============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 5 0.900 44.905 50.802 54.498 -99.200 -91.000 HIS 35 0.900 15.993 75.677 22.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7aA1 ALA 89 HA -0.18 -0.00 0.22 -0.75 4.34 3.62 2x7aA1 ALA 89 HB3 -0.18 0.02 0.04 -0.04 1.41 1.24 2x7aA1 THR 90 H -0.12 0.21 0.13 -0.55 8.28 7.94 2x7aA1 THR 90 HA -0.13 0.10 0.52 -0.75 4.39 4.12 2x7aA1 THR 90 HB -0.03 -0.03 0.15 -0.04 4.32 4.36 2x7aA1 THR 90 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2x7aA1 CYS 91 H -0.05 0.14 -0.05 -0.55 8.50 7.99 2x7aA1 CYS 91 HA -0.01 0.07 0.45 -0.75 4.58 4.34 2x7aA1 CYS 91 HB2 -0.02 0.00 0.10 -0.04 2.97 3.01 2x7aA1 CYS 91 HB3 -0.03 0.03 0.01 -0.04 2.97 2.94 2x7aA1 ASN 92 H -0.08 0.12 -0.36 -0.55 8.53 7.66 2x7aA1 ASN 92 HA 0.00 0.04 0.52 -0.75 4.76 4.57 2x7aA1 ASN 92 HB2 -0.09 0.11 0.11 -0.04 2.88 2.97 2x7aA1 ASN 92 HB3 0.01 0.02 -0.01 -0.04 2.79 2.78 2x7aA1 ASN 92 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 2x7aA1 ASN 92 HD22 -0.06 0.02 0.05 -0.04 7.74 7.71 2x7aA1 HIS 93 H -0.09 0.53 -0.04 -0.55 8.41 8.27 2x7aA1 HIS 93 HA -0.00 -0.00 0.42 -0.75 4.63 4.29 2x7aA1 HIS 93 HB2 -0.00 0.12 0.26 -0.04 3.26 3.60 2x7aA1 HIS 93 HB3 -0.00 -0.04 0.07 -0.04 3.20 3.18 2x7aA1 HIS 93 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2x7aA1 HIS 93 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.63 2x7aA1 THR 94 H 0.06 0.45 -0.23 -0.55 8.28 8.02 2x7aA1 THR 94 HA 0.05 0.02 0.26 -0.75 4.39 3.97 2x7aA1 THR 94 HB 0.02 0.04 0.11 -0.04 4.32 4.45 2x7aA1 THR 94 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.09 2x7aA1 VAL 95 H 0.02 0.59 -0.05 -0.55 8.24 8.26 2x7aA1 VAL 95 HA 0.01 -0.06 0.44 -0.75 4.13 3.78 2x7aA1 VAL 95 HB 0.02 0.12 0.21 -0.04 2.12 2.43 2x7aA1 VAL 95 HG13 0.01 -0.02 0.09 -0.04 0.97 1.01 2x7aA1 VAL 95 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 2x7aA1 ALA 97 HA 0.01 -0.11 0.35 -0.75 4.34 3.83 2x7aA1 ALA 97 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2x7aA1 LEU 98 H 0.01 0.72 -0.59 -0.55 8.37 7.96 2x7aA1 LEU 98 HA 0.01 -0.06 0.32 -0.75 4.35 3.86 2x7aA1 LEU 98 HB2 0.01 0.28 0.17 -0.04 1.64 2.06 2x7aA1 LEU 98 HB3 0.01 -0.08 0.17 -0.04 1.64 1.69 2x7aA1 LEU 98 HG 0.01 -0.08 0.06 -0.04 1.64 1.58 2x7aA1 LEU 98 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2x7aA1 LEU 98 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2x7aA1 ALA 100 HA 0.00 -0.10 0.33 -0.75 4.34 3.82 2x7aA1 ALA 100 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2x7aA1 SER 101 H 0.00 0.60 -1.26 -0.55 8.46 7.26 2x7aA1 SER 101 HA 0.00 -0.03 0.51 -0.75 4.49 4.22 2x7aA1 SER 101 HB2 0.00 0.23 0.28 -0.04 3.95 4.42 2x7aA1 SER 101 HB3 0.00 -0.10 0.02 -0.04 3.93 3.81 2x7aA1 LEU 102 H 0.00 0.78 0.34 -0.55 8.37 8.95 2x7aA1 LEU 102 HA 0.00 -0.02 0.47 -0.75 4.35 4.04 2x7aA1 LEU 102 HB2 0.00 0.16 0.20 -0.04 1.64 1.96 2x7aA1 LEU 102 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 2x7aA1 LEU 102 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 2x7aA1 LEU 102 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 2x7aA1 LEU 102 HD23 0.00 0.01 0.02 -0.04 0.89 0.87 2x7aA1 ASP 103 H 0.00 0.19 -0.31 -0.55 8.40 7.74 2x7aA1 ASP 103 HA 0.00 -0.00 0.42 -0.75 4.63 4.30 2x7aA1 ASP 103 HB2 0.00 0.15 0.11 -0.04 2.71 2.93 2x7aA1 ASP 103 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2x7aA1 ALA 104 H 0.00 0.56 -0.09 -0.55 8.40 8.32 2x7aA1 ALA 104 HA -0.00 -0.04 0.46 -0.75 4.34 4.00 2x7aA1 ALA 104 HB3 -0.00 0.04 0.18 -0.04 1.41 1.59 2x7aA1 GLU 105 H 0.00 0.69 0.01 -0.55 8.60 8.76 2x7aA1 GLU 105 HA -0.00 -0.03 0.43 -0.75 4.29 3.93 2x7aA1 GLU 105 HB2 0.00 0.14 0.20 -0.04 2.09 2.38 2x7aA1 GLU 105 HB3 0.00 -0.04 -0.05 -0.04 1.99 1.86 2x7aA1 GLU 105 HG2 0.00 0.05 0.04 -0.04 2.34 2.38 2x7aA1 GLU 105 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2x7aA1 LYS 106 H 0.00 0.59 -0.06 -0.55 8.42 8.40 2x7aA1 LYS 106 HA -0.00 -0.03 0.39 -0.75 4.32 3.93 2x7aA1 LYS 106 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 2x7aA1 LYS 106 HB3 0.00 -0.06 0.09 -0.04 1.79 1.77 2x7aA1 LYS 106 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 2x7aA1 LYS 106 HG3 0.00 0.31 0.10 -0.04 1.46 1.83 2x7aA1 LYS 106 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2x7aA1 LYS 106 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2x7aA1 LYS 106 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 2x7aA1 LYS 106 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2x7aA1 ALA 107 H 0.00 0.56 -0.24 -0.55 8.40 8.17 2x7aA1 ALA 107 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 2x7aA1 ALA 107 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 2x7aA1 GLN 108 H -0.00 0.81 0.15 -0.55 8.47 8.88 2x7aA1 GLN 108 HA -0.00 -0.01 0.54 -0.75 4.36 4.14 2x7aA1 GLN 108 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.18 2x7aA1 GLN 108 HB3 -0.00 0.18 0.18 -0.04 2.02 2.33 2x7aA1 GLN 108 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 2x7aA1 GLN 108 HG3 -0.00 -0.06 -0.46 -0.04 2.39 1.82 2x7aA1 GLN 108 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2x7aA1 GLN 108 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.60 2x7aA1 GLY 109 H -0.00 0.89 -0.08 -0.55 8.43 8.69 2x7aA1 GLY 109 HA2 -0.00 -0.05 0.46 -0.51 4.01 3.91 2x7aA1 GLY 109 HA3 -0.00 0.09 0.34 -0.51 4.01 3.92 2x7aA1 GLN 110 H -0.00 0.82 0.10 -0.55 8.47 8.84 2x7aA1 GLN 110 HA -0.00 -0.04 0.42 -0.75 4.36 3.99 2x7aA1 GLN 110 HB2 -0.00 0.15 0.22 -0.04 2.15 2.48 2x7aA1 GLN 110 HB3 -0.00 -0.05 -0.02 -0.04 2.02 1.91 2x7aA1 GLN 110 HG2 -0.00 -0.06 0.08 -0.04 2.40 2.38 2x7aA1 GLN 110 HG3 -0.00 0.01 0.09 -0.04 2.39 2.45 2x7aA1 GLN 110 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2x7aA1 GLN 110 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2x7aA1 LYS 111 H -0.00 0.46 -0.45 -0.55 8.42 7.88 2x7aA1 LYS 111 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 2x7aA1 LYS 111 HB2 -0.00 0.08 0.14 -0.04 1.87 2.04 2x7aA1 LYS 111 HB3 -0.00 0.13 0.19 -0.04 1.79 2.07 2x7aA1 LYS 111 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 2x7aA1 LYS 111 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2x7aA1 LYS 111 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2x7aA1 LYS 111 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2x7aA1 LYS 111 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2x7aA1 LYS 111 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2x7aA1 LYS 112 H -0.00 0.56 0.03 -0.55 8.42 8.45 2x7aA1 LYS 112 HA -0.00 0.03 0.59 -0.75 4.32 4.18 2x7aA1 LYS 112 HB2 -0.00 0.19 0.20 -0.04 1.87 2.22 2x7aA1 LYS 112 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2x7aA1 LYS 112 HG2 -0.00 -0.04 0.11 -0.04 1.46 1.48 2x7aA1 LYS 112 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 2x7aA1 LYS 112 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2x7aA1 LYS 112 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2x7aA1 LYS 112 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 2x7aA1 LYS 112 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 2x7aA1 VAL 113 H -0.00 0.56 -0.06 -0.55 8.24 8.19 2x7aA1 VAL 113 HA -0.00 0.02 0.56 -0.75 4.13 3.95 2x7aA1 VAL 113 HB -0.00 0.14 0.16 -0.04 2.12 2.37 2x7aA1 VAL 113 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 2x7aA1 VAL 113 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 2x7aA1 GLU 114 H -0.00 0.56 -0.08 -0.55 8.60 8.52 2x7aA1 GLU 114 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 2x7aA1 GLU 114 HB2 -0.00 0.14 0.20 -0.04 2.09 2.38 2x7aA1 GLU 114 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2x7aA1 GLU 114 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 2x7aA1 GLU 114 HG3 -0.00 0.09 0.13 -0.04 2.34 2.52 2x7aA1 GLU 115 H -0.00 0.49 -0.20 -0.55 8.60 8.34 2x7aA1 GLU 115 HA -0.00 0.00 0.37 -0.75 4.29 3.91 2x7aA1 GLU 115 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.12 2x7aA1 GLU 115 HB3 -0.00 0.21 0.22 -0.04 1.99 2.37 2x7aA1 GLU 115 HG2 -0.00 0.15 0.08 -0.04 2.34 2.52 2x7aA1 GLU 115 HG3 -0.00 -0.08 -0.24 -0.04 2.34 1.97 2x7aA1 LEU 116 H -0.01 0.53 -0.16 -0.55 8.37 8.19 2x7aA1 LEU 116 HA -0.01 -0.01 0.55 -0.75 4.35 4.13 2x7aA1 LEU 116 HB2 -0.01 0.19 0.27 -0.04 1.64 2.05 2x7aA1 LEU 116 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2x7aA1 LEU 116 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 2x7aA1 LEU 116 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2x7aA1 LEU 116 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2x7aA1 GLU 117 H -0.01 0.85 0.04 -0.55 8.60 8.93 2x7aA1 GLU 117 HA -0.02 -0.02 0.50 -0.75 4.29 4.00 2x7aA1 GLU 117 HB2 -0.01 0.15 0.14 -0.04 2.09 2.33 2x7aA1 GLU 117 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.93 2x7aA1 GLU 117 HG2 -0.01 0.13 0.04 -0.04 2.34 2.46 2x7aA1 GLU 117 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2x7aA1 GLY 118 H -0.01 0.45 -0.44 -0.55 8.43 7.88 2x7aA1 GLY 118 HA2 -0.02 0.02 0.54 -0.51 4.01 4.04 2x7aA1 GLY 118 HA3 -0.01 0.09 0.31 -0.51 4.01 3.89 2x7aA1 GLU 119 H -0.01 0.47 0.03 -0.55 8.60 8.54 2x7aA1 GLU 119 HA -0.02 0.04 0.65 -0.75 4.29 4.21 2x7aA1 GLU 119 HB2 -0.01 0.11 0.22 -0.04 2.09 2.36 2x7aA1 GLU 119 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2x7aA1 GLU 119 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2x7aA1 GLU 119 HG3 -0.01 0.26 0.12 -0.04 2.34 2.67 2x7aA1 ILE 120 H -0.03 0.60 -0.10 -0.55 8.25 8.17 2x7aA1 ILE 120 HA -0.04 0.03 0.45 -0.75 4.18 3.87 2x7aA1 ILE 120 HB -0.03 0.10 0.19 -0.04 1.89 2.11 2x7aA1 ILE 120 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.41 2x7aA1 ILE 120 HG13 -0.02 0.15 0.07 -0.04 1.21 1.37 2x7aA1 ILE 120 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2x7aA1 ILE 120 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2x7aA1 THR 121 H -0.06 0.61 -0.10 -0.55 8.28 8.18 2x7aA1 THR 121 HA -0.17 0.01 0.32 -0.75 4.39 3.79 2x7aA1 THR 121 HB -0.06 0.05 0.17 -0.04 4.32 4.44 2x7aA1 THR 121 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.03 2x7aA1 THR 122 H -0.07 0.41 -0.49 -0.55 8.28 7.58 2x7aA1 THR 122 HA -0.04 0.01 0.56 -0.75 4.39 4.16 2x7aA1 THR 122 HB -0.02 0.17 0.30 -0.04 4.32 4.73 2x7aA1 THR 122 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 2x7aA1 LEU 123 H -0.05 0.81 0.06 -0.55 8.37 8.65 2x7aA1 LEU 123 HA -0.02 -0.07 0.50 -0.75 4.35 4.01 2x7aA1 LEU 123 HB2 -0.03 0.22 0.23 -0.04 1.64 2.02 2x7aA1 LEU 123 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.69 2x7aA1 LEU 123 HG -0.01 -0.06 0.10 -0.04 1.64 1.63 2x7aA1 LEU 123 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2x7aA1 LEU 123 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2x7aA1 ASN 124 H -0.15 0.31 -0.87 -0.55 8.53 7.27 2x7aA1 ASN 124 HA -0.04 0.13 0.93 -0.75 4.76 5.03 2x7aA1 ASN 124 HB2 -0.21 0.17 0.08 -0.04 2.88 2.88 2x7aA1 ASN 124 HB3 -0.11 -0.04 0.01 -0.04 2.79 2.60 2x7aA1 ASN 124 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2x7aA1 ASN 124 HD22 -0.07 -0.00 -0.06 -0.04 7.74 7.57 2x7aA1 HIS 125 H -0.09 0.47 0.11 -0.55 8.41 8.35 2x7aA1 HIS 125 HA 0.00 0.12 0.82 -0.75 4.63 4.82 2x7aA1 HIS 125 HB2 -0.00 0.12 0.23 -0.04 3.26 3.57 2x7aA1 HIS 125 HB3 -0.00 -0.04 0.12 -0.04 3.20 3.23 2x7aA1 HIS 125 HD2 0.00 0.02 -0.13 -0.04 6.97 6.81 2x7aA1 HIS 125 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 2x7aA1 LYS 126 H 0.04 0.41 0.13 -0.55 8.42 8.44 2x7aA1 LYS 126 HA 0.04 0.09 0.65 -0.75 4.32 4.35 2x7aA1 LYS 126 HB2 0.01 0.02 0.14 -0.04 1.87 2.01 2x7aA1 LYS 126 HB3 0.01 0.01 -0.02 -0.04 1.79 1.76 2x7aA1 LYS 126 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 2x7aA1 LYS 126 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 2x7aA1 LYS 126 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2x7aA1 LYS 126 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2x7aA1 LYS 126 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2x7aA1 LYS 126 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2x7aA1 LEU 127 H 0.02 0.26 -0.32 -0.55 8.37 7.78 2x7aA1 LEU 127 HA 0.01 0.04 0.47 -0.75 4.35 4.11 2x7aA1 LEU 127 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 2x7aA1 LEU 127 HB3 0.01 0.09 0.07 -0.04 1.64 1.76 2x7aA1 LEU 127 HG 0.01 0.00 -0.19 -0.04 1.64 1.42 2x7aA1 LEU 127 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2x7aA1 LEU 127 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2x7aA1 GLN 128 H 0.05 0.16 -0.63 -0.55 8.47 7.51 2x7aA1 GLN 128 HA 0.03 0.05 0.36 -0.75 4.36 4.05 2x7aA1 GLN 128 HB2 0.10 0.25 0.26 -0.04 2.15 2.72 2x7aA1 GLN 128 HB3 0.10 0.01 0.23 -0.04 2.02 2.32 2x7aA1 GLN 128 HG2 0.02 -0.02 -0.10 -0.04 2.40 2.26 2x7aA1 GLN 128 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.33 2x7aA1 GLN 128 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2x7aA1 GLN 128 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2x7aA1 ASP 129 H 0.04 0.31 -0.42 -0.55 8.40 7.78 2x7aA1 ASP 129 HA 0.01 0.09 0.48 -0.75 4.63 4.45 2x7aA1 ASP 129 HB2 0.02 0.08 0.19 -0.04 2.71 2.96 2x7aA1 ASP 129 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2x7aA1 ALA 130 H 0.02 0.58 0.08 -0.55 8.40 8.53 2x7aA1 ALA 130 HA 0.01 -0.00 0.53 -0.75 4.34 4.12 2x7aA1 ALA 130 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2x7aA1 SER 131 H 0.01 0.43 -0.58 -0.55 8.46 7.78 2x7aA1 SER 131 HA 0.01 0.01 0.44 -0.75 4.49 4.19 2x7aA1 SER 131 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2x7aA1 SER 131 HB3 0.01 0.20 0.09 -0.04 3.93 4.19 2x7aA1 ALA 132 H 0.01 0.45 -0.50 -0.55 8.40 7.81 2x7aA1 ALA 132 HA 0.00 0.12 0.91 -0.75 4.34 4.62 2x7aA1 ALA 132 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 2x7aA1 GLU 133 H 0.00 0.61 0.20 -0.55 8.60 8.87 2x7aA1 GLU 133 HA 0.00 0.01 0.49 -0.75 4.29 4.04 2x7aA1 GLU 133 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2x7aA1 GLU 133 HB3 0.00 0.15 0.21 -0.04 1.99 2.31 2x7aA1 GLU 133 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 2x7aA1 GLU 133 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 2x7aA1 VAL 134 H 0.00 0.31 -0.39 -0.55 8.24 7.61 2x7aA1 VAL 134 HA 0.00 0.08 0.55 -0.75 4.13 4.00 2x7aA1 VAL 134 HB 0.00 0.04 0.00 -0.04 2.12 2.13 2x7aA1 VAL 134 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.79 2x7aA1 VAL 134 HG23 0.00 0.10 0.04 -0.04 0.95 1.05 2x7aA1 GLU 135 H 0.00 0.23 -0.19 -0.55 8.60 8.10 2x7aA1 GLU 135 HA 0.00 0.04 0.29 -0.75 4.29 3.87 2x7aA1 GLU 135 HB2 0.00 0.10 0.18 -0.04 2.09 2.34 2x7aA1 GLU 135 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 2x7aA1 GLU 135 HG2 0.00 0.03 0.08 -0.04 2.34 2.40 2x7aA1 GLU 135 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2x7aA1 ARG 136 H 0.00 0.29 -0.53 -0.55 8.46 7.68 2x7aA1 ARG 136 HA 0.00 0.15 0.94 -0.75 4.34 4.68 2x7aA1 ARG 136 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 2x7aA1 ARG 136 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 2x7aA1 ARG 136 HG2 0.00 0.19 0.12 -0.04 1.67 1.94 2x7aA1 ARG 136 HG3 0.00 -0.04 0.10 -0.04 1.67 1.69 2x7aA1 ARG 136 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.15 2x7aA1 ARG 136 HD3 0.00 -0.01 0.04 -0.04 3.22 3.20 2x7aA1 LEU 137 H 0.00 0.47 0.08 -0.55 8.37 8.38 2x7aA1 LEU 137 HA 0.00 -0.00 0.60 -0.75 4.35 4.20 2x7aA1 LEU 137 HB2 0.00 0.27 0.35 -0.04 1.64 2.21 2x7aA1 LEU 137 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2x7aA1 LEU 137 HG 0.00 -0.04 0.10 -0.04 1.64 1.66 2x7aA1 LEU 137 HD13 0.00 0.04 0.10 -0.04 0.93 1.03 2x7aA1 LEU 137 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2x7aA1 ARG 138 H 0.00 0.43 -0.27 -0.55 8.46 8.07 2x7aA1 ARG 138 HA 0.00 0.07 0.52 -0.75 4.34 4.18 2x7aA1 ARG 138 HB2 0.00 0.10 -0.00 -0.04 1.90 1.96 2x7aA1 ARG 138 HB3 0.00 0.05 -0.02 -0.04 1.80 1.78 2x7aA1 ARG 138 HG2 0.00 -0.00 -0.10 -0.04 1.67 1.53 2x7aA1 ARG 138 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2x7aA1 ARG 138 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 2x7aA1 ARG 138 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 2x7aA1 ARG 139 H 0.00 0.19 -0.40 -0.55 8.46 7.70 2x7aA1 ARG 139 HA 0.00 0.08 0.58 -0.75 4.34 4.25 2x7aA1 GLU 140 H 0.00 0.86 0.15 -0.55 8.60 9.06 2x7aA1 GLU 140 HA 0.00 0.01 0.40 -0.75 4.29 3.95 2x7aA1 GLU 140 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 2x7aA1 GLU 140 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 2x7aA1 GLU 140 HG2 0.00 0.02 -0.13 -0.04 2.34 2.19 2x7aA1 GLU 140 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2x7aA1 ASN 141 H 0.00 0.27 -0.67 -0.55 8.53 7.58 2x7aA1 ASN 141 HA 0.00 0.03 0.39 -0.75 4.76 4.42 2x7aA1 ASN 141 HB2 0.00 0.35 0.19 -0.04 2.88 3.38 2x7aA1 ASN 141 HB3 0.00 0.13 0.05 -0.04 2.79 2.93 2x7aA1 ASN 141 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.95 2x7aA1 ASN 141 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 2x7aA1 GLN 142 H 0.00 0.33 -0.24 -0.55 8.47 8.01 2x7aA1 GLN 142 HA 0.00 0.00 0.33 -0.75 4.36 3.94 2x7aA1 GLN 142 HB2 0.00 0.11 0.24 -0.04 2.15 2.46 2x7aA1 GLN 142 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2x7aA1 GLN 142 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 2x7aA1 GLN 142 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 2x7aA1 GLN 142 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 2x7aA1 GLN 142 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 2x7aA1 VAL 143 H 0.00 0.43 -0.09 -0.55 8.24 8.03 2x7aA1 VAL 143 HA 0.00 0.04 0.53 -0.75 4.13 3.95 2x7aA1 VAL 143 HB 0.00 0.06 0.03 -0.04 2.12 2.17 2x7aA1 VAL 143 HG13 0.00 0.01 -0.03 -0.04 0.97 0.90 2x7aA1 VAL 143 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2x7aA1 LEU 144 H 0.00 0.28 -0.41 -0.55 8.37 7.70 2x7aA1 LEU 144 HA 0.00 0.17 0.39 -0.75 4.35 4.15 2x7aA1 LEU 144 HB2 0.00 0.35 0.22 -0.04 1.64 2.18 2x7aA1 LEU 144 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.56 2x7aA1 LEU 144 HG 0.00 0.02 0.04 -0.04 1.64 1.65 2x7aA1 LEU 144 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2x7aA1 LEU 144 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2x7aA1 SER 145 H 0.00 0.31 -0.22 -0.55 8.46 8.01 2x7aA1 SER 145 HA 0.00 0.01 0.45 -0.75 4.49 4.19 2x7aA1 SER 145 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 2x7aA1 SER 145 HB3 0.00 -0.08 0.02 -0.04 3.93 3.82 2x7aA1 VAL 146 H 0.00 0.36 -0.21 -0.55 8.24 7.84 2x7aA1 VAL 146 HA 0.00 0.08 0.72 -0.75 4.13 4.18 2x7aA1 VAL 146 HB 0.00 -0.06 0.17 -0.04 2.12 2.19 2x7aA1 VAL 146 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 2x7aA1 VAL 146 HG23 0.00 0.06 0.13 -0.04 0.95 1.09 2x7aA1 ARG 147 H 0.00 0.33 -0.75 -0.55 8.46 7.49 2x7aA1 ARG 147 HA 0.00 0.21 0.09 -0.75 4.34 3.88