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_B DATA FIRST_RESID 95 DATA SEQUENCE IETQMDRVVK EMRRQLEMID KLTTREIEQV ELLKRIYDKL TVR 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 0.584 120.784 120.200 -0.000 0.000 2.106 96 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 96 E C 2.013 178.613 176.600 -0.000 0.000 0.984 96 E CA 2.564 58.964 56.400 -0.000 0.000 0.806 96 E CB -1.017 28.683 29.700 -0.000 0.000 0.750 96 E HN 1.846 nan 8.360 nan 0.000 0.458 97 T N -2.107 112.447 114.554 -0.000 0.000 3.044 97 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 97 T C 2.174 176.874 174.700 -0.000 0.000 1.081 97 T CA 1.550 63.650 62.100 -0.000 0.000 1.040 97 T CB 0.024 68.892 68.868 -0.000 0.000 0.962 97 T HN 0.511 nan 8.240 nan 0.000 0.506 98 Q N -0.035 119.765 119.800 -0.000 0.000 2.339 98 Q HA 0.506 4.846 4.340 -0.000 0.000 0.205 98 Q C 2.211 178.211 176.000 -0.000 0.000 0.925 98 Q CA 1.205 57.008 55.803 -0.000 0.000 0.898 98 Q CB -0.466 28.272 28.738 -0.000 0.000 1.013 98 Q HN 0.680 nan 8.270 nan 0.000 0.504 99 M N 1.691 121.291 119.600 -0.000 0.000 2.255 99 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 99 M C 1.806 178.105 176.300 -0.000 0.000 1.069 99 M CA 2.544 57.844 55.300 -0.000 0.000 1.089 99 M CB -0.416 32.184 32.600 -0.000 0.000 1.269 99 M HN 0.504 nan 8.290 nan 0.000 0.434 100 D N -0.652 119.747 120.400 -0.000 0.000 2.157 100 D HA -0.267 4.372 4.640 -0.000 0.000 0.191 100 D C 2.150 178.449 176.300 -0.000 0.000 1.004 100 D CA 2.663 56.663 54.000 -0.000 0.000 0.854 100 D CB -0.142 40.658 40.800 -0.000 0.000 0.936 100 D HN 0.477 nan 8.370 nan 0.000 0.446 101 R N 0.584 121.084 120.500 -0.000 0.000 2.070 101 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 101 R C 2.827 179.127 176.300 -0.000 0.000 1.138 101 R CA 1.724 57.824 56.100 -0.000 0.000 0.936 101 R CB -1.479 28.821 30.300 -0.000 0.000 0.839 101 R HN 0.220 nan 8.270 nan 0.000 0.429 102 V N 0.786 120.700 119.914 -0.000 0.000 2.277 102 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 102 V C 2.594 178.688 176.094 -0.000 0.000 1.067 102 V CA 2.395 64.695 62.300 -0.000 0.000 1.047 102 V CB -0.566 31.257 31.823 -0.000 0.000 0.649 102 V HN 0.485 nan 8.190 nan 0.000 0.447 103 V N -0.222 119.692 119.914 -0.000 0.000 2.237 103 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 103 V C 2.844 178.937 176.094 -0.000 0.000 1.046 103 V CA 2.798 65.098 62.300 -0.000 0.000 1.007 103 V CB -1.250 30.573 31.823 -0.000 0.000 0.638 103 V HN 0.674 nan 8.190 nan 0.000 0.445 104 K N 0.220 120.620 120.400 -0.000 0.000 2.015 104 K HA -0.365 3.955 4.320 -0.000 0.000 0.220 104 K C 2.232 178.832 176.600 -0.000 0.000 1.055 104 K CA 3.340 59.627 56.287 -0.000 0.000 0.951 104 K CB -1.747 30.753 32.500 -0.000 0.000 0.725 104 K HN 0.714 nan 8.250 nan 0.000 0.449 105 E N 0.162 120.362 120.200 -0.000 0.000 2.130 105 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 105 E C 2.131 178.730 176.600 -0.000 0.000 0.998 105 E CA 1.977 58.377 56.400 -0.000 0.000 0.806 105 E CB -0.547 29.153 29.700 -0.000 0.000 0.738 105 E HN 0.700 nan 8.360 nan 0.000 0.459 106 M N -0.741 118.859 119.600 -0.000 0.000 2.132 106 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 106 M C 2.491 178.791 176.300 -0.000 0.000 1.065 106 M CA 1.504 56.803 55.300 -0.000 0.000 1.122 106 M CB 0.110 32.710 32.600 -0.000 0.000 1.365 106 M HN 0.204 nan 8.290 nan 0.000 0.411 107 R N -1.086 119.414 120.500 -0.000 0.000 2.237 107 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 107 R C 2.131 178.431 176.300 -0.000 0.000 1.080 107 R CA 0.924 57.024 56.100 -0.000 0.000 0.995 107 R CB -0.255 30.044 30.300 -0.000 0.000 0.875 107 R HN 0.341 nan 8.270 nan 0.000 0.462 108 R N 0.883 121.383 120.500 -0.000 0.000 2.093 108 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 108 R C 1.980 178.280 176.300 -0.000 0.000 1.101 108 R CA 1.167 57.267 56.100 -0.000 0.000 0.979 108 R CB 0.152 30.452 30.300 -0.000 0.000 0.877 108 R HN 0.200 nan 8.270 nan 0.000 0.441 109 Q N 0.016 119.816 119.800 -0.000 0.000 2.230 109 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 109 Q C 2.012 178.012 176.000 -0.001 0.000 0.963 109 Q CA 1.022 56.824 55.803 -0.001 0.000 0.866 109 Q CB 0.179 28.917 28.738 -0.001 0.000 0.931 109 Q HN 0.419 nan 8.270 nan 0.000 0.452 110 L N 0.276 121.498 121.223 -0.001 0.000 2.049 110 L HA -0.134 4.206 4.340 -0.000 0.000 0.203 110 L C 2.126 178.995 176.870 -0.001 0.000 1.074 110 L CA 0.641 55.481 54.840 -0.001 0.000 0.749 110 L CB -0.736 41.322 42.059 -0.001 0.000 0.907 110 L HN 0.109 nan 8.230 nan 0.000 0.439 111 E N 0.415 120.614 120.200 -0.000 0.000 2.196 111 E HA -0.328 4.022 4.350 -0.000 0.000 0.222 111 E C 2.085 178.685 176.600 -0.000 0.000 1.072 111 E CA 2.087 58.487 56.400 -0.000 0.000 0.902 111 E CB -0.507 29.193 29.700 -0.000 0.000 0.780 111 E HN 0.493 nan 8.360 nan 0.000 0.467 112 M N -0.605 118.995 119.600 -0.000 0.000 2.200 112 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 112 M C 2.307 178.606 176.300 -0.001 0.000 1.066 112 M CA 0.828 56.128 55.300 -0.000 0.000 1.127 112 M CB -0.068 32.532 32.600 -0.000 0.000 1.379 112 M HN -0.011 nan 8.290 nan 0.000 0.420 113 I N 0.063 120.632 120.570 -0.001 0.000 3.176 113 I HA -0.220 3.950 4.170 -0.000 0.000 0.275 113 I C 1.481 177.597 176.117 -0.001 0.000 1.298 113 I CA 0.792 62.092 61.300 -0.001 0.000 1.445 113 I CB -0.176 37.823 38.000 -0.001 0.000 1.075 113 I HN 0.237 nan 8.210 nan 0.000 0.482 114 D N 0.553 120.953 120.400 -0.001 0.000 2.269 114 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 114 D C 2.129 178.428 176.300 -0.000 0.000 0.962 114 D CA 1.075 55.075 54.000 -0.001 0.000 0.884 114 D CB 0.237 41.037 40.800 -0.000 0.000 1.023 114 D HN 0.053 nan 8.370 nan 0.000 0.484 115 K N -0.041 120.359 120.400 -0.000 0.000 2.097 115 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 115 K C 1.933 178.533 176.600 -0.000 0.000 1.049 115 K CA 0.416 56.703 56.287 0.000 0.000 0.933 115 K CB -0.078 32.422 32.500 0.000 0.000 0.717 115 K HN 0.078 nan 8.250 nan 0.000 0.442 116 L N 1.383 122.606 121.223 -0.000 0.000 1.971 116 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 116 L C 2.165 179.035 176.870 -0.001 0.000 1.072 116 L CA 1.974 56.814 54.840 -0.001 0.000 0.758 116 L CB -0.992 41.066 42.059 -0.001 0.000 0.889 116 L HN 0.157 nan 8.230 nan 0.000 0.433 117 T N -1.534 113.019 114.554 -0.001 0.000 2.720 117 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 117 T C 1.794 176.493 174.700 -0.001 0.000 1.037 117 T CA 1.877 63.976 62.100 -0.001 0.000 1.144 117 T CB -0.415 68.452 68.868 -0.001 0.000 0.864 117 T HN 0.413 nan 8.240 nan 0.000 0.444 118 T N 1.346 115.900 114.554 -0.000 0.000 2.665 118 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 118 T C 2.199 176.899 174.700 0.000 0.000 1.035 118 T CA 1.314 63.414 62.100 0.000 0.000 1.151 118 T CB -0.158 68.710 68.868 0.000 0.000 0.862 118 T HN 0.350 nan 8.240 nan 0.000 0.438 119 R N 0.385 120.885 120.500 0.000 0.000 2.090 119 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 119 R C 2.621 178.921 176.300 0.000 0.000 1.110 119 R CA 0.850 56.950 56.100 0.001 0.000 0.973 119 R CB -0.035 30.265 30.300 0.001 0.000 0.869 119 R HN 0.312 nan 8.270 nan 0.000 0.440 120 E N 0.782 120.982 120.200 -0.001 0.000 2.118 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 120 E C 1.996 178.595 176.600 -0.001 0.000 0.992 120 E CA 1.161 57.560 56.400 -0.002 0.000 0.804 120 E CB -0.179 29.520 29.700 -0.003 0.000 0.741 120 E HN 0.330 nan 8.360 nan 0.000 0.458 121 I N 1.452 122.021 120.570 -0.001 0.000 2.163 121 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 121 I C 2.331 178.448 176.117 0.001 0.000 1.085 121 I CA 1.406 62.706 61.300 -0.000 0.000 1.347 121 I CB -0.251 37.749 38.000 0.000 0.000 1.044 121 I HN 0.072 nan 8.210 nan 0.000 0.408 122 E N 0.174 120.376 120.200 0.002 0.000 2.031 122 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 122 E C 2.229 178.832 176.600 0.005 0.000 0.994 122 E CA 1.255 57.658 56.400 0.004 0.000 0.800 122 E CB -0.223 29.479 29.700 0.004 0.000 0.752 122 E HN 0.508 nan 8.360 nan 0.000 0.447 123 Q N 0.240 120.043 119.800 0.003 0.000 2.142 123 Q HA -0.239 4.101 4.340 -0.000 0.000 0.213 123 Q C 2.355 178.357 176.000 0.004 0.000 1.004 123 Q CA 1.973 57.778 55.803 0.004 0.000 0.883 123 Q CB -0.289 28.450 28.738 0.001 0.000 0.939 123 Q HN 0.207 nan 8.270 nan 0.000 0.413 124 V N 0.399 120.314 119.914 0.001 0.000 2.667 124 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 124 V C 2.371 178.468 176.094 0.005 0.000 1.065 124 V CA 2.132 64.431 62.300 -0.002 0.000 1.083 124 V CB -0.940 30.879 31.823 -0.006 0.000 0.692 124 V HN 0.542 nan 8.190 nan 0.000 0.468 125 E N -0.218 119.987 120.200 0.009 0.000 2.122 125 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 125 E C 2.037 178.652 176.600 0.024 0.000 0.977 125 E CA 0.983 57.393 56.400 0.016 0.000 0.820 125 E CB -0.389 29.319 29.700 0.013 0.000 0.770 125 E HN 0.530 nan 8.360 nan 0.000 0.462 126 L N -0.189 121.046 121.223 0.020 0.000 1.961 126 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 126 L C 2.838 179.729 176.870 0.036 0.000 1.072 126 L CA 1.550 56.405 54.840 0.024 0.000 0.749 126 L CB -0.313 41.756 42.059 0.018 0.000 0.889 126 L HN 0.387 nan 8.230 nan 0.000 0.432 127 L N -0.463 120.778 121.223 0.030 0.000 2.040 127 L HA -0.425 3.915 4.340 -0.000 0.000 0.228 127 L C 2.623 179.538 176.870 0.074 0.000 1.092 127 L CA 2.026 56.889 54.840 0.039 0.000 0.805 127 L CB -0.447 41.617 42.059 0.009 0.000 0.905 127 L HN 0.274 nan 8.230 nan 0.000 0.443 128 K N -1.277 119.160 120.400 0.062 0.000 2.097 128 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 128 K C 2.186 178.871 176.600 0.142 0.000 1.050 128 K CA 0.863 57.215 56.287 0.109 0.000 0.938 128 K CB -0.140 32.400 32.500 0.067 0.000 0.718 128 K HN 0.176 nan 8.250 nan 0.000 0.442 129 R N 1.065 121.615 120.500 0.082 0.000 2.082 129 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 129 R C 2.190 178.526 176.300 0.061 0.000 1.136 129 R CA 1.674 57.809 56.100 0.058 0.000 0.935 129 R CB -0.437 29.884 30.300 0.036 0.000 0.842 129 R HN 0.148 nan 8.270 nan 0.000 0.430 130 I N 0.031 120.642 120.570 0.067 0.000 2.185 130 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 130 I C 2.311 178.478 176.117 0.084 0.000 1.088 130 I CA 1.647 62.986 61.300 0.064 0.000 1.347 130 I CB -0.375 37.667 38.000 0.070 0.000 1.041 130 I HN 0.337 nan 8.210 nan 0.000 0.415 131 Y N 1.751 122.051 120.300 -0.000 0.000 2.263 131 Y HA -0.225 4.325 4.550 -0.000 0.000 0.292 131 Y C 2.140 178.040 175.900 -0.000 0.000 1.130 131 Y CA 1.432 59.532 58.100 -0.000 0.000 1.179 131 Y CB -0.324 38.136 38.460 -0.000 0.000 0.998 131 Y HN 0.183 nan 8.280 nan 0.000 0.532 132 D N 0.417 120.761 120.400 -0.093 0.000 2.158 132 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 132 D C 1.862 178.054 176.300 -0.180 0.000 0.995 132 D CA 1.621 55.525 54.000 -0.160 0.000 0.846 132 D CB -0.109 40.678 40.800 -0.022 0.000 0.941 132 D HN 0.437 nan 8.370 nan 0.000 0.456 133 K N 0.014 120.343 120.400 -0.119 0.000 2.076 133 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 133 K C 2.319 178.852 176.600 -0.111 0.000 1.051 133 K CA 0.090 56.326 56.287 -0.085 0.000 0.949 133 K CB -0.062 32.412 32.500 -0.043 0.000 0.726 133 K HN 0.066 nan 8.250 nan 0.000 0.443 134 L N 0.928 122.067 121.223 -0.139 0.000 2.137 134 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 134 L C 2.124 178.871 176.870 -0.205 0.000 1.085 134 L CA 1.250 55.998 54.840 -0.153 0.000 0.760 134 L CB -0.459 41.509 42.059 -0.151 0.000 0.893 134 L HN 0.255 nan 8.230 nan 0.000 0.434 135 T N -1.505 112.866 114.554 -0.305 0.000 3.014 135 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 135 T C 1.904 176.522 174.700 -0.137 0.000 1.078 135 T CA 0.555 62.504 62.100 -0.251 0.000 1.135 135 T CB 0.229 68.897 68.868 -0.334 0.000 0.895 135 T HN 0.036 nan 8.240 nan 0.000 0.480 136 V N 1.325 121.171 119.914 -0.115 0.000 2.244 136 V HA 0.014 4.134 4.120 -0.000 0.000 0.244 136 V C 2.056 178.116 176.094 -0.057 0.000 1.042 136 V CA 1.850 64.108 62.300 -0.070 0.000 1.006 136 V CB -0.652 31.138 31.823 -0.055 0.000 0.641 136 V HN 0.562 nan 8.190 nan 0.000 0.446 137 R N 0.000 120.465 120.500 -0.058 0.000 2.786 137 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 137 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 137 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535