============================================================================= 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 29.957 24.682 19.544 -99.200 -91.000 TRP6 5 1.020 29.827 26.076 21.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA17 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 1dfzA17 GLY 1 HA3 0.01 -0.15 0.07 -0.51 4.01 3.43 1dfzA17 CYS 2 H -0.05 0.28 -0.47 -0.55 8.50 7.72 1dfzA17 CYS 2 HA -0.04 0.14 0.70 -0.75 4.58 4.62 1dfzA17 CYS 2 HB2 -0.08 0.05 0.07 -0.04 2.97 2.97 1dfzA17 CYS 2 HB3 -0.14 -0.06 0.15 -0.04 2.97 2.88 1dfzA17 GLN 5 H -0.15 0.15 0.12 -0.55 8.47 8.04 1dfzA17 GLN 5 HA -0.01 0.01 0.10 -0.75 4.36 3.71 1dfzA17 GLN 5 HB2 -0.22 -0.11 -0.03 -0.04 2.15 1.75 1dfzA17 GLN 5 HB3 0.11 -0.01 0.10 -0.04 2.02 2.17 1dfzA17 GLN 5 HG2 -0.27 -0.01 0.02 -0.04 2.40 2.09 1dfzA17 GLN 5 HG3 -0.15 0.01 0.09 -0.04 2.39 2.30 1dfzA17 GLN 5 HE21 -0.26 0.00 0.04 -0.04 6.97 6.70 1dfzA17 GLN 5 HE22 -0.38 -0.02 0.01 -0.04 7.69 7.27 1dfzA17 PRO 6 HA -0.00 0.08 0.52 -0.51 4.44 4.53 1dfzA17 PRO 6 HB2 0.12 0.03 -0.08 -0.04 2.28 2.31 1dfzA17 PRO 6 HB3 0.06 0.09 0.06 -0.04 2.02 2.19 1dfzA17 PRO 6 HG2 0.23 0.01 0.07 -0.04 2.03 2.30 1dfzA17 PRO 6 HG3 0.10 0.09 0.05 -0.04 2.03 2.23 1dfzA17 PRO 6 HD2 0.29 0.08 0.15 -0.04 3.68 4.16 1dfzA17 PRO 6 HD3 0.09 0.19 0.11 -0.04 3.65 3.99 1dfzA17 TRP 7 H 0.32 0.12 -0.08 -0.55 7.97 7.79 1dfzA17 TRP 7 HA 0.00 0.12 0.21 -0.75 4.62 4.20 1dfzA17 TRP 7 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dfzA17 TRP 7 HB3 0.00 0.01 0.04 -0.04 3.23 3.23 1dfzA17 TRP 7 HD1 0.00 -0.02 0.05 -0.04 7.22 7.20 1dfzA17 TRP 7 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1dfzA17 TRP 7 HE3 0.00 0.01 -0.00 -0.04 7.59 7.56 1dfzA17 TRP 7 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 1dfzA17 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 1dfzA17 TRP 7 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15