============================================================================= 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 0.060 -7.828 -1.450 -99.200 -91.000 TRP6 8 1.020 -1.579 -8.150 -3.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A15 GLY 1 HA2 -0.03 0.01 0.04 -0.51 4.01 3.53 2bc7A15 GLY 1 HA3 -0.03 0.04 0.07 -0.51 4.01 3.59 2bc7A15 CYS 3 H -0.04 0.20 0.09 -0.55 8.50 8.20 2bc7A15 CYS 3 HA -0.04 -0.02 0.28 -0.75 4.58 4.04 2bc7A15 CYS 3 HB2 -0.02 -0.01 -0.05 -0.04 2.97 2.85 2bc7A15 CYS 3 HB3 -0.01 0.01 0.09 -0.04 2.97 3.02 2bc7A15 SER 4 H -0.04 0.20 -3.12 -0.55 8.46 4.96 2bc7A15 SER 4 HA -0.02 0.12 0.59 -0.75 4.49 4.43 2bc7A15 SER 4 HB2 -0.03 0.19 0.05 -0.04 3.95 4.12 2bc7A15 SER 4 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.88 2bc7A15 ASP 5 H -0.06 0.25 0.32 -0.55 8.40 8.37 2bc7A15 ASP 5 HA -0.04 0.18 0.72 -0.75 4.63 4.74 2bc7A15 ASP 5 HB2 -0.06 0.08 0.10 -0.04 2.71 2.80 2bc7A15 ASP 5 HB3 -0.10 -0.02 0.12 -0.04 2.70 2.66 2bc7A15 PRO 6 HA 0.02 0.11 0.27 -0.51 4.44 4.33 2bc7A15 PRO 6 HB2 0.04 -0.02 0.02 -0.04 2.28 2.28 2bc7A15 PRO 6 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 2bc7A15 PRO 6 HG2 0.01 0.02 0.09 -0.04 2.03 2.12 2bc7A15 PRO 6 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 2bc7A15 PRO 6 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 2bc7A15 PRO 6 HD3 -0.01 0.43 0.36 -0.04 3.65 4.39 2bc7A15 ARG 7 H -0.09 0.11 -0.33 -0.55 8.46 7.60 2bc7A15 ARG 7 HA -0.13 0.15 0.35 -0.75 4.34 3.96 2bc7A15 ARG 7 HB2 -0.40 0.04 0.08 -0.04 1.90 1.58 2bc7A15 ARG 7 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 2bc7A15 ARG 7 HG2 -0.14 -0.06 -0.02 -0.04 1.67 1.41 2bc7A15 ARG 7 HG3 -0.28 0.04 -0.00 -0.04 1.67 1.38 2bc7A15 ARG 7 HD2 -0.09 0.02 0.00 -0.04 3.22 3.11 2bc7A15 ARG 7 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 2bc7A15 ALA 9 H -0.18 0.71 -0.04 -0.55 8.40 8.35 2bc7A15 ALA 9 HA -0.06 -0.12 0.23 -0.75 4.34 3.64 2bc7A15 ALA 9 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 2bc7A15 TRP 10 H -0.05 0.32 -0.60 -0.55 7.97 7.09 2bc7A15 TRP 10 HA 0.00 0.08 0.44 -0.75 4.62 4.38 2bc7A15 TRP 10 HB2 0.00 -0.03 0.13 -0.04 3.23 3.28 2bc7A15 TRP 10 HB3 0.00 0.07 0.09 -0.04 3.23 3.35 2bc7A15 TRP 10 HD1 0.00 0.00 -0.60 -0.04 7.22 6.58 2bc7A15 TRP 10 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.07 2bc7A15 TRP 10 HE3 0.00 0.01 0.04 -0.04 7.59 7.59 2bc7A15 TRP 10 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 2bc7A15 TRP 10 HZ3 0.00 -0.08 0.01 -0.04 7.13 7.02 2bc7A15 TRP 10 HH2 0.00 -0.06 0.02 -0.04 7.19 7.11 2bc7A15 ARG 11 H -0.20 0.08 -0.38 -0.55 8.46 7.40 2bc7A15 ARG 11 HA 0.16 0.23 0.82 -0.75 4.34 4.79 2bc7A15 ARG 11 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.86 2bc7A15 ARG 11 HB3 -0.18 -0.02 0.03 -0.04 1.80 1.59 2bc7A15 ARG 11 HG2 0.02 0.01 0.17 -0.04 1.67 1.84 2bc7A15 ARG 11 HG3 0.11 0.01 0.06 -0.04 1.67 1.81 2bc7A15 ARG 11 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 2bc7A15 ARG 11 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 2bc7A15 CYS 12 H 0.03 0.44 -0.46 -0.55 8.50 7.96 2bc7A15 CYS 12 HA -0.02 0.14 0.51 -0.75 4.58 4.46 2bc7A15 CYS 12 HB2 -0.03 -0.08 0.09 -0.04 2.97 2.91 2bc7A15 CYS 12 HB3 0.01 0.22 0.15 -0.04 2.97 3.31