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 1iqh_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 0.000 176.606 176.600 0.009 0.000 0.988 87 K CA 0.000 56.294 56.287 0.012 0.000 0.838 87 K CB 0.000 32.508 32.500 0.013 0.000 1.064 88 L N 1.449 122.679 121.223 0.012 0.000 2.827 88 L HA -0.130 4.210 4.340 0.000 0.000 0.637 88 L C -0.422 176.452 176.870 0.006 0.000 1.007 88 L CA 0.275 55.121 54.840 0.009 0.000 1.336 88 L CB -0.993 41.069 42.059 0.006 0.000 1.826 88 L HN 0.740 nan 8.230 nan 0.000 0.871 89 c N 2.577 121.182 118.600 0.007 0.000 2.536 89 c HA 0.098 4.669 4.570 0.000 0.000 0.285 89 c C 2.062 176.149 174.090 -0.004 0.000 1.371 89 c CA 0.688 57.016 56.329 -0.002 0.000 1.675 89 c CB -1.821 40.685 42.510 -0.006 0.000 1.689 89 c HN 0.912 nan 8.230 nan 0.000 0.589 90 S N 0.109 115.808 115.700 -0.000 0.000 2.441 90 S HA -0.001 4.469 4.470 0.000 0.000 0.224 90 S C 1.911 176.508 174.600 -0.004 0.000 1.043 90 S CA 0.166 58.365 58.200 -0.001 0.000 0.948 90 S CB -0.180 63.022 63.200 0.002 0.000 0.810 90 S HN 0.478 nan 8.310 nan 0.000 0.504 91 L N 2.068 123.289 121.223 -0.003 0.000 1.976 91 L HA -0.121 4.219 4.340 0.000 0.000 0.223 91 L C 0.437 177.303 176.870 -0.007 0.000 1.081 91 L CA 2.215 57.052 54.840 -0.004 0.000 0.784 91 L CB -0.687 41.370 42.059 -0.004 0.000 0.896 91 L HN 0.387 nan 8.230 nan 0.000 0.438 92 D N -2.246 118.148 120.400 -0.010 0.000 2.934 92 D HA 0.095 4.735 4.640 0.000 0.000 0.249 92 D C 0.266 176.554 176.300 -0.020 0.000 1.293 92 D CA -0.005 53.986 54.000 -0.015 0.000 0.812 92 D CB -0.338 40.453 40.800 -0.014 0.000 1.439 92 D HN 0.254 nan 8.370 nan 0.000 0.555 93 N N 2.375 121.062 118.700 -0.020 0.000 2.661 93 N HA -0.251 4.490 4.740 0.000 0.000 0.249 93 N C 1.168 176.660 175.510 -0.029 0.000 1.142 93 N CA 2.196 55.230 53.050 -0.028 0.000 0.727 93 N CB -0.871 37.593 38.487 -0.039 0.000 1.099 93 N HN 0.863 nan 8.380 nan 0.000 0.558 94 G N -0.354 108.435 108.800 -0.019 0.000 2.166 94 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 94 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 94 G C 0.416 175.306 174.900 -0.018 0.000 0.986 94 G CA 0.960 46.051 45.100 -0.015 0.000 0.683 94 G HN 1.077 nan 8.290 nan 0.000 0.527 95 D N -2.641 117.745 120.400 -0.024 0.000 3.091 95 D HA -0.185 4.455 4.640 0.000 0.000 0.216 95 D C 0.663 176.942 176.300 -0.035 0.000 1.129 95 D CA 1.231 55.215 54.000 -0.026 0.000 0.913 95 D CB -1.663 39.127 40.800 -0.017 0.000 1.101 95 D HN 0.832 nan 8.370 nan 0.000 0.426 96 c N -0.175 118.397 118.600 -0.047 0.000 2.382 96 c HA 0.453 5.023 4.570 0.000 0.000 0.363 96 c C 1.617 175.650 174.090 -0.094 0.000 1.213 96 c CA -0.733 55.556 56.329 -0.067 0.000 2.363 96 c CB 1.256 43.722 42.510 -0.073 0.000 2.397 96 c HN 0.216 nan 8.230 nan 0.000 0.573 97 D N -0.523 119.801 120.400 -0.126 0.000 2.348 97 D HA 0.070 4.710 4.640 0.000 0.000 0.211 97 D C 1.037 177.191 176.300 -0.244 0.000 0.998 97 D CA 0.905 54.808 54.000 -0.161 0.000 0.873 97 D CB 0.394 41.093 40.800 -0.168 0.000 0.925 97 D HN 0.647 nan 8.370 nan 0.000 0.524 98 Q N -1.389 118.244 119.800 -0.278 0.000 2.555 98 Q HA 0.235 4.575 4.340 0.000 0.000 0.409 98 Q C -0.678 175.147 176.000 -0.292 0.000 0.669 98 Q CA -0.784 54.760 55.803 -0.432 0.000 0.911 98 Q CB 0.652 28.915 28.738 -0.792 0.000 1.845 98 Q HN -0.104 nan 8.270 nan 0.000 0.292 99 F N 1.066 120.929 119.950 -0.144 0.000 2.628 99 F HA 0.181 4.709 4.527 0.000 0.000 0.362 99 F C 0.438 176.082 175.800 -0.261 0.000 1.148 99 F CA -0.589 57.289 58.000 -0.203 0.000 1.352 99 F CB 0.203 39.098 39.000 -0.175 0.000 1.081 99 F HN 0.266 nan 8.300 nan 0.000 0.605 100 c N 3.328 121.809 118.600 -0.200 0.000 2.888 100 c HA 0.710 5.280 4.570 0.000 0.000 0.308 100 c C -1.045 172.764 174.090 -0.468 0.000 1.213 100 c CA -0.320 55.873 56.329 -0.228 0.000 1.461 100 c CB 1.139 43.590 42.510 -0.098 0.000 1.934 100 c HN 0.834 nan 8.230 nan 0.000 0.474 101 H N 1.603 120.698 119.070 0.042 0.000 3.016 101 H HA 0.347 4.903 4.556 0.000 0.000 0.362 101 H C -0.982 174.356 175.328 0.017 0.000 1.233 101 H CA -0.491 55.571 56.048 0.024 0.000 1.124 101 H CB 1.660 31.433 29.762 0.019 0.000 1.850 101 H HN 0.670 nan 8.280 nan 0.000 0.549 102 E N 1.036 121.327 120.200 0.151 0.000 2.947 102 E HA 0.052 4.402 4.350 0.000 0.000 0.229 102 E C -0.292 176.343 176.600 0.058 0.000 1.158 102 E CA -0.228 56.219 56.400 0.079 0.000 1.441 102 E CB 0.653 30.385 29.700 0.054 0.000 1.414 102 E HN 0.407 nan 8.360 nan 0.000 0.432 103 E N 2.913 123.151 120.200 0.063 0.000 3.298 103 E HA -0.278 4.072 4.350 0.000 0.000 0.224 103 E C 0.741 177.353 176.600 0.021 0.000 1.033 103 E CA 0.727 57.145 56.400 0.031 0.000 0.929 103 E CB -0.160 29.558 29.700 0.031 0.000 0.920 103 E HN 0.502 nan 8.360 nan 0.000 0.564 104 Q N 2.229 122.037 119.800 0.013 0.000 1.850 104 Q HA -0.459 3.881 4.340 0.000 0.000 0.202 104 Q C 0.815 176.822 176.000 0.012 0.000 2.865 104 Q CA 2.541 58.350 55.803 0.009 0.000 0.321 104 Q CB -1.363 27.378 28.738 0.005 0.000 0.466 104 Q HN 0.705 nan 8.270 nan 0.000 0.440 105 N N 1.620 120.328 118.700 0.013 0.000 2.319 105 N HA 0.044 4.784 4.740 0.000 0.000 0.189 105 N C 1.230 176.749 175.510 0.015 0.000 1.042 105 N CA 1.311 54.368 53.050 0.012 0.000 0.879 105 N CB -0.375 38.118 38.487 0.010 0.000 1.052 105 N HN 0.680 nan 8.380 nan 0.000 0.446 106 S N 0.653 116.364 115.700 0.018 0.000 2.561 106 S HA 0.639 5.110 4.470 0.000 0.000 0.282 106 S C 0.348 174.965 174.600 0.029 0.000 1.123 106 S CA -0.399 57.813 58.200 0.020 0.000 1.011 106 S CB 0.698 63.908 63.200 0.017 0.000 1.244 106 S HN 0.352 nan 8.310 nan 0.000 0.503 107 V N -1.570 118.362 119.914 0.029 0.000 2.769 107 V HA 0.914 5.034 4.120 0.000 0.000 0.312 107 V C -0.900 175.221 176.094 0.046 0.000 1.058 107 V CA -0.755 61.569 62.300 0.040 0.000 0.952 107 V CB 1.349 33.188 31.823 0.025 0.000 1.019 107 V HN 0.729 nan 8.190 nan 0.000 0.445 108 V N 3.012 122.969 119.914 0.072 0.000 2.588 108 V HA 0.506 4.626 4.120 0.000 0.000 0.304 108 V C -0.045 176.096 176.094 0.079 0.000 1.042 108 V CA -0.303 62.045 62.300 0.080 0.000 0.877 108 V CB 1.647 33.535 31.823 0.109 0.000 0.996 108 V HN 1.216 nan 8.190 nan 0.000 0.425 109 c N 3.306 121.939 118.600 0.055 0.000 2.358 109 c HA 0.943 5.514 4.570 0.000 0.000 0.354 109 c C 0.566 174.703 174.090 0.077 0.000 1.183 109 c CA -0.335 56.016 56.329 0.036 0.000 2.150 109 c CB 1.204 43.713 42.510 -0.001 0.000 2.361 109 c HN 1.063 nan 8.230 nan 0.000 0.535 110 S N 0.142 115.896 115.700 0.090 0.000 2.615 110 S HA 0.812 5.282 4.470 0.000 0.000 0.269 110 S C -1.054 173.594 174.600 0.080 0.000 1.161 110 S CA -0.616 57.677 58.200 0.155 0.000 0.817 110 S CB 0.615 63.984 63.200 0.283 0.000 1.131 110 S HN 0.857 nan 8.310 nan 0.000 0.467 111 c N 0.795 119.450 118.600 0.091 0.000 2.973 111 c HA 1.003 5.573 4.570 0.000 0.000 0.329 111 c C 1.182 175.336 174.090 0.106 0.000 1.327 111 c CA -0.293 55.917 56.329 -0.200 0.000 1.632 111 c CB 0.858 43.251 42.510 -0.195 0.000 2.098 111 c HN 1.287 nan 8.230 nan 0.000 0.469 112 A N 0.646 123.402 122.820 -0.107 0.000 2.292 112 A HA 0.595 4.915 4.320 0.000 0.000 0.265 112 A C 0.363 178.143 177.584 0.327 0.000 1.133 112 A CA 0.057 52.265 52.037 0.286 0.000 0.807 112 A CB 0.024 19.112 19.000 0.146 0.000 1.102 112 A HN 0.868 nan 8.150 nan 0.000 0.502 113 R N -1.188 119.481 120.500 0.282 0.000 2.893 113 R HA 0.389 4.729 4.340 0.000 0.000 0.279 113 R C 1.564 177.994 176.300 0.216 0.000 1.076 113 R CA 1.349 57.572 56.100 0.205 0.000 1.203 113 R CB -0.387 29.997 30.300 0.140 0.000 1.137 113 R HN 1.646 nan 8.270 nan 0.000 0.541 114 G N -1.329 107.528 108.800 0.095 0.000 2.200 114 G HA2 -0.323 3.638 3.960 0.000 0.000 0.268 114 G HA3 -0.323 3.638 3.960 0.000 0.000 0.268 114 G C -0.422 174.379 174.900 -0.165 0.000 0.986 114 G CA 0.948 46.027 45.100 -0.036 0.000 0.677 114 G HN 0.415 nan 8.290 nan 0.000 0.532 115 Y N -0.424 119.889 120.300 0.021 0.000 2.686 115 Y HA 0.700 5.250 4.550 0.000 0.000 0.330 115 Y C 0.678 176.585 175.900 0.013 0.000 1.082 115 Y CA -0.054 58.049 58.100 0.005 0.000 1.158 115 Y CB 2.219 40.669 38.460 -0.017 0.000 1.333 115 Y HN 0.412 nan 8.280 nan 0.000 0.519 116 T N -0.521 114.162 114.554 0.215 0.000 3.041 116 T HA 0.394 4.744 4.350 0.000 0.000 0.321 116 T C -1.616 173.143 174.700 0.097 0.000 1.184 116 T CA -0.796 61.374 62.100 0.118 0.000 1.050 116 T CB 1.144 70.054 68.868 0.071 0.000 1.159 116 T HN 0.404 nan 8.240 nan 0.000 0.469 117 L N 3.227 124.492 121.223 0.069 0.000 2.455 117 L HA 0.622 4.962 4.340 0.000 0.000 0.272 117 L C 1.041 177.933 176.870 0.035 0.000 1.174 117 L CA 0.413 55.279 54.840 0.043 0.000 0.869 117 L CB -0.193 41.890 42.059 0.040 0.000 1.130 117 L HN 1.090 nan 8.230 nan 0.000 0.474 118 A N 3.693 126.529 122.820 0.025 0.000 2.307 118 A HA 0.090 4.410 4.320 0.000 0.000 0.271 118 A C 0.951 178.545 177.584 0.016 0.000 1.188 118 A CA 0.423 52.472 52.037 0.020 0.000 0.810 118 A CB -0.093 18.915 19.000 0.013 0.000 1.123 118 A HN 0.860 nan 8.150 nan 0.000 0.509 119 D N -0.609 119.799 120.400 0.013 0.000 2.269 119 D HA -0.089 4.551 4.640 0.000 0.000 0.208 119 D C 1.058 177.364 176.300 0.009 0.000 0.963 119 D CA 1.490 55.497 54.000 0.011 0.000 0.864 119 D CB -0.227 40.578 40.800 0.009 0.000 0.936 119 D HN 0.692 nan 8.370 nan 0.000 0.505 120 N N -0.168 118.536 118.700 0.006 0.000 2.434 120 N HA 0.061 4.801 4.740 0.000 0.000 0.196 120 N C 1.415 176.928 175.510 0.005 0.000 1.183 120 N CA 0.591 53.643 53.050 0.004 0.000 0.849 120 N CB -0.186 38.301 38.487 -0.000 0.000 0.992 120 N HN 0.076 nan 8.380 nan 0.000 0.460 121 G N -0.088 108.718 108.800 0.009 0.000 2.219 121 G HA2 -0.410 3.550 3.960 0.000 0.000 0.271 121 G HA3 -0.410 3.550 3.960 0.000 0.000 0.271 121 G C 0.933 175.836 174.900 0.005 0.000 0.991 121 G CA 1.299 46.406 45.100 0.012 0.000 0.685 121 G HN 0.558 nan 8.290 nan 0.000 0.531 122 K N -0.540 119.857 120.400 -0.005 0.000 2.367 122 K HA 0.550 4.870 4.320 0.000 0.000 0.198 122 K C 1.683 178.261 176.600 -0.037 0.000 1.132 122 K CA 0.504 56.779 56.287 -0.019 0.000 0.941 122 K CB 0.489 32.979 32.500 -0.018 0.000 1.052 122 K HN 0.436 nan 8.250 nan 0.000 0.507 123 A N 0.867 123.670 122.820 -0.029 0.000 2.249 123 A HA 0.453 4.773 4.320 0.000 0.000 0.281 123 A C -0.447 177.111 177.584 -0.044 0.000 1.127 123 A CA -0.327 51.686 52.037 -0.040 0.000 0.833 123 A CB 0.537 19.525 19.000 -0.021 0.000 1.140 123 A HN 0.335 nan 8.150 nan 0.000 0.502 124 c N -0.100 118.470 118.600 -0.049 0.000 2.431 124 c HA 0.617 5.187 4.570 0.000 0.000 0.321 124 c C -0.444 173.731 174.090 0.142 0.000 1.202 124 c CA -0.296 56.020 56.329 -0.022 0.000 1.398 124 c CB -0.249 42.096 42.510 -0.276 0.000 2.047 124 c HN 0.607 nan 8.230 nan 0.000 0.465 125 I N 4.490 125.193 120.570 0.221 0.000 2.406 125 I HA 0.348 4.519 4.170 0.000 0.000 0.290 125 I C -2.397 173.804 176.117 0.140 0.000 0.999 125 I CA -1.990 59.416 61.300 0.177 0.000 1.124 125 I CB 1.995 40.038 38.000 0.072 0.000 1.289 125 I HN 0.307 nan 8.210 nan 0.000 0.441 126 P HA 0.042 nan 4.420 nan 0.000 0.267 126 P C 0.586 177.768 177.300 -0.195 0.000 1.205 126 P CA -0.089 62.794 63.100 -0.362 0.000 0.765 126 P CB 0.539 32.060 31.700 -0.298 0.000 0.828 127 T N 0.119 114.550 114.554 -0.205 0.000 3.122 127 T HA 0.426 4.776 4.350 0.000 0.000 0.250 127 T C 0.684 175.325 174.700 -0.098 0.000 1.067 127 T CA -0.125 61.913 62.100 -0.104 0.000 0.966 127 T CB -0.370 68.460 68.868 -0.064 0.000 1.002 127 T HN 0.430 nan 8.240 nan 0.000 0.542 128 G N 1.348 110.068 108.800 -0.134 0.000 2.687 128 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 128 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 128 G C -2.214 172.614 174.900 -0.119 0.000 1.420 128 G CA -1.043 44.001 45.100 -0.094 0.000 0.796 128 G HN -0.070 nan 8.290 nan 0.000 0.485 129 P HA 0.112 nan 4.420 nan 0.000 0.230 129 P C -0.618 176.440 177.300 -0.403 0.000 1.168 129 P CA 0.751 63.731 63.100 -0.199 0.000 0.793 129 P CB 0.451 32.086 31.700 -0.109 0.000 0.851 130 Y N 2.001 122.265 120.300 -0.060 0.000 2.658 130 Y HA 0.334 4.885 4.550 0.000 0.000 0.362 130 Y C -1.929 173.930 175.900 -0.068 0.000 1.017 130 Y CA -2.400 55.671 58.100 -0.048 0.000 1.134 130 Y CB 0.514 38.956 38.460 -0.029 0.000 1.144 130 Y HN 0.011 nan 8.280 nan 0.000 0.655 131 P HA 0.184 nan 4.420 nan 0.000 0.279 131 P C 0.100 177.416 177.300 0.026 0.000 1.239 131 P CA -0.319 62.703 63.100 -0.130 0.000 0.789 131 P CB 1.072 32.551 31.700 -0.368 0.000 0.933 132 C N 0.277 119.627 119.300 0.083 0.000 2.679 132 C HA 0.556 5.016 4.460 0.000 0.000 0.417 132 C C 1.681 176.788 174.990 0.195 0.000 1.302 132 C CA 0.704 59.812 59.018 0.150 0.000 1.973 132 C CB -0.834 27.002 27.740 0.160 0.000 2.715 132 C HN 1.032 nan 8.230 nan 0.000 0.628 133 G N 2.066 110.941 108.800 0.126 0.000 2.320 133 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 133 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 133 G C 0.044 174.992 174.900 0.081 0.000 1.033 133 G CA 0.483 45.639 45.100 0.094 0.000 0.620 133 G HN 0.860 nan 8.290 nan 0.000 0.517 134 K N 1.614 122.074 120.400 0.099 0.000 2.205 134 K HA 0.400 4.721 4.320 0.000 0.000 0.279 134 K C 0.549 177.190 176.600 0.067 0.000 1.027 134 K CA -0.254 56.076 56.287 0.072 0.000 0.932 134 K CB 0.979 33.516 32.500 0.062 0.000 1.032 134 K HN 0.580 nan 8.250 nan 0.000 0.466 135 Q N 1.418 121.248 119.800 0.050 0.000 2.293 135 Q HA 0.064 4.404 4.340 0.000 0.000 0.263 135 Q C 0.107 176.143 176.000 0.060 0.000 1.002 135 Q CA -0.156 55.678 55.803 0.052 0.000 0.910 135 Q CB 0.325 29.084 28.738 0.035 0.000 1.185 135 Q HN 0.578 nan 8.270 nan 0.000 0.401 136 T N 1.046 115.659 114.554 0.097 0.000 2.946 136 T HA 0.321 4.671 4.350 0.000 0.000 0.311 136 T C 0.059 174.802 174.700 0.072 0.000 1.063 136 T CA -0.072 62.106 62.100 0.130 0.000 1.139 136 T CB 0.384 69.372 68.868 0.201 0.000 0.994 136 T HN 0.479 nan 8.240 nan 0.000 0.547 137 L N 0.000 121.252 121.223 0.049 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 42.065 42.059 0.010 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502