============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 2 1.040 62.119 -8.271 -4.246 -99.200 -91.000 TRP6 2 1.020 61.669 -10.578 -4.456 -99.200 -91.000 TYR 4 0.840 59.881 -1.999 3.272 -99.200 -91.000 HIS 8 0.900 47.012 3.592 -0.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h85P1 SER 1 HA 0.09 -0.08 0.21 -0.75 4.49 3.95 3h85P1 SER 1 HB2 -0.06 -0.01 0.00 -0.04 3.95 3.84 3h85P1 SER 1 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.83 3h85P1 TRP 2 H 0.12 0.05 0.05 -0.55 7.97 7.64 3h85P1 TRP 2 HA -0.08 0.23 0.34 -0.75 4.62 4.36 3h85P1 TRP 2 HB2 -0.09 -0.04 0.04 -0.04 3.23 3.10 3h85P1 TRP 2 HB3 -0.10 0.17 0.07 -0.04 3.23 3.32 3h85P1 TRP 2 HD1 -0.04 -0.13 0.09 -0.04 7.22 7.10 3h85P1 TRP 2 HE1 -0.02 -0.02 -0.00 -0.04 10.20 10.12 3h85P1 TRP 2 HE3 -0.05 -0.03 -0.04 -0.04 7.59 7.43 3h85P1 TRP 2 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 3h85P1 TRP 2 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 3h85P1 TRP 2 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.10 3h85P1 VAL 3 H 0.52 0.11 0.13 -0.55 8.24 8.45 3h85P1 VAL 3 HA 0.04 0.09 0.76 -0.75 4.13 4.27 3h85P1 VAL 3 HB 0.10 0.00 0.11 -0.04 2.12 2.29 3h85P1 VAL 3 HG13 0.24 -0.00 0.06 -0.04 0.97 1.22 3h85P1 VAL 3 HG23 0.10 0.07 -0.15 -0.04 0.95 0.93 3h85P1 TYR 4 H 0.16 0.08 0.14 -0.55 8.29 8.12 3h85P1 TYR 4 HA 0.04 0.08 0.46 -0.75 4.56 4.38 3h85P1 TYR 4 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 3h85P1 TYR 4 HB3 0.01 0.06 0.01 -0.04 2.98 3.03 3h85P1 TYR 4 HD2 0.02 -0.00 0.05 -0.04 7.15 7.18 3h85P1 TYR 4 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.83 3h85P1 SER 5 H 0.14 0.18 0.17 -0.55 8.46 8.41 3h85P1 SER 5 HA 0.06 0.17 0.74 -0.75 4.49 4.70 3h85P1 SER 5 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 3h85P1 SER 5 HB3 0.00 0.14 0.02 -0.04 3.93 4.05 3h85P1 PRO 6 HA 0.00 0.01 0.48 -0.51 4.44 4.42 3h85P1 PRO 6 HB2 0.02 0.01 -0.06 -0.04 2.28 2.20 3h85P1 PRO 6 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3h85P1 PRO 6 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 3h85P1 PRO 6 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 3h85P1 PRO 6 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 3h85P1 PRO 6 HD3 0.03 0.15 0.18 -0.04 3.65 3.97 3h85P1 LEU 7 H -0.05 0.08 0.18 -0.55 8.37 8.03 3h85P1 LEU 7 HA -0.13 0.12 0.36 -0.75 4.35 3.95 3h85P1 LEU 7 HB2 -0.12 0.00 0.16 -0.04 1.64 1.64 3h85P1 LEU 7 HB3 -0.34 -0.08 0.07 -0.04 1.64 1.24 3h85P1 LEU 7 HG -0.64 0.01 -0.10 -0.04 1.64 0.87 3h85P1 LEU 7 HD13 -0.12 0.02 0.07 -0.04 0.93 0.86 3h85P1 LEU 7 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 3h85P1 HIS 8 H -0.02 -0.04 -0.20 -0.55 8.41 7.61 3h85P1 HIS 8 HA 0.00 0.30 0.68 -0.75 4.63 4.85 3h85P1 HIS 8 HB2 0.00 -0.02 0.03 -0.04 3.26 3.23 3h85P1 HIS 8 HB3 -0.00 0.04 0.04 -0.04 3.20 3.23 3h85P1 HIS 8 HD2 -0.00 0.04 -0.04 -0.04 6.97 6.93 3h85P1 HIS 8 HE1 0.00 0.00 -0.04 -0.04 7.75 7.66