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 1hr0_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.792 174.900 -0.180 0.000 0.946 2 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 3 K N -0.627 119.637 120.400 -0.227 0.000 2.455 3 K HA -0.146 4.174 4.320 0.000 0.000 0.200 3 K C 1.954 178.186 176.600 -0.614 0.000 1.045 3 K CA 1.597 57.648 56.287 -0.393 0.000 0.932 3 K CB -0.070 32.082 32.500 -0.580 0.000 0.754 3 K HN 0.505 nan 8.250 nan 0.000 0.486 4 G N 0.082 108.608 108.800 -0.456 0.000 3.020 4 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 4 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 4 G C -0.159 174.602 174.900 -0.230 0.000 1.144 4 G CA -0.317 44.527 45.100 -0.425 0.000 0.760 4 G HN 0.106 nan 8.290 nan 0.000 0.548 5 D N 1.531 121.824 120.400 -0.178 0.000 2.402 5 D HA 0.055 4.695 4.640 0.000 0.000 0.235 5 D C 1.710 177.940 176.300 -0.116 0.000 1.226 5 D CA -0.541 53.377 54.000 -0.138 0.000 0.918 5 D CB 0.462 41.181 40.800 -0.136 0.000 1.043 5 D HN 0.398 nan 8.370 nan 0.000 0.506 6 R N 2.968 123.416 120.500 -0.087 0.000 2.366 6 R HA -0.061 4.279 4.340 0.000 0.000 0.201 6 R C 0.502 176.756 176.300 -0.077 0.000 1.057 6 R CA 0.461 56.538 56.100 -0.039 0.000 1.086 6 R CB -0.164 30.140 30.300 0.006 0.000 0.914 6 R HN 0.221 nan 8.270 nan 0.000 0.476 7 R N -0.180 120.193 120.500 -0.211 0.000 2.772 7 R HA 0.198 4.538 4.340 0.000 0.000 0.358 7 R C -1.215 174.634 176.300 -0.752 0.000 1.143 7 R CA -0.354 55.427 56.100 -0.531 0.000 1.153 7 R CB 0.647 30.590 30.300 -0.593 0.000 1.329 7 R HN 0.225 nan 8.270 nan 0.000 0.615 8 T N -3.427 110.958 114.554 -0.281 0.000 2.792 8 T HA 0.339 4.689 4.350 0.000 0.000 0.303 8 T C 0.464 175.188 174.700 0.040 0.000 1.310 8 T CA -1.040 60.993 62.100 -0.111 0.000 1.007 8 T CB 1.972 70.778 68.868 -0.103 0.000 1.335 8 T HN 0.069 nan 8.240 nan 0.000 0.504 9 R N 0.625 121.170 120.500 0.074 0.000 2.132 9 R HA -0.009 4.331 4.340 0.000 0.000 0.233 9 R C 2.532 178.865 176.300 0.056 0.000 1.125 9 R CA 2.141 58.289 56.100 0.080 0.000 0.914 9 R CB -0.819 29.521 30.300 0.067 0.000 0.845 9 R HN 0.748 nan 8.270 nan 0.000 0.431 10 R N -1.033 119.491 120.500 0.039 0.000 2.127 10 R HA -0.066 4.274 4.340 0.000 0.000 0.238 10 R C 2.268 178.612 176.300 0.075 0.000 1.134 10 R CA 1.292 57.423 56.100 0.053 0.000 0.975 10 R CB -0.649 29.668 30.300 0.029 0.000 0.865 10 R HN 0.513 nan 8.270 nan 0.000 0.447 11 G N 1.061 109.878 108.800 0.029 0.000 2.469 11 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 11 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 11 G C 1.292 176.253 174.900 0.102 0.000 1.150 11 G CA 0.925 46.045 45.100 0.033 0.000 0.763 11 G HN 0.166 nan 8.290 nan 0.000 0.561 12 K N 0.232 120.673 120.400 0.070 0.000 2.044 12 K HA 0.226 4.546 4.320 0.000 0.000 0.204 12 K C 2.436 179.024 176.600 -0.020 0.000 1.049 12 K CA 0.342 56.648 56.287 0.032 0.000 0.945 12 K CB -0.446 32.066 32.500 0.020 0.000 0.724 12 K HN 0.358 nan 8.250 nan 0.000 0.440 13 I N -0.951 119.614 120.570 -0.008 0.000 2.194 13 I HA -0.308 3.862 4.170 0.000 0.000 0.246 13 I C 2.023 178.148 176.117 0.013 0.000 1.093 13 I CA 1.409 62.687 61.300 -0.038 0.000 1.355 13 I CB -0.319 37.690 38.000 0.016 0.000 1.046 13 I HN 0.286 nan 8.210 nan 0.000 0.413 14 W N 1.956 123.214 121.300 -0.069 0.000 2.380 14 W HA -0.114 4.546 4.660 -0.000 0.000 0.317 14 W C 2.503 178.990 176.519 -0.055 0.000 1.196 14 W CA 1.056 58.370 57.345 -0.052 0.000 1.307 14 W CB -0.071 29.365 29.460 -0.040 0.000 1.157 14 W HN -0.154 nan 8.180 nan 0.000 0.483 15 R N 0.793 121.462 120.500 0.282 0.000 2.369 15 R HA 0.032 4.372 4.340 0.000 0.000 0.200 15 R C 1.262 177.534 176.300 -0.047 0.000 1.046 15 R CA 1.018 57.195 56.100 0.129 0.000 1.057 15 R CB -1.376 29.038 30.300 0.190 0.000 0.888 15 R HN 0.400 nan 8.270 nan 0.000 0.474 16 G N 2.030 110.763 108.800 -0.112 0.000 2.356 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.296 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.296 16 G C 0.286 175.084 174.900 -0.170 0.000 1.022 16 G CA 1.096 46.097 45.100 -0.165 0.000 0.961 16 G HN 0.486 nan 8.290 nan 0.000 0.510 17 T N -3.080 111.363 114.554 -0.184 0.000 2.883 17 T HA 0.787 5.137 4.350 0.000 0.000 0.284 17 T C -0.637 173.886 174.700 -0.294 0.000 1.041 17 T CA -1.088 60.931 62.100 -0.135 0.000 1.007 17 T CB 2.280 71.151 68.868 0.005 0.000 1.220 17 T HN 0.418 nan 8.240 nan 0.000 0.552 18 Y N -1.364 118.965 120.300 0.048 0.000 2.492 18 Y HA 0.685 5.235 4.550 0.000 0.000 0.346 18 Y C 0.623 176.551 175.900 0.046 0.000 0.997 18 Y CA -0.473 57.653 58.100 0.044 0.000 1.025 18 Y CB 2.721 41.196 38.460 0.026 0.000 1.263 18 Y HN 1.283 nan 8.280 nan 0.000 0.454 19 G N 1.214 110.141 108.800 0.212 0.000 2.510 19 G HA2 0.105 4.065 3.960 0.000 0.000 0.277 19 G HA3 0.105 4.065 3.960 0.000 0.000 0.277 19 G C -0.298 174.621 174.900 0.031 0.000 1.223 19 G CA -0.613 44.558 45.100 0.119 0.000 0.887 19 G HN 0.512 nan 8.290 nan 0.000 0.485 20 K N -1.001 119.352 120.400 -0.078 0.000 2.211 20 K HA -0.021 4.299 4.320 0.000 0.000 0.204 20 K C 1.391 177.716 176.600 -0.460 0.000 1.047 20 K CA 1.859 57.958 56.287 -0.313 0.000 0.935 20 K CB -0.293 31.902 32.500 -0.508 0.000 0.728 20 K HN 0.462 nan 8.250 nan 0.000 0.452 21 Y N -0.426 119.902 120.300 0.047 0.000 2.457 21 Y HA 0.233 4.783 4.550 0.000 0.000 0.263 21 Y C 0.364 176.297 175.900 0.054 0.000 1.164 21 Y CA -0.165 57.960 58.100 0.042 0.000 1.274 21 Y CB 0.693 39.172 38.460 0.030 0.000 1.097 21 Y HN -0.095 nan 8.280 nan 0.000 0.523 22 R N 0.703 121.293 120.500 0.150 0.000 2.994 22 R HA 0.235 4.575 4.340 0.000 0.000 0.219 22 R C -3.354 173.083 176.300 0.228 0.000 1.645 22 R CA -1.551 54.654 56.100 0.175 0.000 1.362 22 R CB 0.600 30.989 30.300 0.148 0.000 1.572 22 R HN -0.084 nan 8.270 nan 0.000 0.659 23 P HA 0.052 nan 4.420 nan 0.000 0.266 23 P C 0.313 177.653 177.300 0.066 0.000 1.195 23 P CA -0.333 62.810 63.100 0.073 0.000 0.768 23 P CB 0.713 32.424 31.700 0.018 0.000 0.838 24 R N 2.084 122.533 120.500 -0.085 0.000 2.117 24 R HA -0.050 4.290 4.340 0.000 0.000 0.243 24 R C 0.541 176.752 176.300 -0.149 0.000 1.143 24 R CA 1.574 57.483 56.100 -0.319 0.000 0.968 24 R CB -0.613 29.485 30.300 -0.337 0.000 0.863 24 R HN 0.590 nan 8.270 nan 0.000 0.444 25 K N 0.000 120.358 120.400 -0.070 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 25 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543