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 1fzg_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 0.000 176.872 176.870 0.003 0.000 1.165 135 L CA 0.000 54.842 54.840 0.003 0.000 0.813 135 L CB 0.000 42.061 42.059 0.003 0.000 0.961 136 L N 2.465 123.690 121.223 0.003 0.000 2.171 136 L HA -0.282 4.058 4.340 0.000 0.000 0.216 136 L C 2.677 179.549 176.870 0.003 0.000 1.084 136 L CA 2.956 57.798 54.840 0.003 0.000 0.771 136 L CB -0.478 41.582 42.059 0.002 0.000 0.890 136 L HN 0.667 nan 8.230 nan 0.000 0.437 137 Q N -0.445 119.357 119.800 0.003 0.000 2.079 137 Q HA -0.281 4.059 4.340 0.000 0.000 0.200 137 Q C 2.005 178.008 176.000 0.006 0.000 0.974 137 Q CA 1.505 57.311 55.803 0.004 0.000 0.840 137 Q CB -0.413 28.327 28.738 0.003 0.000 0.898 137 Q HN 0.375 nan 8.270 nan 0.000 0.430 138 K N 1.347 121.751 120.400 0.006 0.000 1.998 138 K HA -0.267 4.053 4.320 0.000 0.000 0.228 138 K C 1.921 178.526 176.600 0.009 0.000 1.053 138 K CA 2.307 58.599 56.287 0.007 0.000 0.988 138 K CB -0.172 32.331 32.500 0.006 0.000 0.735 138 K HN 0.208 nan 8.250 nan 0.000 0.448 139 N N 0.265 118.969 118.700 0.008 0.000 2.007 139 N HA -0.199 4.541 4.740 0.000 0.000 0.197 139 N C 1.844 177.361 175.510 0.012 0.000 1.050 139 N CA 1.983 55.038 53.050 0.010 0.000 0.856 139 N CB -1.117 37.375 38.487 0.008 0.000 1.050 139 N HN 0.378 nan 8.380 nan 0.000 0.423 140 V N 0.657 120.578 119.914 0.011 0.000 2.592 140 V HA -0.311 3.809 4.120 0.000 0.000 0.262 140 V C 2.371 178.477 176.094 0.019 0.000 1.108 140 V CA 2.263 64.571 62.300 0.014 0.000 1.121 140 V CB -0.670 31.158 31.823 0.008 0.000 0.689 140 V HN 0.248 nan 8.190 nan 0.000 0.479 141 R N 1.099 121.609 120.500 0.017 0.000 2.103 141 R HA -0.137 4.203 4.340 0.000 0.000 0.234 141 R C 2.372 178.687 176.300 0.025 0.000 1.132 141 R CA 2.518 58.630 56.100 0.019 0.000 0.925 141 R CB -1.057 29.252 30.300 0.014 0.000 0.842 141 R HN 0.595 nan 8.270 nan 0.000 0.430 142 A N 0.521 123.353 122.820 0.020 0.000 1.835 142 A HA -0.273 4.047 4.320 0.000 0.000 0.215 142 A C 2.191 179.790 177.584 0.025 0.000 1.199 142 A CA 1.757 53.805 52.037 0.019 0.000 0.615 142 A CB -1.103 17.905 19.000 0.014 0.000 0.838 142 A HN 0.700 nan 8.150 nan 0.000 0.444 143 Q N -0.444 119.372 119.800 0.025 0.000 2.248 143 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 143 Q C 1.918 177.949 176.000 0.052 0.000 0.984 143 Q CA 1.588 57.411 55.803 0.032 0.000 0.875 143 Q CB -0.328 28.426 28.738 0.027 0.000 0.910 143 Q HN 0.642 nan 8.270 nan 0.000 0.433 144 L N -0.073 121.183 121.223 0.054 0.000 2.012 144 L HA -0.196 4.144 4.340 0.000 0.000 0.210 144 L C 2.399 179.331 176.870 0.103 0.000 1.073 144 L CA 1.386 56.281 54.840 0.091 0.000 0.748 144 L CB -0.420 41.688 42.059 0.081 0.000 0.891 144 L HN 0.253 nan 8.230 nan 0.000 0.431 145 V N -0.135 119.815 119.914 0.059 0.000 2.295 145 V HA -0.326 3.794 4.120 0.000 0.000 0.246 145 V C 2.177 178.280 176.094 0.016 0.000 1.049 145 V CA 2.029 64.347 62.300 0.031 0.000 1.024 145 V CB -0.619 31.214 31.823 0.017 0.000 0.648 145 V HN 0.483 nan 8.190 nan 0.000 0.447 146 D N -0.606 119.808 120.400 0.023 0.000 2.158 146 D HA -0.230 4.410 4.640 0.000 0.000 0.197 146 D C 2.032 178.343 176.300 0.019 0.000 0.995 146 D CA 1.511 55.520 54.000 0.015 0.000 0.846 146 D CB -0.142 40.670 40.800 0.019 0.000 0.941 146 D HN 0.297 nan 8.370 nan 0.000 0.456 147 M N 0.692 120.323 119.600 0.052 0.000 2.200 147 M HA -0.054 4.426 4.480 0.000 0.000 0.265 147 M C 1.911 178.224 176.300 0.022 0.000 1.066 147 M CA 1.201 56.557 55.300 0.093 0.000 1.127 147 M CB -0.288 32.416 32.600 0.174 0.000 1.379 147 M HN -0.176 nan 8.290 nan 0.000 0.420 148 K N -0.787 119.567 120.400 -0.077 0.000 2.103 148 K HA -0.121 4.199 4.320 0.000 0.000 0.204 148 K C 2.078 178.518 176.600 -0.267 0.000 1.052 148 K CA 1.163 57.205 56.287 -0.408 0.000 0.945 148 K CB 0.094 32.426 32.500 -0.279 0.000 0.722 148 K HN 0.239 nan 8.250 nan 0.000 0.443 149 R N 0.257 120.680 120.500 -0.128 0.000 2.062 149 R HA -0.082 4.258 4.340 0.000 0.000 0.229 149 R C 2.372 178.627 176.300 -0.074 0.000 1.128 149 R CA 1.055 57.102 56.100 -0.089 0.000 0.960 149 R CB -0.423 29.847 30.300 -0.050 0.000 0.855 149 R HN 0.130 nan 8.270 nan 0.000 0.432 150 L N 1.692 122.884 121.223 -0.052 0.000 2.013 150 L HA -0.222 4.118 4.340 0.000 0.000 0.212 150 L C 2.123 178.969 176.870 -0.040 0.000 1.073 150 L CA 1.873 56.695 54.840 -0.031 0.000 0.753 150 L CB -0.455 41.601 42.059 -0.005 0.000 0.890 150 L HN 0.181 nan 8.230 nan 0.000 0.432 151 E N -1.234 118.924 120.200 -0.070 0.000 2.051 151 E HA -0.204 4.146 4.350 0.000 0.000 0.192 151 E C 2.130 178.687 176.600 -0.072 0.000 0.991 151 E CA 1.690 58.053 56.400 -0.061 0.000 0.799 151 E CB -0.054 29.591 29.700 -0.091 0.000 0.748 151 E HN 0.381 nan 8.360 nan 0.000 0.449 152 V N 1.208 121.056 119.914 -0.110 0.000 2.332 152 V HA -0.275 3.845 4.120 0.000 0.000 0.248 152 V C 2.029 178.093 176.094 -0.051 0.000 1.055 152 V CA 2.205 64.455 62.300 -0.083 0.000 1.038 152 V CB -0.584 31.182 31.823 -0.095 0.000 0.651 152 V HN 0.363 nan 8.190 nan 0.000 0.450 153 D N -0.019 120.355 120.400 -0.044 0.000 2.097 153 D HA -0.157 4.483 4.640 0.000 0.000 0.195 153 D C 1.983 178.271 176.300 -0.021 0.000 0.989 153 D CA 1.452 55.435 54.000 -0.028 0.000 0.827 153 D CB -0.176 40.610 40.800 -0.024 0.000 0.966 153 D HN 0.422 nan 8.370 nan 0.000 0.456 154 I N 0.103 120.662 120.570 -0.019 0.000 2.286 154 I HA -0.221 3.949 4.170 0.000 0.000 0.248 154 I C 1.918 178.030 176.117 -0.010 0.000 1.115 154 I CA 1.269 62.563 61.300 -0.010 0.000 1.392 154 I CB -0.226 37.772 38.000 -0.004 0.000 1.065 154 I HN 0.096 nan 8.210 nan 0.000 0.418 155 D N 1.136 121.527 120.400 -0.015 0.000 2.097 155 D HA -0.153 4.487 4.640 0.000 0.000 0.197 155 D C 2.131 178.424 176.300 -0.012 0.000 0.984 155 D CA 1.332 55.325 54.000 -0.012 0.000 0.826 155 D CB 0.014 40.804 40.800 -0.016 0.000 0.973 155 D HN 0.245 nan 8.370 nan 0.000 0.460 156 I N 0.369 120.930 120.570 -0.015 0.000 2.179 156 I HA -0.250 3.920 4.170 0.000 0.000 0.242 156 I C 2.328 178.439 176.117 -0.009 0.000 1.088 156 I CA 1.137 62.429 61.300 -0.013 0.000 1.357 156 I CB -0.176 37.815 38.000 -0.015 0.000 1.051 156 I HN 0.008 nan 8.210 nan 0.000 0.409 157 K N 0.533 120.928 120.400 -0.009 0.000 2.097 157 K HA -0.081 4.239 4.320 0.000 0.000 0.205 157 K C 2.117 178.714 176.600 -0.004 0.000 1.050 157 K CA 1.324 57.607 56.287 -0.006 0.000 0.938 157 K CB -0.163 32.334 32.500 -0.006 0.000 0.718 157 K HN 0.342 nan 8.250 nan 0.000 0.442 158 I N 0.815 121.382 120.570 -0.004 0.000 2.353 158 I HA -0.212 3.958 4.170 0.000 0.000 0.248 158 I C 2.687 178.803 176.117 -0.002 0.000 1.119 158 I CA 0.871 62.170 61.300 -0.002 0.000 1.417 158 I CB -0.129 37.871 38.000 -0.000 0.000 1.078 158 I HN 0.133 nan 8.210 nan 0.000 0.421 159 R N 0.989 121.487 120.500 -0.003 0.000 2.148 159 R HA -0.122 4.218 4.340 0.000 0.000 0.223 159 R C 2.253 178.551 176.300 -0.003 0.000 1.088 159 R CA 1.483 57.581 56.100 -0.003 0.000 0.985 159 R CB -0.064 30.233 30.300 -0.004 0.000 0.880 159 R HN 0.380 nan 8.270 nan 0.000 0.451 160 S N -1.226 114.472 115.700 -0.004 0.000 2.603 160 S HA -0.058 4.412 4.470 0.000 0.000 0.229 160 S C 1.468 176.066 174.600 -0.002 0.000 0.972 160 S CA 0.444 58.642 58.200 -0.003 0.000 0.935 160 S CB -0.300 62.898 63.200 -0.004 0.000 0.769 160 S HN 0.403 nan 8.310 nan 0.000 0.536 161 C N 1.059 120.358 119.300 -0.002 0.000 2.697 161 C HA 0.379 4.839 4.460 0.000 0.000 0.267 161 C C 2.457 177.446 174.990 -0.001 0.000 1.278 161 C CA -0.401 58.617 59.018 -0.001 0.000 1.708 161 C CB -1.461 26.279 27.740 -0.001 0.000 1.860 161 C HN 0.689 nan 8.230 nan 0.000 0.589 162 R N 1.378 121.877 120.500 -0.001 0.000 2.189 162 R HA -0.054 4.286 4.340 0.000 0.000 0.223 162 R C 2.026 178.325 176.300 -0.001 0.000 1.092 162 R CA 1.439 57.539 56.100 -0.001 0.000 0.989 162 R CB -0.298 30.002 30.300 -0.001 0.000 0.876 162 R HN 0.548 nan 8.270 nan 0.000 0.457 163 G N -1.427 107.372 108.800 -0.001 0.000 2.813 163 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 163 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 163 G C 0.792 175.692 174.900 -0.001 0.000 1.150 163 G CA 0.451 45.550 45.100 -0.001 0.000 0.785 163 G HN 0.383 nan 8.290 nan 0.000 0.535 164 S N -1.162 114.537 115.700 -0.001 0.000 2.930 164 S HA 0.131 4.601 4.470 0.000 0.000 0.253 164 S C 0.849 175.449 174.600 -0.000 0.000 1.083 164 S CA -0.262 57.938 58.200 -0.001 0.000 0.836 164 S CB 0.329 63.528 63.200 -0.001 0.000 0.814 164 S HN 0.253 nan 8.310 nan 0.000 0.467 165 C N 3.607 122.907 119.300 -0.000 0.000 2.520 165 C HA 0.511 4.971 4.460 0.000 0.000 0.376 165 C C 2.486 177.476 174.990 0.000 0.000 1.268 165 C CA -0.007 59.011 59.018 0.000 0.000 2.414 165 C CB 0.858 28.598 27.740 0.000 0.000 2.521 165 C HN 0.701 nan 8.230 nan 0.000 0.618 166 S N 1.158 116.859 115.700 0.000 0.000 2.392 166 S HA -0.191 4.279 4.470 0.000 0.000 0.232 166 S C 0.550 175.150 174.600 0.001 0.000 1.041 166 S CA 1.410 59.611 58.200 0.000 0.000 1.026 166 S CB -0.328 62.872 63.200 0.001 0.000 0.845 166 S HN 0.927 nan 8.310 nan 0.000 0.465 167 R N -0.619 119.882 120.500 0.001 0.000 2.747 167 R HA 0.764 5.104 4.340 0.000 0.000 0.272 167 R C -1.830 174.471 176.300 0.001 0.000 1.032 167 R CA -0.726 55.375 56.100 0.001 0.000 0.896 167 R CB 0.913 31.214 30.300 0.001 0.000 1.253 167 R HN 0.151 nan 8.270 nan 0.000 0.461 168 A N 1.278 124.099 122.820 0.001 0.000 2.342 168 A HA 0.544 4.864 4.320 0.000 0.000 0.323 168 A C -0.860 176.725 177.584 0.002 0.000 1.125 168 A CA -0.809 51.228 52.037 0.001 0.000 0.785 168 A CB 1.298 20.298 19.000 0.000 0.000 1.221 168 A HN 0.622 nan 8.150 nan 0.000 0.463 169 L N 2.422 123.647 121.223 0.002 0.000 2.559 169 L HA 0.371 4.711 4.340 0.000 0.000 0.274 169 L C 0.806 177.679 176.870 0.003 0.000 1.205 169 L CA 0.672 55.514 54.840 0.003 0.000 0.907 169 L CB 0.214 42.276 42.059 0.004 0.000 1.153 169 L HN 0.823 nan 8.230 nan 0.000 0.490 170 A N 7.428 130.250 122.820 0.004 0.000 2.409 170 A HA 0.649 4.969 4.320 0.000 0.000 0.262 170 A C 0.028 177.615 177.584 0.006 0.000 1.113 170 A CA -0.261 51.778 52.037 0.004 0.000 0.790 170 A CB 0.049 19.051 19.000 0.004 0.000 1.046 170 A HN 0.856 nan 8.150 nan 0.000 0.496 171 R N 1.041 121.545 120.500 0.006 0.000 2.664 171 R HA 0.666 5.006 4.340 0.000 0.000 0.266 171 R C -1.744 174.562 176.300 0.009 0.000 1.046 171 R CA -0.804 55.302 56.100 0.009 0.000 0.885 171 R CB 1.139 31.446 30.300 0.011 0.000 1.254 171 R HN 0.490 nan 8.270 nan 0.000 0.465 172 E N 1.321 121.529 120.200 0.013 0.000 2.248 172 E HA 0.361 4.711 4.350 0.000 0.000 0.267 172 E C -1.365 175.248 176.600 0.022 0.000 0.877 172 E CA -0.892 55.517 56.400 0.014 0.000 0.759 172 E CB 2.410 32.119 29.700 0.014 0.000 1.182 172 E HN 0.473 nan 8.360 nan 0.000 0.418 173 V N 3.717 123.642 119.914 0.018 0.000 2.488 173 V HA 0.215 4.335 4.120 0.000 0.000 0.277 173 V C -0.181 175.941 176.094 0.047 0.000 1.046 173 V CA -0.411 61.905 62.300 0.027 0.000 0.986 173 V CB 1.178 32.997 31.823 -0.006 0.000 0.989 173 V HN 0.688 nan 8.190 nan 0.000 0.475 174 D N 4.434 124.887 120.400 0.089 0.000 2.473 174 D HA 0.333 4.973 4.640 0.000 0.000 0.226 174 D C 0.999 177.413 176.300 0.190 0.000 1.089 174 D CA -0.497 53.563 54.000 0.101 0.000 0.883 174 D CB 0.849 41.698 40.800 0.081 0.000 1.029 174 D HN 0.372 nan 8.370 nan 0.000 0.517 175 L N 2.278 123.584 121.223 0.138 0.000 2.049 175 L HA 0.092 4.432 4.340 0.000 0.000 0.203 175 L C 2.168 179.172 176.870 0.223 0.000 1.074 175 L CA 0.448 55.391 54.840 0.171 0.000 0.749 175 L CB -1.158 40.924 42.059 0.039 0.000 0.907 175 L HN 0.264 nan 8.230 nan 0.000 0.439 176 K N 1.324 121.794 120.400 0.118 0.000 2.117 176 K HA -0.320 4.000 4.320 0.000 0.000 0.215 176 K C 1.826 178.475 176.600 0.081 0.000 1.053 176 K CA 2.327 58.664 56.287 0.083 0.000 0.935 176 K CB -0.668 31.861 32.500 0.048 0.000 0.719 176 K HN 0.464 nan 8.250 nan 0.000 0.460 177 D N -1.139 119.305 120.400 0.072 0.000 2.203 177 D HA -0.218 4.422 4.640 0.000 0.000 0.199 177 D C 1.552 177.805 176.300 -0.078 0.000 0.997 177 D CA 1.500 55.489 54.000 -0.020 0.000 0.863 177 D CB -0.170 40.587 40.800 -0.071 0.000 0.928 177 D HN 0.471 nan 8.370 nan 0.000 0.458 178 Y N 0.514 120.814 120.300 -0.000 0.000 2.365 178 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 178 Y C 2.519 178.419 175.900 -0.000 0.000 1.119 178 Y CA 0.813 58.913 58.100 -0.000 0.000 1.203 178 Y CB 0.013 38.473 38.460 -0.000 0.000 1.026 178 Y HN 0.025 nan 8.280 nan 0.000 0.549 179 E N 0.284 120.580 120.200 0.159 0.000 2.006 179 E HA -0.198 4.152 4.350 0.000 0.000 0.192 179 E C 1.597 178.228 176.600 0.051 0.000 0.993 179 E CA 1.454 57.908 56.400 0.089 0.000 0.808 179 E CB -0.155 29.585 29.700 0.066 0.000 0.764 179 E HN 0.364 nan 8.360 nan 0.000 0.449 180 D N 0.857 121.278 120.400 0.035 0.000 2.127 180 D HA -0.219 4.421 4.640 0.000 0.000 0.190 180 D C 1.803 178.104 176.300 0.002 0.000 1.000 180 D CA 1.211 55.218 54.000 0.012 0.000 0.839 180 D CB -0.401 40.400 40.800 0.001 0.000 0.955 180 D HN 0.134 nan 8.370 nan 0.000 0.446 181 Q N -0.459 119.333 119.800 -0.013 0.000 2.515 181 Q HA -0.176 4.164 4.340 0.000 0.000 0.215 181 Q C 1.533 177.530 176.000 -0.005 0.000 0.983 181 Q CA 0.972 56.755 55.803 -0.034 0.000 0.905 181 Q CB 0.040 28.716 28.738 -0.103 0.000 0.961 181 Q HN 0.580 nan 8.270 nan 0.000 0.503 182 Q N -2.261 117.552 119.800 0.021 0.000 2.280 182 Q HA 0.091 4.431 4.340 0.000 0.000 0.244 182 Q C 1.155 177.167 176.000 0.020 0.000 0.847 182 Q CA -0.138 55.682 55.803 0.029 0.000 0.945 182 Q CB 0.283 29.052 28.738 0.053 0.000 1.115 182 Q HN 0.001 nan 8.270 nan 0.000 0.513 183 K N 1.973 122.384 120.400 0.018 0.000 2.001 183 K HA -0.143 4.177 4.320 0.000 0.000 0.208 183 K C 1.885 178.489 176.600 0.007 0.000 1.048 183 K CA 1.447 57.741 56.287 0.012 0.000 0.932 183 K CB -0.180 32.327 32.500 0.012 0.000 0.715 183 K HN 0.133 nan 8.250 nan 0.000 0.437 184 Q N 0.260 120.062 119.800 0.003 0.000 2.585 184 Q HA -0.128 4.212 4.340 0.000 0.000 0.219 184 Q C 0.909 176.908 176.000 -0.001 0.000 0.984 184 Q CA 0.758 56.560 55.803 -0.002 0.000 0.915 184 Q CB 0.059 28.792 28.738 -0.008 0.000 0.967 184 Q HN 0.208 nan 8.270 nan 0.000 0.530 185 L N -0.877 120.348 121.223 0.003 0.000 2.858 185 L HA 0.191 4.531 4.340 0.000 0.000 0.251 185 L C 1.356 178.229 176.870 0.005 0.000 1.149 185 L CA 0.089 54.931 54.840 0.004 0.000 0.955 185 L CB 0.411 42.474 42.059 0.006 0.000 1.289 185 L HN 0.027 nan 8.230 nan 0.000 0.542 186 E N -0.558 119.646 120.200 0.006 0.000 2.034 186 E HA -0.109 4.241 4.350 0.000 0.000 0.192 186 E C 1.353 177.956 176.600 0.004 0.000 0.963 186 E CA 0.515 56.919 56.400 0.006 0.000 0.831 186 E CB -0.048 29.657 29.700 0.007 0.000 0.801 186 E HN 0.422 nan 8.360 nan 0.000 0.463 187 Q N 0.507 120.308 119.800 0.003 0.000 2.135 187 Q HA -0.234 4.106 4.340 0.000 0.000 0.218 187 Q C 1.400 177.401 176.000 0.002 0.000 1.058 187 Q CA 1.743 57.547 55.803 0.002 0.000 0.926 187 Q CB -0.643 28.095 28.738 0.001 0.000 1.065 187 Q HN 0.080 nan 8.270 nan 0.000 0.433 188 V N 0.000 119.915 119.914 0.001 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.301 62.300 0.001 0.000 1.235 188 V CB 0.000 31.823 31.823 0.000 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556