============================================================================= 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 0.206 -8.265 -0.877 -99.200 -91.000 TRP6 8 1.020 -1.427 -8.421 -2.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc7A19 GLY 1 HA2 -0.02 0.01 0.02 -0.51 4.01 3.51 2bc7A19 GLY 1 HA3 -0.02 0.04 0.06 -0.51 4.01 3.59 2bc7A19 CYS 3 H -0.03 0.23 0.09 -0.55 8.50 8.23 2bc7A19 CYS 3 HA -0.05 0.01 0.27 -0.75 4.58 4.05 2bc7A19 CYS 3 HB2 -0.02 -0.00 -0.11 -0.04 2.97 2.79 2bc7A19 CYS 3 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 2bc7A19 SER 4 H -0.03 0.40 0.28 -0.55 8.46 8.56 2bc7A19 SER 4 HA -0.01 0.12 0.61 -0.75 4.49 4.46 2bc7A19 SER 4 HB2 -0.02 0.17 0.13 -0.04 3.95 4.19 2bc7A19 SER 4 HB3 -0.01 -0.05 0.13 -0.04 3.93 3.96 2bc7A19 ASP 5 H -0.04 0.06 -0.08 -0.55 8.40 7.79 2bc7A19 ASP 5 HA -0.02 0.20 0.70 -0.75 4.63 4.76 2bc7A19 ASP 5 HB2 -0.04 0.07 0.02 -0.04 2.71 2.72 2bc7A19 ASP 5 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.57 2bc7A19 PRO 6 HA 0.05 0.12 0.32 -0.51 4.44 4.41 2bc7A19 PRO 6 HB2 0.06 -0.02 0.04 -0.04 2.28 2.31 2bc7A19 PRO 6 HB3 0.06 0.05 0.07 -0.04 2.02 2.17 2bc7A19 PRO 6 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2bc7A19 PRO 6 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2bc7A19 PRO 6 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 2bc7A19 PRO 6 HD3 0.00 0.31 0.31 -0.04 3.65 4.23 2bc7A19 ARG 7 H -0.02 0.11 -0.25 -0.55 8.46 7.74 2bc7A19 ARG 7 HA 0.16 0.21 0.53 -0.75 4.34 4.48 2bc7A19 ARG 7 HB2 -0.11 0.04 0.08 -0.04 1.90 1.87 2bc7A19 ARG 7 HB3 0.08 0.01 0.02 -0.04 1.80 1.87 2bc7A19 ARG 7 HG2 -0.10 -0.04 0.01 -0.04 1.67 1.50 2bc7A19 ARG 7 HG3 -0.26 0.03 0.02 -0.04 1.67 1.42 2bc7A19 ARG 7 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2bc7A19 ARG 7 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2bc7A19 ALA 9 H -0.10 0.62 -0.08 -0.55 8.40 8.29 2bc7A19 ALA 9 HA -0.04 -0.07 0.27 -0.75 4.34 3.75 2bc7A19 ALA 9 HB3 0.04 0.04 -0.05 -0.04 1.41 1.39 2bc7A19 TRP 10 H 0.09 0.25 -0.40 -0.55 7.97 7.35 2bc7A19 TRP 10 HA 0.00 0.12 0.47 -0.75 4.62 4.45 2bc7A19 TRP 10 HB2 0.00 -0.01 0.13 -0.04 3.23 3.30 2bc7A19 TRP 10 HB3 0.00 0.03 0.09 -0.04 3.23 3.31 2bc7A19 TRP 10 HD1 0.00 -0.01 -0.29 -0.04 7.22 6.87 2bc7A19 TRP 10 HE1 0.00 -0.04 -0.05 -0.04 10.20 10.07 2bc7A19 TRP 10 HE3 0.00 0.05 0.06 -0.04 7.59 7.66 2bc7A19 TRP 10 HZ2 0.00 -0.04 0.00 -0.04 7.44 7.36 2bc7A19 TRP 10 HZ3 0.00 -0.08 0.02 -0.04 7.13 7.02 2bc7A19 TRP 10 HH2 0.00 -0.06 0.02 -0.04 7.19 7.11 2bc7A19 ARG 11 H -0.35 0.10 -0.26 -0.55 8.46 7.40 2bc7A19 ARG 11 HA 0.00 0.17 0.71 -0.75 4.34 4.47 2bc7A19 ARG 11 HB2 -0.32 -0.02 0.01 -0.04 1.90 1.53 2bc7A19 ARG 11 HB3 -0.16 -0.02 0.15 -0.04 1.80 1.73 2bc7A19 ARG 11 HG2 -0.36 0.01 -0.05 -0.04 1.67 1.22 2bc7A19 ARG 11 HG3 -1.50 0.07 0.04 -0.04 1.67 0.23 2bc7A19 ARG 11 HD2 -0.46 -0.03 -0.03 -0.04 3.22 2.66 2bc7A19 ARG 11 HD3 -0.21 -0.03 0.00 -0.04 3.22 2.94 2bc7A19 CYS 12 H 0.01 0.43 -0.71 -0.55 8.50 7.68 2bc7A19 CYS 12 HA -0.01 0.13 0.46 -0.75 4.58 4.40 2bc7A19 CYS 12 HB2 -0.05 0.02 -0.19 -0.04 2.97 2.71 2bc7A19 CYS 12 HB3 -0.03 0.11 0.04 -0.04 2.97 3.04