============================================================================= 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 27.996 18.701 19.976 -99.200 -91.000 TRP6 5 1.020 27.434 19.141 22.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA7 GLY 1 HA2 -0.05 -0.03 0.18 -0.51 4.01 3.60 1dfyA7 GLY 1 HA3 -0.05 -0.05 0.22 -0.51 4.01 3.62 1dfyA7 CYS 2 H -0.07 0.20 0.02 -0.55 8.50 8.11 1dfyA7 CYS 2 HA -0.12 0.19 0.50 -0.75 4.58 4.40 1dfyA7 CYS 2 HB2 -0.10 -0.01 0.04 -0.04 2.97 2.87 1dfyA7 CYS 2 HB3 -0.14 0.01 -0.07 -0.04 2.97 2.73 1dfyA7 GLN 5 H -0.14 0.16 0.11 -0.55 8.47 8.05 1dfyA7 GLN 5 HA 0.00 -0.01 0.25 -0.75 4.36 3.85 1dfyA7 GLN 5 HB2 -0.43 0.08 0.06 -0.04 2.15 1.82 1dfyA7 GLN 5 HB3 -1.11 -0.14 -0.06 -0.04 2.02 0.66 1dfyA7 GLN 5 HG2 -0.46 -0.00 0.01 -0.04 2.40 1.91 1dfyA7 GLN 5 HG3 0.09 -0.03 0.06 -0.04 2.39 2.48 1dfyA7 GLN 5 HE21 -0.03 -0.05 0.11 -0.04 6.97 6.96 1dfyA7 GLN 5 HE22 -0.03 0.01 0.09 -0.04 7.69 7.72 1dfyA7 PRO 6 HA 0.09 0.08 0.26 -0.51 4.44 4.36 1dfyA7 PRO 6 HB2 0.22 0.05 -0.07 -0.04 2.28 2.44 1dfyA7 PRO 6 HB3 0.12 0.03 0.10 -0.04 2.02 2.24 1dfyA7 PRO 6 HG2 0.33 0.04 0.04 -0.04 2.03 2.40 1dfyA7 PRO 6 HG3 0.16 0.05 0.07 -0.04 2.03 2.27 1dfyA7 PRO 6 HD2 0.51 0.10 0.15 -0.04 3.68 4.40 1dfyA7 PRO 6 HD3 0.16 0.15 0.17 -0.04 3.65 4.10 1dfyA7 TRP 7 H 0.44 0.04 -0.60 -0.55 7.97 7.31 1dfyA7 TRP 7 HA 0.00 0.21 0.60 -0.75 4.62 4.67 1dfyA7 TRP 7 HB2 0.00 0.03 0.01 -0.04 3.23 3.23 1dfyA7 TRP 7 HB3 0.00 -0.02 -0.13 -0.04 3.23 3.03 1dfyA7 TRP 7 HD1 0.00 0.00 -0.01 -0.04 7.22 7.18 1dfyA7 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA7 TRP 7 HE3 0.00 -0.10 -0.07 -0.04 7.59 7.38 1dfyA7 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA7 TRP 7 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1dfyA7 TRP 7 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16