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 2a45_1_H DATA FIRST_RESID 54 DATA SEQUENCE KVERKAPDAG GCLHADPDLG VLCPTGCQLQ EALLQQERPI RNSVDELNNN DATA SEQUENCE VE 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 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.600 176.600 0.001 0.000 0.988 54 K CA 0.000 56.287 56.287 0.001 0.000 0.838 54 K CB 0.000 32.500 32.500 0.000 0.000 1.064 55 V N -0.053 119.861 119.914 0.000 0.000 3.528 55 V HA 0.183 4.302 4.120 -0.002 0.000 0.294 55 V C 1.067 177.162 176.094 0.000 0.000 1.404 55 V CA 0.187 62.487 62.300 0.000 0.000 1.065 55 V CB 0.986 32.809 31.823 0.000 0.000 0.904 55 V HN 0.155 nan 8.190 nan 0.000 0.435 56 E N 0.345 120.545 120.200 0.001 0.000 3.076 56 E HA 0.562 4.911 4.350 -0.002 0.000 0.279 56 E C -0.015 176.585 176.600 0.001 0.000 0.945 56 E CA -0.209 56.192 56.400 0.001 0.000 1.046 56 E CB 0.836 30.536 29.700 0.001 0.000 2.828 56 E HN 0.085 nan 8.360 nan 0.000 0.582 57 R N 0.073 120.573 120.500 0.001 0.000 6.002 57 R HA 0.159 4.498 4.340 -0.002 0.000 0.245 57 R C -1.978 174.323 176.300 0.001 0.000 0.923 57 R CA -0.389 55.711 56.100 0.001 0.000 1.578 57 R CB 0.180 30.481 30.300 0.001 0.000 1.179 57 R HN 0.131 nan 8.270 nan 0.000 0.755 58 K N 1.759 122.159 120.400 0.001 0.000 2.259 58 K HA 0.761 5.080 4.320 -0.002 0.000 0.249 58 K C -0.215 176.386 176.600 0.001 0.000 0.942 58 K CA -0.821 55.466 56.287 0.001 0.000 0.816 58 K CB 2.372 34.872 32.500 0.001 0.000 1.155 58 K HN 0.638 nan 8.250 nan 0.000 0.428 59 A N 3.299 126.120 122.820 0.001 0.000 2.351 59 A HA 0.486 4.805 4.320 -0.002 0.000 0.257 59 A C -1.856 175.729 177.584 0.002 0.000 1.087 59 A CA -0.849 51.189 52.037 0.001 0.000 0.798 59 A CB -0.467 18.534 19.000 0.001 0.000 1.033 59 A HN 0.536 nan 8.150 nan 0.000 0.488 60 P HA 0.427 nan 4.420 nan 0.000 0.304 60 P C -1.687 175.615 177.300 0.002 0.000 1.366 60 P CA -0.280 62.821 63.100 0.002 0.000 0.859 60 P CB 1.582 33.283 31.700 0.002 0.000 0.961 61 D N 2.324 122.725 120.400 0.003 0.000 2.462 61 D HA 0.416 5.055 4.640 -0.002 0.000 0.249 61 D C 0.086 176.389 176.300 0.004 0.000 1.117 61 D CA -0.082 53.920 54.000 0.003 0.000 0.900 61 D CB 1.953 42.755 40.800 0.004 0.000 1.039 61 D HN 0.418 nan 8.370 nan 0.000 0.516 62 A N 0.649 123.472 122.820 0.004 0.000 2.301 62 A HA 0.637 4.956 4.320 -0.002 0.000 0.287 62 A C 1.170 178.758 177.584 0.005 0.000 1.274 62 A CA 0.091 52.130 52.037 0.004 0.000 0.865 62 A CB -0.181 18.821 19.000 0.003 0.000 1.324 62 A HN 0.531 nan 8.150 nan 0.000 0.508 63 G N -1.106 107.697 108.800 0.005 0.000 2.242 63 G HA2 0.209 4.168 3.960 -0.002 0.000 0.265 63 G HA3 0.209 4.168 3.960 -0.002 0.000 0.265 63 G C 0.467 175.372 174.900 0.009 0.000 0.832 63 G CA 0.888 45.992 45.100 0.007 0.000 1.181 63 G HN 1.598 nan 8.290 nan 0.000 0.428 64 G N -1.009 107.797 108.800 0.010 0.000 2.542 64 G HA2 0.737 4.696 3.960 -0.002 0.000 0.311 64 G HA3 0.737 4.696 3.960 -0.002 0.000 0.311 64 G C -0.160 174.749 174.900 0.015 0.000 1.298 64 G CA -0.007 45.101 45.100 0.013 0.000 0.973 64 G HN 1.539 nan 8.290 nan 0.000 0.487 65 C N 1.572 120.885 119.300 0.021 0.000 2.797 65 C HA 0.801 5.260 4.460 -0.002 0.000 0.306 65 C C -0.232 174.778 174.990 0.034 0.000 1.207 65 C CA -1.237 57.793 59.018 0.021 0.000 1.507 65 C CB 0.689 28.441 27.740 0.020 0.000 2.028 65 C HN 0.810 nan 8.230 nan 0.000 0.475 66 L N 3.966 125.204 121.223 0.026 0.000 2.281 66 L HA 0.329 4.668 4.340 -0.002 0.000 0.285 66 L C 0.600 177.497 176.870 0.044 0.000 1.074 66 L CA -0.015 54.850 54.840 0.040 0.000 0.817 66 L CB 0.302 42.375 42.059 0.023 0.000 1.168 66 L HN 0.907 nan 8.230 nan 0.000 0.434 67 H N 4.418 123.488 119.070 -0.000 0.000 2.886 67 H HA 0.026 4.582 4.556 -0.000 0.000 0.329 67 H C 0.918 176.246 175.328 -0.000 0.000 1.044 67 H CA 0.507 56.555 56.048 -0.000 0.000 1.456 67 H CB 1.722 31.484 29.762 -0.000 0.000 1.464 67 H HN 0.926 nan 8.280 nan 0.000 0.573 68 A N 4.508 126.933 122.820 -0.659 0.000 1.985 68 A HA -0.228 4.091 4.320 -0.002 0.000 0.223 68 A C 1.172 178.670 177.584 -0.144 0.000 1.189 68 A CA 1.886 53.694 52.037 -0.381 0.000 0.658 68 A CB -0.397 18.353 19.000 -0.417 0.000 0.820 68 A HN 0.839 nan 8.150 nan 0.000 0.464 69 D N -1.227 119.215 120.400 0.070 0.000 2.317 69 D HA 0.255 4.894 4.640 -0.002 0.000 0.252 69 D C -1.757 174.660 176.300 0.194 0.000 1.174 69 D CA -1.952 52.196 54.000 0.246 0.000 0.866 69 D CB 1.276 42.282 40.800 0.343 0.000 1.127 69 D HN 0.008 nan 8.370 nan 0.000 0.467 70 P HA -0.113 nan 4.420 nan 0.000 0.213 70 P C 0.761 178.094 177.300 0.055 0.000 1.170 70 P CA 0.891 64.027 63.100 0.059 0.000 0.898 70 P CB 0.315 32.036 31.700 0.035 0.000 0.787 71 D N -1.123 119.303 120.400 0.044 0.000 2.203 71 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 71 D C 1.743 178.051 176.300 0.014 0.000 0.997 71 D CA 1.050 55.065 54.000 0.024 0.000 0.863 71 D CB -0.591 40.218 40.800 0.015 0.000 0.928 71 D HN 0.158 nan 8.370 nan 0.000 0.458 72 L N -1.049 120.189 121.223 0.025 0.000 2.307 72 L HA 0.184 4.523 4.340 -0.002 0.000 0.211 72 L C 1.814 178.699 176.870 0.025 0.000 1.099 72 L CA 0.323 55.148 54.840 -0.025 0.000 0.816 72 L CB -0.680 41.275 42.059 -0.173 0.000 0.952 72 L HN 0.127 nan 8.230 nan 0.000 0.455 73 G N 0.482 109.330 108.800 0.080 0.000 2.627 73 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.312 73 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.312 73 G C 0.144 175.094 174.900 0.083 0.000 1.299 73 G CA -0.032 45.112 45.100 0.073 0.000 0.989 73 G HN 0.023 nan 8.290 nan 0.000 0.547 74 V N 1.253 121.196 119.914 0.049 0.000 2.694 74 V HA 0.333 4.452 4.120 -0.002 0.000 0.306 74 V C 0.869 176.988 176.094 0.040 0.000 1.054 74 V CA 0.701 63.027 62.300 0.043 0.000 1.161 74 V CB 0.530 32.368 31.823 0.025 0.000 0.916 74 V HN 0.572 nan 8.190 nan 0.000 0.490 75 L N 5.808 127.059 121.223 0.047 0.000 2.313 75 L HA 0.494 4.833 4.340 -0.002 0.000 0.283 75 L C -0.340 176.544 176.870 0.024 0.000 1.013 75 L CA -0.405 54.457 54.840 0.037 0.000 0.816 75 L CB 1.424 43.520 42.059 0.062 0.000 1.236 75 L HN 0.544 nan 8.230 nan 0.000 0.419 76 C N 2.538 121.846 119.300 0.014 0.000 2.365 76 C HA 0.530 4.989 4.460 -0.002 0.000 0.349 76 C C -1.512 173.483 174.990 0.009 0.000 1.191 76 C CA -1.086 57.938 59.018 0.010 0.000 2.114 76 C CB 0.852 28.595 27.740 0.006 0.000 2.367 76 C HN 0.595 nan 8.230 nan 0.000 0.530 77 P HA 0.114 nan 4.420 nan 0.000 0.269 77 P C 0.064 177.367 177.300 0.005 0.000 1.205 77 P CA 0.252 63.356 63.100 0.007 0.000 0.780 77 P CB 0.293 31.997 31.700 0.006 0.000 0.858 78 T N -1.855 112.702 114.554 0.004 0.000 2.874 78 T HA 0.386 4.735 4.350 -0.002 0.000 0.281 78 T C 1.547 176.248 174.700 0.002 0.000 0.994 78 T CA -0.070 62.032 62.100 0.002 0.000 1.015 78 T CB 1.049 69.919 68.868 0.003 0.000 1.028 78 T HN 0.389 nan 8.240 nan 0.000 0.523 79 G N 0.226 109.027 108.800 0.000 0.000 2.511 79 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 79 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 79 G C 1.844 176.745 174.900 0.001 0.000 1.218 79 G CA 1.054 46.154 45.100 0.000 0.000 0.788 79 G HN 0.931 nan 8.290 nan 0.000 0.560 80 C N -0.259 119.042 119.300 0.001 0.000 2.376 80 C HA -0.135 4.324 4.460 -0.002 0.000 0.275 80 C C 2.839 177.830 174.990 0.002 0.000 1.200 80 C CA 1.118 60.137 59.018 0.001 0.000 1.756 80 C CB -1.035 26.706 27.740 0.001 0.000 2.050 80 C HN 0.457 nan 8.230 nan 0.000 0.460 81 Q N 0.185 119.986 119.800 0.002 0.000 2.156 81 Q HA -0.195 4.144 4.340 -0.002 0.000 0.211 81 Q C 2.076 178.078 176.000 0.003 0.000 0.995 81 Q CA 1.843 57.648 55.803 0.003 0.000 0.877 81 Q CB -0.452 28.288 28.738 0.004 0.000 0.920 81 Q HN 0.728 nan 8.270 nan 0.000 0.416 82 L N -0.100 121.124 121.223 0.002 0.000 2.084 82 L HA -0.113 4.226 4.340 -0.002 0.000 0.202 82 L C 2.694 179.565 176.870 0.002 0.000 1.074 82 L CA 0.989 55.830 54.840 0.002 0.000 0.757 82 L CB -0.677 41.383 42.059 0.002 0.000 0.918 82 L HN 0.222 nan 8.230 nan 0.000 0.444 83 Q N 0.992 120.793 119.800 0.001 0.000 2.096 83 Q HA -0.344 3.995 4.340 -0.002 0.000 0.208 83 Q C 2.119 178.119 176.000 0.001 0.000 0.993 83 Q CA 3.084 58.888 55.803 0.001 0.000 0.862 83 Q CB -0.101 28.638 28.738 0.001 0.000 0.915 83 Q HN 0.564 nan 8.270 nan 0.000 0.416 84 E N 0.658 120.859 120.200 0.001 0.000 2.049 84 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 84 E C 1.994 178.595 176.600 0.002 0.000 1.007 84 E CA 2.139 58.540 56.400 0.002 0.000 0.809 84 E CB -1.297 28.404 29.700 0.002 0.000 0.749 84 E HN 0.731 nan 8.360 nan 0.000 0.450 85 A N 0.638 123.459 122.820 0.002 0.000 1.908 85 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 85 A C 2.557 180.142 177.584 0.001 0.000 1.181 85 A CA 1.785 53.823 52.037 0.002 0.000 0.627 85 A CB -0.560 18.441 19.000 0.002 0.000 0.818 85 A HN 0.528 nan 8.150 nan 0.000 0.445 86 L N -0.751 120.473 121.223 0.001 0.000 1.971 86 L HA -0.223 4.116 4.340 -0.002 0.000 0.215 86 L C 2.513 179.383 176.870 0.001 0.000 1.072 86 L CA 1.530 56.371 54.840 0.001 0.000 0.758 86 L CB -1.003 41.057 42.059 0.001 0.000 0.889 86 L HN 0.337 nan 8.230 nan 0.000 0.433 87 L N -0.119 121.104 121.223 0.001 0.000 2.265 87 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 87 L C 3.269 180.140 176.870 0.001 0.000 1.117 87 L CA 1.308 56.149 54.840 0.001 0.000 0.782 87 L CB -1.089 40.971 42.059 0.001 0.000 0.914 87 L HN 0.462 nan 8.230 nan 0.000 0.441 88 Q N 0.391 120.191 119.800 0.001 0.000 2.119 88 Q HA -0.226 4.113 4.340 -0.002 0.000 0.201 88 Q C 2.011 178.012 176.000 0.001 0.000 0.972 88 Q CA 1.718 57.521 55.803 0.001 0.000 0.847 88 Q CB -0.618 28.121 28.738 0.001 0.000 0.903 88 Q HN 0.702 nan 8.270 nan 0.000 0.433 89 Q N -0.693 119.107 119.800 0.001 0.000 2.250 89 Q HA -0.030 4.310 4.340 -0.002 0.000 0.200 89 Q C 1.993 177.993 176.000 0.001 0.000 0.941 89 Q CA 1.030 56.834 55.803 0.001 0.000 0.872 89 Q CB 0.046 28.785 28.738 0.001 0.000 0.965 89 Q HN 0.854 nan 8.270 nan 0.000 0.480 90 E N 2.098 122.299 120.200 0.001 0.000 2.033 90 E HA -0.244 4.105 4.350 -0.002 0.000 0.199 90 E C 2.082 178.682 176.600 0.001 0.000 1.011 90 E CA 1.400 57.800 56.400 0.001 0.000 0.815 90 E CB 0.085 29.786 29.700 0.001 0.000 0.755 90 E HN 0.226 nan 8.360 nan 0.000 0.451 91 R N 0.161 120.661 120.500 0.001 0.000 2.115 91 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 91 R C -0.380 175.921 176.300 0.001 0.000 1.133 91 R CA 2.539 58.640 56.100 0.001 0.000 0.935 91 R CB -1.360 28.941 30.300 0.001 0.000 0.853 91 R HN 0.428 nan 8.270 nan 0.000 0.433 92 P HA -0.156 nan 4.420 nan 0.000 0.217 92 P C 1.281 178.581 177.300 0.001 0.000 1.150 92 P CA 1.245 64.345 63.100 0.001 0.000 0.832 92 P CB -0.081 31.620 31.700 0.001 0.000 0.787 93 I N 1.005 121.575 120.570 0.001 0.000 2.032 93 I HA -0.234 3.935 4.170 -0.002 0.000 0.228 93 I C 2.762 178.879 176.117 0.000 0.000 1.030 93 I CA 1.591 62.891 61.300 0.001 0.000 1.318 93 I CB -1.645 36.355 38.000 0.001 0.000 1.049 93 I HN -0.014 nan 8.210 nan 0.000 0.387 94 R N 0.348 120.848 120.500 0.000 0.000 2.153 94 R HA -0.250 4.089 4.340 -0.002 0.000 0.252 94 R C 1.964 178.264 176.300 0.000 0.000 1.158 94 R CA 1.518 57.618 56.100 0.000 0.000 0.975 94 R CB -0.685 29.615 30.300 0.000 0.000 0.871 94 R HN 0.505 nan 8.270 nan 0.000 0.450 95 N N 0.530 119.230 118.700 0.000 0.000 1.997 95 N HA -0.136 4.603 4.740 -0.002 0.000 0.198 95 N C 1.735 177.245 175.510 0.000 0.000 1.070 95 N CA 1.733 54.783 53.050 0.000 0.000 0.864 95 N CB -0.699 37.788 38.487 0.000 0.000 1.066 95 N HN -0.005 nan 8.380 nan 0.000 0.425 96 S N -0.096 115.604 115.700 0.000 0.000 2.423 96 S HA -0.113 4.357 4.470 -0.002 0.000 0.238 96 S C 2.072 176.673 174.600 0.000 0.000 1.028 96 S CA 0.694 58.894 58.200 0.000 0.000 1.000 96 S CB -0.279 62.921 63.200 0.000 0.000 0.797 96 S HN 0.134 nan 8.310 nan 0.000 0.487 97 V N 1.979 121.893 119.914 0.000 0.000 2.229 97 V HA -0.153 3.966 4.120 -0.002 0.000 0.243 97 V C 2.000 178.094 176.094 0.000 0.000 1.042 97 V CA 1.793 64.093 62.300 0.000 0.000 1.000 97 V CB -0.496 31.327 31.823 0.000 0.000 0.637 97 V HN 0.456 nan 8.190 nan 0.000 0.446 98 D N -0.645 119.755 120.400 0.000 0.000 2.263 98 D HA -0.191 4.448 4.640 -0.002 0.000 0.208 98 D C 2.039 178.339 176.300 0.000 0.000 0.971 98 D CA 1.162 55.163 54.000 0.000 0.000 0.867 98 D CB 0.031 40.831 40.800 0.000 0.000 0.929 98 D HN 0.591 nan 8.370 nan 0.000 0.492 99 E N 0.807 121.007 120.200 0.000 0.000 2.204 99 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 99 E C 2.235 178.835 176.600 0.000 0.000 0.989 99 E CA 0.706 57.106 56.400 0.000 0.000 0.824 99 E CB -0.065 29.635 29.700 0.000 0.000 0.756 99 E HN 0.233 nan 8.360 nan 0.000 0.477 100 L N 1.089 122.312 121.223 0.000 0.000 1.893 100 L HA -0.128 4.211 4.340 -0.002 0.000 0.218 100 L C 2.057 178.927 176.870 0.000 0.000 1.124 100 L CA 2.264 57.104 54.840 0.000 0.000 0.850 100 L CB -2.354 39.706 42.059 0.000 0.000 0.904 100 L HN 0.558 nan 8.230 nan 0.000 0.462 101 N N -0.133 118.567 118.700 0.000 0.000 1.887 101 N HA -0.461 4.278 4.740 -0.002 0.000 0.138 101 N C 1.606 177.116 175.510 0.000 0.000 0.562 101 N CA 2.137 55.187 53.050 0.000 0.000 0.831 101 N CB -1.178 37.309 38.487 0.000 0.000 0.819 101 N HN 0.762 nan 8.380 nan 0.000 1.287 102 N N 1.024 119.724 118.700 0.000 0.000 2.027 102 N HA -0.265 4.474 4.740 -0.002 0.000 0.200 102 N C 1.437 176.948 175.510 0.000 0.000 1.042 102 N CA 1.840 54.890 53.050 0.000 0.000 0.871 102 N CB -0.745 37.742 38.487 0.000 0.000 1.063 102 N HN 0.626 nan 8.380 nan 0.000 0.438 103 N N 0.794 119.494 118.700 0.000 0.000 2.364 103 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 103 N C 1.592 177.102 175.510 0.000 0.000 1.022 103 N CA 0.652 53.702 53.050 0.000 0.000 0.883 103 N CB 0.011 38.498 38.487 0.000 0.000 0.965 103 N HN 0.027 nan 8.380 nan 0.000 0.438 104 V N 0.324 120.238 119.914 0.000 0.000 3.129 104 V HA -0.044 4.075 4.120 -0.002 0.000 0.259 104 V C 0.215 176.309 176.094 0.000 0.000 1.116 104 V CA 1.102 63.402 62.300 0.000 0.000 1.127 104 V CB -0.239 31.584 31.823 0.000 0.000 0.742 104 V HN 0.502 nan 8.190 nan 0.000 0.474 105 E N 0.000 120.200 120.200 0.000 0.000 2.725 105 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 105 E CA 0.000 56.400 56.400 0.000 0.000 0.976 105 E CB 0.000 29.700 29.700 0.000 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440