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 1gab_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIDQWLLKNA KEDAIAELKK AGITSDFYFN AINKAKTVEE VNALKNEILK DATA SEQUENCE AHA 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 1 T HA 0.000 4.368 4.350 0.030 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.883 68.868 0.026 0.000 0.612 2 I N 7.544 128.154 120.570 0.067 0.000 2.913 2 I HA 0.141 4.366 4.170 0.092 0.000 0.334 2 I C -0.179 176.022 176.117 0.141 0.000 1.449 2 I CA -0.059 61.306 61.300 0.109 0.000 0.867 2 I CB 0.647 38.736 38.000 0.149 0.000 1.918 2 I HN -0.119 8.125 8.210 0.058 0.000 0.556 3 D N 2.332 122.791 120.400 0.099 0.000 2.218 3 D HA -0.292 4.414 4.640 0.110 0.000 0.204 3 D C 1.457 177.841 176.300 0.140 0.000 0.976 3 D CA 2.327 56.391 54.000 0.106 0.000 0.853 3 D CB -0.451 40.388 40.800 0.064 0.000 0.939 3 D HN 0.404 8.817 8.370 0.072 0.000 0.481 4 Q N -0.098 119.769 119.800 0.111 0.000 2.308 4 Q HA -0.344 4.033 4.340 0.062 0.000 0.209 4 Q C 1.652 177.723 176.000 0.118 0.000 0.985 4 Q CA 2.442 58.293 55.803 0.081 0.000 0.881 4 Q CB -0.547 28.213 28.738 0.037 0.000 0.917 4 Q HN 0.042 8.337 8.270 0.092 0.029 0.443 5 W N 1.421 122.722 121.300 0.001 0.000 2.289 5 W HA -0.418 4.243 4.660 0.001 0.000 0.331 5 W C 1.991 178.510 176.519 0.001 0.000 1.283 5 W CA 3.103 60.448 57.345 0.001 0.000 1.252 5 W CB -0.215 29.246 29.460 0.002 0.000 1.153 5 W HN -0.231 7.971 8.180 0.311 0.164 0.467 6 L N -3.252 118.314 121.223 0.573 0.000 2.151 6 L HA -0.515 4.157 4.340 0.554 0.000 0.219 6 L C 1.007 178.009 176.870 0.220 0.000 1.083 6 L CA 2.374 57.458 54.840 0.407 0.000 0.782 6 L CB -0.268 41.913 42.059 0.203 0.000 0.891 6 L HN -0.514 8.007 8.230 0.485 0.000 0.439 7 L N -4.665 116.615 121.223 0.096 0.000 6.453 7 L HA -0.437 3.885 4.340 -0.031 0.000 0.053 7 L C -0.520 176.364 176.870 0.023 0.000 2.386 7 L CA 1.874 56.713 54.840 -0.002 0.000 1.514 7 L CB -0.942 41.071 42.059 -0.077 0.000 2.896 7 L HN -0.276 7.893 8.230 0.110 0.126 1.076 8 K N -3.144 117.265 120.400 0.016 0.000 3.167 8 K HA -0.325 4.005 4.320 0.017 0.000 0.272 8 K C -1.037 175.567 176.600 0.005 0.000 1.137 8 K CA 1.456 57.755 56.287 0.019 0.000 0.800 8 K CB -0.924 31.596 32.500 0.035 0.000 1.253 8 K HN 0.558 8.809 8.250 0.003 0.000 0.497 9 N N -4.646 114.051 118.700 -0.006 0.000 2.509 9 N HA 0.012 4.748 4.740 -0.006 0.000 0.254 9 N C 0.137 175.638 175.510 -0.015 0.000 1.064 9 N CA 0.701 53.746 53.050 -0.010 0.000 0.865 9 N CB 0.704 39.183 38.487 -0.012 0.000 1.659 9 N HN -0.218 8.143 8.380 -0.014 0.011 0.495 10 A N 1.031 123.839 122.820 -0.021 0.000 2.123 10 A HA -0.027 4.283 4.320 -0.017 0.000 0.214 10 A C 0.930 178.510 177.584 -0.007 0.000 1.152 10 A CA 1.743 53.769 52.037 -0.019 0.000 0.728 10 A CB -0.531 18.450 19.000 -0.030 0.000 0.814 10 A HN 0.531 8.664 8.150 -0.028 0.000 0.464 11 K N -2.199 118.199 120.400 -0.004 0.000 2.147 11 K HA -0.304 4.036 4.320 0.032 0.000 0.205 11 K C 1.799 178.398 176.600 -0.002 0.000 1.049 11 K CA 2.927 59.221 56.287 0.012 0.000 0.936 11 K CB -1.117 31.391 32.500 0.014 0.000 0.722 11 K HN 0.031 8.230 8.250 -0.010 0.046 0.446 12 E N -0.850 119.341 120.200 -0.016 0.000 2.127 12 E HA -0.059 4.258 4.350 -0.055 0.000 0.191 12 E C 1.820 178.404 176.600 -0.027 0.000 0.964 12 E CA 2.660 59.039 56.400 -0.034 0.000 0.832 12 E CB 0.241 29.922 29.700 -0.031 0.000 0.790 12 E HN -0.683 7.653 8.360 -0.012 0.017 0.465 13 D N -0.918 119.472 120.400 -0.017 0.000 2.310 13 D HA -0.179 4.451 4.640 -0.016 0.000 0.212 13 D C 1.110 177.406 176.300 -0.005 0.000 0.965 13 D CA 2.764 56.757 54.000 -0.013 0.000 0.879 13 D CB -0.139 40.654 40.800 -0.012 0.000 0.921 13 D HN -0.679 7.682 8.370 -0.015 0.000 0.510 14 A N -1.720 121.103 122.820 0.004 0.000 1.942 14 A HA -0.067 4.263 4.320 0.017 0.000 0.209 14 A C 1.092 178.709 177.584 0.054 0.000 1.214 14 A CA 2.553 54.605 52.037 0.025 0.000 0.686 14 A CB 0.927 19.945 19.000 0.030 0.000 0.871 14 A HN -0.100 8.003 8.150 0.001 0.048 0.460 15 I N -0.555 120.040 120.570 0.042 0.000 2.454 15 I HA -0.569 3.717 4.170 0.193 0.000 0.254 15 I C 1.397 177.470 176.117 -0.073 0.000 1.156 15 I CA 3.658 64.952 61.300 -0.011 0.000 1.433 15 I CB -0.065 37.813 38.000 -0.204 0.000 1.082 15 I HN -0.571 7.548 8.210 0.022 0.104 0.432 16 A N -1.732 121.057 122.820 -0.052 0.000 2.121 16 A HA -0.170 4.106 4.320 -0.074 0.000 0.218 16 A C 0.504 178.080 177.584 -0.015 0.000 1.154 16 A CA 2.551 54.560 52.037 -0.048 0.000 0.679 16 A CB -0.635 18.343 19.000 -0.037 0.000 0.795 16 A HN -0.201 7.899 8.150 -0.038 0.027 0.458 17 E N -2.697 117.509 120.200 0.011 0.000 2.514 17 E HA 0.070 4.429 4.350 0.015 0.000 0.215 17 E C 1.222 177.855 176.600 0.054 0.000 0.946 17 E CA 0.169 56.583 56.400 0.024 0.000 1.038 17 E CB 1.193 30.903 29.700 0.016 0.000 1.069 17 E HN -0.499 7.692 8.360 0.019 0.180 0.503 18 L N -0.317 120.967 121.223 0.102 0.000 2.298 18 L HA -0.096 4.303 4.340 0.099 0.000 0.209 18 L C 1.176 178.192 176.870 0.244 0.000 1.084 18 L CA 1.845 56.786 54.840 0.168 0.000 0.816 18 L CB 0.349 42.563 42.059 0.259 0.000 0.967 18 L HN -0.174 8.001 8.230 0.098 0.113 0.460 19 K N -1.066 119.468 120.400 0.223 0.000 2.360 19 K HA -0.323 4.236 4.320 0.399 0.000 0.201 19 K C 0.998 177.669 176.600 0.118 0.000 1.046 19 K CA 2.511 58.908 56.287 0.184 0.000 0.940 19 K CB -0.291 32.181 32.500 -0.047 0.000 0.748 19 K HN -0.451 7.873 8.250 0.123 0.000 0.465 20 K N -3.156 117.294 120.400 0.082 0.000 2.211 20 K HA -0.081 4.269 4.320 0.050 0.000 0.201 20 K C 0.664 177.300 176.600 0.060 0.000 1.052 20 K CA 0.897 57.217 56.287 0.056 0.000 0.973 20 K CB -0.073 32.448 32.500 0.034 0.000 0.766 20 K HN -0.244 8.000 8.250 0.080 0.053 0.466 21 A N -2.928 119.932 122.820 0.067 0.000 2.084 21 A HA -0.173 4.170 4.320 0.038 0.000 0.221 21 A C 0.653 178.271 177.584 0.058 0.000 1.161 21 A CA 1.528 53.595 52.037 0.050 0.000 0.653 21 A CB 0.070 19.092 19.000 0.037 0.000 0.802 21 A HN -0.366 7.714 8.150 0.081 0.118 0.457 22 G N -4.323 104.525 108.800 0.080 0.000 2.436 22 G HA2 -0.342 3.668 3.960 0.084 0.000 0.204 22 G HA3 -0.342 3.662 3.960 0.074 0.000 0.204 22 G C -0.503 174.460 174.900 0.104 0.000 1.026 22 G CA -0.285 44.866 45.100 0.085 0.000 0.658 22 G HN -0.573 7.723 8.290 0.100 0.054 0.499 23 I N 5.093 125.705 120.570 0.071 0.000 2.907 23 I HA -0.237 3.957 4.170 0.040 0.000 0.285 23 I C -0.683 175.499 176.117 0.109 0.000 1.189 23 I CA 1.113 62.415 61.300 0.003 0.000 1.376 23 I CB -0.582 37.293 38.000 -0.209 0.000 1.420 23 I HN -0.025 8.147 8.210 0.050 0.068 0.544 24 T N 4.825 119.475 114.554 0.159 0.000 3.084 24 T HA 0.098 4.787 4.350 0.565 0.000 0.270 24 T C 0.052 174.899 174.700 0.245 0.000 1.008 24 T CA -1.029 61.250 62.100 0.298 0.000 0.900 24 T CB 0.237 69.223 68.868 0.197 0.000 1.084 24 T HN -0.097 8.222 8.240 0.131 0.000 0.538 25 S N 2.489 118.253 115.700 0.107 0.000 2.566 25 S HA -0.054 4.479 4.470 0.105 0.000 0.280 25 S C 0.651 175.317 174.600 0.110 0.000 1.343 25 S CA -0.150 58.098 58.200 0.080 0.000 1.036 25 S CB 1.399 64.621 63.200 0.035 0.000 0.866 25 S HN -0.309 7.969 8.310 0.046 0.059 0.526 26 D N 4.781 125.250 120.400 0.115 0.000 2.379 26 D HA -0.003 4.812 4.640 0.293 0.000 0.208 26 D C 1.082 177.428 176.300 0.076 0.000 1.065 26 D CA 1.348 55.444 54.000 0.160 0.000 0.848 26 D CB -0.340 40.539 40.800 0.133 0.000 0.949 26 D HN 0.500 8.924 8.370 0.089 0.000 0.509 27 F N 1.431 121.265 119.950 -0.194 0.000 2.407 27 F HA -0.230 4.200 4.527 -0.161 0.000 0.299 27 F C -0.050 175.550 175.800 -0.334 0.000 1.097 27 F CA 2.939 60.755 58.000 -0.305 0.000 1.422 27 F CB 0.292 39.002 39.000 -0.483 0.000 1.067 27 F HN -0.785 7.486 8.300 0.028 0.046 0.539 28 Y N -3.501 116.550 120.300 -0.414 0.000 2.343 28 Y HA -0.151 3.928 4.550 -0.785 0.000 0.294 28 Y C 1.266 176.951 175.900 -0.357 0.000 1.122 28 Y CA 1.467 59.220 58.100 -0.578 0.000 1.173 28 Y CB -0.019 38.097 38.460 -0.574 0.000 1.077 28 Y HN -0.581 7.434 8.280 -0.393 0.029 0.542 29 F N -2.234 117.716 119.950 -0.001 0.000 2.102 29 F HA -0.384 4.133 4.527 -0.017 0.000 0.298 29 F C 2.538 178.313 175.800 -0.041 0.000 1.105 29 F CA 3.036 61.025 58.000 -0.017 0.000 1.239 29 F CB -0.518 38.480 39.000 -0.002 0.000 0.991 29 F HN -0.638 7.564 8.300 -0.164 0.000 0.474 30 N N -0.735 118.052 118.700 0.145 0.000 2.188 30 N HA -0.241 4.550 4.740 0.084 0.000 0.184 30 N C 1.714 177.231 175.510 0.012 0.000 1.018 30 N CA 3.340 56.431 53.050 0.069 0.000 0.858 30 N CB 0.180 38.702 38.487 0.058 0.000 0.989 30 N HN -0.249 8.211 8.380 0.134 0.000 0.426 31 A N -1.058 121.714 122.820 -0.080 0.000 2.168 31 A HA -0.111 4.179 4.320 -0.050 0.000 0.215 31 A C 1.387 178.939 177.584 -0.053 0.000 1.152 31 A CA 1.935 53.908 52.037 -0.106 0.000 0.716 31 A CB -0.670 18.156 19.000 -0.290 0.000 0.794 31 A HN -0.567 7.493 8.150 -0.151 0.000 0.465 32 I N -2.784 117.779 120.570 -0.012 0.000 2.614 32 I HA -0.373 3.781 4.170 -0.027 0.000 0.258 32 I C 0.112 176.230 176.117 0.003 0.000 1.189 32 I CA 2.463 63.767 61.300 0.007 0.000 1.462 32 I CB 0.165 38.217 38.000 0.086 0.000 1.092 32 I HN -0.508 7.508 8.210 0.014 0.202 0.442 33 N N -1.809 116.903 118.700 0.021 0.000 2.290 33 N HA -0.111 4.638 4.740 0.016 0.000 0.179 33 N C 1.408 176.940 175.510 0.036 0.000 1.016 33 N CA 1.985 55.053 53.050 0.028 0.000 0.871 33 N CB -0.260 38.256 38.487 0.048 0.000 0.987 33 N HN -0.587 7.777 8.380 0.029 0.033 0.431 34 K N -0.274 120.153 120.400 0.046 0.000 2.281 34 K HA -0.212 4.220 4.320 0.187 0.000 0.203 34 K C -0.194 176.399 176.600 -0.012 0.000 1.046 34 K CA 1.173 57.515 56.287 0.092 0.000 0.938 34 K CB -0.087 32.465 32.500 0.085 0.000 0.737 34 K HN -0.501 7.687 8.250 0.033 0.082 0.458 35 A N -2.222 120.548 122.820 -0.083 0.000 2.577 35 A HA -0.208 4.017 4.320 -0.158 0.000 0.233 35 A C -0.642 176.689 177.584 -0.422 0.000 1.076 35 A CA 1.287 53.213 52.037 -0.184 0.000 0.767 35 A CB 0.596 19.512 19.000 -0.141 0.000 1.017 35 A HN -0.692 7.379 8.150 -0.050 0.049 0.511 36 K N -1.789 118.288 120.400 -0.539 0.000 2.108 36 K HA -0.007 3.268 4.320 -1.742 0.000 0.204 36 K C 0.466 176.702 176.600 -0.607 0.000 1.036 36 K CA 1.447 57.144 56.287 -0.983 0.000 0.965 36 K CB 0.586 32.589 32.500 -0.827 0.000 0.804 36 K HN 0.235 8.266 8.250 -0.366 0.000 0.454 37 T N -3.443 110.896 114.554 -0.358 0.000 2.773 37 T HA 0.177 4.398 4.350 -0.216 0.000 0.278 37 T C -0.090 174.519 174.700 -0.152 0.000 1.011 37 T CA -2.444 59.523 62.100 -0.222 0.000 1.014 37 T CB 1.722 70.487 68.868 -0.171 0.000 1.293 37 T HN -0.762 7.289 8.240 -0.315 0.000 0.554 38 V N 1.235 121.087 119.914 -0.104 0.000 2.490 38 V HA -0.314 3.761 4.120 -0.074 0.000 0.250 38 V C 1.254 177.303 176.094 -0.074 0.000 1.061 38 V CA 2.790 65.045 62.300 -0.076 0.000 1.064 38 V CB -0.183 31.607 31.823 -0.055 0.000 0.670 38 V HN 0.334 8.467 8.190 -0.095 0.000 0.461 39 E N -2.111 118.042 120.200 -0.079 0.000 2.274 39 E HA -0.248 4.067 4.350 -0.058 0.000 0.194 39 E C 1.842 178.394 176.600 -0.080 0.000 0.996 39 E CA 2.656 59.014 56.400 -0.070 0.000 0.840 39 E CB -0.309 29.353 29.700 -0.063 0.000 0.772 39 E HN 0.153 8.440 8.360 -0.085 0.022 0.491 40 E N -1.308 118.829 120.200 -0.106 0.000 2.190 40 E HA -0.111 4.182 4.350 -0.094 0.000 0.191 40 E C 2.336 178.876 176.600 -0.101 0.000 0.978 40 E CA 2.156 58.488 56.400 -0.114 0.000 0.839 40 E CB 0.128 29.727 29.700 -0.168 0.000 0.787 40 E HN -0.414 7.701 8.360 -0.122 0.172 0.473 41 V N 1.690 121.547 119.914 -0.096 0.000 2.255 41 V HA -0.409 3.668 4.120 -0.072 0.000 0.243 41 V C 1.808 177.864 176.094 -0.063 0.000 1.038 41 V CA 3.607 65.864 62.300 -0.072 0.000 1.008 41 V CB -0.490 31.298 31.823 -0.058 0.000 0.645 41 V HN 0.049 8.081 8.190 -0.103 0.095 0.449 42 N N -1.533 117.132 118.700 -0.058 0.000 2.289 42 N HA -0.378 4.332 4.740 -0.050 0.000 0.184 42 N C 1.690 177.159 175.510 -0.069 0.000 1.016 42 N CA 3.059 56.076 53.050 -0.055 0.000 0.872 42 N CB -0.295 38.165 38.487 -0.046 0.000 0.973 42 N HN -0.212 8.132 8.380 -0.059 0.000 0.433 43 A N 0.394 123.172 122.820 -0.070 0.000 1.873 43 A HA -0.193 4.088 4.320 -0.065 0.000 0.215 43 A C 2.068 179.599 177.584 -0.088 0.000 1.186 43 A CA 2.763 54.758 52.037 -0.071 0.000 0.616 43 A CB -0.647 18.314 19.000 -0.065 0.000 0.823 43 A HN -0.666 7.330 8.150 -0.070 0.112 0.442 44 L N -2.279 118.888 121.223 -0.095 0.000 2.079 44 L HA -0.448 3.829 4.340 -0.105 0.000 0.210 44 L C 2.129 178.885 176.870 -0.189 0.000 1.081 44 L CA 2.821 57.588 54.840 -0.120 0.000 0.752 44 L CB -0.212 41.782 42.059 -0.108 0.000 0.896 44 L HN -0.258 7.920 8.230 -0.087 0.000 0.433 45 K N -1.185 119.113 120.400 -0.170 0.000 2.057 45 K HA -0.367 3.767 4.320 -0.310 0.000 0.207 45 K C 2.483 178.954 176.600 -0.215 0.000 1.049 45 K CA 2.777 58.934 56.287 -0.217 0.000 0.931 45 K CB -0.552 31.867 32.500 -0.134 0.000 0.714 45 K HN -0.524 7.551 8.250 -0.124 0.100 0.440 46 N N -2.438 116.174 118.700 -0.146 0.000 2.381 46 N HA -0.224 4.451 4.740 -0.109 0.000 0.182 46 N C 1.842 177.274 175.510 -0.130 0.000 1.025 46 N CA 2.719 55.699 53.050 -0.116 0.000 0.888 46 N CB -0.074 38.367 38.487 -0.078 0.000 0.965 46 N HN -0.474 7.735 8.380 -0.122 0.098 0.438 47 E N -0.472 119.630 120.200 -0.163 0.000 2.112 47 E HA -0.188 4.112 4.350 -0.084 0.000 0.190 47 E C 1.760 178.222 176.600 -0.229 0.000 0.979 47 E CA 2.621 58.935 56.400 -0.144 0.000 0.814 47 E CB 0.037 29.671 29.700 -0.111 0.000 0.762 47 E HN -0.530 7.546 8.360 -0.175 0.179 0.460 48 I N -0.867 119.418 120.570 -0.475 0.000 2.423 48 I HA -0.389 3.287 4.170 -0.823 0.000 0.254 48 I C 2.131 178.138 176.117 -0.182 0.000 1.151 48 I CA 3.216 64.096 61.300 -0.700 0.000 1.421 48 I CB -0.593 36.717 38.000 -1.149 0.000 1.079 48 I HN -0.800 7.023 8.210 -0.490 0.092 0.431 49 L N -1.733 119.408 121.223 -0.137 0.000 2.079 49 L HA -0.327 4.021 4.340 0.013 0.000 0.210 49 L C 1.220 178.099 176.870 0.015 0.000 1.081 49 L CA 3.170 57.994 54.840 -0.027 0.000 0.752 49 L CB -0.916 41.114 42.059 -0.047 0.000 0.896 49 L HN -0.415 7.565 8.230 -0.192 0.135 0.433 50 K N -2.215 118.184 120.400 -0.001 0.000 2.267 50 K HA 0.023 4.354 4.320 0.018 0.000 0.213 50 K C 1.923 178.556 176.600 0.056 0.000 1.060 50 K CA 0.605 56.904 56.287 0.020 0.000 0.935 50 K CB 0.499 33.004 32.500 0.008 0.000 1.096 50 K HN -0.310 7.805 8.250 -0.036 0.114 0.468 51 A N -0.621 122.240 122.820 0.067 0.000 1.971 51 A HA -0.287 4.108 4.320 0.126 0.000 0.222 51 A C -0.890 176.844 177.584 0.251 0.000 1.182 51 A CA 2.039 54.167 52.037 0.153 0.000 0.649 51 A CB -0.162 18.960 19.000 0.202 0.000 0.818 51 A HN -0.109 8.059 8.150 0.028 0.000 0.458 52 H N -1.175 117.958 119.070 0.104 0.000 2.505 52 H HA -0.008 4.675 4.556 0.211 0.000 0.338 52 H C -1.618 173.751 175.328 0.069 0.000 1.057 52 H CA -0.613 55.543 56.048 0.180 0.000 1.202 52 H CB 1.557 31.545 29.762 0.377 0.000 1.466 52 H HN -0.770 7.512 8.280 0.202 0.119 0.499 53 A N 0.000 122.597 122.820 -0.371 0.000 0.000 53 A HA 0.000 4.137 4.320 -0.305 0.000 0.000 53 A CA 0.000 51.840 52.037 -0.328 0.000 0.000 53 A CB 0.000 18.761 19.000 -0.398 0.000 0.000 53 A HN 0.000 7.999 8.150 -0.251 0.000 0.000