============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 3 0.840 128.808 27.848 44.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gs6B1 GLU 4 HA -0.03 -0.06 0.15 -0.75 4.29 3.59 2gs6B1 ILE 5 H -0.05 0.07 0.05 -0.55 8.25 7.77 2gs6B1 ILE 5 HA -0.08 -0.06 0.43 -0.75 4.18 3.72 2gs6B1 ILE 5 HB -0.24 0.12 0.12 -0.04 1.89 1.84 2gs6B1 ILE 5 HG12 -0.12 -0.05 -0.48 -0.04 1.49 0.80 2gs6B1 ILE 5 HG13 -0.08 -0.01 -0.09 -0.04 1.21 0.99 2gs6B1 ILE 5 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.76 2gs6B1 ILE 5 HD13 -0.04 -0.00 0.03 -0.04 0.88 0.82 2gs6B1 TYR 6 H 0.04 0.20 0.19 -0.55 8.29 8.18 2gs6B1 TYR 6 HA 0.00 0.15 0.64 -0.75 4.56 4.60 2gs6B1 TYR 6 HB2 0.00 -0.04 -0.08 -0.04 3.06 2.90 2gs6B1 TYR 6 HB3 0.00 -0.10 0.07 -0.04 2.98 2.90 2gs6B1 TYR 6 HD2 0.00 -0.11 -0.14 -0.04 7.15 6.85 2gs6B1 TYR 6 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.73 2gs6B1 GLY 7 H 0.16 0.09 0.08 -0.55 8.43 8.21 2gs6B1 GLY 7 HA2 0.06 -0.06 0.40 -0.51 4.01 3.89 2gs6B1 GLY 7 HA3 0.06 0.12 0.44 -0.51 4.01 4.13 2gs6B1 GLU 8 H 0.03 0.07 0.05 -0.55 8.60 8.20 2gs6B1 GLU 8 HA 0.01 0.25 0.56 -0.75 4.29 4.37 2gs6B1 GLU 8 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 2gs6B1 GLU 8 HB3 0.01 0.07 -0.23 -0.04 1.99 1.80 2gs6B1 GLU 8 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 2gs6B1 GLU 8 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36