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 2qou_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 0.000 175.916 176.117 -0.335 0.000 1.063 3 I CA 0.000 61.090 61.300 -0.350 0.000 1.566 3 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 4 K N 2.034 122.188 120.400 -0.410 0.000 2.118 4 K HA 0.876 5.197 4.320 0.000 0.000 0.254 4 K C -1.248 175.200 176.600 -0.253 0.000 0.961 4 K CA -0.753 55.384 56.287 -0.249 0.000 0.876 4 K CB 2.607 35.004 32.500 -0.171 0.000 1.077 4 K HN 0.276 nan 8.250 nan 0.000 0.440 5 V N 4.058 123.902 119.914 -0.117 0.000 2.567 5 V HA 0.417 4.537 4.120 0.000 0.000 0.298 5 V C -1.106 174.987 176.094 -0.002 0.000 1.047 5 V CA -0.759 61.515 62.300 -0.043 0.000 0.880 5 V CB 1.582 33.409 31.823 0.007 0.000 1.009 5 V HN 0.816 nan 8.190 nan 0.000 0.429 6 R N 3.862 124.373 120.500 0.018 0.000 2.531 6 R HA 0.495 4.835 4.340 0.000 0.000 0.293 6 R C -1.230 175.107 176.300 0.060 0.000 1.124 6 R CA -0.381 55.735 56.100 0.027 0.000 0.945 6 R CB 1.801 32.102 30.300 0.002 0.000 1.195 6 R HN 0.792 nan 8.270 nan 0.000 0.433 7 E N 2.674 122.930 120.200 0.093 0.000 2.227 7 E HA 0.167 4.517 4.350 0.000 0.000 0.268 7 E C -0.939 175.682 176.600 0.034 0.000 0.907 7 E CA -1.118 55.376 56.400 0.157 0.000 0.786 7 E CB 2.154 32.099 29.700 0.409 0.000 1.191 7 E HN 0.493 nan 8.360 nan 0.000 0.411 8 N N 1.446 120.176 118.700 0.050 0.000 2.513 8 N HA 0.060 4.800 4.740 0.000 0.000 0.274 8 N C -0.964 174.420 175.510 -0.211 0.000 1.189 8 N CA 0.062 53.082 53.050 -0.050 0.000 0.975 8 N CB 0.612 39.106 38.487 0.011 0.000 1.157 8 N HN 0.546 nan 8.380 nan 0.000 0.465 9 E N 0.630 120.671 120.200 -0.265 0.000 7.423 9 E HA -0.121 4.229 4.350 0.000 0.000 0.390 9 E C -2.630 173.430 176.600 -0.899 0.000 0.628 9 E CA -0.151 56.025 56.400 -0.373 0.000 1.042 9 E CB -0.374 29.230 29.700 -0.161 0.000 0.940 9 E HN 0.478 nan 8.360 nan 0.000 0.271 10 P HA 0.131 nan 4.420 nan 0.000 0.271 10 P C 0.039 177.058 177.300 -0.468 0.000 1.220 10 P CA 0.170 62.931 63.100 -0.564 0.000 0.768 10 P CB 0.025 31.582 31.700 -0.238 0.000 0.848 11 F N -0.719 119.234 119.950 0.006 0.000 3.142 11 F HA 0.234 4.761 4.527 0.000 0.000 0.376 11 F C -0.080 175.725 175.800 0.007 0.000 1.161 11 F CA -1.309 56.695 58.000 0.006 0.000 0.988 11 F CB -1.462 37.543 39.000 0.007 0.000 1.457 11 F HN 0.201 nan 8.300 nan 0.000 0.516 12 D N 2.291 122.888 120.400 0.328 0.000 3.003 12 D HA -0.174 4.466 4.640 0.000 0.000 0.223 12 D C -0.721 175.705 176.300 0.209 0.000 1.204 12 D CA 0.722 54.851 54.000 0.214 0.000 0.828 12 D CB -0.425 40.440 40.800 0.109 0.000 0.918 12 D HN 0.349 nan 8.370 nan 0.000 0.401 13 V N 2.272 122.337 119.914 0.252 0.000 2.407 13 V HA 0.749 4.869 4.120 0.000 0.000 0.291 13 V C 1.390 177.538 176.094 0.090 0.000 1.018 13 V CA 0.223 62.581 62.300 0.096 0.000 0.842 13 V CB 1.263 33.047 31.823 -0.065 0.000 0.996 13 V HN 0.482 nan 8.190 nan 0.000 0.426 14 A N 6.283 129.138 122.820 0.058 0.000 1.842 14 A HA -0.050 4.270 4.320 0.000 0.000 0.217 14 A C 1.540 179.162 177.584 0.064 0.000 1.206 14 A CA 1.871 53.941 52.037 0.056 0.000 0.630 14 A CB -0.588 18.437 19.000 0.041 0.000 0.839 14 A HN 1.343 nan 8.150 nan 0.000 0.447 15 L N -2.261 118.992 121.223 0.051 0.000 4.001 15 L HA -0.235 4.105 4.340 0.000 0.000 0.413 15 L C 1.451 178.385 176.870 0.108 0.000 1.185 15 L CA 1.112 55.994 54.840 0.070 0.000 0.963 15 L CB -1.429 40.683 42.059 0.088 0.000 1.976 15 L HN 0.687 nan 8.230 nan 0.000 0.939 16 R N 0.294 120.843 120.500 0.081 0.000 2.189 16 R HA -0.040 4.300 4.340 0.000 0.000 0.223 16 R C 1.956 178.319 176.300 0.105 0.000 1.092 16 R CA 0.870 57.023 56.100 0.088 0.000 0.989 16 R CB 0.007 30.341 30.300 0.056 0.000 0.876 16 R HN 0.272 nan 8.270 nan 0.000 0.457 17 R N -0.553 119.992 120.500 0.075 0.000 2.332 17 R HA -0.176 4.164 4.340 0.000 0.000 0.239 17 R C 1.445 177.786 176.300 0.068 0.000 1.160 17 R CA 0.818 56.945 56.100 0.045 0.000 1.020 17 R CB -0.672 29.627 30.300 -0.002 0.000 0.859 17 R HN 0.265 nan 8.270 nan 0.000 0.478 18 F N 1.449 121.400 119.950 0.002 0.000 2.365 18 F HA -0.132 4.395 4.527 0.000 0.000 0.300 18 F C 1.756 177.558 175.800 0.003 0.000 1.090 18 F CA 1.135 59.137 58.000 0.003 0.000 1.408 18 F CB 0.135 39.138 39.000 0.005 0.000 1.060 18 F HN -0.153 nan 8.300 nan 0.000 0.534 19 K N 0.241 120.782 120.400 0.236 0.000 2.025 19 K HA -0.112 4.208 4.320 0.000 0.000 0.207 19 K C 1.956 178.618 176.600 0.103 0.000 1.049 19 K CA 1.366 57.739 56.287 0.144 0.000 0.933 19 K CB -0.237 32.314 32.500 0.085 0.000 0.714 19 K HN 0.083 nan 8.250 nan 0.000 0.438 20 R N 0.118 120.660 120.500 0.070 0.000 2.153 20 R HA 0.021 4.361 4.340 0.000 0.000 0.218 20 R C 2.097 178.412 176.300 0.024 0.000 1.072 20 R CA 1.122 57.244 56.100 0.037 0.000 0.990 20 R CB -0.733 29.578 30.300 0.019 0.000 0.889 20 R HN 0.275 nan 8.270 nan 0.000 0.452 21 S N -0.810 114.897 115.700 0.012 0.000 2.493 21 S HA -0.143 4.327 4.470 0.000 0.000 0.243 21 S C 1.355 175.961 174.600 0.011 0.000 0.991 21 S CA 0.904 59.078 58.200 -0.043 0.000 0.957 21 S CB -0.533 62.549 63.200 -0.196 0.000 0.756 21 S HN 0.502 nan 8.310 nan 0.000 0.521 22 C N -1.751 117.589 119.300 0.066 0.000 3.281 22 C HA 0.509 4.969 4.460 0.000 0.000 0.170 22 C C 1.287 176.312 174.990 0.058 0.000 2.628 22 C CA -0.371 58.691 59.018 0.074 0.000 0.990 22 C CB -0.321 27.495 27.740 0.127 0.000 1.264 22 C HN 0.271 nan 8.230 nan 0.000 0.702 23 E N 1.131 121.371 120.200 0.067 0.000 4.145 23 E HA 0.297 4.647 4.350 0.000 0.000 0.483 23 E C 0.188 176.812 176.600 0.039 0.000 0.739 23 E CA 0.071 56.497 56.400 0.044 0.000 2.968 23 E CB -0.154 29.569 29.700 0.038 0.000 2.129 23 E HN 0.425 nan 8.360 nan 0.000 0.614 24 K N -1.090 119.327 120.400 0.030 0.000 2.147 24 K HA -0.218 4.102 4.320 0.000 0.000 0.295 24 K C 0.052 176.663 176.600 0.017 0.000 1.670 24 K CA 1.222 57.523 56.287 0.024 0.000 0.554 24 K CB -1.705 30.814 32.500 0.032 0.000 0.875 24 K HN 0.579 nan 8.250 nan 0.000 0.734 25 A N 0.048 122.878 122.820 0.017 0.000 2.455 25 A HA 0.386 4.706 4.320 0.000 0.000 0.244 25 A C 1.747 179.340 177.584 0.016 0.000 1.099 25 A CA 2.541 54.586 52.037 0.013 0.000 0.786 25 A CB -0.710 18.297 19.000 0.013 0.000 1.051 25 A HN 1.795 nan 8.150 nan 0.000 0.508 26 G N -1.637 107.173 108.800 0.016 0.000 2.609 26 G HA2 -0.309 3.651 3.960 0.000 0.000 0.235 26 G HA3 -0.309 3.651 3.960 0.000 0.000 0.235 26 G C 0.910 175.824 174.900 0.024 0.000 1.177 26 G CA 1.105 46.219 45.100 0.023 0.000 0.707 26 G HN 1.500 nan 8.290 nan 0.000 0.513 27 V N 0.832 120.756 119.914 0.017 0.000 3.565 27 V HA 0.444 4.564 4.120 0.000 0.000 0.260 27 V C 2.224 178.315 176.094 -0.004 0.000 1.231 27 V CA 1.448 63.755 62.300 0.012 0.000 1.100 27 V CB 0.726 32.558 31.823 0.015 0.000 0.807 27 V HN 0.434 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 0.307 4.647 4.340 0.000 0.000 0.196 28 L C 2.418 179.273 176.870 -0.026 0.000 1.072 28 L CA 1.203 56.034 54.840 -0.015 0.000 0.817 28 L CB -0.244 41.811 42.059 -0.007 0.000 1.029 28 L HN 0.249 nan 8.230 nan 0.000 0.478 29 A N -0.616 122.195 122.820 -0.015 0.000 2.234 29 A HA -0.239 4.081 4.320 0.000 0.000 0.216 29 A C 1.922 179.485 177.584 -0.036 0.000 1.167 29 A CA 1.590 53.616 52.037 -0.019 0.000 0.698 29 A CB -0.509 18.490 19.000 -0.002 0.000 0.779 29 A HN 0.599 nan 8.150 nan 0.000 0.475 30 E N -0.857 119.315 120.200 -0.046 0.000 2.474 30 E HA 0.093 4.443 4.350 0.000 0.000 0.194 30 E C 0.814 177.297 176.600 -0.195 0.000 1.041 30 E CA 0.399 56.743 56.400 -0.094 0.000 0.874 30 E CB 0.274 29.960 29.700 -0.022 0.000 0.914 30 E HN 0.390 nan 8.360 nan 0.000 0.498 31 V N 0.046 119.881 119.914 -0.132 0.000 3.621 31 V HA 0.060 4.180 4.120 0.000 0.000 0.263 31 V C 1.771 177.797 176.094 -0.114 0.000 1.272 31 V CA 0.112 62.329 62.300 -0.138 0.000 1.080 31 V CB -0.034 31.738 31.823 -0.086 0.000 0.816 31 V HN 0.135 nan 8.190 nan 0.000 0.451 32 R N 0.499 120.946 120.500 -0.088 0.000 2.174 32 R HA -0.127 4.213 4.340 0.000 0.000 0.253 32 R C 1.551 177.809 176.300 -0.070 0.000 1.165 32 R CA 1.326 57.388 56.100 -0.064 0.000 0.984 32 R CB -0.111 30.161 30.300 -0.047 0.000 0.873 32 R HN 0.431 nan 8.270 nan 0.000 0.456 33 R N -0.002 120.434 120.500 -0.108 0.000 3.151 33 R HA 0.228 4.568 4.340 0.000 0.000 0.231 33 R C -0.157 176.059 176.300 -0.139 0.000 1.511 33 R CA -0.970 55.070 56.100 -0.099 0.000 1.047 33 R CB 0.751 30.999 30.300 -0.088 0.000 1.565 33 R HN -0.034 nan 8.270 nan 0.000 0.513 34 R N 0.933 121.371 120.500 -0.103 0.000 3.127 34 R HA -0.055 4.285 4.340 0.000 0.000 0.290 34 R C 0.871 176.994 176.300 -0.294 0.000 1.089 34 R CA 0.280 56.326 56.100 -0.091 0.000 1.188 34 R CB -0.096 30.240 30.300 0.061 0.000 1.175 34 R HN 0.445 nan 8.270 nan 0.000 0.550 35 E N -0.653 119.339 120.200 -0.348 0.000 1.964 35 E HA -0.048 4.302 4.350 0.000 0.000 0.203 35 E C 0.947 177.066 176.600 -0.801 0.000 0.952 35 E CA 1.821 57.874 56.400 -0.578 0.000 0.892 35 E CB -0.145 29.193 29.700 -0.604 0.000 0.831 35 E HN 0.649 nan 8.360 nan 0.000 0.548 36 F N -4.355 114.934 119.950 -1.103 0.000 1.693 36 F HA -0.101 4.426 4.527 0.000 0.000 0.278 36 F C 0.297 175.761 175.800 -0.560 0.000 1.207 36 F CA 0.166 57.796 58.000 -0.616 0.000 1.296 36 F CB 0.421 39.242 39.000 -0.297 0.000 1.903 36 F HN 0.143 nan 8.300 nan 0.000 0.221 37 Y N -0.277 120.155 120.300 0.220 0.000 2.763 37 Y HA -0.497 4.053 4.550 0.000 0.000 0.475 37 Y C 1.690 177.630 175.900 0.067 0.000 1.111 37 Y CA 1.724 59.890 58.100 0.109 0.000 2.854 37 Y CB -1.588 36.921 38.460 0.081 0.000 1.106 37 Y HN 0.224 nan 8.280 nan 0.000 0.605 38 E N 0.789 121.137 120.200 0.247 0.000 2.290 38 E HA 0.088 4.438 4.350 0.000 0.000 0.197 38 E C 1.527 178.137 176.600 0.016 0.000 0.948 38 E CA 1.196 57.659 56.400 0.106 0.000 0.895 38 E CB -0.059 29.703 29.700 0.104 0.000 0.865 38 E HN 0.513 nan 8.360 nan 0.000 0.486 39 K N 1.539 121.958 120.400 0.031 0.000 2.127 39 K HA -0.151 4.169 4.320 0.000 0.000 0.208 39 K C -0.857 175.530 176.600 -0.355 0.000 1.047 39 K CA 2.018 58.249 56.287 -0.094 0.000 0.927 39 K CB -1.083 31.447 32.500 0.049 0.000 0.716 39 K HN 0.315 nan 8.250 nan 0.000 0.450 40 P HA -0.105 nan 4.420 nan 0.000 0.214 40 P C 0.774 177.924 177.300 -0.250 0.000 1.162 40 P CA 1.474 64.254 63.100 -0.534 0.000 0.871 40 P CB -0.141 31.301 31.700 -0.429 0.000 0.783 41 T N -0.703 113.768 114.554 -0.139 0.000 3.118 41 T HA -0.046 4.304 4.350 0.000 0.000 0.269 41 T C 1.344 175.998 174.700 -0.077 0.000 1.166 41 T CA 1.821 63.874 62.100 -0.079 0.000 1.073 41 T CB -0.768 68.080 68.868 -0.035 0.000 0.884 41 T HN 0.457 nan 8.240 nan 0.000 0.550 42 T N -0.846 113.644 114.554 -0.107 0.000 3.359 42 T HA 0.229 4.579 4.350 0.000 0.000 0.160 42 T C 1.401 176.037 174.700 -0.106 0.000 0.924 42 T CA 0.051 62.101 62.100 -0.084 0.000 0.951 42 T CB -0.122 68.712 68.868 -0.057 0.000 1.404 42 T HN 0.038 nan 8.240 nan 0.000 0.309 43 E N 1.439 121.566 120.200 -0.121 0.000 2.164 43 E HA -0.254 4.096 4.350 0.000 0.000 0.206 43 E C 2.211 178.725 176.600 -0.143 0.000 1.032 43 E CA 1.731 58.059 56.400 -0.120 0.000 0.832 43 E CB -0.143 29.478 29.700 -0.132 0.000 0.742 43 E HN 0.360 nan 8.360 nan 0.000 0.460 44 R N -0.294 120.075 120.500 -0.219 0.000 2.100 44 R HA 0.157 4.497 4.340 0.000 0.000 0.220 44 R C 1.788 178.018 176.300 -0.116 0.000 1.091 44 R CA 1.167 57.152 56.100 -0.192 0.000 0.986 44 R CB 0.051 30.178 30.300 -0.287 0.000 0.888 44 R HN 0.012 nan 8.270 nan 0.000 0.444 45 K N 0.082 120.417 120.400 -0.107 0.000 2.505 45 K HA 0.096 4.416 4.320 0.000 0.000 0.192 45 K C 1.198 177.766 176.600 -0.053 0.000 1.025 45 K CA 0.202 56.447 56.287 -0.069 0.000 1.086 45 K CB 0.304 32.767 32.500 -0.062 0.000 0.840 45 K HN 0.059 nan 8.250 nan 0.000 0.514 46 R N -0.448 120.019 120.500 -0.056 0.000 2.246 46 R HA 0.103 4.443 4.340 0.000 0.000 0.199 46 R C 1.933 178.213 176.300 -0.033 0.000 0.984 46 R CA 0.450 56.526 56.100 -0.040 0.000 1.015 46 R CB 0.131 30.408 30.300 -0.039 0.000 0.930 46 R HN 0.063 nan 8.270 nan 0.000 0.475 47 A N 2.230 125.028 122.820 -0.036 0.000 2.131 47 A HA -0.235 4.085 4.320 0.000 0.000 0.220 47 A C 2.029 179.600 177.584 -0.022 0.000 1.158 47 A CA 1.613 53.633 52.037 -0.027 0.000 0.665 47 A CB -0.291 18.692 19.000 -0.029 0.000 0.795 47 A HN 0.341 nan 8.150 nan 0.000 0.460 48 K N -0.234 120.152 120.400 -0.023 0.000 2.103 48 K HA 0.199 4.519 4.320 0.000 0.000 0.204 48 K C 1.850 178.440 176.600 -0.016 0.000 1.052 48 K CA 1.247 57.523 56.287 -0.019 0.000 0.945 48 K CB -0.480 32.009 32.500 -0.019 0.000 0.722 48 K HN 0.169 nan 8.250 nan 0.000 0.443 49 A N 0.515 123.325 122.820 -0.017 0.000 2.076 49 A HA -0.123 4.197 4.320 0.000 0.000 0.220 49 A C 2.201 179.778 177.584 -0.012 0.000 1.160 49 A CA 1.889 53.917 52.037 -0.014 0.000 0.653 49 A CB -0.583 18.408 19.000 -0.015 0.000 0.801 49 A HN 0.482 nan 8.150 nan 0.000 0.455 50 S N -1.733 113.960 115.700 -0.013 0.000 2.527 50 S HA 0.330 4.800 4.470 0.000 0.000 0.227 50 S C 1.993 176.587 174.600 -0.010 0.000 1.059 50 S CA 0.815 59.009 58.200 -0.011 0.000 0.919 50 S CB -0.241 62.953 63.200 -0.011 0.000 0.805 50 S HN 0.729 nan 8.310 nan 0.000 0.500 51 A N 0.973 123.786 122.820 -0.012 0.000 2.070 51 A HA 0.021 4.341 4.320 0.000 0.000 0.220 51 A C 2.144 179.722 177.584 -0.009 0.000 1.159 51 A CA 1.389 53.420 52.037 -0.011 0.000 0.656 51 A CB -0.951 18.042 19.000 -0.012 0.000 0.800 51 A HN 0.496 nan 8.150 nan 0.000 0.453 52 V N -1.400 118.509 119.914 -0.009 0.000 2.720 52 V HA 0.002 4.122 4.120 0.000 0.000 0.256 52 V C 0.858 176.948 176.094 -0.007 0.000 1.082 52 V CA 2.326 64.621 62.300 -0.008 0.000 1.101 52 V CB -0.542 31.276 31.823 -0.008 0.000 0.693 52 V HN 0.655 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