============================================================================= 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 2 0.900 89.806 32.221 31.100 -99.200 -91.000 TYR 7 0.840 91.173 34.190 26.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zh7D1 SER 16 HA 0.03 -0.03 0.17 -0.75 4.49 3.90 1zh7D1 SER 16 HB2 0.02 0.02 0.06 -0.04 3.95 4.02 1zh7D1 SER 16 HB3 0.04 -0.14 0.14 -0.04 3.93 3.93 1zh7D1 HIS 17 H 0.10 0.10 0.07 -0.55 8.41 8.13 1zh7D1 HIS 17 HA -0.02 0.00 0.30 -0.75 4.63 4.16 1zh7D1 HIS 17 HB2 -0.05 0.00 -0.10 -0.04 3.26 3.08 1zh7D1 HIS 17 HB3 -0.07 0.11 0.07 -0.04 3.20 3.27 1zh7D1 HIS 17 HD2 -0.19 -0.02 0.02 -0.04 6.97 6.74 1zh7D1 HIS 17 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.51 1zh7D1 PRO 18 HA -0.00 -0.01 0.29 -0.51 4.44 4.21 1zh7D1 PRO 18 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1zh7D1 PRO 18 HB3 0.01 -0.03 0.04 -0.04 2.02 2.01 1zh7D1 PRO 18 HG2 0.02 0.07 0.03 -0.04 2.03 2.11 1zh7D1 PRO 18 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1zh7D1 PRO 18 HD2 0.00 0.12 0.06 -0.04 3.68 3.83 1zh7D1 PRO 18 HD3 0.03 0.03 0.05 -0.04 3.65 3.72 1zh7D1 THR 19 H -0.01 0.15 0.21 -0.55 8.28 8.08 1zh7D1 THR 19 HA -0.07 0.20 0.58 -0.75 4.39 4.35 1zh7D1 THR 19 HB -0.01 0.16 0.18 -0.04 4.32 4.61 1zh7D1 THR 19 HG23 0.01 -0.00 0.10 -0.04 1.22 1.28 1zh7D1 ILE 20 H 0.01 0.13 0.09 -0.55 8.25 7.93 1zh7D1 ILE 20 HA 0.02 0.16 0.53 -0.75 4.18 4.13 1zh7D1 ILE 20 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 1zh7D1 ILE 20 HG12 0.01 -0.06 0.09 -0.04 1.49 1.48 1zh7D1 ILE 20 HG13 0.01 0.05 0.04 -0.04 1.21 1.26 1zh7D1 ILE 20 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1zh7D1 ILE 20 HD13 0.01 0.02 -0.01 -0.04 0.88 0.87 1zh7D1 LEU 21 H 0.02 0.02 -0.25 -0.55 8.37 7.62 1zh7D1 LEU 21 HA 0.00 0.12 0.38 -0.75 4.35 4.10 1zh7D1 LEU 21 HB2 0.01 -0.09 0.03 -0.04 1.64 1.56 1zh7D1 LEU 21 HB3 0.02 0.11 -0.11 -0.04 1.64 1.62 1zh7D1 LEU 21 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1zh7D1 LEU 21 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1zh7D1 LEU 21 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1zh7D1 TYR 22 H 0.10 0.20 -0.52 -0.55 8.29 7.52 1zh7D1 TYR 22 HA -0.07 0.02 0.44 -0.75 4.56 4.20 1zh7D1 TYR 22 HB2 -0.18 0.55 0.20 -0.04 3.06 3.60 1zh7D1 TYR 22 HB3 -0.10 0.06 0.20 -0.04 2.98 3.10 1zh7D1 TYR 22 HD2 -0.12 0.00 -0.13 -0.04 7.15 6.86 1zh7D1 TYR 22 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1zh7D1 THR 23 H 0.12 0.51 -0.04 -0.55 8.28 8.32 1zh7D1 THR 23 HA 0.05 -0.00 0.37 -0.75 4.39 4.05 1zh7D1 THR 23 HB 0.04 0.06 0.14 -0.04 4.32 4.52 1zh7D1 THR 23 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1zh7D1 LEU 24 H -0.01 0.12 -0.74 -0.55 8.37 7.19 1zh7D1 LEU 24 HA -0.02 0.06 0.51 -0.75 4.35 4.15 1zh7D1 LEU 24 HB2 -0.01 0.11 0.15 -0.04 1.64 1.86 1zh7D1 LEU 24 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1zh7D1 LEU 24 HG -0.01 -0.02 0.00 -0.04 1.64 1.56 1zh7D1 LEU 24 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1zh7D1 LEU 24 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1zh7D1 LEU 25 H -0.09 0.30 -0.07 -0.55 8.37 7.96 1zh7D1 LEU 25 HA -0.07 0.05 0.56 -0.75 4.35 4.14 1zh7D1 LEU 25 HB2 -0.18 0.02 0.13 -0.04 1.64 1.56 1zh7D1 LEU 25 HB3 -0.11 -0.08 0.05 -0.04 1.64 1.46 1zh7D1 LEU 25 HG -0.05 0.25 0.12 -0.04 1.64 1.91 1zh7D1 LEU 25 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.78 1zh7D1 LEU 25 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1zh7D1 SER 26 H -0.23 0.54 -0.12 -0.55 8.46 8.11 1zh7D1 SER 26 HA -0.18 0.09 0.42 -0.75 4.49 4.07 1zh7D1 SER 26 HB2 -0.65 -0.03 0.00 -0.04 3.95 3.23 1zh7D1 SER 26 HB3 -0.21 0.04 0.02 -0.04 3.93 3.73