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 2cpb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FNSLQASATE YIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 1 A HA 0.000 4.322 4.320 0.004 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 E N 0.223 120.426 120.200 0.004 0.000 2.431 2 E HA 0.183 4.535 4.350 0.003 0.000 0.268 2 E C -0.242 176.361 176.600 0.006 0.000 0.953 2 E CA -0.723 55.680 56.400 0.004 0.000 0.810 2 E CB 0.935 30.637 29.700 0.004 0.000 1.369 2 E HN 0.242 8.605 8.360 0.005 0.000 0.440 3 G N -0.362 108.442 108.800 0.006 0.000 2.855 3 G HA2 -0.244 3.720 3.960 0.006 0.000 0.248 3 G HA3 -0.244 3.721 3.960 0.007 0.000 0.248 3 G C -0.229 174.676 174.900 0.009 0.000 1.243 3 G CA -0.457 44.647 45.100 0.007 0.000 0.881 3 G HN 0.196 8.489 8.290 0.005 0.000 0.598 4 D N 0.694 121.100 120.400 0.010 0.000 2.540 4 D HA -0.175 4.472 4.640 0.011 0.000 0.237 4 D C -0.879 175.430 176.300 0.015 0.000 1.181 4 D CA 1.272 55.279 54.000 0.011 0.000 1.119 4 D CB -0.715 40.091 40.800 0.010 0.000 1.119 4 D HN 0.104 8.479 8.370 0.009 0.000 0.498 5 D N 1.610 122.020 120.400 0.017 0.000 3.008 5 D HA 0.409 5.064 4.640 0.025 0.000 0.312 5 D C -0.929 175.388 176.300 0.028 0.000 1.361 5 D CA -2.637 51.377 54.000 0.023 0.000 0.858 5 D CB 0.671 41.484 40.800 0.022 0.000 1.098 5 D HN -0.217 8.127 8.370 0.015 0.035 0.482 6 P HA 0.003 4.440 4.420 0.030 0.000 0.229 6 P C 0.504 177.829 177.300 0.042 0.000 1.160 6 P CA 1.149 64.266 63.100 0.030 0.000 0.777 6 P CB 0.095 31.809 31.700 0.023 0.000 0.814 7 A N -2.014 120.832 122.820 0.043 0.000 1.972 7 A HA -0.181 4.164 4.320 0.042 0.000 0.219 7 A C 1.396 179.037 177.584 0.095 0.000 1.169 7 A CA 2.594 54.662 52.037 0.052 0.000 0.635 7 A CB -0.642 18.382 19.000 0.040 0.000 0.810 7 A HN 0.504 8.627 8.150 0.036 0.049 0.446 8 K N -3.058 117.401 120.400 0.098 0.000 2.314 8 K HA -0.103 4.356 4.320 0.232 0.000 0.198 8 K C 1.579 178.249 176.600 0.116 0.000 1.045 8 K CA 1.910 58.279 56.287 0.137 0.000 0.988 8 K CB -0.168 32.381 32.500 0.081 0.000 0.783 8 K HN -0.676 7.492 8.250 0.069 0.123 0.484 9 A N 0.749 123.616 122.820 0.078 0.000 1.828 9 A HA -0.267 4.075 4.320 0.038 0.000 0.215 9 A C 1.768 179.403 177.584 0.086 0.000 1.203 9 A CA 2.841 54.914 52.037 0.059 0.000 0.614 9 A CB -1.074 17.951 19.000 0.041 0.000 0.844 9 A HN -0.567 7.476 8.150 0.067 0.147 0.445 10 A N -1.936 120.940 122.820 0.093 0.000 1.997 10 A HA -0.274 4.093 4.320 0.078 0.000 0.221 10 A C 1.886 179.579 177.584 0.182 0.000 1.172 10 A CA 2.831 54.929 52.037 0.102 0.000 0.645 10 A CB -0.670 18.373 19.000 0.073 0.000 0.813 10 A HN -0.522 7.675 8.150 0.077 0.000 0.454 11 F N -1.682 118.271 119.950 0.006 0.000 2.149 11 F HA -0.194 4.337 4.527 0.007 0.000 0.294 11 F C 1.866 177.669 175.800 0.005 0.000 1.095 11 F CA 0.048 58.051 58.000 0.006 0.000 1.276 11 F CB -0.079 38.924 39.000 0.004 0.000 1.023 11 F HN -0.519 7.820 8.300 0.275 0.125 0.480 12 N N -0.525 118.185 118.700 0.016 0.000 2.309 12 N HA -0.270 4.308 4.740 -0.270 0.000 0.182 12 N C 2.644 178.138 175.510 -0.026 0.000 1.018 12 N CA 2.892 55.873 53.050 -0.116 0.000 0.876 12 N CB 0.381 38.814 38.487 -0.091 0.000 0.972 12 N HN 0.172 8.532 8.380 0.085 0.072 0.434 13 S N 1.337 117.060 115.700 0.039 0.000 2.383 13 S HA -0.393 4.091 4.470 0.023 0.000 0.229 13 S C 1.436 176.065 174.600 0.048 0.000 1.030 13 S CA 3.455 61.680 58.200 0.042 0.000 1.002 13 S CB -0.302 62.932 63.200 0.057 0.000 0.829 13 S HN 0.420 8.650 8.310 0.071 0.123 0.467 14 L N 0.475 121.747 121.223 0.082 0.000 2.263 14 L HA -0.192 4.200 4.340 0.087 0.000 0.216 14 L C 0.869 177.767 176.870 0.047 0.000 1.111 14 L CA 2.017 56.910 54.840 0.089 0.000 0.773 14 L CB -0.479 41.675 42.059 0.159 0.000 0.906 14 L HN -0.661 7.625 8.230 0.121 0.017 0.439 15 Q N -2.219 117.584 119.800 0.005 0.000 2.187 15 Q HA -0.178 4.152 4.340 -0.017 0.000 0.199 15 Q C 2.219 178.216 176.000 -0.005 0.000 0.957 15 Q CA 2.306 58.098 55.803 -0.020 0.000 0.857 15 Q CB 0.315 29.017 28.738 -0.060 0.000 0.929 15 Q HN -0.152 7.940 8.270 -0.008 0.174 0.453 16 A N 0.344 123.167 122.820 0.004 0.000 2.067 16 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 16 A C 1.876 179.472 177.584 0.021 0.000 1.158 16 A CA 2.346 54.387 52.037 0.007 0.000 0.661 16 A CB -0.871 18.134 19.000 0.008 0.000 0.801 16 A HN -0.046 7.986 8.150 0.005 0.121 0.452 17 S N -0.249 115.474 115.700 0.039 0.000 2.420 17 S HA -0.396 4.099 4.470 0.042 0.000 0.237 17 S C 1.506 176.160 174.600 0.090 0.000 1.023 17 S CA 3.848 62.085 58.200 0.061 0.000 0.991 17 S CB -0.531 62.723 63.200 0.090 0.000 0.792 17 S HN -0.382 7.809 8.310 0.039 0.143 0.488 18 A N 1.530 124.395 122.820 0.075 0.000 1.997 18 A HA -0.371 4.034 4.320 0.142 0.000 0.221 18 A C 1.593 179.219 177.584 0.070 0.000 1.172 18 A CA 2.870 54.956 52.037 0.081 0.000 0.645 18 A CB -1.034 17.967 19.000 0.002 0.000 0.813 18 A HN -0.592 7.539 8.150 0.044 0.045 0.454 19 T N -0.367 114.193 114.554 0.011 0.000 2.720 19 T HA -0.495 3.835 4.350 -0.033 0.000 0.268 19 T C 1.835 176.448 174.700 -0.146 0.000 1.037 19 T CA 4.417 66.493 62.100 -0.040 0.000 1.144 19 T CB -0.678 68.174 68.868 -0.028 0.000 0.864 19 T HN 0.031 8.139 8.240 0.014 0.140 0.444 20 E N 1.101 121.192 120.200 -0.180 0.000 2.233 20 E HA -0.392 3.675 4.350 -0.472 0.000 0.199 20 E C 2.061 178.012 176.600 -1.081 0.000 1.004 20 E CA 3.000 59.105 56.400 -0.492 0.000 0.819 20 E CB -1.148 28.381 29.700 -0.285 0.000 0.738 20 E HN 0.233 8.439 8.360 -0.071 0.112 0.478 21 Y N -1.602 118.397 120.300 -0.502 0.000 2.301 21 Y HA -0.159 4.114 4.550 -0.462 0.000 0.295 21 Y C 1.897 177.617 175.900 -0.301 0.000 1.119 21 Y CA 3.011 60.879 58.100 -0.387 0.000 1.162 21 Y CB 0.856 39.225 38.460 -0.152 0.000 1.046 21 Y HN -0.592 7.524 8.280 -0.016 0.154 0.538 22 I N -2.117 118.410 120.570 -0.071 0.000 2.493 22 I HA -0.479 3.675 4.170 -0.027 0.000 0.254 22 I C 1.808 177.891 176.117 -0.057 0.000 1.160 22 I CA 2.829 64.099 61.300 -0.051 0.000 1.445 22 I CB -0.107 37.873 38.000 -0.033 0.000 1.086 22 I HN -0.725 7.377 8.210 -0.046 0.080 0.433 23 G N -1.480 107.224 108.800 -0.159 0.000 2.402 23 G HA2 -0.164 3.847 3.960 0.085 0.000 0.216 23 G HA3 -0.164 3.744 3.960 -0.087 0.000 0.216 23 G C 1.331 176.341 174.900 0.183 0.000 1.162 23 G CA 1.716 46.803 45.100 -0.021 0.000 0.777 23 G HN 0.264 8.337 8.290 -0.308 0.032 0.539 24 Y N -0.406 119.928 120.300 0.058 0.000 2.578 24 Y HA -0.037 4.556 4.550 0.072 0.000 0.297 24 Y C 0.808 176.751 175.900 0.073 0.000 1.176 24 Y CA -2.584 55.549 58.100 0.055 0.000 1.315 24 Y CB -1.993 36.466 38.460 -0.002 0.000 1.031 24 Y HN -0.707 7.273 8.280 -0.500 0.000 0.524 25 A N 1.402 124.312 122.820 0.150 0.000 1.892 25 A HA -0.316 4.029 4.320 0.041 0.000 0.218 25 A C 1.489 179.087 177.584 0.024 0.000 1.188 25 A CA 3.498 55.550 52.037 0.027 0.000 0.631 25 A CB -0.814 18.123 19.000 -0.106 0.000 0.822 25 A HN -0.635 7.370 8.150 0.097 0.204 0.447 26 W N -1.997 119.343 121.300 0.066 0.000 2.358 26 W HA -0.455 4.228 4.660 0.037 0.000 0.303 26 W C 1.549 178.096 176.519 0.048 0.000 1.208 26 W CA 3.202 60.576 57.345 0.049 0.000 1.274 26 W CB -0.175 29.311 29.460 0.044 0.000 1.138 26 W HN -0.582 7.758 8.180 0.267 0.000 0.515 27 A N -1.842 121.165 122.820 0.312 0.000 1.972 27 A HA -0.375 4.047 4.320 0.169 0.000 0.219 27 A C 1.978 179.641 177.584 0.131 0.000 1.169 27 A CA 2.759 54.907 52.037 0.184 0.000 0.635 27 A CB -0.815 18.262 19.000 0.129 0.000 0.810 27 A HN -0.009 8.263 8.150 0.337 0.080 0.446 28 M N -1.142 118.533 119.600 0.125 0.000 2.229 28 M HA -0.235 4.286 4.480 0.067 0.000 0.264 28 M C 1.825 178.162 176.300 0.061 0.000 1.063 28 M CA 1.846 57.193 55.300 0.078 0.000 1.114 28 M CB -0.452 32.187 32.600 0.066 0.000 1.387 28 M HN -0.010 8.245 8.290 0.152 0.126 0.420 29 V N -0.210 119.749 119.914 0.076 0.000 2.358 29 V HA -0.412 3.726 4.120 0.030 0.000 0.246 29 V C 2.057 178.215 176.094 0.106 0.000 1.047 29 V CA 4.392 66.736 62.300 0.073 0.000 1.035 29 V CB -0.796 31.075 31.823 0.080 0.000 0.658 29 V HN -0.318 7.806 8.190 0.099 0.126 0.452 30 V N 0.269 120.267 119.914 0.140 0.000 2.358 30 V HA -0.409 3.774 4.120 0.105 0.000 0.246 30 V C 2.003 178.134 176.094 0.062 0.000 1.047 30 V CA 3.976 66.340 62.300 0.105 0.000 1.035 30 V CB -0.822 31.064 31.823 0.105 0.000 0.658 30 V HN -0.174 8.038 8.190 0.177 0.084 0.452 31 V N 0.841 120.788 119.914 0.054 0.000 2.255 31 V HA -0.526 3.605 4.120 0.020 0.000 0.247 31 V C 1.652 177.758 176.094 0.021 0.000 1.051 31 V CA 5.059 67.376 62.300 0.029 0.000 1.018 31 V CB -0.070 31.768 31.823 0.026 0.000 0.641 31 V HN 0.263 8.309 8.190 0.070 0.186 0.445 32 I N -1.054 119.532 120.570 0.026 0.000 2.118 32 I HA -0.622 3.554 4.170 0.009 0.000 0.241 32 I C 1.694 177.823 176.117 0.019 0.000 1.070 32 I CA 4.352 65.663 61.300 0.018 0.000 1.327 32 I CB -0.435 37.576 38.000 0.018 0.000 1.034 32 I HN -0.152 8.080 8.210 0.035 0.000 0.405 33 V N -0.930 119.003 119.914 0.031 0.000 2.295 33 V HA -0.452 3.684 4.120 0.028 0.000 0.246 33 V C 2.280 178.387 176.094 0.022 0.000 1.049 33 V CA 3.149 65.468 62.300 0.031 0.000 1.024 33 V CB -1.405 30.444 31.823 0.044 0.000 0.648 33 V HN -0.344 7.871 8.190 0.042 0.000 0.447 34 G N -1.188 107.624 108.800 0.020 0.000 2.446 34 G HA2 -0.374 3.594 3.960 0.012 0.000 0.217 34 G HA3 -0.374 3.591 3.960 0.008 0.000 0.217 34 G C 0.616 175.517 174.900 0.002 0.000 1.168 34 G CA 2.228 47.335 45.100 0.011 0.000 0.771 34 G HN 0.388 8.519 8.290 0.025 0.174 0.551 35 A N 2.182 124.998 122.820 -0.006 0.000 1.851 35 A HA -0.324 3.971 4.320 -0.041 0.000 0.216 35 A C 2.007 179.585 177.584 -0.010 0.000 1.195 35 A CA 3.387 55.411 52.037 -0.022 0.000 0.622 35 A CB -0.743 18.242 19.000 -0.025 0.000 0.831 35 A HN 0.600 8.640 8.150 -0.001 0.109 0.444 36 T N 1.310 115.865 114.554 0.002 0.000 2.653 36 T HA -0.446 3.909 4.350 0.009 0.000 0.268 36 T C 2.257 176.970 174.700 0.020 0.000 1.035 36 T CA 4.572 66.678 62.100 0.011 0.000 1.154 36 T CB -0.373 68.503 68.868 0.014 0.000 0.862 36 T HN -0.207 8.036 8.240 0.003 0.000 0.441 37 I N -0.273 120.309 120.570 0.021 0.000 2.163 37 I HA -0.381 3.807 4.170 0.030 0.000 0.240 37 I C 1.972 178.116 176.117 0.044 0.000 1.081 37 I CA 3.030 64.347 61.300 0.028 0.000 1.353 37 I CB -0.879 37.134 38.000 0.022 0.000 1.054 37 I HN -0.160 8.061 8.210 0.017 -0.000 0.407 38 G N 0.123 108.946 108.800 0.038 0.000 2.476 38 G HA2 -0.369 3.649 3.960 0.096 0.000 0.218 38 G HA3 -0.369 3.609 3.960 0.029 0.000 0.218 38 G C 1.446 176.417 174.900 0.117 0.000 1.164 38 G CA 2.296 47.437 45.100 0.068 0.000 0.768 38 G HN 0.338 8.529 8.290 0.020 0.111 0.560 39 I N 0.731 121.333 120.570 0.054 0.000 2.381 39 I HA -0.569 3.644 4.170 0.072 0.000 0.255 39 I C 1.578 177.779 176.117 0.139 0.000 1.140 39 I CA 3.233 64.580 61.300 0.078 0.000 1.404 39 I CB -0.334 37.685 38.000 0.031 0.000 1.075 39 I HN 0.422 8.641 8.210 0.015 0.000 0.433 40 K N 0.182 120.649 120.400 0.112 0.000 2.019 40 K HA -0.138 4.240 4.320 0.096 0.000 0.209 40 K C 1.881 178.561 176.600 0.133 0.000 1.032 40 K CA 3.111 59.460 56.287 0.103 0.000 0.947 40 K CB 0.280 32.820 32.500 0.067 0.000 0.757 40 K HN -0.542 7.598 8.250 0.088 0.164 0.444 41 L N -1.811 119.484 121.223 0.121 0.000 2.051 41 L HA -0.407 3.993 4.340 0.100 0.000 0.214 41 L C 2.343 179.335 176.870 0.203 0.000 1.076 41 L CA 3.358 58.270 54.840 0.119 0.000 0.758 41 L CB -0.911 41.180 42.059 0.053 0.000 0.890 41 L HN -0.539 7.748 8.230 0.096 0.000 0.433 42 F N -1.380 118.623 119.950 0.089 0.000 2.161 42 F HA -0.402 4.232 4.527 0.178 0.000 0.300 42 F C 0.633 176.508 175.800 0.124 0.000 1.089 42 F CA 3.480 61.554 58.000 0.123 0.000 1.282 42 F CB 0.435 39.479 39.000 0.074 0.000 1.010 42 F HN 0.502 8.871 8.300 0.331 0.130 0.485 43 K N -2.963 117.571 120.400 0.223 0.000 2.099 43 K HA -0.174 4.188 4.320 0.070 0.000 0.203 43 K C 2.247 178.883 176.600 0.060 0.000 1.047 43 K CA 1.717 58.074 56.287 0.117 0.000 0.963 43 K CB 0.670 33.254 32.500 0.140 0.000 0.759 43 K HN -0.412 7.871 8.250 0.270 0.129 0.451 44 K N -1.861 118.596 120.400 0.095 0.000 2.362 44 K HA -0.206 4.147 4.320 0.055 0.000 0.200 44 K C 0.453 177.129 176.600 0.125 0.000 1.046 44 K CA 1.934 58.273 56.287 0.086 0.000 0.952 44 K CB -0.133 32.420 32.500 0.089 0.000 0.753 44 K HN 0.274 8.478 8.250 0.120 0.119 0.466 45 F N -0.789 119.123 119.950 -0.063 0.000 2.954 45 F HA 0.018 4.509 4.527 -0.061 0.000 0.300 45 F C -1.143 174.576 175.800 -0.135 0.000 1.206 45 F CA -1.615 56.330 58.000 -0.091 0.000 1.345 45 F CB -1.082 37.857 39.000 -0.101 0.000 1.206 45 F HN -0.125 8.159 8.300 0.194 0.132 0.537 46 T N -1.099 113.324 114.554 -0.220 0.000 3.182 46 T HA 0.090 4.200 4.350 -0.400 0.000 0.244 46 T C 0.615 175.177 174.700 -0.230 0.000 0.981 46 T CA 0.855 62.789 62.100 -0.276 0.000 1.182 46 T CB 1.150 69.919 68.868 -0.165 0.000 1.043 46 T HN -0.531 7.556 8.240 -0.087 0.100 0.424 47 S N -0.496 115.126 115.700 -0.131 0.000 2.733 47 S HA 0.076 4.476 4.470 -0.118 0.000 0.247 47 S C -0.712 173.856 174.600 -0.054 0.000 1.043 47 S CA -0.324 57.820 58.200 -0.094 0.000 1.066 47 S CB 0.215 63.376 63.200 -0.065 0.000 1.045 47 S HN -0.178 8.076 8.310 -0.093 0.000 0.586 48 K N -0.379 120.003 120.400 -0.030 0.000 2.168 48 K HA -0.336 4.105 4.320 0.038 -0.098 0.446 48 K C -0.750 175.854 176.600 0.006 0.000 1.612 48 K CA 1.423 57.718 56.287 0.013 0.000 0.959 48 K CB -0.825 31.692 32.500 0.029 0.000 1.350 48 K HN -0.780 7.447 8.250 -0.039 0.000 0.820 49 A N -0.987 121.842 122.820 0.016 0.000 2.370 49 A HA 0.085 4.409 4.320 0.007 0.000 0.238 49 A C -0.152 177.436 177.584 0.005 0.000 1.289 49 A CA -0.185 51.858 52.037 0.010 0.000 0.885 49 A CB 0.250 19.259 19.000 0.015 0.000 0.961 49 A HN 0.241 8.407 8.150 0.026 0.000 0.499 50 S N 0.000 115.701 115.700 0.001 0.000 0.000 50 S HA 0.000 4.467 4.470 -0.006 0.000 0.000 50 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 50 S CB 0.000 63.197 63.200 -0.005 0.000 0.000 50 S HN 0.000 8.206 8.310 0.000 0.104 0.000