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 2ks1_1_B DATA FIRST_RESID 134 DATA SEQUENCE EGCPTNGPKI PSIATGMVGA LLLLLVVALG IGLFMRRRHI VRKR 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 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E C 0.000 176.600 176.600 -0.000 0.000 1.382 134 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 134 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 135 G N -0.214 108.586 108.800 -0.001 0.000 2.333 135 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.288 135 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.288 135 G C -1.613 173.286 174.900 -0.001 0.000 1.286 135 G CA -0.631 44.469 45.100 -0.001 0.000 0.865 135 G HN -0.080 8.209 8.290 -0.001 0.000 0.506 136 C N -0.356 118.944 119.300 -0.001 0.000 3.348 136 C HA -0.125 4.334 4.460 -0.001 0.000 0.289 136 C C -0.707 174.282 174.990 -0.001 0.000 1.167 136 C CA -1.076 57.942 59.018 -0.001 0.000 2.406 136 C CB -0.646 27.094 27.740 -0.001 0.000 1.487 136 C HN 0.048 8.277 8.230 -0.000 0.000 0.520 137 P HA -0.066 4.353 4.420 -0.001 0.000 0.226 137 P C -0.574 176.726 177.300 -0.001 0.000 1.153 137 P CA 0.653 63.753 63.100 -0.001 0.000 0.777 137 P CB 0.236 31.936 31.700 -0.001 0.000 0.794 138 T N -1.432 113.121 114.554 -0.001 0.000 4.331 138 T HA -0.331 4.018 4.350 -0.001 0.000 0.323 138 T C -1.213 173.487 174.700 -0.001 0.000 0.836 138 T CA 0.313 62.412 62.100 -0.001 0.000 1.985 138 T CB -0.660 68.208 68.868 -0.001 0.000 1.919 138 T HN -0.195 7.998 8.240 -0.001 0.047 0.905 139 N N -2.543 116.157 118.700 -0.001 0.000 6.799 139 N HA -0.231 4.509 4.740 -0.001 0.000 0.418 139 N C -0.905 174.605 175.510 -0.001 0.000 0.942 139 N CA 0.543 53.592 53.050 -0.001 0.000 1.476 139 N CB -0.087 38.400 38.487 -0.001 0.000 0.802 139 N HN -0.301 8.053 8.380 -0.001 0.026 0.350 140 G N -1.239 107.560 108.800 -0.001 0.000 3.645 140 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.122 140 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.122 140 G C -2.480 172.420 174.900 -0.001 0.000 1.252 140 G CA 0.502 45.601 45.100 -0.001 0.000 1.225 140 G HN 0.225 8.514 8.290 -0.001 0.000 0.541 141 P HA -0.008 4.412 4.420 -0.001 0.000 0.259 141 P C -1.614 175.686 177.300 -0.001 0.000 1.635 141 P CA -0.265 62.835 63.100 -0.001 0.000 1.199 141 P CB -1.653 30.047 31.700 -0.001 0.000 1.850 142 K N 3.199 123.599 120.400 -0.001 0.000 2.619 142 K HA 0.091 4.410 4.320 -0.001 0.000 0.251 142 K C -1.456 175.143 176.600 -0.001 0.000 0.987 142 K CA -0.623 55.663 56.287 -0.001 0.000 0.844 142 K CB 2.300 34.800 32.500 -0.001 0.000 1.237 142 K HN -0.306 7.920 8.250 -0.001 0.024 0.447 143 I N 4.445 125.014 120.570 -0.001 0.000 2.845 143 I HA -0.037 4.225 4.170 -0.001 -0.092 0.296 143 I C 0.019 176.136 176.117 -0.001 0.000 1.216 143 I CA -1.597 59.702 61.300 -0.001 0.000 1.438 143 I CB -1.464 36.536 38.000 -0.001 0.000 1.342 143 I HN 0.239 8.449 8.210 -0.001 0.000 0.577 144 P HA 0.164 4.583 4.420 -0.001 0.000 0.272 144 P C -1.601 175.698 177.300 -0.001 0.000 1.230 144 P CA -0.394 62.705 63.100 -0.001 0.000 0.788 144 P CB 1.473 33.172 31.700 -0.001 0.000 0.949 145 S N -1.799 113.900 115.700 -0.001 0.000 6.768 145 S HA -0.086 4.383 4.470 -0.001 0.000 0.077 145 S C 0.857 175.456 174.600 -0.001 0.000 1.316 145 S CA 1.653 59.852 58.200 -0.001 0.000 1.269 145 S CB 0.331 63.530 63.200 -0.001 0.000 1.717 145 S HN -0.149 8.160 8.310 -0.001 0.000 0.552 146 I N 3.352 123.921 120.570 -0.001 0.000 2.716 146 I HA 0.083 4.252 4.170 -0.001 0.000 0.259 146 I C 1.835 177.952 176.117 -0.001 0.000 1.172 146 I CA 1.249 62.548 61.300 -0.001 0.000 1.478 146 I CB -1.254 36.745 38.000 -0.001 0.000 1.104 146 I HN 0.107 8.317 8.210 -0.001 0.000 0.439 147 A N 0.879 123.699 122.820 -0.001 0.000 1.986 147 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 147 A C 1.872 179.456 177.584 -0.001 0.000 1.171 147 A CA 3.140 55.177 52.037 -0.001 0.000 0.640 147 A CB -1.075 17.924 19.000 -0.001 0.000 0.811 147 A HN 0.176 8.298 8.150 -0.001 0.027 0.451 148 T N 0.157 114.710 114.554 -0.001 0.000 2.822 148 T HA -0.443 3.906 4.350 -0.002 0.000 0.270 148 T C 2.120 176.819 174.700 -0.002 0.000 1.064 148 T CA 4.544 66.643 62.100 -0.002 0.000 1.131 148 T CB -0.439 68.428 68.868 -0.002 0.000 0.858 148 T HN -0.403 7.807 8.240 -0.001 0.029 0.483 149 G N 1.018 109.817 108.800 -0.002 0.000 2.459 149 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.217 149 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.217 149 G C 1.063 175.962 174.900 -0.002 0.000 1.183 149 G CA 2.214 47.312 45.100 -0.002 0.000 0.776 149 G HN 0.349 8.489 8.290 -0.002 0.150 0.552 150 M N 1.623 121.222 119.600 -0.002 0.000 2.065 150 M HA -0.308 4.171 4.480 -0.001 0.000 0.259 150 M C 2.446 178.746 176.300 -0.001 0.000 1.069 150 M CA 1.794 57.094 55.300 -0.001 0.000 1.110 150 M CB -1.098 31.501 32.600 -0.001 0.000 1.328 150 M HN -0.731 7.558 8.290 -0.001 0.000 0.405 151 V N -1.088 118.825 119.914 -0.001 0.000 2.332 151 V HA -0.537 3.582 4.120 -0.001 0.000 0.248 151 V C 1.953 178.046 176.094 -0.002 0.000 1.055 151 V CA 4.054 66.353 62.300 -0.002 0.000 1.038 151 V CB -0.750 31.072 31.823 -0.002 0.000 0.651 151 V HN -0.551 7.639 8.190 -0.001 0.000 0.450 152 G N -1.704 107.095 108.800 -0.002 0.000 2.418 152 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.217 152 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.217 152 G C 0.512 175.411 174.900 -0.003 0.000 1.158 152 G CA 2.158 47.256 45.100 -0.003 0.000 0.771 152 G HN 0.291 8.388 8.290 -0.002 0.191 0.545 153 A N 2.125 124.943 122.820 -0.003 0.000 1.898 153 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 153 A C 1.954 179.537 177.584 -0.002 0.000 1.181 153 A CA 2.723 54.758 52.037 -0.002 0.000 0.620 153 A CB -0.701 18.297 19.000 -0.002 0.000 0.819 153 A HN -0.362 7.707 8.150 -0.002 0.080 0.442 154 L N -0.982 120.240 121.223 -0.002 0.000 2.005 154 L HA -0.320 4.019 4.340 -0.001 0.000 0.207 154 L C 1.626 178.495 176.870 -0.001 0.000 1.072 154 L CA 3.262 58.101 54.840 -0.001 0.000 0.744 154 L CB 0.182 42.241 42.059 -0.001 0.000 0.895 154 L HN -0.360 7.869 8.230 -0.002 0.000 0.433 155 L N -1.315 119.907 121.223 -0.002 0.000 1.971 155 L HA -0.500 3.839 4.340 -0.002 0.000 0.215 155 L C 1.758 178.626 176.870 -0.003 0.000 1.072 155 L CA 3.756 58.594 54.840 -0.002 0.000 0.758 155 L CB -0.135 41.922 42.059 -0.003 0.000 0.889 155 L HN 0.059 8.287 8.230 -0.002 0.000 0.433 156 L N -2.485 118.735 121.223 -0.004 0.000 2.013 156 L HA -0.504 3.832 4.340 -0.007 0.000 0.212 156 L C 2.089 178.956 176.870 -0.005 0.000 1.073 156 L CA 3.346 58.183 54.840 -0.006 0.000 0.753 156 L CB -0.423 41.632 42.059 -0.006 0.000 0.890 156 L HN -0.349 7.879 8.230 -0.004 0.000 0.432 157 L N -1.412 119.809 121.223 -0.003 0.000 2.012 157 L HA -0.462 3.877 4.340 -0.002 0.000 0.210 157 L C 2.038 178.908 176.870 -0.000 0.000 1.073 157 L CA 3.339 58.178 54.840 -0.001 0.000 0.748 157 L CB -0.141 41.918 42.059 -0.001 0.000 0.891 157 L HN -0.524 7.701 8.230 -0.003 0.003 0.431 158 L N -1.745 119.478 121.223 -0.000 0.000 2.093 158 L HA -0.360 3.981 4.340 0.003 0.000 0.208 158 L C 2.082 178.952 176.870 0.001 0.000 1.085 158 L CA 3.242 58.083 54.840 0.001 0.000 0.755 158 L CB 0.003 42.062 42.059 0.001 0.000 0.904 158 L HN -0.357 7.798 8.230 -0.001 0.075 0.435 159 V N -0.560 119.353 119.914 -0.002 0.000 2.295 159 V HA -0.513 3.605 4.120 -0.003 0.000 0.246 159 V C 2.180 178.271 176.094 -0.006 0.000 1.049 159 V CA 4.527 66.825 62.300 -0.005 0.000 1.024 159 V CB -0.707 31.111 31.823 -0.008 0.000 0.648 159 V HN 0.154 8.267 8.190 -0.003 0.075 0.447 160 V N 0.275 120.185 119.914 -0.007 0.000 2.295 160 V HA -0.555 3.556 4.120 -0.016 0.000 0.246 160 V C 1.559 177.653 176.094 0.001 0.000 1.049 160 V CA 4.753 67.048 62.300 -0.008 0.000 1.024 160 V CB -0.666 31.152 31.823 -0.008 0.000 0.648 160 V HN 0.495 8.573 8.190 -0.006 0.109 0.447 161 A N -0.537 122.286 122.820 0.005 0.000 1.940 161 A HA -0.299 4.030 4.320 0.014 0.000 0.219 161 A C 2.217 179.811 177.584 0.017 0.000 1.176 161 A CA 3.185 55.228 52.037 0.011 0.000 0.631 161 A CB -0.768 18.237 19.000 0.009 0.000 0.814 161 A HN -0.103 8.048 8.150 0.003 0.000 0.446 162 L N -2.212 119.019 121.223 0.014 0.000 2.109 162 L HA -0.217 4.137 4.340 0.023 0.000 0.207 162 L C 2.198 179.085 176.870 0.028 0.000 1.086 162 L CA 2.804 57.656 54.840 0.019 0.000 0.760 162 L CB -0.051 42.016 42.059 0.013 0.000 0.910 162 L HN -0.381 7.748 8.230 0.008 0.106 0.437 163 G N -1.143 107.667 108.800 0.015 0.000 2.394 163 G HA2 -0.262 3.709 3.960 0.018 0.000 0.215 163 G HA3 -0.262 3.683 3.960 -0.025 0.000 0.215 163 G C 1.389 176.318 174.900 0.047 0.000 1.165 163 G CA 2.065 47.171 45.100 0.009 0.000 0.784 163 G HN -0.300 7.907 8.290 0.005 0.087 0.535 164 I N 1.404 122.001 120.570 0.045 0.000 2.353 164 I HA -0.356 3.883 4.170 0.116 0.000 0.248 164 I C 1.888 178.067 176.117 0.104 0.000 1.119 164 I CA 3.196 64.546 61.300 0.082 0.000 1.417 164 I CB -0.159 37.871 38.000 0.049 0.000 1.078 164 I HN 0.642 8.760 8.210 0.025 0.106 0.421 165 G N -0.395 108.446 108.800 0.069 0.000 2.408 165 G HA2 -0.247 3.742 3.960 0.048 0.000 0.217 165 G HA3 -0.247 3.793 3.960 0.040 -0.055 0.217 165 G C 1.037 175.979 174.900 0.071 0.000 1.150 165 G CA 1.964 47.098 45.100 0.056 0.000 0.776 165 G HN -0.179 8.039 8.290 0.053 0.103 0.542 166 L N 0.816 122.094 121.223 0.092 0.000 2.109 166 L HA -0.275 4.107 4.340 0.070 0.000 0.207 166 L C 1.699 178.664 176.870 0.157 0.000 1.086 166 L CA 2.384 57.285 54.840 0.103 0.000 0.760 166 L CB 0.087 42.206 42.059 0.100 0.000 0.910 166 L HN -0.444 7.838 8.230 0.087 0.000 0.437 167 F N -0.113 119.841 119.950 0.006 0.000 2.186 167 F HA -0.342 4.191 4.527 0.009 0.000 0.299 167 F C 1.614 177.419 175.800 0.008 0.000 1.090 167 F CA 3.273 61.278 58.000 0.008 0.000 1.307 167 F CB 0.258 39.261 39.000 0.005 0.000 1.019 167 F HN -0.522 7.953 8.300 0.293 0.000 0.489 168 M N -3.148 116.508 119.600 0.092 0.000 2.349 168 M HA -0.280 4.173 4.480 -0.044 0.000 0.266 168 M C 1.740 178.021 176.300 -0.030 0.000 1.076 168 M CA 2.741 58.043 55.300 0.004 0.000 1.126 168 M CB 0.130 32.753 32.600 0.038 0.000 1.392 168 M HN -0.250 8.138 8.290 0.162 0.000 0.440 169 R N -1.186 119.310 120.500 -0.006 0.000 2.210 169 R HA -0.163 4.160 4.340 -0.028 0.000 0.203 169 R C 2.442 178.738 176.300 -0.007 0.000 1.010 169 R CA 2.487 58.581 56.100 -0.010 0.000 1.008 169 R CB -0.224 30.081 30.300 0.008 0.000 0.923 169 R HN -0.284 7.883 8.270 0.027 0.119 0.469 170 R N -0.306 120.174 120.500 -0.033 0.000 2.159 170 R HA -0.230 4.108 4.340 -0.003 0.000 0.237 170 R C 1.000 177.266 176.300 -0.057 0.000 1.131 170 R CA 2.581 58.652 56.100 -0.048 0.000 0.982 170 R CB -0.143 30.095 30.300 -0.103 0.000 0.868 170 R HN -0.214 7.909 8.270 -0.034 0.126 0.453 171 R N -3.700 116.753 120.500 -0.078 0.000 2.449 171 R HA 0.027 4.339 4.340 -0.047 0.000 0.262 171 R C -0.916 175.420 176.300 0.060 0.000 1.006 171 R CA -0.816 55.257 56.100 -0.046 0.000 1.104 171 R CB -0.914 29.327 30.300 -0.098 0.000 1.206 171 R HN -0.669 7.501 8.270 -0.101 0.040 0.538 172 H N -2.371 116.667 119.070 -0.053 0.000 2.776 172 H HA -0.388 4.191 4.556 -0.028 -0.040 0.300 172 H C -1.120 174.190 175.328 -0.030 0.000 1.161 172 H CA 1.416 57.444 56.048 -0.034 0.000 1.147 172 H CB -1.772 27.972 29.762 -0.030 0.000 1.366 172 H HN -0.033 8.107 8.280 0.085 0.191 0.397 173 I N -1.179 119.342 120.570 -0.081 0.000 2.268 173 I HA -0.013 4.097 4.170 -0.100 0.000 0.290 173 I C -1.252 174.795 176.117 -0.117 0.000 1.125 173 I CA -0.091 61.153 61.300 -0.095 0.000 1.236 173 I CB -1.138 36.831 38.000 -0.053 0.000 1.469 173 I HN -0.548 7.610 8.210 -0.045 0.026 0.512 174 V N 6.550 126.359 119.914 -0.175 0.000 2.532 174 V HA 0.133 4.194 4.120 -0.100 0.000 0.295 174 V C 0.300 176.339 176.094 -0.091 0.000 1.041 174 V CA -1.056 61.162 62.300 -0.136 0.000 0.926 174 V CB 2.529 34.243 31.823 -0.182 0.000 0.992 174 V HN -0.349 7.697 8.190 -0.240 0.000 0.457 175 R N 5.248 125.712 120.500 -0.060 0.000 2.093 175 R HA -0.062 4.254 4.340 -0.039 0.000 0.224 175 R C -0.231 176.045 176.300 -0.039 0.000 1.101 175 R CA 1.492 57.567 56.100 -0.041 0.000 0.979 175 R CB 0.283 30.566 30.300 -0.028 0.000 0.877 175 R HN 0.235 8.472 8.270 -0.055 0.000 0.441 176 K N -0.909 119.466 120.400 -0.042 0.000 2.562 176 K HA 0.129 4.429 4.320 -0.033 0.000 0.267 176 K C -2.076 174.502 176.600 -0.037 0.000 0.938 176 K CA -0.431 55.835 56.287 -0.034 0.000 0.840 176 K CB 1.645 34.131 32.500 -0.022 0.000 1.390 176 K HN -0.578 7.644 8.250 -0.047 0.000 0.428 177 R N 0.000 120.482 120.500 -0.030 0.000 0.000 177 R HA 0.000 4.325 4.340 -0.025 0.000 0.000 177 R CA 0.000 56.085 56.100 -0.024 0.000 0.000 177 R CB 0.000 30.283 30.300 -0.029 0.000 0.000 177 R HN 0.000 8.255 8.270 -0.026 0.000 0.000