============================================================================= 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 2.742 5.180 0.265 -99.200 -91.000 TRP6 7 1.020 1.489 4.745 -1.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A4 GLY 1 HA2 -0.00 0.00 0.02 -0.51 4.01 3.52 2bc8A4 GLY 1 HA3 -0.01 0.01 0.02 -0.51 4.01 3.52 2bc8A4 SER 4 H 0.04 0.16 0.06 -0.55 8.46 8.16 2bc8A4 SER 4 HA 0.02 -0.04 0.19 -0.75 4.49 3.91 2bc8A4 SER 4 HB2 0.03 -0.01 0.03 -0.04 3.95 3.95 2bc8A4 SER 4 HB3 0.02 -0.04 0.18 -0.04 3.93 4.05 2bc8A4 ASP 5 H 0.05 0.31 0.13 -0.55 8.40 8.34 2bc8A4 ASP 5 HA 0.03 0.19 0.69 -0.75 4.63 4.79 2bc8A4 ASP 5 HB2 0.04 0.15 -0.04 -0.04 2.71 2.81 2bc8A4 ASP 5 HB3 0.07 -0.01 -0.04 -0.04 2.70 2.67 2bc8A4 PRO 6 HA 0.04 0.11 0.42 -0.51 4.44 4.50 2bc8A4 PRO 6 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2bc8A4 PRO 6 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2bc8A4 PRO 6 HG2 0.00 0.06 0.08 -0.04 2.03 2.14 2bc8A4 PRO 6 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2bc8A4 PRO 6 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2bc8A4 PRO 6 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 2bc8A4 ARG 7 H -0.00 0.13 -0.23 -0.55 8.46 7.81 2bc8A4 ARG 7 HA -0.13 0.15 0.28 -0.75 4.34 3.89 2bc8A4 ARG 7 HB2 -0.10 0.03 0.06 -0.04 1.90 1.85 2bc8A4 ARG 7 HB3 -0.06 0.02 0.06 -0.04 1.80 1.78 2bc8A4 ARG 7 HG2 -0.45 0.00 0.09 -0.04 1.67 1.27 2bc8A4 ARG 7 HG3 -0.27 0.02 0.05 -0.04 1.67 1.43 2bc8A4 ARG 7 HD2 -0.20 0.02 0.01 -0.04 3.22 3.01 2bc8A4 ARG 7 HD3 -0.12 0.01 0.02 -0.04 3.22 3.09 2bc8A4 ALA 9 H 0.18 0.32 -0.22 -0.55 8.40 8.14 2bc8A4 ALA 9 HA 0.12 -0.06 0.29 -0.75 4.34 3.94 2bc8A4 ALA 9 HB3 0.09 0.07 0.07 -0.04 1.41 1.60 2bc8A4 TRP 10 H 0.61 0.30 0.78 -0.55 7.97 9.12 2bc8A4 TRP 10 HA 0.00 0.14 0.64 -0.75 4.62 4.64 2bc8A4 TRP 10 HB2 0.00 -0.02 0.15 -0.04 3.23 3.32 2bc8A4 TRP 10 HB3 0.00 0.04 0.17 -0.04 3.23 3.40 2bc8A4 TRP 10 HD1 0.00 -0.02 0.02 -0.04 7.22 7.17 2bc8A4 TRP 10 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.11 2bc8A4 TRP 10 HE3 0.00 -0.16 0.01 -0.04 7.59 7.40 2bc8A4 TRP 10 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.34 2bc8A4 TRP 10 HZ3 0.00 -0.08 -0.13 -0.04 7.13 6.88 2bc8A4 TRP 10 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 2bc8A4 ARG 11 H 0.29 0.06 -0.26 -0.55 8.46 7.99 2bc8A4 ARG 11 HA -0.99 0.14 0.32 -0.75 4.34 3.06 2bc8A4 ARG 11 HB2 -0.51 -0.01 -0.05 -0.04 1.90 1.28 2bc8A4 ARG 11 HB3 -0.08 0.02 -0.02 -0.04 1.80 1.68 2bc8A4 ARG 11 HG2 -0.14 -0.03 -0.02 -0.04 1.67 1.44 2bc8A4 ARG 11 HG3 -0.24 0.04 0.01 -0.04 1.67 1.44 2bc8A4 ARG 11 HD2 -0.67 0.05 0.01 -0.04 3.22 2.57 2bc8A4 ARG 11 HD3 -0.87 -0.02 -0.04 -0.04 3.22 2.25