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 2an6_1_G DATA FIRST_RESID 114 DATA SEQUENCE LRPVAMVRPT V 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 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L C 0.000 176.870 176.870 -0.000 0.000 1.165 114 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 114 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 115 R N -1.598 118.902 120.500 -0.000 0.000 2.734 115 R HA 0.852 5.192 4.340 -0.000 0.000 0.271 115 R C -3.018 173.282 176.300 -0.000 0.000 1.021 115 R CA -1.812 54.288 56.100 -0.000 0.000 0.893 115 R CB 0.106 30.406 30.300 -0.000 0.000 1.244 115 R HN -0.217 8.053 8.270 -0.000 0.000 0.464 116 P HA 0.175 4.595 4.420 -0.000 0.000 0.268 116 P C -1.054 176.246 177.300 -0.000 0.000 1.204 116 P CA -0.442 62.658 63.100 -0.000 0.000 0.768 116 P CB 0.735 32.435 31.700 -0.000 0.000 0.842 117 V N 1.763 121.677 119.914 -0.000 0.000 2.656 117 V HA 0.731 4.851 4.120 -0.000 0.000 0.307 117 V C -0.243 175.851 176.094 -0.000 0.000 1.051 117 V CA -0.759 61.541 62.300 -0.000 0.000 0.893 117 V CB 1.902 33.725 31.823 -0.000 0.000 0.999 117 V HN 0.699 8.889 8.190 -0.000 0.000 0.426 118 A N 6.419 129.239 122.820 -0.000 0.000 2.410 118 A HA 0.788 5.108 4.320 -0.000 0.000 0.289 118 A C -0.428 177.156 177.584 -0.000 0.000 1.200 118 A CA -0.631 51.406 52.037 -0.000 0.000 0.751 118 A CB 0.981 19.981 19.000 -0.000 0.000 1.161 118 A HN 0.853 9.003 8.150 -0.000 0.000 0.459 119 M N 1.985 121.585 119.600 -0.000 0.000 2.216 119 M HA 0.688 5.168 4.480 -0.000 0.000 0.356 119 M C -1.042 175.258 176.300 -0.000 0.000 1.205 119 M CA -0.526 54.774 55.300 -0.000 0.000 1.122 119 M CB 0.971 33.571 32.600 -0.000 0.000 1.571 119 M HN 0.191 8.481 8.290 -0.000 0.000 0.464 120 V N 2.787 122.701 119.914 -0.000 0.000 2.483 120 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 120 V C 0.101 176.195 176.094 -0.000 0.000 1.027 120 V CA -0.839 61.461 62.300 -0.000 0.000 0.855 120 V CB 1.627 33.450 31.823 -0.000 0.000 0.995 120 V HN 0.860 9.050 8.190 -0.000 0.000 0.424 121 R N 4.983 125.483 120.500 -0.000 0.000 2.502 121 R HA 0.200 4.540 4.340 -0.000 0.000 0.292 121 R C -1.758 174.542 176.300 -0.000 0.000 0.998 121 R CA -0.745 55.355 56.100 -0.000 0.000 1.056 121 R CB 0.340 30.640 30.300 -0.000 0.000 0.939 121 R HN 0.584 8.854 8.270 -0.000 0.000 0.411 122 P HA 0.201 4.621 4.420 -0.000 0.000 0.293 122 P C -0.797 176.503 177.300 -0.000 0.000 1.298 122 P CA -0.281 62.819 63.100 -0.000 0.000 0.757 122 P CB 0.679 32.379 31.700 -0.000 0.000 1.262 123 T N -2.549 112.005 114.554 -0.000 0.000 2.957 123 T HA 0.371 4.721 4.350 -0.000 0.000 0.336 123 T C -0.183 174.517 174.700 -0.000 0.000 1.462 123 T CA -0.711 61.389 62.100 -0.000 0.000 1.073 123 T CB 0.624 69.492 68.868 -0.000 0.000 1.319 123 T HN 0.156 8.396 8.240 -0.000 0.000 0.485 124 V N 0.000 119.914 119.914 -0.000 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 124 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.000