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 1ssc_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHFDAS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.392 177.300 0.154 0.000 1.155 114 P CA 0.000 63.156 63.100 0.093 0.000 0.800 114 P CB 0.000 31.739 31.700 0.066 0.000 0.726 115 Y N 1.921 122.224 120.300 0.006 0.000 2.539 115 Y HA 0.487 5.037 4.550 -0.000 0.000 0.352 115 Y C 0.183 176.089 175.900 0.009 0.000 1.004 115 Y CA -0.353 57.751 58.100 0.007 0.000 1.278 115 Y CB 0.061 38.523 38.460 0.004 0.000 1.136 115 Y HN 0.346 nan 8.280 nan 0.000 0.528 116 V N 4.073 123.907 119.914 -0.133 0.000 3.074 116 V HA 0.749 4.868 4.120 -0.001 0.000 0.314 116 V C -2.498 173.481 176.094 -0.191 0.000 1.117 116 V CA -2.757 59.464 62.300 -0.132 0.000 1.014 116 V CB 1.138 32.936 31.823 -0.041 0.000 1.057 116 V HN 0.589 nan 8.190 nan 0.000 0.438 117 P HA 0.429 nan 4.420 nan 0.000 0.271 117 P C 0.009 177.284 177.300 -0.042 0.000 1.220 117 P CA -0.009 63.033 63.100 -0.095 0.000 0.768 117 P CB 1.508 33.176 31.700 -0.054 0.000 0.848 118 V N 1.249 121.152 119.914 -0.019 0.000 3.502 118 V HA 0.134 4.253 4.120 -0.001 0.000 0.288 118 V C -0.103 176.062 176.094 0.118 0.000 1.461 118 V CA 0.328 62.647 62.300 0.032 0.000 1.029 118 V CB -0.524 31.298 31.823 -0.002 0.000 0.843 118 V HN 0.778 nan 8.190 nan 0.000 0.438 119 H N -1.137 117.931 119.070 -0.003 0.000 3.085 119 H HA 0.401 4.957 4.556 -0.001 0.000 0.356 119 H C -1.753 173.607 175.328 0.053 0.000 1.178 119 H CA -0.754 55.314 56.048 0.033 0.000 1.214 119 H CB 1.462 31.228 29.762 0.005 0.000 1.881 119 H HN -0.013 nan 8.280 nan 0.000 0.538 120 F N 4.392 124.010 119.950 -0.553 0.000 2.391 120 F HA 0.232 4.759 4.527 -0.000 0.000 0.359 120 F C 0.479 175.803 175.800 -0.793 0.000 1.122 120 F CA -0.162 57.560 58.000 -0.463 0.000 1.120 120 F CB 0.988 39.841 39.000 -0.244 0.000 1.142 120 F HN 0.800 nan 8.300 nan 0.000 0.483 121 D N 3.545 123.474 120.400 -0.784 0.000 2.259 121 D HA 0.399 5.038 4.640 -0.001 0.000 0.216 121 D C -0.336 175.856 176.300 -0.179 0.000 0.961 121 D CA 1.035 54.812 54.000 -0.372 0.000 0.878 121 D CB 0.493 41.219 40.800 -0.123 0.000 1.009 121 D HN 0.596 nan 8.370 nan 0.000 0.490 122 A N -1.029 121.582 122.820 -0.348 0.000 2.549 122 A HA 0.538 4.858 4.320 -0.001 0.000 0.291 122 A C -1.368 176.136 177.584 -0.134 0.000 1.034 122 A CA -0.392 51.590 52.037 -0.092 0.000 0.655 122 A CB 0.634 19.600 19.000 -0.057 0.000 1.299 122 A HN 0.135 nan 8.150 nan 0.000 0.427 123 S N -0.163 115.588 115.700 0.085 0.000 2.482 123 S HA 0.863 5.333 4.470 -0.001 0.000 0.303 123 S C -0.569 174.053 174.600 0.037 0.000 1.091 123 S CA -0.621 57.639 58.200 0.100 0.000 1.057 123 S CB 1.540 64.856 63.200 0.194 0.000 1.031 123 S HN 1.672 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.923 119.914 0.015 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 124 V CA 0.000 62.304 62.300 0.007 0.000 0.000 124 V CB 0.000 31.816 31.823 -0.012 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000