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 2gd4_1_A DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 0.000 176.602 176.600 0.004 0.000 0.988 87 K CA 0.000 56.289 56.287 0.004 0.000 0.838 87 K CB 0.000 32.503 32.500 0.005 0.000 1.064 88 L N 0.200 121.426 121.223 0.005 0.000 1.958 88 L HA 0.199 4.539 4.340 0.000 0.000 0.215 88 L C 2.709 179.581 176.870 0.002 0.000 1.146 88 L CA 1.962 56.805 54.840 0.006 0.000 1.182 88 L CB -1.544 40.521 42.059 0.010 0.000 1.060 88 L HN 1.091 nan 8.230 nan 0.000 0.623 89 c N 0.588 119.189 118.600 0.002 0.000 2.430 89 c HA 0.151 4.721 4.570 0.000 0.000 0.288 89 c C 3.591 177.680 174.090 -0.002 0.000 1.448 89 c CA 1.081 57.408 56.329 -0.004 0.000 1.784 89 c CB -1.725 40.782 42.510 -0.005 0.000 1.776 89 c HN 0.948 nan 8.230 nan 0.000 0.547 90 S N 0.313 116.013 115.700 0.001 0.000 2.383 90 S HA 0.263 4.733 4.470 0.000 0.000 0.227 90 S C 1.017 175.617 174.600 0.000 0.000 1.026 90 S CA 1.692 59.893 58.200 0.002 0.000 0.981 90 S CB -0.560 62.641 63.200 0.003 0.000 0.818 90 S HN 0.642 nan 8.310 nan 0.000 0.472 91 L N 1.544 122.766 121.223 -0.000 0.000 2.281 91 L HA 0.616 4.956 4.340 0.000 0.000 0.285 91 L C 0.874 177.742 176.870 -0.003 0.000 1.074 91 L CA 0.189 55.028 54.840 -0.001 0.000 0.817 91 L CB -1.240 40.819 42.059 -0.000 0.000 1.168 91 L HN 1.025 nan 8.230 nan 0.000 0.434 92 D N 2.438 122.835 120.400 -0.003 0.000 2.730 92 D HA -0.255 4.385 4.640 0.000 0.000 0.227 92 D C 0.835 177.130 176.300 -0.008 0.000 1.196 92 D CA 1.339 55.336 54.000 -0.005 0.000 0.620 92 D CB -1.822 38.975 40.800 -0.005 0.000 1.012 92 D HN 2.298 nan 8.370 nan 0.000 0.411 93 N N -1.555 117.140 118.700 -0.008 0.000 2.689 93 N HA -0.017 4.723 4.740 0.000 0.000 0.263 93 N C 1.315 176.813 175.510 -0.020 0.000 0.987 93 N CA 2.158 55.200 53.050 -0.014 0.000 0.782 93 N CB -1.440 37.039 38.487 -0.013 0.000 0.903 93 N HN 2.012 nan 8.380 nan 0.000 0.547 94 G N 1.787 110.577 108.800 -0.016 0.000 2.450 94 G HA2 -0.321 3.639 3.960 0.000 0.000 0.302 94 G HA3 -0.321 3.639 3.960 0.000 0.000 0.302 94 G C 0.382 175.272 174.900 -0.016 0.000 0.957 94 G CA 0.563 45.654 45.100 -0.016 0.000 1.005 94 G HN 0.814 nan 8.290 nan 0.000 0.514 95 D N -2.713 117.679 120.400 -0.013 0.000 2.845 95 D HA -0.240 4.400 4.640 0.000 0.000 0.229 95 D C 1.282 177.572 176.300 -0.017 0.000 1.170 95 D CA 1.413 55.406 54.000 -0.012 0.000 0.717 95 D CB -1.801 38.995 40.800 -0.007 0.000 1.073 95 D HN 0.645 nan 8.370 nan 0.000 0.424 96 c N -0.572 118.012 118.600 -0.026 0.000 2.590 96 c HA 0.232 4.802 4.570 0.000 0.000 0.354 96 c C 1.985 176.050 174.090 -0.041 0.000 1.622 96 c CA -0.364 55.944 56.329 -0.035 0.000 2.050 96 c CB 0.683 43.161 42.510 -0.053 0.000 1.960 96 c HN 0.198 nan 8.230 nan 0.000 0.550 97 D N -2.082 118.283 120.400 -0.059 0.000 2.454 97 D HA 0.134 4.774 4.640 0.000 0.000 0.214 97 D C 1.266 177.489 176.300 -0.128 0.000 1.088 97 D CA 0.505 54.466 54.000 -0.066 0.000 0.855 97 D CB 0.443 41.220 40.800 -0.038 0.000 1.025 97 D HN 0.553 nan 8.370 nan 0.000 0.502 98 Q N -1.360 118.324 119.800 -0.192 0.000 1.668 98 Q HA 0.259 4.599 4.340 0.000 0.000 0.149 98 Q C -0.671 175.190 176.000 -0.231 0.000 0.412 98 Q CA -0.500 55.085 55.803 -0.362 0.000 0.676 98 Q CB 0.889 29.191 28.738 -0.728 0.000 0.893 98 Q HN -0.052 nan 8.270 nan 0.000 0.213 99 F N 0.793 120.678 119.950 -0.108 0.000 2.389 99 F HA 0.394 4.921 4.527 0.000 0.000 0.337 99 F C 0.130 175.691 175.800 -0.398 0.000 1.112 99 F CA -1.320 56.568 58.000 -0.186 0.000 1.192 99 F CB 0.791 39.739 39.000 -0.087 0.000 1.185 99 F HN 0.223 nan 8.300 nan 0.000 0.552 100 c N 3.986 122.423 118.600 -0.271 0.000 2.507 100 c HA 0.707 5.277 4.570 0.000 0.000 0.319 100 c C 0.023 173.803 174.090 -0.518 0.000 1.208 100 c CA -0.136 55.967 56.329 -0.377 0.000 1.619 100 c CB 0.261 42.698 42.510 -0.122 0.000 2.230 100 c HN 0.900 nan 8.230 nan 0.000 0.492 101 H N 1.389 120.486 119.070 0.045 0.000 4.305 101 H HA 0.544 5.100 4.556 0.000 0.000 0.439 101 H C -0.866 174.473 175.328 0.018 0.000 1.266 101 H CA -0.465 55.598 56.048 0.024 0.000 0.824 101 H CB 0.587 30.363 29.762 0.023 0.000 0.972 101 H HN 0.652 nan 8.280 nan 0.000 0.791 102 E N 0.121 120.433 120.200 0.186 0.000 2.479 102 E HA 0.165 4.515 4.350 0.000 0.000 0.273 102 E C -1.156 175.483 176.600 0.065 0.000 1.062 102 E CA 0.099 56.554 56.400 0.092 0.000 0.826 102 E CB 0.239 29.974 29.700 0.059 0.000 1.126 102 E HN 0.657 nan 8.360 nan 0.000 0.418 103 E N 0.527 120.767 120.200 0.066 0.000 2.223 103 E HA 0.476 4.826 4.350 0.000 0.000 0.282 103 E C 0.461 177.079 176.600 0.030 0.000 1.046 103 E CA 0.503 56.924 56.400 0.034 0.000 0.857 103 E CB 0.518 30.234 29.700 0.026 0.000 1.055 103 E HN 0.616 nan 8.360 nan 0.000 0.409 104 Q N 0.314 120.126 119.800 0.020 0.000 2.451 104 Q HA -0.013 4.327 4.340 0.000 0.000 0.292 104 Q C 1.273 177.284 176.000 0.018 0.000 1.390 104 Q CA 1.725 57.538 55.803 0.017 0.000 0.753 104 Q CB -3.124 25.623 28.738 0.016 0.000 1.128 104 Q HN 2.763 nan 8.270 nan 0.000 0.402 105 N N -2.536 116.175 118.700 0.018 0.000 2.666 105 N HA 0.032 4.772 4.740 0.000 0.000 0.248 105 N C 0.516 176.037 175.510 0.019 0.000 1.118 105 N CA 2.124 55.185 53.050 0.017 0.000 0.722 105 N CB -1.750 36.745 38.487 0.013 0.000 1.050 105 N HN 2.566 nan 8.380 nan 0.000 0.550 106 S N -1.789 113.926 115.700 0.025 0.000 2.564 106 S HA 0.684 5.154 4.470 0.000 0.000 0.274 106 S C -0.036 174.584 174.600 0.033 0.000 1.124 106 S CA 0.224 58.439 58.200 0.025 0.000 0.869 106 S CB 1.873 65.086 63.200 0.022 0.000 1.105 106 S HN 1.019 nan 8.310 nan 0.000 0.472 107 V N 3.155 123.085 119.914 0.027 0.000 2.928 107 V HA 0.268 4.388 4.120 0.000 0.000 0.307 107 V C -0.124 175.995 176.094 0.042 0.000 1.105 107 V CA 0.478 62.794 62.300 0.028 0.000 1.223 107 V CB 0.768 32.599 31.823 0.013 0.000 0.930 107 V HN 0.676 nan 8.190 nan 0.000 0.499 108 V N 2.957 122.903 119.914 0.053 0.000 2.969 108 V HA 0.475 4.595 4.120 0.000 0.000 0.304 108 V C -0.494 175.638 176.094 0.062 0.000 1.192 108 V CA -0.667 61.687 62.300 0.091 0.000 0.962 108 V CB 2.066 33.989 31.823 0.166 0.000 1.045 108 V HN 1.015 nan 8.190 nan 0.000 0.428 109 c N 2.158 120.802 118.600 0.074 0.000 2.667 109 c HA 0.997 5.567 4.570 0.000 0.000 0.323 109 c C 0.518 174.689 174.090 0.134 0.000 1.214 109 c CA -0.370 55.978 56.329 0.032 0.000 1.721 109 c CB 1.691 44.204 42.510 0.004 0.000 2.275 109 c HN 1.139 nan 8.230 nan 0.000 0.491 110 S N -0.311 115.483 115.700 0.155 0.000 2.880 110 S HA 0.901 5.371 4.470 0.000 0.000 0.308 110 S C -1.133 173.528 174.600 0.101 0.000 1.195 110 S CA -0.544 57.795 58.200 0.232 0.000 0.866 110 S CB 1.005 64.490 63.200 0.474 0.000 1.254 110 S HN 0.896 nan 8.310 nan 0.000 0.571 111 c N 0.413 119.082 118.600 0.115 0.000 3.285 111 c HA 0.896 5.466 4.570 0.000 0.000 0.325 111 c C 0.482 174.552 174.090 -0.033 0.000 1.304 111 c CA -0.528 55.722 56.329 -0.131 0.000 1.319 111 c CB 0.960 43.451 42.510 -0.033 0.000 1.640 111 c HN 1.273 nan 8.230 nan 0.000 0.477 112 A N 1.370 124.008 122.820 -0.304 0.000 2.425 112 A HA 0.510 4.830 4.320 0.000 0.000 0.242 112 A C 0.464 178.049 177.584 0.002 0.000 1.077 112 A CA 0.037 52.030 52.037 -0.073 0.000 0.781 112 A CB 0.188 19.014 19.000 -0.290 0.000 1.020 112 A HN 0.926 nan 8.150 nan 0.000 0.494 113 R N 0.523 121.075 120.500 0.087 0.000 2.538 113 R HA 0.277 4.617 4.340 0.000 0.000 0.282 113 R C 1.133 177.541 176.300 0.180 0.000 1.009 113 R CA 1.489 57.660 56.100 0.117 0.000 1.063 113 R CB -0.204 30.152 30.300 0.093 0.000 0.945 113 R HN 1.725 nan 8.270 nan 0.000 0.414 114 G N 2.286 111.208 108.800 0.205 0.000 2.184 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 114 G C -0.869 174.206 174.900 0.292 0.000 0.995 114 G CA -0.082 45.157 45.100 0.232 0.000 0.651 114 G HN 0.548 nan 8.290 nan 0.000 0.511 115 Y N 0.687 120.994 120.300 0.011 0.000 2.587 115 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 115 Y C 0.596 176.498 175.900 0.004 0.000 1.065 115 Y CA -0.634 57.465 58.100 -0.003 0.000 1.126 115 Y CB 2.196 40.638 38.460 -0.030 0.000 1.279 115 Y HN 0.400 nan 8.280 nan 0.000 0.489 116 T N 0.224 114.861 114.554 0.137 0.000 2.949 116 T HA 0.442 4.792 4.350 0.000 0.000 0.300 116 T C -0.988 173.754 174.700 0.070 0.000 0.988 116 T CA -0.792 61.358 62.100 0.083 0.000 0.993 116 T CB 0.758 69.650 68.868 0.040 0.000 0.984 116 T HN 0.523 nan 8.240 nan 0.000 0.442 117 L N 3.545 124.810 121.223 0.070 0.000 2.529 117 L HA 0.524 4.864 4.340 0.000 0.000 0.287 117 L C 0.784 177.675 176.870 0.036 0.000 1.241 117 L CA 0.621 55.493 54.840 0.052 0.000 0.857 117 L CB -0.219 41.872 42.059 0.053 0.000 1.113 117 L HN 1.024 nan 8.230 nan 0.000 0.504 118 A N 3.286 126.122 122.820 0.027 0.000 2.280 118 A HA 0.257 4.577 4.320 0.000 0.000 0.268 118 A C 0.812 178.406 177.584 0.017 0.000 1.111 118 A CA 0.228 52.276 52.037 0.017 0.000 0.814 118 A CB -0.039 18.967 19.000 0.011 0.000 1.093 118 A HN 0.903 nan 8.150 nan 0.000 0.498 119 D N -0.347 120.060 120.400 0.012 0.000 2.219 119 D HA -0.139 4.501 4.640 0.000 0.000 0.205 119 D C 1.439 177.746 176.300 0.012 0.000 0.970 119 D CA 1.802 55.809 54.000 0.012 0.000 0.851 119 D CB -0.262 40.543 40.800 0.009 0.000 0.943 119 D HN 0.763 nan 8.370 nan 0.000 0.488 120 N N -0.156 118.550 118.700 0.010 0.000 2.520 120 N HA -0.032 4.708 4.740 0.000 0.000 0.185 120 N C 1.598 177.115 175.510 0.012 0.000 1.068 120 N CA 1.111 54.167 53.050 0.009 0.000 0.911 120 N CB -0.289 38.202 38.487 0.006 0.000 0.961 120 N HN 0.170 nan 8.380 nan 0.000 0.446 121 G N -1.404 107.405 108.800 0.016 0.000 2.220 121 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 121 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 121 G C 0.358 175.268 174.900 0.017 0.000 0.977 121 G CA 0.658 45.770 45.100 0.021 0.000 0.634 121 G HN 0.417 nan 8.290 nan 0.000 0.539 122 K N -0.420 119.985 120.400 0.009 0.000 3.167 122 K HA 0.810 5.130 4.320 0.000 0.000 0.208 122 K C 0.118 176.716 176.600 -0.004 0.000 1.159 122 K CA 0.625 56.912 56.287 0.001 0.000 1.018 122 K CB 0.844 33.343 32.500 -0.001 0.000 0.927 122 K HN 1.879 nan 8.250 nan 0.000 0.476 123 A N -0.415 122.405 122.820 0.000 0.000 2.583 123 A HA 0.504 4.824 4.320 0.000 0.000 0.298 123 A C -0.948 176.647 177.584 0.018 0.000 1.055 123 A CA -0.786 51.252 52.037 0.002 0.000 0.714 123 A CB 0.691 19.694 19.000 0.004 0.000 1.277 123 A HN 0.430 nan 8.150 nan 0.000 0.406 124 c N 1.896 120.517 118.600 0.035 0.000 2.246 124 c HA 0.677 5.247 4.570 0.000 0.000 0.329 124 c C 0.943 175.098 174.090 0.108 0.000 1.221 124 c CA 0.122 56.513 56.329 0.103 0.000 1.697 124 c CB -0.500 42.103 42.510 0.155 0.000 2.312 124 c HN 1.040 nan 8.230 nan 0.000 0.509 125 I N 5.093 125.691 120.570 0.046 0.000 2.304 125 I HA 0.573 4.743 4.170 0.000 0.000 0.291 125 I C -2.016 174.018 176.117 -0.139 0.000 1.018 125 I CA -2.401 58.876 61.300 -0.038 0.000 1.260 125 I CB -0.064 37.921 38.000 -0.026 0.000 1.390 125 I HN 0.527 nan 8.210 nan 0.000 0.475 126 P HA 0.065 nan 4.420 nan 0.000 0.275 126 P C 0.747 177.899 177.300 -0.247 0.000 1.239 126 P CA 0.668 63.453 63.100 -0.524 0.000 0.820 126 P CB 0.462 31.903 31.700 -0.432 0.000 0.909 127 T N -2.096 112.334 114.554 -0.207 0.000 2.969 127 T HA 0.363 4.713 4.350 0.000 0.000 0.258 127 T C 0.459 175.119 174.700 -0.067 0.000 0.962 127 T CA 0.399 62.448 62.100 -0.084 0.000 0.903 127 T CB 0.467 69.321 68.868 -0.024 0.000 1.177 127 T HN 0.602 nan 8.240 nan 0.000 0.511 128 G N 1.361 110.110 108.800 -0.086 0.000 2.911 128 G HA2 0.553 4.513 3.960 0.000 0.000 0.299 128 G HA3 0.553 4.513 3.960 0.000 0.000 0.299 128 G C -1.954 172.923 174.900 -0.039 0.000 1.283 128 G CA -0.675 44.394 45.100 -0.052 0.000 0.805 128 G HN -0.091 nan 8.290 nan 0.000 0.548 129 P HA 0.087 nan 4.420 nan 0.000 0.213 129 P C -0.191 177.308 177.300 0.332 0.000 1.176 129 P CA 0.766 63.920 63.100 0.091 0.000 0.894 129 P CB 0.363 32.027 31.700 -0.059 0.000 0.771 130 Y N 2.307 122.594 120.300 -0.023 0.000 2.676 130 Y HA 0.363 4.913 4.550 0.000 0.000 0.338 130 Y C -1.643 174.266 175.900 0.016 0.000 1.057 130 Y CA -2.291 55.807 58.100 -0.003 0.000 1.314 130 Y CB 0.503 38.967 38.460 0.007 0.000 1.164 130 Y HN 0.146 nan 8.280 nan 0.000 0.509 131 P HA 0.245 nan 4.420 nan 0.000 0.292 131 P C -0.290 177.154 177.300 0.241 0.000 1.300 131 P CA -0.599 62.618 63.100 0.195 0.000 0.900 131 P CB 1.416 33.130 31.700 0.022 0.000 1.139 132 C N -0.586 118.873 119.300 0.265 0.000 2.692 132 C HA 0.490 4.950 4.460 0.000 0.000 0.409 132 C C 1.726 176.784 174.990 0.115 0.000 1.284 132 C CA 0.726 59.831 59.018 0.145 0.000 1.909 132 C CB -1.311 26.480 27.740 0.086 0.000 2.713 132 C HN 1.033 nan 8.230 nan 0.000 0.649 133 G N 1.619 110.452 108.800 0.055 0.000 2.189 133 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 133 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 133 G C -0.051 174.872 174.900 0.039 0.000 0.975 133 G CA 0.655 45.773 45.100 0.030 0.000 0.644 133 G HN 0.875 nan 8.290 nan 0.000 0.537 134 K N 1.628 122.060 120.400 0.054 0.000 2.299 134 K HA 0.311 4.631 4.320 0.000 0.000 0.268 134 K C 0.666 177.244 176.600 -0.036 0.000 1.075 134 K CA -0.327 55.972 56.287 0.021 0.000 0.936 134 K CB 0.946 33.468 32.500 0.037 0.000 1.228 134 K HN 0.588 nan 8.250 nan 0.000 0.454 135 Q N 1.353 121.130 119.800 -0.039 0.000 2.269 135 Q HA -0.033 4.307 4.340 0.000 0.000 0.300 135 Q C 0.227 176.159 176.000 -0.113 0.000 1.070 135 Q CA 0.559 56.325 55.803 -0.062 0.000 0.957 135 Q CB -0.151 28.561 28.738 -0.043 0.000 1.131 135 Q HN 0.499 nan 8.270 nan 0.000 0.377 136 T N 1.145 115.600 114.554 -0.166 0.000 2.765 136 T HA 0.311 4.661 4.350 0.000 0.000 0.284 136 T C -0.123 174.471 174.700 -0.177 0.000 0.946 136 T CA -0.265 61.669 62.100 -0.277 0.000 1.185 136 T CB -0.118 68.554 68.868 -0.327 0.000 0.887 136 T HN 0.398 nan 8.240 nan 0.000 0.532 137 L N 2.091 123.219 121.223 -0.158 0.000 2.442 137 L HA 0.676 5.016 4.340 0.000 0.000 0.261 137 L C 0.405 177.235 176.870 -0.067 0.000 1.000 137 L CA -0.591 54.196 54.840 -0.088 0.000 0.882 137 L CB 0.885 42.907 42.059 -0.061 0.000 1.207 137 L HN 0.914 nan 8.230 nan 0.000 0.443 138 E N 0.000 120.171 120.200 -0.048 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 138 E CB 0.000 29.713 29.700 0.021 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440