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 2kgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFECVFSCDI KKEGKPCKPK GEKKCTGGWR CKIKLCLKI 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 I HA 0.000 3.997 4.170 -0.288 0.000 0.288 1 I C 0.000 176.052 176.117 -0.109 0.000 1.063 1 I CA 0.000 61.186 61.300 -0.191 0.000 1.566 1 I CB 0.000 37.878 38.000 -0.203 0.000 1.214 2 F N 5.371 125.328 119.950 0.010 0.000 2.662 2 F HA 0.237 4.778 4.527 0.023 0.000 0.365 2 F C -0.161 175.664 175.800 0.042 0.000 1.222 2 F CA -1.573 56.444 58.000 0.029 0.000 1.315 2 F CB -1.989 37.033 39.000 0.038 0.000 1.711 2 F HN 0.392 8.108 8.300 -0.972 0.000 0.651 3 E N 0.712 120.990 120.200 0.130 0.000 3.848 3 E HA -0.628 3.758 4.350 0.059 0.000 0.326 3 E C 0.885 177.556 176.600 0.118 0.000 1.382 3 E CA 2.731 59.191 56.400 0.101 0.000 1.859 3 E CB -1.045 28.716 29.700 0.101 0.000 1.665 3 E HN 0.594 8.903 8.360 0.080 0.099 0.299 4 C N -0.691 118.700 119.300 0.152 0.000 2.407 4 C HA -0.554 3.971 4.460 0.109 0.000 0.184 4 C C 0.459 175.517 174.990 0.114 0.000 1.010 4 C CA 2.241 61.344 59.018 0.140 0.000 1.584 4 C CB 0.041 27.891 27.740 0.183 0.000 1.676 4 C HN -0.166 8.128 8.230 0.174 0.041 0.565 5 V N -0.850 119.146 119.914 0.136 0.000 3.359 5 V HA 0.059 4.238 4.120 0.097 0.000 0.204 5 V C -0.719 175.497 176.094 0.204 0.000 1.410 5 V CA 0.718 63.089 62.300 0.118 0.000 1.303 5 V CB 2.149 34.014 31.823 0.071 0.000 1.198 5 V HN -0.044 8.246 8.190 0.166 0.000 0.531 6 F N 0.275 120.246 119.950 0.034 0.000 2.890 6 F HA -0.413 4.144 4.527 0.051 0.000 0.333 6 F C -0.932 174.882 175.800 0.022 0.000 1.012 6 F CA 0.662 58.683 58.000 0.035 0.000 1.090 6 F CB -1.431 37.586 39.000 0.028 0.000 1.281 6 F HN -0.695 7.695 8.300 0.150 0.000 0.786 7 S N 0.464 116.156 115.700 -0.014 0.000 2.575 7 S HA 0.025 4.539 4.470 0.074 0.000 0.215 7 S C 0.637 175.157 174.600 -0.133 0.000 0.966 7 S CA 1.044 59.237 58.200 -0.012 0.000 0.911 7 S CB 0.447 63.645 63.200 -0.004 0.000 0.780 7 S HN 0.250 8.541 8.310 -0.033 0.000 0.514 8 C N -2.039 117.022 119.300 -0.398 0.000 4.663 8 C HA -0.376 3.638 4.460 -0.743 0.000 0.272 8 C C -1.798 173.058 174.990 -0.223 0.000 1.566 8 C CA 1.097 59.829 59.018 -0.476 0.000 1.735 8 C CB -0.659 26.866 27.740 -0.360 0.000 1.857 8 C HN -0.080 7.732 8.230 -0.526 0.103 0.674 9 D N -2.262 118.047 120.400 -0.151 0.000 2.400 9 D HA -0.090 4.509 4.640 -0.069 0.000 0.238 9 D C 1.625 177.872 176.300 -0.089 0.000 1.157 9 D CA 1.035 54.983 54.000 -0.088 0.000 0.889 9 D CB 0.390 41.156 40.800 -0.056 0.000 1.199 9 D HN -0.531 7.614 8.370 -0.147 0.137 0.436 10 I N 1.977 122.511 120.570 -0.059 0.000 2.530 10 I HA -0.414 3.724 4.170 -0.053 0.000 0.257 10 I C 0.732 176.826 176.117 -0.038 0.000 1.179 10 I CA 3.127 64.399 61.300 -0.046 0.000 1.440 10 I CB 0.324 38.306 38.000 -0.030 0.000 1.087 10 I HN 0.538 8.719 8.210 -0.048 0.000 0.440 11 K N -1.583 118.796 120.400 -0.035 0.000 2.436 11 K HA 0.063 4.372 4.320 -0.018 0.000 0.198 11 K C 0.903 177.491 176.600 -0.020 0.000 1.174 11 K CA 1.320 57.594 56.287 -0.022 0.000 0.951 11 K CB 0.249 32.740 32.500 -0.014 0.000 1.040 11 K HN -0.139 8.038 8.250 -0.038 0.050 0.536 12 K N -1.717 118.665 120.400 -0.031 0.000 2.217 12 K HA -0.140 4.178 4.320 -0.004 0.000 0.202 12 K C 0.640 177.221 176.600 -0.032 0.000 1.051 12 K CA 1.741 58.015 56.287 -0.023 0.000 0.952 12 K CB 0.000 32.484 32.500 -0.027 0.000 0.736 12 K HN -0.151 8.076 8.250 -0.039 0.000 0.453 13 E N -2.426 117.726 120.200 -0.081 0.000 2.892 13 E HA 0.148 4.477 4.350 -0.035 0.000 0.160 13 E C -1.220 175.337 176.600 -0.071 0.000 0.783 13 E CA -1.526 54.810 56.400 -0.106 0.000 0.983 13 E CB 3.017 32.519 29.700 -0.330 0.000 1.958 13 E HN -0.168 8.025 8.360 -0.097 0.109 0.371 14 G N -1.034 107.718 108.800 -0.080 0.000 2.580 14 G HA2 -0.243 3.864 3.960 -0.052 0.000 0.204 14 G HA3 -0.243 3.924 3.960 -0.039 -0.231 0.204 14 G C -1.466 173.427 174.900 -0.011 0.000 1.107 14 G CA 0.123 45.196 45.100 -0.044 0.000 0.881 14 G HN 0.242 8.466 8.290 -0.110 0.000 0.497 15 K N -4.453 115.953 120.400 0.010 0.000 3.957 15 K HA 0.197 4.528 4.320 0.018 0.000 0.464 15 K C -3.266 173.386 176.600 0.086 0.000 1.065 15 K CA -1.514 54.792 56.287 0.032 0.000 0.865 15 K CB -0.800 31.714 32.500 0.024 0.000 1.556 15 K HN -0.732 7.635 8.250 0.008 -0.112 0.597 16 P HA 0.150 4.843 4.420 0.221 -0.141 0.274 16 P C -1.646 175.790 177.300 0.226 0.000 1.291 16 P CA 0.508 63.689 63.100 0.135 0.000 0.815 16 P CB -1.436 30.272 31.700 0.014 0.000 0.897 17 C N 5.324 124.913 119.300 0.480 0.000 3.205 17 C HA 0.257 5.193 4.460 0.794 0.000 0.372 17 C C -1.809 173.609 174.990 0.715 0.000 1.892 17 C CA -2.483 56.956 59.018 0.703 0.000 1.516 17 C CB 5.079 33.184 27.740 0.609 0.000 2.371 17 C HN 0.808 9.250 8.230 0.509 0.093 0.468 18 K N -1.486 119.084 120.400 0.283 0.000 2.449 18 K HA 0.440 4.584 4.320 -0.293 0.000 0.257 18 K C -2.762 173.239 176.600 -0.998 0.000 0.989 18 K CA -2.899 53.169 56.287 -0.365 0.000 0.916 18 K CB -0.909 31.202 32.500 -0.648 0.000 1.136 18 K HN 0.402 8.898 8.250 0.411 0.000 0.439 19 P HA -0.202 1.890 4.420 -3.881 0.000 0.257 19 P C -1.170 175.635 177.300 -0.825 0.000 1.227 19 P CA 0.154 62.157 63.100 -1.827 0.000 0.981 19 P CB -0.269 30.887 31.700 -0.907 0.000 1.044 20 K N 5.475 125.517 120.400 -0.596 0.000 2.253 20 K HA -0.072 4.087 4.320 -0.268 0.000 0.277 20 K C 0.707 177.235 176.600 -0.121 0.000 1.053 20 K CA -0.415 55.720 56.287 -0.253 0.000 0.892 20 K CB 0.458 32.879 32.500 -0.132 0.000 1.102 20 K HN -0.200 7.634 8.250 -0.694 0.000 0.469 21 G N 5.526 114.254 108.800 -0.120 0.000 2.176 21 G HA2 -0.247 3.675 3.960 -0.063 0.000 0.232 21 G HA3 -0.247 3.698 3.960 -0.025 0.000 0.232 21 G C -1.054 173.810 174.900 -0.060 0.000 0.986 21 G CA -0.125 44.938 45.100 -0.063 0.000 0.643 21 G HN 0.330 8.527 8.290 -0.155 0.000 0.522 22 E N 0.495 120.632 120.200 -0.105 0.000 2.277 22 E HA 0.209 4.538 4.350 -0.036 0.000 0.274 22 E C -0.049 176.472 176.600 -0.132 0.000 1.022 22 E CA -0.437 55.908 56.400 -0.092 0.000 0.853 22 E CB 1.069 30.708 29.700 -0.102 0.000 1.086 22 E HN -0.169 8.018 8.360 -0.172 0.070 0.397 23 K N 2.209 122.548 120.400 -0.102 0.000 2.354 23 K HA 0.075 4.324 4.320 -0.118 0.000 0.194 23 K C 0.718 177.237 176.600 -0.136 0.000 1.045 23 K CA 0.895 57.118 56.287 -0.107 0.000 1.026 23 K CB 0.410 32.871 32.500 -0.064 0.000 0.866 23 K HN 0.350 8.559 8.250 -0.069 0.000 0.530 24 K N -1.606 118.703 120.400 -0.150 0.000 2.262 24 K HA 0.061 4.295 4.320 -0.142 0.000 0.200 24 K C 0.126 176.466 176.600 -0.433 0.000 1.058 24 K CA 1.142 57.322 56.287 -0.177 0.000 0.974 24 K CB 1.572 34.036 32.500 -0.060 0.000 0.910 24 K HN -0.134 8.366 8.250 -0.127 -0.327 0.484 25 C N 1.081 120.085 119.300 -0.492 0.000 2.593 25 C HA -0.144 3.137 4.460 -1.965 0.000 0.409 25 C C -1.052 173.334 174.990 -1.007 0.000 1.304 25 C CA 1.804 60.233 59.018 -0.981 0.000 2.007 25 C CB 0.279 27.842 27.740 -0.295 0.000 2.614 25 C HN 0.130 8.602 8.230 -0.270 -0.403 0.585 26 T N 3.995 117.602 114.554 -1.579 0.000 2.905 26 T HA 0.076 4.092 4.350 -0.557 0.000 0.283 26 T C -0.712 173.691 174.700 -0.496 0.000 1.031 26 T CA -1.395 60.219 62.100 -0.809 0.000 1.002 26 T CB 2.518 71.083 68.868 -0.505 0.000 1.200 26 T HN -0.471 5.860 8.240 -3.181 0.000 0.560 27 G N -2.226 106.476 108.800 -0.165 0.000 2.398 27 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.246 27 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.246 27 G C -0.389 174.792 174.900 0.468 0.000 1.289 27 G CA 0.146 45.290 45.100 0.074 0.000 0.869 27 G HN -0.113 8.074 8.290 -0.171 0.000 0.543 28 G N 2.993 112.208 108.800 0.693 0.000 2.140 28 G HA2 -0.314 3.852 3.960 0.342 0.000 0.211 28 G HA3 -0.314 3.897 3.960 0.418 0.000 0.211 28 G C -1.076 174.132 174.900 0.515 0.000 1.013 28 G CA -0.258 45.149 45.100 0.512 0.000 0.705 28 G HN -0.191 8.577 8.290 0.796 0.000 0.508 29 W N -1.190 120.248 121.300 0.229 0.000 2.429 29 W HA 0.255 4.998 4.660 0.138 0.000 0.314 29 W C -1.191 175.471 176.519 0.237 0.000 1.062 29 W CA -2.688 54.778 57.345 0.201 0.000 1.211 29 W CB 0.941 30.522 29.460 0.201 0.000 1.305 29 W HN -0.492 8.108 8.180 0.700 0.000 0.476 30 R N 4.081 124.739 120.500 0.264 0.000 2.210 30 R HA 0.374 5.139 4.340 0.180 -0.317 0.338 30 R C 0.456 176.836 176.300 0.133 0.000 1.062 30 R CA -0.657 55.540 56.100 0.161 0.000 0.902 30 R CB 0.082 30.411 30.300 0.050 0.000 1.050 30 R HN 0.851 9.074 8.270 0.127 0.123 0.461 31 C N 6.880 126.221 119.300 0.068 0.000 2.648 31 C HA -0.118 4.547 4.460 0.022 -0.193 0.415 31 C C -0.629 174.343 174.990 -0.031 0.000 1.366 31 C CA 1.738 60.727 59.018 -0.049 0.000 1.756 31 C CB 0.042 27.606 27.740 -0.292 0.000 2.549 31 C HN 0.675 9.253 8.230 0.077 -0.302 0.597 32 K N 7.059 127.451 120.400 -0.014 0.000 2.701 32 K HA 0.242 4.549 4.320 -0.022 0.000 0.212 32 K C -0.520 176.072 176.600 -0.014 0.000 1.035 32 K CA -1.298 54.980 56.287 -0.014 0.000 1.048 32 K CB 0.260 32.757 32.500 -0.006 0.000 1.234 32 K HN 0.795 8.938 8.250 0.003 0.110 0.540 33 I N 2.339 122.894 120.570 -0.026 0.000 4.588 33 I HA -0.653 3.501 4.170 -0.027 0.000 0.053 33 I C 0.397 176.505 176.117 -0.015 0.000 0.617 33 I CA 3.493 64.781 61.300 -0.021 0.000 0.853 33 I CB -0.960 37.033 38.000 -0.013 0.000 0.779 33 I HN 0.540 8.728 8.210 -0.037 0.000 0.163 34 K N -1.918 118.481 120.400 -0.002 0.000 2.141 34 K HA -0.020 4.304 4.320 0.006 0.000 0.202 34 K C 0.092 176.706 176.600 0.023 0.000 1.045 34 K CA 1.712 58.005 56.287 0.010 0.000 0.971 34 K CB 1.431 33.940 32.500 0.016 0.000 0.795 34 K HN 0.136 8.294 8.250 -0.000 0.091 0.459 35 L N -7.590 113.655 121.223 0.037 0.000 2.828 35 L HA 0.451 4.835 4.340 0.073 0.000 0.264 35 L C -1.858 175.084 176.870 0.120 0.000 1.106 35 L CA -1.723 53.167 54.840 0.082 0.000 0.955 35 L CB 2.370 44.495 42.059 0.110 0.000 1.558 35 L HN -0.689 7.559 8.230 0.029 0.000 0.386 36 C N -0.370 119.078 119.300 0.247 0.000 2.415 36 C HA 0.120 4.890 4.460 0.295 -0.133 0.369 36 C C -1.013 174.211 174.990 0.391 0.000 1.279 36 C CA 0.350 59.613 59.018 0.409 0.000 1.886 36 C CB 0.028 28.169 27.740 0.668 0.000 2.468 36 C HN 0.470 8.860 8.230 0.268 0.000 0.553 37 L N 6.477 127.797 121.223 0.160 0.000 2.377 37 L HA 0.305 4.485 4.340 -0.267 0.000 0.270 37 L C -1.235 175.425 176.870 -0.350 0.000 0.991 37 L CA -1.788 52.966 54.840 -0.142 0.000 0.851 37 L CB 3.061 45.071 42.059 -0.081 0.000 1.218 37 L HN 1.045 9.239 8.230 0.170 0.138 0.420 38 K N 6.432 126.210 120.400 -1.036 0.000 2.586 38 K HA -0.258 3.674 4.320 -0.927 -0.168 0.280 38 K C -1.303 175.054 176.600 -0.405 0.000 0.972 38 K CA 0.593 56.258 56.287 -1.037 0.000 1.040 38 K CB -0.401 31.299 32.500 -1.333 0.000 0.870 38 K HN 0.399 7.644 8.250 -1.675 0.000 0.497 39 I N 0.000 120.441 120.570 -0.215 0.000 2.984 39 I HA 0.000 4.095 4.170 -0.125 0.000 0.288 39 I CA 0.000 61.230 61.300 -0.116 0.000 1.566 39 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 39 I HN 0.000 8.112 8.210 -0.163 0.000 0.494