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 5rxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYDPEDGDP DDGVNPGTDF KDIPDDWVCP LCGVGKDEFE DATA SEQUENCE EVEE 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 M HA 0.000 4.546 4.480 0.111 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 K N 4.237 124.721 120.400 0.140 0.000 2.237 2 K HA 0.155 4.494 4.320 0.032 0.000 0.270 2 K C -0.467 176.242 176.600 0.181 0.000 1.015 2 K CA -0.248 56.095 56.287 0.094 0.000 0.949 2 K CB 0.786 33.299 32.500 0.021 0.000 0.976 2 K HN 0.278 8.635 8.250 0.179 0.000 0.472 3 K N 0.078 120.511 120.400 0.055 0.000 2.237 3 K HA 0.266 4.829 4.320 0.204 -0.120 0.270 3 K C -0.026 176.568 176.600 -0.010 0.000 1.015 3 K CA 0.126 56.466 56.287 0.089 0.000 0.949 3 K CB 1.057 33.551 32.500 -0.011 0.000 0.976 3 K HN 0.209 8.454 8.250 -0.009 0.000 0.472 4 Y N 0.598 120.908 120.300 0.018 0.000 2.485 4 Y HA 0.486 5.121 4.550 -0.098 -0.145 0.345 4 Y C -0.863 175.097 175.900 0.100 0.000 0.998 4 Y CA -1.174 56.888 58.100 -0.064 0.000 1.059 4 Y CB 4.379 42.527 38.460 -0.521 0.000 1.234 4 Y HN 0.267 8.791 8.280 0.407 0.000 0.461 5 T N 2.705 117.347 114.554 0.146 0.000 2.856 5 T HA 0.581 5.130 4.350 0.087 -0.147 0.283 5 T C -1.541 173.035 174.700 -0.206 0.000 1.008 5 T CA -1.548 60.577 62.100 0.041 0.000 0.997 5 T CB 1.826 70.663 68.868 -0.050 0.000 0.992 5 T HN 0.990 9.149 8.240 0.042 0.106 0.454 6 C N 9.286 128.283 119.300 -0.505 0.000 2.624 6 C HA 0.069 3.471 4.460 -1.763 0.000 0.397 6 C C 1.538 176.301 174.990 -0.379 0.000 1.331 6 C CA -0.854 57.564 59.018 -1.000 0.000 1.716 6 C CB 0.219 27.525 27.740 -0.724 0.000 2.452 6 C HN 1.084 9.111 8.230 -0.151 0.112 0.586 7 T N 9.523 123.903 114.554 -0.289 0.000 3.118 7 T HA -0.045 4.238 4.350 -0.112 0.000 0.260 7 T C 0.296 174.941 174.700 -0.093 0.000 1.139 7 T CA 2.578 64.601 62.100 -0.128 0.000 1.085 7 T CB -0.484 68.343 68.868 -0.068 0.000 0.934 7 T HN 0.724 8.759 8.240 -0.341 0.000 0.518 8 V N 1.779 121.624 119.914 -0.114 0.000 2.379 8 V HA -0.142 3.950 4.120 -0.048 0.000 0.243 8 V C 1.240 177.302 176.094 -0.053 0.000 1.035 8 V CA 3.241 65.500 62.300 -0.068 0.000 1.035 8 V CB 0.523 32.312 31.823 -0.057 0.000 0.673 8 V HN -0.193 7.832 8.190 -0.182 0.056 0.457 9 C N -4.498 114.766 119.300 -0.059 0.000 3.580 9 C HA 0.488 4.938 4.460 -0.016 0.000 0.337 9 C C 1.087 176.081 174.990 0.006 0.000 1.412 9 C CA -0.924 58.083 59.018 -0.017 0.000 1.797 9 C CB 2.883 30.622 27.740 -0.001 0.000 2.470 9 C HN -0.255 7.915 8.230 -0.099 0.000 0.691 10 G N 1.941 110.734 108.800 -0.012 0.000 2.195 10 G HA2 -0.400 3.573 3.960 -0.025 0.000 0.246 10 G HA3 -0.400 3.565 3.960 0.009 0.000 0.246 10 G C -0.966 173.971 174.900 0.062 0.000 0.984 10 G CA -0.084 45.019 45.100 0.005 0.000 0.633 10 G HN 0.072 8.225 8.290 -0.061 0.100 0.525 11 Y N 1.952 122.249 120.300 -0.005 0.000 2.811 11 Y HA -0.301 4.301 4.550 0.087 0.000 0.334 11 Y C -1.549 174.441 175.900 0.150 0.000 1.247 11 Y CA 0.662 58.814 58.100 0.086 0.000 1.526 11 Y CB 0.754 39.297 38.460 0.139 0.000 1.284 11 Y HN -0.743 7.586 8.280 0.194 0.067 0.586 12 I N 7.865 128.097 120.570 -0.563 0.000 2.362 12 I HA 0.227 4.470 4.170 -0.139 -0.156 0.289 12 I C -0.890 174.851 176.117 -0.626 0.000 0.994 12 I CA -3.150 57.917 61.300 -0.388 0.000 1.158 12 I CB 0.108 37.993 38.000 -0.192 0.000 1.315 12 I HN 0.109 7.973 8.210 -0.577 0.000 0.451 13 Y N 9.487 129.669 120.300 -0.196 0.000 2.436 13 Y HA -0.077 4.482 4.550 0.016 0.000 0.343 13 Y C -2.113 173.817 175.900 0.051 0.000 1.008 13 Y CA -0.559 57.578 58.100 0.062 0.000 1.241 13 Y CB 1.638 40.329 38.460 0.386 0.000 1.153 13 Y HN 0.912 9.376 8.280 0.306 0.000 0.521 14 D N 9.246 129.265 120.400 -0.635 0.000 2.414 14 D HA 0.417 4.879 4.640 -0.296 0.000 0.232 14 D C -1.372 174.509 176.300 -0.698 0.000 1.070 14 D CA -4.496 49.215 54.000 -0.481 0.000 0.839 14 D CB 1.971 42.612 40.800 -0.265 0.000 1.079 14 D HN 0.075 8.084 8.370 -0.602 0.000 0.521 15 P HA -0.146 4.054 4.420 -0.367 0.000 0.221 15 P C 1.278 178.492 177.300 -0.144 0.000 1.145 15 P CA 1.510 64.460 63.100 -0.249 0.000 0.795 15 P CB 0.561 32.296 31.700 0.058 0.000 0.775 16 E N -2.840 117.281 120.200 -0.132 0.000 2.150 16 E HA -0.282 4.039 4.350 -0.049 0.000 0.193 16 E C 1.066 177.623 176.600 -0.073 0.000 0.985 16 E CA 2.348 58.702 56.400 -0.076 0.000 0.814 16 E CB -0.230 29.434 29.700 -0.059 0.000 0.752 16 E HN 0.072 8.673 8.360 -0.147 -0.329 0.466 17 D N -4.425 115.905 120.400 -0.117 0.000 2.277 17 D HA 0.074 4.692 4.640 -0.037 0.000 0.209 17 D C 0.960 177.237 176.300 -0.039 0.000 0.970 17 D CA 0.297 54.255 54.000 -0.070 0.000 0.874 17 D CB 1.169 41.930 40.800 -0.064 0.000 0.982 17 D HN -0.502 7.617 8.370 -0.190 0.137 0.504 18 G N 0.333 109.070 108.800 -0.105 0.000 2.569 18 G HA2 -0.435 3.606 3.960 0.134 0.000 0.259 18 G HA3 -0.435 3.696 3.960 0.096 -0.114 0.259 18 G C -1.770 173.265 174.900 0.224 0.000 1.263 18 G CA -0.009 45.131 45.100 0.067 0.000 0.928 18 G HN -0.252 7.888 8.290 -0.249 0.000 0.572 19 D N -0.205 120.369 120.400 0.290 0.000 2.735 19 D HA 0.512 5.344 4.640 0.321 0.000 0.291 19 D C -1.085 175.345 176.300 0.217 0.000 1.205 19 D CA -2.137 52.063 54.000 0.334 0.000 0.777 19 D CB 0.108 41.248 40.800 0.567 0.000 1.234 19 D HN -0.158 8.229 8.370 0.224 0.118 0.520 20 P HA -0.042 4.537 4.420 0.087 -0.106 0.218 20 P C 0.758 178.113 177.300 0.092 0.000 1.149 20 P CA 1.669 64.828 63.100 0.097 0.000 0.817 20 P CB 0.345 32.087 31.700 0.070 0.000 0.785 21 D N -1.954 118.507 120.400 0.102 0.000 2.350 21 D HA -0.147 4.532 4.640 0.066 0.000 0.216 21 D C 0.242 176.595 176.300 0.088 0.000 0.968 21 D CA 2.270 56.319 54.000 0.082 0.000 0.894 21 D CB -0.926 39.916 40.800 0.069 0.000 0.909 21 D HN 0.448 8.874 8.370 0.116 0.014 0.520 22 D N -2.676 117.804 120.400 0.134 0.000 2.462 22 D HA 0.101 4.805 4.640 0.106 0.000 0.221 22 D C 0.559 176.949 176.300 0.150 0.000 1.173 22 D CA -0.134 53.959 54.000 0.154 0.000 0.831 22 D CB 0.024 40.965 40.800 0.235 0.000 1.001 22 D HN -0.666 7.658 8.370 0.167 0.146 0.499 23 G N -0.471 108.389 108.800 0.100 0.000 2.143 23 G HA2 -0.437 3.549 3.960 0.043 0.000 0.249 23 G HA3 -0.437 3.552 3.960 0.049 0.000 0.249 23 G C -0.668 174.247 174.900 0.025 0.000 0.981 23 G CA 0.468 45.601 45.100 0.056 0.000 0.665 23 G HN -0.052 8.101 8.290 0.097 0.196 0.528 24 V N 2.172 122.108 119.914 0.036 0.000 2.294 24 V HA 0.110 4.183 4.120 -0.079 0.000 0.272 24 V C -1.040 175.073 176.094 0.031 0.000 1.027 24 V CA -1.824 60.459 62.300 -0.030 0.000 0.823 24 V CB -0.966 30.769 31.823 -0.147 0.000 1.030 24 V HN -0.356 7.852 8.190 0.095 0.039 0.457 25 N N 9.148 127.853 118.700 0.010 0.000 2.444 25 N HA 0.114 4.874 4.740 0.034 0.000 0.255 25 N C -2.201 173.329 175.510 0.033 0.000 1.255 25 N CA -1.813 51.251 53.050 0.023 0.000 0.933 25 N CB -0.473 38.018 38.487 0.007 0.000 1.143 25 N HN 0.097 8.467 8.380 -0.018 0.000 0.453 26 P HA -0.381 4.113 4.420 0.005 -0.071 0.264 26 P C 0.652 177.959 177.300 0.011 0.000 1.183 26 P CA 1.253 64.360 63.100 0.012 0.000 0.763 26 P CB 0.162 31.864 31.700 0.004 0.000 0.807 27 G N 3.434 112.240 108.800 0.010 0.000 2.157 27 G HA2 -0.420 3.548 3.960 0.014 0.000 0.248 27 G HA3 -0.420 3.545 3.960 0.010 0.000 0.248 27 G C -0.477 174.441 174.900 0.030 0.000 0.979 27 G CA 0.120 45.230 45.100 0.016 0.000 0.650 27 G HN 0.824 9.112 8.290 -0.003 0.000 0.529 28 T N 3.910 118.496 114.554 0.053 0.000 2.728 28 T HA -0.007 4.339 4.350 -0.007 0.000 0.296 28 T C -1.325 173.427 174.700 0.087 0.000 0.940 28 T CA 0.888 63.004 62.100 0.027 0.000 1.013 28 T CB 0.361 69.214 68.868 -0.026 0.000 0.912 28 T HN -0.685 7.553 8.240 0.072 0.046 0.484 29 D N 6.562 126.983 120.400 0.035 0.000 2.423 29 D HA -0.118 4.617 4.640 0.157 0.000 0.238 29 D C 1.643 177.909 176.300 -0.057 0.000 1.142 29 D CA -0.352 53.688 54.000 0.067 0.000 0.884 29 D CB 1.829 42.649 40.800 0.034 0.000 1.199 29 D HN 0.006 8.378 8.370 0.003 0.000 0.438 30 F N 5.885 125.681 119.950 -0.256 0.000 2.120 30 F HA -0.403 3.616 4.527 -0.846 0.000 0.300 30 F C 0.798 176.265 175.800 -0.554 0.000 1.095 30 F CA 3.915 61.514 58.000 -0.669 0.000 1.249 30 F CB 0.750 39.031 39.000 -1.199 0.000 0.995 30 F HN 0.343 8.756 8.300 0.188 0.000 0.480 31 K N -3.443 116.804 120.400 -0.256 0.000 2.360 31 K HA -0.306 3.839 4.320 -0.292 0.000 0.201 31 K C 0.627 177.064 176.600 -0.271 0.000 1.046 31 K CA 2.217 58.363 56.287 -0.234 0.000 0.945 31 K CB -0.564 31.895 32.500 -0.069 0.000 0.750 31 K HN -0.171 8.018 8.250 -0.103 0.000 0.464 32 D N -1.734 118.504 120.400 -0.269 0.000 2.349 32 D HA -0.000 4.517 4.640 -0.205 0.000 0.214 32 D C -0.077 176.027 176.300 -0.327 0.000 1.063 32 D CA 0.187 54.044 54.000 -0.238 0.000 0.847 32 D CB 0.181 40.889 40.800 -0.154 0.000 0.933 32 D HN -0.498 7.578 8.370 -0.247 0.146 0.513 33 I N 2.758 123.008 120.570 -0.533 0.000 2.618 33 I HA -0.092 3.754 4.170 -0.540 0.000 0.284 33 I C -2.208 173.631 176.117 -0.464 0.000 1.146 33 I CA -1.425 59.487 61.300 -0.647 0.000 1.425 33 I CB 0.012 37.308 38.000 -1.172 0.000 1.383 33 I HN -0.729 6.936 8.210 -0.636 0.163 0.562 34 P HA -0.032 4.291 4.420 -0.162 0.000 0.264 34 P C -0.481 176.732 177.300 -0.145 0.000 1.183 34 P CA 0.236 63.232 63.100 -0.174 0.000 0.763 34 P CB 0.597 32.240 31.700 -0.094 0.000 0.807 35 D N 0.831 121.159 120.400 -0.120 0.000 2.392 35 D HA -0.244 4.312 4.640 -0.140 0.000 0.228 35 D C 0.264 176.547 176.300 -0.028 0.000 1.003 35 D CA 2.010 55.954 54.000 -0.094 0.000 0.917 35 D CB -0.141 40.612 40.800 -0.078 0.000 0.890 35 D HN 0.397 8.701 8.370 -0.110 0.000 0.532 36 D N -4.251 116.147 120.400 -0.004 0.000 2.349 36 D HA -0.091 4.553 4.640 0.007 0.000 0.214 36 D C -0.462 175.870 176.300 0.054 0.000 1.063 36 D CA -1.018 52.991 54.000 0.015 0.000 0.847 36 D CB -0.953 39.849 40.800 0.003 0.000 0.933 36 D HN -0.221 8.086 8.370 -0.015 0.054 0.513 37 W N 2.137 123.348 121.300 -0.148 0.000 2.158 37 W HA -0.138 4.452 4.660 -0.115 0.000 0.339 37 W C -1.423 175.022 176.519 -0.124 0.000 1.294 37 W CA 1.463 58.715 57.345 -0.155 0.000 1.231 37 W CB 1.036 30.351 29.460 -0.241 0.000 1.143 37 W HN -0.325 7.778 8.180 0.148 0.165 0.571 38 V N 1.867 121.329 119.914 -0.754 0.000 3.001 38 V HA 0.229 4.183 4.120 -0.427 -0.090 0.314 38 V C -1.611 173.727 176.094 -1.261 0.000 1.099 38 V CA -3.352 58.524 62.300 -0.707 0.000 0.989 38 V CB 3.148 34.765 31.823 -0.344 0.000 1.040 38 V HN -0.476 7.146 8.190 -0.947 0.000 0.434 39 C N 5.239 124.152 119.300 -0.646 0.000 2.517 39 C HA 0.018 4.156 4.460 -0.536 0.000 0.403 39 C C 1.159 175.832 174.990 -0.528 0.000 1.467 39 C CA -1.196 57.557 59.018 -0.441 0.000 1.542 39 C CB -0.300 27.450 27.740 0.017 0.000 2.482 39 C HN 0.572 8.667 8.230 -0.225 0.000 0.610 40 P HA -0.160 4.051 4.420 -0.348 0.000 0.219 40 P C -0.521 176.606 177.300 -0.288 0.000 1.146 40 P CA 2.061 64.912 63.100 -0.414 0.000 0.808 40 P CB -0.018 31.482 31.700 -0.332 0.000 0.779 41 L N -3.630 117.410 121.223 -0.305 0.000 2.145 41 L HA 0.027 4.305 4.340 -0.104 0.000 0.201 41 L C 1.330 178.138 176.870 -0.103 0.000 1.075 41 L CA 1.428 56.184 54.840 -0.140 0.000 0.773 41 L CB 0.419 42.447 42.059 -0.052 0.000 0.936 41 L HN -0.065 7.859 8.230 -0.459 0.031 0.451 42 C N -6.197 113.036 119.300 -0.112 0.000 3.230 42 C HA 0.450 4.871 4.460 -0.065 0.000 0.300 42 C C 1.258 176.197 174.990 -0.084 0.000 1.292 42 C CA -1.635 57.337 59.018 -0.076 0.000 1.707 42 C CB 2.525 30.234 27.740 -0.051 0.000 2.181 42 C HN -0.373 7.770 8.230 -0.146 0.000 0.655 43 G N 2.339 111.063 108.800 -0.127 0.000 2.159 43 G HA2 -0.311 3.598 3.960 -0.179 0.000 0.256 43 G HA3 -0.311 3.585 3.960 -0.105 0.000 0.256 43 G C -0.177 174.671 174.900 -0.086 0.000 0.977 43 G CA 0.728 45.751 45.100 -0.129 0.000 0.652 43 G HN 0.143 8.226 8.290 -0.170 0.105 0.531 44 V N -2.106 117.785 119.914 -0.039 0.000 3.003 44 V HA 0.180 4.306 4.120 0.009 0.000 0.305 44 V C -0.139 176.006 176.094 0.085 0.000 1.078 44 V CA -1.026 61.288 62.300 0.025 0.000 1.083 44 V CB 0.808 32.658 31.823 0.044 0.000 1.039 44 V HN -1.084 7.028 8.190 -0.043 0.052 0.481 45 G N -0.119 108.745 108.800 0.107 0.000 2.651 45 G HA2 0.001 4.008 3.960 0.077 0.000 0.260 45 G HA3 0.001 4.027 3.960 0.110 0.000 0.260 45 G C 0.522 175.621 174.900 0.330 0.000 1.216 45 G CA -0.470 44.714 45.100 0.141 0.000 0.913 45 G HN 0.175 8.514 8.290 0.082 0.000 0.535 46 K N 0.077 120.633 120.400 0.260 0.000 2.211 46 K HA -0.367 4.197 4.320 0.407 0.000 0.204 46 K C 1.825 178.704 176.600 0.466 0.000 1.047 46 K CA 3.496 59.984 56.287 0.335 0.000 0.935 46 K CB -0.268 32.255 32.500 0.038 0.000 0.728 46 K HN 0.373 8.715 8.250 0.153 0.000 0.452 47 D N -4.192 116.387 120.400 0.299 0.000 2.350 47 D HA -0.181 4.608 4.640 0.250 0.000 0.216 47 D C 0.615 177.071 176.300 0.260 0.000 0.968 47 D CA 1.806 55.953 54.000 0.245 0.000 0.894 47 D CB -1.646 39.243 40.800 0.149 0.000 0.909 47 D HN 0.089 8.562 8.370 0.224 0.032 0.520 48 E N -2.561 117.834 120.200 0.326 0.000 2.444 48 E HA 0.157 4.600 4.350 0.156 0.000 0.191 48 E C -1.560 175.157 176.600 0.195 0.000 1.041 48 E CA -1.044 55.482 56.400 0.210 0.000 0.883 48 E CB 0.086 29.852 29.700 0.109 0.000 1.024 48 E HN -0.524 8.037 8.360 0.407 0.044 0.470 49 F N 0.290 120.362 119.950 0.202 0.000 2.377 49 F HA 0.539 5.364 4.527 0.148 -0.209 0.328 49 F C 0.650 176.522 175.800 0.120 0.000 1.094 49 F CA -0.294 57.808 58.000 0.170 0.000 1.093 49 F CB 1.742 40.853 39.000 0.184 0.000 1.214 49 F HN -0.380 8.182 8.300 0.736 0.180 0.518 50 E N 0.462 120.780 120.200 0.197 0.000 2.317 50 E HA 0.350 4.773 4.350 0.121 0.000 0.270 50 E C -1.744 174.734 176.600 -0.203 0.000 0.885 50 E CA -1.927 54.506 56.400 0.055 0.000 0.760 50 E CB 4.058 33.753 29.700 -0.008 0.000 1.227 50 E HN 0.485 8.928 8.360 0.139 0.000 0.434 51 E N 3.618 123.513 120.200 -0.507 0.000 2.414 51 E HA -0.100 3.346 4.350 -1.753 -0.148 0.263 51 E C 0.093 176.421 176.600 -0.454 0.000 1.000 51 E CA 0.802 56.616 56.400 -0.976 0.000 0.914 51 E CB 0.696 30.002 29.700 -0.657 0.000 0.948 51 E HN 0.423 8.636 8.360 -0.245 0.000 0.444 52 V N 8.429 128.081 119.914 -0.438 0.000 2.356 52 V HA -0.078 3.936 4.120 -0.176 0.000 0.258 52 V C -0.898 175.086 176.094 -0.184 0.000 1.065 52 V CA 0.550 62.715 62.300 -0.225 0.000 0.935 52 V CB -0.236 31.491 31.823 -0.159 0.000 1.061 52 V HN 0.529 8.247 8.190 -0.619 0.101 0.484 53 E N 8.769 128.886 120.200 -0.138 0.000 2.204 53 E HA 0.149 4.449 4.350 -0.082 0.000 0.276 53 E C -0.984 175.575 176.600 -0.068 0.000 0.974 53 E CA -0.253 56.092 56.400 -0.092 0.000 0.815 53 E CB 1.817 31.468 29.700 -0.082 0.000 1.119 53 E HN 0.128 8.407 8.360 -0.135 0.000 0.393 54 E N 0.000 120.168 120.200 -0.053 0.000 2.725 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 54 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 54 E HN 0.000 8.330 8.360 -0.051 0.000 0.440