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 2kri_1_B DATA FIRST_RESID 126 DATA SEQUENCE TcGPASFQcN SSTcIPQLWA cDNDPDcEDG SDEWPQRc 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 126 T HA 0.000 nan 4.350 nan 0.000 0.228 126 T C 0.000 174.674 174.700 -0.044 0.000 1.109 126 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 126 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 127 c N 3.928 122.505 118.600 -0.039 0.000 2.335 127 c HA 0.439 nan 4.570 nan 0.000 0.318 127 c C -0.528 173.544 174.090 -0.031 0.000 1.150 127 c CA -1.264 55.041 56.329 -0.039 0.000 1.466 127 c CB -0.275 42.208 42.510 -0.045 0.000 2.024 127 c HN -0.049 8.160 8.230 -0.034 0.000 0.429 128 G N 3.090 111.873 108.800 -0.029 0.000 2.971 128 G HA2 0.466 nan 3.960 nan 0.000 0.235 128 G HA3 0.466 nan 3.960 nan 0.000 0.235 128 G C -1.509 173.384 174.900 -0.012 0.000 1.351 128 G CA -1.113 43.974 45.100 -0.021 0.000 1.039 128 G HN 0.302 8.571 8.290 -0.034 0.000 0.563 129 P HA -0.041 nan 4.420 nan 0.000 0.223 129 P C -0.419 176.887 177.300 0.010 0.000 1.151 129 P CA 1.510 64.612 63.100 0.002 0.000 0.787 129 P CB 0.461 32.162 31.700 0.001 0.000 0.788 130 A N -2.572 120.247 122.820 -0.001 0.000 2.577 130 A HA 0.252 nan 4.320 nan 0.000 0.280 130 A C -1.267 176.313 177.584 -0.007 0.000 1.331 130 A CA -0.232 51.804 52.037 -0.001 0.000 0.935 130 A CB 0.250 19.241 19.000 -0.015 0.000 1.082 130 A HN 0.091 8.199 8.150 -0.010 0.036 0.525 131 S N -0.681 115.025 115.700 0.009 0.000 2.513 131 S HA 0.674 nan 4.470 nan 0.000 0.299 131 S C -1.666 172.993 174.600 0.097 0.000 1.087 131 S CA -1.327 56.882 58.200 0.016 0.000 1.012 131 S CB 2.487 65.671 63.200 -0.026 0.000 1.044 131 S HN -0.546 7.601 8.310 0.012 0.171 0.485 132 F N 4.809 124.738 119.950 -0.035 0.000 2.444 132 F HA 0.252 nan 4.527 nan 0.000 0.342 132 F C -2.298 173.504 175.800 0.004 0.000 1.121 132 F CA -1.532 56.467 58.000 -0.002 0.000 0.997 132 F CB 3.332 42.346 39.000 0.024 0.000 1.130 132 F HN 1.124 9.419 8.300 0.190 0.119 0.454 133 Q N 8.009 127.435 119.800 -0.622 0.000 2.337 133 Q HA 0.271 nan 4.340 nan 0.000 0.255 133 Q C -0.640 174.937 176.000 -0.706 0.000 0.997 133 Q CA -1.142 54.371 55.803 -0.484 0.000 0.925 133 Q CB 0.849 29.409 28.738 -0.296 0.000 1.212 133 Q HN 0.300 8.200 8.270 -0.616 0.000 0.436 134 c N 6.286 124.687 118.600 -0.333 0.000 2.633 134 c HA -0.047 nan 4.570 nan 0.000 0.345 134 c C 1.339 175.388 174.090 -0.067 0.000 1.384 134 c CA -0.210 56.050 56.329 -0.115 0.000 2.418 134 c CB 0.122 42.686 42.510 0.091 0.000 2.425 134 c HN 1.057 9.081 8.230 -0.173 0.103 0.705 135 N N 1.858 120.584 118.700 0.043 0.000 2.459 135 N HA -0.200 nan 4.740 nan 0.000 0.181 135 N C 0.430 175.959 175.510 0.032 0.000 1.046 135 N CA 2.543 55.627 53.050 0.056 0.000 0.904 135 N CB 0.344 38.917 38.487 0.143 0.000 0.964 135 N HN 0.462 8.914 8.380 0.120 0.000 0.444 136 S N -2.616 113.101 115.700 0.029 0.000 2.650 136 S HA 0.028 nan 4.470 nan 0.000 0.219 136 S C 0.109 174.711 174.600 0.003 0.000 0.960 136 S CA 0.732 58.943 58.200 0.019 0.000 0.925 136 S CB 0.027 63.245 63.200 0.029 0.000 0.775 136 S HN -0.272 8.012 8.310 0.043 0.051 0.525 137 S N -3.593 112.097 115.700 -0.015 0.000 2.857 137 S HA -0.369 nan 4.470 nan 0.000 0.268 137 S C -0.897 173.683 174.600 -0.032 0.000 1.297 137 S CA 1.771 59.953 58.200 -0.030 0.000 1.280 137 S CB -0.727 62.462 63.200 -0.018 0.000 1.562 137 S HN -0.101 7.998 8.310 -0.021 0.199 0.661 138 T N 1.575 116.118 114.554 -0.018 0.000 2.899 138 T HA 0.146 nan 4.350 nan 0.000 0.284 138 T C -1.357 173.329 174.700 -0.023 0.000 1.004 138 T CA 0.096 62.190 62.100 -0.009 0.000 1.043 138 T CB 1.785 70.665 68.868 0.020 0.000 1.013 138 T HN -0.711 7.427 8.240 -0.007 0.098 0.518 139 c N 1.969 120.555 118.600 -0.023 0.000 2.369 139 c HA 0.894 nan 4.570 nan 0.000 0.322 139 c C -0.900 173.174 174.090 -0.026 0.000 1.258 139 c CA -1.450 54.862 56.329 -0.028 0.000 1.487 139 c CB 0.786 43.266 42.510 -0.050 0.000 2.165 139 c HN 0.320 8.537 8.230 -0.021 0.000 0.483 140 I N -0.477 120.104 120.570 0.017 0.000 3.023 140 I HA 0.710 nan 4.170 nan 0.000 0.312 140 I C -2.944 173.072 176.117 -0.169 0.000 1.056 140 I CA -3.745 57.493 61.300 -0.104 0.000 1.033 140 I CB 1.269 39.301 38.000 0.054 0.000 1.233 140 I HN 0.848 9.122 8.210 0.106 0.000 0.462 141 P HA -0.071 nan 4.420 nan 0.000 0.266 141 P C -0.058 177.163 177.300 -0.132 0.000 1.195 141 P CA -0.105 62.754 63.100 -0.402 0.000 0.768 141 P CB 0.176 31.399 31.700 -0.796 0.000 0.838 142 Q N 5.222 125.010 119.800 -0.020 0.000 2.234 142 Q HA -0.347 nan 4.340 nan 0.000 0.206 142 Q C 2.085 178.124 176.000 0.065 0.000 0.980 142 Q CA 3.259 59.093 55.803 0.051 0.000 0.869 142 Q CB -0.197 28.571 28.738 0.050 0.000 0.912 142 Q HN 0.542 8.696 8.270 -0.041 0.091 0.436 143 L N -1.626 119.665 121.223 0.113 0.000 2.549 143 L HA -0.158 nan 4.340 nan 0.000 0.229 143 L C 0.316 177.420 176.870 0.391 0.000 1.158 143 L CA 2.094 57.066 54.840 0.221 0.000 0.842 143 L CB -0.023 42.191 42.059 0.259 0.000 0.952 143 L HN 0.048 8.276 8.230 0.052 0.034 0.452 144 W N -3.802 117.474 121.300 -0.039 0.000 3.220 144 W HA 0.145 nan 4.660 nan 0.000 0.328 144 W C -0.676 175.767 176.519 -0.126 0.000 1.205 144 W CA -1.747 55.569 57.345 -0.048 0.000 1.773 144 W CB -0.867 28.590 29.460 -0.004 0.000 1.086 144 W HN -0.411 7.755 8.180 0.317 0.204 0.622 145 A N -0.898 121.906 122.820 -0.026 0.000 2.350 145 A HA -0.014 nan 4.320 nan 0.000 0.293 145 A C -0.243 177.208 177.584 -0.222 0.000 1.231 145 A CA 0.028 51.843 52.037 -0.370 0.000 0.883 145 A CB -0.587 17.993 19.000 -0.701 0.000 1.133 145 A HN -0.543 7.449 8.150 0.026 0.173 0.533 146 c N 4.780 123.273 118.600 -0.178 0.000 3.873 146 c HA -0.276 nan 4.570 nan 0.000 0.302 146 c C -0.130 173.927 174.090 -0.056 0.000 1.266 146 c CA 0.692 56.968 56.329 -0.089 0.000 2.185 146 c CB -2.564 39.892 42.510 -0.089 0.000 1.380 146 c HN 0.544 8.556 8.230 -0.196 0.101 0.623 147 D N 0.235 120.608 120.400 -0.046 0.000 2.513 147 D HA -0.055 nan 4.640 nan 0.000 0.222 147 D C 0.068 176.334 176.300 -0.057 0.000 1.210 147 D CA -0.453 53.518 54.000 -0.048 0.000 0.825 147 D CB 0.961 41.729 40.800 -0.054 0.000 1.037 147 D HN -0.066 8.750 8.370 -0.044 -0.472 0.506 148 N N -0.508 118.167 118.700 -0.042 0.000 2.783 148 N HA -0.453 nan 4.740 nan 0.000 0.247 148 N C -1.909 173.565 175.510 -0.059 0.000 1.089 148 N CA 1.631 54.658 53.050 -0.039 0.000 0.690 148 N CB -0.816 37.650 38.487 -0.035 0.000 0.991 148 N HN 0.182 8.750 8.380 -0.032 -0.207 0.552 149 D N -1.700 118.659 120.400 -0.068 0.000 2.613 149 D HA 0.255 nan 4.640 nan 0.000 0.230 149 D C -2.601 173.662 176.300 -0.061 0.000 1.365 149 D CA -1.817 52.124 54.000 -0.098 0.000 0.976 149 D CB 2.918 43.604 40.800 -0.189 0.000 1.415 149 D HN -0.558 8.190 8.370 -0.051 -0.408 0.589 150 P HA -0.045 nan 4.420 nan 0.000 0.263 150 P C -1.574 175.741 177.300 0.024 0.000 1.247 150 P CA 0.238 63.340 63.100 0.003 0.000 0.876 150 P CB -0.038 31.659 31.700 -0.005 0.000 0.928 151 D N 3.498 123.952 120.400 0.089 0.000 2.490 151 D HA -0.013 nan 4.640 nan 0.000 0.244 151 D C 0.381 176.804 176.300 0.205 0.000 0.979 151 D CA 1.056 55.171 54.000 0.191 0.000 0.924 151 D CB 1.094 42.122 40.800 0.380 0.000 1.075 151 D HN 0.241 9.123 8.370 0.100 -0.452 0.488 152 c N 0.381 119.096 118.600 0.191 0.000 2.657 152 c HA 0.116 nan 4.570 nan 0.000 0.404 152 c C 1.839 175.991 174.090 0.103 0.000 1.291 152 c CA 0.015 56.443 56.329 0.164 0.000 2.218 152 c CB 0.575 43.204 42.510 0.198 0.000 2.687 152 c HN 0.037 8.794 8.230 0.194 -0.411 0.634 153 E N 3.785 124.032 120.200 0.079 0.000 2.118 153 E HA -0.337 nan 4.350 nan 0.000 0.195 153 E C 0.404 177.019 176.600 0.025 0.000 0.992 153 E CA 3.082 59.510 56.400 0.046 0.000 0.804 153 E CB -0.064 29.657 29.700 0.036 0.000 0.741 153 E HN 0.850 9.260 8.360 0.084 0.000 0.458 154 D N -3.658 116.758 120.400 0.027 0.000 2.349 154 D HA -0.000 nan 4.640 nan 0.000 0.214 154 D C 0.655 176.941 176.300 -0.023 0.000 1.063 154 D CA -0.709 53.284 54.000 -0.012 0.000 0.847 154 D CB -0.585 40.207 40.800 -0.015 0.000 0.933 154 D HN -0.386 8.001 8.370 0.049 0.012 0.513 155 G N 1.133 109.953 108.800 0.033 0.000 2.198 155 G HA2 -0.382 nan 3.960 nan 0.000 0.260 155 G HA3 -0.382 nan 3.960 nan 0.000 0.260 155 G C 1.023 175.987 174.900 0.105 0.000 1.025 155 G CA 0.469 45.597 45.100 0.046 0.000 0.769 155 G HN -0.192 7.909 8.290 0.056 0.222 0.507 156 S N -0.332 115.478 115.700 0.184 0.000 2.481 156 S HA -0.211 nan 4.470 nan 0.000 0.231 156 S C 1.087 175.946 174.600 0.433 0.000 0.996 156 S CA 3.023 61.438 58.200 0.357 0.000 0.942 156 S CB -0.262 63.155 63.200 0.362 0.000 0.768 156 S HN -0.273 8.347 8.310 0.156 -0.217 0.520 157 D N -0.509 120.096 120.400 0.342 0.000 2.347 157 D HA -0.098 nan 4.640 nan 0.000 0.215 157 D C -0.194 176.140 176.300 0.055 0.000 0.976 157 D CA 2.049 56.153 54.000 0.174 0.000 0.884 157 D CB -0.180 40.711 40.800 0.150 0.000 0.915 157 D HN 0.446 8.937 8.370 0.285 0.050 0.526 158 E N -2.544 117.736 120.200 0.135 0.000 2.789 158 E HA 0.162 nan 4.350 nan 0.000 0.208 158 E C -1.265 175.457 176.600 0.204 0.000 0.988 158 E CA -1.913 54.550 56.400 0.105 0.000 1.092 158 E CB -0.372 29.364 29.700 0.060 0.000 1.066 158 E HN -0.609 7.687 8.360 0.179 0.172 0.465 159 W N 2.851 124.170 121.300 0.032 0.000 2.316 159 W HA 0.469 nan 4.660 nan 0.000 0.308 159 W C -1.403 175.134 176.519 0.029 0.000 1.106 159 W CA -3.055 54.313 57.345 0.038 0.000 1.262 159 W CB 0.176 29.673 29.460 0.062 0.000 1.233 159 W HN -0.590 7.647 8.180 0.355 0.157 0.447 160 P HA -0.356 nan 4.420 nan 0.000 0.217 160 P C 1.195 178.406 177.300 -0.148 0.000 1.148 160 P CA 2.589 65.713 63.100 0.039 0.000 0.834 160 P CB 0.170 31.921 31.700 0.084 0.000 0.783 161 Q N -3.977 115.540 119.800 -0.472 0.000 2.515 161 Q HA -0.097 nan 4.340 nan 0.000 0.212 161 Q C 0.800 176.500 176.000 -0.499 0.000 0.970 161 Q CA 1.344 56.771 55.803 -0.626 0.000 0.941 161 Q CB -0.802 27.285 28.738 -1.086 0.000 0.998 161 Q HN 0.488 8.326 8.270 -0.668 0.031 0.518 162 R N -3.388 116.931 120.500 -0.302 0.000 2.592 162 R HA 0.230 nan 4.340 nan 0.000 0.439 162 R C -0.668 175.643 176.300 0.019 0.000 0.995 162 R CA -0.309 55.742 56.100 -0.081 0.000 1.141 162 R CB 1.399 31.738 30.300 0.065 0.000 1.495 162 R HN 0.045 7.962 8.270 -0.242 0.208 0.579 163 c N 0.000 118.581 118.600 -0.031 0.000 0.000 163 c HA 0.000 nan 4.570 nan 0.000 0.000 163 c CA 0.000 56.313 56.329 -0.027 0.000 0.000 163 c CB 0.000 42.496 42.510 -0.023 0.000 0.000 163 c HN 0.000 8.100 8.230 -0.074 0.086 0.000