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 2kak_1_A DATA FIRST_RESID 31 DATA SEQUENCE GEHTTCGCGE HCGCNPCACG REGTPSGRAN RRANCSCGAA CNCASCGSAT DATA SEQUENCE APG 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 31 G C 0.000 174.932 174.900 0.053 0.000 0.946 31 G CA 0.000 45.122 45.100 0.036 0.000 0.502 32 E N 0.152 120.394 120.200 0.071 0.000 3.473 32 E HA 0.058 4.465 4.350 0.094 0.000 0.309 32 E C -1.400 175.327 176.600 0.211 0.000 1.502 32 E CA -0.005 56.457 56.400 0.103 0.000 1.525 32 E CB 0.638 30.380 29.700 0.069 0.000 1.183 32 E HN 0.292 8.686 8.360 0.057 0.000 0.757 33 H N -1.903 117.183 119.070 0.026 0.000 2.966 33 H HA 0.176 4.739 4.556 0.013 0.000 0.330 33 H C -1.421 173.838 175.328 -0.115 0.000 1.292 33 H CA -1.395 54.653 56.048 -0.001 0.000 1.127 33 H CB 3.081 32.918 29.762 0.125 0.000 1.863 33 H HN 0.091 8.467 8.280 0.160 0.000 0.543 34 T N 2.678 117.090 114.554 -0.237 0.000 2.769 34 T HA 0.079 4.340 4.350 -0.149 0.000 0.293 34 T C -0.671 173.834 174.700 -0.324 0.000 0.931 34 T CA 1.017 62.984 62.100 -0.222 0.000 1.139 34 T CB 0.187 68.927 68.868 -0.213 0.000 0.881 34 T HN 0.067 8.012 8.240 -0.491 0.000 0.532 35 T N 1.523 115.928 114.554 -0.247 0.000 2.903 35 T HA 0.134 4.262 4.350 -0.371 0.000 0.299 35 T C -1.312 173.317 174.700 -0.118 0.000 1.093 35 T CA -1.794 60.152 62.100 -0.255 0.000 1.002 35 T CB 2.724 71.479 68.868 -0.188 0.000 1.127 35 T HN -0.186 7.961 8.240 -0.156 0.000 0.488 36 C N 3.722 122.976 119.300 -0.078 0.000 2.611 36 C HA -0.102 4.551 4.460 -0.041 -0.218 0.416 36 C C 2.569 177.542 174.990 -0.028 0.000 1.366 36 C CA 0.742 59.737 59.018 -0.039 0.000 1.761 36 C CB 0.885 28.616 27.740 -0.015 0.000 2.619 36 C HN 0.326 8.417 8.230 -0.078 0.091 0.606 37 G N 4.694 113.480 108.800 -0.023 0.000 2.532 37 G HA2 -0.414 3.535 3.960 -0.018 0.000 0.222 37 G HA3 -0.414 3.538 3.960 -0.014 0.000 0.222 37 G C 0.469 175.365 174.900 -0.007 0.000 1.102 37 G CA 2.488 47.578 45.100 -0.015 0.000 0.742 37 G HN 0.872 9.147 8.290 -0.025 0.000 0.577 38 C N -1.709 117.589 119.300 -0.003 0.000 2.443 38 C HA -0.023 4.438 4.460 0.002 0.000 0.290 38 C C 1.464 176.459 174.990 0.008 0.000 1.476 38 C CA -1.245 57.775 59.018 0.003 0.000 1.772 38 C CB -1.579 26.164 27.740 0.005 0.000 1.714 38 C HN -0.199 7.980 8.230 -0.006 0.047 0.562 39 G N 2.724 111.528 108.800 0.006 0.000 2.414 39 G HA2 -0.380 3.584 3.960 0.007 0.000 0.256 39 G HA3 -0.380 3.590 3.960 0.017 0.000 0.256 39 G C -1.784 173.135 174.900 0.031 0.000 1.128 39 G CA -0.152 44.956 45.100 0.014 0.000 0.944 39 G HN 0.228 8.311 8.290 -0.001 0.206 0.500 40 E N -0.697 119.520 120.200 0.029 0.000 2.347 40 E HA 0.192 4.605 4.350 0.105 0.000 0.285 40 E C -1.563 175.078 176.600 0.069 0.000 0.925 40 E CA -1.451 54.990 56.400 0.067 0.000 0.779 40 E CB 3.216 32.946 29.700 0.051 0.000 1.233 40 E HN -0.394 7.970 8.360 0.005 0.000 0.414 41 H N 4.937 124.023 119.070 0.028 0.000 3.125 41 H HA -0.215 4.365 4.556 0.041 0.000 0.310 41 H C -1.129 174.213 175.328 0.023 0.000 0.980 41 H CA 2.821 58.890 56.048 0.035 0.000 1.422 41 H CB 0.154 29.942 29.762 0.044 0.000 1.432 41 H HN 0.279 8.753 8.280 0.324 0.000 0.577 42 C N 3.903 123.247 119.300 0.073 0.000 3.173 42 C HA 0.183 4.860 4.460 0.067 -0.176 0.310 42 C C -0.061 174.949 174.990 0.035 0.000 1.306 42 C CA -1.431 57.617 59.018 0.051 0.000 1.426 42 C CB 3.274 31.028 27.740 0.023 0.000 1.800 42 C HN 0.238 8.475 8.230 0.012 0.000 0.470 43 G N 1.103 109.922 108.800 0.032 0.000 2.470 43 G HA2 -0.176 3.803 3.960 0.031 0.000 0.220 43 G HA3 -0.176 3.797 3.960 0.021 0.000 0.220 43 G C -0.029 174.874 174.900 0.005 0.000 1.121 43 G CA 1.598 46.711 45.100 0.022 0.000 0.766 43 G HN 0.197 8.507 8.290 0.034 0.000 0.553 44 C N -1.989 117.310 119.300 -0.001 0.000 2.511 44 C HA 0.033 4.488 4.460 -0.009 0.000 0.277 44 C C -0.149 174.826 174.990 -0.024 0.000 1.451 44 C CA -0.994 58.017 59.018 -0.010 0.000 1.735 44 C CB -1.625 26.110 27.740 -0.008 0.000 1.704 44 C HN -0.684 7.499 8.230 0.004 0.049 0.571 45 N N 0.739 119.418 118.700 -0.034 0.000 2.707 45 N HA 0.333 5.037 4.740 -0.061 0.000 0.249 45 N C -2.775 172.695 175.510 -0.068 0.000 1.299 45 N CA -1.418 51.593 53.050 -0.064 0.000 0.769 45 N CB 1.652 40.081 38.487 -0.096 0.000 1.236 45 N HN -0.462 7.801 8.380 -0.022 0.104 0.524 46 P HA 0.065 4.474 4.420 -0.017 0.000 0.271 46 P C -1.655 175.589 177.300 -0.093 0.000 1.216 46 P CA -0.007 63.067 63.100 -0.044 0.000 0.776 46 P CB 0.590 32.271 31.700 -0.032 0.000 0.881 47 C N -3.592 115.652 119.300 -0.094 0.000 3.285 47 C HA 0.338 4.628 4.460 -0.284 0.000 0.320 47 C C 1.165 176.087 174.990 -0.114 0.000 1.411 47 C CA -2.205 56.677 59.018 -0.227 0.000 1.429 47 C CB 3.348 30.882 27.740 -0.343 0.000 1.812 47 C HN -0.336 7.878 8.230 -0.027 0.000 0.454 48 A N -0.483 122.247 122.820 -0.151 0.000 2.178 48 A HA -0.222 4.109 4.320 0.019 0.000 0.218 48 A C 0.247 177.931 177.584 0.166 0.000 1.157 48 A CA 3.059 55.125 52.037 0.049 0.000 0.689 48 A CB -0.711 18.355 19.000 0.110 0.000 0.787 48 A HN 0.717 8.637 8.150 -0.383 0.000 0.465 49 C N -7.816 111.649 119.300 0.275 0.000 3.230 49 C HA 0.304 4.850 4.460 0.143 0.000 0.300 49 C C 1.425 176.506 174.990 0.151 0.000 1.292 49 C CA -2.407 56.744 59.018 0.222 0.000 1.707 49 C CB 0.061 27.948 27.740 0.245 0.000 2.181 49 C HN -0.491 7.787 8.230 0.256 0.105 0.655 50 G N 3.271 112.156 108.800 0.141 0.000 2.256 50 G HA2 -0.469 3.538 3.960 0.078 0.000 0.279 50 G HA3 -0.469 3.531 3.960 0.067 0.000 0.279 50 G C -0.317 174.655 174.900 0.119 0.000 0.998 50 G CA 1.101 46.261 45.100 0.100 0.000 0.720 50 G HN 0.113 8.340 8.290 0.125 0.138 0.521 51 R N 0.068 120.672 120.500 0.173 0.000 2.643 51 R HA -0.095 4.289 4.340 0.074 0.000 0.270 51 R C -0.767 175.650 176.300 0.194 0.000 1.061 51 R CA 0.612 56.790 56.100 0.131 0.000 1.107 51 R CB 1.118 31.428 30.300 0.017 0.000 0.999 51 R HN -0.918 7.379 8.270 0.216 0.102 0.460 52 E N 0.661 120.929 120.200 0.112 0.000 2.639 52 E HA 0.026 4.450 4.350 0.145 0.013 0.225 52 E C -0.754 175.891 176.600 0.075 0.000 0.921 52 E CA -0.256 56.206 56.400 0.104 0.000 1.184 52 E CB 1.288 31.027 29.700 0.064 0.000 1.160 52 E HN 0.200 8.602 8.360 0.069 0.000 0.547 53 G N 1.250 110.078 108.800 0.048 0.000 2.795 53 G HA2 -0.335 3.629 3.960 0.008 0.000 0.664 53 G HA3 -0.335 3.644 3.960 0.032 0.000 0.664 53 G C -0.786 174.126 174.900 0.019 0.000 1.381 53 G CA -0.122 44.994 45.100 0.025 0.000 0.853 53 G HN -0.232 8.082 8.290 0.041 0.000 0.545 54 T N 2.800 117.361 114.554 0.011 0.000 2.736 54 T HA -0.024 4.331 4.350 0.008 0.000 0.275 54 T C -1.379 173.328 174.700 0.012 0.000 0.962 54 T CA -0.529 61.577 62.100 0.009 0.000 1.214 54 T CB 0.079 68.950 68.868 0.005 0.000 0.904 54 T HN 0.084 8.329 8.240 0.008 0.000 0.529 55 P HA 0.050 4.558 4.420 0.015 -0.079 0.273 55 P C -1.328 175.978 177.300 0.009 0.000 1.428 55 P CA -0.670 62.437 63.100 0.013 0.000 0.995 55 P CB 0.062 31.770 31.700 0.013 0.000 1.286 56 S N 5.374 121.079 115.700 0.009 0.000 2.519 56 S HA -0.168 4.306 4.470 0.006 0.000 0.310 56 S C 0.997 175.601 174.600 0.006 0.000 1.201 56 S CA 1.198 59.402 58.200 0.007 0.000 1.179 56 S CB -0.315 62.889 63.200 0.007 0.000 1.104 56 S HN -0.085 8.231 8.310 0.010 0.000 0.527 57 G N 5.156 113.960 108.800 0.006 0.000 3.102 57 G HA2 -0.018 3.945 3.960 0.005 0.000 0.264 57 G HA3 -0.018 3.945 3.960 0.005 0.000 0.264 57 G C -0.741 174.162 174.900 0.004 0.000 0.788 57 G CA -0.010 45.093 45.100 0.005 0.000 2.029 57 G HN 0.421 8.714 8.290 0.005 0.000 0.608 58 R N 0.239 120.742 120.500 0.004 0.000 2.549 58 R HA 0.195 4.537 4.340 0.003 0.000 0.344 58 R C -1.166 175.136 176.300 0.003 0.000 0.979 58 R CA -0.893 55.209 56.100 0.004 0.000 1.140 58 R CB 1.061 31.363 30.300 0.004 0.000 1.377 58 R HN -0.051 8.158 8.270 0.005 0.063 0.541 59 A N -0.699 122.123 122.820 0.004 0.000 2.599 59 A HA 0.215 4.536 4.320 0.003 0.000 0.290 59 A C -0.934 176.652 177.584 0.003 0.000 1.101 59 A CA -0.755 51.284 52.037 0.003 0.000 0.674 59 A CB 1.900 20.902 19.000 0.004 0.000 1.277 59 A HN -0.427 7.725 8.150 0.004 0.000 0.419 60 N N 1.517 120.219 118.700 0.003 0.000 3.085 60 N HA -0.150 4.592 4.740 0.003 0.000 0.313 60 N C -0.731 174.781 175.510 0.003 0.000 1.277 60 N CA 0.432 53.484 53.050 0.003 0.000 1.150 60 N CB -1.594 36.895 38.487 0.002 0.000 1.437 60 N HN 0.362 8.744 8.380 0.003 0.000 0.558 61 R N -1.053 119.449 120.500 0.004 0.000 2.700 61 R HA 0.365 4.707 4.340 0.004 0.000 0.253 61 R C 1.443 177.745 176.300 0.005 0.000 1.091 61 R CA -1.385 54.718 56.100 0.004 0.000 1.104 61 R CB 1.222 31.525 30.300 0.006 0.000 1.202 61 R HN 0.037 8.231 8.270 0.004 0.079 0.532 62 R N 1.258 121.761 120.500 0.005 0.000 2.369 62 R HA -0.135 4.207 4.340 0.004 0.000 0.200 62 R C -0.326 175.978 176.300 0.006 0.000 1.046 62 R CA 1.120 57.223 56.100 0.005 0.000 1.057 62 R CB -0.795 29.509 30.300 0.005 0.000 0.888 62 R HN 0.534 8.807 8.270 0.005 0.000 0.474 63 A N -4.447 118.377 122.820 0.007 0.000 2.945 63 A HA -0.303 4.021 4.320 0.007 0.000 0.263 63 A C -0.777 176.813 177.584 0.010 0.000 1.293 63 A CA 1.506 53.547 52.037 0.008 0.000 0.944 63 A CB -1.541 17.463 19.000 0.006 0.000 1.093 63 A HN -0.299 7.715 8.150 0.006 0.140 0.786 64 N N -6.621 112.086 118.700 0.012 0.000 2.118 64 N HA -0.005 4.746 4.740 0.017 0.000 0.226 64 N C -1.754 173.767 175.510 0.019 0.000 1.305 64 N CA 0.083 53.142 53.050 0.016 0.000 0.890 64 N CB 1.317 39.814 38.487 0.016 0.000 1.118 64 N HN -0.185 8.107 8.380 0.010 0.094 0.511 65 C N 1.152 120.461 119.300 0.015 0.000 2.184 65 C HA 0.473 4.945 4.460 0.020 0.000 0.328 65 C C 0.125 175.125 174.990 0.017 0.000 1.081 65 C CA -2.085 56.943 59.018 0.017 0.000 1.533 65 C CB -1.739 26.008 27.740 0.012 0.000 1.905 65 C HN -0.112 8.125 8.230 0.013 0.000 0.439 66 S N 5.544 121.257 115.700 0.023 0.000 2.447 66 S HA -0.128 4.475 4.470 0.017 -0.123 0.233 66 S C -0.025 174.587 174.600 0.020 0.000 1.006 66 S CA 1.564 59.777 58.200 0.022 0.000 0.957 66 S CB 0.143 63.359 63.200 0.028 0.000 0.773 66 S HN 0.263 8.590 8.310 0.028 0.000 0.507 67 C N -1.873 117.440 119.300 0.022 0.000 2.824 67 C HA -0.235 4.577 4.460 0.022 -0.338 0.395 67 C C 0.512 175.510 174.990 0.014 0.000 1.240 67 C CA 1.459 60.488 59.018 0.019 0.000 1.892 67 C CB 0.488 28.237 27.740 0.016 0.000 2.683 67 C HN 0.051 8.241 8.230 0.025 0.055 0.691 68 G N -0.769 108.039 108.800 0.012 0.000 3.791 68 G HA2 0.049 4.014 3.960 0.009 0.000 0.176 68 G HA3 0.049 4.015 3.960 0.010 0.000 0.176 68 G C -0.982 173.923 174.900 0.008 0.000 1.298 68 G CA 0.384 45.490 45.100 0.010 0.000 0.928 68 G HN 0.269 8.567 8.290 0.014 0.000 0.546 69 A N 1.039 123.864 122.820 0.009 0.000 2.429 69 A HA -0.026 4.298 4.320 0.007 0.000 0.242 69 A C 0.304 177.893 177.584 0.008 0.000 1.088 69 A CA -0.211 51.830 52.037 0.008 0.000 0.784 69 A CB 0.183 19.189 19.000 0.009 0.000 1.038 69 A HN -0.065 8.092 8.150 0.010 0.000 0.501 70 A N 0.041 122.864 122.820 0.006 0.000 1.695 70 A HA -0.238 4.084 4.320 0.004 0.000 0.243 70 A C -0.508 177.079 177.584 0.005 0.000 1.154 70 A CA 0.553 52.592 52.037 0.005 0.000 0.848 70 A CB -1.700 17.303 19.000 0.005 0.000 1.076 70 A HN 0.019 8.173 8.150 0.006 0.000 0.313 71 C N 2.694 121.997 119.300 0.004 0.000 2.136 71 C HA 0.076 4.538 4.460 0.003 0.000 0.381 71 C C -0.730 174.261 174.990 0.001 0.000 1.039 71 C CA -1.113 57.907 59.018 0.003 0.000 1.491 71 C CB -2.108 25.635 27.740 0.005 0.000 1.663 71 C HN 0.582 8.815 8.230 0.004 0.000 0.470 72 N N 3.154 121.854 118.700 0.000 0.000 2.521 72 N HA 0.015 4.754 4.740 -0.000 0.000 0.188 72 N C -0.355 175.154 175.510 -0.002 0.000 1.146 72 N CA 0.162 53.211 53.050 -0.001 0.000 0.893 72 N CB -0.124 38.363 38.487 -0.001 0.000 0.975 72 N HN 0.163 8.543 8.380 0.001 0.000 0.451 73 C N 0.907 120.205 119.300 -0.003 0.000 2.601 73 C HA -0.148 4.308 4.460 -0.006 0.000 0.405 73 C C 1.328 176.316 174.990 -0.004 0.000 1.441 73 C CA 0.024 59.039 59.018 -0.005 0.000 1.555 73 C CB -0.940 26.797 27.740 -0.006 0.000 2.450 73 C HN -0.274 7.880 8.230 -0.002 0.075 0.614 74 A N 8.298 131.115 122.820 -0.005 0.000 1.917 74 A HA -0.366 3.952 4.320 -0.003 0.000 0.219 74 A C 1.607 179.189 177.584 -0.004 0.000 1.182 74 A CA 3.213 55.248 52.037 -0.004 0.000 0.633 74 A CB -0.286 18.711 19.000 -0.004 0.000 0.819 74 A HN 0.730 8.877 8.150 -0.005 0.000 0.448 75 S N -3.176 112.521 115.700 -0.005 0.000 2.469 75 S HA -0.244 4.223 4.470 -0.004 0.000 0.238 75 S C 0.547 175.145 174.600 -0.002 0.000 0.998 75 S CA 2.711 60.908 58.200 -0.005 0.000 0.957 75 S CB -0.460 62.736 63.200 -0.007 0.000 0.764 75 S HN 0.214 8.520 8.310 -0.007 0.000 0.514 76 C N -0.767 118.532 119.300 -0.002 0.000 2.689 76 C HA 0.113 4.574 4.460 0.002 0.000 0.336 76 C C 0.934 175.924 174.990 0.001 0.000 1.304 76 C CA 0.933 59.951 59.018 0.001 0.000 1.860 76 C CB 0.398 28.139 27.740 0.002 0.000 2.405 76 C HN 0.147 8.166 8.230 -0.002 0.209 0.557 77 G N -0.176 108.624 108.800 0.000 0.000 2.450 77 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 77 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 77 G C -0.318 174.582 174.900 0.000 0.000 1.130 77 G CA 0.888 45.988 45.100 0.000 0.000 0.760 77 G HN -0.321 7.877 8.290 -0.001 0.092 0.557 78 S N 1.243 116.943 115.700 -0.000 0.000 2.589 78 S HA -0.282 4.188 4.470 -0.000 0.000 0.306 78 S C -1.055 173.545 174.600 0.001 0.000 1.221 78 S CA 0.880 59.080 58.200 0.000 0.000 1.159 78 S CB -0.214 62.986 63.200 -0.001 0.000 0.990 78 S HN -0.687 7.610 8.310 -0.001 0.012 0.514 79 A N 2.896 125.717 122.820 0.001 0.000 2.519 79 A HA 0.383 4.857 4.320 0.002 -0.152 0.236 79 A C -1.159 176.425 177.584 0.001 0.000 0.875 79 A CA -0.331 51.707 52.037 0.001 0.000 1.172 79 A CB 1.033 20.034 19.000 0.002 0.000 1.211 79 A HN -0.170 7.980 8.150 0.001 0.000 0.454 80 T N -0.033 114.522 114.554 0.001 0.000 2.848 80 T HA 0.145 4.496 4.350 0.001 0.000 0.285 80 T C -0.698 174.002 174.700 0.000 0.000 0.995 80 T CA -0.352 61.748 62.100 0.001 0.000 0.970 80 T CB 1.208 70.076 68.868 0.000 0.000 0.976 80 T HN -0.327 7.913 8.240 0.001 0.000 0.441 81 A N 6.694 129.515 122.820 0.001 0.000 3.938 81 A HA -0.075 4.246 4.320 0.000 0.000 0.617 81 A C -1.740 175.845 177.584 0.001 0.000 0.745 81 A CA -0.266 51.771 52.037 0.000 0.000 0.311 81 A CB -1.314 17.686 19.000 0.000 0.000 3.551 81 A HN 0.220 8.371 8.150 0.001 0.000 0.519 82 P HA 0.107 4.528 4.420 0.001 0.000 0.226 82 P C -0.830 176.471 177.300 0.000 0.000 1.783 82 P CA 0.260 63.360 63.100 0.001 0.000 0.980 82 P CB -1.876 29.825 31.700 0.001 0.000 1.967 83 G N 0.000 108.800 108.800 0.000 0.000 0.000 83 G HA2 0.000 nan 3.960 nan 0.000 0.000 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 83 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 83 G HN 0.000 8.234 8.290 0.000 0.056 0.000