============================================================================= 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 30.252 24.643 19.391 -99.200 -91.000 TRP6 5 1.020 29.321 25.865 21.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA5 GLY 1 HA2 -0.03 -0.11 0.03 -0.51 4.01 3.39 1dfzA5 GLY 1 HA3 -0.04 -0.03 0.02 -0.51 4.01 3.45 1dfzA5 CYS 2 H -0.10 0.29 -0.35 -0.55 8.50 7.79 1dfzA5 CYS 2 HA -0.06 0.18 0.74 -0.75 4.58 4.69 1dfzA5 CYS 2 HB2 -0.09 0.06 0.07 -0.04 2.97 2.98 1dfzA5 CYS 2 HB3 -0.15 -0.03 0.14 -0.04 2.97 2.88 1dfzA5 GLN 5 H -0.27 0.14 0.09 -0.55 8.47 7.89 1dfzA5 GLN 5 HA -0.19 -0.02 0.15 -0.75 4.36 3.56 1dfzA5 GLN 5 HB2 -0.94 0.05 0.06 -0.04 2.15 1.27 1dfzA5 GLN 5 HB3 -1.11 -0.11 0.05 -0.04 2.02 0.82 1dfzA5 GLN 5 HG2 -0.15 0.00 0.10 -0.04 2.40 2.31 1dfzA5 GLN 5 HG3 -0.30 -0.01 0.06 -0.04 2.39 2.10 1dfzA5 GLN 5 HE21 0.24 0.00 0.03 -0.04 6.97 7.20 1dfzA5 GLN 5 HE22 0.52 -0.02 0.03 -0.04 7.69 8.18 1dfzA5 PRO 6 HA -0.04 0.12 0.52 -0.51 4.44 4.53 1dfzA5 PRO 6 HB2 0.18 0.02 -0.03 -0.04 2.28 2.41 1dfzA5 PRO 6 HB3 0.05 0.07 0.06 -0.04 2.02 2.17 1dfzA5 PRO 6 HG2 0.21 0.04 0.07 -0.04 2.03 2.30 1dfzA5 PRO 6 HG3 0.06 0.08 0.05 -0.04 2.03 2.17 1dfzA5 PRO 6 HD2 -0.07 0.08 0.18 -0.04 3.68 3.83 1dfzA5 PRO 6 HD3 -0.05 0.15 0.13 -0.04 3.65 3.84 1dfzA5 TRP 7 H -0.18 0.11 -0.10 -0.55 7.97 7.24 1dfzA5 TRP 7 HA 0.00 0.19 0.36 -0.75 4.62 4.41 1dfzA5 TRP 7 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dfzA5 TRP 7 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1dfzA5 TRP 7 HD1 0.00 -0.01 0.05 -0.04 7.22 7.22 1dfzA5 TRP 7 HE1 0.00 0.02 0.04 -0.04 10.20 10.21 1dfzA5 TRP 7 HE3 0.00 0.02 0.00 -0.04 7.59 7.57 1dfzA5 TRP 7 HZ2 0.00 0.01 0.02 -0.04 7.44 7.42 1dfzA5 TRP 7 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1dfzA5 TRP 7 HH2 0.00 0.01 0.00 -0.04 7.19 7.16