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 2hfe_1_D DATA FIRST_RESID 80 DATA SEQUENCE DLYPVTLWGR LVAVVVMVAG ITSFGLVTAA LATWFVGREQ ERR 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.301 176.300 0.002 0.000 2.045 80 D CA 0.000 54.037 54.000 0.062 0.000 0.868 80 D CB 0.000 40.819 40.800 0.033 0.000 0.688 81 L N 0.617 121.852 121.223 0.020 0.000 2.466 81 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 81 L C -1.741 175.116 176.870 -0.022 0.000 0.973 81 L CA -1.160 53.601 54.840 -0.131 0.000 0.826 81 L CB 2.259 44.280 42.059 -0.064 0.000 1.372 81 L HN 0.118 nan 8.230 nan 0.000 0.409 82 Y N 0.784 121.091 120.300 0.012 0.000 2.662 82 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 82 Y C -2.896 173.012 175.900 0.014 0.000 1.185 82 Y CA -2.097 56.011 58.100 0.012 0.000 1.074 82 Y CB -0.063 38.402 38.460 0.009 0.000 1.330 82 Y HN 0.340 nan 8.280 nan 0.000 0.458 83 P HA 0.317 nan 4.420 nan 0.000 0.275 83 P C 0.266 177.680 177.300 0.190 0.000 1.228 83 P CA -0.412 62.774 63.100 0.142 0.000 0.786 83 P CB 2.278 34.042 31.700 0.106 0.000 0.927 84 V N -1.303 118.683 119.914 0.120 0.000 3.556 84 V HA 0.142 4.262 4.120 -0.000 0.000 0.287 84 V C 0.918 177.050 176.094 0.064 0.000 1.422 84 V CA 0.581 62.949 62.300 0.114 0.000 1.038 84 V CB -0.561 31.322 31.823 0.100 0.000 0.850 84 V HN 0.721 nan 8.190 nan 0.000 0.437 85 T N -2.160 112.429 114.554 0.058 0.000 2.927 85 T HA 0.540 4.890 4.350 -0.000 0.000 0.281 85 T C 0.871 175.571 174.700 -0.001 0.000 0.998 85 T CA 0.098 62.224 62.100 0.044 0.000 1.019 85 T CB 2.313 71.234 68.868 0.088 0.000 1.061 85 T HN 0.113 nan 8.240 nan 0.000 0.518 86 L N 0.065 121.246 121.223 -0.069 0.000 1.989 86 L HA 0.095 4.435 4.340 -0.000 0.000 0.211 86 L C 2.139 178.824 176.870 -0.308 0.000 1.071 86 L CA 1.691 56.392 54.840 -0.232 0.000 0.749 86 L CB -1.032 40.803 42.059 -0.374 0.000 0.890 86 L HN 0.850 nan 8.230 nan 0.000 0.431 87 W N -0.380 120.929 121.300 0.015 0.000 2.436 87 W HA 0.079 4.739 4.660 -0.000 0.000 0.284 87 W C 2.462 178.991 176.519 0.017 0.000 1.225 87 W CA 0.973 58.326 57.345 0.013 0.000 1.271 87 W CB -0.809 28.657 29.460 0.010 0.000 1.114 87 W HN 0.291 nan 8.180 nan 0.000 0.559 88 G N 0.475 109.381 108.800 0.178 0.000 2.422 88 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 88 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 88 G C 1.516 176.465 174.900 0.082 0.000 1.146 88 G CA 0.732 45.906 45.100 0.124 0.000 0.769 88 G HN 0.183 nan 8.290 nan 0.000 0.547 89 R N -0.281 120.241 120.500 0.037 0.000 2.092 89 R HA 0.141 4.481 4.340 -0.000 0.000 0.231 89 R C 2.588 178.887 176.300 -0.001 0.000 1.119 89 R CA 0.680 56.786 56.100 0.011 0.000 0.970 89 R CB -0.398 29.888 30.300 -0.024 0.000 0.864 89 R HN 0.310 nan 8.270 nan 0.000 0.440 90 L N 0.102 121.309 121.223 -0.028 0.000 2.046 90 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 90 L C 2.332 179.241 176.870 0.064 0.000 1.077 90 L CA 0.999 55.832 54.840 -0.013 0.000 0.747 90 L CB -0.442 41.580 42.059 -0.060 0.000 0.896 90 L HN 0.052 nan 8.230 nan 0.000 0.432 91 V N 0.119 120.099 119.914 0.109 0.000 2.343 91 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 91 V C 2.767 178.902 176.094 0.069 0.000 1.051 91 V CA 1.744 64.106 62.300 0.104 0.000 1.036 91 V CB -0.771 31.122 31.823 0.115 0.000 0.654 91 V HN 0.482 nan 8.190 nan 0.000 0.451 92 A N -0.196 122.660 122.820 0.061 0.000 1.883 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 92 A C 2.391 179.999 177.584 0.040 0.000 1.186 92 A CA 2.240 54.308 52.037 0.051 0.000 0.624 92 A CB -0.756 18.275 19.000 0.052 0.000 0.822 92 A HN 0.344 nan 8.150 nan 0.000 0.444 93 V N -0.403 119.529 119.914 0.030 0.000 2.407 93 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 93 V C 2.569 178.680 176.094 0.028 0.000 1.055 93 V CA 1.940 64.253 62.300 0.022 0.000 1.049 93 V CB -0.717 31.110 31.823 0.007 0.000 0.662 93 V HN 0.385 nan 8.190 nan 0.000 0.455 94 V N -0.383 119.552 119.914 0.035 0.000 2.295 94 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 94 V C 2.410 178.522 176.094 0.030 0.000 1.049 94 V CA 1.923 64.244 62.300 0.034 0.000 1.024 94 V CB -0.397 31.453 31.823 0.045 0.000 0.648 94 V HN 0.403 nan 8.190 nan 0.000 0.447 95 V N -0.456 119.480 119.914 0.036 0.000 2.255 95 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 95 V C 2.396 178.515 176.094 0.041 0.000 1.051 95 V CA 2.594 64.916 62.300 0.035 0.000 1.018 95 V CB -0.638 31.211 31.823 0.043 0.000 0.641 95 V HN 0.445 nan 8.190 nan 0.000 0.445 96 M N -0.571 119.056 119.600 0.046 0.000 2.110 96 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 96 M C 2.225 178.556 176.300 0.051 0.000 1.071 96 M CA 2.094 57.426 55.300 0.053 0.000 1.096 96 M CB -0.769 31.856 32.600 0.041 0.000 1.300 96 M HN 0.231 nan 8.290 nan 0.000 0.411 97 V N 0.258 120.193 119.914 0.035 0.000 2.332 97 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 97 V C 2.611 178.716 176.094 0.018 0.000 1.055 97 V CA 2.081 64.398 62.300 0.027 0.000 1.038 97 V CB -1.207 30.627 31.823 0.019 0.000 0.651 97 V HN 0.577 nan 8.190 nan 0.000 0.450 98 A N 0.277 123.101 122.820 0.008 0.000 1.902 98 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 98 A C 2.409 179.966 177.584 -0.046 0.000 1.181 98 A CA 2.035 54.060 52.037 -0.020 0.000 0.623 98 A CB -1.203 17.784 19.000 -0.022 0.000 0.818 98 A HN 0.534 nan 8.150 nan 0.000 0.443 99 G N -0.241 108.553 108.800 -0.009 0.000 2.402 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 99 G C 1.537 176.498 174.900 0.102 0.000 1.162 99 G CA 1.005 46.097 45.100 -0.013 0.000 0.777 99 G HN 0.454 nan 8.290 nan 0.000 0.539 100 I N 0.979 121.634 120.570 0.141 0.000 2.226 100 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 100 I C 2.954 179.131 176.117 0.101 0.000 1.100 100 I CA 1.430 62.828 61.300 0.162 0.000 1.374 100 I CB -0.320 37.738 38.000 0.098 0.000 1.057 100 I HN 0.110 nan 8.210 nan 0.000 0.413 101 T N -0.207 114.368 114.554 0.035 0.000 2.777 101 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 101 T C 2.124 176.807 174.700 -0.028 0.000 1.040 101 T CA 1.653 63.757 62.100 0.006 0.000 1.141 101 T CB -0.138 68.723 68.868 -0.011 0.000 0.868 101 T HN 0.270 nan 8.240 nan 0.000 0.444 102 S N 0.979 116.616 115.700 -0.106 0.000 2.356 102 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 102 S C 1.713 176.200 174.600 -0.188 0.000 1.032 102 S CA 1.156 59.230 58.200 -0.210 0.000 1.005 102 S CB -0.546 62.412 63.200 -0.403 0.000 0.867 102 S HN 0.488 nan 8.310 nan 0.000 0.449 103 F N 1.545 121.493 119.950 -0.004 0.000 2.234 103 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 103 F C 2.592 178.389 175.800 -0.004 0.000 1.087 103 F CA 0.644 58.642 58.000 -0.003 0.000 1.340 103 F CB -0.597 38.403 39.000 0.001 0.000 1.031 103 F HN 0.315 nan 8.300 nan 0.000 0.500 104 G N -0.288 108.601 108.800 0.148 0.000 2.403 104 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 104 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 104 G C 1.520 176.447 174.900 0.045 0.000 1.154 104 G CA 0.359 45.511 45.100 0.087 0.000 0.784 104 G HN 0.206 nan 8.290 nan 0.000 0.538 105 L N 0.642 121.876 121.223 0.018 0.000 2.141 105 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 105 L C 2.935 179.802 176.870 -0.005 0.000 1.094 105 L CA 0.949 55.786 54.840 -0.005 0.000 0.763 105 L CB -0.141 41.901 42.059 -0.029 0.000 0.908 105 L HN 0.095 nan 8.230 nan 0.000 0.437 106 V N -1.399 118.520 119.914 0.008 0.000 2.307 106 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 106 V C 2.401 178.499 176.094 0.007 0.000 1.045 106 V CA 2.094 64.398 62.300 0.007 0.000 1.024 106 V CB -0.951 30.898 31.823 0.043 0.000 0.651 106 V HN 0.465 nan 8.190 nan 0.000 0.449 107 T N 0.823 115.399 114.554 0.035 0.000 2.665 107 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 107 T C 2.078 176.775 174.700 -0.005 0.000 1.035 107 T CA 1.907 64.020 62.100 0.021 0.000 1.151 107 T CB -0.546 68.348 68.868 0.044 0.000 0.862 107 T HN 0.575 nan 8.240 nan 0.000 0.438 108 A N 1.281 124.104 122.820 0.005 0.000 1.940 108 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 108 A C 2.596 180.174 177.584 -0.010 0.000 1.176 108 A CA 1.951 53.989 52.037 0.003 0.000 0.631 108 A CB -0.991 18.014 19.000 0.008 0.000 0.814 108 A HN 0.542 nan 8.150 nan 0.000 0.446 109 A N -0.574 122.233 122.820 -0.023 0.000 1.970 109 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 109 A C 2.070 179.627 177.584 -0.044 0.000 1.170 109 A CA 1.168 53.188 52.037 -0.028 0.000 0.645 109 A CB -0.459 18.512 19.000 -0.049 0.000 0.816 109 A HN 0.453 nan 8.150 nan 0.000 0.447 110 L N -0.848 120.311 121.223 -0.107 0.000 2.201 110 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 110 L C 2.939 179.553 176.870 -0.427 0.000 1.105 110 L CA 0.830 55.500 54.840 -0.284 0.000 0.775 110 L CB -0.397 41.471 42.059 -0.319 0.000 0.913 110 L HN 0.425 nan 8.230 nan 0.000 0.440 111 A N -0.408 122.321 122.820 -0.153 0.000 1.898 111 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 111 A C 2.367 179.971 177.584 0.034 0.000 1.183 111 A CA 1.885 53.903 52.037 -0.031 0.000 0.622 111 A CB -0.757 18.259 19.000 0.026 0.000 0.824 111 A HN 0.310 nan 8.150 nan 0.000 0.444 112 T N -1.281 113.296 114.554 0.039 0.000 2.720 112 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 112 T C 1.516 176.311 174.700 0.160 0.000 1.037 112 T CA 1.633 63.782 62.100 0.082 0.000 1.144 112 T CB -0.347 68.560 68.868 0.065 0.000 0.864 112 T HN 0.740 nan 8.240 nan 0.000 0.444 113 W N 1.502 122.760 121.300 -0.070 0.000 2.355 113 W HA -0.049 4.611 4.660 -0.000 0.000 0.309 113 W C 1.489 178.101 176.519 0.155 0.000 1.206 113 W CA 0.529 57.866 57.345 -0.013 0.000 1.284 113 W CB -0.743 28.658 29.460 -0.098 0.000 1.145 113 W HN 0.143 nan 8.180 nan 0.000 0.502 114 F N 0.025 119.912 119.950 -0.105 0.000 2.171 114 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 114 F C 2.417 178.118 175.800 -0.165 0.000 1.090 114 F CA 1.116 58.945 58.000 -0.284 0.000 1.293 114 F CB -1.566 37.331 39.000 -0.171 0.000 1.013 114 F HN -0.270 nan 8.300 nan 0.000 0.486 115 V N -0.044 119.949 119.914 0.133 0.000 2.358 115 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 115 V C 2.665 178.782 176.094 0.038 0.000 1.047 115 V CA 1.977 64.318 62.300 0.069 0.000 1.035 115 V CB -1.383 30.480 31.823 0.067 0.000 0.658 115 V HN 0.413 nan 8.190 nan 0.000 0.452 116 G N -0.218 108.616 108.800 0.056 0.000 2.453 116 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 116 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 116 G C 1.675 176.583 174.900 0.013 0.000 1.201 116 G CA 0.436 45.567 45.100 0.052 0.000 0.784 116 G HN 0.295 nan 8.290 nan 0.000 0.545 117 R N 0.562 121.039 120.500 -0.038 0.000 2.105 117 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 117 R C 2.375 178.624 176.300 -0.084 0.000 1.135 117 R CA 1.479 57.529 56.100 -0.083 0.000 0.967 117 R CB -0.601 29.565 30.300 -0.223 0.000 0.861 117 R HN 0.533 nan 8.270 nan 0.000 0.442 118 E N 1.009 121.154 120.200 -0.090 0.000 2.072 118 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 118 E C 1.754 178.328 176.600 -0.044 0.000 0.985 118 E CA 1.270 57.622 56.400 -0.080 0.000 0.801 118 E CB -0.024 29.631 29.700 -0.076 0.000 0.750 118 E HN 0.150 nan 8.360 nan 0.000 0.452 119 Q N 0.345 120.132 119.800 -0.022 0.000 2.291 119 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 119 Q C 1.970 177.964 176.000 -0.010 0.000 0.976 119 Q CA 1.657 57.454 55.803 -0.010 0.000 0.875 119 Q CB -0.223 28.517 28.738 0.004 0.000 0.927 119 Q HN 0.629 nan 8.270 nan 0.000 0.450 120 E N 1.175 121.368 120.200 -0.012 0.000 2.051 120 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 120 E C 2.009 178.599 176.600 -0.017 0.000 0.979 120 E CA 0.234 56.629 56.400 -0.008 0.000 0.803 120 E CB -0.006 29.694 29.700 -0.001 0.000 0.761 120 E HN 0.154 nan 8.360 nan 0.000 0.451 121 R N 0.276 120.757 120.500 -0.033 0.000 2.261 121 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 121 R C 1.124 177.406 176.300 -0.031 0.000 1.141 121 R CA 1.179 57.256 56.100 -0.039 0.000 1.001 121 R CB -0.182 30.081 30.300 -0.062 0.000 0.866 121 R HN 0.042 nan 8.270 nan 0.000 0.468 122 R N 0.000 120.485 120.500 -0.026 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 122 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535