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 3q1d_1_A DATA FIRST_RESID 122 DATA SEQUENCE QHLMCEEHEE EKINIYCLSC EVPTCSLCKV FGAHKDCEVA PLPTIYK 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 122 Q HA 0.000 nan 4.340 nan 0.000 0.214 122 Q C 0.000 175.709 176.000 -0.485 0.000 1.003 122 Q CA 0.000 55.633 55.803 -0.284 0.000 1.022 122 Q CB 0.000 28.638 28.738 -0.167 0.000 1.108 123 H N 2.768 121.838 119.070 -0.001 0.000 2.851 123 H HA 0.462 5.016 4.556 -0.003 0.000 0.372 123 H C -1.107 174.225 175.328 0.006 0.000 1.158 123 H CA -0.678 55.370 56.048 0.001 0.000 1.159 123 H CB 1.776 31.539 29.762 0.002 0.000 1.757 123 H HN 0.497 nan 8.280 nan 0.000 0.546 124 L N 2.531 123.842 121.223 0.147 0.000 2.312 124 L HA 0.247 4.586 4.340 -0.002 0.000 0.281 124 L C -0.012 176.910 176.870 0.086 0.000 1.070 124 L CA -0.192 54.703 54.840 0.091 0.000 0.805 124 L CB 0.598 42.698 42.059 0.069 0.000 1.174 124 L HN 0.438 nan 8.230 nan 0.000 0.434 125 M N 2.333 121.972 119.600 0.065 0.000 2.472 125 M HA 0.249 4.728 4.480 -0.002 0.000 0.331 125 M C -0.193 176.139 176.300 0.054 0.000 1.170 125 M CA -0.599 54.733 55.300 0.053 0.000 1.009 125 M CB 1.117 33.745 32.600 0.046 0.000 1.672 125 M HN 0.624 nan 8.290 nan 0.000 0.453 126 C N 2.478 121.818 119.300 0.066 0.000 2.642 126 C HA 0.027 4.485 4.460 -0.002 0.000 0.420 126 C C 1.985 177.005 174.990 0.050 0.000 1.349 126 C CA 0.326 59.393 59.018 0.081 0.000 1.821 126 C CB 0.174 28.005 27.740 0.150 0.000 2.637 126 C HN 0.974 nan 8.230 nan 0.000 0.605 127 E N 1.428 121.647 120.200 0.031 0.000 2.110 127 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 127 E C 1.971 178.547 176.600 -0.040 0.000 0.988 127 E CA 1.799 58.200 56.400 0.001 0.000 0.804 127 E CB -0.152 29.549 29.700 0.002 0.000 0.745 127 E HN 0.940 nan 8.360 nan 0.000 0.458 128 E N -0.561 119.587 120.200 -0.088 0.000 2.060 128 E HA -0.082 4.267 4.350 -0.002 0.000 0.189 128 E C 0.213 176.617 176.600 -0.326 0.000 0.974 128 E CA 0.512 56.764 56.400 -0.247 0.000 0.808 128 E CB 0.074 29.540 29.700 -0.391 0.000 0.768 128 E HN 0.524 nan 8.360 nan 0.000 0.453 129 H N -0.089 118.998 119.070 0.027 0.000 2.788 129 H HA 0.239 4.794 4.556 -0.002 0.000 0.254 129 H C 0.710 176.050 175.328 0.019 0.000 1.541 129 H CA 0.472 56.537 56.048 0.027 0.000 1.295 129 H CB 1.012 30.799 29.762 0.041 0.000 1.592 129 H HN 0.280 nan 8.280 nan 0.000 0.545 130 E N 2.267 122.506 120.200 0.065 0.000 2.338 130 E HA -0.141 4.207 4.350 -0.002 0.000 0.197 130 E C 1.179 177.807 176.600 0.046 0.000 1.007 130 E CA 1.026 57.451 56.400 0.042 0.000 0.849 130 E CB -0.250 29.461 29.700 0.017 0.000 0.774 130 E HN 0.787 nan 8.360 nan 0.000 0.506 131 E N -0.128 120.106 120.200 0.057 0.000 2.474 131 E HA 0.073 4.421 4.350 -0.002 0.000 0.195 131 E C -0.108 176.510 176.600 0.029 0.000 1.039 131 E CA -0.189 56.233 56.400 0.037 0.000 0.881 131 E CB 0.483 30.203 29.700 0.033 0.000 0.970 131 E HN 0.337 nan 8.360 nan 0.000 0.486 132 E N 1.652 121.884 120.200 0.052 0.000 2.191 132 E HA 0.239 4.588 4.350 -0.002 0.000 0.278 132 E C -0.390 176.214 176.600 0.006 0.000 0.972 132 E CA -0.318 56.097 56.400 0.026 0.000 0.804 132 E CB 1.490 31.221 29.700 0.051 0.000 1.110 132 E HN 0.000 nan 8.360 nan 0.000 0.394 133 K N 1.998 122.369 120.400 -0.049 0.000 2.270 133 K HA 0.272 4.590 4.320 -0.002 0.000 0.276 133 K C 0.245 176.836 176.600 -0.014 0.000 1.023 133 K CA -0.612 55.635 56.287 -0.067 0.000 0.955 133 K CB 0.892 33.259 32.500 -0.221 0.000 0.975 133 K HN 0.309 nan 8.250 nan 0.000 0.471 134 I N 4.859 125.443 120.570 0.024 0.000 2.483 134 I HA -0.072 4.096 4.170 -0.002 0.000 0.291 134 I C 0.678 176.816 176.117 0.034 0.000 1.112 134 I CA 0.471 61.792 61.300 0.036 0.000 1.350 134 I CB -0.557 37.474 38.000 0.053 0.000 1.419 134 I HN 0.725 nan 8.210 nan 0.000 0.523 135 N N 7.030 125.740 118.700 0.015 0.000 2.082 135 N HA 0.122 4.861 4.740 -0.002 0.000 0.228 135 N C -0.208 175.311 175.510 0.016 0.000 1.341 135 N CA -0.199 52.855 53.050 0.007 0.000 0.873 135 N CB 0.475 38.949 38.487 -0.021 0.000 1.137 135 N HN 0.555 nan 8.380 nan 0.000 0.505 136 I N -4.113 116.473 120.570 0.026 0.000 3.145 136 I HA 0.675 4.844 4.170 -0.002 0.000 0.313 136 I C -1.642 174.524 176.117 0.081 0.000 1.122 136 I CA -1.413 59.913 61.300 0.045 0.000 0.987 136 I CB 2.282 40.288 38.000 0.010 0.000 1.236 136 I HN -0.169 nan 8.210 nan 0.000 0.453 137 Y N 2.995 123.267 120.300 -0.047 0.000 2.361 137 Y HA 0.493 5.042 4.550 -0.002 0.000 0.337 137 Y C -0.542 175.302 175.900 -0.094 0.000 0.965 137 Y CA -0.902 57.159 58.100 -0.064 0.000 1.091 137 Y CB 1.597 40.038 38.460 -0.031 0.000 1.182 137 Y HN 0.941 nan 8.280 nan 0.000 0.450 138 C N 8.370 127.307 119.300 -0.606 0.000 2.442 138 C HA 0.261 4.720 4.460 -0.002 0.000 0.362 138 C C 1.374 176.138 174.990 -0.377 0.000 1.242 138 C CA -0.327 58.414 59.018 -0.463 0.000 1.741 138 C CB -1.696 25.666 27.740 -0.629 0.000 2.378 138 C HN 1.107 nan 8.230 nan 0.000 0.549 139 L N 4.342 125.538 121.223 -0.045 0.000 2.217 139 L HA -0.034 4.305 4.340 -0.002 0.000 0.211 139 L C 2.580 179.469 176.870 0.032 0.000 1.107 139 L CA 1.100 55.998 54.840 0.097 0.000 0.783 139 L CB -0.319 41.810 42.059 0.118 0.000 0.919 139 L HN 0.743 nan 8.230 nan 0.000 0.442 140 S N -0.867 114.829 115.700 -0.007 0.000 2.357 140 S HA -0.133 4.336 4.470 -0.002 0.000 0.221 140 S C 1.849 176.452 174.600 0.005 0.000 1.031 140 S CA 1.236 59.444 58.200 0.012 0.000 0.982 140 S CB -0.277 62.938 63.200 0.027 0.000 0.853 140 S HN 0.470 nan 8.310 nan 0.000 0.458 141 C N 1.236 120.520 119.300 -0.027 0.000 2.696 141 C HA 0.272 4.730 4.460 -0.002 0.000 0.264 141 C C 0.478 175.424 174.990 -0.074 0.000 1.288 141 C CA -0.606 58.404 59.018 -0.014 0.000 1.717 141 C CB -1.359 26.425 27.740 0.073 0.000 1.893 141 C HN 0.601 nan 8.230 nan 0.000 0.577 142 E N -0.181 119.930 120.200 -0.148 0.000 2.246 142 E HA -0.178 4.171 4.350 -0.002 0.000 0.211 142 E C -0.562 175.864 176.600 -0.290 0.000 1.278 142 E CA 0.242 56.562 56.400 -0.134 0.000 0.694 142 E CB -1.497 28.250 29.700 0.078 0.000 1.166 142 E HN 0.458 nan 8.360 nan 0.000 0.370 143 V N 0.518 119.998 119.914 -0.724 0.000 2.891 143 V HA 0.407 4.526 4.120 -0.002 0.000 0.304 143 V C -2.427 173.259 176.094 -0.680 0.000 1.171 143 V CA -2.137 59.871 62.300 -0.487 0.000 0.943 143 V CB 2.444 34.145 31.823 -0.203 0.000 1.037 143 V HN -0.003 nan 8.190 nan 0.000 0.427 144 P HA 0.384 nan 4.420 nan 0.000 0.268 144 P C -0.670 176.554 177.300 -0.126 0.000 1.205 144 P CA 0.449 63.502 63.100 -0.079 0.000 0.771 144 P CB 0.850 32.613 31.700 0.106 0.000 0.858 145 T N 0.751 115.239 114.554 -0.110 0.000 2.681 145 T HA 0.547 4.896 4.350 -0.002 0.000 0.296 145 T C -0.994 173.703 174.700 -0.005 0.000 1.157 145 T CA -0.521 61.539 62.100 -0.066 0.000 1.025 145 T CB 0.344 69.104 68.868 -0.180 0.000 1.441 145 T HN 0.613 nan 8.240 nan 0.000 0.504 146 C N 1.002 120.325 119.300 0.038 0.000 2.407 146 C HA 0.812 5.271 4.460 -0.002 0.000 0.366 146 C C 2.288 177.268 174.990 -0.016 0.000 1.213 146 C CA 0.316 59.347 59.018 0.021 0.000 2.011 146 C CB 0.575 28.349 27.740 0.056 0.000 2.306 146 C HN 0.987 nan 8.230 nan 0.000 0.527 147 S N 1.084 116.755 115.700 -0.047 0.000 2.423 147 S HA -0.089 4.379 4.470 -0.002 0.000 0.231 147 S C 1.433 175.958 174.600 -0.125 0.000 1.014 147 S CA 1.117 59.273 58.200 -0.073 0.000 0.965 147 S CB -0.678 62.482 63.200 -0.067 0.000 0.785 147 S HN 0.817 nan 8.310 nan 0.000 0.495 148 L N 0.397 121.507 121.223 -0.188 0.000 2.240 148 L HA 0.024 4.362 4.340 -0.002 0.000 0.211 148 L C 2.572 179.289 176.870 -0.254 0.000 1.106 148 L CA 0.439 55.100 54.840 -0.299 0.000 0.793 148 L CB -0.711 41.008 42.059 -0.566 0.000 0.927 148 L HN 0.432 nan 8.230 nan 0.000 0.446 149 C N 0.085 119.314 119.300 -0.118 0.000 2.422 149 C HA -0.147 4.311 4.460 -0.002 0.000 0.279 149 C C 2.849 177.902 174.990 0.104 0.000 1.305 149 C CA 0.938 60.040 59.018 0.139 0.000 1.757 149 C CB -0.415 27.502 27.740 0.295 0.000 1.962 149 C HN 0.416 nan 8.230 nan 0.000 0.499 150 K N 0.885 121.297 120.400 0.019 0.000 2.098 150 K HA 0.032 4.351 4.320 -0.002 0.000 0.203 150 K C 1.737 178.271 176.600 -0.110 0.000 1.051 150 K CA 1.369 57.649 56.287 -0.012 0.000 0.957 150 K CB -0.499 31.982 32.500 -0.031 0.000 0.738 150 K HN 0.242 nan 8.250 nan 0.000 0.447 151 V N 0.163 119.935 119.914 -0.236 0.000 2.307 151 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 151 V C 1.558 177.295 176.094 -0.594 0.000 1.045 151 V CA 1.826 63.815 62.300 -0.518 0.000 1.024 151 V CB -0.432 30.916 31.823 -0.792 0.000 0.651 151 V HN 0.203 nan 8.190 nan 0.000 0.449 152 F N -0.810 119.124 119.950 -0.027 0.000 2.778 152 F HA 0.492 5.018 4.527 -0.001 0.000 0.314 152 F C 1.549 177.363 175.800 0.023 0.000 1.073 152 F CA 0.127 58.126 58.000 -0.002 0.000 1.218 152 F CB -0.566 38.433 39.000 -0.002 0.000 1.037 152 F HN 0.131 nan 8.300 nan 0.000 0.594 153 G N -0.300 108.616 108.800 0.194 0.000 2.773 153 G HA2 0.423 4.382 3.960 -0.002 0.000 0.186 153 G HA3 0.423 4.382 3.960 -0.002 0.000 0.186 153 G C 1.272 176.207 174.900 0.058 0.000 1.411 153 G CA 0.183 45.390 45.100 0.179 0.000 1.054 153 G HN 0.149 nan 8.290 nan 0.000 0.579 154 A N -1.423 121.380 122.820 -0.029 0.000 2.066 154 A HA 0.061 4.379 4.320 -0.002 0.000 0.218 154 A C 1.504 178.890 177.584 -0.330 0.000 1.157 154 A CA 1.047 52.954 52.037 -0.217 0.000 0.670 154 A CB -0.433 18.356 19.000 -0.350 0.000 0.804 154 A HN 0.547 nan 8.150 nan 0.000 0.453 155 H N -0.238 118.844 119.070 0.019 0.000 2.488 155 H HA 0.091 4.645 4.556 -0.003 0.000 0.294 155 H C 1.276 176.596 175.328 -0.013 0.000 1.088 155 H CA 0.585 56.629 56.048 -0.007 0.000 1.086 155 H CB 0.091 29.838 29.762 -0.024 0.000 1.569 155 H HN 0.789 nan 8.280 nan 0.000 0.548 156 K N 0.204 120.637 120.400 0.054 0.000 2.147 156 K HA -0.095 4.223 4.320 -0.002 0.000 0.205 156 K C 0.178 176.787 176.600 0.016 0.000 1.049 156 K CA 1.321 57.621 56.287 0.022 0.000 0.936 156 K CB 0.230 32.740 32.500 0.016 0.000 0.722 156 K HN 0.001 nan 8.250 nan 0.000 0.446 157 D N 0.665 121.079 120.400 0.024 0.000 2.388 157 D HA 0.122 4.761 4.640 -0.002 0.000 0.221 157 D C -0.246 176.071 176.300 0.027 0.000 1.133 157 D CA -0.153 53.858 54.000 0.018 0.000 0.831 157 D CB 0.047 40.855 40.800 0.014 0.000 0.962 157 D HN 0.163 nan 8.370 nan 0.000 0.502 158 C N 1.005 120.332 119.300 0.045 0.000 2.351 158 C HA 0.294 4.753 4.460 -0.002 0.000 0.359 158 C C 0.858 175.863 174.990 0.024 0.000 1.193 158 C CA -0.848 58.198 59.018 0.047 0.000 2.270 158 C CB 1.420 29.215 27.740 0.090 0.000 2.369 158 C HN 0.200 nan 8.230 nan 0.000 0.553 159 E N 0.972 121.183 120.200 0.018 0.000 2.289 159 E HA 0.452 4.801 4.350 -0.002 0.000 0.278 159 E C -0.380 176.227 176.600 0.011 0.000 1.032 159 E CA -0.144 56.265 56.400 0.015 0.000 0.854 159 E CB 1.036 30.749 29.700 0.021 0.000 1.046 159 E HN 0.567 nan 8.360 nan 0.000 0.409 160 V N -0.853 119.069 119.914 0.014 0.000 3.074 160 V HA 0.941 5.059 4.120 -0.002 0.000 0.314 160 V C -0.591 175.535 176.094 0.053 0.000 1.117 160 V CA -0.956 61.355 62.300 0.019 0.000 1.014 160 V CB 1.773 33.590 31.823 -0.011 0.000 1.057 160 V HN 0.693 nan 8.190 nan 0.000 0.438 161 A N 2.401 125.277 122.820 0.094 0.000 2.413 161 A HA 1.009 5.327 4.320 -0.002 0.000 0.307 161 A C -2.979 174.673 177.584 0.114 0.000 1.087 161 A CA -1.964 50.135 52.037 0.103 0.000 0.750 161 A CB 1.844 20.916 19.000 0.120 0.000 1.296 161 A HN 0.809 nan 8.150 nan 0.000 0.423 162 P HA 0.375 nan 4.420 nan 0.000 0.278 162 P C -0.667 176.714 177.300 0.135 0.000 1.238 162 P CA -0.061 63.123 63.100 0.140 0.000 0.794 162 P CB 0.733 32.572 31.700 0.232 0.000 0.955 163 L N 4.540 125.791 121.223 0.045 0.000 2.421 163 L HA 0.217 4.556 4.340 -0.002 0.000 0.263 163 L C -1.096 175.624 176.870 -0.249 0.000 1.122 163 L CA -2.075 52.749 54.840 -0.027 0.000 0.804 163 L CB 0.561 42.616 42.059 -0.006 0.000 1.150 163 L HN 0.199 nan 8.230 nan 0.000 0.457 164 P HA -0.178 nan 4.420 nan 0.000 0.217 164 P C 1.571 178.426 177.300 -0.742 0.000 1.148 164 P CA 1.181 63.800 63.100 -0.801 0.000 0.828 164 P CB 0.184 31.704 31.700 -0.300 0.000 0.783 165 T N -1.203 113.145 114.554 -0.344 0.000 2.822 165 T HA -0.144 4.205 4.350 -0.002 0.000 0.270 165 T C 1.604 176.186 174.700 -0.196 0.000 1.064 165 T CA 0.869 62.853 62.100 -0.193 0.000 1.131 165 T CB -0.645 68.196 68.868 -0.046 0.000 0.858 165 T HN -0.102 nan 8.240 nan 0.000 0.483 166 I N 0.780 121.201 120.570 -0.249 0.000 2.315 166 I HA -0.083 4.086 4.170 -0.002 0.000 0.248 166 I C 1.644 177.741 176.117 -0.033 0.000 1.117 166 I CA 1.516 62.754 61.300 -0.104 0.000 1.404 166 I CB -0.867 37.132 38.000 -0.002 0.000 1.071 166 I HN 0.568 nan 8.210 nan 0.000 0.419 167 Y N 1.271 121.576 120.300 0.010 0.000 2.660 167 Y HA 0.406 4.955 4.550 -0.002 0.000 0.254 167 Y C 0.932 176.836 175.900 0.007 0.000 1.176 167 Y CA -1.640 56.464 58.100 0.006 0.000 1.195 167 Y CB -1.050 37.412 38.460 0.002 0.000 1.190 167 Y HN 0.034 nan 8.280 nan 0.000 0.535 168 K N 0.000 120.373 120.400 -0.045 0.000 0.000 168 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 168 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 168 K CB 0.000 32.462 32.500 -0.063 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000