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 2vhp_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE KR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.250 176.117 0.222 0.000 1.063 3 I CA 0.000 61.352 61.300 0.086 0.000 1.566 3 I CB 0.000 37.804 38.000 -0.327 0.000 1.214 4 K N 3.943 124.524 120.400 0.301 0.000 2.367 4 K HA 0.348 4.668 4.320 0.000 0.000 0.275 4 K C -0.801 175.981 176.600 0.304 0.000 1.125 4 K CA 0.139 56.557 56.287 0.218 0.000 1.133 4 K CB 0.565 33.139 32.500 0.123 0.000 0.875 4 K HN 0.547 nan 8.250 nan 0.000 0.467 5 V N 5.119 125.159 119.914 0.210 0.000 2.454 5 V HA 0.202 4.322 4.120 0.000 0.000 0.267 5 V C -0.157 176.011 176.094 0.124 0.000 0.993 5 V CA -0.593 61.828 62.300 0.201 0.000 0.836 5 V CB 1.005 32.959 31.823 0.217 0.000 1.055 5 V HN 0.647 nan 8.190 nan 0.000 0.452 6 R N 2.690 123.253 120.500 0.105 0.000 2.681 6 R HA 0.388 4.728 4.340 0.000 0.000 0.277 6 R C -0.401 175.949 176.300 0.085 0.000 1.563 6 R CA -0.189 55.955 56.100 0.073 0.000 1.673 6 R CB 0.691 31.023 30.300 0.054 0.000 1.258 6 R HN 0.670 nan 8.270 nan 0.000 0.650 7 E N 1.518 121.795 120.200 0.129 0.000 2.156 7 E HA 0.186 4.536 4.350 0.000 0.000 0.279 7 E C -0.297 176.408 176.600 0.175 0.000 0.965 7 E CA -0.706 55.823 56.400 0.215 0.000 0.789 7 E CB 1.356 31.313 29.700 0.429 0.000 1.098 7 E HN 0.460 nan 8.360 nan 0.000 0.397 8 N N 2.205 121.002 118.700 0.163 0.000 2.531 8 N HA 0.155 4.895 4.740 0.000 0.000 0.301 8 N C -0.483 175.158 175.510 0.219 0.000 1.310 8 N CA -0.643 52.473 53.050 0.111 0.000 0.949 8 N CB 0.130 38.655 38.487 0.062 0.000 1.111 8 N HN 0.292 nan 8.380 nan 0.000 0.565 9 E N -0.119 120.162 120.200 0.134 0.000 4.247 9 E HA -0.113 4.237 4.350 0.000 0.000 0.264 9 E C -2.509 174.259 176.600 0.280 0.000 1.893 9 E CA 0.147 56.642 56.400 0.159 0.000 1.098 9 E CB -1.173 28.609 29.700 0.137 0.000 0.901 9 E HN 0.436 nan 8.360 nan 0.000 0.336 10 P HA 0.108 nan 4.420 nan 0.000 0.265 10 P C -0.532 176.936 177.300 0.280 0.000 1.167 10 P CA 0.903 64.049 63.100 0.077 0.000 0.760 10 P CB 0.162 31.891 31.700 0.048 0.000 0.783 11 F N -1.425 118.529 119.950 0.006 0.000 2.791 11 F HA 0.276 4.803 4.527 0.000 0.000 0.322 11 F C -1.734 174.071 175.800 0.008 0.000 1.117 11 F CA -1.062 56.943 58.000 0.007 0.000 0.953 11 F CB 0.501 39.506 39.000 0.008 0.000 1.254 11 F HN -0.000 nan 8.300 nan 0.000 0.461 12 D N 2.570 123.038 120.400 0.113 0.000 2.485 12 D HA 0.491 5.131 4.640 0.000 0.000 0.256 12 D C -1.033 175.346 176.300 0.131 0.000 1.141 12 D CA 0.310 54.330 54.000 0.034 0.000 0.942 12 D CB 1.648 42.452 40.800 0.006 0.000 1.003 12 D HN 0.892 nan 8.370 nan 0.000 0.507 13 V N 2.075 122.121 119.914 0.219 0.000 5.181 13 V HA 0.397 4.517 4.120 0.000 0.000 0.278 13 V C -0.565 175.726 176.094 0.329 0.000 1.005 13 V CA -0.463 61.978 62.300 0.236 0.000 1.576 13 V CB 0.285 32.232 31.823 0.206 0.000 0.383 13 V HN 0.405 nan 8.190 nan 0.000 0.453 14 A N 4.863 127.813 122.820 0.215 0.000 2.346 14 A HA 0.657 4.977 4.320 0.000 0.000 0.255 14 A C 0.622 178.322 177.584 0.194 0.000 1.113 14 A CA -0.221 51.954 52.037 0.230 0.000 0.798 14 A CB 0.453 19.523 19.000 0.116 0.000 1.073 14 A HN 1.025 nan 8.150 nan 0.000 0.502 15 L N 1.073 122.414 121.223 0.197 0.000 2.939 15 L HA 0.051 4.391 4.340 0.000 0.000 0.239 15 L C 1.712 178.684 176.870 0.169 0.000 1.325 15 L CA 0.025 54.973 54.840 0.181 0.000 1.170 15 L CB -0.790 41.389 42.059 0.201 0.000 1.538 15 L HN 0.836 nan 8.230 nan 0.000 0.452 16 R N -0.013 120.547 120.500 0.100 0.000 2.159 16 R HA -0.293 4.047 4.340 0.000 0.000 0.249 16 R C 1.990 178.311 176.300 0.035 0.000 1.136 16 R CA 1.839 57.962 56.100 0.039 0.000 0.951 16 R CB -0.445 29.874 30.300 0.031 0.000 0.876 16 R HN 0.296 nan 8.270 nan 0.000 0.440 17 R N 0.031 120.573 120.500 0.070 0.000 2.190 17 R HA -0.231 4.109 4.340 0.000 0.000 0.255 17 R C 2.035 178.401 176.300 0.110 0.000 1.143 17 R CA 2.134 58.280 56.100 0.076 0.000 0.965 17 R CB -1.016 29.334 30.300 0.083 0.000 0.889 17 R HN 0.375 nan 8.270 nan 0.000 0.448 18 F N 1.365 121.323 119.950 0.014 0.000 2.367 18 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 18 F C 1.404 177.211 175.800 0.012 0.000 1.094 18 F CA 0.863 58.870 58.000 0.012 0.000 1.409 18 F CB -0.090 38.919 39.000 0.014 0.000 1.064 18 F HN -0.137 nan 8.300 nan 0.000 0.528 19 K N 0.659 120.789 120.400 -0.451 0.000 1.980 19 K HA -0.213 4.107 4.320 0.000 0.000 0.223 19 K C 0.979 177.382 176.600 -0.329 0.000 1.052 19 K CA 2.225 58.224 56.287 -0.481 0.000 0.974 19 K CB -0.381 31.993 32.500 -0.210 0.000 0.734 19 K HN 0.168 nan 8.250 nan 0.000 0.447 20 R N 0.687 121.091 120.500 -0.159 0.000 4.031 20 R HA 0.076 4.416 4.340 0.000 0.000 0.269 20 R C 0.708 176.981 176.300 -0.044 0.000 1.668 20 R CA 0.056 56.103 56.100 -0.088 0.000 1.432 20 R CB 0.345 30.614 30.300 -0.052 0.000 1.374 20 R HN 0.073 nan 8.270 nan 0.000 0.681 21 S N -2.224 113.450 115.700 -0.045 0.000 2.629 21 S HA 0.220 4.690 4.470 0.000 0.000 0.236 21 S C 0.572 175.196 174.600 0.038 0.000 1.010 21 S CA -0.291 57.933 58.200 0.039 0.000 0.981 21 S CB 0.178 63.468 63.200 0.150 0.000 0.919 21 S HN 0.468 nan 8.310 nan 0.000 0.514 22 C N -0.170 119.115 119.300 -0.025 0.000 3.492 22 C HA 0.425 4.885 4.460 0.000 0.000 0.094 22 C C 1.473 176.443 174.990 -0.033 0.000 2.650 22 C CA -0.306 58.705 59.018 -0.011 0.000 1.006 22 C CB -0.272 27.473 27.740 0.009 0.000 1.973 22 C HN 0.438 nan 8.230 nan 0.000 0.555 23 E N 1.869 122.036 120.200 -0.056 0.000 2.931 23 E HA 0.021 4.371 4.350 0.000 0.000 0.396 23 E C 0.300 176.872 176.600 -0.047 0.000 0.760 23 E CA 0.732 57.105 56.400 -0.045 0.000 2.407 23 E CB -0.665 29.005 29.700 -0.051 0.000 1.219 23 E HN 0.456 nan 8.360 nan 0.000 0.546 24 K N -0.522 119.846 120.400 -0.053 0.000 1.800 24 K HA -0.238 4.082 4.320 0.000 0.000 0.567 24 K C -0.115 176.468 176.600 -0.029 0.000 1.766 24 K CA 0.923 57.183 56.287 -0.045 0.000 0.996 24 K CB -0.919 31.549 32.500 -0.054 0.000 1.627 24 K HN 0.533 nan 8.250 nan 0.000 0.691 25 A N 0.182 122.988 122.820 -0.023 0.000 2.555 25 A HA 0.365 4.685 4.320 0.000 0.000 0.233 25 A C 1.490 179.068 177.584 -0.011 0.000 1.060 25 A CA 2.196 54.224 52.037 -0.014 0.000 0.759 25 A CB -0.371 18.622 19.000 -0.011 0.000 0.995 25 A HN 1.617 nan 8.150 nan 0.000 0.506 26 G N -0.190 108.607 108.800 -0.006 0.000 3.047 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 26 G C 0.358 175.257 174.900 -0.003 0.000 1.444 26 G CA 0.175 45.273 45.100 -0.002 0.000 1.020 26 G HN 1.623 nan 8.290 nan 0.000 0.563 27 V N 2.312 122.221 119.914 -0.008 0.000 2.812 27 V HA 0.741 4.861 4.120 0.000 0.000 0.344 27 V C 0.886 176.972 176.094 -0.014 0.000 1.244 27 V CA 1.047 63.341 62.300 -0.011 0.000 1.447 27 V CB 0.507 32.323 31.823 -0.012 0.000 1.534 27 V HN 0.633 nan 8.190 nan 0.000 0.590 28 L N 0.296 121.512 121.223 -0.011 0.000 1.362 28 L HA 0.348 4.688 4.340 0.000 0.000 0.100 28 L C 1.775 178.642 176.870 -0.006 0.000 1.446 28 L CA 0.949 55.782 54.840 -0.012 0.000 1.142 28 L CB -0.129 41.920 42.059 -0.016 0.000 2.348 28 L HN 0.196 nan 8.230 nan 0.000 0.458 29 A N 0.193 123.011 122.820 -0.004 0.000 2.236 29 A HA -0.008 4.312 4.320 0.000 0.000 0.214 29 A C 1.394 178.984 177.584 0.009 0.000 1.287 29 A CA 1.082 53.120 52.037 0.002 0.000 0.909 29 A CB -0.493 18.507 19.000 -0.000 0.000 0.839 29 A HN 0.497 nan 8.150 nan 0.000 0.486 30 E N -0.465 119.741 120.200 0.010 0.000 2.514 30 E HA 0.074 4.424 4.350 0.000 0.000 0.215 30 E C -0.391 176.220 176.600 0.019 0.000 0.946 30 E CA 0.386 56.799 56.400 0.022 0.000 1.038 30 E CB 0.610 30.322 29.700 0.019 0.000 1.069 30 E HN 0.210 nan 8.360 nan 0.000 0.503 31 V N 2.705 122.620 119.914 0.003 0.000 2.847 31 V HA 0.312 4.432 4.120 0.000 0.000 0.364 31 V C 1.156 177.250 176.094 0.000 0.000 1.374 31 V CA 0.120 62.414 62.300 -0.009 0.000 1.542 31 V CB -0.372 31.438 31.823 -0.021 0.000 1.471 31 V HN 0.068 nan 8.190 nan 0.000 0.557 32 R N 0.179 120.691 120.500 0.019 0.000 2.543 32 R HA 0.330 4.670 4.340 0.000 0.000 0.323 32 R C 0.979 177.307 176.300 0.047 0.000 1.002 32 R CA -0.098 56.016 56.100 0.024 0.000 1.106 32 R CB 0.526 30.840 30.300 0.023 0.000 1.280 32 R HN 0.390 nan 8.270 nan 0.000 0.549 33 R N -0.568 119.969 120.500 0.062 0.000 2.893 33 R HA 0.501 4.841 4.340 0.000 0.000 0.108 33 R C -0.072 176.251 176.300 0.039 0.000 0.889 33 R CA -0.504 55.671 56.100 0.124 0.000 0.627 33 R CB 0.978 31.452 30.300 0.290 0.000 0.778 33 R HN -0.069 nan 8.270 nan 0.000 0.360 34 R N 0.299 120.777 120.500 -0.036 0.000 2.909 34 R HA 0.161 4.501 4.340 0.000 0.000 0.262 34 R C -1.092 174.648 176.300 -0.933 0.000 1.095 34 R CA -0.432 55.492 56.100 -0.293 0.000 0.965 34 R CB 1.448 31.721 30.300 -0.046 0.000 1.300 34 R HN 0.476 nan 8.270 nan 0.000 0.442 35 E N 1.637 121.514 120.200 -0.539 0.000 2.341 35 E HA 0.124 4.474 4.350 0.000 0.000 0.279 35 E C -0.761 175.670 176.600 -0.282 0.000 1.395 35 E CA -0.273 55.866 56.400 -0.434 0.000 1.648 35 E CB -0.482 29.114 29.700 -0.173 0.000 1.524 35 E HN 0.275 nan 8.360 nan 0.000 0.462 36 F N 0.352 120.322 119.950 0.033 0.000 2.659 36 F HA 0.177 4.704 4.527 0.000 0.000 0.360 36 F C 0.946 176.796 175.800 0.083 0.000 1.218 36 F CA -0.968 57.063 58.000 0.052 0.000 1.317 36 F CB -0.994 38.023 39.000 0.028 0.000 1.697 36 F HN 0.227 nan 8.300 nan 0.000 0.637 37 Y N 1.007 121.365 120.300 0.098 0.000 2.170 37 Y HA -0.343 4.207 4.550 -0.000 0.000 0.274 37 Y C 1.093 177.066 175.900 0.121 0.000 1.253 37 Y CA 1.886 60.031 58.100 0.075 0.000 1.133 37 Y CB 0.017 38.499 38.460 0.038 0.000 0.941 37 Y HN 0.278 nan 8.280 nan 0.000 0.518 38 E N 0.617 121.022 120.200 0.342 0.000 1.892 38 E HA 0.182 4.532 4.350 0.000 0.000 0.271 38 E C 0.342 177.031 176.600 0.148 0.000 1.146 38 E CA 0.169 56.706 56.400 0.229 0.000 1.096 38 E CB 0.690 30.501 29.700 0.186 0.000 1.155 38 E HN 0.337 nan 8.360 nan 0.000 0.458 39 K N 0.588 121.065 120.400 0.129 0.000 3.148 39 K HA 0.086 4.406 4.320 0.000 0.000 0.219 39 K C -2.062 174.575 176.600 0.062 0.000 2.206 39 K CA -0.041 56.289 56.287 0.071 0.000 1.506 39 K CB 0.078 32.596 32.500 0.031 0.000 2.496 39 K HN 0.092 nan 8.250 nan 0.000 0.570 40 P HA -0.013 nan 4.420 nan 0.000 0.288 40 P C -0.185 177.087 177.300 -0.048 0.000 1.448 40 P CA 1.242 64.338 63.100 -0.007 0.000 0.764 40 P CB -0.120 31.536 31.700 -0.073 0.000 1.472 41 T N -6.069 108.480 114.554 -0.008 0.000 3.661 41 T HA -0.005 4.345 4.350 0.000 0.000 0.243 41 T C 1.190 175.903 174.700 0.021 0.000 0.931 41 T CA 0.174 62.280 62.100 0.010 0.000 1.115 41 T CB -0.796 68.099 68.868 0.045 0.000 1.115 41 T HN -0.137 nan 8.240 nan 0.000 0.378 42 T N 1.795 116.366 114.554 0.028 0.000 3.509 42 T HA 0.427 4.777 4.350 0.000 0.000 0.250 42 T C 0.681 175.375 174.700 -0.010 0.000 1.076 42 T CA 0.944 63.052 62.100 0.014 0.000 0.966 42 T CB -0.061 68.817 68.868 0.018 0.000 1.046 42 T HN 0.529 nan 8.240 nan 0.000 0.591 43 E N 0.003 120.197 120.200 -0.010 0.000 2.597 43 E HA 0.191 4.541 4.350 0.000 0.000 0.256 43 E C 1.718 178.312 176.600 -0.010 0.000 1.120 43 E CA -0.285 56.103 56.400 -0.019 0.000 1.824 43 E CB -0.180 29.494 29.700 -0.043 0.000 3.035 43 E HN -0.011 nan 8.360 nan 0.000 1.045 44 R N 1.252 121.750 120.500 -0.004 0.000 2.103 44 R HA -0.052 4.288 4.340 0.000 0.000 0.242 44 R C 0.482 176.780 176.300 -0.002 0.000 1.142 44 R CA 1.388 57.487 56.100 -0.001 0.000 0.960 44 R CB -0.048 30.253 30.300 0.002 0.000 0.858 44 R HN -0.057 nan 8.270 nan 0.000 0.439 45 K N 0.763 121.162 120.400 -0.001 0.000 3.322 45 K HA 0.011 4.331 4.320 0.000 0.000 0.291 45 K C 0.490 177.091 176.600 0.002 0.000 1.131 45 K CA 0.312 56.600 56.287 0.002 0.000 1.185 45 K CB 0.191 32.695 32.500 0.007 0.000 1.338 45 K HN 0.187 nan 8.250 nan 0.000 0.380 46 R N -1.583 118.916 120.500 -0.001 0.000 2.471 46 R HA 0.099 4.439 4.340 0.000 0.000 0.326 46 R C 0.802 177.100 176.300 -0.003 0.000 0.875 46 R CA 0.041 56.139 56.100 -0.002 0.000 1.102 46 R CB 0.690 30.987 30.300 -0.005 0.000 1.749 46 R HN 0.071 nan 8.270 nan 0.000 0.487 47 A N 1.874 124.692 122.820 -0.003 0.000 2.261 47 A HA -0.086 4.234 4.320 0.000 0.000 0.208 47 A C 1.843 179.427 177.584 -0.001 0.000 1.223 47 A CA 0.830 52.866 52.037 -0.002 0.000 0.833 47 A CB -0.241 18.758 19.000 -0.001 0.000 0.830 47 A HN 0.255 nan 8.150 nan 0.000 0.483 48 K N -0.695 119.705 120.400 -0.000 0.000 2.211 48 K HA 0.341 4.661 4.320 0.000 0.000 0.201 48 K C 1.730 178.330 176.600 0.000 0.000 1.052 48 K CA 1.164 57.451 56.287 0.001 0.000 0.973 48 K CB -0.547 31.954 32.500 0.002 0.000 0.766 48 K HN 0.102 nan 8.250 nan 0.000 0.466 49 A N 1.088 123.907 122.820 -0.001 0.000 2.009 49 A HA -0.235 4.085 4.320 0.000 0.000 0.222 49 A C 2.086 179.670 177.584 -0.001 0.000 1.175 49 A CA 2.404 54.441 52.037 -0.001 0.000 0.651 49 A CB -0.885 18.114 19.000 -0.002 0.000 0.815 49 A HN 0.485 nan 8.150 nan 0.000 0.459 50 S N -0.729 114.971 115.700 -0.001 0.000 2.427 50 S HA 0.314 4.784 4.470 0.000 0.000 0.224 50 S C 1.727 176.328 174.600 0.000 0.000 1.047 50 S CA 0.398 58.598 58.200 -0.000 0.000 0.953 50 S CB -0.178 63.021 63.200 -0.001 0.000 0.824 50 S HN 0.816 nan 8.310 nan 0.000 0.502 51 A N 1.117 123.938 122.820 0.001 0.000 2.324 51 A HA 0.471 4.791 4.320 0.000 0.000 0.240 51 A C 1.220 178.805 177.584 0.001 0.000 1.347 51 A CA 0.129 52.167 52.037 0.001 0.000 1.036 51 A CB -0.494 18.507 19.000 0.001 0.000 0.917 51 A HN 0.292 nan 8.150 nan 0.000 0.519 52 V N -1.552 118.363 119.914 0.001 0.000 3.278 52 V HA 0.306 4.426 4.120 0.000 0.000 0.215 52 V C 0.244 176.339 176.094 0.001 0.000 1.287 52 V CA 0.686 62.986 62.300 0.001 0.000 1.302 52 V CB 0.513 32.337 31.823 0.001 0.000 1.228 52 V HN 0.211 nan 8.190 nan 0.000 0.523 53 K N 1.364 121.764 120.400 0.001 0.000 3.253 53 K HA 0.689 5.009 4.320 0.000 0.000 0.174 53 K C -0.311 176.289 176.600 0.000 0.000 1.071 53 K CA 0.408 56.695 56.287 0.000 0.000 0.836 53 K CB 0.956 33.457 32.500 0.000 0.000 0.922 53 K HN 0.518 nan 8.250 nan 0.000 0.565 54 R N 0.000 120.500 120.500 0.000 0.000 2.786 54 R HA 0.000 4.340 4.340 0.000 0.000 0.208 54 R CA 0.000 nan 56.100 nan 0.000 0.921 54 R CB 0.000 nan 30.300 nan 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535