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 2vhn_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 K N 0.278 120.671 120.400 -0.012 0.000 2.682 2 K HA 0.567 4.887 4.320 -0.000 0.000 0.189 2 K C -0.331 176.264 176.600 -0.009 0.000 1.062 2 K CA 0.587 56.868 56.287 -0.010 0.000 0.997 2 K CB 0.512 33.008 32.500 -0.008 0.000 1.405 2 K HN 1.996 nan 8.250 nan 0.000 0.588 3 G N 3.495 112.289 108.800 -0.009 0.000 1.930 3 G HA2 0.145 4.105 3.960 -0.000 0.000 0.286 3 G HA3 0.145 4.105 3.960 -0.000 0.000 0.286 3 G C -0.243 174.652 174.900 -0.009 0.000 2.113 3 G CA -0.784 44.310 45.100 -0.008 0.000 0.875 3 G HN 0.429 nan 8.290 nan 0.000 0.543 4 I N 0.323 120.888 120.570 -0.008 0.000 2.882 4 I HA 0.421 4.591 4.170 -0.000 0.000 0.276 4 I C 0.967 177.080 176.117 -0.007 0.000 1.096 4 I CA -0.192 61.103 61.300 -0.008 0.000 1.872 4 I CB -0.272 37.724 38.000 -0.006 0.000 1.383 4 I HN 0.528 nan 8.210 nan 0.000 0.758 5 R N 1.198 121.693 120.500 -0.008 0.000 4.061 5 R HA 0.148 4.488 4.340 -0.000 0.000 0.064 5 R C 0.218 176.513 176.300 -0.008 0.000 0.748 5 R CA -0.261 55.835 56.100 -0.007 0.000 2.017 5 R CB 0.429 30.726 30.300 -0.006 0.000 1.493 5 R HN 0.517 nan 8.270 nan 0.000 0.437 6 E N 2.127 122.322 120.200 -0.008 0.000 2.319 6 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 6 E C -0.860 175.734 176.600 -0.011 0.000 1.050 6 E CA -0.413 55.982 56.400 -0.009 0.000 0.878 6 E CB 0.951 30.646 29.700 -0.008 0.000 1.066 6 E HN -0.020 nan 8.360 nan 0.000 0.406 7 K N 2.760 123.153 120.400 -0.011 0.000 2.441 7 K HA -0.168 4.152 4.320 -0.000 0.000 0.256 7 K C 0.060 176.650 176.600 -0.017 0.000 1.051 7 K CA 0.946 57.225 56.287 -0.014 0.000 1.154 7 K CB -0.301 32.191 32.500 -0.014 0.000 0.768 7 K HN 0.448 nan 8.250 nan 0.000 0.482 8 I N 1.192 121.751 120.570 -0.019 0.000 2.785 8 I HA 0.285 4.455 4.170 -0.000 0.000 0.302 8 I C -0.758 175.341 176.117 -0.030 0.000 1.069 8 I CA -1.133 60.153 61.300 -0.023 0.000 1.045 8 I CB 1.707 39.694 38.000 -0.021 0.000 1.236 8 I HN 0.402 nan 8.210 nan 0.000 0.429 9 K N 5.847 126.225 120.400 -0.037 0.000 2.298 9 K HA 0.395 4.715 4.320 -0.000 0.000 0.280 9 K C -0.750 175.815 176.600 -0.057 0.000 1.032 9 K CA -0.310 55.947 56.287 -0.050 0.000 0.958 9 K CB 1.179 33.644 32.500 -0.058 0.000 0.978 9 K HN 0.503 nan 8.250 nan 0.000 0.472 10 L N 3.022 124.207 121.223 -0.064 0.000 2.357 10 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 10 L C 1.162 177.983 176.870 -0.082 0.000 1.080 10 L CA -0.456 54.347 54.840 -0.061 0.000 0.803 10 L CB 1.633 43.660 42.059 -0.054 0.000 1.174 10 L HN 0.529 nan 8.230 nan 0.000 0.443 11 V N -0.082 119.798 119.914 -0.057 0.000 2.379 11 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 11 V C 0.983 177.082 176.094 0.008 0.000 1.035 11 V CA 0.748 63.024 62.300 -0.039 0.000 1.035 11 V CB -0.684 31.150 31.823 0.018 0.000 0.673 11 V HN 1.055 nan 8.190 nan 0.000 0.457 12 S N 0.828 116.524 115.700 -0.007 0.000 3.272 12 S HA -0.198 4.272 4.470 -0.000 0.000 0.355 12 S C 0.061 174.652 174.600 -0.014 0.000 0.875 12 S CA 0.510 58.701 58.200 -0.016 0.000 1.357 12 S CB -1.763 61.403 63.200 -0.057 0.000 1.069 12 S HN 0.711 nan 8.310 nan 0.000 0.561 13 S N 1.995 117.662 115.700 -0.055 0.000 2.666 13 S HA 0.874 5.344 4.470 -0.000 0.000 0.279 13 S C 1.168 175.409 174.600 -0.599 0.000 1.149 13 S CA -0.085 57.995 58.200 -0.200 0.000 1.020 13 S CB 1.028 64.135 63.200 -0.155 0.000 1.127 13 S HN 1.491 nan 8.310 nan 0.000 0.537 14 A N 0.064 122.330 122.820 -0.924 0.000 3.155 14 A HA 0.653 4.973 4.320 -0.000 0.000 0.170 14 A C 1.226 178.279 177.584 -0.884 0.000 2.084 14 A CA 0.444 51.373 52.037 -1.845 0.000 1.019 14 A CB -1.062 17.417 19.000 -0.867 0.000 1.912 14 A HN 1.165 nan 8.150 nan 0.000 0.816 15 G N -3.201 105.356 108.800 -0.404 0.000 2.371 15 G HA2 0.440 4.400 3.960 -0.000 0.000 0.177 15 G HA3 0.440 4.400 3.960 -0.000 0.000 0.177 15 G C 0.056 174.923 174.900 -0.056 0.000 1.427 15 G CA 1.229 46.262 45.100 -0.113 0.000 0.739 15 G HN 1.219 nan 8.290 nan 0.000 1.033 16 T N -2.097 112.429 114.554 -0.047 0.000 2.831 16 T HA 0.470 4.820 4.350 -0.000 0.000 0.333 16 T C 0.726 175.437 174.700 0.019 0.000 1.684 16 T CA 1.085 63.180 62.100 -0.008 0.000 1.049 16 T CB 0.695 69.574 68.868 0.018 0.000 1.518 16 T HN 1.669 nan 8.240 nan 0.000 0.491 17 G N 2.135 110.952 108.800 0.029 0.000 2.199 17 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 17 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 17 G C 0.240 175.204 174.900 0.106 0.000 0.982 17 G CA 1.319 46.450 45.100 0.052 0.000 0.632 17 G HN 2.371 nan 8.290 nan 0.000 0.529 18 H N -1.722 117.318 119.070 -0.051 0.000 3.389 18 H HA 0.022 4.578 4.556 -0.000 0.000 0.278 18 H C -1.078 174.291 175.328 0.069 0.000 0.746 18 H CA 1.207 57.204 56.048 -0.085 0.000 0.842 18 H CB -1.047 28.633 29.762 -0.137 0.000 1.442 18 H HN 1.395 nan 8.280 nan 0.000 0.303 19 F N 7.756 127.381 119.950 -0.541 0.000 3.051 19 F HA 0.219 4.746 4.527 -0.000 0.000 0.363 19 F C -0.635 175.017 175.800 -0.247 0.000 1.257 19 F CA -1.133 56.695 58.000 -0.288 0.000 1.126 19 F CB -0.408 38.659 39.000 0.112 0.000 1.476 19 F HN 0.547 nan 8.300 nan 0.000 0.576 20 Y N 2.842 122.973 120.300 -0.282 0.000 1.993 20 Y HA -0.107 4.443 4.550 -0.000 0.000 0.237 20 Y C 1.454 177.121 175.900 -0.387 0.000 1.071 20 Y CA 2.206 60.124 58.100 -0.305 0.000 1.046 20 Y CB -0.862 37.505 38.460 -0.155 0.000 0.949 20 Y HN 0.581 nan 8.280 nan 0.000 0.497 21 T N -1.241 113.156 114.554 -0.262 0.000 0.542 21 T HA -0.112 4.238 4.350 -0.000 0.000 0.774 21 T C 0.181 174.738 174.700 -0.239 0.000 0.992 21 T CA 0.658 62.516 62.100 -0.405 0.000 4.076 21 T CB -1.001 67.350 68.868 -0.862 0.000 2.303 21 T HN 0.598 nan 8.240 nan 0.000 0.398 22 T N -2.562 111.871 114.554 -0.202 0.000 3.130 22 T HA 0.297 4.647 4.350 -0.000 0.000 0.288 22 T C 0.963 175.596 174.700 -0.113 0.000 0.936 22 T CA 0.270 62.283 62.100 -0.145 0.000 0.897 22 T CB 0.316 69.105 68.868 -0.132 0.000 1.178 22 T HN 1.299 nan 8.240 nan 0.000 0.543 23 T N 3.517 118.003 114.554 -0.114 0.000 2.642 23 T HA 0.102 4.452 4.350 -0.000 0.000 0.258 23 T C 0.778 175.441 174.700 -0.061 0.000 1.022 23 T CA -0.512 61.544 62.100 -0.074 0.000 1.266 23 T CB 0.038 68.869 68.868 -0.062 0.000 0.987 23 T HN 0.481 nan 8.240 nan 0.000 0.518 24 K N 3.395 123.765 120.400 -0.050 0.000 2.244 24 K HA 0.225 4.545 4.320 -0.000 0.000 0.242 24 K C 0.090 176.671 176.600 -0.032 0.000 1.082 24 K CA -0.190 56.071 56.287 -0.043 0.000 0.841 24 K CB 0.036 32.514 32.500 -0.037 0.000 1.129 24 K HN 0.690 nan 8.250 nan 0.000 0.516 25 N N -1.685 116.999 118.700 -0.027 0.000 3.505 25 N HA 0.179 4.919 4.740 -0.000 0.000 0.349 25 N C -2.018 173.482 175.510 -0.017 0.000 1.491 25 N CA -0.438 52.600 53.050 -0.020 0.000 0.859 25 N CB 0.594 39.070 38.487 -0.018 0.000 2.068 25 N HN 0.688 nan 8.380 nan 0.000 0.500 26 K N -0.051 120.340 120.400 -0.014 0.000 2.316 26 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 26 K C -0.417 176.177 176.600 -0.010 0.000 0.934 26 K CA -0.602 55.678 56.287 -0.012 0.000 0.802 26 K CB 1.642 34.136 32.500 -0.010 0.000 1.171 26 K HN 0.525 nan 8.250 nan 0.000 0.426 27 R N 1.347 121.841 120.500 -0.010 0.000 2.893 27 R HA 0.174 4.514 4.340 -0.000 0.000 0.317 27 R C -0.604 175.693 176.300 -0.006 0.000 1.239 27 R CA -0.326 55.769 56.100 -0.008 0.000 1.128 27 R CB -0.140 30.155 30.300 -0.009 0.000 1.377 27 R HN 0.836 nan 8.270 nan 0.000 0.583 28 T N -4.025 110.526 114.554 -0.006 0.000 3.252 28 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 28 T C 0.390 175.087 174.700 -0.004 0.000 0.897 28 T CA -0.535 61.562 62.100 -0.005 0.000 0.905 28 T CB 0.331 69.196 68.868 -0.005 0.000 1.202 28 T HN -0.051 nan 8.240 nan 0.000 0.592 29 K N 1.128 121.525 120.400 -0.005 0.000 1.761 29 K HA 0.578 4.898 4.320 -0.000 0.000 0.275 29 K C -2.932 173.666 176.600 -0.004 0.000 0.950 29 K CA -2.178 54.107 56.287 -0.004 0.000 0.951 29 K CB -0.933 31.564 32.500 -0.004 0.000 2.864 29 K HN -0.180 nan 8.250 nan 0.000 1.032 30 P HA -0.027 nan 4.420 nan 0.000 0.255 30 P C -0.363 176.934 177.300 -0.004 0.000 1.173 30 P CA 0.869 63.968 63.100 -0.003 0.000 0.780 30 P CB 0.197 31.895 31.700 -0.003 0.000 0.758 31 E N 2.976 123.174 120.200 -0.003 0.000 2.450 31 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 31 E C 0.405 177.004 176.600 -0.001 0.000 0.967 31 E CA -0.953 55.445 56.400 -0.003 0.000 0.818 31 E CB 1.109 30.806 29.700 -0.004 0.000 1.401 31 E HN 0.125 nan 8.360 nan 0.000 0.450 32 K N -1.467 118.932 120.400 -0.001 0.000 11.017 32 K HA -0.296 4.024 4.320 -0.000 0.000 0.514 32 K C 0.759 177.360 176.600 0.002 0.000 0.416 32 K CA 1.953 58.240 56.287 0.000 0.000 1.853 32 K CB -1.873 30.627 32.500 0.001 0.000 0.797 32 K HN 0.557 nan 8.250 nan 0.000 1.242 33 L N 2.721 123.946 121.223 0.003 0.000 2.822 33 L HA -0.092 4.248 4.340 -0.000 0.000 0.288 33 L C -0.586 176.287 176.870 0.005 0.000 1.182 33 L CA 1.194 56.037 54.840 0.005 0.000 0.936 33 L CB 0.102 42.163 42.059 0.004 0.000 1.269 33 L HN 0.301 nan 8.230 nan 0.000 0.476 34 E N 5.908 126.114 120.200 0.009 0.000 2.651 34 E HA 0.383 4.733 4.350 -0.000 0.000 0.360 34 E C -1.794 174.819 176.600 0.022 0.000 0.932 34 E CA -0.303 56.104 56.400 0.011 0.000 0.761 34 E CB 0.658 30.361 29.700 0.005 0.000 1.462 34 E HN 0.686 nan 8.360 nan 0.000 0.392 35 L N 0.362 121.602 121.223 0.028 0.000 2.424 35 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 35 L C 0.054 176.952 176.870 0.047 0.000 0.995 35 L CA -0.899 53.969 54.840 0.048 0.000 0.821 35 L CB 2.440 44.528 42.059 0.048 0.000 1.383 35 L HN 0.220 nan 8.230 nan 0.000 0.410 36 K N -0.078 120.364 120.400 0.070 0.000 1.698 36 K HA 0.518 4.838 4.320 -0.000 0.000 0.273 36 K C -0.616 176.025 176.600 0.068 0.000 0.736 36 K CA -0.803 55.516 56.287 0.052 0.000 0.426 36 K CB 1.075 33.596 32.500 0.035 0.000 2.492 36 K HN 0.476 nan 8.250 nan 0.000 0.860 37 K N 0.070 120.497 120.400 0.045 0.000 4.224 37 K HA 0.446 4.766 4.320 -0.000 0.000 0.287 37 K C -0.437 176.196 176.600 0.056 0.000 1.001 37 K CA -0.362 55.946 56.287 0.035 0.000 1.773 37 K CB -0.060 32.393 32.500 -0.079 0.000 3.230 37 K HN 0.525 nan 8.250 nan 0.000 0.889 38 F N 1.242 121.119 119.950 -0.122 0.000 2.183 38 F HA -0.204 4.323 4.527 -0.000 0.000 0.321 38 F C -0.860 174.962 175.800 0.038 0.000 1.291 38 F CA -0.384 57.550 58.000 -0.110 0.000 0.923 38 F CB -0.003 38.690 39.000 -0.511 0.000 4.122 38 F HN 0.398 nan 8.300 nan 0.000 0.155 39 D N 6.395 126.575 120.400 -0.367 0.000 2.193 39 D HA 0.542 5.182 4.640 -0.000 0.000 0.244 39 D C -2.221 174.100 176.300 0.035 0.000 1.064 39 D CA -1.921 51.842 54.000 -0.394 0.000 0.845 39 D CB 1.850 42.221 40.800 -0.716 0.000 1.148 39 D HN 0.120 nan 8.370 nan 0.000 0.464 40 P HA 0.054 nan 4.420 nan 0.000 0.251 40 P C 0.504 177.842 177.300 0.064 0.000 1.289 40 P CA 0.789 64.168 63.100 0.465 0.000 0.676 40 P CB 0.315 32.209 31.700 0.324 0.000 1.294 41 V N -5.695 114.160 119.914 -0.098 0.000 3.363 41 V HA 0.174 4.294 4.120 -0.000 0.000 0.270 41 V C 0.338 176.377 176.094 -0.091 0.000 1.667 41 V CA -0.176 62.036 62.300 -0.147 0.000 1.034 41 V CB -0.207 31.462 31.823 -0.256 0.000 0.857 41 V HN 0.107 nan 8.190 nan 0.000 0.410 42 V N 0.553 120.435 119.914 -0.054 0.000 2.353 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.264 42 V C 0.729 176.822 176.094 -0.001 0.000 1.049 42 V CA -0.434 61.853 62.300 -0.022 0.000 0.896 42 V CB 0.092 31.914 31.823 -0.001 0.000 1.025 42 V HN 0.630 nan 8.190 nan 0.000 0.475 43 R N 2.811 123.299 120.500 -0.019 0.000 4.103 43 R HA -0.204 4.136 4.340 -0.000 0.000 0.282 43 R C 0.266 176.533 176.300 -0.054 0.000 0.241 43 R CA 1.648 57.736 56.100 -0.019 0.000 0.966 43 R CB -1.019 29.287 30.300 0.010 0.000 1.077 43 R HN 1.067 nan 8.270 nan 0.000 0.523 44 Q N -0.611 119.159 119.800 -0.050 0.000 3.375 44 Q HA 0.509 4.849 4.340 -0.000 0.000 0.295 44 Q C 1.062 177.011 176.000 -0.085 0.000 0.996 44 Q CA -0.777 54.945 55.803 -0.135 0.000 0.801 44 Q CB 0.006 28.693 28.738 -0.086 0.000 2.066 44 Q HN 0.559 nan 8.270 nan 0.000 0.424 45 H N -0.190 118.889 119.070 0.015 0.000 3.680 45 H HA 0.140 4.696 4.556 -0.000 0.000 0.309 45 H C 0.409 175.782 175.328 0.075 0.000 1.026 45 H CA 1.162 57.215 56.048 0.008 0.000 1.225 45 H CB -0.270 29.476 29.762 -0.027 0.000 1.818 45 H HN 0.335 nan 8.280 nan 0.000 1.081 46 V N 0.377 120.434 119.914 0.238 0.000 3.786 46 V HA -0.342 3.778 4.120 -0.000 0.000 0.539 46 V C 0.484 176.733 176.094 0.258 0.000 0.682 46 V CA 0.960 63.371 62.300 0.185 0.000 2.102 46 V CB -0.474 31.438 31.823 0.148 0.000 2.498 46 V HN 0.767 nan 8.190 nan 0.000 0.520 47 I N 2.647 123.348 120.570 0.218 0.000 9.254 47 I HA -0.243 3.927 4.170 -0.000 0.000 0.228 47 I C -0.089 176.282 176.117 0.423 0.000 1.892 47 I CA 0.931 62.386 61.300 0.258 0.000 2.044 47 I CB -0.827 37.309 38.000 0.227 0.000 3.955 47 I HN 1.780 nan 8.210 nan 0.000 0.199 48 Y N -0.216 120.113 120.300 0.048 0.000 2.868 48 Y HA -0.081 4.469 4.550 -0.000 0.000 0.030 48 Y C 0.420 176.319 175.900 -0.002 0.000 2.236 48 Y CA 0.304 58.414 58.100 0.016 0.000 1.171 48 Y CB -1.049 37.415 38.460 0.006 0.000 1.871 48 Y HN 0.427 nan 8.280 nan 0.000 0.284 49 K N 1.314 121.730 120.400 0.025 0.000 2.404 49 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 49 K C 0.675 177.281 176.600 0.011 0.000 1.023 49 K CA 0.588 56.886 56.287 0.019 0.000 1.094 49 K CB 0.526 33.023 32.500 -0.004 0.000 0.841 49 K HN 0.589 nan 8.250 nan 0.000 0.523 50 E N -0.448 119.757 120.200 0.009 0.000 8.957 50 E HA -0.268 4.082 4.350 -0.000 0.000 0.219 50 E C -1.476 175.123 176.600 -0.002 0.000 1.448 50 E CA 0.383 56.784 56.400 0.001 0.000 2.519 50 E CB -0.618 29.083 29.700 0.003 0.000 1.189 50 E HN 0.182 nan 8.360 nan 0.000 0.444 51 A N 1.353 124.177 122.820 0.007 0.000 2.577 51 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 51 A C -1.627 175.967 177.584 0.016 0.000 1.060 51 A CA -0.507 51.540 52.037 0.017 0.000 0.697 51 A CB 1.544 20.570 19.000 0.044 0.000 1.281 51 A HN 0.287 nan 8.150 nan 0.000 0.402 52 K N 1.727 122.137 120.400 0.015 0.000 2.234 52 K HA 0.637 4.957 4.320 -0.000 0.000 0.282 52 K C 0.303 176.914 176.600 0.019 0.000 1.039 52 K CA -0.056 56.239 56.287 0.012 0.000 0.928 52 K CB 0.666 33.171 32.500 0.009 0.000 1.039 52 K HN 0.597 nan 8.250 nan 0.000 0.470 53 I N 0.312 120.890 120.570 0.014 0.000 4.846 53 I HA 0.244 4.414 4.170 -0.000 0.000 0.181 53 I C 0.769 176.893 176.117 0.012 0.000 1.569 53 I CA -0.995 60.315 61.300 0.016 0.000 1.198 53 I CB -0.001 38.003 38.000 0.007 0.000 1.741 53 I HN 0.346 nan 8.210 nan 0.000 0.748 54 K N 0.000 120.405 120.400 0.008 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.291 56.287 0.006 0.000 0.838 54 K CB 0.000 32.503 32.500 0.005 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543