============================================================================= 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 ============================================================================= 1d7tA6 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1d7tA6 GLY 1 HA3 0.00 -0.04 0.23 -0.51 4.01 3.69 1d7tA6 CYS 2 H 0.00 0.16 0.09 -0.55 8.50 8.20 1d7tA6 CYS 2 HA 0.00 0.24 12.71 -0.75 4.58 16.77 1d7tA6 CYS 2 HB2 0.00 -0.01 0.02 -0.04 2.97 2.94 1d7tA6 CYS 2 HB3 0.00 0.02 -0.12 -0.04 2.97 2.83 1d7tA6 ASN 5 H 0.00 0.12 0.10 -0.55 8.53 8.21 1d7tA6 ASN 5 HA 0.00 -0.02 0.26 -0.75 4.76 4.25 1d7tA6 ASN 5 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 1d7tA6 ASN 5 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 1d7tA6 ASN 5 HD21 0.00 0.06 -0.08 -0.04 7.03 6.96 1d7tA6 ASN 5 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 1d7tA6 PRO 6 HA 0.00 0.09 0.26 -0.51 4.44 4.28 1d7tA6 PRO 6 HB2 0.00 0.03 -0.04 -0.04 2.28 2.24 1d7tA6 PRO 6 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1d7tA6 PRO 6 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1d7tA6 PRO 6 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1d7tA6 PRO 6 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1d7tA6 PRO 6 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1d7tA6 LYS 7 H 0.00 0.02 -0.88 -0.55 8.42 7.00 1d7tA6 LYS 7 HA 0.00 0.19 0.55 -0.75 4.32 4.31 1d7tA6 LYS 7 HB2 0.00 0.02 -0.02 -0.04 1.87 1.83 1d7tA6 LYS 7 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 1d7tA6 LYS 7 HG2 0.00 0.03 -0.19 -0.04 1.46 1.26 1d7tA6 LYS 7 HG3 0.00 -0.03 -0.09 -0.04 1.46 1.30 1d7tA6 LYS 7 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1d7tA6 LYS 7 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1d7tA6 LYS 7 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1d7tA6 LYS 7 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93