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 1kpr_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTVLL 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 M N 2.200 121.800 119.600 -0.000 0.000 2.202 2 M HA 0.868 5.348 4.480 -0.000 0.000 0.316 2 M C 0.523 176.823 176.300 -0.000 0.000 1.138 2 M CA 0.432 55.732 55.300 -0.000 0.000 1.151 2 M CB 0.985 33.585 32.600 -0.000 0.000 1.422 2 M HN 1.572 9.862 8.290 -0.000 0.000 0.471 3 A N 2.563 125.383 122.820 -0.000 0.000 2.540 3 A HA 0.287 4.607 4.320 -0.000 0.000 0.239 3 A C -1.103 176.481 177.584 -0.000 0.000 1.061 3 A CA -1.140 50.897 52.037 -0.000 0.000 0.758 3 A CB -0.819 18.181 19.000 -0.000 0.000 0.991 3 A HN 0.872 9.022 8.150 -0.000 0.000 0.502 4 P HA -0.167 4.253 4.420 -0.000 0.000 0.215 4 P C 0.494 177.794 177.300 -0.000 0.000 1.163 4 P CA 1.367 64.467 63.100 -0.000 0.000 0.894 4 P CB 0.207 31.907 31.700 -0.000 0.000 0.791 5 R N -1.235 119.265 120.500 -0.000 0.000 2.725 5 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 5 R C -0.913 175.387 176.300 -0.000 0.000 0.987 5 R CA -0.414 55.686 56.100 -0.000 0.000 0.901 5 R CB 2.114 32.413 30.300 -0.000 0.000 1.207 5 R HN -0.090 8.180 8.270 -0.000 0.000 0.463 6 T N 0.984 115.538 114.554 -0.000 0.000 2.948 6 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 6 T C -0.489 174.211 174.700 -0.000 0.000 1.019 6 T CA -0.478 61.622 62.100 -0.000 0.000 1.013 6 T CB 1.190 70.058 68.868 -0.000 0.000 1.117 6 T HN 0.270 8.510 8.240 -0.000 0.000 0.533 7 V N 3.466 123.380 119.914 -0.000 0.000 2.637 7 V HA 0.277 4.397 4.120 -0.000 0.000 0.296 7 V C 0.226 176.320 176.094 -0.000 0.000 1.046 7 V CA -0.576 61.724 62.300 -0.000 0.000 1.066 7 V CB 0.934 32.758 31.823 -0.000 0.000 0.968 7 V HN 0.646 8.836 8.190 -0.000 0.000 0.483 8 L N 6.361 127.584 121.223 -0.000 0.000 2.265 8 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 8 L C -0.124 176.746 176.870 -0.000 0.000 1.058 8 L CA 0.559 55.399 54.840 -0.000 0.000 0.809 8 L CB 0.459 42.519 42.059 -0.000 0.000 1.179 8 L HN 0.495 8.725 8.230 -0.000 0.000 0.429 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502