============================================================================= 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 7 1.040 4.193 1.331 0.928 -99.200 -91.000 TRP6 7 1.020 4.233 2.861 -0.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A13 GLY 1 HA2 -0.02 0.01 0.02 -0.51 4.01 3.51 2bc8A13 GLY 1 HA3 -0.02 0.00 0.02 -0.51 4.01 3.51 2bc8A13 SER 4 H -0.06 0.15 0.04 -0.55 8.46 8.04 2bc8A13 SER 4 HA -0.04 -0.04 0.18 -0.75 4.49 3.83 2bc8A13 SER 4 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 2bc8A13 SER 4 HB3 -0.03 -0.04 0.18 -0.04 3.93 4.00 2bc8A13 ASP 5 H -0.10 0.28 0.14 -0.55 8.40 8.17 2bc8A13 ASP 5 HA -0.08 0.20 0.67 -0.75 4.63 4.66 2bc8A13 ASP 5 HB2 -0.09 0.15 -0.10 -0.04 2.71 2.64 2bc8A13 ASP 5 HB3 -0.14 -0.03 -0.07 -0.04 2.70 2.41 2bc8A13 PRO 6 HA -0.08 0.09 0.40 -0.51 4.44 4.34 2bc8A13 PRO 6 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 2bc8A13 PRO 6 HB3 -0.01 0.06 0.11 -0.04 2.02 2.15 2bc8A13 PRO 6 HG2 -0.05 0.00 0.10 -0.04 2.03 2.04 2bc8A13 PRO 6 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 2bc8A13 PRO 6 HD2 -0.07 0.14 0.26 -0.04 3.68 3.96 2bc8A13 PRO 6 HD3 -0.05 0.18 0.14 -0.04 3.65 3.88 2bc8A13 ARG 7 H -0.27 0.13 -0.25 -0.55 8.46 7.51 2bc8A13 ARG 7 HA -1.27 0.22 0.53 -0.75 4.34 3.07 2bc8A13 ARG 7 HB2 -0.31 0.06 0.06 -0.04 1.90 1.67 2bc8A13 ARG 7 HB3 -0.10 -0.00 0.02 -0.04 1.80 1.67 2bc8A13 ARG 7 HG2 -0.35 -0.02 0.00 -0.04 1.67 1.25 2bc8A13 ARG 7 HG3 -0.33 0.04 0.02 -0.04 1.67 1.36 2bc8A13 ARG 7 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.13 2bc8A13 ARG 7 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 2bc8A13 ALA 9 H -0.42 0.38 -0.06 -0.55 8.40 7.75 2bc8A13 ALA 9 HA -0.09 -0.05 0.30 -0.75 4.34 3.74 2bc8A13 ALA 9 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2bc8A13 TRP 10 H -0.56 0.19 -0.55 -0.55 7.97 6.49 2bc8A13 TRP 10 HA 0.00 0.19 0.79 -0.75 4.62 4.84 2bc8A13 TRP 10 HB2 0.00 0.01 0.20 -0.04 3.23 3.40 2bc8A13 TRP 10 HB3 0.00 -0.01 0.04 -0.04 3.23 3.22 2bc8A13 TRP 10 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 2bc8A13 TRP 10 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 2bc8A13 TRP 10 HE3 0.00 -0.02 -0.04 -0.04 7.59 7.49 2bc8A13 TRP 10 HZ2 0.00 -0.06 0.01 -0.04 7.44 7.34 2bc8A13 TRP 10 HZ3 0.00 -0.05 0.00 -0.04 7.13 7.04 2bc8A13 TRP 10 HH2 0.00 -0.06 0.01 -0.04 7.19 7.10 2bc8A13 ARG 11 H -0.03 0.12 -0.76 -0.55 8.46 7.24 2bc8A13 ARG 11 HA 0.14 0.22 0.66 -0.75 4.34 4.60 2bc8A13 ARG 11 HB2 -0.17 0.15 -0.13 -0.04 1.90 1.71 2bc8A13 ARG 11 HB3 -0.14 -0.03 -0.07 -0.04 1.80 1.52 2bc8A13 ARG 11 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 2bc8A13 ARG 11 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2bc8A13 ARG 11 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 2bc8A13 ARG 11 HD3 0.09 0.02 0.08 -0.04 3.22 3.37