REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x7q_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTFPPTEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.522 32.500 0.036 0.000 1.064 2 T N -0.830 113.760 114.554 0.060 0.000 2.860 2 T HA 0.337 4.687 4.350 0.000 0.000 0.299 2 T C 0.075 174.864 174.700 0.149 0.000 1.045 2 T CA -0.503 61.651 62.100 0.089 0.000 1.071 2 T CB 0.432 69.335 68.868 0.058 0.000 0.985 2 T HN 0.331 nan 8.240 nan 0.000 0.537 3 F N 3.299 123.249 119.950 -0.000 0.000 2.396 3 F HA 0.511 5.038 4.527 -0.000 0.000 0.343 3 F C -2.055 173.745 175.800 -0.000 0.000 1.104 3 F CA -2.599 55.401 58.000 -0.000 0.000 1.161 3 F CB -0.078 38.922 39.000 -0.000 0.000 1.146 3 F HN 0.449 nan 8.300 nan 0.000 0.522 4 P HA 0.203 nan 4.420 nan 0.000 0.271 4 P C -2.683 174.303 177.300 -0.523 0.000 1.233 4 P CA -0.954 61.899 63.100 -0.412 0.000 0.789 4 P CB -0.473 31.007 31.700 -0.367 0.000 0.951 5 P HA 0.021 nan 4.420 nan 0.000 0.264 5 P C 0.252 177.431 177.300 -0.201 0.000 1.183 5 P CA 0.376 63.372 63.100 -0.173 0.000 0.763 5 P CB 0.154 31.796 31.700 -0.097 0.000 0.807 6 T N 1.467 115.974 114.554 -0.078 0.000 2.814 6 T HA 0.097 4.447 4.350 0.000 0.000 0.284 6 T C 0.190 174.889 174.700 -0.002 0.000 0.998 6 T CA -0.664 61.432 62.100 -0.007 0.000 0.935 6 T CB 0.285 69.252 68.868 0.165 0.000 1.167 6 T HN 0.310 nan 8.240 nan 0.000 0.545 7 E N 2.213 122.426 120.200 0.022 0.000 2.442 7 E HA 0.114 4.464 4.350 0.000 0.000 0.262 7 E C -1.841 174.766 176.600 0.012 0.000 1.004 7 E CA -1.073 55.335 56.400 0.012 0.000 0.928 7 E CB 0.510 30.222 29.700 0.021 0.000 0.937 7 E HN 0.436 nan 8.360 nan 0.000 0.446 8 P HA -0.003 nan 4.420 nan 0.000 0.268 8 P C -0.257 177.049 177.300 0.010 0.000 1.208 8 P CA 0.334 63.437 63.100 0.006 0.000 0.777 8 P CB 0.775 32.476 31.700 0.001 0.000 0.875 9 K N 0.000 120.406 120.400 0.011 0.000 2.780 9 K HA 0.000 4.320 4.320 0.000 0.000 0.191 9 K CA 0.000 56.294 56.287 0.011 0.000 0.838 9 K CB 0.000 32.507 32.500 0.011 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543