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 2ra0_1_L DATA FIRST_RESID 88 DATA SEQUENCE VcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 88 V HA 0.000 nan 4.120 nan 0.000 0.244 88 V C 0.000 176.108 176.094 0.024 0.000 1.182 88 V CA 0.000 62.311 62.300 0.019 0.000 1.235 88 V CB 0.000 31.834 31.823 0.019 0.000 1.184 89 c N 2.541 121.161 118.600 0.033 0.000 2.432 89 c HA -0.040 4.530 4.570 -0.000 0.000 0.282 89 c C 2.916 177.025 174.090 0.032 0.000 1.388 89 c CA 1.903 58.257 56.329 0.042 0.000 1.777 89 c CB -0.922 41.627 42.510 0.066 0.000 1.882 89 c HN 0.829 nan 8.230 nan 0.000 0.520 90 S N -0.534 115.181 115.700 0.025 0.000 2.607 90 S HA 0.216 4.686 4.470 -0.000 0.000 0.224 90 S C 0.224 174.833 174.600 0.014 0.000 0.969 90 S CA 0.528 58.739 58.200 0.019 0.000 0.927 90 S CB -0.378 62.831 63.200 0.015 0.000 0.772 90 S HN 0.594 nan 8.310 nan 0.000 0.533 91 L N 2.176 123.407 121.223 0.014 0.000 2.372 91 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 91 L C -0.850 176.025 176.870 0.008 0.000 0.989 91 L CA -0.550 54.296 54.840 0.009 0.000 0.841 91 L CB 1.378 43.442 42.059 0.008 0.000 1.225 91 L HN -0.009 nan 8.230 nan 0.000 0.414 92 D N 2.194 122.597 120.400 0.006 0.000 2.701 92 D HA -0.243 4.396 4.640 -0.000 0.000 0.235 92 D C 0.555 176.856 176.300 0.003 0.000 1.155 92 D CA 1.097 55.099 54.000 0.002 0.000 0.649 92 D CB -0.929 39.871 40.800 0.000 0.000 1.050 92 D HN 0.886 nan 8.370 nan 0.000 0.425 93 N N -0.570 118.135 118.700 0.009 0.000 2.716 93 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 93 N C 0.926 176.443 175.510 0.012 0.000 1.033 93 N CA 2.371 55.429 53.050 0.013 0.000 0.727 93 N CB -1.177 37.313 38.487 0.005 0.000 0.950 93 N HN 0.821 nan 8.380 nan 0.000 0.541 94 G N 0.288 109.097 108.800 0.015 0.000 2.269 94 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.277 94 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.277 94 G C 0.445 175.348 174.900 0.005 0.000 1.008 94 G CA 0.670 45.779 45.100 0.015 0.000 0.774 94 G HN 0.753 nan 8.290 nan 0.000 0.511 95 D N -2.903 117.496 120.400 -0.001 0.000 3.079 95 D HA -0.203 4.437 4.640 -0.000 0.000 0.214 95 D C 1.010 177.299 176.300 -0.019 0.000 1.145 95 D CA 1.365 55.359 54.000 -0.009 0.000 0.958 95 D CB -2.016 38.781 40.800 -0.006 0.000 1.117 95 D HN 0.792 nan 8.370 nan 0.000 0.416 96 c N 0.558 119.144 118.600 -0.022 0.000 2.605 96 c HA 0.171 4.741 4.570 -0.000 0.000 0.404 96 c C 2.032 176.079 174.090 -0.071 0.000 1.284 96 c CA -0.704 55.598 56.329 -0.044 0.000 2.199 96 c CB 0.995 43.482 42.510 -0.039 0.000 2.647 96 c HN 0.158 nan 8.230 nan 0.000 0.604 97 D N -0.363 119.974 120.400 -0.106 0.000 2.149 97 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 97 D C 1.567 177.749 176.300 -0.198 0.000 0.972 97 D CA 1.436 55.354 54.000 -0.137 0.000 0.835 97 D CB 0.345 41.052 40.800 -0.155 0.000 0.966 97 D HN 0.718 nan 8.370 nan 0.000 0.476 98 Q N -1.357 118.287 119.800 -0.261 0.000 2.623 98 Q HA 0.217 4.557 4.340 -0.000 0.000 0.204 98 Q C -0.400 175.481 176.000 -0.198 0.000 0.942 98 Q CA -0.671 54.908 55.803 -0.373 0.000 0.459 98 Q CB 0.232 28.491 28.738 -0.799 0.000 4.000 98 Q HN -0.043 nan 8.270 nan 0.000 0.282 99 F N 1.304 121.164 119.950 -0.150 0.000 2.538 99 F HA 0.237 4.764 4.527 -0.000 0.000 0.371 99 F C 0.226 175.906 175.800 -0.200 0.000 1.087 99 F CA -1.179 56.704 58.000 -0.195 0.000 1.250 99 F CB 0.335 39.170 39.000 -0.274 0.000 1.110 99 F HN 0.219 nan 8.300 nan 0.000 0.570 100 c N 4.679 123.295 118.600 0.026 0.000 2.441 100 c HA 0.651 5.221 4.570 -0.000 0.000 0.318 100 c C -0.742 173.427 174.090 0.132 0.000 1.222 100 c CA -0.422 55.927 56.329 0.034 0.000 1.474 100 c CB 0.126 42.672 42.510 0.060 0.000 2.125 100 c HN 0.909 nan 8.230 nan 0.000 0.479 101 H N 2.436 121.534 119.070 0.046 0.000 2.865 101 H HA 0.289 4.845 4.556 -0.000 0.000 0.362 101 H C -0.909 174.430 175.328 0.019 0.000 1.114 101 H CA -0.581 55.483 56.048 0.026 0.000 1.208 101 H CB 1.724 31.500 29.762 0.023 0.000 1.727 101 H HN 0.612 nan 8.280 nan 0.000 0.534 102 E N 3.010 123.276 120.200 0.109 0.000 2.001 102 E HA 0.111 4.460 4.350 -0.000 0.000 0.279 102 E C -0.695 175.921 176.600 0.027 0.000 1.045 102 E CA -0.240 56.191 56.400 0.052 0.000 0.833 102 E CB 1.037 30.753 29.700 0.026 0.000 1.077 102 E HN 0.444 nan 8.360 nan 0.000 0.397 103 E N 2.480 122.703 120.200 0.039 0.000 2.179 103 E HA 0.044 4.394 4.350 -0.000 0.000 0.275 103 E C -0.304 176.306 176.600 0.017 0.000 0.945 103 E CA -0.609 55.806 56.400 0.024 0.000 0.792 103 E CB 1.312 31.035 29.700 0.038 0.000 1.125 103 E HN 0.439 nan 8.360 nan 0.000 0.397 104 Q N 3.080 122.885 119.800 0.008 0.000 2.411 104 Q HA -0.410 3.930 4.340 -0.000 0.000 0.305 104 Q C -0.128 175.876 176.000 0.008 0.000 1.273 104 Q CA 1.022 56.829 55.803 0.007 0.000 0.895 104 Q CB -1.688 27.055 28.738 0.009 0.000 1.198 104 Q HN 0.856 nan 8.270 nan 0.000 0.470 105 N N -0.831 117.873 118.700 0.007 0.000 2.776 105 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 105 N C -0.964 174.554 175.510 0.012 0.000 1.112 105 N CA 1.281 54.336 53.050 0.008 0.000 0.733 105 N CB -1.036 37.454 38.487 0.005 0.000 1.097 105 N HN 1.026 nan 8.380 nan 0.000 0.558 106 S N -2.311 113.399 115.700 0.017 0.000 2.607 106 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 106 S C -0.289 174.329 174.600 0.031 0.000 1.148 106 S CA -0.718 57.495 58.200 0.021 0.000 0.833 106 S CB 2.836 66.047 63.200 0.018 0.000 1.130 106 S HN -0.004 nan 8.310 nan 0.000 0.470 107 V N 1.294 121.227 119.914 0.031 0.000 2.509 107 V HA 0.619 4.739 4.120 -0.000 0.000 0.284 107 V C -0.625 175.495 176.094 0.044 0.000 1.047 107 V CA -0.417 61.909 62.300 0.042 0.000 0.952 107 V CB 1.366 33.208 31.823 0.033 0.000 0.988 107 V HN 0.768 nan 8.190 nan 0.000 0.469 108 V N 4.013 123.965 119.914 0.063 0.000 2.482 108 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 108 V C -0.201 175.919 176.094 0.044 0.000 1.026 108 V CA -0.516 61.817 62.300 0.055 0.000 0.856 108 V CB 1.704 33.570 31.823 0.073 0.000 1.001 108 V HN 1.026 nan 8.190 nan 0.000 0.424 109 c N 3.622 122.233 118.600 0.018 0.000 2.382 109 c HA 0.910 5.480 4.570 -0.000 0.000 0.363 109 c C 0.738 174.826 174.090 -0.003 0.000 1.213 109 c CA -0.363 55.962 56.329 -0.006 0.000 2.363 109 c CB 1.046 43.541 42.510 -0.025 0.000 2.397 109 c HN 1.012 nan 8.230 nan 0.000 0.573 110 S N -0.112 115.583 115.700 -0.008 0.000 2.625 110 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 110 S C -1.144 173.395 174.600 -0.101 0.000 1.161 110 S CA -0.640 57.579 58.200 0.033 0.000 0.820 110 S CB 0.756 64.038 63.200 0.137 0.000 1.137 110 S HN 0.850 nan 8.310 nan 0.000 0.470 111 c N 0.845 119.385 118.600 -0.100 0.000 2.971 111 c HA 0.983 5.553 4.570 -0.000 0.000 0.310 111 c C 0.917 174.913 174.090 -0.157 0.000 1.285 111 c CA -0.490 55.628 56.329 -0.351 0.000 1.593 111 c CB 1.074 43.478 42.510 -0.175 0.000 2.076 111 c HN 1.245 nan 8.230 nan 0.000 0.472 112 A N 0.829 123.483 122.820 -0.277 0.000 2.313 112 A HA 0.571 4.891 4.320 -0.000 0.000 0.261 112 A C 0.258 177.971 177.584 0.215 0.000 1.090 112 A CA -0.223 51.877 52.037 0.106 0.000 0.807 112 A CB 0.177 19.215 19.000 0.064 0.000 1.055 112 A HN 0.881 nan 8.150 nan 0.000 0.492 113 R N -0.603 120.018 120.500 0.202 0.000 2.585 113 R HA 0.303 4.643 4.340 -0.000 0.000 0.275 113 R C 1.270 177.665 176.300 0.157 0.000 1.018 113 R CA 1.636 57.826 56.100 0.151 0.000 1.072 113 R CB 0.062 30.427 30.300 0.109 0.000 0.953 113 R HN 1.522 nan 8.270 nan 0.000 0.419 114 G N 1.660 110.501 108.800 0.070 0.000 2.194 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 114 G C -0.635 174.126 174.900 -0.232 0.000 0.987 114 G CA -0.309 44.746 45.100 -0.076 0.000 0.635 114 G HN 0.568 nan 8.290 nan 0.000 0.520 115 Y N 0.297 120.583 120.300 -0.024 0.000 2.536 115 Y HA 0.684 5.234 4.550 -0.000 0.000 0.347 115 Y C 0.383 176.261 175.900 -0.036 0.000 1.000 115 Y CA -0.560 57.514 58.100 -0.043 0.000 1.051 115 Y CB 2.387 40.800 38.460 -0.079 0.000 1.259 115 Y HN 0.054 nan 8.280 nan 0.000 0.468 116 T N 3.196 117.825 114.554 0.125 0.000 2.841 116 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 116 T C -1.061 173.668 174.700 0.049 0.000 1.000 116 T CA -0.664 61.474 62.100 0.063 0.000 0.977 116 T CB 1.235 70.121 68.868 0.030 0.000 0.979 116 T HN 0.402 nan 8.240 nan 0.000 0.446 117 L N 3.819 125.058 121.223 0.027 0.000 2.462 117 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 117 L C 0.705 177.579 176.870 0.008 0.000 1.166 117 L CA 0.080 54.924 54.840 0.006 0.000 0.880 117 L CB -0.354 41.707 42.059 0.003 0.000 1.142 117 L HN 0.842 nan 8.230 nan 0.000 0.473 118 A N 3.919 126.740 122.820 0.001 0.000 2.429 118 A HA 0.097 4.417 4.320 -0.000 0.000 0.242 118 A C 1.048 178.633 177.584 0.001 0.000 1.088 118 A CA 0.143 52.181 52.037 0.002 0.000 0.784 118 A CB -0.003 18.995 19.000 -0.002 0.000 1.038 118 A HN 0.874 nan 8.150 nan 0.000 0.501 119 D N 0.519 120.920 120.400 0.001 0.000 2.149 119 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 119 D C 1.382 177.682 176.300 0.001 0.000 0.990 119 D CA 1.902 55.903 54.000 0.002 0.000 0.839 119 D CB -0.261 40.539 40.800 0.001 0.000 0.948 119 D HN 0.762 nan 8.370 nan 0.000 0.460 120 N N 0.155 118.854 118.700 -0.001 0.000 2.571 120 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 120 N C 1.343 176.852 175.510 -0.003 0.000 1.154 120 N CA 1.076 54.124 53.050 -0.002 0.000 0.907 120 N CB -0.373 38.112 38.487 -0.004 0.000 0.977 120 N HN 0.153 nan 8.380 nan 0.000 0.449 121 G N -0.627 108.171 108.800 -0.002 0.000 2.166 121 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 121 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 121 G C 0.925 175.820 174.900 -0.009 0.000 0.986 121 G CA 1.142 46.241 45.100 -0.002 0.000 0.683 121 G HN 0.500 nan 8.290 nan 0.000 0.527 122 K N -0.197 120.193 120.400 -0.015 0.000 2.431 122 K HA 0.675 4.995 4.320 -0.000 0.000 0.213 122 K C 1.667 178.242 176.600 -0.042 0.000 1.258 122 K CA 0.837 57.109 56.287 -0.025 0.000 0.845 122 K CB -0.217 32.272 32.500 -0.019 0.000 1.498 122 K HN 0.717 nan 8.250 nan 0.000 0.451 123 A N 0.435 123.235 122.820 -0.033 0.000 2.346 123 A HA 0.340 4.659 4.320 -0.000 0.000 0.252 123 A C -0.388 177.170 177.584 -0.042 0.000 1.089 123 A CA -0.155 51.858 52.037 -0.040 0.000 0.797 123 A CB 0.173 19.161 19.000 -0.021 0.000 1.047 123 A HN 0.462 nan 8.150 nan 0.000 0.494 124 c N 2.231 120.802 118.600 -0.049 0.000 2.301 124 c HA 0.500 5.070 4.570 -0.000 0.000 0.323 124 c C -0.298 173.867 174.090 0.124 0.000 1.265 124 c CA -0.670 55.651 56.329 -0.014 0.000 1.503 124 c CB -0.327 42.062 42.510 -0.201 0.000 2.195 124 c HN 0.566 nan 8.230 nan 0.000 0.477 125 I N 5.108 125.760 120.570 0.137 0.000 2.315 125 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 125 I C -2.204 173.965 176.117 0.087 0.000 1.006 125 I CA -3.167 58.196 61.300 0.104 0.000 1.265 125 I CB 0.738 38.759 38.000 0.035 0.000 1.387 125 I HN 0.271 nan 8.210 nan 0.000 0.475 126 P HA 0.144 nan 4.420 nan 0.000 0.271 126 P C 0.896 178.069 177.300 -0.211 0.000 1.216 126 P CA 0.009 62.909 63.100 -0.334 0.000 0.771 126 P CB 0.619 32.143 31.700 -0.294 0.000 0.864 127 T N -0.522 113.888 114.554 -0.240 0.000 3.037 127 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 127 T C 0.900 175.522 174.700 -0.131 0.000 1.073 127 T CA 0.289 62.307 62.100 -0.137 0.000 1.091 127 T CB -0.260 68.549 68.868 -0.099 0.000 0.935 127 T HN 0.412 nan 8.240 nan 0.000 0.488 128 G N 1.443 110.142 108.800 -0.169 0.000 2.735 128 G HA2 0.592 4.551 3.960 -0.000 0.000 0.301 128 G HA3 0.592 4.551 3.960 -0.000 0.000 0.301 128 G C -1.811 172.978 174.900 -0.186 0.000 1.279 128 G CA -1.325 43.691 45.100 -0.138 0.000 1.019 128 G HN 0.013 nan 8.290 nan 0.000 0.497 129 P HA 0.051 nan 4.420 nan 0.000 0.224 129 P C -0.550 176.402 177.300 -0.580 0.000 1.157 129 P CA 0.791 63.644 63.100 -0.412 0.000 0.799 129 P CB 0.358 31.768 31.700 -0.484 0.000 0.809 130 Y N 2.160 122.420 120.300 -0.066 0.000 2.836 130 Y HA 0.356 4.906 4.550 -0.000 0.000 0.359 130 Y C -1.845 174.008 175.900 -0.078 0.000 1.060 130 Y CA -3.204 54.863 58.100 -0.055 0.000 1.161 130 Y CB -0.101 38.339 38.460 -0.034 0.000 1.225 130 Y HN 0.058 nan 8.280 nan 0.000 0.621 131 P HA 0.151 nan 4.420 nan 0.000 0.275 131 P C 0.147 177.459 177.300 0.020 0.000 1.227 131 P CA -0.339 62.668 63.100 -0.154 0.000 0.781 131 P CB 1.123 32.548 31.700 -0.457 0.000 0.906 132 C N 0.195 119.543 119.300 0.079 0.000 2.702 132 C HA 0.502 4.961 4.460 -0.000 0.000 0.411 132 C C 1.695 176.810 174.990 0.208 0.000 1.286 132 C CA 0.578 59.686 59.018 0.150 0.000 1.979 132 C CB -1.128 26.708 27.740 0.161 0.000 2.728 132 C HN 1.028 nan 8.230 nan 0.000 0.652 133 G N 1.685 110.567 108.800 0.138 0.000 2.184 133 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 133 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 133 G C -0.100 174.864 174.900 0.108 0.000 0.975 133 G CA 0.598 45.766 45.100 0.113 0.000 0.642 133 G HN 0.858 nan 8.290 nan 0.000 0.536 134 K N 1.242 121.715 120.400 0.121 0.000 2.265 134 K HA 0.397 4.717 4.320 -0.000 0.000 0.267 134 K C 0.653 177.305 176.600 0.087 0.000 0.994 134 K CA -0.463 55.884 56.287 0.100 0.000 0.860 134 K CB 1.278 33.838 32.500 0.101 0.000 1.099 134 K HN 0.552 nan 8.250 nan 0.000 0.448 135 Q N 1.030 120.870 119.800 0.066 0.000 2.315 135 Q HA 0.008 4.348 4.340 -0.000 0.000 0.289 135 Q C 0.287 176.335 176.000 0.080 0.000 1.044 135 Q CA 0.534 56.373 55.803 0.061 0.000 0.920 135 Q CB 0.169 28.933 28.738 0.043 0.000 1.214 135 Q HN 0.544 nan 8.270 nan 0.000 0.392 136 T N 0.222 114.834 114.554 0.096 0.000 2.817 136 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 136 T C -0.350 174.413 174.700 0.105 0.000 0.964 136 T CA -0.850 61.339 62.100 0.149 0.000 1.085 136 T CB 0.535 69.524 68.868 0.202 0.000 0.921 136 T HN 0.182 nan 8.240 nan 0.000 0.502 137 L N 2.545 123.826 121.223 0.097 0.000 2.332 137 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 137 L C 0.461 177.373 176.870 0.069 0.000 1.016 137 L CA -0.799 54.077 54.840 0.060 0.000 0.809 137 L CB 1.633 43.710 42.059 0.030 0.000 1.280 137 L HN 0.890 nan 8.230 nan 0.000 0.447 138 E N 0.000 120.228 120.200 0.047 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.427 56.400 0.045 0.000 0.976 138 E CB 0.000 29.720 29.700 0.033 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440