============================================================================= 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. TRP 2 1.040 -7.837 3.006 198.523 -99.200 -91.000 TRP6 2 1.020 -7.007 2.752 196.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bgnZ1 MET 1 HA -0.08 -0.06 0.20 -0.75 4.52 3.83 2bgnZ1 MET 1 HB2 -0.15 -0.03 0.05 -0.04 2.15 1.99 2bgnZ1 MET 1 HB3 -0.33 -0.02 0.13 -0.04 2.03 1.76 2bgnZ1 MET 1 HG2 -0.14 -0.03 -0.03 -0.04 2.63 2.39 2bgnZ1 MET 1 HG3 -0.19 -0.00 -0.22 -0.04 2.56 2.11 2bgnZ1 MET 1 HE3 -0.05 -0.01 -0.00 -0.04 2.10 2.00 2bgnZ1 TRP 2 H 0.14 0.23 0.15 -0.55 7.97 7.94 2bgnZ1 TRP 2 HA 0.00 0.14 0.70 -0.75 4.62 4.71 2bgnZ1 TRP 2 HB2 0.00 -0.02 0.01 -0.04 3.23 3.18 2bgnZ1 TRP 2 HB3 0.00 0.01 0.11 -0.04 3.23 3.31 2bgnZ1 TRP 2 HD1 0.00 -0.03 -0.13 -0.04 7.22 7.02 2bgnZ1 TRP 2 HE1 0.00 -0.04 -0.07 -0.04 10.20 10.05 2bgnZ1 TRP 2 HE3 0.00 -0.01 0.07 -0.04 7.59 7.62 2bgnZ1 TRP 2 HZ2 0.00 -0.04 -0.01 -0.04 7.44 7.35 2bgnZ1 TRP 2 HZ3 0.00 -0.04 0.02 -0.04 7.13 7.07 2bgnZ1 TRP 2 HH2 0.00 -0.04 0.01 -0.04 7.19 7.11 2bgnZ1 PRO 3 HA 0.08 0.05 0.54 -0.51 4.44 4.59 2bgnZ1 PRO 3 HB2 0.08 0.11 -0.04 -0.04 2.28 2.38 2bgnZ1 PRO 3 HB3 0.06 0.00 0.12 -0.04 2.02 2.16 2bgnZ1 PRO 3 HG2 0.13 0.03 0.05 -0.04 2.03 2.20 2bgnZ1 PRO 3 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 2bgnZ1 PRO 3 HD2 0.37 0.10 0.20 -0.04 3.68 4.31 2bgnZ1 PRO 3 HD3 0.17 0.16 0.14 -0.04 3.65 4.07 2bgnZ1 VAL 4 H 0.05 0.07 0.16 -0.55 8.24 7.97 2bgnZ1 VAL 4 HA 0.05 0.09 0.53 -0.75 4.13 4.05 2bgnZ1 VAL 4 HB 0.02 0.07 0.01 -0.04 2.12 2.18 2bgnZ1 VAL 4 HG13 0.03 0.00 0.04 -0.04 0.97 1.01 2bgnZ1 VAL 4 HG23 0.03 -0.01 0.10 -0.04 0.95 1.02 2bgnZ1 ASP 5 H 0.02 0.08 0.16 -0.55 8.40 8.11 2bgnZ1 ASP 5 HA 0.01 0.22 0.66 -0.75 4.63 4.77 2bgnZ1 ASP 5 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 2bgnZ1 ASP 5 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 2bgnZ1 PRO 6 HA 0.00 0.15 0.49 -0.51 4.44 4.57 2bgnZ1 PRO 6 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 2bgnZ1 PRO 6 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2bgnZ1 PRO 6 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2bgnZ1 PRO 6 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2bgnZ1 PRO 6 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2bgnZ1 PRO 6 HD3 0.00 0.16 0.10 -0.04 3.65 3.87