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 3duf_1_I DATA FIRST_RESID 128 DATA SEQUENCE RVIAMPSVRK YAREKGVDIR LVQGTGKNGR VLKEDIDA 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 0.000 176.303 176.300 0.004 0.000 0.893 128 R CA 0.000 56.102 56.100 0.004 0.000 0.921 128 R CB 0.000 30.302 30.300 0.003 0.000 0.687 129 V N 1.808 121.725 119.914 0.005 0.000 2.614 129 V HA 0.473 4.593 4.120 0.000 0.000 0.281 129 V C -0.087 176.010 176.094 0.006 0.000 1.031 129 V CA -0.901 61.403 62.300 0.006 0.000 0.899 129 V CB 1.276 33.104 31.823 0.008 0.000 1.037 129 V HN 0.482 nan 8.190 nan 0.000 0.456 130 I N 2.915 123.488 120.570 0.005 0.000 2.304 130 I HA 0.936 5.106 4.170 0.000 0.000 0.291 130 I C 0.082 176.202 176.117 0.005 0.000 1.018 130 I CA -0.587 60.716 61.300 0.005 0.000 1.260 130 I CB 1.251 39.253 38.000 0.003 0.000 1.390 130 I HN 0.893 nan 8.210 nan 0.000 0.475 131 A N 7.165 129.988 122.820 0.006 0.000 2.577 131 A HA 0.843 5.163 4.320 0.000 0.000 0.297 131 A C -0.851 176.738 177.584 0.007 0.000 1.060 131 A CA -0.725 51.316 52.037 0.007 0.000 0.697 131 A CB 1.895 20.903 19.000 0.013 0.000 1.281 131 A HN 0.950 nan 8.150 nan 0.000 0.402 132 M N 2.220 121.822 119.600 0.004 0.000 2.274 132 M HA 0.750 5.230 4.480 0.000 0.000 0.272 132 M C -2.919 173.381 176.300 0.001 0.000 1.053 132 M CA -0.720 54.583 55.300 0.005 0.000 0.978 132 M CB 2.377 34.979 32.600 0.002 0.000 1.836 132 M HN 0.234 nan 8.290 nan 0.000 0.484 133 P HA 0.225 nan 4.420 nan 0.000 0.373 133 P C 0.434 177.749 177.300 0.025 0.000 1.219 133 P CA 0.357 63.465 63.100 0.014 0.000 1.291 133 P CB 0.866 32.573 31.700 0.011 0.000 1.527 134 S N 0.032 115.746 115.700 0.023 0.000 2.461 134 S HA -0.020 4.450 4.470 0.000 0.000 0.228 134 S C 1.889 176.531 174.600 0.070 0.000 1.005 134 S CA 0.698 58.924 58.200 0.043 0.000 0.942 134 S CB -1.383 61.830 63.200 0.022 0.000 0.776 134 S HN -0.107 nan 8.310 nan 0.000 0.514 135 V N 1.953 121.888 119.914 0.036 0.000 2.343 135 V HA -0.136 3.984 4.120 0.000 0.000 0.247 135 V C 2.899 179.048 176.094 0.093 0.000 1.051 135 V CA 2.075 64.405 62.300 0.050 0.000 1.036 135 V CB -0.802 31.031 31.823 0.017 0.000 0.654 135 V HN 0.370 nan 8.190 nan 0.000 0.451 136 R N 0.170 120.707 120.500 0.062 0.000 2.081 136 R HA -0.107 4.233 4.340 0.000 0.000 0.235 136 R C 2.421 178.758 176.300 0.062 0.000 1.131 136 R CA 1.303 57.434 56.100 0.053 0.000 0.960 136 R CB -0.289 30.031 30.300 0.034 0.000 0.856 136 R HN 0.269 nan 8.270 nan 0.000 0.436 137 K N -0.952 119.493 120.400 0.075 0.000 2.243 137 K HA -0.101 4.219 4.320 0.000 0.000 0.201 137 K C 1.660 178.314 176.600 0.090 0.000 1.051 137 K CA 0.962 57.289 56.287 0.067 0.000 0.970 137 K CB -0.044 32.493 32.500 0.062 0.000 0.755 137 K HN 0.245 nan 8.250 nan 0.000 0.465 138 Y N 0.713 121.013 120.300 -0.000 0.000 2.314 138 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 138 Y C 1.950 177.850 175.900 -0.000 0.000 1.129 138 Y CA 1.446 59.546 58.100 -0.000 0.000 1.201 138 Y CB 0.067 38.526 38.460 -0.000 0.000 0.999 138 Y HN 0.100 nan 8.280 nan 0.000 0.541 139 A N 0.073 122.966 122.820 0.122 0.000 1.970 139 A HA -0.074 4.246 4.320 0.000 0.000 0.216 139 A C 2.263 179.839 177.584 -0.013 0.000 1.170 139 A CA 1.097 53.164 52.037 0.051 0.000 0.645 139 A CB -0.513 18.532 19.000 0.074 0.000 0.816 139 A HN 0.425 nan 8.150 nan 0.000 0.447 140 R N -0.175 120.321 120.500 -0.007 0.000 2.153 140 R HA -0.064 4.276 4.340 0.000 0.000 0.218 140 R C 1.918 178.190 176.300 -0.048 0.000 1.072 140 R CA 1.390 57.479 56.100 -0.019 0.000 0.990 140 R CB -0.097 30.201 30.300 -0.004 0.000 0.889 140 R HN 0.723 nan 8.270 nan 0.000 0.452 141 E N 0.115 120.265 120.200 -0.084 0.000 2.230 141 E HA -0.074 4.276 4.350 0.000 0.000 0.192 141 E C 0.807 177.318 176.600 -0.149 0.000 0.987 141 E CA 0.633 56.964 56.400 -0.115 0.000 0.841 141 E CB 0.378 29.992 29.700 -0.142 0.000 0.783 141 E HN 0.021 nan 8.360 nan 0.000 0.481 142 K N -0.127 120.163 120.400 -0.184 0.000 2.387 142 K HA 0.129 4.449 4.320 0.000 0.000 0.198 142 K C 0.603 177.151 176.600 -0.088 0.000 1.022 142 K CA 0.637 56.825 56.287 -0.165 0.000 1.128 142 K CB 0.936 33.303 32.500 -0.222 0.000 0.853 142 K HN 0.247 nan 8.250 nan 0.000 0.523 143 G N 1.619 110.380 108.800 -0.066 0.000 2.272 143 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 143 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 143 G C -0.170 174.714 174.900 -0.026 0.000 1.067 143 G CA 0.151 45.228 45.100 -0.039 0.000 0.902 143 G HN 0.101 nan 8.290 nan 0.000 0.500 144 V N -0.098 119.803 119.914 -0.021 0.000 2.604 144 V HA 0.570 4.690 4.120 0.000 0.000 0.305 144 V C -0.199 175.898 176.094 0.004 0.000 1.043 144 V CA -0.902 61.396 62.300 -0.005 0.000 0.888 144 V CB 2.090 33.916 31.823 0.006 0.000 0.995 144 V HN 0.372 nan 8.190 nan 0.000 0.429 145 D N 2.893 123.296 120.400 0.006 0.000 2.347 145 D HA 0.367 5.007 4.640 0.000 0.000 0.235 145 D C 0.914 177.222 176.300 0.014 0.000 1.149 145 D CA 0.002 54.007 54.000 0.008 0.000 0.850 145 D CB 1.579 42.382 40.800 0.005 0.000 1.061 145 D HN 0.529 nan 8.370 nan 0.000 0.487 146 I N 4.374 124.955 120.570 0.018 0.000 2.657 146 I HA -0.216 3.954 4.170 0.000 0.000 0.261 146 I C 2.196 178.323 176.117 0.016 0.000 1.212 146 I CA 1.507 62.820 61.300 0.022 0.000 1.453 146 I CB -0.914 37.101 38.000 0.025 0.000 1.092 146 I HN 0.484 nan 8.210 nan 0.000 0.452 147 R N -0.128 120.379 120.500 0.012 0.000 2.115 147 R HA 0.022 4.362 4.340 0.000 0.000 0.230 147 R C 2.143 178.449 176.300 0.009 0.000 1.111 147 R CA 0.944 57.050 56.100 0.010 0.000 0.976 147 R CB -0.282 30.022 30.300 0.007 0.000 0.870 147 R HN 0.556 nan 8.270 nan 0.000 0.445 148 L N 1.020 122.249 121.223 0.010 0.000 2.109 148 L HA 0.007 4.347 4.340 0.000 0.000 0.207 148 L C 1.160 178.036 176.870 0.010 0.000 1.086 148 L CA 1.002 55.848 54.840 0.009 0.000 0.760 148 L CB -0.710 41.354 42.059 0.009 0.000 0.910 148 L HN 0.054 nan 8.230 nan 0.000 0.437 149 V N -0.673 119.249 119.914 0.014 0.000 2.924 149 V HA 0.080 4.200 4.120 0.000 0.000 0.305 149 V C 0.292 176.393 176.094 0.012 0.000 1.073 149 V CA -0.597 61.712 62.300 0.015 0.000 1.098 149 V CB 0.717 32.553 31.823 0.021 0.000 1.000 149 V HN 0.425 nan 8.190 nan 0.000 0.484 150 Q N 3.103 122.909 119.800 0.010 0.000 2.431 150 Q HA 0.453 4.793 4.340 0.000 0.000 0.249 150 Q C 0.343 176.347 176.000 0.006 0.000 1.025 150 Q CA -0.340 55.467 55.803 0.007 0.000 0.835 150 Q CB 0.702 29.443 28.738 0.006 0.000 1.207 150 Q HN 1.208 nan 8.270 nan 0.000 0.490 151 G N 2.927 111.731 108.800 0.006 0.000 2.255 151 G HA2 -0.026 3.934 3.960 0.000 0.000 0.267 151 G HA3 -0.026 3.934 3.960 0.000 0.000 0.267 151 G C 0.655 175.556 174.900 0.001 0.000 1.177 151 G CA -0.133 44.970 45.100 0.004 0.000 1.027 151 G HN 0.753 nan 8.290 nan 0.000 0.437 152 T N 1.777 116.331 114.554 -0.001 0.000 2.915 152 T HA 0.069 4.419 4.350 0.000 0.000 0.269 152 T C 1.648 176.346 174.700 -0.004 0.000 1.071 152 T CA 1.498 63.596 62.100 -0.002 0.000 1.132 152 T CB 0.198 69.064 68.868 -0.004 0.000 0.878 152 T HN 0.800 nan 8.240 nan 0.000 0.479 153 G N 0.594 109.391 108.800 -0.005 0.000 5.528 153 G HA2 0.360 4.320 3.960 0.000 0.000 0.194 153 G HA3 0.360 4.320 3.960 0.000 0.000 0.194 153 G C -0.161 174.735 174.900 -0.006 0.000 0.679 153 G CA -0.740 44.356 45.100 -0.006 0.000 0.640 153 G HN -0.002 nan 8.290 nan 0.000 0.397 154 K N 0.406 120.804 120.400 -0.003 0.000 3.291 154 K HA -0.185 4.135 4.320 0.000 0.000 0.290 154 K C 0.610 177.209 176.600 -0.002 0.000 1.235 154 K CA 0.954 57.240 56.287 -0.001 0.000 0.848 154 K CB -2.227 30.271 32.500 -0.002 0.000 1.295 154 K HN 0.851 nan 8.250 nan 0.000 0.497 155 N N -1.423 117.275 118.700 -0.003 0.000 6.799 155 N HA -0.261 4.479 4.740 0.000 0.000 0.418 155 N C 0.866 176.362 175.510 -0.023 0.000 0.942 155 N CA 3.356 56.402 53.050 -0.006 0.000 1.476 155 N CB -1.113 37.380 38.487 0.009 0.000 0.802 155 N HN 0.817 nan 8.380 nan 0.000 0.350 156 G N -0.403 108.373 108.800 -0.040 0.000 3.345 156 G HA2 -0.137 3.823 3.960 0.000 0.000 0.199 156 G HA3 -0.137 3.823 3.960 0.000 0.000 0.199 156 G C 0.654 175.472 174.900 -0.137 0.000 1.057 156 G CA 1.167 46.213 45.100 -0.090 0.000 0.865 156 G HN 0.952 nan 8.290 nan 0.000 0.449 157 R N 0.267 120.719 120.500 -0.081 0.000 2.555 157 R HA 0.420 4.760 4.340 0.000 0.000 0.312 157 R C 1.600 177.885 176.300 -0.025 0.000 0.938 157 R CA 1.230 57.287 56.100 -0.072 0.000 1.112 157 R CB -0.604 29.660 30.300 -0.060 0.000 1.535 157 R HN 0.860 nan 8.270 nan 0.000 0.525 158 V N -2.133 117.774 119.914 -0.011 0.000 3.649 158 V HA 0.434 4.554 4.120 0.000 0.000 0.275 158 V C 2.034 178.144 176.094 0.027 0.000 1.281 158 V CA 0.677 62.982 62.300 0.007 0.000 1.143 158 V CB -0.050 31.775 31.823 0.004 0.000 0.892 158 V HN 0.225 nan 8.190 nan 0.000 0.441 159 L N -0.793 120.457 121.223 0.046 0.000 2.209 159 L HA 0.277 4.617 4.340 0.000 0.000 0.207 159 L C 2.599 179.533 176.870 0.106 0.000 1.094 159 L CA 1.740 56.632 54.840 0.087 0.000 0.790 159 L CB -1.162 40.987 42.059 0.150 0.000 0.932 159 L HN 0.277 nan 8.230 nan 0.000 0.447 160 K N 0.494 120.959 120.400 0.109 0.000 2.148 160 K HA -0.107 4.213 4.320 0.000 0.000 0.204 160 K C 2.276 178.912 176.600 0.060 0.000 1.050 160 K CA 1.451 57.803 56.287 0.108 0.000 0.942 160 K CB -0.365 32.188 32.500 0.088 0.000 0.724 160 K HN 0.758 nan 8.250 nan 0.000 0.446 161 E N 1.718 121.943 120.200 0.041 0.000 2.208 161 E HA -0.183 4.168 4.350 0.000 0.000 0.193 161 E C 1.589 178.204 176.600 0.026 0.000 0.988 161 E CA 1.565 57.981 56.400 0.027 0.000 0.828 161 E CB -0.547 29.163 29.700 0.018 0.000 0.763 161 E HN 0.435 nan 8.360 nan 0.000 0.478 162 D N -0.439 119.981 120.400 0.032 0.000 2.120 162 D HA -0.004 4.636 4.640 0.000 0.000 0.202 162 D C 2.031 178.346 176.300 0.024 0.000 0.972 162 D CA 2.003 56.019 54.000 0.027 0.000 0.837 162 D CB -0.171 40.647 40.800 0.031 0.000 0.989 162 D HN 0.432 nan 8.370 nan 0.000 0.469 163 I N 0.514 121.103 120.570 0.032 0.000 2.423 163 I HA -0.081 4.089 4.170 0.000 0.000 0.254 163 I C 2.210 178.338 176.117 0.018 0.000 1.151 163 I CA 2.765 64.079 61.300 0.023 0.000 1.421 163 I CB -1.931 nan 38.000 nan 0.000 1.079 163 I HN 0.374 nan 8.210 nan 0.000 0.431 164 D N -0.750 119.663 120.400 0.022 0.000 2.249 164 D HA 0.579 5.219 4.640 0.000 0.000 0.205 164 D C 1.046 177.353 176.300 0.012 0.000 0.962 164 D CA 1.467 55.477 54.000 0.017 0.000 0.860 164 D CB 0.070 40.882 40.800 0.019 0.000 0.955 164 D HN 1.847 nan 8.370 nan 0.000 0.505 165 A N 0.000 122.828 122.820 0.013 0.000 0.000 165 A HA 0.000 4.320 4.320 0.000 0.000 0.000 165 A CA 0.000 52.043 52.037 0.010 0.000 0.000 165 A CB 0.000 19.005 19.000 0.009 0.000 0.000 165 A HN 0.000 nan 8.150 nan 0.000 0.000