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 1ee4_1_C DATA FIRST_RESID 320 DATA SEQUENCE PAAKRVKLD 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 320 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 320 P C 0.000 177.300 177.300 -0.000 0.000 1.155 320 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 320 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 321 A N -0.115 122.705 122.820 -0.000 0.000 2.565 321 A HA 0.433 4.753 4.320 -0.000 0.000 0.237 321 A C 1.351 178.935 177.584 -0.000 0.000 1.053 321 A CA 0.690 52.727 52.037 -0.000 0.000 0.755 321 A CB -0.073 18.927 19.000 -0.000 0.000 0.980 321 A HN 0.750 8.900 8.150 -0.000 0.000 0.506 322 A N 2.684 125.504 122.820 -0.000 0.000 1.970 322 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 322 A C 1.103 178.687 177.584 -0.000 0.000 1.170 322 A CA 1.167 53.204 52.037 -0.000 0.000 0.645 322 A CB -0.039 18.961 19.000 -0.000 0.000 0.816 322 A HN 0.761 8.911 8.150 -0.000 0.000 0.447 323 K N -0.529 119.871 120.400 -0.000 0.000 2.267 323 K HA 0.658 4.978 4.320 -0.000 0.000 0.246 323 K C -1.054 175.546 176.600 -0.000 0.000 0.954 323 K CA -0.632 55.655 56.287 -0.000 0.000 0.824 323 K CB 1.970 34.470 32.500 -0.000 0.000 1.167 323 K HN 0.165 8.415 8.250 -0.000 0.000 0.431 324 R N 1.105 121.605 120.500 -0.000 0.000 2.515 324 R HA 0.288 4.628 4.340 -0.000 0.000 0.291 324 R C -0.942 175.358 176.300 -0.000 0.000 1.046 324 R CA -0.770 55.330 56.100 -0.000 0.000 0.914 324 R CB 1.883 32.183 30.300 -0.000 0.000 1.191 324 R HN 0.253 8.523 8.270 -0.000 0.000 0.435 325 V N 2.970 122.883 119.914 -0.000 0.000 2.614 325 V HA 0.104 4.224 4.120 -0.000 0.000 0.291 325 V C 0.444 176.538 176.094 -0.000 0.000 1.049 325 V CA -0.122 62.178 62.300 -0.000 0.000 1.038 325 V CB 1.055 32.878 31.823 -0.000 0.000 0.980 325 V HN 0.594 8.784 8.190 -0.000 0.000 0.481 326 K N 4.049 124.449 120.400 -0.000 0.000 2.264 326 K HA 0.466 4.786 4.320 -0.000 0.000 0.277 326 K C 0.182 176.782 176.600 -0.000 0.000 1.067 326 K CA -0.395 55.892 56.287 -0.000 0.000 0.900 326 K CB 0.572 33.072 32.500 -0.000 0.000 1.124 326 K HN 0.654 8.904 8.250 -0.000 0.000 0.469 327 L N 2.330 123.553 121.223 -0.000 0.000 2.642 327 L HA 0.227 4.567 4.340 -0.000 0.000 0.233 327 L C -0.370 176.500 176.870 -0.000 0.000 1.077 327 L CA -0.282 54.558 54.840 -0.000 0.000 0.879 327 L CB 0.064 42.123 42.059 -0.000 0.000 1.151 327 L HN 0.793 9.023 8.230 -0.000 0.000 0.495 328 D N 0.000 120.400 120.400 -0.000 0.000 6.856 328 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 328 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 328 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 328 D HN 0.000 8.370 8.370 -0.000 0.000 0.683