============================================================================= 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 ============================================================================= 3i1hB1 GLY 72 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 3i1hB1 GLY 72 HA3 0.00 -0.04 0.18 -0.51 4.01 3.63 3i1hB1 GLN 73 H 0.00 0.26 0.09 -0.55 8.47 8.27 3i1hB1 GLN 73 HA 0.00 0.07 0.34 -0.75 4.36 4.02 3i1hB1 GLN 73 HB2 0.00 0.10 -0.25 -0.04 2.15 1.95 3i1hB1 GLN 73 HB3 0.00 -0.35 0.29 -0.04 2.02 1.91 3i1hB1 GLN 73 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 3i1hB1 GLN 73 HG3 0.00 0.03 0.01 -0.04 2.39 2.38 3i1hB1 GLN 73 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 3i1hB1 GLN 73 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 3i1hB1 VAL 74 H 0.00 0.14 0.20 -0.55 8.24 8.03 3i1hB1 VAL 74 HA 0.00 0.06 0.38 -0.75 4.13 3.82 3i1hB1 VAL 74 HB 0.00 0.02 0.09 -0.04 2.12 2.18 3i1hB1 VAL 74 HG13 0.00 0.01 -0.00 -0.04 0.97 0.94 3i1hB1 VAL 74 HG23 0.00 0.01 0.12 -0.04 0.95 1.04 3i1hB1 GLY 75 H 0.00 0.17 0.00 -0.55 8.43 8.06 3i1hB1 GLY 75 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 3i1hB1 GLY 75 HA3 0.00 0.10 0.34 -0.51 4.01 3.93 3i1hB1 ARG 76 H 0.00 0.38 -0.21 -0.55 8.46 8.08 3i1hB1 ARG 76 HA 0.00 0.03 0.38 -0.75 4.34 4.00 3i1hB1 ARG 76 HB2 0.00 0.10 -0.04 -0.04 1.90 1.92 3i1hB1 ARG 76 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 3i1hB1 ARG 76 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 3i1hB1 ARG 76 HG3 0.00 0.05 0.02 -0.04 1.67 1.70 3i1hB1 ARG 76 HD2 0.00 -0.08 -0.09 -0.04 3.22 3.00 3i1hB1 ARG 76 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 3i1hB1 GLN 77 H 0.00 0.38 -0.29 -0.55 8.47 8.02 3i1hB1 GLN 77 HA 0.00 0.02 0.43 -0.75 4.36 4.06 3i1hB1 GLN 77 HB2 0.00 0.11 0.14 -0.04 2.15 2.36 3i1hB1 GLN 77 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.93 3i1hB1 GLN 77 HG2 0.00 0.17 -0.02 -0.04 2.40 2.51 3i1hB1 GLN 77 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.29 3i1hB1 GLN 77 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 3i1hB1 GLN 77 HE22 0.00 0.04 -0.07 -0.04 7.69 7.61 3i1hB1 LEU 78 H 0.00 0.63 -0.09 -0.55 8.37 8.36 3i1hB1 LEU 78 HA 0.00 0.01 0.49 -0.75 4.35 4.09 3i1hB1 LEU 78 HB2 0.00 0.17 0.18 -0.04 1.64 1.94 3i1hB1 LEU 78 HB3 0.00 -0.04 0.05 -0.04 1.64 1.60 3i1hB1 LEU 78 HG 0.00 0.18 0.05 -0.04 1.64 1.83 3i1hB1 LEU 78 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 3i1hB1 LEU 78 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3i1hB1 ALA 79 H 0.00 0.42 -0.17 -0.55 8.40 8.11 3i1hB1 ALA 79 HA 0.00 0.02 0.43 -0.75 4.34 4.03 3i1hB1 ALA 79 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 3i1hB1 ILE 80 H 0.00 0.65 -0.02 -0.55 8.25 8.33 3i1hB1 ILE 80 HA 0.00 0.00 0.39 -0.75 4.18 3.82 3i1hB1 ILE 80 HB 0.00 0.12 0.21 -0.04 1.89 2.18 3i1hB1 ILE 80 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 3i1hB1 ILE 80 HG13 0.00 0.07 0.08 -0.04 1.21 1.31 3i1hB1 ILE 80 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 3i1hB1 ILE 80 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 3i1hB1 ILE 81 H 0.00 0.62 -0.10 -0.55 8.25 8.22 3i1hB1 ILE 81 HA 0.00 0.02 0.49 -0.75 4.18 3.94 3i1hB1 ILE 81 HB 0.00 0.07 0.15 -0.04 1.89 2.07 3i1hB1 ILE 81 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 3i1hB1 ILE 81 HG13 0.00 0.19 0.12 -0.04 1.21 1.49 3i1hB1 ILE 81 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 3i1hB1 ILE 81 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3i1hB1 GLY 82 H 0.00 0.70 -0.13 -0.55 8.43 8.46 3i1hB1 GLY 82 HA2 0.00 -0.02 0.40 -0.51 4.01 3.89 3i1hB1 GLY 82 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 3i1hB1 ASP 83 H 0.00 0.73 -0.02 -0.55 8.40 8.57 3i1hB1 ASP 83 HA 0.00 0.02 0.44 -0.75 4.63 4.33 3i1hB1 ASP 83 HB2 0.00 0.09 0.09 -0.04 2.71 2.85 3i1hB1 ASP 83 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 3i1hB1 ASP 84 H 0.00 0.34 -0.45 -0.55 8.40 7.75 3i1hB1 ASP 84 HA 0.00 -0.01 0.48 -0.75 4.63 4.35 3i1hB1 ASP 84 HB2 0.00 0.25 0.25 -0.04 2.71 3.17 3i1hB1 ASP 84 HB3 0.00 0.09 0.22 -0.04 2.70 2.97 3i1hB1 ILE 85 H 0.00 0.61 0.04 -0.55 8.25 8.36 3i1hB1 ILE 85 HA 0.00 0.06 0.48 -0.75 4.18 3.97 3i1hB1 ILE 85 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 3i1hB1 ILE 85 HG12 0.00 0.12 0.09 -0.04 1.49 1.66 3i1hB1 ILE 85 HG13 0.00 0.05 -0.36 -0.04 1.21 0.85 3i1hB1 ILE 85 HG23 0.00 0.03 0.04 -0.04 0.93 0.95 3i1hB1 ILE 85 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 3i1hB1 ASN 86 H 0.00 0.24 -0.54 -0.55 8.53 7.68 3i1hB1 ASN 86 HA 0.00 0.04 0.56 -0.75 4.76 4.61 3i1hB1 ASN 86 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 3i1hB1 ASN 86 HB3 0.00 0.04 0.13 -0.04 2.79 2.92 3i1hB1 ASN 86 HD21 0.00 -0.06 0.02 -0.04 7.03 6.94 3i1hB1 ASN 86 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 3i1hB1 ARG 87 H 0.00 0.38 -0.21 -0.55 8.46 8.07 3i1hB1 ARG 87 HA 0.00 0.03 0.26 -0.75 4.34 3.87 3i1hB1 ARG 87 HB2 0.00 0.15 0.13 -0.04 1.90 2.14 3i1hB1 ARG 87 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 3i1hB1 ARG 87 HG2 0.00 0.33 0.14 -0.04 1.67 2.10 3i1hB1 ARG 87 HG3 0.00 -0.08 0.05 -0.04 1.67 1.60 3i1hB1 ARG 87 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 3i1hB1 ARG 87 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11