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 3pyv_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 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N -1.729 118.678 120.400 0.012 0.000 2.658 3 K HA 0.567 4.887 4.320 0.000 0.000 0.293 3 K C 0.433 177.077 176.600 0.074 0.000 1.026 3 K CA -0.421 55.868 56.287 0.004 0.000 0.871 3 K CB 0.692 33.170 32.500 -0.037 0.000 1.524 3 K HN 0.337 nan 8.250 nan 0.000 0.400 4 H N -0.591 118.479 119.070 0.001 0.000 1.452 4 H HA -0.260 4.296 4.556 0.000 0.000 0.090 4 H C -1.735 173.593 175.328 0.001 0.000 1.011 4 H CA 1.657 57.706 56.048 0.001 0.000 1.901 4 H CB -1.089 28.673 29.762 0.001 0.000 2.257 4 H HN 0.428 nan 8.280 nan 0.000 0.961 5 P HA 0.256 nan 4.420 nan 0.000 0.280 5 P C -1.232 176.097 177.300 0.049 0.000 1.244 5 P CA 0.206 63.343 63.100 0.061 0.000 0.784 5 P CB 1.537 33.250 31.700 0.020 0.000 0.913 6 V N 4.243 124.179 119.914 0.036 0.000 3.049 6 V HA 0.413 4.533 4.120 0.000 0.000 0.309 6 V C -2.291 173.814 176.094 0.019 0.000 1.148 6 V CA -1.725 60.591 62.300 0.027 0.000 0.990 6 V CB 1.994 33.834 31.823 0.027 0.000 1.039 6 V HN 0.516 nan 8.190 nan 0.000 0.430 7 P HA 0.264 nan 4.420 nan 0.000 0.267 7 P C 0.085 177.391 177.300 0.011 0.000 1.209 7 P CA -0.120 62.987 63.100 0.012 0.000 0.763 7 P CB 0.581 32.287 31.700 0.011 0.000 0.816 8 K N 2.131 122.537 120.400 0.010 0.000 2.305 8 K HA 0.062 4.382 4.320 0.000 0.000 0.199 8 K C 0.292 176.896 176.600 0.007 0.000 1.047 8 K CA 1.032 57.324 56.287 0.009 0.000 0.976 8 K CB 0.332 32.837 32.500 0.008 0.000 0.765 8 K HN 0.158 nan 8.250 nan 0.000 0.474 9 K N 0.856 121.260 120.400 0.007 0.000 2.525 9 K HA 0.115 4.435 4.320 0.000 0.000 0.254 9 K C -1.575 175.029 176.600 0.007 0.000 0.934 9 K CA -0.726 55.565 56.287 0.006 0.000 0.802 9 K CB 1.781 34.284 32.500 0.006 0.000 1.295 9 K HN -0.015 nan 8.250 nan 0.000 0.433 10 K N 2.182 122.585 120.400 0.006 0.000 2.440 10 K HA -0.049 4.271 4.320 0.000 0.000 0.275 10 K C 0.163 176.767 176.600 0.006 0.000 1.082 10 K CA 0.510 56.800 56.287 0.005 0.000 1.135 10 K CB 0.236 32.739 32.500 0.004 0.000 0.864 10 K HN 0.660 nan 8.250 nan 0.000 0.479 11 T N 2.051 116.609 114.554 0.007 0.000 2.940 11 T HA 0.032 4.382 4.350 0.000 0.000 0.309 11 T C 0.360 175.064 174.700 0.007 0.000 1.056 11 T CA -0.194 61.911 62.100 0.008 0.000 1.137 11 T CB 0.640 69.515 68.868 0.011 0.000 0.976 11 T HN 0.632 nan 8.240 nan 0.000 0.547 12 S N 3.362 119.067 115.700 0.007 0.000 2.645 12 S HA 0.331 4.801 4.470 0.000 0.000 0.266 12 S C 1.262 175.865 174.600 0.005 0.000 1.258 12 S CA -0.940 57.263 58.200 0.005 0.000 0.990 12 S CB 0.939 64.142 63.200 0.005 0.000 0.967 12 S HN 0.826 nan 8.310 nan 0.000 0.556 13 K N 0.813 121.215 120.400 0.002 0.000 2.103 13 K HA -0.137 4.183 4.320 0.000 0.000 0.207 13 K C 2.317 178.919 176.600 0.003 0.000 1.048 13 K CA 1.421 57.709 56.287 0.001 0.000 0.930 13 K CB -0.804 31.695 32.500 -0.001 0.000 0.716 13 K HN 0.686 nan 8.250 nan 0.000 0.444 14 A N 2.005 124.828 122.820 0.004 0.000 1.825 14 A HA -0.174 4.146 4.320 0.000 0.000 0.214 14 A C 2.225 179.815 177.584 0.011 0.000 1.206 14 A CA 1.434 53.475 52.037 0.006 0.000 0.609 14 A CB -0.681 18.322 19.000 0.006 0.000 0.851 14 A HN 0.204 nan 8.150 nan 0.000 0.445 15 R N -0.438 120.070 120.500 0.013 0.000 2.119 15 R HA -0.236 4.104 4.340 0.000 0.000 0.246 15 R C 2.511 178.826 176.300 0.025 0.000 1.146 15 R CA 2.084 58.196 56.100 0.019 0.000 0.962 15 R CB -0.301 30.009 30.300 0.017 0.000 0.863 15 R HN 0.644 nan 8.270 nan 0.000 0.442 16 R N 0.441 120.952 120.500 0.018 0.000 2.088 16 R HA -0.164 4.176 4.340 0.000 0.000 0.232 16 R C 1.419 177.733 176.300 0.022 0.000 1.136 16 R CA 2.266 58.376 56.100 0.018 0.000 0.926 16 R CB -0.425 29.878 30.300 0.005 0.000 0.837 16 R HN 0.184 nan 8.270 nan 0.000 0.429 17 D N 0.390 120.797 120.400 0.012 0.000 2.221 17 D HA -0.149 4.492 4.640 0.000 0.000 0.204 17 D C 1.697 178.013 176.300 0.027 0.000 0.982 17 D CA 1.418 55.424 54.000 0.010 0.000 0.857 17 D CB -0.223 40.577 40.800 0.001 0.000 0.934 17 D HN 0.488 nan 8.370 nan 0.000 0.475 18 A N 1.139 123.977 122.820 0.031 0.000 1.855 18 A HA -0.186 4.134 4.320 0.000 0.000 0.215 18 A C 2.179 179.810 177.584 0.078 0.000 1.191 18 A CA 1.575 53.634 52.037 0.036 0.000 0.613 18 A CB -0.576 18.443 19.000 0.033 0.000 0.829 18 A HN 0.162 nan 8.150 nan 0.000 0.442 19 R N -0.332 120.227 120.500 0.098 0.000 2.154 19 R HA -0.172 4.168 4.340 0.000 0.000 0.248 19 R C 1.621 178.070 176.300 0.248 0.000 1.155 19 R CA 1.532 57.723 56.100 0.152 0.000 0.979 19 R CB -0.285 30.089 30.300 0.124 0.000 0.869 19 R HN 0.386 nan 8.270 nan 0.000 0.452 20 R N 0.609 121.244 120.500 0.225 0.000 2.339 20 R HA -0.024 4.316 4.340 0.000 0.000 0.199 20 R C 2.114 178.597 176.300 0.305 0.000 1.018 20 R CA 0.964 57.296 56.100 0.388 0.000 1.036 20 R CB -0.059 30.286 30.300 0.075 0.000 0.899 20 R HN 0.401 nan 8.270 nan 0.000 0.473 21 S N -0.136 115.627 115.700 0.104 0.000 2.447 21 S HA -0.132 4.338 4.470 0.000 0.000 0.233 21 S C 1.019 175.494 174.600 -0.208 0.000 1.006 21 S CA 0.849 58.989 58.200 -0.100 0.000 0.957 21 S CB -0.247 62.811 63.200 -0.236 0.000 0.773 21 S HN 0.433 nan 8.310 nan 0.000 0.507 22 H N -0.277 118.792 119.070 -0.001 0.000 2.519 22 H HA 0.360 4.916 4.556 0.000 0.000 0.289 22 H C 1.366 176.621 175.328 -0.121 0.000 1.040 22 H CA 0.089 56.094 56.048 -0.072 0.000 1.165 22 H CB -0.141 29.551 29.762 -0.116 0.000 1.462 22 H HN 0.484 nan 8.280 nan 0.000 0.555 23 H N 0.179 119.290 119.070 0.069 0.000 2.497 23 H HA 0.301 4.857 4.556 0.000 0.000 0.282 23 H C 1.159 176.504 175.328 0.028 0.000 1.003 23 H CA 0.558 56.635 56.048 0.049 0.000 1.307 23 H CB 0.222 30.004 29.762 0.033 0.000 1.437 23 H HN 0.360 nan 8.280 nan 0.000 0.544 24 A N 1.938 124.835 122.820 0.128 0.000 2.565 24 A HA 0.167 4.487 4.320 0.000 0.000 0.237 24 A C 0.135 177.750 177.584 0.052 0.000 1.053 24 A CA -0.189 51.891 52.037 0.072 0.000 0.755 24 A CB -0.284 18.739 19.000 0.038 0.000 0.980 24 A HN 0.197 nan 8.150 nan 0.000 0.506 25 L N 1.627 122.876 121.223 0.043 0.000 2.439 25 L HA 0.662 5.002 4.340 0.000 0.000 0.259 25 L C 0.952 177.835 176.870 0.021 0.000 1.129 25 L CA -0.324 54.535 54.840 0.031 0.000 0.803 25 L CB 0.211 42.287 42.059 0.029 0.000 1.161 25 L HN 0.691 nan 8.230 nan 0.000 0.462 26 T N -1.780 112.784 114.554 0.017 0.000 2.867 26 T HA 0.732 5.082 4.350 0.000 0.000 0.282 26 T C -2.135 172.572 174.700 0.011 0.000 1.000 26 T CA -1.524 60.584 62.100 0.013 0.000 1.042 26 T CB 1.012 69.886 68.868 0.011 0.000 0.973 26 T HN 0.625 nan 8.240 nan 0.000 0.465 27 P HA 0.332 nan 4.420 nan 0.000 0.269 27 P C -2.431 174.873 177.300 0.007 0.000 1.215 27 P CA -1.019 62.085 63.100 0.007 0.000 0.780 27 P CB -0.777 30.927 31.700 0.006 0.000 0.898 28 P HA 0.097 nan 4.420 nan 0.000 0.272 28 P C -0.335 176.968 177.300 0.006 0.000 1.243 28 P CA 0.081 63.184 63.100 0.005 0.000 0.803 28 P CB 0.181 31.882 31.700 0.002 0.000 0.974 29 I N 1.248 121.823 120.570 0.008 0.000 2.330 29 I HA 0.289 4.459 4.170 0.000 0.000 0.286 29 I C -0.016 176.104 176.117 0.004 0.000 1.025 29 I CA -0.336 60.970 61.300 0.010 0.000 1.197 29 I CB -0.366 37.646 38.000 0.020 0.000 1.358 29 I HN 0.199 nan 8.210 nan 0.000 0.467 30 L N 6.933 128.155 121.223 -0.002 0.000 2.334 30 L HA 0.800 5.140 4.340 0.000 0.000 0.273 30 L C -0.260 176.601 176.870 -0.014 0.000 1.013 30 L CA -1.064 53.770 54.840 -0.010 0.000 0.816 30 L CB 2.254 44.307 42.059 -0.009 0.000 1.278 30 L HN 0.372 nan 8.230 nan 0.000 0.431 31 V N -0.031 119.868 119.914 -0.025 0.000 2.925 31 V HA 0.663 4.783 4.120 0.000 0.000 0.311 31 V C -2.795 173.282 176.094 -0.028 0.000 1.104 31 V CA -2.490 59.793 62.300 -0.028 0.000 0.954 31 V CB 1.834 33.630 31.823 -0.045 0.000 1.022 31 V HN 0.473 nan 8.190 nan 0.000 0.427 32 P HA 0.344 nan 4.420 nan 0.000 0.271 32 P C -0.010 177.283 177.300 -0.013 0.000 1.218 32 P CA -0.206 62.887 63.100 -0.012 0.000 0.780 32 P CB 0.326 32.024 31.700 -0.003 0.000 0.901 33 C N 2.583 121.878 119.300 -0.008 0.000 2.422 33 C HA 0.440 4.900 4.460 0.000 0.000 0.364 33 C C -0.618 174.393 174.990 0.036 0.000 1.251 33 C CA -1.545 57.475 59.018 0.003 0.000 2.441 33 C CB 0.033 27.771 27.740 -0.004 0.000 2.393 33 C HN 0.475 nan 8.230 nan 0.000 0.606 34 P HA -0.129 nan 4.420 nan 0.000 0.214 34 P C 1.121 178.469 177.300 0.079 0.000 1.163 34 P CA 1.713 64.871 63.100 0.096 0.000 0.883 34 P CB 0.144 31.952 31.700 0.180 0.000 0.788 35 E N -0.371 119.881 120.200 0.086 0.000 1.983 35 E HA -0.138 4.212 4.350 0.000 0.000 0.208 35 E C 1.508 178.133 176.600 0.041 0.000 1.006 35 E CA 0.809 57.248 56.400 0.065 0.000 0.872 35 E CB -1.077 28.663 29.700 0.066 0.000 0.806 35 E HN 0.207 nan 8.360 nan 0.000 0.510 36 C N 0.632 119.950 119.300 0.030 0.000 2.640 36 C HA 0.080 4.540 4.460 0.000 0.000 0.330 36 C C 1.663 176.662 174.990 0.015 0.000 1.416 36 C CA -0.261 58.768 59.018 0.019 0.000 2.396 36 C CB 0.232 27.979 27.740 0.012 0.000 2.330 36 C HN 0.461 nan 8.230 nan 0.000 0.704 37 K N 0.829 121.235 120.400 0.010 0.000 2.487 37 K HA 0.200 4.520 4.320 0.000 0.000 0.192 37 K C 0.839 177.441 176.600 0.002 0.000 1.027 37 K CA 0.489 56.780 56.287 0.007 0.000 1.054 37 K CB -0.399 32.104 32.500 0.006 0.000 0.824 37 K HN 0.771 nan 8.250 nan 0.000 0.510 38 A N 1.102 123.923 122.820 0.001 0.000 2.567 38 A HA 0.061 4.381 4.320 0.000 0.000 0.236 38 A C 0.109 177.687 177.584 -0.010 0.000 1.088 38 A CA 0.378 52.412 52.037 -0.004 0.000 0.776 38 A CB 0.159 19.156 19.000 -0.006 0.000 1.033 38 A HN 0.247 nan 8.150 nan 0.000 0.513 39 M N 1.057 120.649 119.600 -0.013 0.000 2.294 39 M HA 0.414 4.894 4.480 0.000 0.000 0.335 39 M C -0.314 175.971 176.300 -0.025 0.000 1.079 39 M CA 0.059 55.349 55.300 -0.017 0.000 0.982 39 M CB 1.410 34.002 32.600 -0.012 0.000 1.651 39 M HN 0.698 nan 8.290 nan 0.000 0.437 40 K N 3.316 123.696 120.400 -0.034 0.000 2.435 40 K HA 0.613 4.933 4.320 0.000 0.000 0.251 40 K C -2.627 173.949 176.600 -0.040 0.000 0.954 40 K CA -1.719 54.541 56.287 -0.046 0.000 0.820 40 K CB 2.470 34.925 32.500 -0.074 0.000 1.292 40 K HN 0.299 nan 8.250 nan 0.000 0.436 41 P HA 0.135 nan 4.420 nan 0.000 0.271 41 P C -2.599 174.684 177.300 -0.029 0.000 1.220 41 P CA -1.433 61.657 63.100 -0.017 0.000 0.768 41 P CB -0.100 31.596 31.700 -0.007 0.000 0.848 42 P HA -0.075 nan 4.420 nan 0.000 0.267 42 P C 0.345 177.621 177.300 -0.039 0.000 1.201 42 P CA 0.768 63.799 63.100 -0.114 0.000 0.775 42 P CB -0.218 31.441 31.700 -0.069 0.000 0.854 43 H N -2.469 116.554 119.070 -0.078 0.000 3.080 43 H HA -0.141 4.415 4.556 0.000 0.000 0.254 43 H C 0.688 175.946 175.328 -0.116 0.000 1.179 43 H CA 1.269 57.265 56.048 -0.087 0.000 1.144 43 H CB -2.325 27.407 29.762 -0.050 0.000 1.261 43 H HN 0.570 nan 8.280 nan 0.000 0.333 44 T N -3.572 110.939 114.554 -0.073 0.000 2.849 44 T HA 0.627 4.977 4.350 0.000 0.000 0.272 44 T C 1.509 176.077 174.700 -0.220 0.000 1.046 44 T CA -0.019 62.020 62.100 -0.103 0.000 0.983 44 T CB 1.536 70.358 68.868 -0.076 0.000 1.721 44 T HN -0.061 nan 8.240 nan 0.000 0.594 45 V N -0.984 118.817 119.914 -0.188 0.000 3.103 45 V HA 0.252 4.372 4.120 0.000 0.000 0.229 45 V C 1.165 177.165 176.094 -0.156 0.000 1.304 45 V CA 0.388 62.543 62.300 -0.242 0.000 1.298 45 V CB 0.139 31.862 31.823 -0.167 0.000 1.093 45 V HN 1.420 nan 8.190 nan 0.000 0.489 46 C N 2.681 121.924 119.300 -0.095 0.000 0.294 46 C HA -0.091 4.369 4.460 0.000 0.000 0.042 46 C C -2.052 172.913 174.990 -0.041 0.000 0.204 46 C CA -1.238 57.744 59.018 -0.060 0.000 0.873 46 C CB -1.503 26.201 27.740 -0.060 0.000 3.171 46 C HN 0.525 nan 8.230 nan 0.000 1.095 47 P HA 0.238 nan 4.420 nan 0.000 0.272 47 P C 0.156 177.450 177.300 -0.009 0.000 1.254 47 P CA 1.094 64.186 63.100 -0.014 0.000 0.795 47 P CB 0.199 31.892 31.700 -0.011 0.000 1.022 48 E N -1.301 118.897 120.200 -0.003 0.000 2.246 48 E HA -0.240 4.110 4.350 0.000 0.000 0.173 48 E C -0.194 176.407 176.600 0.002 0.000 1.532 48 E CA 0.834 57.235 56.400 0.001 0.000 0.672 48 E CB -1.540 28.160 29.700 -0.001 0.000 1.078 48 E HN 0.571 nan 8.360 nan 0.000 0.338 49 C N -0.351 118.953 119.300 0.007 0.000 5.970 49 C HA 0.374 4.834 4.460 0.000 0.000 0.289 49 C C 1.578 176.586 174.990 0.030 0.000 0.802 49 C CA 0.632 59.660 59.018 0.015 0.000 2.338 49 C CB -0.654 27.089 27.740 0.005 0.000 1.815 49 C HN 1.525 nan 8.230 nan 0.000 0.367 50 G N 0.710 109.525 108.800 0.026 0.000 2.581 50 G HA2 -0.140 3.820 3.960 0.000 0.000 0.291 50 G HA3 -0.140 3.820 3.960 0.000 0.000 0.291 50 G C -0.735 174.238 174.900 0.122 0.000 1.277 50 G CA 0.980 46.110 45.100 0.048 0.000 0.959 50 G HN 1.578 nan 8.290 nan 0.000 0.554 51 Y N -1.378 118.859 120.300 -0.105 0.000 2.662 51 Y HA 0.515 5.066 4.550 0.000 0.000 0.334 51 Y C -0.204 175.623 175.900 -0.122 0.000 1.185 51 Y CA -0.859 57.113 58.100 -0.214 0.000 1.074 51 Y CB 0.519 38.816 38.460 -0.273 0.000 1.330 51 Y HN 1.177 nan 8.280 nan 0.000 0.458 52 Y N 2.184 122.114 120.300 -0.617 0.000 2.354 52 Y HA 0.815 5.365 4.550 0.000 0.000 0.322 52 Y C 0.437 176.107 175.900 -0.383 0.000 1.253 52 Y CA -1.276 56.558 58.100 -0.444 0.000 1.272 52 Y CB -0.116 38.078 38.460 -0.442 0.000 1.255 52 Y HN 1.194 nan 8.280 nan 0.000 0.500 53 A N 0.000 122.903 122.820 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 52.107 52.037 0.116 0.000 0.836 53 A CB 0.000 19.075 19.000 0.124 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486