============================================================================= 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 30.112 24.749 20.157 -99.200 -91.000 TRP6 5 1.020 30.922 26.614 21.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA8 GLY 1 HA2 0.04 -0.11 0.07 -0.51 4.01 3.51 1dfzA8 GLY 1 HA3 0.04 -0.05 0.03 -0.51 4.01 3.51 1dfzA8 CYS 2 H 0.05 0.27 -0.37 -0.55 8.50 7.89 1dfzA8 CYS 2 HA 0.01 0.16 0.71 -0.75 4.58 4.71 1dfzA8 CYS 2 HB2 0.03 0.15 0.13 -0.04 2.97 3.24 1dfzA8 CYS 2 HB3 -0.01 -0.09 0.17 -0.04 2.97 3.00 1dfzA8 GLN 5 H 0.05 0.16 0.11 -0.55 8.47 8.23 1dfzA8 GLN 5 HA 0.12 -0.03 0.09 -0.75 4.36 3.79 1dfzA8 GLN 5 HB2 0.41 0.06 -0.08 -0.04 2.15 2.50 1dfzA8 GLN 5 HB3 0.34 -0.06 0.09 -0.04 2.02 2.36 1dfzA8 GLN 5 HG2 0.15 -0.01 0.09 -0.04 2.40 2.59 1dfzA8 GLN 5 HG3 0.14 0.00 0.06 -0.04 2.39 2.56 1dfzA8 GLN 5 HE21 0.16 0.00 0.04 -0.04 6.97 7.12 1dfzA8 GLN 5 HE22 0.22 -0.02 0.02 -0.04 7.69 7.87 1dfzA8 PRO 6 HA 0.09 0.09 0.51 -0.51 4.44 4.63 1dfzA8 PRO 6 HB2 0.11 0.03 -0.02 -0.04 2.28 2.37 1dfzA8 PRO 6 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 1dfzA8 PRO 6 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 1dfzA8 PRO 6 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 1dfzA8 PRO 6 HD2 0.26 0.10 0.15 -0.04 3.68 4.15 1dfzA8 PRO 6 HD3 0.11 0.15 0.10 -0.04 3.65 3.98 1dfzA8 TRP 7 H 0.46 0.10 -0.05 -0.55 7.97 7.93 1dfzA8 TRP 7 HA 0.00 0.11 0.15 -0.75 4.62 4.13 1dfzA8 TRP 7 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dfzA8 TRP 7 HB3 0.00 -0.00 0.05 -0.04 3.23 3.24 1dfzA8 TRP 7 HD1 0.00 -0.11 -0.08 -0.04 7.22 6.99 1dfzA8 TRP 7 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1dfzA8 TRP 7 HE3 0.00 0.01 0.01 -0.04 7.59 7.56 1dfzA8 TRP 7 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1dfzA8 TRP 7 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 1dfzA8 TRP 7 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15