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 3mcb_1_A DATA FIRST_RESID 79 DATA SEQUENCE AMSKLGLRQV TGVTRVTIRK SKNILFVITK PDVYKSPASD TYIVFGEAKI DATA SEQUENCE EDLS 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 79 A HA 0.000 nan 4.320 nan 0.000 0.244 79 A C 0.000 177.561 177.584 -0.039 0.000 1.274 79 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 79 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 80 M N 1.305 120.865 119.600 -0.066 0.000 2.260 80 M HA -0.090 4.389 4.480 -0.000 0.000 0.261 80 M C 2.103 178.400 176.300 -0.004 0.000 1.066 80 M CA 2.066 57.301 55.300 -0.107 0.000 1.082 80 M CB -1.417 31.004 32.600 -0.298 0.000 1.388 80 M HN 0.607 nan 8.290 nan 0.000 0.419 81 S N 0.208 115.934 115.700 0.044 0.000 2.383 81 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 81 S C 1.816 176.431 174.600 0.024 0.000 1.026 81 S CA 1.165 59.398 58.200 0.055 0.000 0.981 81 S CB 0.025 63.260 63.200 0.058 0.000 0.818 81 S HN 0.441 nan 8.310 nan 0.000 0.472 82 K N 0.524 120.929 120.400 0.008 0.000 2.362 82 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 82 K C 1.192 177.790 176.600 -0.004 0.000 1.046 82 K CA 0.694 56.981 56.287 0.001 0.000 0.952 82 K CB -0.073 32.424 32.500 -0.005 0.000 0.753 82 K HN 0.395 nan 8.250 nan 0.000 0.466 83 L N -0.684 120.534 121.223 -0.008 0.000 2.628 83 L HA 0.180 4.520 4.340 -0.000 0.000 0.229 83 L C 1.054 177.922 176.870 -0.003 0.000 1.137 83 L CA 0.171 55.004 54.840 -0.012 0.000 0.909 83 L CB 0.152 42.196 42.059 -0.026 0.000 1.137 83 L HN 0.374 nan 8.230 nan 0.000 0.470 84 G N 0.643 109.448 108.800 0.008 0.000 2.179 84 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 84 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 84 G C 0.260 175.177 174.900 0.028 0.000 0.977 84 G CA -0.210 44.898 45.100 0.013 0.000 0.641 84 G HN 0.241 nan 8.290 nan 0.000 0.533 85 L N 1.628 122.879 121.223 0.048 0.000 2.315 85 L HA 0.430 4.770 4.340 -0.000 0.000 0.283 85 L C 0.709 177.711 176.870 0.220 0.000 1.089 85 L CA -0.600 54.308 54.840 0.113 0.000 0.833 85 L CB 0.641 42.748 42.059 0.080 0.000 1.170 85 L HN 0.061 nan 8.230 nan 0.000 0.442 86 R N 3.603 124.207 120.500 0.173 0.000 2.255 86 R HA 0.212 4.552 4.340 -0.000 0.000 0.326 86 R C -0.303 176.039 176.300 0.070 0.000 0.986 86 R CA -0.616 55.558 56.100 0.123 0.000 0.847 86 R CB 1.574 31.897 30.300 0.038 0.000 1.111 86 R HN 0.601 nan 8.270 nan 0.000 0.452 87 Q N 2.106 121.877 119.800 -0.048 0.000 2.274 87 Q HA 0.034 4.374 4.340 -0.000 0.000 0.280 87 Q C -0.466 175.412 176.000 -0.203 0.000 1.047 87 Q CA 0.041 55.591 55.803 -0.422 0.000 0.907 87 Q CB 0.796 29.293 28.738 -0.402 0.000 1.171 87 Q HN 0.313 nan 8.270 nan 0.000 0.381 88 V N 5.312 125.113 119.914 -0.188 0.000 2.397 88 V HA 0.022 4.142 4.120 -0.000 0.000 0.262 88 V C 0.646 176.699 176.094 -0.068 0.000 1.047 88 V CA -0.045 62.222 62.300 -0.055 0.000 1.003 88 V CB 0.105 31.954 31.823 0.043 0.000 1.037 88 V HN 0.914 nan 8.190 nan 0.000 0.480 89 T N 2.212 116.739 114.554 -0.045 0.000 2.867 89 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 89 T C 1.250 175.935 174.700 -0.025 0.000 0.989 89 T CA 0.390 62.467 62.100 -0.039 0.000 1.159 89 T CB 0.895 69.749 68.868 -0.023 0.000 0.928 89 T HN 1.721 nan 8.240 nan 0.000 0.538 90 G N 2.169 110.953 108.800 -0.026 0.000 2.148 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 90 G C 0.104 174.997 174.900 -0.012 0.000 0.981 90 G CA -0.112 44.979 45.100 -0.015 0.000 0.670 90 G HN 1.143 nan 8.290 nan 0.000 0.528 91 V N 1.774 121.679 119.914 -0.015 0.000 2.479 91 V HA 0.418 4.537 4.120 -0.000 0.000 0.281 91 V C 1.659 177.752 176.094 -0.002 0.000 1.031 91 V CA 1.281 63.576 62.300 -0.009 0.000 1.038 91 V CB 1.036 32.855 31.823 -0.007 0.000 0.981 91 V HN 0.731 nan 8.190 nan 0.000 0.478 92 T N 2.103 116.658 114.554 0.001 0.000 3.010 92 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 92 T C 0.484 175.191 174.700 0.011 0.000 1.020 92 T CA -0.259 61.845 62.100 0.007 0.000 0.938 92 T CB 0.229 69.100 68.868 0.005 0.000 1.049 92 T HN 0.556 nan 8.240 nan 0.000 0.522 93 R N 0.303 120.808 120.500 0.009 0.000 2.563 93 R HA 0.562 4.902 4.340 -0.000 0.000 0.262 93 R C -2.543 173.761 176.300 0.007 0.000 1.128 93 R CA -0.487 55.620 56.100 0.012 0.000 0.969 93 R CB 2.013 32.319 30.300 0.009 0.000 1.251 93 R HN 0.100 nan 8.270 nan 0.000 0.442 94 V N 2.981 122.904 119.914 0.015 0.000 2.588 94 V HA 0.560 4.680 4.120 -0.000 0.000 0.304 94 V C -0.294 175.814 176.094 0.024 0.000 1.042 94 V CA -0.581 61.724 62.300 0.008 0.000 0.877 94 V CB 1.998 33.825 31.823 0.006 0.000 0.996 94 V HN 0.920 nan 8.190 nan 0.000 0.425 95 T N 2.355 116.919 114.554 0.018 0.000 2.863 95 T HA 0.853 5.203 4.350 -0.000 0.000 0.285 95 T C -0.899 173.827 174.700 0.045 0.000 1.009 95 T CA -0.602 61.522 62.100 0.039 0.000 0.989 95 T CB 1.763 70.645 68.868 0.024 0.000 1.004 95 T HN 0.346 nan 8.240 nan 0.000 0.455 96 I N 1.959 122.587 120.570 0.097 0.000 2.468 96 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 96 I C -0.017 176.186 176.117 0.144 0.000 1.038 96 I CA -0.794 60.575 61.300 0.114 0.000 1.083 96 I CB 1.936 40.019 38.000 0.140 0.000 1.223 96 I HN 0.590 nan 8.210 nan 0.000 0.443 97 R N 5.604 126.151 120.500 0.078 0.000 2.207 97 R HA 0.308 4.648 4.340 -0.000 0.000 0.334 97 R C 0.864 177.202 176.300 0.063 0.000 1.013 97 R CA -0.449 55.680 56.100 0.049 0.000 0.858 97 R CB 0.945 31.255 30.300 0.016 0.000 1.094 97 R HN 0.496 nan 8.270 nan 0.000 0.457 98 K N 2.015 122.457 120.400 0.070 0.000 2.044 98 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 98 K C 0.909 177.534 176.600 0.042 0.000 1.045 98 K CA 2.095 58.435 56.287 0.088 0.000 0.951 98 K CB 0.165 32.752 32.500 0.144 0.000 0.738 98 K HN 0.693 nan 8.250 nan 0.000 0.443 99 S N -0.875 114.834 115.700 0.015 0.000 3.226 99 S HA 0.237 4.707 4.470 -0.000 0.000 0.195 99 S C 1.240 175.839 174.600 -0.002 0.000 0.793 99 S CA -0.305 57.899 58.200 0.007 0.000 0.816 99 S CB 0.524 63.725 63.200 0.003 0.000 0.847 99 S HN 0.081 nan 8.310 nan 0.000 0.630 100 K N 0.229 120.622 120.400 -0.012 0.000 2.591 100 K HA 0.356 4.676 4.320 -0.000 0.000 0.207 100 K C 0.336 176.921 176.600 -0.025 0.000 1.711 100 K CA 0.207 56.485 56.287 -0.015 0.000 1.059 100 K CB 0.090 32.583 32.500 -0.012 0.000 1.449 100 K HN 0.422 nan 8.250 nan 0.000 0.605 101 N N 0.001 118.680 118.700 -0.035 0.000 2.360 101 N HA 0.157 4.897 4.740 -0.000 0.000 0.211 101 N C -0.156 175.307 175.510 -0.078 0.000 1.147 101 N CA -0.213 52.809 53.050 -0.048 0.000 0.866 101 N CB 1.478 39.940 38.487 -0.043 0.000 1.206 101 N HN -0.085 nan 8.380 nan 0.000 0.478 102 I N 2.518 123.029 120.570 -0.099 0.000 2.371 102 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 102 I C -1.150 174.848 176.117 -0.198 0.000 1.028 102 I CA -0.227 60.961 61.300 -0.187 0.000 1.345 102 I CB 0.946 38.809 38.000 -0.228 0.000 1.407 102 I HN -0.025 nan 8.210 nan 0.000 0.501 103 L N 8.938 130.013 121.223 -0.247 0.000 2.372 103 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 103 L C -1.190 175.541 176.870 -0.232 0.000 0.988 103 L CA -0.180 54.566 54.840 -0.156 0.000 0.833 103 L CB 1.449 43.463 42.059 -0.076 0.000 1.236 103 L HN 0.313 nan 8.230 nan 0.000 0.410 104 F N 4.434 124.381 119.950 -0.006 0.000 2.410 104 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 104 F C 0.141 175.938 175.800 -0.004 0.000 1.106 104 F CA -0.363 57.634 58.000 -0.004 0.000 1.163 104 F CB 1.448 40.445 39.000 -0.005 0.000 1.129 104 F HN 0.093 nan 8.300 nan 0.000 0.516 105 V N 5.325 125.344 119.914 0.175 0.000 2.531 105 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 105 V C -0.392 175.758 176.094 0.092 0.000 1.034 105 V CA -0.750 61.608 62.300 0.097 0.000 0.865 105 V CB 1.897 33.750 31.823 0.050 0.000 0.995 105 V HN 0.479 nan 8.190 nan 0.000 0.424 106 I N 4.148 124.761 120.570 0.071 0.000 2.371 106 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 106 I C 1.356 177.502 176.117 0.047 0.000 1.031 106 I CA -0.026 61.310 61.300 0.060 0.000 1.180 106 I CB 1.876 39.908 38.000 0.054 0.000 1.336 106 I HN 0.797 nan 8.210 nan 0.000 0.467 107 T N 0.991 115.572 114.554 0.044 0.000 3.081 107 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 107 T C 0.930 175.650 174.700 0.034 0.000 1.113 107 T CA 0.311 62.431 62.100 0.034 0.000 1.082 107 T CB -0.003 68.883 68.868 0.029 0.000 0.939 107 T HN 0.396 nan 8.240 nan 0.000 0.506 108 K N 2.626 123.052 120.400 0.043 0.000 2.954 108 K HA 0.359 4.679 4.320 -0.000 0.000 0.171 108 K C -2.906 173.732 176.600 0.063 0.000 1.079 108 K CA -1.914 54.400 56.287 0.046 0.000 0.908 108 K CB 1.203 33.729 32.500 0.044 0.000 1.142 108 K HN 0.213 nan 8.250 nan 0.000 0.613 109 P HA 0.254 nan 4.420 nan 0.000 0.279 109 P C -1.160 176.198 177.300 0.097 0.000 1.252 109 P CA -0.367 62.782 63.100 0.082 0.000 0.811 109 P CB 1.302 33.035 31.700 0.055 0.000 1.035 110 D N 0.963 121.465 120.400 0.171 0.000 2.473 110 D HA 0.344 4.984 4.640 -0.000 0.000 0.253 110 D C -1.315 175.140 176.300 0.258 0.000 1.233 110 D CA -0.464 53.655 54.000 0.197 0.000 0.908 110 D CB 0.931 41.921 40.800 0.318 0.000 1.170 110 D HN -0.089 nan 8.370 nan 0.000 0.558 111 V N 4.469 124.390 119.914 0.013 0.000 2.459 111 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 111 V C -0.821 175.180 176.094 -0.156 0.000 1.029 111 V CA -0.629 61.698 62.300 0.045 0.000 0.874 111 V CB 1.135 32.988 31.823 0.050 0.000 0.985 111 V HN 0.403 nan 8.190 nan 0.000 0.438 112 Y N 2.925 123.292 120.300 0.112 0.000 2.409 112 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 112 Y C 0.028 175.907 175.900 -0.035 0.000 0.973 112 Y CA -1.054 57.087 58.100 0.069 0.000 1.064 112 Y CB 2.052 40.583 38.460 0.117 0.000 1.207 112 Y HN 0.539 nan 8.280 nan 0.000 0.452 113 K N 1.296 121.695 120.400 -0.003 0.000 2.221 113 K HA 0.517 4.836 4.320 -0.000 0.000 0.258 113 K C -0.869 175.646 176.600 -0.142 0.000 0.944 113 K CA -0.674 55.438 56.287 -0.293 0.000 0.823 113 K CB 1.144 33.376 32.500 -0.448 0.000 1.113 113 K HN 0.554 nan 8.250 nan 0.000 0.431 114 S N 4.784 120.378 115.700 -0.177 0.000 2.485 114 S HA 0.238 4.708 4.470 -0.000 0.000 0.312 114 S C -2.001 172.532 174.600 -0.112 0.000 1.102 114 S CA -1.161 56.981 58.200 -0.096 0.000 1.066 114 S CB 0.759 63.914 63.200 -0.075 0.000 1.102 114 S HN 0.542 nan 8.310 nan 0.000 0.519 115 P HA -0.091 nan 4.420 nan 0.000 0.222 115 P C 1.086 178.357 177.300 -0.048 0.000 1.142 115 P CA 1.077 64.138 63.100 -0.065 0.000 0.788 115 P CB 0.002 31.682 31.700 -0.033 0.000 0.767 116 A N -2.611 120.183 122.820 -0.043 0.000 2.275 116 A HA 0.247 4.566 4.320 -0.000 0.000 0.212 116 A C 1.376 178.941 177.584 -0.031 0.000 1.201 116 A CA 0.579 52.598 52.037 -0.029 0.000 0.843 116 A CB -0.133 18.854 19.000 -0.021 0.000 0.873 116 A HN 0.205 nan 8.150 nan 0.000 0.492 117 S N -0.836 114.835 115.700 -0.048 0.000 2.998 117 S HA 0.420 4.889 4.470 -0.000 0.000 0.323 117 S C -1.221 173.350 174.600 -0.050 0.000 1.141 117 S CA 0.127 58.303 58.200 -0.039 0.000 0.873 117 S CB 1.003 64.181 63.200 -0.036 0.000 1.315 117 S HN 0.362 nan 8.310 nan 0.000 0.637 118 D N 0.993 121.380 120.400 -0.022 0.000 2.772 118 D HA 0.258 4.898 4.640 -0.000 0.000 0.272 118 D C -0.521 175.813 176.300 0.056 0.000 1.314 118 D CA -0.095 53.916 54.000 0.019 0.000 0.835 118 D CB -0.132 40.706 40.800 0.062 0.000 1.080 118 D HN 0.202 nan 8.370 nan 0.000 0.482 119 T N 0.362 114.886 114.554 -0.049 0.000 2.856 119 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 119 T C -1.115 173.503 174.700 -0.137 0.000 1.008 119 T CA -0.353 61.752 62.100 0.008 0.000 0.997 119 T CB 1.212 70.074 68.868 -0.010 0.000 0.992 119 T HN -0.033 nan 8.240 nan 0.000 0.454 120 Y N 1.398 121.688 120.300 -0.016 0.000 2.409 120 Y HA 0.607 5.157 4.550 -0.000 0.000 0.343 120 Y C 0.048 175.917 175.900 -0.052 0.000 0.973 120 Y CA -1.221 56.871 58.100 -0.013 0.000 1.064 120 Y CB 1.183 39.633 38.460 -0.017 0.000 1.207 120 Y HN 0.449 nan 8.280 nan 0.000 0.452 121 I N 3.727 124.335 120.570 0.063 0.000 2.354 121 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 121 I C -0.950 175.070 176.117 -0.161 0.000 0.989 121 I CA -1.023 60.192 61.300 -0.140 0.000 1.188 121 I CB 1.412 39.241 38.000 -0.284 0.000 1.342 121 I HN 0.219 nan 8.210 nan 0.000 0.457 122 V N 6.932 126.696 119.914 -0.250 0.000 2.334 122 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 122 V C -0.362 175.591 176.094 -0.234 0.000 1.016 122 V CA -0.494 61.723 62.300 -0.139 0.000 0.832 122 V CB 0.741 32.533 31.823 -0.052 0.000 0.999 122 V HN 0.391 nan 8.190 nan 0.000 0.439 123 F N 2.819 122.839 119.950 0.117 0.000 2.394 123 F HA 0.842 5.368 4.527 -0.000 0.000 0.340 123 F C 0.933 176.773 175.800 0.066 0.000 1.105 123 F CA 0.148 58.199 58.000 0.085 0.000 1.124 123 F CB 1.956 41.021 39.000 0.109 0.000 1.145 123 F HN 0.714 nan 8.300 nan 0.000 0.505 124 G N 1.959 110.895 108.800 0.227 0.000 2.337 124 G HA2 0.041 4.001 3.960 -0.000 0.000 0.310 124 G HA3 0.041 4.001 3.960 -0.000 0.000 0.310 124 G C -1.770 173.186 174.900 0.094 0.000 1.534 124 G CA -1.198 43.986 45.100 0.141 0.000 0.982 124 G HN 0.503 nan 8.290 nan 0.000 0.672 125 E N 0.009 120.255 120.200 0.077 0.000 2.366 125 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 125 E C 0.679 177.318 176.600 0.066 0.000 1.015 125 E CA 0.372 56.810 56.400 0.063 0.000 0.906 125 E CB 1.275 31.008 29.700 0.055 0.000 0.979 125 E HN 0.822 nan 8.360 nan 0.000 0.443 126 A N 4.323 127.185 122.820 0.069 0.000 2.310 126 A HA 0.380 4.700 4.320 -0.000 0.000 0.299 126 A C -0.178 177.480 177.584 0.123 0.000 1.147 126 A CA -0.599 51.501 52.037 0.104 0.000 0.818 126 A CB 0.594 19.657 19.000 0.104 0.000 1.096 126 A HN 0.633 nan 8.150 nan 0.000 0.495 127 K N 1.309 121.788 120.400 0.132 0.000 2.295 127 K HA 0.786 5.106 4.320 -0.000 0.000 0.239 127 K C -1.382 175.281 176.600 0.104 0.000 0.991 127 K CA -0.675 55.673 56.287 0.102 0.000 0.845 127 K CB 1.563 34.095 32.500 0.054 0.000 1.197 127 K HN 0.478 nan 8.250 nan 0.000 0.441 128 I N 1.504 122.089 120.570 0.023 0.000 2.354 128 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 128 I C -0.258 175.789 176.117 -0.117 0.000 0.989 128 I CA -0.615 60.606 61.300 -0.132 0.000 1.188 128 I CB 1.538 39.439 38.000 -0.166 0.000 1.342 128 I HN 0.588 nan 8.210 nan 0.000 0.457 129 E N 4.385 124.496 120.200 -0.149 0.000 2.221 129 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 129 E C -1.228 175.296 176.600 -0.126 0.000 0.933 129 E CA -0.790 55.549 56.400 -0.101 0.000 0.809 129 E CB 2.371 32.030 29.700 -0.068 0.000 1.190 129 E HN 0.449 nan 8.360 nan 0.000 0.406 130 D N 2.644 122.991 120.400 -0.088 0.000 2.256 130 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 130 D C -0.417 175.848 176.300 -0.058 0.000 1.062 130 D CA -0.426 53.525 54.000 -0.081 0.000 0.832 130 D CB 1.049 41.810 40.800 -0.066 0.000 1.135 130 D HN 0.363 nan 8.370 nan 0.000 0.484 131 L N 3.662 124.851 121.223 -0.056 0.000 2.934 131 L HA 0.131 4.471 4.340 -0.000 0.000 0.233 131 L C 0.560 177.411 176.870 -0.032 0.000 1.358 131 L CA -0.184 54.632 54.840 -0.040 0.000 1.233 131 L CB -0.660 41.377 42.059 -0.038 0.000 1.594 131 L HN 0.262 nan 8.230 nan 0.000 0.439 132 S N 0.000 115.682 115.700 -0.030 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 132 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517