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 3ej7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.379 177.300 0.132 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 M N 1.414 121.102 119.600 0.147 0.000 2.259 2 M HA 0.552 5.029 4.480 -0.004 0.000 0.304 2 M C -0.863 175.575 176.300 0.231 0.000 1.019 2 M CA -0.063 55.392 55.300 0.257 0.000 0.922 2 M CB 1.747 34.481 32.600 0.225 0.000 1.600 2 M HN 0.159 nan 8.290 nan 0.000 0.433 3 I N 1.575 122.318 120.570 0.289 0.000 2.509 3 I HA 0.750 4.918 4.170 -0.004 0.000 0.293 3 I C -0.311 176.053 176.117 0.411 0.000 1.020 3 I CA -0.664 60.791 61.300 0.259 0.000 1.088 3 I CB 2.155 40.215 38.000 0.101 0.000 1.267 3 I HN 0.776 nan 8.210 nan 0.000 0.430 4 S N 3.996 119.888 115.700 0.321 0.000 2.542 4 S HA 0.678 5.145 4.470 -0.004 0.000 0.293 4 S C -0.979 173.794 174.600 0.289 0.000 1.089 4 S CA -0.756 57.602 58.200 0.263 0.000 0.961 4 S CB 1.976 65.279 63.200 0.172 0.000 1.062 4 S HN 0.792 nan 8.310 nan 0.000 0.483 5 C N 2.264 121.698 119.300 0.224 0.000 2.381 5 C HA 0.621 5.078 4.460 -0.004 0.000 0.328 5 C C -1.280 173.788 174.990 0.130 0.000 1.190 5 C CA -0.433 58.711 59.018 0.211 0.000 1.369 5 C CB -0.590 27.343 27.740 0.321 0.000 2.029 5 C HN 1.010 nan 8.230 nan 0.000 0.448 6 D N 6.432 126.933 120.400 0.169 0.000 2.274 6 D HA 0.668 5.305 4.640 -0.004 0.000 0.239 6 D C 0.018 176.525 176.300 0.344 0.000 1.104 6 D CA 0.319 54.472 54.000 0.254 0.000 0.840 6 D CB 1.096 42.033 40.800 0.229 0.000 1.100 6 D HN 0.815 nan 8.370 nan 0.000 0.477 7 M N 0.107 119.871 119.600 0.274 0.000 2.578 7 M HA 0.726 5.204 4.480 -0.004 0.000 0.276 7 M C -1.430 174.591 176.300 -0.465 0.000 1.245 7 M CA -1.295 53.920 55.300 -0.142 0.000 0.871 7 M CB 1.682 34.240 32.600 -0.070 0.000 1.722 7 M HN 0.237 nan 8.290 nan 0.000 0.473 8 A N 1.789 124.114 122.820 -0.825 0.000 2.540 8 A HA 0.230 4.548 4.320 -0.004 0.000 0.239 8 A C -0.696 176.790 177.584 -0.163 0.000 1.061 8 A CA 0.085 51.769 52.037 -0.590 0.000 0.758 8 A CB -0.274 18.455 19.000 -0.450 0.000 0.991 8 A HN 0.806 nan 8.150 nan 0.000 0.502 9 Y N 1.789 122.013 120.300 -0.125 0.000 2.683 9 Y HA 0.328 4.876 4.550 -0.002 0.000 0.340 9 Y C 1.353 177.214 175.900 -0.065 0.000 1.245 9 Y CA 1.510 59.576 58.100 -0.057 0.000 1.485 9 Y CB 0.510 38.964 38.460 -0.010 0.000 1.328 9 Y HN 1.231 nan 8.280 nan 0.000 0.603 10 G N 3.429 111.790 108.800 -0.732 0.000 2.738 10 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.195 10 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.195 10 G C -0.232 174.457 174.900 -0.351 0.000 1.001 10 G CA -0.717 44.077 45.100 -0.511 0.000 0.759 10 G HN 0.557 nan 8.290 nan 0.000 0.494 11 R N 2.456 122.783 120.500 -0.289 0.000 2.543 11 R HA 0.533 4.870 4.340 -0.004 0.000 0.277 11 R C 1.209 177.403 176.300 -0.178 0.000 1.074 11 R CA 0.520 56.512 56.100 -0.181 0.000 1.076 11 R CB 0.342 30.568 30.300 -0.123 0.000 0.993 11 R HN 0.456 nan 8.270 nan 0.000 0.459 12 T N -1.209 113.272 114.554 -0.121 0.000 2.813 12 T HA 0.057 4.405 4.350 -0.004 0.000 0.297 12 T C 0.582 175.242 174.700 -0.066 0.000 1.036 12 T CA -0.729 61.316 62.100 -0.092 0.000 1.044 12 T CB 0.658 69.487 68.868 -0.065 0.000 0.993 12 T HN 0.391 nan 8.240 nan 0.000 0.535 13 D N 0.226 120.597 120.400 -0.049 0.000 2.149 13 D HA -0.089 4.549 4.640 -0.004 0.000 0.198 13 D C 2.079 178.366 176.300 -0.022 0.000 0.990 13 D CA 0.976 54.957 54.000 -0.031 0.000 0.839 13 D CB -0.100 40.687 40.800 -0.021 0.000 0.948 13 D HN 0.600 nan 8.370 nan 0.000 0.460 14 E N 0.621 120.807 120.200 -0.023 0.000 2.077 14 E HA -0.159 4.188 4.350 -0.004 0.000 0.193 14 E C 2.103 178.694 176.600 -0.015 0.000 0.989 14 E CA 0.748 57.138 56.400 -0.017 0.000 0.800 14 E CB -0.163 29.526 29.700 -0.018 0.000 0.746 14 E HN 0.505 nan 8.360 nan 0.000 0.452 15 Q N 0.255 120.041 119.800 -0.023 0.000 2.119 15 Q HA -0.107 4.230 4.340 -0.004 0.000 0.201 15 Q C 2.105 178.104 176.000 -0.002 0.000 0.972 15 Q CA 1.057 56.848 55.803 -0.020 0.000 0.847 15 Q CB -0.031 28.686 28.738 -0.035 0.000 0.903 15 Q HN 0.181 nan 8.270 nan 0.000 0.433 16 K N 0.374 120.773 120.400 -0.002 0.000 2.097 16 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 16 K C 2.058 178.691 176.600 0.056 0.000 1.050 16 K CA 0.815 57.119 56.287 0.027 0.000 0.938 16 K CB -0.026 32.472 32.500 -0.003 0.000 0.718 16 K HN 0.114 nan 8.250 nan 0.000 0.442 17 R N 0.513 121.029 120.500 0.028 0.000 2.092 17 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 17 R C 2.383 178.697 176.300 0.023 0.000 1.119 17 R CA 1.117 57.234 56.100 0.028 0.000 0.970 17 R CB -0.294 30.013 30.300 0.011 0.000 0.864 17 R HN 0.169 nan 8.270 nan 0.000 0.440 18 A N 1.428 124.255 122.820 0.012 0.000 1.873 18 A HA -0.151 4.166 4.320 -0.004 0.000 0.215 18 A C 2.090 179.673 177.584 -0.001 0.000 1.186 18 A CA 0.951 52.988 52.037 0.000 0.000 0.616 18 A CB -0.509 18.488 19.000 -0.006 0.000 0.823 18 A HN 0.221 nan 8.150 nan 0.000 0.442 19 L N 0.949 122.184 121.223 0.021 0.000 1.990 19 L HA -0.210 4.128 4.340 -0.004 0.000 0.213 19 L C 2.810 179.663 176.870 -0.028 0.000 1.072 19 L CA 3.073 57.928 54.840 0.024 0.000 0.755 19 L CB -0.768 41.353 42.059 0.103 0.000 0.889 19 L HN 0.526 nan 8.230 nan 0.000 0.432 20 S N -0.672 115.065 115.700 0.061 0.000 2.382 20 S HA -0.124 4.344 4.470 -0.004 0.000 0.228 20 S C 2.116 176.666 174.600 -0.084 0.000 1.027 20 S CA 0.949 59.141 58.200 -0.014 0.000 0.991 20 S CB -0.938 62.403 63.200 0.235 0.000 0.823 20 S HN 0.548 nan 8.310 nan 0.000 0.469 21 A N 1.738 124.536 122.820 -0.037 0.000 1.902 21 A HA 0.235 4.553 4.320 -0.004 0.000 0.217 21 A C 2.406 179.952 177.584 -0.064 0.000 1.181 21 A CA 1.577 53.590 52.037 -0.041 0.000 0.623 21 A CB -1.765 17.222 19.000 -0.021 0.000 0.818 21 A HN 0.675 nan 8.150 nan 0.000 0.443 22 G N -0.390 108.367 108.800 -0.071 0.000 2.404 22 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.215 22 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.215 22 G C 1.368 176.199 174.900 -0.116 0.000 1.174 22 G CA 1.068 46.121 45.100 -0.078 0.000 0.780 22 G HN 0.318 nan 8.290 nan 0.000 0.537 23 L N 0.502 121.612 121.223 -0.189 0.000 2.046 23 L HA 0.091 4.428 4.340 -0.004 0.000 0.208 23 L C 2.851 179.589 176.870 -0.219 0.000 1.077 23 L CA 0.815 55.499 54.840 -0.261 0.000 0.747 23 L CB -0.923 40.836 42.059 -0.501 0.000 0.896 23 L HN 0.111 nan 8.230 nan 0.000 0.432 24 L N -0.712 120.389 121.223 -0.202 0.000 2.046 24 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 24 L C 2.713 179.536 176.870 -0.079 0.000 1.077 24 L CA 1.502 56.267 54.840 -0.125 0.000 0.747 24 L CB -0.763 41.245 42.059 -0.085 0.000 0.896 24 L HN 0.393 nan 8.230 nan 0.000 0.432 25 R N 0.040 120.497 120.500 -0.072 0.000 2.070 25 R HA -0.146 4.191 4.340 -0.004 0.000 0.233 25 R C 2.286 178.558 176.300 -0.048 0.000 1.137 25 R CA 2.114 58.185 56.100 -0.049 0.000 0.945 25 R CB -0.125 30.150 30.300 -0.043 0.000 0.845 25 R HN 0.350 nan 8.270 nan 0.000 0.430 26 V N -1.131 118.747 119.914 -0.060 0.000 2.358 26 V HA -0.145 3.973 4.120 -0.004 0.000 0.246 26 V C 2.140 178.206 176.094 -0.045 0.000 1.047 26 V CA 1.410 63.680 62.300 -0.050 0.000 1.035 26 V CB -0.587 31.205 31.823 -0.053 0.000 0.658 26 V HN 0.136 nan 8.190 nan 0.000 0.452 27 I N 1.244 121.779 120.570 -0.059 0.000 2.252 27 I HA -0.167 4.000 4.170 -0.004 0.000 0.245 27 I C 2.942 179.043 176.117 -0.028 0.000 1.102 27 I CA 2.047 63.321 61.300 -0.044 0.000 1.385 27 I CB -0.723 37.244 38.000 -0.056 0.000 1.064 27 I HN 0.374 nan 8.210 nan 0.000 0.414 28 S N -0.185 115.497 115.700 -0.030 0.000 2.370 28 S HA -0.276 4.191 4.470 -0.004 0.000 0.226 28 S C 2.153 176.744 174.600 -0.014 0.000 1.033 28 S CA 1.859 60.049 58.200 -0.017 0.000 1.011 28 S CB -0.285 62.904 63.200 -0.018 0.000 0.852 28 S HN 0.531 nan 8.310 nan 0.000 0.457 29 E N -0.184 120.005 120.200 -0.018 0.000 2.152 29 E HA -0.028 4.320 4.350 -0.004 0.000 0.192 29 E C 2.054 178.647 176.600 -0.011 0.000 0.983 29 E CA 0.825 57.216 56.400 -0.014 0.000 0.818 29 E CB -0.250 29.440 29.700 -0.016 0.000 0.758 29 E HN 0.601 nan 8.360 nan 0.000 0.467 30 A N 0.370 123.182 122.820 -0.013 0.000 1.898 30 A HA -0.122 4.195 4.320 -0.004 0.000 0.214 30 A C 2.370 179.951 177.584 -0.006 0.000 1.183 30 A CA 1.881 53.912 52.037 -0.010 0.000 0.622 30 A CB -0.730 18.263 19.000 -0.012 0.000 0.824 30 A HN 0.439 nan 8.150 nan 0.000 0.444 31 T N -4.743 109.809 114.554 -0.005 0.000 3.054 31 T HA 0.366 4.714 4.350 -0.004 0.000 0.259 31 T C 1.534 176.235 174.700 0.001 0.000 1.092 31 T CA 1.243 63.343 62.100 0.000 0.000 1.121 31 T CB -0.022 68.848 68.868 0.003 0.000 0.912 31 T HN 1.700 nan 8.240 nan 0.000 0.489 32 G N 0.786 109.585 108.800 -0.001 0.000 2.179 32 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 32 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 32 G C -0.155 174.747 174.900 0.003 0.000 0.977 32 G CA 0.228 45.328 45.100 0.000 0.000 0.641 32 G HN 0.717 nan 8.290 nan 0.000 0.533 33 E N 1.666 121.869 120.200 0.004 0.000 2.331 33 E HA 0.485 4.833 4.350 -0.004 0.000 0.272 33 E C -1.702 174.903 176.600 0.008 0.000 1.036 33 E CA -1.679 54.726 56.400 0.009 0.000 0.864 33 E CB 1.137 30.846 29.700 0.014 0.000 1.035 33 E HN 0.210 nan 8.360 nan 0.000 0.408 34 P HA 0.007 nan 4.420 nan 0.000 0.269 34 P C -0.115 177.193 177.300 0.013 0.000 1.209 34 P CA 0.103 63.209 63.100 0.010 0.000 0.776 34 P CB 0.821 32.529 31.700 0.013 0.000 0.876 35 R N 1.428 121.933 120.500 0.008 0.000 2.133 35 R HA -0.207 4.130 4.340 -0.004 0.000 0.247 35 R C 1.823 178.136 176.300 0.023 0.000 1.151 35 R CA 1.945 58.049 56.100 0.008 0.000 0.971 35 R CB -0.407 29.893 30.300 0.000 0.000 0.866 35 R HN 0.560 nan 8.270 nan 0.000 0.447 36 E N -0.229 119.987 120.200 0.027 0.000 2.333 36 E HA -0.136 4.211 4.350 -0.004 0.000 0.198 36 E C 0.762 177.394 176.600 0.054 0.000 1.007 36 E CA 0.957 57.380 56.400 0.039 0.000 0.845 36 E CB -0.170 29.549 29.700 0.033 0.000 0.766 36 E HN 0.458 nan 8.360 nan 0.000 0.507 37 N N -0.027 118.702 118.700 0.049 0.000 2.336 37 N HA 0.145 4.882 4.740 -0.004 0.000 0.189 37 N C -0.443 175.115 175.510 0.080 0.000 1.113 37 N CA -0.064 53.020 53.050 0.057 0.000 0.858 37 N CB 0.487 38.997 38.487 0.039 0.000 0.970 37 N HN 0.103 nan 8.380 nan 0.000 0.471 38 I N 1.337 121.957 120.570 0.084 0.000 2.354 38 I HA 0.180 4.347 4.170 -0.004 0.000 0.286 38 I C -0.698 175.516 176.117 0.161 0.000 1.007 38 I CA -0.788 60.572 61.300 0.101 0.000 1.167 38 I CB 0.708 38.731 38.000 0.038 0.000 1.320 38 I HN -0.067 nan 8.210 nan 0.000 0.458 39 F N 8.004 127.999 119.950 0.076 0.000 2.412 39 F HA 0.501 5.025 4.527 -0.005 0.000 0.348 39 F C -1.028 174.897 175.800 0.208 0.000 1.102 39 F CA -0.223 57.843 58.000 0.110 0.000 1.196 39 F CB 0.753 39.799 39.000 0.077 0.000 1.144 39 F HN 0.282 nan 8.300 nan 0.000 0.541 40 F N 7.024 126.425 119.950 -0.915 0.000 2.547 40 F HA 0.624 5.149 4.527 -0.003 0.000 0.316 40 F C -1.902 173.364 175.800 -0.889 0.000 1.121 40 F CA -1.391 56.225 58.000 -0.640 0.000 0.911 40 F CB 1.394 40.216 39.000 -0.298 0.000 1.179 40 F HN 0.350 nan 8.300 nan 0.000 0.443 41 V N 7.739 127.182 119.914 -0.786 0.000 2.588 41 V HA 0.590 4.707 4.120 -0.004 0.000 0.304 41 V C -0.899 174.765 176.094 -0.717 0.000 1.042 41 V CA -0.643 61.276 62.300 -0.635 0.000 0.877 41 V CB 1.892 33.657 31.823 -0.096 0.000 0.996 41 V HN 0.653 nan 8.190 nan 0.000 0.425 42 I N 7.216 127.402 120.570 -0.641 0.000 2.331 42 I HA 0.549 4.717 4.170 -0.004 0.000 0.292 42 I C 0.152 176.188 176.117 -0.134 0.000 0.998 42 I CA -0.375 60.705 61.300 -0.368 0.000 1.267 42 I CB 1.265 39.070 38.000 -0.325 0.000 1.386 42 I HN 0.486 nan 8.210 nan 0.000 0.476 43 R N 5.792 126.277 120.500 -0.025 0.000 2.437 43 R HA 0.532 4.870 4.340 -0.004 0.000 0.310 43 R C -0.922 175.459 176.300 0.136 0.000 0.955 43 R CA -0.685 55.444 56.100 0.049 0.000 0.851 43 R CB 1.876 32.210 30.300 0.057 0.000 1.161 43 R HN 0.574 nan 8.270 nan 0.000 0.446 44 E N 0.581 120.871 120.200 0.151 0.000 2.263 44 E HA 0.710 5.058 4.350 -0.004 0.000 0.264 44 E C -0.340 176.415 176.600 0.259 0.000 0.923 44 E CA -1.019 55.520 56.400 0.232 0.000 0.802 44 E CB 2.377 32.232 29.700 0.257 0.000 1.228 44 E HN 0.673 nan 8.360 nan 0.000 0.417 45 G N 0.128 109.151 108.800 0.372 0.000 2.623 45 G HA2 0.389 4.346 3.960 -0.004 0.000 0.290 45 G HA3 0.389 4.346 3.960 -0.004 0.000 0.290 45 G C -0.800 174.300 174.900 0.334 0.000 1.437 45 G CA -0.626 44.680 45.100 0.343 0.000 0.798 45 G HN 0.474 nan 8.290 nan 0.000 0.488 46 S N -0.813 115.011 115.700 0.206 0.000 2.634 46 S HA 0.528 4.995 4.470 -0.004 0.000 0.261 46 S C 1.785 176.527 174.600 0.238 0.000 1.271 46 S CA 0.579 58.876 58.200 0.162 0.000 0.985 46 S CB 1.211 64.454 63.200 0.072 0.000 0.968 46 S HN 1.654 nan 8.310 nan 0.000 0.568 47 G N 0.283 109.171 108.800 0.148 0.000 2.422 47 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.218 47 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.218 47 G C 1.147 176.145 174.900 0.164 0.000 1.146 47 G CA 0.750 45.939 45.100 0.147 0.000 0.769 47 G HN 0.702 nan 8.290 nan 0.000 0.547 48 I N 1.451 122.085 120.570 0.107 0.000 2.623 48 I HA -0.122 4.045 4.170 -0.004 0.000 0.261 48 I C 1.484 177.638 176.117 0.062 0.000 1.204 48 I CA 0.862 62.204 61.300 0.070 0.000 1.444 48 I CB -0.061 37.963 38.000 0.040 0.000 1.094 48 I HN 0.069 nan 8.210 nan 0.000 0.451 49 N N -0.604 118.155 118.700 0.099 0.000 2.336 49 N HA 0.083 4.820 4.740 -0.004 0.000 0.189 49 N C -0.514 174.845 175.510 -0.252 0.000 1.113 49 N CA 0.318 53.337 53.050 -0.053 0.000 0.858 49 N CB 0.289 38.730 38.487 -0.077 0.000 0.970 49 N HN 0.192 nan 8.380 nan 0.000 0.471 50 F N -0.030 119.918 119.950 -0.004 0.000 2.551 50 F HA 0.439 4.965 4.527 -0.003 0.000 0.316 50 F C -0.106 175.677 175.800 -0.029 0.000 1.089 50 F CA -0.965 57.028 58.000 -0.010 0.000 0.915 50 F CB 2.015 41.009 39.000 -0.010 0.000 1.186 50 F HN -0.398 nan 8.300 nan 0.000 0.456 51 V N 2.661 122.653 119.914 0.130 0.000 2.419 51 V HA 0.406 4.524 4.120 -0.004 0.000 0.287 51 V C -0.729 175.379 176.094 0.023 0.000 1.017 51 V CA -0.766 61.555 62.300 0.035 0.000 0.844 51 V CB 1.265 33.116 31.823 0.047 0.000 1.011 51 V HN 0.738 nan 8.190 nan 0.000 0.429 52 E N 2.902 123.047 120.200 -0.092 0.000 2.256 52 E HA 0.745 5.093 4.350 -0.004 0.000 0.267 52 E C -1.302 175.140 176.600 -0.264 0.000 0.892 52 E CA -0.838 55.524 56.400 -0.063 0.000 0.775 52 E CB 2.798 32.494 29.700 -0.005 0.000 1.207 52 E HN 0.763 nan 8.360 nan 0.000 0.420 53 H N 0.000 119.096 119.070 0.044 0.000 0.000 53 H HA 0.000 4.553 4.556 -0.005 0.000 0.000 53 H CA 0.000 56.066 56.048 0.030 0.000 0.000 53 H CB 0.000 29.779 29.762 0.028 0.000 0.000 53 H HN 0.000 nan 8.280 nan 0.000 0.000