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 2eq9_1_I DATA FIRST_RESID 129 DATA SEQUENCE MLAVPAARKL ARELGIPIEE VPGSGPLGRV RVEDVRAYAE 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 129 M HA 0.000 nan 4.480 nan 0.000 0.227 129 M C 0.000 176.285 176.300 -0.025 0.000 1.140 129 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 129 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 130 L N 2.737 123.945 121.223 -0.024 0.000 2.388 130 L HA 0.999 5.339 4.340 -0.000 0.000 0.267 130 L C -0.921 175.936 176.870 -0.021 0.000 0.995 130 L CA -0.560 54.268 54.840 -0.020 0.000 0.864 130 L CB 1.255 43.305 42.059 -0.015 0.000 1.216 130 L HN 0.710 nan 8.230 nan 0.000 0.430 131 A N 3.291 126.098 122.820 -0.022 0.000 2.330 131 A HA 0.761 5.081 4.320 -0.000 0.000 0.327 131 A C 0.233 177.808 177.584 -0.015 0.000 1.155 131 A CA -0.614 51.410 52.037 -0.021 0.000 0.803 131 A CB 1.714 20.697 19.000 -0.028 0.000 1.208 131 A HN 0.889 nan 8.150 nan 0.000 0.477 132 V N 0.904 120.811 119.914 -0.012 0.000 2.843 132 V HA 0.221 4.341 4.120 -0.000 0.000 0.305 132 V C -1.729 174.361 176.094 -0.007 0.000 1.065 132 V CA -0.832 61.464 62.300 -0.008 0.000 1.116 132 V CB 0.233 32.052 31.823 -0.006 0.000 0.968 132 V HN 0.713 nan 8.190 nan 0.000 0.487 133 P HA -0.222 nan 4.420 nan 0.000 0.218 133 P C 1.720 179.019 177.300 -0.002 0.000 1.154 133 P CA 2.781 65.879 63.100 -0.004 0.000 0.872 133 P CB -0.027 31.671 31.700 -0.003 0.000 0.790 134 A N -0.371 122.448 122.820 -0.001 0.000 1.908 134 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 134 A C 2.325 179.910 177.584 0.001 0.000 1.181 134 A CA 2.267 54.304 52.037 0.001 0.000 0.627 134 A CB -1.595 17.405 19.000 0.001 0.000 0.818 134 A HN 0.221 nan 8.150 nan 0.000 0.445 135 A N -0.287 122.532 122.820 -0.001 0.000 1.930 135 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 135 A C 2.248 179.830 177.584 -0.004 0.000 1.175 135 A CA 1.318 53.354 52.037 -0.002 0.000 0.627 135 A CB -0.416 18.579 19.000 -0.008 0.000 0.815 135 A HN 0.559 nan 8.150 nan 0.000 0.443 136 R N -0.487 120.009 120.500 -0.006 0.000 2.066 136 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 136 R C 2.222 178.521 176.300 -0.001 0.000 1.131 136 R CA 1.291 57.387 56.100 -0.007 0.000 0.955 136 R CB -0.322 29.973 30.300 -0.008 0.000 0.851 136 R HN 0.314 nan 8.270 nan 0.000 0.432 137 K N 1.196 121.597 120.400 0.001 0.000 2.097 137 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 137 K C 1.987 178.592 176.600 0.007 0.000 1.050 137 K CA 0.783 57.072 56.287 0.004 0.000 0.938 137 K CB -0.170 32.332 32.500 0.003 0.000 0.718 137 K HN 0.157 nan 8.250 nan 0.000 0.442 138 L N 0.687 121.915 121.223 0.009 0.000 2.156 138 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 138 L C 2.056 178.938 176.870 0.020 0.000 1.095 138 L CA 1.669 56.517 54.840 0.014 0.000 0.770 138 L CB -0.951 41.117 42.059 0.015 0.000 0.914 138 L HN 0.063 nan 8.230 nan 0.000 0.439 139 A N 0.587 123.418 122.820 0.019 0.000 1.841 139 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 139 A C 2.283 179.883 177.584 0.026 0.000 1.195 139 A CA 1.319 53.373 52.037 0.027 0.000 0.611 139 A CB -0.517 18.491 19.000 0.013 0.000 0.835 139 A HN 0.427 nan 8.150 nan 0.000 0.443 140 R N -0.034 120.476 120.500 0.016 0.000 2.103 140 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 140 R C 2.053 178.363 176.300 0.017 0.000 1.142 140 R CA 1.774 57.883 56.100 0.015 0.000 0.960 140 R CB -0.462 29.843 30.300 0.009 0.000 0.858 140 R HN 0.690 nan 8.270 nan 0.000 0.439 141 E N 0.485 120.694 120.200 0.015 0.000 2.153 141 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 141 E C 1.747 178.358 176.600 0.018 0.000 0.988 141 E CA 0.808 57.216 56.400 0.014 0.000 0.811 141 E CB 0.009 29.716 29.700 0.012 0.000 0.746 141 E HN 0.364 nan 8.360 nan 0.000 0.466 142 L N -0.355 120.883 121.223 0.025 0.000 2.592 142 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 142 L C 1.368 178.258 176.870 0.034 0.000 1.127 142 L CA 0.292 55.149 54.840 0.029 0.000 0.884 142 L CB 0.042 42.125 42.059 0.040 0.000 1.065 142 L HN 0.271 nan 8.230 nan 0.000 0.457 143 G N 1.107 109.926 108.800 0.032 0.000 2.155 143 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 143 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 143 G C 0.295 175.227 174.900 0.053 0.000 0.983 143 G CA 0.013 45.134 45.100 0.034 0.000 0.676 143 G HN 0.328 nan 8.290 nan 0.000 0.528 144 I N 2.627 123.241 120.570 0.073 0.000 2.441 144 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 144 I C -1.498 174.666 176.117 0.079 0.000 1.049 144 I CA -2.132 59.243 61.300 0.125 0.000 1.381 144 I CB 1.225 39.335 38.000 0.184 0.000 1.409 144 I HN -0.071 nan 8.210 nan 0.000 0.523 145 P HA 0.068 nan 4.420 nan 0.000 0.280 145 P C 0.688 177.953 177.300 -0.058 0.000 1.300 145 P CA -0.196 62.913 63.100 0.014 0.000 0.785 145 P CB 1.275 32.992 31.700 0.028 0.000 0.874 146 I N 4.902 125.440 120.570 -0.053 0.000 2.113 146 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 146 I C 2.031 178.075 176.117 -0.121 0.000 1.064 146 I CA 1.866 63.115 61.300 -0.084 0.000 1.320 146 I CB -0.525 37.447 38.000 -0.048 0.000 1.028 146 I HN 0.364 nan 8.210 nan 0.000 0.406 147 E N -0.020 120.127 120.200 -0.088 0.000 2.463 147 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 147 E C 1.022 177.548 176.600 -0.124 0.000 1.045 147 E CA 0.911 57.260 56.400 -0.086 0.000 0.872 147 E CB -0.593 29.076 29.700 -0.052 0.000 0.797 147 E HN 0.595 nan 8.360 nan 0.000 0.538 148 E N 0.703 120.789 120.200 -0.189 0.000 2.476 148 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 148 E C -0.101 176.120 176.600 -0.632 0.000 1.029 148 E CA -0.132 56.108 56.400 -0.267 0.000 0.896 148 E CB 0.964 30.575 29.700 -0.147 0.000 1.012 148 E HN 0.042 nan 8.360 nan 0.000 0.475 149 V N 4.522 124.095 119.914 -0.568 0.000 2.407 149 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 149 V C -2.105 173.817 176.094 -0.286 0.000 1.037 149 V CA -1.801 60.116 62.300 -0.638 0.000 0.900 149 V CB 1.345 32.932 31.823 -0.393 0.000 0.983 149 V HN -0.000 nan 8.190 nan 0.000 0.459 150 P HA 0.148 nan 4.420 nan 0.000 0.269 150 P C 0.386 177.657 177.300 -0.048 0.000 1.252 150 P CA 0.280 63.337 63.100 -0.072 0.000 0.780 150 P CB 0.863 32.558 31.700 -0.007 0.000 0.829 151 G N 2.575 111.347 108.800 -0.046 0.000 2.683 151 G HA2 0.234 4.194 3.960 -0.000 0.000 0.260 151 G HA3 0.234 4.194 3.960 -0.000 0.000 0.260 151 G C 0.896 175.787 174.900 -0.015 0.000 1.238 151 G CA 0.010 45.092 45.100 -0.031 0.000 0.934 151 G HN 0.533 nan 8.290 nan 0.000 0.534 152 S N -1.437 114.257 115.700 -0.010 0.000 2.593 152 S HA 0.319 4.789 4.470 -0.000 0.000 0.235 152 S C 1.373 175.971 174.600 -0.004 0.000 1.059 152 S CA 0.563 58.761 58.200 -0.003 0.000 0.953 152 S CB -0.165 63.035 63.200 0.001 0.000 0.897 152 S HN 1.044 nan 8.310 nan 0.000 0.507 153 G N 2.750 111.546 108.800 -0.006 0.000 2.771 153 G HA2 0.314 4.274 3.960 -0.000 0.000 0.242 153 G HA3 0.314 4.274 3.960 -0.000 0.000 0.242 153 G C -1.492 173.405 174.900 -0.005 0.000 1.233 153 G CA -0.702 44.394 45.100 -0.006 0.000 0.858 153 G HN 0.193 nan 8.290 nan 0.000 0.591 154 P HA -0.060 nan 4.420 nan 0.000 0.220 154 P C 0.568 177.866 177.300 -0.004 0.000 1.142 154 P CA 0.902 64.000 63.100 -0.003 0.000 0.801 154 P CB 0.184 31.882 31.700 -0.003 0.000 0.764 155 L N -2.396 118.824 121.223 -0.006 0.000 2.742 155 L HA 0.317 4.657 4.340 -0.000 0.000 0.317 155 L C 0.376 177.240 176.870 -0.011 0.000 1.306 155 L CA 0.578 55.414 54.840 -0.007 0.000 0.692 155 L CB -0.081 41.974 42.059 -0.007 0.000 1.065 155 L HN 0.259 nan 8.230 nan 0.000 0.538 156 G N 1.371 110.164 108.800 -0.012 0.000 2.215 156 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.198 156 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.198 156 G C 0.191 175.079 174.900 -0.020 0.000 1.047 156 G CA 0.158 45.248 45.100 -0.018 0.000 0.747 156 G HN 0.454 nan 8.290 nan 0.000 0.495 157 R N 0.615 121.105 120.500 -0.016 0.000 2.216 157 R HA 0.516 4.856 4.340 -0.000 0.000 0.332 157 R C 0.400 176.689 176.300 -0.018 0.000 1.056 157 R CA -0.510 55.580 56.100 -0.016 0.000 0.901 157 R CB 0.682 30.976 30.300 -0.011 0.000 1.039 157 R HN 0.085 nan 8.270 nan 0.000 0.456 158 V N 6.294 126.194 119.914 -0.025 0.000 2.508 158 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 158 V C 0.580 176.664 176.094 -0.017 0.000 1.041 158 V CA -0.092 62.191 62.300 -0.028 0.000 1.016 158 V CB 0.748 32.545 31.823 -0.043 0.000 0.984 158 V HN 0.734 nan 8.190 nan 0.000 0.478 159 R N 3.007 123.501 120.500 -0.010 0.000 2.856 159 R HA 0.509 4.849 4.340 -0.000 0.000 0.258 159 R C 1.022 177.324 176.300 0.002 0.000 1.066 159 R CA -0.820 55.278 56.100 -0.003 0.000 1.045 159 R CB 1.485 31.785 30.300 0.000 0.000 1.178 159 R HN 0.384 nan 8.270 nan 0.000 0.499 160 V N 1.639 121.557 119.914 0.005 0.000 2.392 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 160 V C 1.706 177.811 176.094 0.017 0.000 1.059 160 V CA 2.019 64.325 62.300 0.011 0.000 1.051 160 V CB -0.470 31.359 31.823 0.009 0.000 0.658 160 V HN 0.668 nan 8.190 nan 0.000 0.455 161 E N 0.232 120.441 120.200 0.015 0.000 2.110 161 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 161 E C 1.921 178.538 176.600 0.029 0.000 0.988 161 E CA 1.440 57.852 56.400 0.020 0.000 0.804 161 E CB -0.384 29.325 29.700 0.015 0.000 0.745 161 E HN 0.597 nan 8.360 nan 0.000 0.458 162 D N 0.171 120.586 120.400 0.025 0.000 2.144 162 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 162 D C 1.956 178.291 176.300 0.058 0.000 0.978 162 D CA 1.026 55.045 54.000 0.032 0.000 0.833 162 D CB 0.017 40.821 40.800 0.007 0.000 0.961 162 D HN 0.090 nan 8.370 nan 0.000 0.470 163 V N 1.070 121.012 119.914 0.047 0.000 2.548 163 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 163 V C 2.816 178.974 176.094 0.106 0.000 1.055 163 V CA 2.037 64.382 62.300 0.076 0.000 1.065 163 V CB -0.795 31.054 31.823 0.043 0.000 0.681 163 V HN 0.204 nan 8.190 nan 0.000 0.462 164 R N 0.117 120.658 120.500 0.068 0.000 2.193 164 R HA 0.248 4.588 4.340 -0.000 0.000 0.213 164 R C 2.184 178.518 176.300 0.056 0.000 1.055 164 R CA 1.516 57.648 56.100 0.054 0.000 0.995 164 R CB -1.088 29.232 30.300 0.033 0.000 0.893 164 R HN 0.608 nan 8.270 nan 0.000 0.459 165 A N -0.923 121.941 122.820 0.073 0.000 1.935 165 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 165 A C 2.196 179.838 177.584 0.097 0.000 1.178 165 A CA 1.185 53.263 52.037 0.068 0.000 0.640 165 A CB -0.497 18.543 19.000 0.065 0.000 0.825 165 A HN 0.641 nan 8.150 nan 0.000 0.447 166 Y N 0.773 121.073 120.300 -0.000 0.000 2.293 166 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 166 Y C 2.478 178.378 175.900 -0.000 0.000 1.137 166 Y CA 0.766 58.866 58.100 -0.000 0.000 1.202 166 Y CB -0.324 38.136 38.460 -0.000 0.000 0.990 166 Y HN 0.298 nan 8.280 nan 0.000 0.537 167 A N 0.290 123.128 122.820 0.029 0.000 1.930 167 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 167 A C 1.533 179.068 177.584 -0.082 0.000 1.175 167 A CA 1.428 53.439 52.037 -0.044 0.000 0.627 167 A CB -1.151 17.863 19.000 0.023 0.000 0.815 167 A HN 0.500 nan 8.150 nan 0.000 0.443 168 E N 0.000 120.170 120.200 -0.050 0.000 2.725 168 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 168 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 168 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440