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 1mq6_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 0.000 176.600 176.600 0.001 0.000 0.988 87 K CA 0.000 56.287 56.287 0.001 0.000 0.838 87 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 88 L N 0.283 121.507 121.223 0.001 0.000 5.352 88 L HA -0.476 3.864 4.340 -0.000 0.000 0.053 88 L C 1.645 178.513 176.870 -0.004 0.000 2.872 88 L CA 2.050 56.891 54.840 0.001 0.000 1.575 88 L CB -1.744 40.319 42.059 0.006 0.000 2.871 88 L HN 0.276 nan 8.230 nan 0.000 0.934 89 c N 0.189 118.786 118.600 -0.005 0.000 2.422 89 c HA -0.079 4.491 4.570 -0.000 0.000 0.286 89 c C 2.686 176.768 174.090 -0.012 0.000 1.412 89 c CA 1.131 57.450 56.329 -0.015 0.000 1.786 89 c CB -1.185 41.313 42.510 -0.020 0.000 1.835 89 c HN 0.643 nan 8.230 nan 0.000 0.533 90 S N 0.007 115.704 115.700 -0.006 0.000 2.470 90 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 90 S C 0.489 175.085 174.600 -0.006 0.000 1.006 90 S CA 0.268 58.465 58.200 -0.005 0.000 0.934 90 S CB -0.143 63.056 63.200 -0.002 0.000 0.778 90 S HN 0.466 nan 8.310 nan 0.000 0.517 91 L N 3.426 124.645 121.223 -0.007 0.000 2.302 91 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 91 L C -0.382 176.482 176.870 -0.011 0.000 1.090 91 L CA -0.122 54.714 54.840 -0.008 0.000 0.866 91 L CB -0.689 41.366 42.059 -0.006 0.000 1.244 91 L HN 0.030 nan 8.230 nan 0.000 0.435 92 D N 3.573 123.966 120.400 -0.012 0.000 2.740 92 D HA -0.303 4.337 4.640 -0.000 0.000 0.231 92 D C 0.874 177.161 176.300 -0.021 0.000 1.194 92 D CA 1.276 55.267 54.000 -0.015 0.000 0.673 92 D CB -0.912 39.880 40.800 -0.014 0.000 0.995 92 D HN 0.884 nan 8.370 nan 0.000 0.411 93 N N -0.255 118.432 118.700 -0.022 0.000 2.661 93 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 93 N C 1.052 176.540 175.510 -0.035 0.000 1.142 93 N CA 2.507 55.538 53.050 -0.031 0.000 0.727 93 N CB -1.158 37.308 38.487 -0.036 0.000 1.099 93 N HN 1.163 nan 8.380 nan 0.000 0.558 94 G N -0.438 108.346 108.800 -0.026 0.000 2.180 94 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 94 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 94 G C 0.447 175.333 174.900 -0.024 0.000 0.989 94 G CA 1.028 46.114 45.100 -0.022 0.000 0.692 94 G HN 0.990 nan 8.290 nan 0.000 0.526 95 D N -2.830 117.553 120.400 -0.027 0.000 3.099 95 D HA -0.190 4.450 4.640 -0.000 0.000 0.213 95 D C 0.730 177.007 176.300 -0.037 0.000 1.121 95 D CA 1.241 55.224 54.000 -0.028 0.000 0.951 95 D CB -1.698 39.090 40.800 -0.020 0.000 1.102 95 D HN 0.853 nan 8.370 nan 0.000 0.423 96 c N 0.087 118.658 118.600 -0.049 0.000 2.466 96 c HA 0.357 4.927 4.570 -0.000 0.000 0.379 96 c C 1.850 175.888 174.090 -0.088 0.000 1.251 96 c CA -0.836 55.453 56.329 -0.067 0.000 2.263 96 c CB 1.162 43.625 42.510 -0.078 0.000 2.511 96 c HN 0.217 nan 8.230 nan 0.000 0.573 97 D N -0.200 120.133 120.400 -0.111 0.000 2.123 97 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 97 D C 1.578 177.758 176.300 -0.200 0.000 0.976 97 D CA 1.499 55.414 54.000 -0.141 0.000 0.831 97 D CB 0.260 40.967 40.800 -0.157 0.000 0.974 97 D HN 0.704 nan 8.370 nan 0.000 0.469 98 Q N -1.159 118.481 119.800 -0.267 0.000 3.062 98 Q HA 0.254 4.594 4.340 -0.000 0.000 0.214 98 Q C -0.334 175.526 176.000 -0.233 0.000 1.160 98 Q CA -0.713 54.859 55.803 -0.386 0.000 0.318 98 Q CB 0.080 28.355 28.738 -0.772 0.000 5.730 98 Q HN -0.014 nan 8.270 nan 0.000 0.318 99 F N 1.029 120.903 119.950 -0.126 0.000 2.529 99 F HA 0.205 4.732 4.527 0.000 0.000 0.365 99 F C 0.262 175.821 175.800 -0.402 0.000 1.102 99 F CA -1.184 56.693 58.000 -0.205 0.000 1.271 99 F CB 0.283 39.236 39.000 -0.079 0.000 1.120 99 F HN 0.231 nan 8.300 nan 0.000 0.579 100 c N 5.113 123.512 118.600 -0.335 0.000 2.507 100 c HA 0.686 5.256 4.570 -0.000 0.000 0.319 100 c C -0.983 172.723 174.090 -0.640 0.000 1.208 100 c CA -0.331 55.761 56.329 -0.394 0.000 1.619 100 c CB 0.269 42.686 42.510 -0.154 0.000 2.230 100 c HN 0.813 nan 8.230 nan 0.000 0.492 101 H N 3.157 122.256 119.070 0.048 0.000 2.877 101 H HA 0.279 4.835 4.556 -0.000 0.000 0.347 101 H C -1.034 174.307 175.328 0.021 0.000 1.042 101 H CA -0.412 55.654 56.048 0.030 0.000 1.276 101 H CB 1.235 31.015 29.762 0.029 0.000 1.681 101 H HN 0.662 nan 8.280 nan 0.000 0.521 102 E N 2.291 122.561 120.200 0.116 0.000 1.924 102 E HA 0.097 4.446 4.350 -0.000 0.000 0.261 102 E C -0.350 176.289 176.600 0.065 0.000 1.088 102 E CA -0.159 56.282 56.400 0.068 0.000 0.909 102 E CB 0.717 30.441 29.700 0.041 0.000 1.112 102 E HN 0.414 nan 8.360 nan 0.000 0.425 103 E N 3.560 123.800 120.200 0.067 0.000 1.893 103 E HA -0.005 4.345 4.350 -0.000 0.000 0.269 103 E C -0.566 176.051 176.600 0.029 0.000 1.129 103 E CA -0.268 56.158 56.400 0.044 0.000 0.904 103 E CB 0.257 29.983 29.700 0.043 0.000 1.077 103 E HN 0.282 nan 8.360 nan 0.000 0.407 104 Q N 2.786 122.600 119.800 0.023 0.000 2.455 104 Q HA -0.257 4.083 4.340 -0.000 0.000 0.343 104 Q C -0.349 175.661 176.000 0.016 0.000 1.458 104 Q CA 0.213 56.025 55.803 0.016 0.000 0.923 104 Q CB -1.650 27.096 28.738 0.012 0.000 1.149 104 Q HN 0.786 nan 8.270 nan 0.000 0.357 105 N N -1.343 117.368 118.700 0.017 0.000 2.714 105 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 105 N C -0.767 174.753 175.510 0.016 0.000 1.117 105 N CA 1.513 54.572 53.050 0.014 0.000 0.719 105 N CB -0.458 38.035 38.487 0.011 0.000 1.081 105 N HN 0.504 nan 8.380 nan 0.000 0.557 106 S N -1.000 114.712 115.700 0.021 0.000 2.546 106 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 106 S C -0.307 174.312 174.600 0.031 0.000 1.121 106 S CA -0.547 57.666 58.200 0.022 0.000 0.887 106 S CB 2.186 65.399 63.200 0.021 0.000 1.094 106 S HN -0.014 nan 8.310 nan 0.000 0.474 107 V N 3.664 123.594 119.914 0.026 0.000 2.546 107 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 107 V C -0.407 175.713 176.094 0.042 0.000 1.050 107 V CA -0.157 62.160 62.300 0.028 0.000 0.981 107 V CB 1.445 33.273 31.823 0.009 0.000 0.990 107 V HN 0.664 nan 8.190 nan 0.000 0.474 108 V N 3.995 123.951 119.914 0.070 0.000 2.638 108 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 108 V C -0.314 175.845 176.094 0.108 0.000 1.052 108 V CA -0.570 61.792 62.300 0.103 0.000 0.885 108 V CB 1.856 33.769 31.823 0.150 0.000 0.999 108 V HN 0.989 nan 8.190 nan 0.000 0.424 109 c N 3.023 121.671 118.600 0.081 0.000 2.454 109 c HA 0.967 5.537 4.570 -0.000 0.000 0.336 109 c C 0.435 174.597 174.090 0.120 0.000 1.189 109 c CA -0.545 55.812 56.329 0.047 0.000 1.877 109 c CB 1.370 43.874 42.510 -0.010 0.000 2.348 109 c HN 1.033 nan 8.230 nan 0.000 0.508 110 S N -0.142 115.639 115.700 0.135 0.000 2.596 110 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 110 S C -1.023 173.573 174.600 -0.007 0.000 1.155 110 S CA -0.628 57.681 58.200 0.183 0.000 0.827 110 S CB 0.612 64.052 63.200 0.400 0.000 1.130 110 S HN 0.844 nan 8.310 nan 0.000 0.467 111 c N 0.885 119.464 118.600 -0.035 0.000 2.668 111 c HA 0.997 5.567 4.570 -0.000 0.000 0.355 111 c C 1.149 175.144 174.090 -0.159 0.000 1.277 111 c CA -0.466 55.680 56.329 -0.305 0.000 1.787 111 c CB 0.974 43.412 42.510 -0.119 0.000 2.233 111 c HN 1.203 nan 8.230 nan 0.000 0.495 112 A N 0.458 123.117 122.820 -0.268 0.000 2.272 112 A HA 0.599 4.919 4.320 -0.000 0.000 0.275 112 A C -0.009 177.742 177.584 0.279 0.000 1.096 112 A CA -0.397 51.720 52.037 0.134 0.000 0.822 112 A CB 0.095 19.152 19.000 0.096 0.000 1.088 112 A HN 0.889 nan 8.150 nan 0.000 0.495 113 R N -0.161 120.491 120.500 0.253 0.000 2.538 113 R HA 0.372 4.712 4.340 -0.000 0.000 0.282 113 R C 1.132 177.528 176.300 0.161 0.000 1.009 113 R CA 1.133 57.340 56.100 0.178 0.000 1.063 113 R CB -0.121 30.260 30.300 0.135 0.000 0.945 113 R HN 1.588 nan 8.270 nan 0.000 0.414 114 G N 0.781 109.621 108.800 0.067 0.000 2.176 114 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 114 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 114 G C -0.533 174.212 174.900 -0.258 0.000 0.986 114 G CA -0.353 44.692 45.100 -0.091 0.000 0.643 114 G HN 0.532 nan 8.290 nan 0.000 0.522 115 Y N 0.088 120.385 120.300 -0.004 0.000 2.587 115 Y HA 0.725 5.275 4.550 -0.000 0.000 0.337 115 Y C 0.559 176.451 175.900 -0.014 0.000 1.065 115 Y CA -0.438 57.648 58.100 -0.023 0.000 1.126 115 Y CB 2.326 40.752 38.460 -0.057 0.000 1.279 115 Y HN 0.043 nan 8.280 nan 0.000 0.489 116 T N 2.587 117.231 114.554 0.150 0.000 2.881 116 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 116 T C -1.260 173.483 174.700 0.072 0.000 1.000 116 T CA -0.646 61.504 62.100 0.083 0.000 0.978 116 T CB 1.178 70.071 68.868 0.042 0.000 0.997 116 T HN 0.358 nan 8.240 nan 0.000 0.443 117 L N 3.837 125.091 121.223 0.051 0.000 2.499 117 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 117 L C 0.752 177.637 176.870 0.025 0.000 1.195 117 L CA 0.241 55.099 54.840 0.030 0.000 0.882 117 L CB -0.210 41.868 42.059 0.031 0.000 1.133 117 L HN 0.850 nan 8.230 nan 0.000 0.483 118 A N 3.871 126.701 122.820 0.016 0.000 2.346 118 A HA 0.070 4.390 4.320 -0.000 0.000 0.255 118 A C 1.264 178.854 177.584 0.010 0.000 1.113 118 A CA 0.368 52.413 52.037 0.013 0.000 0.798 118 A CB -0.077 18.927 19.000 0.007 0.000 1.073 118 A HN 0.914 nan 8.150 nan 0.000 0.502 119 D N 0.150 120.555 120.400 0.008 0.000 2.149 119 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 119 D C 1.146 177.450 176.300 0.006 0.000 0.990 119 D CA 1.877 55.882 54.000 0.007 0.000 0.839 119 D CB -0.122 40.681 40.800 0.005 0.000 0.948 119 D HN 0.662 nan 8.370 nan 0.000 0.460 120 N N 0.070 118.772 118.700 0.003 0.000 2.520 120 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 120 N C 1.652 177.164 175.510 0.003 0.000 1.068 120 N CA 1.458 54.509 53.050 0.002 0.000 0.911 120 N CB -0.847 37.639 38.487 -0.002 0.000 0.961 120 N HN 0.284 nan 8.380 nan 0.000 0.446 121 G N -0.351 108.453 108.800 0.005 0.000 2.148 121 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 121 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 121 G C 0.740 175.641 174.900 0.003 0.000 0.981 121 G CA 0.815 45.920 45.100 0.009 0.000 0.670 121 G HN 0.542 nan 8.290 nan 0.000 0.528 122 K N -0.710 119.685 120.400 -0.008 0.000 2.443 122 K HA 0.558 4.878 4.320 -0.000 0.000 0.200 122 K C 1.380 177.956 176.600 -0.040 0.000 1.278 122 K CA 0.488 56.762 56.287 -0.022 0.000 0.925 122 K CB 0.678 33.166 32.500 -0.021 0.000 1.225 122 K HN 0.526 nan 8.250 nan 0.000 0.514 123 A N 1.052 123.854 122.820 -0.030 0.000 2.286 123 A HA 0.441 4.761 4.320 -0.000 0.000 0.286 123 A C -0.410 177.154 177.584 -0.033 0.000 1.097 123 A CA -0.352 51.663 52.037 -0.038 0.000 0.821 123 A CB 0.490 19.477 19.000 -0.020 0.000 1.076 123 A HN 0.346 nan 8.150 nan 0.000 0.490 124 c N 2.244 120.819 118.600 -0.041 0.000 2.340 124 c HA 0.556 5.126 4.570 -0.000 0.000 0.323 124 c C -0.312 173.866 174.090 0.146 0.000 1.260 124 c CA -0.658 55.675 56.329 0.007 0.000 1.464 124 c CB -0.236 42.169 42.510 -0.176 0.000 2.156 124 c HN 0.579 nan 8.230 nan 0.000 0.476 125 I N 4.579 125.247 120.570 0.163 0.000 2.392 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 125 I C -2.287 173.887 176.117 0.094 0.000 0.985 125 I CA -2.913 58.462 61.300 0.126 0.000 1.221 125 I CB 1.085 39.113 38.000 0.046 0.000 1.366 125 I HN 0.239 nan 8.210 nan 0.000 0.467 126 P HA 0.177 nan 4.420 nan 0.000 0.275 126 P C -0.213 176.968 177.300 -0.198 0.000 1.228 126 P CA -0.079 62.821 63.100 -0.334 0.000 0.786 126 P CB 0.486 32.014 31.700 -0.286 0.000 0.927 127 T N -0.307 114.115 114.554 -0.221 0.000 3.390 127 T HA 0.703 5.053 4.350 -0.000 0.000 0.351 127 T C -0.037 174.593 174.700 -0.117 0.000 1.759 127 T CA -0.616 61.411 62.100 -0.122 0.000 1.561 127 T CB -0.563 68.260 68.868 -0.076 0.000 1.011 127 T HN 0.695 nan 8.240 nan 0.000 0.689 128 G N 2.673 111.400 108.800 -0.120 0.000 2.353 128 G HA2 0.333 4.293 3.960 -0.000 0.000 0.308 128 G HA3 0.333 4.293 3.960 -0.000 0.000 0.308 128 G C -2.563 172.254 174.900 -0.139 0.000 1.418 128 G CA -0.809 44.233 45.100 -0.096 0.000 0.966 128 G HN 0.131 nan 8.290 nan 0.000 0.638 129 P HA 0.094 nan 4.420 nan 0.000 0.219 129 P C -0.035 176.887 177.300 -0.630 0.000 1.150 129 P CA 1.187 64.077 63.100 -0.350 0.000 0.814 129 P CB 0.025 31.554 31.700 -0.286 0.000 0.787 130 Y N -0.010 120.257 120.300 -0.054 0.000 2.747 130 Y HA 0.295 4.845 4.550 0.000 0.000 0.362 130 Y C -1.924 173.935 175.900 -0.068 0.000 1.026 130 Y CA -2.611 55.462 58.100 -0.045 0.000 1.135 130 Y CB -0.067 38.378 38.460 -0.025 0.000 1.175 130 Y HN 0.018 nan 8.280 nan 0.000 0.643 131 P HA 0.144 nan 4.420 nan 0.000 0.274 131 P C 0.140 177.455 177.300 0.026 0.000 1.231 131 P CA -0.383 62.625 63.100 -0.153 0.000 0.790 131 P CB 1.066 32.493 31.700 -0.455 0.000 0.951 132 C N -0.653 118.700 119.300 0.089 0.000 2.703 132 C HA 0.548 5.008 4.460 -0.000 0.000 0.411 132 C C 1.606 176.721 174.990 0.209 0.000 1.290 132 C CA 0.509 59.626 59.018 0.164 0.000 2.054 132 C CB -0.936 26.908 27.740 0.174 0.000 2.732 132 C HN 1.025 nan 8.230 nan 0.000 0.650 133 G N 1.858 110.741 108.800 0.138 0.000 2.168 133 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 133 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 133 G C -0.117 174.842 174.900 0.097 0.000 0.977 133 G CA 0.514 45.678 45.100 0.106 0.000 0.659 133 G HN 0.869 nan 8.290 nan 0.000 0.533 134 K N 0.854 121.320 120.400 0.111 0.000 2.213 134 K HA 0.382 4.702 4.320 -0.000 0.000 0.270 134 K C 0.579 177.224 176.600 0.076 0.000 1.002 134 K CA -0.452 55.888 56.287 0.088 0.000 0.868 134 K CB 1.293 33.847 32.500 0.089 0.000 1.093 134 K HN 0.497 nan 8.250 nan 0.000 0.454 135 Q N 1.046 120.880 119.800 0.057 0.000 2.313 135 Q HA 0.040 4.380 4.340 -0.000 0.000 0.266 135 Q C 0.052 176.087 176.000 0.058 0.000 0.989 135 Q CA 0.186 56.020 55.803 0.052 0.000 0.890 135 Q CB 0.325 29.084 28.738 0.037 0.000 1.200 135 Q HN 0.504 nan 8.270 nan 0.000 0.396 136 T N 1.732 116.331 114.554 0.074 0.000 3.474 136 T HA 0.356 4.706 4.350 -0.000 0.000 0.270 136 T C 0.113 174.848 174.700 0.058 0.000 1.079 136 T CA -0.225 61.929 62.100 0.089 0.000 1.110 136 T CB -0.388 68.565 68.868 0.141 0.000 1.087 136 T HN 0.319 nan 8.240 nan 0.000 0.784 137 L N 0.000 121.246 121.223 0.038 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 0.026 0.000 0.813 137 L CB 0.000 42.071 42.059 0.020 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502