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 3iwd_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 0.000 175.346 175.328 0.030 0.000 0.993 64 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 64 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 65 L N 2.658 124.006 121.223 0.207 0.000 2.376 65 L HA 0.485 4.826 4.340 0.001 0.000 0.275 65 L C -0.158 176.810 176.870 0.163 0.000 0.987 65 L CA -0.608 54.323 54.840 0.152 0.000 0.828 65 L CB 2.033 44.132 42.059 0.065 0.000 1.249 65 L HN 0.906 nan 8.230 nan 0.000 0.409 66 T N 0.895 115.557 114.554 0.181 0.000 2.916 66 T HA 0.796 5.146 4.350 0.001 0.000 0.292 66 T C -0.666 174.021 174.700 -0.022 0.000 1.055 66 T CA -0.761 61.371 62.100 0.053 0.000 1.009 66 T CB 2.813 71.738 68.868 0.095 0.000 1.118 66 T HN 0.516 nan 8.240 nan 0.000 0.497 67 I N 1.019 121.460 120.570 -0.216 0.000 2.692 67 I HA 0.459 4.630 4.170 0.001 0.000 0.293 67 I C -1.645 174.191 176.117 -0.469 0.000 1.200 67 I CA -0.782 60.400 61.300 -0.197 0.000 1.036 67 I CB 1.730 39.662 38.000 -0.114 0.000 1.258 67 I HN 0.820 nan 8.210 nan 0.000 0.421 68 H N 5.205 124.291 119.070 0.027 0.000 2.924 68 H HA 0.350 4.906 4.556 0.001 0.000 0.333 68 H C -0.773 174.548 175.328 -0.011 0.000 0.979 68 H CA -0.510 55.517 56.048 -0.035 0.000 1.326 68 H CB 2.057 31.861 29.762 0.070 0.000 1.600 68 H HN 0.626 nan 8.280 nan 0.000 0.520 69 T N -0.262 114.244 114.554 -0.080 0.000 2.945 69 T HA 0.374 4.724 4.350 0.001 0.000 0.286 69 T C -0.186 174.477 174.700 -0.061 0.000 1.025 69 T CA -0.800 61.316 62.100 0.027 0.000 1.039 69 T CB 1.812 70.669 68.868 -0.019 0.000 1.068 69 T HN 0.542 nan 8.240 nan 0.000 0.497 70 W N 2.125 123.502 121.300 0.129 0.000 2.291 70 W HA 0.291 4.952 4.660 0.001 0.000 0.288 70 W C -2.563 173.991 176.519 0.059 0.000 0.976 70 W CA -2.108 55.333 57.345 0.159 0.000 1.744 70 W CB 1.552 31.263 29.460 0.419 0.000 1.815 70 W HN 0.643 nan 8.180 nan 0.000 0.396 71 P HA -0.255 nan 4.420 nan 0.000 0.217 71 P C 1.173 178.467 177.300 -0.010 0.000 1.148 71 P CA 2.174 65.297 63.100 0.039 0.000 0.834 71 P CB 0.480 32.171 31.700 -0.016 0.000 0.783 72 E N -1.794 118.325 120.200 -0.136 0.000 2.110 72 E HA -0.185 4.165 4.350 0.001 0.000 0.193 72 E C 1.046 177.454 176.600 -0.320 0.000 0.988 72 E CA 1.326 57.522 56.400 -0.340 0.000 0.804 72 E CB -0.957 28.320 29.700 -0.706 0.000 0.745 72 E HN 0.490 nan 8.360 nan 0.000 0.458 73 Y N -0.951 119.465 120.300 0.193 0.000 2.467 73 Y HA 0.415 4.966 4.550 0.001 0.000 0.250 73 Y C 1.470 177.473 175.900 0.172 0.000 1.155 73 Y CA -0.197 57.995 58.100 0.154 0.000 1.249 73 Y CB 0.321 38.855 38.460 0.123 0.000 1.146 73 Y HN 0.074 nan 8.280 nan 0.000 0.524 74 G N 0.404 109.358 108.800 0.255 0.000 2.225 74 G HA2 -0.370 3.591 3.960 0.001 0.000 0.267 74 G HA3 -0.370 3.591 3.960 0.001 0.000 0.267 74 G C -0.303 174.758 174.900 0.269 0.000 1.024 74 G CA 0.499 45.721 45.100 0.203 0.000 0.784 74 G HN 0.487 nan 8.290 nan 0.000 0.507 75 Y N 0.255 120.695 120.300 0.233 0.000 2.409 75 Y HA 0.687 5.238 4.550 0.001 0.000 0.339 75 Y C -0.133 175.952 175.900 0.309 0.000 1.033 75 Y CA -0.860 57.374 58.100 0.224 0.000 1.094 75 Y CB 1.868 40.432 38.460 0.173 0.000 1.210 75 Y HN 0.772 nan 8.280 nan 0.000 0.456 76 A N 4.088 126.484 122.820 -0.706 0.000 2.398 76 A HA 0.818 5.138 4.320 0.001 0.000 0.301 76 A C -1.482 175.682 177.584 -0.700 0.000 1.041 76 A CA -0.418 51.330 52.037 -0.482 0.000 0.711 76 A CB 0.673 19.581 19.000 -0.152 0.000 1.240 76 A HN 1.214 nan 8.150 nan 0.000 0.420 77 A N 3.069 125.721 122.820 -0.280 0.000 2.260 77 A HA 0.678 4.998 4.320 0.001 0.000 0.312 77 A C -0.416 177.245 177.584 0.128 0.000 1.321 77 A CA -0.148 51.909 52.037 0.033 0.000 0.928 77 A CB -0.288 18.945 19.000 0.388 0.000 1.158 77 A HN 0.726 nan 8.150 nan 0.000 0.542 78 I N 2.117 122.742 120.570 0.091 0.000 2.404 78 I HA 0.322 4.493 4.170 0.001 0.000 0.293 78 I C -1.048 175.140 176.117 0.118 0.000 0.992 78 I CA -0.528 60.828 61.300 0.093 0.000 1.149 78 I CB 2.222 40.257 38.000 0.057 0.000 1.315 78 I HN 0.585 nan 8.210 nan 0.000 0.446 79 D N 6.768 127.251 120.400 0.139 0.000 2.502 79 D HA 0.548 5.189 4.640 0.001 0.000 0.249 79 D C -0.943 175.420 176.300 0.105 0.000 1.092 79 D CA -0.202 53.886 54.000 0.146 0.000 0.839 79 D CB 2.025 42.989 40.800 0.273 0.000 1.264 79 D HN 0.261 nan 8.370 nan 0.000 0.511 80 L N 3.106 124.339 121.223 0.015 0.000 2.366 80 L HA 0.401 4.741 4.340 0.001 0.000 0.266 80 L C -1.167 175.691 176.870 -0.019 0.000 1.010 80 L CA -0.820 54.009 54.840 -0.018 0.000 0.879 80 L CB 0.757 42.767 42.059 -0.080 0.000 1.228 80 L HN 0.286 nan 8.230 nan 0.000 0.439 81 F N 3.547 123.343 119.950 -0.256 0.000 2.347 81 F HA 0.568 5.095 4.527 0.001 0.000 0.366 81 F C 0.269 175.940 175.800 -0.214 0.000 1.107 81 F CA -1.006 56.813 58.000 -0.302 0.000 1.058 81 F CB 1.138 39.769 39.000 -0.614 0.000 1.236 81 F HN 0.407 nan 8.300 nan 0.000 0.456 82 T N 2.333 117.036 114.554 0.248 0.000 2.932 82 T HA 0.724 5.074 4.350 0.001 0.000 0.289 82 T C -0.755 174.009 174.700 0.107 0.000 1.039 82 T CA -0.673 61.467 62.100 0.068 0.000 1.024 82 T CB 1.431 70.320 68.868 0.035 0.000 1.090 82 T HN 0.567 nan 8.240 nan 0.000 0.496 83 C N 1.154 120.464 119.300 0.016 0.000 2.507 83 C HA 1.010 5.471 4.460 0.001 0.000 0.319 83 C C 0.994 176.007 174.990 0.038 0.000 1.208 83 C CA 0.416 59.457 59.018 0.040 0.000 1.619 83 C CB 0.360 28.091 27.740 -0.015 0.000 2.230 83 C HN 1.600 nan 8.230 nan 0.000 0.492 84 G N 2.667 111.502 108.800 0.059 0.000 2.707 84 G HA2 -0.073 3.888 3.960 0.001 0.000 0.686 84 G HA3 -0.073 3.888 3.960 0.001 0.000 0.686 84 G C 0.098 175.029 174.900 0.051 0.000 1.315 84 G CA -0.314 44.820 45.100 0.057 0.000 0.832 84 G HN 0.633 nan 8.290 nan 0.000 0.573 85 E N -0.246 119.984 120.200 0.051 0.000 2.170 85 E HA -0.015 4.336 4.350 0.001 0.000 0.191 85 E C 1.717 178.342 176.600 0.042 0.000 0.981 85 E CA 1.055 57.483 56.400 0.045 0.000 0.830 85 E CB 0.003 29.730 29.700 0.046 0.000 0.775 85 E HN 0.514 nan 8.360 nan 0.000 0.470 86 D N 0.084 120.507 120.400 0.037 0.000 2.363 86 D HA -0.013 4.627 4.640 0.001 0.000 0.226 86 D C -0.275 176.046 176.300 0.033 0.000 1.020 86 D CA 0.220 54.240 54.000 0.033 0.000 0.892 86 D CB 0.453 41.269 40.800 0.026 0.000 0.900 86 D HN -0.114 nan 8.370 nan 0.000 0.531 87 V N 1.058 120.994 119.914 0.036 0.000 2.384 87 V HA 0.238 4.358 4.120 0.001 0.000 0.287 87 V C -0.284 175.840 176.094 0.050 0.000 1.020 87 V CA -0.955 61.366 62.300 0.035 0.000 0.850 87 V CB 1.994 33.830 31.823 0.023 0.000 0.987 87 V HN -0.137 nan 8.190 nan 0.000 0.436 88 D N 7.003 127.440 120.400 0.062 0.000 2.414 88 D HA 0.393 5.033 4.640 0.001 0.000 0.232 88 D C -1.328 175.020 176.300 0.080 0.000 1.070 88 D CA -2.032 52.027 54.000 0.097 0.000 0.839 88 D CB 2.624 43.502 40.800 0.129 0.000 1.079 88 D HN 0.254 nan 8.370 nan 0.000 0.521 89 P HA -0.066 nan 4.420 nan 0.000 0.221 89 P C 1.206 178.448 177.300 -0.097 0.000 1.150 89 P CA 0.570 63.617 63.100 -0.088 0.000 0.800 89 P CB 0.132 31.703 31.700 -0.215 0.000 0.787 90 W N 0.901 122.246 121.300 0.075 0.000 2.465 90 W HA -0.032 4.628 4.660 0.001 0.000 0.268 90 W C 2.287 178.927 176.519 0.202 0.000 1.242 90 W CA 0.389 57.806 57.345 0.121 0.000 1.248 90 W CB -0.365 29.116 29.460 0.034 0.000 1.118 90 W HN -0.121 nan 8.180 nan 0.000 0.587 91 K N 0.025 120.605 120.400 0.299 0.000 2.062 91 K HA -0.010 4.310 4.320 0.001 0.000 0.205 91 K C 2.132 178.849 176.600 0.195 0.000 1.051 91 K CA 1.372 57.792 56.287 0.221 0.000 0.941 91 K CB -1.159 31.424 32.500 0.138 0.000 0.719 91 K HN 0.148 nan 8.250 nan 0.000 0.440 92 A N 0.933 123.844 122.820 0.153 0.000 1.902 92 A HA -0.156 4.165 4.320 0.001 0.000 0.217 92 A C 2.112 179.790 177.584 0.156 0.000 1.181 92 A CA 1.261 53.374 52.037 0.127 0.000 0.623 92 A CB -0.713 18.328 19.000 0.069 0.000 0.818 92 A HN 0.325 nan 8.150 nan 0.000 0.443 93 F N 0.970 120.936 119.950 0.027 0.000 2.102 93 F HA -0.166 4.362 4.527 0.001 0.000 0.298 93 F C 2.161 178.022 175.800 0.102 0.000 1.105 93 F CA 2.154 60.170 58.000 0.028 0.000 1.239 93 F CB -0.153 38.840 39.000 -0.010 0.000 0.991 93 F HN 0.189 nan 8.300 nan 0.000 0.474 94 E N -0.217 120.042 120.200 0.098 0.000 2.085 94 E HA -0.290 4.061 4.350 0.001 0.000 0.194 94 E C 2.108 178.651 176.600 -0.096 0.000 0.994 94 E CA 1.807 58.179 56.400 -0.047 0.000 0.801 94 E CB -0.873 28.937 29.700 0.184 0.000 0.743 94 E HN 0.656 nan 8.360 nan 0.000 0.453 95 H N 0.402 119.434 119.070 -0.064 0.000 2.357 95 H HA 0.023 4.579 4.556 0.001 0.000 0.301 95 H C 2.173 177.442 175.328 -0.098 0.000 1.082 95 H CA 1.386 57.398 56.048 -0.060 0.000 1.342 95 H CB -0.201 29.549 29.762 -0.021 0.000 1.389 95 H HN 0.024 nan 8.280 nan 0.000 0.511 96 L N 0.269 121.383 121.223 -0.182 0.000 2.109 96 L HA -0.127 4.214 4.340 0.001 0.000 0.207 96 L C 2.704 179.410 176.870 -0.274 0.000 1.086 96 L CA 1.232 55.942 54.840 -0.217 0.000 0.760 96 L CB -0.461 41.546 42.059 -0.086 0.000 0.910 96 L HN 0.245 nan 8.230 nan 0.000 0.437 97 K N 1.205 121.373 120.400 -0.386 0.000 2.032 97 K HA -0.239 4.082 4.320 0.001 0.000 0.209 97 K C 2.065 178.516 176.600 -0.248 0.000 1.048 97 K CA 1.789 57.851 56.287 -0.375 0.000 0.927 97 K CB 0.046 32.163 32.500 -0.638 0.000 0.712 97 K HN 0.095 nan 8.250 nan 0.000 0.441 98 K N 0.434 120.680 120.400 -0.258 0.000 2.025 98 K HA -0.009 4.312 4.320 0.001 0.000 0.207 98 K C 2.094 178.572 176.600 -0.203 0.000 1.049 98 K CA 1.480 57.650 56.287 -0.195 0.000 0.933 98 K CB -0.528 31.867 32.500 -0.174 0.000 0.714 98 K HN 0.287 nan 8.250 nan 0.000 0.438 99 A N 0.074 122.711 122.820 -0.305 0.000 1.933 99 A HA -0.111 4.209 4.320 0.001 0.000 0.218 99 A C 1.816 179.310 177.584 -0.150 0.000 1.175 99 A CA 1.383 53.265 52.037 -0.258 0.000 0.628 99 A CB -0.375 18.400 19.000 -0.375 0.000 0.814 99 A HN 0.159 nan 8.150 nan 0.000 0.444 100 L N -1.520 119.619 121.223 -0.140 0.000 2.509 100 L HA 0.116 4.456 4.340 0.001 0.000 0.222 100 L C 0.472 177.305 176.870 -0.062 0.000 1.123 100 L CA 0.683 55.471 54.840 -0.087 0.000 0.856 100 L CB -0.100 41.911 42.059 -0.079 0.000 0.985 100 L HN 0.282 nan 8.230 nan 0.000 0.456 101 K N -1.206 119.148 120.400 -0.075 0.000 3.192 101 K HA -0.165 4.155 4.320 0.001 0.000 0.278 101 K C 0.396 176.981 176.600 -0.026 0.000 1.164 101 K CA 0.864 57.122 56.287 -0.048 0.000 0.816 101 K CB -2.506 29.975 32.500 -0.031 0.000 1.256 101 K HN 0.292 nan 8.250 nan 0.000 0.497 102 A N 1.263 124.063 122.820 -0.033 0.000 2.511 102 A HA 0.115 4.436 4.320 0.001 0.000 0.242 102 A C 1.353 178.947 177.584 0.018 0.000 1.069 102 A CA 0.794 52.833 52.037 0.003 0.000 0.763 102 A CB 0.288 19.290 19.000 0.003 0.000 1.001 102 A HN 0.350 nan 8.150 nan 0.000 0.498 103 K N 0.843 121.268 120.400 0.041 0.000 2.354 103 K HA 0.153 4.474 4.320 0.001 0.000 0.194 103 K C 0.545 177.184 176.600 0.065 0.000 1.038 103 K CA 0.321 56.635 56.287 0.045 0.000 1.052 103 K CB 0.171 32.696 32.500 0.041 0.000 0.861 103 K HN 0.722 nan 8.250 nan 0.000 0.535 104 R N 0.407 120.959 120.500 0.085 0.000 2.566 104 R HA 0.261 4.602 4.340 0.001 0.000 0.271 104 R C -1.746 174.641 176.300 0.145 0.000 1.071 104 R CA -0.700 55.465 56.100 0.107 0.000 0.915 104 R CB 2.031 32.388 30.300 0.094 0.000 1.228 104 R HN 0.005 nan 8.270 nan 0.000 0.449 105 V N -0.424 119.598 119.914 0.180 0.000 3.114 105 V HA 0.650 4.770 4.120 0.001 0.000 0.308 105 V C -1.410 174.834 176.094 0.250 0.000 1.168 105 V CA -0.749 61.691 62.300 0.233 0.000 1.015 105 V CB 2.115 34.128 31.823 0.317 0.000 1.050 105 V HN 0.884 nan 8.190 nan 0.000 0.433 106 H N 1.496 120.650 119.070 0.141 0.000 2.782 106 H HA 0.804 5.360 4.556 0.001 0.000 0.347 106 H C -2.141 173.238 175.328 0.086 0.000 1.038 106 H CA -0.344 55.761 56.048 0.095 0.000 1.255 106 H CB 2.214 32.021 29.762 0.075 0.000 1.623 106 H HN 0.713 nan 8.280 nan 0.000 0.525 107 V N 5.632 125.377 119.914 -0.283 0.000 2.638 107 V HA 0.305 4.425 4.120 0.001 0.000 0.306 107 V C -0.326 175.600 176.094 -0.280 0.000 1.052 107 V CA -0.838 61.350 62.300 -0.186 0.000 0.885 107 V CB 1.937 33.691 31.823 -0.114 0.000 0.999 107 V HN 0.506 nan 8.190 nan 0.000 0.424 108 V N 3.472 123.260 119.914 -0.211 0.000 2.409 108 V HA 0.446 4.566 4.120 0.001 0.000 0.291 108 V C -0.120 175.780 176.094 -0.324 0.000 1.020 108 V CA -0.525 61.620 62.300 -0.259 0.000 0.848 108 V CB 1.711 33.398 31.823 -0.227 0.000 0.990 108 V HN 0.992 nan 8.190 nan 0.000 0.430 109 E N 4.333 124.365 120.200 -0.281 0.000 2.134 109 E HA 0.379 4.729 4.350 0.001 0.000 0.278 109 E C -0.943 175.472 176.600 -0.309 0.000 0.959 109 E CA -0.590 55.673 56.400 -0.230 0.000 0.783 109 E CB 0.675 30.366 29.700 -0.016 0.000 1.095 109 E HN 0.724 nan 8.360 nan 0.000 0.399 110 H N 3.106 122.107 119.070 -0.115 0.000 2.499 110 H HA 0.285 4.841 4.556 0.001 0.000 0.340 110 H C -0.665 174.575 175.328 -0.147 0.000 1.148 110 H CA -0.595 55.376 56.048 -0.130 0.000 1.215 110 H CB 1.600 31.258 29.762 -0.174 0.000 1.529 110 H HN 0.586 nan 8.280 nan 0.000 0.510 111 E N 2.616 122.833 120.200 0.029 0.000 2.073 111 E HA 0.208 4.559 4.350 0.001 0.000 0.269 111 E C -0.211 176.354 176.600 -0.059 0.000 0.917 111 E CA -0.894 55.485 56.400 -0.036 0.000 0.757 111 E CB 0.961 30.639 29.700 -0.037 0.000 1.111 111 E HN 0.141 nan 8.360 nan 0.000 0.410 112 R N 1.277 121.719 120.500 -0.096 0.000 2.265 112 R HA 0.294 4.635 4.340 0.001 0.000 0.314 112 R C 0.607 176.925 176.300 0.029 0.000 1.053 112 R CA -0.491 55.564 56.100 -0.076 0.000 0.931 112 R CB 0.692 30.884 30.300 -0.179 0.000 1.024 112 R HN 0.836 nan 8.270 nan 0.000 0.457 113 G N 3.283 112.108 108.800 0.043 0.000 2.353 113 G HA2 -0.332 3.629 3.960 0.001 0.000 0.294 113 G HA3 -0.332 3.629 3.960 0.001 0.000 0.294 113 G C -0.061 174.889 174.900 0.082 0.000 1.077 113 G CA -0.194 44.958 45.100 0.088 0.000 1.098 113 G HN 0.553 nan 8.290 nan 0.000 0.511 114 R N -0.275 120.247 120.500 0.037 0.000 2.484 114 R HA 0.165 4.506 4.340 0.001 0.000 0.293 114 R C 1.466 177.851 176.300 0.141 0.000 1.023 114 R CA -0.458 55.649 56.100 0.011 0.000 1.037 114 R CB 0.215 30.518 30.300 0.006 0.000 0.951 114 R HN 0.385 nan 8.270 nan 0.000 0.418 115 Y N 1.784 122.097 120.300 0.022 0.000 2.132 115 Y HA -0.296 4.255 4.550 0.000 0.000 0.280 115 Y C 1.719 177.628 175.900 0.016 0.000 1.193 115 Y CA 1.996 60.108 58.100 0.020 0.000 1.157 115 Y CB -0.563 37.908 38.460 0.019 0.000 0.966 115 Y HN 0.675 nan 8.280 nan 0.000 0.511 116 D N -1.269 119.238 120.400 0.179 0.000 2.363 116 D HA -0.065 4.576 4.640 0.001 0.000 0.226 116 D C 1.421 177.763 176.300 0.071 0.000 1.020 116 D CA 0.629 54.689 54.000 0.100 0.000 0.892 116 D CB -0.191 40.653 40.800 0.074 0.000 0.900 116 D HN 0.246 nan 8.370 nan 0.000 0.531 117 E N 0.363 120.609 120.200 0.077 0.000 2.166 117 E HA 0.138 4.489 4.350 0.001 0.000 0.192 117 E C 1.510 178.143 176.600 0.054 0.000 0.967 117 E CA 0.094 56.527 56.400 0.054 0.000 0.840 117 E CB 0.383 30.111 29.700 0.047 0.000 0.795 117 E HN 0.548 nan 8.360 nan 0.000 0.470 118 I N 0.000 120.614 120.570 0.074 0.000 2.984 118 I HA 0.000 4.171 4.170 0.001 0.000 0.288 118 I CA 0.000 61.336 61.300 0.060 0.000 1.566 118 I CB 0.000 38.048 38.000 0.079 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494