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 3ofy_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 0.000 176.214 176.117 0.161 0.000 1.063 3 I CA 0.000 61.394 61.300 0.157 0.000 1.566 3 I CB 0.000 38.147 38.000 0.245 0.000 1.214 4 K N 1.278 121.729 120.400 0.084 0.000 5.919 4 K HA -0.102 4.218 4.320 -0.000 0.000 0.658 4 K C -1.565 175.037 176.600 0.003 0.000 2.204 4 K CA 0.862 57.176 56.287 0.045 0.000 1.592 4 K CB -1.456 31.073 32.500 0.047 0.000 1.855 4 K HN 0.310 nan 8.250 nan 0.000 0.277 5 V N 3.388 123.293 119.914 -0.016 0.000 2.932 5 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 5 V C 0.748 176.830 176.094 -0.020 0.000 1.147 5 V CA -0.945 61.325 62.300 -0.049 0.000 0.951 5 V CB 1.929 33.716 31.823 -0.060 0.000 1.031 5 V HN 0.900 nan 8.190 nan 0.000 0.426 6 R N 0.681 121.170 120.500 -0.018 0.000 2.580 6 R HA 0.411 4.751 4.340 -0.000 0.000 0.169 6 R C -0.617 175.695 176.300 0.019 0.000 1.399 6 R CA -0.269 55.829 56.100 -0.004 0.000 1.206 6 R CB 0.237 30.532 30.300 -0.008 0.000 1.215 6 R HN 0.777 nan 8.270 nan 0.000 0.486 7 E N 2.031 122.256 120.200 0.042 0.000 5.041 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.185 7 E C -0.863 175.759 176.600 0.037 0.000 1.775 7 E CA 0.041 56.520 56.400 0.132 0.000 1.128 7 E CB -0.619 29.254 29.700 0.288 0.000 1.025 7 E HN 0.254 nan 8.360 nan 0.000 0.332 8 N N 1.851 120.555 118.700 0.008 0.000 2.224 8 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 8 N C -0.110 175.232 175.510 -0.279 0.000 1.278 8 N CA 1.205 54.197 53.050 -0.096 0.000 0.924 8 N CB 0.408 38.872 38.487 -0.038 0.000 1.006 8 N HN 0.495 nan 8.380 nan 0.000 0.452 9 E N -2.334 117.740 120.200 -0.211 0.000 7.563 9 E HA -0.190 4.160 4.350 -0.000 0.000 0.162 9 E C -2.577 173.709 176.600 -0.524 0.000 1.472 9 E CA 0.806 57.049 56.400 -0.261 0.000 2.554 9 E CB -1.482 28.186 29.700 -0.054 0.000 1.647 9 E HN 0.524 nan 8.360 nan 0.000 0.440 10 P HA 0.692 nan 4.420 nan 0.000 0.305 10 P C -1.251 175.859 177.300 -0.317 0.000 1.378 10 P CA -0.444 62.434 63.100 -0.370 0.000 0.926 10 P CB 0.582 32.210 31.700 -0.119 0.000 1.051 11 F N -1.322 118.621 119.950 -0.011 0.000 2.801 11 F HA 0.252 4.779 4.527 -0.000 0.000 0.334 11 F C -1.949 173.844 175.800 -0.013 0.000 1.120 11 F CA -1.314 56.679 58.000 -0.012 0.000 0.853 11 F CB -0.149 38.843 39.000 -0.013 0.000 2.046 11 F HN 0.165 nan 8.300 nan 0.000 0.443 12 D N 1.643 122.242 120.400 0.333 0.000 2.607 12 D HA 0.389 5.029 4.640 -0.000 0.000 0.318 12 D C -1.406 174.991 176.300 0.162 0.000 1.212 12 D CA -0.112 54.022 54.000 0.224 0.000 0.861 12 D CB 1.212 42.073 40.800 0.101 0.000 1.064 12 D HN 0.772 nan 8.370 nan 0.000 0.500 13 V N 1.983 122.002 119.914 0.174 0.000 2.348 13 V HA 0.610 4.730 4.120 -0.000 0.000 0.270 13 V C 1.164 177.277 176.094 0.031 0.000 1.037 13 V CA 0.092 62.396 62.300 0.006 0.000 0.872 13 V CB 0.617 32.330 31.823 -0.184 0.000 1.002 13 V HN 0.436 nan 8.190 nan 0.000 0.464 14 A N 7.091 129.925 122.820 0.023 0.000 1.872 14 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 14 A C 1.153 178.733 177.584 -0.006 0.000 1.187 14 A CA 1.026 53.074 52.037 0.019 0.000 0.614 14 A CB -0.729 18.283 19.000 0.019 0.000 0.826 14 A HN 2.133 nan 8.150 nan 0.000 0.442 15 L N -2.019 119.193 121.223 -0.018 0.000 3.538 15 L HA -0.158 4.182 4.340 -0.000 0.000 0.534 15 L C -0.328 176.533 176.870 -0.014 0.000 1.001 15 L CA 1.106 55.929 54.840 -0.027 0.000 1.156 15 L CB -0.899 41.124 42.059 -0.060 0.000 0.908 15 L HN 0.277 nan 8.230 nan 0.000 0.673 16 R N 2.226 122.734 120.500 0.014 0.000 2.834 16 R HA 0.387 4.727 4.340 -0.000 0.000 0.362 16 R C 1.107 177.459 176.300 0.087 0.000 1.147 16 R CA -0.300 55.830 56.100 0.049 0.000 1.125 16 R CB 0.015 30.343 30.300 0.048 0.000 1.361 16 R HN 0.760 nan 8.270 nan 0.000 0.598 17 R N -0.661 119.895 120.500 0.094 0.000 2.152 17 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 17 R C 1.081 177.512 176.300 0.218 0.000 1.117 17 R CA 1.325 57.500 56.100 0.124 0.000 0.981 17 R CB -0.449 29.919 30.300 0.112 0.000 0.870 17 R HN 0.353 nan 8.270 nan 0.000 0.451 18 F N 0.606 120.554 119.950 -0.003 0.000 2.307 18 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 18 F C 1.837 177.635 175.800 -0.002 0.000 1.076 18 F CA 0.599 58.598 58.000 -0.002 0.000 1.383 18 F CB 0.178 39.178 39.000 0.000 0.000 1.055 18 F HN -0.057 nan 8.300 nan 0.000 0.526 19 K N 0.304 120.794 120.400 0.150 0.000 2.007 19 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 19 K C 1.614 178.230 176.600 0.026 0.000 1.047 19 K CA 0.979 57.304 56.287 0.063 0.000 0.937 19 K CB -0.530 32.003 32.500 0.055 0.000 0.718 19 K HN 0.102 nan 8.250 nan 0.000 0.438 20 R N 0.644 121.167 120.500 0.038 0.000 2.343 20 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 20 R C 1.633 177.933 176.300 0.001 0.000 1.023 20 R CA 0.300 56.411 56.100 0.018 0.000 1.084 20 R CB -0.722 29.593 30.300 0.026 0.000 0.956 20 R HN 0.124 nan 8.270 nan 0.000 0.478 21 S N -1.780 113.906 115.700 -0.024 0.000 2.575 21 S HA 0.138 4.608 4.470 -0.000 0.000 0.230 21 S C 0.899 175.417 174.600 -0.136 0.000 1.062 21 S CA 0.012 58.161 58.200 -0.086 0.000 0.913 21 S CB 0.349 63.464 63.200 -0.143 0.000 0.837 21 S HN 0.382 nan 8.310 nan 0.000 0.487 22 C N 0.193 119.416 119.300 -0.128 0.000 3.805 22 C HA 0.489 4.949 4.460 -0.000 0.000 0.111 22 C C 1.569 176.516 174.990 -0.072 0.000 2.736 22 C CA -0.522 58.420 59.018 -0.127 0.000 1.638 22 C CB -0.448 27.175 27.740 -0.194 0.000 3.111 22 C HN 0.508 nan 8.230 nan 0.000 0.434 23 E N 1.187 121.351 120.200 -0.061 0.000 2.831 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.380 23 E C 0.368 176.954 176.600 -0.023 0.000 0.805 23 E CA 1.390 57.768 56.400 -0.037 0.000 2.277 23 E CB -0.225 29.459 29.700 -0.026 0.000 1.035 23 E HN 0.466 nan 8.360 nan 0.000 0.559 24 K N -1.069 119.325 120.400 -0.011 0.000 1.682 24 K HA -0.340 3.980 4.320 -0.000 0.000 0.585 24 K C 0.640 177.234 176.600 -0.011 0.000 1.828 24 K CA 1.444 57.728 56.287 -0.004 0.000 0.967 24 K CB -1.337 31.164 32.500 0.002 0.000 1.624 24 K HN 0.373 nan 8.250 nan 0.000 0.656 25 A N 0.154 122.969 122.820 -0.009 0.000 1.917 25 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 25 A C 2.357 179.929 177.584 -0.019 0.000 1.182 25 A CA 3.222 55.251 52.037 -0.013 0.000 0.633 25 A CB -1.649 17.346 19.000 -0.008 0.000 0.819 25 A HN 1.221 nan 8.150 nan 0.000 0.448 26 G N -0.416 108.374 108.800 -0.017 0.000 2.833 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.226 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.226 26 G C 1.275 176.158 174.900 -0.029 0.000 1.228 26 G CA 2.099 47.187 45.100 -0.020 0.000 0.779 26 G HN 0.791 nan 8.290 nan 0.000 0.651 27 V N 0.868 120.763 119.914 -0.033 0.000 3.646 27 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 27 V C 1.932 177.999 176.094 -0.044 0.000 1.274 27 V CA 0.719 62.995 62.300 -0.040 0.000 1.164 27 V CB 0.089 31.889 31.823 -0.039 0.000 0.926 27 V HN 0.399 nan 8.190 nan 0.000 0.442 28 L N 0.068 121.267 121.223 -0.040 0.000 2.541 28 L HA 0.316 4.656 4.340 -0.000 0.000 0.187 28 L C 2.562 179.401 176.870 -0.052 0.000 1.098 28 L CA 1.217 56.032 54.840 -0.042 0.000 0.846 28 L CB -0.297 41.744 42.059 -0.030 0.000 1.151 28 L HN 0.217 nan 8.230 nan 0.000 0.492 29 A N 0.319 123.114 122.820 -0.043 0.000 1.896 29 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 29 A C 1.901 179.438 177.584 -0.078 0.000 1.206 29 A CA 2.352 54.361 52.037 -0.046 0.000 0.647 29 A CB -0.923 18.061 19.000 -0.028 0.000 0.828 29 A HN 0.614 nan 8.150 nan 0.000 0.455 30 E N -0.900 119.250 120.200 -0.084 0.000 2.110 30 E HA -0.261 4.089 4.350 -0.000 0.000 0.225 30 E C 2.051 178.533 176.600 -0.197 0.000 1.063 30 E CA 2.305 58.625 56.400 -0.133 0.000 0.906 30 E CB -0.414 29.226 29.700 -0.099 0.000 0.795 30 E HN 0.455 nan 8.360 nan 0.000 0.479 31 V N 0.492 120.320 119.914 -0.144 0.000 2.255 31 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 31 V C 2.231 178.245 176.094 -0.133 0.000 1.038 31 V CA 1.494 63.707 62.300 -0.145 0.000 1.008 31 V CB -0.732 31.033 31.823 -0.097 0.000 0.645 31 V HN 0.340 nan 8.190 nan 0.000 0.449 32 R N 0.686 121.130 120.500 -0.094 0.000 2.310 32 R HA -0.287 4.053 4.340 -0.000 0.000 0.188 32 R C 1.309 177.566 176.300 -0.071 0.000 1.034 32 R CA 2.456 58.514 56.100 -0.071 0.000 0.330 32 R CB -0.611 29.653 30.300 -0.059 0.000 0.678 32 R HN 0.488 nan 8.270 nan 0.000 0.243 33 R N 0.674 121.120 120.500 -0.089 0.000 2.562 33 R HA 0.284 4.624 4.340 -0.000 0.000 0.298 33 R C -0.680 175.564 176.300 -0.094 0.000 0.961 33 R CA -0.163 55.897 56.100 -0.066 0.000 0.881 33 R CB 1.148 31.429 30.300 -0.031 0.000 1.159 33 R HN 0.446 nan 8.270 nan 0.000 0.450 34 R N 1.986 122.459 120.500 -0.045 0.000 1.466 34 R HA -0.258 4.082 4.340 -0.000 0.000 0.485 34 R C -0.028 176.252 176.300 -0.033 0.000 1.341 34 R CA 1.092 57.190 56.100 -0.003 0.000 1.448 34 R CB -0.069 30.274 30.300 0.071 0.000 3.640 34 R HN 0.924 nan 8.270 nan 0.000 0.528 35 E N 1.748 121.982 120.200 0.057 0.000 4.419 35 E HA 0.079 4.429 4.350 -0.000 0.000 0.578 35 E C 0.653 177.439 176.600 0.309 0.000 0.554 35 E CA 2.286 58.750 56.400 0.107 0.000 3.917 35 E CB -0.085 29.705 29.700 0.150 0.000 1.893 35 E HN 0.451 nan 8.360 nan 0.000 0.303 36 F N -4.984 115.007 119.950 0.069 0.000 1.904 36 F HA -0.115 4.412 4.527 -0.000 0.000 0.247 36 F C 0.465 176.374 175.800 0.182 0.000 1.300 36 F CA 0.079 58.129 58.000 0.082 0.000 1.121 36 F CB -0.380 38.645 39.000 0.042 0.000 2.175 36 F HN 0.447 nan 8.300 nan 0.000 0.099 37 Y N 0.280 120.708 120.300 0.214 0.000 3.006 37 Y HA -0.353 4.197 4.550 -0.000 0.000 0.465 37 Y C 0.761 176.689 175.900 0.047 0.000 1.308 37 Y CA 1.655 59.813 58.100 0.097 0.000 2.396 37 Y CB -0.529 37.971 38.460 0.068 0.000 0.909 37 Y HN 0.438 nan 8.280 nan 0.000 0.496 38 E N -0.710 119.614 120.200 0.206 0.000 2.634 38 E HA 0.067 4.417 4.350 -0.000 0.000 0.129 38 E C 0.340 176.918 176.600 -0.037 0.000 0.836 38 E CA 0.369 56.808 56.400 0.065 0.000 1.403 38 E CB 0.278 29.983 29.700 0.009 0.000 0.980 38 E HN 0.498 nan 8.360 nan 0.000 0.456 39 K N 1.379 121.712 120.400 -0.111 0.000 2.354 39 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 39 K C -1.168 175.165 176.600 -0.445 0.000 1.038 39 K CA 0.132 56.235 56.287 -0.306 0.000 1.052 39 K CB 0.333 32.567 32.500 -0.443 0.000 0.861 39 K HN -0.009 nan 8.250 nan 0.000 0.535 40 P HA 0.066 nan 4.420 nan 0.000 0.252 40 P C 0.614 177.912 177.300 -0.003 0.000 1.218 40 P CA 0.689 63.754 63.100 -0.059 0.000 0.807 40 P CB 0.581 32.441 31.700 0.268 0.000 1.072 41 T N 0.668 115.216 114.554 -0.011 0.000 2.701 41 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 41 T C 2.009 176.698 174.700 -0.018 0.000 1.040 41 T CA 2.709 64.811 62.100 0.003 0.000 1.147 41 T CB -1.234 67.639 68.868 0.008 0.000 0.865 41 T HN 0.317 nan 8.240 nan 0.000 0.426 42 T N 0.155 114.682 114.554 -0.046 0.000 2.904 42 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 42 T C 1.773 176.446 174.700 -0.045 0.000 1.059 42 T CA 1.259 63.331 62.100 -0.046 0.000 1.137 42 T CB -0.161 68.672 68.868 -0.059 0.000 0.879 42 T HN 0.287 nan 8.240 nan 0.000 0.467 43 E N 1.414 121.575 120.200 -0.065 0.000 1.999 43 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 43 E C 2.395 178.992 176.600 -0.006 0.000 0.995 43 E CA 0.982 57.354 56.400 -0.047 0.000 0.825 43 E CB -0.225 29.431 29.700 -0.073 0.000 0.777 43 E HN 0.342 nan 8.360 nan 0.000 0.459 44 R N 0.779 121.288 120.500 0.015 0.000 2.193 44 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 44 R C 1.783 178.091 176.300 0.014 0.000 1.110 44 R CA 1.416 57.532 56.100 0.027 0.000 0.988 44 R CB -0.112 30.214 30.300 0.043 0.000 0.871 44 R HN 0.024 nan 8.270 nan 0.000 0.458 45 K N -0.559 119.845 120.400 0.006 0.000 2.426 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 45 K C 1.072 177.671 176.600 -0.002 0.000 1.028 45 K CA 0.213 56.502 56.287 0.003 0.000 1.047 45 K CB 0.288 32.788 32.500 0.000 0.000 0.821 45 K HN 0.035 nan 8.250 nan 0.000 0.513 46 R N -0.616 119.881 120.500 -0.005 0.000 2.254 46 R HA 0.141 4.481 4.340 -0.000 0.000 0.195 46 R C 1.686 177.986 176.300 -0.000 0.000 0.957 46 R CA 0.547 56.643 56.100 -0.005 0.000 1.024 46 R CB 0.309 30.602 30.300 -0.011 0.000 0.952 46 R HN 0.100 nan 8.270 nan 0.000 0.484 47 A N 1.569 124.392 122.820 0.004 0.000 2.172 47 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 47 A C 2.119 179.707 177.584 0.006 0.000 1.154 47 A CA 1.068 53.110 52.037 0.008 0.000 0.701 47 A CB -0.246 18.762 19.000 0.014 0.000 0.789 47 A HN 0.214 nan 8.150 nan 0.000 0.465 48 K N 0.329 120.732 120.400 0.004 0.000 1.985 48 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 48 K C 1.856 178.457 176.600 0.002 0.000 1.047 48 K CA 1.339 57.628 56.287 0.003 0.000 0.932 48 K CB -0.424 32.077 32.500 0.002 0.000 0.716 48 K HN 0.278 nan 8.250 nan 0.000 0.439 49 A N 0.352 123.173 122.820 0.001 0.000 2.259 49 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 49 A C 1.696 179.280 177.584 0.001 0.000 1.178 49 A CA 1.459 53.496 52.037 -0.000 0.000 0.734 49 A CB -0.280 18.719 19.000 -0.002 0.000 0.774 49 A HN 0.404 nan 8.150 nan 0.000 0.481 50 S N -0.892 114.809 115.700 0.002 0.000 2.620 50 S HA 0.289 4.759 4.470 -0.000 0.000 0.234 50 S C 1.637 176.239 174.600 0.003 0.000 1.064 50 S CA 0.380 58.581 58.200 0.003 0.000 0.920 50 S CB -0.032 63.171 63.200 0.004 0.000 0.826 50 S HN 0.691 nan 8.310 nan 0.000 0.557 51 A N 1.347 124.169 122.820 0.004 0.000 2.604 51 A HA 0.347 4.667 4.320 -0.000 0.000 0.248 51 A C 1.077 178.662 177.584 0.003 0.000 1.466 51 A CA 0.034 52.073 52.037 0.003 0.000 1.222 51 A CB -0.585 18.418 19.000 0.004 0.000 0.945 51 A HN 0.297 nan 8.150 nan 0.000 0.600 52 V N -1.346 118.569 119.914 0.002 0.000 3.621 52 V HA 0.147 4.267 4.120 -0.000 0.000 0.285 52 V C 0.963 177.058 176.094 0.001 0.000 1.346 52 V CA 0.587 62.888 62.300 0.001 0.000 1.104 52 V CB -0.381 31.442 31.823 0.001 0.000 0.913 52 V HN 0.533 nan 8.190 nan 0.000 0.432 53 K N 0.000 120.401 120.400 0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.001 0.000 0.838 53 K CB 0.000 32.501 32.500 0.001 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543