============================================================================= 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 7 0.900 -19.795 18.880 -1.053 -99.200 -91.000 TYR 9 0.840 -18.770 22.969 -9.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bo8C1 GLU 1 HA -0.00 -0.13 0.22 -0.75 4.29 3.63 3bo8C1 GLU 1 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 3bo8C1 GLU 1 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.00 3bo8C1 GLU 1 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 3bo8C1 GLU 1 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3bo8C1 ALA 2 H -0.00 0.02 0.06 -0.55 8.40 7.93 3bo8C1 ALA 2 HA 0.00 0.09 0.51 -0.75 4.34 4.18 3bo8C1 ALA 2 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 3bo8C1 ASP 3 H 0.00 0.11 0.13 -0.55 8.40 8.10 3bo8C1 ASP 3 HA 0.00 0.17 0.67 -0.75 4.63 4.72 3bo8C1 ASP 3 HB2 0.01 0.02 0.12 -0.04 2.71 2.83 3bo8C1 ASP 3 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 3bo8C1 PRO 4 HA -0.02 0.08 0.42 -0.51 4.44 4.41 3bo8C1 PRO 4 HB2 -0.02 -0.00 -0.04 -0.04 2.28 2.18 3bo8C1 PRO 4 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 3bo8C1 PRO 4 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 3bo8C1 PRO 4 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 3bo8C1 PRO 4 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 3bo8C1 PRO 4 HD3 -0.00 0.38 0.32 -0.04 3.65 4.30 3bo8C1 THR 5 H -0.02 0.03 -0.38 -0.55 8.28 7.36 3bo8C1 THR 5 HA -0.10 0.12 0.56 -0.75 4.39 4.21 3bo8C1 THR 5 HB -0.01 -0.03 0.04 -0.04 4.32 4.29 3bo8C1 THR 5 HG23 -0.21 0.00 -0.13 -0.04 1.22 0.85 3bo8C1 GLY 6 H -0.20 0.20 0.24 -0.55 8.43 8.12 3bo8C1 GLY 6 HA2 -0.08 0.18 0.88 -0.51 4.01 4.48 3bo8C1 GLY 6 HA3 -0.11 0.01 0.28 -0.51 4.01 3.68 3bo8C1 HIS 7 H -0.01 0.25 0.11 -0.55 8.41 8.21 3bo8C1 HIS 7 HA -0.02 0.12 0.88 -0.75 4.63 4.86 3bo8C1 HIS 7 HB2 0.04 -0.04 -0.00 -0.04 3.26 3.22 3bo8C1 HIS 7 HB3 0.04 0.15 -0.03 -0.04 3.20 3.32 3bo8C1 HIS 7 HD2 0.02 -0.01 -0.22 -0.04 6.97 6.72 3bo8C1 HIS 7 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 3bo8C1 SER 8 H 0.04 0.13 0.09 -0.55 8.46 8.18 3bo8C1 SER 8 HA -0.13 0.02 0.60 -0.75 4.49 4.22 3bo8C1 SER 8 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 3bo8C1 SER 8 HB3 0.04 -0.01 0.10 -0.04 3.93 4.01 3bo8C1 TYR 9 H -0.10 0.06 0.08 -0.55 8.29 7.78 3bo8C1 TYR 9 HA 0.02 0.22 0.52 -0.75 4.56 4.56 3bo8C1 TYR 9 HB2 0.01 -0.01 0.10 -0.04 3.06 3.12 3bo8C1 TYR 9 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3bo8C1 TYR 9 HD2 0.02 0.03 -0.08 -0.04 7.15 7.07 3bo8C1 TYR 9 HE2 0.02 0.00 -0.01 -0.04 6.85 6.83