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 2nsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPEDWFTPDT cAYGDSNTAW TTcTTPGQTc YTccSScFDV VGEQAcQMSA DATA SEQUENCE Qc 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 N HA 0.000 4.408 4.740 -0.553 0.000 0.220 1 N C 0.000 174.915 175.510 -0.991 0.000 1.280 1 N CA 0.000 52.707 53.050 -0.572 0.000 0.885 1 N CB 0.000 38.257 38.487 -0.383 0.000 1.341 2 P HA 0.136 3.593 4.420 -1.605 0.000 0.249 2 P C -1.109 175.975 177.300 -0.360 0.000 1.686 2 P CA -0.118 62.610 63.100 -0.620 0.000 0.873 2 P CB -1.722 30.216 31.700 0.397 0.000 1.828 3 E N -0.672 119.181 120.200 -0.578 0.000 2.086 3 E HA -0.166 4.132 4.350 -0.086 0.000 0.190 3 E C 0.494 176.963 176.600 -0.220 0.000 0.975 3 E CA 1.266 57.506 56.400 -0.267 0.000 0.813 3 E CB 0.623 30.176 29.700 -0.245 0.000 0.768 3 E HN 0.022 7.774 8.360 -0.845 0.101 0.457 4 D N -1.700 118.423 120.400 -0.463 0.000 2.323 4 D HA 0.073 4.676 4.640 -0.062 0.000 0.209 4 D C 0.179 176.530 176.300 0.084 0.000 0.973 4 D CA 1.694 55.583 54.000 -0.184 0.000 0.874 4 D CB 0.537 41.274 40.800 -0.105 0.000 0.930 4 D HN -0.347 7.508 8.370 -0.858 0.000 0.521 5 W N -1.756 119.665 121.300 0.202 0.000 3.365 5 W HA 0.181 4.964 4.660 0.205 0.000 0.477 5 W C -0.968 175.828 176.519 0.460 0.000 1.356 5 W CA -2.308 55.207 57.345 0.283 0.000 1.038 5 W CB 0.919 30.543 29.460 0.274 0.000 2.489 5 W HN -0.799 6.914 8.180 -0.540 0.143 0.680 6 F N -3.419 116.981 119.950 0.750 0.000 2.056 6 F HA -0.290 4.766 4.527 0.448 -0.261 0.421 6 F C -1.244 174.680 175.800 0.208 0.000 1.182 6 F CA 0.826 59.118 58.000 0.487 0.000 1.362 6 F CB 0.205 39.467 39.000 0.437 0.000 2.167 6 F HN 0.102 9.116 8.300 1.190 0.000 0.729 7 T N 4.505 118.742 114.554 -0.528 0.000 2.963 7 T HA 0.338 4.393 4.350 -0.492 0.000 0.343 7 T C -1.174 173.044 174.700 -0.804 0.000 1.146 7 T CA -3.675 58.094 62.100 -0.551 0.000 1.016 7 T CB 0.806 69.554 68.868 -0.200 0.000 1.046 7 T HN -0.356 7.685 8.240 -0.332 0.000 0.496 8 P HA 0.209 4.453 4.420 -0.498 -0.123 0.245 8 P C -0.491 176.663 177.300 -0.243 0.000 1.212 8 P CA 0.413 63.169 63.100 -0.575 0.000 0.774 8 P CB 0.330 31.842 31.700 -0.313 0.000 0.999 9 D N -2.272 117.988 120.400 -0.233 0.000 2.349 9 D HA -0.010 4.569 4.640 -0.102 0.000 0.215 9 D C 0.224 176.455 176.300 -0.115 0.000 1.016 9 D CA 1.790 55.711 54.000 -0.132 0.000 0.870 9 D CB 0.051 40.789 40.800 -0.104 0.000 0.917 9 D HN 0.098 8.210 8.370 -0.293 0.082 0.524 10 T N 1.093 115.559 114.554 -0.146 0.000 3.823 10 T HA 0.131 4.426 4.350 -0.092 0.000 0.261 10 T C -1.879 172.745 174.700 -0.127 0.000 0.983 10 T CA -0.402 61.630 62.100 -0.114 0.000 1.151 10 T CB -0.162 68.651 68.868 -0.091 0.000 1.062 10 T HN -0.479 7.477 8.240 -0.208 0.159 0.542 11 c N 0.260 118.779 118.600 -0.135 0.000 3.285 11 c HA 0.331 4.808 4.570 -0.156 0.000 0.325 11 c C -0.580 173.408 174.090 -0.170 0.000 1.304 11 c CA -1.214 55.029 56.329 -0.144 0.000 1.319 11 c CB 1.758 44.218 42.510 -0.083 0.000 1.640 11 c HN -0.591 7.563 8.230 -0.127 0.000 0.477 12 A N 2.559 125.176 122.820 -0.339 0.000 1.902 12 A HA -0.037 4.151 4.320 -0.220 0.000 0.217 12 A C -0.103 177.332 177.584 -0.250 0.000 1.181 12 A CA 1.994 53.799 52.037 -0.388 0.000 0.623 12 A CB 0.296 18.925 19.000 -0.619 0.000 0.818 12 A HN 0.394 8.279 8.150 -0.442 0.000 0.443 13 Y N -3.044 117.304 120.300 0.079 0.000 2.335 13 Y HA 0.031 4.632 4.550 0.085 0.000 0.331 13 Y C 0.506 176.549 175.900 0.238 0.000 1.094 13 Y CA -0.900 57.276 58.100 0.126 0.000 1.253 13 Y CB -0.147 38.381 38.460 0.114 0.000 1.203 13 Y HN -0.310 7.605 8.280 -0.608 0.000 0.508 14 G N 0.089 109.093 108.800 0.339 0.000 3.189 14 G HA2 -0.081 4.028 3.960 0.249 0.000 0.225 14 G HA3 -0.081 3.989 3.960 0.183 0.000 0.225 14 G C -2.214 172.946 174.900 0.434 0.000 1.159 14 G CA -0.707 44.575 45.100 0.303 0.000 0.763 14 G HN 0.392 8.848 8.290 0.277 0.000 0.549 15 D N -1.719 118.923 120.400 0.403 0.000 2.362 15 D HA 0.227 5.004 4.640 0.229 0.000 0.247 15 D C 0.053 175.961 176.300 -0.653 0.000 1.050 15 D CA -1.214 52.848 54.000 0.104 0.000 0.839 15 D CB 2.573 43.368 40.800 -0.007 0.000 1.283 15 D HN -0.769 7.761 8.370 0.380 0.068 0.477 16 S N 1.255 116.390 115.700 -0.942 0.000 2.414 16 S HA -0.341 1.738 4.470 -3.985 0.000 0.227 16 S C 1.315 175.563 174.600 -0.587 0.000 1.022 16 S CA 3.406 60.634 58.200 -1.619 0.000 0.958 16 S CB 0.039 62.961 63.200 -0.462 0.000 0.797 16 S HN 0.493 8.650 8.310 -0.255 0.000 0.493 17 N N 1.411 119.911 118.700 -0.333 0.000 2.047 17 N HA -0.192 4.455 4.740 -0.155 0.000 0.193 17 N C 1.983 177.414 175.510 -0.132 0.000 1.055 17 N CA 3.471 56.415 53.050 -0.176 0.000 0.847 17 N CB -0.876 37.528 38.487 -0.138 0.000 1.038 17 N HN 0.093 8.299 8.380 -0.289 0.000 0.427 18 T N 0.855 115.306 114.554 -0.172 0.000 2.759 18 T HA -0.359 3.900 4.350 -0.151 0.000 0.269 18 T C 1.211 175.718 174.700 -0.322 0.000 1.042 18 T CA 4.458 66.437 62.100 -0.201 0.000 1.140 18 T CB -0.387 68.375 68.868 -0.176 0.000 0.864 18 T HN 0.088 8.229 8.240 -0.165 0.000 0.455 19 A N 1.869 124.491 122.820 -0.331 0.000 1.835 19 A HA -0.282 3.757 4.320 -0.468 0.000 0.215 19 A C 1.319 178.866 177.584 -0.062 0.000 1.199 19 A CA 3.286 55.163 52.037 -0.268 0.000 0.615 19 A CB -0.867 17.945 19.000 -0.314 0.000 0.838 19 A HN -0.329 7.589 8.150 -0.373 0.009 0.444 20 W N -0.552 120.693 121.300 -0.091 0.000 2.317 20 W HA -0.343 4.612 4.660 0.491 0.000 0.318 20 W C 1.996 178.545 176.519 0.049 0.000 1.227 20 W CA 3.157 60.621 57.345 0.198 0.000 1.269 20 W CB -0.576 29.033 29.460 0.248 0.000 1.155 20 W HN 0.111 8.235 8.180 0.098 0.114 0.484 21 T N 2.523 117.277 114.554 0.333 0.000 2.607 21 T HA -0.369 4.168 4.350 0.312 0.000 0.267 21 T C 2.544 177.260 174.700 0.026 0.000 1.049 21 T CA 4.373 66.582 62.100 0.183 0.000 1.162 21 T CB 0.048 68.951 68.868 0.059 0.000 0.863 21 T HN 0.447 8.715 8.240 0.240 0.116 0.424 22 T N 3.138 117.620 114.554 -0.120 0.000 2.946 22 T HA -0.320 3.958 4.350 -0.120 0.000 0.271 22 T C 1.056 175.707 174.700 -0.082 0.000 1.104 22 T CA 3.703 65.687 62.100 -0.193 0.000 1.114 22 T CB 0.007 68.539 68.868 -0.560 0.000 0.867 22 T HN 0.449 8.429 8.240 -0.196 0.142 0.513 23 c N -0.302 118.271 118.600 -0.045 0.000 2.492 23 c HA 0.010 4.597 4.570 0.029 0.000 0.279 23 c C 1.474 175.535 174.090 -0.047 0.000 1.335 23 c CA 0.563 56.884 56.329 -0.015 0.000 1.734 23 c CB -0.001 42.512 42.510 0.005 0.000 2.027 23 c HN -0.205 7.886 8.230 -0.031 0.120 0.496 24 T N -0.105 114.415 114.554 -0.057 0.000 3.820 24 T HA -0.054 4.260 4.350 -0.061 0.000 0.224 24 T C -0.616 174.095 174.700 0.019 0.000 0.869 24 T CA 0.199 62.281 62.100 -0.029 0.000 0.932 24 T CB -1.445 67.443 68.868 0.033 0.000 1.259 24 T HN 0.203 8.228 8.240 -0.022 0.202 0.676 25 T N -0.175 114.387 114.554 0.013 0.000 2.883 25 T HA 0.338 4.702 4.350 0.025 0.000 0.296 25 T C -2.690 172.026 174.700 0.026 0.000 1.117 25 T CA -3.387 58.725 62.100 0.021 0.000 1.006 25 T CB 1.907 70.783 68.868 0.013 0.000 1.191 25 T HN -0.401 7.757 8.240 0.008 0.087 0.508 26 P HA 0.125 4.561 4.420 0.028 0.000 0.282 26 P C -1.223 176.094 177.300 0.029 0.000 1.274 26 P CA -0.017 63.099 63.100 0.026 0.000 0.770 26 P CB -0.075 31.637 31.700 0.021 0.000 0.867 27 G N 2.753 111.573 108.800 0.033 0.000 2.578 27 G HA2 -0.002 3.977 3.960 0.031 0.000 0.302 27 G HA3 -0.002 3.984 3.960 0.043 0.000 0.302 27 G C -0.332 174.590 174.900 0.036 0.000 1.243 27 G CA 0.851 45.972 45.100 0.036 0.000 0.843 27 G HN -0.354 7.957 8.290 0.034 0.000 0.486 28 Q N -1.565 118.258 119.800 0.039 0.000 2.324 28 Q HA 0.140 4.498 4.340 0.030 0.000 0.207 28 Q C 0.343 176.373 176.000 0.050 0.000 0.928 28 Q CA 1.147 56.972 55.803 0.036 0.000 0.890 28 Q CB 0.977 29.732 28.738 0.029 0.000 1.001 28 Q HN 0.192 8.487 8.270 0.041 0.000 0.517 29 T N -3.784 110.805 114.554 0.058 0.000 3.327 29 T HA 0.334 4.735 4.350 0.085 0.000 0.244 29 T C 0.270 175.020 174.700 0.084 0.000 1.074 29 T CA -1.874 60.270 62.100 0.072 0.000 1.156 29 T CB 0.303 69.204 68.868 0.056 0.000 1.087 29 T HN -0.420 7.854 8.240 0.056 0.000 0.575 30 c N 2.134 120.788 118.600 0.090 0.000 2.476 30 c HA -0.152 4.457 4.570 0.066 0.000 0.278 30 c C 0.432 174.580 174.090 0.098 0.000 1.274 30 c CA 1.384 57.762 56.329 0.082 0.000 1.713 30 c CB -1.084 41.467 42.510 0.070 0.000 2.039 30 c HN 0.474 8.703 8.230 0.087 0.053 0.484 31 Y N -2.555 117.743 120.300 -0.002 0.000 2.500 31 Y HA 0.059 4.596 4.550 -0.022 0.000 0.270 31 Y C 0.390 176.297 175.900 0.013 0.000 1.134 31 Y CA 1.229 59.324 58.100 -0.008 0.000 1.293 31 Y CB -0.384 38.065 38.460 -0.018 0.000 1.063 31 Y HN -0.034 8.395 8.280 0.248 0.000 0.534 32 T N 0.024 114.677 114.554 0.164 0.000 3.035 32 T HA -0.073 4.349 4.350 0.119 0.000 0.259 32 T C -0.115 174.600 174.700 0.025 0.000 1.078 32 T CA 3.188 65.351 62.100 0.104 0.000 1.132 32 T CB 0.545 69.481 68.868 0.113 0.000 0.900 32 T HN -0.236 8.026 8.240 0.168 0.078 0.480 33 c N -1.959 116.659 118.600 0.029 0.000 2.446 33 c HA -0.008 4.567 4.570 0.009 0.000 0.277 33 c C 2.540 176.621 174.090 -0.014 0.000 1.275 33 c CA 1.161 57.502 56.329 0.020 0.000 1.727 33 c CB -1.209 41.348 42.510 0.077 0.000 2.010 33 c HN -0.358 7.804 8.230 0.051 0.098 0.486 34 c N 1.492 120.096 118.600 0.006 0.000 2.411 34 c HA -0.236 4.498 4.570 0.273 0.000 0.279 34 c C 2.266 176.447 174.090 0.151 0.000 1.288 34 c CA 3.870 60.314 56.329 0.192 0.000 1.764 34 c CB -1.901 40.636 42.510 0.046 0.000 1.974 34 c HN -0.011 8.204 8.230 -0.025 0.000 0.498 35 S N -2.327 113.362 115.700 -0.018 0.000 2.607 35 S HA -0.174 4.540 4.470 0.013 -0.236 0.224 35 S C 0.321 174.924 174.600 0.006 0.000 0.969 35 S CA 1.519 59.714 58.200 -0.008 0.000 0.927 35 S CB -1.053 62.132 63.200 -0.026 0.000 0.772 35 S HN 0.030 8.168 8.310 -0.071 0.129 0.533 36 S N -0.235 115.455 115.700 -0.017 0.000 3.009 36 S HA 0.155 4.607 4.470 -0.031 0.000 0.254 36 S C -2.221 172.321 174.600 -0.096 0.000 1.004 36 S CA -0.116 58.057 58.200 -0.044 0.000 1.119 36 S CB 1.195 64.369 63.200 -0.043 0.000 1.075 36 S HN 0.263 8.310 8.310 -0.025 0.247 0.618 37 c N -1.104 117.393 118.600 -0.173 0.000 3.596 37 c HA 0.286 4.743 4.570 -0.189 0.000 0.268 37 c C -2.132 171.559 174.090 -0.665 0.000 1.912 37 c CA -0.278 55.834 56.329 -0.363 0.000 1.721 37 c CB 0.323 42.593 42.510 -0.401 0.000 3.328 37 c HN -0.616 7.428 8.230 -0.119 0.114 0.500 38 F N -3.161 116.878 119.950 0.149 0.000 2.779 38 F HA 0.127 4.809 4.527 0.259 0.000 0.316 38 F C -1.897 173.950 175.800 0.079 0.000 1.164 38 F CA -1.360 56.742 58.000 0.171 0.000 0.924 38 F CB 3.240 42.328 39.000 0.147 0.000 1.348 38 F HN -0.916 7.407 8.300 0.038 0.000 0.467 39 D N -0.850 119.741 120.400 0.318 0.000 2.799 39 D HA 0.054 4.765 4.640 0.119 0.000 0.267 39 D C -0.295 176.060 176.300 0.093 0.000 1.468 39 D CA 1.561 55.656 54.000 0.160 0.000 1.077 39 D CB 1.542 42.432 40.800 0.150 0.000 1.065 39 D HN 0.068 8.688 8.370 0.415 0.000 0.359 40 V N -2.573 117.371 119.914 0.050 0.000 3.141 40 V HA 0.081 4.183 4.120 -0.029 0.000 0.225 40 V C 0.894 176.893 176.094 -0.157 0.000 1.352 40 V CA 0.894 63.173 62.300 -0.035 0.000 1.316 40 V CB 0.770 32.579 31.823 -0.022 0.000 1.126 40 V HN -0.347 7.889 8.190 0.077 0.000 0.493 41 V N 1.496 121.266 119.914 -0.240 0.000 2.323 41 V HA -0.193 3.612 4.120 -0.524 0.000 0.244 41 V C 1.664 177.238 176.094 -0.868 0.000 1.041 41 V CA 4.413 66.329 62.300 -0.640 0.000 1.025 41 V CB -1.036 30.241 31.823 -0.909 0.000 0.656 41 V HN -0.204 7.917 8.190 -0.115 0.000 0.451 42 G N -1.654 106.875 108.800 -0.453 0.000 2.442 42 G HA2 -0.239 3.489 3.960 -0.387 0.000 0.219 42 G HA3 -0.239 3.834 3.960 0.187 0.000 0.219 42 G C 1.592 175.813 174.900 -1.132 0.000 1.141 42 G CA 2.299 47.087 45.100 -0.520 0.000 0.763 42 G HN 0.146 8.407 8.290 -0.048 0.000 0.554 43 E N 1.171 121.158 120.200 -0.354 0.000 2.051 43 E HA -0.181 4.056 4.350 -0.187 0.000 0.189 43 E C 2.032 178.416 176.600 -0.359 0.000 0.979 43 E CA 2.904 59.160 56.400 -0.239 0.000 0.803 43 E CB -0.065 29.613 29.700 -0.036 0.000 0.761 43 E HN 0.091 8.374 8.360 -0.119 0.006 0.451 44 Q N -0.966 118.651 119.800 -0.305 0.000 2.224 44 Q HA -0.174 4.242 4.340 -0.190 -0.190 0.203 44 Q C 2.162 177.985 176.000 -0.294 0.000 0.970 44 Q CA 2.565 58.217 55.803 -0.251 0.000 0.865 44 Q CB -0.519 28.098 28.738 -0.202 0.000 0.922 44 Q HN 0.334 8.313 8.270 -0.277 0.125 0.445 45 A N -1.649 120.910 122.820 -0.435 0.000 1.975 45 A HA 0.008 4.213 4.320 -0.191 0.000 0.215 45 A C 1.555 178.941 177.584 -0.331 0.000 1.170 45 A CA 2.218 54.073 52.037 -0.304 0.000 0.656 45 A CB -0.368 18.327 19.000 -0.508 0.000 0.821 45 A HN 0.693 8.280 8.150 -0.566 0.223 0.449 46 c N -0.631 117.486 118.600 -0.804 0.000 2.495 46 c HA -0.107 3.482 4.570 -1.635 0.000 0.275 46 c C 1.838 175.609 174.090 -0.532 0.000 1.392 46 c CA 1.952 57.619 56.329 -1.102 0.000 1.766 46 c CB -1.749 40.066 42.510 -1.159 0.000 1.933 46 c HN -0.065 7.469 8.230 -0.823 0.201 0.519 47 Q N 1.212 120.783 119.800 -0.381 0.000 2.002 47 Q HA -0.414 3.770 4.340 -0.261 0.000 0.204 47 Q C 1.639 177.626 176.000 -0.021 0.000 0.988 47 Q CA 3.281 58.979 55.803 -0.174 0.000 0.843 47 Q CB -0.193 28.487 28.738 -0.096 0.000 0.908 47 Q HN 0.334 8.137 8.270 -0.401 0.226 0.420 48 M N -4.396 115.175 119.600 -0.049 0.000 2.175 48 M HA -0.183 4.313 4.480 0.027 0.000 0.264 48 M C 1.421 177.727 176.300 0.011 0.000 1.063 48 M CA 2.480 57.781 55.300 0.001 0.000 1.119 48 M CB 0.545 33.147 32.600 0.002 0.000 1.377 48 M HN -0.777 7.458 8.290 -0.092 0.000 0.415 49 S N -1.279 114.412 115.700 -0.014 0.000 2.356 49 S HA -0.118 4.424 4.470 0.119 0.000 0.223 49 S C 0.332 174.922 174.600 -0.016 0.000 1.032 49 S CA 1.626 59.857 58.200 0.051 0.000 1.005 49 S CB 0.734 64.047 63.200 0.189 0.000 0.867 49 S HN -0.731 7.534 8.310 -0.076 0.000 0.449 50 A N 1.691 124.438 122.820 -0.122 0.000 2.550 50 A HA -0.177 4.090 4.320 -0.087 0.000 0.263 50 A C -0.630 176.969 177.584 0.025 0.000 1.065 50 A CA 1.251 53.252 52.037 -0.060 0.000 0.786 50 A CB 0.020 18.999 19.000 -0.035 0.000 0.985 50 A HN 0.238 8.104 8.150 -0.228 0.147 0.518 51 Q N 3.515 123.331 119.800 0.026 0.000 2.735 51 Q HA 0.146 4.506 4.340 0.033 0.000 0.380 51 Q C -1.153 174.865 176.000 0.030 0.000 1.060 51 Q CA -0.650 55.172 55.803 0.032 0.000 1.025 51 Q CB -1.106 27.653 28.738 0.035 0.000 1.350 51 Q HN 0.496 8.777 8.270 0.019 0.000 0.424 52 c N 0.000 118.623 118.600 0.039 0.000 2.653 52 c HA 0.000 4.583 4.570 0.022 0.000 0.325 52 c CA 0.000 56.348 56.329 0.031 0.000 1.963 52 c CB 0.000 42.541 42.510 0.052 0.000 2.134 52 c HN 0.000 8.200 8.230 0.058 0.065 0.568