============================================================================= 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 4.270 0.902 1.574 -99.200 -91.000 TRP6 7 1.020 4.298 1.885 -0.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A10 GLY 1 HA2 -0.01 0.01 0.02 -0.51 4.01 3.52 2bc8A10 GLY 1 HA3 -0.01 0.02 0.03 -0.51 4.01 3.54 2bc8A10 SER 4 H -0.06 0.14 0.03 -0.55 8.46 8.02 2bc8A10 SER 4 HA -0.06 -0.04 0.17 -0.75 4.49 3.80 2bc8A10 SER 4 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 2bc8A10 SER 4 HB3 -0.04 -0.04 0.17 -0.04 3.93 3.98 2bc8A10 ASP 5 H -0.13 0.28 0.10 -0.55 8.40 8.11 2bc8A10 ASP 5 HA -0.10 0.20 0.66 -0.75 4.63 4.63 2bc8A10 ASP 5 HB2 -0.09 0.14 -0.16 -0.04 2.71 2.56 2bc8A10 ASP 5 HB3 -0.15 -0.03 -0.12 -0.04 2.70 2.36 2bc8A10 PRO 6 HA -0.23 0.08 0.42 -0.51 4.44 4.20 2bc8A10 PRO 6 HB2 -0.08 0.06 -0.02 -0.04 2.28 2.21 2bc8A10 PRO 6 HB3 -0.07 0.06 0.12 -0.04 2.02 2.09 2bc8A10 PRO 6 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 2bc8A10 PRO 6 HG3 -0.05 0.09 0.09 -0.04 2.03 2.11 2bc8A10 PRO 6 HD2 -0.10 0.14 0.25 -0.04 3.68 3.92 2bc8A10 PRO 6 HD3 -0.09 0.18 0.14 -0.04 3.65 3.84 2bc8A10 ARG 7 H -0.33 0.12 -0.34 -0.55 8.46 7.35 2bc8A10 ARG 7 HA -1.93 0.21 0.53 -0.75 4.34 2.39 2bc8A10 ARG 7 HB2 -0.19 0.00 0.05 -0.04 1.90 1.72 2bc8A10 ARG 7 HB3 -0.10 0.05 0.07 -0.04 1.80 1.77 2bc8A10 ARG 7 HG2 0.31 0.04 -0.02 -0.04 1.67 1.96 2bc8A10 ARG 7 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.43 2bc8A10 ARG 7 HD2 0.06 0.03 -0.00 -0.04 3.22 3.26 2bc8A10 ARG 7 HD3 0.06 0.02 -0.02 -0.04 3.22 3.24 2bc8A10 ALA 9 H -0.59 0.38 -0.01 -0.55 8.40 7.63 2bc8A10 ALA 9 HA -0.14 -0.04 0.28 -0.75 4.34 3.70 2bc8A10 ALA 9 HB3 -0.20 0.01 0.06 -0.04 1.41 1.24 2bc8A10 TRP 10 H -0.75 0.20 -0.16 -0.55 7.97 6.72 2bc8A10 TRP 10 HA 0.00 0.20 0.78 -0.75 4.62 4.85 2bc8A10 TRP 10 HB2 0.00 0.02 0.20 -0.04 3.23 3.41 2bc8A10 TRP 10 HB3 0.00 0.00 0.06 -0.04 3.23 3.26 2bc8A10 TRP 10 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 2bc8A10 TRP 10 HE1 0.00 -0.04 0.02 -0.04 10.20 10.14 2bc8A10 TRP 10 HE3 0.00 0.03 -0.28 -0.04 7.59 7.30 2bc8A10 TRP 10 HZ2 0.00 -0.03 -0.04 -0.04 7.44 7.33 2bc8A10 TRP 10 HZ3 0.00 0.03 -0.03 -0.04 7.13 7.09 2bc8A10 TRP 10 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 2bc8A10 ARG 11 H 0.03 0.18 -0.87 -0.55 8.46 7.24 2bc8A10 ARG 11 HA 0.18 0.21 0.59 -0.75 4.34 4.56 2bc8A10 ARG 11 HB2 0.11 0.09 -0.13 -0.04 1.90 1.93 2bc8A10 ARG 11 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.78 2bc8A10 ARG 11 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 2bc8A10 ARG 11 HG3 0.12 0.02 0.05 -0.04 1.67 1.82 2bc8A10 ARG 11 HD2 0.05 0.12 0.01 -0.04 3.22 3.36 2bc8A10 ARG 11 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10