============================================================================= 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 4.160 1.109 1.570 -99.200 -91.000 TRP6 7 1.020 4.229 2.189 -0.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A15 GLY 1 HA2 -0.01 0.00 0.02 -0.51 4.01 3.51 2bc8A15 GLY 1 HA3 -0.01 0.01 0.02 -0.51 4.01 3.52 2bc8A15 SER 4 H -0.06 0.15 0.02 -0.55 8.46 8.02 2bc8A15 SER 4 HA -0.05 -0.05 0.17 -0.75 4.49 3.81 2bc8A15 SER 4 HB2 -0.04 0.00 0.12 -0.04 3.95 3.99 2bc8A15 SER 4 HB3 -0.04 -0.04 0.18 -0.04 3.93 3.99 2bc8A15 ASP 5 H -0.12 0.28 0.11 -0.55 8.40 8.11 2bc8A15 ASP 5 HA -0.10 0.20 0.66 -0.75 4.63 4.64 2bc8A15 ASP 5 HB2 -0.09 0.15 -0.12 -0.04 2.71 2.60 2bc8A15 ASP 5 HB3 -0.14 -0.02 -0.13 -0.04 2.70 2.37 2bc8A15 PRO 6 HA -0.18 0.08 0.41 -0.51 4.44 4.25 2bc8A15 PRO 6 HB2 -0.08 0.03 0.04 -0.04 2.28 2.22 2bc8A15 PRO 6 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 2bc8A15 PRO 6 HG2 -0.04 0.07 0.09 -0.04 2.03 2.10 2bc8A15 PRO 6 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2bc8A15 PRO 6 HD2 -0.09 0.11 0.21 -0.04 3.68 3.86 2bc8A15 PRO 6 HD3 -0.08 0.20 0.16 -0.04 3.65 3.89 2bc8A15 ARG 7 H -0.30 0.12 -0.29 -0.55 8.46 7.44 2bc8A15 ARG 7 HA -1.59 0.22 0.62 -0.75 4.34 2.84 2bc8A15 ARG 7 HB2 -0.18 -0.00 0.06 -0.04 1.90 1.73 2bc8A15 ARG 7 HB3 -0.18 0.05 0.07 -0.04 1.80 1.70 2bc8A15 ARG 7 HG2 0.43 0.04 -0.01 -0.04 1.67 2.08 2bc8A15 ARG 7 HG3 0.09 -0.02 -0.17 -0.04 1.67 1.52 2bc8A15 ARG 7 HD2 0.06 0.02 -0.00 -0.04 3.22 3.25 2bc8A15 ARG 7 HD3 0.11 0.02 -0.02 -0.04 3.22 3.29 2bc8A15 ALA 9 H -0.59 0.36 -0.03 -0.55 8.40 7.60 2bc8A15 ALA 9 HA -0.14 -0.04 0.29 -0.75 4.34 3.70 2bc8A15 ALA 9 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 2bc8A15 TRP 10 H -0.76 0.18 -0.19 -0.55 7.97 6.65 2bc8A15 TRP 10 HA 0.00 0.20 0.78 -0.75 4.62 4.85 2bc8A15 TRP 10 HB2 0.00 0.02 0.20 -0.04 3.23 3.41 2bc8A15 TRP 10 HB3 0.00 0.01 0.05 -0.04 3.23 3.25 2bc8A15 TRP 10 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 2bc8A15 TRP 10 HE1 0.00 -0.02 0.03 -0.04 10.20 10.17 2bc8A15 TRP 10 HE3 0.00 0.02 -0.22 -0.04 7.59 7.36 2bc8A15 TRP 10 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 2bc8A15 TRP 10 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.07 2bc8A15 TRP 10 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 2bc8A15 ARG 11 H 0.01 0.18 -0.84 -0.55 8.46 7.25 2bc8A15 ARG 11 HA 0.17 0.21 0.62 -0.75 4.34 4.58 2bc8A15 ARG 11 HB2 0.05 0.08 -0.09 -0.04 1.90 1.90 2bc8A15 ARG 11 HB3 -0.07 -0.01 0.04 -0.04 1.80 1.72 2bc8A15 ARG 11 HG2 0.02 -0.00 0.01 -0.04 1.67 1.65 2bc8A15 ARG 11 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2bc8A15 ARG 11 HD2 0.08 -0.03 0.03 -0.04 3.22 3.25 2bc8A15 ARG 11 HD3 0.11 0.01 0.08 -0.04 3.22 3.38