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 1pfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 V N -0.962 118.953 119.914 0.001 0.000 3.151 2 V HA 0.105 4.225 4.120 0.001 0.000 0.241 2 V C 0.367 176.462 176.094 0.001 0.000 1.173 2 V CA 0.448 62.749 62.300 0.001 0.000 1.154 2 V CB 0.758 32.582 31.823 0.001 0.000 0.898 2 V HN -0.501 7.690 8.190 0.001 0.000 0.473 3 I N 0.658 121.228 120.570 0.001 0.000 2.209 3 I HA -0.291 3.880 4.170 0.001 0.000 0.220 3 I C 1.902 178.019 176.117 0.001 0.000 1.056 3 I CA 3.092 64.392 61.300 0.001 0.000 1.354 3 I CB -1.259 36.741 38.000 0.001 0.000 1.145 3 I HN -0.329 7.881 8.210 0.001 0.000 0.396 4 D N -2.008 118.392 120.400 0.001 0.000 2.264 4 D HA -0.215 4.425 4.640 0.001 0.000 0.208 4 D C 1.800 178.100 176.300 0.001 0.000 0.966 4 D CA 3.125 57.125 54.000 0.001 0.000 0.864 4 D CB -0.679 40.121 40.800 0.001 0.000 0.933 4 D HN 0.252 8.622 8.370 0.001 0.000 0.499 5 T N 0.362 114.916 114.554 0.001 0.000 2.788 5 T HA -0.264 4.087 4.350 0.001 0.000 0.268 5 T C 1.616 176.317 174.700 0.001 0.000 1.044 5 T CA 4.548 66.648 62.100 0.001 0.000 1.139 5 T CB -0.320 68.549 68.868 0.001 0.000 0.867 5 T HN 0.068 8.268 8.240 0.001 0.041 0.454 6 S N 2.538 118.238 115.700 0.001 0.000 2.383 6 S HA -0.244 4.227 4.470 0.001 0.000 0.227 6 S C 1.580 176.181 174.600 0.001 0.000 1.026 6 S CA 3.594 61.795 58.200 0.001 0.000 0.981 6 S CB -0.606 62.594 63.200 0.001 0.000 0.818 6 S HN -0.531 7.583 8.310 0.001 0.197 0.472 7 A N 2.714 125.535 122.820 0.001 0.000 1.930 7 A HA -0.154 4.166 4.320 0.001 0.000 0.217 7 A C 2.078 179.663 177.584 0.001 0.000 1.175 7 A CA 2.692 54.730 52.037 0.001 0.000 0.627 7 A CB -0.660 18.340 19.000 0.001 0.000 0.815 7 A HN -0.607 7.469 8.150 0.001 0.074 0.443 8 V N -0.787 119.128 119.914 0.001 0.000 2.358 8 V HA -0.484 3.637 4.120 0.001 0.000 0.246 8 V C 1.275 177.370 176.094 0.001 0.000 1.047 8 V CA 3.832 66.133 62.300 0.001 0.000 1.035 8 V CB -0.364 31.460 31.823 0.001 0.000 0.658 8 V HN 0.133 8.145 8.190 0.001 0.179 0.452 9 E N -0.503 119.698 120.200 0.001 0.000 2.072 9 E HA -0.367 3.984 4.350 0.002 0.000 0.191 9 E C 2.237 178.839 176.600 0.002 0.000 0.985 9 E CA 3.455 59.856 56.400 0.002 0.000 0.801 9 E CB -0.261 29.440 29.700 0.002 0.000 0.750 9 E HN 0.001 8.362 8.360 0.001 0.000 0.452 10 S N 0.130 115.831 115.700 0.002 0.000 2.382 10 S HA -0.279 4.192 4.470 0.002 0.000 0.228 10 S C 1.981 176.582 174.600 0.002 0.000 1.027 10 S CA 3.662 61.863 58.200 0.002 0.000 0.991 10 S CB -0.420 62.781 63.200 0.001 0.000 0.823 10 S HN 0.106 8.239 8.310 0.001 0.178 0.469 11 A N 1.917 124.737 122.820 0.002 0.000 1.902 11 A HA -0.213 4.108 4.320 0.001 0.000 0.217 11 A C 1.950 179.535 177.584 0.002 0.000 1.181 11 A CA 2.771 54.809 52.037 0.001 0.000 0.623 11 A CB -0.675 18.326 19.000 0.001 0.000 0.818 11 A HN 0.122 8.094 8.150 0.001 0.179 0.443 12 I N -3.747 116.825 120.570 0.002 0.000 2.252 12 I HA -0.440 3.731 4.170 0.003 0.000 0.245 12 I C 1.447 177.566 176.117 0.003 0.000 1.102 12 I CA 3.752 65.054 61.300 0.003 0.000 1.385 12 I CB -0.161 37.841 38.000 0.003 0.000 1.064 12 I HN 0.207 8.240 8.210 0.002 0.178 0.414 13 T N 2.437 116.993 114.554 0.003 0.000 2.746 13 T HA -0.372 3.980 4.350 0.004 0.000 0.267 13 T C 1.531 176.233 174.700 0.003 0.000 1.039 13 T CA 5.375 67.477 62.100 0.003 0.000 1.142 13 T CB -0.566 68.304 68.868 0.003 0.000 0.866 13 T HN 0.040 8.207 8.240 0.002 0.075 0.444 14 D N -0.045 120.357 120.400 0.003 0.000 2.117 14 D HA -0.112 4.529 4.640 0.002 0.000 0.197 14 D C 2.361 178.662 176.300 0.002 0.000 0.987 14 D CA 2.959 56.961 54.000 0.002 0.000 0.829 14 D CB -0.176 40.624 40.800 0.002 0.000 0.961 14 D HN -0.305 8.067 8.370 0.002 0.000 0.460 15 G N -1.634 107.168 108.800 0.003 0.000 2.408 15 G HA2 -0.189 3.846 3.960 0.002 0.000 0.215 15 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 15 G C 1.174 176.076 174.900 0.004 0.000 1.156 15 G CA 1.124 46.226 45.100 0.003 0.000 0.793 15 G HN 0.037 8.149 8.290 0.002 0.180 0.535 16 Q N 2.370 122.173 119.800 0.004 0.000 2.472 16 Q HA -0.109 4.235 4.340 0.006 0.000 0.208 16 Q C 1.800 177.804 176.000 0.007 0.000 0.958 16 Q CA 1.288 57.095 55.803 0.006 0.000 0.932 16 Q CB -0.080 28.662 28.738 0.005 0.000 1.007 16 Q HN 0.639 8.789 8.270 0.004 0.122 0.508 17 G N -1.341 107.462 108.800 0.006 0.000 2.471 17 G HA2 -0.237 3.727 3.960 0.007 0.000 0.219 17 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 17 G C 0.390 175.294 174.900 0.007 0.000 1.125 17 G CA 1.214 46.317 45.100 0.006 0.000 0.775 17 G HN -0.336 7.833 8.290 0.004 0.123 0.548 18 D N 1.455 121.859 120.400 0.007 0.000 2.144 18 D HA -0.337 4.306 4.640 0.005 0.000 0.200 18 D C 1.867 178.174 176.300 0.012 0.000 0.978 18 D CA 2.990 56.994 54.000 0.007 0.000 0.833 18 D CB -0.375 40.428 40.800 0.005 0.000 0.961 18 D HN -0.315 7.912 8.370 0.006 0.146 0.470 19 M N 0.106 119.714 119.600 0.013 0.000 2.132 19 M HA -0.274 4.218 4.480 0.021 0.000 0.263 19 M C 1.466 177.779 176.300 0.021 0.000 1.065 19 M CA 3.348 58.659 55.300 0.018 0.000 1.122 19 M CB -0.061 32.548 32.600 0.015 0.000 1.365 19 M HN -0.790 7.417 8.290 0.011 0.090 0.411 20 K N -0.775 119.635 120.400 0.017 0.000 2.057 20 K HA -0.327 4.004 4.320 0.019 0.000 0.207 20 K C 2.586 179.200 176.600 0.022 0.000 1.049 20 K CA 2.874 59.172 56.287 0.018 0.000 0.931 20 K CB -0.460 32.048 32.500 0.013 0.000 0.714 20 K HN -0.662 7.521 8.250 0.013 0.075 0.440 21 A N -0.720 122.111 122.820 0.018 0.000 1.898 21 A HA -0.184 4.147 4.320 0.018 0.000 0.216 21 A C 2.272 179.872 177.584 0.028 0.000 1.181 21 A CA 2.753 54.800 52.037 0.018 0.000 0.620 21 A CB -0.541 18.464 19.000 0.008 0.000 0.819 21 A HN -0.110 8.049 8.150 0.014 0.000 0.442 22 I N -2.977 117.613 120.570 0.033 0.000 2.226 22 I HA -0.253 3.944 4.170 0.045 0.000 0.245 22 I C 2.121 178.295 176.117 0.095 0.000 1.100 22 I CA 0.476 61.809 61.300 0.055 0.000 1.374 22 I CB -1.227 36.803 38.000 0.049 0.000 1.057 22 I HN 0.059 8.106 8.210 0.026 0.179 0.413 23 G N -0.109 108.731 108.800 0.066 0.000 2.498 23 G HA2 -0.278 3.721 3.960 0.064 0.000 0.219 23 G HA3 -0.278 3.707 3.960 0.042 0.000 0.219 23 G C 0.946 175.892 174.900 0.076 0.000 1.119 23 G CA 1.863 47.000 45.100 0.062 0.000 0.766 23 G HN 0.457 8.596 8.290 0.046 0.178 0.552 24 G N 0.410 109.257 108.800 0.077 0.000 2.479 24 G HA2 -0.247 3.748 3.960 0.059 0.000 0.220 24 G HA3 -0.247 3.803 3.960 0.060 -0.054 0.220 24 G C 0.366 175.348 174.900 0.136 0.000 1.115 24 G CA 1.274 46.420 45.100 0.078 0.000 0.757 24 G HN -0.664 7.483 8.290 0.064 0.181 0.560 25 Y N 3.290 123.591 120.300 0.003 0.000 2.242 25 Y HA -0.264 4.288 4.550 0.003 0.000 0.291 25 Y C 0.928 176.830 175.900 0.003 0.000 1.137 25 Y CA 1.028 59.130 58.100 0.003 0.000 1.181 25 Y CB -0.019 38.443 38.460 0.003 0.000 0.989 25 Y HN -0.007 8.226 8.280 0.219 0.178 0.527 26 I N -3.865 116.732 120.570 0.044 0.000 2.226 26 I HA -0.383 3.683 4.170 -0.172 0.000 0.245 26 I C 1.421 177.529 176.117 -0.015 0.000 1.100 26 I CA 2.952 64.216 61.300 -0.060 0.000 1.374 26 I CB -0.055 37.919 38.000 -0.044 0.000 1.057 26 I HN -0.700 7.468 8.210 0.100 0.102 0.413 27 V N -0.027 119.905 119.914 0.031 0.000 2.427 27 V HA -0.401 3.728 4.120 0.014 0.000 0.248 27 V C 2.116 178.233 176.094 0.039 0.000 1.051 27 V CA 4.199 66.516 62.300 0.029 0.000 1.048 27 V CB -0.303 31.540 31.823 0.033 0.000 0.666 27 V HN -0.731 7.416 8.190 0.051 0.074 0.456 28 G N -3.785 105.062 108.800 0.079 0.000 2.848 28 G HA2 -0.141 3.857 3.960 0.063 0.000 0.208 28 G HA3 -0.141 3.894 3.960 0.126 0.000 0.208 28 G C -0.067 174.884 174.900 0.084 0.000 1.152 28 G CA 0.956 46.111 45.100 0.091 0.000 0.789 28 G HN 0.102 8.279 8.290 0.108 0.179 0.531 29 A N 2.240 125.080 122.820 0.034 0.000 1.902 29 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 29 A C 1.702 179.286 177.584 0.000 0.000 1.181 29 A CA 2.709 54.736 52.037 -0.018 0.000 0.623 29 A CB -0.671 18.269 19.000 -0.100 0.000 0.818 29 A HN -0.517 7.504 8.150 0.024 0.144 0.443 30 L N -2.806 118.420 121.223 0.005 0.000 2.046 30 L HA -0.363 3.980 4.340 0.005 0.000 0.208 30 L C 2.118 178.999 176.870 0.018 0.000 1.077 30 L CA 2.557 57.403 54.840 0.009 0.000 0.747 30 L CB -0.414 41.650 42.059 0.007 0.000 0.896 30 L HN -0.688 7.545 8.230 0.005 0.000 0.432 31 V N -0.993 118.937 119.914 0.026 0.000 2.427 31 V HA -0.455 3.678 4.120 0.022 0.000 0.248 31 V C 1.802 177.915 176.094 0.032 0.000 1.051 31 V CA 4.149 66.465 62.300 0.028 0.000 1.048 31 V CB -0.672 31.169 31.823 0.031 0.000 0.666 31 V HN -0.705 7.428 8.190 0.029 0.074 0.456 32 I N -0.902 119.694 120.570 0.044 0.000 2.226 32 I HA -0.519 3.680 4.170 0.047 0.000 0.245 32 I C 1.853 177.994 176.117 0.040 0.000 1.100 32 I CA 3.767 65.097 61.300 0.049 0.000 1.374 32 I CB -0.464 37.580 38.000 0.073 0.000 1.057 32 I HN -0.031 8.030 8.210 0.048 0.178 0.413 33 L N -0.224 121.018 121.223 0.032 0.000 2.093 33 L HA -0.253 4.109 4.340 0.038 0.000 0.208 33 L C 1.537 178.433 176.870 0.043 0.000 1.085 33 L CA 3.384 58.244 54.840 0.034 0.000 0.755 33 L CB -0.996 41.076 42.059 0.021 0.000 0.904 33 L HN -0.008 8.165 8.230 0.026 0.073 0.435 34 A N -0.898 121.942 122.820 0.032 0.000 1.898 34 A HA -0.255 4.085 4.320 0.035 0.000 0.216 34 A C 2.009 179.606 177.584 0.022 0.000 1.181 34 A CA 3.213 55.267 52.037 0.027 0.000 0.620 34 A CB -0.873 18.138 19.000 0.018 0.000 0.819 34 A HN 0.333 8.320 8.150 0.027 0.179 0.442 35 V N -2.411 117.517 119.914 0.023 0.000 2.343 35 V HA -0.396 3.726 4.120 0.003 0.000 0.247 35 V C 1.664 177.773 176.094 0.024 0.000 1.051 35 V CA 2.556 64.865 62.300 0.016 0.000 1.036 35 V CB -1.583 30.252 31.823 0.021 0.000 0.654 35 V HN 0.052 8.079 8.190 0.027 0.179 0.451 36 A N 0.086 122.934 122.820 0.048 0.000 1.933 36 A HA -0.217 4.141 4.320 0.063 0.000 0.218 36 A C 2.181 179.839 177.584 0.122 0.000 1.175 36 A CA 3.445 55.526 52.037 0.073 0.000 0.628 36 A CB -0.878 18.164 19.000 0.071 0.000 0.814 36 A HN 0.414 8.412 8.150 0.046 0.179 0.444 37 G N -1.463 107.417 108.800 0.134 0.000 2.408 37 G HA2 -0.275 4.061 3.960 0.627 0.000 0.217 37 G HA3 -0.275 3.803 3.960 0.196 0.000 0.217 37 G C 1.383 176.223 174.900 -0.100 0.000 1.150 37 G CA 1.892 47.133 45.100 0.234 0.000 0.776 37 G HN 0.128 8.294 8.290 0.090 0.178 0.542 38 L N 1.992 123.157 121.223 -0.097 0.000 2.093 38 L HA -0.154 4.039 4.340 -0.244 0.000 0.208 38 L C 2.722 179.486 176.870 -0.178 0.000 1.085 38 L CA 2.999 57.741 54.840 -0.164 0.000 0.755 38 L CB -0.772 41.239 42.059 -0.080 0.000 0.904 38 L HN 0.020 8.236 8.230 -0.023 0.000 0.435 39 I N -1.647 118.881 120.570 -0.070 0.000 2.252 39 I HA -0.404 3.741 4.170 -0.043 0.000 0.245 39 I C 2.097 178.204 176.117 -0.016 0.000 1.102 39 I CA 1.004 62.286 61.300 -0.029 0.000 1.385 39 I CB -1.901 36.110 38.000 0.018 0.000 1.064 39 I HN 0.328 8.344 8.210 -0.026 0.179 0.414 40 Y N 0.596 120.899 120.300 0.004 0.000 2.181 40 Y HA -0.398 4.154 4.550 0.003 0.000 0.288 40 Y C 1.651 177.552 175.900 0.002 0.000 1.146 40 Y CA 2.500 60.602 58.100 0.003 0.000 1.164 40 Y CB -1.007 37.454 38.460 0.003 0.000 0.982 40 Y HN 0.166 8.324 8.280 0.095 0.179 0.515 41 S N 1.718 116.673 115.700 -1.242 0.000 2.368 41 S HA -0.409 3.581 4.470 -0.799 0.000 0.225 41 S C 2.243 176.675 174.600 -0.280 0.000 1.030 41 S CA 3.274 60.933 58.200 -0.901 0.000 0.999 41 S CB -0.350 62.358 63.200 -0.820 0.000 0.844 41 S HN 0.246 7.652 8.310 -1.208 0.179 0.459 42 M N 1.553 121.036 119.600 -0.195 0.000 2.117 42 M HA -0.175 4.255 4.480 -0.083 0.000 0.262 42 M C 1.884 178.163 176.300 -0.034 0.000 1.065 42 M CA 3.219 58.466 55.300 -0.088 0.000 1.114 42 M CB -0.288 32.272 32.600 -0.068 0.000 1.361 42 M HN 0.016 7.980 8.290 -0.247 0.178 0.408 43 L N -0.141 121.082 121.223 -0.001 0.000 2.093 43 L HA -0.241 4.112 4.340 0.023 0.000 0.208 43 L C 1.748 178.649 176.870 0.052 0.000 1.085 43 L CA 2.907 57.769 54.840 0.038 0.000 0.755 43 L CB -0.530 41.569 42.059 0.068 0.000 0.904 43 L HN 0.051 8.199 8.230 -0.013 0.074 0.435 44 R N -1.269 119.285 120.500 0.091 0.000 2.092 44 R HA -0.291 4.105 4.340 0.092 0.000 0.231 44 R C 1.872 178.202 176.300 0.050 0.000 1.119 44 R CA 2.349 58.510 56.100 0.101 0.000 0.970 44 R CB 0.057 30.474 30.300 0.196 0.000 0.864 44 R HN -0.057 8.275 8.270 0.104 0.000 0.440 45 K N -1.702 118.708 120.400 0.017 0.000 2.057 45 K HA -0.150 4.177 4.320 0.011 0.000 0.206 45 K C 0.662 177.266 176.600 0.006 0.000 1.050 45 K CA 0.601 56.890 56.287 0.004 0.000 0.935 45 K CB 0.074 32.563 32.500 -0.019 0.000 0.715 45 K HN -0.188 7.882 8.250 -0.002 0.178 0.439 46 A N 0.000 122.824 122.820 0.006 0.000 2.254 46 A HA 0.000 4.322 4.320 0.003 0.000 0.244 46 A CA 0.000 52.041 52.037 0.007 0.000 0.836 46 A CB 0.000 19.004 19.000 0.006 0.000 0.831 46 A HN 0.000 7.974 8.150 0.005 0.179 0.486