============================================================================= 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 ============================================================================= 3njnD1 PRO 117 HA 0.00 -0.06 0.16 -0.51 4.44 4.03 3njnD1 PRO 117 HB2 0.00 0.05 -0.05 -0.04 2.28 2.25 3njnD1 PRO 117 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 3njnD1 PRO 117 HG2 0.00 -0.00 -0.00 -0.04 2.03 1.98 3njnD1 PRO 117 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 3njnD1 PRO 117 HD2 0.00 -0.01 0.01 -0.04 3.68 3.64 3njnD1 PRO 117 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 3njnD1 ALA 118 H 0.00 0.14 0.13 -0.55 8.40 8.12 3njnD1 ALA 118 HA 0.00 0.23 0.96 -0.75 4.34 4.77 3njnD1 ALA 118 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 3njnD1 ILE 119 H 0.00 0.27 0.17 -0.55 8.25 8.14 3njnD1 ILE 119 HA 0.00 0.17 0.80 -0.75 4.18 4.39 3njnD1 ILE 119 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 3njnD1 ILE 119 HG12 0.00 -0.04 -0.31 -0.04 1.49 1.10 3njnD1 ILE 119 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 3njnD1 ILE 119 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.66 3njnD1 ILE 119 HD13 0.00 0.04 -0.02 -0.04 0.88 0.85 3njnD1 ILE 120 H 0.00 0.24 0.05 -0.55 8.25 7.99 3njnD1 ILE 120 HA 0.00 0.16 0.79 -0.75 4.18 4.37 3njnD1 ILE 120 HB 0.00 0.00 0.10 -0.04 1.89 1.95 3njnD1 ILE 120 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 3njnD1 ILE 120 HG13 0.00 -0.06 -0.46 -0.04 1.21 0.65 3njnD1 ILE 120 HG23 0.00 0.00 -0.19 -0.04 0.93 0.70 3njnD1 ILE 120 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 3njnD1 ASN 121 H 0.00 0.21 0.10 -0.55 8.53 8.30 3njnD1 ASN 121 HA 0.00 0.13 0.79 -0.75 4.76 4.93 3njnD1 ASN 121 HB2 0.00 0.01 0.15 -0.04 2.88 3.00 3njnD1 ASN 121 HB3 0.00 0.01 -0.07 -0.04 2.79 2.69 3njnD1 ASN 121 HD21 0.00 0.01 -0.05 -0.04 7.03 6.96 3njnD1 ASN 121 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 3njnD1 ARG 122 H 0.00 0.24 0.02 -0.55 8.46 8.17 3njnD1 ARG 122 HA 0.00 0.00 0.70 -0.75 4.34 4.29 3njnD1 ARG 122 HB2 0.00 0.00 0.18 -0.04 1.90 2.04 3njnD1 ARG 122 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3njnD1 ARG 122 HG2 0.00 0.04 -0.39 -0.04 1.67 1.28 3njnD1 ARG 122 HG3 0.00 0.00 -0.14 -0.04 1.67 1.49 3njnD1 ARG 122 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3njnD1 ARG 122 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3njnD1 PRO 123 HA 0.00 0.19 0.57 -0.51 4.44 4.69 3njnD1 PRO 123 HB2 0.00 0.04 0.05 -0.04 2.28 2.32 3njnD1 PRO 123 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 3njnD1 PRO 123 HG2 0.00 0.06 -0.02 -0.04 2.03 2.04 3njnD1 PRO 123 HG3 0.00 0.03 -0.09 -0.04 2.03 1.94 3njnD1 PRO 123 HD2 0.00 0.17 0.01 -0.04 3.68 3.81 3njnD1 PRO 123 HD3 0.00 0.04 -0.64 -0.04 3.65 3.01