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 1iqg_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.607 176.600 0.011 0.000 0.988 87 K CA 0.000 56.296 56.287 0.015 0.000 0.838 87 K CB 0.000 32.508 32.500 0.014 0.000 1.064 88 L N 0.943 122.172 121.223 0.011 0.000 3.034 88 L HA -0.158 4.182 4.340 0.000 0.000 0.710 88 L C 0.166 177.039 176.870 0.004 0.000 1.237 88 L CA 0.148 54.992 54.840 0.007 0.000 1.286 88 L CB -2.015 40.047 42.059 0.004 0.000 1.946 88 L HN 0.754 nan 8.230 nan 0.000 0.918 89 c N -0.494 118.108 118.600 0.004 0.000 2.539 89 c HA 0.056 4.626 4.570 0.000 0.000 0.271 89 c C 2.089 176.174 174.090 -0.008 0.000 1.412 89 c CA 0.835 57.161 56.329 -0.005 0.000 1.729 89 c CB -1.096 41.408 42.510 -0.010 0.000 1.739 89 c HN 0.916 nan 8.230 nan 0.000 0.570 90 S N -0.945 114.753 115.700 -0.003 0.000 2.556 90 S HA 0.089 4.559 4.470 0.000 0.000 0.216 90 S C 1.561 176.158 174.600 -0.004 0.000 0.970 90 S CA 0.062 58.260 58.200 -0.004 0.000 0.912 90 S CB -0.186 63.013 63.200 -0.001 0.000 0.790 90 S HN 0.418 nan 8.310 nan 0.000 0.504 91 L N 2.351 123.572 121.223 -0.004 0.000 1.961 91 L HA 0.214 4.554 4.340 0.000 0.000 0.209 91 L C 0.322 177.188 176.870 -0.007 0.000 1.075 91 L CA 2.282 57.119 54.840 -0.004 0.000 0.749 91 L CB -0.814 41.243 42.059 -0.003 0.000 0.890 91 L HN 0.455 nan 8.230 nan 0.000 0.433 92 D N -1.502 118.892 120.400 -0.009 0.000 3.220 92 D HA 0.102 4.742 4.640 0.000 0.000 0.309 92 D C 0.232 176.522 176.300 -0.017 0.000 1.276 92 D CA 0.013 54.005 54.000 -0.013 0.000 0.736 92 D CB -0.358 40.435 40.800 -0.012 0.000 1.304 92 D HN 0.309 nan 8.370 nan 0.000 0.582 93 N N 1.488 120.178 118.700 -0.018 0.000 2.713 93 N HA -0.234 4.506 4.740 0.000 0.000 0.251 93 N C 1.096 176.593 175.510 -0.021 0.000 1.117 93 N CA 2.160 55.196 53.050 -0.023 0.000 0.770 93 N CB -1.053 37.415 38.487 -0.032 0.000 1.137 93 N HN 0.726 nan 8.380 nan 0.000 0.566 94 G N -0.306 108.486 108.800 -0.014 0.000 2.155 94 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 94 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 94 G C 0.402 175.296 174.900 -0.011 0.000 0.983 94 G CA 0.943 46.038 45.100 -0.008 0.000 0.676 94 G HN 1.091 nan 8.290 nan 0.000 0.528 95 D N -2.536 117.854 120.400 -0.017 0.000 3.090 95 D HA -0.194 4.446 4.640 0.000 0.000 0.215 95 D C 0.766 177.050 176.300 -0.026 0.000 1.140 95 D CA 1.274 55.263 54.000 -0.019 0.000 0.937 95 D CB -1.682 39.110 40.800 -0.013 0.000 1.108 95 D HN 0.844 nan 8.370 nan 0.000 0.420 96 c N -0.095 118.486 118.600 -0.032 0.000 2.459 96 c HA 0.303 4.873 4.570 0.000 0.000 0.374 96 c C 1.891 175.937 174.090 -0.073 0.000 1.241 96 c CA -0.744 55.558 56.329 -0.045 0.000 2.352 96 c CB 1.095 43.581 42.510 -0.040 0.000 2.490 96 c HN 0.238 nan 8.230 nan 0.000 0.583 97 D N -0.443 119.896 120.400 -0.101 0.000 2.149 97 D HA -0.021 4.619 4.640 0.000 0.000 0.201 97 D C 1.480 177.657 176.300 -0.204 0.000 0.972 97 D CA 1.436 55.351 54.000 -0.141 0.000 0.835 97 D CB 0.318 41.019 40.800 -0.164 0.000 0.966 97 D HN 0.717 nan 8.370 nan 0.000 0.476 98 Q N -1.255 118.395 119.800 -0.250 0.000 3.047 98 Q HA 0.231 4.571 4.340 0.000 0.000 0.211 98 Q C -0.340 175.533 176.000 -0.211 0.000 1.151 98 Q CA -0.750 54.832 55.803 -0.369 0.000 0.364 98 Q CB 0.038 28.330 28.738 -0.743 0.000 5.593 98 Q HN -0.068 nan 8.270 nan 0.000 0.295 99 F N 1.569 121.450 119.950 -0.116 0.000 2.608 99 F HA 0.100 4.627 4.527 0.000 0.000 0.380 99 F C 0.276 175.966 175.800 -0.184 0.000 1.083 99 F CA -0.829 57.079 58.000 -0.154 0.000 1.266 99 F CB 0.170 39.107 39.000 -0.106 0.000 1.076 99 F HN 0.243 nan 8.300 nan 0.000 0.574 100 c N 5.576 124.123 118.600 -0.089 0.000 2.396 100 c HA 0.610 5.181 4.570 0.000 0.000 0.321 100 c C -0.809 173.095 174.090 -0.309 0.000 1.233 100 c CA -0.381 55.873 56.329 -0.124 0.000 1.440 100 c CB 0.112 42.585 42.510 -0.063 0.000 2.110 100 c HN 0.774 nan 8.230 nan 0.000 0.473 101 H N 2.762 121.858 119.070 0.042 0.000 2.717 101 H HA 0.397 4.953 4.556 0.000 0.000 0.366 101 H C -0.898 174.439 175.328 0.016 0.000 1.132 101 H CA -0.362 55.699 56.048 0.021 0.000 1.180 101 H CB 1.923 31.692 29.762 0.012 0.000 1.678 101 H HN 0.667 nan 8.280 nan 0.000 0.537 102 E N 1.584 121.871 120.200 0.144 0.000 2.134 102 E HA 0.145 4.495 4.350 0.000 0.000 0.278 102 E C -0.351 176.288 176.600 0.065 0.000 0.959 102 E CA -0.385 56.062 56.400 0.078 0.000 0.783 102 E CB 1.850 31.581 29.700 0.052 0.000 1.095 102 E HN 0.403 nan 8.360 nan 0.000 0.399 103 E N 4.852 125.081 120.200 0.048 0.000 1.986 103 E HA -0.055 4.295 4.350 0.000 0.000 0.264 103 E C 0.495 177.107 176.600 0.019 0.000 1.023 103 E CA -0.162 56.255 56.400 0.027 0.000 0.834 103 E CB 0.119 29.834 29.700 0.024 0.000 1.111 103 E HN 0.586 nan 8.360 nan 0.000 0.417 104 Q N 2.287 122.096 119.800 0.015 0.000 1.901 104 Q HA -0.437 3.903 4.340 0.000 0.000 0.222 104 Q C 0.674 176.682 176.000 0.013 0.000 2.805 104 Q CA 2.693 58.503 55.803 0.012 0.000 0.387 104 Q CB -1.712 27.030 28.738 0.007 0.000 0.556 104 Q HN 0.674 nan 8.270 nan 0.000 0.493 105 N N 1.879 120.586 118.700 0.012 0.000 2.132 105 N HA -0.009 4.732 4.740 0.000 0.000 0.188 105 N C 0.890 176.409 175.510 0.015 0.000 1.069 105 N CA 1.124 54.181 53.050 0.012 0.000 0.887 105 N CB -0.590 37.903 38.487 0.010 0.000 1.059 105 N HN 0.488 nan 8.380 nan 0.000 0.453 106 S N 0.213 115.923 115.700 0.016 0.000 2.607 106 S HA 0.422 4.892 4.470 0.000 0.000 0.272 106 S C 0.412 175.028 174.600 0.027 0.000 1.166 106 S CA -0.537 57.674 58.200 0.019 0.000 1.021 106 S CB 0.897 64.107 63.200 0.016 0.000 1.113 106 S HN 0.454 nan 8.310 nan 0.000 0.531 107 V N -1.035 118.895 119.914 0.027 0.000 2.716 107 V HA 0.833 4.953 4.120 0.000 0.000 0.304 107 V C -0.809 175.313 176.094 0.047 0.000 1.053 107 V CA -0.602 61.721 62.300 0.037 0.000 0.984 107 V CB 1.283 33.122 31.823 0.026 0.000 1.021 107 V HN 0.467 nan 8.190 nan 0.000 0.467 108 V N 3.247 123.205 119.914 0.073 0.000 2.419 108 V HA 0.346 4.466 4.120 0.000 0.000 0.287 108 V C 0.009 176.167 176.094 0.107 0.000 1.017 108 V CA -0.348 62.004 62.300 0.087 0.000 0.844 108 V CB 1.020 32.904 31.823 0.101 0.000 1.011 108 V HN 1.180 nan 8.190 nan 0.000 0.429 109 c N 3.882 122.527 118.600 0.076 0.000 2.459 109 c HA 0.856 5.427 4.570 0.000 0.000 0.374 109 c C 0.860 175.016 174.090 0.110 0.000 1.241 109 c CA -0.270 56.102 56.329 0.071 0.000 2.352 109 c CB 0.734 43.260 42.510 0.026 0.000 2.490 109 c HN 1.010 nan 8.230 nan 0.000 0.583 110 S N 0.308 116.095 115.700 0.146 0.000 2.638 110 S HA 0.810 5.281 4.470 0.000 0.000 0.274 110 S C -1.203 173.480 174.600 0.139 0.000 1.157 110 S CA -0.694 57.629 58.200 0.204 0.000 0.826 110 S CB 0.780 64.176 63.200 0.327 0.000 1.139 110 S HN 0.831 nan 8.310 nan 0.000 0.474 111 c N 1.013 119.694 118.600 0.135 0.000 2.889 111 c HA 0.959 5.529 4.570 0.000 0.000 0.307 111 c C 1.078 175.219 174.090 0.086 0.000 1.251 111 c CA -0.566 55.690 56.329 -0.122 0.000 1.593 111 c CB 0.922 43.382 42.510 -0.083 0.000 2.104 111 c HN 1.250 nan 8.230 nan 0.000 0.476 112 A N 1.295 124.031 122.820 -0.139 0.000 2.409 112 A HA 0.478 4.798 4.320 0.000 0.000 0.246 112 A C 0.100 177.872 177.584 0.313 0.000 1.099 112 A CA -0.012 52.169 52.037 0.241 0.000 0.789 112 A CB 0.069 19.133 19.000 0.107 0.000 1.053 112 A HN 0.890 nan 8.150 nan 0.000 0.503 113 R N 0.040 120.699 120.500 0.266 0.000 2.484 113 R HA 0.411 4.751 4.340 0.000 0.000 0.293 113 R C 1.117 177.514 176.300 0.162 0.000 1.023 113 R CA 1.164 57.374 56.100 0.184 0.000 1.037 113 R CB -0.383 29.996 30.300 0.131 0.000 0.951 113 R HN 1.680 nan 8.270 nan 0.000 0.418 114 G N 0.501 109.358 108.800 0.094 0.000 2.192 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.193 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.193 114 G C -0.668 174.109 174.900 -0.205 0.000 0.999 114 G CA -0.590 44.475 45.100 -0.057 0.000 0.659 114 G HN 0.465 nan 8.290 nan 0.000 0.503 115 Y N 0.411 120.718 120.300 0.012 0.000 2.602 115 Y HA 0.720 5.270 4.550 0.000 0.000 0.342 115 Y C 0.559 176.464 175.900 0.007 0.000 1.029 115 Y CA -0.093 58.005 58.100 -0.004 0.000 1.080 115 Y CB 2.298 40.739 38.460 -0.031 0.000 1.284 115 Y HN 0.350 nan 8.280 nan 0.000 0.485 116 T N -0.289 114.372 114.554 0.178 0.000 2.886 116 T HA 0.503 4.853 4.350 0.000 0.000 0.292 116 T C -1.277 173.478 174.700 0.092 0.000 1.012 116 T CA -0.846 61.317 62.100 0.105 0.000 0.982 116 T CB 1.338 70.242 68.868 0.060 0.000 1.018 116 T HN 0.483 nan 8.240 nan 0.000 0.451 117 L N 3.467 124.731 121.223 0.069 0.000 2.455 117 L HA 0.605 4.945 4.340 0.000 0.000 0.272 117 L C 0.879 177.771 176.870 0.036 0.000 1.174 117 L CA 0.321 55.188 54.840 0.046 0.000 0.869 117 L CB -0.320 41.766 42.059 0.044 0.000 1.130 117 L HN 1.069 nan 8.230 nan 0.000 0.474 118 A N 3.780 126.615 122.820 0.026 0.000 2.364 118 A HA 0.108 4.428 4.320 0.000 0.000 0.258 118 A C 0.913 178.507 177.584 0.017 0.000 1.131 118 A CA 0.552 52.601 52.037 0.020 0.000 0.800 118 A CB -0.130 18.877 19.000 0.012 0.000 1.086 118 A HN 0.903 nan 8.150 nan 0.000 0.508 119 D N -0.423 119.984 120.400 0.013 0.000 2.183 119 D HA -0.115 4.525 4.640 0.000 0.000 0.203 119 D C 1.216 177.522 176.300 0.010 0.000 0.969 119 D CA 1.489 55.496 54.000 0.012 0.000 0.842 119 D CB -0.219 40.586 40.800 0.009 0.000 0.957 119 D HN 0.707 nan 8.370 nan 0.000 0.484 120 N N 0.496 119.200 118.700 0.007 0.000 2.609 120 N HA -0.014 4.727 4.740 0.000 0.000 0.190 120 N C 1.370 176.884 175.510 0.007 0.000 1.157 120 N CA 0.860 53.913 53.050 0.005 0.000 0.918 120 N CB -0.545 37.943 38.487 0.002 0.000 0.978 120 N HN 0.167 nan 8.380 nan 0.000 0.448 121 G N -0.532 108.275 108.800 0.011 0.000 2.187 121 G HA2 -0.376 3.584 3.960 0.000 0.000 0.261 121 G HA3 -0.376 3.584 3.960 0.000 0.000 0.261 121 G C 0.705 175.612 174.900 0.012 0.000 1.000 121 G CA 1.137 46.247 45.100 0.016 0.000 0.718 121 G HN 0.560 nan 8.290 nan 0.000 0.519 122 K N -0.699 119.703 120.400 0.002 0.000 2.509 122 K HA 0.557 4.877 4.320 0.000 0.000 0.205 122 K C 1.566 178.151 176.600 -0.026 0.000 1.336 122 K CA 0.276 56.558 56.287 -0.009 0.000 0.912 122 K CB 0.279 32.772 32.500 -0.011 0.000 1.568 122 K HN 0.524 nan 8.250 nan 0.000 0.475 123 A N 1.350 124.157 122.820 -0.022 0.000 2.406 123 A HA 0.274 4.594 4.320 0.000 0.000 0.243 123 A C -0.143 177.423 177.584 -0.030 0.000 1.082 123 A CA -0.030 51.987 52.037 -0.032 0.000 0.786 123 A CB 0.101 19.091 19.000 -0.016 0.000 1.029 123 A HN 0.441 nan 8.150 nan 0.000 0.495 124 c N 1.061 119.630 118.600 -0.051 0.000 2.417 124 c HA 0.671 5.241 4.570 0.000 0.000 0.324 124 c C -0.065 174.091 174.090 0.111 0.000 1.240 124 c CA -0.313 56.003 56.329 -0.021 0.000 1.632 124 c CB -0.178 42.187 42.510 -0.242 0.000 2.241 124 c HN 0.653 nan 8.230 nan 0.000 0.499 125 I N 3.999 124.686 120.570 0.195 0.000 2.509 125 I HA 0.373 4.543 4.170 0.000 0.000 0.293 125 I C -2.381 173.832 176.117 0.159 0.000 1.020 125 I CA -1.964 59.437 61.300 0.169 0.000 1.088 125 I CB 1.955 39.996 38.000 0.068 0.000 1.267 125 I HN 0.300 nan 8.210 nan 0.000 0.430 126 P HA 0.089 nan 4.420 nan 0.000 0.272 126 P C 0.495 177.694 177.300 -0.169 0.000 1.223 126 P CA -0.130 62.799 63.100 -0.284 0.000 0.784 126 P CB 0.668 32.219 31.700 -0.249 0.000 0.923 127 T N -1.750 112.683 114.554 -0.201 0.000 2.990 127 T HA 0.348 4.698 4.350 0.000 0.000 0.249 127 T C 0.826 175.467 174.700 -0.097 0.000 1.039 127 T CA 0.187 62.223 62.100 -0.107 0.000 1.036 127 T CB -0.226 68.596 68.868 -0.077 0.000 0.994 127 T HN 0.431 nan 8.240 nan 0.000 0.489 128 G N 1.499 110.221 108.800 -0.130 0.000 3.042 128 G HA2 0.606 4.567 3.960 0.000 0.000 0.278 128 G HA3 0.606 4.567 3.960 0.000 0.000 0.278 128 G C -1.987 172.837 174.900 -0.127 0.000 1.371 128 G CA -1.261 43.785 45.100 -0.091 0.000 1.009 128 G HN 0.014 nan 8.290 nan 0.000 0.523 129 P HA 0.140 nan 4.420 nan 0.000 0.245 129 P C -0.806 176.164 177.300 -0.551 0.000 1.203 129 P CA 0.543 63.474 63.100 -0.283 0.000 0.792 129 P CB 0.398 31.958 31.700 -0.233 0.000 0.997 130 Y N 2.151 122.413 120.300 -0.063 0.000 2.562 130 Y HA 0.322 4.872 4.550 0.000 0.000 0.363 130 Y C -1.866 173.987 175.900 -0.078 0.000 0.991 130 Y CA -2.526 55.542 58.100 -0.053 0.000 1.121 130 Y CB 0.358 38.798 38.460 -0.033 0.000 1.159 130 Y HN 0.002 nan 8.280 nan 0.000 0.651 131 P HA 0.110 nan 4.420 nan 0.000 0.271 131 P C 0.176 177.482 177.300 0.011 0.000 1.216 131 P CA -0.236 62.754 63.100 -0.183 0.000 0.776 131 P CB 1.026 32.467 31.700 -0.431 0.000 0.881 132 C N 0.249 119.589 119.300 0.067 0.000 2.679 132 C HA 0.535 4.995 4.460 0.000 0.000 0.417 132 C C 1.610 176.719 174.990 0.198 0.000 1.302 132 C CA 0.525 59.630 59.018 0.145 0.000 1.973 132 C CB -0.960 26.875 27.740 0.158 0.000 2.715 132 C HN 1.033 nan 8.230 nan 0.000 0.628 133 G N 1.978 110.854 108.800 0.127 0.000 2.179 133 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 133 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 133 G C -0.121 174.831 174.900 0.085 0.000 0.977 133 G CA 0.462 45.619 45.100 0.094 0.000 0.641 133 G HN 0.859 nan 8.290 nan 0.000 0.533 134 K N 0.951 121.412 120.400 0.101 0.000 2.235 134 K HA 0.391 4.711 4.320 0.000 0.000 0.266 134 K C 0.544 177.185 176.600 0.069 0.000 0.980 134 K CA -0.502 55.831 56.287 0.077 0.000 0.849 134 K CB 1.367 33.910 32.500 0.072 0.000 1.098 134 K HN 0.493 nan 8.250 nan 0.000 0.445 135 Q N 1.047 120.877 119.800 0.051 0.000 2.311 135 Q HA 0.031 4.371 4.340 0.000 0.000 0.272 135 Q C 0.098 176.133 176.000 0.058 0.000 1.012 135 Q CA 0.353 56.186 55.803 0.051 0.000 0.891 135 Q CB 0.303 29.061 28.738 0.034 0.000 1.201 135 Q HN 0.499 nan 8.270 nan 0.000 0.391 136 T N 1.595 116.202 114.554 0.089 0.000 2.863 136 T HA 0.489 4.839 4.350 0.000 0.000 0.299 136 T C -0.013 174.733 174.700 0.076 0.000 0.973 136 T CA -0.510 61.660 62.100 0.116 0.000 0.994 136 T CB -0.150 68.868 68.868 0.250 0.000 0.961 136 T HN 0.330 nan 8.240 nan 0.000 0.552 137 L N 0.000 121.247 121.223 0.040 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.856 54.840 0.028 0.000 0.813 137 L CB 0.000 42.068 42.059 0.016 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502