============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gv6B1 GLN 5 HA 0.00 -0.11 0.25 -0.75 4.36 3.75 3gv6B1 GLN 5 HB2 0.00 0.01 -0.03 -0.04 2.15 2.09 3gv6B1 GLN 5 HB3 0.00 -0.02 0.06 -0.04 2.02 2.01 3gv6B1 GLN 5 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 3gv6B1 GLN 5 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 3gv6B1 GLN 5 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3gv6B1 GLN 5 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 3gv6B1 THR 6 H 0.00 0.16 0.15 -0.55 8.28 8.03 3gv6B1 THR 6 HA 0.00 0.21 0.96 -0.75 4.39 4.81 3gv6B1 THR 6 HB 0.00 0.02 -0.00 -0.04 4.32 4.29 3gv6B1 THR 6 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 3gv6B1 ALA 7 H 0.00 0.32 0.22 -0.55 8.40 8.40 3gv6B1 ALA 7 HA 0.00 0.08 0.44 -0.75 4.34 4.11 3gv6B1 ALA 7 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 3gv6B1 ARG 8 H 0.00 0.15 0.07 -0.55 8.46 8.13 3gv6B1 ARG 8 HA 0.00 0.16 0.56 -0.75 4.34 4.31 3gv6B1 ARG 8 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 3gv6B1 ARG 8 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 3gv6B1 ARG 8 HG2 0.00 0.07 -0.06 -0.04 1.67 1.64 3gv6B1 ARG 8 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 3gv6B1 ARG 8 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3gv6B1 ARG 8 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3gv6B1 SER 10 HA 0.00 -0.02 0.05 -0.75 4.49 3.77 3gv6B1 SER 10 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 3gv6B1 SER 10 HB3 0.00 -0.01 -0.14 -0.04 3.93 3.74