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 1fzf_1_D DATA FIRST_RESID 135 DATA SEQUENCE LLQKNVRAQL VDMKRLEVDI DIKIRSCRGS CSRALAREVD LKDYEDQQKQ DATA SEQUENCE LEQV 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.870 176.870 0.001 0.000 1.165 135 L CA 0.000 54.840 54.840 0.001 0.000 0.813 135 L CB 0.000 42.059 42.059 0.000 0.000 0.961 136 L N 1.614 122.837 121.223 0.000 0.000 2.270 136 L HA -0.025 4.315 4.340 0.000 0.000 0.210 136 L C 2.380 179.249 176.870 -0.000 0.000 1.104 136 L CA 1.728 56.568 54.840 -0.000 0.000 0.804 136 L CB -0.506 41.552 42.059 -0.001 0.000 0.937 136 L HN 0.845 nan 8.230 nan 0.000 0.450 137 Q N -0.552 119.248 119.800 -0.001 0.000 2.368 137 Q HA -0.271 4.069 4.340 0.000 0.000 0.210 137 Q C 1.850 177.851 176.000 0.001 0.000 0.982 137 Q CA 1.599 57.402 55.803 -0.001 0.000 0.884 137 Q CB -0.305 28.432 28.738 -0.001 0.000 0.933 137 Q HN 0.382 nan 8.270 nan 0.000 0.460 138 K N 0.461 120.862 120.400 0.002 0.000 2.137 138 K HA -0.038 4.282 4.320 0.000 0.000 0.202 138 K C 1.313 177.916 176.600 0.005 0.000 1.052 138 K CA 0.943 57.233 56.287 0.004 0.000 0.961 138 K CB 0.230 32.732 32.500 0.004 0.000 0.741 138 K HN 0.201 nan 8.250 nan 0.000 0.452 139 N N 0.709 119.411 118.700 0.004 0.000 2.331 139 N HA -0.119 4.621 4.740 0.000 0.000 0.180 139 N C 1.745 177.258 175.510 0.005 0.000 1.019 139 N CA 1.335 54.388 53.050 0.005 0.000 0.881 139 N CB 0.010 38.499 38.487 0.003 0.000 0.972 139 N HN 0.211 nan 8.380 nan 0.000 0.435 140 V N -0.771 119.145 119.914 0.003 0.000 2.591 140 V HA 0.059 4.179 4.120 0.000 0.000 0.249 140 V C 2.328 178.427 176.094 0.008 0.000 1.053 140 V CA 0.966 63.267 62.300 0.002 0.000 1.068 140 V CB -0.510 31.310 31.823 -0.004 0.000 0.689 140 V HN 0.063 nan 8.190 nan 0.000 0.462 141 R N 1.055 121.561 120.500 0.009 0.000 2.091 141 R HA -0.117 4.223 4.340 0.000 0.000 0.238 141 R C 2.284 178.597 176.300 0.021 0.000 1.136 141 R CA 1.894 58.003 56.100 0.015 0.000 0.959 141 R CB -0.615 29.692 30.300 0.012 0.000 0.856 141 R HN 0.591 nan 8.270 nan 0.000 0.437 142 A N 0.530 123.360 122.820 0.017 0.000 1.898 142 A HA -0.237 4.083 4.320 0.000 0.000 0.216 142 A C 2.068 179.667 177.584 0.025 0.000 1.181 142 A CA 1.523 53.572 52.037 0.019 0.000 0.620 142 A CB -0.611 18.398 19.000 0.014 0.000 0.819 142 A HN 0.526 nan 8.150 nan 0.000 0.442 143 Q N -0.036 119.777 119.800 0.022 0.000 2.077 143 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 143 Q C 1.883 177.911 176.000 0.046 0.000 0.989 143 Q CA 1.941 57.759 55.803 0.026 0.000 0.853 143 Q CB -0.439 28.307 28.738 0.014 0.000 0.907 143 Q HN 0.660 nan 8.270 nan 0.000 0.418 144 L N -0.677 120.576 121.223 0.050 0.000 2.012 144 L HA -0.207 4.133 4.340 0.000 0.000 0.210 144 L C 2.357 179.307 176.870 0.133 0.000 1.073 144 L CA 1.137 56.034 54.840 0.095 0.000 0.748 144 L CB -0.634 41.471 42.059 0.077 0.000 0.891 144 L HN 0.190 nan 8.230 nan 0.000 0.431 145 V N -0.003 119.959 119.914 0.080 0.000 2.233 145 V HA -0.314 3.806 4.120 0.000 0.000 0.247 145 V C 2.124 178.248 176.094 0.051 0.000 1.050 145 V CA 2.124 64.459 62.300 0.058 0.000 1.010 145 V CB -0.628 31.216 31.823 0.035 0.000 0.637 145 V HN 0.468 nan 8.190 nan 0.000 0.444 146 D N -0.717 119.710 120.400 0.044 0.000 2.228 146 D HA -0.222 4.418 4.640 0.000 0.000 0.203 146 D C 1.907 178.238 176.300 0.051 0.000 0.988 146 D CA 1.466 55.487 54.000 0.036 0.000 0.864 146 D CB -0.189 40.629 40.800 0.030 0.000 0.928 146 D HN 0.380 nan 8.370 nan 0.000 0.469 147 M N 0.581 120.236 119.600 0.092 0.000 2.191 147 M HA -0.027 4.453 4.480 0.000 0.000 0.262 147 M C 1.943 178.337 176.300 0.156 0.000 1.083 147 M CA 1.358 56.748 55.300 0.150 0.000 1.154 147 M CB -0.081 32.644 32.600 0.208 0.000 1.344 147 M HN -0.251 nan 8.290 nan 0.000 0.431 148 K N -0.450 120.036 120.400 0.144 0.000 2.009 148 K HA -0.200 4.120 4.320 0.000 0.000 0.210 148 K C 2.089 178.587 176.600 -0.170 0.000 1.049 148 K CA 1.815 57.987 56.287 -0.191 0.000 0.929 148 K CB -0.128 32.299 32.500 -0.122 0.000 0.714 148 K HN 0.287 nan 8.250 nan 0.000 0.440 149 R N 0.239 120.699 120.500 -0.066 0.000 2.105 149 R HA -0.154 4.186 4.340 0.000 0.000 0.239 149 R C 2.369 178.643 176.300 -0.043 0.000 1.135 149 R CA 1.223 57.291 56.100 -0.053 0.000 0.967 149 R CB -0.354 29.932 30.300 -0.023 0.000 0.861 149 R HN 0.202 nan 8.270 nan 0.000 0.442 150 L N 1.265 122.476 121.223 -0.019 0.000 2.027 150 L HA -0.141 4.199 4.340 0.000 0.000 0.206 150 L C 2.223 179.083 176.870 -0.016 0.000 1.074 150 L CA 1.831 56.668 54.840 -0.005 0.000 0.745 150 L CB -0.481 41.591 42.059 0.022 0.000 0.898 150 L HN 0.119 nan 8.230 nan 0.000 0.433 151 E N -1.046 119.136 120.200 -0.031 0.000 2.085 151 E HA -0.209 4.141 4.350 0.000 0.000 0.194 151 E C 2.044 178.605 176.600 -0.065 0.000 0.994 151 E CA 1.886 58.262 56.400 -0.040 0.000 0.801 151 E CB -0.051 29.601 29.700 -0.080 0.000 0.743 151 E HN 0.378 nan 8.360 nan 0.000 0.453 152 V N 1.174 121.028 119.914 -0.100 0.000 2.295 152 V HA -0.267 3.853 4.120 0.000 0.000 0.246 152 V C 2.165 178.231 176.094 -0.047 0.000 1.049 152 V CA 2.198 64.449 62.300 -0.082 0.000 1.024 152 V CB -0.741 31.027 31.823 -0.093 0.000 0.648 152 V HN 0.399 nan 8.190 nan 0.000 0.447 153 D N 0.091 120.468 120.400 -0.038 0.000 2.116 153 D HA -0.197 4.443 4.640 0.000 0.000 0.193 153 D C 1.951 178.240 176.300 -0.017 0.000 0.998 153 D CA 1.788 55.775 54.000 -0.023 0.000 0.836 153 D CB -0.190 40.600 40.800 -0.016 0.000 0.951 153 D HN 0.446 nan 8.370 nan 0.000 0.449 154 I N 0.057 120.618 120.570 -0.015 0.000 2.142 154 I HA -0.231 3.939 4.170 0.000 0.000 0.240 154 I C 2.153 178.263 176.117 -0.010 0.000 1.078 154 I CA 1.577 62.872 61.300 -0.008 0.000 1.343 154 I CB -0.462 37.537 38.000 -0.001 0.000 1.046 154 I HN 0.102 nan 8.210 nan 0.000 0.405 155 D N 1.286 121.676 120.400 -0.017 0.000 2.149 155 D HA -0.228 4.412 4.640 0.000 0.000 0.194 155 D C 2.093 178.384 176.300 -0.015 0.000 1.001 155 D CA 1.703 55.692 54.000 -0.017 0.000 0.849 155 D CB -0.037 40.746 40.800 -0.029 0.000 0.939 155 D HN 0.331 nan 8.370 nan 0.000 0.449 156 I N -0.249 120.310 120.570 -0.018 0.000 2.193 156 I HA -0.179 3.991 4.170 0.000 0.000 0.240 156 I C 2.343 178.454 176.117 -0.010 0.000 1.084 156 I CA 0.718 62.009 61.300 -0.015 0.000 1.365 156 I CB -0.208 37.782 38.000 -0.017 0.000 1.064 156 I HN -0.016 nan 8.210 nan 0.000 0.410 157 K N 0.798 121.192 120.400 -0.009 0.000 2.147 157 K HA -0.096 4.224 4.320 0.000 0.000 0.205 157 K C 1.993 178.590 176.600 -0.005 0.000 1.049 157 K CA 1.373 57.656 56.287 -0.006 0.000 0.936 157 K CB -0.347 32.150 32.500 -0.005 0.000 0.722 157 K HN 0.397 nan 8.250 nan 0.000 0.446 158 I N 0.304 120.871 120.570 -0.004 0.000 2.202 158 I HA -0.241 3.929 4.170 0.000 0.000 0.242 158 I C 2.713 178.828 176.117 -0.003 0.000 1.091 158 I CA 0.950 62.249 61.300 -0.003 0.000 1.368 158 I CB -0.246 37.753 38.000 -0.002 0.000 1.058 158 I HN 0.163 nan 8.210 nan 0.000 0.410 159 R N 1.051 121.548 120.500 -0.005 0.000 2.127 159 R HA -0.176 4.164 4.340 0.000 0.000 0.238 159 R C 2.367 178.664 176.300 -0.004 0.000 1.134 159 R CA 1.786 57.883 56.100 -0.005 0.000 0.975 159 R CB -0.138 30.158 30.300 -0.006 0.000 0.865 159 R HN 0.436 nan 8.270 nan 0.000 0.447 160 S N -1.307 114.390 115.700 -0.005 0.000 2.595 160 S HA -0.086 4.384 4.470 0.000 0.000 0.235 160 S C 1.713 176.312 174.600 -0.003 0.000 0.974 160 S CA 0.765 58.963 58.200 -0.004 0.000 0.942 160 S CB -0.313 62.884 63.200 -0.004 0.000 0.766 160 S HN 0.424 nan 8.310 nan 0.000 0.536 161 C N 0.781 120.080 119.300 -0.002 0.000 2.634 161 C HA 0.352 4.812 4.460 0.000 0.000 0.268 161 C C 2.664 177.654 174.990 -0.001 0.000 1.322 161 C CA -0.139 58.878 59.018 -0.002 0.000 1.737 161 C CB -1.280 26.460 27.740 -0.001 0.000 1.976 161 C HN 0.692 nan 8.230 nan 0.000 0.547 162 R N 1.344 121.843 120.500 -0.002 0.000 2.117 162 R HA -0.132 4.208 4.340 0.000 0.000 0.243 162 R C 1.918 178.217 176.300 -0.001 0.000 1.143 162 R CA 1.817 57.916 56.100 -0.001 0.000 0.968 162 R CB -0.448 29.851 30.300 -0.002 0.000 0.863 162 R HN 0.557 nan 8.270 nan 0.000 0.444 163 G N -1.998 106.801 108.800 -0.002 0.000 3.181 163 G HA2 0.029 3.989 3.960 0.000 0.000 0.219 163 G HA3 0.029 3.989 3.960 0.000 0.000 0.219 163 G C 0.484 175.383 174.900 -0.001 0.000 1.182 163 G CA 0.075 45.174 45.100 -0.002 0.000 0.791 163 G HN 0.269 nan 8.290 nan 0.000 0.537 164 S N -1.411 114.289 115.700 -0.001 0.000 3.019 164 S HA 0.124 4.594 4.470 0.000 0.000 0.258 164 S C 0.784 175.384 174.600 -0.001 0.000 1.082 164 S CA -0.077 58.122 58.200 -0.001 0.000 0.836 164 S CB 0.415 63.615 63.200 -0.001 0.000 0.834 164 S HN 0.348 nan 8.310 nan 0.000 0.457 165 C N 2.791 122.091 119.300 -0.000 0.000 2.335 165 C HA 0.507 4.967 4.460 0.000 0.000 0.363 165 C C 2.408 177.398 174.990 -0.000 0.000 1.198 165 C CA -0.189 58.829 59.018 -0.000 0.000 2.279 165 C CB 1.035 28.775 27.740 0.000 0.000 2.334 165 C HN 0.678 nan 8.230 nan 0.000 0.559 166 S N 0.721 116.421 115.700 0.000 0.000 2.413 166 S HA -0.211 4.259 4.470 0.000 0.000 0.237 166 S C 0.490 175.090 174.600 0.000 0.000 1.044 166 S CA 1.649 59.849 58.200 0.000 0.000 1.024 166 S CB -0.388 62.813 63.200 0.000 0.000 0.829 166 S HN 0.949 nan 8.310 nan 0.000 0.475 167 R N -1.015 119.485 120.500 0.000 0.000 2.765 167 R HA 0.681 5.021 4.340 0.000 0.000 0.277 167 R C -1.992 174.308 176.300 0.000 0.000 1.028 167 R CA -0.541 55.559 56.100 0.000 0.000 0.860 167 R CB 0.571 30.872 30.300 0.000 0.000 1.270 167 R HN 0.251 nan 8.270 nan 0.000 0.484 168 A N 1.820 124.640 122.820 0.000 0.000 2.343 168 A HA 0.585 4.905 4.320 0.000 0.000 0.316 168 A C -0.872 176.712 177.584 0.001 0.000 1.104 168 A CA -0.830 51.207 52.037 0.000 0.000 0.768 168 A CB 1.331 20.331 19.000 -0.001 0.000 1.213 168 A HN 0.720 nan 8.150 nan 0.000 0.456 169 L N 2.633 123.857 121.223 0.001 0.000 2.540 169 L HA 0.394 4.734 4.340 0.000 0.000 0.276 169 L C 0.655 177.526 176.870 0.002 0.000 1.212 169 L CA 0.707 55.548 54.840 0.002 0.000 0.893 169 L CB 0.323 42.384 42.059 0.003 0.000 1.138 169 L HN 0.842 nan 8.230 nan 0.000 0.491 170 A N 7.060 129.882 122.820 0.002 0.000 2.328 170 A HA 0.751 5.071 4.320 0.000 0.000 0.284 170 A C -0.250 177.336 177.584 0.003 0.000 1.160 170 A CA -0.426 51.612 52.037 0.002 0.000 0.818 170 A CB 0.189 19.191 19.000 0.002 0.000 1.087 170 A HN 0.872 nan 8.150 nan 0.000 0.504 171 R N 1.318 121.819 120.500 0.003 0.000 2.604 171 R HA 0.590 4.930 4.340 0.000 0.000 0.261 171 R C -1.572 174.730 176.300 0.004 0.000 1.080 171 R CA -0.804 55.299 56.100 0.005 0.000 0.917 171 R CB 1.091 31.395 30.300 0.007 0.000 1.252 171 R HN 0.468 nan 8.270 nan 0.000 0.456 172 E N 1.793 121.997 120.200 0.007 0.000 2.179 172 E HA 0.320 4.670 4.350 0.000 0.000 0.275 172 E C -1.141 175.465 176.600 0.010 0.000 0.945 172 E CA -0.900 55.504 56.400 0.006 0.000 0.792 172 E CB 2.142 31.847 29.700 0.008 0.000 1.125 172 E HN 0.454 nan 8.360 nan 0.000 0.397 173 V N 4.481 124.395 119.914 0.001 0.000 2.408 173 V HA 0.085 4.205 4.120 0.000 0.000 0.267 173 V C -0.099 176.005 176.094 0.017 0.000 1.047 173 V CA -0.273 62.026 62.300 -0.002 0.000 0.937 173 V CB 1.111 32.908 31.823 -0.042 0.000 0.999 173 V HN 0.666 nan 8.190 nan 0.000 0.472 174 D N 4.791 125.227 120.400 0.060 0.000 2.619 174 D HA 0.135 4.775 4.640 0.000 0.000 0.224 174 D C 1.280 177.674 176.300 0.156 0.000 1.133 174 D CA -0.205 53.848 54.000 0.089 0.000 1.017 174 D CB 0.336 41.192 40.800 0.093 0.000 1.077 174 D HN 0.572 nan 8.370 nan 0.000 0.503 175 L N -0.127 121.138 121.223 0.069 0.000 2.376 175 L HA 0.133 4.473 4.340 0.000 0.000 0.219 175 L C 1.882 178.836 176.870 0.140 0.000 1.133 175 L CA 0.496 55.360 54.840 0.040 0.000 0.816 175 L CB -0.222 41.793 42.059 -0.073 0.000 0.933 175 L HN -0.007 nan 8.230 nan 0.000 0.449 176 K N 1.397 121.862 120.400 0.107 0.000 2.103 176 K HA -0.189 4.131 4.320 0.000 0.000 0.204 176 K C 1.658 178.320 176.600 0.103 0.000 1.052 176 K CA 1.788 58.126 56.287 0.085 0.000 0.945 176 K CB -0.416 32.114 32.500 0.051 0.000 0.722 176 K HN 0.434 nan 8.250 nan 0.000 0.443 177 D N -1.250 119.221 120.400 0.119 0.000 2.158 177 D HA -0.198 4.442 4.640 0.000 0.000 0.197 177 D C 1.373 177.696 176.300 0.038 0.000 0.995 177 D CA 1.322 55.359 54.000 0.062 0.000 0.846 177 D CB -0.025 40.806 40.800 0.052 0.000 0.941 177 D HN 0.284 nan 8.370 nan 0.000 0.456 178 Y N 0.928 121.228 120.300 -0.000 0.000 2.153 178 Y HA -0.027 4.523 4.550 -0.000 0.000 0.289 178 Y C 2.461 178.361 175.900 -0.000 0.000 1.127 178 Y CA 1.302 59.402 58.100 -0.000 0.000 1.131 178 Y CB -0.363 38.096 38.460 -0.000 0.000 0.995 178 Y HN 0.029 nan 8.280 nan 0.000 0.505 179 E N 0.020 120.325 120.200 0.175 0.000 2.049 179 E HA -0.251 4.099 4.350 0.000 0.000 0.198 179 E C 1.703 178.335 176.600 0.053 0.000 1.007 179 E CA 1.661 58.117 56.400 0.092 0.000 0.809 179 E CB -0.243 29.497 29.700 0.067 0.000 0.749 179 E HN 0.434 nan 8.360 nan 0.000 0.450 180 D N 0.417 120.841 120.400 0.041 0.000 2.149 180 D HA -0.154 4.486 4.640 0.000 0.000 0.198 180 D C 1.909 178.212 176.300 0.005 0.000 0.990 180 D CA 1.034 55.045 54.000 0.018 0.000 0.839 180 D CB -0.164 40.644 40.800 0.012 0.000 0.948 180 D HN 0.194 nan 8.370 nan 0.000 0.460 181 Q N -0.285 119.511 119.800 -0.008 0.000 2.230 181 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 181 Q C 2.077 178.067 176.000 -0.016 0.000 0.963 181 Q CA 0.788 56.572 55.803 -0.033 0.000 0.866 181 Q CB 0.019 28.702 28.738 -0.091 0.000 0.931 181 Q HN 0.556 nan 8.270 nan 0.000 0.452 182 Q N -0.222 119.584 119.800 0.011 0.000 2.398 182 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 182 Q C 1.243 177.253 176.000 0.016 0.000 0.932 182 Q CA 0.567 56.383 55.803 0.021 0.000 0.916 182 Q CB 0.087 28.855 28.738 0.050 0.000 1.024 182 Q HN 0.131 nan 8.270 nan 0.000 0.504 183 K N 1.010 121.419 120.400 0.015 0.000 2.186 183 K HA -0.079 4.241 4.320 0.000 0.000 0.202 183 K C 2.025 178.628 176.600 0.005 0.000 1.052 183 K CA 1.024 57.318 56.287 0.011 0.000 0.965 183 K CB 0.102 32.610 32.500 0.013 0.000 0.746 183 K HN 0.209 nan 8.250 nan 0.000 0.457 184 Q N 0.737 120.538 119.800 0.001 0.000 2.369 184 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 184 Q C 1.802 177.800 176.000 -0.003 0.000 0.963 184 Q CA 0.617 56.419 55.803 -0.003 0.000 0.894 184 Q CB 0.216 28.950 28.738 -0.008 0.000 0.965 184 Q HN 0.184 nan 8.270 nan 0.000 0.475 185 L N 0.430 121.652 121.223 -0.002 0.000 2.168 185 L HA -0.011 4.329 4.340 0.000 0.000 0.203 185 L C 2.105 178.976 176.870 0.002 0.000 1.078 185 L CA 1.690 56.529 54.840 -0.001 0.000 0.780 185 L CB -0.403 41.656 42.059 -0.001 0.000 0.939 185 L HN 0.214 nan 8.230 nan 0.000 0.451 186 E N -0.502 119.700 120.200 0.004 0.000 2.114 186 E HA -0.341 4.009 4.350 0.000 0.000 0.199 186 E C 1.980 178.582 176.600 0.003 0.000 1.008 186 E CA 1.928 58.331 56.400 0.005 0.000 0.810 186 E CB -0.146 29.558 29.700 0.007 0.000 0.739 186 E HN 0.685 nan 8.360 nan 0.000 0.456 187 Q N -0.070 119.731 119.800 0.002 0.000 2.197 187 Q HA -0.119 4.221 4.340 0.000 0.000 0.207 187 Q C 1.078 177.078 176.000 0.001 0.000 0.984 187 Q CA 1.035 56.839 55.803 0.001 0.000 0.869 187 Q CB 0.052 28.790 28.738 0.000 0.000 0.906 187 Q HN 0.160 nan 8.270 nan 0.000 0.426 188 V N 0.000 119.914 119.914 0.000 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 188 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556