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 2nu2_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTREYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.153 176.094 0.099 0.000 1.182 6 V CA 0.000 62.375 62.300 0.125 0.000 1.235 6 V CB 0.000 31.865 31.823 0.070 0.000 1.184 7 D N 3.132 123.591 120.400 0.099 0.000 2.303 7 D HA 0.494 5.134 4.640 -0.000 0.000 0.236 7 D C 0.395 176.758 176.300 0.104 0.000 1.068 7 D CA -0.154 53.899 54.000 0.089 0.000 0.830 7 D CB 1.737 42.588 40.800 0.085 0.000 1.109 7 D HN 0.537 nan 8.370 nan 0.000 0.496 8 c N 2.506 121.143 118.600 0.061 0.000 2.855 8 c HA 0.090 4.660 4.570 -0.000 0.000 0.279 8 c C 2.219 176.411 174.090 0.170 0.000 1.270 8 c CA 0.184 56.534 56.329 0.035 0.000 1.702 8 c CB -1.534 40.869 42.510 -0.178 0.000 1.949 8 c HN 0.746 nan 8.230 nan 0.000 0.618 9 S N 1.510 117.288 115.700 0.130 0.000 2.419 9 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 9 S C 1.189 175.861 174.600 0.119 0.000 1.019 9 S CA 1.285 59.545 58.200 0.100 0.000 0.982 9 S CB -0.424 62.813 63.200 0.062 0.000 0.789 9 S HN 0.755 nan 8.310 nan 0.000 0.490 10 E N 0.039 120.338 120.200 0.165 0.000 2.463 10 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 10 E C -0.794 175.756 176.600 -0.083 0.000 1.083 10 E CA -0.103 56.319 56.400 0.036 0.000 0.872 10 E CB 0.119 29.805 29.700 -0.023 0.000 0.966 10 E HN 0.596 nan 8.360 nan 0.000 0.491 11 Y N 0.294 120.586 120.300 -0.014 0.000 2.602 11 Y HA 0.329 4.879 4.550 -0.001 0.000 0.330 11 Y C -1.799 174.084 175.900 -0.028 0.000 1.114 11 Y CA -2.716 55.371 58.100 -0.023 0.000 1.182 11 Y CB 0.482 38.919 38.460 -0.037 0.000 1.305 11 Y HN -0.055 nan 8.280 nan 0.000 0.502 12 P HA 0.319 nan 4.420 nan 0.000 0.278 12 P C -1.626 175.670 177.300 -0.007 0.000 1.266 12 P CA -0.677 62.516 63.100 0.156 0.000 0.807 12 P CB 1.304 33.057 31.700 0.088 0.000 1.094 13 K N 0.969 121.376 120.400 0.012 0.000 2.324 13 K HA 0.323 4.643 4.320 -0.000 0.000 0.253 13 K C -1.592 175.010 176.600 0.004 0.000 0.932 13 K CA -1.678 54.559 56.287 -0.084 0.000 0.799 13 K CB 1.893 34.266 32.500 -0.211 0.000 1.154 13 K HN 0.283 nan 8.250 nan 0.000 0.425 14 P HA -0.087 nan 4.420 nan 0.000 0.223 14 P C -0.456 176.854 177.300 0.018 0.000 1.151 14 P CA 0.737 63.840 63.100 0.005 0.000 0.787 14 P CB 0.421 32.118 31.700 -0.006 0.000 0.788 15 A N -1.364 121.467 122.820 0.019 0.000 2.572 15 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 15 A C -1.212 176.401 177.584 0.049 0.000 1.072 15 A CA -0.453 51.603 52.037 0.032 0.000 0.691 15 A CB 1.092 20.105 19.000 0.020 0.000 1.291 15 A HN 0.104 nan 8.150 nan 0.000 0.404 16 c N 1.088 119.728 118.600 0.066 0.000 2.563 16 c HA 0.818 5.388 4.570 -0.000 0.000 0.314 16 c C 0.985 175.118 174.090 0.072 0.000 1.199 16 c CA -0.108 56.273 56.329 0.086 0.000 1.564 16 c CB 1.544 44.122 42.510 0.114 0.000 2.173 16 c HN 1.068 nan 8.230 nan 0.000 0.485 17 T N 0.403 115.000 114.554 0.072 0.000 2.726 17 T HA 0.327 4.676 4.350 -0.000 0.000 0.294 17 T C 0.270 175.016 174.700 0.076 0.000 1.013 17 T CA -0.230 61.909 62.100 0.064 0.000 0.996 17 T CB 0.484 69.387 68.868 0.058 0.000 1.016 17 T HN 0.608 nan 8.240 nan 0.000 0.529 18 R N 0.804 121.347 120.500 0.072 0.000 2.748 18 R HA 0.218 4.557 4.340 -0.000 0.000 0.395 18 R C 0.318 176.678 176.300 0.100 0.000 1.128 18 R CA -0.392 55.759 56.100 0.085 0.000 1.042 18 R CB 0.077 30.418 30.300 0.069 0.000 1.392 18 R HN 0.776 nan 8.270 nan 0.000 0.582 19 E N -0.254 120.007 120.200 0.101 0.000 2.345 19 E HA -0.044 4.306 4.350 -0.000 0.000 0.259 19 E C -0.970 175.734 176.600 0.173 0.000 1.117 19 E CA -0.478 55.992 56.400 0.116 0.000 0.913 19 E CB 0.850 30.600 29.700 0.083 0.000 1.057 19 E HN 0.104 nan 8.360 nan 0.000 0.432 20 Y N 1.265 121.587 120.300 0.037 0.000 2.356 20 Y HA 0.394 4.943 4.550 -0.001 0.000 0.334 20 Y C -0.675 175.249 175.900 0.040 0.000 0.958 20 Y CA -0.728 57.395 58.100 0.039 0.000 1.196 20 Y CB 0.851 39.329 38.460 0.029 0.000 1.137 20 Y HN 0.478 nan 8.280 nan 0.000 0.485 21 R N 7.331 127.628 120.500 -0.338 0.000 2.855 21 R HA 0.245 4.585 4.340 -0.000 0.000 0.261 21 R C -2.954 173.140 176.300 -0.344 0.000 1.826 21 R CA -1.758 54.173 56.100 -0.281 0.000 1.435 21 R CB 1.033 31.277 30.300 -0.092 0.000 1.383 21 R HN 0.446 nan 8.270 nan 0.000 0.583 22 P HA 0.114 nan 4.420 nan 0.000 0.269 22 P C -0.565 176.637 177.300 -0.163 0.000 1.209 22 P CA 0.052 62.922 63.100 -0.383 0.000 0.776 22 P CB 1.222 32.654 31.700 -0.446 0.000 0.876 23 L N 1.355 122.493 121.223 -0.140 0.000 2.388 23 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 23 L C -0.102 176.634 176.870 -0.224 0.000 0.998 23 L CA -0.985 53.710 54.840 -0.242 0.000 0.817 23 L CB 2.380 44.175 42.059 -0.438 0.000 1.338 23 L HN 0.418 nan 8.230 nan 0.000 0.414 24 c N 1.927 120.285 118.600 -0.404 0.000 2.264 24 c HA 0.777 5.346 4.570 -0.000 0.000 0.324 24 c C 0.832 174.755 174.090 -0.278 0.000 1.267 24 c CA -0.401 55.702 56.329 -0.376 0.000 1.618 24 c CB -0.230 41.778 42.510 -0.836 0.000 2.278 24 c HN 0.896 nan 8.230 nan 0.000 0.499 25 G N 3.627 112.464 108.800 0.063 0.000 2.504 25 G HA2 0.377 4.337 3.960 -0.000 0.000 0.288 25 G HA3 0.377 4.337 3.960 -0.000 0.000 0.288 25 G C 0.911 175.863 174.900 0.087 0.000 1.182 25 G CA 0.288 45.508 45.100 0.199 0.000 0.894 25 G HN 1.205 nan 8.290 nan 0.000 0.521 26 S N -0.689 115.064 115.700 0.087 0.000 2.507 26 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 26 S C 1.183 175.817 174.600 0.057 0.000 0.988 26 S CA 1.316 59.545 58.200 0.047 0.000 0.944 26 S CB -0.064 63.157 63.200 0.034 0.000 0.762 26 S HN 0.648 nan 8.310 nan 0.000 0.526 27 D N 0.878 121.335 120.400 0.096 0.000 2.325 27 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 27 D C 0.239 176.576 176.300 0.062 0.000 1.096 27 D CA -0.278 53.770 54.000 0.081 0.000 0.844 27 D CB -0.949 39.918 40.800 0.110 0.000 0.925 27 D HN 0.260 nan 8.370 nan 0.000 0.513 28 N N -0.152 118.580 118.700 0.054 0.000 2.778 28 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 28 N C -0.135 175.376 175.510 0.002 0.000 1.069 28 N CA 0.866 53.931 53.050 0.026 0.000 0.831 28 N CB -1.189 37.311 38.487 0.022 0.000 1.142 28 N HN 0.515 nan 8.380 nan 0.000 0.573 29 K N 1.191 121.594 120.400 0.005 0.000 2.156 29 K HA 0.285 4.605 4.320 -0.000 0.000 0.271 29 K C -0.465 176.039 176.600 -0.160 0.000 0.995 29 K CA -0.163 56.046 56.287 -0.130 0.000 0.890 29 K CB 0.874 33.200 32.500 -0.290 0.000 1.073 29 K HN -0.133 nan 8.250 nan 0.000 0.454 30 T N 4.047 118.501 114.554 -0.166 0.000 2.761 30 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 30 T C -0.887 173.695 174.700 -0.198 0.000 0.934 30 T CA 0.062 62.105 62.100 -0.096 0.000 1.091 30 T CB -0.077 68.781 68.868 -0.016 0.000 0.896 30 T HN 0.305 nan 8.240 nan 0.000 0.515 31 Y N 1.235 121.546 120.300 0.017 0.000 2.320 31 Y HA 0.430 4.979 4.550 -0.001 0.000 0.334 31 Y C 1.565 177.474 175.900 0.015 0.000 1.055 31 Y CA -0.607 57.531 58.100 0.063 0.000 1.143 31 Y CB 1.194 39.751 38.460 0.161 0.000 1.193 31 Y HN 0.795 nan 8.280 nan 0.000 0.477 32 G N 2.400 111.303 108.800 0.172 0.000 2.432 32 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.219 32 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.219 32 G C 0.046 174.950 174.900 0.005 0.000 1.135 32 G CA 1.077 46.258 45.100 0.134 0.000 0.767 32 G HN 0.746 nan 8.290 nan 0.000 0.550 33 N N -2.980 115.771 118.700 0.084 0.000 3.116 33 N HA 0.139 4.879 4.740 -0.000 0.000 0.244 33 N C 0.395 175.964 175.510 0.098 0.000 1.485 33 N CA -0.491 52.590 53.050 0.052 0.000 0.884 33 N CB 0.918 39.446 38.487 0.067 0.000 1.415 33 N HN -0.108 nan 8.380 nan 0.000 0.524 34 K N -0.519 119.928 120.400 0.078 0.000 2.103 34 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 34 K C 1.387 178.036 176.600 0.082 0.000 1.048 34 K CA 1.670 58.011 56.287 0.090 0.000 0.930 34 K CB -0.415 32.138 32.500 0.088 0.000 0.716 34 K HN 0.577 nan 8.250 nan 0.000 0.444 35 c N 1.279 119.963 118.600 0.140 0.000 2.446 35 c HA -0.030 4.540 4.570 -0.000 0.000 0.277 35 c C 2.359 176.515 174.090 0.110 0.000 1.275 35 c CA 1.188 57.645 56.329 0.213 0.000 1.727 35 c CB -1.243 41.424 42.510 0.261 0.000 2.010 35 c HN 0.571 nan 8.230 nan 0.000 0.486 36 N N 0.019 118.797 118.700 0.130 0.000 2.120 36 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 36 N C 1.463 177.007 175.510 0.057 0.000 1.024 36 N CA 1.631 54.767 53.050 0.142 0.000 0.852 36 N CB -0.707 37.914 38.487 0.223 0.000 1.003 36 N HN 0.647 nan 8.380 nan 0.000 0.424 37 F N 1.051 120.922 119.950 -0.132 0.000 2.069 37 F HA -0.222 4.306 4.527 0.001 0.000 0.298 37 F C 2.241 177.754 175.800 -0.477 0.000 1.113 37 F CA 1.260 58.987 58.000 -0.455 0.000 1.214 37 F CB -0.703 38.081 39.000 -0.361 0.000 0.978 37 F HN 0.039 nan 8.300 nan 0.000 0.474 38 c N 0.851 119.128 118.600 -0.539 0.000 2.425 38 c HA -0.160 4.410 4.570 -0.000 0.000 0.277 38 c C 2.592 176.324 174.090 -0.596 0.000 1.280 38 c CA 1.252 57.080 56.329 -0.834 0.000 1.744 38 c CB -1.552 40.041 42.510 -1.530 0.000 1.989 38 c HN 0.546 nan 8.230 nan 0.000 0.491 39 N N 1.117 119.618 118.700 -0.330 0.000 2.188 39 N HA -0.054 4.685 4.740 -0.000 0.000 0.184 39 N C 1.858 177.260 175.510 -0.179 0.000 1.018 39 N CA 1.599 54.591 53.050 -0.096 0.000 0.858 39 N CB -0.475 38.035 38.487 0.040 0.000 0.989 39 N HN 0.532 nan 8.380 nan 0.000 0.426 40 A N 0.459 123.107 122.820 -0.288 0.000 1.930 40 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 40 A C 2.466 179.817 177.584 -0.388 0.000 1.175 40 A CA 1.122 52.984 52.037 -0.292 0.000 0.627 40 A CB -0.696 18.093 19.000 -0.351 0.000 0.815 40 A HN 0.097 nan 8.150 nan 0.000 0.443 41 V N -0.457 119.091 119.914 -0.610 0.000 2.343 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 41 V C 2.570 178.498 176.094 -0.276 0.000 1.051 41 V CA 2.029 64.020 62.300 -0.515 0.000 1.036 41 V CB -0.734 30.710 31.823 -0.631 0.000 0.654 41 V HN 0.374 nan 8.190 nan 0.000 0.451 42 V N -0.129 119.653 119.914 -0.220 0.000 2.343 42 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 42 V C 2.460 178.503 176.094 -0.086 0.000 1.051 42 V CA 2.355 64.590 62.300 -0.109 0.000 1.036 42 V CB -0.548 31.248 31.823 -0.045 0.000 0.654 42 V HN 0.678 nan 8.190 nan 0.000 0.451 43 E N 0.594 120.739 120.200 -0.092 0.000 2.204 43 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 43 E C 2.021 178.585 176.600 -0.061 0.000 0.990 43 E CA 1.372 57.736 56.400 -0.060 0.000 0.821 43 E CB -0.119 29.552 29.700 -0.048 0.000 0.750 43 E HN 0.721 nan 8.360 nan 0.000 0.477 44 S N 0.018 115.664 115.700 -0.090 0.000 2.593 44 S HA -0.021 4.448 4.470 -0.000 0.000 0.217 44 S C 0.666 175.228 174.600 -0.064 0.000 0.966 44 S CA 0.444 58.600 58.200 -0.074 0.000 0.914 44 S CB -0.064 63.077 63.200 -0.097 0.000 0.776 44 S HN 0.424 nan 8.310 nan 0.000 0.523 45 N N 0.943 119.605 118.700 -0.063 0.000 2.754 45 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 45 N C 0.718 176.196 175.510 -0.054 0.000 1.093 45 N CA 1.271 54.291 53.050 -0.049 0.000 0.699 45 N CB -1.710 36.757 38.487 -0.033 0.000 1.016 45 N HN 1.267 nan 8.380 nan 0.000 0.552 46 G N -2.432 106.321 108.800 -0.079 0.000 2.136 46 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.242 46 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.242 46 G C 0.911 175.769 174.900 -0.070 0.000 0.989 46 G CA 1.296 46.349 45.100 -0.079 0.000 0.682 46 G HN 1.258 nan 8.290 nan 0.000 0.522 47 T N -2.535 111.977 114.554 -0.071 0.000 3.035 47 T HA 0.459 4.809 4.350 -0.000 0.000 0.259 47 T C 1.164 175.830 174.700 -0.057 0.000 1.078 47 T CA 0.829 62.898 62.100 -0.051 0.000 1.132 47 T CB 0.429 69.275 68.868 -0.036 0.000 0.900 47 T HN 0.874 nan 8.240 nan 0.000 0.480 48 L N 3.683 124.846 121.223 -0.099 0.000 2.349 48 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 48 L C 0.117 176.931 176.870 -0.093 0.000 1.115 48 L CA 0.281 55.057 54.840 -0.107 0.000 0.820 48 L CB 1.096 43.024 42.059 -0.218 0.000 1.135 48 L HN 0.492 nan 8.230 nan 0.000 0.445 49 T N 2.175 116.735 114.554 0.010 0.000 2.887 49 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 49 T C -0.674 174.133 174.700 0.178 0.000 1.087 49 T CA -0.949 61.203 62.100 0.086 0.000 1.009 49 T CB 1.025 69.909 68.868 0.028 0.000 1.203 49 T HN 0.590 nan 8.240 nan 0.000 0.518 50 L N 2.112 123.394 121.223 0.100 0.000 2.313 50 L HA 0.527 4.867 4.340 -0.000 0.000 0.282 50 L C 1.468 178.211 176.870 -0.212 0.000 1.092 50 L CA 0.434 55.147 54.840 -0.213 0.000 0.831 50 L CB 1.072 42.854 42.059 -0.462 0.000 1.159 50 L HN 0.944 nan 8.230 nan 0.000 0.442 51 S N 3.505 119.063 115.700 -0.236 0.000 2.356 51 S HA 0.078 4.548 4.470 -0.000 0.000 0.219 51 S C 0.154 174.678 174.600 -0.126 0.000 1.036 51 S CA 1.126 59.240 58.200 -0.143 0.000 0.965 51 S CB -0.188 62.936 63.200 -0.127 0.000 0.864 51 S HN 0.942 nan 8.310 nan 0.000 0.471 52 H N -3.031 115.867 119.070 -0.287 0.000 2.950 52 H HA 0.515 5.071 4.556 -0.000 0.000 0.307 52 H C -1.412 173.661 175.328 -0.425 0.000 1.403 52 H CA -1.179 54.680 56.048 -0.315 0.000 1.145 52 H CB -0.347 29.352 29.762 -0.104 0.000 1.844 52 H HN 0.102 nan 8.280 nan 0.000 0.515 53 F N 0.981 120.974 119.950 0.071 0.000 2.382 53 F HA 0.555 5.082 4.527 0.000 0.000 0.331 53 F C 1.579 177.431 175.800 0.086 0.000 1.121 53 F CA 1.394 59.383 58.000 -0.019 0.000 1.183 53 F CB 1.140 40.121 39.000 -0.032 0.000 1.207 53 F HN 1.166 nan 8.300 nan 0.000 0.555 54 G N 1.509 110.402 108.800 0.156 0.000 2.710 54 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.668 54 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.668 54 G C -0.890 174.040 174.900 0.049 0.000 1.320 54 G CA -0.736 44.427 45.100 0.105 0.000 0.860 54 G HN 0.898 nan 8.290 nan 0.000 0.538 55 K N -0.792 119.653 120.400 0.076 0.000 2.319 55 K HA 0.531 4.851 4.320 -0.000 0.000 0.265 55 K C 0.760 177.433 176.600 0.122 0.000 1.000 55 K CA -0.194 56.135 56.287 0.071 0.000 0.943 55 K CB 0.443 33.007 32.500 0.105 0.000 0.950 55 K HN 0.629 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.629 118.600 0.049 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.379 56.329 0.083 0.000 1.963 56 c CB 0.000 42.517 42.510 0.011 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568