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 3pf6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSQFQEVRP VAQALYPTHP STKDALEEAR LLFPGGTHHD FXRALXGYHN DATA SEQUENCE TLVKVXEEQC 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.935 174.900 0.058 0.000 0.946 0 G CA 0.000 45.130 45.100 0.051 0.000 0.502 3 Q N 1.224 120.852 119.800 -0.286 0.000 2.437 3 Q HA 0.144 4.483 4.340 -0.002 0.000 0.210 3 Q C -0.520 175.183 176.000 -0.495 0.000 0.972 3 Q CA 0.724 56.272 55.803 -0.425 0.000 0.903 3 Q CB -0.585 27.805 28.738 -0.580 0.000 0.967 3 Q HN 0.610 nan 8.270 nan 0.000 0.486 4 F N 2.322 122.277 119.950 0.009 0.000 2.411 4 F HA 0.440 4.966 4.527 -0.002 0.000 0.352 4 F C 0.506 176.312 175.800 0.011 0.000 1.123 4 F CA -0.984 57.019 58.000 0.006 0.000 1.044 4 F CB 1.221 40.221 39.000 -0.000 0.000 1.135 4 F HN -0.145 nan 8.300 nan 0.000 0.461 5 Q N 0.829 120.738 119.800 0.182 0.000 2.297 5 Q HA 0.282 4.621 4.340 -0.002 0.000 0.269 5 Q C -0.599 175.465 176.000 0.107 0.000 1.051 5 Q CA -1.230 54.640 55.803 0.112 0.000 0.869 5 Q CB 2.017 30.799 28.738 0.072 0.000 1.346 5 Q HN 0.541 nan 8.270 nan 0.000 0.457 6 E N 0.360 120.603 120.200 0.071 0.000 2.415 6 E HA 0.133 4.482 4.350 -0.002 0.000 0.263 6 E C -1.163 175.472 176.600 0.060 0.000 0.995 6 E CA 0.162 56.595 56.400 0.054 0.000 0.915 6 E CB 0.498 30.215 29.700 0.029 0.000 0.951 6 E HN 0.225 nan 8.360 nan 0.000 0.449 7 V N 6.581 126.534 119.914 0.066 0.000 2.347 7 V HA 0.343 4.462 4.120 -0.002 0.000 0.280 7 V C 0.530 176.652 176.094 0.047 0.000 1.021 7 V CA -0.654 61.689 62.300 0.072 0.000 0.847 7 V CB 1.162 33.051 31.823 0.109 0.000 0.990 7 V HN 0.661 nan 8.190 nan 0.000 0.444 8 R N 5.651 126.173 120.500 0.038 0.000 2.694 8 R HA 0.228 4.567 4.340 -0.002 0.000 0.268 8 R C -1.971 174.342 176.300 0.021 0.000 1.061 8 R CA -1.321 54.791 56.100 0.020 0.000 1.133 8 R CB 0.525 30.836 30.300 0.020 0.000 1.020 8 R HN 0.483 nan 8.270 nan 0.000 0.475 9 P HA 0.029 nan 4.420 nan 0.000 0.225 9 P C -0.750 176.556 177.300 0.010 0.000 1.768 9 P CA 0.186 63.286 63.100 -0.000 0.000 0.943 9 P CB -0.091 31.594 31.700 -0.026 0.000 1.936 10 V N -2.617 117.311 119.914 0.024 0.000 3.130 10 V HA 0.874 4.994 4.120 -0.002 0.000 0.310 10 V C -0.147 175.970 176.094 0.040 0.000 1.158 10 V CA -1.791 60.525 62.300 0.026 0.000 1.029 10 V CB 1.522 33.359 31.823 0.024 0.000 1.057 10 V HN 0.195 nan 8.190 nan 0.000 0.436 11 A N 2.161 125.003 122.820 0.037 0.000 2.531 11 A HA 0.475 4.794 4.320 -0.002 0.000 0.236 11 A C 0.138 177.762 177.584 0.067 0.000 1.062 11 A CA 0.103 52.169 52.037 0.048 0.000 0.760 11 A CB -0.107 18.913 19.000 0.035 0.000 0.995 11 A HN 0.848 nan 8.150 nan 0.000 0.501 12 Q N 0.895 120.757 119.800 0.103 0.000 2.348 12 Q HA 0.508 4.847 4.340 -0.002 0.000 0.265 12 Q C 0.042 176.145 176.000 0.171 0.000 0.998 12 Q CA -0.227 55.676 55.803 0.167 0.000 0.831 12 Q CB 1.676 30.561 28.738 0.245 0.000 1.251 12 Q HN 0.866 nan 8.270 nan 0.000 0.456 13 A N 2.625 125.495 122.820 0.083 0.000 2.425 13 A HA 0.348 4.667 4.320 -0.002 0.000 0.242 13 A C 0.869 178.366 177.584 -0.145 0.000 1.077 13 A CA -0.012 52.022 52.037 -0.006 0.000 0.781 13 A CB 0.130 19.116 19.000 -0.023 0.000 1.020 13 A HN 0.952 nan 8.150 nan 0.000 0.494 14 L N -1.520 119.582 121.223 -0.201 0.000 4.950 14 L HA -0.225 4.114 4.340 -0.002 0.000 0.413 14 L C -0.926 175.623 176.870 -0.534 0.000 1.020 14 L CA 0.498 55.116 54.840 -0.370 0.000 1.239 14 L CB -2.619 39.178 42.059 -0.435 0.000 2.004 14 L HN 0.795 nan 8.230 nan 0.000 0.658 15 Y N -0.290 120.007 120.300 -0.005 0.000 2.536 15 Y HA 0.686 5.235 4.550 -0.002 0.000 0.347 15 Y C -1.684 174.194 175.900 -0.037 0.000 1.000 15 Y CA -2.533 55.564 58.100 -0.006 0.000 1.051 15 Y CB 0.627 39.088 38.460 0.001 0.000 1.259 15 Y HN -0.171 nan 8.280 nan 0.000 0.468 16 P HA 0.323 nan 4.420 nan 0.000 0.274 16 P C -0.988 176.207 177.300 -0.176 0.000 1.246 16 P CA -0.356 62.691 63.100 -0.089 0.000 0.795 16 P CB 0.931 32.542 31.700 -0.148 0.000 1.006 17 T N 0.368 114.735 114.554 -0.313 0.000 2.916 17 T HA 0.408 4.757 4.350 -0.002 0.000 0.298 17 T C -0.477 173.983 174.700 -0.399 0.000 1.031 17 T CA -0.550 61.398 62.100 -0.253 0.000 0.993 17 T CB 1.068 69.887 68.868 -0.082 0.000 1.045 17 T HN 0.380 nan 8.240 nan 0.000 0.454 18 H N 1.596 120.693 119.070 0.045 0.000 2.676 18 H HA 0.343 4.898 4.556 -0.002 0.000 0.352 18 H C -1.772 173.579 175.328 0.038 0.000 1.193 18 H CA -2.116 53.958 56.048 0.042 0.000 1.243 18 H CB 1.519 31.309 29.762 0.048 0.000 1.751 18 H HN 0.321 nan 8.280 nan 0.000 0.567 19 P HA -0.066 nan 4.420 nan 0.000 0.221 19 P C -0.119 177.236 177.300 0.092 0.000 1.150 19 P CA 0.957 64.118 63.100 0.102 0.000 0.800 19 P CB 0.497 32.248 31.700 0.085 0.000 0.787 20 S N -4.190 111.576 115.700 0.111 0.000 2.588 20 S HA 0.287 4.756 4.470 -0.002 0.000 0.269 20 S C 0.874 175.530 174.600 0.094 0.000 1.157 20 S CA -0.069 58.182 58.200 0.086 0.000 0.824 20 S CB 0.766 64.002 63.200 0.061 0.000 1.126 20 S HN 0.027 nan 8.310 nan 0.000 0.464 21 T N -0.806 113.798 114.554 0.085 0.000 2.867 21 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 21 T C 1.546 176.280 174.700 0.057 0.000 1.057 21 T CA 1.388 63.539 62.100 0.086 0.000 1.136 21 T CB -0.550 68.379 68.868 0.103 0.000 0.874 21 T HN 0.716 nan 8.240 nan 0.000 0.466 22 K N 1.517 121.945 120.400 0.046 0.000 2.020 22 K HA -0.230 4.089 4.320 -0.002 0.000 0.212 22 K C 1.813 178.423 176.600 0.016 0.000 1.050 22 K CA 2.302 58.610 56.287 0.034 0.000 0.929 22 K CB -0.438 32.080 32.500 0.030 0.000 0.714 22 K HN 0.380 nan 8.250 nan 0.000 0.443 23 D N -0.059 120.343 120.400 0.004 0.000 2.117 23 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 23 D C 1.779 177.956 176.300 -0.206 0.000 0.987 23 D CA 1.453 55.418 54.000 -0.058 0.000 0.829 23 D CB -0.071 40.730 40.800 0.002 0.000 0.961 23 D HN 0.404 nan 8.370 nan 0.000 0.460 24 A N 0.256 122.994 122.820 -0.137 0.000 1.933 24 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 24 A C 2.129 179.681 177.584 -0.053 0.000 1.175 24 A CA 0.916 52.850 52.037 -0.171 0.000 0.628 24 A CB -0.694 18.360 19.000 0.090 0.000 0.814 24 A HN 0.189 nan 8.150 nan 0.000 0.444 25 L N -0.841 120.404 121.223 0.036 0.000 2.056 25 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 25 L C 2.587 179.554 176.870 0.161 0.000 1.078 25 L CA 1.620 56.565 54.840 0.174 0.000 0.749 25 L CB -0.645 41.526 42.059 0.187 0.000 0.901 25 L HN 0.450 nan 8.230 nan 0.000 0.433 26 E N -0.165 120.054 120.200 0.031 0.000 2.070 26 E HA -0.239 4.110 4.350 -0.002 0.000 0.197 26 E C 2.163 178.742 176.600 -0.036 0.000 1.004 26 E CA 1.324 57.712 56.400 -0.021 0.000 0.805 26 E CB -0.012 29.665 29.700 -0.039 0.000 0.744 26 E HN 0.410 nan 8.360 nan 0.000 0.451 27 E N 0.188 120.334 120.200 -0.091 0.000 2.107 27 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 27 E C 2.072 178.705 176.600 0.055 0.000 0.982 27 E CA 0.868 57.225 56.400 -0.072 0.000 0.809 27 E CB -0.175 29.376 29.700 -0.248 0.000 0.756 27 E HN 0.240 nan 8.360 nan 0.000 0.459 28 A N 1.555 124.456 122.820 0.135 0.000 1.933 28 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 28 A C 2.204 180.011 177.584 0.372 0.000 1.175 28 A CA 1.693 53.917 52.037 0.312 0.000 0.628 28 A CB -0.349 18.858 19.000 0.344 0.000 0.814 28 A HN 0.026 nan 8.150 nan 0.000 0.444 29 R N 0.002 120.578 120.500 0.126 0.000 2.115 29 R HA 0.072 4.411 4.340 -0.002 0.000 0.230 29 R C 1.779 178.021 176.300 -0.098 0.000 1.111 29 R CA 1.156 57.094 56.100 -0.269 0.000 0.976 29 R CB -0.796 29.164 30.300 -0.566 0.000 0.870 29 R HN 0.548 nan 8.270 nan 0.000 0.445 30 L N -0.315 120.886 121.223 -0.036 0.000 2.141 30 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 30 L C 1.987 178.826 176.870 -0.052 0.000 1.094 30 L CA 1.036 55.853 54.840 -0.039 0.000 0.763 30 L CB -0.303 41.742 42.059 -0.023 0.000 0.908 30 L HN 0.202 nan 8.230 nan 0.000 0.437 31 L N -1.826 119.393 121.223 -0.007 0.000 2.240 31 L HA -0.049 4.290 4.340 -0.002 0.000 0.211 31 L C 0.215 176.758 176.870 -0.545 0.000 1.106 31 L CA 0.699 55.443 54.840 -0.159 0.000 0.793 31 L CB 0.141 42.227 42.059 0.045 0.000 0.927 31 L HN 0.094 nan 8.230 nan 0.000 0.446 32 F N -0.183 119.799 119.950 0.053 0.000 2.523 32 F HA 0.295 4.823 4.527 0.000 0.000 0.322 32 F C -1.685 174.107 175.800 -0.013 0.000 1.361 32 F CA -1.516 56.523 58.000 0.065 0.000 1.151 32 F CB 0.591 39.689 39.000 0.163 0.000 1.391 32 F HN -0.147 nan 8.300 nan 0.000 0.566 33 P HA 0.096 nan 4.420 nan 0.000 0.230 33 P C 0.910 178.204 177.300 -0.009 0.000 1.168 33 P CA 0.573 63.645 63.100 -0.046 0.000 0.793 33 P CB 0.677 32.340 31.700 -0.062 0.000 0.851 34 G N -0.493 108.327 108.800 0.033 0.000 2.547 34 G HA2 0.506 4.465 3.960 -0.002 0.000 0.291 34 G HA3 0.506 4.465 3.960 -0.002 0.000 0.291 34 G C 0.067 175.019 174.900 0.087 0.000 1.211 34 G CA 0.119 45.247 45.100 0.047 0.000 0.950 34 G HN 0.397 nan 8.290 nan 0.000 0.504 35 G N -1.339 107.509 108.800 0.081 0.000 2.880 35 G HA2 0.256 4.215 3.960 -0.002 0.000 0.617 35 G HA3 0.256 4.215 3.960 -0.002 0.000 0.617 35 G C 0.228 175.193 174.900 0.108 0.000 1.493 35 G CA 0.251 45.412 45.100 0.101 0.000 0.916 35 G HN 1.855 nan 8.290 nan 0.000 0.553 36 T N -2.685 111.945 114.554 0.127 0.000 2.899 36 T HA 0.513 4.862 4.350 -0.002 0.000 0.284 36 T C 1.226 176.043 174.700 0.193 0.000 1.004 36 T CA 0.818 63.007 62.100 0.148 0.000 1.043 36 T CB 1.654 70.614 68.868 0.153 0.000 1.013 36 T HN 1.184 nan 8.240 nan 0.000 0.518 37 H N 0.055 119.190 119.070 0.108 0.000 2.352 37 H HA -0.165 4.390 4.556 -0.002 0.000 0.299 37 H C 2.061 177.499 175.328 0.183 0.000 1.097 37 H CA 2.448 58.573 56.048 0.128 0.000 1.311 37 H CB -0.335 29.474 29.762 0.078 0.000 1.377 37 H HN 0.871 nan 8.280 nan 0.000 0.504 38 H N 0.164 119.311 119.070 0.129 0.000 2.290 38 H HA -0.137 4.418 4.556 -0.002 0.000 0.298 38 H C 1.316 176.647 175.328 0.005 0.000 1.087 38 H CA 1.989 58.068 56.048 0.053 0.000 1.291 38 H CB -0.038 29.766 29.762 0.070 0.000 1.369 38 H HN 0.485 nan 8.280 nan 0.000 0.492 39 D N 0.258 120.720 120.400 0.103 0.000 2.144 39 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 39 D C 1.164 177.438 176.300 -0.044 0.000 0.984 39 D CA 0.299 54.318 54.000 0.030 0.000 0.834 39 D CB -0.659 40.201 40.800 0.100 0.000 0.955 39 D HN 0.177 nan 8.370 nan 0.000 0.465 43 A N 2.303 124.958 122.820 -0.275 0.000 1.855 43 A HA 0.131 4.450 4.320 -0.002 0.000 0.215 43 A C 1.057 178.471 177.584 -0.283 0.000 1.191 43 A CA 0.720 52.593 52.037 -0.273 0.000 0.613 43 A CB -0.332 18.476 19.000 -0.320 0.000 0.829 43 A HN 0.125 nan 8.150 nan 0.000 0.442 47 Y N 1.291 121.521 120.300 -0.117 0.000 2.163 47 Y HA -0.001 4.548 4.550 -0.001 0.000 0.288 47 Y C 2.544 178.407 175.900 -0.063 0.000 1.136 47 Y CA 2.578 60.611 58.100 -0.112 0.000 1.147 47 Y CB -0.333 38.037 38.460 -0.150 0.000 0.987 47 Y HN 0.434 nan 8.280 nan 0.000 0.509 48 H N -0.023 119.047 119.070 -0.001 0.000 2.265 48 H HA -0.226 4.329 4.556 -0.002 0.000 0.293 48 H C 2.077 177.337 175.328 -0.114 0.000 1.089 48 H CA 2.511 58.537 56.048 -0.037 0.000 1.244 48 H CB -0.346 29.401 29.762 -0.025 0.000 1.355 48 H HN 0.256 nan 8.280 nan 0.000 0.485 49 N N -0.513 118.228 118.700 0.067 0.000 2.104 49 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 49 N C 1.944 177.368 175.510 -0.144 0.000 1.024 49 N CA 1.842 54.889 53.050 -0.004 0.000 0.853 49 N CB -0.746 37.749 38.487 0.014 0.000 1.008 49 N HN 0.458 nan 8.380 nan 0.000 0.424 50 T N 1.491 115.915 114.554 -0.216 0.000 2.708 50 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 50 T C 1.931 176.439 174.700 -0.319 0.000 1.037 50 T CA 0.653 62.590 62.100 -0.272 0.000 1.146 50 T CB -0.351 68.305 68.868 -0.353 0.000 0.865 50 T HN 0.087 nan 8.240 nan 0.000 0.435 51 L N 1.297 122.256 121.223 -0.439 0.000 2.093 51 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 51 L C 2.405 179.124 176.870 -0.252 0.000 1.085 51 L CA 1.367 55.989 54.840 -0.364 0.000 0.755 51 L CB -0.727 41.112 42.059 -0.367 0.000 0.904 51 L HN 0.066 nan 8.230 nan 0.000 0.435 52 V N -0.020 119.725 119.914 -0.283 0.000 2.343 52 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 52 V C 2.660 178.670 176.094 -0.139 0.000 1.051 52 V CA 2.142 64.312 62.300 -0.216 0.000 1.036 52 V CB -0.704 30.982 31.823 -0.229 0.000 0.654 52 V HN 0.536 nan 8.190 nan 0.000 0.451 53 K N -0.062 120.258 120.400 -0.133 0.000 2.026 53 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 53 K C 1.093 177.638 176.600 -0.092 0.000 1.048 53 K CA 0.876 57.105 56.287 -0.097 0.000 0.929 53 K CB -0.123 32.322 32.500 -0.092 0.000 0.713 53 K HN 0.303 nan 8.250 nan 0.000 0.439 57 E N 1.719 121.895 120.200 -0.039 0.000 2.285 57 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 57 E C 0.982 177.566 176.600 -0.028 0.000 0.997 57 E CA 0.591 56.971 56.400 -0.033 0.000 0.845 57 E CB -0.272 29.406 29.700 -0.037 0.000 0.782 57 E HN 0.196 nan 8.360 nan 0.000 0.491 58 Q N -0.743 119.039 119.800 -0.029 0.000 2.535 58 Q HA 0.427 4.766 4.340 -0.002 0.000 0.228 58 Q C 0.330 176.319 176.000 -0.018 0.000 1.062 58 Q CA 0.085 55.874 55.803 -0.023 0.000 0.967 58 Q CB 0.957 29.681 28.738 -0.023 0.000 1.273 58 Q HN 0.776 nan 8.270 nan 0.000 0.554 59 C N 0.000 119.292 119.300 -0.014 0.000 2.653 59 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 59 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 59 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 59 C HN 0.000 nan 8.230 nan 0.000 0.568