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 2yy0_1_B DATA FIRST_RESID 42 DATA SEQUENCE NSALDFLKHH LGAATPENPE IELLRLELAE MKEKYEAIVE ENKKLKAKLA DATA SEQUENCE QYE 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 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.506 175.510 -0.006 0.000 1.280 42 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 42 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 43 S N 2.174 117.870 115.700 -0.006 0.000 2.400 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 43 S C 1.862 176.464 174.600 0.003 0.000 1.025 43 S CA 1.208 59.407 58.200 -0.002 0.000 0.993 43 S CB -0.378 62.819 63.200 -0.004 0.000 0.808 43 S HN 0.663 nan 8.310 nan 0.000 0.478 44 A N 2.165 124.977 122.820 -0.014 0.000 1.873 44 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 44 A C 2.364 179.964 177.584 0.027 0.000 1.186 44 A CA 1.407 53.432 52.037 -0.021 0.000 0.616 44 A CB -0.867 18.110 19.000 -0.038 0.000 0.823 44 A HN 0.533 nan 8.150 nan 0.000 0.442 45 L N -0.803 120.428 121.223 0.013 0.000 2.093 45 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 45 L C 2.216 179.085 176.870 -0.001 0.000 1.085 45 L CA 1.554 56.404 54.840 0.017 0.000 0.755 45 L CB -0.705 41.358 42.059 0.007 0.000 0.904 45 L HN 0.334 nan 8.230 nan 0.000 0.435 46 D N -0.089 120.287 120.400 -0.039 0.000 2.087 46 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 46 D C 1.873 178.010 176.300 -0.272 0.000 0.993 46 D CA 1.337 55.232 54.000 -0.174 0.000 0.828 46 D CB -0.188 40.519 40.800 -0.153 0.000 0.968 46 D HN 0.176 nan 8.370 nan 0.000 0.448 47 F N 0.636 120.446 119.950 -0.234 0.000 2.120 47 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 47 F C 1.972 177.743 175.800 -0.047 0.000 1.095 47 F CA 0.949 58.859 58.000 -0.150 0.000 1.249 47 F CB -0.391 38.520 39.000 -0.149 0.000 0.995 47 F HN -0.020 nan 8.300 nan 0.000 0.480 48 L N 1.057 122.420 121.223 0.233 0.000 2.046 48 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 48 L C 2.519 179.433 176.870 0.074 0.000 1.077 48 L CA 2.044 56.987 54.840 0.171 0.000 0.747 48 L CB -0.951 41.185 42.059 0.129 0.000 0.896 48 L HN 0.196 nan 8.230 nan 0.000 0.432 49 K N -1.642 118.775 120.400 0.028 0.000 2.209 49 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 49 K C 1.824 178.518 176.600 0.158 0.000 1.048 49 K CA 1.688 58.013 56.287 0.062 0.000 0.940 49 K CB -0.164 32.365 32.500 0.048 0.000 0.729 49 K HN 0.629 nan 8.250 nan 0.000 0.451 50 H N -2.384 116.673 119.070 -0.021 0.000 2.486 50 H HA 0.011 4.567 4.556 -0.000 0.000 0.287 50 H C 0.863 176.072 175.328 -0.199 0.000 1.010 50 H CA 0.431 56.420 56.048 -0.099 0.000 1.324 50 H CB 0.311 30.005 29.762 -0.113 0.000 1.446 50 H HN 0.275 nan 8.280 nan 0.000 0.537 51 H N -0.130 118.839 119.070 -0.168 0.000 2.538 51 H HA 0.183 4.739 4.556 -0.000 0.000 0.286 51 H C -0.737 174.549 175.328 -0.071 0.000 1.035 51 H CA 0.045 55.979 56.048 -0.191 0.000 1.169 51 H CB 0.254 29.794 29.762 -0.371 0.000 1.417 51 H HN 0.048 nan 8.280 nan 0.000 0.567 52 L N -0.309 120.941 121.223 0.045 0.000 2.381 52 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 52 L C 0.616 177.494 176.870 0.013 0.000 0.997 52 L CA 0.330 55.193 54.840 0.038 0.000 0.818 52 L CB 1.797 43.888 42.059 0.053 0.000 1.310 52 L HN 0.421 nan 8.230 nan 0.000 0.416 53 G N 2.004 110.808 108.800 0.006 0.000 2.318 53 G HA2 0.346 4.306 3.960 -0.000 0.000 0.367 53 G HA3 0.346 4.306 3.960 -0.000 0.000 0.367 53 G C -0.980 173.911 174.900 -0.014 0.000 1.260 53 G CA -0.331 44.767 45.100 -0.004 0.000 1.055 53 G HN 0.981 nan 8.290 nan 0.000 0.484 54 A N 0.135 122.944 122.820 -0.019 0.000 2.438 54 A HA 0.763 5.083 4.320 -0.000 0.000 0.280 54 A C 1.156 178.719 177.584 -0.035 0.000 1.160 54 A CA 1.492 53.516 52.037 -0.023 0.000 0.821 54 A CB -0.432 18.555 19.000 -0.021 0.000 1.101 54 A HN 2.464 nan 8.150 nan 0.000 0.515 55 A N 3.109 125.910 122.820 -0.033 0.000 2.409 55 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 55 A C 0.825 178.384 177.584 -0.043 0.000 1.099 55 A CA 0.191 52.202 52.037 -0.044 0.000 0.789 55 A CB -0.188 18.793 19.000 -0.033 0.000 1.053 55 A HN 0.812 nan 8.150 nan 0.000 0.503 56 T N 2.830 117.355 114.554 -0.049 0.000 2.761 56 T HA 0.448 4.797 4.350 -0.000 0.000 0.296 56 T C -2.322 172.359 174.700 -0.031 0.000 0.934 56 T CA -0.374 61.700 62.100 -0.043 0.000 1.091 56 T CB 0.354 69.192 68.868 -0.051 0.000 0.896 56 T HN 0.460 nan 8.240 nan 0.000 0.515 57 P HA 0.216 nan 4.420 nan 0.000 0.268 57 P C -0.201 177.087 177.300 -0.019 0.000 1.204 57 P CA -0.396 62.692 63.100 -0.020 0.000 0.768 57 P CB 0.420 32.110 31.700 -0.017 0.000 0.842 58 E N 2.324 122.515 120.200 -0.015 0.000 2.341 58 E HA 0.011 4.360 4.350 -0.000 0.000 0.256 58 E C 0.259 176.851 176.600 -0.013 0.000 1.125 58 E CA 0.282 56.673 56.400 -0.014 0.000 0.939 58 E CB -0.592 29.102 29.700 -0.010 0.000 0.991 58 E HN 0.195 nan 8.360 nan 0.000 0.458 59 N N 5.004 123.696 118.700 -0.014 0.000 2.422 59 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 59 N C -2.027 173.477 175.510 -0.011 0.000 1.063 59 N CA -1.985 51.057 53.050 -0.013 0.000 0.959 59 N CB 1.302 39.780 38.487 -0.015 0.000 1.087 59 N HN 0.109 nan 8.380 nan 0.000 0.483 60 P HA -0.103 nan 4.420 nan 0.000 0.218 60 P C 0.860 178.156 177.300 -0.007 0.000 1.148 60 P CA 0.962 64.058 63.100 -0.007 0.000 0.822 60 P CB 0.472 32.168 31.700 -0.006 0.000 0.784 61 E N -0.028 120.167 120.200 -0.008 0.000 2.072 61 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 61 E C 1.848 178.442 176.600 -0.009 0.000 0.985 61 E CA 1.132 57.527 56.400 -0.008 0.000 0.801 61 E CB -1.088 28.606 29.700 -0.009 0.000 0.750 61 E HN 0.157 nan 8.360 nan 0.000 0.452 62 I N 0.600 121.164 120.570 -0.011 0.000 2.252 62 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 62 I C 2.109 178.220 176.117 -0.010 0.000 1.102 62 I CA 1.380 62.672 61.300 -0.012 0.000 1.385 62 I CB -0.329 37.662 38.000 -0.015 0.000 1.064 62 I HN 0.178 nan 8.210 nan 0.000 0.414 63 E N 0.871 121.065 120.200 -0.009 0.000 2.077 63 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 63 E C 2.332 178.930 176.600 -0.005 0.000 0.989 63 E CA 1.015 57.411 56.400 -0.006 0.000 0.800 63 E CB -0.081 29.616 29.700 -0.005 0.000 0.746 63 E HN 0.450 nan 8.360 nan 0.000 0.452 64 L N 0.709 121.929 121.223 -0.005 0.000 1.955 64 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 64 L C 2.543 179.410 176.870 -0.004 0.000 1.072 64 L CA 1.207 56.045 54.840 -0.004 0.000 0.755 64 L CB -0.383 41.673 42.059 -0.004 0.000 0.888 64 L HN 0.209 nan 8.230 nan 0.000 0.432 65 L N -0.732 120.487 121.223 -0.006 0.000 2.043 65 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 65 L C 2.842 179.707 176.870 -0.007 0.000 1.075 65 L CA 1.417 56.253 54.840 -0.007 0.000 0.752 65 L CB -0.500 41.553 42.059 -0.010 0.000 0.891 65 L HN 0.256 nan 8.230 nan 0.000 0.432 66 R N -0.268 120.227 120.500 -0.007 0.000 2.096 66 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 66 R C 2.241 178.539 176.300 -0.003 0.000 1.127 66 R CA 1.196 57.292 56.100 -0.006 0.000 0.968 66 R CB -0.369 29.927 30.300 -0.006 0.000 0.861 66 R HN 0.373 nan 8.270 nan 0.000 0.440 67 L N 0.269 121.491 121.223 -0.001 0.000 2.217 67 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 67 L C 1.993 178.865 176.870 0.003 0.000 1.107 67 L CA 1.170 56.011 54.840 0.002 0.000 0.783 67 L CB -0.217 41.843 42.059 0.002 0.000 0.919 67 L HN 0.211 nan 8.230 nan 0.000 0.442 68 E N -0.189 120.011 120.200 0.000 0.000 2.107 68 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 68 E C 2.033 178.634 176.600 0.001 0.000 0.982 68 E CA 0.638 57.038 56.400 0.001 0.000 0.809 68 E CB 0.031 29.730 29.700 -0.001 0.000 0.756 68 E HN 0.188 nan 8.360 nan 0.000 0.459 69 L N 1.007 122.227 121.223 -0.004 0.000 1.994 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 69 L C 2.214 179.083 176.870 -0.001 0.000 1.071 69 L CA 2.097 56.932 54.840 -0.008 0.000 0.745 69 L CB -0.819 41.232 42.059 -0.013 0.000 0.892 69 L HN 0.073 nan 8.230 nan 0.000 0.431 70 A N -1.091 121.731 122.820 0.003 0.000 1.883 70 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 70 A C 2.309 179.904 177.584 0.018 0.000 1.186 70 A CA 1.888 53.931 52.037 0.011 0.000 0.624 70 A CB -0.737 18.269 19.000 0.010 0.000 0.822 70 A HN 0.533 nan 8.150 nan 0.000 0.444 71 E N -0.573 119.637 120.200 0.016 0.000 2.051 71 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 71 E C 1.944 178.562 176.600 0.031 0.000 0.991 71 E CA 1.853 58.265 56.400 0.021 0.000 0.799 71 E CB -0.359 29.350 29.700 0.015 0.000 0.748 71 E HN 0.474 nan 8.360 nan 0.000 0.449 72 M N 1.249 120.865 119.600 0.027 0.000 2.159 72 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 72 M C 2.115 178.456 176.300 0.068 0.000 1.063 72 M CA 1.727 57.050 55.300 0.038 0.000 1.110 72 M CB -0.292 32.317 32.600 0.015 0.000 1.374 72 M HN -0.062 nan 8.290 nan 0.000 0.411 73 K N -0.563 119.867 120.400 0.050 0.000 2.148 73 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 73 K C 1.824 178.502 176.600 0.129 0.000 1.050 73 K CA 1.275 57.611 56.287 0.083 0.000 0.942 73 K CB -0.053 32.471 32.500 0.039 0.000 0.724 73 K HN 0.379 nan 8.250 nan 0.000 0.446 74 E N 0.875 121.123 120.200 0.080 0.000 2.031 74 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 74 E C 1.942 178.584 176.600 0.069 0.000 0.994 74 E CA 1.226 57.665 56.400 0.064 0.000 0.800 74 E CB 0.023 29.747 29.700 0.040 0.000 0.752 74 E HN 0.307 nan 8.360 nan 0.000 0.447 75 K N 0.064 120.508 120.400 0.074 0.000 2.057 75 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 75 K C 2.232 178.880 176.600 0.080 0.000 1.049 75 K CA 1.243 57.568 56.287 0.063 0.000 0.931 75 K CB -0.362 32.174 32.500 0.060 0.000 0.714 75 K HN 0.150 nan 8.250 nan 0.000 0.440 76 Y N 2.413 122.714 120.300 0.002 0.000 2.145 76 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 76 Y C 2.050 177.952 175.900 0.002 0.000 1.145 76 Y CA 1.567 59.669 58.100 0.002 0.000 1.148 76 Y CB -0.011 38.451 38.460 0.002 0.000 0.981 76 Y HN 0.019 nan 8.280 nan 0.000 0.507 77 E N 0.519 120.722 120.200 0.005 0.000 2.204 77 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 77 E C 2.346 178.870 176.600 -0.127 0.000 0.990 77 E CA 0.999 57.341 56.400 -0.097 0.000 0.821 77 E CB -0.558 29.174 29.700 0.053 0.000 0.750 77 E HN 0.632 nan 8.360 nan 0.000 0.477 78 A N 1.426 124.200 122.820 -0.076 0.000 1.873 78 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 78 A C 2.275 179.801 177.584 -0.096 0.000 1.186 78 A CA 0.943 52.942 52.037 -0.062 0.000 0.616 78 A CB -0.637 18.346 19.000 -0.029 0.000 0.823 78 A HN 0.226 nan 8.150 nan 0.000 0.442 79 I N -0.189 120.306 120.570 -0.126 0.000 2.614 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.258 79 I C 1.968 177.974 176.117 -0.185 0.000 1.189 79 I CA 0.710 61.931 61.300 -0.131 0.000 1.462 79 I CB 0.137 38.069 38.000 -0.113 0.000 1.092 79 I HN 0.161 nan 8.210 nan 0.000 0.442 80 V N 0.524 120.263 119.914 -0.291 0.000 2.548 80 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 80 V C 2.365 178.371 176.094 -0.146 0.000 1.055 80 V CA 1.429 63.562 62.300 -0.278 0.000 1.065 80 V CB -0.574 31.020 31.823 -0.383 0.000 0.681 80 V HN 0.392 nan 8.190 nan 0.000 0.462 81 E N -0.201 119.928 120.200 -0.118 0.000 2.047 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 81 E C 2.310 178.876 176.600 -0.057 0.000 0.987 81 E CA 0.882 57.240 56.400 -0.071 0.000 0.799 81 E CB -0.229 29.438 29.700 -0.054 0.000 0.752 81 E HN 0.476 nan 8.360 nan 0.000 0.449 82 E N 1.163 121.328 120.200 -0.059 0.000 2.051 82 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 82 E C 1.867 178.442 176.600 -0.041 0.000 0.991 82 E CA 0.955 57.329 56.400 -0.043 0.000 0.799 82 E CB -0.407 29.270 29.700 -0.039 0.000 0.748 82 E HN 0.155 nan 8.360 nan 0.000 0.449 83 N N 0.837 119.504 118.700 -0.056 0.000 2.137 83 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 83 N C 1.607 177.095 175.510 -0.037 0.000 1.017 83 N CA 1.643 54.665 53.050 -0.047 0.000 0.859 83 N CB 0.061 38.509 38.487 -0.065 0.000 1.002 83 N HN 0.044 nan 8.380 nan 0.000 0.428 84 K N -0.050 120.324 120.400 -0.043 0.000 2.155 84 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 84 K C 1.824 178.408 176.600 -0.026 0.000 1.052 84 K CA 0.857 57.125 56.287 -0.033 0.000 0.948 84 K CB 0.019 32.498 32.500 -0.035 0.000 0.728 84 K HN 0.285 nan 8.250 nan 0.000 0.448 85 K N 0.970 121.355 120.400 -0.026 0.000 2.062 85 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 85 K C 2.164 178.755 176.600 -0.014 0.000 1.051 85 K CA 0.852 57.126 56.287 -0.020 0.000 0.941 85 K CB -0.106 32.383 32.500 -0.018 0.000 0.719 85 K HN 0.049 nan 8.250 nan 0.000 0.440 86 L N 1.354 122.571 121.223 -0.010 0.000 2.042 86 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 86 L C 2.264 179.135 176.870 0.002 0.000 1.076 86 L CA 1.531 56.372 54.840 0.002 0.000 0.749 86 L CB -0.433 41.627 42.059 0.003 0.000 0.893 86 L HN 0.170 nan 8.230 nan 0.000 0.432 87 K N -0.031 120.366 120.400 -0.006 0.000 2.097 87 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 87 K C 2.222 178.811 176.600 -0.018 0.000 1.049 87 K CA 1.296 57.579 56.287 -0.007 0.000 0.933 87 K CB -0.256 32.238 32.500 -0.010 0.000 0.717 87 K HN 0.300 nan 8.250 nan 0.000 0.442 88 A N 1.894 124.699 122.820 -0.025 0.000 1.902 88 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 88 A C 1.918 179.463 177.584 -0.064 0.000 1.181 88 A CA 1.414 53.427 52.037 -0.041 0.000 0.623 88 A CB -0.235 18.742 19.000 -0.037 0.000 0.818 88 A HN 0.166 nan 8.150 nan 0.000 0.443 89 K N -0.458 119.913 120.400 -0.049 0.000 2.026 89 K HA -0.006 4.313 4.320 -0.000 0.000 0.208 89 K C 1.872 178.410 176.600 -0.103 0.000 1.048 89 K CA 1.255 57.500 56.287 -0.071 0.000 0.929 89 K CB -0.376 32.129 32.500 0.009 0.000 0.713 89 K HN 0.437 nan 8.250 nan 0.000 0.439 90 L N 0.614 121.836 121.223 -0.001 0.000 2.127 90 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 90 L C 2.473 179.327 176.870 -0.027 0.000 1.089 90 L CA 0.895 55.768 54.840 0.054 0.000 0.757 90 L CB -0.546 41.551 42.059 0.062 0.000 0.899 90 L HN 0.250 nan 8.230 nan 0.000 0.434 91 A N -0.513 122.265 122.820 -0.070 0.000 1.978 91 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 91 A C 2.145 179.641 177.584 -0.147 0.000 1.170 91 A CA 1.550 53.540 52.037 -0.078 0.000 0.636 91 A CB -0.392 18.567 19.000 -0.069 0.000 0.810 91 A HN 0.515 nan 8.150 nan 0.000 0.448 92 Q N -1.611 118.004 119.800 -0.310 0.000 2.170 92 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 92 Q C 0.211 175.940 176.000 -0.452 0.000 0.976 92 Q CA 1.159 56.671 55.803 -0.485 0.000 0.858 92 Q CB -0.169 28.057 28.738 -0.855 0.000 0.907 92 Q HN 0.848 nan 8.270 nan 0.000 0.433 93 Y N -0.292 120.006 120.300 -0.002 0.000 2.719 93 Y HA 0.255 4.805 4.550 -0.000 0.000 0.335 93 Y C 0.614 176.513 175.900 -0.002 0.000 1.198 93 Y CA -1.622 56.476 58.100 -0.002 0.000 1.274 93 Y CB 0.693 39.151 38.460 -0.002 0.000 1.500 93 Y HN -0.040 nan 8.280 nan 0.000 0.616 94 E N 0.000 120.319 120.200 0.199 0.000 0.000 94 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 94 E CA 0.000 56.459 56.400 0.098 0.000 0.000 94 E CB 0.000 29.748 29.700 0.079 0.000 0.000 94 E HN 0.000 nan 8.360 nan 0.000 0.000