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 2bl6_1_A DATA FIRST_RESID 22 DATA SEQUENCE QTCYNCGKPG HLSSQCRAPK VCFKCKQPGH FSKQCRS 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 22 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 22 Q C 0.000 176.047 176.000 0.079 0.000 1.003 22 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 22 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 23 T N 1.928 116.512 114.554 0.049 0.000 2.856 23 T HA 0.404 4.928 4.350 0.021 -0.162 0.283 23 T C -1.041 173.642 174.700 -0.029 0.000 1.008 23 T CA -0.325 61.780 62.100 0.008 0.000 0.997 23 T CB 1.624 70.478 68.868 -0.022 0.000 0.992 23 T HN 0.123 8.379 8.240 0.027 0.000 0.454 24 C N 5.822 124.981 119.300 -0.235 0.000 2.679 24 C HA -0.046 4.392 4.460 -0.037 0.000 0.417 24 C C 1.536 176.502 174.990 -0.039 0.000 1.302 24 C CA 1.078 59.936 59.018 -0.266 0.000 1.973 24 C CB 0.288 27.539 27.740 -0.814 0.000 2.715 24 C HN 0.254 8.255 8.230 -0.383 0.000 0.628 25 Y N 3.964 124.224 120.300 -0.066 0.000 2.421 25 Y HA -0.272 4.268 4.550 -0.018 0.000 0.292 25 Y C -0.508 175.378 175.900 -0.023 0.000 1.136 25 Y CA 0.994 59.087 58.100 -0.013 0.000 1.255 25 Y CB -0.292 38.205 38.460 0.061 0.000 0.991 25 Y HN -0.113 8.473 8.280 0.510 0.000 0.552 26 N N -3.216 115.070 118.700 -0.690 0.000 2.297 26 N HA -0.001 4.430 4.740 -0.515 0.000 0.247 26 N C 0.765 176.055 175.510 -0.366 0.000 1.138 26 N CA 1.029 53.658 53.050 -0.701 0.000 0.813 26 N CB 2.017 39.760 38.487 -1.241 0.000 1.496 26 N HN -0.636 7.400 8.380 -0.510 0.038 0.480 27 C N -0.546 118.566 119.300 -0.313 0.000 2.432 27 C HA -0.034 4.341 4.460 -0.141 0.000 0.280 27 C C 0.830 175.708 174.990 -0.186 0.000 1.353 27 C CA 0.763 59.658 59.018 -0.205 0.000 1.766 27 C CB -0.135 27.497 27.740 -0.180 0.000 1.924 27 C HN -0.350 7.670 8.230 -0.350 0.000 0.509 28 G N -1.997 106.671 108.800 -0.219 0.000 2.175 28 G HA2 -0.358 3.534 3.960 -0.114 0.000 0.265 28 G HA3 -0.358 3.516 3.960 -0.144 0.000 0.265 28 G C -1.167 173.652 174.900 -0.135 0.000 0.979 28 G CA 0.848 45.856 45.100 -0.153 0.000 0.663 28 G HN 0.128 8.213 8.290 -0.268 0.044 0.533 29 K N 0.958 121.244 120.400 -0.189 0.000 2.144 29 K HA 0.353 4.657 4.320 -0.027 0.000 0.270 29 K C -1.575 175.004 176.600 -0.035 0.000 1.005 29 K CA -2.475 53.767 56.287 -0.074 0.000 0.932 29 K CB 0.255 32.783 32.500 0.047 0.000 1.021 29 K HN -0.191 7.800 8.250 -0.315 0.070 0.462 30 P HA 0.100 4.679 4.420 0.075 -0.114 0.302 30 P C 0.770 178.195 177.300 0.209 0.000 1.301 30 P CA -0.423 62.735 63.100 0.097 0.000 0.745 30 P CB 1.202 32.934 31.700 0.053 0.000 1.331 31 G N -1.620 107.259 108.800 0.132 0.000 2.225 31 G HA2 -0.435 3.561 3.960 0.060 0.000 0.267 31 G HA3 -0.435 3.553 3.960 0.047 0.000 0.267 31 G C -0.905 174.025 174.900 0.050 0.000 1.024 31 G CA 0.679 45.829 45.100 0.082 0.000 0.784 31 G HN 0.384 8.728 8.290 0.089 0.000 0.507 32 H N -0.109 118.970 119.070 0.016 0.000 2.621 32 H HA 0.282 4.854 4.556 0.026 0.000 0.360 32 H C -1.296 174.043 175.328 0.019 0.000 1.163 32 H CA -0.289 55.774 56.048 0.025 0.000 1.194 32 H CB 2.664 32.450 29.762 0.040 0.000 1.649 32 H HN -0.059 8.330 8.280 0.223 0.025 0.532 33 L N -0.550 120.732 121.223 0.098 0.000 2.630 33 L HA 0.264 4.636 4.340 0.054 0.000 0.258 33 L C -0.324 176.573 176.870 0.045 0.000 1.072 33 L CA -0.799 54.071 54.840 0.049 0.000 0.885 33 L CB 3.986 46.048 42.059 0.005 0.000 1.502 33 L HN -0.078 8.195 8.230 0.072 0.000 0.406 34 S N -0.106 115.601 115.700 0.013 0.000 2.571 34 S HA -0.113 4.343 4.470 -0.022 0.000 0.245 34 S C -0.208 174.381 174.600 -0.020 0.000 0.976 34 S CA 2.219 60.411 58.200 -0.014 0.000 0.954 34 S CB 0.205 63.388 63.200 -0.028 0.000 0.756 34 S HN 0.287 8.602 8.310 0.009 0.000 0.535 35 S N -3.841 111.850 115.700 -0.014 0.000 2.604 35 S HA 0.136 4.593 4.470 -0.021 0.000 0.235 35 S C 0.536 175.118 174.600 -0.030 0.000 1.043 35 S CA -0.282 57.905 58.200 -0.022 0.000 0.997 35 S CB 0.496 63.681 63.200 -0.025 0.000 0.956 35 S HN -0.622 7.591 8.310 -0.011 0.091 0.535 36 Q N 1.987 121.759 119.800 -0.047 0.000 2.096 36 Q HA -0.000 4.265 4.340 -0.124 0.000 0.197 36 Q C -0.151 175.846 176.000 -0.005 0.000 0.964 36 Q CA 1.892 57.623 55.803 -0.120 0.000 0.838 36 Q CB 1.441 29.966 28.738 -0.354 0.000 0.906 36 Q HN -0.316 7.815 8.270 -0.025 0.124 0.444 37 C N -3.852 115.518 119.300 0.117 0.000 3.285 37 C HA 0.267 4.830 4.460 0.172 0.000 0.320 37 C C -0.210 174.817 174.990 0.063 0.000 1.411 37 C CA -1.510 57.628 59.018 0.199 0.000 1.429 37 C CB 2.775 30.787 27.740 0.453 0.000 1.812 37 C HN -0.413 7.877 8.230 0.100 0.000 0.454 38 R N 0.169 120.653 120.500 -0.026 0.000 2.139 38 R HA -0.332 3.936 4.340 -0.120 0.000 0.243 38 R C -0.325 175.810 176.300 -0.275 0.000 1.145 38 R CA 3.341 59.324 56.100 -0.195 0.000 0.976 38 R CB 0.070 30.195 30.300 -0.292 0.000 0.866 38 R HN 0.591 8.912 8.270 0.084 0.000 0.449 39 A N -8.184 114.440 122.820 -0.327 0.000 2.612 39 A HA 0.319 4.572 4.320 -0.112 0.000 0.293 39 A C -3.266 174.318 177.584 0.000 0.000 1.075 39 A CA -2.359 49.569 52.037 -0.183 0.000 0.680 39 A CB 1.904 20.751 19.000 -0.256 0.000 1.279 39 A HN -0.555 7.342 8.150 -0.391 0.019 0.411 40 P HA 0.263 4.852 4.420 0.147 -0.081 0.275 40 P C 0.431 177.777 177.300 0.076 0.000 1.266 40 P CA -0.973 62.179 63.100 0.086 0.000 0.793 40 P CB 1.062 32.787 31.700 0.042 0.000 1.074 41 K N -0.008 120.430 120.400 0.062 0.000 2.362 41 K HA -0.319 4.082 4.320 0.134 0.000 0.202 41 K C 2.455 179.040 176.600 -0.025 0.000 1.045 41 K CA 2.056 58.372 56.287 0.049 0.000 0.936 41 K CB -0.708 31.794 32.500 0.003 0.000 0.747 41 K HN 0.361 8.640 8.250 0.047 0.000 0.467 42 V N -2.308 117.530 119.914 -0.125 0.000 2.453 42 V HA -0.360 3.469 4.120 -0.486 0.000 0.252 42 V C 0.721 176.700 176.094 -0.192 0.000 1.068 42 V CA 3.125 65.221 62.300 -0.340 0.000 1.070 42 V CB -0.051 31.514 31.823 -0.430 0.000 0.664 42 V HN -0.123 7.952 8.190 -0.096 0.057 0.461 43 C N -4.319 114.986 119.300 0.007 0.000 3.276 43 C HA 0.075 4.678 4.460 0.239 0.000 0.361 43 C C -1.611 173.508 174.990 0.214 0.000 3.667 43 C CA -1.456 57.652 59.018 0.151 0.000 1.341 43 C CB 1.128 28.955 27.740 0.146 0.000 4.126 43 C HN -0.191 8.010 8.230 0.005 0.033 0.474 44 F N -4.425 115.498 119.950 -0.046 0.000 2.897 44 F HA 0.305 4.479 4.527 -0.589 0.000 0.364 44 F C -0.984 174.580 175.800 -0.394 0.000 0.940 44 F CA 0.245 58.082 58.000 -0.272 0.000 1.106 44 F CB 1.803 40.811 39.000 0.013 0.000 1.034 44 F HN 0.295 8.538 8.300 -0.095 0.000 0.583 45 K N -2.130 117.630 120.400 -1.066 0.000 3.130 45 K HA 0.154 4.151 4.320 -0.539 0.000 0.201 45 K C 0.722 176.992 176.600 -0.551 0.000 1.858 45 K CA 1.225 57.029 56.287 -0.806 0.000 1.442 45 K CB 1.964 33.885 32.500 -0.964 0.000 2.171 45 K HN -0.656 6.935 8.250 -1.097 0.000 0.617 46 C N -2.841 116.105 119.300 -0.590 0.000 2.467 46 C HA 0.154 4.401 4.460 -0.355 0.000 0.279 46 C C -0.017 174.712 174.990 -0.434 0.000 1.347 46 C CA -0.945 57.806 59.018 -0.444 0.000 1.748 46 C CB -0.311 27.169 27.740 -0.433 0.000 1.977 46 C HN 0.316 8.038 8.230 -0.846 0.000 0.501 47 K N -3.145 117.081 120.400 -0.290 0.000 2.905 47 K HA -0.494 3.945 4.320 0.197 0.000 0.256 47 K C -0.890 175.700 176.600 -0.016 0.000 1.008 47 K CA 0.980 57.240 56.287 -0.045 0.000 0.752 47 K CB -2.146 30.304 32.500 -0.083 0.000 1.216 47 K HN -0.332 7.792 8.250 -0.210 0.000 0.479 48 Q N -2.041 117.632 119.800 -0.212 0.000 2.421 48 Q HA 0.116 4.441 4.340 -0.024 0.000 0.255 48 Q C 0.091 176.267 176.000 0.294 0.000 1.013 48 Q CA -1.776 54.020 55.803 -0.012 0.000 0.895 48 Q CB -0.716 27.932 28.738 -0.149 0.000 1.271 48 Q HN -0.230 7.486 8.270 -0.827 0.058 0.460 49 P HA -0.177 4.392 4.420 0.247 0.000 0.220 49 P C -0.477 176.963 177.300 0.234 0.000 1.144 49 P CA 1.861 65.088 63.100 0.212 0.000 0.800 49 P CB 0.196 31.959 31.700 0.104 0.000 0.772 50 G N -5.782 103.053 108.800 0.058 0.000 3.941 50 G HA2 0.121 3.925 3.960 -0.260 0.000 0.222 50 G HA3 0.121 3.599 3.960 -0.803 0.000 0.222 50 G C 0.098 174.656 174.900 -0.571 0.000 1.118 50 G CA 0.087 44.951 45.100 -0.395 0.000 0.880 50 G HN -0.068 8.257 8.290 0.120 0.037 0.546 51 H N 2.036 120.936 119.070 -0.284 0.000 2.456 51 H HA -0.231 4.231 4.556 -0.156 0.000 0.296 51 H C 1.477 176.715 175.328 -0.151 0.000 1.079 51 H CA 2.524 58.478 56.048 -0.158 0.000 1.322 51 H CB -0.689 29.062 29.762 -0.019 0.000 1.388 51 H HN -0.620 7.814 8.280 0.257 0.000 0.538 52 F N -1.458 117.944 119.950 -0.913 0.000 2.134 52 F HA -0.196 3.851 4.527 -0.799 0.000 0.299 52 F C 0.823 176.473 175.800 -0.251 0.000 1.097 52 F CA 2.157 59.763 58.000 -0.657 0.000 1.264 52 F CB -2.037 36.719 39.000 -0.406 0.000 1.001 52 F HN -0.275 7.381 8.300 -1.016 0.034 0.479 53 S N -0.434 115.001 115.700 -0.441 0.000 2.537 53 S HA -0.271 4.188 4.470 -0.017 0.000 0.240 53 S C 0.379 174.900 174.600 -0.132 0.000 0.981 53 S CA 2.289 60.369 58.200 -0.200 0.000 0.948 53 S CB -0.278 62.748 63.200 -0.290 0.000 0.759 53 S HN 0.192 7.765 8.310 -1.228 0.000 0.531 54 K N -4.204 116.110 120.400 -0.144 0.000 2.533 54 K HA 0.258 4.551 4.320 -0.045 0.000 0.202 54 K C -0.716 175.870 176.600 -0.023 0.000 1.096 54 K CA 0.272 56.518 56.287 -0.069 0.000 1.056 54 K CB 0.223 32.681 32.500 -0.070 0.000 0.890 54 K HN -0.343 7.582 8.250 -0.224 0.191 0.552 55 Q N -1.701 118.089 119.800 -0.017 0.000 2.452 55 Q HA 0.027 4.404 4.340 0.061 0.000 0.190 55 Q C -0.230 175.824 176.000 0.090 0.000 0.710 55 Q CA 1.627 57.465 55.803 0.058 0.000 0.917 55 Q CB 2.413 31.233 28.738 0.137 0.000 1.282 55 Q HN -0.084 8.045 8.270 -0.056 0.108 0.447 56 C N -0.672 118.680 119.300 0.086 0.000 2.906 56 C HA 0.185 4.756 4.460 0.184 0.000 0.274 56 C C 0.581 175.646 174.990 0.124 0.000 1.257 56 C CA -0.194 58.923 59.018 0.166 0.000 1.695 56 C CB 0.681 28.588 27.740 0.280 0.000 1.958 56 C HN -0.231 7.991 8.230 -0.013 0.000 0.619 57 R N -1.462 119.098 120.500 0.100 0.000 2.494 57 R HA 0.087 4.474 4.340 0.077 0.000 0.400 57 R C -0.649 175.691 176.300 0.066 0.000 0.856 57 R CA -1.037 55.123 56.100 0.101 0.000 1.112 57 R CB 0.693 31.102 30.300 0.181 0.000 1.697 57 R HN -0.015 8.249 8.270 0.073 0.049 0.544 58 S N 0.000 115.723 115.700 0.038 0.000 2.498 58 S HA 0.000 4.631 4.470 0.006 -0.157 0.327 58 S CA 0.000 58.211 58.200 0.018 0.000 1.107 58 S CB 0.000 63.208 63.200 0.013 0.000 0.593 58 S HN 0.000 8.334 8.310 0.041 0.000 0.517