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 2qow_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 0.000 175.918 176.117 -0.332 0.000 1.063 3 I CA 0.000 61.096 61.300 -0.340 0.000 1.566 3 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 4 K N 2.007 122.163 120.400 -0.407 0.000 2.118 4 K HA 0.871 5.191 4.320 -0.000 0.000 0.254 4 K C -1.240 175.206 176.600 -0.257 0.000 0.961 4 K CA -0.732 55.405 56.287 -0.250 0.000 0.876 4 K CB 2.601 34.997 32.500 -0.172 0.000 1.077 4 K HN 0.274 nan 8.250 nan 0.000 0.440 5 V N 4.085 123.927 119.914 -0.120 0.000 2.567 5 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 5 V C -1.101 174.990 176.094 -0.004 0.000 1.047 5 V CA -0.758 61.514 62.300 -0.047 0.000 0.880 5 V CB 1.576 33.401 31.823 0.002 0.000 1.009 5 V HN 0.818 nan 8.190 nan 0.000 0.429 6 R N 3.868 124.377 120.500 0.015 0.000 2.531 6 R HA 0.500 4.840 4.340 -0.000 0.000 0.293 6 R C -1.235 175.101 176.300 0.060 0.000 1.124 6 R CA -0.389 55.726 56.100 0.026 0.000 0.945 6 R CB 1.787 32.088 30.300 0.001 0.000 1.195 6 R HN 0.782 nan 8.270 nan 0.000 0.433 7 E N 2.719 122.976 120.200 0.095 0.000 2.227 7 E HA 0.160 4.510 4.350 -0.000 0.000 0.268 7 E C -0.940 175.684 176.600 0.040 0.000 0.907 7 E CA -1.106 55.392 56.400 0.162 0.000 0.786 7 E CB 2.179 32.130 29.700 0.419 0.000 1.191 7 E HN 0.502 nan 8.360 nan 0.000 0.411 8 N N 1.513 120.246 118.700 0.055 0.000 2.513 8 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 8 N C -0.929 174.456 175.510 -0.207 0.000 1.189 8 N CA 0.077 53.099 53.050 -0.047 0.000 0.975 8 N CB 0.600 39.095 38.487 0.013 0.000 1.157 8 N HN 0.539 nan 8.380 nan 0.000 0.465 9 E N 0.607 120.649 120.200 -0.264 0.000 7.423 9 E HA -0.122 4.228 4.350 -0.000 0.000 0.390 9 E C -2.631 173.425 176.600 -0.905 0.000 0.628 9 E CA -0.145 56.031 56.400 -0.373 0.000 1.042 9 E CB -0.376 29.228 29.700 -0.160 0.000 0.940 9 E HN 0.479 nan 8.360 nan 0.000 0.271 10 P HA 0.134 nan 4.420 nan 0.000 0.271 10 P C 0.048 177.061 177.300 -0.478 0.000 1.220 10 P CA 0.169 62.926 63.100 -0.572 0.000 0.768 10 P CB 0.031 31.586 31.700 -0.241 0.000 0.848 11 F N -0.765 119.189 119.950 0.005 0.000 3.142 11 F HA 0.229 4.756 4.527 -0.000 0.000 0.376 11 F C -0.091 175.713 175.800 0.007 0.000 1.161 11 F CA -1.295 56.709 58.000 0.006 0.000 0.988 11 F CB -1.483 37.522 39.000 0.007 0.000 1.457 11 F HN 0.206 nan 8.300 nan 0.000 0.516 12 D N 2.282 122.879 120.400 0.329 0.000 3.003 12 D HA -0.171 4.469 4.640 -0.000 0.000 0.223 12 D C -0.731 175.694 176.300 0.208 0.000 1.204 12 D CA 0.744 54.872 54.000 0.214 0.000 0.828 12 D CB -0.417 40.448 40.800 0.108 0.000 0.918 12 D HN 0.358 nan 8.370 nan 0.000 0.401 13 V N 2.328 122.390 119.914 0.248 0.000 2.444 13 V HA 0.757 4.877 4.120 -0.000 0.000 0.294 13 V C 1.380 177.526 176.094 0.087 0.000 1.022 13 V CA 0.223 62.579 62.300 0.093 0.000 0.850 13 V CB 1.266 33.050 31.823 -0.066 0.000 0.992 13 V HN 0.489 nan 8.190 nan 0.000 0.426 14 A N 6.268 129.122 122.820 0.057 0.000 1.842 14 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 14 A C 1.543 179.164 177.584 0.063 0.000 1.206 14 A CA 1.887 53.957 52.037 0.055 0.000 0.630 14 A CB -0.599 18.425 19.000 0.040 0.000 0.839 14 A HN 1.361 nan 8.150 nan 0.000 0.447 15 L N -2.282 118.971 121.223 0.049 0.000 4.001 15 L HA -0.234 4.106 4.340 -0.000 0.000 0.413 15 L C 1.447 178.380 176.870 0.106 0.000 1.185 15 L CA 1.114 55.995 54.840 0.069 0.000 0.963 15 L CB -1.429 40.682 42.059 0.086 0.000 1.976 15 L HN 0.689 nan 8.230 nan 0.000 0.939 16 R N 0.290 120.838 120.500 0.080 0.000 2.189 16 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 16 R C 1.951 178.314 176.300 0.104 0.000 1.092 16 R CA 0.853 57.005 56.100 0.087 0.000 0.989 16 R CB 0.006 30.340 30.300 0.055 0.000 0.876 16 R HN 0.270 nan 8.270 nan 0.000 0.457 17 R N -0.582 119.963 120.500 0.076 0.000 2.316 17 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 17 R C 1.428 177.769 176.300 0.068 0.000 1.137 17 R CA 0.801 56.929 56.100 0.046 0.000 1.012 17 R CB -0.658 29.642 30.300 -0.001 0.000 0.859 17 R HN 0.265 nan 8.270 nan 0.000 0.474 18 F N 1.449 121.400 119.950 0.002 0.000 2.365 18 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 18 F C 1.767 177.569 175.800 0.003 0.000 1.090 18 F CA 1.140 59.142 58.000 0.003 0.000 1.408 18 F CB 0.138 39.141 39.000 0.005 0.000 1.060 18 F HN -0.153 nan 8.300 nan 0.000 0.534 19 K N 0.246 120.788 120.400 0.236 0.000 2.025 19 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 19 K C 1.963 178.624 176.600 0.102 0.000 1.049 19 K CA 1.375 57.749 56.287 0.145 0.000 0.933 19 K CB -0.231 32.320 32.500 0.086 0.000 0.714 19 K HN 0.077 nan 8.250 nan 0.000 0.438 20 R N 0.132 120.673 120.500 0.068 0.000 2.148 20 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 20 R C 2.109 178.422 176.300 0.022 0.000 1.088 20 R CA 1.151 57.273 56.100 0.036 0.000 0.985 20 R CB -0.770 29.541 30.300 0.018 0.000 0.880 20 R HN 0.280 nan 8.270 nan 0.000 0.451 21 S N -0.780 114.924 115.700 0.007 0.000 2.493 21 S HA -0.149 4.321 4.470 -0.000 0.000 0.243 21 S C 1.386 175.989 174.600 0.004 0.000 0.991 21 S CA 0.904 59.074 58.200 -0.049 0.000 0.957 21 S CB -0.565 62.512 63.200 -0.206 0.000 0.756 21 S HN 0.511 nan 8.310 nan 0.000 0.521 22 C N -1.773 117.564 119.300 0.061 0.000 3.281 22 C HA 0.516 4.976 4.460 -0.000 0.000 0.170 22 C C 1.290 176.315 174.990 0.057 0.000 2.628 22 C CA -0.358 58.703 59.018 0.071 0.000 0.990 22 C CB -0.309 27.506 27.740 0.125 0.000 1.264 22 C HN 0.266 nan 8.230 nan 0.000 0.702 23 E N 1.132 121.372 120.200 0.067 0.000 4.145 23 E HA 0.295 4.645 4.350 -0.000 0.000 0.483 23 E C 0.187 176.810 176.600 0.039 0.000 0.739 23 E CA 0.083 56.509 56.400 0.044 0.000 2.968 23 E CB -0.165 29.558 29.700 0.038 0.000 2.129 23 E HN 0.437 nan 8.360 nan 0.000 0.614 24 K N -1.109 119.308 120.400 0.030 0.000 2.147 24 K HA -0.218 4.102 4.320 -0.000 0.000 0.295 24 K C 0.057 176.668 176.600 0.017 0.000 1.670 24 K CA 1.213 57.514 56.287 0.024 0.000 0.554 24 K CB -1.699 30.820 32.500 0.032 0.000 0.875 24 K HN 0.579 nan 8.250 nan 0.000 0.734 25 A N 0.033 122.862 122.820 0.016 0.000 2.504 25 A HA 0.380 4.700 4.320 -0.000 0.000 0.242 25 A C 1.761 179.354 177.584 0.015 0.000 1.100 25 A CA 2.586 54.630 52.037 0.013 0.000 0.786 25 A CB -0.760 18.247 19.000 0.013 0.000 1.050 25 A HN 1.805 nan 8.150 nan 0.000 0.512 26 G N -1.700 107.110 108.800 0.016 0.000 2.609 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.235 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.235 26 G C 0.923 175.837 174.900 0.024 0.000 1.177 26 G CA 1.131 46.245 45.100 0.023 0.000 0.707 26 G HN 1.503 nan 8.290 nan 0.000 0.513 27 V N 0.838 120.762 119.914 0.016 0.000 3.565 27 V HA 0.440 4.560 4.120 -0.000 0.000 0.260 27 V C 2.239 178.330 176.094 -0.004 0.000 1.231 27 V CA 1.469 63.776 62.300 0.011 0.000 1.100 27 V CB 0.708 32.540 31.823 0.015 0.000 0.807 27 V HN 0.435 nan 8.190 nan 0.000 0.454 28 L N 0.241 121.461 121.223 -0.005 0.000 2.347 28 L HA 0.303 4.643 4.340 -0.000 0.000 0.196 28 L C 2.426 179.280 176.870 -0.026 0.000 1.072 28 L CA 1.204 56.035 54.840 -0.015 0.000 0.817 28 L CB -0.256 41.799 42.059 -0.007 0.000 1.029 28 L HN 0.249 nan 8.230 nan 0.000 0.478 29 A N -0.615 122.195 122.820 -0.015 0.000 2.234 29 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 29 A C 1.927 179.489 177.584 -0.036 0.000 1.167 29 A CA 1.614 53.640 52.037 -0.018 0.000 0.698 29 A CB -0.513 18.486 19.000 -0.002 0.000 0.779 29 A HN 0.599 nan 8.150 nan 0.000 0.475 30 E N -0.870 119.302 120.200 -0.046 0.000 2.474 30 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 30 E C 0.817 177.299 176.600 -0.196 0.000 1.041 30 E CA 0.398 56.742 56.400 -0.094 0.000 0.874 30 E CB 0.273 29.959 29.700 -0.022 0.000 0.914 30 E HN 0.391 nan 8.360 nan 0.000 0.498 31 V N 0.066 119.901 119.914 -0.132 0.000 3.621 31 V HA 0.061 4.181 4.120 -0.000 0.000 0.263 31 V C 1.762 177.788 176.094 -0.114 0.000 1.272 31 V CA 0.112 62.329 62.300 -0.138 0.000 1.080 31 V CB -0.029 31.742 31.823 -0.086 0.000 0.816 31 V HN 0.136 nan 8.190 nan 0.000 0.451 32 R N 0.478 120.925 120.500 -0.089 0.000 2.154 32 R HA -0.120 4.220 4.340 -0.000 0.000 0.248 32 R C 1.564 177.821 176.300 -0.070 0.000 1.155 32 R CA 1.301 57.363 56.100 -0.064 0.000 0.979 32 R CB -0.101 30.171 30.300 -0.046 0.000 0.869 32 R HN 0.431 nan 8.270 nan 0.000 0.452 33 R N 0.008 120.444 120.500 -0.108 0.000 3.151 33 R HA 0.228 4.568 4.340 -0.000 0.000 0.231 33 R C -0.146 176.071 176.300 -0.139 0.000 1.511 33 R CA -0.960 55.080 56.100 -0.100 0.000 1.047 33 R CB 0.728 30.975 30.300 -0.088 0.000 1.565 33 R HN -0.036 nan 8.270 nan 0.000 0.513 34 R N 0.943 121.381 120.500 -0.104 0.000 3.127 34 R HA -0.043 4.297 4.340 -0.000 0.000 0.290 34 R C 0.882 177.005 176.300 -0.296 0.000 1.089 34 R CA 0.245 56.289 56.100 -0.093 0.000 1.188 34 R CB -0.098 30.237 30.300 0.058 0.000 1.175 34 R HN 0.439 nan 8.270 nan 0.000 0.550 35 E N -0.636 119.355 120.200 -0.349 0.000 1.964 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.203 35 E C 0.937 177.058 176.600 -0.797 0.000 0.952 35 E CA 1.821 57.873 56.400 -0.580 0.000 0.892 35 E CB -0.148 29.181 29.700 -0.619 0.000 0.831 35 E HN 0.649 nan 8.360 nan 0.000 0.548 36 F N -4.363 114.930 119.950 -1.096 0.000 1.693 36 F HA -0.102 4.425 4.527 -0.000 0.000 0.278 36 F C 0.309 175.781 175.800 -0.547 0.000 1.207 36 F CA 0.168 57.803 58.000 -0.608 0.000 1.296 36 F CB 0.415 39.238 39.000 -0.295 0.000 1.903 36 F HN 0.146 nan 8.300 nan 0.000 0.221 37 Y N -0.256 120.176 120.300 0.219 0.000 2.745 37 Y HA -0.500 4.050 4.550 -0.000 0.000 0.477 37 Y C 1.702 177.642 175.900 0.067 0.000 1.099 37 Y CA 1.748 59.913 58.100 0.109 0.000 2.900 37 Y CB -1.585 36.924 38.460 0.081 0.000 1.080 37 Y HN 0.225 nan 8.280 nan 0.000 0.599 38 E N 0.768 121.116 120.200 0.247 0.000 2.290 38 E HA 0.086 4.436 4.350 -0.000 0.000 0.197 38 E C 1.541 178.150 176.600 0.015 0.000 0.948 38 E CA 1.204 57.668 56.400 0.105 0.000 0.895 38 E CB -0.069 29.694 29.700 0.104 0.000 0.865 38 E HN 0.510 nan 8.360 nan 0.000 0.486 39 K N 1.534 121.952 120.400 0.029 0.000 2.127 39 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 39 K C -0.857 175.529 176.600 -0.357 0.000 1.047 39 K CA 2.042 58.271 56.287 -0.096 0.000 0.927 39 K CB -1.081 31.445 32.500 0.043 0.000 0.716 39 K HN 0.318 nan 8.250 nan 0.000 0.450 40 P HA -0.105 nan 4.420 nan 0.000 0.214 40 P C 0.772 177.923 177.300 -0.249 0.000 1.162 40 P CA 1.474 64.255 63.100 -0.531 0.000 0.871 40 P CB -0.133 31.312 31.700 -0.425 0.000 0.783 41 T N -0.756 113.715 114.554 -0.138 0.000 3.118 41 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 41 T C 1.361 176.015 174.700 -0.077 0.000 1.166 41 T CA 1.822 63.875 62.100 -0.078 0.000 1.073 41 T CB -0.763 68.084 68.868 -0.034 0.000 0.884 41 T HN 0.453 nan 8.240 nan 0.000 0.550 42 T N -0.806 113.684 114.554 -0.106 0.000 3.359 42 T HA 0.230 4.580 4.350 -0.000 0.000 0.160 42 T C 1.409 176.045 174.700 -0.106 0.000 0.924 42 T CA 0.060 62.110 62.100 -0.083 0.000 0.951 42 T CB -0.133 68.701 68.868 -0.057 0.000 1.404 42 T HN 0.039 nan 8.240 nan 0.000 0.309 43 E N 1.433 121.560 120.200 -0.121 0.000 2.164 43 E HA -0.253 4.097 4.350 -0.000 0.000 0.206 43 E C 2.212 178.725 176.600 -0.144 0.000 1.032 43 E CA 1.720 58.048 56.400 -0.120 0.000 0.832 43 E CB -0.140 29.480 29.700 -0.133 0.000 0.742 43 E HN 0.360 nan 8.360 nan 0.000 0.460 44 R N -0.296 120.072 120.500 -0.219 0.000 2.100 44 R HA 0.159 4.499 4.340 -0.000 0.000 0.220 44 R C 1.768 177.999 176.300 -0.116 0.000 1.091 44 R CA 1.152 57.137 56.100 -0.193 0.000 0.986 44 R CB 0.061 30.188 30.300 -0.287 0.000 0.888 44 R HN 0.013 nan 8.270 nan 0.000 0.444 45 K N 0.069 120.405 120.400 -0.107 0.000 2.458 45 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 45 K C 1.198 177.767 176.600 -0.053 0.000 1.024 45 K CA 0.191 56.436 56.287 -0.069 0.000 1.108 45 K CB 0.312 32.775 32.500 -0.062 0.000 0.846 45 K HN 0.058 nan 8.250 nan 0.000 0.518 46 R N -0.414 120.053 120.500 -0.056 0.000 2.246 46 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 46 R C 1.942 178.222 176.300 -0.033 0.000 0.984 46 R CA 0.451 56.527 56.100 -0.040 0.000 1.015 46 R CB 0.127 30.403 30.300 -0.040 0.000 0.930 46 R HN 0.064 nan 8.270 nan 0.000 0.475 47 A N 2.225 125.023 122.820 -0.036 0.000 2.131 47 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 47 A C 2.028 179.598 177.584 -0.022 0.000 1.158 47 A CA 1.634 53.655 52.037 -0.027 0.000 0.665 47 A CB -0.294 18.688 19.000 -0.029 0.000 0.795 47 A HN 0.340 nan 8.150 nan 0.000 0.460 48 K N -0.223 120.163 120.400 -0.024 0.000 2.103 48 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 48 K C 1.847 178.437 176.600 -0.016 0.000 1.052 48 K CA 1.257 57.532 56.287 -0.019 0.000 0.945 48 K CB -0.481 32.008 32.500 -0.019 0.000 0.722 48 K HN 0.171 nan 8.250 nan 0.000 0.443 49 A N 0.494 123.304 122.820 -0.017 0.000 2.076 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 49 A C 2.198 179.774 177.584 -0.012 0.000 1.160 49 A CA 1.877 53.906 52.037 -0.014 0.000 0.653 49 A CB -0.579 18.412 19.000 -0.015 0.000 0.801 49 A HN 0.481 nan 8.150 nan 0.000 0.455 50 S N -1.748 113.944 115.700 -0.013 0.000 2.527 50 S HA 0.334 4.804 4.470 -0.000 0.000 0.227 50 S C 1.974 176.568 174.600 -0.010 0.000 1.059 50 S CA 0.804 58.997 58.200 -0.011 0.000 0.919 50 S CB -0.229 62.965 63.200 -0.011 0.000 0.805 50 S HN 0.726 nan 8.310 nan 0.000 0.500 51 A N 0.946 123.759 122.820 -0.012 0.000 2.125 51 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 51 A C 2.129 179.707 177.584 -0.010 0.000 1.156 51 A CA 1.341 53.372 52.037 -0.011 0.000 0.671 51 A CB -0.909 18.084 19.000 -0.012 0.000 0.794 51 A HN 0.490 nan 8.150 nan 0.000 0.459 52 V N -1.395 118.513 119.914 -0.009 0.000 2.720 52 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 52 V C 0.848 176.938 176.094 -0.007 0.000 1.082 52 V CA 2.296 64.591 62.300 -0.008 0.000 1.101 52 V CB -0.537 31.281 31.823 -0.008 0.000 0.693 52 V HN 0.650 nan 8.190 nan 0.000 0.479 53 K N 0.000 120.396 120.400 -0.007 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 53 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543