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 1p16_1_D DATA FIRST_RESID 104 DATA SEQUENCE TXPSYSPTXP SYSPTXP 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 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T C 0.000 174.705 174.700 0.008 0.000 1.109 104 T CA 0.000 62.104 62.100 0.007 0.000 1.349 104 T CB 0.000 68.871 68.868 0.005 0.000 0.612 107 S N 0.579 116.309 115.700 0.051 0.000 2.594 107 S HA 0.510 4.980 4.470 -0.000 0.000 0.296 107 S C -0.877 173.783 174.600 0.100 0.000 1.124 107 S CA -0.776 57.467 58.200 0.072 0.000 1.011 107 S CB 1.586 64.813 63.200 0.045 0.000 1.016 107 S HN 0.548 nan 8.310 nan 0.000 0.485 108 Y N 3.465 123.772 120.300 0.013 0.000 2.402 108 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 108 Y C 0.527 176.441 175.900 0.023 0.000 1.076 108 Y CA -0.064 58.050 58.100 0.022 0.000 1.299 108 Y CB 0.866 39.339 38.460 0.021 0.000 1.197 108 Y HN 0.847 nan 8.280 nan 0.000 0.517 109 S N 9.116 124.453 115.700 -0.604 0.000 2.465 109 S HA 0.164 4.634 4.470 -0.000 0.000 0.280 109 S C -1.345 172.854 174.600 -0.669 0.000 1.232 109 S CA -1.284 56.629 58.200 -0.478 0.000 1.066 109 S CB 0.520 63.523 63.200 -0.329 0.000 0.929 109 S HN 0.753 nan 8.310 nan 0.000 0.494 110 P HA -0.063 nan 4.420 nan 0.000 0.215 110 P C 0.903 178.185 177.300 -0.029 0.000 1.157 110 P CA 0.905 64.006 63.100 0.000 0.000 0.859 110 P CB -0.885 30.858 31.700 0.072 0.000 0.786 114 S N 0.378 115.904 115.700 -0.290 0.000 2.423 114 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 114 S C 0.696 175.332 174.600 0.059 0.000 1.028 114 S CA 0.874 59.005 58.200 -0.116 0.000 1.000 114 S CB -0.377 62.741 63.200 -0.137 0.000 0.797 114 S HN 0.598 nan 8.310 nan 0.000 0.487 115 Y N 2.039 122.355 120.300 0.027 0.000 2.356 115 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 115 Y C -0.925 175.013 175.900 0.064 0.000 0.958 115 Y CA -0.933 57.208 58.100 0.068 0.000 1.196 115 Y CB 1.449 39.982 38.460 0.121 0.000 1.137 115 Y HN 0.008 nan 8.280 nan 0.000 0.485 116 S N 9.196 124.576 115.700 -0.534 0.000 2.415 116 S HA 0.251 4.721 4.470 -0.000 0.000 0.313 116 S C -2.644 171.517 174.600 -0.733 0.000 1.067 116 S CA -1.227 56.695 58.200 -0.464 0.000 1.099 116 S CB 0.211 63.271 63.200 -0.232 0.000 0.991 116 S HN 0.540 nan 8.310 nan 0.000 0.491 117 P HA 0.130 nan 4.420 nan 0.000 0.264 117 P C -0.378 176.820 177.300 -0.170 0.000 1.236 117 P CA 0.060 62.913 63.100 -0.412 0.000 0.811 117 P CB 0.308 31.985 31.700 -0.038 0.000 0.840 120 P HA 0.000 nan 4.420 nan 0.000 0.000 120 P CA 0.000 63.103 63.100 0.005 0.000 0.000 120 P CB 0.000 31.704 31.700 0.007 0.000 0.000