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 3fih_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.662 176.600 0.104 0.000 1.382 19 E CA 0.000 56.459 56.400 0.098 0.000 0.976 19 E CB 0.000 29.751 29.700 0.084 0.000 0.812 20 I N 1.807 122.433 120.570 0.093 0.000 2.571 20 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 20 I C -2.087 174.104 176.117 0.122 0.000 1.134 20 I CA -0.381 60.983 61.300 0.107 0.000 1.052 20 I CB 1.177 39.234 38.000 0.096 0.000 1.237 20 I HN 0.004 nan 8.210 nan 0.000 0.435 21 D N 5.222 125.705 120.400 0.137 0.000 2.752 21 D HA 0.397 5.037 4.640 -0.000 0.000 0.313 21 D C -1.266 175.152 176.300 0.198 0.000 1.225 21 D CA 0.130 54.201 54.000 0.118 0.000 0.976 21 D CB 1.961 42.760 40.800 -0.002 0.000 1.443 21 D HN 0.633 nan 8.370 nan 0.000 0.515 22 Y N -1.033 119.286 120.300 0.032 0.000 3.022 22 Y HA 0.261 4.811 4.550 -0.000 0.000 0.275 22 Y C 0.399 176.313 175.900 0.023 0.000 1.071 22 Y CA -0.460 57.659 58.100 0.032 0.000 1.276 22 Y CB 0.252 38.738 38.460 0.043 0.000 1.325 22 Y HN 0.184 nan 8.280 nan 0.000 0.594 23 K N -0.667 119.494 120.400 -0.399 0.000 2.618 23 K HA 0.255 4.575 4.320 -0.000 0.000 0.205 23 K C -1.443 175.043 176.600 -0.190 0.000 1.445 23 K CA 0.110 56.189 56.287 -0.347 0.000 1.034 23 K CB -0.117 32.081 32.500 -0.503 0.000 1.209 23 K HN 0.310 nan 8.250 nan 0.000 0.627 24 D N 1.909 122.226 120.400 -0.137 0.000 2.427 24 D HA 0.312 4.952 4.640 -0.000 0.000 0.226 24 D C 0.969 177.227 176.300 -0.069 0.000 1.076 24 D CA -0.315 53.634 54.000 -0.086 0.000 0.849 24 D CB 1.584 42.347 40.800 -0.061 0.000 1.052 24 D HN 0.029 nan 8.370 nan 0.000 0.515 25 I N 2.490 123.018 120.570 -0.069 0.000 2.118 25 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 25 I C 2.057 178.131 176.117 -0.071 0.000 1.070 25 I CA 1.372 62.633 61.300 -0.066 0.000 1.327 25 I CB 0.186 38.149 38.000 -0.062 0.000 1.034 25 I HN 0.493 nan 8.210 nan 0.000 0.405 26 A N 0.514 123.290 122.820 -0.074 0.000 1.848 26 A HA -0.357 3.963 4.320 -0.000 0.000 0.217 26 A C 2.387 179.892 177.584 -0.131 0.000 1.220 26 A CA 3.618 55.599 52.037 -0.093 0.000 0.645 26 A CB -1.751 17.202 19.000 -0.078 0.000 0.842 26 A HN 0.609 nan 8.150 nan 0.000 0.451 27 T N -0.594 113.886 114.554 -0.124 0.000 2.620 27 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 27 T C 1.783 176.335 174.700 -0.247 0.000 1.044 27 T CA 2.100 64.100 62.100 -0.166 0.000 1.161 27 T CB -0.990 67.863 68.868 -0.024 0.000 0.862 27 T HN 0.333 nan 8.240 nan 0.000 0.438 28 L N 0.433 121.602 121.223 -0.090 0.000 2.056 28 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 28 L C 2.901 179.730 176.870 -0.068 0.000 1.078 28 L CA 1.158 55.996 54.840 -0.003 0.000 0.749 28 L CB -0.601 41.459 42.059 0.002 0.000 0.901 28 L HN 0.118 nan 8.230 nan 0.000 0.433 29 K N 0.757 121.088 120.400 -0.115 0.000 2.442 29 K HA -0.130 4.189 4.320 -0.000 0.000 0.199 29 K C 0.880 177.377 176.600 -0.171 0.000 1.044 29 K CA 1.031 57.247 56.287 -0.119 0.000 0.941 29 K CB -0.791 31.643 32.500 -0.110 0.000 0.759 29 K HN 0.524 nan 8.250 nan 0.000 0.472 30 N N -0.678 117.824 118.700 -0.331 0.000 2.251 30 N HA 0.069 4.809 4.740 -0.000 0.000 0.217 30 N C -0.237 174.990 175.510 -0.471 0.000 1.124 30 N CA -0.025 52.746 53.050 -0.464 0.000 0.843 30 N CB 0.363 38.453 38.487 -0.661 0.000 1.024 30 N HN 0.211 nan 8.380 nan 0.000 0.501 31 Y N -0.340 119.930 120.300 -0.051 0.000 2.898 31 Y HA 0.313 4.863 4.550 -0.000 0.000 0.249 31 Y C -0.840 175.039 175.900 -0.036 0.000 1.108 31 Y CA -0.784 57.287 58.100 -0.048 0.000 1.184 31 Y CB 0.802 39.231 38.460 -0.051 0.000 1.245 31 Y HN 0.003 nan 8.280 nan 0.000 0.611 32 I N 0.631 121.246 120.570 0.075 0.000 2.865 32 I HA 0.427 4.597 4.170 -0.000 0.000 0.302 32 I C 0.237 176.365 176.117 0.018 0.000 1.140 32 I CA -0.530 60.792 61.300 0.038 0.000 1.021 32 I CB 1.965 39.967 38.000 0.004 0.000 1.233 32 I HN 0.092 nan 8.210 nan 0.000 0.427 33 T N 1.340 115.902 114.554 0.013 0.000 2.862 33 T HA 0.465 4.815 4.350 -0.000 0.000 0.276 33 T C 0.419 175.117 174.700 -0.003 0.000 0.974 33 T CA -0.207 61.898 62.100 0.007 0.000 0.966 33 T CB 1.016 69.891 68.868 0.011 0.000 1.072 33 T HN 0.513 nan 8.240 nan 0.000 0.538 34 E N -0.235 119.963 120.200 -0.003 0.000 2.474 34 E HA 0.235 4.585 4.350 -0.000 0.000 0.195 34 E C 1.357 177.956 176.600 -0.001 0.000 1.039 34 E CA 0.055 56.450 56.400 -0.007 0.000 0.881 34 E CB 0.243 29.939 29.700 -0.007 0.000 0.970 34 E HN 0.565 nan 8.360 nan 0.000 0.486 35 S N -0.684 115.019 115.700 0.004 0.000 2.557 35 S HA 0.285 4.754 4.470 -0.000 0.000 0.223 35 S C 1.286 175.894 174.600 0.013 0.000 0.969 35 S CA 0.343 58.550 58.200 0.010 0.000 0.927 35 S CB 0.744 63.952 63.200 0.012 0.000 0.806 35 S HN 0.399 nan 8.310 nan 0.000 0.489 36 G N 1.633 110.437 108.800 0.005 0.000 2.132 36 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 36 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 36 G C -0.132 174.771 174.900 0.006 0.000 0.989 36 G CA -0.026 45.076 45.100 0.002 0.000 0.676 36 G HN 0.455 nan 8.290 nan 0.000 0.522 37 K N -0.473 119.933 120.400 0.010 0.000 2.395 37 K HA 0.754 5.073 4.320 -0.000 0.000 0.245 37 K C 0.869 177.480 176.600 0.017 0.000 1.017 37 K CA -0.846 55.450 56.287 0.016 0.000 0.852 37 K CB 1.909 34.420 32.500 0.018 0.000 1.311 37 K HN 0.376 nan 8.250 nan 0.000 0.452 38 I N -2.272 118.310 120.570 0.020 0.000 3.110 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.314 38 I C -0.482 175.653 176.117 0.030 0.000 1.020 38 I CA -0.854 60.463 61.300 0.027 0.000 1.169 38 I CB 0.984 38.997 38.000 0.022 0.000 1.437 38 I HN 0.048 nan 8.210 nan 0.000 0.595 39 V N 3.199 123.138 119.914 0.042 0.000 2.325 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 39 V C -2.243 173.859 176.094 0.013 0.000 1.016 39 V CA -1.343 60.982 62.300 0.042 0.000 0.818 39 V CB 0.658 32.527 31.823 0.077 0.000 1.019 39 V HN 0.680 nan 8.190 nan 0.000 0.434 40 P HA 0.201 nan 4.420 nan 0.000 0.272 40 P C 0.627 177.913 177.300 -0.024 0.000 1.223 40 P CA -0.113 62.975 63.100 -0.021 0.000 0.784 40 P CB 0.831 32.528 31.700 -0.005 0.000 0.923 41 S N 0.821 116.496 115.700 -0.042 0.000 2.539 41 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 41 S C 0.999 175.617 174.600 0.030 0.000 0.987 41 S CA -0.390 57.806 58.200 -0.007 0.000 0.929 41 S CB -0.341 62.836 63.200 -0.039 0.000 0.832 41 S HN 0.491 nan 8.310 nan 0.000 0.492 42 R N 1.422 121.928 120.500 0.011 0.000 2.359 42 R HA 0.427 4.766 4.340 -0.000 0.000 0.231 42 R C 1.458 177.765 176.300 0.011 0.000 0.913 42 R CA 0.387 56.493 56.100 0.010 0.000 1.075 42 R CB -0.747 29.554 30.300 0.002 0.000 1.087 42 R HN 0.654 nan 8.270 nan 0.000 0.515 43 I N -3.185 117.394 120.570 0.014 0.000 4.288 43 I HA 0.243 4.413 4.170 -0.000 0.000 0.331 43 I C 1.126 177.255 176.117 0.020 0.000 1.322 43 I CA -0.103 61.206 61.300 0.015 0.000 1.149 43 I CB 0.802 38.809 38.000 0.013 0.000 1.112 43 I HN -0.012 nan 8.210 nan 0.000 0.403 44 T N -2.324 112.247 114.554 0.029 0.000 3.037 44 T HA 0.378 4.728 4.350 -0.000 0.000 0.252 44 T C 1.613 176.337 174.700 0.039 0.000 1.073 44 T CA 0.628 62.749 62.100 0.036 0.000 1.091 44 T CB 0.253 69.151 68.868 0.049 0.000 0.935 44 T HN 0.687 nan 8.240 nan 0.000 0.488 45 G N 2.035 110.858 108.800 0.038 0.000 2.142 45 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.225 45 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.225 45 G C 0.121 175.050 174.900 0.048 0.000 1.015 45 G CA 0.177 45.296 45.100 0.032 0.000 0.716 45 G HN 1.099 nan 8.290 nan 0.000 0.508 46 T N -2.291 112.315 114.554 0.087 0.000 2.936 46 T HA 0.736 5.086 4.350 -0.000 0.000 0.282 46 T C 0.696 175.443 174.700 0.079 0.000 1.003 46 T CA -0.671 61.516 62.100 0.145 0.000 1.005 46 T CB 1.653 70.695 68.868 0.291 0.000 1.097 46 T HN 0.482 nan 8.240 nan 0.000 0.532 47 R N 0.163 120.584 120.500 -0.132 0.000 2.705 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.264 47 R C 1.807 177.936 176.300 -0.285 0.000 0.988 47 R CA 0.264 56.125 56.100 -0.399 0.000 1.103 47 R CB -0.036 29.680 30.300 -0.973 0.000 0.950 47 R HN 0.887 nan 8.270 nan 0.000 0.427 48 A N 3.208 125.913 122.820 -0.192 0.000 1.873 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 48 A C 2.055 179.576 177.584 -0.105 0.000 1.193 48 A CA 1.902 53.873 52.037 -0.111 0.000 0.629 48 A CB -0.474 18.477 19.000 -0.082 0.000 0.826 48 A HN 0.843 nan 8.150 nan 0.000 0.447 49 K N -1.626 118.674 120.400 -0.167 0.000 2.059 49 K HA -0.250 4.069 4.320 -0.000 0.000 0.212 49 K C 1.896 178.485 176.600 -0.018 0.000 1.050 49 K CA 2.112 58.331 56.287 -0.113 0.000 0.927 49 K CB -0.420 31.981 32.500 -0.166 0.000 0.714 49 K HN 0.508 nan 8.250 nan 0.000 0.447 50 Y N 1.029 121.300 120.300 -0.048 0.000 2.053 50 Y HA -0.287 4.263 4.550 -0.000 0.000 0.277 50 Y C 2.725 178.556 175.900 -0.115 0.000 1.159 50 Y CA 1.778 59.823 58.100 -0.091 0.000 1.125 50 Y CB -1.275 37.102 38.460 -0.138 0.000 0.969 50 Y HN 0.295 nan 8.280 nan 0.000 0.492 51 Q N 0.734 120.581 119.800 0.079 0.000 2.061 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 51 Q C 2.196 178.196 176.000 -0.000 0.000 0.984 51 Q CA 1.856 57.660 55.803 0.002 0.000 0.846 51 Q CB -0.232 28.507 28.738 0.002 0.000 0.902 51 Q HN 0.275 nan 8.270 nan 0.000 0.421 52 R N 0.058 120.563 120.500 0.007 0.000 2.097 52 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 52 R C 2.496 178.805 176.300 0.016 0.000 1.135 52 R CA 2.233 58.337 56.100 0.007 0.000 0.934 52 R CB -0.534 29.769 30.300 0.005 0.000 0.846 52 R HN 0.483 nan 8.270 nan 0.000 0.431 53 Q N -0.208 119.610 119.800 0.029 0.000 2.112 53 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 53 Q C 2.088 178.111 176.000 0.039 0.000 0.987 53 Q CA 1.599 57.428 55.803 0.044 0.000 0.858 53 Q CB -0.315 28.465 28.738 0.071 0.000 0.905 53 Q HN 0.216 nan 8.270 nan 0.000 0.420 54 L N 0.517 121.746 121.223 0.010 0.000 2.027 54 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 54 L C 2.162 179.037 176.870 0.009 0.000 1.074 54 L CA 2.009 56.840 54.840 -0.015 0.000 0.745 54 L CB -0.837 41.150 42.059 -0.120 0.000 0.898 54 L HN 0.121 nan 8.230 nan 0.000 0.433 55 A N 0.052 122.874 122.820 0.004 0.000 1.859 55 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 55 A C 2.367 179.967 177.584 0.028 0.000 1.198 55 A CA 2.200 54.245 52.037 0.013 0.000 0.629 55 A CB -0.712 18.294 19.000 0.010 0.000 0.830 55 A HN 0.527 nan 8.150 nan 0.000 0.446 56 R N -0.570 119.945 120.500 0.026 0.000 2.136 56 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 56 R C 2.502 178.825 176.300 0.039 0.000 1.131 56 R CA 1.678 57.794 56.100 0.025 0.000 0.937 56 R CB -0.736 29.575 30.300 0.019 0.000 0.863 56 R HN 0.551 nan 8.270 nan 0.000 0.435 57 A N 1.546 124.406 122.820 0.068 0.000 1.865 57 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 57 A C 2.190 179.856 177.584 0.136 0.000 1.191 57 A CA 1.429 53.542 52.037 0.127 0.000 0.623 57 A CB -0.567 18.515 19.000 0.138 0.000 0.826 57 A HN 0.163 nan 8.150 nan 0.000 0.444 58 I N 0.088 120.715 120.570 0.094 0.000 2.091 58 I HA -0.353 3.817 4.170 -0.000 0.000 0.240 58 I C 2.356 178.509 176.117 0.060 0.000 1.046 58 I CA 2.449 63.791 61.300 0.069 0.000 1.306 58 I CB -1.351 36.676 38.000 0.044 0.000 1.018 58 I HN 0.410 nan 8.210 nan 0.000 0.404 59 K N 0.417 120.862 120.400 0.075 0.000 2.063 59 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 59 K C 2.145 178.877 176.600 0.220 0.000 1.048 59 K CA 1.326 57.677 56.287 0.106 0.000 0.928 59 K CB -0.285 32.327 32.500 0.187 0.000 0.713 59 K HN 0.352 nan 8.250 nan 0.000 0.442 60 R N 0.808 121.442 120.500 0.223 0.000 2.094 60 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 60 R C 2.525 179.008 176.300 0.305 0.000 1.137 60 R CA 1.556 57.810 56.100 0.256 0.000 0.943 60 R CB -0.776 29.523 30.300 -0.001 0.000 0.850 60 R HN 0.239 nan 8.270 nan 0.000 0.433 61 A N 1.590 124.554 122.820 0.240 0.000 1.948 61 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 61 A C 2.171 179.756 177.584 0.002 0.000 1.177 61 A CA 1.618 53.738 52.037 0.139 0.000 0.636 61 A CB -0.466 18.587 19.000 0.089 0.000 0.815 61 A HN 0.293 nan 8.150 nan 0.000 0.449 62 R N -1.776 118.654 120.500 -0.116 0.000 2.073 62 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 62 R C 1.101 177.191 176.300 -0.349 0.000 1.134 62 R CA 1.643 57.503 56.100 -0.400 0.000 0.952 62 R CB -0.483 29.384 30.300 -0.722 0.000 0.850 62 R HN 0.636 nan 8.270 nan 0.000 0.433 63 Y N 0.600 120.926 120.300 0.043 0.000 2.473 63 Y HA 0.102 4.652 4.550 -0.000 0.000 0.329 63 Y C 1.196 177.159 175.900 0.104 0.000 1.207 63 Y CA 0.313 58.500 58.100 0.146 0.000 1.266 63 Y CB -0.032 38.528 38.460 0.168 0.000 1.091 63 Y HN 0.024 nan 8.280 nan 0.000 0.501 64 L N -1.361 119.962 121.223 0.166 0.000 2.808 64 L HA 0.151 4.491 4.340 -0.000 0.000 0.246 64 L C 0.625 177.530 176.870 0.059 0.000 1.153 64 L CA 0.026 54.938 54.840 0.121 0.000 0.956 64 L CB 0.095 42.214 42.059 0.099 0.000 1.270 64 L HN 0.083 nan 8.230 nan 0.000 0.528 65 S N 0.091 115.807 115.700 0.026 0.000 3.593 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.301 65 S C 0.799 175.365 174.600 -0.057 0.000 1.209 65 S CA 0.661 58.854 58.200 -0.011 0.000 0.878 65 S CB -1.584 61.633 63.200 0.028 0.000 1.000 65 S HN 0.406 nan 8.310 nan 0.000 0.578 66 L N -1.304 119.868 121.223 -0.085 0.000 2.803 66 L HA 0.427 4.767 4.340 -0.000 0.000 0.246 66 L C 0.377 177.171 176.870 -0.128 0.000 1.100 66 L CA 0.435 55.222 54.840 -0.088 0.000 0.919 66 L CB 0.247 42.270 42.059 -0.060 0.000 1.285 66 L HN 0.237 nan 8.230 nan 0.000 0.522 67 L N 0.060 121.162 121.223 -0.201 0.000 2.354 67 L HA 0.515 4.854 4.340 -0.000 0.000 0.269 67 L C -2.523 174.128 176.870 -0.365 0.000 1.005 67 L CA -1.878 52.823 54.840 -0.231 0.000 0.819 67 L CB 1.856 43.787 42.059 -0.212 0.000 1.311 67 L HN -0.291 nan 8.230 nan 0.000 0.423 68 P HA 0.164 nan 4.420 nan 0.000 0.281 68 P C -0.359 176.764 177.300 -0.295 0.000 1.252 68 P CA -0.197 62.732 63.100 -0.286 0.000 0.778 68 P CB 0.387 32.005 31.700 -0.137 0.000 0.895 69 Y N 0.731 121.015 120.300 -0.027 0.000 2.274 69 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 69 Y C 1.354 177.254 175.900 -0.001 0.000 1.145 69 Y CA 1.136 59.219 58.100 -0.029 0.000 1.203 69 Y CB -0.468 37.994 38.460 0.003 0.000 0.984 69 Y HN 0.299 nan 8.280 nan 0.000 0.533 70 T N -4.231 110.433 114.554 0.183 0.000 2.885 70 T HA 0.186 4.536 4.350 -0.000 0.000 0.322 70 T C -0.240 174.514 174.700 0.091 0.000 1.387 70 T CA -0.859 61.320 62.100 0.132 0.000 1.041 70 T CB 1.914 70.875 68.868 0.154 0.000 1.287 70 T HN -0.046 nan 8.240 nan 0.000 0.491 71 D N 0.604 121.036 120.400 0.052 0.000 2.183 71 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 71 D C 1.948 178.269 176.300 0.035 0.000 0.969 71 D CA 0.896 54.912 54.000 0.025 0.000 0.842 71 D CB 0.171 40.980 40.800 0.016 0.000 0.957 71 D HN 0.541 nan 8.370 nan 0.000 0.484 72 R N -0.255 120.284 120.500 0.066 0.000 2.081 72 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 72 R C 1.799 178.169 176.300 0.118 0.000 1.131 72 R CA 0.926 57.073 56.100 0.078 0.000 0.960 72 R CB -0.194 30.157 30.300 0.084 0.000 0.856 72 R HN 0.342 nan 8.270 nan 0.000 0.436 73 H N 0.000 119.104 119.070 0.056 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.095 56.048 0.079 0.000 1.023 73 H CB 0.000 29.824 29.762 0.103 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496