============================================================================= 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 ============================================================================= 1d7tA2 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.64 1d7tA2 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 1d7tA2 CYS 2 H 0.00 0.16 0.10 -0.55 8.50 8.21 1d7tA2 CYS 2 HA 0.00 0.25 32.87 -0.75 4.58 36.95 1d7tA2 CYS 2 HB2 0.00 -0.01 -0.03 -0.04 2.97 2.89 1d7tA2 CYS 2 HB3 0.00 0.02 -0.13 -0.04 2.97 2.82 1d7tA2 ASN 5 H 0.00 0.10 0.09 -0.55 8.53 8.17 1d7tA2 ASN 5 HA 0.00 -0.01 0.26 -0.75 4.76 4.26 1d7tA2 ASN 5 HB2 0.00 0.16 0.08 -0.04 2.88 3.09 1d7tA2 ASN 5 HB3 0.00 -0.03 -0.00 -0.04 2.79 2.72 1d7tA2 ASN 5 HD21 0.00 0.04 -0.09 -0.04 7.03 6.94 1d7tA2 ASN 5 HD22 0.00 0.04 -0.06 -0.04 7.74 7.68 1d7tA2 PRO 6 HA 0.00 0.08 0.30 -0.51 4.44 4.31 1d7tA2 PRO 6 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 1d7tA2 PRO 6 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1d7tA2 PRO 6 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1d7tA2 PRO 6 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1d7tA2 PRO 6 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 1d7tA2 PRO 6 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1d7tA2 LYS 7 H 0.00 0.03 -0.84 -0.55 8.42 7.05 1d7tA2 LYS 7 HA 0.00 0.20 0.57 -0.75 4.32 4.34 1d7tA2 LYS 7 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1d7tA2 LYS 7 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 1d7tA2 LYS 7 HG2 0.00 0.04 -0.11 -0.04 1.46 1.35 1d7tA2 LYS 7 HG3 0.00 -0.08 -0.19 -0.04 1.46 1.15 1d7tA2 LYS 7 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1d7tA2 LYS 7 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1d7tA2 LYS 7 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1d7tA2 LYS 7 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93