============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7tA9 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.65 1d7tA9 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.62 1d7tA9 CYS 2 H 0.00 0.22 0.05 -0.55 8.50 8.22 1d7tA9 CYS 2 HA 0.00 0.19 2.66 -0.75 4.58 6.67 1d7tA9 CYS 2 HB2 0.00 -0.02 0.01 -0.04 2.97 2.93 1d7tA9 CYS 2 HB3 0.00 0.00 -0.10 -0.04 2.97 2.83 1d7tA9 ASN 5 H 0.00 0.20 0.12 -0.55 8.53 8.30 1d7tA9 ASN 5 HA 0.00 -0.01 0.26 -0.75 4.76 4.26 1d7tA9 ASN 5 HB2 0.00 0.13 0.15 -0.04 2.88 3.13 1d7tA9 ASN 5 HB3 0.00 -0.07 0.01 -0.04 2.79 2.69 1d7tA9 ASN 5 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1d7tA9 ASN 5 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 1d7tA9 PRO 6 HA 0.00 0.08 -0.03 -0.51 4.44 3.98 1d7tA9 PRO 6 HB2 0.00 0.04 0.10 -0.04 2.28 2.37 1d7tA9 PRO 6 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1d7tA9 PRO 6 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 1d7tA9 PRO 6 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1d7tA9 PRO 6 HD2 0.00 0.13 0.04 -0.04 3.68 3.81 1d7tA9 PRO 6 HD3 0.00 0.14 0.20 -0.04 3.65 3.94 1d7tA9 LYS 7 H 0.00 0.07 -1.43 -0.55 8.42 6.51 1d7tA9 LYS 7 HA 0.00 0.20 0.65 -0.75 4.32 4.42 1d7tA9 LYS 7 HB2 0.00 -0.00 -0.07 -0.04 1.87 1.76 1d7tA9 LYS 7 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 1d7tA9 LYS 7 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 1d7tA9 LYS 7 HG3 0.00 0.08 -0.16 -0.04 1.46 1.34 1d7tA9 LYS 7 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 1d7tA9 LYS 7 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 1d7tA9 LYS 7 HE2 0.00 0.03 -0.18 -0.04 2.99 2.80 1d7tA9 LYS 7 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87