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 3lc5_1_B DATA FIRST_RESID 86 DATA SEQUENCE MTcNIKNGRc EQFcKNSADN KVVcScTEGY RLAENQKScE PAVPFPCGRV DATA SEQUENCE SVSQ 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 86 M HA 0.000 nan 4.480 nan 0.000 0.227 86 M C 0.000 176.303 176.300 0.006 0.000 1.140 86 M CA 0.000 55.303 55.300 0.004 0.000 0.988 86 M CB 0.000 32.603 32.600 0.004 0.000 1.302 87 T N -2.326 112.231 114.554 0.006 0.000 2.838 87 T HA 0.538 4.888 4.350 0.000 0.000 0.292 87 T C 0.507 175.213 174.700 0.010 0.000 1.113 87 T CA -0.827 61.278 62.100 0.008 0.000 1.008 87 T CB 1.448 70.320 68.868 0.007 0.000 1.259 87 T HN 0.680 nan 8.240 nan 0.000 0.520 88 c N 0.691 119.298 118.600 0.012 0.000 2.522 88 c HA 0.095 4.665 4.570 0.000 0.000 0.271 88 c C 2.559 176.657 174.090 0.014 0.000 1.425 88 c CA 0.069 56.407 56.329 0.016 0.000 1.751 88 c CB -2.153 40.369 42.510 0.021 0.000 1.775 88 c HN 0.857 nan 8.230 nan 0.000 0.557 89 N N 0.988 119.694 118.700 0.010 0.000 2.104 89 N HA -0.042 4.698 4.740 0.000 0.000 0.190 89 N C 0.243 175.757 175.510 0.007 0.000 1.024 89 N CA 0.865 53.919 53.050 0.008 0.000 0.853 89 N CB 0.010 38.501 38.487 0.006 0.000 1.008 89 N HN 0.469 nan 8.380 nan 0.000 0.424 90 I N 1.139 121.713 120.570 0.006 0.000 2.339 90 I HA 0.116 4.286 4.170 0.000 0.000 0.290 90 I C -0.030 176.090 176.117 0.004 0.000 0.994 90 I CA -0.458 60.844 61.300 0.005 0.000 1.191 90 I CB 1.600 39.602 38.000 0.003 0.000 1.343 90 I HN 0.099 nan 8.210 nan 0.000 0.458 91 K N 4.640 125.042 120.400 0.003 0.000 3.035 91 K HA -0.273 4.047 4.320 0.000 0.000 0.262 91 K C 0.465 177.066 176.600 0.002 0.000 1.024 91 K CA 0.788 57.076 56.287 0.001 0.000 0.748 91 K CB -1.271 31.228 32.500 -0.002 0.000 1.247 91 K HN 0.936 nan 8.250 nan 0.000 0.482 92 N N -0.581 118.124 118.700 0.008 0.000 2.721 92 N HA -0.239 4.501 4.740 0.000 0.000 0.249 92 N C 0.544 176.062 175.510 0.013 0.000 1.072 92 N CA 0.836 53.895 53.050 0.015 0.000 0.710 92 N CB -0.928 37.567 38.487 0.014 0.000 0.993 92 N HN 0.829 nan 8.380 nan 0.000 0.547 93 G N 0.152 108.958 108.800 0.010 0.000 2.203 93 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 93 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 93 G C 0.503 175.405 174.900 0.003 0.000 1.012 93 G CA 0.974 46.079 45.100 0.009 0.000 0.749 93 G HN 0.759 nan 8.290 nan 0.000 0.512 94 R N -3.276 117.223 120.500 -0.001 0.000 3.946 94 R HA -0.239 4.102 4.340 0.000 0.000 0.329 94 R C 0.735 177.027 176.300 -0.015 0.000 1.209 94 R CA 1.027 57.122 56.100 -0.008 0.000 0.909 94 R CB -2.782 27.514 30.300 -0.007 0.000 1.355 94 R HN 0.641 nan 8.270 nan 0.000 0.539 95 c N 0.933 119.526 118.600 -0.012 0.000 2.566 95 c HA 0.068 4.638 4.570 0.000 0.000 0.393 95 c C 2.158 176.214 174.090 -0.057 0.000 1.309 95 c CA -0.460 55.853 56.329 -0.026 0.000 1.801 95 c CB 0.813 43.321 42.510 -0.003 0.000 2.493 95 c HN 0.456 nan 8.230 nan 0.000 0.575 96 E N 1.728 121.878 120.200 -0.084 0.000 2.070 96 E HA -0.223 4.127 4.350 0.000 0.000 0.197 96 E C 1.637 178.122 176.600 -0.193 0.000 1.004 96 E CA 1.771 58.099 56.400 -0.119 0.000 0.805 96 E CB 0.233 29.859 29.700 -0.123 0.000 0.744 96 E HN 0.802 nan 8.360 nan 0.000 0.451 97 Q N -1.369 118.255 119.800 -0.293 0.000 2.453 97 Q HA 0.162 4.502 4.340 0.000 0.000 0.192 97 Q C -0.233 175.527 176.000 -0.399 0.000 0.965 97 Q CA -0.012 55.453 55.803 -0.562 0.000 0.836 97 Q CB 0.372 28.524 28.738 -0.975 0.000 1.069 97 Q HN 0.044 nan 8.270 nan 0.000 0.594 98 F N -0.123 119.805 119.950 -0.037 0.000 2.492 98 F HA 0.475 5.002 4.527 0.000 0.000 0.327 98 F C -0.263 175.528 175.800 -0.015 0.000 1.079 98 F CA -1.643 56.343 58.000 -0.023 0.000 0.967 98 F CB 1.393 40.382 39.000 -0.019 0.000 1.169 98 F HN 0.173 nan 8.300 nan 0.000 0.472 99 c N 2.850 121.563 118.600 0.187 0.000 2.547 99 c HA 0.747 5.318 4.570 0.000 0.000 0.313 99 c C -1.141 172.992 174.090 0.072 0.000 1.191 99 c CA -0.764 55.623 56.329 0.096 0.000 1.474 99 c CB 0.835 43.381 42.510 0.061 0.000 2.081 99 c HN 0.897 nan 8.230 nan 0.000 0.476 100 K N 4.385 124.816 120.400 0.051 0.000 2.443 100 K HA 0.380 4.700 4.320 0.000 0.000 0.252 100 K C -0.890 175.723 176.600 0.022 0.000 0.933 100 K CA -0.524 55.780 56.287 0.029 0.000 0.792 100 K CB 1.377 33.891 32.500 0.024 0.000 1.185 100 K HN 0.674 nan 8.250 nan 0.000 0.425 101 N N 1.493 120.202 118.700 0.015 0.000 2.447 101 N HA 0.033 4.773 4.740 0.000 0.000 0.263 101 N C -0.364 175.152 175.510 0.010 0.000 1.226 101 N CA 0.416 53.473 53.050 0.012 0.000 0.906 101 N CB 0.841 39.333 38.487 0.008 0.000 1.060 101 N HN 0.428 nan 8.380 nan 0.000 0.468 102 S N 0.876 116.583 115.700 0.010 0.000 2.645 102 S HA 0.321 4.792 4.470 0.000 0.000 0.266 102 S C 1.376 175.980 174.600 0.006 0.000 1.258 102 S CA -0.593 57.612 58.200 0.009 0.000 0.990 102 S CB 1.360 64.566 63.200 0.009 0.000 0.967 102 S HN 0.668 nan 8.310 nan 0.000 0.556 103 A N 1.133 123.956 122.820 0.005 0.000 2.067 103 A HA -0.028 4.292 4.320 0.000 0.000 0.217 103 A C 1.418 179.004 177.584 0.004 0.000 1.156 103 A CA 0.962 53.001 52.037 0.004 0.000 0.683 103 A CB -0.418 18.584 19.000 0.003 0.000 0.808 103 A HN 0.846 nan 8.150 nan 0.000 0.455 104 D N -0.809 119.594 120.400 0.005 0.000 2.346 104 D HA -0.084 4.556 4.640 0.000 0.000 0.248 104 D C 0.164 176.466 176.300 0.004 0.000 1.173 104 D CA 0.135 54.138 54.000 0.004 0.000 0.878 104 D CB -0.796 40.007 40.800 0.004 0.000 0.919 104 D HN 0.170 nan 8.370 nan 0.000 0.513 105 N N 0.293 118.995 118.700 0.004 0.000 2.754 105 N HA -0.172 4.568 4.740 0.000 0.000 0.248 105 N C -0.968 174.545 175.510 0.005 0.000 1.093 105 N CA 0.701 53.754 53.050 0.004 0.000 0.699 105 N CB -0.821 37.668 38.487 0.004 0.000 1.016 105 N HN 0.555 nan 8.380 nan 0.000 0.552 106 K N -1.278 119.126 120.400 0.006 0.000 2.372 106 K HA 0.674 4.994 4.320 0.000 0.000 0.251 106 K C -0.553 176.053 176.600 0.010 0.000 1.055 106 K CA -0.848 55.444 56.287 0.007 0.000 0.879 106 K CB 1.754 34.259 32.500 0.007 0.000 1.384 106 K HN -0.128 nan 8.250 nan 0.000 0.465 107 V N 1.522 121.443 119.914 0.011 0.000 2.417 107 V HA 0.261 4.381 4.120 0.000 0.000 0.291 107 V C -0.885 175.219 176.094 0.017 0.000 1.024 107 V CA -0.831 61.478 62.300 0.015 0.000 0.861 107 V CB 1.699 33.531 31.823 0.015 0.000 0.985 107 V HN 0.445 nan 8.190 nan 0.000 0.436 108 V N 6.070 125.998 119.914 0.022 0.000 2.350 108 V HA 0.395 4.515 4.120 0.000 0.000 0.276 108 V C 0.125 176.242 176.094 0.038 0.000 1.028 108 V CA -0.180 62.136 62.300 0.027 0.000 0.860 108 V CB 0.842 32.681 31.823 0.026 0.000 0.990 108 V HN 1.083 nan 8.190 nan 0.000 0.453 109 c N 5.125 123.746 118.600 0.035 0.000 2.422 109 c HA 0.911 5.481 4.570 0.000 0.000 0.364 109 c C 0.591 174.715 174.090 0.057 0.000 1.251 109 c CA -0.109 56.246 56.329 0.043 0.000 2.441 109 c CB 0.844 43.364 42.510 0.017 0.000 2.393 109 c HN 1.072 nan 8.230 nan 0.000 0.606 110 S N -0.402 115.345 115.700 0.078 0.000 2.595 110 S HA 0.697 5.167 4.470 0.000 0.000 0.270 110 S C -1.172 173.482 174.600 0.090 0.000 1.145 110 S CA -0.719 57.547 58.200 0.111 0.000 0.825 110 S CB 0.330 63.629 63.200 0.165 0.000 1.107 110 S HN 0.841 nan 8.310 nan 0.000 0.461 111 c N 0.640 119.303 118.600 0.105 0.000 2.822 111 c HA 0.902 5.472 4.570 0.000 0.000 0.341 111 c C 1.036 175.239 174.090 0.189 0.000 1.301 111 c CA -0.557 55.759 56.329 -0.022 0.000 1.706 111 c CB 1.485 44.009 42.510 0.023 0.000 2.178 111 c HN 1.033 nan 8.230 nan 0.000 0.481 112 T N -0.043 114.562 114.554 0.087 0.000 2.816 112 T HA 0.261 4.612 4.350 0.000 0.000 0.282 112 T C -0.178 174.692 174.700 0.284 0.000 0.993 112 T CA 0.061 62.340 62.100 0.298 0.000 0.994 112 T CB 0.631 69.623 68.868 0.207 0.000 1.025 112 T HN 0.749 nan 8.240 nan 0.000 0.529 113 E N 0.066 120.411 120.200 0.240 0.000 2.414 113 E HA 0.373 4.723 4.350 0.000 0.000 0.263 113 E C 1.132 177.860 176.600 0.213 0.000 1.000 113 E CA 1.528 58.039 56.400 0.185 0.000 0.914 113 E CB -0.200 29.576 29.700 0.126 0.000 0.948 113 E HN 0.904 nan 8.360 nan 0.000 0.444 114 G N 2.786 111.645 108.800 0.100 0.000 2.213 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 114 G C -0.314 174.417 174.900 -0.281 0.000 0.991 114 G CA 0.209 45.262 45.100 -0.078 0.000 0.629 114 G HN 0.453 nan 8.290 nan 0.000 0.517 115 Y N 0.557 120.862 120.300 0.008 0.000 2.524 115 Y HA 0.754 5.304 4.550 0.000 0.000 0.344 115 Y C 0.640 176.538 175.900 -0.003 0.000 1.012 115 Y CA -0.761 57.334 58.100 -0.008 0.000 1.068 115 Y CB 1.525 39.969 38.460 -0.026 0.000 1.249 115 Y HN 0.442 nan 8.280 nan 0.000 0.468 116 R N 1.193 121.775 120.500 0.137 0.000 2.807 116 R HA 0.684 5.025 4.340 0.000 0.000 0.276 116 R C -1.980 174.363 176.300 0.072 0.000 0.979 116 R CA -1.106 55.041 56.100 0.078 0.000 0.928 116 R CB 1.348 31.667 30.300 0.032 0.000 1.191 116 R HN 0.590 nan 8.270 nan 0.000 0.471 117 L N 2.464 123.717 121.223 0.049 0.000 2.462 117 L HA 0.286 4.626 4.340 0.000 0.000 0.272 117 L C 0.117 177.001 176.870 0.024 0.000 1.166 117 L CA 0.629 55.488 54.840 0.031 0.000 0.880 117 L CB 0.771 42.846 42.059 0.026 0.000 1.142 117 L HN 0.919 nan 8.230 nan 0.000 0.473 118 A N 4.203 127.034 122.820 0.019 0.000 2.386 118 A HA 0.165 4.485 4.320 0.000 0.000 0.246 118 A C 1.176 178.765 177.584 0.007 0.000 1.089 118 A CA 0.293 52.337 52.037 0.012 0.000 0.790 118 A CB 0.049 19.055 19.000 0.010 0.000 1.042 118 A HN 0.906 nan 8.150 nan 0.000 0.497 119 E N 0.544 120.747 120.200 0.004 0.000 2.338 119 E HA -0.236 4.114 4.350 0.000 0.000 0.197 119 E C 1.104 177.705 176.600 0.002 0.000 1.007 119 E CA 1.051 57.452 56.400 0.003 0.000 0.849 119 E CB -0.308 29.393 29.700 0.001 0.000 0.774 119 E HN 0.651 nan 8.360 nan 0.000 0.506 120 N N 1.509 120.210 118.700 0.001 0.000 2.133 120 N HA -0.245 4.495 4.740 0.000 0.000 0.193 120 N C 0.283 175.793 175.510 0.000 0.000 1.012 120 N CA 1.687 54.736 53.050 -0.001 0.000 0.871 120 N CB -0.102 38.383 38.487 -0.003 0.000 1.011 120 N HN 0.235 nan 8.380 nan 0.000 0.435 121 Q N -2.063 117.738 119.800 0.002 0.000 2.503 121 Q HA -0.212 4.128 4.340 0.000 0.000 0.267 121 Q C 0.160 176.160 176.000 0.001 0.000 1.030 121 Q CA 0.913 56.719 55.803 0.004 0.000 1.041 121 Q CB -1.124 27.617 28.738 0.005 0.000 1.406 121 Q HN 0.514 nan 8.270 nan 0.000 0.524 122 K N -1.508 118.889 120.400 -0.006 0.000 2.890 122 K HA 0.177 4.497 4.320 0.000 0.000 0.202 122 K C 0.670 177.252 176.600 -0.030 0.000 1.592 122 K CA 0.291 56.569 56.287 -0.015 0.000 1.197 122 K CB 0.038 32.531 32.500 -0.013 0.000 1.913 122 K HN 0.023 nan 8.250 nan 0.000 0.550 123 S N 1.036 116.721 115.700 -0.024 0.000 2.608 123 S HA 0.191 4.661 4.470 0.000 0.000 0.261 123 S C 0.161 174.746 174.600 -0.025 0.000 1.314 123 S CA -0.270 57.911 58.200 -0.032 0.000 0.992 123 S CB 0.785 63.975 63.200 -0.015 0.000 0.935 123 S HN 0.270 nan 8.310 nan 0.000 0.564 124 c N 2.248 120.830 118.600 -0.031 0.000 2.340 124 c HA 0.538 5.108 4.570 0.000 0.000 0.323 124 c C 0.189 174.368 174.090 0.148 0.000 1.260 124 c CA -0.824 55.517 56.329 0.021 0.000 1.464 124 c CB -0.173 42.266 42.510 -0.119 0.000 2.156 124 c HN 0.943 nan 8.230 nan 0.000 0.476 125 E N 3.220 123.521 120.200 0.168 0.000 2.207 125 E HA 0.532 4.883 4.350 0.000 0.000 0.270 125 E C -2.934 173.709 176.600 0.072 0.000 0.927 125 E CA -2.132 54.347 56.400 0.132 0.000 0.799 125 E CB 1.295 31.022 29.700 0.044 0.000 1.172 125 E HN 0.242 nan 8.360 nan 0.000 0.404 126 P HA -0.046 nan 4.420 nan 0.000 0.262 126 P C -0.447 176.731 177.300 -0.203 0.000 1.182 126 P CA 0.436 63.349 63.100 -0.313 0.000 0.761 126 P CB 0.775 32.329 31.700 -0.243 0.000 0.795 127 A N 3.053 125.733 122.820 -0.233 0.000 2.508 127 A HA 0.411 4.731 4.320 0.000 0.000 0.257 127 A C 0.286 177.787 177.584 -0.139 0.000 1.226 127 A CA 0.104 52.060 52.037 -0.134 0.000 0.947 127 A CB -0.013 18.941 19.000 -0.077 0.000 1.079 127 A HN 0.412 nan 8.150 nan 0.000 0.531 128 V N -5.400 114.398 119.914 -0.193 0.000 3.147 128 V HA 0.538 4.659 4.120 0.000 0.000 0.306 128 V C -2.554 173.402 176.094 -0.231 0.000 1.209 128 V CA -1.652 60.550 62.300 -0.163 0.000 1.023 128 V CB 1.000 32.753 31.823 -0.117 0.000 1.059 128 V HN 0.005 nan 8.190 nan 0.000 0.435 129 P HA 0.066 nan 4.420 nan 0.000 0.215 129 P C -0.056 176.742 177.300 -0.838 0.000 1.153 129 P CA 1.539 64.311 63.100 -0.548 0.000 0.853 129 P CB -0.022 31.367 31.700 -0.518 0.000 0.788 130 F N 0.194 120.106 119.950 -0.064 0.000 2.564 130 F HA 0.336 4.864 4.527 0.000 0.000 0.361 130 F C -2.086 173.673 175.800 -0.069 0.000 1.161 130 F CA -2.208 55.760 58.000 -0.054 0.000 1.198 130 F CB 0.616 39.599 39.000 -0.027 0.000 1.424 130 F HN -0.132 nan 8.300 nan 0.000 0.517 131 P HA 0.182 nan 4.420 nan 0.000 0.277 131 P C -0.039 177.313 177.300 0.087 0.000 1.240 131 P CA -0.456 62.585 63.100 -0.098 0.000 0.798 131 P CB 0.991 32.355 31.700 -0.561 0.000 0.979 132 C N -0.807 118.593 119.300 0.167 0.000 2.702 132 C HA 0.517 4.977 4.460 0.000 0.000 0.411 132 C C 1.617 176.741 174.990 0.224 0.000 1.286 132 C CA 0.443 59.573 59.018 0.187 0.000 1.979 132 C CB -1.222 26.626 27.740 0.179 0.000 2.728 132 C HN 1.015 nan 8.230 nan 0.000 0.652 133 G N 2.037 110.920 108.800 0.139 0.000 2.168 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 133 G C -0.125 174.841 174.900 0.110 0.000 0.997 133 G CA 0.760 45.922 45.100 0.103 0.000 0.708 133 G HN 1.070 nan 8.290 nan 0.000 0.520 134 R N -0.874 119.707 120.500 0.136 0.000 2.534 134 R HA 0.604 4.944 4.340 0.000 0.000 0.301 134 R C 0.034 176.390 176.300 0.094 0.000 0.961 134 R CA -0.582 55.590 56.100 0.121 0.000 0.871 134 R CB 1.877 32.271 30.300 0.156 0.000 1.170 134 R HN 0.113 nan 8.270 nan 0.000 0.446 135 V N 3.350 123.306 119.914 0.070 0.000 2.455 135 V HA 0.154 4.275 4.120 0.000 0.000 0.273 135 V C 0.545 176.679 176.094 0.066 0.000 1.045 135 V CA 0.410 62.745 62.300 0.058 0.000 0.976 135 V CB 1.252 33.099 31.823 0.040 0.000 0.993 135 V HN 1.021 nan 8.190 nan 0.000 0.475 136 S N 2.848 118.597 115.700 0.081 0.000 2.819 136 S HA 0.217 4.688 4.470 0.000 0.000 0.249 136 S C -0.141 174.507 174.600 0.080 0.000 1.030 136 S CA -0.353 57.902 58.200 0.091 0.000 1.052 136 S CB 0.497 63.787 63.200 0.149 0.000 1.017 136 S HN 0.338 nan 8.310 nan 0.000 0.576 137 V N 3.918 123.867 119.914 0.057 0.000 2.334 137 V HA 0.447 4.567 4.120 0.000 0.000 0.267 137 V C 0.716 176.829 176.094 0.032 0.000 1.040 137 V CA -0.513 61.811 62.300 0.041 0.000 0.866 137 V CB 0.503 32.342 31.823 0.026 0.000 1.019 137 V HN 0.620 nan 8.190 nan 0.000 0.468 138 S N 6.397 122.114 115.700 0.029 0.000 2.546 138 S HA 0.105 4.575 4.470 0.000 0.000 0.290 138 S C 0.226 174.837 174.600 0.017 0.000 1.262 138 S CA -0.287 57.926 58.200 0.023 0.000 1.083 138 S CB 0.325 63.536 63.200 0.019 0.000 0.859 138 S HN 0.682 nan 8.310 nan 0.000 0.495 139 Q N 0.000 119.810 119.800 0.016 0.000 2.315 139 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 139 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 139 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 139 Q HN 0.000 nan 8.270 nan 0.000 0.481