============================================================================= 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 8 1.040 0.055 -7.841 -1.441 -99.200 -91.000 TRP6 8 1.020 -1.695 -8.240 -2.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A13 GLY 1 HA2 -0.02 0.01 0.04 -0.51 4.01 3.52 2bc7A13 GLY 1 HA3 -0.03 0.04 0.07 -0.51 4.01 3.59 2bc7A13 CYS 3 H -0.04 0.20 0.10 -0.55 8.50 8.22 2bc7A13 CYS 3 HA -0.04 -0.02 0.29 -0.75 4.58 4.06 2bc7A13 CYS 3 HB2 -0.02 -0.02 0.01 -0.04 2.97 2.90 2bc7A13 CYS 3 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 2bc7A13 SER 4 H -0.04 0.23 -2.61 -0.55 8.46 5.49 2bc7A13 SER 4 HA -0.02 0.12 0.60 -0.75 4.49 4.44 2bc7A13 SER 4 HB2 -0.03 0.20 0.07 -0.04 3.95 4.15 2bc7A13 SER 4 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 2bc7A13 ASP 5 H -0.06 0.18 0.28 -0.55 8.40 8.25 2bc7A13 ASP 5 HA -0.05 0.19 0.71 -0.75 4.63 4.73 2bc7A13 ASP 5 HB2 -0.07 0.08 0.09 -0.04 2.71 2.77 2bc7A13 ASP 5 HB3 -0.12 -0.02 0.09 -0.04 2.70 2.61 2bc7A13 PRO 6 HA 0.00 0.12 0.31 -0.51 4.44 4.37 2bc7A13 PRO 6 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2bc7A13 PRO 6 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 2bc7A13 PRO 6 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 2bc7A13 PRO 6 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2bc7A13 PRO 6 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2bc7A13 PRO 6 HD3 -0.02 0.32 0.33 -0.04 3.65 4.23 2bc7A13 ARG 7 H -0.12 0.12 -0.24 -0.55 8.46 7.66 2bc7A13 ARG 7 HA -0.26 0.18 0.43 -0.75 4.34 3.94 2bc7A13 ARG 7 HB2 -0.16 0.04 0.05 -0.04 1.90 1.79 2bc7A13 ARG 7 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.69 2bc7A13 ARG 7 HG2 -0.41 0.00 0.01 -0.04 1.67 1.22 2bc7A13 ARG 7 HG3 -0.54 0.02 0.04 -0.04 1.67 1.14 2bc7A13 ARG 7 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.07 2bc7A13 ARG 7 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2bc7A13 ALA 9 H -0.18 0.67 -0.08 -0.55 8.40 8.26 2bc7A13 ALA 9 HA -0.06 -0.13 0.24 -0.75 4.34 3.63 2bc7A13 ALA 9 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.35 2bc7A13 TRP 10 H -0.05 0.27 -0.62 -0.55 7.97 7.02 2bc7A13 TRP 10 HA 0.00 0.09 0.43 -0.75 4.62 4.38 2bc7A13 TRP 10 HB2 0.00 -0.03 0.12 -0.04 3.23 3.29 2bc7A13 TRP 10 HB3 0.00 0.05 0.08 -0.04 3.23 3.32 2bc7A13 TRP 10 HD1 0.00 -0.00 -0.61 -0.04 7.22 6.57 2bc7A13 TRP 10 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.06 2bc7A13 TRP 10 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 2bc7A13 TRP 10 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 2bc7A13 TRP 10 HZ3 0.00 -0.07 0.00 -0.04 7.13 7.03 2bc7A13 TRP 10 HH2 0.00 -0.05 0.01 -0.04 7.19 7.11 2bc7A13 ARG 11 H -0.19 0.08 -0.40 -0.55 8.46 7.40 2bc7A13 ARG 11 HA 0.16 0.22 0.83 -0.75 4.34 4.79 2bc7A13 ARG 11 HB2 0.13 0.00 -0.05 -0.04 1.90 1.94 2bc7A13 ARG 11 HB3 -0.16 -0.01 0.05 -0.04 1.80 1.63 2bc7A13 ARG 11 HG2 0.02 -0.01 0.14 -0.04 1.67 1.79 2bc7A13 ARG 11 HG3 0.12 0.02 0.06 -0.04 1.67 1.82 2bc7A13 ARG 11 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.15 2bc7A13 ARG 11 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 2bc7A13 CYS 12 H 0.04 0.52 -0.43 -0.55 8.50 8.08 2bc7A13 CYS 12 HA -0.01 0.15 0.48 -0.75 4.58 4.45 2bc7A13 CYS 12 HB2 -0.06 0.04 -0.24 -0.04 2.97 2.67 2bc7A13 CYS 12 HB3 -0.03 0.04 0.07 -0.04 2.97 3.00