============================================================================= 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 ============================================================================= 1d7tA1 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 1d7tA1 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 1d7tA1 CYS 2 H 0.00 0.13 0.03 -0.55 8.50 8.11 1d7tA1 CYS 2 HA 0.00 0.23 -2.45 -0.75 4.58 1.61 1d7tA1 CYS 2 HB2 0.00 -0.00 0.05 -0.04 2.97 2.98 1d7tA1 CYS 2 HB3 0.00 0.02 -0.02 -0.04 2.97 2.93 1d7tA1 ASN 5 H 0.00 0.14 0.12 -0.55 8.53 8.25 1d7tA1 ASN 5 HA 0.00 -0.01 0.27 -0.75 4.76 4.27 1d7tA1 ASN 5 HB2 0.00 0.27 0.16 -0.04 2.88 3.26 1d7tA1 ASN 5 HB3 0.00 -0.09 0.03 -0.04 2.79 2.69 1d7tA1 ASN 5 HD21 0.00 -0.00 -0.10 -0.04 7.03 6.89 1d7tA1 ASN 5 HD22 0.00 0.03 -0.06 -0.04 7.74 7.66 1d7tA1 PRO 6 HA 0.00 0.11 0.14 -0.51 4.44 4.18 1d7tA1 PRO 6 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1d7tA1 PRO 6 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1d7tA1 PRO 6 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1d7tA1 PRO 6 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1d7tA1 PRO 6 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 1d7tA1 PRO 6 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1d7tA1 LYS 7 H 0.00 0.01 -1.38 -0.55 8.42 6.50 1d7tA1 LYS 7 HA 0.00 0.22 0.68 -0.75 4.32 4.47 1d7tA1 LYS 7 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 1d7tA1 LYS 7 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 1d7tA1 LYS 7 HG2 0.00 -0.05 -0.50 -0.04 1.46 0.87 1d7tA1 LYS 7 HG3 0.00 -0.00 -0.10 -0.04 1.46 1.32 1d7tA1 LYS 7 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1d7tA1 LYS 7 HD3 0.00 0.04 -0.01 -0.04 1.68 1.66 1d7tA1 LYS 7 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1d7tA1 LYS 7 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95