============================================================================= 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 ============================================================================= 1d7tA12 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.66 1d7tA12 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1d7tA12 CYS 2 H 0.00 0.29 0.08 -0.55 8.50 8.33 1d7tA12 CYS 2 HA 0.00 0.19 3.91 -0.75 4.58 7.92 1d7tA12 CYS 2 HB2 0.00 -0.01 -0.02 -0.04 2.97 2.90 1d7tA12 CYS 2 HB3 0.00 0.00 -0.26 -0.04 2.97 2.67 1d7tA12 ASN 5 H 0.00 0.16 0.16 -0.55 8.53 8.31 1d7tA12 ASN 5 HA 0.00 -0.01 0.25 -0.75 4.76 4.25 1d7tA12 ASN 5 HB2 0.00 0.16 0.18 -0.04 2.88 3.18 1d7tA12 ASN 5 HB3 0.00 -0.12 0.01 -0.04 2.79 2.64 1d7tA12 ASN 5 HD21 0.00 -0.09 -0.14 -0.04 7.03 6.75 1d7tA12 ASN 5 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1d7tA12 PRO 6 HA 0.00 0.12 0.11 -0.51 4.44 4.17 1d7tA12 PRO 6 HB2 0.00 0.04 0.19 -0.04 2.28 2.47 1d7tA12 PRO 6 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 1d7tA12 PRO 6 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1d7tA12 PRO 6 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1d7tA12 PRO 6 HD2 0.00 0.13 0.03 -0.04 3.68 3.80 1d7tA12 PRO 6 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 1d7tA12 LYS 7 H 0.00 0.40 -1.11 -0.55 8.42 7.15 1d7tA12 LYS 7 HA 0.00 0.19 0.60 -0.75 4.32 4.36 1d7tA12 LYS 7 HB2 0.00 0.04 -0.08 -0.04 1.87 1.79 1d7tA12 LYS 7 HB3 0.00 0.01 0.00 -0.04 1.79 1.76 1d7tA12 LYS 7 HG2 0.00 -0.02 -0.29 -0.04 1.46 1.11 1d7tA12 LYS 7 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 1d7tA12 LYS 7 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 1d7tA12 LYS 7 HD3 0.00 0.02 -0.04 -0.04 1.68 1.61 1d7tA12 LYS 7 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1d7tA12 LYS 7 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93