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 2xc4_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LERR 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 0.000 176.603 176.600 0.005 0.000 0.988 87 K CA 0.000 56.289 56.287 0.004 0.000 0.838 87 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 L N 1.063 122.287 121.223 0.002 0.000 2.370 88 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 88 L C 1.060 177.928 176.870 -0.004 0.000 1.002 88 L CA -1.002 53.839 54.840 0.002 0.000 0.818 88 L CB 1.938 43.998 42.059 0.002 0.000 1.325 88 L HN 0.041 nan 8.230 nan 0.000 0.418 89 c N -0.609 117.988 118.600 -0.005 0.000 2.456 89 c HA -0.096 4.474 4.570 -0.000 0.000 0.279 89 c C 2.536 176.617 174.090 -0.016 0.000 1.427 89 c CA 0.998 57.316 56.329 -0.018 0.000 1.778 89 c CB -0.882 41.609 42.510 -0.032 0.000 1.842 89 c HN 0.976 nan 8.230 nan 0.000 0.531 90 S N -0.349 115.345 115.700 -0.009 0.000 2.561 90 S HA 0.166 4.635 4.470 -0.000 0.000 0.225 90 S C 0.314 174.910 174.600 -0.008 0.000 0.977 90 S CA 0.594 58.790 58.200 -0.007 0.000 0.926 90 S CB -0.333 62.865 63.200 -0.003 0.000 0.769 90 S HN 0.599 nan 8.310 nan 0.000 0.533 91 L N 2.575 123.793 121.223 -0.008 0.000 2.319 91 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 91 L C -0.624 176.238 176.870 -0.012 0.000 1.005 91 L CA -0.565 54.270 54.840 -0.008 0.000 0.828 91 L CB 1.168 43.224 42.059 -0.006 0.000 1.227 91 L HN 0.094 nan 8.230 nan 0.000 0.415 92 D N 2.560 122.952 120.400 -0.013 0.000 2.713 92 D HA -0.274 4.366 4.640 -0.000 0.000 0.231 92 D C 0.490 176.777 176.300 -0.022 0.000 1.173 92 D CA 1.099 55.089 54.000 -0.017 0.000 0.628 92 D CB -0.884 39.906 40.800 -0.016 0.000 1.033 92 D HN 0.880 nan 8.370 nan 0.000 0.419 93 N N -0.809 117.877 118.700 -0.023 0.000 2.725 93 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 93 N C 0.931 176.421 175.510 -0.033 0.000 1.103 93 N CA 2.332 55.362 53.050 -0.032 0.000 0.707 93 N CB -1.229 37.235 38.487 -0.038 0.000 1.043 93 N HN 0.847 nan 8.380 nan 0.000 0.553 94 G N -0.136 108.650 108.800 -0.024 0.000 2.187 94 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.261 94 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.261 94 G C 0.378 175.267 174.900 -0.018 0.000 1.000 94 G CA 0.618 45.707 45.100 -0.018 0.000 0.718 94 G HN 0.750 nan 8.290 nan 0.000 0.519 95 D N -2.788 117.599 120.400 -0.023 0.000 3.046 95 D HA -0.205 4.435 4.640 -0.000 0.000 0.210 95 D C 0.956 177.236 176.300 -0.034 0.000 1.124 95 D CA 1.345 55.331 54.000 -0.025 0.000 0.986 95 D CB -2.117 38.673 40.800 -0.018 0.000 1.118 95 D HN 0.798 nan 8.370 nan 0.000 0.416 96 c N 1.092 119.667 118.600 -0.041 0.000 2.644 96 c HA 0.113 4.683 4.570 -0.000 0.000 0.417 96 c C 2.042 176.082 174.090 -0.084 0.000 1.304 96 c CA -0.596 55.698 56.329 -0.059 0.000 2.035 96 c CB 0.812 43.287 42.510 -0.060 0.000 2.673 96 c HN 0.162 nan 8.230 nan 0.000 0.602 97 D N 0.040 120.375 120.400 -0.109 0.000 2.144 97 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 97 D C 1.642 177.819 176.300 -0.205 0.000 0.978 97 D CA 1.550 55.465 54.000 -0.142 0.000 0.833 97 D CB 0.294 40.998 40.800 -0.159 0.000 0.961 97 D HN 0.725 nan 8.370 nan 0.000 0.470 98 Q N -1.443 118.195 119.800 -0.270 0.000 3.016 98 Q HA 0.244 4.584 4.340 -0.000 0.000 0.209 98 Q C -0.384 175.460 176.000 -0.260 0.000 1.139 98 Q CA -0.695 54.859 55.803 -0.415 0.000 0.342 98 Q CB 0.224 28.483 28.738 -0.799 0.000 5.522 98 Q HN -0.017 nan 8.270 nan 0.000 0.305 99 F N 0.940 120.820 119.950 -0.116 0.000 2.518 99 F HA 0.247 4.774 4.527 0.000 0.000 0.359 99 F C 0.264 175.934 175.800 -0.217 0.000 1.118 99 F CA -1.057 56.849 58.000 -0.156 0.000 1.287 99 F CB 0.353 39.310 39.000 -0.071 0.000 1.132 99 F HN 0.213 nan 8.300 nan 0.000 0.587 100 c N 4.714 123.200 118.600 -0.190 0.000 2.547 100 c HA 0.665 5.235 4.570 -0.000 0.000 0.313 100 c C -1.099 172.642 174.090 -0.582 0.000 1.191 100 c CA -0.321 55.862 56.329 -0.244 0.000 1.474 100 c CB 0.407 42.842 42.510 -0.125 0.000 2.081 100 c HN 0.830 nan 8.230 nan 0.000 0.476 101 H N 2.754 121.851 119.070 0.045 0.000 2.865 101 H HA 0.316 4.872 4.556 -0.001 0.000 0.362 101 H C -1.030 174.308 175.328 0.017 0.000 1.114 101 H CA -0.410 55.652 56.048 0.024 0.000 1.208 101 H CB 1.700 31.472 29.762 0.017 0.000 1.727 101 H HN 0.654 nan 8.280 nan 0.000 0.534 102 E N 1.969 122.243 120.200 0.123 0.000 1.996 102 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 102 E C -0.149 176.492 176.600 0.068 0.000 1.092 102 E CA -0.150 56.293 56.400 0.072 0.000 0.862 102 E CB 1.163 30.890 29.700 0.046 0.000 1.066 102 E HN 0.431 nan 8.360 nan 0.000 0.396 103 E N 3.184 123.419 120.200 0.059 0.000 2.222 103 E HA 0.098 4.448 4.350 -0.000 0.000 0.267 103 E C -0.620 175.995 176.600 0.024 0.000 0.884 103 E CA -0.559 55.865 56.400 0.039 0.000 0.764 103 E CB 0.771 30.498 29.700 0.045 0.000 1.169 103 E HN 0.361 nan 8.360 nan 0.000 0.413 104 Q N 2.941 122.749 119.800 0.014 0.000 2.411 104 Q HA -0.278 4.062 4.340 -0.000 0.000 0.305 104 Q C -0.662 175.345 176.000 0.013 0.000 1.273 104 Q CA 0.732 56.541 55.803 0.010 0.000 0.895 104 Q CB -1.337 27.406 28.738 0.009 0.000 1.198 104 Q HN 0.720 nan 8.270 nan 0.000 0.470 105 N N -1.032 117.677 118.700 0.015 0.000 2.740 105 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 105 N C -1.057 174.463 175.510 0.017 0.000 1.062 105 N CA 1.581 54.641 53.050 0.015 0.000 0.704 105 N CB -1.033 37.460 38.487 0.011 0.000 0.968 105 N HN 0.497 nan 8.380 nan 0.000 0.547 106 S N -1.503 114.211 115.700 0.023 0.000 2.533 106 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 106 S C -0.511 174.109 174.600 0.033 0.000 1.143 106 S CA -0.663 57.551 58.200 0.023 0.000 0.891 106 S CB 1.643 64.855 63.200 0.020 0.000 1.105 106 S HN 0.023 nan 8.310 nan 0.000 0.468 107 V N 4.144 124.075 119.914 0.028 0.000 2.529 107 V HA 0.316 4.436 4.120 -0.000 0.000 0.292 107 V C -0.221 175.897 176.094 0.040 0.000 1.028 107 V CA 0.175 62.494 62.300 0.033 0.000 1.074 107 V CB 0.911 32.744 31.823 0.017 0.000 0.958 107 V HN 0.658 nan 8.190 nan 0.000 0.481 108 V N 5.246 125.198 119.914 0.064 0.000 2.531 108 V HA 0.372 4.491 4.120 -0.000 0.000 0.301 108 V C -0.040 176.105 176.094 0.084 0.000 1.034 108 V CA -0.652 61.693 62.300 0.075 0.000 0.865 108 V CB 1.704 33.584 31.823 0.094 0.000 0.995 108 V HN 0.966 nan 8.190 nan 0.000 0.424 109 c N 3.814 122.449 118.600 0.057 0.000 2.398 109 c HA 0.891 5.460 4.570 -0.000 0.000 0.364 109 c C 0.796 174.937 174.090 0.085 0.000 1.219 109 c CA -0.308 56.049 56.329 0.046 0.000 2.312 109 c CB 0.764 43.274 42.510 0.000 0.000 2.428 109 c HN 1.063 nan 8.230 nan 0.000 0.564 110 S N 0.275 116.040 115.700 0.108 0.000 2.688 110 S HA 0.834 5.303 4.470 -0.000 0.000 0.275 110 S C -1.181 173.411 174.600 -0.012 0.000 1.175 110 S CA -0.643 57.638 58.200 0.135 0.000 0.818 110 S CB 0.829 64.196 63.200 0.278 0.000 1.157 110 S HN 0.825 nan 8.310 nan 0.000 0.482 111 c N 0.694 119.290 118.600 -0.006 0.000 2.994 111 c HA 0.953 5.522 4.570 -0.000 0.000 0.304 111 c C 0.840 174.888 174.090 -0.069 0.000 1.273 111 c CA -0.482 55.674 56.329 -0.288 0.000 1.537 111 c CB 1.113 43.535 42.510 -0.147 0.000 2.001 111 c HN 1.245 nan 8.230 nan 0.000 0.471 112 A N 1.253 123.941 122.820 -0.219 0.000 2.406 112 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 112 A C 0.519 178.262 177.584 0.265 0.000 1.082 112 A CA -0.048 52.090 52.037 0.169 0.000 0.786 112 A CB 0.151 19.221 19.000 0.115 0.000 1.029 112 A HN 0.920 nan 8.150 nan 0.000 0.495 113 R N 0.117 120.757 120.500 0.234 0.000 2.523 113 R HA 0.206 4.545 4.340 -0.000 0.000 0.281 113 R C 1.125 177.525 176.300 0.166 0.000 0.969 113 R CA 1.588 57.790 56.100 0.171 0.000 1.093 113 R CB -0.372 30.003 30.300 0.124 0.000 0.917 113 R HN 1.762 nan 8.270 nan 0.000 0.408 114 G N 2.737 111.589 108.800 0.086 0.000 2.179 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 114 G C -0.851 173.919 174.900 -0.216 0.000 0.990 114 G CA 0.017 45.078 45.100 -0.064 0.000 0.646 114 G HN 0.596 nan 8.290 nan 0.000 0.517 115 Y N 0.209 120.506 120.300 -0.005 0.000 2.536 115 Y HA 0.721 5.270 4.550 -0.001 0.000 0.347 115 Y C 0.388 176.281 175.900 -0.013 0.000 1.000 115 Y CA -0.637 57.450 58.100 -0.022 0.000 1.051 115 Y CB 2.239 40.667 38.460 -0.053 0.000 1.259 115 Y HN 0.045 nan 8.280 nan 0.000 0.468 116 T N 3.047 117.691 114.554 0.150 0.000 2.824 116 T HA 0.341 4.690 4.350 -0.000 0.000 0.282 116 T C -0.987 173.757 174.700 0.074 0.000 0.993 116 T CA -0.641 61.511 62.100 0.087 0.000 0.967 116 T CB 1.146 70.044 68.868 0.049 0.000 0.960 116 T HN 0.422 nan 8.240 nan 0.000 0.441 117 L N 3.867 125.121 121.223 0.051 0.000 2.513 117 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 117 L C 0.729 177.613 176.870 0.024 0.000 1.187 117 L CA 0.153 55.009 54.840 0.028 0.000 0.895 117 L CB -0.291 41.784 42.059 0.026 0.000 1.147 117 L HN 0.836 nan 8.230 nan 0.000 0.483 118 A N 3.877 126.706 122.820 0.015 0.000 2.429 118 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 118 A C 1.048 178.638 177.584 0.010 0.000 1.088 118 A CA 0.085 52.129 52.037 0.012 0.000 0.784 118 A CB 0.016 19.020 19.000 0.006 0.000 1.038 118 A HN 0.869 nan 8.150 nan 0.000 0.501 119 D N 0.661 121.066 120.400 0.008 0.000 2.182 119 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 119 D C 1.490 177.794 176.300 0.006 0.000 0.986 119 D CA 1.816 55.820 54.000 0.007 0.000 0.847 119 D CB -0.233 40.570 40.800 0.006 0.000 0.942 119 D HN 0.753 nan 8.370 nan 0.000 0.467 120 N N 0.453 119.155 118.700 0.003 0.000 2.609 120 N HA -0.074 4.665 4.740 -0.000 0.000 0.190 120 N C 1.399 176.909 175.510 0.001 0.000 1.157 120 N CA 1.302 54.352 53.050 0.001 0.000 0.918 120 N CB -0.359 38.127 38.487 -0.002 0.000 0.978 120 N HN 0.201 nan 8.380 nan 0.000 0.448 121 G N -0.198 108.604 108.800 0.004 0.000 2.155 121 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.257 121 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.257 121 G C 0.813 175.712 174.900 -0.001 0.000 0.983 121 G CA 0.925 46.029 45.100 0.006 0.000 0.676 121 G HN 0.552 nan 8.290 nan 0.000 0.528 122 K N -0.541 119.853 120.400 -0.010 0.000 2.410 122 K HA 0.577 4.897 4.320 -0.000 0.000 0.204 122 K C 1.501 178.077 176.600 -0.040 0.000 1.268 122 K CA 0.382 56.655 56.287 -0.023 0.000 0.896 122 K CB 0.395 32.883 32.500 -0.021 0.000 1.401 122 K HN 0.530 nan 8.250 nan 0.000 0.479 123 A N 1.222 124.023 122.820 -0.031 0.000 2.386 123 A HA 0.297 4.617 4.320 -0.000 0.000 0.248 123 A C -0.261 177.300 177.584 -0.039 0.000 1.082 123 A CA -0.153 51.862 52.037 -0.037 0.000 0.789 123 A CB 0.158 19.148 19.000 -0.017 0.000 1.025 123 A HN 0.426 nan 8.150 nan 0.000 0.490 124 c N 2.796 121.361 118.600 -0.057 0.000 2.298 124 c HA 0.539 5.108 4.570 -0.000 0.000 0.323 124 c C -0.249 173.923 174.090 0.138 0.000 1.284 124 c CA -0.611 55.702 56.329 -0.026 0.000 1.577 124 c CB -0.188 42.160 42.510 -0.271 0.000 2.249 124 c HN 0.588 nan 8.230 nan 0.000 0.497 125 I N 5.241 125.919 120.570 0.180 0.000 2.339 125 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 125 I C -2.255 173.932 176.117 0.117 0.000 0.994 125 I CA -3.052 58.331 61.300 0.139 0.000 1.191 125 I CB 1.105 39.138 38.000 0.055 0.000 1.343 125 I HN 0.287 nan 8.210 nan 0.000 0.458 126 P HA 0.125 nan 4.420 nan 0.000 0.268 126 P C 0.915 178.095 177.300 -0.201 0.000 1.204 126 P CA 0.015 62.896 63.100 -0.364 0.000 0.768 126 P CB 0.466 31.953 31.700 -0.355 0.000 0.842 127 T N -0.399 114.029 114.554 -0.210 0.000 3.081 127 T HA 0.348 4.697 4.350 -0.000 0.000 0.250 127 T C 0.793 175.428 174.700 -0.109 0.000 1.100 127 T CA 0.133 62.165 62.100 -0.113 0.000 1.038 127 T CB -0.254 68.571 68.868 -0.073 0.000 0.962 127 T HN 0.473 nan 8.240 nan 0.000 0.516 128 G N 1.280 109.990 108.800 -0.151 0.000 2.708 128 G HA2 0.576 4.535 3.960 -0.000 0.000 0.289 128 G HA3 0.576 4.535 3.960 -0.000 0.000 0.289 128 G C -2.279 172.521 174.900 -0.167 0.000 1.416 128 G CA -1.275 43.755 45.100 -0.117 0.000 0.829 128 G HN -0.119 nan 8.290 nan 0.000 0.480 129 P HA 0.058 nan 4.420 nan 0.000 0.227 129 P C -0.479 176.441 177.300 -0.632 0.000 1.161 129 P CA 0.837 63.701 63.100 -0.394 0.000 0.788 129 P CB 0.251 31.703 31.700 -0.414 0.000 0.822 130 Y N 1.499 121.757 120.300 -0.070 0.000 2.480 130 Y HA 0.323 4.872 4.550 -0.000 0.000 0.356 130 Y C -1.766 174.084 175.900 -0.084 0.000 0.922 130 Y CA -2.713 55.353 58.100 -0.058 0.000 1.146 130 Y CB -0.202 38.238 38.460 -0.034 0.000 1.185 130 Y HN 0.022 nan 8.280 nan 0.000 0.624 131 P HA 0.019 nan 4.420 nan 0.000 0.268 131 P C 0.319 177.618 177.300 -0.001 0.000 1.208 131 P CA -0.132 62.845 63.100 -0.205 0.000 0.777 131 P CB 0.987 32.368 31.700 -0.532 0.000 0.875 132 C N -0.339 119.002 119.300 0.069 0.000 2.703 132 C HA 0.546 5.005 4.460 -0.000 0.000 0.411 132 C C 1.677 176.785 174.990 0.197 0.000 1.290 132 C CA 0.456 59.562 59.018 0.146 0.000 2.054 132 C CB -0.892 26.945 27.740 0.162 0.000 2.732 132 C HN 1.025 nan 8.230 nan 0.000 0.650 133 G N 1.565 110.446 108.800 0.135 0.000 2.189 133 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.267 133 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.267 133 G C -0.121 174.844 174.900 0.107 0.000 0.975 133 G CA 0.535 45.703 45.100 0.113 0.000 0.644 133 G HN 0.867 nan 8.290 nan 0.000 0.537 134 K N 0.948 121.418 120.400 0.118 0.000 2.206 134 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 134 K C 0.662 177.312 176.600 0.083 0.000 0.967 134 K CA -0.498 55.845 56.287 0.093 0.000 0.844 134 K CB 1.347 33.899 32.500 0.085 0.000 1.099 134 K HN 0.530 nan 8.250 nan 0.000 0.441 135 Q N 0.677 120.516 119.800 0.064 0.000 2.392 135 Q HA 0.051 4.391 4.340 -0.000 0.000 0.262 135 Q C 0.177 176.221 176.000 0.075 0.000 1.003 135 Q CA 0.282 56.122 55.803 0.061 0.000 0.888 135 Q CB 0.255 29.018 28.738 0.043 0.000 1.260 135 Q HN 0.535 nan 8.270 nan 0.000 0.435 136 T N 0.030 114.640 114.554 0.094 0.000 3.364 136 T HA 0.332 4.681 4.350 -0.000 0.000 0.323 136 T C 0.613 175.362 174.700 0.081 0.000 1.323 136 T CA -0.334 61.845 62.100 0.131 0.000 1.073 136 T CB -0.244 68.744 68.868 0.199 0.000 1.150 136 T HN 0.486 nan 8.240 nan 0.000 0.727 137 L N 0.108 121.362 121.223 0.050 0.000 2.463 137 L HA 0.339 4.679 4.340 -0.000 0.000 0.219 137 L C 0.942 177.826 176.870 0.025 0.000 1.088 137 L CA 0.312 55.171 54.840 0.032 0.000 0.849 137 L CB 0.102 42.174 42.059 0.021 0.000 1.012 137 L HN 0.445 nan 8.230 nan 0.000 0.468 138 E N 0.726 120.938 120.200 0.020 0.000 2.207 138 E HA 0.285 4.635 4.350 -0.000 0.000 0.270 138 E C -0.733 175.882 176.600 0.025 0.000 0.927 138 E CA -0.627 55.780 56.400 0.012 0.000 0.799 138 E CB 2.035 31.730 29.700 -0.008 0.000 1.172 138 E HN -0.013 nan 8.360 nan 0.000 0.404 139 R N 2.405 122.919 120.500 0.023 0.000 2.389 139 R HA 0.171 4.511 4.340 -0.000 0.000 0.295 139 R C 0.129 176.441 176.300 0.020 0.000 1.075 139 R CA -0.138 55.982 56.100 0.033 0.000 1.005 139 R CB 0.548 30.863 30.300 0.026 0.000 0.987 139 R HN 0.398 nan 8.270 nan 0.000 0.452 140 R N 0.000 120.520 120.500 0.034 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 56.108 56.100 0.013 0.000 0.921 140 R CB 0.000 30.303 30.300 0.006 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535