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 1djf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAPAYKKAAK KLAES 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 Q HA 0.000 4.361 4.340 0.034 0.000 0.214 1 Q C 0.000 176.015 176.000 0.025 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 2 A N 2.236 125.079 122.820 0.039 0.000 2.684 2 A HA 0.303 4.627 4.320 0.007 0.000 0.289 2 A C -2.350 175.258 177.584 0.040 0.000 1.139 2 A CA -0.739 51.314 52.037 0.027 0.000 0.793 2 A CB 0.726 19.744 19.000 0.029 0.000 1.334 2 A HN 0.421 8.607 8.150 0.059 0.000 0.408 3 P HA 0.209 4.596 4.420 -0.054 0.000 0.226 3 P C -0.847 176.304 177.300 -0.248 0.000 1.783 3 P CA -0.530 62.468 63.100 -0.170 0.000 0.980 3 P CB -1.465 30.089 31.700 -0.243 0.000 1.967 4 A N 1.817 124.604 122.820 -0.055 0.000 1.902 4 A HA -0.280 4.006 4.320 -0.056 0.000 0.217 4 A C 1.227 178.779 177.584 -0.054 0.000 1.181 4 A CA 2.827 54.846 52.037 -0.031 0.000 0.623 4 A CB -0.339 18.692 19.000 0.052 0.000 0.818 4 A HN 0.073 8.190 8.150 0.058 0.068 0.443 5 Y N -4.039 116.261 120.300 -0.000 0.000 2.274 5 Y HA -0.300 4.250 4.550 -0.000 0.000 0.290 5 Y C 1.396 177.296 175.900 -0.000 0.000 1.145 5 Y CA 2.175 60.275 58.100 -0.000 0.000 1.203 5 Y CB -1.175 37.285 38.460 -0.000 0.000 0.984 5 Y HN -0.008 8.474 8.280 0.337 0.000 0.533 6 K N 0.351 120.114 120.400 -1.063 0.000 2.057 6 K HA -0.363 3.688 4.320 -0.448 0.000 0.206 6 K C 2.296 178.737 176.600 -0.265 0.000 1.050 6 K CA 3.283 59.185 56.287 -0.642 0.000 0.935 6 K CB -0.582 31.480 32.500 -0.730 0.000 0.715 6 K HN -0.029 7.152 8.250 -1.592 0.114 0.439 7 K N -1.163 119.104 120.400 -0.222 0.000 2.097 7 K HA -0.251 4.009 4.320 -0.099 0.000 0.205 7 K C 2.167 178.729 176.600 -0.064 0.000 1.050 7 K CA 2.882 59.102 56.287 -0.111 0.000 0.938 7 K CB 0.024 32.470 32.500 -0.090 0.000 0.718 7 K HN -0.669 7.331 8.250 -0.280 0.082 0.442 8 A N -1.696 121.096 122.820 -0.047 0.000 1.930 8 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 8 A C 1.910 179.495 177.584 0.001 0.000 1.175 8 A CA 2.844 54.878 52.037 -0.005 0.000 0.627 8 A CB -0.856 18.161 19.000 0.028 0.000 0.815 8 A HN -0.292 7.724 8.150 -0.065 0.095 0.443 9 A N -1.754 121.067 122.820 0.001 0.000 1.930 9 A HA -0.296 4.040 4.320 0.027 0.000 0.217 9 A C 1.940 179.522 177.584 -0.004 0.000 1.175 9 A CA 3.034 55.079 52.037 0.014 0.000 0.627 9 A CB -0.900 18.118 19.000 0.030 0.000 0.815 9 A HN -0.153 7.988 8.150 -0.014 0.000 0.443 10 K N -2.097 118.289 120.400 -0.024 0.000 2.147 10 K HA -0.282 4.028 4.320 -0.017 0.000 0.205 10 K C 2.084 178.675 176.600 -0.015 0.000 1.049 10 K CA 3.005 59.279 56.287 -0.023 0.000 0.936 10 K CB -0.092 32.385 32.500 -0.037 0.000 0.722 10 K HN -0.430 7.794 8.250 -0.042 0.000 0.446 11 K N -0.375 120.017 120.400 -0.014 0.000 2.103 11 K HA -0.218 4.096 4.320 -0.009 0.000 0.204 11 K C 2.395 178.994 176.600 -0.002 0.000 1.052 11 K CA 2.972 59.255 56.287 -0.008 0.000 0.945 11 K CB -0.254 32.241 32.500 -0.008 0.000 0.722 11 K HN -0.628 7.502 8.250 -0.017 0.109 0.443 12 L N -0.921 120.303 121.223 0.001 0.000 2.201 12 L HA -0.218 4.125 4.340 0.005 0.000 0.212 12 L C 1.269 178.142 176.870 0.004 0.000 1.105 12 L CA 2.502 57.346 54.840 0.005 0.000 0.775 12 L CB -0.013 42.053 42.059 0.011 0.000 0.913 12 L HN -0.348 7.802 8.230 0.001 0.081 0.440 13 A N -2.238 120.584 122.820 0.002 0.000 1.975 13 A HA -0.110 4.212 4.320 0.004 0.000 0.215 13 A C 1.225 178.809 177.584 -0.000 0.000 1.170 13 A CA 1.912 53.950 52.037 0.002 0.000 0.656 13 A CB 0.124 19.125 19.000 0.001 0.000 0.821 13 A HN -0.315 7.710 8.150 0.001 0.126 0.449 14 E N -1.520 118.679 120.200 -0.002 0.000 2.079 14 E HA -0.018 4.330 4.350 -0.002 0.000 0.191 14 E C 0.950 177.548 176.600 -0.002 0.000 0.961 14 E CA 0.621 57.020 56.400 -0.003 0.000 0.823 14 E CB 0.908 30.605 29.700 -0.005 0.000 0.789 14 E HN -0.200 8.158 8.360 -0.003 0.000 0.459 15 S N 0.000 115.699 115.700 -0.002 0.000 2.498 15 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 15 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 15 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 15 S HN 0.000 8.207 8.310 -0.003 0.101 0.517