============================================================================= 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 ============================================================================= 3n55B1 PRO 117 HA 0.00 -0.06 0.14 -0.51 4.44 4.01 3n55B1 PRO 117 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 3n55B1 PRO 117 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 3n55B1 PRO 117 HG2 0.00 -0.01 0.00 -0.04 2.03 1.99 3n55B1 PRO 117 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 3n55B1 PRO 117 HD2 0.00 -0.01 0.02 -0.04 3.68 3.64 3n55B1 PRO 117 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 3n55B1 GLN 118 H 0.00 0.17 0.13 -0.55 8.47 8.23 3n55B1 GLN 118 HA 0.00 0.19 0.91 -0.75 4.36 4.71 3n55B1 GLN 118 HB2 0.00 -0.04 0.03 -0.04 2.15 2.10 3n55B1 GLN 118 HB3 0.00 0.04 -0.06 -0.04 2.02 1.96 3n55B1 GLN 118 HG2 0.00 0.14 -0.15 -0.04 2.40 2.35 3n55B1 GLN 118 HG3 0.00 -0.04 -0.13 -0.04 2.39 2.18 3n55B1 GLN 118 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 3n55B1 GLN 118 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 3n55B1 ILE 119 H 0.00 0.25 0.15 -0.55 8.25 8.11 3n55B1 ILE 119 HA 0.00 0.18 0.87 -0.75 4.18 4.48 3n55B1 ILE 119 HB 0.00 -0.01 0.05 -0.04 1.89 1.88 3n55B1 ILE 119 HG12 0.00 -0.02 -0.21 -0.04 1.49 1.22 3n55B1 ILE 119 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 3n55B1 ILE 119 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 3n55B1 ILE 119 HD13 0.00 0.05 -0.10 -0.04 0.88 0.78 3n55B1 ILE 120 H 0.00 0.26 0.07 -0.55 8.25 8.02 3n55B1 ILE 120 HA 0.00 0.16 0.78 -0.75 4.18 4.36 3n55B1 ILE 120 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 3n55B1 ILE 120 HG12 0.00 0.05 -0.10 -0.04 1.49 1.40 3n55B1 ILE 120 HG13 0.00 -0.06 -0.28 -0.04 1.21 0.84 3n55B1 ILE 120 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.68 3n55B1 ILE 120 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 3n55B1 ASN 121 H 0.00 0.22 0.08 -0.55 8.53 8.28 3n55B1 ASN 121 HA 0.00 0.13 0.78 -0.75 4.76 4.92 3n55B1 ASN 121 HB2 0.00 0.01 0.14 -0.04 2.88 3.00 3n55B1 ASN 121 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 3n55B1 ASN 121 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 3n55B1 ASN 121 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 3n55B1 ARG 122 H 0.00 0.22 -0.06 -0.55 8.46 8.07 3n55B1 ARG 122 HA 0.00 0.00 0.66 -0.75 4.34 4.25 3n55B1 ARG 122 HB2 0.00 -0.02 0.21 -0.04 1.90 2.05 3n55B1 ARG 122 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 3n55B1 ARG 122 HG2 0.00 0.00 -0.25 -0.04 1.67 1.38 3n55B1 ARG 122 HG3 0.00 0.01 -0.19 -0.04 1.67 1.45 3n55B1 ARG 122 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3n55B1 ARG 122 HD3 0.00 0.00 -0.01 -0.04 3.22 3.16 3n55B1 PRO 123 HA 0.00 0.12 0.26 -0.51 4.44 4.31 3n55B1 PRO 123 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 3n55B1 PRO 123 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 3n55B1 PRO 123 HG2 0.00 0.07 -0.00 -0.04 2.03 2.06 3n55B1 PRO 123 HG3 0.00 0.03 -0.05 -0.04 2.03 1.96 3n55B1 PRO 123 HD2 0.00 0.14 0.04 -0.04 3.68 3.82 3n55B1 PRO 123 HD3 0.00 0.24 -0.36 -0.04 3.65 3.49