============================================================================= 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 0.490 -7.531 -1.758 -99.200 -91.000 TRP6 8 1.020 -1.188 -8.089 -3.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A1 GLY 1 HA2 -0.03 0.01 0.04 -0.51 4.01 3.52 2bc7A1 GLY 1 HA3 -0.03 0.04 0.07 -0.51 4.01 3.58 2bc7A1 CYS 3 H -0.04 0.20 0.09 -0.55 8.50 8.20 2bc7A1 CYS 3 HA -0.05 -0.00 0.27 -0.75 4.58 4.05 2bc7A1 CYS 3 HB2 -0.02 -0.01 -0.07 -0.04 2.97 2.83 2bc7A1 CYS 3 HB3 -0.02 0.00 0.08 -0.04 2.97 2.99 2bc7A1 SER 4 H -0.04 0.19 -2.93 -0.55 8.46 5.13 2bc7A1 SER 4 HA -0.02 0.12 0.59 -0.75 4.49 4.42 2bc7A1 SER 4 HB2 -0.03 0.19 0.04 -0.04 3.95 4.11 2bc7A1 SER 4 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 2bc7A1 ASP 5 H -0.07 0.20 0.30 -0.55 8.40 8.28 2bc7A1 ASP 5 HA -0.05 0.18 0.70 -0.75 4.63 4.70 2bc7A1 ASP 5 HB2 -0.08 0.08 0.09 -0.04 2.71 2.76 2bc7A1 ASP 5 HB3 -0.13 -0.01 0.08 -0.04 2.70 2.60 2bc7A1 PRO 6 HA -0.01 0.13 0.31 -0.51 4.44 4.35 2bc7A1 PRO 6 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 2bc7A1 PRO 6 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2bc7A1 PRO 6 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 2bc7A1 PRO 6 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2bc7A1 PRO 6 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 2bc7A1 PRO 6 HD3 -0.03 0.32 0.33 -0.04 3.65 4.22 2bc7A1 ARG 7 H -0.13 0.12 -0.23 -0.55 8.46 7.67 2bc7A1 ARG 7 HA -0.16 0.19 0.44 -0.75 4.34 4.05 2bc7A1 ARG 7 HB2 -0.12 0.04 0.06 -0.04 1.90 1.84 2bc7A1 ARG 7 HB3 -0.11 -0.01 0.06 -0.04 1.80 1.70 2bc7A1 ARG 7 HG2 -0.41 0.00 0.01 -0.04 1.67 1.24 2bc7A1 ARG 7 HG3 -0.52 0.02 0.04 -0.04 1.67 1.17 2bc7A1 ARG 7 HD2 -0.12 0.02 0.00 -0.04 3.22 3.08 2bc7A1 ARG 7 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2bc7A1 ALA 9 H -0.20 0.52 -0.14 -0.55 8.40 8.03 2bc7A1 ALA 9 HA -0.07 -0.11 0.19 -0.75 4.34 3.60 2bc7A1 ALA 9 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 2bc7A1 TRP 10 H -0.10 0.26 -0.55 -0.55 7.97 7.04 2bc7A1 TRP 10 HA 0.00 0.09 0.44 -0.75 4.62 4.39 2bc7A1 TRP 10 HB2 0.00 -0.02 0.13 -0.04 3.23 3.29 2bc7A1 TRP 10 HB3 0.00 0.03 0.09 -0.04 3.23 3.31 2bc7A1 TRP 10 HD1 0.00 0.01 -0.63 -0.04 7.22 6.56 2bc7A1 TRP 10 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.07 2bc7A1 TRP 10 HE3 0.00 -0.02 0.05 -0.04 7.59 7.57 2bc7A1 TRP 10 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 2bc7A1 TRP 10 HZ3 0.00 -0.07 0.02 -0.04 7.13 7.04 2bc7A1 TRP 10 HH2 0.00 -0.06 0.02 -0.04 7.19 7.11 2bc7A1 ARG 11 H -0.17 0.09 -0.38 -0.55 8.46 7.45 2bc7A1 ARG 11 HA 0.20 0.20 0.76 -0.75 4.34 4.74 2bc7A1 ARG 11 HB2 0.09 -0.01 0.00 -0.04 1.90 1.95 2bc7A1 ARG 11 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.68 2bc7A1 ARG 11 HG2 0.04 0.00 0.13 -0.04 1.67 1.80 2bc7A1 ARG 11 HG3 0.12 0.01 0.05 -0.04 1.67 1.81 2bc7A1 ARG 11 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 2bc7A1 ARG 11 HD3 0.08 -0.00 0.00 -0.04 3.22 3.25 2bc7A1 CYS 12 H 0.07 0.44 -0.65 -0.55 8.50 7.81 2bc7A1 CYS 12 HA 0.01 0.12 0.45 -0.75 4.58 4.42 2bc7A1 CYS 12 HB2 -0.03 0.02 -0.15 -0.04 2.97 2.77 2bc7A1 CYS 12 HB3 -0.01 0.18 0.04 -0.04 2.97 3.14