============================================================================= 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 ============================================================================= 2d5dA1 GLU 77 HA 0.00 0.06 0.10 -0.75 4.29 3.70 2d5dA1 GLU 77 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 2d5dA1 GLU 77 HB3 0.00 -0.24 0.10 -0.04 1.99 1.81 2d5dA1 GLU 77 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 2d5dA1 GLU 77 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 2d5dA1 ASN 78 H 0.00 0.14 0.16 -0.55 8.53 8.29 2d5dA1 ASN 78 HA 0.00 0.15 0.68 -0.75 4.76 4.83 2d5dA1 ASN 78 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 2d5dA1 ASN 78 HB3 0.00 0.12 -0.07 -0.04 2.79 2.81 2d5dA1 ASN 78 HD21 0.00 -0.03 -0.14 -0.04 7.03 6.81 2d5dA1 ASN 78 HD22 0.00 0.02 -0.09 -0.04 7.74 7.64 2d5dA1 VAL 79 H 0.00 0.19 0.18 -0.55 8.24 8.07 2d5dA1 VAL 79 HA 0.00 0.24 1.16 -0.75 4.13 4.77 2d5dA1 VAL 79 HB 0.00 -0.00 0.08 -0.04 2.12 2.16 2d5dA1 VAL 79 HG13 0.00 0.01 -0.17 -0.04 0.97 0.78 2d5dA1 VAL 79 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.83 2d5dA1 VAL 80 H 0.00 0.63 0.37 -0.55 8.24 8.69 2d5dA1 VAL 80 HA 0.00 0.15 0.78 -0.75 4.13 4.30 2d5dA1 VAL 80 HB 0.00 -0.14 0.19 -0.04 2.12 2.13 2d5dA1 VAL 80 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 2d5dA1 VAL 80 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2d5dA1 SER 81 H 0.00 0.20 0.11 -0.55 8.46 8.22 2d5dA1 SER 81 HA 0.00 0.24 0.88 -0.75 4.49 4.85 2d5dA1 SER 81 HB2 0.00 -0.03 -0.09 -0.04 3.95 3.79 2d5dA1 SER 81 HB3 0.00 -0.06 -0.39 -0.04 3.93 3.44 2d5dA1 ALA 82 H 0.00 0.55 0.06 -0.55 8.40 8.46 2d5dA1 ALA 82 HA 0.00 0.09 0.39 -0.75 4.34 4.07 2d5dA1 ALA 82 HB3 0.00 0.05 0.00 -0.04 1.41 1.42 2d5dA1 PRO 83 HA 0.00 0.10 0.55 -0.51 4.44 4.58 2d5dA1 PRO 83 HB2 0.00 0.00 0.02 -0.04 2.28 2.27 2d5dA1 PRO 83 HB3 0.00 0.05 0.09 -0.04 2.02 2.11 2d5dA1 PRO 83 HG2 0.00 0.02 -0.04 -0.04 2.03 1.97 2d5dA1 PRO 83 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 2d5dA1 PRO 83 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2d5dA1 PRO 83 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 2d5dA1 MET 84 H 0.00 0.26 -0.21 -0.55 8.47 7.98 2d5dA1 MET 84 HA 0.00 0.07 0.40 -0.75 4.52 4.23 2d5dA1 MET 84 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 2d5dA1 MET 84 HB3 0.00 0.10 -0.19 -0.04 2.03 1.90 2d5dA1 MET 84 HG2 0.00 0.18 -0.44 -0.04 2.63 2.33 2d5dA1 MET 84 HG3 0.00 -0.08 -0.13 -0.04 2.56 2.30 2d5dA1 MET 84 HE3 0.00 -0.00 -0.19 -0.04 2.10 1.87 2d5dA1 PRO 85 HA 0.00 0.21 0.49 -0.51 4.44 4.63 2d5dA1 PRO 85 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 2d5dA1 PRO 85 HB3 0.00 0.09 0.21 -0.04 2.02 2.28 2d5dA1 PRO 85 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 2d5dA1 PRO 85 HG3 0.00 -0.15 0.14 -0.04 2.03 1.98 2d5dA1 PRO 85 HD2 0.00 0.10 0.22 -0.04 3.68 3.95 2d5dA1 PRO 85 HD3 0.00 0.12 0.22 -0.04 3.65 3.95 2d5dA1 GLY 86 H 0.00 0.50 0.37 -0.55 8.43 8.75 2d5dA1 GLY 86 HA2 0.00 0.06 0.44 -0.51 4.01 4.00 2d5dA1 GLY 86 HA3 0.00 0.11 0.37 -0.51 4.01 3.97 2d5dA1 LYS 87 H 0.00 0.32 0.30 -0.55 8.42 8.49 2d5dA1 LYS 87 HA 0.00 0.30 1.07 -0.75 4.32 4.93 2d5dA1 LYS 87 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.79 2d5dA1 LYS 87 HB3 0.00 -0.07 0.07 -0.04 1.79 1.75 2d5dA1 LYS 87 HG2 0.00 0.01 -0.32 -0.04 1.46 1.10 2d5dA1 LYS 87 HG3 0.00 0.09 -0.45 -0.04 1.46 1.06 2d5dA1 LYS 87 HD2 0.00 0.21 0.00 -0.04 1.69 1.86 2d5dA1 LYS 87 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.53 2d5dA1 LYS 87 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2d5dA1 LYS 87 HE3 0.00 -0.07 -0.06 -0.04 2.99 2.82 2d5dA1 VAL 88 H 0.00 0.75 0.22 -0.55 8.24 8.67 2d5dA1 VAL 88 HA 0.00 0.13 0.62 -0.75 4.13 4.13 2d5dA1 VAL 88 HB 0.00 0.02 0.22 -0.04 2.12 2.32 2d5dA1 VAL 88 HG13 0.00 -0.02 -0.33 -0.04 0.97 0.57 2d5dA1 VAL 88 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2d5dA1 LEU 89 H 0.00 0.61 0.43 -0.55 8.37 8.86 2d5dA1 LEU 89 HA 0.00 0.10 0.67 -0.75 4.35 4.37 2d5dA1 LEU 89 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2d5dA1 LEU 89 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 2d5dA1 LEU 89 HG 0.00 0.04 0.03 -0.04 1.64 1.66 2d5dA1 LEU 89 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2d5dA1 LEU 89 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 2d5dA1 ARG 90 H 0.00 0.24 0.19 -0.55 8.46 8.34 2d5dA1 ARG 90 HA 0.00 0.10 0.55 -0.75 4.34 4.23 2d5dA1 ARG 90 HB2 0.00 0.18 -0.14 -0.04 1.90 1.91 2d5dA1 ARG 90 HB3 0.00 -0.10 -0.13 -0.04 1.80 1.53 2d5dA1 ARG 90 HG2 0.00 -0.05 -0.31 -0.04 1.67 1.27 2d5dA1 ARG 90 HG3 0.00 0.10 -0.25 -0.04 1.67 1.48 2d5dA1 ARG 90 HD2 0.00 0.05 -0.06 -0.04 3.22 3.17 2d5dA1 ARG 90 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2d5dA1 VAL 91 H 0.00 0.24 0.15 -0.55 8.24 8.07 2d5dA1 VAL 91 HA 0.00 0.12 0.99 -0.75 4.13 4.49 2d5dA1 VAL 91 HB 0.00 0.01 0.20 -0.04 2.12 2.29 2d5dA1 VAL 91 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2d5dA1 VAL 91 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2d5dA1 LEU 92 H 0.00 0.51 0.12 -0.55 8.37 8.45 2d5dA1 LEU 92 HA 0.00 0.10 0.51 -0.75 4.35 4.21 2d5dA1 LEU 92 HB2 0.00 0.12 -0.33 -0.04 1.64 1.39 2d5dA1 LEU 92 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 2d5dA1 LEU 92 HG 0.00 -0.08 -0.33 -0.04 1.64 1.19 2d5dA1 LEU 92 HD13 0.00 -0.03 -0.34 -0.04 0.93 0.52 2d5dA1 LEU 92 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2d5dA1 VAL 93 H 0.00 0.11 -0.14 -0.55 8.24 7.66 2d5dA1 VAL 93 HA 0.00 0.22 0.94 -0.75 4.13 4.53 2d5dA1 VAL 93 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2d5dA1 VAL 93 HG13 0.00 0.01 -0.15 -0.04 0.97 0.78 2d5dA1 VAL 93 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2d5dA1 ARG 94 H 0.00 0.21 0.17 -0.55 8.46 8.29 2d5dA1 ARG 94 HA 0.00 0.16 0.78 -0.75 4.34 4.53 2d5dA1 ARG 94 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 2d5dA1 ARG 94 HB3 0.00 0.07 0.05 -0.04 1.80 1.87 2d5dA1 ARG 94 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2d5dA1 ARG 94 HG3 0.00 0.01 -0.34 -0.04 1.67 1.30 2d5dA1 ARG 94 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 2d5dA1 ARG 94 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2d5dA1 VAL 95 H 0.00 0.13 0.10 -0.55 8.24 7.92 2d5dA1 VAL 95 HA 0.00 0.02 0.25 -0.75 4.13 3.65 2d5dA1 VAL 95 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 2d5dA1 VAL 95 HG13 0.00 0.05 -0.08 -0.04 0.97 0.90 2d5dA1 VAL 95 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 2d5dA1 GLY 96 H 0.00 0.69 0.32 -0.55 8.43 8.89 2d5dA1 GLY 96 HA2 0.00 0.00 0.39 -0.51 4.01 3.89 2d5dA1 GLY 96 HA3 0.00 0.12 0.73 -0.51 4.01 4.36 2d5dA1 ASP 97 H 0.00 0.45 -0.10 -0.55 8.40 8.20 2d5dA1 ASP 97 HA 0.00 0.05 0.51 -0.75 4.63 4.43 2d5dA1 ASP 97 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 2d5dA1 ASP 97 HB3 0.00 0.14 -0.01 -0.04 2.70 2.79 2d5dA1 ARG 98 H 0.00 0.11 0.26 -0.55 8.46 8.27 2d5dA1 ARG 98 HA 0.00 0.21 0.88 -0.75 4.34 4.68 2d5dA1 ARG 98 HB2 0.00 0.00 0.14 -0.04 1.90 2.01 2d5dA1 ARG 98 HB3 0.00 -0.05 0.21 -0.04 1.80 1.91 2d5dA1 ARG 98 HG2 0.00 -0.07 -0.26 -0.04 1.67 1.30 2d5dA1 ARG 98 HG3 0.00 0.12 0.06 -0.04 1.67 1.82 2d5dA1 ARG 98 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2d5dA1 ARG 98 HD3 0.00 -0.02 0.01 -0.04 3.22 3.16 2d5dA1 VAL 99 H 0.00 0.74 0.39 -0.55 8.24 8.82 2d5dA1 VAL 99 HA 0.00 0.18 0.91 -0.75 4.13 4.47 2d5dA1 VAL 99 HB 0.00 0.04 -0.04 -0.04 2.12 2.08 2d5dA1 VAL 99 HG13 0.00 0.01 -0.28 -0.04 0.97 0.66 2d5dA1 VAL 99 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 2d5dA1 ARG 100 H 0.00 0.17 0.13 -0.55 8.46 8.21 2d5dA1 ARG 100 HA 0.00 0.10 0.86 -0.75 4.34 4.54 2d5dA1 ARG 100 HB2 0.00 0.01 -0.02 -0.04 1.90 1.84 2d5dA1 ARG 100 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2d5dA1 ARG 100 HG2 0.00 0.03 -0.15 -0.04 1.67 1.51 2d5dA1 ARG 100 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.49 2d5dA1 ARG 100 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2d5dA1 ARG 100 HD3 0.00 0.01 -0.04 -0.04 3.22 3.14 2d5dA1 VAL 101 H 0.00 0.07 -0.03 -0.55 8.24 7.73 2d5dA1 VAL 101 HA 0.00 0.14 0.08 -0.75 4.13 3.59 2d5dA1 VAL 101 HB 0.00 -0.12 -0.01 -0.04 2.12 1.95 2d5dA1 VAL 101 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2d5dA1 VAL 101 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 2d5dA1 GLY 102 H 0.00 0.75 0.25 -0.55 8.43 8.88 2d5dA1 GLY 102 HA2 0.00 0.00 0.31 -0.51 4.01 3.82 2d5dA1 GLY 102 HA3 0.00 0.09 0.52 -0.51 4.01 4.11 2d5dA1 GLN 103 H 0.00 0.56 -0.33 -0.55 8.47 8.15 2d5dA1 GLN 103 HA 0.00 0.06 0.51 -0.75 4.36 4.17 2d5dA1 GLN 103 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 2d5dA1 GLN 103 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2d5dA1 GLN 103 HG2 0.00 0.20 -0.07 -0.04 2.40 2.49 2d5dA1 GLN 103 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 2d5dA1 GLN 103 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 2d5dA1 GLN 103 HE22 0.00 0.14 -0.01 -0.04 7.69 7.78 2d5dA1 GLY 104 H 0.00 0.09 0.11 -0.55 8.43 8.09 2d5dA1 GLY 104 HA2 0.00 0.14 0.27 -0.51 4.01 3.91 2d5dA1 GLY 104 HA3 0.00 -0.02 0.23 -0.51 4.01 3.71 2d5dA1 LEU 105 H 0.00 0.80 0.38 -0.55 8.37 9.00 2d5dA1 LEU 105 HA 0.00 0.12 0.73 -0.75 4.35 4.46 2d5dA1 LEU 105 HB2 0.00 0.12 -0.00 -0.04 1.64 1.72 2d5dA1 LEU 105 HB3 0.00 -0.09 -0.07 -0.04 1.64 1.44 2d5dA1 LEU 105 HG 0.00 0.08 -0.29 -0.04 1.64 1.39 2d5dA1 LEU 105 HD13 0.00 0.00 -0.18 -0.04 0.93 0.71 2d5dA1 LEU 105 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2d5dA1 LEU 106 H 0.00 0.35 0.31 -0.55 8.37 8.48 2d5dA1 LEU 106 HA 0.00 0.04 0.64 -0.75 4.35 4.27 2d5dA1 LEU 106 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 2d5dA1 LEU 106 HB3 0.00 0.06 -0.10 -0.04 1.64 1.56 2d5dA1 LEU 106 HG 0.00 -0.01 -0.33 -0.04 1.64 1.25 2d5dA1 LEU 106 HD13 0.00 0.01 -0.17 -0.04 0.93 0.72 2d5dA1 LEU 106 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2d5dA1 VAL 107 H 0.00 0.56 0.33 -0.55 8.24 8.59 2d5dA1 VAL 107 HA 0.00 0.27 0.97 -0.75 4.13 4.61 2d5dA1 VAL 107 HB 0.00 -0.11 0.13 -0.04 2.12 2.10 2d5dA1 VAL 107 HG13 0.00 0.00 -0.29 -0.04 0.97 0.65 2d5dA1 VAL 107 HG23 0.00 0.01 -0.17 -0.04 0.95 0.74 2d5dA1 LEU 108 H 0.00 0.88 0.29 -0.55 8.37 9.00 2d5dA1 LEU 108 HA 0.00 0.18 0.97 -0.75 4.35 4.75 2d5dA1 LEU 108 HB2 0.00 -0.03 -0.17 -0.04 1.64 1.40 2d5dA1 LEU 108 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 2d5dA1 LEU 108 HG 0.00 0.03 -0.48 -0.04 1.64 1.15 2d5dA1 LEU 108 HD13 0.00 0.01 -0.45 -0.04 0.93 0.46 2d5dA1 LEU 108 HD23 0.00 0.04 -0.23 -0.04 0.89 0.67 2d5dA1 GLU 109 H 0.00 0.67 0.30 -0.55 8.60 9.03 2d5dA1 GLU 109 HA 0.00 0.20 0.85 -0.75 4.29 4.59 2d5dA1 GLU 109 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 2d5dA1 GLU 109 HB3 0.00 -0.12 0.31 -0.04 1.99 2.14 2d5dA1 GLU 109 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.13 2d5dA1 GLU 109 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2d5dA1 ALA 110 H 0.00 0.87 0.45 -0.55 8.40 9.17 2d5dA1 ALA 110 HA 0.00 0.00 0.51 -0.75 4.34 4.10 2d5dA1 ALA 110 HB3 0.00 0.03 -0.07 -0.04 1.41 1.32 2d5dA1 MET 111 H 0.00 0.20 0.15 -0.55 8.47 8.27 2d5dA1 MET 111 HA 0.00 0.03 0.33 -0.75 4.52 4.13 2d5dA1 MET 111 HB2 0.00 0.05 0.27 -0.04 2.15 2.44 2d5dA1 MET 111 HB3 0.00 0.01 0.15 -0.04 2.03 2.14 2d5dA1 MET 111 HG2 0.00 0.02 -0.02 -0.04 2.63 2.59 2d5dA1 MET 111 HG3 0.00 -0.12 -0.48 -0.04 2.56 1.92 2d5dA1 MET 111 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 2d5dA1 LYS 112 H 0.00 0.06 -0.22 -0.55 8.42 7.70 2d5dA1 LYS 112 HA 0.00 -0.02 0.21 -0.75 4.32 3.76 2d5dA1 LYS 112 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 2d5dA1 LYS 112 HB3 0.00 -0.08 -0.21 -0.04 1.79 1.46 2d5dA1 LYS 112 HG2 0.00 0.66 0.05 -0.04 1.46 2.13 2d5dA1 LYS 112 HG3 0.00 -0.06 0.10 -0.04 1.46 1.45 2d5dA1 LYS 112 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2d5dA1 LYS 112 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.50 2d5dA1 LYS 112 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2d5dA1 LYS 112 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2d5dA1 MET 113 H 0.00 0.40 -0.69 -0.55 8.47 7.63 2d5dA1 MET 113 HA 0.00 0.10 0.86 -0.75 4.52 4.73 2d5dA1 MET 113 HB2 0.00 0.14 0.01 -0.04 2.15 2.26 2d5dA1 MET 113 HB3 0.00 -0.07 -0.18 -0.04 2.03 1.74 2d5dA1 MET 113 HG2 0.00 -0.07 0.05 -0.04 2.63 2.57 2d5dA1 MET 113 HG3 0.00 0.06 -0.07 -0.04 2.56 2.52 2d5dA1 MET 113 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2d5dA1 GLU 114 H 0.00 0.16 0.11 -0.55 8.60 8.32 2d5dA1 GLU 114 HA 0.00 0.15 0.92 -0.75 4.29 4.60 2d5dA1 GLU 114 HB2 0.00 0.00 0.17 -0.04 2.09 2.22 2d5dA1 GLU 114 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 2d5dA1 GLU 114 HG2 0.00 0.02 -0.05 -0.04 2.34 2.26 2d5dA1 GLU 114 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 2d5dA1 ASN 115 H 0.00 0.85 0.22 -0.55 8.53 9.05 2d5dA1 ASN 115 HA 0.00 0.20 1.12 -0.75 4.76 5.32 2d5dA1 ASN 115 HB2 0.00 -0.03 0.07 -0.04 2.88 2.87 2d5dA1 ASN 115 HB3 0.00 0.04 -0.07 -0.04 2.79 2.72 2d5dA1 ASN 115 HD21 0.00 0.32 -0.13 -0.04 7.03 7.18 2d5dA1 ASN 115 HD22 0.00 0.19 0.05 -0.04 7.74 7.93 2d5dA1 GLU 116 H 0.00 0.20 0.15 -0.55 8.60 8.41 2d5dA1 GLU 116 HA 0.00 0.11 0.72 -0.75 4.29 4.37 2d5dA1 GLU 116 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2d5dA1 GLU 116 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 2d5dA1 GLU 116 HG2 0.00 0.02 -0.24 -0.04 2.34 2.08 2d5dA1 GLU 116 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2d5dA1 ILE 117 H 0.00 0.64 0.39 -0.55 8.25 8.73 2d5dA1 ILE 117 HA 0.00 0.17 0.66 -0.75 4.18 4.26 2d5dA1 ILE 117 HB 0.00 -0.15 0.13 -0.04 1.89 1.83 2d5dA1 ILE 117 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 2d5dA1 ILE 117 HG13 0.00 -0.04 -0.11 -0.04 1.21 1.01 2d5dA1 ILE 117 HG23 0.00 0.04 -0.12 -0.04 0.93 0.81 2d5dA1 ILE 117 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 2d5dA1 PRO 118 HA 0.00 0.28 0.51 -0.51 4.44 4.72 2d5dA1 PRO 118 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.11 2d5dA1 PRO 118 HB3 0.00 0.09 -0.15 -0.04 2.02 1.92 2d5dA1 PRO 118 HG2 0.00 -0.00 -0.11 -0.04 2.03 1.88 2d5dA1 PRO 118 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 2d5dA1 PRO 118 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2d5dA1 PRO 118 HD3 0.00 0.32 0.21 -0.04 3.65 4.14 2d5dA1 SER 119 H 0.00 0.46 0.14 -0.55 8.46 8.52 2d5dA1 SER 119 HA 0.00 0.12 0.59 -0.75 4.49 4.44 2d5dA1 SER 119 HB2 0.00 0.00 -0.03 -0.04 3.95 3.88 2d5dA1 SER 119 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 2d5dA1 PRO 120 HA 0.00 0.09 0.48 -0.51 4.44 4.49 2d5dA1 PRO 120 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2d5dA1 PRO 120 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2d5dA1 PRO 120 HG2 0.00 0.04 -0.10 -0.04 2.03 1.93 2d5dA1 PRO 120 HG3 0.00 0.05 -0.04 -0.04 2.03 2.00 2d5dA1 PRO 120 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 2d5dA1 PRO 120 HD3 0.00 0.22 0.15 -0.04 3.65 3.98 2d5dA1 ARG 121 H 0.00 0.20 -0.44 -0.55 8.46 7.67 2d5dA1 ARG 121 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2d5dA1 ARG 121 HB2 0.00 -0.03 0.12 -0.04 1.90 1.94 2d5dA1 ARG 121 HB3 0.00 0.11 -0.26 -0.04 1.80 1.61 2d5dA1 ARG 121 HG2 0.00 -0.13 -0.24 -0.04 1.67 1.26 2d5dA1 ARG 121 HG3 0.00 0.15 -0.43 -0.04 1.67 1.34 2d5dA1 ARG 121 HD2 0.00 0.06 -0.04 -0.04 3.22 3.21 2d5dA1 ARG 121 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 2d5dA1 ASP 122 H 0.00 0.10 0.14 -0.55 8.40 8.10 2d5dA1 ASP 122 HA 0.00 0.19 0.58 -0.75 4.63 4.64 2d5dA1 ASP 122 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2d5dA1 ASP 122 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 2d5dA1 GLY 123 H 0.00 0.53 0.36 -0.55 8.43 8.78 2d5dA1 GLY 123 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2d5dA1 GLY 123 HA3 0.00 0.13 0.45 -0.51 4.01 4.08 2d5dA1 VAL 124 H 0.00 0.23 0.20 -0.55 8.24 8.11 2d5dA1 VAL 124 HA 0.00 0.36 1.05 -0.75 4.13 4.79 2d5dA1 VAL 124 HB 0.00 -0.11 0.06 -0.04 2.12 2.03 2d5dA1 VAL 124 HG13 0.00 0.07 -0.21 -0.04 0.97 0.79 2d5dA1 VAL 124 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.77 2d5dA1 VAL 125 H 0.00 0.73 0.18 -0.55 8.24 8.60 2d5dA1 VAL 125 HA 0.00 0.07 0.57 -0.75 4.13 4.02 2d5dA1 VAL 125 HB 0.00 -0.05 0.21 -0.04 2.12 2.24 2d5dA1 VAL 125 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.56 2d5dA1 VAL 125 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 2d5dA1 LYS 126 H 0.00 0.62 0.47 -0.55 8.42 8.95 2d5dA1 LYS 126 HA 0.00 0.12 0.83 -0.75 4.32 4.52 2d5dA1 LYS 126 HB2 0.00 -0.07 -0.21 -0.04 1.87 1.55 2d5dA1 LYS 126 HB3 0.00 0.06 -0.16 -0.04 1.79 1.65 2d5dA1 LYS 126 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 2d5dA1 LYS 126 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2d5dA1 LYS 126 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 2d5dA1 LYS 126 HD3 0.00 0.03 -0.15 -0.04 1.68 1.53 2d5dA1 LYS 126 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2d5dA1 LYS 126 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2d5dA1 ARG 127 H 0.00 0.46 0.30 -0.55 8.46 8.66 2d5dA1 ARG 127 HA 0.00 0.18 0.82 -0.75 4.34 4.58 2d5dA1 ARG 127 HB2 0.00 -0.07 -0.04 -0.04 1.90 1.75 2d5dA1 ARG 127 HB3 0.00 0.08 -0.07 -0.04 1.80 1.76 2d5dA1 ARG 127 HG2 0.00 0.16 -0.17 -0.04 1.67 1.61 2d5dA1 ARG 127 HG3 0.00 -0.07 -0.34 -0.04 1.67 1.21 2d5dA1 ARG 127 HD2 0.00 0.03 -0.07 -0.04 3.22 3.14 2d5dA1 ARG 127 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 2d5dA1 ILE 128 H 0.00 0.25 0.13 -0.55 8.25 8.08 2d5dA1 ILE 128 HA 0.00 0.13 0.91 -0.75 4.18 4.47 2d5dA1 ILE 128 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 2d5dA1 ILE 128 HG12 0.00 0.05 -0.12 -0.04 1.49 1.38 2d5dA1 ILE 128 HG13 0.00 -0.13 -0.29 -0.04 1.21 0.75 2d5dA1 ILE 128 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 2d5dA1 ILE 128 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2d5dA1 LEU 129 H 0.00 0.68 0.18 -0.55 8.37 8.68 2d5dA1 LEU 129 HA 0.00 0.15 0.68 -0.75 4.35 4.42 2d5dA1 LEU 129 HB2 0.00 0.13 -0.27 -0.04 1.64 1.46 2d5dA1 LEU 129 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 2d5dA1 LEU 129 HG 0.00 -0.00 -0.52 -0.04 1.64 1.08 2d5dA1 LEU 129 HD13 0.00 -0.03 -0.40 -0.04 0.93 0.46 2d5dA1 LEU 129 HD23 0.00 -0.01 -0.45 -0.04 0.89 0.39 2d5dA1 VAL 130 H 0.00 0.16 -0.02 -0.55 8.24 7.84 2d5dA1 VAL 130 HA 0.00 0.19 0.84 -0.75 4.13 4.41 2d5dA1 VAL 130 HB 0.00 0.01 0.03 -0.04 2.12 2.12 2d5dA1 VAL 130 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 2d5dA1 VAL 130 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 2d5dA1 LYS 131 H 0.00 0.18 0.15 -0.55 8.42 8.19 2d5dA1 LYS 131 HA 0.00 0.19 0.93 -0.75 4.32 4.68 2d5dA1 LYS 131 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 2d5dA1 LYS 131 HB3 0.00 0.06 0.07 -0.04 1.79 1.87 2d5dA1 LYS 131 HG2 0.00 0.08 -0.15 -0.04 1.46 1.35 2d5dA1 LYS 131 HG3 0.00 -0.01 -0.18 -0.04 1.46 1.22 2d5dA1 LYS 131 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2d5dA1 LYS 131 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2d5dA1 LYS 131 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2d5dA1 LYS 131 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2d5dA1 GLU 132 H 0.00 0.13 0.12 -0.55 8.60 8.30 2d5dA1 GLU 132 HA 0.00 0.04 0.30 -0.75 4.29 3.88 2d5dA1 GLU 132 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 2d5dA1 GLU 132 HB3 0.00 0.22 -0.08 -0.04 1.99 2.09 2d5dA1 GLU 132 HG2 0.00 -0.12 -0.08 -0.04 2.34 2.09 2d5dA1 GLU 132 HG3 0.00 -0.01 0.12 -0.04 2.34 2.40 2d5dA1 GLY 133 H 0.00 0.99 0.37 -0.55 8.43 9.25 2d5dA1 GLY 133 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2d5dA1 GLY 133 HA3 0.00 0.12 0.72 -0.51 4.01 4.34 2d5dA1 GLU 134 H 0.00 0.40 -0.15 -0.55 8.60 8.30 2d5dA1 GLU 134 HA 0.00 0.06 0.61 -0.75 4.29 4.20 2d5dA1 GLU 134 HB2 0.00 -0.03 0.07 -0.04 2.09 2.08 2d5dA1 GLU 134 HB3 0.00 0.16 0.21 -0.04 1.99 2.31 2d5dA1 GLU 134 HG2 0.00 0.04 -0.28 -0.04 2.34 2.06 2d5dA1 GLU 134 HG3 0.00 -0.00 0.10 -0.04 2.34 2.39 2d5dA1 ALA 135 H 0.00 0.12 0.25 -0.55 8.40 8.22 2d5dA1 ALA 135 HA 0.00 0.19 0.88 -0.75 4.34 4.65 2d5dA1 ALA 135 HB3 0.00 -0.00 0.12 -0.04 1.41 1.48 2d5dA1 VAL 136 H 0.00 0.69 0.45 -0.55 8.24 8.83 2d5dA1 VAL 136 HA 0.00 0.18 0.95 -0.75 4.13 4.51 2d5dA1 VAL 136 HB 0.00 0.03 0.04 -0.04 2.12 2.16 2d5dA1 VAL 136 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 2d5dA1 VAL 136 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2d5dA1 ASP 137 H 0.00 0.18 0.15 -0.55 8.40 8.18 2d5dA1 ASP 137 HA 0.00 0.14 0.95 -0.75 4.63 4.96 2d5dA1 ASP 137 HB2 0.00 0.00 -0.02 -0.04 2.71 2.65 2d5dA1 ASP 137 HB3 0.00 0.04 0.01 -0.04 2.70 2.72 2d5dA1 THR 138 H 0.00 0.09 0.03 -0.55 8.28 7.86 2d5dA1 THR 138 HA 0.00 0.08 0.07 -0.75 4.39 3.79 2d5dA1 THR 138 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 2d5dA1 THR 138 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 2d5dA1 GLY 139 H 0.00 0.78 0.19 -0.55 8.43 8.85 2d5dA1 GLY 139 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2d5dA1 GLY 139 HA3 0.00 0.06 0.43 -0.51 4.01 4.00 2d5dA1 GLN 140 H 0.00 0.43 -0.31 -0.55 8.47 8.05 2d5dA1 GLN 140 HA 0.00 0.13 0.47 -0.75 4.36 4.20 2d5dA1 GLN 140 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 2d5dA1 GLN 140 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2d5dA1 GLN 140 HG2 0.00 0.25 -0.20 -0.04 2.40 2.41 2d5dA1 GLN 140 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 2d5dA1 GLN 140 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2d5dA1 GLN 140 HE22 0.00 0.16 -0.00 -0.04 7.69 7.80 2d5dA1 PRO 141 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2d5dA1 PRO 141 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2d5dA1 PRO 141 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 2d5dA1 PRO 141 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2d5dA1 PRO 141 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2d5dA1 PRO 141 HD2 0.00 0.07 0.21 -0.04 3.68 3.91 2d5dA1 PRO 141 HD3 0.00 0.24 0.28 -0.04 3.65 4.13 2d5dA1 LEU 142 H 0.00 0.63 0.41 -0.55 8.37 8.86 2d5dA1 LEU 142 HA 0.00 0.18 0.87 -0.75 4.35 4.64 2d5dA1 LEU 142 HB2 0.00 0.05 -0.03 -0.04 1.64 1.62 2d5dA1 LEU 142 HB3 0.00 -0.09 -0.08 -0.04 1.64 1.43 2d5dA1 LEU 142 HG 0.00 0.16 -0.14 -0.04 1.64 1.62 2d5dA1 LEU 142 HD13 0.00 -0.02 -0.26 -0.04 0.93 0.61 2d5dA1 LEU 142 HD23 0.00 0.01 -0.23 -0.04 0.89 0.64 2d5dA1 ILE 143 H 0.00 0.35 0.33 -0.55 8.25 8.37 2d5dA1 ILE 143 HA 0.00 0.17 0.94 -0.75 4.18 4.54 2d5dA1 ILE 143 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 2d5dA1 ILE 143 HG12 0.00 -0.12 -0.55 -0.04 1.49 0.78 2d5dA1 ILE 143 HG13 0.00 0.00 -0.15 -0.04 1.21 1.02 2d5dA1 ILE 143 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 2d5dA1 ILE 143 HD13 0.00 0.03 0.05 -0.04 0.88 0.92 2d5dA1 GLU 144 H 0.00 0.65 0.33 -0.55 8.60 9.04 2d5dA1 GLU 144 HA 0.00 0.26 1.12 -0.75 4.29 4.91 2d5dA1 GLU 144 HB2 0.00 -0.00 -0.04 -0.04 2.09 2.00 2d5dA1 GLU 144 HB3 0.00 -0.12 0.11 -0.04 1.99 1.94 2d5dA1 GLU 144 HG2 0.00 0.08 -0.24 -0.04 2.34 2.14 2d5dA1 GLU 144 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 2d5dA1 LEU 145 H 0.00 0.72 0.35 -0.55 8.37 8.90 2d5dA1 LEU 145 HA 0.00 0.05 0.98 -0.75 4.35 4.63 2d5dA1 LEU 145 HB2 0.00 -0.08 0.12 -0.04 1.64 1.64 2d5dA1 LEU 145 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 2d5dA1 LEU 145 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 2d5dA1 LEU 145 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 2d5dA1 LEU 145 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.55 2d5dA1 GLY 146 H 0.00 0.67 0.24 -0.55 8.43 8.79 2d5dA1 GLY 146 HA2 0.00 0.14 0.35 -0.51 4.01 4.00 2d5dA1 GLY 146 HA3 0.00 0.04 0.18 -0.51 4.01 3.72