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_K 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 0.001 0.000 1.064 55 V N 0.119 120.034 119.914 0.000 0.000 2.878 55 V HA -0.012 4.111 4.120 0.004 0.000 0.250 55 V C 1.571 177.665 176.094 0.000 0.000 1.075 55 V CA 1.376 63.676 62.300 0.000 0.000 1.096 55 V CB 0.462 32.285 31.823 0.000 0.000 0.724 55 V HN 0.333 nan 8.190 nan 0.000 0.467 56 E N 0.376 120.576 120.200 0.001 0.000 3.172 56 E HA 0.418 4.770 4.350 0.004 0.000 0.339 56 E C 0.469 177.070 176.600 0.001 0.000 0.677 56 E CA -0.217 56.184 56.400 0.001 0.000 1.512 56 E CB 0.538 30.238 29.700 0.001 0.000 2.231 56 E HN 0.212 nan 8.360 nan 0.000 0.534 57 R N -0.059 120.441 120.500 0.001 0.000 4.264 57 R HA 0.182 4.524 4.340 0.004 0.000 0.269 57 R C -2.184 174.117 176.300 0.001 0.000 1.051 57 R CA -0.391 55.709 56.100 0.001 0.000 1.332 57 R CB 0.281 30.582 30.300 0.001 0.000 1.251 57 R HN 0.046 nan 8.270 nan 0.000 0.538 58 K N 3.526 123.927 120.400 0.001 0.000 2.293 58 K HA 0.647 4.969 4.320 0.004 0.000 0.267 58 K C -0.182 176.419 176.600 0.001 0.000 1.010 58 K CA -0.426 55.861 56.287 0.001 0.000 0.875 58 K CB 1.846 34.347 32.500 0.001 0.000 1.106 58 K HN 0.726 nan 8.250 nan 0.000 0.450 59 A N 5.172 127.993 122.820 0.001 0.000 2.492 59 A HA 0.254 4.577 4.320 0.004 0.000 0.236 59 A C -1.677 175.908 177.584 0.002 0.000 1.078 59 A CA -0.575 51.462 52.037 0.001 0.000 0.773 59 A CB -0.606 18.395 19.000 0.001 0.000 1.023 59 A HN 0.519 nan 8.150 nan 0.000 0.504 60 P HA 0.432 nan 4.420 nan 0.000 0.294 60 P C -1.516 175.785 177.300 0.002 0.000 1.294 60 P CA -0.327 62.774 63.100 0.002 0.000 0.827 60 P CB 1.418 33.119 31.700 0.002 0.000 0.992 61 D N 1.725 122.126 120.400 0.003 0.000 2.389 61 D HA 0.446 5.088 4.640 0.004 0.000 0.256 61 D C -0.249 176.053 176.300 0.003 0.000 1.239 61 D CA -0.114 53.888 54.000 0.003 0.000 0.925 61 D CB 2.072 42.875 40.800 0.004 0.000 1.145 61 D HN 0.404 nan 8.370 nan 0.000 0.542 62 A N 0.401 123.223 122.820 0.003 0.000 2.284 62 A HA 0.782 5.104 4.320 0.004 0.000 0.317 62 A C 0.879 178.466 177.584 0.005 0.000 1.120 62 A CA -0.273 51.766 52.037 0.004 0.000 0.900 62 A CB 0.359 19.361 19.000 0.003 0.000 1.319 62 A HN 0.493 nan 8.150 nan 0.000 0.494 63 G N -0.848 107.954 108.800 0.005 0.000 2.310 63 G HA2 0.370 4.332 3.960 0.004 0.000 0.235 63 G HA3 0.370 4.332 3.960 0.004 0.000 0.235 63 G C 0.430 175.335 174.900 0.007 0.000 0.339 63 G CA 1.002 46.106 45.100 0.006 0.000 1.058 63 G HN 1.817 nan 8.290 nan 0.000 0.460 64 G N 0.002 108.808 108.800 0.009 0.000 2.649 64 G HA2 0.874 4.836 3.960 0.004 0.000 0.290 64 G HA3 0.874 4.836 3.960 0.004 0.000 0.290 64 G C -0.467 174.442 174.900 0.015 0.000 1.426 64 G CA 0.168 45.276 45.100 0.012 0.000 0.794 64 G HN 1.977 nan 8.290 nan 0.000 0.483 65 C N -0.866 118.447 119.300 0.022 0.000 3.288 65 C HA 0.827 5.289 4.460 0.004 0.000 0.318 65 C C -0.463 174.548 174.990 0.036 0.000 1.356 65 C CA -1.170 57.862 59.018 0.024 0.000 1.359 65 C CB 0.799 28.553 27.740 0.025 0.000 1.688 65 C HN 1.215 nan 8.230 nan 0.000 0.467 66 L N 2.650 123.890 121.223 0.028 0.000 2.305 66 L HA 0.435 4.778 4.340 0.004 0.000 0.281 66 L C 0.489 177.385 176.870 0.043 0.000 1.085 66 L CA 0.023 54.884 54.840 0.035 0.000 0.813 66 L CB 0.516 42.581 42.059 0.010 0.000 1.157 66 L HN 0.994 nan 8.230 nan 0.000 0.436 67 H N 4.249 123.319 119.070 -0.000 0.000 2.764 67 H HA 0.097 4.653 4.556 -0.000 0.000 0.341 67 H C 0.928 176.256 175.328 -0.000 0.000 1.072 67 H CA 0.374 56.422 56.048 -0.000 0.000 1.444 67 H CB 1.918 31.680 29.762 -0.000 0.000 1.458 67 H HN 1.024 nan 8.280 nan 0.000 0.572 68 A N 4.289 126.568 122.820 -0.901 0.000 1.940 68 A HA -0.217 4.106 4.320 0.004 0.000 0.221 68 A C 1.042 178.294 177.584 -0.554 0.000 1.190 68 A CA 1.830 53.496 52.037 -0.617 0.000 0.647 68 A CB -0.345 18.375 19.000 -0.467 0.000 0.821 68 A HN 0.826 nan 8.150 nan 0.000 0.457 69 D N -1.591 118.314 120.400 -0.825 0.000 2.264 69 D HA 0.320 4.962 4.640 0.004 0.000 0.250 69 D C -1.802 174.556 176.300 0.096 0.000 1.113 69 D CA -2.345 51.628 54.000 -0.044 0.000 0.871 69 D CB 1.278 42.239 40.800 0.269 0.000 1.167 69 D HN -0.068 nan 8.370 nan 0.000 0.447 70 P HA -0.132 nan 4.420 nan 0.000 0.213 70 P C 0.573 177.915 177.300 0.071 0.000 1.170 70 P CA 1.073 64.197 63.100 0.040 0.000 0.902 70 P CB 0.223 31.935 31.700 0.020 0.000 0.789 71 D N -1.522 118.921 120.400 0.072 0.000 2.322 71 D HA -0.133 4.510 4.640 0.004 0.000 0.210 71 D C 1.601 177.940 176.300 0.064 0.000 0.983 71 D CA 1.076 55.112 54.000 0.059 0.000 0.902 71 D CB -0.379 40.449 40.800 0.047 0.000 0.905 71 D HN 0.208 nan 8.370 nan 0.000 0.483 72 L N -1.206 120.092 121.223 0.125 0.000 2.445 72 L HA 0.265 4.608 4.340 0.004 0.000 0.207 72 L C 1.820 178.752 176.870 0.104 0.000 1.053 72 L CA 0.641 55.526 54.840 0.076 0.000 0.841 72 L CB -0.602 41.437 42.059 -0.034 0.000 1.074 72 L HN 0.097 nan 8.230 nan 0.000 0.479 73 G N 0.459 109.359 108.800 0.167 0.000 2.627 73 G HA2 -0.325 3.638 3.960 0.004 0.000 0.312 73 G HA3 -0.325 3.638 3.960 0.004 0.000 0.312 73 G C 0.147 175.112 174.900 0.107 0.000 1.299 73 G CA 0.259 45.424 45.100 0.109 0.000 0.989 73 G HN 0.267 nan 8.290 nan 0.000 0.547 74 V N 0.066 120.015 119.914 0.059 0.000 2.681 74 V HA 0.330 4.453 4.120 0.004 0.000 0.306 74 V C 0.885 177.003 176.094 0.040 0.000 1.077 74 V CA 0.889 63.216 62.300 0.045 0.000 1.224 74 V CB -0.140 31.699 31.823 0.027 0.000 0.879 74 V HN 0.684 nan 8.190 nan 0.000 0.494 75 L N 4.821 126.068 121.223 0.040 0.000 2.356 75 L HA 0.577 4.919 4.340 0.004 0.000 0.277 75 L C -0.230 176.650 176.870 0.016 0.000 0.996 75 L CA -0.221 54.634 54.840 0.024 0.000 0.822 75 L CB 1.738 43.817 42.059 0.034 0.000 1.256 75 L HN 0.714 nan 8.230 nan 0.000 0.413 76 C N 1.641 120.945 119.300 0.007 0.000 2.407 76 C HA 0.565 5.028 4.460 0.004 0.000 0.366 76 C C -1.962 173.030 174.990 0.003 0.000 1.213 76 C CA -1.391 57.630 59.018 0.006 0.000 2.011 76 C CB 0.926 28.669 27.740 0.004 0.000 2.306 76 C HN 0.551 nan 8.230 nan 0.000 0.527 77 P HA 0.116 nan 4.420 nan 0.000 0.262 77 P C 0.244 177.544 177.300 -0.000 0.000 1.182 77 P CA 0.507 63.608 63.100 0.002 0.000 0.761 77 P CB 0.216 31.917 31.700 0.002 0.000 0.795 78 T N 0.102 114.655 114.554 -0.001 0.000 2.748 78 T HA 0.192 4.545 4.350 0.004 0.000 0.304 78 T C 1.716 176.415 174.700 -0.002 0.000 1.041 78 T CA 0.150 62.249 62.100 -0.003 0.000 1.033 78 T CB 0.603 69.469 68.868 -0.003 0.000 0.995 78 T HN 0.394 nan 8.240 nan 0.000 0.536 79 G N -0.465 108.333 108.800 -0.003 0.000 2.422 79 G HA2 -0.175 3.788 3.960 0.004 0.000 0.218 79 G HA3 -0.175 3.788 3.960 0.004 0.000 0.218 79 G C 1.885 176.785 174.900 -0.001 0.000 1.146 79 G CA 0.838 45.937 45.100 -0.002 0.000 0.769 79 G HN 0.867 nan 8.290 nan 0.000 0.547 80 C N -0.077 119.222 119.300 -0.002 0.000 2.413 80 C HA -0.076 4.386 4.460 0.004 0.000 0.277 80 C C 2.980 177.970 174.990 -0.001 0.000 1.228 80 C CA 1.003 60.020 59.018 -0.001 0.000 1.731 80 C CB -0.696 27.043 27.740 -0.002 0.000 2.042 80 C HN 0.443 nan 8.230 nan 0.000 0.468 81 Q N 0.489 120.289 119.800 -0.000 0.000 2.062 81 Q HA -0.204 4.139 4.340 0.004 0.000 0.209 81 Q C 2.161 178.161 176.000 0.001 0.000 0.996 81 Q CA 1.749 57.552 55.803 0.001 0.000 0.859 81 Q CB -0.765 27.974 28.738 0.001 0.000 0.920 81 Q HN 0.694 nan 8.270 nan 0.000 0.415 82 L N 0.560 121.783 121.223 0.000 0.000 1.943 82 L HA -0.268 4.075 4.340 0.004 0.000 0.215 82 L C 2.807 179.677 176.870 0.000 0.000 1.074 82 L CA 1.823 56.663 54.840 0.000 0.000 0.759 82 L CB -0.986 41.073 42.059 0.000 0.000 0.888 82 L HN 0.321 nan 8.230 nan 0.000 0.433 83 Q N 0.414 120.214 119.800 -0.000 0.000 1.991 83 Q HA -0.380 3.962 4.340 0.004 0.000 0.213 83 Q C 2.228 178.228 176.000 0.000 0.000 1.022 83 Q CA 3.393 59.196 55.803 -0.000 0.000 0.877 83 Q CB -0.299 28.439 28.738 -0.001 0.000 0.970 83 Q HN 0.558 nan 8.270 nan 0.000 0.414 84 E N 0.201 120.401 120.200 0.000 0.000 2.147 84 E HA -0.212 4.141 4.350 0.004 0.000 0.199 84 E C 1.904 178.504 176.600 0.001 0.000 1.005 84 E CA 2.078 58.478 56.400 0.000 0.000 0.810 84 E CB -1.183 28.518 29.700 0.000 0.000 0.736 84 E HN 0.726 nan 8.360 nan 0.000 0.460 85 A N 0.147 122.968 122.820 0.001 0.000 1.978 85 A HA 0.014 4.337 4.320 0.004 0.000 0.220 85 A C 2.496 180.081 177.584 0.001 0.000 1.170 85 A CA 1.470 53.508 52.037 0.001 0.000 0.636 85 A CB -0.366 18.635 19.000 0.001 0.000 0.810 85 A HN 0.501 nan 8.150 nan 0.000 0.448 86 L N -0.813 120.411 121.223 0.001 0.000 1.948 86 L HA -0.148 4.194 4.340 0.004 0.000 0.212 86 L C 2.430 179.300 176.870 0.000 0.000 1.074 86 L CA 1.139 55.979 54.840 0.000 0.000 0.753 86 L CB -0.578 41.481 42.059 0.000 0.000 0.888 86 L HN 0.326 nan 8.230 nan 0.000 0.432 87 L N 0.241 121.464 121.223 0.000 0.000 2.351 87 L HA -0.274 4.068 4.340 0.004 0.000 0.220 87 L C 2.930 179.800 176.870 0.000 0.000 1.127 87 L CA 1.817 56.658 54.840 0.000 0.000 0.786 87 L CB -1.041 41.018 42.059 0.000 0.000 0.914 87 L HN 0.522 nan 8.230 nan 0.000 0.443 88 Q N -0.652 119.148 119.800 0.001 0.000 2.369 88 Q HA -0.190 4.153 4.340 0.004 0.000 0.206 88 Q C 1.938 177.938 176.000 0.001 0.000 0.963 88 Q CA 1.214 57.017 55.803 0.001 0.000 0.894 88 Q CB -0.314 28.425 28.738 0.001 0.000 0.965 88 Q HN 0.574 nan 8.270 nan 0.000 0.475 89 Q N -1.216 118.585 119.800 0.001 0.000 2.392 89 Q HA 0.117 4.460 4.340 0.004 0.000 0.219 89 Q C 1.848 177.848 176.000 0.000 0.000 0.895 89 Q CA 0.605 56.408 55.803 0.001 0.000 0.929 89 Q CB 0.603 29.341 28.738 0.001 0.000 1.077 89 Q HN 0.833 nan 8.270 nan 0.000 0.532 90 E N 1.350 121.550 120.200 0.000 0.000 1.992 90 E HA -0.263 4.089 4.350 0.004 0.000 0.202 90 E C 1.512 178.112 176.600 0.000 0.000 1.007 90 E CA 1.437 57.837 56.400 0.000 0.000 0.857 90 E CB 0.089 29.789 29.700 0.000 0.000 0.796 90 E HN 0.122 nan 8.360 nan 0.000 0.486 91 R N 0.650 121.151 120.500 0.000 0.000 2.227 91 R HA -0.228 4.115 4.340 0.004 0.000 0.246 91 R C -0.345 175.955 176.300 0.000 0.000 1.119 91 R CA 2.987 59.087 56.100 0.000 0.000 0.930 91 R CB -2.006 28.294 30.300 0.000 0.000 0.912 91 R HN 0.458 nan 8.270 nan 0.000 0.435 92 P HA -0.190 nan 4.420 nan 0.000 0.215 92 P C 1.218 178.518 177.300 0.000 0.000 1.157 92 P CA 1.513 64.614 63.100 0.000 0.000 0.874 92 P CB -0.071 31.629 31.700 0.000 0.000 0.790 93 I N 0.366 120.936 120.570 0.000 0.000 2.058 93 I HA -0.229 3.944 4.170 0.004 0.000 0.235 93 I C 2.777 178.895 176.117 0.000 0.000 1.053 93 I CA 1.426 62.726 61.300 0.000 0.000 1.313 93 I CB -1.346 36.654 38.000 0.000 0.000 1.039 93 I HN -0.164 nan 8.210 nan 0.000 0.396 94 R N 0.717 121.217 120.500 0.000 0.000 2.190 94 R HA -0.264 4.078 4.340 0.004 0.000 0.255 94 R C 1.973 178.273 176.300 0.000 0.000 1.143 94 R CA 2.000 58.100 56.100 0.000 0.000 0.965 94 R CB -1.515 28.785 30.300 0.000 0.000 0.889 94 R HN 0.596 nan 8.270 nan 0.000 0.448 95 N N 0.159 118.859 118.700 0.000 0.000 2.062 95 N HA -0.082 4.660 4.740 0.004 0.000 0.191 95 N C 1.811 177.321 175.510 0.000 0.000 1.042 95 N CA 1.510 54.560 53.050 0.000 0.000 0.845 95 N CB -0.231 38.256 38.487 0.000 0.000 1.024 95 N HN 0.128 nan 8.380 nan 0.000 0.424 96 S N 0.918 116.618 115.700 0.000 0.000 2.400 96 S HA -0.122 4.351 4.470 0.004 0.000 0.234 96 S C 2.239 176.839 174.600 0.000 0.000 1.049 96 S CA 1.017 59.217 58.200 0.000 0.000 1.039 96 S CB -0.406 62.794 63.200 0.000 0.000 0.856 96 S HN 0.116 nan 8.310 nan 0.000 0.465 97 V N 2.178 122.092 119.914 0.000 0.000 2.255 97 V HA -0.115 4.007 4.120 0.004 0.000 0.243 97 V C 1.903 177.997 176.094 0.000 0.000 1.038 97 V CA 1.726 64.026 62.300 0.000 0.000 1.008 97 V CB -0.554 31.270 31.823 0.000 0.000 0.645 97 V HN 0.398 nan 8.190 nan 0.000 0.449 98 D N -0.397 120.003 120.400 0.000 0.000 2.310 98 D HA -0.160 4.483 4.640 0.004 0.000 0.212 98 D C 1.931 178.231 176.300 0.000 0.000 0.965 98 D CA 0.712 54.712 54.000 0.000 0.000 0.879 98 D CB -0.117 40.683 40.800 0.000 0.000 0.921 98 D HN 0.533 nan 8.370 nan 0.000 0.510 99 E N 0.096 120.296 120.200 0.000 0.000 2.511 99 E HA -0.024 4.329 4.350 0.004 0.000 0.196 99 E C 2.007 178.607 176.600 0.000 0.000 1.066 99 E CA -0.117 56.284 56.400 0.000 0.000 0.871 99 E CB 0.103 29.803 29.700 0.000 0.000 0.863 99 E HN 0.252 nan 8.360 nan 0.000 0.520 100 L N 0.523 121.746 121.223 0.000 0.000 2.117 100 L HA -0.075 4.267 4.340 0.004 0.000 0.200 100 L C 2.103 178.973 176.870 0.000 0.000 1.110 100 L CA 1.827 56.667 54.840 0.000 0.000 0.774 100 L CB -2.045 40.014 42.059 0.000 0.000 0.934 100 L HN 0.357 nan 8.230 nan 0.000 0.456 101 N N 0.529 119.229 118.700 0.000 0.000 2.112 101 N HA -0.369 4.374 4.740 0.004 0.000 0.200 101 N C 1.484 176.994 175.510 0.000 0.000 1.011 101 N CA 2.167 55.217 53.050 0.000 0.000 0.891 101 N CB -1.007 37.480 38.487 0.000 0.000 1.060 101 N HN 0.695 nan 8.380 nan 0.000 0.478 102 N N 0.222 118.922 118.700 0.000 0.000 2.060 102 N HA -0.202 4.541 4.740 0.004 0.000 0.195 102 N C 1.157 176.667 175.510 0.000 0.000 1.028 102 N CA 1.353 54.403 53.050 0.000 0.000 0.861 102 N CB -0.749 37.738 38.487 0.000 0.000 1.029 102 N HN 0.553 nan 8.380 nan 0.000 0.428 103 N N 0.019 118.719 118.700 0.000 0.000 2.457 103 N HA -0.002 4.741 4.740 0.004 0.000 0.180 103 N C 1.041 176.551 175.510 0.000 0.000 1.050 103 N CA 0.132 53.182 53.050 0.000 0.000 0.906 103 N CB 0.444 38.931 38.487 0.000 0.000 0.968 103 N HN 0.007 nan 8.380 nan 0.000 0.445 104 V N 0.959 120.873 119.914 0.000 0.000 3.129 104 V HA -0.045 4.078 4.120 0.004 0.000 0.259 104 V C 0.886 176.980 176.094 0.000 0.000 1.116 104 V CA 0.978 63.278 62.300 0.000 0.000 1.127 104 V CB -0.368 31.455 31.823 0.000 0.000 0.742 104 V HN 0.365 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 4.353 4.350 0.004 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