============================================================================= 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 ============================================================================= 1d7tA3 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1d7tA3 GLY 1 HA3 0.00 -0.05 0.22 -0.51 4.01 3.67 1d7tA3 CYS 2 H 0.00 0.14 0.06 -0.55 8.50 8.15 1d7tA3 CYS 2 HA 0.00 0.24 7.64 -0.75 4.58 11.70 1d7tA3 CYS 2 HB2 0.00 -0.00 -0.04 -0.04 2.97 2.89 1d7tA3 CYS 2 HB3 0.00 0.01 -0.42 -0.04 2.97 2.52 1d7tA3 ASN 5 H 0.00 0.13 0.12 -0.55 8.53 8.23 1d7tA3 ASN 5 HA 0.00 0.01 0.26 -0.75 4.76 4.28 1d7tA3 ASN 5 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 1d7tA3 ASN 5 HB3 0.00 -0.14 -0.08 -0.04 2.79 2.53 1d7tA3 ASN 5 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 1d7tA3 ASN 5 HD22 0.00 0.01 -0.00 -0.04 7.74 7.70 1d7tA3 PRO 6 HA 0.00 0.11 -0.08 -0.51 4.44 3.97 1d7tA3 PRO 6 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 1d7tA3 PRO 6 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1d7tA3 PRO 6 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1d7tA3 PRO 6 HG3 0.00 0.05 0.07 -0.04 2.03 2.10 1d7tA3 PRO 6 HD2 0.00 0.12 0.02 -0.04 3.68 3.78 1d7tA3 PRO 6 HD3 0.00 0.14 0.19 -0.04 3.65 3.93 1d7tA3 LYS 7 H 0.00 0.09 -1.28 -0.55 8.42 6.68 1d7tA3 LYS 7 HA 0.00 0.20 0.64 -0.75 4.32 4.40 1d7tA3 LYS 7 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 1d7tA3 LYS 7 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 1d7tA3 LYS 7 HG2 0.00 -0.11 -0.41 -0.04 1.46 0.90 1d7tA3 LYS 7 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 1d7tA3 LYS 7 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1d7tA3 LYS 7 HD3 0.00 0.11 -0.10 -0.04 1.68 1.65 1d7tA3 LYS 7 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1d7tA3 LYS 7 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.86