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 1w3d_1_A DATA FIRST_RESID 126 DATA SEQUENCE NRRVIAMPSV RKYAREKGVD IRLVQGTGKN GRVLKEDIDA FLAGGA 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 126 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 126 N C 0.000 175.507 175.510 -0.004 0.000 1.280 126 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 126 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 127 R N 1.056 121.552 120.500 -0.006 0.000 2.980 127 R HA 0.045 4.382 4.340 -0.006 0.000 0.211 127 R C -2.279 174.016 176.300 -0.009 0.000 1.542 127 R CA -0.278 55.818 56.100 -0.007 0.000 0.924 127 R CB 0.637 30.933 30.300 -0.007 0.000 1.492 127 R HN 0.213 8.479 8.270 -0.006 0.000 0.436 128 R N 2.162 122.657 120.500 -0.008 0.000 2.594 128 R HA -0.011 4.323 4.340 -0.011 0.000 0.272 128 R C -0.224 176.069 176.300 -0.012 0.000 1.074 128 R CA -0.090 56.004 56.100 -0.010 0.000 1.105 128 R CB 0.699 30.995 30.300 -0.007 0.000 1.008 128 R HN -0.102 8.164 8.270 -0.007 0.000 0.472 129 V N 3.118 123.023 119.914 -0.015 0.000 2.732 129 V HA 0.126 4.235 4.120 -0.017 0.000 0.310 129 V C 0.344 176.428 176.094 -0.016 0.000 1.053 129 V CA -0.527 61.762 62.300 -0.019 0.000 0.957 129 V CB 1.838 33.644 31.823 -0.028 0.000 1.018 129 V HN 0.104 8.285 8.190 -0.015 0.000 0.452 130 I N 6.844 127.405 120.570 -0.015 0.000 2.204 130 I HA 0.066 4.231 4.170 -0.009 0.000 0.285 130 I C -1.450 174.659 176.117 -0.013 0.000 1.112 130 I CA -0.411 60.883 61.300 -0.011 0.000 1.502 130 I CB -1.945 36.050 38.000 -0.008 0.000 1.499 130 I HN 0.475 8.675 8.210 -0.017 0.000 0.661 131 A N 2.994 125.806 122.820 -0.014 0.000 2.435 131 A HA 0.696 5.142 4.320 -0.012 -0.134 0.296 131 A C -1.278 176.304 177.584 -0.004 0.000 1.147 131 A CA -1.367 50.662 52.037 -0.013 0.000 0.775 131 A CB 3.333 22.318 19.000 -0.025 0.000 1.340 131 A HN -0.535 7.555 8.150 -0.013 0.052 0.427 132 M N -0.491 119.111 119.600 0.004 0.000 2.528 132 M HA 0.524 5.007 4.480 0.006 0.000 0.318 132 M C -1.203 175.105 176.300 0.013 0.000 1.195 132 M CA -2.723 52.583 55.300 0.010 0.000 1.000 132 M CB 0.523 33.133 32.600 0.017 0.000 1.615 132 M HN 0.477 8.771 8.290 0.006 0.000 0.469 133 P HA -0.218 4.207 4.420 0.008 0.000 0.218 133 P C 1.484 178.795 177.300 0.020 0.000 1.146 133 P CA 2.491 65.598 63.100 0.011 0.000 0.813 133 P CB 0.017 31.722 31.700 0.007 0.000 0.778 134 S N -1.021 114.695 115.700 0.027 0.000 2.371 134 S HA -0.138 4.347 4.470 0.026 0.000 0.221 134 S C 1.910 176.558 174.600 0.080 0.000 1.036 134 S CA 2.448 60.671 58.200 0.038 0.000 0.965 134 S CB -0.628 62.591 63.200 0.031 0.000 0.845 134 S HN -0.026 8.261 8.310 0.024 0.037 0.475 135 V N 3.176 123.141 119.914 0.086 0.000 2.469 135 V HA -0.332 3.924 4.120 0.227 0.000 0.251 135 V C 2.131 178.275 176.094 0.083 0.000 1.064 135 V CA 3.352 65.721 62.300 0.114 0.000 1.066 135 V CB -0.909 30.941 31.823 0.044 0.000 0.667 135 V HN -0.043 8.182 8.190 0.059 0.000 0.461 136 R N -0.342 120.185 120.500 0.044 0.000 2.062 136 R HA -0.313 4.024 4.340 -0.004 0.000 0.231 136 R C 2.011 178.339 176.300 0.047 0.000 1.136 136 R CA 2.878 58.991 56.100 0.022 0.000 0.948 136 R CB -0.595 29.709 30.300 0.008 0.000 0.845 136 R HN -0.086 8.183 8.270 0.037 0.024 0.430 137 K N -0.405 120.029 120.400 0.056 0.000 2.113 137 K HA -0.321 4.021 4.320 0.037 0.000 0.208 137 K C 2.269 178.934 176.600 0.108 0.000 1.047 137 K CA 2.559 58.879 56.287 0.054 0.000 0.928 137 K CB -0.731 31.787 32.500 0.029 0.000 0.716 137 K HN -0.765 7.514 8.250 0.048 0.000 0.446 138 Y N -0.132 120.155 120.300 -0.020 0.000 2.030 138 Y HA -0.434 4.109 4.550 -0.011 0.000 0.274 138 Y C 1.517 177.401 175.900 -0.027 0.000 1.153 138 Y CA 1.604 59.693 58.100 -0.019 0.000 1.115 138 Y CB -0.310 38.138 38.460 -0.019 0.000 0.969 138 Y HN -0.330 7.984 8.280 0.207 0.090 0.488 139 A N -3.352 119.543 122.820 0.125 0.000 2.070 139 A HA -0.323 3.946 4.320 -0.086 0.000 0.220 139 A C 2.637 180.228 177.584 0.012 0.000 1.159 139 A CA 2.813 54.830 52.037 -0.034 0.000 0.656 139 A CB -0.787 18.128 19.000 -0.141 0.000 0.800 139 A HN -0.081 8.131 8.150 0.102 0.000 0.453 140 R N -4.137 116.389 120.500 0.042 0.000 2.161 140 R HA -0.118 4.228 4.340 0.010 0.000 0.213 140 R C 2.121 178.447 176.300 0.043 0.000 1.055 140 R CA 1.605 57.722 56.100 0.028 0.000 0.996 140 R CB -0.368 29.945 30.300 0.021 0.000 0.901 140 R HN -0.175 7.991 8.270 0.065 0.144 0.456 141 E N -1.442 118.802 120.200 0.073 0.000 2.250 141 E HA -0.091 4.282 4.350 0.039 0.000 0.192 141 E C 1.407 178.055 176.600 0.080 0.000 0.986 141 E CA 1.852 58.289 56.400 0.062 0.000 0.849 141 E CB 0.314 30.042 29.700 0.046 0.000 0.797 141 E HN -0.089 8.220 8.360 0.106 0.115 0.482 142 K N -3.524 116.952 120.400 0.126 0.000 2.323 142 K HA 0.071 4.456 4.320 0.108 0.000 0.197 142 K C 0.308 176.951 176.600 0.073 0.000 1.043 142 K CA -0.388 55.972 56.287 0.123 0.000 0.997 142 K CB 0.709 33.329 32.500 0.199 0.000 0.807 142 K HN -0.075 8.270 8.250 0.157 0.000 0.497 143 G N -2.102 106.726 108.800 0.045 0.000 2.144 143 G HA2 -0.337 3.644 3.960 0.035 0.000 0.218 143 G HA3 -0.337 3.632 3.960 0.014 0.000 0.218 143 G C -0.427 174.471 174.900 -0.003 0.000 0.988 143 G CA 0.087 45.201 45.100 0.023 0.000 0.659 143 G HN -0.304 7.918 8.290 0.048 0.097 0.522 144 V N -0.169 119.714 119.914 -0.051 0.000 2.997 144 V HA 0.019 4.067 4.120 -0.120 0.000 0.311 144 V C -0.956 174.994 176.094 -0.241 0.000 1.066 144 V CA -1.360 60.832 62.300 -0.180 0.000 1.039 144 V CB 1.330 32.966 31.823 -0.311 0.000 1.081 144 V HN -0.521 7.581 8.190 -0.033 0.069 0.467 145 D N 1.966 122.149 120.400 -0.363 0.000 2.460 145 D HA 0.144 4.671 4.640 -0.188 0.000 0.232 145 D C 0.881 176.971 176.300 -0.350 0.000 1.079 145 D CA -1.780 52.059 54.000 -0.268 0.000 0.864 145 D CB 0.353 41.053 40.800 -0.166 0.000 1.048 145 D HN -0.052 8.005 8.370 -0.521 0.000 0.523 146 I N 3.441 123.852 120.570 -0.265 0.000 2.236 146 I HA -0.541 3.451 4.170 -0.297 0.000 0.249 146 I C 1.559 177.572 176.117 -0.173 0.000 1.102 146 I CA 3.034 64.197 61.300 -0.229 0.000 1.365 146 I CB -0.594 37.323 38.000 -0.139 0.000 1.051 146 I HN 0.412 8.498 8.210 -0.207 0.000 0.420 147 R N -1.389 119.032 120.500 -0.132 0.000 2.185 147 R HA -0.243 4.060 4.340 -0.062 0.000 0.247 147 R C 1.101 177.361 176.300 -0.067 0.000 1.159 147 R CA 2.399 58.450 56.100 -0.081 0.000 0.988 147 R CB -0.000 30.264 30.300 -0.060 0.000 0.871 147 R HN -0.233 8.188 8.270 -0.132 -0.231 0.458 148 L N -6.622 114.537 121.223 -0.106 0.000 3.288 148 L HA 0.267 4.619 4.340 0.021 0.000 0.293 148 L C -0.528 176.357 176.870 0.025 0.000 1.294 148 L CA -1.496 53.338 54.840 -0.010 0.000 1.006 148 L CB -1.384 40.715 42.059 0.067 0.000 1.407 148 L HN -0.169 7.783 8.230 -0.197 0.160 0.592 149 V N 0.502 120.357 119.914 -0.097 0.000 2.863 149 V HA 0.010 4.269 4.120 0.232 0.000 0.307 149 V C -0.152 175.990 176.094 0.080 0.000 1.061 149 V CA -0.919 61.370 62.300 -0.018 0.000 1.024 149 V CB 2.030 33.731 31.823 -0.204 0.000 1.049 149 V HN 0.001 7.955 8.190 -0.129 0.159 0.471 150 Q N 5.483 125.365 119.800 0.136 0.000 2.780 150 Q HA -0.062 4.319 4.340 0.068 0.000 0.234 150 Q C -0.114 175.907 176.000 0.035 0.000 1.355 150 Q CA -0.373 55.477 55.803 0.077 0.000 0.919 150 Q CB -0.734 28.048 28.738 0.074 0.000 1.645 150 Q HN 0.669 9.074 8.270 0.225 0.000 0.568 151 G N 3.245 112.056 108.800 0.018 0.000 2.367 151 G HA2 0.001 3.961 3.960 -0.001 0.000 0.280 151 G HA3 0.001 4.213 3.960 0.001 -0.251 0.280 151 G C -0.258 174.647 174.900 0.009 0.000 1.175 151 G CA 0.020 45.123 45.100 0.005 0.000 1.001 151 G HN -0.152 8.120 8.290 0.019 0.030 0.437 152 T N 6.746 121.306 114.554 0.010 0.000 3.014 152 T HA -0.036 4.320 4.350 0.010 0.000 0.250 152 T C 1.177 175.883 174.700 0.009 0.000 1.060 152 T CA -0.359 61.747 62.100 0.011 0.000 1.040 152 T CB 0.696 69.572 68.868 0.013 0.000 0.971 152 T HN -0.113 8.609 8.240 0.010 -0.476 0.497 153 G N 2.958 111.763 108.800 0.008 0.000 2.794 153 G HA2 -0.224 3.818 3.960 0.007 0.000 0.249 153 G HA3 -0.224 3.741 3.960 0.009 0.000 0.249 153 G C -0.454 174.450 174.900 0.006 0.000 1.236 153 G CA -0.449 44.655 45.100 0.008 0.000 0.880 153 G HN -0.560 7.899 8.290 0.008 -0.164 0.586 154 K N 1.474 121.877 120.400 0.006 0.000 2.466 154 K HA -0.307 4.016 4.320 0.005 0.000 0.278 154 K C 0.148 176.750 176.600 0.003 0.000 1.048 154 K CA 1.629 57.919 56.287 0.004 0.000 1.088 154 K CB -0.022 32.481 32.500 0.004 0.000 0.884 154 K HN 0.233 8.487 8.250 0.006 0.000 0.478 155 N N 0.889 119.590 118.700 0.003 0.000 2.758 155 N HA -0.313 4.428 4.740 0.002 0.000 0.248 155 N C -0.182 175.329 175.510 0.001 0.000 1.076 155 N CA 0.764 53.815 53.050 0.002 0.000 0.696 155 N CB -1.198 37.289 38.487 0.001 0.000 0.979 155 N HN 0.533 8.915 8.380 0.003 0.000 0.550 156 G N -3.745 105.057 108.800 0.002 0.000 2.359 156 G HA2 -0.482 3.479 3.960 0.002 0.000 0.298 156 G HA3 -0.482 3.676 3.960 0.004 -0.196 0.298 156 G C -1.376 173.523 174.900 -0.001 0.000 1.030 156 G CA 0.480 45.582 45.100 0.002 0.000 1.149 156 G HN 0.010 8.302 8.290 0.003 0.000 0.512 157 R N 0.092 120.592 120.500 0.000 0.000 2.229 157 R HA 0.207 4.724 4.340 -0.005 -0.180 0.328 157 R C -0.640 175.658 176.300 -0.004 0.000 1.009 157 R CA -1.086 55.013 56.100 -0.002 0.000 0.864 157 R CB 1.677 31.978 30.300 0.002 0.000 1.085 157 R HN -0.479 7.701 8.270 0.002 0.091 0.453 158 V N 7.837 127.743 119.914 -0.013 0.000 2.415 158 V HA -0.005 4.326 4.120 -0.018 -0.223 0.267 158 V C -0.845 175.241 176.094 -0.013 0.000 1.042 158 V CA 0.951 63.237 62.300 -0.023 0.000 1.000 158 V CB -1.166 30.626 31.823 -0.051 0.000 1.015 158 V HN 0.202 8.383 8.190 -0.016 0.000 0.478 159 L N 7.306 128.529 121.223 -0.000 0.000 2.347 159 L HA 0.281 4.639 4.340 0.030 0.000 0.268 159 L C 0.586 177.483 176.870 0.045 0.000 1.019 159 L CA -1.600 53.255 54.840 0.025 0.000 0.806 159 L CB 1.879 43.957 42.059 0.031 0.000 1.339 159 L HN 0.181 8.790 8.230 -0.001 -0.380 0.463 160 K N 0.492 120.958 120.400 0.110 0.000 2.044 160 K HA -0.403 4.144 4.320 0.380 0.000 0.210 160 K C 1.874 178.581 176.600 0.177 0.000 1.049 160 K CA 3.810 60.239 56.287 0.237 0.000 0.927 160 K CB -0.239 32.390 32.500 0.215 0.000 0.713 160 K HN 0.411 8.718 8.250 0.096 0.000 0.443 161 E N -4.288 115.975 120.200 0.104 0.000 2.160 161 E HA -0.304 4.105 4.350 0.099 0.000 0.195 161 E C 2.103 178.728 176.600 0.041 0.000 0.991 161 E CA 3.403 59.849 56.400 0.076 0.000 0.810 161 E CB -0.664 29.068 29.700 0.053 0.000 0.742 161 E HN 0.410 8.823 8.360 0.088 0.000 0.466 162 D N -0.520 119.889 120.400 0.016 0.000 2.144 162 D HA -0.176 4.476 4.640 0.021 0.000 0.200 162 D C 2.214 178.491 176.300 -0.039 0.000 0.978 162 D CA 2.864 56.863 54.000 -0.001 0.000 0.833 162 D CB -0.306 40.487 40.800 -0.012 0.000 0.961 162 D HN -0.421 7.828 8.370 0.022 0.134 0.470 163 I N 0.333 120.803 120.570 -0.166 0.000 2.163 163 I HA -0.487 3.488 4.170 -0.326 0.000 0.240 163 I C 1.873 177.855 176.117 -0.226 0.000 1.081 163 I CA 3.561 64.617 61.300 -0.407 0.000 1.353 163 I CB -0.921 36.354 38.000 -1.208 0.000 1.054 163 I HN -0.191 7.827 8.210 -0.135 0.111 0.407 164 D N -0.294 120.052 120.400 -0.089 0.000 2.149 164 D HA -0.293 4.406 4.640 0.099 0.000 0.198 164 D C 2.367 178.702 176.300 0.059 0.000 0.990 164 D CA 3.547 57.588 54.000 0.068 0.000 0.839 164 D CB -0.209 40.677 40.800 0.143 0.000 0.948 164 D HN -0.358 7.981 8.370 -0.051 0.000 0.460 165 A N -0.677 122.173 122.820 0.050 0.000 1.902 165 A HA -0.229 4.109 4.320 0.030 0.000 0.217 165 A C 1.243 178.858 177.584 0.053 0.000 1.181 165 A CA 2.805 54.868 52.037 0.044 0.000 0.623 165 A CB -0.654 18.370 19.000 0.040 0.000 0.818 165 A HN -0.357 7.806 8.150 0.038 0.011 0.443 166 F N -1.314 118.596 119.950 -0.066 0.000 2.069 166 F HA -0.368 4.130 4.527 -0.048 0.000 0.298 166 F C 1.492 177.262 175.800 -0.050 0.000 1.113 166 F CA 3.122 61.083 58.000 -0.064 0.000 1.214 166 F CB 0.224 39.168 39.000 -0.093 0.000 0.978 166 F HN -0.702 7.625 8.300 0.182 0.082 0.474 167 L N -3.679 117.661 121.223 0.196 0.000 2.156 167 L HA -0.225 4.165 4.340 0.084 0.000 0.208 167 L C 0.595 177.466 176.870 0.001 0.000 1.095 167 L CA 1.263 56.164 54.840 0.102 0.000 0.770 167 L CB 0.160 42.303 42.059 0.140 0.000 0.914 167 L HN -0.537 7.837 8.230 0.239 0.000 0.439 168 A N -1.112 121.711 122.820 0.005 0.000 2.240 168 A HA 0.054 4.372 4.320 -0.003 0.000 0.292 168 A C -0.734 176.822 177.584 -0.046 0.000 1.121 168 A CA 0.201 52.234 52.037 -0.008 0.000 0.851 168 A CB 1.027 20.037 19.000 0.016 0.000 1.167 168 A HN -0.115 7.843 8.150 0.031 0.211 0.503 169 G N -3.060 105.719 108.800 -0.034 0.000 3.220 169 G HA2 -0.124 3.795 3.960 -0.068 0.000 0.636 169 G HA3 -0.124 3.816 3.960 -0.033 0.000 0.636 169 G C -1.184 173.691 174.900 -0.041 0.000 1.226 169 G CA -0.827 44.246 45.100 -0.045 0.000 1.177 169 G HN -0.089 8.190 8.290 -0.018 0.000 0.527 170 G N 1.564 110.348 108.800 -0.028 0.000 2.742 170 G HA2 -0.184 3.759 3.960 -0.028 0.000 0.686 170 G HA3 -0.184 3.762 3.960 -0.022 0.000 0.686 170 G C -0.308 174.583 174.900 -0.015 0.000 1.220 170 G CA -0.630 44.455 45.100 -0.024 0.000 0.783 170 G HN 0.009 8.286 8.290 -0.022 0.000 0.646 171 A N 0.000 122.813 122.820 -0.012 0.000 2.254 171 A HA 0.000 4.213 4.320 -0.179 0.000 0.244 171 A CA 0.000 nan 52.037 nan 0.000 0.836 171 A CB 0.000 18.892 19.000 -0.179 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486