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 1o5b_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQK 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 9 L HA 0.000 4.279 4.340 -0.102 0.000 0.249 9 L C 0.000 176.769 176.870 -0.169 0.000 1.165 9 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 9 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 10 K N 0.194 120.501 120.400 -0.155 0.000 2.395 10 K HA 0.279 4.424 4.320 -0.292 0.000 0.245 10 K C -1.545 174.956 176.600 -0.164 0.000 1.017 10 K CA -0.626 55.553 56.287 -0.180 0.000 0.852 10 K CB 2.035 34.505 32.500 -0.050 0.000 1.311 10 K HN -0.479 7.709 8.250 -0.104 0.000 0.452 11 F N 0.061 120.011 119.950 -0.000 0.000 2.471 11 F HA 0.026 4.553 4.527 -0.000 0.000 0.353 11 F C -0.060 175.740 175.800 -0.000 0.000 1.113 11 F CA 0.456 58.456 58.000 -0.000 0.000 1.262 11 F CB 0.704 39.704 39.000 -0.000 0.000 1.146 11 F HN -0.087 8.201 8.300 -0.021 0.000 0.578 12 Q N 3.298 123.217 119.800 0.199 0.000 2.533 12 Q HA 0.245 4.642 4.340 0.095 0.000 0.251 12 Q C -1.161 174.900 176.000 0.101 0.000 0.966 12 Q CA -1.163 54.704 55.803 0.107 0.000 0.714 12 Q CB 1.988 30.764 28.738 0.063 0.000 1.284 12 Q HN 0.078 8.488 8.270 0.233 0.000 0.478 13 C N 0.639 119.986 119.300 0.077 0.000 2.597 13 C HA -0.142 4.347 4.460 0.048 0.000 0.412 13 C C 1.636 176.647 174.990 0.034 0.000 1.348 13 C CA 1.292 60.336 59.018 0.043 0.000 1.769 13 C CB -0.713 27.033 27.740 0.011 0.000 2.641 13 C HN 0.519 8.792 8.230 0.073 0.000 0.612 14 G N 4.251 113.068 108.800 0.028 0.000 2.168 14 G HA2 -0.374 3.596 3.960 0.018 0.000 0.263 14 G HA3 -0.374 3.595 3.960 0.016 0.000 0.263 14 G C -0.993 173.923 174.900 0.027 0.000 0.977 14 G CA 0.349 45.462 45.100 0.022 0.000 0.659 14 G HN 0.398 8.704 8.290 0.026 0.000 0.533 15 Q N 1.373 121.196 119.800 0.038 0.000 2.278 15 Q HA 0.154 4.509 4.340 0.025 0.000 0.257 15 Q C -0.671 175.350 176.000 0.034 0.000 0.928 15 Q CA -0.537 55.286 55.803 0.034 0.000 0.932 15 Q CB 1.190 29.950 28.738 0.037 0.000 1.221 15 Q HN -0.579 7.663 8.270 0.051 0.058 0.434 16 K N 0.000 120.415 120.400 0.024 0.000 2.780 16 K HA 0.000 4.337 4.320 0.028 0.000 0.191 16 K CA 0.000 56.300 56.287 0.022 0.000 0.838 16 K CB 0.000 32.510 32.500 0.017 0.000 1.064 16 K HN 0.000 8.262 8.250 0.020 0.000 0.543