============================================================================= 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. TYR 1 0.840 57.281 5.669 5.615 -99.200 -91.000 TYR 6 0.840 54.769 15.142 16.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1himR1 TYR 100 HA 0.01 -0.06 0.16 -0.75 4.56 3.91 1himR1 TYR 100 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 1himR1 TYR 100 HB3 0.01 -0.02 0.07 -0.04 2.98 2.99 1himR1 TYR 100 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 1himR1 TYR 100 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1himR1 ASP 101 H 0.16 0.17 0.01 -0.55 8.40 8.20 1himR1 ASP 101 HA -0.04 0.14 0.79 -0.75 4.63 4.77 1himR1 ASP 101 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 1himR1 ASP 101 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 1himR1 VAL 102 H -0.17 0.18 0.06 -0.55 8.24 7.76 1himR1 VAL 102 HA -0.11 0.23 0.96 -0.75 4.13 4.45 1himR1 VAL 102 HB -0.15 0.06 0.09 -0.04 2.12 2.08 1himR1 VAL 102 HG13 -0.75 0.01 -0.15 -0.04 0.97 0.04 1himR1 VAL 102 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.74 1himR1 PRO 103 HA -0.03 0.02 0.63 -0.51 4.44 4.55 1himR1 PRO 103 HB2 -0.01 0.06 0.10 -0.04 2.28 2.39 1himR1 PRO 103 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1himR1 PRO 103 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 1himR1 PRO 103 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1himR1 PRO 103 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1himR1 PRO 103 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 1himR1 ASP 104 H -0.04 0.09 0.16 -0.55 8.40 8.06 1himR1 ASP 104 HA -0.06 0.11 0.48 -0.75 4.63 4.40 1himR1 ASP 104 HB2 -0.10 0.08 0.14 -0.04 2.71 2.79 1himR1 ASP 104 HB3 -0.11 -0.06 0.02 -0.04 2.70 2.51 1himR1 TYR 105 H -0.04 0.16 0.16 -0.55 8.29 8.01 1himR1 TYR 105 HA -0.01 0.15 0.27 -0.75 4.56 4.21 1himR1 TYR 105 HB2 -0.01 0.03 0.10 -0.04 3.06 3.13 1himR1 TYR 105 HB3 -0.02 0.05 0.11 -0.04 2.98 3.08 1himR1 TYR 105 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.09 1himR1 TYR 105 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1himR1 ALA 106 H -0.21 -0.01 -0.61 -0.55 8.40 7.02 1himR1 ALA 106 HA -0.00 0.20 0.66 -0.75 4.34 4.44 1himR1 ALA 106 HB3 -0.17 0.00 -0.02 -0.04 1.41 1.19 1himR1 SER 107 H -0.04 0.52 -0.23 -0.55 8.46 8.15 1himR1 SER 107 HA -0.03 0.06 0.57 -0.75 4.49 4.33 1himR1 SER 107 HB2 -0.04 -0.10 0.15 -0.04 3.95 3.93 1himR1 SER 107 HB3 -0.01 0.06 0.21 -0.04 3.93 4.15 1himR1 LEU 108 H -0.01 0.47 -0.03 -0.55 8.37 8.25 1himR1 LEU 108 HA 0.00 0.27 0.73 -0.75 4.35 4.60 1himR1 LEU 108 HB2 0.00 0.01 0.01 -0.04 1.64 1.63 1himR1 LEU 108 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 1himR1 LEU 108 HG 0.01 -0.05 -0.31 -0.04 1.64 1.25 1himR1 LEU 108 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1himR1 LEU 108 HD23 0.02 0.11 -0.29 -0.04 0.89 0.68