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 3pyt_1_2 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPILV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 K N -1.752 118.653 120.400 0.008 0.000 2.658 3 K HA 0.554 4.874 4.320 0.000 0.000 0.293 3 K C 0.414 177.052 176.600 0.065 0.000 1.026 3 K CA -0.410 55.874 56.287 -0.004 0.000 0.871 3 K CB 0.647 33.120 32.500 -0.044 0.000 1.524 3 K HN 0.338 nan 8.250 nan 0.000 0.400 4 H N -0.598 118.472 119.070 0.001 0.000 1.452 4 H HA -0.261 4.295 4.556 -0.000 0.000 0.090 4 H C -1.740 173.589 175.328 0.001 0.000 1.011 4 H CA 1.702 57.751 56.048 0.001 0.000 1.901 4 H CB -1.093 28.669 29.762 0.001 0.000 2.257 4 H HN 0.432 nan 8.280 nan 0.000 0.961 5 P HA 0.256 nan 4.420 nan 0.000 0.276 5 P C -1.239 176.091 177.300 0.051 0.000 1.230 5 P CA 0.190 63.329 63.100 0.066 0.000 0.776 5 P CB 1.508 33.224 31.700 0.026 0.000 0.888 6 V N 4.179 124.115 119.914 0.038 0.000 3.049 6 V HA 0.407 4.527 4.120 0.000 0.000 0.309 6 V C -2.277 173.829 176.094 0.019 0.000 1.148 6 V CA -1.760 60.556 62.300 0.027 0.000 0.990 6 V CB 1.942 33.782 31.823 0.027 0.000 1.039 6 V HN 0.533 nan 8.190 nan 0.000 0.430 7 P HA 0.230 nan 4.420 nan 0.000 0.267 7 P C 0.137 177.444 177.300 0.011 0.000 1.209 7 P CA -0.085 63.023 63.100 0.013 0.000 0.763 7 P CB 0.547 32.254 31.700 0.011 0.000 0.816 8 K N 2.055 122.461 120.400 0.010 0.000 2.243 8 K HA 0.044 4.364 4.320 0.000 0.000 0.201 8 K C 0.326 176.931 176.600 0.008 0.000 1.051 8 K CA 1.063 57.356 56.287 0.009 0.000 0.970 8 K CB 0.310 32.815 32.500 0.008 0.000 0.755 8 K HN 0.166 nan 8.250 nan 0.000 0.465 9 K N 0.832 121.236 120.400 0.008 0.000 2.525 9 K HA 0.118 4.438 4.320 0.000 0.000 0.254 9 K C -1.591 175.013 176.600 0.007 0.000 0.934 9 K CA -0.725 55.566 56.287 0.007 0.000 0.802 9 K CB 1.795 34.298 32.500 0.006 0.000 1.295 9 K HN -0.015 nan 8.250 nan 0.000 0.433 10 K N 2.124 122.527 120.400 0.006 0.000 2.440 10 K HA -0.054 4.266 4.320 0.000 0.000 0.275 10 K C 0.169 176.773 176.600 0.006 0.000 1.082 10 K CA 0.523 56.813 56.287 0.005 0.000 1.135 10 K CB 0.223 32.725 32.500 0.004 0.000 0.864 10 K HN 0.660 nan 8.250 nan 0.000 0.479 11 T N 1.898 116.456 114.554 0.007 0.000 2.926 11 T HA 0.074 4.424 4.350 0.000 0.000 0.307 11 T C 0.322 175.027 174.700 0.007 0.000 1.059 11 T CA -0.279 61.826 62.100 0.009 0.000 1.122 11 T CB 0.774 69.649 68.868 0.012 0.000 0.972 11 T HN 0.622 nan 8.240 nan 0.000 0.545 12 S N 3.063 118.767 115.700 0.007 0.000 2.669 12 S HA 0.369 4.839 4.470 0.000 0.000 0.270 12 S C 1.230 175.833 174.600 0.005 0.000 1.225 12 S CA -1.018 57.185 58.200 0.005 0.000 0.991 12 S CB 1.072 64.275 63.200 0.005 0.000 0.987 12 S HN 0.819 nan 8.310 nan 0.000 0.552 13 K N 0.762 121.164 120.400 0.002 0.000 2.063 13 K HA -0.135 4.185 4.320 0.000 0.000 0.208 13 K C 2.353 178.954 176.600 0.002 0.000 1.048 13 K CA 1.414 57.701 56.287 0.000 0.000 0.928 13 K CB -0.862 31.637 32.500 -0.001 0.000 0.713 13 K HN 0.686 nan 8.250 nan 0.000 0.442 14 A N 2.083 124.905 122.820 0.004 0.000 1.834 14 A HA -0.209 4.111 4.320 0.000 0.000 0.216 14 A C 2.235 179.825 177.584 0.011 0.000 1.203 14 A CA 1.659 53.699 52.037 0.006 0.000 0.621 14 A CB -0.749 18.255 19.000 0.006 0.000 0.841 14 A HN 0.231 nan 8.150 nan 0.000 0.446 15 R N -0.516 119.992 120.500 0.013 0.000 2.119 15 R HA -0.238 4.102 4.340 0.000 0.000 0.246 15 R C 2.526 178.841 176.300 0.024 0.000 1.146 15 R CA 2.095 58.206 56.100 0.019 0.000 0.962 15 R CB -0.304 30.006 30.300 0.017 0.000 0.863 15 R HN 0.650 nan 8.270 nan 0.000 0.442 16 R N 0.396 120.907 120.500 0.018 0.000 2.088 16 R HA -0.166 4.174 4.340 0.000 0.000 0.232 16 R C 1.437 177.751 176.300 0.023 0.000 1.136 16 R CA 2.268 58.379 56.100 0.018 0.000 0.926 16 R CB -0.397 29.905 30.300 0.005 0.000 0.837 16 R HN 0.189 nan 8.270 nan 0.000 0.429 17 D N 0.358 120.766 120.400 0.012 0.000 2.182 17 D HA -0.134 4.506 4.640 0.000 0.000 0.201 17 D C 1.730 178.047 176.300 0.028 0.000 0.986 17 D CA 1.423 55.430 54.000 0.011 0.000 0.847 17 D CB -0.242 40.559 40.800 0.001 0.000 0.942 17 D HN 0.479 nan 8.370 nan 0.000 0.467 18 A N 1.169 124.006 122.820 0.030 0.000 1.858 18 A HA -0.201 4.119 4.320 0.000 0.000 0.216 18 A C 2.181 179.808 177.584 0.072 0.000 1.190 18 A CA 1.645 53.702 52.037 0.034 0.000 0.617 18 A CB -0.582 18.436 19.000 0.030 0.000 0.827 18 A HN 0.164 nan 8.150 nan 0.000 0.443 19 R N -0.373 120.185 120.500 0.096 0.000 2.139 19 R HA -0.162 4.178 4.340 0.000 0.000 0.243 19 R C 1.685 178.131 176.300 0.243 0.000 1.145 19 R CA 1.488 57.678 56.100 0.150 0.000 0.976 19 R CB -0.288 30.085 30.300 0.122 0.000 0.866 19 R HN 0.393 nan 8.270 nan 0.000 0.449 20 R N 0.638 121.272 120.500 0.224 0.000 2.316 20 R HA -0.031 4.309 4.340 0.000 0.000 0.202 20 R C 2.148 178.629 176.300 0.302 0.000 1.029 20 R CA 0.980 57.318 56.100 0.397 0.000 1.018 20 R CB -0.125 30.227 30.300 0.087 0.000 0.888 20 R HN 0.396 nan 8.270 nan 0.000 0.471 21 S N 0.049 115.805 115.700 0.093 0.000 2.442 21 S HA -0.150 4.320 4.470 0.000 0.000 0.236 21 S C 1.009 175.472 174.600 -0.227 0.000 1.007 21 S CA 0.961 59.094 58.200 -0.111 0.000 0.965 21 S CB -0.258 62.791 63.200 -0.251 0.000 0.773 21 S HN 0.445 nan 8.310 nan 0.000 0.504 22 H N -0.365 118.698 119.070 -0.011 0.000 2.519 22 H HA 0.365 4.921 4.556 0.000 0.000 0.289 22 H C 1.373 176.620 175.328 -0.135 0.000 1.040 22 H CA 0.059 56.059 56.048 -0.080 0.000 1.165 22 H CB -0.145 29.547 29.762 -0.117 0.000 1.462 22 H HN 0.485 nan 8.280 nan 0.000 0.555 23 H N 0.264 119.374 119.070 0.067 0.000 2.497 23 H HA 0.284 4.840 4.556 0.000 0.000 0.282 23 H C 1.153 176.498 175.328 0.028 0.000 1.003 23 H CA 0.579 56.656 56.048 0.048 0.000 1.307 23 H CB 0.193 29.974 29.762 0.032 0.000 1.437 23 H HN 0.363 nan 8.280 nan 0.000 0.544 24 A N 1.940 124.833 122.820 0.122 0.000 2.565 24 A HA 0.179 4.499 4.320 0.000 0.000 0.237 24 A C 0.118 177.733 177.584 0.051 0.000 1.053 24 A CA -0.215 51.863 52.037 0.070 0.000 0.755 24 A CB -0.287 18.735 19.000 0.037 0.000 0.980 24 A HN 0.190 nan 8.150 nan 0.000 0.506 25 L N 1.732 122.981 121.223 0.043 0.000 2.421 25 L HA 0.656 4.996 4.340 0.000 0.000 0.263 25 L C 0.963 177.845 176.870 0.021 0.000 1.122 25 L CA -0.313 54.545 54.840 0.031 0.000 0.804 25 L CB 0.225 42.302 42.059 0.028 0.000 1.150 25 L HN 0.695 nan 8.230 nan 0.000 0.457 26 T N -1.803 112.761 114.554 0.017 0.000 2.867 26 T HA 0.740 5.090 4.350 0.000 0.000 0.282 26 T C -2.175 172.532 174.700 0.011 0.000 1.000 26 T CA -1.547 60.561 62.100 0.013 0.000 1.042 26 T CB 1.070 69.945 68.868 0.011 0.000 0.973 26 T HN 0.620 nan 8.240 nan 0.000 0.465 27 P HA 0.335 nan 4.420 nan 0.000 0.269 27 P C -2.434 174.870 177.300 0.007 0.000 1.215 27 P CA -1.036 62.068 63.100 0.007 0.000 0.780 27 P CB -0.804 30.900 31.700 0.006 0.000 0.898 28 P HA 0.058 nan 4.420 nan 0.000 0.272 28 P C -0.316 176.988 177.300 0.006 0.000 1.243 28 P CA 0.180 63.283 63.100 0.005 0.000 0.803 28 P CB 0.162 31.863 31.700 0.002 0.000 0.974 29 I N 1.259 121.833 120.570 0.008 0.000 2.328 29 I HA 0.295 4.465 4.170 0.000 0.000 0.287 29 I C 0.039 176.157 176.117 0.003 0.000 1.012 29 I CA -0.346 60.960 61.300 0.009 0.000 1.195 29 I CB -0.271 37.741 38.000 0.019 0.000 1.350 29 I HN 0.204 nan 8.210 nan 0.000 0.464 30 L N 6.876 128.097 121.223 -0.002 0.000 2.330 30 L HA 0.807 5.147 4.340 0.000 0.000 0.271 30 L C -0.286 176.575 176.870 -0.015 0.000 1.013 30 L CA -1.077 53.757 54.840 -0.011 0.000 0.816 30 L CB 2.280 44.333 42.059 -0.010 0.000 1.287 30 L HN 0.378 nan 8.230 nan 0.000 0.435 31 V N -0.188 119.711 119.914 -0.026 0.000 2.925 31 V HA 0.652 4.772 4.120 0.000 0.000 0.311 31 V C -2.801 173.275 176.094 -0.030 0.000 1.104 31 V CA -2.457 59.825 62.300 -0.030 0.000 0.954 31 V CB 1.830 33.624 31.823 -0.048 0.000 1.022 31 V HN 0.471 nan 8.190 nan 0.000 0.427 32 P HA 0.336 nan 4.420 nan 0.000 0.271 32 P C 0.012 177.303 177.300 -0.015 0.000 1.218 32 P CA -0.183 62.909 63.100 -0.013 0.000 0.780 32 P CB 0.313 32.010 31.700 -0.004 0.000 0.901 33 C N 2.562 121.855 119.300 -0.011 0.000 2.422 33 C HA 0.449 4.909 4.460 0.000 0.000 0.364 33 C C -0.643 174.366 174.990 0.031 0.000 1.251 33 C CA -1.565 57.452 59.018 -0.001 0.000 2.441 33 C CB 0.083 27.817 27.740 -0.010 0.000 2.393 33 C HN 0.472 nan 8.230 nan 0.000 0.606 34 P HA -0.123 nan 4.420 nan 0.000 0.214 34 P C 1.118 178.463 177.300 0.075 0.000 1.163 34 P CA 1.698 64.852 63.100 0.091 0.000 0.883 34 P CB 0.147 31.949 31.700 0.171 0.000 0.788 35 E N -0.357 119.891 120.200 0.080 0.000 1.964 35 E HA -0.138 4.212 4.350 0.000 0.000 0.209 35 E C 1.508 178.130 176.600 0.038 0.000 0.988 35 E CA 0.793 57.230 56.400 0.061 0.000 0.875 35 E CB -1.076 28.661 29.700 0.061 0.000 0.813 35 E HN 0.205 nan 8.360 nan 0.000 0.533 36 C N 0.650 119.966 119.300 0.027 0.000 2.640 36 C HA 0.074 4.534 4.460 0.000 0.000 0.330 36 C C 1.670 176.668 174.990 0.013 0.000 1.416 36 C CA -0.239 58.789 59.018 0.017 0.000 2.396 36 C CB 0.216 27.962 27.740 0.010 0.000 2.330 36 C HN 0.465 nan 8.230 nan 0.000 0.704 37 K N 0.801 121.206 120.400 0.009 0.000 2.487 37 K HA 0.205 4.525 4.320 0.000 0.000 0.192 37 K C 0.831 177.432 176.600 0.001 0.000 1.027 37 K CA 0.490 56.781 56.287 0.006 0.000 1.054 37 K CB -0.399 32.104 32.500 0.005 0.000 0.824 37 K HN 0.771 nan 8.250 nan 0.000 0.510 38 A N 1.131 123.951 122.820 -0.000 0.000 2.567 38 A HA 0.054 4.374 4.320 0.000 0.000 0.236 38 A C 0.116 177.694 177.584 -0.011 0.000 1.088 38 A CA 0.374 52.408 52.037 -0.006 0.000 0.776 38 A CB 0.156 19.151 19.000 -0.008 0.000 1.033 38 A HN 0.250 nan 8.150 nan 0.000 0.513 39 M N 1.205 120.796 119.600 -0.014 0.000 2.227 39 M HA 0.395 4.875 4.480 0.000 0.000 0.335 39 M C -0.294 175.990 176.300 -0.027 0.000 1.053 39 M CA 0.115 55.404 55.300 -0.018 0.000 0.973 39 M CB 1.322 33.914 32.600 -0.013 0.000 1.623 39 M HN 0.687 nan 8.290 nan 0.000 0.434 40 K N 3.527 123.905 120.400 -0.036 0.000 2.426 40 K HA 0.610 4.930 4.320 0.000 0.000 0.251 40 K C -2.612 173.963 176.600 -0.042 0.000 0.941 40 K CA -1.722 54.536 56.287 -0.048 0.000 0.808 40 K CB 2.436 34.890 32.500 -0.077 0.000 1.265 40 K HN 0.296 nan 8.250 nan 0.000 0.432 41 P HA 0.136 nan 4.420 nan 0.000 0.271 41 P C -2.598 174.685 177.300 -0.029 0.000 1.220 41 P CA -1.468 61.621 63.100 -0.018 0.000 0.768 41 P CB -0.105 31.591 31.700 -0.007 0.000 0.848 42 P HA -0.079 nan 4.420 nan 0.000 0.266 42 P C 0.331 177.619 177.300 -0.020 0.000 1.193 42 P CA 0.818 63.852 63.100 -0.111 0.000 0.770 42 P CB -0.216 31.438 31.700 -0.077 0.000 0.836 43 H N -2.337 116.687 119.070 -0.078 0.000 3.080 43 H HA -0.136 4.420 4.556 0.000 0.000 0.254 43 H C 0.692 175.952 175.328 -0.114 0.000 1.179 43 H CA 1.264 57.261 56.048 -0.086 0.000 1.144 43 H CB -2.294 27.439 29.762 -0.049 0.000 1.261 43 H HN 0.571 nan 8.280 nan 0.000 0.333 44 T N -3.565 110.948 114.554 -0.069 0.000 2.849 44 T HA 0.633 4.983 4.350 0.000 0.000 0.272 44 T C 1.500 176.068 174.700 -0.220 0.000 1.046 44 T CA 0.009 62.048 62.100 -0.102 0.000 0.983 44 T CB 1.502 70.325 68.868 -0.074 0.000 1.721 44 T HN -0.059 nan 8.240 nan 0.000 0.594 45 V N -0.998 118.803 119.914 -0.188 0.000 3.102 45 V HA 0.261 4.381 4.120 0.000 0.000 0.225 45 V C 1.116 177.113 176.094 -0.161 0.000 1.301 45 V CA 0.406 62.558 62.300 -0.247 0.000 1.308 45 V CB 0.180 31.901 31.823 -0.170 0.000 1.129 45 V HN 1.426 nan 8.190 nan 0.000 0.502 46 C N 2.663 121.905 119.300 -0.097 0.000 0.244 46 C HA -0.088 4.372 4.460 0.000 0.000 0.034 46 C C -2.098 172.866 174.990 -0.042 0.000 0.188 46 C CA -1.257 57.724 59.018 -0.062 0.000 0.722 46 C CB -1.567 26.136 27.740 -0.061 0.000 3.190 46 C HN 0.531 nan 8.230 nan 0.000 1.106 47 P HA 0.240 nan 4.420 nan 0.000 0.272 47 P C 0.162 177.456 177.300 -0.010 0.000 1.254 47 P CA 1.109 64.201 63.100 -0.015 0.000 0.795 47 P CB 0.196 31.890 31.700 -0.011 0.000 1.022 48 E N -1.324 118.874 120.200 -0.004 0.000 2.246 48 E HA -0.240 4.110 4.350 0.000 0.000 0.173 48 E C -0.160 176.440 176.600 0.001 0.000 1.532 48 E CA 0.855 57.255 56.400 0.000 0.000 0.672 48 E CB -1.528 28.171 29.700 -0.001 0.000 1.078 48 E HN 0.581 nan 8.360 nan 0.000 0.338 49 C N -0.293 119.010 119.300 0.006 0.000 5.970 49 C HA 0.373 4.833 4.460 0.000 0.000 0.289 49 C C 1.594 176.601 174.990 0.029 0.000 0.802 49 C CA 0.683 59.709 59.018 0.013 0.000 2.338 49 C CB -0.651 27.090 27.740 0.002 0.000 1.815 49 C HN 1.556 nan 8.230 nan 0.000 0.367 50 G N 0.701 109.516 108.800 0.025 0.000 2.574 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.282 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.282 50 G C -0.724 174.250 174.900 0.123 0.000 1.257 50 G CA 0.986 46.115 45.100 0.048 0.000 0.956 50 G HN 1.623 nan 8.290 nan 0.000 0.560 51 Y N -1.409 118.830 120.300 -0.102 0.000 2.687 51 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 51 Y C -0.221 175.615 175.900 -0.106 0.000 1.189 51 Y CA -0.827 57.150 58.100 -0.207 0.000 1.097 51 Y CB 0.464 38.765 38.460 -0.265 0.000 1.342 51 Y HN 1.186 nan 8.280 nan 0.000 0.461 52 Y N 2.123 122.061 120.300 -0.603 0.000 2.374 52 Y HA 0.827 5.377 4.550 -0.000 0.000 0.322 52 Y C 0.450 176.125 175.900 -0.375 0.000 1.275 52 Y CA -1.337 56.503 58.100 -0.433 0.000 1.307 52 Y CB -0.137 38.059 38.460 -0.440 0.000 1.282 52 Y HN 1.198 nan 8.280 nan 0.000 0.509 53 A N 0.000 122.904 122.820 0.139 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.104 52.037 0.111 0.000 0.836 53 A CB 0.000 19.059 19.000 0.098 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486