============================================================================= 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 29.853 24.780 19.076 -99.200 -91.000 TRP6 5 1.020 28.453 25.785 20.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA20 GLY 1 HA2 -0.06 -0.11 0.11 -0.51 4.01 3.44 1dfzA20 GLY 1 HA3 -0.05 -0.06 0.05 -0.51 4.01 3.44 1dfzA20 CYS 2 H -0.13 0.32 -0.38 -0.55 8.50 7.75 1dfzA20 CYS 2 HA -0.06 0.20 0.72 -0.75 4.58 4.68 1dfzA20 CYS 2 HB2 -0.13 0.23 0.05 -0.04 2.97 3.08 1dfzA20 CYS 2 HB3 -0.10 -0.09 0.11 -0.04 2.97 2.85 1dfzA20 GLN 5 H -0.33 0.16 0.11 -0.55 8.47 7.85 1dfzA20 GLN 5 HA -0.30 -0.02 0.13 -0.75 4.36 3.42 1dfzA20 GLN 5 HB2 -1.48 -0.16 0.02 -0.04 2.15 0.49 1dfzA20 GLN 5 HB3 -0.64 -0.01 0.12 -0.04 2.02 1.44 1dfzA20 GLN 5 HG2 -0.93 0.01 0.09 -0.04 2.40 1.53 1dfzA20 GLN 5 HG3 -3.41 0.03 -0.02 -0.04 2.39 -1.06 1dfzA20 GLN 5 HE21 -0.48 0.02 0.02 -0.04 6.97 6.49 1dfzA20 GLN 5 HE22 -0.13 -0.02 0.02 -0.04 7.69 7.51 1dfzA20 PRO 6 HA -0.09 0.12 0.53 -0.51 4.44 4.49 1dfzA20 PRO 6 HB2 0.09 0.00 -0.02 -0.04 2.28 2.31 1dfzA20 PRO 6 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1dfzA20 PRO 6 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1dfzA20 PRO 6 HG3 -0.03 0.08 0.05 -0.04 2.03 2.10 1dfzA20 PRO 6 HD2 -0.27 0.09 0.16 -0.04 3.68 3.62 1dfzA20 PRO 6 HD3 -0.15 0.16 0.06 -0.04 3.65 3.68 1dfzA20 TRP 7 H -0.50 0.09 -0.18 -0.55 7.97 6.84 1dfzA20 TRP 7 HA 0.00 0.16 0.26 -0.75 4.62 4.28 1dfzA20 TRP 7 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 1dfzA20 TRP 7 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1dfzA20 TRP 7 HD1 0.00 0.01 0.01 -0.04 7.22 7.20 1dfzA20 TRP 7 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1dfzA20 TRP 7 HE3 0.00 0.02 -0.01 -0.04 7.59 7.56 1dfzA20 TRP 7 HZ2 0.00 0.01 0.02 -0.04 7.44 7.42 1dfzA20 TRP 7 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.09 1dfzA20 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16