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 3dva_1_J 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 0.000 176.291 176.300 -0.015 0.000 0.893 128 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 128 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 129 V N -1.365 118.538 119.914 -0.018 0.000 2.472 129 V HA 0.932 5.052 4.120 -0.000 0.000 0.290 129 V C 0.777 176.860 176.094 -0.019 0.000 1.037 129 V CA -0.893 61.394 62.300 -0.022 0.000 0.908 129 V CB 1.408 33.214 31.823 -0.029 0.000 0.985 129 V HN 0.294 nan 8.190 nan 0.000 0.454 130 I N 1.796 122.355 120.570 -0.019 0.000 2.382 130 I HA 1.029 5.199 4.170 -0.000 0.000 0.286 130 I C 0.205 176.311 176.117 -0.019 0.000 1.002 130 I CA -0.234 61.057 61.300 -0.016 0.000 1.135 130 I CB 0.549 38.541 38.000 -0.013 0.000 1.288 130 I HN 1.641 nan 8.210 nan 0.000 0.448 131 A N 6.459 129.268 122.820 -0.018 0.000 2.583 131 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 131 A C -0.367 177.208 177.584 -0.016 0.000 1.055 131 A CA -0.571 51.455 52.037 -0.018 0.000 0.714 131 A CB 0.894 19.880 19.000 -0.025 0.000 1.277 131 A HN 1.055 nan 8.150 nan 0.000 0.406 132 M N 0.867 120.459 119.600 -0.013 0.000 2.081 132 M HA 0.112 4.592 4.480 -0.000 0.000 0.259 132 M C -1.472 174.820 176.300 -0.012 0.000 1.274 132 M CA -1.008 54.285 55.300 -0.011 0.000 1.103 132 M CB -0.845 31.750 32.600 -0.009 0.000 1.349 132 M HN 0.418 nan 8.290 nan 0.000 0.435 133 P HA 0.047 nan 4.420 nan 0.000 0.228 133 P C 1.278 178.572 177.300 -0.010 0.000 1.166 133 P CA 0.898 63.992 63.100 -0.010 0.000 0.812 133 P CB 0.081 31.776 31.700 -0.008 0.000 0.857 134 S N -0.509 115.186 115.700 -0.008 0.000 2.370 134 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 134 S C 1.942 176.536 174.600 -0.009 0.000 1.033 134 S CA 1.594 59.789 58.200 -0.007 0.000 1.011 134 S CB -1.808 61.388 63.200 -0.005 0.000 0.852 134 S HN -0.043 nan 8.310 nan 0.000 0.457 135 V N 1.964 121.871 119.914 -0.012 0.000 2.488 135 V HA 0.008 4.128 4.120 -0.000 0.000 0.246 135 V C 2.747 178.827 176.094 -0.022 0.000 1.046 135 V CA 1.491 63.782 62.300 -0.016 0.000 1.053 135 V CB -0.808 31.004 31.823 -0.019 0.000 0.679 135 V HN 0.378 nan 8.190 nan 0.000 0.458 136 R N 0.481 120.968 120.500 -0.022 0.000 2.115 136 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 136 R C 2.319 178.607 176.300 -0.021 0.000 1.111 136 R CA 1.346 57.430 56.100 -0.025 0.000 0.976 136 R CB -0.171 30.116 30.300 -0.022 0.000 0.870 136 R HN 0.374 nan 8.270 nan 0.000 0.445 137 K N -0.377 120.014 120.400 -0.015 0.000 2.262 137 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 137 K C 2.186 178.781 176.600 -0.009 0.000 1.049 137 K CA 1.289 57.569 56.287 -0.011 0.000 0.979 137 K CB -0.404 32.092 32.500 -0.007 0.000 0.773 137 K HN 0.232 nan 8.250 nan 0.000 0.474 138 Y N 0.154 120.448 120.300 -0.009 0.000 2.114 138 Y HA -0.003 4.547 4.550 -0.000 0.000 0.284 138 Y C 2.467 178.362 175.900 -0.008 0.000 1.143 138 Y CA 2.027 60.124 58.100 -0.006 0.000 1.135 138 Y CB -1.429 37.028 38.460 -0.005 0.000 0.980 138 Y HN 0.336 nan 8.280 nan 0.000 0.499 139 A N 0.216 123.023 122.820 -0.021 0.000 1.884 139 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 139 A C 2.313 179.885 177.584 -0.020 0.000 1.197 139 A CA 2.366 54.383 52.037 -0.033 0.000 0.637 139 A CB -1.021 17.943 19.000 -0.061 0.000 0.827 139 A HN 0.693 nan 8.150 nan 0.000 0.450 140 R N -0.094 120.396 120.500 -0.017 0.000 2.091 140 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 140 R C 1.934 178.234 176.300 -0.001 0.000 1.136 140 R CA 1.858 57.952 56.100 -0.010 0.000 0.959 140 R CB -0.322 29.972 30.300 -0.011 0.000 0.856 140 R HN 0.724 nan 8.270 nan 0.000 0.437 141 E N -0.345 119.855 120.200 0.001 0.000 2.208 141 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 141 E C 1.646 178.253 176.600 0.011 0.000 0.988 141 E CA 1.317 57.721 56.400 0.005 0.000 0.828 141 E CB 0.097 29.800 29.700 0.005 0.000 0.763 141 E HN 0.382 nan 8.360 nan 0.000 0.478 142 K N 0.541 120.950 120.400 0.015 0.000 2.397 142 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 142 K C 1.209 177.831 176.600 0.037 0.000 1.022 142 K CA 0.536 56.839 56.287 0.027 0.000 1.141 142 K CB -0.197 32.322 32.500 0.032 0.000 0.857 142 K HN 0.245 nan 8.250 nan 0.000 0.514 143 G N -0.082 108.734 108.800 0.026 0.000 2.155 143 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 143 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 143 G C 0.477 175.403 174.900 0.044 0.000 0.983 143 G CA 0.387 45.505 45.100 0.031 0.000 0.676 143 G HN 0.599 nan 8.290 nan 0.000 0.528 144 V N 0.119 120.055 119.914 0.036 0.000 3.214 144 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 144 V C 0.343 176.411 176.094 -0.043 0.000 1.078 144 V CA 0.192 62.508 62.300 0.026 0.000 1.077 144 V CB 1.783 33.590 31.823 -0.028 0.000 1.121 144 V HN 0.345 nan 8.190 nan 0.000 0.468 145 D N 0.774 121.109 120.400 -0.109 0.000 2.440 145 D HA 0.256 4.896 4.640 -0.000 0.000 0.252 145 D C 0.538 176.726 176.300 -0.187 0.000 1.180 145 D CA -0.443 53.494 54.000 -0.104 0.000 0.894 145 D CB 1.144 41.916 40.800 -0.046 0.000 1.111 145 D HN 0.367 nan 8.370 nan 0.000 0.544 146 I N 3.688 124.166 120.570 -0.154 0.000 2.248 146 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 146 I C 2.090 178.124 176.117 -0.138 0.000 1.107 146 I CA 1.223 62.426 61.300 -0.162 0.000 1.373 146 I CB 0.198 38.138 38.000 -0.101 0.000 1.055 146 I HN 0.377 nan 8.210 nan 0.000 0.418 147 R N 0.011 120.454 120.500 -0.094 0.000 2.261 147 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 147 R C 1.599 177.860 176.300 -0.065 0.000 1.141 147 R CA 1.184 57.245 56.100 -0.065 0.000 1.001 147 R CB -0.472 29.805 30.300 -0.039 0.000 0.866 147 R HN 0.437 nan 8.270 nan 0.000 0.468 148 L N -0.519 120.642 121.223 -0.104 0.000 2.638 148 L HA 0.191 4.531 4.340 -0.000 0.000 0.232 148 L C 0.424 177.229 176.870 -0.107 0.000 1.099 148 L CA -0.247 54.555 54.840 -0.064 0.000 0.883 148 L CB 0.328 42.392 42.059 0.007 0.000 1.136 148 L HN -0.193 nan 8.230 nan 0.000 0.492 149 V N 1.039 120.809 119.914 -0.241 0.000 2.715 149 V HA 0.043 4.163 4.120 -0.000 0.000 0.299 149 V C 0.217 176.262 176.094 -0.081 0.000 1.054 149 V CA -0.203 61.952 62.300 -0.242 0.000 1.077 149 V CB 1.266 32.874 31.823 -0.357 0.000 0.972 149 V HN 0.299 nan 8.190 nan 0.000 0.484 150 Q N 2.881 122.674 119.800 -0.012 0.000 2.296 150 Q HA 0.531 4.871 4.340 -0.000 0.000 0.257 150 Q C 0.082 176.081 176.000 -0.002 0.000 0.942 150 Q CA -0.097 55.708 55.803 0.004 0.000 0.939 150 Q CB 1.251 30.007 28.738 0.030 0.000 1.198 150 Q HN 0.922 nan 8.270 nan 0.000 0.429 151 G N 1.689 110.483 108.800 -0.011 0.000 2.372 151 G HA2 0.346 4.306 3.960 -0.000 0.000 0.283 151 G HA3 0.346 4.306 3.960 -0.000 0.000 0.283 151 G C 0.359 175.258 174.900 -0.002 0.000 1.177 151 G CA -0.157 44.937 45.100 -0.011 0.000 0.842 151 G HN 0.795 nan 8.290 nan 0.000 0.503 152 T N -0.289 114.265 114.554 -0.000 0.000 3.044 152 T HA 0.370 4.720 4.350 -0.000 0.000 0.260 152 T C 1.171 175.872 174.700 0.001 0.000 1.019 152 T CA 0.247 62.348 62.100 0.003 0.000 0.921 152 T CB 0.620 69.493 68.868 0.008 0.000 1.053 152 T HN 0.647 nan 8.240 nan 0.000 0.533 153 G N 0.998 109.796 108.800 -0.002 0.000 2.525 153 G HA2 0.531 4.491 3.960 -0.000 0.000 0.287 153 G HA3 0.531 4.491 3.960 -0.000 0.000 0.287 153 G C 0.003 174.901 174.900 -0.003 0.000 1.350 153 G CA -0.601 44.498 45.100 -0.003 0.000 1.039 153 G HN 0.653 nan 8.290 nan 0.000 0.513 154 K N -0.832 119.567 120.400 -0.003 0.000 2.489 154 K HA 0.158 4.478 4.320 -0.000 0.000 0.278 154 K C 0.955 177.553 176.600 -0.003 0.000 1.000 154 K CA 0.877 57.163 56.287 -0.002 0.000 1.012 154 K CB -0.892 31.607 32.500 -0.002 0.000 0.903 154 K HN 0.933 nan 8.250 nan 0.000 0.485 155 N N -0.413 118.286 118.700 -0.003 0.000 2.922 155 N HA -0.277 4.463 4.740 -0.000 0.000 0.224 155 N C 1.003 176.511 175.510 -0.004 0.000 0.833 155 N CA 2.740 55.788 53.050 -0.003 0.000 1.103 155 N CB -0.771 37.713 38.487 -0.004 0.000 1.000 155 N HN 1.659 nan 8.380 nan 0.000 0.621 156 G N -0.081 108.716 108.800 -0.004 0.000 2.164 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.154 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.154 156 G C -0.047 174.847 174.900 -0.009 0.000 1.014 156 G CA 0.263 45.360 45.100 -0.006 0.000 0.683 156 G HN 0.530 nan 8.290 nan 0.000 0.500 157 R N 0.063 120.557 120.500 -0.009 0.000 2.862 157 R HA 0.280 4.620 4.340 -0.000 0.000 0.267 157 R C -0.543 175.749 176.300 -0.014 0.000 0.995 157 R CA 0.755 56.848 56.100 -0.012 0.000 1.140 157 R CB 0.255 30.549 30.300 -0.010 0.000 1.031 157 R HN 0.230 nan 8.270 nan 0.000 0.459 158 V N 5.010 124.912 119.914 -0.019 0.000 2.487 158 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 158 V C -0.088 175.994 176.094 -0.021 0.000 1.028 158 V CA -0.637 61.649 62.300 -0.023 0.000 0.860 158 V CB 1.497 33.297 31.823 -0.040 0.000 0.991 158 V HN 0.605 nan 8.190 nan 0.000 0.427 159 L N 3.176 124.390 121.223 -0.014 0.000 2.299 159 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 159 L C 1.055 177.920 176.870 -0.007 0.000 1.012 159 L CA -0.795 54.039 54.840 -0.010 0.000 0.816 159 L CB 0.710 42.766 42.059 -0.004 0.000 1.355 159 L HN 0.495 nan 8.230 nan 0.000 0.457 160 K N 0.010 120.408 120.400 -0.003 0.000 2.665 160 K HA 0.054 4.374 4.320 -0.000 0.000 0.214 160 K C -0.043 176.563 176.600 0.010 0.000 1.032 160 K CA 0.530 56.818 56.287 0.001 0.000 1.198 160 K CB 0.260 32.761 32.500 0.002 0.000 0.941 160 K HN 0.616 nan 8.250 nan 0.000 0.491 161 E N -0.438 119.769 120.200 0.011 0.000 2.601 161 E HA 0.036 4.386 4.350 -0.000 0.000 0.219 161 E C -0.020 176.596 176.600 0.027 0.000 0.964 161 E CA 0.059 56.470 56.400 0.018 0.000 1.050 161 E CB 0.901 30.610 29.700 0.014 0.000 1.068 161 E HN 0.257 nan 8.360 nan 0.000 0.496 162 D N -0.325 120.087 120.400 0.021 0.000 2.422 162 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 162 D C 1.543 177.867 176.300 0.039 0.000 1.047 162 D CA 0.113 54.131 54.000 0.030 0.000 0.885 162 D CB 0.351 41.155 40.800 0.007 0.000 1.035 162 D HN 0.036 nan 8.370 nan 0.000 0.502 163 I N 1.816 122.394 120.570 0.013 0.000 2.163 163 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 163 I C -0.087 176.095 176.117 0.108 0.000 1.085 163 I CA 1.013 62.324 61.300 0.019 0.000 1.347 163 I CB -1.317 36.681 38.000 -0.004 0.000 1.044 163 I HN -0.026 nan 8.210 nan 0.000 0.408 164 D N 0.351 120.799 120.400 0.080 0.000 2.274 164 D HA 0.585 5.225 4.640 -0.000 0.000 0.239 164 D C 0.649 177.000 176.300 0.086 0.000 1.104 164 D CA 0.362 54.414 54.000 0.088 0.000 0.840 164 D CB 1.539 42.371 40.800 0.054 0.000 1.100 164 D HN 0.267 nan 8.370 nan 0.000 0.477 165 A N 1.682 124.562 122.820 0.100 0.000 3.742 165 A HA -0.164 4.156 4.320 -0.000 0.000 0.186 165 A C 0.510 178.175 177.584 0.134 0.000 1.219 165 A CA -0.089 52.000 52.037 0.087 0.000 2.068 165 A CB -1.716 17.334 19.000 0.083 0.000 0.461 165 A HN 0.521 nan 8.150 nan 0.000 0.589 166 F N -0.371 119.579 119.950 -0.000 0.000 2.640 166 F HA 0.584 5.111 4.527 -0.000 0.000 0.285 166 F C 1.033 176.833 175.800 -0.000 0.000 1.031 166 F CA 1.879 59.879 58.000 -0.000 0.000 1.240 166 F CB 1.024 40.024 39.000 -0.000 0.000 1.011 166 F HN 1.882 nan 8.300 nan 0.000 0.656 167 L N 0.000 121.359 121.223 0.227 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.905 54.840 0.109 0.000 0.813 167 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502