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 1b9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE CAVELRSPGI SRFRRKIAKR SIKTLEHKRE NAKE 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 C HA 0.000 4.463 4.460 0.005 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 A N 5.135 127.959 122.820 0.006 0.000 3.056 2 A HA 0.206 4.530 4.320 0.007 0.000 0.274 2 A C 0.269 177.858 177.584 0.009 0.000 1.661 2 A CA -0.032 52.009 52.037 0.007 0.000 1.363 2 A CB -0.909 18.095 19.000 0.006 0.000 1.139 2 A HN 0.438 8.591 8.150 0.006 0.000 0.598 3 V N -2.499 117.421 119.914 0.011 0.000 2.719 3 V HA -0.112 4.016 4.120 0.013 0.000 0.252 3 V C -0.535 175.568 176.094 0.016 0.000 1.065 3 V CA 1.465 63.773 62.300 0.014 0.000 1.086 3 V CB 0.517 32.350 31.823 0.017 0.000 0.700 3 V HN -0.520 7.632 8.190 0.010 0.044 0.467 4 E N -2.742 117.467 120.200 0.015 0.000 3.157 4 E HA 0.085 4.445 4.350 0.018 0.000 0.203 4 E C -0.715 175.893 176.600 0.012 0.000 0.982 4 E CA -0.684 55.725 56.400 0.015 0.000 1.217 4 E CB -1.064 28.646 29.700 0.016 0.000 1.123 4 E HN -0.115 8.253 8.360 0.012 0.000 0.457 5 L N -0.554 120.675 121.223 0.010 0.000 2.356 5 L HA 0.036 4.380 4.340 0.008 0.000 0.193 5 L C 1.058 177.933 176.870 0.008 0.000 1.087 5 L CA 2.063 56.908 54.840 0.008 0.000 0.817 5 L CB 0.955 43.018 42.059 0.007 0.000 1.035 5 L HN -0.265 7.971 8.230 0.010 0.000 0.482 6 R N -1.871 118.634 120.500 0.008 0.000 2.167 6 R HA 0.071 4.415 4.340 0.007 0.000 0.195 6 R C 0.077 176.382 176.300 0.009 0.000 1.027 6 R CA 0.149 56.254 56.100 0.007 0.000 1.114 6 R CB 1.429 31.733 30.300 0.005 0.000 1.075 6 R HN 0.133 8.408 8.270 0.008 0.000 0.538 7 S N 1.103 116.809 115.700 0.009 0.000 2.718 7 S HA 0.447 4.924 4.470 0.012 0.000 0.294 7 S C -2.323 172.287 174.600 0.016 0.000 1.157 7 S CA -1.544 56.662 58.200 0.011 0.000 1.121 7 S CB 1.064 64.268 63.200 0.007 0.000 1.015 7 S HN -0.035 8.280 8.310 0.009 0.000 0.479 8 P HA 0.287 5.016 4.420 0.027 -0.292 0.252 8 P C -0.127 177.197 177.300 0.041 0.000 1.727 8 P CA -0.992 62.126 63.100 0.030 0.000 1.134 8 P CB -0.772 30.946 31.700 0.030 0.000 1.876 9 G N 1.606 110.427 108.800 0.036 0.000 2.398 9 G HA2 -0.100 3.879 3.960 0.031 0.000 0.246 9 G HA3 -0.100 3.874 3.960 0.023 0.000 0.246 9 G C 0.247 175.194 174.900 0.079 0.000 1.289 9 G CA -0.438 44.685 45.100 0.038 0.000 0.869 9 G HN -0.410 7.873 8.290 0.027 0.024 0.543 10 I N 1.213 121.858 120.570 0.125 0.000 4.300 10 I HA -0.569 3.893 4.170 0.487 0.000 0.079 10 I C 1.409 177.711 176.117 0.308 0.000 0.562 10 I CA 2.479 63.968 61.300 0.316 0.000 1.126 10 I CB -0.841 37.299 38.000 0.234 0.000 1.002 10 I HN 0.215 8.473 8.210 0.080 0.000 0.174 11 S N -0.042 115.747 115.700 0.148 0.000 2.387 11 S HA -0.396 4.105 4.470 0.053 0.000 0.230 11 S C 1.781 176.427 174.600 0.078 0.000 1.035 11 S CA 3.431 61.679 58.200 0.080 0.000 1.014 11 S CB -0.204 63.026 63.200 0.051 0.000 0.836 11 S HN -0.187 8.091 8.310 0.116 0.102 0.466 12 R N -0.731 119.835 120.500 0.110 0.000 2.148 12 R HA -0.213 4.163 4.340 0.060 0.000 0.227 12 R C 2.084 178.469 176.300 0.142 0.000 1.103 12 R CA 2.621 58.780 56.100 0.098 0.000 0.983 12 R CB 0.064 30.418 30.300 0.089 0.000 0.874 12 R HN -0.767 7.562 8.270 0.120 0.013 0.451 13 F N -1.090 118.861 119.950 0.001 0.000 2.505 13 F HA 0.210 4.738 4.527 0.001 0.000 0.289 13 F C 0.334 176.134 175.800 0.001 0.000 1.101 13 F CA 0.709 58.709 58.000 0.001 0.000 1.446 13 F CB 1.341 40.341 39.000 0.000 0.000 1.123 13 F HN -0.487 7.896 8.300 0.377 0.144 0.564 14 R N 0.555 120.754 120.500 -0.502 0.000 2.096 14 R HA -0.395 3.381 4.340 -0.941 0.000 0.235 14 R C 2.033 178.149 176.300 -0.307 0.000 1.127 14 R CA 3.691 59.458 56.100 -0.554 0.000 0.968 14 R CB -0.709 29.453 30.300 -0.230 0.000 0.861 14 R HN 0.753 8.869 8.270 -0.073 0.109 0.440 15 R N -1.035 119.366 120.500 -0.165 0.000 2.092 15 R HA -0.239 4.046 4.340 -0.091 0.000 0.231 15 R C 2.220 178.460 176.300 -0.100 0.000 1.119 15 R CA 3.358 59.400 56.100 -0.098 0.000 0.970 15 R CB -0.396 29.876 30.300 -0.046 0.000 0.864 15 R HN -0.620 7.568 8.270 -0.120 0.010 0.440 16 K N 0.034 120.370 120.400 -0.107 0.000 2.097 16 K HA -0.218 4.077 4.320 -0.042 0.000 0.206 16 K C 2.484 179.022 176.600 -0.103 0.000 1.049 16 K CA 2.649 58.893 56.287 -0.071 0.000 0.933 16 K CB -0.470 32.015 32.500 -0.024 0.000 0.717 16 K HN -0.340 7.748 8.250 -0.116 0.092 0.442 17 I N -1.256 119.198 120.570 -0.194 0.000 2.202 17 I HA -0.462 3.637 4.170 -0.118 0.000 0.242 17 I C 1.507 177.555 176.117 -0.114 0.000 1.091 17 I CA 3.649 64.845 61.300 -0.172 0.000 1.368 17 I CB -0.178 37.646 38.000 -0.294 0.000 1.058 17 I HN -0.617 7.315 8.210 -0.296 0.100 0.410 18 A N -0.519 122.230 122.820 -0.118 0.000 1.898 18 A HA -0.327 3.955 4.320 -0.065 0.000 0.216 18 A C 1.789 179.344 177.584 -0.047 0.000 1.181 18 A CA 3.315 55.308 52.037 -0.074 0.000 0.620 18 A CB -0.853 18.103 19.000 -0.073 0.000 0.819 18 A HN -0.248 7.809 8.150 -0.155 0.000 0.442 19 K N -2.859 117.513 120.400 -0.046 0.000 2.209 19 K HA -0.314 3.998 4.320 -0.014 0.000 0.204 19 K C 2.523 179.110 176.600 -0.021 0.000 1.048 19 K CA 3.279 59.551 56.287 -0.024 0.000 0.940 19 K CB -0.146 32.340 32.500 -0.022 0.000 0.729 19 K HN 0.397 8.497 8.250 -0.061 0.113 0.451 20 R N -1.357 119.124 120.500 -0.032 0.000 2.100 20 R HA -0.155 4.167 4.340 -0.030 0.000 0.220 20 R C 2.082 178.368 176.300 -0.025 0.000 1.091 20 R CA 2.866 58.948 56.100 -0.030 0.000 0.986 20 R CB 0.002 30.283 30.300 -0.032 0.000 0.888 20 R HN -0.760 7.341 8.270 -0.044 0.143 0.444 21 S N -0.034 115.651 115.700 -0.025 0.000 2.362 21 S HA -0.130 4.332 4.470 -0.014 0.000 0.221 21 S C 2.107 176.706 174.600 -0.001 0.000 1.032 21 S CA 3.039 61.230 58.200 -0.016 0.000 0.973 21 S CB 0.036 63.222 63.200 -0.023 0.000 0.849 21 S HN -0.692 7.598 8.310 -0.034 0.000 0.465 22 I N 1.596 122.165 120.570 -0.001 0.000 2.264 22 I HA -0.524 3.654 4.170 0.013 0.000 0.248 22 I C 0.924 177.069 176.117 0.047 0.000 1.111 22 I CA 3.908 65.217 61.300 0.015 0.000 1.382 22 I CB -0.289 37.714 38.000 0.005 0.000 1.060 22 I HN 0.543 8.642 8.210 -0.012 0.104 0.418 23 K N -0.707 119.724 120.400 0.051 0.000 2.063 23 K HA -0.341 4.237 4.320 0.190 -0.145 0.208 23 K C 2.356 179.058 176.600 0.170 0.000 1.048 23 K CA 3.483 59.841 56.287 0.118 0.000 0.928 23 K CB -0.467 32.043 32.500 0.017 0.000 0.713 23 K HN -0.564 7.689 8.250 0.022 0.010 0.442 24 T N 0.861 115.452 114.554 0.061 0.000 2.788 24 T HA -0.259 4.120 4.350 0.049 0.000 0.268 24 T C 1.234 175.986 174.700 0.087 0.000 1.044 24 T CA 3.452 65.586 62.100 0.056 0.000 1.139 24 T CB -0.457 68.419 68.868 0.013 0.000 0.867 24 T HN -0.590 7.658 8.240 0.025 0.007 0.454 25 L N 0.811 122.072 121.223 0.063 0.000 2.017 25 L HA -0.228 4.131 4.340 0.032 0.000 0.208 25 L C 1.478 178.375 176.870 0.044 0.000 1.073 25 L CA 2.903 57.769 54.840 0.042 0.000 0.745 25 L CB -0.345 41.728 42.059 0.024 0.000 0.894 25 L HN -0.547 7.612 8.230 0.052 0.102 0.432 26 E N -1.899 118.338 120.200 0.063 0.000 2.077 26 E HA -0.266 4.178 4.350 -0.038 -0.117 0.193 26 E C 2.583 179.128 176.600 -0.092 0.000 0.989 26 E CA 2.796 59.188 56.400 -0.012 0.000 0.800 26 E CB 0.209 29.911 29.700 0.004 0.000 0.746 26 E HN -0.291 8.124 8.360 0.092 0.000 0.452 27 H N -3.037 116.030 119.070 -0.006 0.000 2.794 27 H HA 0.024 4.577 4.556 -0.004 0.000 0.256 27 H C -0.633 174.692 175.328 -0.004 0.000 1.637 27 H CA 0.900 56.945 56.048 -0.005 0.000 1.222 27 H CB -1.826 27.933 29.762 -0.005 0.000 1.545 27 H HN -0.207 8.193 8.280 0.324 0.075 0.518 28 K N -0.530 119.896 120.400 0.043 0.000 2.641 28 K HA 0.153 4.498 4.320 0.041 0.000 0.222 28 K C 0.494 177.097 176.600 0.005 0.000 1.474 28 K CA 1.007 57.312 56.287 0.030 0.000 0.873 28 K CB 1.591 34.107 32.500 0.026 0.000 1.817 28 K HN -0.143 8.018 8.250 -0.002 0.088 0.419 29 R N -0.581 119.914 120.500 -0.008 0.000 2.200 29 R HA 0.025 4.360 4.340 -0.008 0.000 0.208 29 R C 2.018 178.302 176.300 -0.027 0.000 1.033 29 R CA 1.693 57.784 56.100 -0.014 0.000 1.000 29 R CB -0.025 30.266 30.300 -0.014 0.000 0.906 29 R HN 0.150 8.414 8.270 -0.010 0.000 0.462 30 E N -1.783 118.387 120.200 -0.049 0.000 2.472 30 E HA -0.007 4.313 4.350 -0.051 0.000 0.196 30 E C -0.495 176.062 176.600 -0.071 0.000 1.033 30 E CA 1.039 57.398 56.400 -0.069 0.000 0.886 30 E CB 0.386 30.021 29.700 -0.109 0.000 0.944 30 E HN -0.590 7.710 8.360 -0.055 0.027 0.492 31 N N -2.050 116.622 118.700 -0.047 0.000 2.535 31 N HA 0.055 4.783 4.740 -0.020 0.000 0.294 31 N C -1.563 173.951 175.510 0.008 0.000 1.408 31 N CA -0.002 53.041 53.050 -0.012 0.000 0.927 31 N CB -0.063 38.445 38.487 0.034 0.000 1.276 31 N HN -0.115 8.198 8.380 -0.034 0.046 0.505 32 A N -1.184 121.635 122.820 -0.002 0.000 2.517 32 A HA 0.171 4.495 4.320 0.007 0.000 0.297 32 A C -1.235 176.348 177.584 -0.002 0.000 1.050 32 A CA -0.107 51.931 52.037 0.003 0.000 0.694 32 A CB 1.326 20.328 19.000 0.003 0.000 1.277 32 A HN -0.404 7.673 8.150 -0.012 0.065 0.400 33 K N 0.509 120.909 120.400 0.000 0.000 1.751 33 K HA -0.223 4.097 4.320 -0.000 0.000 0.134 33 K C -0.541 176.056 176.600 -0.003 0.000 1.167 33 K CA 1.070 57.356 56.287 -0.001 0.000 0.330 33 K CB -0.528 31.971 32.500 -0.002 0.000 0.663 33 K HN 0.325 8.577 8.250 0.003 0.000 0.817 34 E N 0.000 120.197 120.200 -0.005 0.000 2.725 34 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 34 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 34 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 34 E HN 0.000 8.357 8.360 -0.005 0.000 0.440