I wrote a quick script to replace the b-factor column in my .pdb files with the error in C-alpha chemical shifts (between experimental values and CamShift prediction of that same structure). This was the easy part.
At first PyMol would color the ensemble snapshots with the b-factor values of the first structure. The trick was to load the ensemble object with discrete=1, which loads an individual set b-factors for each structure. The last thing to be adjusted are the minimum and maximum values for spectrum-coloring.
reinitialize
import glob
def load_structure():
native_pdb_file = "/home/andersx/color/1PGB.pdb"
for x in glob.glob("/home/andersx/color/1PGB_opls_colorensemble/col_sample_*.pdb"):
cmd.load(x, "ensemble",discrete=1)
cmd.load(native_pdb_file, "native")
cmd.align("ensemble", "native")
cmd.hide("all")
cmd.center("all")
cmd.h_add
cmd.show("sticks", "ensemble")
cmd.hide("sticks", "ensemble &! n. n+ca+c+o+h")
cmd.show("lines", "native")
cmd.hide("lines", "native &! n. n+ca+c+o+h02")
cmd.spectrum( "b", "blue_red", minimum=0, maximum=8)
cmd.color("grey", "native")
cmd.bg_color("white")
load_structure()
The final result looks something like this: