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 2ytn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGK KPYKCNECGK VFTQNSHLAR HRGIHTGEKP SGPSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.348 115.351 115.700 -0.001 0.000 2.543 2 S HA 0.156 4.626 4.470 -0.001 0.000 0.274 2 S C -1.002 173.598 174.600 -0.001 0.000 1.149 2 S CA -0.399 57.800 58.200 -0.001 0.000 0.866 2 S CB 2.185 65.384 63.200 -0.001 0.000 1.111 2 S HN -0.260 8.050 8.310 -0.001 0.000 0.457 3 S N 2.191 117.890 115.700 -0.001 0.000 2.555 3 S HA -0.057 4.412 4.470 -0.002 0.000 0.293 3 S C 0.684 175.283 174.600 -0.002 0.000 1.248 3 S CA 0.357 58.556 58.200 -0.002 0.000 1.096 3 S CB 0.488 63.687 63.200 -0.002 0.000 0.881 3 S HN 0.014 8.323 8.310 -0.001 0.000 0.498 4 G N 4.318 113.117 108.800 -0.002 0.000 2.370 4 G HA2 0.088 4.047 3.960 -0.002 0.000 0.272 4 G HA3 0.088 4.046 3.960 -0.002 0.000 0.272 4 G C -0.788 174.111 174.900 -0.002 0.000 1.208 4 G CA -0.355 44.744 45.100 -0.002 0.000 0.856 4 G HN 0.201 8.490 8.290 -0.002 0.000 0.500 5 S N 2.138 117.837 115.700 -0.002 0.000 2.652 5 S HA -0.005 4.463 4.470 -0.003 0.000 0.270 5 S C -0.397 174.201 174.600 -0.003 0.000 1.243 5 S CA -0.506 57.693 58.200 -0.003 0.000 0.999 5 S CB 1.003 64.202 63.200 -0.002 0.000 0.973 5 S HN -0.079 8.230 8.310 -0.002 0.000 0.544 6 S N -0.360 115.338 115.700 -0.004 0.000 2.580 6 S HA 0.073 4.540 4.470 -0.005 0.000 0.281 6 S C -1.572 173.024 174.600 -0.007 0.000 1.129 6 S CA -0.280 57.917 58.200 -0.006 0.000 0.862 6 S CB 1.096 64.292 63.200 -0.006 0.000 1.090 6 S HN 0.099 8.407 8.310 -0.004 0.000 0.451 7 G N 2.885 111.680 108.800 -0.009 0.000 3.436 7 G HA2 -0.141 3.810 3.960 -0.014 0.000 0.685 7 G HA3 -0.141 3.812 3.960 -0.011 0.000 0.685 7 G C -0.793 174.101 174.900 -0.010 0.000 1.039 7 G CA -0.496 44.597 45.100 -0.011 0.000 0.879 7 G HN 0.525 8.810 8.290 -0.008 0.000 0.478 8 T N 2.735 117.281 114.554 -0.013 0.000 2.901 8 T HA 0.004 4.351 4.350 -0.006 0.000 0.252 8 T C 0.747 175.440 174.700 -0.012 0.000 1.035 8 T CA 0.576 62.670 62.100 -0.010 0.000 1.142 8 T CB 0.699 69.561 68.868 -0.010 0.000 0.869 8 T HN 0.254 8.484 8.240 -0.015 0.000 0.442 9 G N 0.933 109.720 108.800 -0.022 0.000 3.561 9 G HA2 0.100 4.048 3.960 -0.021 0.000 0.248 9 G HA3 0.100 4.047 3.960 -0.022 0.000 0.248 9 G C -0.800 174.072 174.900 -0.046 0.000 3.909 9 G CA -0.124 44.960 45.100 -0.027 0.000 0.463 9 G HN -0.591 7.684 8.290 -0.026 0.000 0.270 10 K N -0.351 120.024 120.400 -0.042 0.000 2.097 10 K HA -0.379 3.909 4.320 -0.054 0.000 0.214 10 K C 0.847 177.403 176.600 -0.074 0.000 1.052 10 K CA 1.604 57.860 56.287 -0.052 0.000 0.932 10 K CB -0.002 32.475 32.500 -0.039 0.000 0.716 10 K HN 0.039 8.270 8.250 -0.032 0.000 0.455 11 K N -1.987 118.375 120.400 -0.064 0.000 2.606 11 K HA -0.170 4.112 4.320 -0.064 0.000 0.279 11 K C -0.850 175.660 176.600 -0.150 0.000 0.961 11 K CA -0.295 55.948 56.287 -0.074 0.000 1.002 11 K CB -0.107 32.368 32.500 -0.041 0.000 0.871 11 K HN -0.337 7.881 8.250 -0.047 0.004 0.508 12 P HA -0.102 3.990 4.420 -0.548 0.000 0.214 12 P C -1.060 175.698 177.300 -0.904 0.000 1.162 12 P CA 1.424 64.235 63.100 -0.483 0.000 0.874 12 P CB 0.718 32.312 31.700 -0.177 0.000 0.784 13 Y N -5.479 114.867 120.300 0.076 0.000 2.348 13 Y HA 0.077 4.681 4.550 0.090 0.000 0.321 13 Y C -2.237 173.767 175.900 0.174 0.000 1.163 13 Y CA -1.093 57.078 58.100 0.119 0.000 1.070 13 Y CB 2.023 40.566 38.460 0.138 0.000 1.250 13 Y HN -0.664 7.661 8.280 0.075 0.000 0.425 14 K N 2.863 123.420 120.400 0.260 0.000 2.328 14 K HA 0.706 5.345 4.320 0.243 -0.173 0.246 14 K C -1.705 175.048 176.600 0.256 0.000 0.955 14 K CA -2.229 54.191 56.287 0.221 0.000 0.817 14 K CB 4.080 36.643 32.500 0.105 0.000 1.208 14 K HN 0.062 8.439 8.250 0.211 0.000 0.432 15 C N 5.386 124.862 119.300 0.293 0.000 2.256 15 C HA 0.179 4.808 4.460 0.281 0.000 0.333 15 C C 0.357 175.453 174.990 0.177 0.000 1.183 15 C CA -0.513 58.687 59.018 0.303 0.000 1.692 15 C CB -0.995 27.045 27.740 0.500 0.000 2.274 15 C HN 0.613 8.902 8.230 0.273 0.105 0.509 16 N N 7.123 125.895 118.700 0.118 0.000 2.585 16 N HA -0.222 4.552 4.740 0.057 0.000 0.188 16 N C 0.574 176.091 175.510 0.011 0.000 1.102 16 N CA 1.988 55.073 53.050 0.058 0.000 0.920 16 N CB -0.391 38.122 38.487 0.043 0.000 0.963 16 N HN 0.605 9.062 8.380 0.129 0.000 0.447 17 E N -0.867 119.325 120.200 -0.014 0.000 2.042 17 E HA -0.038 4.207 4.350 -0.175 0.000 0.189 17 E C 0.217 176.726 176.600 -0.151 0.000 0.974 17 E CA 2.215 58.493 56.400 -0.204 0.000 0.806 17 E CB 0.735 30.086 29.700 -0.580 0.000 0.769 17 E HN 0.078 8.387 8.360 0.063 0.089 0.451 18 C N -6.131 113.192 119.300 0.037 0.000 2.378 18 C HA 0.590 5.094 4.460 0.073 0.000 0.389 18 C C 0.911 175.972 174.990 0.118 0.000 1.394 18 C CA -0.147 58.955 59.018 0.140 0.000 2.275 18 C CB 2.900 30.857 27.740 0.361 0.000 2.567 18 C HN 0.208 8.534 8.230 0.161 0.000 0.556 19 G N 1.300 110.187 108.800 0.145 0.000 2.273 19 G HA2 -0.243 3.828 3.960 0.081 0.000 0.162 19 G HA3 -0.243 3.749 3.960 0.054 0.000 0.162 19 G C -1.263 173.662 174.900 0.041 0.000 1.006 19 G CA -0.350 44.799 45.100 0.082 0.000 0.704 19 G HN -0.081 8.343 8.290 0.224 0.000 0.487 20 K N 1.274 121.702 120.400 0.047 0.000 2.436 20 K HA -0.073 4.105 4.320 -0.236 0.000 0.275 20 K C -1.136 175.278 176.600 -0.311 0.000 0.999 20 K CA 0.645 56.805 56.287 -0.212 0.000 0.980 20 K CB 1.112 33.403 32.500 -0.349 0.000 0.919 20 K HN -0.613 7.737 8.250 0.166 0.000 0.484 21 V N 3.106 122.688 119.914 -0.554 0.000 2.581 21 V HA 0.620 4.923 4.120 -0.020 -0.196 0.303 21 V C -0.437 175.253 176.094 -0.674 0.000 1.041 21 V CA -0.404 61.688 62.300 -0.347 0.000 0.907 21 V CB 2.011 33.749 31.823 -0.143 0.000 0.994 21 V HN -0.028 7.834 8.190 -0.548 0.000 0.442 22 F N 6.319 126.312 119.950 0.071 0.000 2.612 22 F HA 0.309 4.865 4.527 0.048 0.000 0.332 22 F C -0.080 175.795 175.800 0.125 0.000 1.167 22 F CA -1.189 56.857 58.000 0.077 0.000 0.970 22 F CB 1.156 40.211 39.000 0.091 0.000 1.234 22 F HN 0.768 9.328 8.300 0.434 0.000 0.453 23 T N 3.274 117.935 114.554 0.178 0.000 2.684 23 T HA -0.424 4.024 4.350 0.162 0.000 0.267 23 T C -0.079 174.770 174.700 0.248 0.000 1.032 23 T CA 4.021 66.214 62.100 0.155 0.000 1.155 23 T CB 0.081 68.968 68.868 0.032 0.000 0.857 23 T HN 0.314 8.609 8.240 0.092 0.000 0.457 24 Q N -0.866 118.969 119.800 0.058 0.000 2.307 24 Q HA 0.155 4.482 4.340 -0.022 0.000 0.262 24 Q C -0.266 175.550 176.000 -0.306 0.000 0.961 24 Q CA -1.348 54.392 55.803 -0.104 0.000 0.882 24 Q CB 1.652 30.262 28.738 -0.212 0.000 1.264 24 Q HN -0.372 7.873 8.270 -0.024 0.010 0.446 25 N N 5.648 123.760 118.700 -0.980 0.000 2.061 25 N HA -0.476 3.636 4.740 -1.046 0.000 0.193 25 N C 1.207 176.480 175.510 -0.395 0.000 1.030 25 N CA 4.371 56.788 53.050 -1.055 0.000 0.856 25 N CB -0.114 37.646 38.487 -1.211 0.000 1.023 25 N HN 0.644 8.337 8.380 -1.145 0.000 0.424 26 S N -0.424 115.126 115.700 -0.250 0.000 2.372 26 S HA -0.341 4.057 4.470 -0.121 0.000 0.227 26 S C 2.261 176.829 174.600 -0.054 0.000 1.044 26 S CA 3.747 61.886 58.200 -0.102 0.000 1.050 26 S CB -0.874 62.316 63.200 -0.017 0.000 0.901 26 S HN 0.371 8.510 8.310 -0.279 0.004 0.447 27 H N 1.021 119.978 119.070 -0.189 0.000 2.387 27 H HA -0.240 4.235 4.556 -0.135 0.000 0.299 27 H C 2.495 177.450 175.328 -0.622 0.000 1.090 27 H CA 2.429 58.354 56.048 -0.205 0.000 1.332 27 H CB 0.222 30.006 29.762 0.036 0.000 1.386 27 H HN -0.561 7.702 8.280 0.124 0.092 0.516 28 L N -0.192 120.657 121.223 -0.623 0.000 2.007 28 L HA -0.203 2.844 4.340 -2.155 0.000 0.205 28 L C 0.657 177.300 176.870 -0.378 0.000 1.073 28 L CA 2.584 56.860 54.840 -0.941 0.000 0.744 28 L CB -0.617 41.231 42.059 -0.351 0.000 0.898 28 L HN -0.220 7.695 8.230 -0.313 0.127 0.435 29 A N -0.495 122.192 122.820 -0.220 0.000 1.915 29 A HA -0.495 3.778 4.320 -0.079 0.000 0.220 29 A C 1.982 179.493 177.584 -0.122 0.000 1.198 29 A CA 3.433 55.396 52.037 -0.124 0.000 0.647 29 A CB -0.564 18.373 19.000 -0.105 0.000 0.825 29 A HN 0.402 8.414 8.150 -0.231 0.000 0.456 30 R N -4.376 116.036 120.500 -0.147 0.000 2.092 30 R HA -0.368 3.910 4.340 -0.105 0.000 0.231 30 R C 1.560 177.777 176.300 -0.138 0.000 1.119 30 R CA 2.788 58.810 56.100 -0.129 0.000 0.970 30 R CB -0.437 29.785 30.300 -0.131 0.000 0.864 30 R HN -0.293 7.878 8.270 -0.167 -0.001 0.440 31 H N 0.721 119.615 119.070 -0.295 0.000 2.293 31 H HA -0.211 4.234 4.556 -0.185 0.000 0.300 31 H C 2.148 177.377 175.328 -0.165 0.000 1.082 31 H CA 2.857 58.749 56.048 -0.259 0.000 1.308 31 H CB -0.169 29.316 29.762 -0.462 0.000 1.375 31 H HN -0.879 7.154 8.280 -0.219 0.116 0.495 32 R N -1.767 118.578 120.500 -0.258 0.000 2.228 32 R HA -0.455 3.952 4.340 -0.018 -0.078 0.259 32 R C 2.806 178.992 176.300 -0.189 0.000 1.183 32 R CA 3.407 59.430 56.100 -0.129 0.000 1.002 32 R CB -0.636 29.685 30.300 0.035 0.000 0.879 32 R HN 0.530 8.763 8.270 -0.062 0.000 0.467 33 G N -0.986 107.692 108.800 -0.204 0.000 2.476 33 G HA2 -0.272 3.633 3.960 -0.091 0.000 0.218 33 G HA3 -0.272 3.605 3.960 -0.137 0.000 0.218 33 G C 0.338 175.119 174.900 -0.199 0.000 1.164 33 G CA 1.667 46.676 45.100 -0.152 0.000 0.768 33 G HN -0.621 7.396 8.290 -0.197 0.155 0.560 34 I N -3.296 117.067 120.570 -0.346 0.000 2.479 34 I HA -0.436 3.606 4.170 -0.213 0.000 0.258 34 I C 1.073 176.994 176.117 -0.327 0.000 1.165 34 I CA 2.440 63.528 61.300 -0.354 0.000 1.422 34 I CB -0.467 37.254 38.000 -0.465 0.000 1.087 34 I HN -0.162 7.707 8.210 -0.415 0.093 0.441 35 H N 0.110 119.087 119.070 -0.155 0.000 2.284 35 H HA 0.104 4.621 4.556 -0.065 0.000 0.314 35 H C 0.960 176.252 175.328 -0.060 0.000 1.058 35 H CA 0.970 56.965 56.048 -0.089 0.000 1.394 35 H CB 0.199 29.913 29.762 -0.081 0.000 1.431 35 H HN 0.058 7.941 8.280 -0.339 0.194 0.537 36 T N -0.165 114.436 114.554 0.078 0.000 2.856 36 T HA -0.227 4.144 4.350 0.034 0.000 0.329 36 T C 0.544 175.246 174.700 0.003 0.000 1.094 36 T CA 1.039 63.156 62.100 0.028 0.000 1.112 36 T CB 0.416 69.289 68.868 0.008 0.000 1.009 36 T HN -0.562 7.731 8.240 0.088 0.000 0.550 37 G N 0.449 109.251 108.800 0.002 0.000 2.685 37 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.387 37 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.387 37 G C -1.519 173.381 174.900 -0.001 0.000 1.324 37 G CA -0.743 44.354 45.100 -0.005 0.000 0.878 37 G HN -0.321 7.972 8.290 0.005 0.000 0.527 38 E N -2.583 117.614 120.200 -0.004 0.000 2.297 38 E HA -0.275 4.074 4.350 -0.003 0.000 0.228 38 E C -1.527 175.075 176.600 0.003 0.000 1.213 38 E CA 0.494 56.893 56.400 -0.001 0.000 0.712 38 E CB -0.357 29.342 29.700 -0.001 0.000 1.202 38 E HN -0.284 8.072 8.360 -0.007 0.000 0.376 39 K N 0.626 121.027 120.400 0.002 0.000 2.762 39 K HA 0.367 4.689 4.320 0.005 0.000 0.180 39 K C -2.196 174.404 176.600 0.001 0.000 1.067 39 K CA -2.371 53.917 56.287 0.003 0.000 0.973 39 K CB -0.011 32.491 32.500 0.004 0.000 1.290 39 K HN -0.306 7.944 8.250 -0.000 0.000 0.604 40 P HA 0.096 4.516 4.420 -0.001 0.000 0.272 40 P C -0.157 177.144 177.300 0.001 0.000 1.240 40 P CA -0.543 62.557 63.100 0.000 0.000 0.791 40 P CB 0.832 32.532 31.700 0.000 0.000 0.978 41 S N 1.514 117.214 115.700 0.000 0.000 2.457 41 S HA 0.107 4.577 4.470 0.001 0.000 0.216 41 S C -0.103 174.497 174.600 0.000 0.000 1.392 41 S CA -0.548 57.652 58.200 0.000 0.000 1.102 41 S CB -0.128 63.072 63.200 -0.000 0.000 1.114 41 S HN 0.102 8.411 8.310 -0.000 0.000 0.484 42 G N 4.858 113.658 108.800 0.001 0.000 2.601 42 G HA2 -0.244 3.716 3.960 0.001 0.000 0.261 42 G HA3 -0.244 3.716 3.960 0.001 0.000 0.261 42 G C -2.457 172.443 174.900 0.000 0.000 1.289 42 G CA -0.718 44.383 45.100 0.001 0.000 0.920 42 G HN -0.440 7.851 8.290 0.001 0.000 0.571 43 P HA 0.327 4.747 4.420 0.000 0.000 0.272 43 P C -0.315 176.984 177.300 -0.000 0.000 1.223 43 P CA -0.150 62.950 63.100 0.000 0.000 0.784 43 P CB 1.937 33.637 31.700 0.000 0.000 0.923 44 S N 0.807 116.507 115.700 -0.000 0.000 2.384 44 S HA -0.086 4.383 4.470 -0.001 0.000 0.217 44 S C 0.463 175.063 174.600 -0.001 0.000 1.041 44 S CA 0.975 59.174 58.200 -0.001 0.000 0.948 44 S CB 0.322 63.521 63.200 -0.001 0.000 0.872 44 S HN -0.173 8.136 8.310 -0.000 0.000 0.512 45 S N 1.541 117.241 115.700 -0.001 0.000 3.749 45 S HA -0.080 4.389 4.470 -0.000 0.000 0.348 45 S C -0.727 173.873 174.600 -0.001 0.000 1.045 45 S CA -0.135 58.065 58.200 -0.001 0.000 1.051 45 S CB -0.710 62.490 63.200 -0.000 0.000 0.898 45 S HN 0.024 8.333 8.310 -0.001 0.000 0.472 46 G N 0.000 108.799 108.800 -0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.289 8.290 -0.001 0.000 0.925