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 1i51_1_E DATA FIRST_RESID 135 DATA SEQUENCE THADYLLRTG QVVDISDT 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 135 T HA 0.000 nan 4.350 nan 0.000 0.228 135 T C 0.000 174.766 174.700 0.110 0.000 1.109 135 T CA 0.000 62.147 62.100 0.078 0.000 1.349 135 T CB 0.000 68.909 68.868 0.069 0.000 0.612 136 H N 0.324 119.429 119.070 0.058 0.000 2.418 136 H HA 0.253 4.809 4.556 -0.000 0.000 0.300 136 H C 2.252 177.660 175.328 0.132 0.000 1.041 136 H CA 1.538 57.642 56.048 0.094 0.000 1.364 136 H CB -0.018 29.774 29.762 0.050 0.000 1.439 136 H HN 0.699 nan 8.280 nan 0.000 0.540 137 A N 1.249 124.189 122.820 0.200 0.000 1.892 137 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 137 A C 2.040 179.664 177.584 0.067 0.000 1.188 137 A CA 2.281 54.394 52.037 0.126 0.000 0.631 137 A CB -0.666 18.387 19.000 0.089 0.000 0.822 137 A HN 0.473 nan 8.150 nan 0.000 0.447 138 D N -2.041 118.397 120.400 0.062 0.000 2.123 138 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 138 D C 1.685 177.994 176.300 0.015 0.000 0.992 138 D CA 1.629 55.649 54.000 0.033 0.000 0.833 138 D CB -0.369 40.455 40.800 0.041 0.000 0.954 138 D HN 0.626 nan 8.370 nan 0.000 0.455 139 Y N 1.478 121.721 120.300 -0.095 0.000 2.053 139 Y HA -0.231 4.319 4.550 -0.000 0.000 0.277 139 Y C 1.910 177.737 175.900 -0.122 0.000 1.159 139 Y CA 1.497 59.513 58.100 -0.140 0.000 1.125 139 Y CB -0.572 37.726 38.460 -0.270 0.000 0.969 139 Y HN -0.048 nan 8.280 nan 0.000 0.492 140 L N -0.371 120.707 121.223 -0.242 0.000 2.081 140 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 140 L C 2.542 179.281 176.870 -0.218 0.000 1.080 140 L CA 1.540 56.223 54.840 -0.262 0.000 0.754 140 L CB -0.740 41.299 42.059 -0.033 0.000 0.893 140 L HN 0.362 nan 8.230 nan 0.000 0.433 141 L N -0.248 120.895 121.223 -0.133 0.000 2.044 141 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 141 L C 2.824 179.622 176.870 -0.119 0.000 1.075 141 L CA 1.184 55.966 54.840 -0.096 0.000 0.747 141 L CB -0.460 41.571 42.059 -0.047 0.000 0.903 141 L HN 0.350 nan 8.230 nan 0.000 0.435 142 R N -0.127 120.291 120.500 -0.136 0.000 2.235 142 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 142 R C 1.654 177.852 176.300 -0.171 0.000 1.059 142 R CA 1.518 57.546 56.100 -0.121 0.000 0.997 142 R CB -0.815 29.436 30.300 -0.082 0.000 0.884 142 R HN 0.361 nan 8.270 nan 0.000 0.462 143 T N -3.507 110.874 114.554 -0.290 0.000 3.086 143 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 143 T C 1.149 175.727 174.700 -0.204 0.000 1.074 143 T CA 0.081 61.999 62.100 -0.304 0.000 0.988 143 T CB 0.532 69.052 68.868 -0.579 0.000 0.988 143 T HN 0.420 nan 8.240 nan 0.000 0.530 144 G N 1.902 110.602 108.800 -0.167 0.000 2.333 144 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.296 144 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.296 144 G C 0.315 175.157 174.900 -0.098 0.000 1.059 144 G CA 0.413 45.448 45.100 -0.107 0.000 1.050 144 G HN 0.598 nan 8.290 nan 0.000 0.508 145 Q N -1.496 118.235 119.800 -0.114 0.000 2.316 145 Q HA 0.220 4.560 4.340 -0.000 0.000 0.235 145 Q C 1.221 177.200 176.000 -0.036 0.000 0.863 145 Q CA 0.049 55.807 55.803 -0.074 0.000 0.939 145 Q CB 1.138 29.823 28.738 -0.088 0.000 1.108 145 Q HN 0.481 nan 8.270 nan 0.000 0.522 146 V N 3.001 122.892 119.914 -0.038 0.000 2.540 146 V HA 0.087 4.207 4.120 -0.000 0.000 0.297 146 V C 0.282 176.369 176.094 -0.011 0.000 1.024 146 V CA -0.042 62.250 62.300 -0.013 0.000 1.105 146 V CB 0.458 32.273 31.823 -0.012 0.000 0.938 146 V HN 0.126 nan 8.190 nan 0.000 0.482 147 V N 1.423 121.336 119.914 -0.001 0.000 3.114 147 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 147 V C -0.743 175.352 176.094 0.002 0.000 1.168 147 V CA -1.127 61.172 62.300 -0.002 0.000 1.015 147 V CB 2.211 34.033 31.823 -0.002 0.000 1.050 147 V HN 0.687 nan 8.190 nan 0.000 0.433 148 D N 1.814 122.214 120.400 0.001 0.000 2.343 148 D HA 0.317 4.957 4.640 -0.000 0.000 0.255 148 D C 0.678 176.980 176.300 0.003 0.000 1.187 148 D CA -0.273 53.729 54.000 0.002 0.000 0.875 148 D CB 0.984 41.784 40.800 0.000 0.000 1.136 148 D HN 0.498 nan 8.370 nan 0.000 0.469 149 I N 2.775 123.348 120.570 0.005 0.000 3.875 149 I HA -0.027 4.143 4.170 -0.000 0.000 0.329 149 I C 1.495 177.614 176.117 0.004 0.000 1.295 149 I CA 0.193 61.496 61.300 0.005 0.000 1.129 149 I CB -0.854 37.150 38.000 0.007 0.000 1.008 149 I HN 0.310 nan 8.210 nan 0.000 0.413 150 S N 1.136 116.838 115.700 0.003 0.000 2.571 150 S HA -0.127 4.343 4.470 -0.000 0.000 0.245 150 S C 1.326 175.928 174.600 0.002 0.000 0.976 150 S CA 0.556 58.758 58.200 0.003 0.000 0.954 150 S CB -0.305 62.897 63.200 0.002 0.000 0.756 150 S HN 0.459 nan 8.310 nan 0.000 0.535 151 D N 1.554 121.955 120.400 0.003 0.000 2.120 151 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 151 D C 1.042 177.343 176.300 0.002 0.000 0.999 151 D CA 1.049 55.050 54.000 0.002 0.000 0.903 151 D CB -0.807 39.994 40.800 0.003 0.000 1.104 151 D HN 0.242 nan 8.370 nan 0.000 0.466 152 T N 0.000 114.556 114.554 0.003 0.000 0.000 152 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 152 T CA 0.000 62.102 62.100 0.003 0.000 0.000 152 T CB 0.000 68.870 68.868 0.003 0.000 0.000 152 T HN 0.000 nan 8.240 nan 0.000 0.000