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 1fjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFGcPNNYQc HRHcKSIPGR cGGYcGGWHR LRcTcYRcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.687 3.960 -0.455 0.000 0.244 1 G C 0.000 174.810 174.900 -0.151 0.000 0.946 1 G CA 0.000 44.957 45.100 -0.238 0.000 0.502 2 F N -5.219 114.652 119.950 -0.132 0.000 3.093 2 F HA -0.435 3.953 4.527 -0.232 0.000 0.287 2 F C -0.419 175.349 175.800 -0.053 0.000 0.882 2 F CA 0.343 58.232 58.000 -0.184 0.000 1.063 2 F CB -0.981 37.836 39.000 -0.306 0.000 1.097 2 F HN 0.009 7.778 8.300 -0.885 0.000 0.604 3 G N -4.953 103.887 108.800 0.068 0.000 2.324 3 G HA2 -0.440 3.557 3.960 0.063 0.000 0.292 3 G HA3 -0.440 3.588 3.960 0.113 0.000 0.292 3 G C -1.491 173.480 174.900 0.118 0.000 1.079 3 G CA -0.020 45.135 45.100 0.092 0.000 1.026 3 G HN -0.067 8.184 8.290 -0.021 0.026 0.506 4 c N -1.033 117.633 118.600 0.111 0.000 2.399 4 c HA 0.379 5.103 4.570 0.130 -0.076 0.348 4 c C -1.068 173.084 174.090 0.103 0.000 1.183 4 c CA -3.130 53.274 56.329 0.124 0.000 2.023 4 c CB 2.159 44.759 42.510 0.150 0.000 2.361 4 c HN -0.180 8.102 8.230 0.087 0.000 0.521 5 P HA -0.011 4.486 4.420 0.128 0.000 0.255 5 P C -1.688 175.686 177.300 0.123 0.000 1.427 5 P CA -0.180 62.989 63.100 0.116 0.000 0.863 5 P CB -0.106 31.656 31.700 0.103 0.000 1.444 6 N N 0.451 119.223 118.700 0.121 0.000 2.412 6 N HA -0.215 4.601 4.740 0.127 0.000 0.258 6 N C 0.820 176.430 175.510 0.167 0.000 1.236 6 N CA 0.789 53.922 53.050 0.138 0.000 0.882 6 N CB 1.506 40.078 38.487 0.141 0.000 1.066 6 N HN -0.130 8.210 8.380 0.112 0.107 0.465 7 N N 4.735 123.544 118.700 0.183 0.000 2.250 7 N HA -0.222 4.639 4.740 0.201 0.000 0.181 7 N C 1.459 177.109 175.510 0.234 0.000 1.017 7 N CA 3.388 56.563 53.050 0.207 0.000 0.866 7 N CB -0.007 38.600 38.487 0.200 0.000 0.985 7 N HN 0.474 8.955 8.380 0.169 0.000 0.429 8 Y N 1.864 122.231 120.300 0.112 0.000 2.133 8 Y HA -0.478 4.125 4.550 0.089 0.000 0.287 8 Y C 1.658 177.633 175.900 0.125 0.000 1.134 8 Y CA 4.138 62.297 58.100 0.097 0.000 1.133 8 Y CB 0.151 38.645 38.460 0.057 0.000 0.987 8 Y HN -0.381 8.217 8.280 0.325 -0.122 0.502 9 Q N -2.517 117.435 119.800 0.254 0.000 2.084 9 Q HA -0.405 4.030 4.340 0.159 0.000 0.202 9 Q C 2.439 178.522 176.000 0.138 0.000 0.978 9 Q CA 3.366 59.273 55.803 0.175 0.000 0.844 9 Q CB -0.487 28.358 28.738 0.178 0.000 0.898 9 Q HN -0.188 8.581 8.270 0.311 -0.313 0.426 10 c N 0.810 119.496 118.600 0.144 0.000 2.446 10 c HA -0.213 4.562 4.570 0.148 -0.116 0.277 10 c C 2.258 176.380 174.090 0.053 0.000 1.275 10 c CA 3.124 59.522 56.329 0.116 0.000 1.727 10 c CB -1.702 40.867 42.510 0.099 0.000 2.010 10 c HN -0.400 7.926 8.230 0.161 0.000 0.486 11 H N 0.933 119.979 119.070 -0.041 0.000 2.389 11 H HA -0.337 4.150 4.556 -0.115 0.000 0.299 11 H C 2.056 177.285 175.328 -0.165 0.000 1.081 11 H CA 4.029 60.007 56.048 -0.116 0.000 1.345 11 H CB 0.147 29.831 29.762 -0.131 0.000 1.393 11 H HN 0.206 8.471 8.280 0.160 0.110 0.520 12 R N -1.429 119.062 120.500 -0.016 0.000 2.096 12 R HA -0.431 3.860 4.340 -0.081 0.000 0.235 12 R C 2.123 178.422 176.300 -0.002 0.000 1.127 12 R CA 3.621 59.687 56.100 -0.057 0.000 0.968 12 R CB -0.118 30.137 30.300 -0.076 0.000 0.861 12 R HN 0.074 8.238 8.270 -0.041 0.081 0.440 13 H N 0.820 119.857 119.070 -0.056 0.000 2.357 13 H HA -0.126 4.415 4.556 -0.024 0.000 0.301 13 H C 2.113 177.340 175.328 -0.169 0.000 1.082 13 H CA 3.437 59.441 56.048 -0.073 0.000 1.342 13 H CB -0.124 29.606 29.762 -0.055 0.000 1.389 13 H HN -0.484 7.880 8.280 0.139 0.000 0.511 14 c N -1.976 116.400 118.600 -0.373 0.000 2.422 14 c HA -0.194 4.010 4.570 -0.609 0.000 0.279 14 c C 1.886 175.757 174.090 -0.366 0.000 1.305 14 c CA 2.300 58.336 56.329 -0.489 0.000 1.757 14 c CB -1.917 40.272 42.510 -0.536 0.000 1.962 14 c HN -0.333 7.774 8.230 -0.204 0.000 0.499 15 K N -0.226 120.033 120.400 -0.235 0.000 2.057 15 K HA -0.261 3.983 4.320 -0.127 0.000 0.206 15 K C 1.635 178.152 176.600 -0.137 0.000 1.050 15 K CA 2.815 59.023 56.287 -0.132 0.000 0.935 15 K CB -0.011 32.465 32.500 -0.040 0.000 0.715 15 K HN -0.224 7.805 8.250 -0.193 0.106 0.439 16 S N -2.512 113.099 115.700 -0.149 0.000 2.423 16 S HA -0.165 4.260 4.470 -0.076 0.000 0.231 16 S C 0.660 175.163 174.600 -0.162 0.000 1.014 16 S CA 1.913 60.042 58.200 -0.117 0.000 0.965 16 S CB 0.424 63.583 63.200 -0.068 0.000 0.785 16 S HN -0.595 7.621 8.310 -0.156 0.000 0.495 17 I N 5.121 125.527 120.570 -0.273 0.000 2.556 17 I HA 0.092 4.139 4.170 -0.205 0.000 0.284 17 I C -1.807 174.207 176.117 -0.172 0.000 1.114 17 I CA -2.095 59.050 61.300 -0.257 0.000 1.418 17 I CB -0.200 37.570 38.000 -0.384 0.000 1.394 17 I HN -0.721 7.150 8.210 -0.362 0.122 0.552 18 P HA 0.080 4.453 4.420 -0.078 0.000 0.280 18 P C 0.116 177.366 177.300 -0.084 0.000 1.244 18 P CA -0.257 62.792 63.100 -0.085 0.000 0.784 18 P CB 0.517 32.180 31.700 -0.061 0.000 0.913 19 G N 2.178 110.937 108.800 -0.068 0.000 2.204 19 G HA2 -0.365 3.572 3.960 -0.038 0.000 0.244 19 G HA3 -0.365 3.564 3.960 -0.051 0.000 0.244 19 G C -1.369 173.488 174.900 -0.072 0.000 1.062 19 G CA 0.122 45.188 45.100 -0.055 0.000 0.798 19 G HN 0.429 8.682 8.290 -0.060 0.000 0.496 20 R N -2.850 117.594 120.500 -0.094 0.000 2.795 20 R HA 0.685 5.100 4.340 -0.102 -0.136 0.268 20 R C -1.849 174.385 176.300 -0.111 0.000 1.041 20 R CA -0.955 55.064 56.100 -0.135 0.000 0.927 20 R CB 3.370 33.527 30.300 -0.239 0.000 1.235 20 R HN -0.561 7.656 8.270 -0.088 0.000 0.463 21 c N -0.886 117.625 118.600 -0.149 0.000 3.003 21 c HA 0.340 4.896 4.570 -0.022 0.000 0.499 21 c C -1.067 172.927 174.090 -0.160 0.000 1.327 21 c CA -0.237 56.062 56.329 -0.049 0.000 2.544 21 c CB 3.126 45.702 42.510 0.110 0.000 3.143 21 c HN 0.186 8.257 8.230 -0.265 0.000 0.510 22 G N -1.882 106.632 108.800 -0.476 0.000 2.766 22 G HA2 0.429 3.485 3.960 -1.506 0.000 0.288 22 G HA3 0.429 4.174 3.960 -0.357 0.000 0.288 22 G C -2.950 171.130 174.900 -1.366 0.000 1.408 22 G CA -0.696 43.841 45.100 -0.940 0.000 0.852 22 G HN -0.530 7.399 8.290 -0.601 0.000 0.487 23 G N -3.421 104.834 108.800 -0.908 0.000 2.606 23 G HA2 0.749 4.465 3.960 -0.520 0.000 0.300 23 G HA3 0.749 4.392 3.960 -0.524 0.003 0.300 23 G C -2.923 171.997 174.900 0.034 0.000 1.360 23 G CA -0.037 44.776 45.100 -0.479 0.000 0.783 23 G HN -0.366 7.358 8.290 -0.944 0.000 0.484 24 Y N -5.553 114.725 120.300 -0.037 0.000 2.638 24 Y HA 0.474 5.067 4.550 0.072 0.000 0.335 24 Y C -2.518 173.418 175.900 0.059 0.000 1.155 24 Y CA -2.165 55.970 58.100 0.057 0.000 1.046 24 Y CB 1.688 40.212 38.460 0.107 0.000 1.303 24 Y HN 0.147 8.093 8.280 -0.385 0.103 0.460 25 c N 2.194 120.872 118.600 0.131 0.000 2.349 25 c HA 0.669 5.405 4.570 -0.043 -0.192 0.348 25 c C -0.107 174.072 174.090 0.149 0.000 1.223 25 c CA 0.175 56.543 56.329 0.064 0.000 1.746 25 c CB -2.179 40.413 42.510 0.137 0.000 2.360 25 c HN 0.820 9.217 8.230 0.277 0.000 0.533 26 G N 3.726 112.525 108.800 -0.002 0.000 2.596 26 G HA2 0.098 4.171 3.960 0.189 0.000 0.296 26 G HA3 0.098 4.325 3.960 0.446 0.000 0.296 26 G C -2.308 172.643 174.900 0.084 0.000 1.513 26 G CA 0.351 45.557 45.100 0.176 0.000 0.851 26 G HN 0.698 8.894 8.290 -0.155 0.000 0.548 27 G N -0.247 108.629 108.800 0.127 0.000 3.131 27 G HA2 -0.219 3.806 3.960 0.108 0.000 0.198 27 G HA3 -0.219 3.796 3.960 0.093 0.000 0.198 27 G C -1.856 173.123 174.900 0.132 0.000 1.435 27 G CA 0.204 45.371 45.100 0.112 0.000 1.016 27 G HN 0.111 8.482 8.290 0.135 0.000 0.499 28 W N 3.433 124.689 121.300 -0.073 0.000 2.443 28 W HA 0.256 4.719 4.660 -0.328 0.000 0.303 28 W C -0.928 175.490 176.519 -0.168 0.000 0.991 28 W CA -1.633 55.575 57.345 -0.228 0.000 1.522 28 W CB -0.023 29.317 29.460 -0.200 0.000 1.315 28 W HN -0.398 7.924 8.180 0.238 0.000 0.419 29 H N 5.758 124.605 119.070 -0.371 0.000 2.820 29 H HA -0.530 3.839 4.556 -0.311 0.000 0.295 29 H C -0.699 174.554 175.328 -0.125 0.000 1.187 29 H CA 0.722 56.535 56.048 -0.392 0.000 1.144 29 H CB -1.058 28.213 29.762 -0.818 0.000 1.354 29 H HN 0.427 8.430 8.280 -0.461 0.000 0.395 30 R N -6.484 114.066 120.500 0.083 0.000 3.758 30 R HA -0.472 3.951 4.340 0.139 0.000 0.299 30 R C -1.934 174.455 176.300 0.149 0.000 1.182 30 R CA 1.560 57.733 56.100 0.121 0.000 0.809 30 R CB -1.710 28.650 30.300 0.099 0.000 1.249 30 R HN 0.143 8.430 8.270 0.064 0.022 0.497 31 L N -6.301 115.049 121.223 0.213 0.000 2.672 31 L HA 0.067 4.529 4.340 0.204 0.000 0.236 31 L C -0.328 176.712 176.870 0.283 0.000 1.092 31 L CA -0.265 54.738 54.840 0.272 0.000 0.887 31 L CB 0.647 42.962 42.059 0.427 0.000 1.168 31 L HN -0.387 7.831 8.230 0.231 0.151 0.502 32 R N -0.362 120.297 120.500 0.264 0.000 2.410 32 R HA 0.000 4.530 4.340 0.317 0.000 0.288 32 R C -1.407 174.925 176.300 0.053 0.000 1.051 32 R CA -0.536 55.690 56.100 0.209 0.000 1.021 32 R CB 1.071 31.465 30.300 0.156 0.000 1.032 32 R HN -0.792 7.634 8.270 0.261 0.000 0.481 33 c N 6.115 124.707 118.600 -0.014 0.000 2.281 33 c HA 0.419 5.028 4.570 -0.195 -0.157 0.336 33 c C 0.193 174.066 174.090 -0.361 0.000 1.217 33 c CA -0.435 55.763 56.329 -0.218 0.000 1.730 33 c CB -0.948 41.407 42.510 -0.259 0.000 2.338 33 c HN 0.719 8.993 8.230 0.073 0.000 0.521 34 T N 8.916 123.139 114.554 -0.551 0.000 2.738 34 T HA 0.199 4.351 4.350 -0.330 0.000 0.298 34 T C -1.167 173.272 174.700 -0.435 0.000 0.962 34 T CA 0.264 62.051 62.100 -0.521 0.000 0.972 34 T CB 0.619 69.058 68.868 -0.716 0.000 0.928 34 T HN 0.944 8.735 8.240 -0.748 0.000 0.474 35 c N 6.016 124.413 118.600 -0.338 0.000 2.397 35 c HA 0.633 4.932 4.570 -0.656 -0.123 0.343 35 c C 0.175 174.082 174.090 -0.305 0.000 1.188 35 c CA -1.600 54.449 56.329 -0.467 0.000 1.992 35 c CB 1.547 43.771 42.510 -0.475 0.000 2.358 35 c HN 0.811 8.865 8.230 -0.293 0.000 0.518 36 Y N -0.600 119.662 120.300 -0.063 0.000 2.487 36 Y HA 0.413 4.948 4.550 -0.026 0.000 0.337 36 Y C -1.303 174.567 175.900 -0.049 0.000 1.076 36 Y CA -2.807 55.275 58.100 -0.030 0.000 1.115 36 Y CB 1.513 39.979 38.460 0.010 0.000 1.235 36 Y HN 0.341 7.668 8.280 -1.587 0.000 0.468 37 R N 0.936 121.518 120.500 0.137 0.000 2.590 37 R HA -0.020 4.540 4.340 0.005 -0.217 0.274 37 R C -0.157 176.215 176.300 0.120 0.000 1.061 37 R CA 0.379 56.519 56.100 0.067 0.000 1.081 37 R CB 0.521 30.844 30.300 0.039 0.000 0.984 37 R HN 0.128 8.484 8.270 0.143 0.000 0.448 38 c N 4.205 122.849 118.600 0.072 0.000 2.514 38 c HA 0.082 4.733 4.570 0.135 0.000 0.392 38 c C 0.311 174.431 174.090 0.050 0.000 1.294 38 c CA -0.359 56.019 56.329 0.082 0.000 1.957 38 c CB -0.090 42.450 42.510 0.051 0.000 2.541 38 c HN 0.095 8.341 8.230 0.028 0.000 0.569 39 G N 0.000 108.828 108.800 0.046 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 39 G CA 0.000 45.115 45.100 0.025 0.000 0.502 39 G HN 0.000 8.324 8.290 0.057 0.000 0.925