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 1zr7_1_A DATA FIRST_RESID 10 DATA SEQUENCE GSWTEHKSPD GRTYYYNTET KQSTWEKPDD 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 4.027 3.960 0.112 0.000 0.244 10 G C 0.000 175.005 174.900 0.174 0.000 0.946 10 G CA 0.000 45.205 45.100 0.175 0.000 0.502 11 S N 0.296 116.144 115.700 0.247 0.000 3.082 11 S HA 0.186 4.707 4.470 0.086 0.000 0.253 11 S C -1.783 172.837 174.600 0.034 0.000 0.961 11 S CA -0.380 57.871 58.200 0.086 0.000 1.129 11 S CB 1.071 64.255 63.200 -0.027 0.000 1.083 11 S HN -0.083 8.516 8.310 0.482 0.000 0.605 12 W N 1.086 122.413 121.300 0.045 0.000 2.316 12 W HA 0.234 5.090 4.660 0.086 -0.144 0.308 12 W C 0.505 177.091 176.519 0.112 0.000 1.106 12 W CA -1.410 55.985 57.345 0.083 0.000 1.262 12 W CB -0.023 29.480 29.460 0.072 0.000 1.233 12 W HN -0.352 8.155 8.180 0.545 0.000 0.447 13 T N 1.605 116.331 114.554 0.287 0.000 2.845 13 T HA 0.226 4.642 4.350 0.111 0.000 0.288 13 T C -0.301 174.475 174.700 0.126 0.000 0.980 13 T CA -1.132 61.063 62.100 0.157 0.000 1.071 13 T CB 1.822 70.744 68.868 0.091 0.000 0.941 13 T HN 0.707 9.108 8.240 0.268 0.000 0.487 14 E N 6.810 126.990 120.200 -0.034 0.000 2.044 14 E HA 0.114 4.330 4.350 -0.223 0.000 0.282 14 E C -1.185 175.196 176.600 -0.366 0.000 1.031 14 E CA -0.343 55.939 56.400 -0.197 0.000 0.824 14 E CB 0.611 30.210 29.700 -0.168 0.000 1.076 14 E HN 0.512 8.841 8.360 -0.051 0.000 0.395 15 H N 7.122 125.910 119.070 -0.470 0.000 2.689 15 H HA 0.314 4.642 4.556 -0.380 0.000 0.346 15 H C -1.441 173.198 175.328 -1.148 0.000 1.037 15 H CA -1.342 54.332 56.048 -0.625 0.000 1.234 15 H CB 3.751 33.235 29.762 -0.463 0.000 1.572 15 H HN 0.541 8.557 8.280 -0.440 0.000 0.524 16 K N 5.223 125.374 120.400 -0.416 0.000 2.156 16 K HA 0.375 4.667 4.320 -0.359 -0.187 0.271 16 K C -0.219 176.384 176.600 0.005 0.000 0.995 16 K CA -1.628 54.502 56.287 -0.262 0.000 0.890 16 K CB 1.107 33.558 32.500 -0.083 0.000 1.073 16 K HN 0.321 8.484 8.250 -0.146 0.000 0.454 17 S N 2.702 118.600 115.700 0.331 0.000 2.580 17 S HA 0.050 4.787 4.470 0.444 0.000 0.266 17 S C 0.488 175.190 174.600 0.169 0.000 1.354 17 S CA -1.718 56.710 58.200 0.380 0.000 1.008 17 S CB 0.089 63.537 63.200 0.414 0.000 0.898 17 S HN 0.601 9.063 8.310 0.439 0.112 0.555 18 P HA 0.045 4.496 4.420 0.053 0.000 0.239 18 P C -0.758 176.578 177.300 0.059 0.000 1.184 18 P CA 1.305 64.445 63.100 0.067 0.000 0.760 18 P CB -0.217 31.511 31.700 0.047 0.000 0.884 19 D N -1.955 118.492 120.400 0.077 0.000 2.369 19 D HA 0.054 4.717 4.640 0.038 0.000 0.211 19 D C 0.151 176.481 176.300 0.050 0.000 1.077 19 D CA -0.647 53.386 54.000 0.054 0.000 0.842 19 D CB 0.693 41.522 40.800 0.049 0.000 0.947 19 D HN -0.207 8.137 8.370 0.112 0.093 0.509 20 G N 0.183 109.025 108.800 0.069 0.000 2.526 20 G HA2 -0.357 3.633 3.960 0.051 0.000 0.225 20 G HA3 -0.357 3.625 3.960 0.038 0.000 0.225 20 G C -1.277 173.668 174.900 0.076 0.000 1.120 20 G CA -0.099 45.035 45.100 0.057 0.000 0.904 20 G HN -0.443 7.729 8.290 0.089 0.172 0.498 21 R N 0.381 120.966 120.500 0.142 0.000 2.545 21 R HA 0.274 4.696 4.340 0.137 0.000 0.289 21 R C -0.968 175.510 176.300 0.297 0.000 1.327 21 R CA -2.162 54.068 56.100 0.217 0.000 1.040 21 R CB 1.346 31.800 30.300 0.258 0.000 1.176 21 R HN -0.683 7.686 8.270 0.165 0.000 0.518 22 T N 11.109 125.749 114.554 0.143 0.000 2.761 22 T HA -0.061 4.194 4.350 -0.159 0.000 0.287 22 T C -0.747 173.982 174.700 0.048 0.000 0.931 22 T CA 1.722 63.805 62.100 -0.027 0.000 1.164 22 T CB -0.690 68.120 68.868 -0.096 0.000 0.876 22 T HN 0.453 8.760 8.240 0.111 0.000 0.534 23 Y N 5.059 125.349 120.300 -0.016 0.000 2.485 23 Y HA 0.360 5.004 4.550 0.080 -0.047 0.345 23 Y C -2.886 172.907 175.900 -0.178 0.000 0.998 23 Y CA -3.262 54.810 58.100 -0.047 0.000 1.059 23 Y CB 1.780 40.142 38.460 -0.163 0.000 1.234 23 Y HN 0.339 8.135 8.280 -0.623 0.110 0.461 24 Y N -0.675 119.804 120.300 0.298 0.000 2.342 24 Y HA 0.436 5.284 4.550 0.251 -0.147 0.334 24 Y C -1.293 174.863 175.900 0.427 0.000 1.067 24 Y CA -1.719 56.576 58.100 0.324 0.000 1.128 24 Y CB 1.854 40.501 38.460 0.311 0.000 1.200 24 Y HN 0.520 9.120 8.280 0.533 0.000 0.464 25 Y N 3.639 124.167 120.300 0.381 0.000 2.326 25 Y HA 0.530 5.312 4.550 0.111 -0.166 0.329 25 Y C -2.208 173.652 175.900 -0.067 0.000 0.973 25 Y CA -2.051 56.145 58.100 0.160 0.000 1.162 25 Y CB 3.325 41.890 38.460 0.174 0.000 1.147 25 Y HN 0.829 9.432 8.280 0.537 0.000 0.456 26 N N 9.288 127.447 118.700 -0.903 0.000 2.458 26 N HA 0.107 4.285 4.740 -1.138 -0.120 0.270 26 N C 0.160 175.193 175.510 -0.795 0.000 1.102 26 N CA 0.196 52.486 53.050 -1.265 0.000 0.967 26 N CB 1.929 39.148 38.487 -2.113 0.000 1.078 26 N HN 0.381 8.163 8.380 -0.996 0.000 0.471 27 T N 2.438 116.769 114.554 -0.372 0.000 3.088 27 T HA -0.050 4.341 4.350 0.069 0.000 0.259 27 T C 0.883 175.481 174.700 -0.170 0.000 1.122 27 T CA 2.280 64.318 62.100 -0.104 0.000 1.095 27 T CB 0.287 69.162 68.868 0.010 0.000 0.930 27 T HN 0.714 8.736 8.240 -0.364 0.000 0.508 28 E N 1.587 121.614 120.200 -0.288 0.000 2.086 28 E HA -0.065 4.210 4.350 -0.126 0.000 0.190 28 E C 1.146 177.620 176.600 -0.210 0.000 0.975 28 E CA 2.079 58.357 56.400 -0.203 0.000 0.813 28 E CB 0.023 29.614 29.700 -0.182 0.000 0.768 28 E HN 0.081 8.217 8.360 -0.439 -0.039 0.457 29 T N -5.233 109.123 114.554 -0.331 0.000 3.054 29 T HA 0.067 4.310 4.350 -0.178 0.000 0.255 29 T C 0.003 174.519 174.700 -0.306 0.000 1.035 29 T CA -0.218 61.718 62.100 -0.274 0.000 0.941 29 T CB 1.643 70.348 68.868 -0.273 0.000 1.026 29 T HN -0.396 7.805 8.240 -0.492 -0.255 0.533 30 K N -2.663 117.492 120.400 -0.408 0.000 3.071 30 K HA -0.433 3.705 4.320 -0.435 -0.079 0.265 30 K C -1.537 174.709 176.600 -0.590 0.000 1.060 30 K CA 1.263 57.321 56.287 -0.381 0.000 0.767 30 K CB -3.286 29.189 32.500 -0.043 0.000 1.241 30 K HN -0.068 7.866 8.250 -0.437 0.053 0.486 31 Q N -2.514 116.764 119.800 -0.869 0.000 2.306 31 Q HA 0.178 4.316 4.340 -0.337 0.000 0.269 31 Q C -1.336 174.263 176.000 -0.668 0.000 1.053 31 Q CA -1.248 54.213 55.803 -0.570 0.000 0.879 31 Q CB 3.545 32.082 28.738 -0.334 0.000 1.344 31 Q HN -0.780 6.898 8.270 -0.963 0.014 0.464 32 S N -0.717 114.844 115.700 -0.231 0.000 2.549 32 S HA 0.920 5.582 4.470 0.020 -0.180 0.280 32 S C -1.239 173.288 174.600 -0.122 0.000 1.109 32 S CA -1.266 56.893 58.200 -0.069 0.000 0.905 32 S CB 3.026 66.220 63.200 -0.010 0.000 1.081 32 S HN -0.272 7.935 8.310 -0.172 0.000 0.477 33 T N 1.649 116.166 114.554 -0.062 0.000 2.843 33 T HA 0.390 4.553 4.350 -0.312 0.000 0.302 33 T C -1.575 173.068 174.700 -0.094 0.000 1.232 33 T CA -1.476 60.554 62.100 -0.117 0.000 1.009 33 T CB 1.269 70.211 68.868 0.124 0.000 1.254 33 T HN 0.737 8.937 8.240 0.107 0.104 0.504 34 W N -0.976 120.483 121.300 0.266 0.000 2.996 34 W HA 0.116 4.976 4.660 0.333 0.000 0.270 34 W C -0.276 176.426 176.519 0.305 0.000 1.280 34 W CA -0.333 57.178 57.345 0.276 0.000 1.549 34 W CB 1.164 30.727 29.460 0.172 0.000 1.079 34 W HN 0.319 8.584 8.180 0.141 0.000 0.629 35 E N -1.659 118.771 120.200 0.384 0.000 2.212 35 E HA 0.198 4.699 4.350 0.252 0.000 0.270 35 E C -0.594 175.953 176.600 -0.088 0.000 0.956 35 E CA -2.012 54.505 56.400 0.194 0.000 0.825 35 E CB 1.497 31.258 29.700 0.101 0.000 1.167 35 E HN -0.723 7.785 8.360 0.311 0.039 0.400 36 K N 0.643 120.836 120.400 -0.346 0.000 2.455 36 K HA -0.078 3.069 4.320 -1.955 0.000 0.269 36 K C -0.101 176.081 176.600 -0.696 0.000 0.972 36 K CA -0.376 55.384 56.287 -0.878 0.000 0.938 36 K CB -0.004 32.181 32.500 -0.525 0.000 0.931 36 K HN 0.288 8.456 8.250 -0.137 0.000 0.507 37 P HA -0.082 3.613 4.420 -1.209 0.000 0.230 37 P C -1.295 175.601 177.300 -0.672 0.000 1.158 37 P CA 0.998 63.442 63.100 -1.094 0.000 0.769 37 P CB 0.260 30.976 31.700 -1.641 0.000 0.807 38 D N -3.711 116.408 120.400 -0.469 0.000 2.895 38 D HA 0.033 4.507 4.640 -0.277 0.000 0.258 38 D C -0.549 175.625 176.300 -0.209 0.000 1.311 38 D CA -1.200 52.624 54.000 -0.293 0.000 0.843 38 D CB -0.890 39.769 40.800 -0.234 0.000 1.055 38 D HN -0.265 7.750 8.370 -0.491 0.060 0.486 39 D N 0.000 120.278 120.400 -0.204 0.000 6.856 39 D HA 0.000 4.573 4.640 -0.111 0.000 0.175 39 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 39 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 39 D HN 0.000 8.139 8.370 -0.258 0.076 0.683