============================================================================= 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 -0.194 -7.645 -1.604 -99.200 -91.000 TRP6 8 1.020 -1.838 -8.134 -3.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A16 GLY 1 HA2 -0.03 0.01 0.04 -0.51 4.01 3.53 2bc7A16 GLY 1 HA3 -0.03 0.04 0.08 -0.51 4.01 3.59 2bc7A16 CYS 3 H -0.04 0.20 0.11 -0.55 8.50 8.23 2bc7A16 CYS 3 HA -0.04 -0.02 0.31 -0.75 4.58 4.07 2bc7A16 CYS 3 HB2 -0.02 -0.01 -0.02 -0.04 2.97 2.88 2bc7A16 CYS 3 HB3 -0.01 0.03 0.07 -0.04 2.97 3.02 2bc7A16 SER 4 H -0.04 0.23 -2.74 -0.55 8.46 5.36 2bc7A16 SER 4 HA -0.02 0.13 0.60 -0.75 4.49 4.44 2bc7A16 SER 4 HB2 -0.03 0.20 0.08 -0.04 3.95 4.16 2bc7A16 SER 4 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 2bc7A16 ASP 5 H -0.07 0.20 0.29 -0.55 8.40 8.27 2bc7A16 ASP 5 HA -0.06 0.20 0.74 -0.75 4.63 4.76 2bc7A16 ASP 5 HB2 -0.08 0.08 0.10 -0.04 2.71 2.77 2bc7A16 ASP 5 HB3 -0.13 -0.03 0.10 -0.04 2.70 2.60 2bc7A16 PRO 6 HA -0.02 0.12 0.30 -0.51 4.44 4.33 2bc7A16 PRO 6 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2bc7A16 PRO 6 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2bc7A16 PRO 6 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.02 2bc7A16 PRO 6 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2bc7A16 PRO 6 HD2 -0.05 0.06 0.29 -0.04 3.68 3.93 2bc7A16 PRO 6 HD3 -0.03 0.29 0.24 -0.04 3.65 4.12 2bc7A16 ARG 7 H -0.18 0.11 -0.30 -0.55 8.46 7.54 2bc7A16 ARG 7 HA -0.66 0.18 0.40 -0.75 4.34 3.51 2bc7A16 ARG 7 HB2 -0.47 0.05 0.05 -0.04 1.90 1.49 2bc7A16 ARG 7 HB3 -0.21 -0.01 0.05 -0.04 1.80 1.59 2bc7A16 ARG 7 HG2 -0.42 -0.00 -0.00 -0.04 1.67 1.20 2bc7A16 ARG 7 HG3 -0.62 0.03 0.03 -0.04 1.67 1.07 2bc7A16 ARG 7 HD2 -0.14 0.02 -0.00 -0.04 3.22 3.05 2bc7A16 ARG 7 HD3 -0.10 0.01 0.01 -0.04 3.22 3.09 2bc7A16 ALA 9 H -0.21 0.77 -0.02 -0.55 8.40 8.40 2bc7A16 ALA 9 HA -0.06 -0.13 0.27 -0.75 4.34 3.67 2bc7A16 ALA 9 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.28 2bc7A16 TRP 10 H -0.11 0.28 -0.76 -0.55 7.97 6.83 2bc7A16 TRP 10 HA 0.00 0.07 0.38 -0.75 4.62 4.31 2bc7A16 TRP 10 HB2 0.00 -0.03 0.12 -0.04 3.23 3.28 2bc7A16 TRP 10 HB3 0.00 0.08 0.09 -0.04 3.23 3.35 2bc7A16 TRP 10 HD1 0.00 0.03 -0.63 -0.04 7.22 6.58 2bc7A16 TRP 10 HE1 0.00 -0.06 -0.04 -0.04 10.20 10.07 2bc7A16 TRP 10 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2bc7A16 TRP 10 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 2bc7A16 TRP 10 HZ3 0.00 -0.06 -0.01 -0.04 7.13 7.03 2bc7A16 TRP 10 HH2 0.00 -0.05 0.01 -0.04 7.19 7.11 2bc7A16 ARG 11 H -0.00 0.03 -0.53 -0.55 8.46 7.41 2bc7A16 ARG 11 HA 0.17 0.20 0.63 -0.75 4.34 4.58 2bc7A16 ARG 11 HB2 0.30 -0.03 -0.02 -0.04 1.90 2.11 2bc7A16 ARG 11 HB3 0.15 -0.03 0.19 -0.04 1.80 2.07 2bc7A16 ARG 11 HG2 0.19 0.05 0.09 -0.04 1.67 1.96 2bc7A16 ARG 11 HG3 0.54 0.02 -0.28 -0.04 1.67 1.91 2bc7A16 ARG 11 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.29 2bc7A16 ARG 11 HD3 0.34 -0.02 -0.03 -0.04 3.22 3.47 2bc7A16 CYS 12 H 0.04 0.43 -0.22 -0.55 8.50 8.19 2bc7A16 CYS 12 HA -0.02 0.17 0.49 -0.75 4.58 4.47 2bc7A16 CYS 12 HB2 -0.05 -0.02 0.08 -0.04 2.97 2.94 2bc7A16 CYS 12 HB3 -0.01 0.11 0.15 -0.04 2.97 3.18