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 2o1j_1_C DATA FIRST_RESID 95 DATA SEQUENCE IETQMDRVVK EMRRQLEMID KLTTREIEQV ELLKRIYDKL TVRT 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 -0.000 0.000 1.063 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 96 E N 0.770 120.969 120.200 -0.000 0.000 2.434 96 E HA 0.423 4.773 4.350 -0.000 0.000 0.207 96 E C 1.963 178.563 176.600 -0.000 0.000 0.929 96 E CA 2.015 58.415 56.400 -0.000 0.000 1.001 96 E CB -0.579 29.121 29.700 -0.000 0.000 1.016 96 E HN 1.950 nan 8.360 nan 0.000 0.502 97 T N -0.709 113.845 114.554 -0.000 0.000 2.904 97 T HA 0.130 4.480 4.350 -0.000 0.000 0.267 97 T C 2.350 177.050 174.700 -0.000 0.000 1.059 97 T CA 2.562 64.662 62.100 -0.000 0.000 1.137 97 T CB -0.384 68.484 68.868 -0.000 0.000 0.879 97 T HN 0.532 nan 8.240 nan 0.000 0.467 98 Q N 0.086 119.886 119.800 -0.000 0.000 2.378 98 Q HA 0.384 4.724 4.340 -0.000 0.000 0.205 98 Q C 2.207 178.207 176.000 -0.000 0.000 0.954 98 Q CA 1.027 56.830 55.803 -0.000 0.000 0.901 98 Q CB -0.475 28.262 28.738 -0.000 0.000 0.981 98 Q HN 0.623 nan 8.270 nan 0.000 0.483 99 M N 0.766 120.366 119.600 -0.000 0.000 2.686 99 M HA -0.031 4.449 4.480 -0.000 0.000 0.246 99 M C -0.180 176.119 176.300 -0.000 0.000 1.096 99 M CA 1.012 56.312 55.300 -0.000 0.000 1.076 99 M CB -0.120 32.480 32.600 -0.000 0.000 1.504 99 M HN 0.489 nan 8.290 nan 0.000 0.524 100 D N -0.690 119.710 120.400 -0.000 0.000 2.469 100 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 100 D C 1.819 178.119 176.300 -0.000 0.000 1.087 100 D CA 0.301 54.301 54.000 -0.000 0.000 0.876 100 D CB -0.006 40.794 40.800 -0.000 0.000 1.160 100 D HN 0.332 nan 8.370 nan 0.000 0.497 101 R N 1.290 121.790 120.500 -0.000 0.000 2.417 101 R HA -0.012 4.328 4.340 -0.000 0.000 0.220 101 R C 1.871 178.171 176.300 -0.000 0.000 1.128 101 R CA 0.747 56.847 56.100 -0.000 0.000 1.048 101 R CB -1.493 28.807 30.300 -0.000 0.000 0.835 101 R HN 0.143 nan 8.270 nan 0.000 0.483 102 V N -1.576 118.338 119.914 -0.000 0.000 2.911 102 V HA -0.022 4.098 4.120 -0.000 0.000 0.237 102 V C 2.263 178.357 176.094 -0.000 0.000 1.156 102 V CA 0.952 63.252 62.300 -0.000 0.000 1.180 102 V CB 1.057 32.879 31.823 -0.000 0.000 0.932 102 V HN 0.326 nan 8.190 nan 0.000 0.483 103 V N 0.931 120.845 119.914 -0.000 0.000 2.667 103 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 103 V C 2.733 178.827 176.094 -0.000 0.000 1.065 103 V CA 2.172 64.471 62.300 -0.000 0.000 1.083 103 V CB -1.344 30.479 31.823 -0.000 0.000 0.692 103 V HN 0.646 nan 8.190 nan 0.000 0.468 104 K N 0.686 121.085 120.400 -0.000 0.000 1.980 104 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 104 K C 2.357 178.957 176.600 -0.000 0.000 1.043 104 K CA 1.934 58.221 56.287 -0.000 0.000 0.938 104 K CB -1.474 31.026 32.500 -0.000 0.000 0.724 104 K HN 0.569 nan 8.250 nan 0.000 0.438 105 E N 0.634 120.834 120.200 -0.000 0.000 2.147 105 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 105 E C 2.032 178.632 176.600 -0.000 0.000 1.005 105 E CA 2.025 58.425 56.400 -0.000 0.000 0.810 105 E CB -0.600 29.100 29.700 -0.000 0.000 0.736 105 E HN 0.643 nan 8.360 nan 0.000 0.460 106 M N -0.638 118.962 119.600 -0.001 0.000 2.099 106 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 106 M C 2.930 179.230 176.300 -0.001 0.000 1.067 106 M CA 2.364 57.663 55.300 -0.001 0.000 1.124 106 M CB -0.067 32.533 32.600 -0.001 0.000 1.353 106 M HN 0.494 nan 8.290 nan 0.000 0.410 107 R N 0.509 121.009 120.500 -0.001 0.000 2.120 107 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 107 R C 2.018 178.317 176.300 -0.001 0.000 1.123 107 R CA 2.062 58.161 56.100 -0.001 0.000 0.975 107 R CB -2.176 28.124 30.300 -0.000 0.000 0.866 107 R HN 0.658 nan 8.270 nan 0.000 0.446 108 R N 0.963 121.463 120.500 -0.000 0.000 2.189 108 R HA -0.017 4.323 4.340 -0.000 0.000 0.218 108 R C 2.214 178.514 176.300 -0.001 0.000 1.074 108 R CA 1.542 57.642 56.100 -0.000 0.000 0.991 108 R CB -0.787 29.513 30.300 -0.000 0.000 0.883 108 R HN 0.807 nan 8.270 nan 0.000 0.457 109 Q N -0.374 119.425 119.800 -0.001 0.000 2.137 109 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 109 Q C 2.310 178.309 176.000 -0.001 0.000 0.960 109 Q CA 1.285 57.088 55.803 -0.001 0.000 0.847 109 Q CB -0.090 28.647 28.738 -0.001 0.000 0.915 109 Q HN 0.535 nan 8.270 nan 0.000 0.448 110 L N 0.917 122.140 121.223 -0.001 0.000 2.046 110 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 110 L C 2.068 178.937 176.870 -0.001 0.000 1.077 110 L CA 1.865 56.705 54.840 -0.001 0.000 0.747 110 L CB -0.262 41.796 42.059 -0.001 0.000 0.896 110 L HN -0.007 nan 8.230 nan 0.000 0.432 111 E N -0.132 120.068 120.200 -0.001 0.000 2.031 111 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 111 E C 2.221 178.820 176.600 -0.001 0.000 0.994 111 E CA 2.088 58.488 56.400 -0.001 0.000 0.800 111 E CB -0.381 29.319 29.700 -0.000 0.000 0.752 111 E HN 0.551 nan 8.360 nan 0.000 0.447 112 M N -0.659 118.941 119.600 -0.001 0.000 2.159 112 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 112 M C 1.841 178.140 176.300 -0.001 0.000 1.063 112 M CA 0.944 56.244 55.300 -0.001 0.000 1.110 112 M CB -0.099 32.501 32.600 -0.001 0.000 1.374 112 M HN 0.144 nan 8.290 nan 0.000 0.411 113 I N 0.311 120.880 120.570 -0.001 0.000 2.226 113 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 113 I C 1.880 177.996 176.117 -0.001 0.000 1.100 113 I CA 1.762 63.061 61.300 -0.001 0.000 1.374 113 I CB -0.313 37.687 38.000 -0.001 0.000 1.057 113 I HN 0.269 nan 8.210 nan 0.000 0.413 114 D N 0.038 120.437 120.400 -0.001 0.000 2.117 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 114 D C 2.155 178.454 176.300 -0.001 0.000 0.982 114 D CA 1.156 55.155 54.000 -0.001 0.000 0.828 114 D CB 0.087 40.886 40.800 -0.001 0.000 0.967 114 D HN 0.132 nan 8.370 nan 0.000 0.464 115 K N -0.313 120.087 120.400 -0.001 0.000 2.211 115 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 115 K C 2.021 178.621 176.600 -0.001 0.000 1.047 115 K CA 0.507 56.794 56.287 -0.000 0.000 0.935 115 K CB -0.013 32.487 32.500 -0.000 0.000 0.728 115 K HN 0.227 nan 8.250 nan 0.000 0.452 116 L N 0.389 121.612 121.223 -0.001 0.000 2.109 116 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 116 L C 2.044 178.913 176.870 -0.001 0.000 1.086 116 L CA 1.274 56.114 54.840 -0.001 0.000 0.760 116 L CB -0.345 41.714 42.059 -0.001 0.000 0.910 116 L HN 0.275 nan 8.230 nan 0.000 0.437 117 T N -2.247 112.306 114.554 -0.002 0.000 2.812 117 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 117 T C 1.797 176.496 174.700 -0.002 0.000 1.042 117 T CA 1.665 63.764 62.100 -0.002 0.000 1.140 117 T CB -0.609 68.257 68.868 -0.002 0.000 0.870 117 T HN 0.484 nan 8.240 nan 0.000 0.445 118 T N 0.349 114.903 114.554 -0.001 0.000 3.035 118 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 118 T C 1.954 176.654 174.700 -0.000 0.000 1.109 118 T CA 0.431 62.530 62.100 -0.001 0.000 1.119 118 T CB -0.214 68.654 68.868 -0.000 0.000 0.900 118 T HN 0.232 nan 8.240 nan 0.000 0.503 119 R N 0.468 120.968 120.500 -0.000 0.000 2.153 119 R HA 0.060 4.400 4.340 -0.000 0.000 0.218 119 R C 2.593 178.892 176.300 -0.001 0.000 1.072 119 R CA 0.789 56.889 56.100 -0.000 0.000 0.990 119 R CB -0.112 30.188 30.300 0.000 0.000 0.889 119 R HN 0.414 nan 8.270 nan 0.000 0.452 120 E N 1.187 121.386 120.200 -0.002 0.000 2.150 120 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 120 E C 1.751 178.350 176.600 -0.003 0.000 0.985 120 E CA 1.129 57.527 56.400 -0.003 0.000 0.814 120 E CB 0.053 29.751 29.700 -0.004 0.000 0.752 120 E HN 0.283 nan 8.360 nan 0.000 0.466 121 I N 0.902 121.471 120.570 -0.002 0.000 2.193 121 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 121 I C 2.688 178.805 176.117 0.000 0.000 1.084 121 I CA 1.166 62.465 61.300 -0.002 0.000 1.365 121 I CB -0.347 37.652 38.000 -0.001 0.000 1.064 121 I HN 0.138 nan 8.210 nan 0.000 0.410 122 E N 0.949 121.149 120.200 0.001 0.000 2.045 122 E HA -0.395 3.955 4.350 -0.000 0.000 0.212 122 E C 2.173 178.775 176.600 0.004 0.000 1.039 122 E CA 2.228 58.630 56.400 0.003 0.000 0.860 122 E CB -0.206 29.496 29.700 0.003 0.000 0.776 122 E HN 0.365 nan 8.360 nan 0.000 0.467 123 Q N -0.361 119.441 119.800 0.002 0.000 2.165 123 Q HA -0.279 4.061 4.340 -0.000 0.000 0.215 123 Q C 2.245 178.246 176.000 0.002 0.000 1.010 123 Q CA 2.798 58.602 55.803 0.003 0.000 0.896 123 Q CB -0.428 28.310 28.738 0.000 0.000 0.956 123 Q HN 0.436 nan 8.270 nan 0.000 0.413 124 V N -0.356 119.557 119.914 -0.001 0.000 2.283 124 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 124 V C 2.112 178.207 176.094 0.003 0.000 1.039 124 V CA 2.620 64.918 62.300 -0.003 0.000 1.016 124 V CB -0.969 30.848 31.823 -0.010 0.000 0.650 124 V HN 0.596 nan 8.190 nan 0.000 0.449 125 E N 0.446 120.649 120.200 0.005 0.000 2.103 125 E HA -0.381 3.969 4.350 -0.000 0.000 0.229 125 E C 2.031 178.642 176.600 0.018 0.000 1.061 125 E CA 2.755 59.162 56.400 0.011 0.000 0.916 125 E CB -1.566 28.139 29.700 0.009 0.000 0.806 125 E HN 0.731 nan 8.360 nan 0.000 0.489 126 L N -0.284 120.949 121.223 0.017 0.000 2.171 126 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 126 L C 2.863 179.752 176.870 0.032 0.000 1.084 126 L CA 1.765 56.618 54.840 0.022 0.000 0.771 126 L CB -0.397 41.672 42.059 0.016 0.000 0.890 126 L HN 0.391 nan 8.230 nan 0.000 0.437 127 L N -1.270 119.969 121.223 0.028 0.000 2.068 127 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 127 L C 2.533 179.446 176.870 0.071 0.000 1.076 127 L CA 1.121 55.986 54.840 0.041 0.000 0.753 127 L CB -0.464 41.602 42.059 0.013 0.000 0.910 127 L HN 0.084 nan 8.230 nan 0.000 0.439 128 K N 0.160 120.588 120.400 0.047 0.000 2.044 128 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 128 K C 2.248 178.926 176.600 0.131 0.000 1.049 128 K CA 1.652 57.983 56.287 0.073 0.000 0.927 128 K CB -0.274 32.248 32.500 0.036 0.000 0.713 128 K HN 0.268 nan 8.250 nan 0.000 0.443 129 R N 0.787 121.336 120.500 0.081 0.000 2.075 129 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 129 R C 2.443 178.786 176.300 0.071 0.000 1.140 129 R CA 1.474 57.613 56.100 0.065 0.000 0.928 129 R CB -0.626 29.697 30.300 0.039 0.000 0.834 129 R HN 0.142 nan 8.270 nan 0.000 0.429 130 I N 0.344 120.955 120.570 0.069 0.000 2.381 130 I HA -0.342 3.828 4.170 -0.000 0.000 0.255 130 I C 2.278 178.450 176.117 0.092 0.000 1.140 130 I CA 1.311 62.649 61.300 0.063 0.000 1.404 130 I CB -0.180 37.857 38.000 0.062 0.000 1.075 130 I HN 0.236 nan 8.210 nan 0.000 0.433 131 Y N 1.453 121.753 120.300 -0.000 0.000 2.184 131 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 131 Y C 2.244 178.144 175.900 -0.000 0.000 1.129 131 Y CA 1.553 59.653 58.100 -0.000 0.000 1.144 131 Y CB -0.284 38.176 38.460 -0.000 0.000 0.995 131 Y HN 0.156 nan 8.280 nan 0.000 0.513 132 D N 0.342 120.760 120.400 0.031 0.000 2.144 132 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 132 D C 1.860 178.098 176.300 -0.103 0.000 0.984 132 D CA 1.396 55.361 54.000 -0.058 0.000 0.834 132 D CB -0.044 40.780 40.800 0.040 0.000 0.955 132 D HN 0.467 nan 8.370 nan 0.000 0.465 133 K N 0.493 120.856 120.400 -0.061 0.000 2.211 133 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 133 K C 2.281 178.823 176.600 -0.096 0.000 1.047 133 K CA 0.471 56.722 56.287 -0.060 0.000 0.935 133 K CB -0.087 32.395 32.500 -0.029 0.000 0.728 133 K HN 0.248 nan 8.250 nan 0.000 0.452 134 L N 0.857 121.989 121.223 -0.151 0.000 2.270 134 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 134 L C 2.074 178.810 176.870 -0.224 0.000 1.104 134 L CA 0.889 55.627 54.840 -0.171 0.000 0.804 134 L CB -0.336 41.624 42.059 -0.165 0.000 0.937 134 L HN 0.180 nan 8.230 nan 0.000 0.450 135 T N -1.775 112.586 114.554 -0.321 0.000 2.951 135 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 135 T C 1.817 176.432 174.700 -0.141 0.000 1.073 135 T CA 0.736 62.674 62.100 -0.270 0.000 1.134 135 T CB 0.091 68.775 68.868 -0.307 0.000 0.884 135 T HN 0.051 nan 8.240 nan 0.000 0.479 136 V N 1.100 120.943 119.914 -0.118 0.000 2.685 136 V HA 0.114 4.234 4.120 -0.000 0.000 0.244 136 V C 2.853 178.913 176.094 -0.057 0.000 1.054 136 V CA 1.300 63.557 62.300 -0.072 0.000 1.076 136 V CB -0.619 31.169 31.823 -0.059 0.000 0.725 136 V HN 0.447 nan 8.190 nan 0.000 0.467 137 R N 0.517 120.980 120.500 -0.061 0.000 2.514 137 R HA 0.403 4.743 4.340 -0.000 0.000 0.216 137 R C 0.514 176.787 176.300 -0.044 0.000 1.295 137 R CA 1.284 57.357 56.100 -0.046 0.000 1.246 137 R CB -2.050 28.223 30.300 -0.045 0.000 1.057 137 R HN 0.700 nan 8.270 nan 0.000 0.490 138 T N 0.000 114.526 114.554 -0.047 0.000 0.000 138 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 138 T CA 0.000 62.076 62.100 -0.041 0.000 0.000 138 T CB 0.000 68.837 68.868 -0.051 0.000 0.000 138 T HN 0.000 nan 8.240 nan 0.000 0.000