============================================================================= 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 ============================================================================= 1d7tA13 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.67 1d7tA13 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.66 1d7tA13 CYS 2 H 0.00 0.24 0.11 -0.55 8.50 8.29 1d7tA13 CYS 2 HA 0.00 0.21 20.34 -0.75 4.58 24.37 1d7tA13 CYS 2 HB2 0.00 -0.01 -0.01 -0.04 2.97 2.91 1d7tA13 CYS 2 HB3 0.00 0.00 -0.36 -0.04 2.97 2.57 1d7tA13 ASN 5 H 0.00 0.18 0.07 -0.55 8.53 8.23 1d7tA13 ASN 5 HA 0.00 -0.02 0.27 -0.75 4.76 4.25 1d7tA13 ASN 5 HB2 0.00 0.21 0.14 -0.04 2.88 3.19 1d7tA13 ASN 5 HB3 0.00 -0.05 0.09 -0.04 2.79 2.79 1d7tA13 ASN 5 HD21 0.00 0.08 -0.06 -0.04 7.03 7.01 1d7tA13 ASN 5 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1d7tA13 PRO 6 HA 0.00 0.10 0.23 -0.51 4.44 4.26 1d7tA13 PRO 6 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 1d7tA13 PRO 6 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1d7tA13 PRO 6 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1d7tA13 PRO 6 HG3 0.00 0.05 0.08 -0.04 2.03 2.11 1d7tA13 PRO 6 HD2 0.00 0.11 0.13 -0.04 3.68 3.88 1d7tA13 PRO 6 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1d7tA13 LYS 7 H 0.00 0.01 -0.96 -0.55 8.42 6.91 1d7tA13 LYS 7 HA 0.00 0.17 0.46 -0.75 4.32 4.20 1d7tA13 LYS 7 HB2 0.00 -0.00 -0.03 -0.04 1.87 1.79 1d7tA13 LYS 7 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1d7tA13 LYS 7 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.25 1d7tA13 LYS 7 HG3 0.00 0.00 -0.04 -0.04 1.46 1.38 1d7tA13 LYS 7 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1d7tA13 LYS 7 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1d7tA13 LYS 7 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1d7tA13 LYS 7 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93