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 1w85_1_J DATA FIRST_RESID 129 DATA SEQUENCE VIAMPSVRKY AREKGVDIXX XXGTGKNGRV LKEDIDAFL 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 129 V HA 0.000 nan 4.120 nan 0.000 0.244 129 V C 0.000 176.082 176.094 -0.021 0.000 1.182 129 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 129 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 130 I N 0.284 120.842 120.570 -0.020 0.000 2.468 130 I HA 1.090 5.260 4.170 0.000 0.000 0.285 130 I C 0.130 176.236 176.117 -0.018 0.000 1.039 130 I CA -0.291 60.999 61.300 -0.016 0.000 1.074 130 I CB 0.949 38.941 38.000 -0.012 0.000 1.228 130 I HN 2.333 nan 8.210 nan 0.000 0.436 131 A N 6.360 129.169 122.820 -0.018 0.000 2.589 131 A HA 0.866 5.186 4.320 0.000 0.000 0.296 131 A C -0.534 177.041 177.584 -0.016 0.000 1.062 131 A CA -0.598 51.428 52.037 -0.019 0.000 0.686 131 A CB 1.294 20.278 19.000 -0.026 0.000 1.282 131 A HN 1.033 nan 8.150 nan 0.000 0.404 132 M N 1.685 121.277 119.600 -0.013 0.000 2.252 132 M HA 0.143 4.623 4.480 0.000 0.000 0.333 132 M C -1.466 174.827 176.300 -0.012 0.000 1.111 132 M CA -1.739 53.555 55.300 -0.011 0.000 1.140 132 M CB -0.290 32.305 32.600 -0.008 0.000 1.538 132 M HN 0.391 nan 8.290 nan 0.000 0.448 133 P HA -0.176 nan 4.420 nan 0.000 0.217 133 P C 1.450 178.744 177.300 -0.010 0.000 1.151 133 P CA 1.919 65.013 63.100 -0.011 0.000 0.849 133 P CB -0.026 31.669 31.700 -0.008 0.000 0.787 134 S N -1.432 114.263 115.700 -0.009 0.000 2.383 134 S HA -0.137 4.333 4.470 0.000 0.000 0.229 134 S C 1.920 176.514 174.600 -0.009 0.000 1.030 134 S CA 1.636 59.832 58.200 -0.007 0.000 1.002 134 S CB -1.684 61.513 63.200 -0.005 0.000 0.829 134 S HN -0.010 nan 8.310 nan 0.000 0.467 135 V N 2.347 122.254 119.914 -0.012 0.000 2.323 135 V HA -0.076 4.044 4.120 0.000 0.000 0.244 135 V C 2.911 178.992 176.094 -0.022 0.000 1.041 135 V CA 1.860 64.150 62.300 -0.016 0.000 1.025 135 V CB -0.851 30.961 31.823 -0.019 0.000 0.656 135 V HN 0.438 nan 8.190 nan 0.000 0.451 136 R N 0.467 120.953 120.500 -0.023 0.000 2.105 136 R HA -0.219 4.121 4.340 0.000 0.000 0.239 136 R C 2.373 178.660 176.300 -0.021 0.000 1.135 136 R CA 1.740 57.825 56.100 -0.026 0.000 0.967 136 R CB -0.349 29.937 30.300 -0.023 0.000 0.861 136 R HN 0.370 nan 8.270 nan 0.000 0.442 137 K N -0.136 120.255 120.400 -0.015 0.000 2.217 137 K HA -0.164 4.156 4.320 0.000 0.000 0.202 137 K C 2.342 178.937 176.600 -0.010 0.000 1.051 137 K CA 1.512 57.792 56.287 -0.011 0.000 0.952 137 K CB -0.230 32.265 32.500 -0.008 0.000 0.736 137 K HN 0.340 nan 8.250 nan 0.000 0.453 138 Y N -0.465 119.829 120.300 -0.010 0.000 2.130 138 Y HA 0.272 4.822 4.550 0.000 0.000 0.287 138 Y C 1.751 177.645 175.900 -0.010 0.000 1.124 138 Y CA 0.666 58.762 58.100 -0.007 0.000 1.118 138 Y CB -1.065 37.392 38.460 -0.005 0.000 0.994 138 Y HN 0.257 nan 8.280 nan 0.000 0.497 139 A N 0.979 123.786 122.820 -0.022 0.000 3.046 139 A HA 0.533 4.853 4.320 0.000 0.000 0.259 139 A C 1.405 178.970 177.584 -0.031 0.000 1.843 139 A CA 1.320 53.336 52.037 -0.035 0.000 1.451 139 A CB -1.408 17.553 19.000 -0.066 0.000 1.025 139 A HN 1.501 nan 8.150 nan 0.000 0.625 140 R N -1.351 119.139 120.500 -0.016 0.000 2.937 140 R HA 0.292 4.632 4.340 0.000 0.000 0.036 140 R C 1.787 178.084 176.300 -0.004 0.000 0.809 140 R CA 1.543 57.636 56.100 -0.012 0.000 2.974 140 R CB -0.801 nan 30.300 nan 0.000 1.162 140 R HN 0.974 nan 8.270 nan 0.000 0.519 141 E N 0.973 121.172 120.200 -0.002 0.000 2.110 141 E HA -0.020 4.330 4.350 0.000 0.000 0.193 141 E C 2.224 178.828 176.600 0.006 0.000 0.988 141 E CA 2.760 59.161 56.400 0.002 0.000 0.804 141 E CB -0.752 28.949 29.700 0.002 0.000 0.745 141 E HN 1.119 nan 8.360 nan 0.000 0.458 142 K N -0.919 119.486 120.400 0.009 0.000 2.367 142 K HA 0.495 4.815 4.320 0.000 0.000 0.194 142 K C 1.772 178.386 176.600 0.023 0.000 1.027 142 K CA 1.081 57.378 56.287 0.017 0.000 1.075 142 K CB -0.244 32.270 32.500 0.023 0.000 0.845 142 K HN 1.573 nan 8.250 nan 0.000 0.529 143 G N 0.118 108.927 108.800 0.016 0.000 2.164 143 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 143 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 143 G C 0.201 175.116 174.900 0.025 0.000 1.031 143 G CA 0.021 45.133 45.100 0.019 0.000 0.730 143 G HN 0.719 nan 8.290 nan 0.000 0.501 144 V N -0.860 119.055 119.914 0.003 0.000 3.463 144 V HA 0.935 5.055 4.120 0.000 0.000 0.302 144 V C 0.369 176.416 176.094 -0.079 0.000 1.097 144 V CA 0.122 62.403 62.300 -0.032 0.000 1.003 144 V CB 1.848 33.626 31.823 -0.076 0.000 1.229 144 V HN 0.618 nan 8.190 nan 0.000 0.444 145 D N -1.489 118.811 120.400 -0.166 0.000 2.653 145 D HA 0.492 5.132 4.640 0.000 0.000 0.258 145 D C -0.511 175.648 176.300 -0.234 0.000 1.252 145 D CA -0.038 53.874 54.000 -0.146 0.000 0.777 145 D CB 1.508 42.262 40.800 -0.077 0.000 1.339 145 D HN 0.872 nan 8.370 nan 0.000 0.422 152 T N -0.141 114.421 114.554 0.013 0.000 3.067 152 T HA 0.308 4.658 4.350 0.000 0.000 0.261 152 T C 1.585 176.289 174.700 0.008 0.000 1.110 152 T CA 0.929 63.037 62.100 0.013 0.000 1.113 152 T CB 0.303 69.181 68.868 0.016 0.000 0.917 152 T HN 1.021 nan 8.240 nan 0.000 0.499 153 G N 1.200 110.003 108.800 0.004 0.000 2.712 153 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 153 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 153 G C 0.121 175.021 174.900 0.001 0.000 1.241 153 G CA -0.397 44.705 45.100 0.002 0.000 0.923 153 G HN 0.736 nan 8.290 nan 0.000 0.548 154 K N -0.197 120.203 120.400 0.000 0.000 2.472 154 K HA 0.213 4.533 4.320 0.000 0.000 0.280 154 K C 0.896 177.495 176.600 -0.001 0.000 1.028 154 K CA 0.631 56.918 56.287 -0.000 0.000 1.045 154 K CB -0.651 31.849 32.500 -0.000 0.000 0.902 154 K HN 0.891 nan 8.250 nan 0.000 0.478 155 N N 0.312 119.011 118.700 -0.001 0.000 2.782 155 N HA -0.161 4.579 4.740 0.000 0.000 0.251 155 N C 0.877 176.385 175.510 -0.002 0.000 1.101 155 N CA 2.378 55.427 53.050 -0.002 0.000 0.764 155 N CB -1.594 36.892 38.487 -0.003 0.000 1.122 155 N HN 1.927 nan 8.380 nan 0.000 0.561 156 G N -0.470 108.329 108.800 -0.001 0.000 2.147 156 G HA2 -0.408 3.552 3.960 0.000 0.000 0.244 156 G HA3 -0.408 3.552 3.960 0.000 0.000 0.244 156 G C 0.018 174.914 174.900 -0.007 0.000 1.005 156 G CA 0.283 45.382 45.100 -0.002 0.000 0.713 156 G HN 0.675 nan 8.290 nan 0.000 0.515 157 R N 0.237 120.733 120.500 -0.007 0.000 2.484 157 R HA 0.325 4.665 4.340 0.000 0.000 0.293 157 R C 0.521 176.814 176.300 -0.011 0.000 1.023 157 R CA -0.119 55.975 56.100 -0.010 0.000 1.037 157 R CB 0.329 30.625 30.300 -0.007 0.000 0.951 157 R HN 0.094 nan 8.270 nan 0.000 0.418 158 V N 7.241 127.144 119.914 -0.018 0.000 2.508 158 V HA 0.150 4.270 4.120 0.000 0.000 0.281 158 V C 0.625 176.710 176.094 -0.015 0.000 1.041 158 V CA -0.044 62.243 62.300 -0.022 0.000 1.016 158 V CB 0.919 32.717 31.823 -0.042 0.000 0.984 158 V HN 0.635 nan 8.190 nan 0.000 0.478 159 L N 3.977 125.195 121.223 -0.007 0.000 2.331 159 L HA 0.538 4.878 4.340 0.000 0.000 0.268 159 L C 1.013 177.884 176.870 0.001 0.000 1.015 159 L CA -0.763 54.075 54.840 -0.002 0.000 0.807 159 L CB 0.984 43.045 42.059 0.003 0.000 1.293 159 L HN 0.457 nan 8.230 nan 0.000 0.451 160 K N 0.735 121.137 120.400 0.002 0.000 2.968 160 K HA -0.000 4.320 4.320 0.000 0.000 0.249 160 K C 0.327 176.935 176.600 0.013 0.000 1.062 160 K CA 0.266 56.556 56.287 0.006 0.000 1.215 160 K CB 0.135 32.637 32.500 0.004 0.000 1.097 160 K HN 0.706 nan 8.250 nan 0.000 0.462 161 E N -2.058 118.153 120.200 0.017 0.000 2.502 161 E HA -0.011 4.339 4.350 0.000 0.000 0.206 161 E C 0.563 177.185 176.600 0.037 0.000 0.821 161 E CA -0.271 56.143 56.400 0.023 0.000 1.354 161 E CB 0.001 29.712 29.700 0.019 0.000 1.336 161 E HN 0.053 nan 8.360 nan 0.000 0.675 162 D N 1.626 122.048 120.400 0.037 0.000 2.183 162 D HA -0.057 4.583 4.640 0.000 0.000 0.203 162 D C 1.898 178.251 176.300 0.089 0.000 0.969 162 D CA 0.676 54.712 54.000 0.059 0.000 0.842 162 D CB 0.131 40.955 40.800 0.040 0.000 0.957 162 D HN 0.167 nan 8.370 nan 0.000 0.484 163 I N 1.598 122.199 120.570 0.051 0.000 2.315 163 I HA -0.162 4.008 4.170 0.000 0.000 0.248 163 I C 1.544 177.722 176.117 0.101 0.000 1.117 163 I CA 1.105 62.439 61.300 0.056 0.000 1.404 163 I CB -0.811 37.193 38.000 0.006 0.000 1.071 163 I HN -0.107 nan 8.210 nan 0.000 0.419 164 D N 0.848 121.290 120.400 0.071 0.000 2.224 164 D HA -0.033 4.607 4.640 0.000 0.000 0.205 164 D C 2.264 178.607 176.300 0.072 0.000 0.965 164 D CA 1.219 55.257 54.000 0.063 0.000 0.852 164 D CB 0.093 40.916 40.800 0.039 0.000 0.947 164 D HN 0.267 nan 8.370 nan 0.000 0.494 165 A N 0.352 123.222 122.820 0.084 0.000 1.854 165 A HA -0.128 4.192 4.320 0.000 0.000 0.214 165 A C 2.099 179.740 177.584 0.095 0.000 1.192 165 A CA 0.765 52.847 52.037 0.076 0.000 0.611 165 A CB -1.113 17.931 19.000 0.073 0.000 0.832 165 A HN 0.206 nan 8.150 nan 0.000 0.442 166 F N -0.042 119.908 119.950 -0.000 0.000 2.120 166 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 166 F C 0.923 176.723 175.800 -0.000 0.000 1.095 166 F CA 2.047 60.047 58.000 -0.000 0.000 1.249 166 F CB -0.036 38.964 39.000 -0.000 0.000 0.995 166 F HN 0.464 nan 8.300 nan 0.000 0.480 167 L N 0.000 121.353 121.223 0.216 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 nan 54.840 nan 0.000 0.813 167 L CB 0.000 nan 42.059 nan 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502