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 2wfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVVDScCRNS cSFSTLRAYC DS 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.524 174.900 -0.626 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 2 V N 0.242 119.601 119.914 -0.925 0.000 2.392 2 V HA -0.124 4.000 4.120 0.006 0.000 0.249 2 V C 2.928 178.755 176.094 -0.444 0.000 1.059 2 V CA 2.858 64.570 62.300 -0.980 0.000 1.051 2 V CB -0.454 31.000 31.823 -0.615 0.000 0.658 2 V HN 0.562 nan 8.190 nan 0.000 0.455 3 V N 0.211 119.961 119.914 -0.274 0.000 2.295 3 V HA -0.278 3.846 4.120 0.006 0.000 0.246 3 V C 2.295 178.310 176.094 -0.133 0.000 1.049 3 V CA 2.593 64.799 62.300 -0.158 0.000 1.024 3 V CB -0.886 30.875 31.823 -0.104 0.000 0.648 3 V HN 0.718 nan 8.190 nan 0.000 0.447 4 D N -0.127 120.194 120.400 -0.133 0.000 2.123 4 D HA -0.155 4.489 4.640 0.006 0.000 0.196 4 D C 2.255 178.511 176.300 -0.073 0.000 0.992 4 D CA 1.693 55.644 54.000 -0.080 0.000 0.833 4 D CB -0.019 40.752 40.800 -0.049 0.000 0.954 4 D HN 0.371 nan 8.370 nan 0.000 0.455 5 S N -1.564 114.063 115.700 -0.123 0.000 2.414 5 S HA -0.042 4.432 4.470 0.006 0.000 0.227 5 S C 1.691 176.268 174.600 -0.039 0.000 1.022 5 S CA 0.706 58.879 58.200 -0.044 0.000 0.958 5 S CB 0.229 63.453 63.200 0.041 0.000 0.797 5 S HN 0.469 nan 8.310 nan 0.000 0.493 6 c N -1.218 117.329 118.600 -0.088 0.000 3.392 6 c HA 0.390 4.963 4.570 0.006 0.000 0.301 6 c C 2.304 176.368 174.090 -0.043 0.000 1.354 6 c CA -0.917 55.381 56.329 -0.052 0.000 1.732 6 c CB -0.957 41.513 42.510 -0.067 0.000 2.269 6 c HN 0.775 nan 8.230 nan 0.000 0.673 7 C N 0.834 120.101 119.300 -0.055 0.000 2.341 7 C HA 0.217 4.680 4.460 0.006 0.000 0.372 7 C C 2.625 177.598 174.990 -0.028 0.000 1.430 7 C CA 0.404 59.398 59.018 -0.039 0.000 2.316 7 C CB -0.870 26.841 27.740 -0.048 0.000 2.416 7 C HN 0.547 nan 8.230 nan 0.000 0.583 8 R N 1.319 121.799 120.500 -0.033 0.000 2.235 8 R HA 0.179 4.523 4.340 0.006 0.000 0.213 8 R C -0.134 176.158 176.300 -0.013 0.000 1.059 8 R CA 0.727 56.814 56.100 -0.022 0.000 0.997 8 R CB -0.114 30.172 30.300 -0.024 0.000 0.884 8 R HN 0.604 nan 8.270 nan 0.000 0.462 9 N N -0.516 118.177 118.700 -0.012 0.000 2.610 9 N HA 0.099 4.843 4.740 0.006 0.000 0.264 9 N C -1.120 174.392 175.510 0.002 0.000 1.348 9 N CA -0.441 52.609 53.050 -0.001 0.000 0.819 9 N CB 2.019 40.509 38.487 0.005 0.000 1.521 9 N HN -0.048 nan 8.380 nan 0.000 0.497 10 S N -0.520 115.187 115.700 0.011 0.000 2.617 10 S HA 0.684 5.158 4.470 0.006 0.000 0.269 10 S C 0.442 175.059 174.600 0.028 0.000 1.292 10 S CA -0.535 57.676 58.200 0.019 0.000 1.010 10 S CB 0.455 63.669 63.200 0.022 0.000 0.944 10 S HN 0.734 nan 8.310 nan 0.000 0.536 11 c N 0.646 119.269 118.600 0.038 0.000 3.080 11 c HA 0.908 5.481 4.570 0.006 0.000 0.307 11 c C 0.369 174.500 174.090 0.069 0.000 1.311 11 c CA -0.480 55.881 56.329 0.053 0.000 1.533 11 c CB 0.825 43.370 42.510 0.058 0.000 1.970 11 c HN 1.122 nan 8.230 nan 0.000 0.467 12 S N 0.457 116.201 115.700 0.074 0.000 2.614 12 S HA 0.382 4.855 4.470 0.006 0.000 0.265 12 S C 0.380 175.059 174.600 0.132 0.000 1.303 12 S CA -0.170 58.092 58.200 0.102 0.000 1.000 12 S CB 0.284 63.536 63.200 0.085 0.000 0.935 12 S HN 1.114 nan 8.310 nan 0.000 0.551 13 F N 1.986 121.952 119.950 0.027 0.000 2.171 13 F HA -0.077 4.450 4.527 -0.001 0.000 0.300 13 F C 2.609 178.428 175.800 0.032 0.000 1.090 13 F CA 1.915 59.931 58.000 0.028 0.000 1.293 13 F CB -0.649 38.362 39.000 0.019 0.000 1.013 13 F HN 0.752 nan 8.300 nan 0.000 0.486 14 S N -1.532 114.225 115.700 0.095 0.000 2.402 14 S HA -0.171 4.303 4.470 0.006 0.000 0.229 14 S C 1.898 176.452 174.600 -0.076 0.000 1.021 14 S CA 1.491 59.686 58.200 -0.008 0.000 0.974 14 S CB -1.136 62.096 63.200 0.053 0.000 0.800 14 S HN 0.409 nan 8.310 nan 0.000 0.484 15 T N 2.821 117.357 114.554 -0.029 0.000 2.737 15 T HA 0.053 4.407 4.350 0.006 0.000 0.265 15 T C 1.661 176.391 174.700 0.050 0.000 1.038 15 T CA 1.235 63.336 62.100 0.001 0.000 1.144 15 T CB -0.593 68.318 68.868 0.071 0.000 0.866 15 T HN 0.278 nan 8.240 nan 0.000 0.434 16 L N 1.635 122.844 121.223 -0.023 0.000 1.990 16 L HA -0.114 4.229 4.340 0.006 0.000 0.213 16 L C 2.497 179.295 176.870 -0.120 0.000 1.072 16 L CA 1.796 56.602 54.840 -0.057 0.000 0.755 16 L CB -0.450 41.475 42.059 -0.224 0.000 0.889 16 L HN 0.024 nan 8.230 nan 0.000 0.432 17 R N -0.297 120.004 120.500 -0.331 0.000 2.139 17 R HA -0.118 4.226 4.340 0.006 0.000 0.243 17 R C 2.073 178.290 176.300 -0.138 0.000 1.145 17 R CA 1.331 57.266 56.100 -0.276 0.000 0.976 17 R CB -1.077 29.020 30.300 -0.337 0.000 0.866 17 R HN 0.564 nan 8.270 nan 0.000 0.449 18 A N -0.421 122.314 122.820 -0.141 0.000 2.119 18 A HA -0.107 4.217 4.320 0.006 0.000 0.217 18 A C 1.350 178.793 177.584 -0.235 0.000 1.153 18 A CA 0.748 52.668 52.037 -0.194 0.000 0.692 18 A CB -0.381 18.460 19.000 -0.265 0.000 0.799 18 A HN 0.338 nan 8.150 nan 0.000 0.458 19 Y N -1.082 119.170 120.300 -0.080 0.000 2.466 19 Y HA 0.081 4.636 4.550 0.007 0.000 0.272 19 Y C 1.170 177.036 175.900 -0.057 0.000 1.169 19 Y CA -0.831 57.232 58.100 -0.061 0.000 1.285 19 Y CB -0.254 38.170 38.460 -0.060 0.000 1.078 19 Y HN 0.238 nan 8.280 nan 0.000 0.523 20 C N 1.246 120.570 119.300 0.041 0.000 2.705 20 C HA 0.039 4.503 4.460 0.006 0.000 0.382 20 C C 0.441 175.435 174.990 0.006 0.000 1.322 20 C CA -0.869 58.156 59.018 0.012 0.000 2.290 20 C CB -0.021 27.707 27.740 -0.019 0.000 2.650 20 C HN 0.302 nan 8.230 nan 0.000 0.695 21 D N 0.925 121.329 120.400 0.007 0.000 2.345 21 D HA 0.475 5.119 4.640 0.006 0.000 0.247 21 D C 0.118 176.414 176.300 -0.006 0.000 1.108 21 D CA 0.457 54.458 54.000 0.001 0.000 0.894 21 D CB 0.982 41.785 40.800 0.005 0.000 1.203 21 D HN 0.782 nan 8.370 nan 0.000 0.430 22 S N 0.000 115.694 115.700 -0.010 0.000 2.498 22 S HA 0.000 4.474 4.470 0.006 0.000 0.327 22 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 22 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 22 S HN 0.000 nan 8.310 nan 0.000 0.517