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 2evq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTWNPATGKW TE 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 K HA 0.000 4.442 4.320 0.203 0.000 0.191 1 K C 0.000 176.852 176.600 0.420 0.000 0.988 1 K CA 0.000 56.416 56.287 0.214 0.000 0.838 1 K CB 0.000 32.581 32.500 0.136 0.000 1.064 2 T N 1.270 116.128 114.554 0.507 0.000 2.876 2 T HA 0.247 4.910 4.350 0.523 0.000 0.289 2 T C -1.965 172.879 174.700 0.241 0.000 1.014 2 T CA -0.743 61.607 62.100 0.417 0.000 0.986 2 T CB 2.193 71.170 68.868 0.182 0.000 1.021 2 T HN 0.559 9.059 8.240 0.432 0.000 0.458 3 W N 6.572 127.578 121.300 -0.490 0.000 2.218 3 W HA -0.162 3.780 4.660 -1.196 0.000 0.326 3 W C -1.404 174.874 176.519 -0.402 0.000 1.276 3 W CA -0.233 56.559 57.345 -0.921 0.000 1.210 3 W CB 1.671 30.422 29.460 -1.181 0.000 1.143 3 W HN 0.290 8.461 8.180 -0.016 0.000 0.563 4 N N 7.309 125.333 118.700 -1.127 0.000 2.706 4 N HA 0.441 4.889 4.740 -0.488 0.000 0.240 4 N C -1.859 173.033 175.510 -1.031 0.000 1.039 4 N CA -3.223 49.341 53.050 -0.810 0.000 0.888 4 N CB 1.674 39.850 38.487 -0.519 0.000 1.128 4 N HN 0.668 8.034 8.380 -1.518 0.103 0.512 5 P HA -0.143 4.186 4.420 -0.151 0.000 0.219 5 P C -0.424 176.749 177.300 -0.211 0.000 1.146 5 P CA 2.028 64.974 63.100 -0.257 0.000 0.808 5 P CB -0.136 31.571 31.700 0.011 0.000 0.779 6 A N -1.939 120.747 122.820 -0.224 0.000 1.902 6 A HA -0.198 4.060 4.320 -0.104 0.000 0.217 6 A C 1.291 178.775 177.584 -0.166 0.000 1.181 6 A CA 2.300 54.244 52.037 -0.155 0.000 0.623 6 A CB 0.020 18.939 19.000 -0.135 0.000 0.818 6 A HN 0.378 8.343 8.150 -0.255 0.033 0.443 7 T N -5.719 108.685 114.554 -0.249 0.000 2.990 7 T HA 0.018 4.281 4.350 -0.146 0.000 0.249 7 T C 1.373 175.916 174.700 -0.262 0.000 1.039 7 T CA -0.137 61.832 62.100 -0.219 0.000 1.036 7 T CB 1.930 70.673 68.868 -0.208 0.000 0.994 7 T HN -0.595 7.442 8.240 -0.338 0.000 0.489 8 G N 2.612 111.134 108.800 -0.463 0.000 2.142 8 G HA2 -0.412 3.244 3.960 -0.506 0.000 0.225 8 G HA3 -0.412 3.463 3.960 -0.141 0.000 0.225 8 G C -1.312 173.157 174.900 -0.718 0.000 1.015 8 G CA 0.031 44.845 45.100 -0.477 0.000 0.716 8 G HN 0.136 8.059 8.290 -0.612 0.000 0.508 9 K N -2.051 117.734 120.400 -1.025 0.000 2.466 9 K HA 0.360 4.529 4.320 -0.251 0.000 0.260 9 K C -1.952 174.278 176.600 -0.617 0.000 1.011 9 K CA -2.344 53.605 56.287 -0.563 0.000 0.871 9 K CB 3.853 36.243 32.500 -0.183 0.000 1.404 9 K HN -0.696 6.868 8.250 -1.143 0.000 0.450 10 W N 0.839 122.135 121.300 -0.006 0.000 2.316 10 W HA 0.344 5.254 4.660 0.142 -0.165 0.321 10 W C 0.930 177.452 176.519 0.005 0.000 1.203 10 W CA -0.148 57.259 57.345 0.103 0.000 1.214 10 W CB 1.392 30.976 29.460 0.206 0.000 1.169 10 W HN 0.207 8.585 8.180 0.330 0.000 0.561 11 T N 1.115 115.826 114.554 0.263 0.000 2.895 11 T HA 0.410 4.821 4.350 0.103 0.000 0.283 11 T C -1.138 173.668 174.700 0.176 0.000 1.014 11 T CA -1.682 60.506 62.100 0.146 0.000 1.037 11 T CB 2.600 71.505 68.868 0.063 0.000 1.006 11 T HN 1.122 9.442 8.240 0.320 0.112 0.468 12 E N 0.000 120.265 120.200 0.108 0.000 2.725 12 E HA 0.000 4.403 4.350 0.088 0.000 0.291 12 E CA 0.000 56.448 56.400 0.080 0.000 0.976 12 E CB 0.000 29.738 29.700 0.063 0.000 0.812 12 E HN 0.000 8.408 8.360 0.080 0.000 0.440