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 1axc_1_B DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH SKRRLIFS 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.317 176.300 0.029 0.000 0.893 143 R CA 0.000 56.110 56.100 0.017 0.000 0.921 143 R CB 0.000 30.307 30.300 0.012 0.000 0.687 144 Q N 4.620 124.437 119.800 0.028 0.000 2.239 144 Q HA -0.056 nan 4.340 nan 0.000 0.286 144 Q C 0.112 176.145 176.000 0.055 0.000 1.102 144 Q CA 0.200 56.026 55.803 0.038 0.000 0.936 144 Q CB 0.406 29.160 28.738 0.028 0.000 1.127 144 Q HN 0.153 8.435 8.270 0.020 0.000 0.380 145 T N 1.535 116.147 114.554 0.095 0.000 2.862 145 T HA 0.296 nan 4.350 nan 0.000 0.276 145 T C -0.504 174.293 174.700 0.162 0.000 0.974 145 T CA -1.516 60.669 62.100 0.142 0.000 0.966 145 T CB 1.432 70.475 68.868 0.291 0.000 1.072 145 T HN -0.060 8.241 8.240 0.101 0.000 0.538 146 S N 0.660 116.472 115.700 0.187 0.000 2.599 146 S HA 0.294 nan 4.470 nan 0.000 0.294 146 S C 1.257 176.022 174.600 0.275 0.000 1.094 146 S CA -0.995 57.302 58.200 0.163 0.000 0.931 146 S CB 3.179 66.427 63.200 0.081 0.000 1.093 146 S HN 0.018 8.722 8.310 0.155 -0.301 0.488 147 M N 1.587 121.310 119.600 0.205 0.000 2.144 147 M HA -0.207 nan 4.480 nan 0.000 0.260 147 M C 1.384 177.842 176.300 0.264 0.000 1.067 147 M CA 2.754 58.201 55.300 0.246 0.000 1.095 147 M CB -1.705 30.996 32.600 0.169 0.000 1.365 147 M HN 0.664 9.035 8.290 0.135 0.000 0.406 148 T N -6.849 107.795 114.554 0.150 0.000 3.155 148 T HA -0.187 nan 4.350 nan 0.000 0.264 148 T C 0.892 175.594 174.700 0.004 0.000 1.160 148 T CA 1.694 63.843 62.100 0.081 0.000 1.075 148 T CB -1.452 67.436 68.868 0.034 0.000 0.921 148 T HN -0.043 8.252 8.240 0.121 0.018 0.533 149 D N 0.186 120.555 120.400 -0.052 0.000 2.346 149 D HA 0.077 nan 4.640 nan 0.000 0.206 149 D C 0.124 176.051 176.300 -0.623 0.000 1.001 149 D CA 1.526 55.296 54.000 -0.382 0.000 0.871 149 D CB 0.472 40.894 40.800 -0.629 0.000 0.943 149 D HN 0.049 8.289 8.370 0.105 0.193 0.518 150 F N -2.776 117.032 119.950 -0.236 0.000 2.680 150 F HA 0.064 nan 4.527 nan 0.000 0.290 150 F C -0.003 175.456 175.800 -0.570 0.000 1.114 150 F CA 0.883 58.600 58.000 -0.472 0.000 1.333 150 F CB 1.819 40.376 39.000 -0.739 0.000 1.091 150 F HN -0.668 7.556 8.300 0.134 0.156 0.606 151 Y N -2.873 117.555 120.300 0.213 0.000 2.499 151 Y HA 0.132 nan 4.550 nan 0.000 0.347 151 Y C -0.730 175.244 175.900 0.123 0.000 0.987 151 Y CA -1.496 56.694 58.100 0.151 0.000 1.044 151 Y CB 1.791 40.326 38.460 0.126 0.000 1.245 151 Y HN -0.757 7.569 8.280 0.076 0.000 0.461 152 H N 3.117 122.317 119.070 0.216 0.000 2.929 152 H HA -0.012 nan 4.556 nan 0.000 0.317 152 H C -0.421 174.966 175.328 0.098 0.000 1.031 152 H CA 0.614 56.731 56.048 0.114 0.000 1.466 152 H CB 0.390 30.203 29.762 0.086 0.000 1.482 152 H HN 0.002 8.555 8.280 0.455 0.000 0.561 153 S N 5.522 120.981 115.700 -0.400 0.000 2.549 153 S HA 0.166 nan 4.470 nan 0.000 0.297 153 S C -0.994 173.353 174.600 -0.422 0.000 1.115 153 S CA -0.893 57.137 58.200 -0.283 0.000 1.059 153 S CB 1.511 64.632 63.200 -0.132 0.000 1.046 153 S HN -0.025 8.034 8.310 -0.419 0.000 0.506 154 K N 2.236 122.523 120.400 -0.190 0.000 2.541 154 K HA 0.031 nan 4.320 nan 0.000 0.250 154 K C -0.776 175.788 176.600 -0.059 0.000 0.950 154 K CA -0.141 56.081 56.287 -0.108 0.000 0.805 154 K CB 1.745 34.237 32.500 -0.014 0.000 1.166 154 K HN 0.139 8.322 8.250 -0.111 0.000 0.430 155 R N 4.651 125.121 120.500 -0.051 0.000 2.490 155 R HA 0.027 nan 4.340 nan 0.000 0.278 155 R C -0.390 175.889 176.300 -0.034 0.000 1.069 155 R CA 0.193 56.267 56.100 -0.042 0.000 1.080 155 R CB 0.677 30.953 30.300 -0.040 0.000 1.030 155 R HN 0.216 8.455 8.270 -0.052 0.000 0.491 156 R N 1.525 121.998 120.500 -0.046 0.000 2.621 156 R HA 0.178 nan 4.340 nan 0.000 0.284 156 R C -1.058 175.180 176.300 -0.103 0.000 0.998 156 R CA -0.646 55.422 56.100 -0.054 0.000 0.895 156 R CB 1.950 32.224 30.300 -0.043 0.000 1.195 156 R HN 0.190 8.428 8.270 -0.052 0.000 0.450 157 L N 2.970 124.108 121.223 -0.141 0.000 2.265 157 L HA 0.156 nan 4.340 nan 0.000 0.289 157 L C -0.523 176.093 176.870 -0.423 0.000 1.033 157 L CA -0.743 53.906 54.840 -0.320 0.000 0.814 157 L CB 0.751 42.592 42.059 -0.364 0.000 1.203 157 L HN 0.252 8.428 8.230 -0.089 0.000 0.423 158 I N 3.923 124.243 120.570 -0.418 0.000 2.304 158 I HA 0.089 nan 4.170 nan 0.000 0.291 158 I C -0.450 175.442 176.117 -0.376 0.000 1.018 158 I CA -1.186 59.941 61.300 -0.288 0.000 1.260 158 I CB -0.574 37.342 38.000 -0.141 0.000 1.390 158 I HN 0.337 8.324 8.210 -0.373 0.000 0.475 159 F N 9.754 129.705 119.950 0.001 0.000 2.308 159 F HA 0.198 nan 4.527 nan 0.000 0.370 159 F C -0.260 175.540 175.800 0.001 0.000 1.100 159 F CA -0.161 57.839 58.000 0.001 0.000 1.108 159 F CB -0.121 38.880 39.000 0.001 0.000 1.293 159 F HN 0.325 8.663 8.300 0.063 0.000 0.478 160 S N 0.000 115.791 115.700 0.151 0.000 0.000 160 S HA 0.000 nan 4.470 nan 0.000 0.000 160 S CA 0.000 58.255 58.200 0.091 0.000 0.000 160 S CB 0.000 63.235 63.200 0.058 0.000 0.000 160 S HN 0.000 8.383 8.310 0.122 0.000 0.000