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_A 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 0.905 121.105 120.200 -0.000 0.000 2.340 96 E HA 0.321 4.671 4.350 -0.000 0.000 0.198 96 E C 2.152 178.752 176.600 -0.000 0.000 0.961 96 E CA 2.307 58.707 56.400 -0.000 0.000 0.905 96 E CB -1.108 28.592 29.700 -0.000 0.000 0.884 96 E HN 2.093 nan 8.360 nan 0.000 0.491 97 T N 0.301 114.855 114.554 -0.000 0.000 2.555 97 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 97 T C 2.523 177.223 174.700 -0.000 0.000 1.083 97 T CA 3.738 65.838 62.100 -0.000 0.000 1.179 97 T CB -1.084 67.784 68.868 -0.000 0.000 0.863 97 T HN 0.658 nan 8.240 nan 0.000 0.412 98 Q N 0.161 119.961 119.800 -0.000 0.000 2.364 98 Q HA 0.235 4.575 4.340 -0.000 0.000 0.209 98 Q C 2.271 178.271 176.000 -0.000 0.000 0.977 98 Q CA 1.671 57.474 55.803 -0.000 0.000 0.885 98 Q CB -0.693 28.045 28.738 -0.000 0.000 0.941 98 Q HN 0.734 nan 8.270 nan 0.000 0.464 99 M N 0.287 119.887 119.600 -0.000 0.000 2.619 99 M HA -0.034 4.446 4.480 -0.000 0.000 0.251 99 M C -0.176 176.123 176.300 -0.000 0.000 1.106 99 M CA 1.060 56.360 55.300 -0.000 0.000 1.086 99 M CB 0.032 32.631 32.600 -0.000 0.000 1.465 99 M HN 0.439 nan 8.290 nan 0.000 0.506 100 D N -0.455 119.945 120.400 -0.000 0.000 2.473 100 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 100 D C 1.512 177.812 176.300 -0.000 0.000 1.097 100 D CA 0.241 54.241 54.000 -0.000 0.000 0.861 100 D CB -0.055 40.745 40.800 -0.000 0.000 1.114 100 D HN 0.291 nan 8.370 nan 0.000 0.500 101 R N 1.115 121.615 120.500 -0.000 0.000 2.808 101 R HA 0.210 4.550 4.340 -0.000 0.000 0.215 101 R C 1.227 177.527 176.300 -0.000 0.000 1.569 101 R CA 0.426 56.526 56.100 -0.000 0.000 1.396 101 R CB -1.554 28.746 30.300 -0.000 0.000 1.048 101 R HN 0.133 nan 8.270 nan 0.000 0.501 102 V N -2.520 117.394 119.914 -0.000 0.000 3.570 102 V HA -0.020 4.100 4.120 -0.000 0.000 0.193 102 V C 2.030 178.124 176.094 -0.000 0.000 1.386 102 V CA 0.722 63.022 62.300 -0.000 0.000 1.285 102 V CB 0.682 32.504 31.823 -0.000 0.000 1.237 102 V HN 0.234 nan 8.190 nan 0.000 0.553 103 V N 1.441 121.355 119.914 -0.000 0.000 2.626 103 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 103 V C 2.840 178.934 176.094 -0.000 0.000 1.067 103 V CA 2.422 64.722 62.300 -0.000 0.000 1.081 103 V CB -1.252 30.570 31.823 -0.000 0.000 0.686 103 V HN 0.670 nan 8.190 nan 0.000 0.468 104 K N 0.341 120.741 120.400 -0.000 0.000 2.026 104 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 104 K C 1.992 178.592 176.600 -0.000 0.000 1.048 104 K CA 1.757 58.044 56.287 -0.000 0.000 0.929 104 K CB -0.642 31.858 32.500 -0.000 0.000 0.713 104 K HN 0.579 nan 8.250 nan 0.000 0.439 105 E N -0.040 120.160 120.200 -0.000 0.000 2.072 105 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 105 E C 2.235 178.835 176.600 -0.000 0.000 0.985 105 E CA 1.350 57.750 56.400 -0.000 0.000 0.801 105 E CB -0.296 29.404 29.700 -0.000 0.000 0.750 105 E HN 0.631 nan 8.360 nan 0.000 0.452 106 M N 0.352 119.952 119.600 -0.000 0.000 2.086 106 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 106 M C 2.822 179.122 176.300 -0.000 0.000 1.067 106 M CA 2.544 57.844 55.300 -0.000 0.000 1.116 106 M CB -0.373 32.227 32.600 -0.000 0.000 1.348 106 M HN 0.117 nan 8.290 nan 0.000 0.407 107 R N 0.651 121.151 120.500 -0.000 0.000 2.096 107 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 107 R C 2.136 178.436 176.300 -0.000 0.000 1.139 107 R CA 2.597 58.697 56.100 -0.000 0.000 0.952 107 R CB -2.249 28.051 30.300 -0.000 0.000 0.854 107 R HN 0.609 nan 8.270 nan 0.000 0.436 108 R N 0.784 121.284 120.500 -0.000 0.000 2.092 108 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 108 R C 2.371 178.671 176.300 -0.000 0.000 1.119 108 R CA 1.749 57.849 56.100 -0.000 0.000 0.970 108 R CB -0.997 29.303 30.300 -0.000 0.000 0.864 108 R HN 0.810 nan 8.270 nan 0.000 0.440 109 Q N -0.287 119.513 119.800 -0.000 0.000 2.050 109 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 109 Q C 2.367 178.366 176.000 -0.001 0.000 0.980 109 Q CA 1.756 57.559 55.803 -0.000 0.000 0.840 109 Q CB -0.165 28.573 28.738 -0.001 0.000 0.898 109 Q HN 0.569 nan 8.270 nan 0.000 0.424 110 L N 0.400 121.622 121.223 -0.001 0.000 2.217 110 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 110 L C 2.059 178.929 176.870 -0.001 0.000 1.107 110 L CA 1.716 56.555 54.840 -0.001 0.000 0.783 110 L CB -0.248 41.810 42.059 -0.001 0.000 0.919 110 L HN 0.060 nan 8.230 nan 0.000 0.442 111 E N 0.211 120.411 120.200 -0.000 0.000 2.058 111 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 111 E C 2.014 178.614 176.600 -0.000 0.000 0.997 111 E CA 2.401 58.801 56.400 -0.000 0.000 0.801 111 E CB -0.270 29.430 29.700 -0.000 0.000 0.746 111 E HN 0.631 nan 8.360 nan 0.000 0.450 112 M N -0.511 119.089 119.600 -0.000 0.000 2.156 112 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 112 M C 2.222 178.522 176.300 -0.000 0.000 1.067 112 M CA 1.098 56.398 55.300 -0.000 0.000 1.131 112 M CB -0.288 32.312 32.600 -0.000 0.000 1.368 112 M HN 0.092 nan 8.290 nan 0.000 0.416 113 I N 0.815 121.385 120.570 -0.001 0.000 2.530 113 I HA -0.277 3.893 4.170 -0.000 0.000 0.257 113 I C 1.943 178.060 176.117 -0.001 0.000 1.179 113 I CA 1.315 62.615 61.300 -0.001 0.000 1.440 113 I CB -0.448 37.551 38.000 -0.001 0.000 1.087 113 I HN 0.302 nan 8.210 nan 0.000 0.440 114 D N 0.572 120.971 120.400 -0.001 0.000 2.120 114 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 114 D C 2.180 178.480 176.300 -0.000 0.000 0.972 114 D CA 1.201 55.200 54.000 -0.001 0.000 0.837 114 D CB 0.138 40.938 40.800 -0.000 0.000 0.989 114 D HN 0.062 nan 8.370 nan 0.000 0.469 115 K N -0.140 120.260 120.400 -0.000 0.000 2.015 115 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 115 K C 2.257 178.857 176.600 -0.000 0.000 1.052 115 K CA 1.286 57.573 56.287 0.000 0.000 0.937 115 K CB -0.360 32.140 32.500 0.000 0.000 0.719 115 K HN 0.162 nan 8.250 nan 0.000 0.446 116 L N 0.599 121.822 121.223 -0.000 0.000 1.997 116 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 116 L C 2.496 179.365 176.870 -0.001 0.000 1.074 116 L CA 1.977 56.817 54.840 -0.000 0.000 0.763 116 L CB -1.000 41.059 42.059 -0.001 0.000 0.890 116 L HN 0.387 nan 8.230 nan 0.000 0.434 117 T N -2.104 112.450 114.554 -0.001 0.000 2.720 117 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 117 T C 1.829 176.528 174.700 -0.001 0.000 1.037 117 T CA 1.915 64.014 62.100 -0.001 0.000 1.144 117 T CB -0.812 68.055 68.868 -0.002 0.000 0.864 117 T HN 0.607 nan 8.240 nan 0.000 0.444 118 T N 0.663 115.217 114.554 -0.000 0.000 2.904 118 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 118 T C 2.032 176.733 174.700 0.000 0.000 1.059 118 T CA 0.344 62.444 62.100 0.000 0.000 1.137 118 T CB -0.180 68.688 68.868 0.000 0.000 0.879 118 T HN 0.291 nan 8.240 nan 0.000 0.467 119 R N 0.982 121.482 120.500 0.000 0.000 2.064 119 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 119 R C 2.627 178.927 176.300 0.001 0.000 1.144 119 R CA 1.432 57.532 56.100 0.001 0.000 0.932 119 R CB -0.696 29.604 30.300 0.001 0.000 0.833 119 R HN 0.476 nan 8.270 nan 0.000 0.429 120 E N 1.694 121.894 120.200 0.000 0.000 2.181 120 E HA -0.285 4.065 4.350 -0.000 0.000 0.225 120 E C 1.873 178.473 176.600 -0.001 0.000 1.073 120 E CA 1.957 58.357 56.400 -0.001 0.000 0.916 120 E CB -0.465 29.233 29.700 -0.002 0.000 0.793 120 E HN 0.373 nan 8.360 nan 0.000 0.472 121 I N 0.779 121.349 120.570 -0.001 0.000 2.194 121 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 121 I C 2.847 178.965 176.117 0.001 0.000 1.093 121 I CA 1.864 63.164 61.300 -0.000 0.000 1.355 121 I CB -0.361 37.639 38.000 -0.000 0.000 1.046 121 I HN 0.335 nan 8.210 nan 0.000 0.413 122 E N 0.589 120.791 120.200 0.002 0.000 2.051 122 E HA -0.296 4.054 4.350 -0.000 0.000 0.192 122 E C 2.174 178.777 176.600 0.005 0.000 0.991 122 E CA 1.501 57.904 56.400 0.004 0.000 0.799 122 E CB 0.006 29.708 29.700 0.004 0.000 0.748 122 E HN 0.549 nan 8.360 nan 0.000 0.449 123 Q N 0.013 119.816 119.800 0.004 0.000 2.167 123 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 123 Q C 2.273 178.277 176.000 0.007 0.000 0.970 123 Q CA 1.240 57.047 55.803 0.006 0.000 0.855 123 Q CB -0.074 28.667 28.738 0.005 0.000 0.911 123 Q HN 0.219 nan 8.270 nan 0.000 0.438 124 V N 0.793 120.708 119.914 0.003 0.000 2.407 124 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 124 V C 1.399 177.496 176.094 0.005 0.000 1.055 124 V CA 1.934 64.234 62.300 -0.000 0.000 1.049 124 V CB -0.013 31.807 31.823 -0.005 0.000 0.662 124 V HN 0.309 nan 8.190 nan 0.000 0.455 125 E N -0.970 119.234 120.200 0.008 0.000 2.489 125 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 125 E C 1.728 178.340 176.600 0.019 0.000 1.057 125 E CA 0.048 56.456 56.400 0.013 0.000 0.866 125 E CB 0.196 29.902 29.700 0.011 0.000 0.916 125 E HN 0.604 nan 8.360 nan 0.000 0.500 126 L N -0.297 120.937 121.223 0.018 0.000 2.298 126 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 126 L C 1.706 178.596 176.870 0.033 0.000 1.084 126 L CA 0.288 55.141 54.840 0.022 0.000 0.816 126 L CB 0.126 42.195 42.059 0.017 0.000 0.967 126 L HN 0.225 nan 8.230 nan 0.000 0.460 127 L N -0.265 120.979 121.223 0.034 0.000 1.989 127 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 127 L C 2.480 179.402 176.870 0.086 0.000 1.071 127 L CA 1.443 56.314 54.840 0.051 0.000 0.749 127 L CB -0.482 41.595 42.059 0.029 0.000 0.890 127 L HN 0.120 nan 8.230 nan 0.000 0.431 128 K N -0.256 120.183 120.400 0.064 0.000 2.127 128 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 128 K C 2.245 178.908 176.600 0.105 0.000 1.047 128 K CA 1.536 57.876 56.287 0.088 0.000 0.927 128 K CB -0.126 32.402 32.500 0.046 0.000 0.716 128 K HN 0.126 nan 8.250 nan 0.000 0.450 129 R N -0.142 120.398 120.500 0.068 0.000 2.066 129 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 129 R C 2.181 178.510 176.300 0.048 0.000 1.131 129 R CA 1.449 57.579 56.100 0.049 0.000 0.955 129 R CB -0.153 30.166 30.300 0.031 0.000 0.851 129 R HN 0.168 nan 8.270 nan 0.000 0.432 130 I N -0.817 119.789 120.570 0.060 0.000 2.286 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 130 I C 2.020 178.172 176.117 0.058 0.000 1.104 130 I CA 1.014 62.343 61.300 0.048 0.000 1.397 130 I CB -0.281 37.751 38.000 0.054 0.000 1.072 130 I HN 0.177 nan 8.210 nan 0.000 0.417 131 Y N 2.010 122.310 120.300 -0.000 0.000 2.165 131 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 131 Y C 2.148 178.048 175.900 -0.000 0.000 1.155 131 Y CA 1.876 59.976 58.100 -0.000 0.000 1.164 131 Y CB -0.308 38.152 38.460 -0.000 0.000 0.978 131 Y HN 0.195 nan 8.280 nan 0.000 0.513 132 D N -0.259 120.178 120.400 0.061 0.000 2.149 132 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 132 D C 2.003 178.250 176.300 -0.088 0.000 0.990 132 D CA 1.492 55.489 54.000 -0.004 0.000 0.839 132 D CB -0.078 40.747 40.800 0.042 0.000 0.948 132 D HN 0.400 nan 8.370 nan 0.000 0.460 133 K N -0.149 120.205 120.400 -0.077 0.000 2.067 133 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 133 K C 2.308 178.843 176.600 -0.108 0.000 1.048 133 K CA 0.169 56.413 56.287 -0.071 0.000 0.954 133 K CB -0.130 32.348 32.500 -0.038 0.000 0.737 133 K HN 0.092 nan 8.250 nan 0.000 0.444 134 L N 1.098 122.235 121.223 -0.144 0.000 2.085 134 L HA -0.307 4.033 4.340 -0.000 0.000 0.218 134 L C 2.347 179.107 176.870 -0.184 0.000 1.080 134 L CA 1.627 56.368 54.840 -0.165 0.000 0.776 134 L CB -1.133 40.791 42.059 -0.224 0.000 0.891 134 L HN 0.291 nan 8.230 nan 0.000 0.437 135 T N -0.860 113.541 114.554 -0.255 0.000 2.821 135 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 135 T C 1.998 176.633 174.700 -0.109 0.000 1.046 135 T CA 1.167 63.151 62.100 -0.194 0.000 1.139 135 T CB -0.158 68.576 68.868 -0.222 0.000 0.871 135 T HN 0.086 nan 8.240 nan 0.000 0.454 136 V N 1.664 121.522 119.914 -0.094 0.000 2.237 136 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 136 V C 2.886 178.949 176.094 -0.050 0.000 1.046 136 V CA 2.125 64.391 62.300 -0.058 0.000 1.007 136 V CB -1.067 30.729 31.823 -0.045 0.000 0.638 136 V HN 0.515 nan 8.190 nan 0.000 0.445 137 R N 0.416 120.882 120.500 -0.055 0.000 2.487 137 R HA 0.349 4.689 4.340 -0.000 0.000 0.211 137 R C 0.501 176.774 176.300 -0.045 0.000 1.354 137 R CA 1.446 57.519 56.100 -0.044 0.000 1.276 137 R CB -2.204 28.070 30.300 -0.044 0.000 0.935 137 R HN 0.821 nan 8.270 nan 0.000 0.483 138 T N 0.000 114.526 114.554 -0.046 0.000 0.000 138 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 138 T CA 0.000 62.075 62.100 -0.041 0.000 0.000 138 T CB 0.000 68.836 68.868 -0.053 0.000 0.000 138 T HN 0.000 nan 8.240 nan 0.000 0.000