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 1vdi_1_A DATA FIRST_RESID 131 DATA SEQUENCE KVNMDLRANL KQVKKEDTEK EKDLRDVGDW RKNIEEKSGM EGRKKMFEAG DATA SEQUENCE ES 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 131 K HA 0.000 4.322 4.320 0.004 0.000 0.191 131 K C 0.000 176.602 176.600 0.003 0.000 0.988 131 K CA 0.000 56.289 56.287 0.004 0.000 0.838 131 K CB 0.000 32.503 32.500 0.005 0.000 1.064 132 V N 4.063 123.978 119.914 0.002 0.000 2.229 132 V HA -0.396 3.724 4.120 0.001 0.000 0.243 132 V C 0.858 176.953 176.094 0.002 0.000 1.042 132 V CA 3.501 65.802 62.300 0.001 0.000 1.000 132 V CB -0.393 31.430 31.823 0.001 0.000 0.637 132 V HN 0.263 8.454 8.190 0.002 0.000 0.446 133 N N -1.138 117.563 118.700 0.002 0.000 2.187 133 N HA -0.316 4.425 4.740 0.001 0.000 0.194 133 N C 2.115 177.627 175.510 0.003 0.000 1.002 133 N CA 2.908 55.959 53.050 0.002 0.000 0.882 133 N CB -0.593 37.895 38.487 0.003 0.000 1.003 133 N HN 0.304 8.685 8.380 0.002 0.000 0.443 134 M N 0.290 119.893 119.600 0.004 0.000 2.081 134 M HA -0.182 4.302 4.480 0.007 0.000 0.261 134 M C 1.976 178.278 176.300 0.004 0.000 1.075 134 M CA 2.199 57.502 55.300 0.006 0.000 1.133 134 M CB -1.071 31.534 32.600 0.007 0.000 1.330 134 M HN -0.260 7.906 8.290 0.004 0.126 0.414 135 D N 0.278 120.679 120.400 0.002 0.000 2.203 135 D HA -0.309 4.331 4.640 0.001 0.000 0.199 135 D C 2.991 179.289 176.300 -0.003 0.000 0.997 135 D CA 3.568 57.568 54.000 -0.000 0.000 0.863 135 D CB -0.047 40.753 40.800 -0.001 0.000 0.928 135 D HN -0.369 7.946 8.370 0.003 0.056 0.458 136 L N -0.162 121.059 121.223 -0.002 0.000 2.049 136 L HA -0.234 4.102 4.340 -0.006 0.000 0.203 136 L C 1.139 178.006 176.870 -0.004 0.000 1.074 136 L CA 3.164 58.002 54.840 -0.004 0.000 0.749 136 L CB 0.042 42.099 42.059 -0.003 0.000 0.907 136 L HN 0.063 8.182 8.230 -0.000 0.111 0.439 137 R N -1.359 119.141 120.500 -0.000 0.000 2.136 137 R HA -0.550 3.791 4.340 0.001 0.000 0.242 137 R C 2.038 178.338 176.300 -0.001 0.000 1.131 137 R CA 3.774 59.875 56.100 0.002 0.000 0.937 137 R CB -0.687 29.617 30.300 0.007 0.000 0.863 137 R HN -0.099 8.111 8.270 0.001 0.061 0.435 138 A N -2.304 120.516 122.820 -0.000 0.000 1.858 138 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 138 A C 1.599 179.172 177.584 -0.019 0.000 1.190 138 A CA 2.588 54.622 52.037 -0.005 0.000 0.617 138 A CB -0.738 18.262 19.000 -0.000 0.000 0.827 138 A HN 0.020 8.171 8.150 0.002 0.000 0.443 139 N N -1.343 117.347 118.700 -0.017 0.000 2.064 139 N HA -0.330 4.394 4.740 -0.027 0.000 0.200 139 N C 1.888 177.382 175.510 -0.027 0.000 1.028 139 N CA 2.738 55.775 53.050 -0.022 0.000 0.880 139 N CB -0.137 38.341 38.487 -0.016 0.000 1.062 139 N HN -0.440 7.824 8.380 -0.011 0.109 0.454 140 L N -0.334 120.877 121.223 -0.020 0.000 1.973 140 L HA -0.200 4.127 4.340 -0.023 0.000 0.208 140 L C 1.530 178.384 176.870 -0.026 0.000 1.073 140 L CA 2.644 57.472 54.840 -0.020 0.000 0.746 140 L CB 0.197 42.248 42.059 -0.013 0.000 0.891 140 L HN 0.135 8.253 8.230 -0.014 0.104 0.433 141 K N -1.586 118.803 120.400 -0.019 0.000 2.037 141 K HA -0.247 4.064 4.320 -0.016 0.000 0.224 141 K C -0.683 175.891 176.600 -0.044 0.000 0.963 141 K CA 1.470 57.746 56.287 -0.018 0.000 1.063 141 K CB 0.384 32.884 32.500 0.000 0.000 0.779 141 K HN -0.040 8.110 8.250 -0.012 0.094 0.512 142 Q N -4.381 115.393 119.800 -0.043 0.000 2.467 142 Q HA -0.235 4.063 4.340 -0.071 0.000 0.035 142 Q C -1.092 174.809 176.000 -0.165 0.000 1.486 142 Q CA 0.577 56.322 55.803 -0.097 0.000 0.212 142 Q CB -0.036 28.630 28.738 -0.119 0.000 3.735 142 Q HN -0.251 8.009 8.270 -0.017 0.000 0.308 143 V N 1.529 121.228 119.914 -0.360 0.000 2.699 143 V HA -0.292 3.769 4.120 -0.365 -0.160 0.296 143 V C -0.749 175.050 176.094 -0.492 0.000 1.030 143 V CA 1.655 63.508 62.300 -0.746 0.000 1.219 143 V CB -0.183 30.461 31.823 -1.965 0.000 0.848 143 V HN 0.342 8.303 8.190 -0.383 0.000 0.468 144 K N 8.684 128.968 120.400 -0.194 0.000 2.541 144 K HA 0.362 4.594 4.320 -0.148 0.000 0.250 144 K C -1.816 174.822 176.600 0.063 0.000 0.950 144 K CA -1.217 55.021 56.287 -0.082 0.000 0.805 144 K CB 1.507 33.983 32.500 -0.040 0.000 1.166 144 K HN 0.323 8.576 8.250 0.006 0.000 0.430 145 K N 2.555 122.993 120.400 0.063 0.000 2.533 145 K HA 0.212 4.609 4.320 0.128 0.000 0.272 145 K C -1.830 174.815 176.600 0.075 0.000 0.985 145 K CA -0.513 55.855 56.287 0.135 0.000 0.876 145 K CB 2.034 34.707 32.500 0.289 0.000 1.452 145 K HN 0.249 8.497 8.250 -0.003 0.000 0.439 146 E N -1.493 118.750 120.200 0.071 0.000 2.676 146 E HA 0.249 4.623 4.350 0.040 0.000 0.225 146 E C -1.315 175.313 176.600 0.047 0.000 0.944 146 E CA 0.202 56.630 56.400 0.047 0.000 1.156 146 E CB 2.091 31.810 29.700 0.032 0.000 1.117 146 E HN 0.269 8.677 8.360 0.080 0.000 0.523 147 D N -1.304 119.132 120.400 0.060 0.000 2.787 147 D HA 0.136 4.803 4.640 0.046 0.000 0.215 147 D C -0.834 175.499 176.300 0.055 0.000 1.246 147 D CA -0.120 53.910 54.000 0.049 0.000 0.798 147 D CB 2.156 42.977 40.800 0.034 0.000 1.649 147 D HN -0.366 8.051 8.370 0.078 0.000 0.507 148 T N 1.126 115.709 114.554 0.048 0.000 2.653 148 T HA -0.409 3.970 4.350 0.049 0.000 0.267 148 T C 1.034 175.747 174.700 0.021 0.000 1.037 148 T CA 4.001 66.122 62.100 0.036 0.000 1.159 148 T CB 0.345 69.228 68.868 0.024 0.000 0.859 148 T HN 0.244 8.510 8.240 0.043 0.000 0.449 149 E N -2.672 117.540 120.200 0.020 0.000 2.107 149 E HA -0.170 4.368 4.350 0.005 -0.185 0.191 149 E C 0.422 177.034 176.600 0.020 0.000 0.982 149 E CA 1.589 57.997 56.400 0.013 0.000 0.809 149 E CB -0.252 29.454 29.700 0.011 0.000 0.756 149 E HN 0.114 8.489 8.360 0.022 -0.002 0.459 150 K N 0.596 121.016 120.400 0.033 0.000 2.299 150 K HA 0.141 4.482 4.320 0.036 0.000 0.268 150 K C -2.009 174.634 176.600 0.072 0.000 1.075 150 K CA -0.833 55.480 56.287 0.042 0.000 0.936 150 K CB 0.261 32.782 32.500 0.036 0.000 1.228 150 K HN -0.650 7.513 8.250 0.035 0.108 0.454 151 E N 1.250 121.499 120.200 0.083 0.000 2.429 151 E HA 0.220 4.680 4.350 0.183 0.000 0.276 151 E C -1.169 175.527 176.600 0.159 0.000 0.953 151 E CA -2.107 54.388 56.400 0.157 0.000 0.787 151 E CB 2.550 32.350 29.700 0.167 0.000 1.307 151 E HN 0.022 8.417 8.360 0.059 0.000 0.458 152 K N 0.616 121.175 120.400 0.264 0.000 2.604 152 K HA 0.330 4.743 4.320 0.154 0.000 0.247 152 K C -1.954 174.884 176.600 0.397 0.000 0.956 152 K CA -1.030 55.392 56.287 0.225 0.000 0.896 152 K CB 2.875 35.458 32.500 0.139 0.000 1.131 152 K HN 0.304 8.703 8.250 0.385 0.082 0.440 153 D N 3.981 124.562 120.400 0.303 0.000 2.210 153 D HA 0.048 5.191 4.640 0.838 0.000 0.249 153 D C -1.477 174.980 176.300 0.261 0.000 1.078 153 D CA -0.421 53.810 54.000 0.386 0.000 0.875 153 D CB 1.255 42.103 40.800 0.080 0.000 1.175 153 D HN 0.164 8.633 8.370 0.166 0.000 0.440 154 L N -4.053 117.354 121.223 0.307 0.000 2.194 154 L HA 0.481 4.895 4.340 0.123 0.000 0.248 154 L C 0.033 176.994 176.870 0.152 0.000 1.071 154 L CA -1.968 52.971 54.840 0.165 0.000 0.901 154 L CB 2.086 44.209 42.059 0.106 0.000 1.497 154 L HN -0.111 8.415 8.230 0.493 0.000 0.442 155 R N -3.061 117.494 120.500 0.092 0.000 2.190 155 R HA -0.468 3.912 4.340 0.068 0.000 0.255 155 R C 1.577 177.936 176.300 0.099 0.000 1.143 155 R CA 2.164 58.309 56.100 0.075 0.000 0.965 155 R CB -0.444 29.885 30.300 0.048 0.000 0.889 155 R HN 0.204 8.517 8.270 0.071 0.000 0.448 156 D N -1.329 119.133 120.400 0.103 0.000 2.948 156 D HA -0.070 4.624 4.640 0.091 0.000 0.241 156 D C 0.088 176.558 176.300 0.282 0.000 1.198 156 D CA 0.038 54.107 54.000 0.114 0.000 0.926 156 D CB -1.248 39.566 40.800 0.024 0.000 1.151 156 D HN 0.243 8.664 8.370 0.080 -0.004 0.441 157 V N 0.136 120.217 119.914 0.278 0.000 2.227 157 V HA -0.216 4.239 4.120 0.559 0.000 0.238 157 V C 1.258 177.521 176.094 0.281 0.000 1.039 157 V CA 2.644 65.136 62.300 0.320 0.000 0.990 157 V CB 0.512 32.398 31.823 0.105 0.000 0.635 157 V HN 0.285 8.458 8.190 0.175 0.122 0.453 158 G N -2.271 106.608 108.800 0.133 0.000 2.594 158 G HA2 -0.488 3.509 3.960 0.061 0.000 0.297 158 G HA3 -0.488 3.546 3.960 0.122 0.000 0.297 158 G C -0.358 174.580 174.900 0.063 0.000 1.273 158 G CA 1.143 46.301 45.100 0.097 0.000 0.974 158 G HN 0.161 8.509 8.290 0.096 0.000 0.552 159 D N 3.239 123.688 120.400 0.083 0.000 2.117 159 D HA -0.259 4.388 4.640 0.010 0.000 0.198 159 D C 1.828 178.162 176.300 0.056 0.000 0.982 159 D CA 3.259 57.290 54.000 0.052 0.000 0.828 159 D CB -0.213 40.627 40.800 0.066 0.000 0.967 159 D HN 0.215 8.643 8.370 0.098 0.000 0.464 160 W N 1.274 122.575 121.300 0.002 0.000 2.290 160 W HA -0.544 4.118 4.660 0.003 0.000 0.328 160 W C 0.753 177.274 176.519 0.003 0.000 1.272 160 W CA 2.572 59.919 57.345 0.003 0.000 1.262 160 W CB -0.622 28.839 29.460 0.003 0.000 1.151 160 W HN -0.481 7.891 8.180 0.319 0.000 0.473 161 R N 0.607 120.598 120.500 -0.848 0.000 2.092 161 R HA -0.550 2.832 4.340 -1.596 0.000 0.226 161 R C 2.483 178.496 176.300 -0.479 0.000 1.140 161 R CA 3.373 58.917 56.100 -0.928 0.000 0.910 161 R CB -0.329 29.695 30.300 -0.460 0.000 0.822 161 R HN -0.413 7.518 8.270 -0.357 0.125 0.433 162 K N -1.529 118.720 120.400 -0.251 0.000 2.137 162 K HA -0.409 3.827 4.320 -0.140 0.000 0.216 162 K C 2.474 178.977 176.600 -0.161 0.000 1.052 162 K CA 2.855 59.050 56.287 -0.155 0.000 0.939 162 K CB -0.727 31.723 32.500 -0.083 0.000 0.724 162 K HN -0.423 7.713 8.250 -0.190 0.000 0.465 163 N N -0.622 117.976 118.700 -0.170 0.000 2.030 163 N HA -0.270 4.422 4.740 -0.081 0.000 0.194 163 N C 2.173 177.574 175.510 -0.182 0.000 1.074 163 N CA 3.218 56.192 53.050 -0.127 0.000 0.860 163 N CB -0.240 38.209 38.487 -0.062 0.000 1.055 163 N HN 0.032 8.206 8.380 -0.170 0.104 0.429 164 I N -1.798 118.596 120.570 -0.293 0.000 2.113 164 I HA -0.374 3.702 4.170 -0.156 0.000 0.242 164 I C 1.812 177.771 176.117 -0.264 0.000 1.057 164 I CA 3.333 64.451 61.300 -0.304 0.000 1.314 164 I CB -0.529 37.141 38.000 -0.550 0.000 1.022 164 I HN -0.411 7.585 8.210 -0.356 0.000 0.408 165 E N -0.791 119.199 120.200 -0.350 0.000 2.086 165 E HA -0.490 3.734 4.350 -0.209 0.000 0.205 165 E C 2.149 178.668 176.600 -0.136 0.000 1.027 165 E CA 3.097 59.360 56.400 -0.229 0.000 0.830 165 E CB 0.054 29.617 29.700 -0.228 0.000 0.751 165 E HN 0.212 8.146 8.360 -0.514 0.119 0.456 166 E N -2.030 118.095 120.200 -0.125 0.000 2.031 166 E HA -0.236 4.074 4.350 -0.065 0.000 0.193 166 E C 1.425 177.990 176.600 -0.059 0.000 0.994 166 E CA 2.164 58.518 56.400 -0.077 0.000 0.800 166 E CB 0.353 30.012 29.700 -0.067 0.000 0.752 166 E HN -0.438 7.654 8.360 -0.150 0.178 0.447 167 K N -1.878 118.482 120.400 -0.066 0.000 2.457 167 K HA 0.219 4.521 4.320 -0.030 0.000 0.226 167 K C -1.272 175.301 176.600 -0.046 0.000 1.114 167 K CA -0.884 55.377 56.287 -0.042 0.000 1.089 167 K CB -1.477 31.005 32.500 -0.029 0.000 1.739 167 K HN -0.065 8.080 8.250 -0.086 0.054 0.473 168 S N 0.776 116.451 115.700 -0.043 0.000 6.434 168 S HA 0.214 4.709 4.470 -0.019 -0.037 0.095 168 S C 1.016 175.603 174.600 -0.021 0.000 1.248 168 S CA 0.051 58.229 58.200 -0.036 0.000 1.312 168 S CB 0.873 64.032 63.200 -0.068 0.000 1.909 168 S HN -0.445 7.843 8.310 -0.038 0.000 0.583 169 G N 2.014 110.797 108.800 -0.028 0.000 2.524 169 G HA2 0.147 4.107 3.960 -0.000 0.000 0.210 169 G HA3 0.147 4.102 3.960 -0.010 0.000 0.210 169 G C 0.338 175.243 174.900 0.008 0.000 1.187 169 G CA 1.525 46.621 45.100 -0.008 0.000 0.825 169 G HN -0.350 7.910 8.290 -0.050 0.000 0.558 170 M N 2.120 121.718 119.600 -0.003 0.000 2.260 170 M HA -0.407 4.097 4.480 0.040 0.000 0.261 170 M C 1.269 177.582 176.300 0.022 0.000 1.066 170 M CA 3.452 58.759 55.300 0.013 0.000 1.082 170 M CB -0.192 32.398 32.600 -0.015 0.000 1.388 170 M HN -0.646 7.629 8.290 -0.026 0.000 0.419 171 E N -0.255 119.949 120.200 0.006 0.000 2.007 171 E HA -0.420 3.934 4.350 0.006 0.000 0.203 171 E C 2.290 178.907 176.600 0.027 0.000 1.020 171 E CA 3.861 60.266 56.400 0.009 0.000 0.845 171 E CB -0.554 29.145 29.700 -0.001 0.000 0.779 171 E HN 0.131 8.459 8.360 -0.008 0.028 0.466 172 G N -1.330 107.484 108.800 0.024 0.000 2.440 172 G HA2 -0.304 3.670 3.960 0.023 0.000 0.218 172 G HA3 -0.304 3.664 3.960 0.013 0.000 0.218 172 G C 1.420 176.353 174.900 0.055 0.000 1.154 172 G CA 1.403 46.519 45.100 0.026 0.000 0.767 172 G HN 0.004 8.303 8.290 0.014 0.000 0.552 173 R N 2.028 122.576 120.500 0.080 0.000 2.196 173 R HA -0.421 3.981 4.340 0.103 0.000 0.227 173 R C 2.777 179.273 176.300 0.327 0.000 1.108 173 R CA 3.467 59.677 56.100 0.184 0.000 0.884 173 R CB 0.040 30.469 30.300 0.215 0.000 0.839 173 R HN -0.032 8.274 8.270 0.059 0.000 0.431 174 K N -0.790 119.740 120.400 0.217 0.000 2.089 174 K HA -0.359 4.017 4.320 0.144 0.031 0.210 174 K C 2.050 178.747 176.600 0.162 0.000 1.048 174 K CA 2.834 59.212 56.287 0.151 0.000 0.926 174 K CB -0.907 31.614 32.500 0.035 0.000 0.714 174 K HN -0.156 8.177 8.250 0.138 0.000 0.448 175 K N -0.989 119.476 120.400 0.109 0.000 2.218 175 K HA -0.273 4.082 4.320 0.059 0.000 0.205 175 K C 1.630 178.285 176.600 0.092 0.000 1.046 175 K CA 2.506 58.838 56.287 0.075 0.000 0.933 175 K CB 0.046 32.572 32.500 0.043 0.000 0.728 175 K HN -0.409 7.842 8.250 0.089 0.052 0.454 176 M N -1.235 118.446 119.600 0.135 0.000 2.486 176 M HA -0.175 4.328 4.480 0.039 0.000 0.264 176 M C -1.252 175.187 176.300 0.232 0.000 1.125 176 M CA 1.336 56.685 55.300 0.081 0.000 1.144 176 M CB 1.874 34.420 32.600 -0.089 0.000 1.353 176 M HN 0.043 8.251 8.290 0.179 0.190 0.466 177 F N -6.046 113.900 119.950 -0.008 0.000 3.366 177 F HA 0.227 4.750 4.527 -0.007 0.000 0.445 177 F C -1.233 174.562 175.800 -0.009 0.000 0.962 177 F CA -2.068 55.928 58.000 -0.007 0.000 1.354 177 F CB -1.272 37.724 39.000 -0.006 0.000 2.856 177 F HN -0.861 7.677 8.300 0.621 0.135 0.666 178 E N 5.203 125.408 120.200 0.007 0.000 2.164 178 E HA -0.486 3.802 4.350 -0.103 0.000 0.206 178 E C -0.104 176.313 176.600 -0.305 0.000 1.032 178 E CA 2.620 58.945 56.400 -0.126 0.000 0.832 178 E CB 0.082 29.750 29.700 -0.054 0.000 0.742 178 E HN -0.052 8.356 8.360 0.080 0.000 0.460 179 A N -2.156 120.500 122.820 -0.275 0.000 2.165 179 A HA -0.142 4.071 4.320 -0.180 0.000 0.272 179 A C -0.482 176.993 177.584 -0.182 0.000 1.398 179 A CA 0.101 51.968 52.037 -0.282 0.000 0.726 179 A CB -1.049 17.628 19.000 -0.539 0.000 1.179 179 A HN 0.032 8.085 8.150 -0.154 0.005 0.327 180 G N -0.247 108.487 108.800 -0.110 0.000 2.755 180 G HA2 -0.314 3.612 3.960 -0.058 0.000 0.686 180 G HA3 -0.314 3.599 3.960 -0.079 0.000 0.686 180 G C -2.078 172.777 174.900 -0.075 0.000 1.427 180 G CA -0.538 44.515 45.100 -0.079 0.000 0.873 180 G HN 0.049 8.287 8.290 -0.087 0.000 0.580 181 E N -0.103 120.065 120.200 -0.053 0.000 2.277 181 E HA 0.296 4.615 4.350 -0.053 0.000 0.266 181 E C 0.025 176.601 176.600 -0.040 0.000 0.901 181 E CA -1.522 54.851 56.400 -0.045 0.000 0.782 181 E CB 1.853 31.533 29.700 -0.033 0.000 1.228 181 E HN -0.037 8.296 8.360 -0.045 0.000 0.424 182 S N 0.000 115.678 115.700 -0.037 0.000 2.498 182 S HA 0.000 4.451 4.470 -0.031 0.000 0.327 182 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 182 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 182 S HN 0.000 8.288 8.310 -0.037 0.000 0.517