============================================================================= 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 -0.215 -7.939 -1.133 -99.200 -91.000 TRP6 8 1.020 -1.963 -8.331 -2.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A11 GLY 1 HA2 -0.03 0.06 0.09 -0.51 4.01 3.62 2bc7A11 GLY 1 HA3 -0.02 0.01 0.03 -0.51 4.01 3.52 2bc7A11 CYS 3 H -0.03 0.17 0.11 -0.55 8.50 8.20 2bc7A11 CYS 3 HA -0.04 -0.02 0.33 -0.75 4.58 4.10 2bc7A11 CYS 3 HB2 -0.02 -0.03 -0.02 -0.04 2.97 2.86 2bc7A11 CYS 3 HB3 -0.01 0.03 0.04 -0.04 2.97 2.99 2bc7A11 SER 4 H -0.04 0.22 -2.62 -0.55 8.46 5.47 2bc7A11 SER 4 HA -0.02 0.11 0.60 -0.75 4.49 4.43 2bc7A11 SER 4 HB2 -0.03 0.25 0.05 -0.04 3.95 4.18 2bc7A11 SER 4 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.88 2bc7A11 ASP 5 H -0.06 0.17 0.27 -0.55 8.40 8.23 2bc7A11 ASP 5 HA -0.05 0.20 0.73 -0.75 4.63 4.75 2bc7A11 ASP 5 HB2 -0.07 0.11 0.08 -0.04 2.71 2.79 2bc7A11 ASP 5 HB3 -0.12 -0.05 0.05 -0.04 2.70 2.54 2bc7A11 PRO 6 HA 0.00 0.12 0.31 -0.51 4.44 4.36 2bc7A11 PRO 6 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 2bc7A11 PRO 6 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 2bc7A11 PRO 6 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2bc7A11 PRO 6 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2bc7A11 PRO 6 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 2bc7A11 PRO 6 HD3 -0.03 0.35 0.34 -0.04 3.65 4.28 2bc7A11 ARG 7 H -0.15 0.12 -0.23 -0.55 8.46 7.64 2bc7A11 ARG 7 HA -0.54 0.20 0.50 -0.75 4.34 3.75 2bc7A11 ARG 7 HB2 -0.67 0.04 0.07 -0.04 1.90 1.30 2bc7A11 ARG 7 HB3 -0.11 0.00 0.02 -0.04 1.80 1.67 2bc7A11 ARG 7 HG2 -0.23 -0.03 0.01 -0.04 1.67 1.38 2bc7A11 ARG 7 HG3 -0.44 0.03 0.01 -0.04 1.67 1.23 2bc7A11 ARG 7 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 2bc7A11 ARG 7 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12 2bc7A11 ALA 9 H -0.19 0.76 -0.05 -0.55 8.40 8.37 2bc7A11 ALA 9 HA -0.06 -0.13 0.26 -0.75 4.34 3.66 2bc7A11 ALA 9 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.36 2bc7A11 TRP 10 H -0.05 0.27 -0.56 -0.55 7.97 7.08 2bc7A11 TRP 10 HA 0.00 0.07 0.40 -0.75 4.62 4.34 2bc7A11 TRP 10 HB2 0.00 -0.02 0.12 -0.04 3.23 3.28 2bc7A11 TRP 10 HB3 0.00 0.05 0.08 -0.04 3.23 3.31 2bc7A11 TRP 10 HD1 0.00 0.00 -0.65 -0.04 7.22 6.54 2bc7A11 TRP 10 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.07 2bc7A11 TRP 10 HE3 0.00 0.05 0.04 -0.04 7.59 7.63 2bc7A11 TRP 10 HZ2 0.00 -0.05 0.00 -0.04 7.44 7.36 2bc7A11 TRP 10 HZ3 0.00 -0.05 -0.01 -0.04 7.13 7.02 2bc7A11 TRP 10 HH2 0.00 -0.05 0.01 -0.04 7.19 7.11 2bc7A11 ARG 11 H -0.18 0.07 -0.43 -0.55 8.46 7.37 2bc7A11 ARG 11 HA 0.15 0.22 0.78 -0.75 4.34 4.75 2bc7A11 ARG 11 HB2 0.35 0.00 -0.11 -0.04 1.90 2.11 2bc7A11 ARG 11 HB3 -0.12 -0.01 0.06 -0.04 1.80 1.68 2bc7A11 ARG 11 HG2 0.06 0.04 0.11 -0.04 1.67 1.84 2bc7A11 ARG 11 HG3 0.15 -0.01 0.04 -0.04 1.67 1.82 2bc7A11 ARG 11 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2bc7A11 ARG 11 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2bc7A11 CYS 12 H 0.02 0.43 -0.31 -0.55 8.50 8.09 2bc7A11 CYS 12 HA -0.04 0.17 0.57 -0.75 4.58 4.53 2bc7A11 CYS 12 HB2 -0.05 -0.04 0.09 -0.04 2.97 2.93 2bc7A11 CYS 12 HB3 -0.00 0.10 0.14 -0.04 2.97 3.17