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 2bz6_1_L DATA FIRST_RESID 90 DATA SEQUENCE IcVNENGGcE QYcSDHTGTK RScRcHEGYS LLADGVScTP TVEYPCGKIP DATA SEQUENCE ILE 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 90 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 90 I C 0.000 176.111 176.117 -0.009 0.000 1.063 90 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 90 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 91 c N 1.818 120.408 118.600 -0.017 0.000 2.432 91 c HA -0.165 4.476 4.570 -0.007 -0.075 0.280 91 c C 1.718 175.804 174.090 -0.006 0.000 1.353 91 c CA 3.232 59.553 56.329 -0.012 0.000 1.766 91 c CB -1.804 40.693 42.510 -0.022 0.000 1.924 91 c HN -0.410 8.031 8.230 -0.025 -0.226 0.509 92 V N -1.962 117.947 119.914 -0.008 0.000 2.667 92 V HA -0.223 3.895 4.120 -0.003 0.000 0.252 92 V C -0.611 175.482 176.094 -0.003 0.000 1.065 92 V CA 1.645 63.942 62.300 -0.005 0.000 1.083 92 V CB 0.015 31.834 31.823 -0.007 0.000 0.692 92 V HN 0.051 8.215 8.190 -0.011 0.018 0.468 93 N N 0.886 119.584 118.700 -0.003 0.000 2.406 93 N HA 0.023 4.762 4.740 -0.002 0.000 0.251 93 N C -0.632 174.877 175.510 -0.001 0.000 1.069 93 N CA 0.173 53.222 53.050 -0.002 0.000 0.947 93 N CB 0.068 38.554 38.487 -0.002 0.000 1.111 93 N HN -0.782 7.596 8.380 -0.004 0.000 0.497 94 E N 2.186 122.386 120.200 -0.001 0.000 2.440 94 E HA -0.436 3.913 4.350 -0.002 0.000 0.246 94 E C -0.764 175.835 176.600 -0.002 0.000 1.165 94 E CA 0.810 57.209 56.400 -0.002 0.000 0.726 94 E CB -1.670 28.028 29.700 -0.003 0.000 1.271 94 E HN 0.920 9.280 8.360 -0.001 0.000 0.397 95 N N -3.761 114.940 118.700 0.001 0.000 2.714 95 N HA -0.456 4.439 4.740 0.009 -0.150 0.250 95 N C 0.579 176.091 175.510 0.002 0.000 1.117 95 N CA 0.975 54.027 53.050 0.004 0.000 0.719 95 N CB -0.498 37.991 38.487 0.002 0.000 1.081 95 N HN 0.282 8.649 8.380 0.002 0.015 0.557 96 G N -5.896 102.904 108.800 -0.000 0.000 2.187 96 G HA2 -0.514 3.446 3.960 0.000 0.000 0.261 96 G HA3 -0.514 3.560 3.960 -0.000 -0.114 0.261 96 G C -0.231 174.669 174.900 0.000 0.000 1.000 96 G CA 0.815 45.915 45.100 0.000 0.000 0.718 96 G HN 0.189 8.346 8.290 -0.001 0.132 0.519 97 G N -3.402 105.396 108.800 -0.003 0.000 2.179 97 G HA2 -0.473 3.485 3.960 -0.003 0.000 0.260 97 G HA3 -0.473 3.483 3.960 -0.007 0.000 0.260 97 G C 0.212 175.105 174.900 -0.012 0.000 0.977 97 G CA 0.102 45.199 45.100 -0.006 0.000 0.641 97 G HN -0.130 8.016 8.290 -0.004 0.142 0.533 98 c N -1.360 117.232 118.600 -0.014 0.000 2.644 98 c HA -0.159 4.395 4.570 -0.027 0.000 0.417 98 c C 1.225 175.283 174.090 -0.053 0.000 1.304 98 c CA -0.041 56.271 56.329 -0.028 0.000 2.035 98 c CB -0.085 42.414 42.510 -0.017 0.000 2.673 98 c HN -0.389 7.677 8.230 -0.008 0.160 0.602 99 E N 5.288 125.441 120.200 -0.079 0.000 2.106 99 E HA -0.356 3.942 4.350 -0.087 0.000 0.192 99 E C -0.156 176.336 176.600 -0.179 0.000 0.984 99 E CA 2.572 58.905 56.400 -0.112 0.000 0.806 99 E CB 0.534 30.164 29.700 -0.117 0.000 0.750 99 E HN 0.331 8.646 8.360 -0.075 0.000 0.458 100 Q N -3.943 115.709 119.800 -0.248 0.000 2.489 100 Q HA 0.125 4.225 4.340 -0.401 0.000 0.202 100 Q C -0.062 175.780 176.000 -0.263 0.000 0.853 100 Q CA -0.087 55.444 55.803 -0.454 0.000 0.539 100 Q CB 3.177 31.410 28.738 -0.840 0.000 3.308 100 Q HN -0.233 7.909 8.270 -0.212 0.000 0.362 101 Y N -2.815 117.468 120.300 -0.028 0.000 2.376 101 Y HA 0.159 4.699 4.550 -0.018 0.000 0.325 101 Y C -0.793 175.097 175.900 -0.017 0.000 1.199 101 Y CA -1.284 56.806 58.100 -0.017 0.000 1.206 101 Y CB 1.673 40.128 38.460 -0.007 0.000 1.229 101 Y HN -0.437 7.607 8.280 -0.393 0.000 0.480 102 c N 2.966 121.657 118.600 0.152 0.000 2.609 102 c HA 0.609 5.498 4.570 0.053 -0.288 0.313 102 c C -1.362 172.732 174.090 0.007 0.000 1.175 102 c CA -1.381 54.982 56.329 0.057 0.000 1.434 102 c CB 1.810 44.338 42.510 0.030 0.000 2.005 102 c HN 0.272 8.599 8.230 0.162 0.000 0.471 103 S N 6.466 122.137 115.700 -0.048 0.000 2.500 103 S HA 0.329 4.712 4.470 -0.146 0.000 0.301 103 S C -1.783 172.606 174.600 -0.351 0.000 1.092 103 S CA -0.832 57.259 58.200 -0.182 0.000 1.030 103 S CB 2.766 65.847 63.200 -0.198 0.000 1.031 103 S HN 0.674 8.967 8.310 -0.028 0.000 0.483 104 D N 5.249 125.450 120.400 -0.331 0.000 2.264 104 D HA 0.247 4.739 4.640 -0.247 0.000 0.249 104 D C -0.462 175.525 176.300 -0.521 0.000 1.070 104 D CA 0.133 53.947 54.000 -0.309 0.000 0.912 104 D CB 1.387 42.106 40.800 -0.135 0.000 1.193 104 D HN 0.206 8.430 8.370 -0.242 0.000 0.427 105 H N 1.930 121.004 119.070 0.006 0.000 2.834 105 H HA 0.303 4.861 4.556 0.004 0.000 0.369 105 H C 0.590 175.920 175.328 0.004 0.000 1.174 105 H CA -1.398 54.653 56.048 0.005 0.000 1.165 105 H CB 2.741 32.507 29.762 0.005 0.000 1.820 105 H HN 0.465 8.698 8.280 -0.079 0.000 0.558 106 T N -1.893 112.744 114.554 0.137 0.000 2.928 106 T HA -0.210 4.171 4.350 0.052 0.000 0.305 106 T C 0.776 175.514 174.700 0.064 0.000 1.035 106 T CA 0.975 63.118 62.100 0.071 0.000 1.145 106 T CB 0.434 69.332 68.868 0.051 0.000 0.963 106 T HN 0.086 8.418 8.240 0.155 0.000 0.545 107 G N 4.675 113.500 108.800 0.042 0.000 2.660 107 G HA2 -0.266 3.715 3.960 0.035 0.000 0.247 107 G HA3 -0.266 3.709 3.960 0.025 0.000 0.247 107 G C -0.532 174.390 174.900 0.036 0.000 1.328 107 G CA -0.530 44.591 45.100 0.034 0.000 0.884 107 G HN 0.088 8.398 8.290 0.034 0.000 0.531 108 T N 4.670 119.242 114.554 0.030 0.000 3.792 108 T HA -0.052 4.313 4.350 0.024 0.000 0.233 108 T C -1.174 173.551 174.700 0.041 0.000 0.860 108 T CA 0.647 62.764 62.100 0.028 0.000 0.915 108 T CB -1.484 67.396 68.868 0.020 0.000 1.216 108 T HN 0.164 8.420 8.240 0.026 0.000 0.664 109 K N 2.132 122.570 120.400 0.063 0.000 2.324 109 K HA 0.361 4.732 4.320 0.084 0.000 0.253 109 K C -2.124 174.555 176.600 0.131 0.000 0.932 109 K CA -0.974 55.375 56.287 0.104 0.000 0.799 109 K CB 3.072 35.653 32.500 0.135 0.000 1.154 109 K HN -0.170 8.052 8.250 0.064 0.066 0.425 110 R N 1.508 122.091 120.500 0.138 0.000 2.740 110 R HA 0.753 5.260 4.340 0.077 -0.121 0.273 110 R C -1.097 175.307 176.300 0.173 0.000 0.998 110 R CA -1.284 54.883 56.100 0.112 0.000 0.900 110 R CB 3.023 33.332 30.300 0.016 0.000 1.223 110 R HN 0.240 8.579 8.270 0.117 0.000 0.466 111 S N 1.794 117.598 115.700 0.174 0.000 2.502 111 S HA 0.353 4.902 4.470 0.132 0.000 0.304 111 S C -1.314 173.343 174.600 0.096 0.000 1.097 111 S CA -0.968 57.337 58.200 0.174 0.000 1.045 111 S CB 3.134 66.517 63.200 0.305 0.000 1.019 111 S HN 0.254 8.614 8.310 0.083 0.000 0.481 112 c N 4.921 123.561 118.600 0.068 0.000 2.459 112 c HA 0.609 5.388 4.570 0.052 -0.178 0.374 112 c C 0.128 174.254 174.090 0.061 0.000 1.241 112 c CA -0.738 55.620 56.329 0.049 0.000 2.352 112 c CB 0.097 42.617 42.510 0.017 0.000 2.490 112 c HN 0.666 8.933 8.230 0.061 0.000 0.583 113 R N 0.030 120.571 120.500 0.068 0.000 2.855 113 R HA 0.407 4.788 4.340 0.067 0.000 0.266 113 R C -1.739 174.570 176.300 0.015 0.000 1.034 113 R CA -1.280 54.871 56.100 0.085 0.000 0.944 113 R CB 4.848 35.241 30.300 0.154 0.000 1.219 113 R HN 0.662 8.875 8.270 0.069 0.099 0.474 114 c N -1.208 117.411 118.600 0.032 0.000 2.614 114 c HA 0.773 5.319 4.570 -0.278 -0.142 0.320 114 c C 0.004 174.162 174.090 0.113 0.000 1.200 114 c CA -1.309 54.983 56.329 -0.063 0.000 1.700 114 c CB 1.905 44.415 42.510 0.000 0.000 2.275 114 c HN 0.349 8.624 8.230 0.076 0.000 0.492 115 H N 1.827 120.883 119.070 -0.023 0.000 2.836 115 H HA -0.103 4.676 4.556 0.372 0.000 0.368 115 H C -0.109 175.384 175.328 0.275 0.000 1.164 115 H CA 1.312 57.501 56.048 0.236 0.000 1.425 115 H CB 1.653 31.521 29.762 0.176 0.000 1.414 115 H HN 0.488 9.068 8.280 -0.106 -0.364 0.614 116 E N 1.969 122.269 120.200 0.166 0.000 2.534 116 E HA -0.367 4.073 4.350 0.150 0.000 0.264 116 E C 0.630 177.434 176.600 0.339 0.000 0.981 116 E CA 1.928 58.451 56.400 0.205 0.000 0.948 116 E CB 0.458 30.220 29.700 0.105 0.000 0.934 116 E HN 0.234 8.497 8.360 -0.162 0.000 0.459 117 G N 3.158 112.059 108.800 0.167 0.000 2.157 117 G HA2 -0.320 3.627 3.960 -0.021 0.000 0.248 117 G HA3 -0.320 3.625 3.960 -0.025 0.000 0.248 117 G C -1.252 173.536 174.900 -0.186 0.000 0.979 117 G CA 0.357 45.458 45.100 0.002 0.000 0.650 117 G HN 0.683 9.048 8.290 0.125 0.000 0.529 118 Y N -1.778 118.560 120.300 0.062 0.000 2.581 118 Y HA 0.634 5.368 4.550 0.019 -0.172 0.345 118 Y C -0.807 175.108 175.900 0.026 0.000 1.036 118 Y CA -1.645 56.475 58.100 0.033 0.000 1.042 118 Y CB 4.490 42.965 38.460 0.025 0.000 1.289 118 Y HN -0.669 7.735 8.280 0.295 0.053 0.471 119 S N -0.008 115.803 115.700 0.185 0.000 2.548 119 S HA 0.276 4.808 4.470 0.104 0.000 0.286 119 S C -1.913 172.739 174.600 0.088 0.000 1.098 119 S CA -1.120 57.145 58.200 0.107 0.000 0.930 119 S CB 2.818 66.055 63.200 0.062 0.000 1.070 119 S HN 0.497 8.919 8.310 0.187 0.000 0.480 120 L N 3.674 124.932 121.223 0.058 0.000 2.331 120 L HA 0.320 4.864 4.340 0.030 -0.185 0.278 120 L C -0.598 176.290 176.870 0.030 0.000 1.106 120 L CA -0.292 54.570 54.840 0.036 0.000 0.824 120 L CB 0.737 42.814 42.059 0.030 0.000 1.142 120 L HN 0.227 8.491 8.230 0.056 0.000 0.443 121 L N 5.359 126.596 121.223 0.022 0.000 2.468 121 L HA 0.196 4.547 4.340 0.019 0.000 0.254 121 L C 1.626 178.504 176.870 0.013 0.000 1.171 121 L CA -0.825 54.026 54.840 0.018 0.000 0.809 121 L CB 0.550 42.618 42.059 0.015 0.000 1.155 121 L HN 0.251 8.493 8.230 0.019 0.000 0.473 122 A N 0.057 122.884 122.820 0.011 0.000 2.172 122 A HA -0.180 4.146 4.320 0.010 0.000 0.216 122 A C 0.132 177.721 177.584 0.008 0.000 1.154 122 A CA 2.025 54.067 52.037 0.009 0.000 0.701 122 A CB -1.172 17.832 19.000 0.007 0.000 0.789 122 A HN 0.483 8.639 8.150 0.010 0.000 0.465 123 D N -3.206 117.198 120.400 0.007 0.000 2.350 123 D HA -0.163 4.480 4.640 0.006 0.000 0.216 123 D C 1.291 177.595 176.300 0.007 0.000 0.968 123 D CA -0.278 53.725 54.000 0.006 0.000 0.894 123 D CB -0.561 40.241 40.800 0.003 0.000 0.909 123 D HN -0.302 8.047 8.370 0.007 0.025 0.520 124 G N -1.278 107.527 108.800 0.009 0.000 2.162 124 G HA2 -0.383 3.586 3.960 0.015 0.000 0.260 124 G HA3 -0.383 3.586 3.960 0.016 0.000 0.260 124 G C -0.555 174.351 174.900 0.009 0.000 0.976 124 G CA 1.350 46.458 45.100 0.013 0.000 0.655 124 G HN -0.015 8.124 8.290 0.010 0.157 0.533 125 V N -7.422 112.492 119.914 0.000 0.000 3.251 125 V HA 0.438 4.551 4.120 -0.011 0.000 0.239 125 V C -0.672 175.406 176.094 -0.027 0.000 1.332 125 V CA -0.423 61.871 62.300 -0.011 0.000 1.224 125 V CB 1.800 33.616 31.823 -0.010 0.000 1.004 125 V HN -0.398 8.059 8.190 0.000 -0.267 0.464 126 S N 2.095 117.784 115.700 -0.017 0.000 2.584 126 S HA 0.222 4.806 4.470 -0.037 -0.136 0.273 126 S C -1.022 173.569 174.600 -0.015 0.000 1.311 126 S CA 0.494 58.681 58.200 -0.021 0.000 1.034 126 S CB 1.076 64.272 63.200 -0.006 0.000 0.939 126 S HN -0.382 8.268 8.310 -0.008 -0.345 0.513 127 c N 3.145 121.731 118.600 -0.025 0.000 2.379 127 c HA 0.633 5.409 4.570 0.044 -0.180 0.323 127 c C -0.746 173.427 174.090 0.139 0.000 1.262 127 c CA -1.118 55.224 56.329 0.021 0.000 1.581 127 c CB 1.521 43.947 42.510 -0.141 0.000 2.221 127 c HN 0.321 8.856 8.230 -0.042 -0.330 0.497 128 T N 4.825 119.494 114.554 0.191 0.000 2.841 128 T HA 0.561 5.009 4.350 0.164 0.000 0.283 128 T C -2.291 172.486 174.700 0.128 0.000 1.000 128 T CA -2.886 59.308 62.100 0.157 0.000 0.977 128 T CB 2.380 71.286 68.868 0.063 0.000 0.979 128 T HN 0.464 8.806 8.240 0.170 0.000 0.446 129 P HA 0.134 4.318 4.420 -0.677 -0.171 0.267 129 P C -0.297 176.896 177.300 -0.178 0.000 1.200 129 P CA 0.117 63.017 63.100 -0.334 0.000 0.772 129 P CB 0.553 32.055 31.700 -0.331 0.000 0.855 130 T N -0.353 114.086 114.554 -0.192 0.000 3.040 130 T HA 0.121 4.423 4.350 -0.079 0.000 0.266 130 T C -0.413 174.223 174.700 -0.107 0.000 1.005 130 T CA -0.236 61.803 62.100 -0.103 0.000 0.906 130 T CB 0.598 69.436 68.868 -0.050 0.000 1.082 130 T HN 0.370 8.347 8.240 -0.265 0.105 0.531 131 V N -1.581 118.240 119.914 -0.155 0.000 3.160 131 V HA 0.486 4.543 4.120 -0.106 0.000 0.310 131 V C -0.774 175.206 176.094 -0.191 0.000 1.181 131 V CA -2.277 59.944 62.300 -0.131 0.000 1.047 131 V CB 3.087 34.859 31.823 -0.084 0.000 1.068 131 V HN -0.725 7.338 8.190 -0.211 0.000 0.441 132 E N 0.185 120.251 120.200 -0.223 0.000 2.107 132 E HA -0.178 3.936 4.350 -0.392 0.000 0.191 132 E C -0.832 175.394 176.600 -0.624 0.000 0.982 132 E CA 1.897 58.028 56.400 -0.450 0.000 0.809 132 E CB 0.385 29.760 29.700 -0.542 0.000 0.756 132 E HN 0.304 8.563 8.360 -0.169 0.000 0.459 133 Y N -1.937 118.326 120.300 -0.062 0.000 2.747 133 Y HA 0.240 4.759 4.550 -0.051 0.000 0.362 133 Y C -2.359 173.499 175.900 -0.070 0.000 1.026 133 Y CA -3.721 54.347 58.100 -0.053 0.000 1.135 133 Y CB 0.002 38.445 38.460 -0.028 0.000 1.175 133 Y HN -0.600 7.639 8.280 -0.068 0.000 0.643 134 P HA 0.066 4.414 4.420 -0.119 0.000 0.272 134 P C -0.433 176.887 177.300 0.034 0.000 1.223 134 P CA -0.567 62.452 63.100 -0.135 0.000 0.784 134 P CB 1.028 32.408 31.700 -0.533 0.000 0.923 135 C N -1.263 118.095 119.300 0.097 0.000 2.703 135 C HA -0.139 4.357 4.460 0.059 0.000 0.411 135 C C 1.544 176.588 174.990 0.090 0.000 1.290 135 C CA 0.176 59.235 59.018 0.069 0.000 2.054 135 C CB -0.837 26.881 27.740 -0.037 0.000 2.732 135 C HN 0.571 8.877 8.230 0.126 0.000 0.650 136 G N 1.772 110.597 108.800 0.042 0.000 2.155 136 G HA2 -0.280 3.687 3.960 0.012 0.000 0.257 136 G HA3 -0.280 3.690 3.960 0.016 0.000 0.257 136 G C -0.867 174.068 174.900 0.059 0.000 0.983 136 G CA 0.416 45.535 45.100 0.032 0.000 0.676 136 G HN 0.410 8.719 8.290 0.032 0.000 0.528 137 K N -1.010 119.438 120.400 0.079 0.000 2.318 137 K HA 0.274 4.631 4.320 0.061 0.000 0.249 137 K C -1.477 175.163 176.600 0.067 0.000 0.942 137 K CA -1.289 55.042 56.287 0.073 0.000 0.808 137 K CB 2.880 35.430 32.500 0.084 0.000 1.189 137 K HN -0.809 7.440 8.250 0.085 0.053 0.428 138 I N 4.106 124.708 120.570 0.054 0.000 2.337 138 I HA 0.350 4.552 4.170 0.054 0.000 0.285 138 I C -0.879 175.274 176.117 0.061 0.000 1.041 138 I CA -3.296 58.035 61.300 0.051 0.000 1.199 138 I CB 0.218 38.237 38.000 0.033 0.000 1.370 138 I HN 0.502 8.741 8.210 0.047 0.000 0.470 139 P HA -0.225 4.250 4.420 0.092 0.000 0.216 139 P C 0.483 177.823 177.300 0.067 0.000 1.157 139 P CA 2.343 65.509 63.100 0.110 0.000 0.880 139 P CB 0.072 31.908 31.700 0.225 0.000 0.791 140 I N -9.908 110.695 120.570 0.055 0.000 2.614 140 I HA -0.186 4.007 4.170 0.039 0.000 0.258 140 I C 0.500 176.632 176.117 0.026 0.000 1.189 140 I CA 2.648 63.970 61.300 0.037 0.000 1.462 140 I CB -0.367 37.650 38.000 0.029 0.000 1.092 140 I HN -0.097 8.146 8.210 0.055 0.000 0.442 141 L N -0.704 120.535 121.223 0.026 0.000 2.249 141 L HA -0.064 4.286 4.340 0.016 0.000 0.207 141 L C 1.210 178.090 176.870 0.017 0.000 1.090 141 L CA 0.582 55.434 54.840 0.019 0.000 0.802 141 L CB 0.257 42.327 42.059 0.019 0.000 0.947 141 L HN -0.446 7.782 8.230 0.031 0.021 0.453 142 E N 0.000 120.212 120.200 0.021 0.000 2.725 142 E HA 0.000 4.357 4.350 0.012 0.000 0.291 142 E CA 0.000 56.408 56.400 0.013 0.000 0.976 142 E CB 0.000 29.707 29.700 0.011 0.000 0.812 142 E HN 0.000 8.376 8.360 0.027 0.000 0.440