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_I DATA FIRST_RESID 128 DATA SEQUENCE RVIAMPSVRK YAREKGVDIR LVQGTGKNGR VLKEDIDAFL AG 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 128 R HA 0.000 nan 4.340 nan 0.000 0.208 128 R C 0.000 176.294 176.300 -0.010 0.000 0.893 128 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 128 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 129 V N 1.011 120.917 119.914 -0.015 0.000 2.715 129 V HA 0.802 4.922 4.120 -0.000 0.000 0.299 129 V C 0.574 176.661 176.094 -0.012 0.000 1.054 129 V CA 0.561 62.851 62.300 -0.017 0.000 1.077 129 V CB 0.782 32.589 31.823 -0.026 0.000 0.972 129 V HN 1.851 nan 8.190 nan 0.000 0.484 130 I N 5.140 125.704 120.570 -0.010 0.000 2.382 130 I HA 0.984 5.153 4.170 -0.000 0.000 0.286 130 I C 0.047 176.160 176.117 -0.007 0.000 1.002 130 I CA 0.026 61.321 61.300 -0.007 0.000 1.135 130 I CB 0.763 38.760 38.000 -0.005 0.000 1.288 130 I HN 1.533 nan 8.210 nan 0.000 0.448 131 A N 6.629 129.445 122.820 -0.006 0.000 2.555 131 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 131 A C -0.579 177.004 177.584 -0.002 0.000 1.060 131 A CA -0.552 51.483 52.037 -0.004 0.000 0.710 131 A CB 1.107 20.104 19.000 -0.006 0.000 1.282 131 A HN 0.997 nan 8.150 nan 0.000 0.399 132 M N 2.254 121.853 119.600 -0.002 0.000 2.249 132 M HA 0.141 4.621 4.480 -0.000 0.000 0.340 132 M C -1.424 174.877 176.300 0.003 0.000 1.166 132 M CA -1.737 53.562 55.300 -0.002 0.000 1.115 132 M CB -0.259 32.337 32.600 -0.005 0.000 1.606 132 M HN 0.396 nan 8.290 nan 0.000 0.448 133 P HA -0.180 nan 4.420 nan 0.000 0.217 133 P C 1.487 178.798 177.300 0.017 0.000 1.151 133 P CA 1.896 65.001 63.100 0.008 0.000 0.849 133 P CB -0.036 31.668 31.700 0.005 0.000 0.787 134 S N -1.319 114.388 115.700 0.011 0.000 2.368 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 134 S C 1.967 176.593 174.600 0.043 0.000 1.030 134 S CA 1.699 59.909 58.200 0.016 0.000 0.999 134 S CB -1.697 61.495 63.200 -0.013 0.000 0.844 134 S HN -0.022 nan 8.310 nan 0.000 0.459 135 V N 2.655 122.588 119.914 0.032 0.000 2.261 135 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 135 V C 2.960 179.104 176.094 0.085 0.000 1.047 135 V CA 2.201 64.538 62.300 0.062 0.000 1.015 135 V CB -0.958 30.883 31.823 0.029 0.000 0.642 135 V HN 0.454 nan 8.190 nan 0.000 0.446 136 R N 0.276 120.801 120.500 0.042 0.000 2.103 136 R HA -0.263 4.077 4.340 -0.000 0.000 0.242 136 R C 2.385 178.706 176.300 0.036 0.000 1.142 136 R CA 2.015 58.129 56.100 0.024 0.000 0.960 136 R CB -0.387 29.918 30.300 0.008 0.000 0.858 136 R HN 0.414 nan 8.270 nan 0.000 0.439 137 K N -0.134 120.300 120.400 0.056 0.000 2.103 137 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 137 K C 1.840 178.497 176.600 0.096 0.000 1.052 137 K CA 1.099 57.422 56.287 0.059 0.000 0.945 137 K CB -0.291 32.244 32.500 0.059 0.000 0.722 137 K HN 0.104 nan 8.250 nan 0.000 0.443 138 Y N 0.631 120.924 120.300 -0.011 0.000 2.200 138 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 138 Y C 1.987 177.881 175.900 -0.010 0.000 1.137 138 Y CA 1.293 59.389 58.100 -0.007 0.000 1.163 138 Y CB -0.732 37.725 38.460 -0.004 0.000 0.988 138 Y HN 0.145 nan 8.280 nan 0.000 0.518 139 A N 0.627 123.458 122.820 0.018 0.000 1.884 139 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 139 A C 2.452 179.972 177.584 -0.107 0.000 1.197 139 A CA 3.268 55.261 52.037 -0.073 0.000 0.637 139 A CB -1.458 17.515 19.000 -0.045 0.000 0.827 139 A HN 0.493 nan 8.150 nan 0.000 0.450 140 R N -0.351 120.110 120.500 -0.066 0.000 2.070 140 R HA -0.124 4.215 4.340 -0.000 0.000 0.233 140 R C 1.988 178.241 176.300 -0.078 0.000 1.137 140 R CA 1.996 58.061 56.100 -0.059 0.000 0.945 140 R CB -1.475 28.807 30.300 -0.031 0.000 0.845 140 R HN 0.757 nan 8.270 nan 0.000 0.430 141 E N -0.118 120.028 120.200 -0.090 0.000 2.273 141 E HA -0.141 4.208 4.350 -0.000 0.000 0.198 141 E C 1.017 177.529 176.600 -0.148 0.000 1.002 141 E CA 1.526 57.866 56.400 -0.100 0.000 0.828 141 E CB 0.046 29.693 29.700 -0.087 0.000 0.747 141 E HN 0.551 nan 8.360 nan 0.000 0.491 142 K N -1.170 119.105 120.400 -0.208 0.000 2.564 142 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 142 K C 0.285 176.819 176.600 -0.110 0.000 1.053 142 K CA 0.296 56.469 56.287 -0.190 0.000 1.072 142 K CB 1.386 33.691 32.500 -0.325 0.000 0.822 142 K HN 0.140 nan 8.250 nan 0.000 0.497 143 G N 1.343 110.092 108.800 -0.084 0.000 2.296 143 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.282 143 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.282 143 G C 0.090 174.968 174.900 -0.037 0.000 1.014 143 G CA 0.267 45.338 45.100 -0.049 0.000 0.812 143 G HN 0.173 nan 8.290 nan 0.000 0.508 144 V N 0.641 120.517 119.914 -0.064 0.000 2.432 144 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 144 V C 0.464 176.477 176.094 -0.134 0.000 1.043 144 V CA -0.793 61.456 62.300 -0.085 0.000 0.925 144 V CB 1.753 33.510 31.823 -0.109 0.000 0.985 144 V HN 0.373 nan 8.190 nan 0.000 0.466 145 D N 3.781 124.091 120.400 -0.150 0.000 2.346 145 D HA 0.069 4.709 4.640 -0.000 0.000 0.260 145 D C 0.804 176.954 176.300 -0.249 0.000 1.252 145 D CA 0.104 54.013 54.000 -0.150 0.000 0.895 145 D CB 1.053 41.797 40.800 -0.094 0.000 1.097 145 D HN 0.534 nan 8.370 nan 0.000 0.489 146 I N 3.972 124.434 120.570 -0.181 0.000 2.676 146 I HA -0.116 4.054 4.170 -0.000 0.000 0.259 146 I C 2.011 178.034 176.117 -0.157 0.000 1.194 146 I CA 0.591 61.782 61.300 -0.181 0.000 1.473 146 I CB 0.179 38.118 38.000 -0.101 0.000 1.096 146 I HN 0.303 nan 8.210 nan 0.000 0.443 147 R N -0.495 119.933 120.500 -0.121 0.000 2.280 147 R HA -0.059 4.281 4.340 -0.000 0.000 0.207 147 R C 1.613 177.865 176.300 -0.080 0.000 1.043 147 R CA 0.625 56.677 56.100 -0.079 0.000 1.006 147 R CB 0.034 30.303 30.300 -0.051 0.000 0.885 147 R HN 0.269 nan 8.270 nan 0.000 0.467 148 L N -0.097 121.042 121.223 -0.140 0.000 2.168 148 L HA 0.039 4.379 4.340 -0.000 0.000 0.203 148 L C 0.690 177.501 176.870 -0.099 0.000 1.078 148 L CA 0.931 55.710 54.840 -0.101 0.000 0.780 148 L CB -0.356 41.632 42.059 -0.118 0.000 0.939 148 L HN -0.171 nan 8.230 nan 0.000 0.451 149 V N 1.027 120.780 119.914 -0.268 0.000 2.673 149 V HA 0.259 4.379 4.120 -0.000 0.000 0.303 149 V C 0.827 176.912 176.094 -0.014 0.000 1.046 149 V CA -0.028 62.177 62.300 -0.158 0.000 1.126 149 V CB -0.193 31.478 31.823 -0.252 0.000 0.934 149 V HN 0.488 nan 8.190 nan 0.000 0.487 150 Q N 3.279 123.116 119.800 0.061 0.000 2.296 150 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 150 Q C 0.394 176.417 176.000 0.039 0.000 0.942 150 Q CA -0.086 55.745 55.803 0.047 0.000 0.939 150 Q CB 1.184 29.959 28.738 0.062 0.000 1.198 150 Q HN 1.193 nan 8.270 nan 0.000 0.429 151 G N 0.806 109.618 108.800 0.021 0.000 2.380 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.262 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.262 151 G C 0.935 175.847 174.900 0.020 0.000 1.243 151 G CA 0.386 45.496 45.100 0.018 0.000 0.865 151 G HN 1.090 nan 8.290 nan 0.000 0.513 152 T N -0.027 114.540 114.554 0.022 0.000 3.086 152 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 152 T C 1.215 175.922 174.700 0.012 0.000 1.074 152 T CA 0.247 62.358 62.100 0.019 0.000 0.988 152 T CB 0.393 69.274 68.868 0.023 0.000 0.988 152 T HN 0.618 nan 8.240 nan 0.000 0.530 153 G N 1.032 109.838 108.800 0.010 0.000 2.588 153 G HA2 0.385 4.345 3.960 -0.000 0.000 0.281 153 G HA3 0.385 4.345 3.960 -0.000 0.000 0.281 153 G C -0.486 174.417 174.900 0.004 0.000 1.236 153 G CA -1.023 44.080 45.100 0.005 0.000 0.969 153 G HN 0.520 nan 8.290 nan 0.000 0.504 154 K N 0.083 120.484 120.400 0.002 0.000 2.511 154 K HA -0.096 4.224 4.320 -0.000 0.000 0.280 154 K C 0.249 176.850 176.600 0.002 0.000 1.008 154 K CA 0.642 56.931 56.287 0.002 0.000 1.050 154 K CB -0.121 32.380 32.500 0.001 0.000 0.889 154 K HN 0.516 nan 8.250 nan 0.000 0.484 155 N N 2.551 121.253 118.700 0.003 0.000 2.708 155 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 155 N C 0.445 175.956 175.510 0.003 0.000 1.123 155 N CA 1.499 54.551 53.050 0.002 0.000 0.739 155 N CB -1.281 37.206 38.487 0.001 0.000 1.113 155 N HN 0.969 nan 8.380 nan 0.000 0.561 156 G N -0.955 107.848 108.800 0.004 0.000 2.175 156 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.244 156 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.244 156 G C 0.092 174.993 174.900 0.003 0.000 0.982 156 G CA 0.185 45.288 45.100 0.005 0.000 0.641 156 G HN 0.637 nan 8.290 nan 0.000 0.527 157 R N 0.861 121.362 120.500 0.002 0.000 2.504 157 R HA 0.335 4.675 4.340 -0.000 0.000 0.291 157 R C 1.085 177.386 176.300 0.002 0.000 0.974 157 R CA 0.523 56.623 56.100 0.000 0.000 1.077 157 R CB 0.335 30.634 30.300 -0.001 0.000 0.926 157 R HN 0.813 nan 8.270 nan 0.000 0.407 158 V N 4.494 124.408 119.914 -0.000 0.000 2.583 158 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 158 V C -0.112 175.986 176.094 0.006 0.000 1.051 158 V CA -0.544 61.758 62.300 0.003 0.000 1.010 158 V CB 1.063 32.881 31.823 -0.009 0.000 0.988 158 V HN 0.632 nan 8.190 nan 0.000 0.478 159 L N 3.405 124.636 121.223 0.013 0.000 2.313 159 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 159 L C 1.457 178.339 176.870 0.019 0.000 1.010 159 L CA -0.897 53.948 54.840 0.008 0.000 0.814 159 L CB 1.347 43.409 42.059 0.004 0.000 1.304 159 L HN 0.743 nan 8.230 nan 0.000 0.441 160 K N 0.826 121.221 120.400 -0.008 0.000 2.103 160 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 160 K C 1.681 178.294 176.600 0.023 0.000 1.048 160 K CA 1.995 58.265 56.287 -0.028 0.000 0.930 160 K CB 0.113 32.513 32.500 -0.165 0.000 0.716 160 K HN 0.733 nan 8.250 nan 0.000 0.444 161 E N -0.417 119.792 120.200 0.015 0.000 2.274 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 161 E C 0.677 177.320 176.600 0.071 0.000 0.996 161 E CA 1.137 57.560 56.400 0.039 0.000 0.840 161 E CB 0.016 29.727 29.700 0.019 0.000 0.772 161 E HN 0.341 nan 8.360 nan 0.000 0.491 162 D N 1.487 121.930 120.400 0.073 0.000 2.162 162 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 162 D C 2.037 178.421 176.300 0.139 0.000 0.967 162 D CA 0.551 54.608 54.000 0.094 0.000 0.840 162 D CB -0.043 40.798 40.800 0.068 0.000 0.972 162 D HN 0.214 nan 8.370 nan 0.000 0.482 163 I N 1.534 122.185 120.570 0.135 0.000 2.264 163 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 163 I C 1.478 177.721 176.117 0.209 0.000 1.111 163 I CA 1.258 62.657 61.300 0.166 0.000 1.382 163 I CB -0.919 37.214 38.000 0.221 0.000 1.060 163 I HN -0.054 nan 8.210 nan 0.000 0.418 164 D N 0.858 121.377 120.400 0.198 0.000 2.234 164 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 164 D C 2.218 178.594 176.300 0.126 0.000 0.962 164 D CA 1.212 55.313 54.000 0.168 0.000 0.855 164 D CB 0.156 41.045 40.800 0.148 0.000 0.951 164 D HN 0.313 nan 8.370 nan 0.000 0.500 165 A N -0.331 122.565 122.820 0.127 0.000 2.072 165 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 165 A C 1.857 179.510 177.584 0.115 0.000 1.156 165 A CA 0.259 52.355 52.037 0.098 0.000 0.701 165 A CB -0.587 18.464 19.000 0.086 0.000 0.816 165 A HN 0.186 nan 8.150 nan 0.000 0.458 166 F N 0.407 120.372 119.950 0.025 0.000 2.234 166 F HA 0.017 4.544 4.527 0.000 0.000 0.296 166 F C 2.461 178.267 175.800 0.010 0.000 1.089 166 F CA 1.343 59.353 58.000 0.016 0.000 1.343 166 F CB 0.081 39.091 39.000 0.016 0.000 1.040 166 F HN 0.211 nan 8.300 nan 0.000 0.498 167 L N 0.222 121.559 121.223 0.190 0.000 2.023 167 L HA 0.366 4.706 4.340 -0.000 0.000 0.205 167 L C 1.984 178.859 176.870 0.007 0.000 1.073 167 L CA 1.377 56.273 54.840 0.094 0.000 0.745 167 L CB -2.118 39.999 42.059 0.097 0.000 0.900 167 L HN 0.201 nan 8.230 nan 0.000 0.435 168 A N 0.257 123.088 122.820 0.019 0.000 3.030 168 A HA 0.534 4.854 4.320 -0.000 0.000 0.273 168 A C 1.356 178.914 177.584 -0.043 0.000 1.841 168 A CA 0.645 52.679 52.037 -0.006 0.000 1.479 168 A CB -1.898 17.111 19.000 0.014 0.000 1.048 168 A HN 2.512 nan 8.150 nan 0.000 0.612 169 G N 0.000 108.745 108.800 -0.091 0.000 5.446 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 169 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925