============================================================================= 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 0.221 -8.195 -0.995 -99.200 -91.000 TRP6 8 1.020 -1.426 -8.325 -2.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A12 GLY 1 HA2 -0.02 0.01 0.03 -0.51 4.01 3.52 2bc7A12 GLY 1 HA3 -0.02 0.04 0.07 -0.51 4.01 3.59 2bc7A12 CYS 3 H -0.03 0.20 0.10 -0.55 8.50 8.22 2bc7A12 CYS 3 HA -0.03 -0.02 0.30 -0.75 4.58 4.08 2bc7A12 CYS 3 HB2 -0.01 -0.02 -0.01 -0.04 2.97 2.89 2bc7A12 CYS 3 HB3 -0.01 0.02 0.03 -0.04 2.97 2.98 2bc7A12 SER 4 H -0.03 0.26 -2.20 -0.55 8.46 5.95 2bc7A12 SER 4 HA -0.01 0.12 0.62 -0.75 4.49 4.47 2bc7A12 SER 4 HB2 -0.02 0.19 0.07 -0.04 3.95 4.16 2bc7A12 SER 4 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.89 2bc7A12 ASP 5 H -0.04 0.19 0.24 -0.55 8.40 8.24 2bc7A12 ASP 5 HA -0.02 0.19 0.71 -0.75 4.63 4.76 2bc7A12 ASP 5 HB2 -0.04 0.07 0.07 -0.04 2.71 2.77 2bc7A12 ASP 5 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.61 2bc7A12 PRO 6 HA 0.05 0.11 0.32 -0.51 4.44 4.42 2bc7A12 PRO 6 HB2 0.07 -0.02 0.05 -0.04 2.28 2.33 2bc7A12 PRO 6 HB3 0.06 0.05 0.07 -0.04 2.02 2.17 2bc7A12 PRO 6 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2bc7A12 PRO 6 HG3 0.03 0.10 0.11 -0.04 2.03 2.22 2bc7A12 PRO 6 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2bc7A12 PRO 6 HD3 0.00 0.33 0.33 -0.04 3.65 4.28 2bc7A12 ARG 7 H 0.00 0.12 -0.20 -0.55 8.46 7.84 2bc7A12 ARG 7 HA 0.29 0.19 0.47 -0.75 4.34 4.53 2bc7A12 ARG 7 HB2 0.14 0.04 0.07 -0.04 1.90 2.11 2bc7A12 ARG 7 HB3 0.12 0.00 0.03 -0.04 1.80 1.91 2bc7A12 ARG 7 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.53 2bc7A12 ARG 7 HG3 -0.22 0.03 0.02 -0.04 1.67 1.46 2bc7A12 ARG 7 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 2bc7A12 ARG 7 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2bc7A12 ALA 9 H -0.09 0.76 -0.03 -0.55 8.40 8.50 2bc7A12 ALA 9 HA -0.04 -0.12 0.23 -0.75 4.34 3.65 2bc7A12 ALA 9 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 2bc7A12 TRP 10 H 0.09 0.26 -0.32 -0.55 7.97 7.45 2bc7A12 TRP 10 HA 0.00 0.11 0.44 -0.75 4.62 4.41 2bc7A12 TRP 10 HB2 0.00 -0.01 0.12 -0.04 3.23 3.30 2bc7A12 TRP 10 HB3 0.00 0.04 0.07 -0.04 3.23 3.30 2bc7A12 TRP 10 HD1 0.00 -0.01 -0.28 -0.04 7.22 6.90 2bc7A12 TRP 10 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 2bc7A12 TRP 10 HE3 0.00 0.05 0.04 -0.04 7.59 7.63 2bc7A12 TRP 10 HZ2 0.00 -0.04 -0.00 -0.04 7.44 7.35 2bc7A12 TRP 10 HZ3 0.00 -0.10 0.02 -0.04 7.13 7.01 2bc7A12 TRP 10 HH2 0.00 -0.06 0.01 -0.04 7.19 7.10 2bc7A12 ARG 11 H -0.29 0.07 -0.48 -0.55 8.46 7.20 2bc7A12 ARG 11 HA 0.02 0.21 0.81 -0.75 4.34 4.63 2bc7A12 ARG 11 HB2 -0.40 -0.01 0.05 -0.04 1.90 1.50 2bc7A12 ARG 11 HB3 -0.14 -0.01 0.18 -0.04 1.80 1.78 2bc7A12 ARG 11 HG2 0.04 0.02 -0.02 -0.04 1.67 1.67 2bc7A12 ARG 11 HG3 -0.81 -0.05 -0.23 -0.04 1.67 0.54 2bc7A12 ARG 11 HD2 -0.14 -0.02 0.01 -0.04 3.22 3.02 2bc7A12 ARG 11 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2bc7A12 CYS 12 H -0.00 0.51 -0.45 -0.55 8.50 8.01 2bc7A12 CYS 12 HA -0.03 0.15 0.48 -0.75 4.58 4.43 2bc7A12 CYS 12 HB2 -0.07 0.04 -0.23 -0.04 2.97 2.68 2bc7A12 CYS 12 HB3 -0.04 0.04 0.07 -0.04 2.97 3.00