============================================================================= 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 3.929 0.602 2.138 -99.200 -91.000 TRP6 7 1.020 4.189 1.741 0.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A9 GLY 1 HA2 -0.01 -0.00 0.03 -0.51 4.01 3.51 2bc8A9 GLY 1 HA3 -0.01 0.01 0.03 -0.51 4.01 3.53 2bc8A9 SER 4 H -0.06 0.16 0.04 -0.55 8.46 8.05 2bc8A9 SER 4 HA -0.06 -0.05 0.18 -0.75 4.49 3.81 2bc8A9 SER 4 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.92 2bc8A9 SER 4 HB3 -0.04 -0.04 0.17 -0.04 3.93 3.98 2bc8A9 ASP 5 H -0.14 0.28 0.12 -0.55 8.40 8.12 2bc8A9 ASP 5 HA -0.11 0.20 0.67 -0.75 4.63 4.63 2bc8A9 ASP 5 HB2 -0.09 0.15 -0.10 -0.04 2.71 2.62 2bc8A9 ASP 5 HB3 -0.15 -0.01 -0.13 -0.04 2.70 2.37 2bc8A9 PRO 6 HA -0.23 0.08 0.41 -0.51 4.44 4.18 2bc8A9 PRO 6 HB2 -0.10 0.03 0.03 -0.04 2.28 2.20 2bc8A9 PRO 6 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 2bc8A9 PRO 6 HG2 -0.05 0.07 0.09 -0.04 2.03 2.09 2bc8A9 PRO 6 HG3 -0.06 0.06 0.09 -0.04 2.03 2.07 2bc8A9 PRO 6 HD2 -0.10 0.11 0.21 -0.04 3.68 3.86 2bc8A9 PRO 6 HD3 -0.09 0.19 0.17 -0.04 3.65 3.88 2bc8A9 ARG 7 H -0.33 0.10 -0.37 -0.55 8.46 7.31 2bc8A9 ARG 7 HA -1.99 0.24 0.70 -0.75 4.34 2.54 2bc8A9 ARG 7 HB2 -0.17 0.00 0.05 -0.04 1.90 1.75 2bc8A9 ARG 7 HB3 -0.05 0.05 0.07 -0.04 1.80 1.82 2bc8A9 ARG 7 HG2 0.34 0.05 -0.05 -0.04 1.67 1.97 2bc8A9 ARG 7 HG3 -0.03 -0.08 -0.23 -0.04 1.67 1.29 2bc8A9 ARG 7 HD2 0.12 0.02 -0.01 -0.04 3.22 3.31 2bc8A9 ARG 7 HD3 0.06 0.00 -0.03 -0.04 3.22 3.22 2bc8A9 ALA 9 H -0.56 0.54 0.06 -0.55 8.40 7.91 2bc8A9 ALA 9 HA -0.14 -0.02 0.30 -0.75 4.34 3.73 2bc8A9 ALA 9 HB3 -0.20 0.02 0.04 -0.04 1.41 1.22 2bc8A9 TRP 10 H -0.76 0.20 -0.12 -0.55 7.97 6.74 2bc8A9 TRP 10 HA 0.00 0.19 0.70 -0.75 4.62 4.75 2bc8A9 TRP 10 HB2 0.00 0.01 0.20 -0.04 3.23 3.41 2bc8A9 TRP 10 HB3 0.00 0.00 0.07 -0.04 3.23 3.26 2bc8A9 TRP 10 HD1 0.00 -0.03 0.03 -0.04 7.22 7.18 2bc8A9 TRP 10 HE1 0.00 -0.03 0.06 -0.04 10.20 10.18 2bc8A9 TRP 10 HE3 0.00 0.04 -0.43 -0.04 7.59 7.15 2bc8A9 TRP 10 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 2bc8A9 TRP 10 HZ3 0.00 0.04 -0.05 -0.04 7.13 7.08 2bc8A9 TRP 10 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2bc8A9 ARG 11 H 0.03 0.18 -0.96 -0.55 8.46 7.16 2bc8A9 ARG 11 HA 0.19 0.18 0.48 -0.75 4.34 4.43 2bc8A9 ARG 11 HB2 0.29 0.02 -0.31 -0.04 1.90 1.86 2bc8A9 ARG 11 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2bc8A9 ARG 11 HG2 0.09 -0.02 0.05 -0.04 1.67 1.74 2bc8A9 ARG 11 HG3 0.20 0.03 0.06 -0.04 1.67 1.91 2bc8A9 ARG 11 HD2 0.11 -0.04 0.01 -0.04 3.22 3.26 2bc8A9 ARG 11 HD3 0.20 0.09 0.01 -0.04 3.22 3.48