============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 5 1.000 -26.137 10.410 -33.173 -99.200 -91.000 HIS 36 0.900 9.764 -6.727 -2.138 -99.200 -91.000 PHE 51 1.000 12.795 -19.451 18.014 -99.200 -91.000 PHE 75 1.000 1.416 -0.443 0.506 -99.200 -91.000 PHE 91 1.000 -14.346 12.196 -15.013 -99.200 -91.000 PHE 108 1.000 -3.204 -4.427 -0.322 -99.200 -91.000 TYR 118 0.840 -1.884 -8.799 14.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6zA20 GLY 85 HA2 -0.02 -0.04 0.20 -0.51 4.01 3.64 1i6zA20 GLY 85 HA3 -0.02 -0.07 0.19 -0.51 4.01 3.60 1i6zA20 SER 86 H -0.02 0.10 0.09 -0.55 8.46 8.08 1i6zA20 SER 86 HA -0.02 0.19 0.84 -0.75 4.49 4.75 1i6zA20 SER 86 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1i6zA20 SER 86 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 1i6zA20 PRO 87 HA -0.07 -0.00 0.45 -0.51 4.44 4.31 1i6zA20 PRO 87 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 1i6zA20 PRO 87 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1i6zA20 PRO 87 HG2 0.01 0.02 0.15 -0.04 2.03 2.16 1i6zA20 PRO 87 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1i6zA20 PRO 87 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 1i6zA20 PRO 87 HD3 -0.01 0.20 0.22 -0.04 3.65 4.01 1i6zA20 GLU 88 H -0.05 -0.01 0.23 -0.55 8.60 8.22 1i6zA20 GLU 88 HA 0.04 0.17 0.89 -0.75 4.29 4.64 1i6zA20 GLU 88 HB2 -0.01 0.07 -0.06 -0.04 2.09 2.04 1i6zA20 GLU 88 HB3 0.02 0.07 0.07 -0.04 1.99 2.10 1i6zA20 GLU 88 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 1i6zA20 GLU 88 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1i6zA20 PHE 89 H -0.04 -0.02 0.19 -0.55 8.34 7.92 1i6zA20 PHE 89 HA -0.00 0.04 0.35 -0.75 4.62 4.24 1i6zA20 PHE 89 HB2 -0.00 0.01 -0.51 -0.04 3.15 2.61 1i6zA20 PHE 89 HB3 -0.00 -0.00 0.07 -0.04 3.06 3.08 1i6zA20 PHE 89 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.23 1i6zA20 PHE 89 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 1i6zA20 PHE 89 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1i6zA20 MET 90 H 0.36 0.12 0.03 -0.55 8.47 8.44 1i6zA20 MET 90 HA 0.07 0.18 0.72 -0.75 4.52 4.74 1i6zA20 MET 90 HB2 0.11 -0.06 0.10 -0.04 2.15 2.26 1i6zA20 MET 90 HB3 0.05 0.04 0.03 -0.04 2.03 2.11 1i6zA20 MET 90 HG2 0.07 0.29 -0.08 -0.04 2.63 2.86 1i6zA20 MET 90 HG3 0.09 -0.10 -0.30 -0.04 2.56 2.21 1i6zA20 MET 90 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1i6zA20 LEU 91 H 0.01 0.18 -0.01 -0.55 8.37 8.01 1i6zA20 LEU 91 HA -0.07 0.10 0.65 -0.75 4.35 4.28 1i6zA20 LEU 91 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 1i6zA20 LEU 91 HB3 -0.03 0.09 -0.14 -0.04 1.64 1.52 1i6zA20 LEU 91 HG -0.08 -0.07 0.12 -0.04 1.64 1.57 1i6zA20 LEU 91 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1i6zA20 LEU 91 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 1i6zA20 ILE 92 H -0.04 0.08 0.13 -0.55 8.25 7.87 1i6zA20 ILE 92 HA -0.01 0.05 0.43 -0.75 4.18 3.89 1i6zA20 ILE 92 HB -0.02 0.01 0.06 -0.04 1.89 1.90 1i6zA20 ILE 92 HG12 -0.03 -0.03 0.12 -0.04 1.49 1.51 1i6zA20 ILE 92 HG13 -0.02 0.03 0.05 -0.04 1.21 1.22 1i6zA20 ILE 92 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.87 1i6zA20 ILE 92 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.82 1i6zA20 GLY 93 H -0.01 0.06 0.18 -0.55 8.43 8.12 1i6zA20 GLY 93 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 1i6zA20 GLY 93 HA3 -0.01 0.21 0.83 -0.51 4.01 4.53 1i6zA20 GLU 94 H -0.00 -0.02 0.09 -0.55 8.60 8.12 1i6zA20 GLU 94 HA 0.00 0.02 0.40 -0.75 4.29 3.95 1i6zA20 GLU 94 HB2 -0.00 0.15 0.21 -0.04 2.09 2.40 1i6zA20 GLU 94 HB3 -0.00 0.00 0.06 -0.04 1.99 2.01 1i6zA20 GLU 94 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1i6zA20 GLU 94 HG3 -0.00 -0.12 -0.24 -0.04 2.34 1.94 1i6zA20 LYS 95 H -0.01 0.58 0.42 -0.55 8.42 8.86 1i6zA20 LYS 95 HA -0.00 0.23 0.77 -0.75 4.32 4.56 1i6zA20 LYS 95 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.79 1i6zA20 LYS 95 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.75 1i6zA20 LYS 95 HG2 -0.00 -0.03 -0.66 -0.04 1.46 0.73 1i6zA20 LYS 95 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1i6zA20 LYS 95 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1i6zA20 LYS 95 HD3 -0.00 0.04 0.05 -0.04 1.68 1.72 1i6zA20 LYS 95 HE2 0.00 0.08 -0.01 -0.04 2.99 3.02 1i6zA20 LYS 95 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1i6zA20 SER 96 H -0.02 0.19 0.05 -0.55 8.46 8.14 1i6zA20 SER 96 HA -0.02 0.19 0.65 -0.75 4.49 4.56 1i6zA20 SER 96 HB2 -0.02 -0.00 0.19 -0.04 3.95 4.07 1i6zA20 SER 96 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 1i6zA20 ASN 97 H -0.03 0.46 -0.58 -0.55 8.53 7.84 1i6zA20 ASN 97 HA -0.08 0.12 0.81 -0.75 4.76 4.85 1i6zA20 ASN 97 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.74 1i6zA20 ASN 97 HB3 -0.04 -0.03 0.17 -0.04 2.79 2.86 1i6zA20 ASN 97 HD21 -0.06 -0.05 -0.64 -0.04 7.03 6.24 1i6zA20 ASN 97 HD22 -0.09 -0.03 -0.04 -0.04 7.74 7.54 1i6zA20 PRO 98 HA -0.00 0.22 0.58 -0.51 4.44 4.73 1i6zA20 PRO 98 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 1i6zA20 PRO 98 HB3 -0.00 0.16 0.14 -0.04 2.02 2.27 1i6zA20 PRO 98 HG2 0.00 -0.10 0.17 -0.04 2.03 2.06 1i6zA20 PRO 98 HG3 -0.01 0.17 0.09 -0.04 2.03 2.25 1i6zA20 PRO 98 HD2 -0.04 0.09 -0.00 -0.04 3.68 3.68 1i6zA20 PRO 98 HD3 -0.03 0.14 -0.19 -0.04 3.65 3.54 1i6zA20 GLU 99 H 0.02 0.24 0.15 -0.55 8.60 8.46 1i6zA20 GLU 99 HA 0.05 0.13 0.47 -0.75 4.29 4.19 1i6zA20 GLU 99 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 1i6zA20 GLU 99 HB3 0.12 0.01 0.06 -0.04 1.99 2.14 1i6zA20 GLU 99 HG2 0.11 -0.04 -0.03 -0.04 2.34 2.34 1i6zA20 GLU 99 HG3 0.05 0.03 0.08 -0.04 2.34 2.47 1i6zA20 GLU 100 H 0.01 0.11 -0.28 -0.55 8.60 7.88 1i6zA20 GLU 100 HA 0.24 0.08 0.36 -0.75 4.29 4.21 1i6zA20 GLU 100 HB2 -0.19 -0.00 0.07 -0.04 2.09 1.93 1i6zA20 GLU 100 HB3 -0.17 0.07 -0.09 -0.04 1.99 1.76 1i6zA20 GLU 100 HG2 -0.98 -0.07 0.08 -0.04 2.34 1.32 1i6zA20 GLU 100 HG3 -1.38 0.02 0.06 -0.04 2.34 0.99 1i6zA20 GLU 101 H -0.00 0.19 -0.62 -0.55 8.60 7.63 1i6zA20 GLU 101 HA 0.01 0.03 0.43 -0.75 4.29 4.00 1i6zA20 GLU 101 HB2 -0.00 0.36 0.22 -0.04 2.09 2.63 1i6zA20 GLU 101 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1i6zA20 GLU 101 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 1i6zA20 GLU 101 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.30 1i6zA20 VAL 102 H 0.04 0.30 -0.22 -0.55 8.24 7.81 1i6zA20 VAL 102 HA 0.03 0.05 0.43 -0.75 4.13 3.89 1i6zA20 VAL 102 HB 0.05 0.10 0.22 -0.04 2.12 2.44 1i6zA20 VAL 102 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 1i6zA20 VAL 102 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1i6zA20 GLU 103 H 0.09 0.57 -0.07 -0.55 8.60 8.64 1i6zA20 GLU 103 HA 0.04 0.07 0.50 -0.75 4.29 4.15 1i6zA20 GLU 103 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 1i6zA20 GLU 103 HB3 0.08 0.00 0.10 -0.04 1.99 2.13 1i6zA20 GLU 103 HG2 0.31 -0.00 0.11 -0.04 2.34 2.72 1i6zA20 GLU 103 HG3 0.18 0.13 -0.00 -0.04 2.34 2.61 1i6zA20 LEU 104 H 0.07 0.30 -0.39 -0.55 8.37 7.81 1i6zA20 LEU 104 HA 0.06 0.05 0.52 -0.75 4.35 4.22 1i6zA20 LEU 104 HB2 0.06 -0.11 0.09 -0.04 1.64 1.63 1i6zA20 LEU 104 HB3 0.04 0.15 0.29 -0.04 1.64 2.09 1i6zA20 LEU 104 HG 0.02 0.07 -0.45 -0.04 1.64 1.24 1i6zA20 LEU 104 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1i6zA20 LEU 104 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1i6zA20 LYS 105 H 0.03 0.68 -0.11 -0.55 8.42 8.47 1i6zA20 LYS 105 HA 0.02 0.02 0.50 -0.75 4.32 4.11 1i6zA20 LYS 105 HB2 0.02 0.13 0.22 -0.04 1.87 2.20 1i6zA20 LYS 105 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 1i6zA20 LYS 105 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1i6zA20 LYS 105 HG3 0.01 0.08 -0.00 -0.04 1.46 1.51 1i6zA20 LYS 105 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1i6zA20 LYS 105 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1i6zA20 LYS 105 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1i6zA20 LYS 105 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1i6zA20 LYS 106 H 0.02 0.42 -0.16 -0.55 8.42 8.15 1i6zA20 LYS 106 HA 0.01 0.05 0.46 -0.75 4.32 4.09 1i6zA20 LYS 106 HB2 0.01 -0.01 0.05 -0.04 1.87 1.89 1i6zA20 LYS 106 HB3 0.02 0.05 0.14 -0.04 1.79 1.96 1i6zA20 LYS 106 HG2 0.03 0.10 0.17 -0.04 1.46 1.72 1i6zA20 LYS 106 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 1i6zA20 LYS 106 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 1i6zA20 LYS 106 HD3 0.02 -0.02 0.14 -0.04 1.68 1.78 1i6zA20 LYS 106 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1i6zA20 LYS 106 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 1i6zA20 LEU 107 H 0.03 0.39 -0.17 -0.55 8.37 8.08 1i6zA20 LEU 107 HA 0.02 0.05 0.43 -0.75 4.35 4.10 1i6zA20 LEU 107 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1i6zA20 LEU 107 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 1i6zA20 LEU 107 HG 0.04 0.03 0.21 -0.04 1.64 1.87 1i6zA20 LEU 107 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 1i6zA20 LEU 107 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 1i6zA20 LYS 108 H 0.02 0.40 -0.37 -0.55 8.42 7.92 1i6zA20 LYS 108 HA 0.02 0.02 0.40 -0.75 4.32 4.00 1i6zA20 LYS 108 HB2 0.02 0.35 0.27 -0.04 1.87 2.46 1i6zA20 LYS 108 HB3 0.02 0.08 0.12 -0.04 1.79 1.96 1i6zA20 LYS 108 HG2 0.02 -0.06 0.00 -0.04 1.46 1.38 1i6zA20 LYS 108 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1i6zA20 LYS 108 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1i6zA20 LYS 108 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1i6zA20 LYS 108 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1i6zA20 LYS 108 HE3 0.02 0.05 -0.13 -0.04 2.99 2.89 1i6zA20 ASP 109 H 0.01 0.53 -0.17 -0.55 8.40 8.23 1i6zA20 ASP 109 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 1i6zA20 ASP 109 HB2 0.01 0.13 0.20 -0.04 2.71 3.01 1i6zA20 ASP 109 HB3 0.01 0.11 0.08 -0.04 2.70 2.85 1i6zA20 LEU 110 H 0.02 0.41 -0.43 -0.55 8.37 7.82 1i6zA20 LEU 110 HA 0.02 0.01 0.44 -0.75 4.35 4.06 1i6zA20 LEU 110 HB2 0.03 0.26 0.20 -0.04 1.64 2.09 1i6zA20 LEU 110 HB3 0.04 -0.04 0.05 -0.04 1.64 1.64 1i6zA20 LEU 110 HG 0.02 0.01 0.08 -0.04 1.64 1.71 1i6zA20 LEU 110 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1i6zA20 LEU 110 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1i6zA20 GLU 111 H 0.03 0.49 -0.08 -0.55 8.60 8.49 1i6zA20 GLU 111 HA 0.04 0.05 0.45 -0.75 4.29 4.07 1i6zA20 GLU 111 HB2 0.04 0.06 0.18 -0.04 2.09 2.33 1i6zA20 GLU 111 HB3 0.03 0.09 0.14 -0.04 1.99 2.21 1i6zA20 GLU 111 HG2 0.06 -0.03 0.10 -0.04 2.34 2.43 1i6zA20 GLU 111 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1i6zA20 VAL 112 H 0.01 0.52 -0.18 -0.55 8.24 8.04 1i6zA20 VAL 112 HA -0.01 0.03 0.45 -0.75 4.13 3.84 1i6zA20 VAL 112 HB -0.00 0.16 0.19 -0.04 2.12 2.43 1i6zA20 VAL 112 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1i6zA20 VAL 112 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1i6zA20 SER 113 H -0.00 0.79 0.01 -0.55 8.46 8.71 1i6zA20 SER 113 HA -0.03 0.00 0.44 -0.75 4.49 4.15 1i6zA20 SER 113 HB2 -0.00 0.16 0.25 -0.04 3.95 4.32 1i6zA20 SER 113 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.86 1i6zA20 ALA 114 H 0.01 0.45 -0.46 -0.55 8.40 7.85 1i6zA20 ALA 114 HA 0.07 -0.00 0.47 -0.75 4.34 4.12 1i6zA20 ALA 114 HB3 0.11 0.00 0.14 -0.04 1.41 1.62 1i6zA20 GLU 115 H -0.05 0.62 -0.05 -0.55 8.60 8.57 1i6zA20 GLU 115 HA -0.29 -0.02 0.43 -0.75 4.29 3.67 1i6zA20 GLU 115 HB2 -0.06 -0.06 0.12 -0.04 2.09 2.05 1i6zA20 GLU 115 HB3 -0.04 0.15 0.33 -0.04 1.99 2.38 1i6zA20 GLU 115 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 1i6zA20 GLU 115 HG3 -0.03 0.03 -0.45 -0.04 2.34 1.85 1i6zA20 LYS 116 H -0.05 0.63 -0.31 -0.55 8.42 8.14 1i6zA20 LYS 116 HA -0.02 0.01 0.46 -0.75 4.32 4.01 1i6zA20 LYS 116 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 1i6zA20 LYS 116 HB3 -0.05 0.13 0.14 -0.04 1.79 1.96 1i6zA20 LYS 116 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 1i6zA20 LYS 116 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.40 1i6zA20 LYS 116 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1i6zA20 LYS 116 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.59 1i6zA20 LYS 116 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1i6zA20 LYS 116 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1i6zA20 ILE 117 H -0.08 0.54 -0.08 -0.55 8.25 8.08 1i6zA20 ILE 117 HA -0.04 0.00 0.46 -0.75 4.18 3.85 1i6zA20 ILE 117 HB -0.62 0.07 0.11 -0.04 1.89 1.42 1i6zA20 ILE 117 HG12 -0.15 -0.06 0.14 -0.04 1.49 1.38 1i6zA20 ILE 117 HG13 -0.18 0.14 0.29 -0.04 1.21 1.42 1i6zA20 ILE 117 HG23 -0.41 -0.01 0.08 -0.04 0.93 0.54 1i6zA20 ILE 117 HD13 -0.33 -0.03 -0.05 -0.04 0.88 0.43 1i6zA20 ALA 118 H -0.02 0.74 -0.09 -0.55 8.40 8.48 1i6zA20 ALA 118 HA 0.19 0.01 0.44 -0.75 4.34 4.22 1i6zA20 ALA 118 HB3 -0.27 0.05 0.10 -0.04 1.41 1.25 1i6zA20 ASN 119 H -0.02 0.57 -0.26 -0.55 8.53 8.27 1i6zA20 ASN 119 HA 0.04 -0.01 0.49 -0.75 4.76 4.53 1i6zA20 ASN 119 HB2 0.00 0.19 0.29 -0.04 2.88 3.33 1i6zA20 ASN 119 HB3 0.03 -0.06 0.01 -0.04 2.79 2.72 1i6zA20 ASN 119 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1i6zA20 ASN 119 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 1i6zA20 HIS 120 H 0.09 0.72 -0.13 -0.55 8.41 8.55 1i6zA20 HIS 120 HA -0.01 -0.02 0.45 -0.75 4.63 4.29 1i6zA20 HIS 120 HB2 -0.04 0.05 0.14 -0.04 3.26 3.37 1i6zA20 HIS 120 HB3 -0.05 0.18 0.22 -0.04 3.20 3.51 1i6zA20 HIS 120 HD2 -0.05 0.01 0.01 -0.04 6.97 6.89 1i6zA20 HIS 120 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1i6zA20 LEU 121 H 0.03 0.51 -0.26 -0.55 8.37 8.10 1i6zA20 LEU 121 HA -0.15 0.01 0.45 -0.75 4.35 3.90 1i6zA20 LEU 121 HB2 0.05 0.15 0.22 -0.04 1.64 2.02 1i6zA20 LEU 121 HB3 0.06 0.04 0.09 -0.04 1.64 1.79 1i6zA20 LEU 121 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 1i6zA20 LEU 121 HD13 0.12 0.01 0.05 -0.04 0.93 1.06 1i6zA20 LEU 121 HD23 0.00 -0.03 0.01 -0.04 0.89 0.84 1i6zA20 GLN 122 H 0.04 0.46 -0.10 -0.55 8.47 8.33 1i6zA20 GLN 122 HA 0.02 0.01 0.41 -0.75 4.36 4.04 1i6zA20 GLN 122 HB2 0.05 0.17 0.17 -0.04 2.15 2.49 1i6zA20 GLN 122 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1i6zA20 GLN 122 HG2 0.08 0.18 0.13 -0.04 2.40 2.75 1i6zA20 GLN 122 HG3 0.06 -0.02 0.05 -0.04 2.39 2.44 1i6zA20 GLN 122 HE21 0.08 0.05 -0.00 -0.04 6.97 7.05 1i6zA20 GLN 122 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 1i6zA20 GLU 123 H 0.04 0.41 -0.39 -0.55 8.60 8.11 1i6zA20 GLU 123 HA 0.04 0.03 0.52 -0.75 4.29 4.13 1i6zA20 GLU 123 HB2 0.12 0.16 0.23 -0.04 2.09 2.55 1i6zA20 GLU 123 HB3 0.13 -0.01 0.01 -0.04 1.99 2.08 1i6zA20 GLU 123 HG2 0.04 -0.03 0.06 -0.04 2.34 2.36 1i6zA20 GLU 123 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1i6zA20 LEU 124 H -0.03 0.87 0.10 -0.55 8.37 8.76 1i6zA20 LEU 124 HA -0.00 0.01 0.50 -0.75 4.35 4.10 1i6zA20 LEU 124 HB2 -0.16 -0.05 0.11 -0.04 1.64 1.50 1i6zA20 LEU 124 HB3 -0.34 0.27 0.22 -0.04 1.64 1.75 1i6zA20 LEU 124 HG -0.09 0.06 -0.26 -0.04 1.64 1.31 1i6zA20 LEU 124 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1i6zA20 LEU 124 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.59 1i6zA20 ASN 125 H -0.03 0.93 -0.02 -0.55 8.53 8.87 1i6zA20 ASN 125 HA -0.01 0.02 0.51 -0.75 4.76 4.53 1i6zA20 ASN 125 HB2 0.01 -0.05 0.03 -0.04 2.88 2.82 1i6zA20 ASN 125 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 1i6zA20 ASN 125 HD21 0.01 -0.05 -0.17 -0.04 7.03 6.78 1i6zA20 ASN 125 HD22 0.02 -0.11 -0.28 -0.04 7.74 7.34 1i6zA20 LYS 126 H 0.01 0.43 -0.33 -0.55 8.42 7.97 1i6zA20 LYS 126 HA 0.01 0.01 0.42 -0.75 4.32 4.02 1i6zA20 LYS 126 HB2 0.02 0.37 0.27 -0.04 1.87 2.49 1i6zA20 LYS 126 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 1i6zA20 LYS 126 HG2 0.01 -0.03 0.00 -0.04 1.46 1.41 1i6zA20 LYS 126 HG3 0.01 -0.06 0.08 -0.04 1.46 1.46 1i6zA20 LYS 126 HD2 0.02 0.11 0.06 -0.04 1.69 1.84 1i6zA20 LYS 126 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1i6zA20 LYS 126 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1i6zA20 LYS 126 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1i6zA20 GLU 127 H 0.01 0.46 -0.19 -0.55 8.60 8.34 1i6zA20 GLU 127 HA 0.02 0.04 0.45 -0.75 4.29 4.04 1i6zA20 GLU 127 HB2 0.02 0.16 0.19 -0.04 2.09 2.42 1i6zA20 GLU 127 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1i6zA20 GLU 127 HG2 0.02 -0.01 0.07 -0.04 2.34 2.37 1i6zA20 GLU 127 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1i6zA20 LEU 128 H 0.01 0.46 -0.29 -0.55 8.37 8.00 1i6zA20 LEU 128 HA 0.01 0.01 0.45 -0.75 4.35 4.07 1i6zA20 LEU 128 HB2 0.00 0.11 0.27 -0.04 1.64 1.98 1i6zA20 LEU 128 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1i6zA20 LEU 128 HG -0.00 0.07 0.05 -0.04 1.64 1.72 1i6zA20 LEU 128 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1i6zA20 LEU 128 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1i6zA20 SER 129 H 0.02 0.74 -0.10 -0.55 8.46 8.57 1i6zA20 SER 129 HA 0.03 -0.01 0.35 -0.75 4.49 4.11 1i6zA20 SER 129 HB2 0.02 0.21 0.18 -0.04 3.95 4.31 1i6zA20 SER 129 HB3 0.02 -0.06 0.02 -0.04 3.93 3.88 1i6zA20 GLY 130 H 0.02 0.31 -0.62 -0.55 8.43 7.59 1i6zA20 GLY 130 HA2 0.02 0.03 0.45 -0.51 4.01 4.00 1i6zA20 GLY 130 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 1i6zA20 ILE 131 H 0.02 0.43 -0.06 -0.55 8.25 8.09 1i6zA20 ILE 131 HA 0.02 0.01 0.46 -0.75 4.18 3.92 1i6zA20 ILE 131 HB 0.02 0.11 0.16 -0.04 1.89 2.13 1i6zA20 ILE 131 HG12 0.01 0.34 0.15 -0.04 1.49 1.96 1i6zA20 ILE 131 HG13 0.01 -0.07 0.03 -0.04 1.21 1.14 1i6zA20 ILE 131 HG23 0.01 -0.02 -0.00 -0.04 0.93 0.88 1i6zA20 ILE 131 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.80 1i6zA20 GLN 132 H 0.03 0.75 -0.19 -0.55 8.47 8.51 1i6zA20 GLN 132 HA 0.05 -0.03 0.29 -0.75 4.36 3.91 1i6zA20 GLN 132 HB2 0.05 0.16 0.14 -0.04 2.15 2.46 1i6zA20 GLN 132 HB3 0.09 -0.07 -0.03 -0.04 2.02 1.97 1i6zA20 GLN 132 HG2 0.03 -0.05 -0.07 -0.04 2.40 2.27 1i6zA20 GLN 132 HG3 0.03 -0.05 -0.37 -0.04 2.39 1.96 1i6zA20 GLN 132 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 1i6zA20 GLN 132 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.64 1i6zA20 GLN 133 H 0.05 0.33 -0.66 -0.55 8.47 7.64 1i6zA20 GLN 133 HA 0.07 -0.04 0.32 -0.75 4.36 3.95 1i6zA20 GLN 133 HB2 0.04 0.20 0.14 -0.04 2.15 2.48 1i6zA20 GLN 133 HB3 0.03 -0.13 0.05 -0.04 2.02 1.94 1i6zA20 GLN 133 HG2 0.03 -0.08 0.08 -0.04 2.40 2.38 1i6zA20 GLN 133 HG3 0.03 0.15 0.28 -0.04 2.39 2.81 1i6zA20 GLN 133 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1i6zA20 GLN 133 HE22 0.01 -0.05 0.02 -0.04 7.69 7.62 1i6zA20 GLY 134 H 0.06 0.40 -0.42 -0.55 8.43 7.93 1i6zA20 GLY 134 HA2 0.07 -0.00 0.43 -0.51 4.01 4.00 1i6zA20 GLY 134 HA3 0.05 -0.01 0.33 -0.51 4.01 3.86 1i6zA20 PHE 135 H 0.22 0.38 0.33 -0.55 8.34 8.71 1i6zA20 PHE 135 HA 0.00 0.01 0.50 -0.75 4.62 4.38 1i6zA20 PHE 135 HB2 0.00 0.15 0.19 -0.04 3.15 3.45 1i6zA20 PHE 135 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 1i6zA20 PHE 135 HD2 0.00 0.11 -0.09 -0.04 7.28 7.26 1i6zA20 PHE 135 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1i6zA20 PHE 135 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1i6zA20 LEU 136 H -0.21 0.15 0.23 -0.55 8.37 8.00 1i6zA20 LEU 136 HA -0.01 0.18 0.65 -0.75 4.35 4.42 1i6zA20 LEU 136 HB2 -0.08 0.14 0.15 -0.04 1.64 1.81 1i6zA20 LEU 136 HB3 -0.09 -0.20 0.15 -0.04 1.64 1.46 1i6zA20 LEU 136 HG -0.02 0.05 0.05 -0.04 1.64 1.68 1i6zA20 LEU 136 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1i6zA20 LEU 136 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1i6zA20 ALA 137 H -0.25 0.14 0.23 -0.55 8.40 7.98 1i6zA20 ALA 137 HA -0.08 0.20 0.35 -0.75 4.34 4.06 1i6zA20 ALA 137 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.33 1i6zA20 LYS 138 H -0.04 0.28 0.17 -0.55 8.42 8.28 1i6zA20 LYS 138 HA -0.09 0.12 0.43 -0.75 4.32 4.02 1i6zA20 LYS 138 HB2 0.00 0.07 0.15 -0.04 1.87 2.06 1i6zA20 LYS 138 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.83 1i6zA20 LYS 138 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.48 1i6zA20 LYS 138 HG3 0.01 0.10 0.02 -0.04 1.46 1.55 1i6zA20 LYS 138 HD2 -0.00 0.08 -0.02 -0.04 1.69 1.70 1i6zA20 LYS 138 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.45 1i6zA20 LYS 138 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.86 1i6zA20 LYS 138 HE3 -0.01 0.08 -0.03 -0.04 2.99 2.99 1i6zA20 GLU 139 H -0.05 0.05 -0.27 -0.55 8.60 7.79 1i6zA20 GLU 139 HA -0.03 0.16 0.45 -0.75 4.29 4.12 1i6zA20 GLU 139 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 1i6zA20 GLU 139 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 1i6zA20 GLU 139 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1i6zA20 GLU 139 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1i6zA20 LEU 140 H -0.08 0.06 -0.13 -0.55 8.37 7.66 1i6zA20 LEU 140 HA -0.05 0.14 0.57 -0.75 4.35 4.25 1i6zA20 LEU 140 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 1i6zA20 LEU 140 HB3 -0.11 0.01 0.07 -0.04 1.64 1.57 1i6zA20 LEU 140 HG -0.04 0.06 0.03 -0.04 1.64 1.65 1i6zA20 LEU 140 HD13 -0.04 0.00 0.07 -0.04 0.93 0.92 1i6zA20 LEU 140 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1i6zA20 GLN 141 H -0.18 0.71 0.04 -0.55 8.47 8.50 1i6zA20 GLN 141 HA -0.16 0.09 0.48 -0.75 4.36 4.01 1i6zA20 GLN 141 HB2 -0.32 0.13 0.13 -0.04 2.15 2.05 1i6zA20 GLN 141 HB3 -0.17 0.06 -0.02 -0.04 2.02 1.85 1i6zA20 GLN 141 HG2 -0.84 -0.13 0.07 -0.04 2.40 1.46 1i6zA20 GLN 141 HG3 -1.10 0.03 -0.02 -0.04 2.39 1.26 1i6zA20 GLN 141 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1i6zA20 GLN 141 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1i6zA20 ALA 142 H -0.08 0.44 -0.14 -0.55 8.40 8.08 1i6zA20 ALA 142 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1i6zA20 ALA 142 HB3 -0.02 0.09 0.10 -0.04 1.41 1.53 1i6zA20 GLU 143 H -0.05 0.19 -0.50 -0.55 8.60 7.70 1i6zA20 GLU 143 HA -0.02 0.04 0.47 -0.75 4.29 4.03 1i6zA20 GLU 143 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.13 1i6zA20 GLU 143 HB3 -0.04 0.10 0.34 -0.04 1.99 2.36 1i6zA20 GLU 143 HG2 -0.03 0.07 -0.15 -0.04 2.34 2.19 1i6zA20 GLU 143 HG3 -0.02 -0.05 -0.12 -0.04 2.34 2.11 1i6zA20 ALA 144 H -0.04 0.86 0.03 -0.55 8.40 8.70 1i6zA20 ALA 144 HA -0.02 0.02 0.49 -0.75 4.34 4.08 1i6zA20 ALA 144 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1i6zA20 LEU 145 H -0.03 0.80 0.03 -0.55 8.37 8.62 1i6zA20 LEU 145 HA 0.00 0.01 0.40 -0.75 4.35 4.00 1i6zA20 LEU 145 HB2 -0.00 0.09 0.14 -0.04 1.64 1.82 1i6zA20 LEU 145 HB3 -0.00 0.03 0.09 -0.04 1.64 1.72 1i6zA20 LEU 145 HG 0.02 -0.10 0.00 -0.04 1.64 1.52 1i6zA20 LEU 145 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1i6zA20 LEU 145 HD23 0.02 -0.02 -0.28 -0.04 0.89 0.56 1i6zA20 CYS 146 H -0.01 0.47 -0.35 -0.55 8.50 8.07 1i6zA20 CYS 146 HA 0.00 0.01 0.42 -0.75 4.58 4.26 1i6zA20 CYS 146 HB2 -0.01 0.15 0.19 -0.04 2.97 3.27 1i6zA20 CYS 146 HB3 -0.01 0.12 0.18 -0.04 2.97 3.22 1i6zA20 LYS 147 H -0.01 0.46 -0.22 -0.55 8.42 8.11 1i6zA20 LYS 147 HA -0.00 0.00 0.47 -0.75 4.32 4.04 1i6zA20 LYS 147 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.89 1i6zA20 LYS 147 HB3 -0.01 0.20 0.22 -0.04 1.79 2.16 1i6zA20 LYS 147 HG2 -0.00 0.09 -0.27 -0.04 1.46 1.23 1i6zA20 LYS 147 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.28 1i6zA20 LYS 147 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1i6zA20 LYS 147 HD3 -0.01 0.08 0.17 -0.04 1.68 1.88 1i6zA20 LYS 147 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1i6zA20 LYS 147 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1i6zA20 LEU 148 H -0.00 0.50 -0.24 -0.55 8.37 8.08 1i6zA20 LEU 148 HA -0.00 0.00 0.45 -0.75 4.35 4.05 1i6zA20 LEU 148 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 1i6zA20 LEU 148 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 1i6zA20 LEU 148 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 1i6zA20 LEU 148 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 1i6zA20 LEU 148 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 1i6zA20 ASP 149 H 0.01 0.67 -0.18 -0.55 8.40 8.35 1i6zA20 ASP 149 HA 0.02 -0.00 0.48 -0.75 4.63 4.37 1i6zA20 ASP 149 HB2 0.01 0.20 0.22 -0.04 2.71 3.10 1i6zA20 ASP 149 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 1i6zA20 ARG 150 H 0.01 0.74 -0.00 -0.55 8.46 8.66 1i6zA20 ARG 150 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1i6zA20 ARG 150 HB2 0.01 -0.06 0.10 -0.04 1.90 1.90 1i6zA20 ARG 150 HB3 0.00 0.09 0.15 -0.04 1.80 2.00 1i6zA20 ARG 150 HG2 0.00 -0.05 0.13 -0.04 1.67 1.71 1i6zA20 ARG 150 HG3 0.00 0.18 0.11 -0.04 1.67 1.92 1i6zA20 ARG 150 HD2 0.00 -0.07 -0.14 -0.04 3.22 2.98 1i6zA20 ARG 150 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1i6zA20 LYS 151 H 0.00 0.51 -0.35 -0.55 8.42 8.02 1i6zA20 LYS 151 HA -0.00 -0.00 0.47 -0.75 4.32 4.03 1i6zA20 LYS 151 HB2 -0.00 0.16 0.18 -0.04 1.87 2.16 1i6zA20 LYS 151 HB3 -0.01 0.12 0.10 -0.04 1.79 1.96 1i6zA20 LYS 151 HG2 -0.01 -0.07 0.12 -0.04 1.46 1.46 1i6zA20 LYS 151 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1i6zA20 LYS 151 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 1i6zA20 LYS 151 HD3 -0.04 0.01 -0.18 -0.04 1.68 1.44 1i6zA20 LYS 151 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1i6zA20 LYS 151 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 1i6zA20 VAL 152 H 0.01 0.43 -0.38 -0.55 8.24 7.75 1i6zA20 VAL 152 HA 0.00 -0.02 0.43 -0.75 4.13 3.80 1i6zA20 VAL 152 HB 0.03 0.21 0.19 -0.04 2.12 2.51 1i6zA20 VAL 152 HG13 0.05 -0.04 0.03 -0.04 0.97 0.96 1i6zA20 VAL 152 HG23 0.02 -0.03 0.12 -0.04 0.95 1.02 1i6zA20 LYS 153 H 0.02 0.37 -0.40 -0.55 8.42 7.84 1i6zA20 LYS 153 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 1i6zA20 LYS 153 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 1i6zA20 LYS 153 HB3 0.02 0.04 0.21 -0.04 1.79 2.02 1i6zA20 LYS 153 HG2 0.01 -0.05 0.12 -0.04 1.46 1.51 1i6zA20 LYS 153 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 1i6zA20 LYS 153 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1i6zA20 LYS 153 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 1i6zA20 LYS 153 HE2 0.01 0.04 -0.64 -0.04 2.99 2.36 1i6zA20 LYS 153 HE3 0.02 -0.06 -0.11 -0.04 2.99 2.79 1i6zA20 ALA 154 H 0.01 0.42 -0.25 -0.55 8.40 8.03 1i6zA20 ALA 154 HA 0.00 0.00 0.43 -0.75 4.34 4.03 1i6zA20 ALA 154 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1i6zA20 THR 155 H -0.00 0.43 -0.21 -0.55 8.28 7.95 1i6zA20 THR 155 HA -0.08 -0.00 0.44 -0.75 4.39 3.99 1i6zA20 THR 155 HB 0.03 0.21 0.17 -0.04 4.32 4.69 1i6zA20 THR 155 HG23 -0.07 -0.03 0.03 -0.04 1.22 1.11 1i6zA20 ILE 156 H 0.05 0.43 -0.27 -0.55 8.25 7.92 1i6zA20 ILE 156 HA 0.27 0.03 0.48 -0.75 4.18 4.21 1i6zA20 ILE 156 HB 0.07 0.20 0.18 -0.04 1.89 2.30 1i6zA20 ILE 156 HG12 0.13 -0.03 0.00 -0.04 1.49 1.55 1i6zA20 ILE 156 HG13 0.09 0.32 0.07 -0.04 1.21 1.65 1i6zA20 ILE 156 HG23 0.10 -0.02 0.01 -0.04 0.93 0.98 1i6zA20 ILE 156 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1i6zA20 GLU 157 H 0.03 0.51 -0.18 -0.55 8.60 8.42 1i6zA20 GLU 157 HA 0.04 -0.01 0.41 -0.75 4.29 3.98 1i6zA20 GLU 157 HB2 0.00 0.31 0.24 -0.04 2.09 2.61 1i6zA20 GLU 157 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1i6zA20 GLU 157 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 1i6zA20 GLU 157 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1i6zA20 GLN 158 H -0.05 0.45 -0.24 -0.55 8.47 8.09 1i6zA20 GLN 158 HA -0.05 0.00 0.43 -0.75 4.36 3.99 1i6zA20 GLN 158 HB2 -0.37 0.07 0.08 -0.04 2.15 1.89 1i6zA20 GLN 158 HB3 -0.15 -0.05 0.11 -0.04 2.02 1.89 1i6zA20 GLN 158 HG2 -0.07 0.04 0.15 -0.04 2.40 2.48 1i6zA20 GLN 158 HG3 -0.16 0.08 0.27 -0.04 2.39 2.55 1i6zA20 GLN 158 HE21 -0.09 -0.00 0.05 -0.04 6.97 6.89 1i6zA20 GLN 158 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1i6zA20 PHE 159 H -0.03 0.42 -0.23 -0.55 8.34 7.94 1i6zA20 PHE 159 HA 0.01 0.01 0.50 -0.75 4.62 4.39 1i6zA20 PHE 159 HB2 0.03 0.18 0.29 -0.04 3.15 3.61 1i6zA20 PHE 159 HB3 0.04 -0.04 0.10 -0.04 3.06 3.12 1i6zA20 PHE 159 HD2 0.03 -0.01 0.03 -0.04 7.28 7.29 1i6zA20 PHE 159 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.27 1i6zA20 PHE 159 HZ -0.19 -0.02 0.00 -0.04 7.32 7.07 1i6zA20 MET 160 H 0.13 0.58 -0.08 -0.55 8.47 8.55 1i6zA20 MET 160 HA 0.09 0.01 0.49 -0.75 4.52 4.35 1i6zA20 MET 160 HB2 0.06 0.07 0.24 -0.04 2.15 2.48 1i6zA20 MET 160 HB3 0.05 -0.05 0.01 -0.04 2.03 2.00 1i6zA20 MET 160 HG2 0.09 0.04 -0.01 -0.04 2.63 2.71 1i6zA20 MET 160 HG3 0.06 -0.03 -0.06 -0.04 2.56 2.48 1i6zA20 MET 160 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06 1i6zA20 LYS 161 H 0.04 0.79 -0.04 -0.55 8.42 8.66 1i6zA20 LYS 161 HA 0.02 0.02 0.44 -0.75 4.32 4.05 1i6zA20 LYS 161 HB2 0.01 0.14 0.21 -0.04 1.87 2.19 1i6zA20 LYS 161 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 1i6zA20 LYS 161 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 1i6zA20 LYS 161 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1i6zA20 LYS 161 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1i6zA20 LYS 161 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1i6zA20 LYS 161 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1i6zA20 LYS 161 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1i6zA20 ILE 162 H 0.06 0.48 -0.19 -0.55 8.25 8.04 1i6zA20 ILE 162 HA 0.03 0.02 0.49 -0.75 4.18 3.97 1i6zA20 ILE 162 HB 0.13 0.12 0.16 -0.04 1.89 2.26 1i6zA20 ILE 162 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 1i6zA20 ILE 162 HG13 0.02 0.28 0.16 -0.04 1.21 1.63 1i6zA20 ILE 162 HG23 0.06 -0.02 -0.01 -0.04 0.93 0.93 1i6zA20 ILE 162 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1i6zA20 LEU 163 H 0.08 0.51 -0.18 -0.55 8.37 8.23 1i6zA20 LEU 163 HA 0.05 0.01 0.42 -0.75 4.35 4.07 1i6zA20 LEU 163 HB2 0.08 0.28 0.24 -0.04 1.64 2.20 1i6zA20 LEU 163 HB3 0.05 0.03 0.08 -0.04 1.64 1.76 1i6zA20 LEU 163 HG 0.04 -0.03 0.03 -0.04 1.64 1.64 1i6zA20 LEU 163 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1i6zA20 LEU 163 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1i6zA20 GLU 164 H 0.04 0.59 -0.14 -0.55 8.60 8.54 1i6zA20 GLU 164 HA 0.02 0.03 0.40 -0.75 4.29 3.99 1i6zA20 GLU 164 HB2 0.02 0.13 0.16 -0.04 2.09 2.37 1i6zA20 GLU 164 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1i6zA20 GLU 164 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 1i6zA20 GLU 164 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1i6zA20 GLU 165 H 0.02 0.35 -0.36 -0.55 8.60 8.08 1i6zA20 GLU 165 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1i6zA20 GLU 165 HB2 0.02 0.12 0.25 -0.04 2.09 2.44 1i6zA20 GLU 165 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1i6zA20 GLU 165 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1i6zA20 GLU 165 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1i6zA20 ILE 166 H 0.03 0.69 -0.01 -0.55 8.25 8.40 1i6zA20 ILE 166 HA 0.02 -0.01 0.49 -0.75 4.18 3.92 1i6zA20 ILE 166 HB 0.03 0.10 0.14 -0.04 1.89 2.12 1i6zA20 ILE 166 HG12 0.03 -0.09 0.05 -0.04 1.49 1.43 1i6zA20 ILE 166 HG13 0.03 0.14 0.14 -0.04 1.21 1.48 1i6zA20 ILE 166 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.88 1i6zA20 ILE 166 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1i6zA20 ASP 167 H 0.02 0.60 -0.23 -0.55 8.40 8.24 1i6zA20 ASP 167 HA 0.01 -0.03 0.35 -0.75 4.63 4.20 1i6zA20 ASP 167 HB2 0.02 0.07 0.25 -0.04 2.71 3.00 1i6zA20 ASP 167 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1i6zA20 THR 168 H 0.01 0.24 -0.81 -0.55 8.28 7.16 1i6zA20 THR 168 HA -0.00 0.08 0.70 -0.75 4.39 4.42 1i6zA20 THR 168 HB -0.00 -0.10 -0.01 -0.04 4.32 4.17 1i6zA20 THR 168 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1i6zA20 MET 169 H 0.00 0.30 -0.12 -0.55 8.47 8.11 1i6zA20 MET 169 HA -0.01 -0.11 0.41 -0.75 4.52 4.06 1i6zA20 MET 169 HB2 0.00 0.32 0.26 -0.04 2.15 2.69 1i6zA20 MET 169 HB3 -0.01 -0.01 0.01 -0.04 2.03 1.99 1i6zA20 MET 169 HG2 0.00 0.06 0.10 -0.04 2.63 2.75 1i6zA20 MET 169 HG3 0.01 -0.07 0.08 -0.04 2.56 2.54 1i6zA20 MET 169 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.06 1i6zA20 VAL 170 H -0.03 0.00 0.20 -0.55 8.24 7.87 1i6zA20 VAL 170 HA -0.03 0.27 0.86 -0.75 4.13 4.47 1i6zA20 VAL 170 HB -0.06 -0.09 0.07 -0.04 2.12 2.00 1i6zA20 VAL 170 HG13 -0.03 0.05 0.01 -0.04 0.97 0.96 1i6zA20 VAL 170 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 1i6zA20 LEU 171 H -0.08 0.26 0.12 -0.55 8.37 8.12 1i6zA20 LEU 171 HA -0.23 0.08 0.58 -0.75 4.35 4.03 1i6zA20 LEU 171 HB2 -0.07 0.04 -0.29 -0.04 1.64 1.29 1i6zA20 LEU 171 HB3 -0.10 -0.01 -0.16 -0.04 1.64 1.32 1i6zA20 LEU 171 HG -0.20 -0.06 0.06 -0.04 1.64 1.40 1i6zA20 LEU 171 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.73 1i6zA20 LEU 171 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.75 1i6zA20 PRO 172 HA -0.14 0.12 0.41 -0.51 4.44 4.32 1i6zA20 PRO 172 HB2 -0.14 -0.04 0.10 -0.04 2.28 2.16 1i6zA20 PRO 172 HB3 -0.20 0.07 0.09 -0.04 2.02 1.93 1i6zA20 PRO 172 HG2 -1.65 -0.14 0.01 -0.04 2.03 0.21 1i6zA20 PRO 172 HG3 -1.29 0.06 0.03 -0.04 2.03 0.78 1i6zA20 PRO 172 HD2 -0.78 0.12 0.14 -0.04 3.68 3.11 1i6zA20 PRO 172 HD3 -0.47 0.16 0.07 -0.04 3.65 3.37 1i6zA20 GLU 173 H -0.13 0.04 -0.09 -0.55 8.60 7.87 1i6zA20 GLU 173 HA 0.01 0.19 0.43 -0.75 4.29 4.16 1i6zA20 GLU 173 HB2 0.02 -0.02 -0.34 -0.04 2.09 1.72 1i6zA20 GLU 173 HB3 0.06 -0.07 0.08 -0.04 1.99 2.01 1i6zA20 GLU 173 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1i6zA20 GLU 173 HG3 0.01 0.00 0.14 -0.04 2.34 2.46 1i6zA20 GLN 174 H 0.17 0.19 0.08 -0.55 8.47 8.37 1i6zA20 GLN 174 HA 0.11 0.12 0.46 -0.75 4.36 4.31 1i6zA20 GLN 174 HB2 0.08 0.06 0.16 -0.04 2.15 2.41 1i6zA20 GLN 174 HB3 0.12 0.00 0.24 -0.04 2.02 2.35 1i6zA20 GLN 174 HG2 -0.02 -0.03 0.18 -0.04 2.40 2.50 1i6zA20 GLN 174 HG3 0.03 -0.02 0.07 -0.04 2.39 2.43 1i6zA20 GLN 174 HE21 -0.02 -0.03 0.08 -0.04 6.97 6.97 1i6zA20 GLN 174 HE22 0.00 0.05 0.05 -0.04 7.69 7.76 1i6zA20 PHE 175 H 0.26 0.90 0.10 -0.55 8.34 9.05 1i6zA20 PHE 175 HA 0.01 0.18 0.89 -0.75 4.62 4.94 1i6zA20 PHE 175 HB2 0.00 0.13 0.00 -0.04 3.15 3.25 1i6zA20 PHE 175 HB3 0.01 -0.16 0.15 -0.04 3.06 3.02 1i6zA20 PHE 175 HD2 0.00 -0.14 -0.52 -0.04 7.28 6.58 1i6zA20 PHE 175 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 1i6zA20 PHE 175 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1i6zA20 LYS 176 H 0.03 0.25 -0.06 -0.55 8.42 8.08 1i6zA20 LYS 176 HA 0.05 0.14 0.44 -0.75 4.32 4.21 1i6zA20 LYS 176 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1i6zA20 LYS 176 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1i6zA20 LYS 176 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 1i6zA20 LYS 176 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1i6zA20 LYS 176 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1i6zA20 LYS 176 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1i6zA20 LYS 176 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1i6zA20 LYS 176 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1i6zA20 ASP 177 H -0.01 0.11 -0.04 -0.55 8.40 7.91 1i6zA20 ASP 177 HA 0.02 0.16 0.45 -0.75 4.63 4.50 1i6zA20 ASP 177 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1i6zA20 ASP 177 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 1i6zA20 SER 178 H 0.05 0.00 -0.21 -0.55 8.46 7.75 1i6zA20 SER 178 HA 0.08 0.13 0.43 -0.75 4.49 4.37 1i6zA20 SER 178 HB2 0.38 0.07 -0.01 -0.04 3.95 4.35 1i6zA20 SER 178 HB3 0.22 0.09 0.04 -0.04 3.93 4.24 1i6zA20 ARG 179 H 0.14 0.64 -0.11 -0.55 8.46 8.58 1i6zA20 ARG 179 HA 0.06 0.07 0.47 -0.75 4.34 4.18 1i6zA20 ARG 179 HB2 0.10 0.03 0.15 -0.04 1.90 2.15 1i6zA20 ARG 179 HB3 0.06 -0.00 0.13 -0.04 1.80 1.95 1i6zA20 ARG 179 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 1i6zA20 ARG 179 HG3 0.02 0.00 0.02 -0.04 1.67 1.68 1i6zA20 ARG 179 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 1i6zA20 ARG 179 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 1i6zA20 LEU 180 H 0.05 0.54 -0.10 -0.55 8.37 8.32 1i6zA20 LEU 180 HA 0.03 0.01 0.41 -0.75 4.35 4.04 1i6zA20 LEU 180 HB2 0.03 0.21 0.25 -0.04 1.64 2.09 1i6zA20 LEU 180 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 1i6zA20 LEU 180 HG 0.02 -0.04 0.07 -0.04 1.64 1.65 1i6zA20 LEU 180 HD13 0.03 -0.07 0.10 -0.04 0.93 0.95 1i6zA20 LEU 180 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1i6zA20 LYS 181 H 0.04 0.29 -0.57 -0.55 8.42 7.63 1i6zA20 LYS 181 HA 0.03 0.01 0.44 -0.75 4.32 4.05 1i6zA20 LYS 181 HB2 0.04 0.13 0.30 -0.04 1.87 2.30 1i6zA20 LYS 181 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.75 1i6zA20 LYS 181 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1i6zA20 LYS 181 HG3 0.03 -0.04 0.00 -0.04 1.46 1.41 1i6zA20 LYS 181 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1i6zA20 LYS 181 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1i6zA20 LYS 181 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1i6zA20 LYS 181 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1i6zA20 ARG 182 H 0.04 0.62 -0.02 -0.55 8.46 8.55 1i6zA20 ARG 182 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1i6zA20 ARG 182 HB2 0.04 0.15 0.19 -0.04 1.90 2.23 1i6zA20 ARG 182 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1i6zA20 ARG 182 HG2 0.03 -0.07 0.08 -0.04 1.67 1.66 1i6zA20 ARG 182 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1i6zA20 ARG 182 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.07 1i6zA20 ARG 182 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 1i6zA20 LYS 183 H 0.03 0.84 0.00 -0.55 8.42 8.73 1i6zA20 LYS 183 HA 0.02 0.06 0.43 -0.75 4.32 4.08 1i6zA20 LYS 183 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1i6zA20 LYS 183 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 1i6zA20 LYS 183 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1i6zA20 LYS 183 HG3 0.02 0.17 0.07 -0.04 1.46 1.68 1i6zA20 LYS 183 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1i6zA20 LYS 183 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1i6zA20 LYS 183 HE2 0.02 -0.04 -0.13 -0.04 2.99 2.80 1i6zA20 LYS 183 HE3 0.03 0.09 -0.54 -0.04 2.99 2.52 1i6zA20 ASN 184 H 0.02 0.58 -0.15 -0.55 8.53 8.43 1i6zA20 ASN 184 HA 0.01 -0.02 0.44 -0.75 4.76 4.44 1i6zA20 ASN 184 HB2 0.02 0.13 0.20 -0.04 2.88 3.19 1i6zA20 ASN 184 HB3 0.02 0.09 0.12 -0.04 2.79 2.98 1i6zA20 ASN 184 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1i6zA20 ASN 184 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1i6zA20 LEU 185 H 0.03 0.43 -0.42 -0.55 8.37 7.86 1i6zA20 LEU 185 HA 0.05 -0.03 0.41 -0.75 4.35 4.02 1i6zA20 LEU 185 HB2 0.03 0.22 0.32 -0.04 1.64 2.18 1i6zA20 LEU 185 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1i6zA20 LEU 185 HG 0.04 -0.10 0.08 -0.04 1.64 1.62 1i6zA20 LEU 185 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 1i6zA20 LEU 185 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.71 1i6zA20 VAL 186 H 0.02 0.45 -0.36 -0.55 8.24 7.80 1i6zA20 VAL 186 HA 0.03 0.04 0.46 -0.75 4.13 3.90 1i6zA20 VAL 186 HB 0.01 0.12 0.20 -0.04 2.12 2.41 1i6zA20 VAL 186 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 1i6zA20 VAL 186 HG23 0.02 -0.01 0.05 -0.04 0.95 0.96 1i6zA20 LYS 187 H 0.01 0.52 -0.02 -0.55 8.42 8.38 1i6zA20 LYS 187 HA -0.01 0.02 0.51 -0.75 4.32 4.08 1i6zA20 LYS 187 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 1i6zA20 LYS 187 HB3 -0.01 0.04 0.14 -0.04 1.79 1.93 1i6zA20 LYS 187 HG2 0.00 0.03 0.24 -0.04 1.46 1.69 1i6zA20 LYS 187 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 1i6zA20 LYS 187 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1i6zA20 LYS 187 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1i6zA20 LYS 187 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1i6zA20 LYS 187 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.77 1i6zA20 LYS 188 H 0.02 0.63 -0.19 -0.55 8.42 8.33 1i6zA20 LYS 188 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 1i6zA20 LYS 188 HB2 0.11 0.15 0.12 -0.04 1.87 2.21 1i6zA20 LYS 188 HB3 0.26 -0.06 0.07 -0.04 1.79 2.02 1i6zA20 LYS 188 HG2 0.08 -0.06 0.02 -0.04 1.46 1.46 1i6zA20 LYS 188 HG3 0.03 0.04 0.10 -0.04 1.46 1.58 1i6zA20 LYS 188 HD2 0.04 -0.03 -0.64 -0.04 1.69 1.02 1i6zA20 LYS 188 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 1i6zA20 LYS 188 HE2 0.08 -0.02 -0.02 -0.04 2.99 3.00 1i6zA20 LYS 188 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 1i6zA20 VAL 189 H 0.04 0.34 -0.53 -0.55 8.24 7.54 1i6zA20 VAL 189 HA -0.02 -0.02 0.48 -0.75 4.13 3.81 1i6zA20 VAL 189 HB 0.03 0.23 0.31 -0.04 2.12 2.64 1i6zA20 VAL 189 HG13 0.06 -0.04 -0.04 -0.04 0.97 0.91 1i6zA20 VAL 189 HG23 0.07 -0.05 0.03 -0.04 0.95 0.96 1i6zA20 GLN 190 H -0.01 0.55 -0.01 -0.55 8.47 8.44 1i6zA20 GLN 190 HA -0.03 0.03 0.47 -0.75 4.36 4.07 1i6zA20 GLN 190 HB2 -0.03 0.06 0.21 -0.04 2.15 2.35 1i6zA20 GLN 190 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.95 1i6zA20 GLN 190 HG2 -0.00 0.17 -0.18 -0.04 2.40 2.35 1i6zA20 GLN 190 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 1i6zA20 GLN 190 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 1i6zA20 GLN 190 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1i6zA20 VAL 191 H -0.08 0.78 -0.02 -0.55 8.24 8.37 1i6zA20 VAL 191 HA -0.11 0.03 0.50 -0.75 4.13 3.79 1i6zA20 VAL 191 HB -0.28 0.07 0.13 -0.04 2.12 2.00 1i6zA20 VAL 191 HG13 -0.22 -0.02 -0.04 -0.04 0.97 0.65 1i6zA20 VAL 191 HG23 -0.10 -0.02 0.04 -0.04 0.95 0.82 1i6zA20 PHE 192 H -0.14 0.70 -0.03 -0.55 8.34 8.32 1i6zA20 PHE 192 HA -0.22 0.01 0.46 -0.75 4.62 4.11 1i6zA20 PHE 192 HB2 -0.47 0.28 0.23 -0.04 3.15 3.15 1i6zA20 PHE 192 HB3 -1.12 -0.04 -0.01 -0.04 3.06 1.85 1i6zA20 PHE 192 HD2 -0.09 0.04 0.04 -0.04 7.28 7.23 1i6zA20 PHE 192 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 1i6zA20 PHE 192 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1i6zA20 LEU 193 H -0.28 0.52 -0.24 -0.55 8.37 7.81 1i6zA20 LEU 193 HA -0.09 0.04 0.52 -0.75 4.35 4.06 1i6zA20 LEU 193 HB2 -0.10 0.16 0.18 -0.04 1.64 1.84 1i6zA20 LEU 193 HB3 -0.04 0.04 0.17 -0.04 1.64 1.77 1i6zA20 LEU 193 HG 0.26 -0.00 0.10 -0.04 1.64 1.96 1i6zA20 LEU 193 HD13 0.11 0.02 -0.28 -0.04 0.93 0.75 1i6zA20 LEU 193 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.72 1i6zA20 ALA 194 H -0.07 0.52 -0.11 -0.55 8.40 8.19 1i6zA20 ALA 194 HA 0.01 0.02 0.50 -0.75 4.34 4.12 1i6zA20 ALA 194 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 1i6zA20 GLU 195 H -0.07 0.79 -0.11 -0.55 8.60 8.67 1i6zA20 GLU 195 HA -0.02 -0.03 0.43 -0.75 4.29 3.91 1i6zA20 GLU 195 HB2 -0.13 0.09 0.15 -0.04 2.09 2.16 1i6zA20 GLU 195 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 1i6zA20 GLU 195 HG2 -0.03 -0.10 0.01 -0.04 2.34 2.18 1i6zA20 GLU 195 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.21 1i6zA20 CYS 196 H 0.04 0.38 -0.53 -0.55 8.50 7.84 1i6zA20 CYS 196 HA 0.10 0.01 0.42 -0.75 4.58 4.35 1i6zA20 CYS 196 HB2 0.28 0.13 0.16 -0.04 2.97 3.49 1i6zA20 CYS 196 HB3 0.18 0.23 0.18 -0.04 2.97 3.52 1i6zA20 ASP 197 H 0.06 0.38 -0.20 -0.55 8.40 8.10 1i6zA20 ASP 197 HA 0.06 0.03 0.48 -0.75 4.63 4.44 1i6zA20 ASP 197 HB2 0.05 0.08 0.18 -0.04 2.71 2.98 1i6zA20 ASP 197 HB3 0.04 0.08 0.10 -0.04 2.70 2.89 1i6zA20 THR 198 H 0.05 0.71 -0.09 -0.55 8.28 8.40 1i6zA20 THR 198 HA 0.12 0.00 0.44 -0.75 4.39 4.21 1i6zA20 THR 198 HB 0.03 0.10 0.16 -0.04 4.32 4.57 1i6zA20 THR 198 HG23 0.18 -0.02 -0.00 -0.04 1.22 1.34 1i6zA20 VAL 199 H 0.05 0.78 -0.14 -0.55 8.24 8.38 1i6zA20 VAL 199 HA 0.05 -0.01 0.43 -0.75 4.13 3.84 1i6zA20 VAL 199 HB 0.05 0.15 0.18 -0.04 2.12 2.46 1i6zA20 VAL 199 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.90 1i6zA20 VAL 199 HG23 0.00 -0.03 0.03 -0.04 0.95 0.91 1i6zA20 GLU 200 H 0.07 0.51 -0.23 -0.55 8.60 8.40 1i6zA20 GLU 200 HA 0.05 0.02 0.49 -0.75 4.29 4.09 1i6zA20 GLU 200 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 1i6zA20 GLU 200 HB3 0.05 0.09 0.23 -0.04 1.99 2.31 1i6zA20 GLU 200 HG2 0.03 -0.05 -0.23 -0.04 2.34 2.05 1i6zA20 GLU 200 HG3 0.03 -0.06 0.13 -0.04 2.34 2.39 1i6zA20 GLN 201 H 0.08 0.90 -0.02 -0.55 8.47 8.88 1i6zA20 GLN 201 HA 0.02 -0.00 0.46 -0.75 4.36 4.08 1i6zA20 GLN 201 HB2 0.07 0.08 0.20 -0.04 2.15 2.46 1i6zA20 GLN 201 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1i6zA20 GLN 201 HG2 0.02 -0.06 0.04 -0.04 2.40 2.35 1i6zA20 GLN 201 HG3 0.04 0.16 0.02 -0.04 2.39 2.57 1i6zA20 GLN 201 HE21 0.03 0.00 -0.05 -0.04 6.97 6.90 1i6zA20 GLN 201 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1i6zA20 TYR 202 H 0.21 0.73 -0.21 -0.55 8.29 8.47 1i6zA20 TYR 202 HA 0.01 -0.00 0.47 -0.75 4.56 4.28 1i6zA20 TYR 202 HB2 0.01 0.25 0.23 -0.04 3.06 3.51 1i6zA20 TYR 202 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.91 1i6zA20 TYR 202 HD2 0.00 0.06 -0.00 -0.04 7.15 7.17 1i6zA20 TYR 202 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1i6zA20 ILE 203 H 0.13 0.71 -0.05 -0.55 8.25 8.50 1i6zA20 ILE 203 HA 0.08 0.01 0.44 -0.75 4.18 3.96 1i6zA20 ILE 203 HB 0.05 0.09 0.16 -0.04 1.89 2.15 1i6zA20 ILE 203 HG12 0.05 -0.07 0.04 -0.04 1.49 1.47 1i6zA20 ILE 203 HG13 0.09 0.07 0.16 -0.04 1.21 1.48 1i6zA20 ILE 203 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1i6zA20 ILE 203 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1i6zA20 CYS 204 H 0.04 0.56 -0.23 -0.55 8.50 8.33 1i6zA20 CYS 204 HA 0.02 0.03 0.48 -0.75 4.58 4.35 1i6zA20 CYS 204 HB2 0.01 -0.05 0.09 -0.04 2.97 2.98 1i6zA20 CYS 204 HB3 0.02 0.22 0.23 -0.04 2.97 3.39 1i6zA20 GLN 205 H -0.01 0.84 -0.01 -0.55 8.47 8.74 1i6zA20 GLN 205 HA -0.03 0.02 0.50 -0.75 4.36 4.10 1i6zA20 GLN 205 HB2 -0.08 -0.07 0.09 -0.04 2.15 2.04 1i6zA20 GLN 205 HB3 -0.07 0.10 0.18 -0.04 2.02 2.18 1i6zA20 GLN 205 HG2 -0.19 0.10 0.25 -0.04 2.40 2.51 1i6zA20 GLN 205 HG3 -0.16 -0.01 -0.23 -0.04 2.39 1.95 1i6zA20 GLN 205 HE21 -0.77 -0.01 -0.13 -0.04 6.97 6.02 1i6zA20 GLN 205 HE22 -0.52 -0.04 -0.06 -0.04 7.69 7.03 1i6zA20 GLU 206 H -0.01 0.69 -0.16 -0.55 8.60 8.58 1i6zA20 GLU 206 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1i6zA20 GLU 206 HB2 0.06 -0.08 0.06 -0.04 2.09 2.08 1i6zA20 GLU 206 HB3 0.07 0.09 0.15 -0.04 1.99 2.26 1i6zA20 GLU 206 HG2 0.09 -0.09 0.00 -0.04 2.34 2.30 1i6zA20 GLU 206 HG3 0.05 0.09 0.21 -0.04 2.34 2.65 1i6zA20 THR 207 H 0.02 0.41 -0.31 -0.55 8.28 7.86 1i6zA20 THR 207 HA 0.04 0.02 0.44 -0.75 4.39 4.14 1i6zA20 THR 207 HB 0.02 0.18 0.17 -0.04 4.32 4.65 1i6zA20 THR 207 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.04 1i6zA20 GLU 208 H 0.00 0.34 -0.34 -0.55 8.60 8.06 1i6zA20 GLU 208 HA -0.00 -0.00 0.42 -0.75 4.29 3.95 1i6zA20 GLU 208 HB2 -0.01 0.12 0.18 -0.04 2.09 2.34 1i6zA20 GLU 208 HB3 -0.02 0.11 0.22 -0.04 1.99 2.26 1i6zA20 GLU 208 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 1i6zA20 GLU 208 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 1i6zA20 ARG 209 H -0.01 0.71 -0.13 -0.55 8.46 8.48 1i6zA20 ARG 209 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1i6zA20 ARG 209 HB2 -0.01 0.13 0.18 -0.04 1.90 2.16 1i6zA20 ARG 209 HB3 -0.00 -0.07 -0.03 -0.04 1.80 1.66 1i6zA20 ARG 209 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.59 1i6zA20 ARG 209 HG3 -0.04 0.11 0.02 -0.04 1.67 1.73 1i6zA20 ARG 209 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1i6zA20 ARG 209 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1i6zA20 LEU 210 H 0.02 0.36 -0.44 -0.55 8.37 7.76 1i6zA20 LEU 210 HA 0.02 -0.04 0.39 -0.75 4.35 3.97 1i6zA20 LEU 210 HB2 0.04 0.12 0.20 -0.04 1.64 1.96 1i6zA20 LEU 210 HB3 0.04 0.07 0.04 -0.04 1.64 1.76 1i6zA20 LEU 210 HG 0.06 -0.07 0.10 -0.04 1.64 1.69 1i6zA20 LEU 210 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1i6zA20 LEU 210 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 1i6zA20 GLN 211 H 0.01 0.43 -0.72 -0.55 8.47 7.65 1i6zA20 GLN 211 HA 0.01 -0.03 0.58 -0.75 4.36 4.17 1i6zA20 GLN 211 HB2 0.00 0.14 0.26 -0.04 2.15 2.51 1i6zA20 GLN 211 HB3 0.00 -0.15 0.19 -0.04 2.02 2.02 1i6zA20 GLN 211 HG2 0.01 0.28 0.23 -0.04 2.40 2.87 1i6zA20 GLN 211 HG3 -0.00 -0.13 0.08 -0.04 2.39 2.31 1i6zA20 GLN 211 HE21 0.02 0.66 0.05 -0.04 6.97 7.65 1i6zA20 GLN 211 HE22 0.01 -0.17 -0.02 -0.04 7.69 7.47 1i6zA20 SER 212 H 0.01 0.30 -0.69 -0.55 8.46 7.53 1i6zA20 SER 212 HA 0.01 0.01 0.29 -0.75 4.49 4.04 1i6zA20 SER 212 HB2 0.01 -0.01 -0.38 -0.04 3.95 3.52 1i6zA20 SER 212 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 1i6zA20 THR 213 H 0.00 0.12 0.04 -0.55 8.28 7.89 1i6zA20 THR 213 HA -0.00 0.19 0.91 -0.75 4.39 4.73 1i6zA20 THR 213 HB -0.00 0.05 0.10 -0.04 4.32 4.42 1i6zA20 THR 213 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 1i6zA20 ASN 214 H -0.00 0.27 0.04 -0.55 8.53 8.29 1i6zA20 ASN 214 HA -0.00 0.06 0.36 -0.75 4.76 4.43 1i6zA20 ASN 214 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.87 1i6zA20 ASN 214 HB3 -0.00 0.04 0.09 -0.04 2.79 2.88 1i6zA20 ASN 214 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 1i6zA20 ASN 214 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1i6zA20 LEU 215 H -0.00 0.01 -0.27 -0.55 8.37 7.56 1i6zA20 LEU 215 HA -0.00 0.01 0.39 -0.75 4.35 3.99 1i6zA20 LEU 215 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1i6zA20 LEU 215 HB3 -0.00 0.01 0.07 -0.04 1.64 1.67 1i6zA20 LEU 215 HG -0.00 -0.02 -0.12 -0.04 1.64 1.45 1i6zA20 LEU 215 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1i6zA20 LEU 215 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1i6zA20 ALA 216 H -0.00 0.23 0.28 -0.55 8.40 8.36 1i6zA20 ALA 216 HA -0.00 -0.01 0.70 -0.75 4.34 4.27 1i6zA20 ALA 216 HB3 -0.00 0.06 -0.02 -0.04 1.41 1.40 1i6zA20 LEU 217 H -0.00 -0.06 0.13 -0.55 8.37 7.89 1i6zA20 LEU 217 HA -0.00 0.23 0.83 -0.75 4.35 4.65 1i6zA20 LEU 217 HB2 -0.00 -0.04 -0.17 -0.04 1.64 1.39 1i6zA20 LEU 217 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 1i6zA20 LEU 217 HG -0.00 0.07 0.12 -0.04 1.64 1.78 1i6zA20 LEU 217 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 1i6zA20 LEU 217 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.79 1i6zA20 ALA 218 H -0.00 0.02 0.15 -0.55 8.40 8.02 1i6zA20 ALA 218 HA -0.00 0.12 0.49 -0.75 4.34 4.19 1i6zA20 ALA 218 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1i6zA20 GLU 219 H -0.00 -0.10 0.08 -0.55 8.60 8.03 1i6zA20 GLU 219 HA -0.00 0.08 0.22 -0.75 4.29 3.84 1i6zA20 GLU 219 HB2 -0.00 -0.03 -0.42 -0.04 2.09 1.60 1i6zA20 GLU 219 HB3 -0.00 0.10 0.17 -0.04 1.99 2.22 1i6zA20 GLU 219 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.34 1i6zA20 GLU 219 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29