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 3df1_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 0.000 176.131 176.117 0.023 0.000 1.063 3 I CA 0.000 61.320 61.300 0.033 0.000 1.566 3 I CB 0.000 38.045 38.000 0.075 0.000 1.214 4 K N 2.970 123.366 120.400 -0.006 0.000 2.130 4 K HA 0.936 5.256 4.320 0.000 0.000 0.268 4 K C -1.272 175.305 176.600 -0.037 0.000 0.983 4 K CA -0.814 55.461 56.287 -0.020 0.000 0.893 4 K CB 2.431 34.909 32.500 -0.037 0.000 1.066 4 K HN 0.322 nan 8.250 nan 0.000 0.450 5 V N 2.677 122.587 119.914 -0.007 0.000 2.653 5 V HA 0.338 4.458 4.120 0.000 0.000 0.298 5 V C -1.178 174.932 176.094 0.026 0.000 1.097 5 V CA -0.703 61.602 62.300 0.009 0.000 0.908 5 V CB 1.806 33.685 31.823 0.094 0.000 1.024 5 V HN 0.915 nan 8.190 nan 0.000 0.435 6 R N 3.695 124.205 120.500 0.017 0.000 2.532 6 R HA 0.617 4.958 4.340 0.000 0.000 0.297 6 R C -1.193 175.144 176.300 0.062 0.000 0.984 6 R CA -0.537 55.581 56.100 0.029 0.000 0.884 6 R CB 1.976 32.278 30.300 0.003 0.000 1.182 6 R HN 0.657 nan 8.270 nan 0.000 0.442 7 E N 2.503 122.757 120.200 0.091 0.000 2.207 7 E HA 0.170 4.520 4.350 0.000 0.000 0.270 7 E C -1.096 175.517 176.600 0.022 0.000 0.927 7 E CA -0.957 55.542 56.400 0.164 0.000 0.799 7 E CB 2.090 32.020 29.700 0.384 0.000 1.172 7 E HN 0.553 nan 8.360 nan 0.000 0.404 8 N N 1.264 119.989 118.700 0.041 0.000 2.443 8 N HA 0.170 4.910 4.740 0.000 0.000 0.295 8 N C -1.350 173.964 175.510 -0.327 0.000 1.076 8 N CA -0.123 52.877 53.050 -0.083 0.000 0.919 8 N CB 0.715 39.207 38.487 0.008 0.000 1.176 8 N HN 0.418 nan 8.380 nan 0.000 0.487 9 E N 1.220 121.201 120.200 -0.366 0.000 7.494 9 E HA -0.101 4.249 4.350 0.000 0.000 0.356 9 E C -2.633 173.393 176.600 -0.956 0.000 0.670 9 E CA -0.115 55.996 56.400 -0.481 0.000 1.219 9 E CB -0.122 29.400 29.700 -0.296 0.000 0.933 9 E HN 0.479 nan 8.360 nan 0.000 0.264 10 P HA 0.027 nan 4.420 nan 0.000 0.267 10 P C -0.013 177.115 177.300 -0.286 0.000 1.328 10 P CA 0.242 63.093 63.100 -0.414 0.000 0.990 10 P CB -0.397 31.192 31.700 -0.185 0.000 1.168 11 F N -0.103 119.852 119.950 0.010 0.000 2.767 11 F HA 0.282 4.809 4.527 0.000 0.000 0.323 11 F C 0.130 175.936 175.800 0.010 0.000 1.091 11 F CA -1.395 56.611 58.000 0.009 0.000 1.192 11 F CB -0.987 38.019 39.000 0.011 0.000 1.056 11 F HN 0.112 nan 8.300 nan 0.000 0.571 12 D N 1.949 122.587 120.400 0.397 0.000 3.133 12 D HA -0.147 4.493 4.640 0.000 0.000 0.239 12 D C -0.691 175.740 176.300 0.218 0.000 1.136 12 D CA 0.455 54.600 54.000 0.242 0.000 0.898 12 D CB -0.998 39.878 40.800 0.126 0.000 0.959 12 D HN 0.332 nan 8.370 nan 0.000 0.415 13 V N 0.383 120.449 119.914 0.253 0.000 2.409 13 V HA 0.554 4.674 4.120 0.000 0.000 0.290 13 V C 1.164 177.318 176.094 0.101 0.000 1.017 13 V CA 0.374 62.728 62.300 0.090 0.000 0.841 13 V CB 1.566 33.336 31.823 -0.089 0.000 1.003 13 V HN 0.459 nan 8.190 nan 0.000 0.426 14 A N 6.484 129.342 122.820 0.064 0.000 1.908 14 A HA 0.028 4.348 4.320 0.000 0.000 0.218 14 A C 1.415 179.044 177.584 0.076 0.000 1.181 14 A CA 1.379 53.455 52.037 0.065 0.000 0.627 14 A CB -0.370 18.654 19.000 0.039 0.000 0.818 14 A HN 1.301 nan 8.150 nan 0.000 0.445 15 L N -1.738 119.508 121.223 0.037 0.000 3.634 15 L HA -0.185 4.155 4.340 0.000 0.000 0.423 15 L C 1.110 177.992 176.870 0.019 0.000 1.253 15 L CA 1.022 55.876 54.840 0.023 0.000 0.885 15 L CB -1.849 40.315 42.059 0.175 0.000 1.789 15 L HN 0.620 nan 8.230 nan 0.000 0.904 16 R N -0.116 120.378 120.500 -0.009 0.000 2.357 16 R HA -0.028 4.312 4.340 0.000 0.000 0.202 16 R C 1.992 178.257 176.300 -0.059 0.000 1.047 16 R CA 0.659 56.758 56.100 -0.000 0.000 1.034 16 R CB 0.055 30.353 30.300 -0.003 0.000 0.875 16 R HN 0.381 nan 8.270 nan 0.000 0.473 17 R N -0.482 119.903 120.500 -0.192 0.000 2.088 17 R HA -0.138 4.202 4.340 0.000 0.000 0.232 17 R C 1.778 177.929 176.300 -0.247 0.000 1.136 17 R CA 1.705 57.618 56.100 -0.310 0.000 0.926 17 R CB -0.997 28.959 30.300 -0.573 0.000 0.837 17 R HN 0.268 nan 8.270 nan 0.000 0.429 18 F N 1.638 121.588 119.950 -0.001 0.000 2.323 18 F HA -0.209 4.318 4.527 0.000 0.000 0.301 18 F C 2.263 178.063 175.800 0.001 0.000 1.060 18 F CA 1.164 59.165 58.000 0.000 0.000 1.398 18 F CB -0.458 38.544 39.000 0.003 0.000 1.075 18 F HN -0.009 nan 8.300 nan 0.000 0.540 19 K N 0.389 120.866 120.400 0.129 0.000 2.020 19 K HA -0.001 4.319 4.320 0.000 0.000 0.206 19 K C 1.980 178.604 176.600 0.039 0.000 1.038 19 K CA 0.961 57.295 56.287 0.079 0.000 0.947 19 K CB -0.205 32.330 32.500 0.058 0.000 0.744 19 K HN -0.113 nan 8.250 nan 0.000 0.442 20 R N 0.434 120.940 120.500 0.010 0.000 2.276 20 R HA 0.033 4.373 4.340 0.000 0.000 0.203 20 R C 1.614 177.910 176.300 -0.007 0.000 1.017 20 R CA 0.876 56.974 56.100 -0.003 0.000 1.010 20 R CB -0.378 29.912 30.300 -0.017 0.000 0.900 20 R HN 0.255 nan 8.270 nan 0.000 0.469 21 S N -1.490 114.206 115.700 -0.007 0.000 2.653 21 S HA -0.063 4.407 4.470 0.000 0.000 0.233 21 S C 1.196 175.807 174.600 0.019 0.000 0.970 21 S CA 0.499 58.696 58.200 -0.005 0.000 0.947 21 S CB -0.721 62.474 63.200 -0.009 0.000 0.771 21 S HN 0.497 nan 8.310 nan 0.000 0.538 22 C N -2.501 116.812 119.300 0.022 0.000 3.322 22 C HA 0.329 4.789 4.460 0.000 0.000 0.233 22 C C 1.094 176.093 174.990 0.016 0.000 2.488 22 C CA -0.126 58.905 59.018 0.022 0.000 1.184 22 C CB -0.386 27.375 27.740 0.034 0.000 1.410 22 C HN 0.284 nan 8.230 nan 0.000 0.670 23 E N 1.957 122.169 120.200 0.020 0.000 4.191 23 E HA 0.249 4.599 4.350 0.000 0.000 0.576 23 E C 0.669 177.274 176.600 0.008 0.000 0.354 23 E CA 0.432 56.840 56.400 0.013 0.000 3.711 23 E CB -0.320 29.389 29.700 0.016 0.000 2.371 23 E HN 0.536 nan 8.360 nan 0.000 0.331 24 K N -1.081 119.324 120.400 0.008 0.000 1.941 24 K HA -0.250 4.070 4.320 0.000 0.000 0.187 24 K C 0.684 177.283 176.600 -0.003 0.000 1.490 24 K CA 1.456 57.745 56.287 0.004 0.000 0.446 24 K CB -1.764 30.739 32.500 0.005 0.000 0.688 24 K HN 0.489 nan 8.250 nan 0.000 0.803 25 A N -0.478 122.340 122.820 -0.004 0.000 2.291 25 A HA 0.407 4.727 4.320 0.000 0.000 0.268 25 A C 1.853 179.431 177.584 -0.010 0.000 1.579 25 A CA 2.352 54.384 52.037 -0.008 0.000 0.854 25 A CB -1.262 17.735 19.000 -0.005 0.000 1.370 25 A HN 1.772 nan 8.150 nan 0.000 0.576 26 G N -1.772 107.022 108.800 -0.011 0.000 3.434 26 G HA2 -0.353 3.607 3.960 0.000 0.000 0.343 26 G HA3 -0.353 3.607 3.960 0.000 0.000 0.343 26 G C 1.418 176.303 174.900 -0.025 0.000 1.240 26 G CA 2.641 47.734 45.100 -0.012 0.000 0.996 26 G HN 2.157 nan 8.290 nan 0.000 0.650 27 V N 0.385 120.286 119.914 -0.022 0.000 3.140 27 V HA 0.250 4.370 4.120 0.000 0.000 0.269 27 V C 2.282 178.353 176.094 -0.039 0.000 1.149 27 V CA 2.746 65.028 62.300 -0.030 0.000 1.162 27 V CB -0.419 31.393 31.823 -0.019 0.000 0.756 27 V HN 0.929 nan 8.190 nan 0.000 0.523 28 L N -0.081 121.121 121.223 -0.034 0.000 2.590 28 L HA 0.551 4.891 4.340 0.000 0.000 0.181 28 L C 2.559 179.402 176.870 -0.045 0.000 1.134 28 L CA 1.112 55.930 54.840 -0.036 0.000 0.850 28 L CB -0.541 41.505 42.059 -0.022 0.000 1.172 28 L HN 0.090 nan 8.230 nan 0.000 0.498 29 A N -0.009 122.791 122.820 -0.034 0.000 1.986 29 A HA -0.303 4.018 4.320 0.000 0.000 0.220 29 A C 2.172 179.722 177.584 -0.058 0.000 1.171 29 A CA 2.180 54.197 52.037 -0.033 0.000 0.640 29 A CB -0.843 18.148 19.000 -0.016 0.000 0.811 29 A HN 0.704 nan 8.150 nan 0.000 0.451 30 E N -0.149 120.004 120.200 -0.079 0.000 2.072 30 E HA -0.111 4.239 4.350 0.000 0.000 0.191 30 E C 1.354 177.821 176.600 -0.222 0.000 0.985 30 E CA 1.619 57.929 56.400 -0.149 0.000 0.801 30 E CB -0.046 29.573 29.700 -0.135 0.000 0.750 30 E HN 0.381 nan 8.360 nan 0.000 0.452 31 V N 1.546 121.366 119.914 -0.155 0.000 3.608 31 V HA 0.031 4.151 4.120 0.000 0.000 0.269 31 V C 2.287 178.317 176.094 -0.107 0.000 1.245 31 V CA 0.310 62.519 62.300 -0.150 0.000 1.138 31 V CB -0.248 31.511 31.823 -0.107 0.000 0.841 31 V HN 0.192 nan 8.190 nan 0.000 0.451 32 R N 1.220 121.670 120.500 -0.084 0.000 2.117 32 R HA -0.097 4.244 4.340 0.000 0.000 0.243 32 R C 1.345 177.615 176.300 -0.049 0.000 1.143 32 R CA 1.403 57.471 56.100 -0.053 0.000 0.968 32 R CB 0.042 30.320 30.300 -0.037 0.000 0.863 32 R HN 0.430 nan 8.270 nan 0.000 0.444 33 R N 0.235 120.693 120.500 -0.069 0.000 2.919 33 R HA 0.171 4.511 4.340 0.000 0.000 0.260 33 R C -0.730 175.522 176.300 -0.079 0.000 1.067 33 R CA -0.859 55.213 56.100 -0.047 0.000 1.003 33 R CB 1.175 31.465 30.300 -0.018 0.000 1.192 33 R HN 0.040 nan 8.270 nan 0.000 0.488 34 R N 1.201 121.688 120.500 -0.022 0.000 2.545 34 R HA -0.114 4.226 4.340 0.000 0.000 0.269 34 R C -0.083 176.121 176.300 -0.160 0.000 0.970 34 R CA 0.573 56.674 56.100 0.001 0.000 1.096 34 R CB -0.016 30.358 30.300 0.123 0.000 0.889 34 R HN 0.424 nan 8.270 nan 0.000 0.422 35 E N 1.467 121.490 120.200 -0.295 0.000 3.368 35 E HA -0.076 4.274 4.350 0.000 0.000 0.320 35 E C 0.700 176.857 176.600 -0.738 0.000 1.507 35 E CA 0.498 56.476 56.400 -0.704 0.000 1.600 35 E CB -0.029 29.112 29.700 -0.933 0.000 1.117 35 E HN 0.682 nan 8.360 nan 0.000 0.726 36 F N -2.098 117.383 119.950 -0.783 0.000 2.537 36 F HA -0.014 4.513 4.527 0.000 0.000 0.277 36 F C 0.849 176.463 175.800 -0.310 0.000 1.013 36 F CA -0.176 57.578 58.000 -0.411 0.000 1.332 36 F CB 0.305 39.187 39.000 -0.197 0.000 1.108 36 F HN 0.412 nan 8.300 nan 0.000 0.679 37 Y N -0.585 119.836 120.300 0.203 0.000 2.769 37 Y HA -0.501 4.049 4.550 0.000 0.000 0.487 37 Y C 1.803 177.755 175.900 0.087 0.000 1.131 37 Y CA 1.628 59.793 58.100 0.108 0.000 2.888 37 Y CB -1.345 37.162 38.460 0.078 0.000 0.920 37 Y HN 0.227 nan 8.280 nan 0.000 0.553 38 E N 0.375 120.714 120.200 0.231 0.000 2.306 38 E HA 0.113 4.463 4.350 0.000 0.000 0.201 38 E C 1.518 178.133 176.600 0.024 0.000 0.874 38 E CA 1.041 57.507 56.400 0.111 0.000 0.972 38 E CB -0.079 29.677 29.700 0.093 0.000 0.957 38 E HN 0.256 nan 8.360 nan 0.000 0.492 39 K N 1.886 122.259 120.400 -0.046 0.000 2.173 39 K HA -0.094 4.227 4.320 0.000 0.000 0.207 39 K C -1.034 175.442 176.600 -0.207 0.000 1.046 39 K CA 1.928 58.050 56.287 -0.276 0.000 0.929 39 K CB -1.190 30.812 32.500 -0.829 0.000 0.720 39 K HN 0.369 nan 8.250 nan 0.000 0.453 40 P HA -0.122 nan 4.420 nan 0.000 0.213 40 P C 0.878 178.185 177.300 0.011 0.000 1.170 40 P CA 1.683 64.811 63.100 0.046 0.000 0.889 40 P CB -0.241 31.535 31.700 0.127 0.000 0.782 41 T N -3.144 111.421 114.554 0.019 0.000 3.139 41 T HA -0.035 4.315 4.350 0.000 0.000 0.267 41 T C 1.299 175.995 174.700 -0.006 0.000 1.164 41 T CA 1.671 63.778 62.100 0.012 0.000 1.075 41 T CB -1.167 67.715 68.868 0.023 0.000 0.904 41 T HN 0.367 nan 8.240 nan 0.000 0.540 42 T N -1.061 113.476 114.554 -0.028 0.000 3.422 42 T HA 0.240 4.590 4.350 0.000 0.000 0.179 42 T C 1.421 176.082 174.700 -0.065 0.000 0.946 42 T CA 0.282 62.357 62.100 -0.041 0.000 1.025 42 T CB -0.174 68.668 68.868 -0.043 0.000 1.298 42 T HN 0.120 nan 8.240 nan 0.000 0.312 43 E N 1.622 121.755 120.200 -0.112 0.000 2.108 43 E HA -0.243 4.107 4.350 0.000 0.000 0.203 43 E C 2.235 178.768 176.600 -0.111 0.000 1.022 43 E CA 1.786 58.098 56.400 -0.145 0.000 0.823 43 E CB -0.247 29.289 29.700 -0.273 0.000 0.744 43 E HN 0.344 nan 8.360 nan 0.000 0.456 44 R N 0.193 120.633 120.500 -0.100 0.000 2.115 44 R HA 0.070 4.410 4.340 0.000 0.000 0.230 44 R C 1.707 177.996 176.300 -0.018 0.000 1.111 44 R CA 1.329 57.408 56.100 -0.034 0.000 0.976 44 R CB -0.085 30.225 30.300 0.016 0.000 0.870 44 R HN 0.130 nan 8.270 nan 0.000 0.445 45 K N 0.238 120.625 120.400 -0.021 0.000 2.476 45 K HA 0.104 4.425 4.320 0.000 0.000 0.196 45 K C 0.756 177.346 176.600 -0.017 0.000 1.025 45 K CA 0.181 56.461 56.287 -0.013 0.000 1.138 45 K CB 0.343 32.838 32.500 -0.008 0.000 0.860 45 K HN 0.092 nan 8.250 nan 0.000 0.515 46 R N -0.609 119.876 120.500 -0.025 0.000 2.397 46 R HA 0.180 4.520 4.340 0.000 0.000 0.241 46 R C 1.713 178.002 176.300 -0.019 0.000 0.914 46 R CA 0.097 56.182 56.100 -0.024 0.000 1.071 46 R CB 0.428 30.707 30.300 -0.035 0.000 1.116 46 R HN 0.054 nan 8.270 nan 0.000 0.524 47 A N 2.392 125.203 122.820 -0.015 0.000 1.969 47 A HA -0.211 4.109 4.320 0.000 0.000 0.218 47 A C 2.049 179.629 177.584 -0.006 0.000 1.169 47 A CA 1.459 53.491 52.037 -0.009 0.000 0.635 47 A CB -0.196 18.802 19.000 -0.003 0.000 0.810 47 A HN 0.327 nan 8.150 nan 0.000 0.445 48 K N -0.151 120.246 120.400 -0.006 0.000 2.211 48 K HA 0.157 4.477 4.320 0.000 0.000 0.203 48 K C 1.737 178.333 176.600 -0.006 0.000 1.050 48 K CA 1.267 57.551 56.287 -0.004 0.000 0.945 48 K CB -0.471 32.027 32.500 -0.003 0.000 0.732 48 K HN 0.203 nan 8.250 nan 0.000 0.451 49 A N 0.692 123.507 122.820 -0.008 0.000 2.186 49 A HA -0.114 4.206 4.320 0.000 0.000 0.219 49 A C 2.161 179.740 177.584 -0.008 0.000 1.159 49 A CA 1.753 53.785 52.037 -0.008 0.000 0.680 49 A CB -0.467 18.526 19.000 -0.011 0.000 0.787 49 A HN 0.493 nan 8.150 nan 0.000 0.467 50 S N -2.119 113.576 115.700 -0.007 0.000 2.613 50 S HA 0.372 4.842 4.470 0.000 0.000 0.235 50 S C 1.956 176.553 174.600 -0.004 0.000 1.073 50 S CA 0.906 59.103 58.200 -0.006 0.000 0.899 50 S CB -0.216 62.980 63.200 -0.007 0.000 0.818 50 S HN 0.689 nan 8.310 nan 0.000 0.484 51 A N 1.022 123.839 122.820 -0.004 0.000 1.929 51 A HA 0.108 4.428 4.320 0.000 0.000 0.216 51 A C 2.156 179.738 177.584 -0.002 0.000 1.176 51 A CA 1.404 53.439 52.037 -0.002 0.000 0.628 51 A CB -1.098 17.901 19.000 -0.002 0.000 0.816 51 A HN 0.536 nan 8.150 nan 0.000 0.444 52 V N -1.366 118.546 119.914 -0.003 0.000 2.688 52 V HA -0.033 4.088 4.120 0.000 0.000 0.256 52 V C 0.734 176.826 176.094 -0.003 0.000 1.084 52 V CA 2.007 64.305 62.300 -0.003 0.000 1.103 52 V CB -0.443 31.378 31.823 -0.003 0.000 0.688 52 V HN 0.514 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.398 120.400 -0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543