============================================================================= 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 1.049 -6.255 -2.730 -99.200 -91.000 TRP6 8 1.020 -0.006 -7.078 -4.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A17 GLY 1 HA2 -0.03 0.03 0.05 -0.51 4.01 3.56 2bc7A17 GLY 1 HA3 -0.03 0.06 0.08 -0.51 4.01 3.61 2bc7A17 CYS 3 H -0.03 0.26 0.10 -0.55 8.50 8.27 2bc7A17 CYS 3 HA -0.04 -0.04 0.29 -0.75 4.58 4.04 2bc7A17 CYS 3 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.89 2bc7A17 CYS 3 HB3 -0.01 -0.01 0.10 -0.04 2.97 3.01 2bc7A17 SER 4 H -0.04 0.24 -2.70 -0.55 8.46 5.41 2bc7A17 SER 4 HA -0.03 0.12 0.60 -0.75 4.49 4.43 2bc7A17 SER 4 HB2 -0.04 0.19 0.07 -0.04 3.95 4.14 2bc7A17 SER 4 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 2bc7A17 ASP 5 H -0.07 0.16 0.28 -0.55 8.40 8.22 2bc7A17 ASP 5 HA -0.06 0.20 0.74 -0.75 4.63 4.75 2bc7A17 ASP 5 HB2 -0.09 0.07 0.09 -0.04 2.71 2.75 2bc7A17 ASP 5 HB3 -0.14 -0.04 0.09 -0.04 2.70 2.57 2bc7A17 PRO 6 HA -0.04 0.14 0.28 -0.51 4.44 4.30 2bc7A17 PRO 6 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.18 2bc7A17 PRO 6 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2bc7A17 PRO 6 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2bc7A17 PRO 6 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2bc7A17 PRO 6 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 2bc7A17 PRO 6 HD3 -0.04 0.34 0.33 -0.04 3.65 4.23 2bc7A17 ARG 7 H -0.14 0.09 -0.29 -0.55 8.46 7.57 2bc7A17 ARG 7 HA -0.11 0.21 0.46 -0.75 4.34 4.15 2bc7A17 ARG 7 HB2 -0.13 0.04 0.06 -0.04 1.90 1.83 2bc7A17 ARG 7 HB3 -0.12 -0.01 0.03 -0.04 1.80 1.67 2bc7A17 ARG 7 HG2 -0.36 -0.01 0.01 -0.04 1.67 1.27 2bc7A17 ARG 7 HG3 -0.49 0.02 0.04 -0.04 1.67 1.19 2bc7A17 ARG 7 HD2 -0.14 0.01 0.00 -0.04 3.22 3.05 2bc7A17 ARG 7 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 2bc7A17 ALA 9 H -0.20 0.74 -0.05 -0.55 8.40 8.34 2bc7A17 ALA 9 HA -0.04 -0.12 0.18 -0.75 4.34 3.60 2bc7A17 ALA 9 HB3 -0.03 0.05 0.00 -0.04 1.41 1.39 2bc7A17 TRP 10 H -0.25 0.27 0.05 -0.55 7.97 7.49 2bc7A17 TRP 10 HA 0.00 0.12 0.39 -0.75 4.62 4.38 2bc7A17 TRP 10 HB2 0.00 -0.04 0.12 -0.04 3.23 3.27 2bc7A17 TRP 10 HB3 0.00 0.06 0.08 -0.04 3.23 3.32 2bc7A17 TRP 10 HD1 0.00 -0.03 -0.13 -0.04 7.22 7.02 2bc7A17 TRP 10 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 2bc7A17 TRP 10 HE3 0.00 -0.06 0.06 -0.04 7.59 7.55 2bc7A17 TRP 10 HZ2 0.00 -0.05 -0.00 -0.04 7.44 7.35 2bc7A17 TRP 10 HZ3 0.00 -0.06 0.03 -0.04 7.13 7.05 2bc7A17 TRP 10 HH2 0.00 -0.05 0.01 -0.04 7.19 7.11 2bc7A17 ARG 11 H 0.36 0.00 -0.56 -0.55 8.46 7.71 2bc7A17 ARG 11 HA 0.14 0.22 0.76 -0.75 4.34 4.71 2bc7A17 ARG 11 HB2 0.35 -0.04 0.04 -0.04 1.90 2.20 2bc7A17 ARG 11 HB3 0.13 -0.01 0.18 -0.04 1.80 2.06 2bc7A17 ARG 11 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 2bc7A17 ARG 11 HG3 0.07 -0.04 -0.36 -0.04 1.67 1.30 2bc7A17 ARG 11 HD2 -0.14 -0.00 -0.03 -0.04 3.22 3.01 2bc7A17 ARG 11 HD3 0.14 -0.03 -0.02 -0.04 3.22 3.27 2bc7A17 CYS 12 H 0.11 0.52 -0.31 -0.55 8.50 8.27 2bc7A17 CYS 12 HA 0.05 0.17 0.47 -0.75 4.58 4.51 2bc7A17 CYS 12 HB2 0.04 0.04 -0.18 -0.04 2.97 2.82 2bc7A17 CYS 12 HB3 0.02 0.01 0.04 -0.04 2.97 3.00