============================================================================= 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 3.055 4.961 0.416 -99.200 -91.000 TRP6 7 1.020 1.761 4.716 -1.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bc8A19 GLY 1 HA2 0.00 0.00 0.02 -0.51 4.01 3.53 2bc8A19 GLY 1 HA3 -0.00 0.01 0.02 -0.51 4.01 3.53 2bc8A19 SER 4 H 0.04 0.15 0.06 -0.55 8.46 8.16 2bc8A19 SER 4 HA 0.02 -0.04 0.20 -0.75 4.49 3.92 2bc8A19 SER 4 HB2 0.02 -0.05 0.20 -0.04 3.95 4.08 2bc8A19 SER 4 HB3 0.02 0.01 0.22 -0.04 3.93 4.14 2bc8A19 ASP 5 H 0.05 0.31 0.16 -0.55 8.40 8.38 2bc8A19 ASP 5 HA 0.02 0.19 0.69 -0.75 4.63 4.78 2bc8A19 ASP 5 HB2 0.03 0.14 -0.14 -0.04 2.71 2.70 2bc8A19 ASP 5 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 2bc8A19 PRO 6 HA 0.02 0.13 0.45 -0.51 4.44 4.53 2bc8A19 PRO 6 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 2bc8A19 PRO 6 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2bc8A19 PRO 6 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 2bc8A19 PRO 6 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2bc8A19 PRO 6 HD2 0.00 0.11 0.26 -0.04 3.68 4.01 2bc8A19 PRO 6 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2bc8A19 ARG 7 H -0.03 0.15 -0.16 -0.55 8.46 7.86 2bc8A19 ARG 7 HA -0.18 0.20 0.40 -0.75 4.34 4.00 2bc8A19 ARG 7 HB2 -0.13 0.01 0.06 -0.04 1.90 1.81 2bc8A19 ARG 7 HB3 -0.14 0.03 0.08 -0.04 1.80 1.72 2bc8A19 ARG 7 HG2 -0.26 0.02 0.03 -0.04 1.67 1.43 2bc8A19 ARG 7 HG3 -0.59 0.01 0.09 -0.04 1.67 1.13 2bc8A19 ARG 7 HD2 -0.19 -0.00 -0.00 -0.04 3.22 2.98 2bc8A19 ARG 7 HD3 -0.31 0.02 0.02 -0.04 3.22 2.91 2bc8A19 ALA 9 H 0.15 0.23 -0.29 -0.55 8.40 7.95 2bc8A19 ALA 9 HA 0.13 -0.05 0.31 -0.75 4.34 3.97 2bc8A19 ALA 9 HB3 0.09 -0.01 0.07 -0.04 1.41 1.52 2bc8A19 TRP 10 H 0.60 0.30 0.59 -0.55 7.97 8.91 2bc8A19 TRP 10 HA 0.00 0.15 0.65 -0.75 4.62 4.66 2bc8A19 TRP 10 HB2 0.00 -0.02 0.15 -0.04 3.23 3.32 2bc8A19 TRP 10 HB3 0.00 0.03 0.13 -0.04 3.23 3.34 2bc8A19 TRP 10 HD1 0.00 -0.02 0.03 -0.04 7.22 7.18 2bc8A19 TRP 10 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.11 2bc8A19 TRP 10 HE3 0.00 -0.22 0.09 -0.04 7.59 7.43 2bc8A19 TRP 10 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 2bc8A19 TRP 10 HZ3 0.00 -0.08 -0.14 -0.04 7.13 6.87 2bc8A19 TRP 10 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 2bc8A19 ARG 11 H 0.35 0.05 -0.33 -0.55 8.46 7.99 2bc8A19 ARG 11 HA -0.81 0.17 0.43 -0.75 4.34 3.37 2bc8A19 ARG 11 HB2 -0.36 -0.01 -0.06 -0.04 1.90 1.43 2bc8A19 ARG 11 HB3 0.01 0.02 -0.02 -0.04 1.80 1.76 2bc8A19 ARG 11 HG2 -0.16 0.03 0.01 -0.04 1.67 1.50 2bc8A19 ARG 11 HG3 -0.44 0.01 0.00 -0.04 1.67 1.20 2bc8A19 ARG 11 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2bc8A19 ARG 11 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16