============================================================================= 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 5 1.040 30.037 24.215 18.682 -99.200 -91.000 TRP6 5 1.020 30.501 24.364 16.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA7 GLY 1 HA2 -0.18 -0.13 0.05 -0.51 4.01 3.24 1dfzA7 GLY 1 HA3 -0.14 -0.03 -0.00 -0.51 4.01 3.33 1dfzA7 CYS 2 H -0.18 0.18 -0.64 -0.55 8.50 7.31 1dfzA7 CYS 2 HA -0.06 0.17 0.68 -0.75 4.58 4.62 1dfzA7 CYS 2 HB2 -0.11 0.07 0.14 -0.04 2.97 3.03 1dfzA7 CYS 2 HB3 -0.07 -0.03 0.18 -0.04 2.97 3.01 1dfzA7 GLN 5 H -0.08 0.17 0.12 -0.55 8.47 8.13 1dfzA7 GLN 5 HA -0.30 -0.02 0.11 -0.75 4.36 3.39 1dfzA7 GLN 5 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.03 1dfzA7 GLN 5 HB3 -0.62 -0.06 0.05 -0.04 2.02 1.35 1dfzA7 GLN 5 HG2 0.02 0.00 0.10 -0.04 2.40 2.48 1dfzA7 GLN 5 HG3 0.06 -0.00 0.09 -0.04 2.39 2.50 1dfzA7 GLN 5 HE21 0.20 0.00 0.03 -0.04 6.97 7.17 1dfzA7 GLN 5 HE22 0.29 -0.01 0.02 -0.04 7.69 7.95 1dfzA7 PRO 6 HA -0.29 0.07 0.44 -0.51 4.44 4.15 1dfzA7 PRO 6 HB2 -0.36 0.04 -0.06 -0.04 2.28 1.86 1dfzA7 PRO 6 HB3 -0.32 0.12 0.05 -0.04 2.02 1.83 1dfzA7 PRO 6 HG2 -1.56 0.03 0.07 -0.04 2.03 0.53 1dfzA7 PRO 6 HG3 -0.60 0.10 0.05 -0.04 2.03 1.54 1dfzA7 PRO 6 HD2 -2.41 0.09 0.14 -0.04 3.68 1.46 1dfzA7 PRO 6 HD3 -0.72 0.17 0.12 -0.04 3.65 3.17 1dfzA7 TRP 7 H -1.41 0.11 -0.08 -0.55 7.97 6.04 1dfzA7 TRP 7 HA 0.00 0.13 0.21 -0.75 4.62 4.20 1dfzA7 TRP 7 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 1dfzA7 TRP 7 HB3 0.00 0.02 0.03 -0.04 3.23 3.25 1dfzA7 TRP 7 HD1 0.00 0.04 -0.05 -0.04 7.22 7.16 1dfzA7 TRP 7 HE1 0.00 0.03 0.00 -0.04 10.20 10.19 1dfzA7 TRP 7 HE3 0.00 0.02 0.01 -0.04 7.59 7.57 1dfzA7 TRP 7 HZ2 0.00 0.02 0.03 -0.04 7.44 7.44 1dfzA7 TRP 7 HZ3 0.00 0.02 0.01 -0.04 7.13 7.11 1dfzA7 TRP 7 HH2 0.00 0.01 0.02 -0.04 7.19 7.18