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 3duf_1_J DATA FIRST_RESID 130 DATA SEQUENCE IAMPSVRKYA REKGVDIRLV QGTGKNGRVL KEDIDA 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 130 I HA 0.000 nan 4.170 nan 0.000 0.288 130 I C 0.000 176.121 176.117 0.007 0.000 1.063 130 I CA 0.000 61.303 61.300 0.006 0.000 1.566 130 I CB 0.000 38.002 38.000 0.004 0.000 1.214 131 A N 5.084 127.908 122.820 0.008 0.000 2.608 131 A HA 0.983 5.303 4.320 -0.000 0.000 0.292 131 A C -0.871 176.718 177.584 0.009 0.000 1.066 131 A CA -0.685 51.358 52.037 0.009 0.000 0.676 131 A CB 1.085 20.095 19.000 0.016 0.000 1.277 131 A HN 1.927 nan 8.150 nan 0.000 0.413 132 M N 1.552 121.156 119.600 0.006 0.000 2.217 132 M HA 0.335 4.815 4.480 -0.000 0.000 0.354 132 M C -1.793 174.514 176.300 0.013 0.000 1.225 132 M CA -1.576 53.727 55.300 0.005 0.000 1.137 132 M CB 0.127 32.725 32.600 -0.004 0.000 1.576 132 M HN 0.397 nan 8.290 nan 0.000 0.461 133 P HA -0.200 nan 4.420 nan 0.000 0.217 133 P C 1.494 178.810 177.300 0.027 0.000 1.148 133 P CA 1.355 64.466 63.100 0.018 0.000 0.834 133 P CB 0.181 31.889 31.700 0.013 0.000 0.783 134 S N -1.414 114.299 115.700 0.021 0.000 2.383 134 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 134 S C 1.793 176.425 174.600 0.052 0.000 1.026 134 S CA 1.056 59.273 58.200 0.029 0.000 0.981 134 S CB -0.899 62.302 63.200 0.002 0.000 0.818 134 S HN -0.142 nan 8.310 nan 0.000 0.472 135 V N 3.759 123.694 119.914 0.035 0.000 2.255 135 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 135 V C 2.527 178.688 176.094 0.112 0.000 1.038 135 V CA 2.078 64.413 62.300 0.058 0.000 1.008 135 V CB -0.820 31.018 31.823 0.024 0.000 0.645 135 V HN 0.630 nan 8.190 nan 0.000 0.449 136 R N 0.908 121.450 120.500 0.070 0.000 2.293 136 R HA -0.133 4.207 4.340 -0.000 0.000 0.219 136 R C 2.045 178.382 176.300 0.062 0.000 1.091 136 R CA 1.356 57.493 56.100 0.062 0.000 1.004 136 R CB -0.327 29.995 30.300 0.037 0.000 0.865 136 R HN 0.387 nan 8.270 nan 0.000 0.469 137 K N 0.397 120.844 120.400 0.079 0.000 2.308 137 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 137 K C 1.392 178.043 176.600 0.085 0.000 1.049 137 K CA 0.329 56.654 56.287 0.064 0.000 0.991 137 K CB -0.004 32.530 32.500 0.058 0.000 0.836 137 K HN 0.267 nan 8.250 nan 0.000 0.500 138 Y N 1.010 121.310 120.300 -0.000 0.000 2.263 138 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 138 Y C 1.889 177.789 175.900 -0.000 0.000 1.130 138 Y CA 1.559 59.659 58.100 -0.000 0.000 1.179 138 Y CB -0.073 38.387 38.460 -0.000 0.000 0.998 138 Y HN 0.090 nan 8.280 nan 0.000 0.532 139 A N 0.637 123.501 122.820 0.074 0.000 1.968 139 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 139 A C 2.324 179.868 177.584 -0.066 0.000 1.169 139 A CA 1.318 53.349 52.037 -0.011 0.000 0.638 139 A CB -0.712 18.326 19.000 0.064 0.000 0.812 139 A HN 0.527 nan 8.150 nan 0.000 0.446 140 R N 0.570 121.048 120.500 -0.037 0.000 2.083 140 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 140 R C 2.003 178.264 176.300 -0.066 0.000 1.137 140 R CA 1.930 58.008 56.100 -0.037 0.000 0.951 140 R CB -0.281 30.012 30.300 -0.013 0.000 0.851 140 R HN 0.802 nan 8.270 nan 0.000 0.434 141 E N -0.478 119.662 120.200 -0.099 0.000 2.482 141 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 141 E C 0.763 177.276 176.600 -0.146 0.000 1.047 141 E CA 0.481 56.816 56.400 -0.108 0.000 0.869 141 E CB 0.262 29.899 29.700 -0.105 0.000 0.836 141 E HN 0.081 nan 8.360 nan 0.000 0.520 142 K N 0.677 120.960 120.400 -0.195 0.000 2.387 142 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 142 K C 0.731 177.267 176.600 -0.107 0.000 1.022 142 K CA 0.470 56.644 56.287 -0.188 0.000 1.128 142 K CB 0.640 32.966 32.500 -0.289 0.000 0.853 142 K HN 0.284 nan 8.250 nan 0.000 0.523 143 G N 1.641 110.392 108.800 -0.081 0.000 2.350 143 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.298 143 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.298 143 G C -0.215 174.662 174.900 -0.040 0.000 1.037 143 G CA 0.294 45.364 45.100 -0.050 0.000 1.074 143 G HN 0.088 nan 8.290 nan 0.000 0.511 144 V N 0.028 119.919 119.914 -0.038 0.000 2.638 144 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 144 V C -0.299 175.791 176.094 -0.007 0.000 1.052 144 V CA -1.088 61.200 62.300 -0.019 0.000 0.885 144 V CB 2.136 33.949 31.823 -0.016 0.000 0.999 144 V HN 0.392 nan 8.190 nan 0.000 0.424 145 D N 3.093 123.492 120.400 -0.001 0.000 2.365 145 D HA 0.226 4.866 4.640 -0.000 0.000 0.237 145 D C 0.918 177.225 176.300 0.011 0.000 1.190 145 D CA -0.078 53.924 54.000 0.004 0.000 0.867 145 D CB 1.242 42.044 40.800 0.002 0.000 1.050 145 D HN 0.560 nan 8.370 nan 0.000 0.491 146 I N 3.561 124.140 120.570 0.016 0.000 2.657 146 I HA -0.280 3.890 4.170 -0.000 0.000 0.261 146 I C 2.251 178.378 176.117 0.016 0.000 1.212 146 I CA 0.962 62.275 61.300 0.022 0.000 1.453 146 I CB 0.164 38.179 38.000 0.027 0.000 1.092 146 I HN 0.422 nan 8.210 nan 0.000 0.452 147 R N 0.183 120.690 120.500 0.012 0.000 2.339 147 R HA 0.132 4.472 4.340 -0.000 0.000 0.199 147 R C 1.513 177.819 176.300 0.009 0.000 1.018 147 R CA 1.283 57.389 56.100 0.009 0.000 1.036 147 R CB -1.820 28.484 30.300 0.007 0.000 0.899 147 R HN 0.491 nan 8.270 nan 0.000 0.473 148 L N -1.106 120.123 121.223 0.010 0.000 2.349 148 L HA 0.726 5.066 4.340 -0.000 0.000 0.200 148 L C 1.950 178.827 176.870 0.011 0.000 1.064 148 L CA 0.698 55.543 54.840 0.009 0.000 0.821 148 L CB -1.145 nan 42.059 nan 0.000 1.027 148 L HN 0.531 nan 8.230 nan 0.000 0.476 149 V N 1.142 121.065 119.914 0.015 0.000 2.509 149 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 149 V C 0.499 176.601 176.094 0.014 0.000 1.014 149 V CA 0.062 62.372 62.300 0.017 0.000 1.127 149 V CB -0.280 31.558 31.823 0.025 0.000 0.925 149 V HN 0.720 nan 8.190 nan 0.000 0.480 150 Q N 4.608 124.415 119.800 0.011 0.000 2.286 150 Q HA 0.493 4.833 4.340 -0.000 0.000 0.267 150 Q C 0.519 176.525 176.000 0.009 0.000 1.028 150 Q CA 0.942 56.751 55.803 0.009 0.000 0.901 150 Q CB 0.970 29.713 28.738 0.007 0.000 1.183 150 Q HN 1.038 nan 8.270 nan 0.000 0.392 151 G N 2.794 111.599 108.800 0.008 0.000 2.361 151 G HA2 0.183 4.143 3.960 -0.000 0.000 0.260 151 G HA3 0.183 4.143 3.960 -0.000 0.000 0.260 151 G C 0.141 175.043 174.900 0.004 0.000 1.261 151 G CA -0.376 44.728 45.100 0.006 0.000 0.897 151 G HN 0.757 nan 8.290 nan 0.000 0.499 152 T N 0.955 115.511 114.554 0.002 0.000 3.107 152 T HA 0.334 4.684 4.350 -0.000 0.000 0.249 152 T C 1.494 176.193 174.700 -0.002 0.000 1.096 152 T CA 0.797 62.897 62.100 0.000 0.000 1.012 152 T CB 0.402 69.270 68.868 -0.001 0.000 0.977 152 T HN 1.065 nan 8.240 nan 0.000 0.527 153 G N 1.594 110.393 108.800 -0.002 0.000 4.553 153 G HA2 0.080 4.040 3.960 -0.000 0.000 0.222 153 G HA3 0.080 4.040 3.960 -0.000 0.000 0.222 153 G C 0.290 175.188 174.900 -0.003 0.000 0.795 153 G CA -0.412 44.685 45.100 -0.004 0.000 1.181 153 G HN 0.048 nan 8.290 nan 0.000 0.766 154 K N -0.273 120.127 120.400 0.000 0.000 3.426 154 K HA -0.196 4.124 4.320 -0.000 0.000 0.315 154 K C 0.363 176.964 176.600 0.001 0.000 1.293 154 K CA 0.959 57.248 56.287 0.004 0.000 0.955 154 K CB -2.442 30.060 32.500 0.004 0.000 1.238 154 K HN 0.610 nan 8.250 nan 0.000 0.441 155 N N 1.227 119.924 118.700 -0.006 0.000 2.219 155 N HA -0.035 4.705 4.740 -0.000 0.000 0.263 155 N C 1.208 176.704 175.510 -0.024 0.000 1.269 155 N CA 1.408 54.447 53.050 -0.018 0.000 0.831 155 N CB 0.307 38.782 38.487 -0.019 0.000 1.059 155 N HN 0.418 nan 8.380 nan 0.000 0.475 156 G N 1.134 109.900 108.800 -0.057 0.000 3.414 156 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.258 156 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.258 156 G C 1.119 175.925 174.900 -0.156 0.000 1.348 156 G CA -0.188 44.850 45.100 -0.103 0.000 1.319 156 G HN 0.593 nan 8.290 nan 0.000 0.555 157 R N -0.864 119.594 120.500 -0.071 0.000 2.663 157 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 157 R C 2.043 178.340 176.300 -0.005 0.000 0.870 157 R CA 0.749 56.816 56.100 -0.054 0.000 1.040 157 R CB 0.250 30.519 30.300 -0.052 0.000 1.524 157 R HN 0.254 nan 8.270 nan 0.000 0.643 158 V N 1.357 121.272 119.914 0.002 0.000 3.510 158 V HA 0.027 4.147 4.120 -0.000 0.000 0.270 158 V C 1.516 177.629 176.094 0.032 0.000 1.201 158 V CA 0.848 63.157 62.300 0.014 0.000 1.166 158 V CB -0.249 31.580 31.823 0.009 0.000 0.825 158 V HN 0.311 nan 8.190 nan 0.000 0.484 159 L N -2.236 119.020 121.223 0.054 0.000 2.554 159 L HA 0.510 4.850 4.340 -0.000 0.000 0.225 159 L C 1.957 178.891 176.870 0.108 0.000 1.104 159 L CA 1.116 56.005 54.840 0.083 0.000 0.866 159 L CB -0.518 41.613 42.059 0.120 0.000 1.047 159 L HN 0.118 nan 8.230 nan 0.000 0.468 160 K N 0.832 121.299 120.400 0.111 0.000 2.243 160 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 160 K C 2.049 178.688 176.600 0.065 0.000 1.051 160 K CA 1.238 57.597 56.287 0.120 0.000 0.970 160 K CB -0.041 32.525 32.500 0.110 0.000 0.755 160 K HN 0.622 nan 8.250 nan 0.000 0.465 161 E N -0.017 120.211 120.200 0.046 0.000 2.152 161 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 161 E C 1.230 177.847 176.600 0.028 0.000 0.983 161 E CA 1.398 57.815 56.400 0.029 0.000 0.818 161 E CB -0.055 29.658 29.700 0.021 0.000 0.758 161 E HN 0.385 nan 8.360 nan 0.000 0.467 162 D N 0.237 120.656 120.400 0.033 0.000 2.084 162 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 162 D C 2.008 178.322 176.300 0.023 0.000 0.985 162 D CA 1.565 55.580 54.000 0.026 0.000 0.826 162 D CB -0.079 40.738 40.800 0.029 0.000 0.978 162 D HN 0.219 nan 8.370 nan 0.000 0.456 163 I N 0.316 120.904 120.570 0.029 0.000 2.300 163 I HA -0.282 3.888 4.170 -0.000 0.000 0.252 163 I C 1.867 177.992 176.117 0.014 0.000 1.119 163 I CA 1.527 62.838 61.300 0.018 0.000 1.384 163 I CB -0.304 37.710 38.000 0.024 0.000 1.062 163 I HN 0.218 nan 8.210 nan 0.000 0.426 164 D N 0.310 120.721 120.400 0.019 0.000 2.146 164 D HA 0.082 4.721 4.640 -0.000 0.000 0.209 164 D C 0.947 177.254 176.300 0.010 0.000 0.973 164 D CA 1.008 55.017 54.000 0.014 0.000 0.860 164 D CB 0.180 40.990 40.800 0.016 0.000 1.015 164 D HN 0.286 nan 8.370 nan 0.000 0.465 165 A N 0.000 122.827 122.820 0.011 0.000 2.254 165 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 165 A CA 0.000 52.042 52.037 0.009 0.000 0.836 165 A CB 0.000 19.005 19.000 0.009 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486