============================================================================= 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 2.795 5.259 0.534 -99.200 -91.000 TRP6 7 1.020 1.668 4.906 -1.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A12 GLY 1 HA2 -0.01 0.00 0.02 -0.51 4.01 3.51 2bc8A12 GLY 1 HA3 -0.02 0.01 0.02 -0.51 4.01 3.51 2bc8A12 SER 4 H 0.03 0.15 0.06 -0.55 8.46 8.16 2bc8A12 SER 4 HA 0.02 -0.04 0.19 -0.75 4.49 3.91 2bc8A12 SER 4 HB2 0.02 -0.02 0.00 -0.04 3.95 3.92 2bc8A12 SER 4 HB3 0.02 -0.04 0.17 -0.04 3.93 4.04 2bc8A12 ASP 5 H 0.05 0.31 0.15 -0.55 8.40 8.36 2bc8A12 ASP 5 HA 0.03 0.20 0.71 -0.75 4.63 4.81 2bc8A12 ASP 5 HB2 0.04 0.13 -0.18 -0.04 2.71 2.66 2bc8A12 ASP 5 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 2bc8A12 PRO 6 HA 0.05 0.11 0.41 -0.51 4.44 4.50 2bc8A12 PRO 6 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 2bc8A12 PRO 6 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 2bc8A12 PRO 6 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2bc8A12 PRO 6 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2bc8A12 PRO 6 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 2bc8A12 PRO 6 HD3 0.02 0.21 0.18 -0.04 3.65 4.02 2bc8A12 ARG 7 H 0.02 0.12 -0.29 -0.55 8.46 7.77 2bc8A12 ARG 7 HA -0.07 0.17 0.35 -0.75 4.34 4.04 2bc8A12 ARG 7 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 2bc8A12 ARG 7 HB3 -0.15 0.04 0.10 -0.04 1.80 1.75 2bc8A12 ARG 7 HG2 -0.12 0.04 0.01 -0.04 1.67 1.56 2bc8A12 ARG 7 HG3 -0.05 -0.05 -0.04 -0.04 1.67 1.49 2bc8A12 ARG 7 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 2bc8A12 ARG 7 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 2bc8A12 ALA 9 H 0.19 0.27 -0.25 -0.55 8.40 8.06 2bc8A12 ALA 9 HA 0.10 -0.05 0.28 -0.75 4.34 3.92 2bc8A12 ALA 9 HB3 0.09 0.07 0.05 -0.04 1.41 1.58 2bc8A12 TRP 10 H 0.59 0.28 0.47 -0.55 7.97 8.77 2bc8A12 TRP 10 HA 0.00 0.13 0.62 -0.75 4.62 4.62 2bc8A12 TRP 10 HB2 0.00 -0.01 0.14 -0.04 3.23 3.31 2bc8A12 TRP 10 HB3 0.00 0.03 0.15 -0.04 3.23 3.37 2bc8A12 TRP 10 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 2bc8A12 TRP 10 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.11 2bc8A12 TRP 10 HE3 0.00 -0.10 0.25 -0.04 7.59 7.70 2bc8A12 TRP 10 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.35 2bc8A12 TRP 10 HZ3 0.00 -0.08 -0.09 -0.04 7.13 6.91 2bc8A12 TRP 10 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 2bc8A12 ARG 11 H 0.19 0.06 -0.20 -0.55 8.46 7.96 2bc8A12 ARG 11 HA -1.11 0.14 0.32 -0.75 4.34 2.93 2bc8A12 ARG 11 HB2 -0.74 -0.01 -0.04 -0.04 1.90 1.07 2bc8A12 ARG 11 HB3 -0.14 0.02 -0.03 -0.04 1.80 1.60 2bc8A12 ARG 11 HG2 -0.26 0.04 0.01 -0.04 1.67 1.41 2bc8A12 ARG 11 HG3 -0.58 0.01 0.00 -0.04 1.67 1.06 2bc8A12 ARG 11 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2bc8A12 ARG 11 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09