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 1co7_1_I DATA FIRST_RESID 9 DATA SEQUENCE PYTGPcKARI IRYFYNXXXX LcQTFVYGGc RAKRNNFKSA EDcMR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.016 177.300 -0.473 0.000 1.155 9 P CA 0.000 62.506 63.100 -0.990 0.000 0.800 9 P CB 0.000 30.529 31.700 -1.952 0.000 0.726 10 Y N 0.855 120.898 120.300 -0.429 0.000 2.388 10 Y HA 0.402 4.952 4.550 0.000 0.000 0.328 10 Y C 1.265 177.276 175.900 0.185 0.000 0.963 10 Y CA -0.018 58.029 58.100 -0.089 0.000 1.240 10 Y CB 1.607 40.047 38.460 -0.032 0.000 1.118 10 Y HN 0.430 nan 8.280 nan 0.000 0.484 11 T N 3.796 118.268 114.554 -0.138 0.000 2.821 11 T HA 0.216 4.566 4.350 -0.000 0.000 0.267 11 T C 0.742 175.300 174.700 -0.237 0.000 1.046 11 T CA 1.495 63.595 62.100 -0.001 0.000 1.139 11 T CB -0.744 68.090 68.868 -0.057 0.000 0.871 11 T HN 1.148 nan 8.240 nan 0.000 0.454 12 G N 1.276 109.589 108.800 -0.811 0.000 2.712 12 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.683 12 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.683 12 G C -2.076 172.635 174.900 -0.313 0.000 1.320 12 G CA -0.345 44.376 45.100 -0.632 0.000 0.847 12 G HN 0.133 nan 8.290 nan 0.000 0.553 13 P HA 0.145 nan 4.420 nan 0.000 0.227 13 P C 1.132 178.372 177.300 -0.100 0.000 1.161 13 P CA 0.798 63.844 63.100 -0.090 0.000 0.788 13 P CB 0.062 31.749 31.700 -0.021 0.000 0.822 14 c N 1.224 119.745 118.600 -0.131 0.000 2.656 14 c HA 0.170 4.740 4.570 -0.000 0.000 0.391 14 c C 1.513 175.509 174.090 -0.157 0.000 1.300 14 c CA -0.138 56.107 56.329 -0.140 0.000 2.302 14 c CB -0.169 42.238 42.510 -0.172 0.000 2.655 14 c HN 0.218 nan 8.230 nan 0.000 0.656 15 K N 1.198 121.522 120.400 -0.126 0.000 2.832 15 K HA 0.370 4.690 4.320 -0.000 0.000 0.211 15 K C 0.235 176.766 176.600 -0.114 0.000 1.112 15 K CA -0.061 56.159 56.287 -0.112 0.000 1.108 15 K CB 0.344 32.796 32.500 -0.079 0.000 0.899 15 K HN 0.712 nan 8.250 nan 0.000 0.464 16 A N 1.449 124.177 122.820 -0.153 0.000 2.246 16 A HA 0.392 4.712 4.320 -0.000 0.000 0.291 16 A C -0.069 177.433 177.584 -0.137 0.000 1.103 16 A CA -0.485 51.470 52.037 -0.138 0.000 0.844 16 A CB 0.535 19.437 19.000 -0.163 0.000 1.136 16 A HN 0.321 nan 8.150 nan 0.000 0.500 17 R N 1.246 121.682 120.500 -0.107 0.000 2.494 17 R HA 0.340 4.680 4.340 -0.000 0.000 0.284 17 R C -1.627 174.619 176.300 -0.090 0.000 1.525 17 R CA -0.256 55.787 56.100 -0.095 0.000 1.460 17 R CB 0.035 30.294 30.300 -0.068 0.000 1.134 17 R HN 0.580 nan 8.270 nan 0.000 0.592 18 I N 5.309 125.815 120.570 -0.107 0.000 2.362 18 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 18 I C 0.438 176.480 176.117 -0.125 0.000 0.994 18 I CA -1.115 60.141 61.300 -0.074 0.000 1.158 18 I CB 1.600 39.595 38.000 -0.009 0.000 1.315 18 I HN 0.308 nan 8.210 nan 0.000 0.451 19 I N 6.923 127.411 120.570 -0.136 0.000 2.452 19 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 19 I C 0.670 176.623 176.117 -0.274 0.000 1.079 19 I CA 0.032 61.196 61.300 -0.227 0.000 1.387 19 I CB -0.134 37.762 38.000 -0.173 0.000 1.404 19 I HN 0.402 nan 8.210 nan 0.000 0.522 20 R N 5.067 125.273 120.500 -0.490 0.000 2.888 20 R HA 0.513 4.853 4.340 -0.000 0.000 0.264 20 R C -1.206 174.974 176.300 -0.201 0.000 1.045 20 R CA -0.955 54.929 56.100 -0.358 0.000 0.962 20 R CB 1.711 31.712 30.300 -0.498 0.000 1.210 20 R HN 0.298 nan 8.270 nan 0.000 0.479 21 Y N 0.576 121.056 120.300 0.300 0.000 2.419 21 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 21 Y C 0.198 176.587 175.900 0.814 0.000 1.162 21 Y CA -0.464 57.935 58.100 0.498 0.000 1.174 21 Y CB 1.269 39.923 38.460 0.324 0.000 1.228 21 Y HN 0.489 nan 8.280 nan 0.000 0.473 22 F N 0.218 120.562 119.950 0.656 0.000 2.631 22 F HA 0.502 5.029 4.527 -0.000 0.000 0.308 22 F C -2.108 173.924 175.800 0.385 0.000 1.097 22 F CA -1.981 56.306 58.000 0.478 0.000 0.952 22 F CB 0.786 39.842 39.000 0.093 0.000 1.307 22 F HN 0.398 nan 8.300 nan 0.000 0.450 23 Y N 3.473 123.804 120.300 0.052 0.000 2.336 23 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 23 Y C -0.659 175.106 175.900 -0.225 0.000 1.046 23 Y CA 0.194 58.208 58.100 -0.145 0.000 1.198 23 Y CB 0.434 38.914 38.460 0.033 0.000 1.182 23 Y HN 0.885 nan 8.280 nan 0.000 0.502 30 c N 2.011 120.486 118.600 -0.209 0.000 2.246 30 c HA 0.780 5.350 4.570 -0.000 0.000 0.329 30 c C -0.072 174.005 174.090 -0.022 0.000 1.221 30 c CA -0.240 56.021 56.329 -0.112 0.000 1.697 30 c CB -0.337 42.151 42.510 -0.038 0.000 2.312 30 c HN 0.613 nan 8.230 nan 0.000 0.509 31 Q N 1.200 120.892 119.800 -0.181 0.000 2.495 31 Q HA 0.657 4.997 4.340 -0.000 0.000 0.283 31 Q C -0.167 175.972 176.000 0.231 0.000 1.097 31 Q CA -0.645 55.156 55.803 -0.004 0.000 0.836 31 Q CB 1.623 30.299 28.738 -0.103 0.000 1.426 31 Q HN 0.715 nan 8.270 nan 0.000 0.459 32 T N -1.248 113.431 114.554 0.208 0.000 2.928 32 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 32 T C -0.540 174.403 174.700 0.406 0.000 1.008 32 T CA -0.602 61.578 62.100 0.133 0.000 1.057 32 T CB 0.550 69.310 68.868 -0.180 0.000 1.018 32 T HN 0.534 nan 8.240 nan 0.000 0.493 33 F N -1.050 118.943 119.950 0.073 0.000 2.713 33 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 33 F C -1.838 173.961 175.800 -0.002 0.000 1.141 33 F CA -1.706 56.297 58.000 0.006 0.000 0.939 33 F CB 0.764 39.687 39.000 -0.129 0.000 1.325 33 F HN 0.451 nan 8.300 nan 0.000 0.453 34 V N 3.280 123.167 119.914 -0.046 0.000 2.432 34 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 34 V C -0.911 175.120 176.094 -0.107 0.000 1.046 34 V CA -0.390 61.822 62.300 -0.147 0.000 0.945 34 V CB 0.526 32.320 31.823 -0.047 0.000 0.992 34 V HN 0.735 nan 8.190 nan 0.000 0.471 35 Y N 3.803 123.863 120.300 -0.400 0.000 2.320 35 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 35 Y C 1.227 177.056 175.900 -0.117 0.000 1.055 35 Y CA -0.805 57.165 58.100 -0.217 0.000 1.143 35 Y CB 1.779 40.058 38.460 -0.302 0.000 1.193 35 Y HN 0.620 nan 8.280 nan 0.000 0.477 36 G N 2.481 110.965 108.800 -0.528 0.000 2.470 36 G HA2 0.177 4.137 3.960 -0.000 0.000 0.220 36 G HA3 0.177 4.137 3.960 -0.000 0.000 0.220 36 G C 1.047 175.548 174.900 -0.664 0.000 1.121 36 G CA 0.594 45.387 45.100 -0.511 0.000 0.766 36 G HN 1.711 nan 8.290 nan 0.000 0.553 37 G N -2.197 105.816 108.800 -1.311 0.000 2.205 37 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.180 37 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.180 37 G C 0.273 174.930 174.900 -0.406 0.000 1.004 37 G CA 0.277 44.941 45.100 -0.727 0.000 0.670 37 G HN 1.644 nan 8.290 nan 0.000 0.496 38 c N -2.295 116.068 118.600 -0.395 0.000 3.285 38 c HA 0.827 5.397 4.570 -0.000 0.000 0.325 38 c C 0.574 174.803 174.090 0.230 0.000 1.304 38 c CA -0.478 55.873 56.329 0.036 0.000 1.319 38 c CB 1.223 43.727 42.510 -0.010 0.000 1.640 38 c HN 1.136 nan 8.230 nan 0.000 0.477 39 R N 0.170 120.824 120.500 0.257 0.000 3.264 39 R HA -0.006 4.333 4.340 -0.000 0.000 0.251 39 R C 0.392 176.941 176.300 0.415 0.000 0.971 39 R CA 0.953 57.219 56.100 0.276 0.000 0.658 39 R CB -1.702 28.749 30.300 0.252 0.000 1.095 39 R HN 1.581 nan 8.270 nan 0.000 0.443 40 A N 0.814 123.851 122.820 0.362 0.000 2.386 40 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 40 A C 0.584 178.218 177.584 0.082 0.000 1.082 40 A CA 0.029 52.175 52.037 0.182 0.000 0.789 40 A CB 0.505 19.325 19.000 -0.301 0.000 1.025 40 A HN 0.320 nan 8.150 nan 0.000 0.490 41 K N -0.005 120.425 120.400 0.050 0.000 2.419 41 K HA 0.545 4.865 4.320 -0.000 0.000 0.246 41 K C 1.776 178.307 176.600 -0.116 0.000 1.037 41 K CA -0.119 56.130 56.287 -0.064 0.000 0.982 41 K CB 0.422 32.856 32.500 -0.109 0.000 1.283 41 K HN 0.630 nan 8.250 nan 0.000 0.500 42 R N 0.655 121.079 120.500 -0.126 0.000 2.115 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 42 R C 1.250 177.370 176.300 -0.300 0.000 1.100 42 R CA 1.710 57.707 56.100 -0.172 0.000 0.980 42 R CB -1.141 nan 30.300 nan 0.000 0.875 42 R HN 0.523 nan 8.270 nan 0.000 0.445 43 N N 1.787 120.386 118.700 -0.169 0.000 3.243 43 N HA -0.022 4.718 4.740 -0.000 0.000 0.310 43 N C -1.291 174.149 175.510 -0.117 0.000 1.313 43 N CA -0.184 52.811 53.050 -0.092 0.000 1.204 43 N CB -0.518 38.031 38.487 0.104 0.000 1.483 43 N HN 0.518 nan 8.380 nan 0.000 0.553 44 N N 1.506 119.928 118.700 -0.462 0.000 2.594 44 N HA 0.180 4.920 4.740 -0.000 0.000 0.280 44 N C -1.730 173.521 175.510 -0.432 0.000 1.156 44 N CA -0.275 52.676 53.050 -0.165 0.000 0.831 44 N CB 0.145 38.551 38.487 -0.135 0.000 1.379 44 N HN -0.072 nan 8.380 nan 0.000 0.536 45 F N 1.214 121.306 119.950 0.236 0.000 2.523 45 F HA 0.507 5.034 4.527 -0.000 0.000 0.329 45 F C 1.742 177.662 175.800 0.199 0.000 1.061 45 F CA -0.810 57.295 58.000 0.175 0.000 0.967 45 F CB 1.851 40.952 39.000 0.167 0.000 1.218 45 F HN 0.197 nan 8.300 nan 0.000 0.480 46 K N 0.004 120.601 120.400 0.329 0.000 2.379 46 K HA 0.136 4.455 4.320 -0.000 0.000 0.194 46 K C -0.172 176.604 176.600 0.293 0.000 1.031 46 K CA 0.345 56.782 56.287 0.251 0.000 1.037 46 K CB 0.312 32.902 32.500 0.149 0.000 0.824 46 K HN 0.671 nan 8.250 nan 0.000 0.516 47 S N -2.246 113.589 115.700 0.225 0.000 2.607 47 S HA 0.542 5.012 4.470 -0.000 0.000 0.273 47 S C 0.459 174.767 174.600 -0.487 0.000 1.148 47 S CA -0.628 57.520 58.200 -0.086 0.000 0.833 47 S CB 1.762 64.925 63.200 -0.062 0.000 1.130 47 S HN -0.037 nan 8.310 nan 0.000 0.470 48 A N 1.353 123.596 122.820 -0.961 0.000 1.897 48 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 48 A C 2.102 179.435 177.584 -0.419 0.000 1.181 48 A CA 1.370 52.899 52.037 -0.846 0.000 0.620 48 A CB -1.003 17.555 19.000 -0.737 0.000 0.821 48 A HN 0.937 nan 8.150 nan 0.000 0.443 49 E N 0.585 120.603 120.200 -0.303 0.000 2.070 49 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 49 E C 1.204 177.673 176.600 -0.218 0.000 1.004 49 E CA 1.640 57.917 56.400 -0.205 0.000 0.805 49 E CB -0.824 28.794 29.700 -0.137 0.000 0.744 49 E HN 0.498 nan 8.360 nan 0.000 0.451 50 D N 0.438 120.715 120.400 -0.205 0.000 2.178 50 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 50 D C 2.022 178.001 176.300 -0.534 0.000 0.980 50 D CA 1.014 54.898 54.000 -0.193 0.000 0.842 50 D CB -0.333 40.466 40.800 -0.002 0.000 0.948 50 D HN 0.302 nan 8.370 nan 0.000 0.472 51 c N -0.083 118.053 118.600 -0.772 0.000 2.466 51 c HA -0.022 4.548 4.570 -0.000 0.000 0.278 51 c C 2.394 176.075 174.090 -0.681 0.000 1.288 51 c CA 0.364 55.881 56.329 -1.354 0.000 1.722 51 c CB -0.851 41.254 42.510 -0.674 0.000 2.017 51 c HN 0.253 nan 8.230 nan 0.000 0.488 52 M N 0.834 120.210 119.600 -0.372 0.000 2.394 52 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 52 M C 1.420 177.595 176.300 -0.209 0.000 1.073 52 M CA 0.778 55.955 55.300 -0.207 0.000 1.111 52 M CB -1.433 31.088 32.600 -0.131 0.000 1.401 52 M HN 0.493 nan 8.290 nan 0.000 0.448 53 R N 0.000 120.361 120.500 -0.232 0.000 2.786 53 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 53 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 53 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 53 R HN 0.000 nan 8.270 nan 0.000 0.535