============================================================================= 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 35.097 46.361 -4.367 -99.200 -91.000 HIS 2 0.900 35.036 40.805 2.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gy3E1 HIS 2 HA -0.03 -0.08 0.21 -0.75 4.63 3.98 1gy3E1 HIS 2 HB2 -0.05 -0.03 0.07 -0.04 3.26 3.21 1gy3E1 HIS 2 HB3 -0.03 0.01 -0.06 -0.04 3.20 3.07 1gy3E1 HIS 2 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 1gy3E1 HIS 2 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71 1gy3E1 HIS 3 H 0.15 0.08 0.11 -0.55 8.41 8.20 1gy3E1 HIS 3 HA 0.04 0.07 0.62 -0.75 4.63 4.60 1gy3E1 HIS 3 HB2 0.03 -0.03 0.13 -0.04 3.26 3.35 1gy3E1 HIS 3 HB3 0.02 0.06 0.01 -0.04 3.20 3.25 1gy3E1 HIS 3 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1gy3E1 HIS 3 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1gy3E1 ALA 4 H 0.11 0.05 0.10 -0.55 8.40 8.11 1gy3E1 ALA 4 HA 0.05 0.12 0.38 -0.75 4.34 4.13 1gy3E1 ALA 4 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1gy3E1 SER 5 H 0.03 0.10 0.11 -0.55 8.46 8.15 1gy3E1 SER 5 HA 0.03 0.21 0.87 -0.75 4.49 4.84 1gy3E1 SER 5 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1gy3E1 SER 5 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 1gy3E1 PRO 6 HA 0.01 -0.02 0.48 -0.51 4.44 4.41 1gy3E1 PRO 6 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 1gy3E1 PRO 6 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1gy3E1 PRO 6 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1gy3E1 PRO 6 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1gy3E1 PRO 6 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1gy3E1 PRO 6 HD3 0.02 0.28 0.09 -0.04 3.65 4.00 1gy3E1 ARG 7 H 0.01 0.12 0.20 -0.55 8.46 8.25 1gy3E1 ARG 7 HA 0.01 0.22 0.94 -0.75 4.34 4.76 1gy3E1 ARG 7 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 1gy3E1 ARG 7 HB3 0.01 0.11 -0.01 -0.04 1.80 1.87 1gy3E1 ARG 7 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1gy3E1 ARG 7 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1gy3E1 ARG 7 HD2 0.01 0.01 -0.13 -0.04 3.22 3.07 1gy3E1 ARG 7 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1gy3E1 LYS 8 H 0.00 0.23 0.05 -0.55 8.42 8.15 1gy3E1 LYS 8 HA 0.00 0.23 0.60 -0.75 4.32 4.40 1gy3E1 LYS 8 HB2 0.00 0.03 -0.09 -0.04 1.87 1.77 1gy3E1 LYS 8 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1gy3E1 LYS 8 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1gy3E1 LYS 8 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 1gy3E1 LYS 8 HD2 0.00 0.04 -0.02 -0.04 1.69 1.66 1gy3E1 LYS 8 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 1gy3E1 LYS 8 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1gy3E1 LYS 8 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95