============================================================================= 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 1 0.900 34.540 110.090 41.314 -99.200 -91.000 HIS 2 0.900 35.430 115.003 34.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gy3F1 HIS 2 HA -0.16 -0.06 0.17 -0.75 4.63 3.83 1gy3F1 HIS 2 HB2 -0.08 -0.03 -0.02 -0.04 3.26 3.09 1gy3F1 HIS 2 HB3 -0.06 0.01 0.07 -0.04 3.20 3.18 1gy3F1 HIS 2 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.88 1gy3F1 HIS 2 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 1gy3F1 HIS 3 H 0.08 0.17 0.14 -0.55 8.41 8.26 1gy3F1 HIS 3 HA 0.04 0.16 0.61 -0.75 4.63 4.69 1gy3F1 HIS 3 HB2 0.03 -0.00 0.01 -0.04 3.26 3.25 1gy3F1 HIS 3 HB3 0.02 -0.03 0.15 -0.04 3.20 3.29 1gy3F1 HIS 3 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 1gy3F1 HIS 3 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.65 1gy3F1 ALA 4 H 0.14 0.09 0.11 -0.55 8.40 8.19 1gy3F1 ALA 4 HA 0.05 0.12 0.57 -0.75 4.34 4.33 1gy3F1 ALA 4 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 1gy3F1 SER 5 H 0.03 0.12 0.13 -0.55 8.46 8.20 1gy3F1 SER 5 HA 0.03 0.21 0.67 -0.75 4.49 4.65 1gy3F1 SER 5 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 1gy3F1 SER 5 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1gy3F1 PRO 6 HA 0.00 -0.02 0.52 -0.51 4.44 4.43 1gy3F1 PRO 6 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 1gy3F1 PRO 6 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 1gy3F1 PRO 6 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 1gy3F1 PRO 6 HG3 -0.01 0.03 0.10 -0.04 2.03 2.10 1gy3F1 PRO 6 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1gy3F1 PRO 6 HD3 0.01 0.24 0.08 -0.04 3.65 3.93 1gy3F1 ARG 7 H 0.00 0.14 0.16 -0.55 8.46 8.21 1gy3F1 ARG 7 HA 0.00 0.20 0.76 -0.75 4.34 4.55 1gy3F1 ARG 7 HB2 0.00 -0.19 0.19 -0.04 1.90 1.86 1gy3F1 ARG 7 HB3 0.01 0.18 -0.03 -0.04 1.80 1.91 1gy3F1 ARG 7 HG2 0.00 -0.07 -0.05 -0.04 1.67 1.51 1gy3F1 ARG 7 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.58 1gy3F1 ARG 7 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 1gy3F1 ARG 7 HD3 0.01 0.19 -0.12 -0.04 3.22 3.25 1gy3F1 LYS 8 H 0.00 0.44 0.07 -0.55 8.42 8.38 1gy3F1 LYS 8 HA 0.00 0.12 0.32 -0.75 4.32 4.01 1gy3F1 LYS 8 HB2 0.00 0.17 -0.18 -0.04 1.87 1.82 1gy3F1 LYS 8 HB3 0.00 0.01 -0.07 -0.04 1.79 1.68 1gy3F1 LYS 8 HG2 0.00 -0.00 0.02 -0.04 1.46 1.43 1gy3F1 LYS 8 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1gy3F1 LYS 8 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1gy3F1 LYS 8 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1gy3F1 LYS 8 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1gy3F1 LYS 8 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96