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 1iqi_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 0.012 0.000 0.988 87 K CA 0.000 56.296 56.287 0.015 0.000 0.838 87 K CB 0.000 32.506 32.500 0.010 0.000 1.064 88 L N 1.720 122.950 121.223 0.012 0.000 2.318 88 L HA -0.093 4.247 4.340 0.000 0.000 0.699 88 L C -0.390 176.489 176.870 0.014 0.000 1.315 88 L CA 0.036 54.881 54.840 0.009 0.000 1.352 88 L CB -1.529 40.534 42.059 0.007 0.000 2.168 88 L HN 0.776 nan 8.230 nan 0.000 0.915 89 c N -0.134 118.477 118.600 0.018 0.000 2.525 89 c HA 0.056 4.626 4.570 0.000 0.000 0.279 89 c C 2.160 176.260 174.090 0.018 0.000 1.437 89 c CA 0.912 57.257 56.329 0.027 0.000 1.704 89 c CB -1.487 41.047 42.510 0.039 0.000 1.672 89 c HN 0.845 nan 8.230 nan 0.000 0.582 90 S N 0.365 116.071 115.700 0.010 0.000 2.439 90 S HA -0.032 4.439 4.470 0.000 0.000 0.224 90 S C 1.617 176.221 174.600 0.006 0.000 1.029 90 S CA 0.212 58.416 58.200 0.006 0.000 0.946 90 S CB -0.165 63.037 63.200 0.002 0.000 0.797 90 S HN 0.510 nan 8.310 nan 0.000 0.504 91 L N 2.583 123.810 121.223 0.007 0.000 1.910 91 L HA 0.056 4.396 4.340 0.000 0.000 0.221 91 L C 0.352 177.225 176.870 0.006 0.000 1.084 91 L CA 2.114 56.957 54.840 0.005 0.000 0.779 91 L CB -0.544 41.518 42.059 0.006 0.000 0.888 91 L HN 0.220 nan 8.230 nan 0.000 0.432 92 D N -1.049 119.355 120.400 0.006 0.000 2.656 92 D HA 0.136 4.776 4.640 0.000 0.000 0.303 92 D C -0.205 176.099 176.300 0.007 0.000 1.199 92 D CA -0.090 53.912 54.000 0.005 0.000 0.797 92 D CB -0.605 40.196 40.800 0.001 0.000 1.170 92 D HN 0.398 nan 8.370 nan 0.000 0.509 93 N N 2.177 120.886 118.700 0.014 0.000 2.708 93 N HA -0.244 4.496 4.740 0.000 0.000 0.251 93 N C 1.137 176.662 175.510 0.025 0.000 1.017 93 N CA 1.626 54.690 53.050 0.023 0.000 0.742 93 N CB -0.966 37.531 38.487 0.018 0.000 0.943 93 N HN 0.664 nan 8.380 nan 0.000 0.539 94 G N 0.310 109.124 108.800 0.023 0.000 2.200 94 G HA2 -0.379 3.581 3.960 0.000 0.000 0.268 94 G HA3 -0.379 3.581 3.960 0.000 0.000 0.268 94 G C 0.487 175.394 174.900 0.013 0.000 0.986 94 G CA 1.231 46.345 45.100 0.023 0.000 0.677 94 G HN 1.282 nan 8.290 nan 0.000 0.532 95 D N -2.685 117.718 120.400 0.006 0.000 3.041 95 D HA -0.202 4.438 4.640 0.000 0.000 0.220 95 D C 0.903 177.197 176.300 -0.010 0.000 1.157 95 D CA 1.340 55.338 54.000 -0.003 0.000 0.876 95 D CB -1.642 39.157 40.800 -0.002 0.000 1.107 95 D HN 0.794 nan 8.370 nan 0.000 0.422 96 c N -0.814 117.781 118.600 -0.009 0.000 2.641 96 c HA 0.367 4.937 4.570 0.000 0.000 0.318 96 c C 1.904 175.963 174.090 -0.052 0.000 1.490 96 c CA -0.281 56.034 56.329 -0.023 0.000 2.260 96 c CB 0.511 43.017 42.510 -0.006 0.000 2.103 96 c HN 0.341 nan 8.230 nan 0.000 0.641 97 D N -1.709 118.636 120.400 -0.092 0.000 2.379 97 D HA 0.101 4.741 4.640 0.000 0.000 0.218 97 D C 1.268 177.450 176.300 -0.198 0.000 1.006 97 D CA 0.827 54.744 54.000 -0.138 0.000 0.893 97 D CB 0.332 41.030 40.800 -0.170 0.000 1.019 97 D HN 0.641 nan 8.370 nan 0.000 0.503 98 Q N -1.073 118.595 119.800 -0.220 0.000 2.942 98 Q HA 0.240 4.580 4.340 0.000 0.000 0.278 98 Q C -0.470 175.466 176.000 -0.106 0.000 1.046 98 Q CA -0.711 54.903 55.803 -0.315 0.000 0.578 98 Q CB 0.286 28.604 28.738 -0.700 0.000 4.423 98 Q HN -0.094 nan 8.270 nan 0.000 0.274 99 F N 1.624 121.544 119.950 -0.051 0.000 2.629 99 F HA 0.093 4.620 4.527 0.000 0.000 0.377 99 F C 0.424 176.232 175.800 0.013 0.000 1.101 99 F CA -0.798 57.197 58.000 -0.008 0.000 1.301 99 F CB 0.120 39.084 39.000 -0.061 0.000 1.062 99 F HN 0.271 nan 8.300 nan 0.000 0.583 100 c N 4.374 123.169 118.600 0.326 0.000 2.482 100 c HA 0.693 5.263 4.570 0.000 0.000 0.317 100 c C -1.038 173.327 174.090 0.459 0.000 1.197 100 c CA -0.419 56.064 56.329 0.258 0.000 1.432 100 c CB 0.151 42.748 42.510 0.145 0.000 2.062 100 c HN 0.761 nan 8.230 nan 0.000 0.471 101 H N 2.520 121.615 119.070 0.042 0.000 2.744 101 H HA 0.316 4.873 4.556 0.000 0.000 0.339 101 H C -0.128 175.209 175.328 0.015 0.000 1.004 101 H CA -0.460 55.602 56.048 0.022 0.000 1.257 101 H CB 1.332 31.105 29.762 0.018 0.000 1.552 101 H HN 0.667 nan 8.280 nan 0.000 0.522 102 E N 2.012 122.243 120.200 0.052 0.000 2.545 102 E HA -0.009 4.342 4.350 0.000 0.000 0.271 102 E C -0.126 176.493 176.600 0.031 0.000 1.508 102 E CA -0.114 56.304 56.400 0.030 0.000 1.774 102 E CB 0.154 29.852 29.700 -0.003 0.000 1.460 102 E HN 0.505 nan 8.360 nan 0.000 0.449 103 E N 2.576 122.818 120.200 0.070 0.000 2.568 103 E HA -0.163 4.187 4.350 0.000 0.000 0.262 103 E C 0.864 177.484 176.600 0.034 0.000 0.961 103 E CA -0.019 56.417 56.400 0.060 0.000 0.945 103 E CB 0.393 30.142 29.700 0.081 0.000 0.924 103 E HN 0.256 nan 8.360 nan 0.000 0.467 104 Q N 3.227 123.040 119.800 0.022 0.000 2.046 104 Q HA -0.404 3.936 4.340 0.000 0.000 0.437 104 Q C 0.537 176.544 176.000 0.012 0.000 0.778 104 Q CA 2.353 58.165 55.803 0.014 0.000 0.836 104 Q CB -1.436 27.311 28.738 0.015 0.000 3.591 104 Q HN 0.889 nan 8.270 nan 0.000 0.849 105 N N 0.690 119.396 118.700 0.012 0.000 2.376 105 N HA 0.038 4.778 4.740 0.000 0.000 0.177 105 N C 0.932 176.450 175.510 0.012 0.000 1.024 105 N CA 0.968 54.024 53.050 0.010 0.000 0.893 105 N CB 0.131 38.622 38.487 0.008 0.000 0.980 105 N HN 0.444 nan 8.380 nan 0.000 0.439 106 S N -0.325 115.385 115.700 0.017 0.000 2.748 106 S HA 0.479 4.949 4.470 0.000 0.000 0.299 106 S C -0.710 173.907 174.600 0.029 0.000 1.119 106 S CA -0.740 57.471 58.200 0.020 0.000 0.997 106 S CB 1.547 64.758 63.200 0.018 0.000 1.223 106 S HN -0.034 nan 8.310 nan 0.000 0.541 107 V N 1.839 121.772 119.914 0.030 0.000 2.539 107 V HA 0.708 4.828 4.120 0.000 0.000 0.292 107 V C -1.202 174.920 176.094 0.047 0.000 1.045 107 V CA -0.161 62.164 62.300 0.042 0.000 0.945 107 V CB 1.369 33.213 31.823 0.034 0.000 0.993 107 V HN 0.614 nan 8.190 nan 0.000 0.464 108 V N 6.304 126.260 119.914 0.070 0.000 2.488 108 V HA 0.361 4.481 4.120 0.000 0.000 0.293 108 V C -0.095 176.029 176.094 0.049 0.000 1.027 108 V CA -0.680 61.652 62.300 0.054 0.000 0.862 108 V CB 1.296 33.153 31.823 0.056 0.000 1.008 108 V HN 1.003 nan 8.190 nan 0.000 0.428 109 c N 3.653 122.268 118.600 0.025 0.000 2.443 109 c HA 0.894 5.464 4.570 0.000 0.000 0.369 109 c C 0.816 174.904 174.090 -0.004 0.000 1.241 109 c CA -0.187 56.151 56.329 0.016 0.000 2.413 109 c CB 0.941 43.452 42.510 0.001 0.000 2.451 109 c HN 1.061 nan 8.230 nan 0.000 0.595 110 S N 0.142 115.847 115.700 0.009 0.000 2.615 110 S HA 0.765 5.236 4.470 0.000 0.000 0.269 110 S C -0.998 173.589 174.600 -0.022 0.000 1.161 110 S CA -0.698 57.521 58.200 0.031 0.000 0.817 110 S CB 0.448 63.680 63.200 0.052 0.000 1.131 110 S HN 0.851 nan 8.310 nan 0.000 0.467 111 c N 0.807 119.383 118.600 -0.040 0.000 2.967 111 c HA 1.025 5.596 4.570 0.000 0.000 0.372 111 c C 1.224 175.212 174.090 -0.171 0.000 1.455 111 c CA -0.236 55.897 56.329 -0.326 0.000 1.638 111 c CB 0.770 43.163 42.510 -0.194 0.000 2.096 111 c HN 1.267 nan 8.230 nan 0.000 0.466 112 A N 0.253 122.917 122.820 -0.260 0.000 2.250 112 A HA 0.703 5.023 4.320 0.000 0.000 0.283 112 A C -0.253 177.493 177.584 0.271 0.000 1.206 112 A CA -0.278 51.852 52.037 0.155 0.000 0.840 112 A CB 0.049 19.114 19.000 0.108 0.000 1.220 112 A HN 0.841 nan 8.150 nan 0.000 0.505 113 R N -0.652 119.986 120.500 0.230 0.000 2.347 113 R HA 0.479 4.820 4.340 0.000 0.000 0.304 113 R C 0.951 177.297 176.300 0.077 0.000 1.072 113 R CA 0.964 57.148 56.100 0.141 0.000 0.980 113 R CB 0.183 30.543 30.300 0.100 0.000 0.986 113 R HN 1.546 nan 8.270 nan 0.000 0.448 114 G N 0.537 109.338 108.800 0.002 0.000 2.255 114 G HA2 -0.236 3.725 3.960 0.000 0.000 0.196 114 G HA3 -0.236 3.725 3.960 0.000 0.000 0.196 114 G C -0.503 174.211 174.900 -0.309 0.000 0.998 114 G CA -0.590 44.410 45.100 -0.167 0.000 0.656 114 G HN 0.456 nan 8.290 nan 0.000 0.490 115 Y N 0.981 121.270 120.300 -0.019 0.000 2.631 115 Y HA 0.712 5.262 4.550 0.000 0.000 0.328 115 Y C 0.792 176.677 175.900 -0.025 0.000 1.118 115 Y CA 0.141 58.220 58.100 -0.036 0.000 1.206 115 Y CB 2.135 40.553 38.460 -0.069 0.000 1.337 115 Y HN 0.320 nan 8.280 nan 0.000 0.515 116 T N -0.671 113.979 114.554 0.161 0.000 2.956 116 T HA 0.445 4.796 4.350 0.000 0.000 0.312 116 T C -1.597 173.140 174.700 0.061 0.000 1.151 116 T CA -0.831 61.317 62.100 0.079 0.000 1.024 116 T CB 1.348 70.242 68.868 0.043 0.000 1.140 116 T HN 0.409 nan 8.240 nan 0.000 0.473 117 L N 2.976 124.218 121.223 0.032 0.000 2.367 117 L HA 0.695 5.035 4.340 0.000 0.000 0.275 117 L C 0.861 177.737 176.870 0.010 0.000 1.129 117 L CA 0.071 54.918 54.840 0.011 0.000 0.839 117 L CB 0.111 42.171 42.059 0.002 0.000 1.133 117 L HN 1.088 nan 8.230 nan 0.000 0.453 118 A N 3.400 126.222 122.820 0.004 0.000 2.409 118 A HA 0.111 4.431 4.320 0.000 0.000 0.246 118 A C 0.981 178.566 177.584 0.001 0.000 1.099 118 A CA 0.038 52.077 52.037 0.003 0.000 0.789 118 A CB -0.018 18.981 19.000 -0.001 0.000 1.053 118 A HN 0.843 nan 8.150 nan 0.000 0.503 119 D N 0.188 120.589 120.400 0.001 0.000 2.265 119 D HA -0.151 4.489 4.640 0.000 0.000 0.208 119 D C 1.061 177.361 176.300 0.000 0.000 0.977 119 D CA 1.778 55.779 54.000 0.001 0.000 0.871 119 D CB -0.219 40.581 40.800 0.001 0.000 0.925 119 D HN 0.712 nan 8.370 nan 0.000 0.485 120 N N -0.461 118.237 118.700 -0.002 0.000 2.322 120 N HA 0.085 4.825 4.740 0.000 0.000 0.194 120 N C 1.283 176.791 175.510 -0.003 0.000 1.126 120 N CA 0.618 53.666 53.050 -0.003 0.000 0.845 120 N CB -0.095 38.389 38.487 -0.005 0.000 0.976 120 N HN 0.045 nan 8.380 nan 0.000 0.475 121 G N 0.056 108.854 108.800 -0.003 0.000 2.233 121 G HA2 -0.364 3.596 3.960 0.000 0.000 0.270 121 G HA3 -0.364 3.596 3.960 0.000 0.000 0.270 121 G C 0.676 175.571 174.900 -0.007 0.000 1.011 121 G CA 1.178 46.276 45.100 -0.003 0.000 0.762 121 G HN 0.554 nan 8.290 nan 0.000 0.511 122 K N -1.080 119.312 120.400 -0.013 0.000 2.567 122 K HA 0.492 4.813 4.320 0.000 0.000 0.199 122 K C 1.305 177.881 176.600 -0.039 0.000 1.412 122 K CA 0.367 56.641 56.287 -0.021 0.000 1.020 122 K CB 0.578 33.069 32.500 -0.016 0.000 1.487 122 K HN 0.506 nan 8.250 nan 0.000 0.531 123 A N 1.309 124.108 122.820 -0.034 0.000 2.340 123 A HA 0.407 4.727 4.320 0.000 0.000 0.268 123 A C -0.303 177.251 177.584 -0.050 0.000 1.100 123 A CA -0.264 51.746 52.037 -0.045 0.000 0.803 123 A CB 0.330 19.313 19.000 -0.027 0.000 1.043 123 A HN 0.372 nan 8.150 nan 0.000 0.488 124 c N 2.120 120.672 118.600 -0.080 0.000 2.322 124 c HA 0.622 5.193 4.570 0.000 0.000 0.324 124 c C -0.000 174.127 174.090 0.063 0.000 1.284 124 c CA -0.332 55.957 56.329 -0.066 0.000 1.606 124 c CB -0.776 41.551 42.510 -0.304 0.000 2.251 124 c HN 0.657 nan 8.230 nan 0.000 0.502 125 I N 4.741 125.400 120.570 0.149 0.000 2.493 125 I HA 0.417 4.587 4.170 0.000 0.000 0.298 125 I C -2.295 173.928 176.117 0.176 0.000 0.998 125 I CA -2.009 59.380 61.300 0.149 0.000 1.137 125 I CB 1.428 39.463 38.000 0.057 0.000 1.310 125 I HN 0.299 nan 8.210 nan 0.000 0.445 126 P HA 0.148 nan 4.420 nan 0.000 0.273 126 P C 0.354 177.580 177.300 -0.123 0.000 1.250 126 P CA -0.154 62.839 63.100 -0.178 0.000 0.793 126 P CB 0.628 32.224 31.700 -0.174 0.000 1.011 127 T N -3.986 110.469 114.554 -0.165 0.000 2.969 127 T HA 0.390 4.740 4.350 0.000 0.000 0.258 127 T C 0.641 175.289 174.700 -0.086 0.000 0.962 127 T CA -0.014 62.029 62.100 -0.094 0.000 0.903 127 T CB -0.276 68.547 68.868 -0.074 0.000 1.177 127 T HN 0.464 nan 8.240 nan 0.000 0.511 128 G N 1.230 109.961 108.800 -0.116 0.000 2.630 128 G HA2 0.602 4.562 3.960 0.000 0.000 0.296 128 G HA3 0.602 4.562 3.960 0.000 0.000 0.296 128 G C -2.322 172.513 174.900 -0.109 0.000 1.285 128 G CA -1.676 43.378 45.100 -0.077 0.000 0.958 128 G HN -0.133 nan 8.290 nan 0.000 0.479 129 P HA 0.053 nan 4.420 nan 0.000 0.226 129 P C -0.627 176.337 177.300 -0.560 0.000 1.153 129 P CA 0.923 63.880 63.100 -0.238 0.000 0.777 129 P CB 0.078 31.720 31.700 -0.097 0.000 0.794 130 Y N -0.487 119.774 120.300 -0.064 0.000 2.662 130 Y HA 0.336 4.886 4.550 0.000 0.000 0.358 130 Y C -2.211 173.636 175.900 -0.088 0.000 1.041 130 Y CA -2.448 55.617 58.100 -0.058 0.000 1.184 130 Y CB 0.292 38.730 38.460 -0.037 0.000 1.114 130 Y HN -0.074 nan 8.280 nan 0.000 0.650 131 P HA 0.209 nan 4.420 nan 0.000 0.279 131 P C -0.288 176.993 177.300 -0.032 0.000 1.239 131 P CA -0.593 62.386 63.100 -0.202 0.000 0.789 131 P CB 0.548 32.015 31.700 -0.388 0.000 0.933 132 C N 0.889 120.192 119.300 0.006 0.000 2.702 132 C HA 0.513 4.974 4.460 0.000 0.000 0.411 132 C C 1.721 176.809 174.990 0.163 0.000 1.286 132 C CA 0.538 59.617 59.018 0.102 0.000 1.979 132 C CB -0.939 26.874 27.740 0.121 0.000 2.728 132 C HN 1.039 nan 8.230 nan 0.000 0.652 133 G N 1.655 110.524 108.800 0.115 0.000 2.245 133 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 133 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 133 G C 0.044 174.993 174.900 0.082 0.000 0.985 133 G CA 0.626 45.783 45.100 0.095 0.000 0.625 133 G HN 0.864 nan 8.290 nan 0.000 0.536 134 K N 1.324 121.780 120.400 0.093 0.000 2.201 134 K HA 0.389 4.709 4.320 0.000 0.000 0.278 134 K C 0.659 177.291 176.600 0.054 0.000 1.027 134 K CA -0.319 56.007 56.287 0.064 0.000 0.909 134 K CB 1.089 33.620 32.500 0.053 0.000 1.062 134 K HN 0.543 nan 8.250 nan 0.000 0.465 135 Q N 1.074 120.898 119.800 0.040 0.000 2.313 135 Q HA 0.058 4.398 4.340 0.000 0.000 0.266 135 Q C -0.009 176.019 176.000 0.046 0.000 0.989 135 Q CA 0.028 55.857 55.803 0.043 0.000 0.890 135 Q CB 0.363 29.119 28.738 0.030 0.000 1.200 135 Q HN 0.507 nan 8.270 nan 0.000 0.396 136 T N 1.393 115.994 114.554 0.078 0.000 2.751 136 T HA 0.391 4.742 4.350 0.000 0.000 0.290 136 T C 0.193 174.931 174.700 0.062 0.000 0.919 136 T CA -0.640 61.521 62.100 0.102 0.000 1.136 136 T CB -0.274 68.721 68.868 0.211 0.000 0.875 136 T HN 0.505 nan 8.240 nan 0.000 0.532 137 L N 0.000 121.241 121.223 0.030 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.853 54.840 0.022 0.000 0.813 137 L CB 0.000 42.064 42.059 0.008 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502