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 2k29_1_B DATA FIRST_RESID 101 DATA SEQUENCE MGSINLRIDD ELKARSYAAL EKMGVTPSEA LRLMLEYIAD NERLPFKQTL 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 101 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 101 M C 0.000 176.301 176.300 0.001 0.000 1.140 101 M CA 0.000 55.300 55.300 0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.001 0.000 1.302 102 G N -0.035 108.766 108.800 0.002 0.000 2.680 102 G HA2 0.392 4.354 3.960 0.003 0.000 0.290 102 G HA3 0.392 4.354 3.960 0.002 0.000 0.290 102 G C -2.023 172.880 174.900 0.005 0.000 1.355 102 G CA -0.351 44.751 45.100 0.003 0.000 0.903 102 G HN 0.375 8.665 8.290 0.001 0.000 0.474 103 S N -0.989 114.715 115.700 0.006 0.000 2.501 103 S HA 0.337 4.813 4.470 0.010 0.000 0.301 103 S C -0.139 174.467 174.600 0.010 0.000 1.096 103 S CA -0.411 57.795 58.200 0.009 0.000 1.063 103 S CB 0.496 63.703 63.200 0.011 0.000 1.042 103 S HN -0.056 8.257 8.310 0.006 0.000 0.494 104 I N -0.173 120.404 120.570 0.013 0.000 3.002 104 I HA 0.274 4.450 4.170 0.010 0.000 0.310 104 I C -0.978 175.150 176.117 0.019 0.000 1.087 104 I CA -1.145 60.162 61.300 0.013 0.000 1.017 104 I CB 1.960 39.967 38.000 0.011 0.000 1.226 104 I HN -0.156 8.063 8.210 0.015 0.000 0.443 105 N N 2.970 121.681 118.700 0.017 0.000 2.408 105 N HA 0.305 5.060 4.740 0.025 0.000 0.280 105 N C -1.655 173.869 175.510 0.023 0.000 1.002 105 N CA -0.328 52.735 53.050 0.021 0.000 0.907 105 N CB 0.809 39.305 38.487 0.015 0.000 1.161 105 N HN 0.130 8.519 8.380 0.014 0.000 0.488 106 L N 4.858 126.101 121.223 0.033 0.000 2.346 106 L HA 0.291 4.650 4.340 0.030 0.000 0.274 106 L C -1.157 175.732 176.870 0.033 0.000 1.007 106 L CA -0.562 54.301 54.840 0.038 0.000 0.818 106 L CB 2.094 44.186 42.059 0.056 0.000 1.284 106 L HN 0.394 8.647 8.230 0.038 0.000 0.424 107 R N 4.197 124.713 120.500 0.026 0.000 2.502 107 R HA 0.444 4.791 4.340 0.011 0.000 0.298 107 R C -1.552 174.757 176.300 0.015 0.000 1.018 107 R CA -0.524 55.585 56.100 0.015 0.000 0.899 107 R CB 0.874 31.179 30.300 0.009 0.000 1.181 107 R HN 0.146 8.434 8.270 0.029 0.000 0.444 108 I N -0.298 120.277 120.570 0.008 0.000 3.279 108 I HA 0.318 4.494 4.170 0.010 0.000 0.315 108 I C -1.204 174.907 176.117 -0.010 0.000 1.187 108 I CA -2.165 59.139 61.300 0.007 0.000 0.953 108 I CB 1.654 39.668 38.000 0.024 0.000 1.279 108 I HN 0.166 8.376 8.210 -0.001 0.000 0.465 109 D N 1.786 122.180 120.400 -0.009 0.000 2.424 109 D HA -0.057 4.572 4.640 -0.019 0.000 0.244 109 D C 0.558 176.840 176.300 -0.031 0.000 1.134 109 D CA 0.328 54.318 54.000 -0.017 0.000 0.881 109 D CB 2.148 42.941 40.800 -0.012 0.000 1.191 109 D HN -0.041 8.329 8.370 -0.001 0.000 0.445 110 D N 5.706 126.081 120.400 -0.041 0.000 2.178 110 D HA -0.332 4.254 4.640 -0.089 0.000 0.201 110 D C 1.149 177.413 176.300 -0.059 0.000 0.980 110 D CA 2.614 56.576 54.000 -0.064 0.000 0.842 110 D CB 0.492 41.258 40.800 -0.057 0.000 0.948 110 D HN 0.423 8.772 8.370 -0.034 0.000 0.472 111 E N -1.492 118.687 120.200 -0.036 0.000 2.150 111 E HA -0.312 4.021 4.350 -0.028 0.000 0.193 111 E C 2.375 178.965 176.600 -0.017 0.000 0.985 111 E CA 2.419 58.804 56.400 -0.025 0.000 0.814 111 E CB -0.244 29.446 29.700 -0.016 0.000 0.752 111 E HN -0.204 8.415 8.360 -0.030 -0.278 0.466 112 L N 1.098 122.314 121.223 -0.012 0.000 2.095 112 L HA -0.190 4.158 4.340 0.014 0.000 0.204 112 L C 1.316 178.197 176.870 0.019 0.000 1.080 112 L CA 2.444 57.289 54.840 0.009 0.000 0.759 112 L CB -0.235 41.833 42.059 0.015 0.000 0.914 112 L HN -0.569 7.520 8.230 -0.018 0.131 0.439 113 K N -0.044 120.343 120.400 -0.022 0.000 2.113 113 K HA -0.370 3.973 4.320 0.039 0.000 0.208 113 K C 2.194 178.736 176.600 -0.095 0.000 1.047 113 K CA 2.998 59.233 56.287 -0.087 0.000 0.928 113 K CB -0.583 31.768 32.500 -0.248 0.000 0.716 113 K HN -0.316 7.912 8.250 -0.036 0.000 0.446 114 A N -1.812 120.962 122.820 -0.077 0.000 1.883 114 A HA -0.313 3.964 4.320 -0.071 0.000 0.217 114 A C 2.041 179.648 177.584 0.040 0.000 1.186 114 A CA 3.491 55.506 52.037 -0.037 0.000 0.624 114 A CB -0.672 18.308 19.000 -0.033 0.000 0.822 114 A HN -0.178 7.917 8.150 -0.074 0.011 0.444 115 R N -1.803 118.723 120.500 0.043 0.000 2.073 115 R HA -0.307 4.061 4.340 0.047 0.000 0.234 115 R C 2.579 178.935 176.300 0.093 0.000 1.134 115 R CA 2.702 58.836 56.100 0.056 0.000 0.952 115 R CB -0.634 29.690 30.300 0.040 0.000 0.850 115 R HN -0.394 7.891 8.270 0.025 0.000 0.433 116 S N 1.264 117.044 115.700 0.133 0.000 2.351 116 S HA -0.371 4.160 4.470 0.101 0.000 0.220 116 S C 2.323 177.042 174.600 0.198 0.000 1.035 116 S CA 3.436 61.735 58.200 0.165 0.000 1.031 116 S CB -0.188 63.143 63.200 0.219 0.000 0.928 116 S HN -0.011 8.372 8.310 0.123 0.000 0.433 117 Y N 2.033 122.339 120.300 0.011 0.000 2.165 117 Y HA -0.410 4.147 4.550 0.011 0.000 0.286 117 Y C 2.398 178.302 175.900 0.008 0.000 1.155 117 Y CA 2.706 60.812 58.100 0.010 0.000 1.164 117 Y CB -0.922 37.543 38.460 0.009 0.000 0.978 117 Y HN -0.309 8.326 8.280 0.592 0.000 0.513 118 A N -1.454 121.469 122.820 0.172 0.000 1.908 118 A HA -0.421 3.952 4.320 0.088 0.000 0.218 118 A C 1.872 179.491 177.584 0.058 0.000 1.181 118 A CA 2.836 54.928 52.037 0.091 0.000 0.627 118 A CB -1.164 17.876 19.000 0.066 0.000 0.818 118 A HN -0.173 8.081 8.150 0.188 0.008 0.445 119 A N -1.752 121.101 122.820 0.054 0.000 1.873 119 A HA -0.310 4.025 4.320 0.024 0.000 0.215 119 A C 1.959 179.549 177.584 0.011 0.000 1.186 119 A CA 3.035 55.089 52.037 0.029 0.000 0.616 119 A CB -0.130 18.887 19.000 0.028 0.000 0.823 119 A HN -0.322 7.790 8.150 0.073 0.081 0.442 120 L N -4.094 117.127 121.223 -0.002 0.000 2.109 120 L HA -0.254 4.070 4.340 -0.026 0.000 0.207 120 L C 1.768 178.622 176.870 -0.027 0.000 1.086 120 L CA 3.058 57.878 54.840 -0.033 0.000 0.760 120 L CB -0.904 41.103 42.059 -0.087 0.000 0.910 120 L HN -0.339 7.896 8.230 0.009 0.000 0.437 121 E N -1.309 118.885 120.200 -0.010 0.000 2.274 121 E HA -0.282 4.061 4.350 -0.012 0.000 0.194 121 E C 2.005 178.609 176.600 0.006 0.000 0.996 121 E CA 2.290 58.691 56.400 0.001 0.000 0.840 121 E CB -0.607 29.110 29.700 0.027 0.000 0.772 121 E HN 0.154 8.517 8.360 0.005 0.000 0.491 122 K N -1.195 119.211 120.400 0.009 0.000 2.186 122 K HA -0.137 4.189 4.320 0.009 0.000 0.202 122 K C 1.402 178.004 176.600 0.002 0.000 1.052 122 K CA 2.076 58.368 56.287 0.008 0.000 0.965 122 K CB -0.298 32.209 32.500 0.011 0.000 0.746 122 K HN -0.697 7.420 8.250 0.011 0.140 0.457 123 M N -2.160 117.439 119.600 -0.002 0.000 2.619 123 M HA -0.076 4.402 4.480 -0.004 0.000 0.251 123 M C 1.026 177.321 176.300 -0.009 0.000 1.106 123 M CA 1.006 56.302 55.300 -0.006 0.000 1.086 123 M CB 0.382 32.975 32.600 -0.010 0.000 1.465 123 M HN -0.537 7.672 8.290 -0.003 0.080 0.506 124 G N -1.450 107.345 108.800 -0.009 0.000 2.143 124 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.249 124 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.249 124 G C -0.700 174.190 174.900 -0.016 0.000 0.981 124 G CA 0.187 45.281 45.100 -0.010 0.000 0.665 124 G HN -0.374 7.796 8.290 -0.007 0.116 0.528 125 V N 1.726 121.625 119.914 -0.024 0.000 2.407 125 V HA 0.027 4.130 4.120 -0.027 0.000 0.278 125 V C -0.325 175.738 176.094 -0.052 0.000 1.037 125 V CA -1.079 61.200 62.300 -0.034 0.000 0.900 125 V CB 0.741 32.542 31.823 -0.036 0.000 0.983 125 V HN -0.209 7.922 8.190 -0.024 0.045 0.459 126 T N 10.555 125.079 114.554 -0.049 0.000 2.928 126 T HA 0.032 4.345 4.350 -0.062 0.000 0.305 126 T C -0.370 174.264 174.700 -0.110 0.000 1.035 126 T CA -0.573 61.488 62.100 -0.065 0.000 1.145 126 T CB -0.205 68.638 68.868 -0.041 0.000 0.963 126 T HN 0.367 8.585 8.240 -0.037 0.000 0.545 127 P HA -0.281 3.922 4.420 -0.361 0.000 0.215 127 P C 1.592 178.785 177.300 -0.179 0.000 1.157 127 P CA 2.998 65.908 63.100 -0.316 0.000 0.874 127 P CB 0.104 31.467 31.700 -0.562 0.000 0.790 128 S N -2.966 112.670 115.700 -0.106 0.000 2.402 128 S HA -0.369 4.075 4.470 -0.043 0.000 0.233 128 S C 1.832 176.407 174.600 -0.042 0.000 1.030 128 S CA 3.528 61.697 58.200 -0.052 0.000 1.003 128 S CB -0.656 62.528 63.200 -0.027 0.000 0.813 128 S HN 0.204 8.455 8.310 -0.099 0.000 0.477 129 E N 1.028 121.199 120.200 -0.048 0.000 2.076 129 E HA -0.151 4.187 4.350 -0.020 0.000 0.190 129 E C 1.897 178.480 176.600 -0.028 0.000 0.979 129 E CA 2.171 58.552 56.400 -0.031 0.000 0.807 129 E CB -0.216 29.466 29.700 -0.029 0.000 0.761 129 E HN -0.468 7.697 8.360 -0.062 0.158 0.454 130 A N 0.102 122.893 122.820 -0.048 0.000 1.940 130 A HA -0.225 4.083 4.320 -0.019 0.000 0.219 130 A C 2.576 180.155 177.584 -0.007 0.000 1.176 130 A CA 3.117 55.133 52.037 -0.035 0.000 0.631 130 A CB -0.712 18.248 19.000 -0.067 0.000 0.814 130 A HN -0.082 8.024 8.150 -0.073 0.000 0.446 131 L N -3.402 117.809 121.223 -0.020 0.000 2.156 131 L HA -0.315 4.044 4.340 0.031 0.000 0.208 131 L C 1.972 178.852 176.870 0.018 0.000 1.095 131 L CA 2.323 57.168 54.840 0.008 0.000 0.770 131 L CB -0.623 41.435 42.059 -0.002 0.000 0.914 131 L HN -0.192 7.999 8.230 -0.050 0.009 0.439 132 R N 0.301 120.804 120.500 0.006 0.000 2.083 132 R HA -0.309 4.034 4.340 0.005 0.000 0.237 132 R C 2.208 178.522 176.300 0.024 0.000 1.137 132 R CA 3.136 59.241 56.100 0.008 0.000 0.951 132 R CB -0.121 30.180 30.300 0.000 0.000 0.851 132 R HN -0.523 7.651 8.270 -0.007 0.091 0.434 133 L N -4.972 116.271 121.223 0.034 0.000 2.291 133 L HA 0.135 4.726 4.340 0.048 -0.222 0.214 133 L C 2.348 179.294 176.870 0.127 0.000 1.120 133 L CA 2.558 57.433 54.840 0.058 0.000 0.799 133 L CB -0.772 41.311 42.059 0.040 0.000 0.925 133 L HN 0.031 8.274 8.230 0.022 0.000 0.446 134 M N 0.947 120.633 119.600 0.144 0.000 2.086 134 M HA -0.324 4.506 4.480 0.584 0.000 0.261 134 M C 1.555 177.893 176.300 0.065 0.000 1.067 134 M CA 2.705 58.166 55.300 0.268 0.000 1.116 134 M CB -0.678 32.044 32.600 0.204 0.000 1.348 134 M HN -0.639 7.594 8.290 0.091 0.112 0.407 135 L N -2.776 118.449 121.223 0.004 0.000 2.191 135 L HA -0.430 3.840 4.340 -0.117 0.000 0.212 135 L C 2.230 179.061 176.870 -0.065 0.000 1.103 135 L CA 2.736 57.539 54.840 -0.061 0.000 0.769 135 L CB -0.972 41.069 42.059 -0.030 0.000 0.908 135 L HN -0.111 8.045 8.230 0.030 0.092 0.438 136 E N -0.712 119.487 120.200 -0.001 0.000 2.047 136 E HA -0.394 3.954 4.350 -0.004 0.000 0.191 136 E C 2.408 179.024 176.600 0.028 0.000 0.987 136 E CA 3.142 59.552 56.400 0.018 0.000 0.799 136 E CB -0.247 29.481 29.700 0.048 0.000 0.752 136 E HN -0.411 7.849 8.360 0.031 0.118 0.449 137 Y N -0.752 119.543 120.300 -0.008 0.000 2.314 137 Y HA -0.220 4.324 4.550 -0.011 0.000 0.293 137 Y C 1.694 177.589 175.900 -0.010 0.000 1.129 137 Y CA 1.983 60.077 58.100 -0.010 0.000 1.201 137 Y CB -0.197 38.255 38.460 -0.012 0.000 0.999 137 Y HN -0.678 7.648 8.280 0.215 0.083 0.541 138 I N 1.214 121.308 120.570 -0.794 0.000 2.252 138 I HA -0.447 3.321 4.170 -0.671 0.000 0.245 138 I C 1.185 177.155 176.117 -0.246 0.000 1.102 138 I CA 1.145 62.072 61.300 -0.622 0.000 1.385 138 I CB -0.408 37.257 38.000 -0.559 0.000 1.064 138 I HN -0.107 7.637 8.210 -0.776 0.000 0.414 139 A N -0.966 121.754 122.820 -0.167 0.000 1.930 139 A HA -0.337 3.934 4.320 -0.082 0.000 0.217 139 A C 1.376 178.930 177.584 -0.050 0.000 1.175 139 A CA 2.973 54.959 52.037 -0.085 0.000 0.627 139 A CB -0.870 18.095 19.000 -0.059 0.000 0.815 139 A HN -0.432 7.607 8.150 -0.185 0.000 0.443 140 D N -2.931 117.450 120.400 -0.032 0.000 2.183 140 D HA -0.120 4.517 4.640 -0.005 0.000 0.205 140 D C 1.962 178.266 176.300 0.007 0.000 0.962 140 D CA 1.813 55.812 54.000 -0.001 0.000 0.849 140 D CB 0.647 41.462 40.800 0.025 0.000 0.978 140 D HN -0.378 7.968 8.370 -0.039 0.000 0.488 141 N N -2.003 116.706 118.700 0.014 0.000 2.336 141 N HA -0.047 4.714 4.740 0.036 0.000 0.177 141 N C -0.022 175.490 175.510 0.003 0.000 1.018 141 N CA 1.002 54.073 53.050 0.036 0.000 0.878 141 N CB 1.163 39.722 38.487 0.119 0.000 0.997 141 N HN -0.351 7.925 8.380 -0.006 0.101 0.433 142 E N -4.686 115.495 120.200 -0.033 0.000 2.539 142 E HA -0.430 3.955 4.350 -0.060 -0.070 0.253 142 E C -1.025 175.564 176.600 -0.018 0.000 1.145 142 E CA 1.349 57.727 56.400 -0.036 0.000 0.738 142 E CB -2.091 27.595 29.700 -0.024 0.000 1.308 142 E HN 0.177 8.391 8.360 -0.062 0.109 0.409 143 R N -6.923 113.573 120.500 -0.006 0.000 2.663 143 R HA 0.087 4.428 4.340 0.003 0.000 0.199 143 R C -1.361 174.953 176.300 0.024 0.000 0.870 143 R CA -0.519 55.586 56.100 0.009 0.000 1.040 143 R CB 0.976 31.283 30.300 0.011 0.000 1.524 143 R HN -0.121 8.123 8.270 -0.006 0.022 0.643 144 L N -2.591 118.675 121.223 0.072 0.000 0.585 144 L HA -0.234 4.323 4.340 0.362 0.000 0.356 144 L C -1.334 175.554 176.870 0.029 0.000 0.973 144 L CA -0.474 54.452 54.840 0.144 0.000 1.223 144 L CB -0.539 41.574 42.059 0.090 0.000 0.012 144 L HN -0.339 7.944 8.230 0.089 0.000 0.091 145 P HA -0.107 4.068 4.420 -0.409 0.000 0.217 145 P C -1.133 175.694 177.300 -0.788 0.000 1.151 145 P CA 1.380 64.215 63.100 -0.441 0.000 0.828 145 P CB 0.559 32.002 31.700 -0.430 0.000 0.788 146 F N -1.788 118.199 119.950 0.061 0.000 2.745 146 F HA 0.199 4.747 4.527 0.034 0.000 0.343 146 F C -0.985 174.838 175.800 0.040 0.000 1.196 146 F CA -0.803 57.222 58.000 0.042 0.000 1.021 146 F CB 2.253 41.273 39.000 0.034 0.000 1.297 146 F HN -0.456 7.872 8.300 0.048 0.000 0.486 147 K N 3.154 123.645 120.400 0.153 0.000 3.095 147 K HA 0.160 4.539 4.320 0.098 0.000 0.220 147 K C -0.613 176.039 176.600 0.085 0.000 1.216 147 K CA -1.176 55.168 56.287 0.096 0.000 1.167 147 K CB -0.287 32.243 32.500 0.050 0.000 1.199 147 K HN 0.194 8.521 8.250 0.128 0.000 0.458 148 Q N 1.213 121.078 119.800 0.107 0.000 2.368 148 Q HA -0.177 4.204 4.340 0.068 0.000 0.331 148 Q C -0.047 175.981 176.000 0.046 0.000 1.086 148 Q CA 0.596 56.442 55.803 0.071 0.000 1.031 148 Q CB -0.323 28.451 28.738 0.059 0.000 1.125 148 Q HN 0.025 8.302 8.270 0.155 0.086 0.389 149 T N 6.729 121.304 114.554 0.034 0.000 4.508 149 T HA -0.076 4.287 4.350 0.022 0.000 0.232 149 T C -0.872 173.839 174.700 0.019 0.000 1.027 149 T CA 1.110 63.224 62.100 0.023 0.000 0.999 149 T CB -1.109 67.770 68.868 0.019 0.000 1.402 149 T HN 0.427 8.688 8.240 0.035 0.000 1.003 150 L N 0.000 121.235 121.223 0.020 0.000 0.000 150 L HA 0.000 4.347 4.340 0.012 0.000 0.000 150 L CA 0.000 54.849 54.840 0.015 0.000 0.000 150 L CB 0.000 42.069 42.059 0.017 0.000 0.000 150 L HN 0.000 8.191 8.230 0.025 0.054 0.000