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 3hjy_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRIRKcPKCG RYTLKEVcPV CGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.736 175.800 -0.107 0.000 0.967 3 F CA 0.000 57.775 58.000 -0.375 0.000 1.383 3 F CB 0.000 38.490 39.000 -0.850 0.000 1.145 4 R N 1.376 122.007 120.500 0.219 0.000 2.167 4 R HA 0.329 4.669 4.340 -0.000 0.000 0.201 4 R C 0.347 176.787 176.300 0.234 0.000 1.024 4 R CA -0.075 56.133 56.100 0.180 0.000 1.053 4 R CB 0.533 30.905 30.300 0.121 0.000 0.987 4 R HN 0.414 nan 8.270 nan 0.000 0.493 5 I N 3.047 123.822 120.570 0.342 0.000 2.845 5 I HA -0.136 4.034 4.170 -0.000 0.000 0.296 5 I C 0.385 176.651 176.117 0.248 0.000 1.216 5 I CA 0.838 62.304 61.300 0.276 0.000 1.438 5 I CB 0.168 38.308 38.000 0.233 0.000 1.342 5 I HN 0.047 nan 8.210 nan 0.000 0.577 6 R N 5.815 126.417 120.500 0.170 0.000 2.854 6 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 6 R C -0.881 175.397 176.300 -0.036 0.000 0.994 6 R CA -1.173 54.976 56.100 0.083 0.000 0.945 6 R CB 1.676 32.013 30.300 0.061 0.000 1.194 6 R HN 0.487 nan 8.270 nan 0.000 0.476 7 K N 0.387 120.699 120.400 -0.146 0.000 2.306 7 K HA 0.546 4.866 4.320 -0.000 0.000 0.236 7 K C -0.516 175.976 176.600 -0.181 0.000 1.013 7 K CA -0.740 55.351 56.287 -0.327 0.000 0.857 7 K CB 1.829 34.059 32.500 -0.450 0.000 1.214 7 K HN 0.836 nan 8.250 nan 0.000 0.449 8 c N -0.082 118.406 118.600 -0.187 0.000 3.328 8 c HA 0.351 4.921 4.570 -0.000 0.000 0.230 8 c C -1.386 172.634 174.090 -0.115 0.000 1.232 8 c CA -1.884 54.378 56.329 -0.111 0.000 1.431 8 c CB 0.030 42.498 42.510 -0.070 0.000 1.818 8 c HN 0.602 nan 8.230 nan 0.000 0.484 9 P HA -0.162 nan 4.420 nan 0.000 0.218 9 P C 1.536 178.789 177.300 -0.078 0.000 1.148 9 P CA 1.704 64.732 63.100 -0.121 0.000 0.822 9 P CB 0.312 31.954 31.700 -0.096 0.000 0.784 10 K N -0.011 120.355 120.400 -0.057 0.000 2.020 10 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 10 K C 2.160 178.738 176.600 -0.037 0.000 1.050 10 K CA 2.155 58.419 56.287 -0.039 0.000 0.929 10 K CB -0.657 31.825 32.500 -0.029 0.000 0.714 10 K HN 0.336 nan 8.250 nan 0.000 0.443 11 C N -0.910 118.365 119.300 -0.041 0.000 2.791 11 C HA 0.436 4.896 4.460 -0.000 0.000 0.270 11 C C 1.054 176.020 174.990 -0.040 0.000 1.257 11 C CA -0.546 58.452 59.018 -0.033 0.000 1.699 11 C CB -0.967 26.757 27.740 -0.026 0.000 1.904 11 C HN 0.529 nan 8.230 nan 0.000 0.603 12 G N 1.843 110.602 108.800 -0.068 0.000 2.363 12 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.286 12 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.286 12 G C -0.368 174.489 174.900 -0.072 0.000 0.975 12 G CA 0.024 45.070 45.100 -0.090 0.000 1.309 12 G HN 0.840 nan 8.290 nan 0.000 0.491 13 R N -0.170 120.258 120.500 -0.119 0.000 2.533 13 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 13 R C -0.778 175.462 176.300 -0.100 0.000 1.039 13 R CA -0.907 55.169 56.100 -0.040 0.000 0.909 13 R CB 1.492 31.786 30.300 -0.009 0.000 1.195 13 R HN 0.261 nan 8.270 nan 0.000 0.438 14 Y N 0.757 121.046 120.300 -0.018 0.000 2.316 14 Y HA 0.535 5.085 4.550 -0.000 0.000 0.324 14 Y C 1.056 176.953 175.900 -0.005 0.000 1.267 14 Y CA 0.267 58.357 58.100 -0.018 0.000 1.311 14 Y CB 1.946 40.387 38.460 -0.031 0.000 1.267 14 Y HN 0.611 nan 8.280 nan 0.000 0.516 15 T N 0.305 114.957 114.554 0.163 0.000 2.983 15 T HA 0.233 4.582 4.350 -0.000 0.000 0.357 15 T C -0.874 173.881 174.700 0.091 0.000 1.830 15 T CA -0.782 61.376 62.100 0.097 0.000 1.080 15 T CB -0.014 68.886 68.868 0.054 0.000 1.675 15 T HN 0.378 nan 8.240 nan 0.000 0.497 16 L N 1.567 122.835 121.223 0.075 0.000 2.592 16 L HA 0.469 4.809 4.340 -0.000 0.000 0.227 16 L C 1.211 178.113 176.870 0.053 0.000 1.127 16 L CA 0.141 55.025 54.840 0.073 0.000 0.884 16 L CB -0.688 41.412 42.059 0.068 0.000 1.065 16 L HN 0.471 nan 8.230 nan 0.000 0.457 17 K N 0.132 120.557 120.400 0.041 0.000 2.362 17 K HA 0.228 4.548 4.320 -0.000 0.000 0.245 17 K C 0.816 177.430 176.600 0.023 0.000 1.040 17 K CA -0.592 55.712 56.287 0.028 0.000 0.961 17 K CB 0.712 33.225 32.500 0.022 0.000 1.252 17 K HN -0.146 nan 8.250 nan 0.000 0.503 18 E N -0.055 120.155 120.200 0.016 0.000 2.415 18 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 18 E C 0.140 176.742 176.600 0.004 0.000 1.007 18 E CA 0.422 56.828 56.400 0.011 0.000 0.890 18 E CB 0.567 30.272 29.700 0.009 0.000 0.891 18 E HN 0.376 nan 8.360 nan 0.000 0.496 19 V N -1.462 118.454 119.914 0.003 0.000 3.078 19 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 19 V C -0.453 175.640 176.094 -0.001 0.000 1.138 19 V CA -1.271 61.028 62.300 -0.001 0.000 1.007 19 V CB 1.915 33.737 31.823 -0.001 0.000 1.045 19 V HN -0.077 nan 8.190 nan 0.000 0.432 20 c N 3.599 122.195 118.600 -0.006 0.000 2.258 20 c HA 0.505 5.075 4.570 -0.000 0.000 0.321 20 c C -1.208 172.879 174.090 -0.004 0.000 1.168 20 c CA -0.733 55.593 56.329 -0.006 0.000 1.531 20 c CB 0.492 42.994 42.510 -0.014 0.000 2.095 20 c HN 0.815 nan 8.230 nan 0.000 0.449 21 P HA -0.103 nan 4.420 nan 0.000 0.217 21 P C 1.724 179.024 177.300 -0.001 0.000 1.151 21 P CA 1.228 64.328 63.100 0.000 0.000 0.828 21 P CB -0.133 31.569 31.700 0.002 0.000 0.788 22 V N -1.232 118.682 119.914 0.000 0.000 2.571 22 V HA -0.303 3.817 4.120 -0.000 0.000 0.264 22 V C 1.802 177.895 176.094 -0.003 0.000 1.121 22 V CA 2.029 64.329 62.300 -0.001 0.000 1.127 22 V CB -2.508 29.315 31.823 0.000 0.000 0.695 22 V HN 0.483 nan 8.190 nan 0.000 0.477 23 C N -2.546 116.751 119.300 -0.005 0.000 4.183 23 C HA 0.665 5.125 4.460 -0.000 0.000 0.332 23 C C 1.406 176.392 174.990 -0.007 0.000 2.007 23 C CA -0.255 58.758 59.018 -0.007 0.000 1.657 23 C CB -0.349 27.385 27.740 -0.010 0.000 3.022 23 C HN 1.777 nan 8.230 nan 0.000 0.579 24 G N 1.804 110.601 108.800 -0.006 0.000 2.372 24 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.297 24 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.297 24 G C -0.401 174.494 174.900 -0.008 0.000 1.005 24 G CA 1.027 46.124 45.100 -0.006 0.000 1.173 24 G HN 0.974 nan 8.290 nan 0.000 0.511 25 E N 0.063 120.256 120.200 -0.011 0.000 2.234 25 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 25 E C 0.436 177.027 176.600 -0.015 0.000 0.877 25 E CA -0.920 55.471 56.400 -0.014 0.000 0.758 25 E CB 1.056 30.744 29.700 -0.021 0.000 1.170 25 E HN 0.384 nan 8.360 nan 0.000 0.415 26 K N 1.237 121.629 120.400 -0.013 0.000 2.258 26 K HA 0.145 4.465 4.320 -0.000 0.000 0.264 26 K C 0.175 176.765 176.600 -0.017 0.000 1.007 26 K CA -0.019 56.262 56.287 -0.011 0.000 0.941 26 K CB 0.581 33.077 32.500 -0.008 0.000 0.966 26 K HN 0.495 nan 8.250 nan 0.000 0.480 27 T N -0.410 114.136 114.554 -0.013 0.000 2.875 27 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 27 T C -0.298 174.396 174.700 -0.011 0.000 0.995 27 T CA -1.019 61.069 62.100 -0.020 0.000 1.060 27 T CB 0.956 69.817 68.868 -0.011 0.000 0.967 27 T HN 0.351 nan 8.240 nan 0.000 0.476 28 K N 1.588 121.976 120.400 -0.020 0.000 2.123 28 K HA 0.617 4.937 4.320 -0.000 0.000 0.248 28 K C -0.331 176.277 176.600 0.014 0.000 0.969 28 K CA -1.086 55.198 56.287 -0.004 0.000 0.882 28 K CB 1.959 34.450 32.500 -0.015 0.000 1.080 28 K HN 0.461 nan 8.250 nan 0.000 0.441 29 V N 1.970 121.914 119.914 0.051 0.000 2.740 29 V HA 0.027 4.147 4.120 -0.000 0.000 0.303 29 V C 1.107 177.267 176.094 0.110 0.000 1.054 29 V CA 0.649 63.018 62.300 0.116 0.000 1.106 29 V CB 0.936 32.852 31.823 0.156 0.000 0.957 29 V HN 0.986 nan 8.190 nan 0.000 0.486 30 A N 5.313 128.220 122.820 0.145 0.000 1.872 30 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 30 A C 1.189 178.757 177.584 -0.028 0.000 1.187 30 A CA 0.880 52.918 52.037 0.002 0.000 0.614 30 A CB -0.493 18.466 19.000 -0.069 0.000 0.826 30 A HN 0.940 nan 8.150 nan 0.000 0.442 31 H N 1.167 120.239 119.070 0.002 0.000 3.118 31 H HA 0.261 4.817 4.556 -0.000 0.000 0.266 31 H C -2.210 173.112 175.328 -0.010 0.000 1.465 31 H CA -1.854 54.139 56.048 -0.091 0.000 1.460 31 H CB -0.829 28.701 29.762 -0.386 0.000 1.661 31 H HN 0.283 nan 8.280 nan 0.000 0.516 32 P HA -0.050 nan 4.420 nan 0.000 0.266 32 P C -1.901 175.448 177.300 0.081 0.000 1.186 32 P CA -0.703 62.433 63.100 0.060 0.000 0.767 32 P CB 0.077 31.791 31.700 0.023 0.000 0.820 33 P HA 0.008 nan 4.420 nan 0.000 0.261 33 P C -0.018 177.357 177.300 0.125 0.000 1.173 33 P CA 0.394 63.548 63.100 0.090 0.000 0.760 33 P CB 0.616 32.354 31.700 0.063 0.000 0.783 34 R N 1.595 122.183 120.500 0.147 0.000 2.811 34 R HA 0.325 4.665 4.340 -0.000 0.000 0.265 34 R C -0.005 176.452 176.300 0.261 0.000 1.026 34 R CA 0.270 56.477 56.100 0.179 0.000 1.142 34 R CB 0.084 30.474 30.300 0.151 0.000 1.027 34 R HN 0.453 nan 8.270 nan 0.000 0.465 35 F N -0.067 119.920 119.950 0.062 0.000 2.581 35 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 35 F C -0.939 174.895 175.800 0.056 0.000 1.113 35 F CA -0.551 57.484 58.000 0.059 0.000 0.935 35 F CB 2.154 41.185 39.000 0.052 0.000 1.232 35 F HN 0.376 nan 8.300 nan 0.000 0.445 36 S N 6.143 121.517 115.700 -0.543 0.000 2.532 36 S HA 0.531 5.001 4.470 -0.000 0.000 0.299 36 S C -2.305 171.781 174.600 -0.857 0.000 1.105 36 S CA -1.638 56.250 58.200 -0.521 0.000 1.018 36 S CB 1.892 64.963 63.200 -0.215 0.000 1.021 36 S HN 0.438 nan 8.310 nan 0.000 0.483 37 P HA -0.107 nan 4.420 nan 0.000 0.221 37 P C 1.177 178.327 177.300 -0.250 0.000 1.145 37 P CA 0.874 63.717 63.100 -0.429 0.000 0.795 37 P CB 0.166 31.759 31.700 -0.179 0.000 0.775 38 E N 0.023 120.099 120.200 -0.207 0.000 2.035 38 E HA -0.233 4.117 4.350 -0.000 0.000 0.204 38 E C 0.621 177.169 176.600 -0.087 0.000 1.025 38 E CA 1.526 57.857 56.400 -0.115 0.000 0.835 38 E CB -1.263 28.381 29.700 -0.093 0.000 0.764 38 E HN 0.246 nan 8.360 nan 0.000 0.457 39 D N 0.466 120.799 120.400 -0.112 0.000 2.927 39 D HA -0.103 4.537 4.640 -0.000 0.000 0.236 39 D C -2.486 173.857 176.300 0.073 0.000 1.163 39 D CA 0.121 54.142 54.000 0.034 0.000 0.801 39 D CB -0.156 40.737 40.800 0.156 0.000 0.975 39 D HN 0.028 nan 8.370 nan 0.000 0.413 40 P HA 0.234 nan 4.420 nan 0.000 0.277 40 P C 0.376 177.732 177.300 0.094 0.000 1.276 40 P CA -0.262 62.810 63.100 -0.048 0.000 0.788 40 P CB 0.108 31.684 31.700 -0.207 0.000 1.114 41 Y N -2.950 117.414 120.300 0.106 0.000 4.879 41 Y HA -0.308 4.242 4.550 -0.000 0.000 0.235 41 Y C 1.955 177.971 175.900 0.194 0.000 0.988 41 Y CA 0.810 59.028 58.100 0.196 0.000 1.960 41 Y CB -2.563 36.005 38.460 0.180 0.000 1.534 41 Y HN 0.502 nan 8.280 nan 0.000 0.550 42 G N 0.092 109.040 108.800 0.246 0.000 2.511 42 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 42 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 42 G C 1.259 176.278 174.900 0.198 0.000 1.218 42 G CA 1.592 46.817 45.100 0.208 0.000 0.788 42 G HN 0.470 nan 8.290 nan 0.000 0.560 43 E N -1.143 119.164 120.200 0.178 0.000 2.285 43 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 43 E C 1.993 178.744 176.600 0.253 0.000 0.997 43 E CA 0.162 56.665 56.400 0.172 0.000 0.845 43 E CB -0.273 29.502 29.700 0.126 0.000 0.782 43 E HN 0.447 nan 8.360 nan 0.000 0.491 44 Y N 1.000 121.374 120.300 0.123 0.000 2.200 44 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 44 Y C 2.240 178.249 175.900 0.182 0.000 1.137 44 Y CA 1.767 59.955 58.100 0.147 0.000 1.163 44 Y CB -0.146 38.417 38.460 0.172 0.000 0.988 44 Y HN -0.013 nan 8.280 nan 0.000 0.518 45 R N -0.173 120.467 120.500 0.232 0.000 2.073 45 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 45 R C 2.291 178.710 176.300 0.198 0.000 1.120 45 R CA 1.130 57.334 56.100 0.173 0.000 0.967 45 R CB -0.221 30.184 30.300 0.175 0.000 0.862 45 R HN 0.096 nan 8.270 nan 0.000 0.436 46 R N 0.461 121.061 120.500 0.167 0.000 2.103 46 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 46 R C 2.430 178.788 176.300 0.096 0.000 1.142 46 R CA 2.004 58.176 56.100 0.120 0.000 0.960 46 R CB -0.172 30.192 30.300 0.106 0.000 0.858 46 R HN 0.249 nan 8.270 nan 0.000 0.439 47 R N -0.937 119.634 120.500 0.118 0.000 2.092 47 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 47 R C 2.085 178.434 176.300 0.082 0.000 1.119 47 R CA 1.402 57.556 56.100 0.090 0.000 0.970 47 R CB -0.454 29.914 30.300 0.114 0.000 0.864 47 R HN 0.484 nan 8.270 nan 0.000 0.440 48 W N 2.366 123.630 121.300 -0.061 0.000 2.374 48 W HA -0.166 4.494 4.660 0.000 0.000 0.288 48 W C 1.014 177.507 176.519 -0.043 0.000 1.218 48 W CA 1.158 58.458 57.345 -0.075 0.000 1.245 48 W CB -0.016 29.373 29.460 -0.118 0.000 1.126 48 W HN 0.003 nan 8.180 nan 0.000 0.545 49 K N 0.410 120.713 120.400 -0.161 0.000 2.021 49 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 49 K C 2.209 178.672 176.600 -0.228 0.000 1.047 49 K CA 1.150 57.283 56.287 -0.257 0.000 0.943 49 K CB -0.378 32.092 32.500 -0.050 0.000 0.725 49 K HN -0.046 nan 8.250 nan 0.000 0.439 50 R N 0.968 121.398 120.500 -0.117 0.000 2.174 50 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 50 R C 2.190 178.406 176.300 -0.139 0.000 1.165 50 R CA 1.838 57.882 56.100 -0.094 0.000 0.984 50 R CB -0.167 30.109 30.300 -0.040 0.000 0.873 50 R HN 0.233 nan 8.270 nan 0.000 0.456 51 E N 0.309 120.382 120.200 -0.212 0.000 2.028 51 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 51 E C 1.628 178.053 176.600 -0.292 0.000 0.984 51 E CA 1.496 57.751 56.400 -0.242 0.000 0.800 51 E CB 0.078 29.607 29.700 -0.285 0.000 0.758 51 E HN 0.240 nan 8.360 nan 0.000 0.448 52 V N -0.773 118.885 119.914 -0.427 0.000 3.510 52 V HA 0.080 4.200 4.120 -0.000 0.000 0.270 52 V C 1.567 177.535 176.094 -0.210 0.000 1.201 52 V CA 0.870 62.958 62.300 -0.353 0.000 1.166 52 V CB -0.575 30.975 31.823 -0.455 0.000 0.825 52 V HN 0.228 nan 8.190 nan 0.000 0.484 53 L N 0.326 121.445 121.223 -0.174 0.000 2.653 53 L HA 0.641 4.981 4.340 -0.000 0.000 0.230 53 L C 1.692 178.509 176.870 -0.087 0.000 1.055 53 L CA 0.613 55.386 54.840 -0.113 0.000 0.880 53 L CB 0.071 42.073 42.059 -0.096 0.000 1.195 53 L HN 0.442 nan 8.230 nan 0.000 0.492 54 G N 1.400 110.145 108.800 -0.092 0.000 2.164 54 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 54 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 54 G C 0.097 174.967 174.900 -0.050 0.000 1.031 54 G CA -0.331 44.729 45.100 -0.067 0.000 0.730 54 G HN 0.043 nan 8.290 nan 0.000 0.501 55 I N 0.000 120.539 120.570 -0.052 0.000 0.000 55 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 55 I CA 0.000 61.279 61.300 -0.035 0.000 0.000 55 I CB 0.000 37.980 38.000 -0.034 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000