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 1vtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE cAKKRNWcGK TEDcccPMKc VYAWYNEQGS cQSTISALWK Kc 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 1 c HA 0.000 4.571 4.570 0.002 0.000 0.325 1 c C 0.000 174.091 174.090 0.001 0.000 1.270 1 c CA 0.000 56.330 56.329 0.001 0.000 1.963 1 c CB 0.000 42.510 42.510 -0.001 0.000 2.134 2 A N 1.499 124.319 122.820 0.001 0.000 2.479 2 A HA 0.326 4.646 4.320 -0.000 0.000 0.296 2 A C -2.453 175.128 177.584 -0.006 0.000 1.121 2 A CA -0.859 51.178 52.037 0.000 0.000 0.743 2 A CB 2.824 21.828 19.000 0.007 0.000 1.323 2 A HN 0.070 8.221 8.150 0.000 0.000 0.415 3 K N -1.754 118.639 120.400 -0.011 0.000 2.267 3 K HA 0.222 4.533 4.320 -0.015 0.000 0.236 3 K C 0.367 176.954 176.600 -0.022 0.000 1.030 3 K CA -1.602 54.675 56.287 -0.017 0.000 0.930 3 K CB 2.093 34.581 32.500 -0.021 0.000 1.182 3 K HN -0.115 8.289 8.250 -0.011 -0.161 0.474 4 K N 0.392 120.777 120.400 -0.025 0.000 2.382 4 K HA -0.011 4.571 4.320 -0.022 -0.275 0.275 4 K C 0.731 177.303 176.600 -0.046 0.000 1.009 4 K CA 1.308 57.578 56.287 -0.028 0.000 0.970 4 K CB 0.056 32.541 32.500 -0.024 0.000 0.934 4 K HN 0.278 8.514 8.250 -0.023 0.000 0.479 5 R N -3.862 116.606 120.500 -0.053 0.000 3.908 5 R HA -0.479 3.803 4.340 -0.095 0.000 0.381 5 R C -1.066 175.148 176.300 -0.144 0.000 1.135 5 R CA 1.318 57.359 56.100 -0.098 0.000 0.990 5 R CB -2.561 27.679 30.300 -0.100 0.000 1.557 5 R HN 0.385 8.633 8.270 -0.036 0.000 0.535 6 N N -0.898 117.752 118.700 -0.082 0.000 2.422 6 N HA 0.104 4.780 4.740 -0.106 0.000 0.266 6 N C -0.311 175.215 175.510 0.026 0.000 1.007 6 N CA -0.766 52.251 53.050 -0.055 0.000 0.941 6 N CB 1.211 39.690 38.487 -0.014 0.000 1.115 6 N HN -0.630 7.676 8.380 -0.049 0.044 0.492 7 W N 3.546 124.803 121.300 -0.071 0.000 2.314 7 W HA -0.035 4.805 4.660 -0.119 -0.252 0.339 7 W C 0.610 177.079 176.519 -0.084 0.000 1.293 7 W CA -0.280 57.007 57.345 -0.097 0.000 1.288 7 W CB -0.536 28.859 29.460 -0.108 0.000 1.186 7 W HN 0.192 8.385 8.180 0.021 0.000 0.566 8 c N 6.300 124.993 118.600 0.155 0.000 2.358 8 c HA 0.149 4.748 4.570 0.049 0.000 0.354 8 c C -1.798 172.276 174.090 -0.026 0.000 1.183 8 c CA -1.383 54.972 56.329 0.044 0.000 2.150 8 c CB 2.210 44.736 42.510 0.026 0.000 2.361 8 c HN 0.300 8.533 8.230 0.182 0.106 0.535 9 G N 1.221 110.004 108.800 -0.027 0.000 3.078 9 G HA2 0.132 4.046 3.960 -0.077 0.000 0.131 9 G HA3 0.132 4.050 3.960 -0.071 0.000 0.131 9 G C -1.804 173.077 174.900 -0.032 0.000 1.219 9 G CA 0.379 45.446 45.100 -0.056 0.000 1.319 9 G HN 0.099 8.385 8.290 -0.007 0.000 0.653 10 K N 0.010 120.390 120.400 -0.032 0.000 2.170 10 K HA -0.099 4.208 4.320 -0.021 0.000 0.241 10 K C -0.166 176.428 176.600 -0.010 0.000 1.071 10 K CA -0.066 56.208 56.287 -0.021 0.000 0.822 10 K CB -0.311 32.176 32.500 -0.022 0.000 1.097 10 K HN -0.051 8.174 8.250 -0.042 0.000 0.522 11 T N -0.331 114.219 114.554 -0.007 0.000 2.905 11 T HA -0.167 4.183 4.350 0.000 0.000 0.299 11 T C -0.215 174.484 174.700 -0.000 0.000 1.024 11 T CA 1.900 63.999 62.100 -0.002 0.000 1.151 11 T CB 0.068 68.935 68.868 -0.001 0.000 0.987 11 T HN -0.030 8.205 8.240 -0.008 0.000 0.535 12 E N 6.557 126.759 120.200 0.003 0.000 1.964 12 E HA -0.084 4.267 4.350 0.003 0.000 0.242 12 E C -1.399 175.204 176.600 0.005 0.000 1.079 12 E CA 0.125 56.528 56.400 0.004 0.000 1.600 12 E CB 0.625 30.329 29.700 0.006 0.000 3.831 12 E HN 0.247 8.609 8.360 0.004 0.000 0.963 13 D N -0.516 119.888 120.400 0.007 0.000 10.788 13 D HA -0.233 4.412 4.640 0.008 0.000 0.346 13 D C -1.808 174.495 176.300 0.006 0.000 3.133 13 D CA 1.315 55.319 54.000 0.007 0.000 2.671 13 D CB 0.485 41.289 40.800 0.006 0.000 1.209 13 D HN 0.110 8.485 8.370 0.007 0.000 0.941 14 c N -1.748 116.854 118.600 0.004 0.000 2.547 14 c HA 0.180 4.836 4.570 0.002 -0.086 0.411 14 c C 0.015 174.104 174.090 -0.003 0.000 1.424 14 c CA -1.394 54.935 56.329 0.001 0.000 1.848 14 c CB 2.615 45.125 42.510 0.000 0.000 2.062 14 c HN 0.357 8.589 8.230 0.004 0.000 0.504 15 c N 3.477 122.074 118.600 -0.006 0.000 2.200 15 c HA 0.320 4.887 4.570 -0.006 0.000 0.328 15 c C 0.518 174.601 174.090 -0.013 0.000 1.148 15 c CA -0.259 56.065 56.329 -0.008 0.000 1.624 15 c CB -2.224 40.281 42.510 -0.008 0.000 2.167 15 c HN 0.133 8.359 8.230 -0.007 0.000 0.484 16 c N 5.914 124.506 118.600 -0.013 0.000 2.522 16 c HA -0.086 4.530 4.570 -0.027 -0.061 0.394 16 c C -0.088 173.987 174.090 -0.025 0.000 1.359 16 c CA -1.166 55.151 56.329 -0.021 0.000 1.667 16 c CB -1.771 40.728 42.510 -0.017 0.000 2.595 16 c HN 0.594 8.819 8.230 -0.009 0.000 0.604 17 P HA -0.010 4.378 4.420 -0.054 0.000 0.249 17 P C -1.082 176.187 177.300 -0.051 0.000 1.241 17 P CA 0.269 63.336 63.100 -0.055 0.000 0.781 17 P CB 0.201 31.854 31.700 -0.079 0.000 1.088 18 M N -0.035 119.545 119.600 -0.034 0.000 2.269 18 M HA -0.189 4.388 4.480 -0.027 -0.113 0.350 18 M C -0.889 175.400 176.300 -0.019 0.000 1.429 18 M CA 1.630 56.915 55.300 -0.025 0.000 1.063 18 M CB 0.009 32.599 32.600 -0.017 0.000 1.841 18 M HN -0.587 7.511 8.290 -0.029 0.174 0.455 19 K N 4.308 124.699 120.400 -0.015 0.000 2.422 19 K HA 0.271 4.590 4.320 -0.003 0.000 0.251 19 K C -1.038 175.568 176.600 0.011 0.000 0.933 19 K CA -1.855 54.429 56.287 -0.005 0.000 0.798 19 K CB 3.719 36.211 32.500 -0.014 0.000 1.238 19 K HN -0.020 8.103 8.250 -0.016 0.117 0.428 20 c N 4.845 123.457 118.600 0.019 0.000 2.519 20 c HA -0.169 4.419 4.570 0.029 0.000 0.402 20 c C -0.083 174.036 174.090 0.048 0.000 1.475 20 c CA 2.048 58.396 56.329 0.031 0.000 1.504 20 c CB -2.710 39.818 42.510 0.029 0.000 2.454 20 c HN 0.539 8.778 8.230 0.015 0.000 0.615 21 V N 6.828 126.777 119.914 0.058 0.000 3.158 21 V HA 0.347 4.531 4.120 0.107 0.000 0.315 21 V C -1.506 174.666 176.094 0.129 0.000 1.148 21 V CA -1.957 60.400 62.300 0.096 0.000 1.042 21 V CB 3.220 35.093 31.823 0.083 0.000 1.101 21 V HN 0.334 8.437 8.190 0.047 0.116 0.448 22 Y N 0.823 121.157 120.300 0.057 0.000 2.446 22 Y HA 0.152 4.729 4.550 0.045 0.000 0.338 22 Y C -1.319 174.647 175.900 0.110 0.000 1.055 22 Y CA -1.061 57.077 58.100 0.063 0.000 1.101 22 Y CB 2.589 41.082 38.460 0.055 0.000 1.221 22 Y HN 0.082 8.522 8.280 0.266 0.000 0.460 23 A N 7.381 130.267 122.820 0.111 0.000 3.280 23 A HA -0.001 4.587 4.320 0.447 0.000 0.203 23 A C -1.084 176.932 177.584 0.720 0.000 2.143 23 A CA 0.737 52.958 52.037 0.307 0.000 1.168 23 A CB 0.940 19.845 19.000 -0.158 0.000 1.267 23 A HN 0.485 8.273 8.150 -0.604 0.000 0.436 24 W N -5.450 116.060 121.300 0.349 0.000 4.548 24 W HA 0.051 5.007 4.660 0.494 0.000 0.165 24 W C 0.368 177.125 176.519 0.396 0.000 3.454 24 W CA 0.260 57.859 57.345 0.423 0.000 1.250 24 W CB -0.166 29.473 29.460 0.298 0.000 2.050 24 W HN -0.224 7.745 8.180 -0.352 0.000 0.444 25 Y N -2.079 118.264 120.300 0.072 0.000 2.502 25 Y HA -0.109 4.514 4.550 0.122 0.000 0.295 25 Y C -1.281 174.473 175.900 -0.243 0.000 1.193 25 Y CA 0.142 58.224 58.100 -0.030 0.000 1.295 25 Y CB -0.438 38.039 38.460 0.029 0.000 1.059 25 Y HN -0.264 8.260 8.280 0.406 0.000 0.514 26 N N 2.294 120.513 118.700 -0.802 0.000 2.762 26 N HA 0.078 4.343 4.740 -0.792 0.000 0.252 26 N C -0.108 174.966 175.510 -0.727 0.000 1.269 26 N CA -0.078 52.471 53.050 -0.834 0.000 0.799 26 N CB -0.451 37.528 38.487 -0.847 0.000 1.173 26 N HN -0.235 7.772 8.380 -0.593 0.017 0.516 27 E N 2.790 122.606 120.200 -0.641 0.000 2.273 27 E HA -0.471 2.611 4.350 -2.114 0.000 0.198 27 E C 0.572 176.772 176.600 -0.668 0.000 1.002 27 E CA 2.764 58.657 56.400 -0.845 0.000 0.828 27 E CB -0.227 29.364 29.700 -0.183 0.000 0.747 27 E HN 0.492 8.601 8.360 -0.419 0.000 0.491 28 Q N -3.640 115.817 119.800 -0.571 0.000 2.242 28 Q HA -0.400 3.657 4.340 -0.471 0.000 0.211 28 Q C 1.214 177.063 176.000 -0.251 0.000 0.992 28 Q CA 1.781 57.269 55.803 -0.525 0.000 0.889 28 Q CB -0.027 28.038 28.738 -1.121 0.000 0.913 28 Q HN -0.091 7.755 8.270 -0.608 0.059 0.422 29 G N -1.682 106.955 108.800 -0.272 0.000 2.916 29 G HA2 -0.425 3.408 3.960 -0.191 0.000 0.533 29 G HA3 -0.425 3.555 3.960 -0.115 -0.089 0.533 29 G C -1.950 172.997 174.900 0.079 0.000 1.516 29 G CA -0.151 44.871 45.100 -0.129 0.000 0.944 29 G HN -0.151 7.837 8.290 -0.450 0.032 0.555 30 S N -2.579 113.151 115.700 0.051 0.000 2.556 30 S HA 0.678 5.456 4.470 0.073 -0.263 0.271 30 S C 0.233 174.849 174.600 0.028 0.000 1.135 30 S CA -1.711 56.516 58.200 0.045 0.000 0.858 30 S CB 3.236 66.434 63.200 -0.003 0.000 1.114 30 S HN -0.115 8.109 8.310 0.035 0.107 0.468 31 c N 2.867 121.476 118.600 0.015 0.000 2.624 31 c HA -0.062 4.677 4.570 0.013 -0.162 0.397 31 c C -0.565 173.525 174.090 -0.000 0.000 1.331 31 c CA 0.834 57.168 56.329 0.007 0.000 1.716 31 c CB -2.475 40.035 42.510 0.002 0.000 2.452 31 c HN 0.414 8.650 8.230 0.011 0.000 0.586 32 Q N 4.960 124.761 119.800 0.002 0.000 2.309 32 Q HA 0.247 4.582 4.340 -0.008 0.000 0.273 32 Q C -1.125 174.866 176.000 -0.015 0.000 1.040 32 Q CA -1.644 54.157 55.803 -0.003 0.000 0.834 32 Q CB 4.965 33.711 28.738 0.012 0.000 1.345 32 Q HN 0.147 8.421 8.270 0.006 0.000 0.414 33 S N 5.257 120.941 115.700 -0.027 0.000 2.670 33 S HA -0.220 4.331 4.470 -0.054 -0.114 0.308 33 S C 0.351 174.915 174.600 -0.061 0.000 1.232 33 S CA 0.416 58.587 58.200 -0.048 0.000 1.126 33 S CB -0.244 62.926 63.200 -0.049 0.000 0.897 33 S HN 0.351 8.647 8.310 -0.022 0.000 0.508 34 T N 3.521 118.025 114.554 -0.084 0.000 2.913 34 T HA 0.210 4.520 4.350 -0.066 0.000 0.287 34 T C 1.273 175.860 174.700 -0.189 0.000 1.008 34 T CA -1.863 60.176 62.100 -0.101 0.000 1.067 34 T CB 2.195 71.012 68.868 -0.085 0.000 0.996 34 T HN -0.409 7.781 8.240 -0.085 0.000 0.513 35 I N 2.637 123.096 120.570 -0.184 0.000 2.226 35 I HA -0.337 3.670 4.170 -0.272 0.000 0.245 35 I C 1.661 177.388 176.117 -0.649 0.000 1.100 35 I CA 3.127 64.256 61.300 -0.284 0.000 1.374 35 I CB -0.916 37.009 38.000 -0.126 0.000 1.057 35 I HN 0.501 8.644 8.210 -0.112 0.000 0.413 36 S N 0.798 116.178 115.700 -0.534 0.000 2.469 36 S HA -0.204 3.325 4.470 -1.569 0.000 0.238 36 S C 1.484 175.456 174.600 -1.046 0.000 0.998 36 S CA 2.960 60.620 58.200 -0.900 0.000 0.957 36 S CB -1.180 61.915 63.200 -0.175 0.000 0.764 36 S HN 0.105 8.254 8.310 -0.268 0.000 0.514 37 A N 1.893 124.360 122.820 -0.588 0.000 2.125 37 A HA -0.175 3.994 4.320 -0.251 0.000 0.219 37 A C 2.230 179.573 177.584 -0.402 0.000 1.156 37 A CA 2.292 54.111 52.037 -0.364 0.000 0.671 37 A CB -0.798 18.070 19.000 -0.219 0.000 0.794 37 A HN -0.320 7.354 8.150 -0.464 0.198 0.459 38 L N -2.398 118.393 121.223 -0.720 0.000 2.083 38 L HA -0.376 3.828 4.340 -0.228 0.000 0.209 38 L C 2.045 178.902 176.870 -0.022 0.000 1.083 38 L CA 2.617 57.177 54.840 -0.468 0.000 0.752 38 L CB -0.410 41.222 42.059 -0.711 0.000 0.899 38 L HN -0.147 7.285 8.230 -1.036 0.177 0.433 39 W N -2.476 118.830 121.300 0.009 0.000 2.421 39 W HA -0.275 4.390 4.660 0.008 0.000 0.270 39 W C 0.431 176.955 176.519 0.008 0.000 1.233 39 W CA 0.401 57.751 57.345 0.008 0.000 1.226 39 W CB -0.130 29.335 29.460 0.009 0.000 1.121 39 W HN -0.374 6.991 8.180 -1.177 0.108 0.579 40 K N -4.056 116.421 120.400 0.128 0.000 2.934 40 K HA 0.291 4.668 4.320 0.095 0.000 0.210 40 K C -1.047 175.563 176.600 0.017 0.000 1.122 40 K CA -1.663 54.665 56.287 0.069 0.000 1.033 40 K CB -0.164 32.363 32.500 0.044 0.000 0.779 40 K HN -0.561 7.498 8.250 -0.008 0.187 0.459 41 K N 0.820 121.232 120.400 0.020 0.000 2.397 41 K HA -0.378 3.975 4.320 -0.036 -0.054 0.263 41 K C 0.569 177.169 176.600 0.001 0.000 1.143 41 K CA 1.389 57.675 56.287 -0.002 0.000 1.207 41 K CB -0.615 31.899 32.500 0.022 0.000 0.804 41 K HN -0.605 7.548 8.250 0.061 0.134 0.494 42 c N 0.000 118.592 118.600 -0.014 0.000 2.653 42 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 42 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 42 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 42 c HN 0.000 8.212 8.230 -0.029 0.000 0.568