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 1iqn_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 1.785 123.015 121.223 0.012 0.000 2.612 88 L HA -0.117 4.223 4.340 0.000 0.000 0.719 88 L C -0.220 176.653 176.870 0.005 0.000 1.250 88 L CA 0.132 54.976 54.840 0.008 0.000 1.367 88 L CB -1.477 40.585 42.059 0.005 0.000 2.110 88 L HN 0.792 nan 8.230 nan 0.000 0.940 89 c N 0.007 118.610 118.600 0.006 0.000 2.511 89 c HA 0.052 4.622 4.570 0.000 0.000 0.277 89 c C 2.111 176.197 174.090 -0.005 0.000 1.451 89 c CA 0.955 57.283 56.329 -0.002 0.000 1.735 89 c CB -1.305 41.202 42.510 -0.005 0.000 1.704 89 c HN 0.871 nan 8.230 nan 0.000 0.571 90 S N 0.240 115.939 115.700 -0.002 0.000 2.470 90 S HA -0.018 4.452 4.470 0.000 0.000 0.222 90 S C 1.591 176.189 174.600 -0.003 0.000 1.024 90 S CA 0.062 58.261 58.200 -0.003 0.000 0.931 90 S CB -0.162 63.038 63.200 -0.000 0.000 0.791 90 S HN 0.513 nan 8.310 nan 0.000 0.513 91 L N 2.664 123.886 121.223 -0.002 0.000 1.944 91 L HA -0.026 4.314 4.340 0.000 0.000 0.218 91 L C 0.524 177.391 176.870 -0.005 0.000 1.075 91 L CA 2.233 57.071 54.840 -0.003 0.000 0.767 91 L CB -0.413 41.645 42.059 -0.002 0.000 0.890 91 L HN 0.278 nan 8.230 nan 0.000 0.434 92 D N -1.961 118.435 120.400 -0.007 0.000 3.256 92 D HA 0.115 4.755 4.640 0.000 0.000 0.332 92 D C 0.009 176.301 176.300 -0.013 0.000 1.327 92 D CA 0.183 54.177 54.000 -0.009 0.000 0.735 92 D CB -0.582 40.213 40.800 -0.009 0.000 1.280 92 D HN 0.400 nan 8.370 nan 0.000 0.572 93 N N 1.210 119.902 118.700 -0.013 0.000 2.714 93 N HA -0.218 4.522 4.740 0.000 0.000 0.250 93 N C 1.088 176.588 175.510 -0.018 0.000 1.117 93 N CA 1.902 54.941 53.050 -0.018 0.000 0.719 93 N CB -1.127 37.346 38.487 -0.023 0.000 1.081 93 N HN 0.675 nan 8.380 nan 0.000 0.557 94 G N -0.118 108.676 108.800 -0.011 0.000 2.180 94 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 94 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 94 G C 0.459 175.354 174.900 -0.009 0.000 0.989 94 G CA 1.079 46.175 45.100 -0.006 0.000 0.692 94 G HN 1.254 nan 8.290 nan 0.000 0.526 95 D N -2.741 117.651 120.400 -0.014 0.000 3.099 95 D HA -0.193 4.447 4.640 0.000 0.000 0.213 95 D C 0.835 177.121 176.300 -0.023 0.000 1.121 95 D CA 1.290 55.281 54.000 -0.016 0.000 0.951 95 D CB -1.672 39.121 40.800 -0.010 0.000 1.102 95 D HN 0.830 nan 8.370 nan 0.000 0.423 96 c N -0.445 118.137 118.600 -0.030 0.000 2.480 96 c HA 0.366 4.936 4.570 0.000 0.000 0.358 96 c C 1.893 175.942 174.090 -0.068 0.000 1.309 96 c CA -0.615 55.687 56.329 -0.045 0.000 2.465 96 c CB 0.899 43.382 42.510 -0.046 0.000 2.379 96 c HN 0.264 nan 8.230 nan 0.000 0.642 97 D N -1.018 119.323 120.400 -0.099 0.000 2.216 97 D HA 0.033 4.673 4.640 0.000 0.000 0.208 97 D C 1.389 177.574 176.300 -0.191 0.000 0.960 97 D CA 1.188 55.109 54.000 -0.131 0.000 0.861 97 D CB 0.291 41.003 40.800 -0.147 0.000 0.985 97 D HN 0.682 nan 8.370 nan 0.000 0.493 98 Q N -1.021 118.631 119.800 -0.246 0.000 3.061 98 Q HA 0.248 4.588 4.340 0.000 0.000 0.217 98 Q C -0.421 175.472 176.000 -0.179 0.000 1.149 98 Q CA -0.754 54.840 55.803 -0.348 0.000 0.397 98 Q CB 0.111 28.403 28.738 -0.743 0.000 5.498 98 Q HN -0.085 nan 8.270 nan 0.000 0.291 99 F N 1.607 121.475 119.950 -0.136 0.000 2.602 99 F HA 0.114 4.641 4.527 0.000 0.000 0.385 99 F C 0.332 175.991 175.800 -0.236 0.000 1.063 99 F CA -1.032 56.853 58.000 -0.193 0.000 1.233 99 F CB 0.035 38.937 39.000 -0.164 0.000 1.067 99 F HN 0.256 nan 8.300 nan 0.000 0.564 100 c N 5.623 124.148 118.600 -0.124 0.000 2.417 100 c HA 0.657 5.228 4.570 0.000 0.000 0.324 100 c C -0.441 173.450 174.090 -0.331 0.000 1.240 100 c CA -0.315 55.925 56.329 -0.147 0.000 1.632 100 c CB 0.234 42.705 42.510 -0.066 0.000 2.241 100 c HN 0.807 nan 8.230 nan 0.000 0.499 101 H N 2.184 121.280 119.070 0.045 0.000 2.894 101 H HA 0.527 5.083 4.556 -0.000 0.000 0.368 101 H C -0.970 174.369 175.328 0.018 0.000 1.181 101 H CA -0.460 55.603 56.048 0.025 0.000 1.146 101 H CB 1.880 31.656 29.762 0.024 0.000 1.839 101 H HN 0.679 nan 8.280 nan 0.000 0.557 102 E N 0.954 121.248 120.200 0.156 0.000 2.227 102 E HA 0.252 4.602 4.350 0.000 0.000 0.268 102 E C -0.639 175.997 176.600 0.061 0.000 0.907 102 E CA -0.855 55.594 56.400 0.081 0.000 0.786 102 E CB 2.059 31.791 29.700 0.053 0.000 1.191 102 E HN 0.345 nan 8.360 nan 0.000 0.411 103 E N 3.502 123.727 120.200 0.041 0.000 2.916 103 E HA -0.008 4.342 4.350 0.000 0.000 0.217 103 E C 0.145 176.755 176.600 0.017 0.000 1.100 103 E CA -0.199 56.216 56.400 0.024 0.000 0.891 103 E CB 0.590 30.302 29.700 0.022 0.000 1.311 103 E HN 0.651 nan 8.360 nan 0.000 0.421 104 Q N 1.083 120.892 119.800 0.016 0.000 1.970 104 Q HA -0.348 3.992 4.340 0.000 0.000 0.156 104 Q C 0.186 176.193 176.000 0.012 0.000 0.698 104 Q CA 2.677 58.487 55.803 0.011 0.000 1.542 104 Q CB -1.371 27.372 28.738 0.007 0.000 1.731 104 Q HN 0.569 nan 8.270 nan 0.000 0.789 105 N N -1.568 117.141 118.700 0.013 0.000 1.983 105 N HA 0.159 4.900 4.740 0.000 0.000 0.234 105 N C -0.108 175.410 175.510 0.014 0.000 1.339 105 N CA 0.395 53.452 53.050 0.012 0.000 0.826 105 N CB 0.789 39.282 38.487 0.009 0.000 1.156 105 N HN 0.126 nan 8.380 nan 0.000 0.468 106 S N 0.596 116.308 115.700 0.018 0.000 2.667 106 S HA 0.638 5.108 4.470 0.000 0.000 0.292 106 S C -0.373 174.245 174.600 0.030 0.000 1.126 106 S CA -0.655 57.557 58.200 0.021 0.000 0.881 106 S CB 2.611 65.822 63.200 0.019 0.000 1.132 106 S HN 0.227 nan 8.310 nan 0.000 0.492 107 V N -0.553 119.379 119.914 0.031 0.000 2.644 107 V HA 0.881 5.001 4.120 0.000 0.000 0.295 107 V C -0.773 175.353 176.094 0.053 0.000 1.053 107 V CA -0.472 61.853 62.300 0.042 0.000 0.987 107 V CB 1.232 33.071 31.823 0.027 0.000 1.006 107 V HN 0.542 nan 8.190 nan 0.000 0.472 108 V N 3.628 123.593 119.914 0.085 0.000 2.398 108 V HA 0.306 4.426 4.120 0.000 0.000 0.282 108 V C 0.056 176.224 176.094 0.124 0.000 1.014 108 V CA -0.360 61.999 62.300 0.100 0.000 0.838 108 V CB 1.007 32.898 31.823 0.114 0.000 1.018 108 V HN 1.181 nan 8.190 nan 0.000 0.432 109 c N 3.935 122.581 118.600 0.076 0.000 2.605 109 c HA 0.790 5.360 4.570 0.000 0.000 0.404 109 c C 0.857 175.002 174.090 0.091 0.000 1.284 109 c CA -0.225 56.139 56.329 0.058 0.000 2.199 109 c CB 0.453 42.970 42.510 0.013 0.000 2.647 109 c HN 1.004 nan 8.230 nan 0.000 0.604 110 S N 0.636 116.394 115.700 0.096 0.000 2.570 110 S HA 0.743 5.213 4.470 0.000 0.000 0.270 110 S C -1.070 173.519 174.600 -0.020 0.000 1.149 110 S CA -0.739 57.536 58.200 0.125 0.000 0.837 110 S CB 0.523 63.893 63.200 0.282 0.000 1.124 110 S HN 0.823 nan 8.310 nan 0.000 0.465 111 c N 1.170 119.738 118.600 -0.054 0.000 2.630 111 c HA 0.989 5.559 4.570 0.000 0.000 0.346 111 c C 1.220 175.184 174.090 -0.209 0.000 1.245 111 c CA -0.472 55.670 56.329 -0.313 0.000 1.804 111 c CB 0.904 43.309 42.510 -0.175 0.000 2.279 111 c HN 1.218 nan 8.230 nan 0.000 0.498 112 A N 0.713 123.295 122.820 -0.397 0.000 2.327 112 A HA 0.478 4.798 4.320 0.000 0.000 0.255 112 A C 0.268 177.976 177.584 0.206 0.000 1.099 112 A CA -0.186 51.858 52.037 0.011 0.000 0.801 112 A CB 0.095 19.064 19.000 -0.051 0.000 1.062 112 A HN 0.877 nan 8.150 nan 0.000 0.496 113 R N -0.518 120.114 120.500 0.219 0.000 2.502 113 R HA 0.331 4.671 4.340 0.000 0.000 0.292 113 R C 1.219 177.626 176.300 0.179 0.000 0.998 113 R CA 1.548 57.753 56.100 0.174 0.000 1.056 113 R CB 0.031 30.411 30.300 0.133 0.000 0.939 113 R HN 1.440 nan 8.270 nan 0.000 0.411 114 G N 1.857 110.725 108.800 0.112 0.000 2.201 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.212 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.212 114 G C -0.660 174.173 174.900 -0.112 0.000 0.994 114 G CA -0.509 44.587 45.100 -0.006 0.000 0.644 114 G HN 0.526 nan 8.290 nan 0.000 0.508 115 Y N 0.940 121.234 120.300 -0.010 0.000 2.549 115 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 115 Y C 0.649 176.538 175.900 -0.017 0.000 1.053 115 Y CA -0.055 58.028 58.100 -0.028 0.000 1.105 115 Y CB 2.270 40.692 38.460 -0.063 0.000 1.258 115 Y HN 0.306 nan 8.280 nan 0.000 0.478 116 T N 0.084 114.725 114.554 0.146 0.000 2.861 116 T HA 0.467 4.817 4.350 0.000 0.000 0.287 116 T C -1.072 173.670 174.700 0.070 0.000 1.003 116 T CA -0.891 61.259 62.100 0.083 0.000 0.977 116 T CB 1.257 70.152 68.868 0.046 0.000 0.996 116 T HN 0.496 nan 8.240 nan 0.000 0.448 117 L N 3.774 125.027 121.223 0.050 0.000 2.534 117 L HA 0.531 4.871 4.340 0.000 0.000 0.271 117 L C 0.890 177.776 176.870 0.026 0.000 1.178 117 L CA 0.349 55.208 54.840 0.031 0.000 0.907 117 L CB -0.713 41.364 42.059 0.030 0.000 1.164 117 L HN 1.042 nan 8.230 nan 0.000 0.482 118 A N 3.999 126.830 122.820 0.019 0.000 2.433 118 A HA 0.047 4.367 4.320 0.000 0.000 0.250 118 A C 1.004 178.595 177.584 0.012 0.000 1.113 118 A CA 0.293 52.339 52.037 0.015 0.000 0.794 118 A CB -0.018 18.988 19.000 0.010 0.000 1.067 118 A HN 0.841 nan 8.150 nan 0.000 0.510 119 D N -0.094 120.311 120.400 0.009 0.000 2.350 119 D HA -0.105 4.535 4.640 0.000 0.000 0.216 119 D C 0.974 177.278 176.300 0.007 0.000 0.968 119 D CA 1.420 55.425 54.000 0.008 0.000 0.894 119 D CB -0.176 40.628 40.800 0.006 0.000 0.909 119 D HN 0.673 nan 8.370 nan 0.000 0.520 120 N N -0.428 118.276 118.700 0.005 0.000 2.322 120 N HA 0.078 4.818 4.740 0.000 0.000 0.194 120 N C 1.360 176.873 175.510 0.005 0.000 1.126 120 N CA 0.600 53.652 53.050 0.004 0.000 0.845 120 N CB -0.107 38.380 38.487 0.001 0.000 0.976 120 N HN 0.023 nan 8.380 nan 0.000 0.475 121 G N -0.026 108.778 108.800 0.008 0.000 2.233 121 G HA2 -0.372 3.588 3.960 0.000 0.000 0.270 121 G HA3 -0.372 3.588 3.960 0.000 0.000 0.270 121 G C 0.702 175.607 174.900 0.007 0.000 1.011 121 G CA 1.214 46.321 45.100 0.012 0.000 0.762 121 G HN 0.535 nan 8.290 nan 0.000 0.511 122 K N -0.794 119.605 120.400 -0.002 0.000 2.509 122 K HA 0.539 4.859 4.320 0.000 0.000 0.205 122 K C 1.516 178.098 176.600 -0.029 0.000 1.336 122 K CA 0.306 56.585 56.287 -0.013 0.000 0.912 122 K CB 0.344 32.837 32.500 -0.012 0.000 1.568 122 K HN 0.497 nan 8.250 nan 0.000 0.475 123 A N 1.340 124.147 122.820 -0.022 0.000 2.366 123 A HA 0.332 4.652 4.320 0.000 0.000 0.249 123 A C -0.134 177.436 177.584 -0.024 0.000 1.084 123 A CA -0.156 51.864 52.037 -0.028 0.000 0.794 123 A CB 0.182 19.175 19.000 -0.012 0.000 1.034 123 A HN 0.421 nan 8.150 nan 0.000 0.491 124 c N 0.801 119.383 118.600 -0.031 0.000 2.411 124 c HA 0.710 5.280 4.570 0.000 0.000 0.330 124 c C -0.073 174.100 174.090 0.138 0.000 1.224 124 c CA -0.295 56.043 56.329 0.015 0.000 1.770 124 c CB -0.033 42.384 42.510 -0.156 0.000 2.297 124 c HN 0.653 nan 8.230 nan 0.000 0.507 125 I N 3.307 123.989 120.570 0.185 0.000 2.545 125 I HA 0.384 4.554 4.170 0.000 0.000 0.292 125 I C -2.434 173.722 176.117 0.064 0.000 1.040 125 I CA -1.917 59.458 61.300 0.125 0.000 1.068 125 I CB 1.869 39.896 38.000 0.044 0.000 1.251 125 I HN 0.299 nan 8.210 nan 0.000 0.424 126 P HA 0.138 nan 4.420 nan 0.000 0.272 126 P C 0.398 177.579 177.300 -0.198 0.000 1.240 126 P CA -0.117 62.771 63.100 -0.353 0.000 0.791 126 P CB 0.634 32.142 31.700 -0.320 0.000 0.978 127 T N -3.259 111.169 114.554 -0.210 0.000 2.958 127 T HA 0.394 4.744 4.350 0.000 0.000 0.256 127 T C 0.710 175.349 174.700 -0.102 0.000 0.983 127 T CA -0.028 62.004 62.100 -0.115 0.000 0.924 127 T CB -0.166 68.655 68.868 -0.080 0.000 1.136 127 T HN 0.462 nan 8.240 nan 0.000 0.506 128 G N 1.683 110.404 108.800 -0.132 0.000 2.714 128 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 128 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 128 G C -2.144 172.666 174.900 -0.150 0.000 1.308 128 G CA -1.562 43.482 45.100 -0.094 0.000 0.964 128 G HN -0.059 nan 8.290 nan 0.000 0.484 129 P HA 0.090 nan 4.420 nan 0.000 0.245 129 P C -0.890 175.945 177.300 -0.775 0.000 1.212 129 P CA 0.565 63.425 63.100 -0.398 0.000 0.774 129 P CB 0.145 31.631 31.700 -0.357 0.000 0.999 130 Y N 1.626 121.884 120.300 -0.070 0.000 2.490 130 Y HA 0.315 4.865 4.550 0.000 0.000 0.346 130 Y C -1.971 173.877 175.900 -0.087 0.000 1.023 130 Y CA -2.608 55.457 58.100 -0.059 0.000 1.142 130 Y CB 0.491 38.930 38.460 -0.035 0.000 1.126 130 Y HN -0.008 nan 8.280 nan 0.000 0.647 131 P HA 0.147 nan 4.420 nan 0.000 0.275 131 P C 0.287 177.592 177.300 0.007 0.000 1.227 131 P CA -0.245 62.726 63.100 -0.216 0.000 0.781 131 P CB 1.080 32.446 31.700 -0.556 0.000 0.906 132 C N 0.400 119.756 119.300 0.094 0.000 2.692 132 C HA 0.462 4.922 4.460 0.000 0.000 0.409 132 C C 1.716 176.836 174.990 0.217 0.000 1.284 132 C CA 0.552 59.672 59.018 0.170 0.000 1.909 132 C CB -1.247 26.605 27.740 0.186 0.000 2.713 132 C HN 1.033 nan 8.230 nan 0.000 0.649 133 G N 1.676 110.559 108.800 0.139 0.000 2.189 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.267 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.267 133 G C -0.055 174.904 174.900 0.099 0.000 0.975 133 G CA 0.671 45.835 45.100 0.107 0.000 0.644 133 G HN 0.895 nan 8.290 nan 0.000 0.537 134 K N 0.726 121.194 120.400 0.112 0.000 2.159 134 K HA 0.412 4.732 4.320 0.000 0.000 0.266 134 K C 0.506 177.150 176.600 0.074 0.000 0.975 134 K CA -0.465 55.873 56.287 0.085 0.000 0.865 134 K CB 1.297 33.841 32.500 0.073 0.000 1.087 134 K HN 0.465 nan 8.250 nan 0.000 0.446 135 Q N 0.907 120.740 119.800 0.055 0.000 2.296 135 Q HA 0.058 4.398 4.340 0.000 0.000 0.262 135 Q C 0.177 176.211 176.000 0.057 0.000 0.981 135 Q CA 0.019 55.854 55.803 0.053 0.000 0.905 135 Q CB 0.517 29.277 28.738 0.037 0.000 1.186 135 Q HN 0.539 nan 8.270 nan 0.000 0.399 136 T N 1.163 115.767 114.554 0.084 0.000 4.508 136 T HA 0.244 4.594 4.350 0.000 0.000 0.232 136 T C 0.422 175.161 174.700 0.065 0.000 1.027 136 T CA -0.227 61.935 62.100 0.103 0.000 0.999 136 T CB -0.552 68.432 68.868 0.194 0.000 1.402 136 T HN 0.333 nan 8.240 nan 0.000 1.003 137 L N 0.000 121.245 121.223 0.037 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.855 54.840 0.026 0.000 0.813 137 L CB 0.000 42.069 42.059 0.017 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502