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 1q1t_1_B DATA FIRST_RESID 123 DATA SEQUENCE AAPPKKKRKV E 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 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A C 0.000 177.584 177.584 -0.000 0.000 1.274 123 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 123 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 124 A N 1.263 124.083 122.820 -0.000 0.000 2.366 124 A HA 0.673 4.993 4.320 -0.000 0.000 0.249 124 A C -1.626 175.958 177.584 -0.000 0.000 1.084 124 A CA -0.614 51.423 52.037 -0.000 0.000 0.794 124 A CB -0.852 18.148 19.000 -0.000 0.000 1.034 124 A HN 0.808 8.958 8.150 -0.000 0.000 0.491 125 P HA 0.246 4.666 4.420 -0.000 0.000 0.267 125 P C -2.558 174.742 177.300 -0.000 0.000 1.200 125 P CA -0.666 62.434 63.100 -0.000 0.000 0.772 125 P CB -0.773 30.927 31.700 -0.000 0.000 0.855 126 P HA 0.085 4.505 4.420 -0.000 0.000 0.266 126 P C 0.894 178.194 177.300 -0.000 0.000 1.195 126 P CA 0.086 63.186 63.100 -0.000 0.000 0.768 126 P CB 0.476 32.176 31.700 -0.000 0.000 0.838 127 K N 1.196 121.596 120.400 -0.000 0.000 2.103 127 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 127 K C 0.387 176.987 176.600 -0.000 0.000 1.052 127 K CA 1.285 57.572 56.287 -0.000 0.000 0.945 127 K CB 0.016 32.517 32.500 -0.000 0.000 0.722 127 K HN 0.446 8.696 8.250 -0.000 0.000 0.443 128 K N 0.252 120.652 120.400 -0.000 0.000 2.443 128 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 128 K C -1.151 175.449 176.600 -0.000 0.000 0.972 128 K CA -0.789 55.498 56.287 -0.000 0.000 0.833 128 K CB 2.402 34.902 32.500 -0.000 0.000 1.317 128 K HN -0.215 8.035 8.250 -0.000 0.000 0.441 129 K N 1.470 121.870 120.400 -0.000 0.000 2.513 129 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 129 K C -1.244 175.356 176.600 -0.000 0.000 0.939 129 K CA -0.806 55.481 56.287 -0.000 0.000 0.793 129 K CB 2.813 35.313 32.500 -0.000 0.000 1.241 129 K HN 0.397 8.647 8.250 -0.000 0.000 0.431 130 R N 2.220 122.720 120.500 -0.000 0.000 2.312 130 R HA 0.168 4.508 4.340 -0.000 0.000 0.311 130 R C -0.642 175.658 176.300 -0.000 0.000 1.004 130 R CA -0.569 55.531 56.100 -0.000 0.000 0.902 130 R CB 0.914 31.213 30.300 -0.000 0.000 1.073 130 R HN 0.438 8.708 8.270 -0.000 0.000 0.457 131 K N 4.449 124.849 120.400 -0.000 0.000 2.262 131 K HA 0.118 4.438 4.320 -0.000 0.000 0.288 131 K C -0.863 175.737 176.600 -0.000 0.000 1.090 131 K CA -0.362 55.925 56.287 -0.000 0.000 0.918 131 K CB 0.696 33.196 32.500 -0.000 0.000 1.139 131 K HN 0.351 8.601 8.250 -0.000 0.000 0.462 132 V N 4.032 123.946 119.914 -0.000 0.000 2.614 132 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 132 V C 0.566 176.660 176.094 -0.000 0.000 1.049 132 V CA 1.195 63.495 62.300 -0.000 0.000 1.038 132 V CB 0.230 32.053 31.823 -0.000 0.000 0.980 132 V HN 1.113 9.303 8.190 -0.000 0.000 0.481 133 E N 0.000 120.200 120.200 -0.000 0.000 0.000 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 133 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 133 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 133 E HN 0.000 8.360 8.360 -0.000 0.000 0.000