============================================================================= 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 -0.224 -7.994 -1.071 -99.200 -91.000 TRP6 8 1.020 -1.968 -8.333 -2.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A14 GLY 1 HA2 -0.02 0.03 0.05 -0.51 4.01 3.56 2bc7A14 GLY 1 HA3 -0.03 0.06 0.08 -0.51 4.01 3.62 2bc7A14 CYS 3 H -0.03 0.26 0.11 -0.55 8.50 8.29 2bc7A14 CYS 3 HA -0.03 -0.03 0.32 -0.75 4.58 4.08 2bc7A14 CYS 3 HB2 -0.02 0.02 -0.02 -0.04 2.97 2.91 2bc7A14 CYS 3 HB3 -0.01 0.01 0.05 -0.04 2.97 2.97 2bc7A14 SER 4 H -0.04 0.25 -2.58 -0.55 8.46 5.54 2bc7A14 SER 4 HA -0.02 0.12 0.60 -0.75 4.49 4.44 2bc7A14 SER 4 HB2 -0.03 0.17 0.06 -0.04 3.95 4.11 2bc7A14 SER 4 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2bc7A14 ASP 5 H -0.06 0.18 0.27 -0.55 8.40 8.25 2bc7A14 ASP 5 HA -0.05 0.18 0.70 -0.75 4.63 4.71 2bc7A14 ASP 5 HB2 -0.07 0.07 0.08 -0.04 2.71 2.75 2bc7A14 ASP 5 HB3 -0.11 -0.01 0.08 -0.04 2.70 2.61 2bc7A14 PRO 6 HA 0.01 0.12 0.31 -0.51 4.44 4.37 2bc7A14 PRO 6 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 2bc7A14 PRO 6 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 2bc7A14 PRO 6 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 2bc7A14 PRO 6 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2bc7A14 PRO 6 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2bc7A14 PRO 6 HD3 -0.02 0.35 0.34 -0.04 3.65 4.28 2bc7A14 ARG 7 H -0.13 0.12 -0.22 -0.55 8.46 7.67 2bc7A14 ARG 7 HA -0.48 0.19 0.46 -0.75 4.34 3.75 2bc7A14 ARG 7 HB2 -0.65 0.04 0.08 -0.04 1.90 1.32 2bc7A14 ARG 7 HB3 -0.06 0.04 0.02 -0.04 1.80 1.76 2bc7A14 ARG 7 HG2 -0.08 -0.02 0.03 -0.04 1.67 1.56 2bc7A14 ARG 7 HG3 -0.21 0.01 0.01 -0.04 1.67 1.43 2bc7A14 ARG 7 HD2 -0.12 0.02 0.00 -0.04 3.22 3.08 2bc7A14 ARG 7 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2bc7A14 ALA 9 H -0.18 0.75 -0.06 -0.55 8.40 8.36 2bc7A14 ALA 9 HA -0.06 -0.12 0.26 -0.75 4.34 3.67 2bc7A14 ALA 9 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 2bc7A14 TRP 10 H -0.04 0.28 -0.54 -0.55 7.97 7.12 2bc7A14 TRP 10 HA 0.00 0.07 0.42 -0.75 4.62 4.36 2bc7A14 TRP 10 HB2 0.00 -0.02 0.12 -0.04 3.23 3.28 2bc7A14 TRP 10 HB3 0.00 0.05 0.08 -0.04 3.23 3.32 2bc7A14 TRP 10 HD1 0.00 0.00 -0.61 -0.04 7.22 6.57 2bc7A14 TRP 10 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.07 2bc7A14 TRP 10 HE3 0.00 0.05 0.03 -0.04 7.59 7.63 2bc7A14 TRP 10 HZ2 0.00 -0.04 0.00 -0.04 7.44 7.36 2bc7A14 TRP 10 HZ3 0.00 -0.06 -0.02 -0.04 7.13 7.02 2bc7A14 TRP 10 HH2 0.00 -0.05 0.01 -0.04 7.19 7.11 2bc7A14 ARG 11 H -0.22 0.08 -0.39 -0.55 8.46 7.38 2bc7A14 ARG 11 HA 0.14 0.23 0.80 -0.75 4.34 4.76 2bc7A14 ARG 11 HB2 0.24 -0.00 -0.09 -0.04 1.90 2.01 2bc7A14 ARG 11 HB3 -0.18 -0.01 0.06 -0.04 1.80 1.62 2bc7A14 ARG 11 HG2 0.05 0.04 0.12 -0.04 1.67 1.83 2bc7A14 ARG 11 HG3 0.14 -0.01 0.04 -0.04 1.67 1.80 2bc7A14 ARG 11 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 2bc7A14 ARG 11 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2bc7A14 CYS 12 H 0.01 0.43 -0.35 -0.55 8.50 8.05 2bc7A14 CYS 12 HA -0.04 0.18 0.60 -0.75 4.58 4.56 2bc7A14 CYS 12 HB2 -0.05 -0.05 0.08 -0.04 2.97 2.90 2bc7A14 CYS 12 HB3 -0.01 0.11 0.15 -0.04 2.97 3.18