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_C 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 0.031 0.000 0.993 64 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 64 H CB 0.000 29.766 29.762 0.007 0.000 1.292 65 L N 2.546 123.894 121.223 0.208 0.000 2.349 65 L HA 0.512 4.851 4.340 -0.001 0.000 0.278 65 L C -0.067 176.899 176.870 0.160 0.000 0.996 65 L CA -0.629 54.303 54.840 0.152 0.000 0.825 65 L CB 2.041 44.139 42.059 0.067 0.000 1.243 65 L HN 0.892 nan 8.230 nan 0.000 0.412 66 T N 0.835 115.490 114.554 0.169 0.000 2.916 66 T HA 0.808 5.158 4.350 -0.001 0.000 0.292 66 T C -0.659 174.002 174.700 -0.066 0.000 1.055 66 T CA -0.778 61.338 62.100 0.027 0.000 1.009 66 T CB 2.779 71.693 68.868 0.077 0.000 1.118 66 T HN 0.526 nan 8.240 nan 0.000 0.497 67 I N 0.995 121.389 120.570 -0.294 0.000 2.722 67 I HA 0.438 4.608 4.170 -0.001 0.000 0.292 67 I C -1.718 174.069 176.117 -0.550 0.000 1.267 67 I CA -0.732 60.410 61.300 -0.263 0.000 1.036 67 I CB 1.701 39.617 38.000 -0.139 0.000 1.281 67 I HN 0.823 nan 8.210 nan 0.000 0.423 68 H N 5.185 124.276 119.070 0.035 0.000 2.924 68 H HA 0.340 4.896 4.556 -0.001 0.000 0.333 68 H C -0.772 174.567 175.328 0.019 0.000 0.979 68 H CA -0.526 55.509 56.048 -0.022 0.000 1.326 68 H CB 1.990 31.780 29.762 0.046 0.000 1.600 68 H HN 0.611 nan 8.280 nan 0.000 0.520 69 T N -0.104 114.433 114.554 -0.028 0.000 2.895 69 T HA 0.329 4.678 4.350 -0.001 0.000 0.283 69 T C -0.141 174.570 174.700 0.019 0.000 1.014 69 T CA -0.784 61.363 62.100 0.077 0.000 1.037 69 T CB 1.558 70.435 68.868 0.015 0.000 1.006 69 T HN 0.533 nan 8.240 nan 0.000 0.468 70 W N 2.859 124.250 121.300 0.151 0.000 2.319 70 W HA 0.288 4.948 4.660 -0.000 0.000 0.288 70 W C -2.471 174.110 176.519 0.102 0.000 0.959 70 W CA -2.208 55.249 57.345 0.186 0.000 1.784 70 W CB 1.439 31.153 29.460 0.424 0.000 1.848 70 W HN 0.664 nan 8.180 nan 0.000 0.408 71 P HA -0.280 nan 4.420 nan 0.000 0.217 71 P C 1.743 179.066 177.300 0.040 0.000 1.148 71 P CA 2.035 65.182 63.100 0.079 0.000 0.834 71 P CB 0.171 31.879 31.700 0.013 0.000 0.783 72 E N -1.393 118.773 120.200 -0.057 0.000 2.409 72 E HA -0.185 4.165 4.350 -0.001 0.000 0.198 72 E C 0.557 176.985 176.600 -0.286 0.000 1.024 72 E CA 1.353 57.612 56.400 -0.236 0.000 0.861 72 E CB -0.663 28.782 29.700 -0.426 0.000 0.788 72 E HN 0.352 nan 8.360 nan 0.000 0.521 73 Y N -0.362 120.051 120.300 0.189 0.000 2.527 73 Y HA 0.389 4.938 4.550 -0.001 0.000 0.247 73 Y C 1.569 177.568 175.900 0.165 0.000 1.138 73 Y CA -0.286 57.905 58.100 0.152 0.000 1.228 73 Y CB 0.939 39.478 38.460 0.133 0.000 1.252 73 Y HN 0.159 nan 8.280 nan 0.000 0.531 74 G N 0.473 109.441 108.800 0.281 0.000 2.198 74 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 74 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 74 G C -0.233 174.828 174.900 0.267 0.000 1.025 74 G CA 0.545 45.773 45.100 0.213 0.000 0.769 74 G HN 0.442 nan 8.290 nan 0.000 0.507 75 Y N 0.318 120.756 120.300 0.229 0.000 2.446 75 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 75 Y C -0.116 175.960 175.900 0.293 0.000 1.055 75 Y CA -0.770 57.454 58.100 0.206 0.000 1.101 75 Y CB 1.945 40.482 38.460 0.128 0.000 1.221 75 Y HN 0.835 nan 8.280 nan 0.000 0.460 76 A N 3.708 126.031 122.820 -0.828 0.000 2.437 76 A HA 0.784 5.103 4.320 -0.001 0.000 0.293 76 A C -1.599 175.539 177.584 -0.744 0.000 1.038 76 A CA -0.366 51.347 52.037 -0.540 0.000 0.708 76 A CB 0.573 19.470 19.000 -0.171 0.000 1.251 76 A HN 1.232 nan 8.150 nan 0.000 0.409 77 A N 3.097 125.739 122.820 -0.295 0.000 2.260 77 A HA 0.698 5.017 4.320 -0.001 0.000 0.312 77 A C -0.355 177.296 177.584 0.112 0.000 1.321 77 A CA -0.136 51.921 52.037 0.033 0.000 0.928 77 A CB -0.271 18.961 19.000 0.387 0.000 1.158 77 A HN 0.733 nan 8.150 nan 0.000 0.542 78 I N 1.924 122.541 120.570 0.078 0.000 2.530 78 I HA 0.373 4.543 4.170 -0.001 0.000 0.297 78 I C -1.075 175.106 176.117 0.107 0.000 1.011 78 I CA -0.611 60.736 61.300 0.079 0.000 1.107 78 I CB 2.392 40.420 38.000 0.048 0.000 1.285 78 I HN 0.579 nan 8.210 nan 0.000 0.436 79 D N 6.291 126.766 120.400 0.125 0.000 2.757 79 D HA 0.544 5.184 4.640 -0.001 0.000 0.249 79 D C -0.984 175.381 176.300 0.109 0.000 1.168 79 D CA -0.225 53.860 54.000 0.141 0.000 0.870 79 D CB 2.152 43.108 40.800 0.261 0.000 1.411 79 D HN 0.260 nan 8.370 nan 0.000 0.525 80 L N 3.013 124.252 121.223 0.027 0.000 2.417 80 L HA 0.402 4.741 4.340 -0.001 0.000 0.259 80 L C -1.186 175.689 176.870 0.009 0.000 1.023 80 L CA -0.817 54.021 54.840 -0.004 0.000 0.901 80 L CB 0.721 42.740 42.059 -0.066 0.000 1.227 80 L HN 0.290 nan 8.230 nan 0.000 0.454 81 F N 3.536 123.338 119.950 -0.247 0.000 2.332 81 F HA 0.575 5.101 4.527 -0.001 0.000 0.368 81 F C 0.252 175.930 175.800 -0.203 0.000 1.110 81 F CA -0.998 56.834 58.000 -0.281 0.000 1.087 81 F CB 1.180 39.860 39.000 -0.534 0.000 1.235 81 F HN 0.400 nan 8.300 nan 0.000 0.470 82 T N 2.656 117.323 114.554 0.189 0.000 2.912 82 T HA 0.702 5.052 4.350 -0.001 0.000 0.288 82 T C -0.880 173.838 174.700 0.030 0.000 1.030 82 T CA -0.650 61.448 62.100 -0.004 0.000 1.020 82 T CB 1.330 70.210 68.868 0.020 0.000 1.056 82 T HN 0.589 nan 8.240 nan 0.000 0.480 83 C N 1.544 120.814 119.300 -0.051 0.000 2.408 83 C HA 1.004 5.464 4.460 -0.001 0.000 0.321 83 C C 0.934 175.936 174.990 0.019 0.000 1.245 83 C CA 0.429 59.446 59.018 -0.003 0.000 1.523 83 C CB 0.197 27.900 27.740 -0.063 0.000 2.178 83 C HN 1.588 nan 8.230 nan 0.000 0.488 84 G N 3.446 112.276 108.800 0.050 0.000 2.619 84 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.686 84 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.686 84 G C 0.340 175.271 174.900 0.052 0.000 1.256 84 G CA 0.216 45.346 45.100 0.051 0.000 0.826 84 G HN 0.781 nan 8.290 nan 0.000 0.619 85 E N 0.213 120.445 120.200 0.053 0.000 2.285 85 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 85 E C 1.488 178.115 176.600 0.043 0.000 0.997 85 E CA 1.760 58.190 56.400 0.050 0.000 0.845 85 E CB -0.273 29.457 29.700 0.049 0.000 0.782 85 E HN 0.756 nan 8.360 nan 0.000 0.491 86 D N 1.243 121.665 120.400 0.036 0.000 2.347 86 D HA -0.038 4.602 4.640 -0.001 0.000 0.215 86 D C 0.383 176.702 176.300 0.031 0.000 0.976 86 D CA 0.109 54.127 54.000 0.030 0.000 0.884 86 D CB 0.123 40.936 40.800 0.022 0.000 0.915 86 D HN 0.007 nan 8.370 nan 0.000 0.526 87 V N 1.200 121.136 119.914 0.036 0.000 2.448 87 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 87 V C -0.743 175.387 176.094 0.059 0.000 1.025 87 V CA -0.950 61.372 62.300 0.037 0.000 0.859 87 V CB 1.739 33.574 31.823 0.020 0.000 0.988 87 V HN -0.077 nan 8.190 nan 0.000 0.431 88 D N 6.674 127.118 120.400 0.073 0.000 2.414 88 D HA 0.414 5.053 4.640 -0.001 0.000 0.232 88 D C -1.242 175.123 176.300 0.108 0.000 1.070 88 D CA -2.076 51.995 54.000 0.118 0.000 0.839 88 D CB 2.482 43.366 40.800 0.140 0.000 1.079 88 D HN 0.250 nan 8.370 nan 0.000 0.521 89 P HA -0.078 nan 4.420 nan 0.000 0.221 89 P C 1.113 178.366 177.300 -0.079 0.000 1.150 89 P CA 0.681 63.749 63.100 -0.053 0.000 0.800 89 P CB 0.142 31.743 31.700 -0.165 0.000 0.787 90 W N 0.744 122.098 121.300 0.089 0.000 2.519 90 W HA 0.014 4.673 4.660 -0.001 0.000 0.266 90 W C 2.322 178.963 176.519 0.203 0.000 1.253 90 W CA 0.402 57.832 57.345 0.142 0.000 1.274 90 W CB -0.441 29.057 29.460 0.063 0.000 1.114 90 W HN -0.145 nan 8.180 nan 0.000 0.596 91 K N 0.132 120.715 120.400 0.305 0.000 2.155 91 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 91 K C 2.072 178.779 176.600 0.177 0.000 1.052 91 K CA 1.321 57.735 56.287 0.212 0.000 0.948 91 K CB -0.936 31.644 32.500 0.135 0.000 0.728 91 K HN 0.165 nan 8.250 nan 0.000 0.448 92 A N 0.748 123.657 122.820 0.149 0.000 1.872 92 A HA -0.138 4.182 4.320 -0.001 0.000 0.214 92 A C 2.092 179.758 177.584 0.136 0.000 1.187 92 A CA 1.107 53.218 52.037 0.122 0.000 0.614 92 A CB -0.741 18.303 19.000 0.072 0.000 0.826 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 F N 1.135 121.091 119.950 0.009 0.000 2.091 93 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 93 F C 2.040 177.883 175.800 0.071 0.000 1.103 93 F CA 2.427 60.424 58.000 -0.005 0.000 1.228 93 F CB -0.335 38.615 39.000 -0.082 0.000 0.984 93 F HN 0.290 nan 8.300 nan 0.000 0.477 94 E N -0.367 119.808 120.200 -0.041 0.000 2.077 94 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 94 E C 2.145 178.669 176.600 -0.127 0.000 0.989 94 E CA 1.801 58.122 56.400 -0.132 0.000 0.800 94 E CB -0.583 29.199 29.700 0.136 0.000 0.746 94 E HN 0.686 nan 8.360 nan 0.000 0.452 95 H N -0.440 118.572 119.070 -0.097 0.000 2.389 95 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 95 H C 1.824 177.085 175.328 -0.112 0.000 1.081 95 H CA 1.696 57.697 56.048 -0.077 0.000 1.345 95 H CB -0.122 29.619 29.762 -0.034 0.000 1.393 95 H HN 0.169 nan 8.280 nan 0.000 0.520 96 L N 0.009 121.078 121.223 -0.256 0.000 2.109 96 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 96 L C 2.647 179.336 176.870 -0.303 0.000 1.086 96 L CA 1.027 55.696 54.840 -0.284 0.000 0.760 96 L CB -0.437 41.533 42.059 -0.149 0.000 0.910 96 L HN 0.208 nan 8.230 nan 0.000 0.437 97 K N 1.004 121.161 120.400 -0.406 0.000 2.103 97 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 97 K C 2.050 178.509 176.600 -0.235 0.000 1.048 97 K CA 1.615 57.676 56.287 -0.377 0.000 0.930 97 K CB 0.127 32.253 32.500 -0.624 0.000 0.716 97 K HN 0.045 nan 8.250 nan 0.000 0.444 98 K N 0.330 120.588 120.400 -0.237 0.000 2.007 98 K HA 0.074 4.393 4.320 -0.001 0.000 0.206 98 K C 1.986 178.483 176.600 -0.172 0.000 1.047 98 K CA 1.376 57.562 56.287 -0.168 0.000 0.937 98 K CB -0.640 31.776 32.500 -0.140 0.000 0.718 98 K HN 0.187 nan 8.250 nan 0.000 0.438 99 A N 0.281 122.945 122.820 -0.259 0.000 1.883 99 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 99 A C 1.835 179.335 177.584 -0.139 0.000 1.186 99 A CA 1.624 53.529 52.037 -0.222 0.000 0.624 99 A CB -0.655 18.151 19.000 -0.324 0.000 0.822 99 A HN 0.208 nan 8.150 nan 0.000 0.444 100 L N -0.953 120.187 121.223 -0.138 0.000 2.552 100 L HA 0.063 4.403 4.340 -0.001 0.000 0.227 100 L C 0.683 177.517 176.870 -0.061 0.000 1.146 100 L CA 0.955 55.743 54.840 -0.086 0.000 0.858 100 L CB -0.563 41.447 42.059 -0.082 0.000 0.969 100 L HN 0.396 nan 8.230 nan 0.000 0.451 101 K N -0.691 119.666 120.400 -0.072 0.000 3.077 101 K HA -0.204 4.116 4.320 -0.001 0.000 0.264 101 K C 0.431 177.017 176.600 -0.023 0.000 1.008 101 K CA 0.403 56.663 56.287 -0.045 0.000 0.740 101 K CB -1.862 30.621 32.500 -0.028 0.000 1.273 101 K HN 0.348 nan 8.250 nan 0.000 0.477 102 A N 1.695 124.497 122.820 -0.031 0.000 2.462 102 A HA 0.125 4.444 4.320 -0.001 0.000 0.243 102 A C 1.207 178.802 177.584 0.018 0.000 1.076 102 A CA 0.087 52.126 52.037 0.003 0.000 0.773 102 A CB 0.270 19.271 19.000 0.003 0.000 1.010 102 A HN 0.410 nan 8.150 nan 0.000 0.493 103 K N 1.359 121.783 120.400 0.040 0.000 2.374 103 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 103 K C 0.306 176.944 176.600 0.063 0.000 1.040 103 K CA 0.028 56.341 56.287 0.044 0.000 1.085 103 K CB 0.746 33.269 32.500 0.037 0.000 0.873 103 K HN 0.594 nan 8.250 nan 0.000 0.539 104 R N 1.393 121.942 120.500 0.082 0.000 2.515 104 R HA 0.268 4.608 4.340 -0.001 0.000 0.278 104 R C -1.705 174.677 176.300 0.136 0.000 1.107 104 R CA -0.582 55.579 56.100 0.101 0.000 0.945 104 R CB 2.166 32.520 30.300 0.091 0.000 1.219 104 R HN 0.074 nan 8.270 nan 0.000 0.434 105 V N 0.142 120.155 119.914 0.165 0.000 3.007 105 V HA 0.656 4.776 4.120 -0.001 0.000 0.311 105 V C -1.492 174.731 176.094 0.215 0.000 1.120 105 V CA -0.702 61.727 62.300 0.216 0.000 0.980 105 V CB 2.107 34.117 31.823 0.311 0.000 1.033 105 V HN 0.874 nan 8.190 nan 0.000 0.429 106 H N 2.289 121.429 119.070 0.116 0.000 2.782 106 H HA 0.805 5.361 4.556 -0.001 0.000 0.347 106 H C -2.093 173.261 175.328 0.043 0.000 1.038 106 H CA -0.312 55.777 56.048 0.069 0.000 1.255 106 H CB 2.109 31.905 29.762 0.056 0.000 1.623 106 H HN 0.738 nan 8.280 nan 0.000 0.525 107 V N 5.604 125.390 119.914 -0.214 0.000 2.638 107 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 107 V C -0.398 175.579 176.094 -0.196 0.000 1.052 107 V CA -0.893 61.322 62.300 -0.142 0.000 0.885 107 V CB 1.913 33.589 31.823 -0.244 0.000 0.999 107 V HN 0.508 nan 8.190 nan 0.000 0.424 108 V N 3.715 123.549 119.914 -0.133 0.000 2.540 108 V HA 0.609 4.729 4.120 -0.001 0.000 0.302 108 V C -0.404 175.519 176.094 -0.285 0.000 1.035 108 V CA -0.254 61.931 62.300 -0.193 0.000 0.873 108 V CB 1.796 33.502 31.823 -0.194 0.000 0.992 108 V HN 1.055 nan 8.190 nan 0.000 0.428 109 E N 5.568 125.641 120.200 -0.212 0.000 2.134 109 E HA 0.408 4.758 4.350 -0.001 0.000 0.278 109 E C -1.187 175.288 176.600 -0.208 0.000 0.959 109 E CA -0.632 55.675 56.400 -0.155 0.000 0.783 109 E CB 0.651 30.392 29.700 0.068 0.000 1.095 109 E HN 0.834 nan 8.360 nan 0.000 0.399 110 H N 2.929 121.953 119.070 -0.076 0.000 2.499 110 H HA 0.286 4.842 4.556 -0.001 0.000 0.340 110 H C -0.605 174.651 175.328 -0.119 0.000 1.148 110 H CA -0.538 55.450 56.048 -0.099 0.000 1.215 110 H CB 1.474 31.149 29.762 -0.145 0.000 1.529 110 H HN 0.561 nan 8.280 nan 0.000 0.510 111 E N 2.607 122.832 120.200 0.041 0.000 2.146 111 E HA 0.268 4.617 4.350 -0.001 0.000 0.282 111 E C -0.107 176.448 176.600 -0.075 0.000 0.989 111 E CA -0.895 55.486 56.400 -0.031 0.000 0.799 111 E CB 1.305 30.983 29.700 -0.036 0.000 1.088 111 E HN 0.164 nan 8.360 nan 0.000 0.397 112 R N 1.197 121.633 120.500 -0.108 0.000 2.338 112 R HA 0.368 4.707 4.340 -0.001 0.000 0.317 112 R C 0.346 176.644 176.300 -0.002 0.000 0.968 112 R CA -0.729 55.301 56.100 -0.116 0.000 0.849 112 R CB 1.217 31.335 30.300 -0.303 0.000 1.128 112 R HN 0.871 nan 8.270 nan 0.000 0.448 113 G N 3.236 112.043 108.800 0.012 0.000 2.368 113 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.290 113 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.290 113 G C -0.092 174.827 174.900 0.031 0.000 1.098 113 G CA -0.215 44.920 45.100 0.059 0.000 1.073 113 G HN 0.540 nan 8.290 nan 0.000 0.511 114 R N -0.396 120.101 120.500 -0.005 0.000 2.484 114 R HA 0.180 4.519 4.340 -0.001 0.000 0.293 114 R C 1.301 177.656 176.300 0.092 0.000 1.023 114 R CA -0.374 55.703 56.100 -0.039 0.000 1.037 114 R CB 0.290 30.577 30.300 -0.021 0.000 0.951 114 R HN 0.370 nan 8.270 nan 0.000 0.418 115 Y N 1.652 121.966 120.300 0.023 0.000 2.193 115 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 115 Y C 1.881 177.791 175.900 0.016 0.000 1.166 115 Y CA 1.529 59.642 58.100 0.021 0.000 1.181 115 Y CB -0.503 37.969 38.460 0.020 0.000 0.976 115 Y HN 0.646 nan 8.280 nan 0.000 0.520 116 D N -0.708 119.792 120.400 0.168 0.000 2.352 116 D HA -0.078 4.562 4.640 -0.001 0.000 0.232 116 D C 1.026 177.367 176.300 0.068 0.000 1.055 116 D CA 0.569 54.627 54.000 0.096 0.000 0.891 116 D CB -0.083 40.757 40.800 0.067 0.000 0.897 116 D HN 0.331 nan 8.370 nan 0.000 0.529 117 E N 0.007 120.252 120.200 0.077 0.000 2.399 117 E HA 0.194 4.544 4.350 -0.001 0.000 0.206 117 E C 1.428 178.062 176.600 0.058 0.000 0.812 117 E CA -0.049 56.383 56.400 0.053 0.000 1.138 117 E CB 0.803 30.527 29.700 0.040 0.000 1.140 117 E HN 0.481 nan 8.360 nan 0.000 0.536 118 I N 0.000 120.620 120.570 0.083 0.000 2.984 118 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 118 I CA 0.000 61.345 61.300 0.075 0.000 1.566 118 I CB 0.000 38.062 38.000 0.104 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494