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 3iwb_1_A DATA FIRST_RESID 64 DATA SEQUENCE HLTIHTWPEY GYAAIDLFTC GEDVDPWKAF EHLKKALKAK RVHVVEHERG DATA SEQUENCE RYDEI 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.329 175.328 0.002 0.000 0.993 64 H CA 0.000 55.989 56.048 -0.099 0.000 1.023 64 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 65 L N 2.502 123.849 121.223 0.206 0.000 2.376 65 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 65 L C -0.239 176.713 176.870 0.137 0.000 0.987 65 L CA -0.531 54.399 54.840 0.150 0.000 0.828 65 L CB 2.081 44.173 42.059 0.056 0.000 1.249 65 L HN 0.911 nan 8.230 nan 0.000 0.409 66 T N 1.000 115.638 114.554 0.141 0.000 2.906 66 T HA 0.796 5.146 4.350 -0.000 0.000 0.295 66 T C -0.730 173.928 174.700 -0.068 0.000 1.061 66 T CA -0.748 61.356 62.100 0.007 0.000 1.000 66 T CB 2.644 71.537 68.868 0.042 0.000 1.103 66 T HN 0.493 nan 8.240 nan 0.000 0.486 67 I N 1.105 121.519 120.570 -0.260 0.000 2.692 67 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 67 I C -1.647 174.174 176.117 -0.493 0.000 1.200 67 I CA -0.764 60.395 61.300 -0.236 0.000 1.036 67 I CB 1.726 39.644 38.000 -0.136 0.000 1.258 67 I HN 0.814 nan 8.210 nan 0.000 0.421 68 H N 5.266 124.318 119.070 -0.029 0.000 3.013 68 H HA 0.332 4.888 4.556 0.000 0.000 0.326 68 H C -0.737 174.492 175.328 -0.165 0.000 0.973 68 H CA -0.483 55.484 56.048 -0.134 0.000 1.369 68 H CB 1.942 31.673 29.762 -0.052 0.000 1.598 68 H HN 0.626 nan 8.280 nan 0.000 0.518 69 T N -0.227 114.218 114.554 -0.182 0.000 2.929 69 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 69 T C -0.121 174.473 174.700 -0.177 0.000 1.014 69 T CA -0.772 61.286 62.100 -0.070 0.000 1.051 69 T CB 1.671 70.511 68.868 -0.047 0.000 1.028 69 T HN 0.514 nan 8.240 nan 0.000 0.485 70 W N 2.398 123.788 121.300 0.149 0.000 2.291 70 W HA 0.294 4.954 4.660 -0.000 0.000 0.288 70 W C -2.552 174.052 176.519 0.141 0.000 0.976 70 W CA -2.164 55.315 57.345 0.225 0.000 1.744 70 W CB 1.398 31.161 29.460 0.505 0.000 1.815 70 W HN 0.639 nan 8.180 nan 0.000 0.396 71 P HA -0.290 nan 4.420 nan 0.000 0.216 71 P C 1.806 179.130 177.300 0.040 0.000 1.154 71 P CA 2.360 65.509 63.100 0.081 0.000 0.865 71 P CB 0.212 31.921 31.700 0.014 0.000 0.789 72 E N -1.065 119.096 120.200 -0.064 0.000 2.331 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 72 E C 0.720 177.113 176.600 -0.346 0.000 1.008 72 E CA 1.582 57.822 56.400 -0.267 0.000 0.843 72 E CB -1.043 28.384 29.700 -0.456 0.000 0.761 72 E HN 0.400 nan 8.360 nan 0.000 0.507 73 Y N -0.449 119.967 120.300 0.194 0.000 2.500 73 Y HA 0.429 4.979 4.550 -0.000 0.000 0.246 73 Y C 1.657 177.664 175.900 0.179 0.000 1.146 73 Y CA -0.221 57.975 58.100 0.160 0.000 1.230 73 Y CB 0.793 39.342 38.460 0.148 0.000 1.214 73 Y HN 0.156 nan 8.280 nan 0.000 0.526 74 G N 0.418 109.387 108.800 0.281 0.000 2.203 74 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 74 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 74 G C -0.220 174.855 174.900 0.292 0.000 1.012 74 G CA 0.554 45.786 45.100 0.220 0.000 0.749 74 G HN 0.438 nan 8.290 nan 0.000 0.512 75 Y N 0.513 120.968 120.300 0.258 0.000 2.387 75 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 75 Y C -0.054 176.045 175.900 0.331 0.000 1.067 75 Y CA -0.964 57.287 58.100 0.250 0.000 1.114 75 Y CB 1.819 40.402 38.460 0.205 0.000 1.208 75 Y HN 0.775 nan 8.280 nan 0.000 0.458 76 A N 4.053 126.489 122.820 -0.641 0.000 2.408 76 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 76 A C -1.523 175.651 177.584 -0.683 0.000 1.040 76 A CA -0.390 51.369 52.037 -0.463 0.000 0.707 76 A CB 0.581 19.492 19.000 -0.148 0.000 1.235 76 A HN 1.192 nan 8.150 nan 0.000 0.418 77 A N 3.169 125.801 122.820 -0.313 0.000 2.260 77 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 77 A C -0.359 177.279 177.584 0.092 0.000 1.321 77 A CA -0.141 51.893 52.037 -0.005 0.000 0.928 77 A CB -0.307 18.901 19.000 0.346 0.000 1.158 77 A HN 0.729 nan 8.150 nan 0.000 0.542 78 I N 1.849 122.462 120.570 0.072 0.000 2.493 78 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 78 I C -0.997 175.183 176.117 0.105 0.000 0.998 78 I CA -0.551 60.794 61.300 0.075 0.000 1.137 78 I CB 2.310 40.341 38.000 0.052 0.000 1.310 78 I HN 0.579 nan 8.210 nan 0.000 0.445 79 D N 6.260 126.729 120.400 0.115 0.000 2.696 79 D HA 0.503 5.143 4.640 -0.000 0.000 0.251 79 D C -1.017 175.340 176.300 0.095 0.000 1.188 79 D CA -0.221 53.858 54.000 0.131 0.000 0.876 79 D CB 1.972 42.922 40.800 0.249 0.000 1.334 79 D HN 0.253 nan 8.370 nan 0.000 0.540 80 L N 3.128 124.360 121.223 0.016 0.000 2.384 80 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 80 L C -1.098 175.768 176.870 -0.006 0.000 1.024 80 L CA -0.854 53.977 54.840 -0.016 0.000 0.899 80 L CB 0.634 42.647 42.059 -0.076 0.000 1.243 80 L HN 0.291 nan 8.230 nan 0.000 0.449 81 F N 3.598 123.392 119.950 -0.259 0.000 2.332 81 F HA 0.588 5.115 4.527 -0.000 0.000 0.368 81 F C 0.291 175.957 175.800 -0.224 0.000 1.110 81 F CA -0.984 56.827 58.000 -0.316 0.000 1.087 81 F CB 0.985 39.612 39.000 -0.621 0.000 1.235 81 F HN 0.406 nan 8.300 nan 0.000 0.470 82 T N 2.096 116.799 114.554 0.249 0.000 2.949 82 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 82 T C -0.922 173.816 174.700 0.063 0.000 1.034 82 T CA -0.756 61.364 62.100 0.034 0.000 1.018 82 T CB 1.706 70.592 68.868 0.030 0.000 1.135 82 T HN 0.619 nan 8.240 nan 0.000 0.532 83 C N 0.644 119.936 119.300 -0.013 0.000 2.642 83 C HA 0.936 5.396 4.460 -0.000 0.000 0.344 83 C C 0.505 175.510 174.990 0.025 0.000 1.110 83 C CA 0.197 59.227 59.018 0.018 0.000 1.298 83 C CB 0.499 28.214 27.740 -0.042 0.000 1.827 83 C HN 1.563 nan 8.230 nan 0.000 0.467 84 G N 3.031 111.862 108.800 0.051 0.000 2.742 84 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 84 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 84 G C 0.034 174.967 174.900 0.056 0.000 1.220 84 G CA -0.493 44.638 45.100 0.053 0.000 0.783 84 G HN 0.601 nan 8.290 nan 0.000 0.646 85 E N -0.113 120.123 120.200 0.061 0.000 2.338 85 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 85 E C 1.435 178.066 176.600 0.051 0.000 1.007 85 E CA 0.919 57.355 56.400 0.059 0.000 0.849 85 E CB 0.176 29.913 29.700 0.062 0.000 0.774 85 E HN 0.555 nan 8.360 nan 0.000 0.506 86 D N -0.234 120.192 120.400 0.043 0.000 2.349 86 D HA 0.025 4.665 4.640 -0.000 0.000 0.214 86 D C -0.228 176.094 176.300 0.037 0.000 1.063 86 D CA 0.132 54.154 54.000 0.037 0.000 0.847 86 D CB 1.021 41.838 40.800 0.028 0.000 0.933 86 D HN -0.093 nan 8.370 nan 0.000 0.513 87 V N 1.686 121.624 119.914 0.040 0.000 2.357 87 V HA 0.162 4.282 4.120 -0.000 0.000 0.284 87 V C -0.197 175.931 176.094 0.057 0.000 1.018 87 V CA -0.828 61.494 62.300 0.038 0.000 0.841 87 V CB 2.107 33.943 31.823 0.022 0.000 0.991 87 V HN -0.122 nan 8.190 nan 0.000 0.437 88 D N 7.598 128.041 120.400 0.071 0.000 2.427 88 D HA 0.347 4.987 4.640 -0.000 0.000 0.226 88 D C -1.261 175.097 176.300 0.096 0.000 1.076 88 D CA -1.988 52.079 54.000 0.112 0.000 0.849 88 D CB 2.496 43.382 40.800 0.143 0.000 1.052 88 D HN 0.253 nan 8.370 nan 0.000 0.515 89 P HA -0.093 nan 4.420 nan 0.000 0.222 89 P C 1.189 178.428 177.300 -0.101 0.000 1.147 89 P CA 0.620 63.676 63.100 -0.073 0.000 0.790 89 P CB 0.124 31.714 31.700 -0.184 0.000 0.780 90 W N 0.833 122.182 121.300 0.081 0.000 2.425 90 W HA -0.010 4.650 4.660 -0.000 0.000 0.277 90 W C 2.310 178.946 176.519 0.195 0.000 1.231 90 W CA 0.414 57.834 57.345 0.125 0.000 1.248 90 W CB -0.327 29.163 29.460 0.051 0.000 1.117 90 W HN -0.139 nan 8.180 nan 0.000 0.568 91 K N 0.050 120.632 120.400 0.303 0.000 2.103 91 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 91 K C 2.104 178.817 176.600 0.189 0.000 1.052 91 K CA 1.341 57.760 56.287 0.221 0.000 0.945 91 K CB -1.120 31.465 32.500 0.141 0.000 0.722 91 K HN 0.151 nan 8.250 nan 0.000 0.443 92 A N 0.913 123.822 122.820 0.148 0.000 1.902 92 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 92 A C 2.109 179.778 177.584 0.141 0.000 1.181 92 A CA 1.289 53.396 52.037 0.116 0.000 0.623 92 A CB -0.724 18.313 19.000 0.061 0.000 0.818 92 A HN 0.322 nan 8.150 nan 0.000 0.443 93 F N 0.930 120.887 119.950 0.012 0.000 2.134 93 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 93 F C 2.088 177.943 175.800 0.091 0.000 1.097 93 F CA 2.242 60.248 58.000 0.011 0.000 1.264 93 F CB -0.218 38.752 39.000 -0.049 0.000 1.001 93 F HN 0.285 nan 8.300 nan 0.000 0.479 94 E N -0.208 120.042 120.200 0.083 0.000 2.077 94 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 94 E C 2.146 178.683 176.600 -0.105 0.000 0.989 94 E CA 1.899 58.266 56.400 -0.055 0.000 0.800 94 E CB -0.658 29.146 29.700 0.172 0.000 0.746 94 E HN 0.656 nan 8.360 nan 0.000 0.452 95 H N -0.448 118.582 119.070 -0.066 0.000 2.387 95 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 95 H C 1.897 177.162 175.328 -0.104 0.000 1.090 95 H CA 1.801 57.812 56.048 -0.063 0.000 1.332 95 H CB -0.124 29.622 29.762 -0.026 0.000 1.386 95 H HN 0.173 nan 8.280 nan 0.000 0.516 96 L N 0.181 121.285 121.223 -0.198 0.000 2.072 96 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 96 L C 2.693 179.386 176.870 -0.295 0.000 1.079 96 L CA 1.248 55.948 54.840 -0.234 0.000 0.752 96 L CB -0.472 41.522 42.059 -0.109 0.000 0.906 96 L HN 0.235 nan 8.230 nan 0.000 0.436 97 K N 1.518 121.664 120.400 -0.425 0.000 2.113 97 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 97 K C 2.067 178.516 176.600 -0.251 0.000 1.047 97 K CA 1.911 57.961 56.287 -0.395 0.000 0.928 97 K CB -0.051 32.062 32.500 -0.646 0.000 0.716 97 K HN 0.293 nan 8.250 nan 0.000 0.446 98 K N 0.078 120.320 120.400 -0.263 0.000 1.991 98 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 98 K C 2.119 178.595 176.600 -0.206 0.000 1.045 98 K CA 1.276 57.443 56.287 -0.199 0.000 0.937 98 K CB -0.360 32.028 32.500 -0.187 0.000 0.720 98 K HN 0.093 nan 8.250 nan 0.000 0.438 99 A N 1.013 123.641 122.820 -0.319 0.000 1.948 99 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 99 A C 1.969 179.460 177.584 -0.154 0.000 1.177 99 A CA 1.555 53.431 52.037 -0.269 0.000 0.636 99 A CB -0.486 18.279 19.000 -0.392 0.000 0.815 99 A HN 0.365 nan 8.150 nan 0.000 0.449 100 L N -1.528 119.607 121.223 -0.146 0.000 2.567 100 L HA 0.148 4.488 4.340 -0.000 0.000 0.225 100 L C 0.661 177.494 176.870 -0.062 0.000 1.119 100 L CA 0.751 55.539 54.840 -0.088 0.000 0.871 100 L CB -0.302 41.709 42.059 -0.079 0.000 1.036 100 L HN 0.388 nan 8.230 nan 0.000 0.459 101 K N -0.528 119.826 120.400 -0.076 0.000 3.071 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.265 101 K C 0.427 177.014 176.600 -0.021 0.000 1.060 101 K CA 0.428 56.687 56.287 -0.047 0.000 0.767 101 K CB -1.877 30.605 32.500 -0.029 0.000 1.241 101 K HN 0.326 nan 8.250 nan 0.000 0.486 102 A N 1.185 123.989 122.820 -0.027 0.000 2.477 102 A HA 0.070 4.390 4.320 -0.000 0.000 0.246 102 A C 1.022 178.623 177.584 0.028 0.000 1.078 102 A CA 0.132 52.177 52.037 0.014 0.000 0.770 102 A CB 0.313 19.325 19.000 0.021 0.000 1.011 102 A HN 0.363 nan 8.150 nan 0.000 0.494 103 K N 0.580 121.010 120.400 0.050 0.000 2.367 103 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 103 K C 0.529 177.171 176.600 0.070 0.000 1.027 103 K CA 0.407 56.725 56.287 0.051 0.000 1.075 103 K CB 0.475 33.003 32.500 0.046 0.000 0.845 103 K HN 0.681 nan 8.250 nan 0.000 0.529 104 R N 0.965 121.520 120.500 0.092 0.000 2.535 104 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 104 R C -1.721 174.672 176.300 0.154 0.000 1.090 104 R CA -0.534 55.634 56.100 0.114 0.000 0.930 104 R CB 1.879 32.238 30.300 0.100 0.000 1.223 104 R HN -0.044 nan 8.270 nan 0.000 0.441 105 V N -0.125 119.901 119.914 0.187 0.000 3.007 105 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 105 V C -1.408 174.832 176.094 0.243 0.000 1.120 105 V CA -0.749 61.697 62.300 0.242 0.000 0.980 105 V CB 2.086 34.112 31.823 0.338 0.000 1.033 105 V HN 0.882 nan 8.190 nan 0.000 0.429 106 H N 1.883 121.038 119.070 0.143 0.000 2.840 106 H HA 0.798 5.354 4.556 0.000 0.000 0.340 106 H C -2.140 173.233 175.328 0.075 0.000 1.004 106 H CA -0.326 55.778 56.048 0.092 0.000 1.288 106 H CB 2.148 31.954 29.762 0.073 0.000 1.607 106 H HN 0.712 nan 8.280 nan 0.000 0.522 107 V N 5.710 125.430 119.914 -0.324 0.000 2.588 107 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 107 V C -0.235 175.700 176.094 -0.266 0.000 1.042 107 V CA -0.840 61.337 62.300 -0.204 0.000 0.877 107 V CB 1.962 33.661 31.823 -0.205 0.000 0.996 107 V HN 0.506 nan 8.190 nan 0.000 0.425 108 V N 3.365 123.176 119.914 -0.171 0.000 2.459 108 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 108 V C -0.123 175.793 176.094 -0.297 0.000 1.029 108 V CA -0.529 61.637 62.300 -0.222 0.000 0.874 108 V CB 1.782 33.498 31.823 -0.179 0.000 0.985 108 V HN 0.989 nan 8.190 nan 0.000 0.438 109 E N 3.943 123.967 120.200 -0.292 0.000 2.113 109 E HA 0.364 4.714 4.350 -0.000 0.000 0.273 109 E C -1.013 175.395 176.600 -0.319 0.000 0.924 109 E CA -0.629 55.633 56.400 -0.230 0.000 0.764 109 E CB 0.651 30.343 29.700 -0.012 0.000 1.104 109 E HN 0.742 nan 8.360 nan 0.000 0.406 110 H N 3.148 122.153 119.070 -0.108 0.000 2.463 110 H HA 0.237 4.793 4.556 0.000 0.000 0.332 110 H C -0.582 174.658 175.328 -0.147 0.000 1.127 110 H CA -0.502 55.469 56.048 -0.128 0.000 1.238 110 H CB 1.465 31.123 29.762 -0.173 0.000 1.478 110 H HN 0.572 nan 8.280 nan 0.000 0.499 111 E N 3.149 123.359 120.200 0.017 0.000 2.046 111 E HA 0.201 4.551 4.350 -0.000 0.000 0.279 111 E C -0.075 176.473 176.600 -0.086 0.000 0.989 111 E CA -0.826 55.544 56.400 -0.050 0.000 0.798 111 E CB 0.980 30.649 29.700 -0.051 0.000 1.086 111 E HN 0.140 nan 8.360 nan 0.000 0.399 112 R N 1.312 121.732 120.500 -0.134 0.000 2.297 112 R HA 0.316 4.656 4.340 -0.000 0.000 0.308 112 R C 0.610 176.878 176.300 -0.053 0.000 1.029 112 R CA -0.658 55.355 56.100 -0.145 0.000 0.929 112 R CB 0.896 31.004 30.300 -0.321 0.000 1.046 112 R HN 0.857 nan 8.270 nan 0.000 0.461 113 G N 3.485 112.265 108.800 -0.035 0.000 2.353 113 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.294 113 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.294 113 G C -0.127 174.727 174.900 -0.077 0.000 1.077 113 G CA -0.178 44.917 45.100 -0.008 0.000 1.098 113 G HN 0.555 nan 8.290 nan 0.000 0.511 114 R N -0.349 120.100 120.500 -0.085 0.000 2.489 114 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 114 R C 1.153 177.435 176.300 -0.030 0.000 1.053 114 R CA -0.321 55.699 56.100 -0.134 0.000 1.036 114 R CB 0.393 30.653 30.300 -0.067 0.000 0.966 114 R HN 0.351 nan 8.270 nan 0.000 0.432 115 Y N 1.944 122.257 120.300 0.022 0.000 2.151 115 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 115 Y C 1.923 177.832 175.900 0.016 0.000 1.166 115 Y CA 1.902 60.014 58.100 0.020 0.000 1.163 115 Y CB -0.576 37.895 38.460 0.019 0.000 0.974 115 Y HN 0.688 nan 8.280 nan 0.000 0.511 116 D N -1.047 119.450 120.400 0.162 0.000 2.224 116 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 116 D C 1.580 177.919 176.300 0.066 0.000 0.965 116 D CA 0.995 55.053 54.000 0.096 0.000 0.852 116 D CB -0.333 40.508 40.800 0.068 0.000 0.947 116 D HN 0.177 nan 8.370 nan 0.000 0.494 117 E N 0.632 120.865 120.200 0.056 0.000 2.046 117 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 117 E C 1.589 178.218 176.600 0.048 0.000 0.982 117 E CA 0.315 56.738 56.400 0.037 0.000 0.800 117 E CB -0.175 29.537 29.700 0.019 0.000 0.756 117 E HN 0.597 nan 8.360 nan 0.000 0.449 118 I N 0.000 120.612 120.570 0.070 0.000 2.984 118 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 118 I CA 0.000 61.344 61.300 0.074 0.000 1.566 118 I CB 0.000 38.058 38.000 0.097 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494