============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 3 0.900 47.747 14.133 29.819 -99.200 -91.000 TYR 5 0.840 45.968 5.590 28.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emtE1 LYS 404 HA 0.01 -0.04 0.18 -0.75 4.32 3.72 2emtE1 THR 405 H 0.02 0.19 0.11 -0.55 8.28 8.06 2emtE1 HIS 406 H 0.14 0.13 0.12 -0.55 8.41 8.26 2emtE1 HIS 406 HA 0.02 -0.02 0.45 -0.75 4.63 4.32 2emtE1 HIS 406 HB2 0.01 0.02 0.12 -0.04 3.26 3.36 2emtE1 HIS 406 HB3 0.00 0.01 0.16 -0.04 3.20 3.34 2emtE1 HIS 406 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 2emtE1 HIS 406 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.60 2emtE1 MET 407 H -0.16 0.06 0.24 -0.55 8.47 8.07 2emtE1 MET 407 HA -0.10 0.25 1.05 -0.75 4.52 4.96 2emtE1 MET 407 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 2emtE1 MET 407 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.00 2emtE1 MET 407 HG2 -0.02 0.08 0.19 -0.04 2.63 2.84 2emtE1 MET 407 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.55 2emtE1 MET 407 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 2emtE1 TYR 408 H -0.30 0.01 0.03 -0.55 8.29 7.47 2emtE1 TYR 408 HA -0.15 0.20 0.63 -0.75 4.56 4.49 2emtE1 TYR 408 HB2 -0.09 0.05 -0.46 -0.04 3.06 2.53 2emtE1 TYR 408 HB3 -0.08 -0.05 0.08 -0.04 2.98 2.89 2emtE1 TYR 408 HD2 -0.04 0.00 -0.13 -0.04 7.15 6.94 2emtE1 TYR 408 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.70 2emtE1 PRO 409 HA 0.06 0.13 0.79 -0.51 4.44 4.91 2emtE1 PRO 409 HB2 0.10 0.03 -0.03 -0.04 2.28 2.34 2emtE1 PRO 409 HB3 0.38 0.01 -0.06 -0.04 2.02 2.30 2emtE1 PRO 409 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2emtE1 PRO 409 HG3 0.30 0.05 -0.03 -0.04 2.03 2.31 2emtE1 PRO 409 HD2 -0.30 0.17 0.13 -0.04 3.68 3.65 2emtE1 PRO 409 HD3 -0.49 0.06 -0.14 -0.04 3.65 3.04 2emtE1 VAL 410 H 0.04 0.16 0.04 -0.55 8.24 7.93 2emtE1 VAL 410 HA -0.04 0.22 1.04 -0.75 4.13 4.59 2emtE1 VAL 410 HB 0.06 0.00 0.19 -0.04 2.12 2.33 2emtE1 VAL 410 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 2emtE1 VAL 410 HG23 0.14 0.03 -0.26 -0.04 0.95 0.81 2emtE1 ARG 411 H -0.00 0.17 -0.08 -0.55 8.46 8.00 2emtE1 ARG 411 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 2emtE1 ASN 412 H -0.00 0.13 0.03 -0.55 8.53 8.14 2emtE1 ASN 412 HA -0.00 0.25 0.69 -0.75 4.76 4.94