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 1vqm_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.281 176.300 -0.032 0.000 0.893 4 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 4 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 5 E N 0.538 120.714 120.200 -0.039 0.000 2.221 5 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 5 E C -0.942 175.665 176.600 0.012 0.000 0.933 5 E CA -0.674 55.723 56.400 -0.006 0.000 0.809 5 E CB 2.229 31.922 29.700 -0.012 0.000 1.190 5 E HN 0.425 nan 8.360 nan 0.000 0.406 6 C N 3.248 122.579 119.300 0.051 0.000 2.566 6 C HA 0.086 4.546 4.460 -0.000 0.000 0.393 6 C C 1.077 176.096 174.990 0.049 0.000 1.309 6 C CA -0.457 58.612 59.018 0.086 0.000 1.801 6 C CB -0.823 27.012 27.740 0.159 0.000 2.493 6 C HN 0.710 nan 8.230 nan 0.000 0.575 7 D N 2.636 123.041 120.400 0.008 0.000 2.389 7 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 7 D C 0.924 177.230 176.300 0.011 0.000 0.974 7 D CA 1.445 55.432 54.000 -0.022 0.000 0.923 7 D CB 0.128 40.892 40.800 -0.059 0.000 0.892 7 D HN 0.895 nan 8.370 nan 0.000 0.518 8 Y N 0.161 120.421 120.300 -0.065 0.000 2.439 8 Y HA -0.044 4.506 4.550 -0.000 0.000 0.281 8 Y C 2.466 178.364 175.900 -0.003 0.000 1.145 8 Y CA 0.869 58.976 58.100 0.011 0.000 1.252 8 Y CB -0.354 38.216 38.460 0.182 0.000 1.271 8 Y HN 0.111 nan 8.280 nan 0.000 0.516 9 C N -0.534 118.833 119.300 0.112 0.000 2.634 9 C HA 0.591 5.051 4.460 -0.000 0.000 0.268 9 C C 1.988 176.945 174.990 -0.055 0.000 1.322 9 C CA 0.555 59.541 59.018 -0.055 0.000 1.737 9 C CB -0.164 27.665 27.740 0.148 0.000 1.976 9 C HN 0.936 nan 8.230 nan 0.000 0.547 10 G N 0.998 109.799 108.800 0.001 0.000 2.258 10 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 10 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 10 G C 0.374 175.288 174.900 0.024 0.000 1.006 10 G CA 0.831 45.925 45.100 -0.009 0.000 0.620 10 G HN 1.182 nan 8.290 nan 0.000 0.511 11 T N 0.229 114.819 114.554 0.060 0.000 2.734 11 T HA 0.444 4.794 4.350 -0.000 0.000 0.314 11 T C -0.037 174.698 174.700 0.058 0.000 1.057 11 T CA 0.334 62.474 62.100 0.067 0.000 1.047 11 T CB 1.125 70.053 68.868 0.101 0.000 0.991 11 T HN 0.200 nan 8.240 nan 0.000 0.540 12 D N 0.638 121.067 120.400 0.048 0.000 2.345 12 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 12 D C 0.164 176.495 176.300 0.052 0.000 1.108 12 D CA -0.140 53.882 54.000 0.038 0.000 0.894 12 D CB 0.899 41.715 40.800 0.026 0.000 1.203 12 D HN 0.501 nan 8.370 nan 0.000 0.430 13 I N 1.702 122.301 120.570 0.048 0.000 2.312 13 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 13 I C 0.770 176.916 176.117 0.048 0.000 1.031 13 I CA -0.608 60.729 61.300 0.062 0.000 1.293 13 I CB 0.747 38.790 38.000 0.072 0.000 1.403 13 I HN 0.250 nan 8.210 nan 0.000 0.484 14 E N 10.684 130.914 120.200 0.050 0.000 2.585 14 E HA 0.026 4.376 4.350 -0.000 0.000 0.252 14 E C -2.147 174.476 176.600 0.039 0.000 0.981 14 E CA -1.004 55.420 56.400 0.040 0.000 0.943 14 E CB 0.390 30.113 29.700 0.040 0.000 0.923 14 E HN 0.218 nan 8.360 nan 0.000 0.486 15 P HA 0.067 nan 4.420 nan 0.000 0.266 15 P C 0.315 177.634 177.300 0.032 0.000 1.195 15 P CA 0.835 63.953 63.100 0.029 0.000 0.768 15 P CB 0.688 32.400 31.700 0.021 0.000 0.838 16 G N 0.681 109.502 108.800 0.035 0.000 2.212 16 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.255 16 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.255 16 G C 0.017 174.941 174.900 0.039 0.000 1.062 16 G CA 0.213 45.333 45.100 0.034 0.000 0.815 16 G HN 0.790 nan 8.290 nan 0.000 0.497 17 T N -1.530 113.054 114.554 0.051 0.000 2.762 17 T HA 0.880 5.230 4.350 -0.000 0.000 0.301 17 T C 0.604 175.351 174.700 0.079 0.000 1.299 17 T CA 1.051 63.185 62.100 0.057 0.000 1.005 17 T CB 1.584 70.484 68.868 0.054 0.000 1.377 17 T HN 2.187 nan 8.240 nan 0.000 0.504 18 G N 0.972 109.823 108.800 0.085 0.000 2.828 18 G HA2 0.030 3.990 3.960 -0.000 0.000 0.463 18 G HA3 0.030 3.990 3.960 -0.000 0.000 0.463 18 G C -0.602 174.369 174.900 0.119 0.000 1.394 18 G CA -0.213 44.958 45.100 0.117 0.000 0.862 18 G HN 0.926 nan 8.290 nan 0.000 0.540 19 T N 0.273 114.923 114.554 0.159 0.000 2.906 19 T HA 0.686 5.036 4.350 -0.000 0.000 0.295 19 T C -0.030 174.771 174.700 0.169 0.000 1.075 19 T CA -0.318 61.869 62.100 0.146 0.000 1.005 19 T CB 1.883 70.830 68.868 0.132 0.000 1.136 19 T HN 0.856 nan 8.240 nan 0.000 0.498 20 M N 3.060 122.710 119.600 0.083 0.000 2.181 20 M HA 0.586 5.066 4.480 -0.000 0.000 0.323 20 M C -1.805 174.534 176.300 0.065 0.000 1.004 20 M CA -0.914 54.351 55.300 -0.059 0.000 0.941 20 M CB 0.923 33.367 32.600 -0.261 0.000 1.579 20 M HN 0.659 nan 8.290 nan 0.000 0.427 21 F N 5.895 125.830 119.950 -0.026 0.000 2.405 21 F HA 0.513 5.040 4.527 -0.000 0.000 0.355 21 F C -1.120 174.605 175.800 -0.125 0.000 1.121 21 F CA -0.527 57.449 58.000 -0.039 0.000 1.112 21 F CB 0.982 40.019 39.000 0.061 0.000 1.126 21 F HN 0.257 nan 8.300 nan 0.000 0.481 22 V N 7.131 126.605 119.914 -0.735 0.000 2.334 22 V HA 0.165 4.285 4.120 -0.000 0.000 0.267 22 V C 0.512 176.109 176.094 -0.829 0.000 1.040 22 V CA -0.703 61.263 62.300 -0.557 0.000 0.866 22 V CB -0.134 31.499 31.823 -0.317 0.000 1.019 22 V HN 0.675 nan 8.190 nan 0.000 0.468 23 H N 3.174 121.953 119.070 -0.484 0.000 2.895 23 H HA 0.022 4.578 4.556 -0.000 0.000 0.371 23 H C 1.247 176.468 175.328 -0.179 0.000 1.219 23 H CA 0.462 56.349 56.048 -0.268 0.000 1.431 23 H CB 1.298 31.060 29.762 -0.000 0.000 1.414 23 H HN 0.551 nan 8.280 nan 0.000 0.617 24 K N 0.792 121.226 120.400 0.057 0.000 2.063 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 24 K C 1.008 177.623 176.600 0.025 0.000 1.048 24 K CA 2.038 58.340 56.287 0.025 0.000 0.928 24 K CB -0.052 32.485 32.500 0.061 0.000 0.713 24 K HN 0.629 nan 8.250 nan 0.000 0.442 25 D N -1.570 118.860 120.400 0.051 0.000 2.363 25 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 25 D C 1.071 177.380 176.300 0.015 0.000 1.020 25 D CA 0.921 54.936 54.000 0.026 0.000 0.892 25 D CB 0.283 41.095 40.800 0.019 0.000 0.900 25 D HN 0.472 nan 8.370 nan 0.000 0.531 26 G N -0.597 108.212 108.800 0.016 0.000 2.195 26 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.224 26 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.224 26 G C 0.618 175.529 174.900 0.019 0.000 0.990 26 G CA 0.212 45.312 45.100 0.001 0.000 0.639 26 G HN 0.797 nan 8.290 nan 0.000 0.514 27 A N -0.388 122.460 122.820 0.047 0.000 2.387 27 A HA 0.657 4.977 4.320 -0.000 0.000 0.251 27 A C 0.574 178.244 177.584 0.143 0.000 1.113 27 A CA 1.574 53.642 52.037 0.051 0.000 0.794 27 A CB 0.360 19.322 19.000 -0.063 0.000 1.069 27 A HN 0.971 nan 8.150 nan 0.000 0.506 28 T N 0.596 115.238 114.554 0.147 0.000 2.971 28 T HA 0.560 4.910 4.350 -0.000 0.000 0.304 28 T C -0.909 173.871 174.700 0.133 0.000 1.038 28 T CA -0.228 61.943 62.100 0.118 0.000 1.007 28 T CB 1.527 70.407 68.868 0.019 0.000 1.055 28 T HN 0.622 nan 8.240 nan 0.000 0.451 29 T N 3.117 117.729 114.554 0.097 0.000 2.815 29 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 29 T C -0.777 173.764 174.700 -0.265 0.000 1.000 29 T CA -0.641 61.433 62.100 -0.043 0.000 0.958 29 T CB 0.314 69.184 68.868 0.005 0.000 0.944 29 T HN 0.491 nan 8.240 nan 0.000 0.442 30 H N 2.208 121.169 119.070 -0.182 0.000 2.782 30 H HA 0.419 4.975 4.556 -0.000 0.000 0.285 30 H C -0.586 174.634 175.328 -0.180 0.000 1.093 30 H CA -0.236 55.757 56.048 -0.092 0.000 1.410 30 H CB 0.043 29.792 29.762 -0.022 0.000 1.439 30 H HN 0.474 nan 8.280 nan 0.000 0.469 31 F N 1.297 121.342 119.950 0.158 0.000 2.421 31 F HA 0.149 4.676 4.527 -0.000 0.000 0.337 31 F C 1.301 177.169 175.800 0.113 0.000 1.105 31 F CA -0.822 57.250 58.000 0.119 0.000 1.049 31 F CB 1.087 40.111 39.000 0.040 0.000 1.139 31 F HN 0.694 nan 8.300 nan 0.000 0.479 32 C N -0.718 118.771 119.300 0.314 0.000 2.563 32 C HA 0.415 4.875 4.460 -0.000 0.000 0.268 32 C C 0.643 175.734 174.990 0.168 0.000 1.365 32 C CA 0.306 59.449 59.018 0.209 0.000 1.754 32 C CB -1.630 26.220 27.740 0.184 0.000 1.932 32 C HN 0.748 nan 8.230 nan 0.000 0.536 33 S N -0.418 115.386 115.700 0.174 0.000 2.615 33 S HA 0.441 4.911 4.470 -0.000 0.000 0.268 33 S C 0.404 175.002 174.600 -0.003 0.000 1.146 33 S CA 0.347 58.595 58.200 0.079 0.000 0.818 33 S CB 0.737 63.979 63.200 0.071 0.000 1.111 33 S HN 0.749 nan 8.310 nan 0.000 0.465 34 S N 0.948 116.617 115.700 -0.052 0.000 2.383 34 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 34 S C 1.703 176.218 174.600 -0.142 0.000 1.026 34 S CA 1.195 59.319 58.200 -0.126 0.000 0.981 34 S CB -0.768 62.373 63.200 -0.099 0.000 0.818 34 S HN 0.810 nan 8.310 nan 0.000 0.472 35 K N 0.641 120.992 120.400 -0.082 0.000 2.044 35 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 35 K C 2.134 178.715 176.600 -0.031 0.000 1.049 35 K CA 1.925 58.170 56.287 -0.071 0.000 0.927 35 K CB -0.642 31.805 32.500 -0.089 0.000 0.713 35 K HN 0.512 nan 8.250 nan 0.000 0.443 36 C N 1.041 120.358 119.300 0.030 0.000 2.446 36 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 36 C C 2.353 177.045 174.990 -0.497 0.000 1.275 36 C CA 0.721 59.727 59.018 -0.020 0.000 1.727 36 C CB -0.747 27.181 27.740 0.313 0.000 2.010 36 C HN 0.586 nan 8.230 nan 0.000 0.486 37 E N 1.042 120.873 120.200 -0.615 0.000 2.038 37 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 37 E C 1.872 178.092 176.600 -0.634 0.000 1.000 37 E CA 1.208 56.950 56.400 -1.097 0.000 0.803 37 E CB -0.266 28.870 29.700 -0.940 0.000 0.750 37 E HN 0.597 nan 8.360 nan 0.000 0.448 38 N N 0.921 119.389 118.700 -0.386 0.000 2.149 38 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 38 N C 1.432 176.835 175.510 -0.178 0.000 1.019 38 N CA 1.139 54.042 53.050 -0.243 0.000 0.857 38 N CB -0.388 38.003 38.487 -0.160 0.000 0.997 38 N HN 0.166 nan 8.380 nan 0.000 0.426 39 N N 0.700 119.304 118.700 -0.160 0.000 2.270 39 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 39 N C 1.712 177.186 175.510 -0.060 0.000 1.016 39 N CA 1.039 54.078 53.050 -0.017 0.000 0.870 39 N CB -0.133 38.477 38.487 0.204 0.000 0.979 39 N HN 0.224 nan 8.380 nan 0.000 0.431 40 A N 0.825 123.456 122.820 -0.314 0.000 1.873 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 40 A C 1.582 179.115 177.584 -0.084 0.000 1.186 40 A CA 1.432 53.378 52.037 -0.152 0.000 0.616 40 A CB -0.417 18.452 19.000 -0.219 0.000 0.823 40 A HN 0.103 nan 8.150 nan 0.000 0.442 41 D N 0.132 120.419 120.400 -0.188 0.000 2.221 41 D HA -0.109 4.530 4.640 -0.000 0.000 0.204 41 D C 1.701 177.961 176.300 -0.068 0.000 0.982 41 D CA 0.864 54.776 54.000 -0.148 0.000 0.857 41 D CB -0.256 40.425 40.800 -0.198 0.000 0.934 41 D HN 0.466 nan 8.370 nan 0.000 0.475 42 L N -0.751 120.446 121.223 -0.043 0.000 2.478 42 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 42 L C 1.586 178.472 176.870 0.026 0.000 1.140 42 L CA 0.649 55.486 54.840 -0.004 0.000 0.842 42 L CB -0.151 41.916 42.059 0.013 0.000 0.953 42 L HN 0.147 nan 8.230 nan 0.000 0.452 43 G N 0.434 109.260 108.800 0.044 0.000 2.141 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 43 G C 0.193 175.150 174.900 0.094 0.000 0.984 43 G CA -0.378 44.762 45.100 0.067 0.000 0.660 43 G HN 0.317 nan 8.290 nan 0.000 0.525 44 R N 0.606 121.185 120.500 0.131 0.000 2.390 44 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 44 R C 0.033 176.445 176.300 0.187 0.000 1.070 44 R CA -0.231 55.959 56.100 0.149 0.000 1.014 44 R CB 0.840 31.250 30.300 0.184 0.000 1.007 44 R HN 0.407 nan 8.270 nan 0.000 0.466 45 E N 1.476 121.720 120.200 0.073 0.000 2.146 45 E HA 0.131 4.481 4.350 -0.000 0.000 0.282 45 E C 0.536 177.035 176.600 -0.170 0.000 0.989 45 E CA -0.303 56.089 56.400 -0.013 0.000 0.799 45 E CB 1.582 31.265 29.700 -0.028 0.000 1.088 45 E HN 0.729 nan 8.360 nan 0.000 0.397 46 A N 4.666 127.217 122.820 -0.449 0.000 2.009 46 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 46 A C 1.803 179.133 177.584 -0.423 0.000 1.175 46 A CA 1.597 53.223 52.037 -0.685 0.000 0.651 46 A CB -0.360 18.051 19.000 -0.981 0.000 0.815 46 A HN 0.622 nan 8.150 nan 0.000 0.459 47 R N -0.438 119.895 120.500 -0.278 0.000 2.189 47 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 47 R C 0.707 176.910 176.300 -0.163 0.000 1.092 47 R CA 1.106 57.086 56.100 -0.200 0.000 0.989 47 R CB -0.337 29.881 30.300 -0.138 0.000 0.876 47 R HN 0.540 nan 8.270 nan 0.000 0.457 48 N N 0.645 119.258 118.700 -0.146 0.000 2.336 48 N HA 0.059 4.799 4.740 -0.000 0.000 0.189 48 N C 0.051 175.499 175.510 -0.104 0.000 1.113 48 N CA 0.415 53.408 53.050 -0.094 0.000 0.858 48 N CB 0.562 39.020 38.487 -0.049 0.000 0.970 48 N HN 0.159 nan 8.380 nan 0.000 0.471 49 L N 1.415 122.514 121.223 -0.206 0.000 2.264 49 L HA 0.225 4.565 4.340 -0.000 0.000 0.287 49 L C 1.324 177.969 176.870 -0.374 0.000 1.039 49 L CA -0.270 54.403 54.840 -0.279 0.000 0.829 49 L CB 1.359 43.130 42.059 -0.481 0.000 1.211 49 L HN -0.078 nan 8.230 nan 0.000 0.427 50 E N 3.666 123.778 120.200 -0.146 0.000 2.147 50 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 50 E C 1.519 178.086 176.600 -0.054 0.000 1.005 50 E CA 2.020 58.377 56.400 -0.072 0.000 0.810 50 E CB 0.018 29.740 29.700 0.037 0.000 0.736 50 E HN 0.800 nan 8.360 nan 0.000 0.460 51 W N 1.086 122.395 121.300 0.015 0.000 2.825 51 W HA 0.062 4.722 4.660 -0.000 0.000 0.243 51 W C 0.095 176.626 176.519 0.021 0.000 1.293 51 W CA 0.247 57.605 57.345 0.020 0.000 1.403 51 W CB -0.841 28.637 29.460 0.030 0.000 1.134 51 W HN -0.248 nan 8.180 nan 0.000 0.666 52 T N 2.723 116.937 114.554 -0.566 0.000 2.913 52 T HA -0.008 4.342 4.350 -0.000 0.000 0.297 52 T C 0.728 175.306 174.700 -0.203 0.000 1.029 52 T CA -0.050 61.741 62.100 -0.515 0.000 1.104 52 T CB 1.596 70.015 68.868 -0.748 0.000 0.964 52 T HN -0.146 nan 8.240 nan 0.000 0.532 53 D N 1.723 122.056 120.400 -0.112 0.000 2.097 53 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 53 D C 2.225 178.464 176.300 -0.101 0.000 0.984 53 D CA 1.313 55.276 54.000 -0.061 0.000 0.826 53 D CB -0.373 40.415 40.800 -0.021 0.000 0.973 53 D HN 0.525 nan 8.370 nan 0.000 0.460 54 T N 0.583 115.049 114.554 -0.146 0.000 2.685 54 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 54 T C 1.920 176.528 174.700 -0.153 0.000 1.034 54 T CA 1.761 63.769 62.100 -0.154 0.000 1.149 54 T CB -0.344 68.396 68.868 -0.214 0.000 0.860 54 T HN 0.212 nan 8.240 nan 0.000 0.449 55 A N 1.674 124.378 122.820 -0.195 0.000 1.855 55 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 55 A C 1.609 179.129 177.584 -0.106 0.000 1.191 55 A CA 0.741 52.679 52.037 -0.165 0.000 0.613 55 A CB -0.382 18.489 19.000 -0.216 0.000 0.829 55 A HN 0.412 nan 8.150 nan 0.000 0.442 56 R N 0.000 120.445 120.500 -0.091 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.070 56.100 -0.050 0.000 0.000 56 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000