============================================================================= 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 4.262 0.907 1.587 -99.200 -91.000 TRP6 7 1.020 4.315 1.916 -0.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A11 GLY 1 HA2 -0.01 0.00 0.02 -0.51 4.01 3.52 2bc8A11 GLY 1 HA3 -0.01 0.02 0.03 -0.51 4.01 3.54 2bc8A11 SER 4 H -0.06 0.14 0.03 -0.55 8.46 8.02 2bc8A11 SER 4 HA -0.06 -0.05 0.17 -0.75 4.49 3.80 2bc8A11 SER 4 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 2bc8A11 SER 4 HB3 -0.04 -0.04 0.17 -0.04 3.93 3.98 2bc8A11 ASP 5 H -0.13 0.28 0.10 -0.55 8.40 8.11 2bc8A11 ASP 5 HA -0.10 0.20 0.66 -0.75 4.63 4.63 2bc8A11 ASP 5 HB2 -0.09 0.15 -0.17 -0.04 2.71 2.56 2bc8A11 ASP 5 HB3 -0.15 -0.03 -0.11 -0.04 2.70 2.37 2bc8A11 PRO 6 HA -0.22 0.08 0.42 -0.51 4.44 4.21 2bc8A11 PRO 6 HB2 -0.09 0.03 0.03 -0.04 2.28 2.21 2bc8A11 PRO 6 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 2bc8A11 PRO 6 HG2 -0.05 0.07 0.09 -0.04 2.03 2.10 2bc8A11 PRO 6 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 2bc8A11 PRO 6 HD2 -0.10 0.11 0.21 -0.04 3.68 3.86 2bc8A11 PRO 6 HD3 -0.09 0.20 0.17 -0.04 3.65 3.89 2bc8A11 ARG 7 H -0.33 0.12 -0.33 -0.55 8.46 7.37 2bc8A11 ARG 7 HA -1.90 0.21 0.54 -0.75 4.34 2.43 2bc8A11 ARG 7 HB2 -0.19 0.00 0.05 -0.04 1.90 1.72 2bc8A11 ARG 7 HB3 -0.12 0.05 0.07 -0.04 1.80 1.76 2bc8A11 ARG 7 HG2 0.13 0.03 -0.01 -0.04 1.67 1.78 2bc8A11 ARG 7 HG3 0.30 0.05 -0.06 -0.04 1.67 1.92 2bc8A11 ARG 7 HD2 0.05 0.04 -0.04 -0.04 3.22 3.24 2bc8A11 ARG 7 HD3 -0.05 -0.11 -0.17 -0.04 3.22 2.85 2bc8A11 ALA 9 H -0.59 0.37 -0.01 -0.55 8.40 7.62 2bc8A11 ALA 9 HA -0.14 -0.03 0.28 -0.75 4.34 3.70 2bc8A11 ALA 9 HB3 -0.19 0.01 0.06 -0.04 1.41 1.25 2bc8A11 TRP 10 H -0.76 0.20 -0.16 -0.55 7.97 6.71 2bc8A11 TRP 10 HA 0.00 0.20 0.78 -0.75 4.62 4.85 2bc8A11 TRP 10 HB2 0.00 0.02 0.20 -0.04 3.23 3.41 2bc8A11 TRP 10 HB3 0.00 0.00 0.06 -0.04 3.23 3.26 2bc8A11 TRP 10 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 2bc8A11 TRP 10 HE1 0.00 -0.04 0.02 -0.04 10.20 10.14 2bc8A11 TRP 10 HE3 0.00 0.03 -0.27 -0.04 7.59 7.31 2bc8A11 TRP 10 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 2bc8A11 TRP 10 HZ3 0.00 0.03 -0.03 -0.04 7.13 7.09 2bc8A11 TRP 10 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 2bc8A11 ARG 11 H 0.02 0.17 -0.87 -0.55 8.46 7.23 2bc8A11 ARG 11 HA 0.17 0.21 0.60 -0.75 4.34 4.57 2bc8A11 ARG 11 HB2 0.09 0.09 -0.12 -0.04 1.90 1.92 2bc8A11 ARG 11 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.77 2bc8A11 ARG 11 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 2bc8A11 ARG 11 HG3 0.11 0.02 0.05 -0.04 1.67 1.81 2bc8A11 ARG 11 HD2 0.04 0.11 0.01 -0.04 3.22 3.35 2bc8A11 ARG 11 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09