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_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 0.000 175.335 175.328 0.012 0.000 0.993 64 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 64 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 65 L N 2.386 123.741 121.223 0.219 0.000 2.381 65 L HA 0.527 4.867 4.340 0.000 0.000 0.274 65 L C -0.156 176.806 176.870 0.153 0.000 0.988 65 L CA -0.622 54.313 54.840 0.158 0.000 0.824 65 L CB 2.142 44.240 42.059 0.064 0.000 1.263 65 L HN 0.927 nan 8.230 nan 0.000 0.410 66 T N 0.676 115.321 114.554 0.152 0.000 2.916 66 T HA 0.831 5.181 4.350 0.000 0.000 0.292 66 T C -0.691 173.965 174.700 -0.073 0.000 1.064 66 T CA -0.814 61.291 62.100 0.007 0.000 1.011 66 T CB 2.779 71.674 68.868 0.046 0.000 1.152 66 T HN 0.548 nan 8.240 nan 0.000 0.510 67 I N 0.673 121.061 120.570 -0.304 0.000 2.743 67 I HA 0.425 4.595 4.170 0.000 0.000 0.292 67 I C -1.833 173.927 176.117 -0.595 0.000 1.343 67 I CA -0.687 60.445 61.300 -0.279 0.000 1.038 67 I CB 1.748 39.656 38.000 -0.154 0.000 1.311 67 I HN 0.843 nan 8.210 nan 0.000 0.426 68 H N 5.011 124.035 119.070 -0.078 0.000 2.840 68 H HA 0.384 4.940 4.556 0.000 0.000 0.340 68 H C -0.899 174.233 175.328 -0.326 0.000 1.004 68 H CA -0.557 55.344 56.048 -0.244 0.000 1.288 68 H CB 2.118 31.749 29.762 -0.219 0.000 1.607 68 H HN 0.606 nan 8.280 nan 0.000 0.522 69 T N 0.231 114.594 114.554 -0.318 0.000 2.855 69 T HA 0.309 4.659 4.350 0.000 0.000 0.281 69 T C -0.350 174.203 174.700 -0.246 0.000 1.007 69 T CA -0.822 61.186 62.100 -0.153 0.000 1.009 69 T CB 1.312 70.134 68.868 -0.077 0.000 0.983 69 T HN 0.494 nan 8.240 nan 0.000 0.455 70 W N 3.607 124.994 121.300 0.145 0.000 2.351 70 W HA 0.287 4.947 4.660 0.000 0.000 0.320 70 W C -2.411 174.175 176.519 0.112 0.000 0.947 70 W CA -2.305 55.162 57.345 0.203 0.000 1.565 70 W CB 1.132 30.873 29.460 0.469 0.000 1.409 70 W HN 0.657 nan 8.180 nan 0.000 0.399 71 P HA -0.290 nan 4.420 nan 0.000 0.216 71 P C 1.826 179.137 177.300 0.018 0.000 1.154 71 P CA 2.327 65.463 63.100 0.061 0.000 0.865 71 P CB 0.199 31.901 31.700 0.002 0.000 0.789 72 E N -1.011 119.128 120.200 -0.100 0.000 2.267 72 E HA -0.212 4.138 4.350 0.000 0.000 0.197 72 E C 0.782 177.186 176.600 -0.328 0.000 0.998 72 E CA 1.595 57.815 56.400 -0.299 0.000 0.830 72 E CB -1.000 28.369 29.700 -0.551 0.000 0.751 72 E HN 0.384 nan 8.360 nan 0.000 0.491 73 Y N -0.164 120.244 120.300 0.181 0.000 2.481 73 Y HA 0.425 4.975 4.550 0.000 0.000 0.247 73 Y C 1.568 177.573 175.900 0.174 0.000 1.151 73 Y CA -0.278 57.912 58.100 0.150 0.000 1.238 73 Y CB 0.724 39.263 38.460 0.132 0.000 1.179 73 Y HN 0.153 nan 8.280 nan 0.000 0.524 74 G N 0.627 109.594 108.800 0.277 0.000 2.249 74 G HA2 -0.362 3.598 3.960 0.000 0.000 0.273 74 G HA3 -0.362 3.598 3.960 0.000 0.000 0.273 74 G C -0.381 174.695 174.900 0.294 0.000 1.036 74 G CA 0.507 45.738 45.100 0.219 0.000 0.824 74 G HN 0.459 nan 8.290 nan 0.000 0.504 75 Y N 0.064 120.520 120.300 0.260 0.000 2.429 75 Y HA 0.694 5.244 4.550 0.000 0.000 0.342 75 Y C -0.211 175.911 175.900 0.369 0.000 1.004 75 Y CA -0.954 57.303 58.100 0.262 0.000 1.075 75 Y CB 1.950 40.533 38.460 0.205 0.000 1.214 75 Y HN 0.827 nan 8.280 nan 0.000 0.455 76 A N 4.103 126.529 122.820 -0.657 0.000 2.381 76 A HA 0.828 5.148 4.320 0.000 0.000 0.299 76 A C -1.518 175.691 177.584 -0.625 0.000 1.049 76 A CA -0.369 51.390 52.037 -0.465 0.000 0.715 76 A CB 0.641 19.553 19.000 -0.147 0.000 1.222 76 A HN 1.236 nan 8.150 nan 0.000 0.428 77 A N 2.971 125.643 122.820 -0.246 0.000 2.260 77 A HA 0.727 5.047 4.320 0.000 0.000 0.308 77 A C -0.413 177.246 177.584 0.126 0.000 1.254 77 A CA -0.184 51.893 52.037 0.066 0.000 0.874 77 A CB -0.134 19.122 19.000 0.427 0.000 1.153 77 A HN 0.745 nan 8.150 nan 0.000 0.527 78 I N 1.862 122.495 120.570 0.106 0.000 2.569 78 I HA 0.371 4.541 4.170 0.000 0.000 0.296 78 I C -1.215 174.975 176.117 0.120 0.000 1.028 78 I CA -0.643 60.715 61.300 0.096 0.000 1.082 78 I CB 2.538 40.578 38.000 0.067 0.000 1.264 78 I HN 0.579 nan 8.210 nan 0.000 0.429 79 D N 6.288 126.768 120.400 0.133 0.000 2.629 79 D HA 0.549 5.189 4.640 0.000 0.000 0.250 79 D C -0.971 175.399 176.300 0.118 0.000 1.126 79 D CA -0.208 53.880 54.000 0.147 0.000 0.852 79 D CB 2.134 43.088 40.800 0.257 0.000 1.335 79 D HN 0.261 nan 8.370 nan 0.000 0.518 80 L N 2.998 124.242 121.223 0.035 0.000 2.384 80 L HA 0.411 4.751 4.340 0.000 0.000 0.261 80 L C -1.170 175.701 176.870 0.003 0.000 1.024 80 L CA -0.830 54.008 54.840 -0.003 0.000 0.899 80 L CB 0.661 42.680 42.059 -0.066 0.000 1.243 80 L HN 0.279 nan 8.230 nan 0.000 0.449 81 F N 3.504 123.307 119.950 -0.245 0.000 2.375 81 F HA 0.638 5.165 4.527 0.000 0.000 0.361 81 F C 0.220 175.879 175.800 -0.236 0.000 1.117 81 F CA -0.923 56.903 58.000 -0.291 0.000 1.037 81 F CB 1.190 39.881 39.000 -0.516 0.000 1.192 81 F HN 0.425 nan 8.300 nan 0.000 0.452 82 T N 2.483 117.159 114.554 0.203 0.000 2.926 82 T HA 0.812 5.163 4.350 0.000 0.000 0.289 82 T C -0.721 173.998 174.700 0.032 0.000 1.054 82 T CA -0.663 61.432 62.100 -0.009 0.000 1.015 82 T CB 1.650 70.521 68.868 0.004 0.000 1.167 82 T HN 0.604 nan 8.240 nan 0.000 0.526 83 C N -0.323 118.957 119.300 -0.034 0.000 2.971 83 C HA 1.010 5.470 4.460 0.000 0.000 0.310 83 C C 0.766 175.767 174.990 0.019 0.000 1.285 83 C CA 0.273 59.295 59.018 0.005 0.000 1.593 83 C CB 0.856 28.568 27.740 -0.047 0.000 2.076 83 C HN 1.699 nan 8.230 nan 0.000 0.472 84 G N 2.274 111.101 108.800 0.045 0.000 2.767 84 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 84 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 84 G C 0.364 175.297 174.900 0.055 0.000 1.213 84 G CA 0.320 45.449 45.100 0.047 0.000 0.803 84 G HN 0.999 nan 8.290 nan 0.000 0.603 85 E N 1.064 121.300 120.200 0.061 0.000 2.268 85 E HA -0.133 4.217 4.350 0.000 0.000 0.195 85 E C 1.378 178.010 176.600 0.052 0.000 0.995 85 E CA 1.868 58.305 56.400 0.062 0.000 0.836 85 E CB -0.249 29.488 29.700 0.061 0.000 0.763 85 E HN 0.773 nan 8.360 nan 0.000 0.491 86 D N 0.940 121.365 120.400 0.042 0.000 2.336 86 D HA 0.004 4.644 4.640 0.000 0.000 0.229 86 D C 0.035 176.356 176.300 0.035 0.000 1.061 86 D CA -0.151 53.870 54.000 0.035 0.000 0.875 86 D CB 0.178 40.993 40.800 0.025 0.000 0.904 86 D HN -0.012 nan 8.370 nan 0.000 0.525 87 V N 1.511 121.449 119.914 0.039 0.000 2.349 87 V HA 0.168 4.288 4.120 0.000 0.000 0.284 87 V C -0.753 175.374 176.094 0.055 0.000 1.014 87 V CA -0.995 61.327 62.300 0.036 0.000 0.826 87 V CB 1.447 33.281 31.823 0.018 0.000 1.009 87 V HN -0.051 nan 8.190 nan 0.000 0.431 88 D N 7.494 127.936 120.400 0.070 0.000 2.373 88 D HA 0.387 5.027 4.640 0.000 0.000 0.227 88 D C -1.037 175.316 176.300 0.089 0.000 1.091 88 D CA -2.116 51.950 54.000 0.111 0.000 0.840 88 D CB 2.297 43.186 40.800 0.147 0.000 1.060 88 D HN 0.244 nan 8.370 nan 0.000 0.502 89 P HA -0.078 nan 4.420 nan 0.000 0.221 89 P C 1.008 178.237 177.300 -0.120 0.000 1.150 89 P CA 0.715 63.756 63.100 -0.099 0.000 0.800 89 P CB 0.054 31.620 31.700 -0.224 0.000 0.787 90 W N 0.594 121.949 121.300 0.092 0.000 2.595 90 W HA 0.037 4.697 4.660 0.000 0.000 0.257 90 W C 2.220 178.865 176.519 0.210 0.000 1.267 90 W CA 0.247 57.681 57.345 0.148 0.000 1.300 90 W CB -0.349 29.153 29.460 0.071 0.000 1.120 90 W HN -0.141 nan 8.180 nan 0.000 0.618 91 K N 0.006 120.586 120.400 0.299 0.000 2.228 91 K HA 0.061 4.381 4.320 0.000 0.000 0.202 91 K C 2.028 178.732 176.600 0.175 0.000 1.051 91 K CA 1.136 57.550 56.287 0.212 0.000 0.960 91 K CB -0.655 31.927 32.500 0.137 0.000 0.743 91 K HN 0.158 nan 8.250 nan 0.000 0.458 92 A N 0.582 123.491 122.820 0.148 0.000 1.898 92 A HA -0.110 4.210 4.320 0.000 0.000 0.214 92 A C 2.058 179.736 177.584 0.156 0.000 1.183 92 A CA 0.851 52.960 52.037 0.121 0.000 0.622 92 A CB -0.646 18.394 19.000 0.066 0.000 0.824 92 A HN 0.288 nan 8.150 nan 0.000 0.444 93 F N 1.189 121.159 119.950 0.033 0.000 2.069 93 F HA -0.211 4.316 4.527 0.000 0.000 0.298 93 F C 2.072 177.936 175.800 0.107 0.000 1.113 93 F CA 2.432 60.457 58.000 0.041 0.000 1.214 93 F CB -0.417 38.593 39.000 0.017 0.000 0.978 93 F HN 0.283 nan 8.300 nan 0.000 0.474 94 E N -0.291 119.897 120.200 -0.020 0.000 2.085 94 E HA -0.291 4.059 4.350 0.000 0.000 0.194 94 E C 2.158 178.670 176.600 -0.146 0.000 0.994 94 E CA 1.917 58.227 56.400 -0.150 0.000 0.801 94 E CB -0.604 29.175 29.700 0.132 0.000 0.743 94 E HN 0.699 nan 8.360 nan 0.000 0.453 95 H N -0.293 118.721 119.070 -0.093 0.000 2.293 95 H HA -0.027 4.529 4.556 0.000 0.000 0.300 95 H C 1.977 177.237 175.328 -0.114 0.000 1.082 95 H CA 2.036 58.039 56.048 -0.074 0.000 1.308 95 H CB -0.349 29.394 29.762 -0.033 0.000 1.375 95 H HN 0.176 nan 8.280 nan 0.000 0.495 96 L N 0.206 121.307 121.223 -0.203 0.000 2.046 96 L HA -0.180 4.160 4.340 0.000 0.000 0.208 96 L C 2.735 179.428 176.870 -0.294 0.000 1.077 96 L CA 1.478 56.173 54.840 -0.240 0.000 0.747 96 L CB -0.520 41.477 42.059 -0.103 0.000 0.896 96 L HN 0.274 nan 8.230 nan 0.000 0.432 97 K N 1.199 121.353 120.400 -0.410 0.000 2.032 97 K HA -0.263 4.057 4.320 0.000 0.000 0.209 97 K C 2.129 178.584 176.600 -0.242 0.000 1.048 97 K CA 1.904 57.966 56.287 -0.375 0.000 0.927 97 K CB -0.082 32.063 32.500 -0.592 0.000 0.712 97 K HN 0.055 nan 8.250 nan 0.000 0.441 98 K N 0.668 120.918 120.400 -0.250 0.000 2.002 98 K HA -0.041 4.279 4.320 0.000 0.000 0.209 98 K C 1.933 178.415 176.600 -0.196 0.000 1.048 98 K CA 1.876 58.051 56.287 -0.187 0.000 0.930 98 K CB -0.762 31.636 32.500 -0.170 0.000 0.714 98 K HN 0.148 nan 8.250 nan 0.000 0.438 99 A N 0.165 122.805 122.820 -0.300 0.000 1.908 99 A HA -0.118 4.202 4.320 0.000 0.000 0.218 99 A C 2.031 179.525 177.584 -0.149 0.000 1.181 99 A CA 1.817 53.699 52.037 -0.259 0.000 0.627 99 A CB -0.585 18.189 19.000 -0.377 0.000 0.818 99 A HN 0.316 nan 8.150 nan 0.000 0.445 100 L N -1.525 119.618 121.223 -0.133 0.000 2.446 100 L HA 0.084 4.424 4.340 0.000 0.000 0.219 100 L C 0.895 177.732 176.870 -0.054 0.000 1.116 100 L CA 1.217 56.010 54.840 -0.079 0.000 0.844 100 L CB -0.210 41.807 42.059 -0.071 0.000 0.970 100 L HN 0.471 nan 8.230 nan 0.000 0.457 101 K N -1.531 118.830 120.400 -0.065 0.000 3.281 101 K HA -0.200 4.120 4.320 0.000 0.000 0.295 101 K C 0.579 177.170 176.600 -0.015 0.000 1.233 101 K CA 0.470 56.735 56.287 -0.038 0.000 0.866 101 K CB -2.436 30.051 32.500 -0.022 0.000 1.265 101 K HN 0.296 nan 8.250 nan 0.000 0.482 102 A N 1.529 124.337 122.820 -0.021 0.000 2.584 102 A HA 0.045 4.365 4.320 0.000 0.000 0.239 102 A C 1.089 178.693 177.584 0.033 0.000 1.043 102 A CA 0.528 52.575 52.037 0.016 0.000 0.756 102 A CB 0.299 19.308 19.000 0.015 0.000 0.963 102 A HN 0.203 nan 8.150 nan 0.000 0.511 103 K N 0.616 121.049 120.400 0.055 0.000 2.353 103 K HA 0.163 4.483 4.320 0.000 0.000 0.195 103 K C 0.516 177.161 176.600 0.075 0.000 1.031 103 K CA 0.536 56.857 56.287 0.057 0.000 1.079 103 K CB 0.342 32.871 32.500 0.050 0.000 0.857 103 K HN 0.754 nan 8.250 nan 0.000 0.535 104 R N 0.250 120.809 120.500 0.098 0.000 2.572 104 R HA 0.275 4.615 4.340 0.000 0.000 0.273 104 R C -1.527 174.867 176.300 0.157 0.000 1.168 104 R CA -0.428 55.742 56.100 0.116 0.000 1.021 104 R CB 1.228 31.589 30.300 0.102 0.000 1.249 104 R HN -0.082 nan 8.270 nan 0.000 0.423 105 V N 0.107 120.133 119.914 0.187 0.000 3.040 105 V HA 0.703 4.823 4.120 0.000 0.000 0.312 105 V C -1.382 174.854 176.094 0.237 0.000 1.115 105 V CA -0.645 61.799 62.300 0.241 0.000 0.998 105 V CB 2.123 34.152 31.823 0.343 0.000 1.042 105 V HN 0.878 nan 8.190 nan 0.000 0.433 106 H N 1.496 120.647 119.070 0.136 0.000 2.934 106 H HA 0.758 5.315 4.556 0.000 0.000 0.340 106 H C -2.181 173.187 175.328 0.066 0.000 1.008 106 H CA -0.234 55.865 56.048 0.085 0.000 1.317 106 H CB 2.082 31.885 29.762 0.069 0.000 1.670 106 H HN 0.726 nan 8.280 nan 0.000 0.516 107 V N 5.553 125.346 119.914 -0.200 0.000 2.638 107 V HA 0.302 4.422 4.120 0.000 0.000 0.306 107 V C -0.318 175.672 176.094 -0.174 0.000 1.052 107 V CA -0.916 61.317 62.300 -0.112 0.000 0.885 107 V CB 1.910 33.651 31.823 -0.135 0.000 0.999 107 V HN 0.503 nan 8.190 nan 0.000 0.424 108 V N 3.992 123.830 119.914 -0.127 0.000 2.409 108 V HA 0.588 4.708 4.120 0.000 0.000 0.291 108 V C -0.241 175.679 176.094 -0.290 0.000 1.020 108 V CA -0.232 61.951 62.300 -0.194 0.000 0.848 108 V CB 1.614 33.319 31.823 -0.197 0.000 0.990 108 V HN 1.059 nan 8.190 nan 0.000 0.430 109 E N 5.943 126.020 120.200 -0.204 0.000 2.167 109 E HA 0.374 4.724 4.350 0.000 0.000 0.284 109 E C -1.030 175.440 176.600 -0.217 0.000 1.016 109 E CA -0.571 55.729 56.400 -0.167 0.000 0.817 109 E CB 0.563 30.291 29.700 0.047 0.000 1.080 109 E HN 0.842 nan 8.360 nan 0.000 0.397 110 H N 3.243 122.254 119.070 -0.099 0.000 2.472 110 H HA 0.268 4.824 4.556 0.000 0.000 0.338 110 H C -0.624 174.615 175.328 -0.149 0.000 1.133 110 H CA -0.551 55.422 56.048 -0.124 0.000 1.216 110 H CB 1.460 31.116 29.762 -0.177 0.000 1.497 110 H HN 0.584 nan 8.280 nan 0.000 0.500 111 E N 2.705 122.918 120.200 0.022 0.000 2.115 111 E HA 0.227 4.577 4.350 0.000 0.000 0.282 111 E C -0.137 176.397 176.600 -0.109 0.000 0.987 111 E CA -0.897 55.471 56.400 -0.052 0.000 0.797 111 E CB 1.094 30.768 29.700 -0.044 0.000 1.086 111 E HN 0.140 nan 8.360 nan 0.000 0.397 112 R N 1.296 121.702 120.500 -0.156 0.000 2.229 112 R HA 0.321 4.661 4.340 0.000 0.000 0.328 112 R C 0.315 176.570 176.300 -0.075 0.000 1.009 112 R CA -0.721 55.279 56.100 -0.167 0.000 0.864 112 R CB 0.928 31.029 30.300 -0.331 0.000 1.085 112 R HN 0.850 nan 8.270 nan 0.000 0.453 113 G N 3.626 112.383 108.800 -0.070 0.000 2.422 113 G HA2 -0.326 3.634 3.960 0.000 0.000 0.290 113 G HA3 -0.326 3.634 3.960 0.000 0.000 0.290 113 G C -0.031 174.771 174.900 -0.164 0.000 1.059 113 G CA -0.162 44.899 45.100 -0.065 0.000 1.242 113 G HN 0.552 nan 8.290 nan 0.000 0.520 114 R N -0.546 119.866 120.500 -0.146 0.000 2.679 114 R HA 0.208 4.548 4.340 0.000 0.000 0.268 114 R C 1.178 177.396 176.300 -0.138 0.000 1.044 114 R CA -0.110 55.875 56.100 -0.192 0.000 1.105 114 R CB 0.333 30.584 30.300 -0.081 0.000 0.989 114 R HN 0.397 nan 8.270 nan 0.000 0.447 115 Y N 1.131 121.444 120.300 0.022 0.000 2.242 115 Y HA -0.187 4.364 4.550 0.000 0.000 0.291 115 Y C 1.871 177.780 175.900 0.015 0.000 1.137 115 Y CA 1.522 59.634 58.100 0.019 0.000 1.181 115 Y CB -0.381 38.090 38.460 0.019 0.000 0.989 115 Y HN 0.660 nan 8.280 nan 0.000 0.527 116 D N -0.660 119.829 120.400 0.149 0.000 2.358 116 D HA -0.080 4.560 4.640 0.000 0.000 0.241 116 D C 1.015 177.348 176.300 0.055 0.000 1.094 116 D CA 0.578 54.632 54.000 0.089 0.000 0.907 116 D CB -0.104 40.736 40.800 0.067 0.000 0.893 116 D HN 0.300 nan 8.370 nan 0.000 0.528 117 E N -0.116 120.114 120.200 0.050 0.000 2.391 117 E HA 0.198 4.548 4.350 0.000 0.000 0.206 117 E C 1.344 177.966 176.600 0.037 0.000 0.851 117 E CA -0.018 56.399 56.400 0.028 0.000 1.059 117 E CB 0.922 30.625 29.700 0.005 0.000 1.065 117 E HN 0.513 nan 8.360 nan 0.000 0.512 118 I N 0.000 120.605 120.570 0.058 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.338 61.300 0.063 0.000 1.566 118 I CB 0.000 38.049 38.000 0.081 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494