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_C 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 0.000 176.287 176.300 -0.021 0.000 1.140 129 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 129 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 130 L N 2.553 123.762 121.223 -0.022 0.000 2.372 130 L HA 1.044 5.384 4.340 -0.000 0.000 0.273 130 L C -0.998 175.861 176.870 -0.019 0.000 0.989 130 L CA -0.603 54.226 54.840 -0.018 0.000 0.841 130 L CB 1.473 43.523 42.059 -0.014 0.000 1.225 130 L HN 0.734 nan 8.230 nan 0.000 0.414 131 A N 3.524 126.334 122.820 -0.018 0.000 2.359 131 A HA 0.709 5.028 4.320 -0.000 0.000 0.303 131 A C 0.018 177.595 177.584 -0.011 0.000 1.066 131 A CA -0.639 51.388 52.037 -0.017 0.000 0.730 131 A CB 1.733 20.720 19.000 -0.021 0.000 1.211 131 A HN 0.944 nan 8.150 nan 0.000 0.439 132 V N 1.286 121.195 119.914 -0.009 0.000 2.999 132 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 132 V C -1.626 174.465 176.094 -0.004 0.000 1.084 132 V CA -0.585 61.712 62.300 -0.005 0.000 1.155 132 V CB 0.235 32.056 31.823 -0.004 0.000 0.975 132 V HN 0.686 nan 8.190 nan 0.000 0.490 133 P HA -0.168 nan 4.420 nan 0.000 0.216 133 P C 1.732 179.032 177.300 0.000 0.000 1.153 133 P CA 2.623 65.722 63.100 -0.002 0.000 0.858 133 P CB -0.068 31.632 31.700 -0.001 0.000 0.789 134 A N -0.206 122.615 122.820 0.001 0.000 1.908 134 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 134 A C 2.329 179.915 177.584 0.004 0.000 1.181 134 A CA 2.337 54.375 52.037 0.003 0.000 0.627 134 A CB -1.614 17.388 19.000 0.003 0.000 0.818 134 A HN 0.225 nan 8.150 nan 0.000 0.445 135 A N -0.181 122.640 122.820 0.002 0.000 1.897 135 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 135 A C 2.224 179.809 177.584 0.003 0.000 1.181 135 A CA 1.286 53.325 52.037 0.003 0.000 0.620 135 A CB -0.431 18.568 19.000 -0.002 0.000 0.821 135 A HN 0.569 nan 8.150 nan 0.000 0.443 136 R N -0.383 120.116 120.500 -0.001 0.000 2.096 136 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 136 R C 2.210 178.512 176.300 0.004 0.000 1.127 136 R CA 1.249 57.349 56.100 -0.001 0.000 0.968 136 R CB -0.321 29.977 30.300 -0.003 0.000 0.861 136 R HN 0.346 nan 8.270 nan 0.000 0.440 137 K N 1.274 121.677 120.400 0.004 0.000 2.026 137 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 137 K C 2.005 178.610 176.600 0.010 0.000 1.048 137 K CA 0.971 57.262 56.287 0.006 0.000 0.929 137 K CB -0.229 32.274 32.500 0.005 0.000 0.713 137 K HN 0.154 nan 8.250 nan 0.000 0.439 138 L N 1.004 122.234 121.223 0.012 0.000 2.141 138 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 138 L C 2.244 179.128 176.870 0.023 0.000 1.094 138 L CA 1.792 56.642 54.840 0.016 0.000 0.763 138 L CB -1.100 40.969 42.059 0.018 0.000 0.908 138 L HN 0.139 nan 8.230 nan 0.000 0.437 139 A N 0.245 123.079 122.820 0.023 0.000 1.908 139 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 139 A C 2.321 179.923 177.584 0.030 0.000 1.181 139 A CA 1.539 53.595 52.037 0.033 0.000 0.627 139 A CB -0.454 18.559 19.000 0.021 0.000 0.818 139 A HN 0.449 nan 8.150 nan 0.000 0.445 140 R N -0.220 120.292 120.500 0.020 0.000 2.070 140 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 140 R C 1.947 178.258 176.300 0.018 0.000 1.137 140 R CA 1.582 57.692 56.100 0.017 0.000 0.945 140 R CB -0.456 29.851 30.300 0.011 0.000 0.845 140 R HN 0.675 nan 8.270 nan 0.000 0.430 141 E N 0.584 120.793 120.200 0.016 0.000 2.401 141 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 141 E C 1.466 178.076 176.600 0.016 0.000 1.023 141 E CA 0.651 57.059 56.400 0.014 0.000 0.859 141 E CB 0.042 29.749 29.700 0.012 0.000 0.780 141 E HN 0.368 nan 8.360 nan 0.000 0.523 142 L N -0.662 120.574 121.223 0.023 0.000 2.693 142 L HA 0.212 4.551 4.340 -0.000 0.000 0.235 142 L C 1.119 178.006 176.870 0.028 0.000 1.127 142 L CA 0.120 54.975 54.840 0.025 0.000 0.914 142 L CB 0.385 42.465 42.059 0.035 0.000 1.193 142 L HN 0.217 nan 8.230 nan 0.000 0.502 143 G N 1.739 110.556 108.800 0.028 0.000 2.221 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 143 G C 0.023 174.950 174.900 0.045 0.000 1.041 143 G CA 0.031 45.148 45.100 0.029 0.000 0.807 143 G HN 0.324 nan 8.290 nan 0.000 0.502 144 I N 1.764 122.371 120.570 0.061 0.000 2.362 144 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 144 I C -1.810 174.350 176.117 0.073 0.000 0.994 144 I CA -2.541 58.821 61.300 0.103 0.000 1.158 144 I CB 1.974 40.073 38.000 0.164 0.000 1.315 144 I HN -0.101 nan 8.210 nan 0.000 0.451 145 P HA 0.006 nan 4.420 nan 0.000 0.264 145 P C 0.791 178.084 177.300 -0.012 0.000 1.229 145 P CA -0.063 63.052 63.100 0.025 0.000 0.780 145 P CB 1.128 32.843 31.700 0.026 0.000 0.808 146 I N 4.625 125.184 120.570 -0.019 0.000 2.248 146 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 146 I C 1.928 177.997 176.117 -0.080 0.000 1.107 146 I CA 1.708 62.981 61.300 -0.046 0.000 1.373 146 I CB -0.512 37.471 38.000 -0.028 0.000 1.055 146 I HN 0.339 nan 8.210 nan 0.000 0.418 147 E N -0.032 120.131 120.200 -0.063 0.000 2.472 147 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 147 E C 1.103 177.639 176.600 -0.107 0.000 1.046 147 E CA 0.710 57.068 56.400 -0.070 0.000 0.871 147 E CB -0.536 29.139 29.700 -0.042 0.000 0.806 147 E HN 0.586 nan 8.360 nan 0.000 0.533 148 E N 0.715 120.822 120.200 -0.154 0.000 2.476 148 E HA 0.118 4.468 4.350 -0.000 0.000 0.199 148 E C 0.201 176.463 176.600 -0.564 0.000 1.021 148 E CA -0.030 56.226 56.400 -0.240 0.000 0.907 148 E CB 0.783 30.404 29.700 -0.131 0.000 0.974 148 E HN 0.044 nan 8.360 nan 0.000 0.489 149 V N 5.561 125.171 119.914 -0.507 0.000 2.408 149 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 149 V C -1.986 173.923 176.094 -0.308 0.000 1.047 149 V CA -1.491 60.454 62.300 -0.592 0.000 0.937 149 V CB 0.737 32.371 31.823 -0.316 0.000 0.999 149 V HN 0.016 nan 8.190 nan 0.000 0.472 150 P HA 0.172 nan 4.420 nan 0.000 0.271 150 P C 0.437 177.694 177.300 -0.070 0.000 1.216 150 P CA 0.222 63.252 63.100 -0.117 0.000 0.771 150 P CB 1.147 32.809 31.700 -0.063 0.000 0.864 151 G N 1.510 110.280 108.800 -0.051 0.000 2.468 151 G HA2 0.318 4.278 3.960 -0.000 0.000 0.264 151 G HA3 0.318 4.278 3.960 -0.000 0.000 0.264 151 G C 0.654 175.544 174.900 -0.017 0.000 1.460 151 G CA 0.382 45.462 45.100 -0.032 0.000 1.060 151 G HN 0.603 nan 8.290 nan 0.000 0.543 152 S N -2.956 112.737 115.700 -0.011 0.000 2.490 152 S HA 0.278 4.748 4.470 -0.000 0.000 0.280 152 S C 1.237 175.835 174.600 -0.004 0.000 1.048 152 S CA 0.707 58.904 58.200 -0.004 0.000 1.263 152 S CB -0.483 62.717 63.200 0.000 0.000 1.053 152 S HN 1.091 nan 8.310 nan 0.000 0.538 153 G N 2.576 111.373 108.800 -0.006 0.000 2.647 153 G HA2 0.405 4.364 3.960 -0.000 0.000 0.271 153 G HA3 0.405 4.364 3.960 -0.000 0.000 0.271 153 G C -1.475 173.422 174.900 -0.005 0.000 1.300 153 G CA -0.630 44.467 45.100 -0.005 0.000 0.997 153 G HN 0.233 nan 8.290 nan 0.000 0.533 154 P HA 0.018 nan 4.420 nan 0.000 0.220 154 P C 0.332 177.629 177.300 -0.005 0.000 1.144 154 P CA 0.846 63.944 63.100 -0.004 0.000 0.800 154 P CB 0.228 31.926 31.700 -0.003 0.000 0.772 155 L N -1.770 119.449 121.223 -0.007 0.000 2.400 155 L HA 0.289 4.629 4.340 -0.000 0.000 0.261 155 L C 0.730 177.593 176.870 -0.012 0.000 1.554 155 L CA 0.493 55.328 54.840 -0.009 0.000 0.774 155 L CB 0.002 42.056 42.059 -0.008 0.000 0.964 155 L HN 0.299 nan 8.230 nan 0.000 0.524 156 G N 1.588 110.380 108.800 -0.014 0.000 2.184 156 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 156 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 156 G C 0.719 175.606 174.900 -0.021 0.000 0.975 156 G CA 0.607 45.695 45.100 -0.020 0.000 0.642 156 G HN 0.517 nan 8.290 nan 0.000 0.536 157 R N 0.604 121.094 120.500 -0.016 0.000 2.473 157 R HA 0.327 4.667 4.340 -0.000 0.000 0.315 157 R C 0.374 176.664 176.300 -0.017 0.000 0.972 157 R CA -0.032 56.059 56.100 -0.015 0.000 1.047 157 R CB 0.212 30.505 30.300 -0.010 0.000 0.932 157 R HN 0.106 nan 8.270 nan 0.000 0.411 158 V N 6.711 126.612 119.914 -0.022 0.000 2.488 158 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 158 V C 0.569 176.655 176.094 -0.013 0.000 1.046 158 V CA -0.153 62.133 62.300 -0.024 0.000 0.986 158 V CB 0.958 32.759 31.823 -0.036 0.000 0.989 158 V HN 0.732 nan 8.190 nan 0.000 0.475 159 R N 2.964 123.459 120.500 -0.007 0.000 2.828 159 R HA 0.489 4.829 4.340 -0.000 0.000 0.264 159 R C 1.058 177.361 176.300 0.005 0.000 1.022 159 R CA -0.843 55.257 56.100 -0.001 0.000 1.021 159 R CB 1.507 31.808 30.300 0.001 0.000 1.163 159 R HN 0.393 nan 8.270 nan 0.000 0.494 160 V N 1.869 121.787 119.914 0.007 0.000 2.380 160 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 160 V C 1.681 177.785 176.094 0.018 0.000 1.063 160 V CA 2.044 64.351 62.300 0.012 0.000 1.055 160 V CB -0.401 31.428 31.823 0.010 0.000 0.657 160 V HN 0.661 nan 8.190 nan 0.000 0.455 161 E N 0.094 120.303 120.200 0.016 0.000 2.051 161 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 161 E C 1.977 178.595 176.600 0.029 0.000 0.991 161 E CA 1.523 57.935 56.400 0.020 0.000 0.799 161 E CB -0.428 29.281 29.700 0.015 0.000 0.748 161 E HN 0.606 nan 8.360 nan 0.000 0.449 162 D N 0.281 120.697 120.400 0.025 0.000 2.123 162 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 162 D C 2.074 178.411 176.300 0.062 0.000 0.992 162 D CA 1.135 55.156 54.000 0.034 0.000 0.833 162 D CB -0.315 40.490 40.800 0.008 0.000 0.954 162 D HN 0.055 nan 8.370 nan 0.000 0.455 163 V N 1.258 121.202 119.914 0.049 0.000 2.332 163 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 163 V C 2.934 179.093 176.094 0.109 0.000 1.055 163 V CA 2.578 64.925 62.300 0.078 0.000 1.038 163 V CB -0.943 30.909 31.823 0.048 0.000 0.651 163 V HN 0.268 nan 8.190 nan 0.000 0.450 164 R N 0.059 120.601 120.500 0.069 0.000 2.092 164 R HA 0.074 4.414 4.340 -0.000 0.000 0.231 164 R C 2.324 178.660 176.300 0.059 0.000 1.119 164 R CA 1.818 57.950 56.100 0.054 0.000 0.970 164 R CB -1.421 28.898 30.300 0.033 0.000 0.864 164 R HN 0.621 nan 8.270 nan 0.000 0.440 165 A N -0.577 122.285 122.820 0.071 0.000 1.933 165 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 165 A C 2.269 179.915 177.584 0.104 0.000 1.175 165 A CA 1.525 53.605 52.037 0.071 0.000 0.628 165 A CB -0.615 18.426 19.000 0.068 0.000 0.814 165 A HN 0.726 nan 8.150 nan 0.000 0.444 166 Y N 0.353 120.653 120.300 -0.000 0.000 2.337 166 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 166 Y C 2.510 178.410 175.900 -0.000 0.000 1.123 166 Y CA 0.566 58.666 58.100 -0.000 0.000 1.201 166 Y CB -0.398 38.062 38.460 -0.000 0.000 1.011 166 Y HN 0.293 nan 8.280 nan 0.000 0.545 167 A N 0.336 123.170 122.820 0.022 0.000 2.015 167 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 167 A C 1.497 179.028 177.584 -0.088 0.000 1.163 167 A CA 1.450 53.456 52.037 -0.051 0.000 0.646 167 A CB -1.124 17.884 19.000 0.013 0.000 0.806 167 A HN 0.509 nan 8.150 nan 0.000 0.448 168 E N 0.000 120.163 120.200 -0.061 0.000 2.725 168 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 168 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 168 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440