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 1akh_1_A DATA FIRST_RESID 77 DATA SEQUENCE ISPQARAFLE EVFRRKQSLN SKEKEEVAKK CGITPLQVRV WFINKRMRS 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 77 I HA 0.000 nan 4.170 nan 0.000 0.288 77 I C 0.000 176.142 176.117 0.041 0.000 1.063 77 I CA 0.000 61.335 61.300 0.058 0.000 1.566 77 I CB 0.000 38.056 38.000 0.093 0.000 1.214 78 S N 7.403 123.117 115.700 0.022 0.000 2.554 78 S HA 0.135 4.605 4.470 -0.001 0.000 0.290 78 S C -1.342 173.270 174.600 0.020 0.000 1.309 78 S CA -0.139 58.071 58.200 0.016 0.000 1.047 78 S CB 0.345 63.547 63.200 0.003 0.000 0.828 78 S HN 0.625 nan 8.310 nan 0.000 0.509 79 P HA -0.219 nan 4.420 nan 0.000 0.218 79 P C 1.426 178.741 177.300 0.025 0.000 1.148 79 P CA 1.438 64.554 63.100 0.026 0.000 0.822 79 P CB -0.022 31.690 31.700 0.021 0.000 0.784 80 Q N -0.010 119.801 119.800 0.017 0.000 2.163 80 Q HA 0.017 4.357 4.340 -0.001 0.000 0.198 80 Q C 2.218 178.237 176.000 0.032 0.000 0.954 80 Q CA 1.439 57.254 55.803 0.021 0.000 0.851 80 Q CB -1.390 27.350 28.738 0.004 0.000 0.928 80 Q HN 0.125 nan 8.270 nan 0.000 0.459 81 A N 2.481 125.308 122.820 0.012 0.000 1.865 81 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 81 A C 2.339 179.906 177.584 -0.029 0.000 1.191 81 A CA 1.601 53.643 52.037 0.008 0.000 0.623 81 A CB -0.582 18.408 19.000 -0.017 0.000 0.826 81 A HN 0.352 nan 8.150 nan 0.000 0.444 82 R N -0.568 119.910 120.500 -0.036 0.000 2.139 82 R HA -0.151 4.189 4.340 -0.001 0.000 0.243 82 R C 2.394 178.671 176.300 -0.039 0.000 1.145 82 R CA 1.204 57.277 56.100 -0.046 0.000 0.976 82 R CB -0.514 29.832 30.300 0.078 0.000 0.866 82 R HN 0.559 nan 8.270 nan 0.000 0.449 83 A N 0.954 123.784 122.820 0.017 0.000 1.873 83 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 83 A C 1.914 179.517 177.584 0.031 0.000 1.186 83 A CA 0.891 52.952 52.037 0.039 0.000 0.616 83 A CB -0.597 18.440 19.000 0.062 0.000 0.823 83 A HN 0.287 nan 8.150 nan 0.000 0.442 84 F N 0.943 120.834 119.950 -0.098 0.000 2.046 84 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 84 F C 1.982 177.691 175.800 -0.152 0.000 1.123 84 F CA 1.842 59.784 58.000 -0.096 0.000 1.199 84 F CB -0.648 38.296 39.000 -0.094 0.000 0.972 84 F HN 0.148 nan 8.300 nan 0.000 0.474 85 L N -0.024 120.934 121.223 -0.443 0.000 2.043 85 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 85 L C 2.522 179.015 176.870 -0.629 0.000 1.075 85 L CA 1.664 55.974 54.840 -0.884 0.000 0.752 85 L CB -0.882 40.055 42.059 -1.870 0.000 0.891 85 L HN 0.168 nan 8.230 nan 0.000 0.432 86 E N 0.116 120.153 120.200 -0.272 0.000 2.072 86 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 86 E C 2.419 179.046 176.600 0.046 0.000 0.985 86 E CA 1.511 57.947 56.400 0.060 0.000 0.801 86 E CB -0.214 29.541 29.700 0.090 0.000 0.750 86 E HN 0.662 nan 8.360 nan 0.000 0.452 87 E N 1.317 121.477 120.200 -0.067 0.000 2.038 87 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 87 E C 2.374 178.921 176.600 -0.088 0.000 1.000 87 E CA 1.601 57.961 56.400 -0.066 0.000 0.803 87 E CB -1.120 28.529 29.700 -0.085 0.000 0.750 87 E HN 0.097 nan 8.360 nan 0.000 0.448 88 V N -0.266 119.503 119.914 -0.241 0.000 2.332 88 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 88 V C 2.368 178.535 176.094 0.122 0.000 1.055 88 V CA 2.004 64.222 62.300 -0.137 0.000 1.038 88 V CB -0.593 31.107 31.823 -0.205 0.000 0.651 88 V HN 0.623 nan 8.190 nan 0.000 0.450 89 F N 1.493 121.476 119.950 0.055 0.000 2.234 89 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 89 F C 2.568 178.425 175.800 0.096 0.000 1.087 89 F CA 1.841 59.937 58.000 0.160 0.000 1.340 89 F CB -0.348 38.700 39.000 0.080 0.000 1.031 89 F HN 0.087 nan 8.300 nan 0.000 0.500 90 R N 0.582 121.200 120.500 0.196 0.000 2.193 90 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 90 R C 2.101 178.404 176.300 0.005 0.000 1.110 90 R CA 1.914 58.075 56.100 0.102 0.000 0.988 90 R CB -1.268 29.085 30.300 0.088 0.000 0.871 90 R HN 0.444 nan 8.270 nan 0.000 0.458 91 R N -0.785 119.706 120.500 -0.014 0.000 2.105 91 R HA 0.186 4.525 4.340 -0.001 0.000 0.214 91 R C 0.065 176.318 176.300 -0.078 0.000 1.091 91 R CA 0.709 56.787 56.100 -0.038 0.000 1.007 91 R CB 0.376 30.661 30.300 -0.025 0.000 0.912 91 R HN 0.246 nan 8.270 nan 0.000 0.450 92 K N 0.067 120.404 120.400 -0.105 0.000 2.501 92 K HA 0.190 4.510 4.320 -0.001 0.000 0.252 92 K C -0.470 175.971 176.600 -0.264 0.000 0.934 92 K CA -0.394 55.804 56.287 -0.149 0.000 0.797 92 K CB 2.300 34.742 32.500 -0.096 0.000 1.270 92 K HN -0.208 nan 8.250 nan 0.000 0.431 93 Q N 0.090 119.664 119.800 -0.378 0.000 2.398 93 Q HA 0.176 4.515 4.340 -0.001 0.000 0.204 93 Q C -0.007 175.993 176.000 0.001 0.000 0.932 93 Q CA 0.550 56.029 55.803 -0.541 0.000 0.916 93 Q CB 0.838 29.287 28.738 -0.482 0.000 1.024 93 Q HN 0.334 nan 8.270 nan 0.000 0.504 94 S N -0.594 115.066 115.700 -0.068 0.000 2.570 94 S HA 0.743 5.213 4.470 -0.001 0.000 0.286 94 S C -1.416 173.072 174.600 -0.188 0.000 1.099 94 S CA -0.737 57.416 58.200 -0.079 0.000 0.913 94 S CB 1.103 64.283 63.200 -0.034 0.000 1.085 94 S HN 0.114 nan 8.310 nan 0.000 0.480 95 L N 3.075 124.155 121.223 -0.238 0.000 2.470 95 L HA 0.479 4.818 4.340 -0.001 0.000 0.268 95 L C -0.232 176.550 176.870 -0.147 0.000 0.964 95 L CA -1.150 53.549 54.840 -0.235 0.000 0.839 95 L CB 1.840 43.658 42.059 -0.401 0.000 1.276 95 L HN 0.728 nan 8.230 nan 0.000 0.403 96 N N 0.516 119.156 118.700 -0.099 0.000 2.235 96 N HA 0.018 4.757 4.740 -0.001 0.000 0.231 96 N C 0.941 176.415 175.510 -0.062 0.000 1.330 96 N CA 0.179 53.190 53.050 -0.065 0.000 0.898 96 N CB 0.295 38.755 38.487 -0.046 0.000 1.151 96 N HN 0.620 nan 8.380 nan 0.000 0.472 97 S N -1.191 114.485 115.700 -0.039 0.000 2.359 97 S HA -0.234 4.236 4.470 -0.001 0.000 0.224 97 S C 1.620 176.205 174.600 -0.025 0.000 1.035 97 S CA 1.234 59.417 58.200 -0.029 0.000 1.018 97 S CB -0.574 62.616 63.200 -0.017 0.000 0.876 97 S HN 0.632 nan 8.310 nan 0.000 0.448 98 K N 1.930 122.316 120.400 -0.023 0.000 1.991 98 K HA -0.121 4.199 4.320 -0.001 0.000 0.212 98 K C 2.054 178.645 176.600 -0.015 0.000 1.049 98 K CA 2.037 58.315 56.287 -0.015 0.000 0.932 98 K CB -0.815 31.677 32.500 -0.014 0.000 0.717 98 K HN 0.642 nan 8.250 nan 0.000 0.441 99 E N 0.457 120.641 120.200 -0.028 0.000 2.021 99 E HA -0.250 4.100 4.350 -0.001 0.000 0.200 99 E C 2.096 178.677 176.600 -0.033 0.000 1.015 99 E CA 1.486 57.867 56.400 -0.032 0.000 0.824 99 E CB -0.289 29.370 29.700 -0.069 0.000 0.762 99 E HN 0.278 nan 8.360 nan 0.000 0.454 100 K N 0.623 120.980 120.400 -0.071 0.000 2.173 100 K HA -0.276 4.044 4.320 -0.001 0.000 0.207 100 K C 2.334 178.933 176.600 -0.002 0.000 1.046 100 K CA 1.917 58.166 56.287 -0.064 0.000 0.929 100 K CB -0.051 32.405 32.500 -0.074 0.000 0.720 100 K HN 0.268 nan 8.250 nan 0.000 0.453 101 E N 1.345 121.546 120.200 0.001 0.000 2.076 101 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 101 E C 1.729 178.345 176.600 0.027 0.000 0.979 101 E CA 1.123 57.531 56.400 0.014 0.000 0.807 101 E CB -0.369 29.334 29.700 0.006 0.000 0.761 101 E HN 0.433 nan 8.360 nan 0.000 0.454 102 E N 0.605 120.825 120.200 0.033 0.000 2.005 102 E HA -0.149 4.201 4.350 -0.001 0.000 0.198 102 E C 2.418 179.076 176.600 0.096 0.000 1.010 102 E CA 1.540 57.970 56.400 0.052 0.000 0.825 102 E CB -0.872 28.867 29.700 0.065 0.000 0.769 102 E HN 0.376 nan 8.360 nan 0.000 0.456 103 V N 2.218 122.227 119.914 0.159 0.000 2.317 103 V HA -0.339 3.780 4.120 -0.001 0.000 0.251 103 V C 2.563 178.768 176.094 0.186 0.000 1.065 103 V CA 2.199 64.676 62.300 0.296 0.000 1.049 103 V CB -1.125 30.825 31.823 0.212 0.000 0.651 103 V HN 0.327 nan 8.190 nan 0.000 0.450 104 A N -0.359 122.521 122.820 0.099 0.000 1.865 104 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 104 A C 2.299 179.903 177.584 0.034 0.000 1.191 104 A CA 2.159 54.236 52.037 0.066 0.000 0.623 104 A CB -0.522 18.507 19.000 0.048 0.000 0.826 104 A HN 0.539 nan 8.150 nan 0.000 0.444 105 K N -0.438 119.972 120.400 0.017 0.000 2.044 105 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 105 K C 2.129 178.690 176.600 -0.065 0.000 1.049 105 K CA 1.548 57.824 56.287 -0.018 0.000 0.927 105 K CB -0.265 32.225 32.500 -0.018 0.000 0.713 105 K HN 0.270 nan 8.250 nan 0.000 0.443 106 K N 0.841 121.172 120.400 -0.115 0.000 1.978 106 K HA -0.139 4.180 4.320 -0.001 0.000 0.214 106 K C 2.291 178.749 176.600 -0.237 0.000 1.049 106 K CA 1.519 57.630 56.287 -0.294 0.000 0.939 106 K CB -0.799 31.269 32.500 -0.719 0.000 0.721 106 K HN 0.231 nan 8.250 nan 0.000 0.441 107 C N -0.509 118.707 119.300 -0.141 0.000 2.419 107 C HA 0.000 4.460 4.460 -0.001 0.000 0.283 107 C C 1.674 176.638 174.990 -0.042 0.000 1.373 107 C CA 0.707 59.689 59.018 -0.059 0.000 1.781 107 C CB -1.198 26.563 27.740 0.036 0.000 1.886 107 C HN 0.774 nan 8.230 nan 0.000 0.520 108 G N 0.801 109.579 108.800 -0.036 0.000 2.159 108 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.256 108 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.256 108 G C 0.084 174.983 174.900 -0.002 0.000 0.977 108 G CA 0.435 45.522 45.100 -0.022 0.000 0.652 108 G HN 0.732 nan 8.290 nan 0.000 0.531 109 I N -1.032 119.544 120.570 0.011 0.000 2.947 109 I HA 0.824 4.993 4.170 -0.001 0.000 0.314 109 I C 0.930 177.068 176.117 0.034 0.000 1.028 109 I CA -0.465 60.850 61.300 0.026 0.000 1.077 109 I CB 1.383 39.405 38.000 0.036 0.000 1.274 109 I HN 0.211 nan 8.210 nan 0.000 0.485 110 T N -0.291 114.288 114.554 0.041 0.000 2.766 110 T HA 0.289 4.639 4.350 -0.001 0.000 0.295 110 T C -1.934 172.799 174.700 0.055 0.000 1.024 110 T CA -1.121 61.004 62.100 0.041 0.000 1.018 110 T CB 0.686 69.579 68.868 0.040 0.000 1.002 110 T HN 0.520 nan 8.240 nan 0.000 0.532 111 P HA 0.067 nan 4.420 nan 0.000 0.225 111 P C 1.517 178.861 177.300 0.073 0.000 1.156 111 P CA -0.030 63.103 63.100 0.055 0.000 0.787 111 P CB -0.018 31.703 31.700 0.035 0.000 0.802 112 L N 0.077 121.340 121.223 0.067 0.000 2.027 112 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 112 L C 2.188 179.122 176.870 0.107 0.000 1.074 112 L CA 1.976 56.861 54.840 0.075 0.000 0.745 112 L CB -1.449 40.645 42.059 0.058 0.000 0.898 112 L HN -0.074 nan 8.230 nan 0.000 0.433 113 Q N -1.131 118.734 119.800 0.107 0.000 2.096 113 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 113 Q C 2.329 178.457 176.000 0.213 0.000 0.982 113 Q CA 2.002 57.888 55.803 0.139 0.000 0.850 113 Q CB -0.575 28.229 28.738 0.111 0.000 0.901 113 Q HN 0.538 nan 8.270 nan 0.000 0.422 114 V N 0.649 120.682 119.914 0.198 0.000 2.626 114 V HA -0.236 3.883 4.120 -0.001 0.000 0.252 114 V C 2.271 178.609 176.094 0.407 0.000 1.067 114 V CA 1.659 64.140 62.300 0.301 0.000 1.081 114 V CB -0.370 31.584 31.823 0.218 0.000 0.686 114 V HN 0.279 nan 8.190 nan 0.000 0.468 115 R N 0.048 120.696 120.500 0.246 0.000 2.070 115 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 115 R C 2.410 178.866 176.300 0.259 0.000 1.138 115 R CA 2.234 58.460 56.100 0.211 0.000 0.936 115 R CB -0.597 29.775 30.300 0.120 0.000 0.839 115 R HN 0.575 nan 8.270 nan 0.000 0.429 116 V N -0.467 119.574 119.914 0.211 0.000 2.343 116 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 116 V C 1.813 178.021 176.094 0.190 0.000 1.051 116 V CA 2.094 64.492 62.300 0.164 0.000 1.036 116 V CB -0.850 31.040 31.823 0.112 0.000 0.654 116 V HN 0.609 nan 8.190 nan 0.000 0.451 117 W N 0.345 121.698 121.300 0.089 0.000 2.318 117 W HA -0.215 4.445 4.660 0.000 0.000 0.313 117 W C 2.086 178.580 176.519 -0.042 0.000 1.221 117 W CA 2.535 59.886 57.345 0.009 0.000 1.266 117 W CB -0.436 29.029 29.460 0.008 0.000 1.150 117 W HN 0.328 nan 8.180 nan 0.000 0.496 118 F N -0.279 119.922 119.950 0.418 0.000 2.206 118 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 118 F C 2.270 178.135 175.800 0.108 0.000 1.090 118 F CA 1.460 59.663 58.000 0.339 0.000 1.323 118 F CB -0.806 38.440 39.000 0.409 0.000 1.028 118 F HN -0.186 nan 8.300 nan 0.000 0.492 119 I N -0.021 120.696 120.570 0.245 0.000 2.142 119 I HA -0.350 3.819 4.170 -0.001 0.000 0.240 119 I C 2.175 178.282 176.117 -0.016 0.000 1.078 119 I CA 1.221 62.592 61.300 0.118 0.000 1.343 119 I CB -0.416 37.640 38.000 0.094 0.000 1.046 119 I HN 0.128 nan 8.210 nan 0.000 0.405 120 N N 0.803 119.433 118.700 -0.117 0.000 2.104 120 N HA -0.236 4.504 4.740 -0.001 0.000 0.190 120 N C 1.797 177.092 175.510 -0.358 0.000 1.024 120 N CA 1.262 54.176 53.050 -0.227 0.000 0.853 120 N CB -0.345 37.974 38.487 -0.280 0.000 1.008 120 N HN 0.210 nan 8.380 nan 0.000 0.424 121 K N 1.698 121.738 120.400 -0.600 0.000 2.020 121 K HA -0.058 4.262 4.320 -0.001 0.000 0.212 121 K C 2.031 178.359 176.600 -0.453 0.000 1.050 121 K CA 1.335 57.111 56.287 -0.851 0.000 0.929 121 K CB -0.095 31.498 32.500 -1.511 0.000 0.714 121 K HN 0.131 nan 8.250 nan 0.000 0.443 122 R N -0.534 119.887 120.500 -0.131 0.000 2.073 122 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 122 R C 2.372 178.677 176.300 0.008 0.000 1.134 122 R CA 1.732 57.898 56.100 0.110 0.000 0.952 122 R CB -0.489 29.947 30.300 0.227 0.000 0.850 122 R HN 0.268 nan 8.270 nan 0.000 0.433 123 M N 0.956 120.532 119.600 -0.040 0.000 2.159 123 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 123 M C 1.692 177.949 176.300 -0.072 0.000 1.063 123 M CA 1.780 57.053 55.300 -0.046 0.000 1.110 123 M CB 0.028 32.595 32.600 -0.054 0.000 1.374 123 M HN -0.049 nan 8.290 nan 0.000 0.411 124 R N -0.539 119.884 120.500 -0.128 0.000 2.123 124 R HA 0.403 4.742 4.340 -0.001 0.000 0.209 124 R C 0.942 177.171 176.300 -0.119 0.000 1.078 124 R CA 0.797 56.817 56.100 -0.133 0.000 1.028 124 R CB -0.120 30.068 30.300 -0.187 0.000 0.939 124 R HN 0.452 nan 8.270 nan 0.000 0.463 125 S N 0.000 115.610 115.700 -0.150 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 125 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 125 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517