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 2l75_1_A DATA FIRST_RESID 87 DATA SEQUENCE DHHMEFCRVC KDGGELLCCD TCPSSYHIHC LNPPLPEIPN GEWLCPRCTC DATA SEQUENCE PALKGK 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 D HA 0.000 4.723 4.640 0.138 0.000 0.175 87 D C 0.000 176.421 176.300 0.202 0.000 2.045 87 D CA 0.000 54.089 54.000 0.148 0.000 0.868 87 D CB 0.000 40.898 40.800 0.164 0.000 0.688 88 H N 3.860 123.004 119.070 0.123 0.000 2.551 88 H HA 0.234 4.835 4.556 0.075 0.000 0.238 88 H C -1.613 173.821 175.328 0.177 0.000 1.345 88 H CA -0.156 55.951 56.048 0.098 0.000 1.105 88 H CB 0.064 29.854 29.762 0.046 0.000 1.805 88 H HN 0.253 8.695 8.280 0.271 0.000 0.553 89 H N -5.202 113.787 119.070 -0.135 0.000 2.967 89 H HA 0.245 4.641 4.556 -0.267 0.000 0.318 89 H C -2.036 173.193 175.328 -0.164 0.000 1.375 89 H CA -1.099 54.848 56.048 -0.168 0.000 1.132 89 H CB 1.168 30.889 29.762 -0.068 0.000 1.848 89 H HN -0.460 8.173 8.280 0.226 -0.217 0.524 90 M N -1.095 118.294 119.600 -0.353 0.000 2.243 90 M HA -0.218 3.994 4.480 -0.446 0.000 0.309 90 M C 0.262 176.193 176.300 -0.615 0.000 1.050 90 M CA 1.322 56.310 55.300 -0.520 0.000 1.139 90 M CB 0.629 32.869 32.600 -0.600 0.000 1.457 90 M HN -0.249 7.920 8.290 -0.202 0.000 0.440 91 E N -2.159 117.713 120.200 -0.548 0.000 2.423 91 E HA 0.017 4.203 4.350 -0.274 0.000 0.198 91 E C -1.935 174.647 176.600 -0.030 0.000 1.038 91 E CA -0.464 55.789 56.400 -0.245 0.000 1.011 91 E CB -0.360 29.321 29.700 -0.033 0.000 1.118 91 E HN 0.110 8.054 8.360 -0.692 0.000 0.451 92 F N -7.555 112.284 119.950 -0.185 0.000 2.746 92 F HA 0.135 4.645 4.527 -0.168 -0.084 0.311 92 F C -2.090 173.563 175.800 -0.245 0.000 1.135 92 F CA -2.366 55.527 58.000 -0.178 0.000 0.954 92 F CB 0.776 39.701 39.000 -0.124 0.000 1.276 92 F HN -0.944 6.844 8.300 -0.699 0.093 0.440 93 C N 3.854 123.057 119.300 -0.161 0.000 2.601 93 C HA -0.152 4.167 4.460 -0.395 -0.096 0.405 93 C C 1.660 176.497 174.990 -0.254 0.000 1.441 93 C CA -0.189 58.604 59.018 -0.375 0.000 1.555 93 C CB 0.748 28.032 27.740 -0.759 0.000 2.450 93 C HN 0.713 8.741 8.230 -0.154 0.109 0.614 94 R N 9.124 129.360 120.500 -0.441 0.000 2.170 94 R HA -0.331 3.914 4.340 -0.159 0.000 0.242 94 R C 0.441 176.571 176.300 -0.284 0.000 1.145 94 R CA 2.966 58.854 56.100 -0.354 0.000 0.984 94 R CB 0.052 30.070 30.300 -0.470 0.000 0.869 94 R HN 1.093 8.918 8.270 -0.560 0.108 0.455 95 V N -3.630 116.045 119.914 -0.399 0.000 2.283 95 V HA -0.272 3.774 4.120 -0.125 0.000 0.243 95 V C 0.406 176.466 176.094 -0.057 0.000 1.039 95 V CA 2.624 64.818 62.300 -0.176 0.000 1.016 95 V CB 0.475 32.233 31.823 -0.109 0.000 0.650 95 V HN -0.366 7.412 8.190 -0.640 0.028 0.449 96 C N -3.407 115.869 119.300 -0.040 0.000 2.590 96 C HA 0.116 4.594 4.460 0.030 0.000 0.272 96 C C 0.229 175.225 174.990 0.009 0.000 1.338 96 C CA -0.188 58.847 59.018 0.029 0.000 1.746 96 C CB 0.671 28.492 27.740 0.135 0.000 2.020 96 C HN -0.451 7.712 8.230 -0.111 0.000 0.531 97 K N -4.126 116.301 120.400 0.044 0.000 3.341 97 K HA -0.396 4.266 4.320 0.502 -0.041 0.305 97 K C -1.760 174.775 176.600 -0.109 0.000 1.270 97 K CA 1.083 57.377 56.287 0.012 0.000 0.897 97 K CB -3.215 29.162 32.500 -0.205 0.000 1.264 97 K HN 0.636 8.814 8.250 0.048 0.100 0.468 98 D N -1.410 119.019 120.400 0.049 0.000 2.177 98 D HA 0.056 4.708 4.640 0.019 0.000 0.247 98 D C 0.059 176.448 176.300 0.149 0.000 1.063 98 D CA -0.331 53.728 54.000 0.098 0.000 0.867 98 D CB 2.915 43.857 40.800 0.235 0.000 1.168 98 D HN -0.601 7.743 8.370 0.058 0.061 0.445 99 G N 3.720 112.606 108.800 0.144 0.000 4.084 99 G HA2 0.163 4.203 3.960 0.133 0.000 0.293 99 G HA3 0.163 4.266 3.960 0.132 -0.064 0.293 99 G C -0.491 174.489 174.900 0.133 0.000 1.303 99 G CA -1.315 43.869 45.100 0.140 0.000 1.289 99 G HN 0.316 8.666 8.290 0.100 0.000 0.609 100 G N -0.638 108.320 108.800 0.263 0.000 2.580 100 G HA2 -0.042 3.991 3.960 0.123 0.000 0.225 100 G HA3 -0.042 4.102 3.960 0.308 0.000 0.225 100 G C -1.102 173.897 174.900 0.165 0.000 1.521 100 G CA -0.979 44.259 45.100 0.231 0.000 1.068 100 G HN -0.691 7.894 8.290 0.423 -0.041 0.564 101 E N 1.110 121.403 120.200 0.155 0.000 2.104 101 E HA -0.092 4.303 4.350 0.075 0.000 0.278 101 E C -1.268 175.414 176.600 0.137 0.000 1.127 101 E CA 0.288 56.751 56.400 0.106 0.000 0.897 101 E CB -0.236 29.493 29.700 0.048 0.000 1.043 101 E HN 0.135 8.568 8.360 0.122 0.000 0.410 102 L N 5.614 126.883 121.223 0.077 0.000 2.287 102 L HA 0.628 5.205 4.340 0.013 -0.229 0.287 102 L C -0.254 176.653 176.870 0.062 0.000 1.022 102 L CA -2.068 52.796 54.840 0.041 0.000 0.814 102 L CB 1.191 43.237 42.059 -0.021 0.000 1.217 102 L HN 0.047 8.322 8.230 0.075 0.000 0.420 103 L N 4.453 125.632 121.223 -0.073 0.000 2.565 103 L HA -0.032 4.157 4.340 -0.252 0.000 0.275 103 L C -1.009 175.843 176.870 -0.030 0.000 1.137 103 L CA -0.787 53.874 54.840 -0.298 0.000 0.915 103 L CB -0.237 41.229 42.059 -0.988 0.000 1.232 103 L HN 0.851 8.927 8.230 -0.077 0.107 0.473 104 C N 8.048 127.360 119.300 0.020 0.000 2.459 104 C HA -0.125 4.383 4.460 0.079 0.000 0.358 104 C C -0.295 174.796 174.990 0.168 0.000 1.162 104 C CA -0.132 58.854 59.018 -0.054 0.000 1.559 104 C CB -2.167 25.292 27.740 -0.469 0.000 2.132 104 C HN 0.299 8.504 8.230 -0.042 0.000 0.536 105 C N 9.770 129.310 119.300 0.399 0.000 2.437 105 C HA -0.291 4.684 4.460 0.635 -0.134 0.399 105 C C 1.282 176.361 174.990 0.148 0.000 1.478 105 C CA 1.368 60.611 59.018 0.375 0.000 1.538 105 C CB -0.184 27.672 27.740 0.194 0.000 2.506 105 C HN 0.187 8.690 8.230 0.455 0.000 0.603 106 D N 9.188 129.663 120.400 0.125 0.000 2.264 106 D HA -0.170 4.503 4.640 0.053 0.000 0.208 106 D C 0.820 177.135 176.300 0.025 0.000 0.966 106 D CA 2.626 56.662 54.000 0.060 0.000 0.864 106 D CB 0.564 41.398 40.800 0.056 0.000 0.933 106 D HN 0.444 8.913 8.370 0.165 0.000 0.499 107 T N -4.335 110.222 114.554 0.004 0.000 3.001 107 T HA 0.060 4.413 4.350 0.006 0.000 0.251 107 T C -0.381 174.331 174.700 0.019 0.000 1.040 107 T CA -0.216 61.883 62.100 -0.003 0.000 0.985 107 T CB 0.849 69.694 68.868 -0.038 0.000 1.011 107 T HN -0.105 8.088 8.240 -0.012 0.040 0.509 108 C N 0.983 120.302 119.300 0.033 0.000 3.239 108 C HA 0.538 5.036 4.460 0.064 0.000 0.317 108 C C -2.093 172.937 174.990 0.066 0.000 1.310 108 C CA -2.412 56.634 59.018 0.047 0.000 1.371 108 C CB 2.058 29.809 27.740 0.019 0.000 1.714 108 C HN -0.621 7.525 8.230 0.036 0.105 0.473 109 P HA 0.085 4.561 4.420 0.093 0.000 0.246 109 P C -1.538 175.813 177.300 0.085 0.000 1.686 109 P CA 0.050 63.163 63.100 0.022 0.000 0.867 109 P CB -1.597 29.981 31.700 -0.203 0.000 1.733 110 S N 1.398 117.190 115.700 0.153 0.000 2.554 110 S HA 0.147 4.690 4.470 0.122 0.000 0.278 110 S C -1.317 173.492 174.600 0.348 0.000 1.242 110 S CA 0.317 58.648 58.200 0.217 0.000 1.051 110 S CB 1.914 65.272 63.200 0.263 0.000 0.986 110 S HN -0.146 8.137 8.310 0.146 0.115 0.502 111 S N 2.664 118.516 115.700 0.254 0.000 2.561 111 S HA 0.497 5.331 4.470 0.344 -0.157 0.303 111 S C -1.378 173.319 174.600 0.161 0.000 1.110 111 S CA -0.735 57.577 58.200 0.186 0.000 1.034 111 S CB 2.581 65.678 63.200 -0.172 0.000 1.010 111 S HN 0.180 8.568 8.310 0.130 0.000 0.482 112 Y N 1.916 122.207 120.300 -0.015 0.000 2.588 112 Y HA 0.186 4.672 4.550 -0.108 0.000 0.343 112 Y C -1.265 174.563 175.900 -0.120 0.000 1.065 112 Y CA -0.835 57.237 58.100 -0.047 0.000 1.038 112 Y CB 4.856 43.399 38.460 0.137 0.000 1.297 112 Y HN 0.061 8.501 8.280 0.267 0.000 0.467 113 H N 0.434 119.599 119.070 0.158 0.000 2.511 113 H HA 0.393 5.137 4.556 0.026 -0.172 0.346 113 H C 2.299 177.691 175.328 0.106 0.000 1.128 113 H CA -1.379 54.718 56.048 0.082 0.000 1.342 113 H CB 1.431 31.232 29.762 0.066 0.000 1.470 113 H HN -0.011 8.277 8.280 0.014 0.000 0.546 114 I N 0.322 120.997 120.570 0.174 0.000 2.800 114 I HA -0.352 3.821 4.170 0.005 0.000 0.266 114 I C -0.030 176.242 176.117 0.259 0.000 1.249 114 I CA 3.043 64.415 61.300 0.121 0.000 1.458 114 I CB -0.661 37.383 38.000 0.072 0.000 1.093 114 I HN 0.738 9.034 8.210 0.143 0.000 0.466 115 H N -3.143 115.992 119.070 0.109 0.000 2.586 115 H HA 0.103 4.706 4.556 0.078 0.000 0.273 115 H C -0.177 175.236 175.328 0.142 0.000 0.997 115 H CA 0.540 56.645 56.048 0.095 0.000 1.177 115 H CB 0.580 30.370 29.762 0.047 0.000 1.471 115 H HN -0.101 8.345 8.280 0.383 0.064 0.538 116 C N -0.263 119.227 119.300 0.317 0.000 2.668 116 C HA 0.157 4.760 4.460 0.238 0.000 0.301 116 C C -0.342 174.862 174.990 0.358 0.000 1.351 116 C CA -0.976 58.224 59.018 0.303 0.000 1.757 116 C CB -1.099 26.819 27.740 0.297 0.000 2.179 116 C HN 0.064 8.310 8.230 0.346 0.192 0.586 117 L N -1.553 119.833 121.223 0.272 0.000 2.687 117 L HA -0.003 4.479 4.340 0.236 0.000 0.252 117 L C 0.129 177.081 176.870 0.137 0.000 1.115 117 L CA -0.705 54.268 54.840 0.222 0.000 0.893 117 L CB 1.174 43.379 42.059 0.243 0.000 1.670 117 L HN -0.830 7.439 8.230 0.231 0.099 0.531 118 N N -0.756 118.002 118.700 0.096 0.000 2.182 118 N HA 0.080 4.856 4.740 0.059 0.000 0.186 118 N C -1.091 174.443 175.510 0.041 0.000 1.036 118 N CA 1.453 54.538 53.050 0.058 0.000 0.850 118 N CB -0.934 37.573 38.487 0.033 0.000 1.010 118 N HN 0.215 8.654 8.380 0.099 0.000 0.432 119 P HA 0.453 4.874 4.420 0.002 0.000 0.284 119 P C -2.592 174.715 177.300 0.012 0.000 1.432 119 P CA -2.396 60.718 63.100 0.023 0.000 0.929 119 P CB -0.654 31.067 31.700 0.035 0.000 1.158 120 P HA 0.101 4.694 4.420 -0.091 -0.228 0.267 120 P C -0.902 176.317 177.300 -0.135 0.000 1.205 120 P CA -0.288 62.705 63.100 -0.177 0.000 0.765 120 P CB 0.503 31.935 31.700 -0.446 0.000 0.828 121 L N 6.053 127.259 121.223 -0.028 0.000 2.309 121 L HA 0.346 4.695 4.340 0.016 0.000 0.282 121 L C -0.949 175.997 176.870 0.126 0.000 1.036 121 L CA -2.475 52.388 54.840 0.037 0.000 0.806 121 L CB 0.749 42.828 42.059 0.034 0.000 1.220 121 L HN 0.263 8.390 8.230 0.030 0.121 0.429 122 P HA 0.016 4.576 4.420 0.232 0.000 0.229 122 P C -1.120 176.225 177.300 0.074 0.000 1.160 122 P CA 0.412 63.588 63.100 0.128 0.000 0.777 122 P CB 0.703 32.445 31.700 0.070 0.000 0.814 123 E N -5.237 114.990 120.200 0.045 0.000 2.416 123 E HA 0.045 4.397 4.350 0.003 0.000 0.280 123 E C -2.528 174.060 176.600 -0.021 0.000 1.055 123 E CA -1.627 54.778 56.400 0.008 0.000 0.825 123 E CB 1.758 31.460 29.700 0.004 0.000 1.312 123 E HN -0.637 7.692 8.360 0.046 0.058 0.452 124 I N 0.973 121.514 120.570 -0.048 0.000 2.752 124 I HA 0.004 4.075 4.170 -0.165 0.000 0.289 124 I C -0.735 175.341 176.117 -0.069 0.000 1.197 124 I CA -2.050 59.191 61.300 -0.098 0.000 1.432 124 I CB -1.715 36.232 38.000 -0.088 0.000 1.359 124 I HN 0.313 8.501 8.210 -0.037 0.000 0.571 125 P HA 0.112 4.542 4.420 0.017 0.000 0.270 125 P C -1.485 175.830 177.300 0.025 0.000 1.223 125 P CA -0.643 62.457 63.100 0.000 0.000 0.785 125 P CB 0.758 32.499 31.700 0.070 0.000 0.923 126 N N 1.061 119.786 118.700 0.042 0.000 2.422 126 N HA -0.009 4.749 4.740 0.031 0.000 0.266 126 N C 0.244 175.787 175.510 0.057 0.000 1.007 126 N CA -0.389 52.685 53.050 0.039 0.000 0.941 126 N CB 0.403 38.907 38.487 0.029 0.000 1.115 126 N HN -0.005 8.403 8.380 0.047 0.000 0.492 127 G N 4.216 113.050 108.800 0.056 0.000 2.416 127 G HA2 -0.199 3.788 3.960 0.044 0.000 0.203 127 G HA3 -0.199 3.795 3.960 0.056 0.000 0.203 127 G C -1.334 173.618 174.900 0.088 0.000 1.227 127 G CA -0.599 44.536 45.100 0.060 0.000 1.041 127 G HN 0.150 8.468 8.290 0.047 0.000 0.546 128 E N 2.840 123.087 120.200 0.077 0.000 1.996 128 E HA 0.053 4.456 4.350 0.089 0.000 0.280 128 E C -1.003 175.669 176.600 0.119 0.000 1.092 128 E CA -0.828 55.619 56.400 0.079 0.000 0.862 128 E CB 0.198 29.914 29.700 0.027 0.000 1.066 128 E HN 0.133 8.527 8.360 0.056 0.000 0.396 129 W N 7.132 128.420 121.300 -0.020 0.000 2.390 129 W HA 0.174 4.819 4.660 -0.025 0.000 0.312 129 W C -2.594 173.903 176.519 -0.036 0.000 1.123 129 W CA -0.271 57.059 57.345 -0.025 0.000 1.202 129 W CB 1.034 30.484 29.460 -0.017 0.000 1.251 129 W HN 0.104 8.459 8.180 0.291 0.000 0.511 130 L N 7.485 128.130 121.223 -0.963 0.000 2.346 130 L HA 0.392 4.338 4.340 -0.656 0.000 0.274 130 L C -0.125 175.706 176.870 -1.732 0.000 1.007 130 L CA -3.180 51.074 54.840 -0.976 0.000 0.818 130 L CB 2.196 43.947 42.059 -0.513 0.000 1.284 130 L HN 0.033 7.641 8.230 -1.037 0.000 0.424 131 C N 2.022 120.565 119.300 -1.260 0.000 2.649 131 C HA 0.264 3.893 4.460 -1.385 0.000 0.377 131 C C 0.572 175.192 174.990 -0.617 0.000 1.321 131 C CA -2.665 55.753 59.018 -1.001 0.000 2.368 131 C CB -0.682 26.781 27.740 -0.461 0.000 2.597 131 C HN 0.281 8.047 8.230 -0.774 0.000 0.678 132 P HA -0.220 4.054 4.420 -0.243 0.000 0.218 132 P C 1.211 178.399 177.300 -0.187 0.000 1.146 132 P CA 2.483 65.422 63.100 -0.268 0.000 0.813 132 P CB 0.034 31.626 31.700 -0.181 0.000 0.778 133 R N -2.447 117.949 120.500 -0.172 0.000 2.115 133 R HA -0.113 4.191 4.340 -0.060 0.000 0.230 133 R C 2.039 178.271 176.300 -0.113 0.000 1.111 133 R CA 2.437 58.480 56.100 -0.094 0.000 0.976 133 R CB -0.461 29.813 30.300 -0.043 0.000 0.870 133 R HN -0.346 7.750 8.270 -0.226 0.038 0.445 134 C N -4.293 114.902 119.300 -0.174 0.000 2.563 134 C HA 0.050 4.441 4.460 -0.115 0.000 0.268 134 C C 1.074 175.961 174.990 -0.172 0.000 1.365 134 C CA 0.369 59.288 59.018 -0.165 0.000 1.754 134 C CB -0.635 26.986 27.740 -0.198 0.000 1.932 134 C HN -0.266 7.685 8.230 -0.239 0.135 0.536 135 T N 0.161 114.595 114.554 -0.200 0.000 3.219 135 T HA -0.071 4.173 4.350 -0.177 0.000 0.249 135 T C -0.036 174.595 174.700 -0.115 0.000 1.099 135 T CA 0.058 62.051 62.100 -0.178 0.000 0.988 135 T CB -0.318 68.421 68.868 -0.216 0.000 0.999 135 T HN -0.438 7.500 8.240 -0.220 0.170 0.550 136 C N 3.285 122.528 119.300 -0.094 0.000 2.225 136 C HA 0.362 4.785 4.460 -0.060 0.000 0.328 136 C C -0.240 174.716 174.990 -0.055 0.000 1.187 136 C CA -4.241 54.738 59.018 -0.065 0.000 1.665 136 C CB 0.265 27.974 27.740 -0.052 0.000 2.253 136 C HN -0.592 7.492 8.230 -0.101 0.085 0.497 137 P HA -0.116 4.278 4.420 -0.044 0.000 0.224 137 P C -0.590 176.691 177.300 -0.032 0.000 1.157 137 P CA 0.800 63.875 63.100 -0.041 0.000 0.799 137 P CB 0.490 32.167 31.700 -0.039 0.000 0.809 138 A N 0.457 123.260 122.820 -0.029 0.000 2.366 138 A HA 0.112 4.420 4.320 -0.020 0.000 0.322 138 A C -0.955 176.616 177.584 -0.021 0.000 1.397 138 A CA -0.762 51.262 52.037 -0.022 0.000 0.984 138 A CB 0.161 19.150 19.000 -0.019 0.000 1.149 138 A HN -0.310 7.821 8.150 -0.031 0.000 0.540 139 L N 4.486 125.698 121.223 -0.019 0.000 2.456 139 L HA 0.041 4.370 4.340 -0.018 0.000 0.277 139 L C 0.066 176.929 176.870 -0.013 0.000 1.124 139 L CA 0.119 54.949 54.840 -0.017 0.000 0.880 139 L CB 0.629 42.678 42.059 -0.015 0.000 1.192 139 L HN 0.346 8.565 8.230 -0.019 0.000 0.463 140 K N 8.139 128.532 120.400 -0.011 0.000 2.243 140 K HA -0.002 4.313 4.320 -0.009 0.000 0.232 140 K C 0.367 176.963 176.600 -0.007 0.000 1.237 140 K CA -0.713 55.569 56.287 -0.009 0.000 1.161 140 K CB -1.357 31.138 32.500 -0.008 0.000 1.505 140 K HN 0.587 8.830 8.250 -0.013 0.000 0.271 141 G N 1.406 110.202 108.800 -0.007 0.000 2.471 141 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.219 141 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.219 141 G C -0.438 174.459 174.900 -0.004 0.000 1.125 141 G CA 0.733 45.830 45.100 -0.005 0.000 0.775 141 G HN 0.203 8.434 8.290 -0.008 0.054 0.548 142 K N 0.000 120.398 120.400 -0.004 0.000 0.000 142 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 142 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 142 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 142 K HN 0.000 8.211 8.250 -0.005 0.037 0.000