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 1fax_1_L DATA FIRST_RESID 85 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ ASVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLER 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.703 174.700 0.005 0.000 1.109 85 T CA 0.000 62.102 62.100 0.004 0.000 1.349 85 T CB 0.000 68.870 68.868 0.004 0.000 0.612 86 R N 1.719 122.223 120.500 0.006 0.000 2.644 86 R HA 0.524 nan 4.340 nan 0.000 0.257 86 R C -2.723 173.582 176.300 0.008 0.000 1.082 86 R CA -0.602 55.502 56.100 0.007 0.000 0.927 86 R CB 2.674 32.978 30.300 0.007 0.000 1.258 86 R HN 0.575 8.849 8.270 0.006 0.000 0.459 87 K N 3.407 123.812 120.400 0.009 0.000 3.417 87 K HA 0.138 nan 4.320 nan 0.000 0.375 87 K C -2.404 174.203 176.600 0.013 0.000 1.013 87 K CA -0.332 55.962 56.287 0.012 0.000 0.769 87 K CB 1.009 33.515 32.500 0.010 0.000 1.443 87 K HN 0.075 8.330 8.250 0.009 0.000 0.474 88 L N -2.223 119.010 121.223 0.015 0.000 2.648 88 L HA -0.305 nan 4.340 nan 0.000 0.643 88 L C 0.187 177.068 176.870 0.018 0.000 1.007 88 L CA 0.062 54.911 54.840 0.016 0.000 1.346 88 L CB -0.873 41.193 42.059 0.011 0.000 1.929 88 L HN 0.382 8.622 8.230 0.017 0.000 0.915 89 c N 1.318 119.933 118.600 0.025 0.000 2.466 89 c HA -0.315 nan 4.570 nan 0.000 0.283 89 c C 1.445 175.547 174.090 0.020 0.000 1.472 89 c CA 1.830 58.175 56.329 0.027 0.000 1.765 89 c CB -1.211 41.326 42.510 0.044 0.000 1.724 89 c HN 0.346 8.879 8.230 0.029 -0.286 0.560 90 S N 1.478 117.188 115.700 0.017 0.000 2.343 90 S HA -0.322 nan 4.470 nan 0.000 0.212 90 S C 1.636 176.241 174.600 0.009 0.000 1.033 90 S CA 2.708 60.915 58.200 0.013 0.000 1.004 90 S CB -0.617 62.590 63.200 0.012 0.000 0.977 90 S HN -0.232 8.043 8.310 0.018 0.046 0.427 91 L N 0.615 121.843 121.223 0.007 0.000 2.318 91 L HA -0.433 nan 4.340 nan 0.000 0.240 91 L C 0.582 177.454 176.870 0.003 0.000 1.135 91 L CA 2.399 57.242 54.840 0.005 0.000 0.850 91 L CB -0.099 41.962 42.059 0.005 0.000 0.970 91 L HN -0.103 8.133 8.230 0.009 0.000 0.442 92 D N -5.499 114.902 120.400 0.002 0.000 3.602 92 D HA 0.097 nan 4.640 nan 0.000 0.275 92 D C -1.268 175.029 176.300 -0.004 0.000 1.348 92 D CA 0.044 54.044 54.000 -0.001 0.000 0.768 92 D CB 0.175 40.974 40.800 -0.003 0.000 1.373 92 D HN -0.336 8.034 8.370 0.003 0.002 0.683 93 N N 1.405 120.105 118.700 -0.000 0.000 2.693 93 N HA -0.474 nan 4.740 nan 0.000 0.249 93 N C 0.289 175.797 175.510 -0.004 0.000 1.119 93 N CA 1.339 54.389 53.050 -0.001 0.000 0.717 93 N CB 0.025 38.507 38.487 -0.009 0.000 1.071 93 N HN 0.653 9.035 8.380 0.003 0.000 0.555 94 G N -3.095 105.705 108.800 0.000 0.000 2.233 94 G HA2 -0.444 nan 3.960 nan 0.000 0.270 94 G HA3 -0.444 nan 3.960 nan 0.000 0.270 94 G C -0.755 174.141 174.900 -0.007 0.000 1.011 94 G CA 0.805 45.906 45.100 0.000 0.000 0.762 94 G HN 0.544 8.800 8.290 0.002 0.036 0.511 95 D N -4.908 115.484 120.400 -0.012 0.000 3.012 95 D HA -0.459 nan 4.640 nan 0.000 0.222 95 D C -0.056 176.227 176.300 -0.029 0.000 1.167 95 D CA 1.381 55.370 54.000 -0.018 0.000 0.854 95 D CB -1.260 39.532 40.800 -0.013 0.000 1.107 95 D HN 0.052 8.264 8.370 -0.011 0.152 0.421 96 c N -1.648 116.932 118.600 -0.035 0.000 2.644 96 c HA -0.150 nan 4.570 nan 0.000 0.417 96 c C 1.473 175.515 174.090 -0.080 0.000 1.304 96 c CA 0.656 56.951 56.329 -0.057 0.000 2.035 96 c CB 0.602 43.077 42.510 -0.059 0.000 2.673 96 c HN -0.334 7.728 8.230 -0.027 0.152 0.602 97 D N 3.000 123.334 120.400 -0.110 0.000 2.144 97 D HA -0.168 nan 4.640 nan 0.000 0.200 97 D C -0.118 176.063 176.300 -0.199 0.000 0.978 97 D CA 2.765 56.681 54.000 -0.139 0.000 0.833 97 D CB 0.492 41.196 40.800 -0.159 0.000 0.961 97 D HN 0.417 8.726 8.370 -0.101 0.000 0.470 98 Q N -3.712 115.931 119.800 -0.262 0.000 2.623 98 Q HA 0.192 nan 4.340 nan 0.000 0.204 98 Q C -0.209 175.653 176.000 -0.229 0.000 0.942 98 Q CA -0.639 54.942 55.803 -0.370 0.000 0.459 98 Q CB 2.679 30.983 28.738 -0.724 0.000 4.000 98 Q HN -0.407 7.698 8.270 -0.230 0.027 0.282 99 F N -0.335 119.495 119.950 -0.200 0.000 2.467 99 F HA 0.036 nan 4.527 nan 0.000 0.362 99 F C -0.692 174.908 175.800 -0.335 0.000 1.090 99 F CA -1.191 56.627 58.000 -0.304 0.000 1.202 99 F CB 0.234 39.004 39.000 -0.383 0.000 1.113 99 F HN -0.292 7.656 8.300 -0.587 0.000 0.541 100 c N 6.158 124.678 118.600 -0.134 0.000 2.303 100 c HA 0.390 nan 4.570 nan 0.000 0.326 100 c C -1.215 172.820 174.090 -0.092 0.000 1.285 100 c CA -1.807 54.467 56.329 -0.092 0.000 1.675 100 c CB 0.219 42.722 42.510 -0.012 0.000 2.289 100 c HN 0.554 8.733 8.230 -0.085 0.000 0.512 101 H N 6.759 125.859 119.070 0.050 0.000 2.607 101 H HA 0.177 nan 4.556 nan 0.000 0.248 101 H C -0.896 174.443 175.328 0.019 0.000 1.355 101 H CA -1.256 54.808 56.048 0.026 0.000 1.524 101 H CB 0.442 30.218 29.762 0.023 0.000 1.563 101 H HN 0.876 9.203 8.280 0.079 0.000 0.509 102 E N 3.415 123.694 120.200 0.133 0.000 2.606 102 E HA -0.204 nan 4.350 nan 0.000 0.248 102 E C -0.597 176.035 176.600 0.053 0.000 1.005 102 E CA 0.470 56.913 56.400 0.072 0.000 0.946 102 E CB -0.270 29.460 29.700 0.050 0.000 0.928 102 E HN -0.327 8.116 8.360 0.138 0.000 0.494 103 E N 6.564 126.791 120.200 0.046 0.000 2.145 103 E HA 0.281 nan 4.350 nan 0.000 0.270 103 E C -0.588 176.025 176.600 0.021 0.000 0.906 103 E CA -1.408 55.010 56.400 0.030 0.000 0.761 103 E CB 1.868 31.589 29.700 0.034 0.000 1.116 103 E HN 0.068 8.456 8.360 0.047 0.000 0.408 104 Q N 4.549 124.357 119.800 0.013 0.000 1.914 104 Q HA -0.483 nan 4.340 nan 0.000 0.217 104 Q C -0.791 175.216 176.000 0.011 0.000 2.819 104 Q CA 2.580 58.389 55.803 0.010 0.000 0.438 104 Q CB -0.675 28.069 28.738 0.010 0.000 0.787 104 Q HN 0.750 9.026 8.270 0.010 0.000 0.466 105 A N -1.908 120.920 122.820 0.013 0.000 2.733 105 A HA 0.282 nan 4.320 nan 0.000 0.232 105 A C -1.056 176.537 177.584 0.015 0.000 1.251 105 A CA -0.103 51.942 52.037 0.013 0.000 1.015 105 A CB 2.168 21.173 19.000 0.010 0.000 1.291 105 A HN -0.086 8.052 8.150 0.014 0.021 0.595 106 S N 0.422 116.132 115.700 0.018 0.000 2.489 106 S HA 0.233 nan 4.470 nan 0.000 0.291 106 S C 0.534 175.150 174.600 0.027 0.000 1.151 106 S CA -1.182 57.030 58.200 0.020 0.000 1.082 106 S CB 1.524 64.736 63.200 0.020 0.000 1.019 106 S HN -0.216 8.002 8.310 0.020 0.103 0.492 107 V N 5.392 125.321 119.914 0.025 0.000 2.261 107 V HA -0.291 nan 4.120 nan 0.000 0.246 107 V C -0.723 175.396 176.094 0.042 0.000 1.047 107 V CA 2.334 64.652 62.300 0.030 0.000 1.015 107 V CB 0.196 32.029 31.823 0.018 0.000 0.642 107 V HN 0.576 8.778 8.190 0.019 0.000 0.446 108 V N -4.367 115.569 119.914 0.036 0.000 3.865 108 V HA -0.400 nan 4.120 nan 0.000 0.463 108 V C -0.375 175.744 176.094 0.042 0.000 0.682 108 V CA 0.131 62.459 62.300 0.047 0.000 1.913 108 V CB -2.158 29.708 31.823 0.071 0.000 2.326 108 V HN -0.365 7.841 8.190 0.026 0.000 0.496 109 c N 6.892 125.504 118.600 0.019 0.000 2.351 109 c HA 0.798 nan 4.570 nan 0.000 0.359 109 c C -0.351 173.747 174.090 0.012 0.000 1.193 109 c CA -1.449 54.877 56.329 -0.005 0.000 2.270 109 c CB 2.464 44.956 42.510 -0.030 0.000 2.369 109 c HN 0.436 8.675 8.230 0.016 0.000 0.553 110 S N -0.073 115.631 115.700 0.007 0.000 2.651 110 S HA 0.354 nan 4.470 nan 0.000 0.279 110 S C -2.039 172.496 174.600 -0.108 0.000 1.148 110 S CA -0.995 57.236 58.200 0.052 0.000 0.837 110 S CB 3.618 66.942 63.200 0.207 0.000 1.138 110 S HN 0.887 9.185 8.310 -0.019 0.000 0.478 111 c N -0.464 118.070 118.600 -0.110 0.000 2.779 111 c HA 0.729 nan 4.570 nan 0.000 0.314 111 c C -0.616 173.314 174.090 -0.267 0.000 1.231 111 c CA -2.055 54.066 56.329 -0.347 0.000 1.652 111 c CB 3.527 45.959 42.510 -0.129 0.000 2.198 111 c HN 0.267 8.516 8.230 0.031 0.000 0.483 112 A N 1.002 123.557 122.820 -0.441 0.000 2.366 112 A HA 0.110 nan 4.320 nan 0.000 0.249 112 A C -1.537 176.157 177.584 0.183 0.000 1.084 112 A CA -0.204 51.815 52.037 -0.029 0.000 0.794 112 A CB 0.661 19.627 19.000 -0.058 0.000 1.034 112 A HN 0.857 8.945 8.150 -0.705 -0.361 0.491 113 R N 0.915 121.532 120.500 0.195 0.000 2.480 113 R HA -0.266 nan 4.340 nan 0.000 0.303 113 R C 0.782 177.166 176.300 0.141 0.000 0.985 113 R CA 2.026 58.215 56.100 0.148 0.000 1.051 113 R CB -0.359 30.010 30.300 0.116 0.000 0.935 113 R HN 0.431 8.830 8.270 0.214 0.000 0.410 114 G N 4.157 113.007 108.800 0.083 0.000 2.255 114 G HA2 -0.233 nan 3.960 nan 0.000 0.196 114 G HA3 -0.233 nan 3.960 nan 0.000 0.196 114 G C -1.502 173.280 174.900 -0.196 0.000 0.998 114 G CA -0.312 44.761 45.100 -0.046 0.000 0.656 114 G HN 0.288 8.628 8.290 0.084 0.000 0.490 115 Y N 1.024 121.308 120.300 -0.028 0.000 2.393 115 Y HA 0.478 nan 4.550 nan 0.000 0.341 115 Y C -0.589 175.290 175.900 -0.036 0.000 0.988 115 Y CA -1.149 56.924 58.100 -0.045 0.000 1.078 115 Y CB 1.823 40.232 38.460 -0.086 0.000 1.203 115 Y HN -0.232 8.159 8.280 0.284 0.060 0.453 116 T N 3.963 118.577 114.554 0.101 0.000 2.845 116 T HA 0.194 nan 4.350 nan 0.000 0.288 116 T C -1.005 173.730 174.700 0.058 0.000 0.980 116 T CA -0.844 61.291 62.100 0.059 0.000 1.071 116 T CB 0.878 69.760 68.868 0.024 0.000 0.941 116 T HN 0.979 9.169 8.240 0.077 0.096 0.487 117 L N 3.348 124.593 121.223 0.037 0.000 2.360 117 L HA 0.213 nan 4.340 nan 0.000 0.276 117 L C -0.524 176.355 176.870 0.016 0.000 1.121 117 L CA -0.984 53.868 54.840 0.019 0.000 0.845 117 L CB 0.730 42.797 42.059 0.015 0.000 1.143 117 L HN 0.249 8.500 8.230 0.036 0.000 0.452 118 A N 7.602 130.428 122.820 0.011 0.000 2.445 118 A HA 0.103 nan 4.320 nan 0.000 0.242 118 A C 1.244 178.831 177.584 0.005 0.000 1.075 118 A CA -0.148 51.893 52.037 0.008 0.000 0.777 118 A CB 1.384 20.387 19.000 0.004 0.000 1.013 118 A HN 0.773 8.926 8.150 0.005 0.000 0.493 119 D N 2.033 122.436 120.400 0.005 0.000 2.239 119 D HA -0.335 nan 4.640 nan 0.000 0.202 119 D C -0.090 176.212 176.300 0.003 0.000 0.993 119 D CA 2.705 56.708 54.000 0.004 0.000 0.874 119 D CB -0.299 40.503 40.800 0.003 0.000 0.922 119 D HN 0.734 9.107 8.370 0.005 0.000 0.464 120 N N -2.276 116.424 118.700 0.001 0.000 2.521 120 N HA -0.118 nan 4.740 nan 0.000 0.188 120 N C 0.603 176.112 175.510 -0.001 0.000 1.146 120 N CA -0.489 52.560 53.050 -0.001 0.000 0.893 120 N CB -0.905 37.580 38.487 -0.003 0.000 0.975 120 N HN -0.468 7.857 8.380 0.000 0.055 0.451 121 G N -0.400 108.400 108.800 -0.000 0.000 2.187 121 G HA2 -0.390 nan 3.960 nan 0.000 0.261 121 G HA3 -0.390 nan 3.960 nan 0.000 0.261 121 G C -0.859 174.036 174.900 -0.007 0.000 1.000 121 G CA 1.330 46.430 45.100 0.000 0.000 0.718 121 G HN 0.517 8.638 8.290 0.001 0.170 0.519 122 K N -1.759 118.633 120.400 -0.014 0.000 2.567 122 K HA 0.235 nan 4.320 nan 0.000 0.199 122 K C -1.234 175.343 176.600 -0.040 0.000 1.412 122 K CA 0.108 56.380 56.287 -0.025 0.000 1.020 122 K CB 2.798 35.287 32.500 -0.019 0.000 1.487 122 K HN -0.203 8.254 8.250 -0.012 -0.214 0.531 123 A N -1.165 121.636 122.820 -0.031 0.000 2.302 123 A HA 0.349 nan 4.320 nan 0.000 0.285 123 A C -1.820 175.744 177.584 -0.035 0.000 1.105 123 A CA -1.161 50.855 52.037 -0.035 0.000 0.816 123 A CB 1.594 20.585 19.000 -0.016 0.000 1.067 123 A HN 0.095 8.625 8.150 -0.020 -0.392 0.489 124 c N 2.687 121.260 118.600 -0.045 0.000 2.319 124 c HA 0.754 nan 4.570 nan 0.000 0.323 124 c C -0.714 173.456 174.090 0.133 0.000 1.277 124 c CA -0.487 55.841 56.329 -0.003 0.000 1.517 124 c CB 0.439 42.848 42.510 -0.167 0.000 2.206 124 c HN -0.183 8.307 8.230 -0.058 -0.295 0.486 125 I N 5.727 126.382 120.570 0.142 0.000 2.315 125 I HA 0.440 nan 4.170 nan 0.000 0.291 125 I C -2.107 174.060 176.117 0.083 0.000 1.006 125 I CA -4.350 57.015 61.300 0.108 0.000 1.265 125 I CB 1.031 39.053 38.000 0.037 0.000 1.387 125 I HN 0.903 9.180 8.210 0.111 0.000 0.475 126 P HA -0.069 nan 4.420 nan 0.000 0.262 126 P C -1.148 176.030 177.300 -0.204 0.000 1.182 126 P CA 0.867 63.767 63.100 -0.332 0.000 0.761 126 P CB 0.095 31.631 31.700 -0.272 0.000 0.795 127 T N 4.402 118.821 114.554 -0.224 0.000 3.010 127 T HA 0.047 nan 4.350 nan 0.000 0.252 127 T C 0.758 175.384 174.700 -0.123 0.000 1.047 127 T CA 1.394 63.419 62.100 -0.125 0.000 1.140 127 T CB 0.398 69.214 68.868 -0.088 0.000 0.885 127 T HN 0.546 8.590 8.240 -0.327 0.000 0.464 128 G N 1.401 110.108 108.800 -0.155 0.000 2.509 128 G HA2 0.476 nan 3.960 nan 0.000 0.328 128 G HA3 0.476 nan 3.960 nan 0.000 0.328 128 G C -2.150 172.656 174.900 -0.156 0.000 1.194 128 G CA -2.552 42.474 45.100 -0.123 0.000 0.967 128 G HN -0.738 7.423 8.290 -0.215 0.000 0.488 129 P HA -0.167 nan 4.420 nan 0.000 0.220 129 P C -0.985 176.047 177.300 -0.447 0.000 1.148 129 P CA 1.092 64.001 63.100 -0.319 0.000 0.803 129 P CB 0.492 31.987 31.700 -0.342 0.000 0.782 130 Y N -1.648 118.608 120.300 -0.072 0.000 2.662 130 Y HA 0.299 nan 4.550 nan 0.000 0.358 130 Y C -1.758 174.090 175.900 -0.086 0.000 1.041 130 Y CA -3.855 54.207 58.100 -0.062 0.000 1.184 130 Y CB -0.095 38.343 38.460 -0.037 0.000 1.114 130 Y HN -0.370 7.864 8.280 -0.022 0.033 0.650 131 P HA 0.124 nan 4.420 nan 0.000 0.272 131 P C -1.007 176.303 177.300 0.016 0.000 1.230 131 P CA -0.488 62.521 63.100 -0.152 0.000 0.788 131 P CB 1.343 32.750 31.700 -0.489 0.000 0.949 132 C N -1.812 117.529 119.300 0.069 0.000 2.676 132 C HA 0.065 nan 4.460 nan 0.000 0.416 132 C C 1.457 176.559 174.990 0.186 0.000 1.299 132 C CA 0.003 59.100 59.018 0.133 0.000 2.048 132 C CB -0.158 27.671 27.740 0.148 0.000 2.713 132 C HN 0.635 8.886 8.230 0.036 0.000 0.624 133 G N 2.604 111.474 108.800 0.118 0.000 2.184 133 G HA2 -0.405 nan 3.960 nan 0.000 0.264 133 G HA3 -0.405 nan 3.960 nan 0.000 0.264 133 G C -0.721 174.237 174.900 0.097 0.000 0.975 133 G CA 0.736 45.895 45.100 0.098 0.000 0.642 133 G HN 0.436 8.778 8.290 0.086 0.000 0.536 134 K N 0.876 121.345 120.400 0.114 0.000 2.159 134 K HA 0.200 nan 4.320 nan 0.000 0.266 134 K C -0.333 176.312 176.600 0.075 0.000 0.975 134 K CA -1.572 54.776 56.287 0.101 0.000 0.865 134 K CB 0.568 33.142 32.500 0.122 0.000 1.087 134 K HN -0.578 7.679 8.250 0.121 0.066 0.446 135 Q N 3.070 122.904 119.800 0.057 0.000 2.281 135 Q HA -0.001 nan 4.340 nan 0.000 0.267 135 Q C 0.566 176.599 176.000 0.055 0.000 1.053 135 Q CA 0.123 55.950 55.803 0.040 0.000 0.905 135 Q CB 0.243 28.999 28.738 0.030 0.000 1.195 135 Q HN 0.376 8.679 8.270 0.055 0.000 0.398 136 T N 2.822 117.397 114.554 0.035 0.000 4.475 136 T HA 0.102 nan 4.350 nan 0.000 0.254 136 T C -0.559 174.168 174.700 0.045 0.000 1.160 136 T CA -0.231 61.903 62.100 0.056 0.000 1.091 136 T CB -1.936 66.866 68.868 -0.110 0.000 1.377 136 T HN 0.457 8.698 8.240 0.002 0.000 1.057 137 L N 0.619 121.877 121.223 0.058 0.000 2.293 137 L HA 0.612 nan 4.340 nan 0.000 0.264 137 L C -0.381 176.519 176.870 0.051 0.000 1.029 137 L CA -2.725 52.140 54.840 0.041 0.000 0.897 137 L CB 1.167 43.242 42.059 0.027 0.000 1.497 137 L HN -0.343 7.884 8.230 0.070 0.046 0.495 138 E N -0.286 119.936 120.200 0.036 0.000 1.795 138 E HA 0.015 nan 4.350 nan 0.000 0.261 138 E C -0.931 175.685 176.600 0.027 0.000 1.238 138 E CA -0.033 56.386 56.400 0.031 0.000 1.001 138 E CB -2.001 27.712 29.700 0.022 0.000 1.065 138 E HN 0.224 8.601 8.360 0.028 0.000 0.418 139 R N 0.000 120.519 120.500 0.032 0.000 2.786 139 R HA 0.000 nan 4.340 nan 0.000 0.208 139 R CA 0.000 56.116 56.100 0.027 0.000 0.921 139 R CB 0.000 30.322 30.300 0.037 0.000 0.687 139 R HN 0.000 8.286 8.270 0.040 0.008 0.535