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 1w88_1_I DATA FIRST_RESID 128 DATA SEQUENCE RVIAMPSVRK YAREKGVDIR LVQGTGKNGR VLKEDIDAFL 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 0.000 176.296 176.300 -0.006 0.000 0.893 128 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 128 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 129 V N 4.169 124.077 119.914 -0.010 0.000 2.843 129 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 129 V C 0.558 176.646 176.094 -0.009 0.000 1.065 129 V CA 0.396 62.689 62.300 -0.012 0.000 1.116 129 V CB 0.760 32.571 31.823 -0.020 0.000 0.968 129 V HN 1.158 nan 8.190 nan 0.000 0.487 130 I N 4.357 124.922 120.570 -0.008 0.000 2.418 130 I HA 0.934 5.104 4.170 -0.000 0.000 0.287 130 I C -0.446 175.668 176.117 -0.005 0.000 1.008 130 I CA -0.654 60.642 61.300 -0.006 0.000 1.104 130 I CB 1.582 39.579 38.000 -0.004 0.000 1.264 130 I HN 0.889 nan 8.210 nan 0.000 0.438 131 A N 6.922 129.740 122.820 -0.005 0.000 2.532 131 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 131 A C -0.470 177.114 177.584 -0.000 0.000 1.058 131 A CA -0.724 51.311 52.037 -0.002 0.000 0.729 131 A CB 1.594 20.592 19.000 -0.003 0.000 1.285 131 A HN 0.658 nan 8.150 nan 0.000 0.396 132 M N 2.343 121.943 119.600 0.000 0.000 2.246 132 M HA 0.073 4.553 4.480 -0.000 0.000 0.327 132 M C -1.361 174.942 176.300 0.006 0.000 1.090 132 M CA -1.445 53.855 55.300 0.000 0.000 1.087 132 M CB -0.491 32.107 32.600 -0.003 0.000 1.587 132 M HN 0.400 nan 8.290 nan 0.000 0.444 133 P HA -0.176 nan 4.420 nan 0.000 0.216 133 P C 1.384 178.697 177.300 0.021 0.000 1.154 133 P CA 2.016 65.123 63.100 0.011 0.000 0.865 133 P CB -0.039 31.665 31.700 0.007 0.000 0.789 134 S N -1.791 113.920 115.700 0.018 0.000 2.423 134 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 134 S C 1.877 176.512 174.600 0.058 0.000 1.014 134 S CA 1.333 59.549 58.200 0.026 0.000 0.965 134 S CB -1.571 61.629 63.200 -0.001 0.000 0.785 134 S HN -0.023 nan 8.310 nan 0.000 0.495 135 V N 2.397 122.340 119.914 0.048 0.000 2.273 135 V HA -0.045 4.075 4.120 -0.000 0.000 0.242 135 V C 2.828 178.978 176.094 0.094 0.000 1.035 135 V CA 1.637 63.986 62.300 0.081 0.000 1.013 135 V CB -0.867 30.978 31.823 0.037 0.000 0.652 135 V HN 0.389 nan 8.190 nan 0.000 0.452 136 R N 0.504 121.030 120.500 0.043 0.000 2.140 136 R HA -0.292 4.048 4.340 -0.000 0.000 0.250 136 R C 2.349 178.664 176.300 0.024 0.000 1.150 136 R CA 2.121 58.233 56.100 0.020 0.000 0.966 136 R CB -0.409 29.895 30.300 0.007 0.000 0.869 136 R HN 0.375 nan 8.270 nan 0.000 0.445 137 K N -0.013 120.415 120.400 0.046 0.000 2.116 137 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 137 K C 1.863 178.506 176.600 0.072 0.000 1.052 137 K CA 1.038 57.353 56.287 0.046 0.000 0.952 137 K CB -0.342 32.188 32.500 0.050 0.000 0.729 137 K HN 0.127 nan 8.250 nan 0.000 0.446 138 Y N 0.521 120.813 120.300 -0.014 0.000 2.181 138 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 138 Y C 1.855 177.746 175.900 -0.015 0.000 1.146 138 Y CA 1.466 59.559 58.100 -0.011 0.000 1.164 138 Y CB -0.628 37.827 38.460 -0.008 0.000 0.982 138 Y HN 0.126 nan 8.280 nan 0.000 0.515 139 A N 0.765 123.572 122.820 -0.021 0.000 1.835 139 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 139 A C 2.474 179.980 177.584 -0.129 0.000 1.199 139 A CA 2.953 54.924 52.037 -0.109 0.000 0.615 139 A CB -1.524 17.442 19.000 -0.057 0.000 0.838 139 A HN 0.475 nan 8.150 nan 0.000 0.444 140 R N 0.773 121.228 120.500 -0.075 0.000 2.096 140 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 140 R C 1.966 178.220 176.300 -0.077 0.000 1.139 140 R CA 2.356 58.417 56.100 -0.064 0.000 0.952 140 R CB -1.858 28.420 30.300 -0.036 0.000 0.854 140 R HN 0.938 nan 8.270 nan 0.000 0.436 141 E N 0.235 120.383 120.200 -0.087 0.000 2.338 141 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 141 E C 1.089 177.616 176.600 -0.121 0.000 1.007 141 E CA 1.135 57.484 56.400 -0.085 0.000 0.849 141 E CB 0.058 29.720 29.700 -0.064 0.000 0.774 141 E HN 0.586 nan 8.360 nan 0.000 0.506 142 K N 0.074 120.364 120.400 -0.184 0.000 2.455 142 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 142 K C 0.482 177.012 176.600 -0.117 0.000 1.027 142 K CA 0.328 56.500 56.287 -0.192 0.000 1.113 142 K CB 1.025 33.308 32.500 -0.360 0.000 0.850 142 K HN 0.284 nan 8.250 nan 0.000 0.503 143 G N 1.533 110.279 108.800 -0.089 0.000 2.225 143 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 143 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 143 G C 0.011 174.881 174.900 -0.050 0.000 1.024 143 G CA 0.155 45.223 45.100 -0.053 0.000 0.784 143 G HN 0.146 nan 8.290 nan 0.000 0.507 144 V N 0.563 120.422 119.914 -0.091 0.000 2.370 144 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 144 V C 0.227 176.217 176.094 -0.173 0.000 1.029 144 V CA -0.923 61.294 62.300 -0.138 0.000 0.870 144 V CB 1.780 33.496 31.823 -0.177 0.000 0.984 144 V HN 0.330 nan 8.190 nan 0.000 0.451 145 D N 4.054 124.338 120.400 -0.194 0.000 2.339 145 D HA 0.203 4.843 4.640 -0.000 0.000 0.256 145 D C 1.057 177.205 176.300 -0.254 0.000 1.214 145 D CA -0.162 53.736 54.000 -0.169 0.000 0.877 145 D CB 1.008 41.745 40.800 -0.105 0.000 1.111 145 D HN 0.338 nan 8.370 nan 0.000 0.478 146 I N 4.060 124.524 120.570 -0.177 0.000 2.394 146 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 146 I C 2.049 178.083 176.117 -0.138 0.000 1.136 146 I CA 0.746 61.947 61.300 -0.165 0.000 1.425 146 I CB -0.200 37.745 38.000 -0.092 0.000 1.079 146 I HN 0.455 nan 8.210 nan 0.000 0.425 147 R N 0.177 120.617 120.500 -0.101 0.000 2.159 147 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 147 R C 2.025 178.290 176.300 -0.058 0.000 1.131 147 R CA 1.029 57.092 56.100 -0.062 0.000 0.982 147 R CB -0.277 30.000 30.300 -0.040 0.000 0.868 147 R HN 0.230 nan 8.270 nan 0.000 0.453 148 L N 0.502 121.663 121.223 -0.103 0.000 2.179 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 148 L C 0.632 177.475 176.870 -0.045 0.000 1.096 148 L CA 0.959 55.769 54.840 -0.050 0.000 0.779 148 L CB -0.082 41.956 42.059 -0.036 0.000 0.922 148 L HN -0.134 nan 8.230 nan 0.000 0.443 149 V N 0.885 120.653 119.914 -0.244 0.000 2.470 149 V HA 0.078 4.198 4.120 -0.000 0.000 0.276 149 V C 0.435 176.532 176.094 0.006 0.000 1.040 149 V CA -0.659 61.549 62.300 -0.154 0.000 1.008 149 V CB 0.579 32.212 31.823 -0.316 0.000 0.990 149 V HN 0.309 nan 8.190 nan 0.000 0.477 150 Q N 4.113 123.971 119.800 0.097 0.000 2.311 150 Q HA 0.417 4.757 4.340 -0.000 0.000 0.272 150 Q C 0.219 176.250 176.000 0.051 0.000 1.012 150 Q CA 0.472 56.317 55.803 0.069 0.000 0.891 150 Q CB 1.079 29.867 28.738 0.084 0.000 1.201 150 Q HN 0.893 nan 8.270 nan 0.000 0.391 151 G N 2.078 110.896 108.800 0.030 0.000 2.343 151 G HA2 0.376 4.336 3.960 -0.000 0.000 0.319 151 G HA3 0.376 4.336 3.960 -0.000 0.000 0.319 151 G C 0.456 175.370 174.900 0.022 0.000 1.126 151 G CA -0.067 45.046 45.100 0.022 0.000 0.889 151 G HN 0.830 nan 8.290 nan 0.000 0.457 152 T N 0.086 114.653 114.554 0.022 0.000 3.037 152 T HA 0.245 4.595 4.350 -0.000 0.000 0.251 152 T C 1.405 176.112 174.700 0.012 0.000 1.079 152 T CA 0.476 62.587 62.100 0.019 0.000 1.067 152 T CB 0.186 69.067 68.868 0.021 0.000 0.948 152 T HN 0.638 nan 8.240 nan 0.000 0.496 153 G N 1.141 109.946 108.800 0.009 0.000 2.684 153 G HA2 0.322 4.282 3.960 -0.000 0.000 0.255 153 G HA3 0.322 4.282 3.960 -0.000 0.000 0.255 153 G C -0.409 174.493 174.900 0.004 0.000 1.219 153 G CA -0.833 44.269 45.100 0.004 0.000 0.901 153 G HN 0.535 nan 8.290 nan 0.000 0.548 154 K N -0.081 120.320 120.400 0.002 0.000 2.489 154 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 154 K C 0.607 177.208 176.600 0.002 0.000 1.000 154 K CA 0.655 56.943 56.287 0.002 0.000 1.012 154 K CB -0.051 32.449 32.500 0.000 0.000 0.903 154 K HN 0.584 nan 8.250 nan 0.000 0.485 155 N N 2.111 120.813 118.700 0.002 0.000 2.708 155 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 155 N C 0.404 175.916 175.510 0.003 0.000 1.123 155 N CA 1.201 54.253 53.050 0.003 0.000 0.739 155 N CB -1.119 37.369 38.487 0.001 0.000 1.113 155 N HN 0.931 nan 8.380 nan 0.000 0.561 156 G N -0.758 108.045 108.800 0.005 0.000 2.179 156 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 156 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 156 G C 0.125 175.028 174.900 0.004 0.000 0.990 156 G CA 0.143 45.246 45.100 0.006 0.000 0.646 156 G HN 0.671 nan 8.290 nan 0.000 0.517 157 R N 0.719 121.221 120.500 0.003 0.000 2.523 157 R HA 0.277 4.617 4.340 -0.000 0.000 0.281 157 R C 0.422 176.723 176.300 0.003 0.000 0.969 157 R CA 0.357 56.458 56.100 0.001 0.000 1.093 157 R CB 0.270 30.570 30.300 -0.000 0.000 0.917 157 R HN 0.178 nan 8.270 nan 0.000 0.408 158 V N 7.632 127.546 119.914 0.001 0.000 2.427 158 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 158 V C 0.725 176.823 176.094 0.007 0.000 1.046 158 V CA -0.142 62.159 62.300 0.003 0.000 0.970 158 V CB 0.513 32.331 31.823 -0.009 0.000 1.001 158 V HN 0.626 nan 8.190 nan 0.000 0.476 159 L N 4.222 125.452 121.223 0.011 0.000 2.431 159 L HA 0.397 4.737 4.340 -0.000 0.000 0.260 159 L C 1.603 178.480 176.870 0.011 0.000 1.098 159 L CA -0.671 54.171 54.840 0.004 0.000 0.800 159 L CB 0.719 42.779 42.059 0.001 0.000 1.210 159 L HN 0.633 nan 8.230 nan 0.000 0.465 160 K N 0.797 121.184 120.400 -0.021 0.000 2.103 160 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 160 K C 1.609 178.197 176.600 -0.021 0.000 1.052 160 K CA 1.542 57.795 56.287 -0.057 0.000 0.945 160 K CB -0.053 32.325 32.500 -0.203 0.000 0.722 160 K HN 0.618 nan 8.250 nan 0.000 0.443 161 E N 0.550 120.740 120.200 -0.018 0.000 2.482 161 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 161 E C 0.383 177.022 176.600 0.065 0.000 1.047 161 E CA 0.950 57.360 56.400 0.018 0.000 0.869 161 E CB -0.079 29.620 29.700 -0.002 0.000 0.836 161 E HN 0.389 nan 8.360 nan 0.000 0.520 162 D N 1.042 121.483 120.400 0.069 0.000 2.194 162 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 162 D C 1.950 178.336 176.300 0.144 0.000 0.964 162 D CA 0.558 54.615 54.000 0.094 0.000 0.846 162 D CB 0.056 40.896 40.800 0.068 0.000 0.962 162 D HN 0.216 nan 8.370 nan 0.000 0.490 163 I N 1.237 121.896 120.570 0.150 0.000 2.252 163 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 163 I C 1.600 177.860 176.117 0.239 0.000 1.102 163 I CA 1.148 62.556 61.300 0.180 0.000 1.385 163 I CB -1.004 37.149 38.000 0.256 0.000 1.064 163 I HN -0.070 nan 8.210 nan 0.000 0.414 164 D N 1.226 121.778 120.400 0.253 0.000 2.144 164 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 164 D C 2.291 178.681 176.300 0.151 0.000 0.984 164 D CA 1.525 55.648 54.000 0.206 0.000 0.834 164 D CB 0.035 40.938 40.800 0.173 0.000 0.955 164 D HN 0.315 nan 8.370 nan 0.000 0.465 165 A N 0.053 122.958 122.820 0.143 0.000 1.930 165 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 165 A C 2.078 179.740 177.584 0.130 0.000 1.175 165 A CA 0.733 52.837 52.037 0.112 0.000 0.627 165 A CB -0.875 18.182 19.000 0.095 0.000 0.815 165 A HN 0.236 nan 8.150 nan 0.000 0.443 166 F N 0.390 120.359 119.950 0.031 0.000 2.113 166 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 166 F C 1.000 176.810 175.800 0.016 0.000 1.103 166 F CA 0.752 58.765 58.000 0.021 0.000 1.248 166 F CB -0.179 38.834 39.000 0.021 0.000 0.999 166 F HN 0.073 nan 8.300 nan 0.000 0.475 167 L N 0.000 121.384 121.223 0.268 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.926 54.840 0.143 0.000 0.813 167 L CB 0.000 42.141 42.059 0.137 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502