============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 8 0.840 26.867 20.455 -18.175 -99.200 -91.000 TYR 22 0.840 23.869 5.551 -29.661 -99.200 -91.000 TYR 25 0.840 25.264 -3.812 -37.403 -99.200 -91.000 TYR 31 0.840 28.201 -17.182 -36.558 -99.200 -91.000 PHE 37 1.000 18.130 -16.549 -35.570 -99.200 -91.000 PHE 44 1.000 16.513 -6.446 -31.383 -99.200 -91.000 HIS 45 0.900 6.830 -7.633 -27.263 -99.200 -91.000 TYR 47 0.840 15.149 -2.682 -21.769 -99.200 -91.000 TYR 54 0.840 9.921 -6.409 -38.578 -99.200 -91.000 PHE 69 1.000 16.695 -6.966 -36.304 -99.200 -91.000 TYR 78 0.840 24.826 6.265 -23.796 -99.200 -91.000 PHE 93 1.000 22.396 -1.107 -30.428 -99.200 -91.000 TYR 101 0.840 25.233 23.443 -30.553 -99.200 -91.000 PHE 106 1.000 23.737 30.745 -24.022 -99.200 -91.000 PHE 110 1.000 33.698 32.773 -26.220 -99.200 -91.000 HIS 117 0.900 34.846 13.695 -40.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zc3D1 PRO 73 HA 0.06 -0.15 0.18 -0.51 4.44 4.02 2zc3D1 PRO 73 HB2 0.14 0.03 -0.20 -0.04 2.28 2.21 2zc3D1 PRO 73 HB3 0.09 -0.03 0.00 -0.04 2.02 2.05 2zc3D1 PRO 73 HG2 0.22 -0.01 -0.07 -0.04 2.03 2.13 2zc3D1 PRO 73 HG3 0.12 -0.01 -0.00 -0.04 2.03 2.10 2zc3D1 PRO 73 HD2 0.05 -0.01 -0.02 -0.04 3.68 3.65 2zc3D1 PRO 73 HD3 0.03 0.02 -0.01 -0.04 3.65 3.65 2zc3D1 ALA 74 H 0.05 0.05 0.00 -0.55 8.40 7.95 2zc3D1 ALA 74 HA 0.04 0.04 0.62 -0.75 4.34 4.28 2zc3D1 ALA 74 HB3 0.02 0.06 -0.06 -0.04 1.41 1.39 2zc3D1 LYS 75 H 0.00 0.08 0.17 -0.55 8.42 8.12 2zc3D1 LYS 75 HA -0.01 -0.00 0.51 -0.75 4.32 4.07 2zc3D1 LYS 75 HB2 -0.12 -0.02 0.07 -0.04 1.87 1.76 2zc3D1 LYS 75 HB3 -0.14 0.04 0.00 -0.04 1.79 1.65 2zc3D1 LYS 75 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.31 2zc3D1 LYS 75 HG3 -0.19 0.06 0.06 -0.04 1.46 1.35 2zc3D1 LYS 75 HD2 -0.38 0.01 0.02 -0.04 1.69 1.29 2zc3D1 LYS 75 HD3 -1.20 -0.03 0.01 -0.04 1.68 0.42 2zc3D1 LYS 75 HE2 -0.76 0.02 0.01 -0.04 2.99 2.22 2zc3D1 LYS 75 HE3 -0.30 0.01 0.00 -0.04 2.99 2.66 2zc3D1 ARG 76 H -0.06 -0.03 0.17 -0.55 8.46 7.99 2zc3D1 ARG 76 HA -0.04 0.39 0.75 -0.75 4.34 4.69 2zc3D1 ARG 76 HB2 -0.04 -0.06 0.09 -0.04 1.90 1.84 2zc3D1 ARG 76 HB3 -0.08 -0.16 0.11 -0.04 1.80 1.63 2zc3D1 ARG 76 HG2 -0.07 0.20 -0.12 -0.04 1.67 1.64 2zc3D1 ARG 76 HG3 -0.04 0.12 -0.11 -0.04 1.67 1.60 2zc3D1 ARG 76 HD2 -0.03 -0.01 -0.16 -0.04 3.22 2.98 2zc3D1 ARG 76 HD3 -0.06 -0.10 -0.13 -0.04 3.22 2.89 2zc3D1 GLY 77 H -0.04 0.69 0.30 -0.55 8.43 8.84 2zc3D1 GLY 77 HA2 -0.05 -0.05 0.46 -0.51 4.01 3.86 2zc3D1 GLY 77 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 2zc3D1 THR 78 H -0.09 0.07 0.20 -0.55 8.28 7.91 2zc3D1 THR 78 HA -0.25 0.32 0.91 -0.75 4.39 4.62 2zc3D1 THR 78 HB -0.60 -0.04 0.06 -0.04 4.32 3.70 2zc3D1 THR 78 HG23 -0.85 -0.00 -0.26 -0.04 1.22 0.07 2zc3D1 ILE 79 H -0.23 0.61 0.36 -0.55 8.25 8.44 2zc3D1 ILE 79 HA -0.07 0.15 0.88 -0.75 4.18 4.39 2zc3D1 ILE 79 HB -0.07 -0.07 0.23 -0.04 1.89 1.93 2zc3D1 ILE 79 HG12 -0.03 0.02 0.00 -0.04 1.49 1.44 2zc3D1 ILE 79 HG13 -0.07 0.07 -0.14 -0.04 1.21 1.03 2zc3D1 ILE 79 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 2zc3D1 ILE 79 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2zc3D1 TYR 80 H 0.09 0.23 0.07 -0.55 8.29 8.13 2zc3D1 TYR 80 HA -0.03 0.11 0.69 -0.75 4.56 4.58 2zc3D1 TYR 80 HB2 -0.01 0.04 -0.02 -0.04 3.06 3.03 2zc3D1 TYR 80 HB3 -0.00 -0.07 -0.04 -0.04 2.98 2.83 2zc3D1 TYR 80 HD2 -0.03 -0.00 -0.43 -0.04 7.15 6.66 2zc3D1 TYR 80 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.75 2zc3D1 ASP 81 H 0.17 0.48 0.16 -0.55 8.40 8.66 2zc3D1 ASP 81 HA 0.13 0.21 0.76 -0.75 4.63 4.98 2zc3D1 ASP 81 HB2 0.16 0.01 0.17 -0.04 2.71 3.01 2zc3D1 ASP 81 HB3 0.12 0.20 0.11 -0.04 2.70 3.09 2zc3D1 ARG 82 H 0.08 0.16 0.13 -0.55 8.46 8.29 2zc3D1 ARG 82 HA 0.05 0.15 0.28 -0.75 4.34 4.06 2zc3D1 ARG 82 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 2zc3D1 ARG 82 HB3 0.05 0.01 0.12 -0.04 1.80 1.95 2zc3D1 ARG 82 HG2 0.05 -0.04 0.07 -0.04 1.67 1.72 2zc3D1 ARG 82 HG3 0.04 0.02 -0.12 -0.04 1.67 1.57 2zc3D1 ARG 82 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2zc3D1 ARG 82 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2zc3D1 ASN 83 H 0.04 -0.07 -0.36 -0.55 8.53 7.60 2zc3D1 ASN 83 HA -0.01 0.28 0.89 -0.75 4.76 5.17 2zc3D1 ASN 83 HB2 0.01 -0.04 -0.02 -0.04 2.88 2.79 2zc3D1 ASN 83 HB3 -0.00 0.06 0.11 -0.04 2.79 2.92 2zc3D1 ASN 83 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 2zc3D1 ASN 83 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 2zc3D1 GLY 84 H 0.01 0.31 -0.24 -0.55 8.43 7.96 2zc3D1 GLY 84 HA2 -0.26 0.05 0.20 -0.51 4.01 3.49 2zc3D1 GLY 84 HA3 -0.22 0.18 0.54 -0.51 4.01 4.00 2zc3D1 VAL 85 H 0.07 -0.10 -0.06 -0.55 8.24 7.60 2zc3D1 VAL 85 HA 0.08 0.25 0.70 -0.75 4.13 4.40 2zc3D1 VAL 85 HB 0.06 -0.14 0.08 -0.04 2.12 2.08 2zc3D1 VAL 85 HG13 0.01 0.05 -0.09 -0.04 0.97 0.90 2zc3D1 VAL 85 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 2zc3D1 PRO 86 HA -0.11 0.03 0.23 -0.51 4.44 4.08 2zc3D1 PRO 86 HB2 -0.09 0.02 -0.07 -0.04 2.28 2.10 2zc3D1 PRO 86 HB3 -0.15 0.02 -0.02 -0.04 2.02 1.84 2zc3D1 PRO 86 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 2zc3D1 PRO 86 HG3 0.16 0.09 0.08 -0.04 2.03 2.32 2zc3D1 PRO 86 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2zc3D1 PRO 86 HD3 0.09 0.19 0.31 -0.04 3.65 4.19 2zc3D1 ILE 87 H -0.20 0.61 0.39 -0.55 8.25 8.49 2zc3D1 ILE 87 HA -0.26 0.10 0.90 -0.75 4.18 4.16 2zc3D1 ILE 87 HB -0.05 0.10 -0.01 -0.04 1.89 1.89 2zc3D1 ILE 87 HG12 -0.56 -0.03 -0.10 -0.04 1.49 0.76 2zc3D1 ILE 87 HG13 -0.16 0.06 -0.41 -0.04 1.21 0.66 2zc3D1 ILE 87 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2zc3D1 ILE 87 HD13 0.17 -0.02 -0.32 -0.04 0.88 0.66 2zc3D1 ALA 88 H -0.20 0.42 0.31 -0.55 8.40 8.38 2zc3D1 ALA 88 HA -0.42 0.42 1.02 -0.75 4.34 4.61 2zc3D1 ALA 88 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.28 2zc3D1 GLU 89 H -0.32 0.62 0.27 -0.55 8.60 8.62 2zc3D1 GLU 89 HA -0.23 0.18 1.05 -0.75 4.29 4.52 2zc3D1 GLU 89 HB2 -0.16 0.10 0.02 -0.04 2.09 2.01 2zc3D1 GLU 89 HB3 -0.25 -0.04 -0.07 -0.04 1.99 1.59 2zc3D1 GLU 89 HG2 -0.19 0.04 -0.00 -0.04 2.34 2.15 2zc3D1 GLU 89 HG3 -0.14 0.02 -0.06 -0.04 2.34 2.11 2zc3D1 ASP 90 H -0.16 0.28 0.14 -0.55 8.40 8.11 2zc3D1 ASP 90 HA -0.13 0.00 0.59 -0.75 4.63 4.34 2zc3D1 ASP 90 HB2 -0.11 0.30 0.26 -0.04 2.71 3.11 2zc3D1 ASP 90 HB3 -0.13 0.01 0.19 -0.04 2.70 2.73 2zc3D1 ALA 91 H -0.11 0.69 0.41 -0.55 8.40 8.85 2zc3D1 ALA 91 HA -0.07 0.14 0.75 -0.75 4.34 4.40 2zc3D1 ALA 91 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 2zc3D1 THR 92 H -0.09 0.05 -0.01 -0.55 8.28 7.68 2zc3D1 THR 92 HA -0.16 0.15 0.64 -0.75 4.39 4.27 2zc3D1 THR 92 HB -0.15 0.01 0.06 -0.04 4.32 4.20 2zc3D1 THR 92 HG23 -0.39 0.04 -0.32 -0.04 1.22 0.51 2zc3D1 SER 93 H -0.21 0.37 0.29 -0.55 8.46 8.36 2zc3D1 SER 93 HA -0.21 0.21 0.79 -0.75 4.49 4.52 2zc3D1 SER 93 HB2 -0.04 -0.07 -0.18 -0.04 3.95 3.62 2zc3D1 SER 93 HB3 -0.07 0.04 -0.04 -0.04 3.93 3.82 2zc3D1 TYR 94 H 0.07 0.57 0.22 -0.55 8.29 8.60 2zc3D1 TYR 94 HA 0.09 0.23 1.06 -0.75 4.56 5.19 2zc3D1 TYR 94 HB2 -0.07 -0.02 -0.04 -0.04 3.06 2.88 2zc3D1 TYR 94 HB3 0.10 0.04 -0.01 -0.04 2.98 3.06 2zc3D1 TYR 94 HD2 -0.01 0.10 -0.26 -0.04 7.15 6.93 2zc3D1 TYR 94 HE2 0.13 -0.06 -0.11 -0.04 6.85 6.77 2zc3D1 ASN 95 H 0.33 0.65 0.29 -0.55 8.53 9.26 2zc3D1 ASN 95 HA 0.18 0.37 1.14 -0.75 4.76 5.70 2zc3D1 ASN 95 HB2 0.15 -0.08 0.06 -0.04 2.88 2.97 2zc3D1 ASN 95 HB3 0.12 0.06 0.03 -0.04 2.79 2.96 2zc3D1 ASN 95 HD21 0.04 0.01 -0.32 -0.04 7.03 6.72 2zc3D1 ASN 95 HD22 0.09 -0.01 -0.32 -0.04 7.74 7.47 2zc3D1 VAL 96 H 0.11 0.52 0.31 -0.55 8.24 8.63 2zc3D1 VAL 96 HA -0.38 0.23 0.72 -0.75 4.13 3.95 2zc3D1 VAL 96 HB -0.19 -0.03 0.04 -0.04 2.12 1.90 2zc3D1 VAL 96 HG13 -0.09 -0.01 0.01 -0.04 0.97 0.84 2zc3D1 VAL 96 HG23 -0.61 0.02 -0.02 -0.04 0.95 0.31 2zc3D1 TYR 97 H -0.29 0.70 0.44 -0.55 8.29 8.58 2zc3D1 TYR 97 HA 0.22 0.13 0.53 -0.75 4.56 4.68 2zc3D1 TYR 97 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 2zc3D1 TYR 97 HB3 0.03 -0.00 -0.09 -0.04 2.98 2.87 2zc3D1 TYR 97 HD2 0.02 0.01 -0.23 -0.04 7.15 6.90 2zc3D1 TYR 97 HE2 0.04 0.02 -0.28 -0.04 6.85 6.59 2zc3D1 ALA 98 H 0.24 0.51 0.32 -0.55 8.40 8.93 2zc3D1 ALA 98 HA -0.01 0.26 0.86 -0.75 4.34 4.69 2zc3D1 ALA 98 HB3 0.19 0.01 -0.12 -0.04 1.41 1.45 2zc3D1 VAL 99 H 0.07 0.54 0.26 -0.55 8.24 8.57 2zc3D1 VAL 99 HA 0.13 0.11 1.02 -0.75 4.13 4.63 2zc3D1 VAL 99 HB 0.13 0.04 0.24 -0.04 2.12 2.49 2zc3D1 VAL 99 HG13 0.11 0.01 -0.05 -0.04 0.97 0.99 2zc3D1 VAL 99 HG23 0.21 0.00 -0.02 -0.04 0.95 1.09 2zc3D1 ILE 100 H 0.07 0.57 0.36 -0.55 8.25 8.71 2zc3D1 ILE 100 HA 0.24 0.22 0.90 -0.75 4.18 4.78 2zc3D1 ILE 100 HB 0.17 -0.01 0.14 -0.04 1.89 2.16 2zc3D1 ILE 100 HG12 0.04 -0.09 -0.11 -0.04 1.49 1.29 2zc3D1 ILE 100 HG13 0.03 0.12 -0.08 -0.04 1.21 1.24 2zc3D1 ILE 100 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.88 2zc3D1 ILE 100 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2zc3D1 ASP 101 H -0.00 0.06 0.10 -0.55 8.40 8.01 2zc3D1 ASP 101 HA -0.13 -0.02 0.48 -0.75 4.63 4.22 2zc3D1 ASP 101 HB2 -0.04 -0.03 0.19 -0.04 2.71 2.79 2zc3D1 ASP 101 HB3 -0.08 0.02 0.08 -0.04 2.70 2.68 2zc3D1 GLU 102 H -0.26 0.08 0.17 -0.55 8.60 8.05 2zc3D1 GLU 102 HA -1.27 0.26 0.77 -0.75 4.29 3.30 2zc3D1 GLU 102 HB2 -0.12 -0.04 0.09 -0.04 2.09 1.98 2zc3D1 GLU 102 HB3 -0.33 0.12 0.01 -0.04 1.99 1.76 2zc3D1 GLU 102 HG2 -0.13 0.07 0.16 -0.04 2.34 2.40 2zc3D1 GLU 102 HG3 -0.09 -0.07 0.10 -0.04 2.34 2.23 2zc3D1 TYR 113 HA 0.04 -0.12 0.36 -0.75 4.56 4.08 2zc3D1 TYR 113 HB2 0.05 -0.00 -0.34 -0.04 3.06 2.72 2zc3D1 TYR 113 HB3 0.03 -0.06 -0.23 -0.04 2.98 2.68 2zc3D1 TYR 113 HD2 0.02 0.10 -1.02 -0.04 7.15 6.22 2zc3D1 TYR 113 HE2 -0.00 -0.03 -0.21 -0.04 6.85 6.57 2zc3D1 VAL 114 H 0.17 0.33 0.30 -0.55 8.24 8.48 2zc3D1 VAL 114 HA -0.02 0.06 0.78 -0.75 4.13 4.19 2zc3D1 VAL 114 HB 0.27 -0.23 -0.09 -0.04 2.12 2.03 2zc3D1 VAL 114 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 2zc3D1 VAL 114 HG23 0.21 0.04 -0.02 -0.04 0.95 1.14 2zc3D1 GLU 115 H -0.07 0.00 0.23 -0.55 8.60 8.21 2zc3D1 GLU 115 HA 0.05 0.25 0.05 -0.75 4.29 3.88 2zc3D1 GLU 115 HB2 -0.12 -0.26 0.11 -0.04 2.09 1.78 2zc3D1 GLU 115 HB3 -0.09 0.07 0.14 -0.04 1.99 2.07 2zc3D1 GLU 115 HG2 -0.31 0.25 0.12 -0.04 2.34 2.36 2zc3D1 GLU 115 HG3 -0.14 -0.09 0.24 -0.04 2.34 2.31 2zc3D1 LYS 116 H -0.37 -0.03 -0.19 -0.55 8.42 7.27 2zc3D1 LYS 116 HA -2.10 0.08 0.31 -0.75 4.32 1.86 2zc3D1 LYS 116 HB2 -0.22 0.62 0.88 -0.04 1.87 3.10 2zc3D1 LYS 116 HB3 -0.33 -0.06 0.03 -0.04 1.79 1.39 2zc3D1 LYS 116 HG2 -0.37 -0.05 0.07 -0.04 1.46 1.08 2zc3D1 LYS 116 HG3 -0.15 0.11 0.01 -0.04 1.46 1.39 2zc3D1 LYS 116 HD2 -0.10 -0.06 0.06 -0.04 1.69 1.55 2zc3D1 LYS 116 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2zc3D1 LYS 116 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.91 2zc3D1 LYS 116 HE3 0.02 0.06 0.04 -0.04 2.99 3.06 2zc3D1 THR 117 H -0.23 0.16 -0.19 -0.55 8.28 7.47 2zc3D1 THR 117 HA -0.15 0.18 0.70 -0.75 4.39 4.37 2zc3D1 THR 117 HB -0.09 0.05 0.08 -0.04 4.32 4.31 2zc3D1 THR 117 HG23 -0.09 0.01 0.04 -0.04 1.22 1.13 2zc3D1 GLN 118 H -0.13 -0.08 0.00 -0.55 8.47 7.71 2zc3D1 GLN 118 HA 0.00 0.19 0.45 -0.75 4.36 4.25 2zc3D1 GLN 118 HB2 0.03 -0.16 0.12 -0.04 2.15 2.10 2zc3D1 GLN 118 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 2zc3D1 GLN 118 HG2 -0.03 0.11 0.08 -0.04 2.40 2.53 2zc3D1 GLN 118 HG3 -0.06 -0.11 0.12 -0.04 2.39 2.30 2zc3D1 GLN 118 HE21 -0.06 0.08 0.10 -0.04 6.97 7.05 2zc3D1 GLN 118 HE22 -0.04 0.01 0.08 -0.04 7.69 7.69 2zc3D1 PHE 119 H 0.03 0.09 -0.75 -0.55 8.34 7.15 2zc3D1 PHE 119 HA -0.06 -0.00 0.49 -0.75 4.62 4.29 2zc3D1 PHE 119 HB2 -0.02 0.20 -0.05 -0.04 3.15 3.24 2zc3D1 PHE 119 HB3 -0.02 -0.10 0.05 -0.04 3.06 2.94 2zc3D1 PHE 119 HD2 -0.01 -0.10 -0.15 -0.04 7.28 6.97 2zc3D1 PHE 119 HE2 0.01 0.08 -0.18 -0.04 7.38 7.25 2zc3D1 PHE 119 HZ 0.02 0.23 -0.03 -0.04 7.32 7.51 2zc3D1 ASN 120 H 0.06 0.12 0.06 -0.55 8.53 8.22 2zc3D1 ASN 120 HA 0.01 0.00 0.38 -0.75 4.76 4.40 2zc3D1 ASN 120 HB2 0.04 0.37 0.29 -0.04 2.88 3.54 2zc3D1 ASN 120 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 2zc3D1 ASN 120 HD21 0.07 0.01 -0.11 -0.04 7.03 6.96 2zc3D1 ASN 120 HD22 0.07 0.18 -0.37 -0.04 7.74 7.59 2zc3D1 LYS 121 H 0.03 0.69 -0.59 -0.55 8.42 7.99 2zc3D1 LYS 121 HA 0.00 0.08 0.64 -0.75 4.32 4.29 2zc3D1 LYS 121 HB2 0.01 0.20 0.10 -0.04 1.87 2.15 2zc3D1 LYS 121 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 2zc3D1 LYS 121 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2zc3D1 LYS 121 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2zc3D1 LYS 121 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 2zc3D1 LYS 121 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2zc3D1 LYS 121 HE2 0.01 -0.10 0.14 -0.04 2.99 3.01 2zc3D1 LYS 121 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2zc3D1 VAL 122 H -0.03 0.32 -0.06 -0.55 8.24 7.91 2zc3D1 VAL 122 HA -0.21 0.15 0.46 -0.75 4.13 3.77 2zc3D1 VAL 122 HB -0.20 -0.12 0.02 -0.04 2.12 1.78 2zc3D1 VAL 122 HG13 -0.71 0.02 -0.16 -0.04 0.97 0.07 2zc3D1 VAL 122 HG23 -0.06 0.11 -0.04 -0.04 0.95 0.91 2zc3D1 ALA 123 H -0.10 -0.04 -0.40 -0.55 8.40 7.30 2zc3D1 ALA 123 HA -0.13 0.11 0.44 -0.75 4.34 4.00 2zc3D1 ALA 123 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 2zc3D1 GLU 124 H -0.02 0.29 -0.47 -0.55 8.60 7.86 2zc3D1 GLU 124 HA 0.04 0.06 0.54 -0.75 4.29 4.18 2zc3D1 GLU 124 HB2 0.01 0.13 0.22 -0.04 2.09 2.41 2zc3D1 GLU 124 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2zc3D1 GLU 124 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2zc3D1 GLU 124 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 2zc3D1 VAL 125 H 0.05 0.41 -0.09 -0.55 8.24 8.06 2zc3D1 VAL 125 HA 0.14 0.09 0.56 -0.75 4.13 4.17 2zc3D1 VAL 125 HB 0.21 0.06 0.07 -0.04 2.12 2.42 2zc3D1 VAL 125 HG13 0.24 0.01 0.01 -0.04 0.97 1.20 2zc3D1 VAL 125 HG23 0.08 0.09 0.08 -0.04 0.95 1.16 2zc3D1 PHE 126 H 0.26 0.31 -0.33 -0.55 8.34 8.03 2zc3D1 PHE 126 HA -0.00 0.07 0.42 -0.75 4.62 4.35 2zc3D1 PHE 126 HB2 -0.07 0.07 0.02 -0.04 3.15 3.13 2zc3D1 PHE 126 HB3 -0.08 -0.03 -0.11 -0.04 3.06 2.80 2zc3D1 PHE 126 HD2 -0.31 -0.11 -0.17 -0.04 7.28 6.65 2zc3D1 PHE 126 HE2 -1.06 0.01 -0.13 -0.04 7.38 6.16 2zc3D1 PHE 126 HZ -0.37 0.03 -0.12 -0.04 7.32 6.82 2zc3D1 HIS 127 H 0.23 0.23 -0.50 -0.55 8.41 7.82 2zc3D1 HIS 127 HA 0.04 -0.08 0.71 -0.75 4.63 4.54 2zc3D1 HIS 127 HB2 0.04 0.08 0.13 -0.04 3.26 3.48 2zc3D1 HIS 127 HB3 0.02 0.13 0.12 -0.04 3.20 3.42 2zc3D1 HIS 127 HD2 -0.01 0.04 -0.07 -0.04 6.97 6.88 2zc3D1 HIS 127 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.64 2zc3D1 LYS 128 H 0.09 0.16 -0.43 -0.55 8.42 7.69 2zc3D1 LYS 128 HA -0.13 0.05 0.34 -0.75 4.32 3.84 2zc3D1 LYS 128 HB2 -0.01 0.17 0.22 -0.04 1.87 2.21 2zc3D1 LYS 128 HB3 -0.09 0.06 0.20 -0.04 1.79 1.91 2zc3D1 LYS 128 HG2 -0.77 -0.01 -0.10 -0.04 1.46 0.55 2zc3D1 LYS 128 HG3 -0.21 -0.03 0.03 -0.04 1.46 1.21 2zc3D1 LYS 128 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 2zc3D1 LYS 128 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 2zc3D1 LYS 128 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2zc3D1 LYS 128 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2zc3D1 TYR 129 H 0.10 0.34 0.05 -0.55 8.29 8.23 2zc3D1 TYR 129 HA -0.03 0.20 0.83 -0.75 4.56 4.81 2zc3D1 TYR 129 HB2 -0.03 0.06 0.02 -0.04 3.06 3.06 2zc3D1 TYR 129 HB3 -0.04 -0.06 0.05 -0.04 2.98 2.89 2zc3D1 TYR 129 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 2zc3D1 TYR 129 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.76 2zc3D1 LEU 130 H 0.02 0.07 -0.23 -0.55 8.37 7.68 2zc3D1 LEU 130 HA -0.02 0.18 0.65 -0.75 4.35 4.40 2zc3D1 LEU 130 HB2 -0.14 -0.12 0.02 -0.04 1.64 1.36 2zc3D1 LEU 130 HB3 -0.13 0.11 -0.05 -0.04 1.64 1.53 2zc3D1 LEU 130 HG -0.12 0.23 0.05 -0.04 1.64 1.76 2zc3D1 LEU 130 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.71 2zc3D1 LEU 130 HD23 -0.55 -0.04 -0.07 -0.04 0.89 0.19 2zc3D1 ASP 131 H -0.08 0.05 -0.37 -0.55 8.40 7.45 2zc3D1 ASP 131 HA -0.19 0.06 0.31 -0.75 4.63 4.06 2zc3D1 ASP 131 HB2 -0.07 0.02 -0.16 -0.04 2.71 2.45 2zc3D1 ASP 131 HB3 -0.06 0.10 0.04 -0.04 2.70 2.74 2zc3D1 MET 132 H -0.05 0.22 0.13 -0.55 8.47 8.22 2zc3D1 MET 132 HA -0.00 0.09 0.80 -0.75 4.52 4.66 2zc3D1 MET 132 HB2 0.05 0.22 -0.39 -0.04 2.15 2.00 2zc3D1 MET 132 HB3 0.16 -0.06 -0.33 -0.04 2.03 1.76 2zc3D1 MET 132 HG2 0.03 -0.12 -0.03 -0.04 2.63 2.47 2zc3D1 MET 132 HG3 -0.02 0.11 -0.08 -0.04 2.56 2.52 2zc3D1 MET 132 HE3 0.13 -0.03 -0.11 -0.04 2.10 2.04 2zc3D1 GLU 133 H 0.04 0.14 0.12 -0.55 8.60 8.36 2zc3D1 GLU 133 HA 0.16 0.11 0.51 -0.75 4.29 4.31 2zc3D1 GLU 133 HB2 0.14 -0.15 0.11 -0.04 2.09 2.15 2zc3D1 GLU 133 HB3 0.09 0.00 0.11 -0.04 1.99 2.15 2zc3D1 GLU 133 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 2zc3D1 GLU 133 HG3 0.04 0.06 0.06 -0.04 2.34 2.47 2zc3D1 GLU 134 H 0.02 0.20 0.22 -0.55 8.60 8.49 2zc3D1 GLU 134 HA 0.05 0.19 0.36 -0.75 4.29 4.13 2zc3D1 GLU 134 HB2 -0.19 0.07 0.17 -0.04 2.09 2.10 2zc3D1 GLU 134 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 2zc3D1 GLU 134 HG2 -0.03 -0.07 -0.04 -0.04 2.34 2.16 2zc3D1 GLU 134 HG3 -0.04 0.10 -0.10 -0.04 2.34 2.27 2zc3D1 SER 135 H 0.06 0.08 -0.18 -0.55 8.46 7.87 2zc3D1 SER 135 HA 0.03 0.11 0.44 -0.75 4.49 4.32 2zc3D1 SER 135 HB2 0.04 0.06 0.01 -0.04 3.95 4.02 2zc3D1 SER 135 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 2zc3D1 TYR 136 H 0.21 0.16 -0.34 -0.55 8.29 7.77 2zc3D1 TYR 136 HA 0.05 0.05 0.35 -0.75 4.56 4.26 2zc3D1 TYR 136 HB2 0.06 -0.08 0.09 -0.04 3.06 3.09 2zc3D1 TYR 136 HB3 0.09 0.20 0.06 -0.04 2.98 3.30 2zc3D1 TYR 136 HD2 0.13 0.01 -0.12 -0.04 7.15 7.13 2zc3D1 TYR 136 HE2 0.14 0.05 -0.07 -0.04 6.85 6.94 2zc3D1 VAL 137 H 0.16 0.30 -0.31 -0.55 8.24 7.84 2zc3D1 VAL 137 HA 0.25 0.12 0.36 -0.75 4.13 4.10 2zc3D1 VAL 137 HB -0.03 0.02 0.03 -0.04 2.12 2.09 2zc3D1 VAL 137 HG13 -0.34 0.01 -0.26 -0.04 0.97 0.34 2zc3D1 VAL 137 HG23 0.16 0.06 -0.08 -0.04 0.95 1.04 2zc3D1 ARG 138 H -0.01 0.27 -0.20 -0.55 8.46 7.97 2zc3D1 ARG 138 HA -0.17 0.02 0.43 -0.75 4.34 3.87 2zc3D1 ARG 138 HB2 -0.00 0.12 0.12 -0.04 1.90 2.09 2zc3D1 ARG 138 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 2zc3D1 ARG 138 HG2 0.01 -0.15 0.03 -0.04 1.67 1.52 2zc3D1 ARG 138 HG3 -0.00 0.16 0.11 -0.04 1.67 1.90 2zc3D1 ARG 138 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2zc3D1 ARG 138 HD3 0.05 0.02 -0.01 -0.04 3.22 3.23 2zc3D1 GLU 139 H -0.06 0.39 -0.14 -0.55 8.60 8.24 2zc3D1 GLU 139 HA -0.06 0.05 0.34 -0.75 4.29 3.87 2zc3D1 GLU 139 HB2 -0.19 0.09 0.10 -0.04 2.09 2.04 2zc3D1 GLU 139 HB3 -0.11 -0.00 -0.04 -0.04 1.99 1.80 2zc3D1 GLU 139 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 2zc3D1 GLU 139 HG3 -0.02 0.13 0.07 -0.04 2.34 2.47 2zc3D1 GLN 140 H -0.22 0.37 -0.23 -0.55 8.47 7.85 2zc3D1 GLN 140 HA -0.23 0.01 0.39 -0.75 4.36 3.78 2zc3D1 GLN 140 HB2 -0.11 0.06 0.11 -0.04 2.15 2.16 2zc3D1 GLN 140 HB3 -0.51 0.08 0.01 -0.04 2.02 1.55 2zc3D1 GLN 140 HG2 -0.68 0.14 0.10 -0.04 2.40 1.92 2zc3D1 GLN 140 HG3 -0.28 -0.05 0.03 -0.04 2.39 2.05 2zc3D1 GLN 140 HE21 -0.18 -0.12 -0.06 -0.04 6.97 6.57 2zc3D1 GLN 140 HE22 -0.40 0.50 0.04 -0.04 7.69 7.79 2zc3D1 LEU 141 H -0.21 0.37 -0.23 -0.55 8.37 7.76 2zc3D1 LEU 141 HA -0.22 0.08 0.46 -0.75 4.35 3.92 2zc3D1 LEU 141 HB2 -0.81 0.03 0.10 -0.04 1.64 0.93 2zc3D1 LEU 141 HB3 -1.65 -0.05 0.01 -0.04 1.64 -0.09 2zc3D1 LEU 141 HG -0.12 0.05 -0.05 -0.04 1.64 1.48 2zc3D1 LEU 141 HD13 -0.63 -0.05 -0.14 -0.04 0.93 0.07 2zc3D1 LEU 141 HD23 -0.16 -0.00 -0.12 -0.04 0.89 0.56 2zc3D1 SER 142 H -0.10 0.32 -0.41 -0.55 8.46 7.72 2zc3D1 SER 142 HA 0.13 0.11 0.65 -0.75 4.49 4.63 2zc3D1 SER 142 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2zc3D1 SER 142 HB3 0.05 -0.09 0.12 -0.04 3.93 3.97 2zc3D1 GLN 143 H -0.06 0.22 -0.49 -0.55 8.47 7.59 2zc3D1 GLN 143 HA -0.03 0.01 0.50 -0.75 4.36 4.09 2zc3D1 GLN 143 HB2 -0.08 0.12 0.09 -0.04 2.15 2.24 2zc3D1 GLN 143 HB3 -0.05 0.00 -0.03 -0.04 2.02 1.89 2zc3D1 GLN 143 HG2 -0.07 -0.07 0.03 -0.04 2.40 2.25 2zc3D1 GLN 143 HG3 -0.11 0.15 0.12 -0.04 2.39 2.52 2zc3D1 GLN 143 HE21 -0.15 -0.16 0.06 -0.04 6.97 6.67 2zc3D1 GLN 143 HE22 -0.16 0.39 0.15 -0.04 7.69 8.02 2zc3D1 PRO 144 HA -0.00 0.10 0.60 -0.51 4.44 4.63 2zc3D1 PRO 144 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2zc3D1 PRO 144 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2zc3D1 PRO 144 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2zc3D1 PRO 144 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2zc3D1 PRO 144 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2zc3D1 PRO 144 HD3 -0.02 0.17 0.30 -0.04 3.65 4.06 2zc3D1 ASN 145 H -0.01 0.14 0.13 -0.55 8.53 8.24 2zc3D1 ASN 145 HA -0.02 -0.01 0.29 -0.75 4.76 4.27 2zc3D1 ASN 145 HB2 -0.02 0.19 -0.26 -0.04 2.88 2.75 2zc3D1 ASN 145 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.89 2zc3D1 ASN 145 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2zc3D1 ASN 145 HD22 -0.01 0.04 -0.11 -0.04 7.74 7.62 2zc3D1 LEU 146 H -0.02 0.23 -0.42 -0.55 8.37 7.62 2zc3D1 LEU 146 HA -0.03 0.11 1.01 -0.75 4.35 4.69 2zc3D1 LEU 146 HB2 -0.03 0.11 -0.14 -0.04 1.64 1.54 2zc3D1 LEU 146 HB3 -0.04 0.09 -0.16 -0.04 1.64 1.49 2zc3D1 LEU 146 HG -0.03 0.09 -0.28 -0.04 1.64 1.38 2zc3D1 LEU 146 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2zc3D1 LEU 146 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 2zc3D1 LYS 147 H -0.02 0.13 0.13 -0.55 8.42 8.11 2zc3D1 LYS 147 HA -0.02 0.07 0.59 -0.75 4.32 4.21 2zc3D1 LYS 147 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.96 2zc3D1 LYS 147 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 2zc3D1 LYS 147 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2zc3D1 LYS 147 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2zc3D1 LYS 147 HD2 -0.02 -0.00 0.05 -0.04 1.69 1.67 2zc3D1 LYS 147 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2zc3D1 LYS 147 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2zc3D1 LYS 147 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2zc3D1 GLN 148 H -0.01 0.10 0.12 -0.55 8.47 8.13 2zc3D1 GLN 148 HA 0.05 0.27 1.05 -0.75 4.36 4.97 2zc3D1 GLN 148 HB2 0.12 0.04 0.02 -0.04 2.15 2.29 2zc3D1 GLN 148 HB3 0.07 -0.02 -0.05 -0.04 2.02 1.98 2zc3D1 GLN 148 HG2 -0.04 -0.09 0.05 -0.04 2.40 2.29 2zc3D1 GLN 148 HG3 -0.07 0.01 -0.18 -0.04 2.39 2.11 2zc3D1 GLN 148 HE21 -0.26 0.02 -0.07 -0.04 6.97 6.62 2zc3D1 GLN 148 HE22 -0.21 -0.02 -0.09 -0.04 7.69 7.33 2zc3D1 VAL 149 H 0.04 0.56 0.33 -0.55 8.24 8.62 2zc3D1 VAL 149 HA -0.12 0.08 0.92 -0.75 4.13 4.25 2zc3D1 VAL 149 HB -0.15 0.00 -0.01 -0.04 2.12 1.92 2zc3D1 VAL 149 HG13 -0.54 -0.02 -0.24 -0.04 0.97 0.13 2zc3D1 VAL 149 HG23 -0.11 0.04 -0.21 -0.04 0.95 0.63 2zc3D1 SER 150 H -0.19 0.10 0.15 -0.55 8.46 7.98 2zc3D1 SER 150 HA -0.04 0.26 0.88 -0.75 4.49 4.84 2zc3D1 SER 150 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 2zc3D1 SER 150 HB3 0.04 -0.07 0.21 -0.04 3.93 4.06 2zc3D1 PHE 151 H 0.17 0.16 0.15 -0.55 8.34 8.26 2zc3D1 PHE 151 HA 0.20 0.18 0.75 -0.75 4.62 5.01 2zc3D1 PHE 151 HB2 0.14 0.05 -0.03 -0.04 3.15 3.28 2zc3D1 PHE 151 HB3 0.28 -0.05 0.08 -0.04 3.06 3.34 2zc3D1 PHE 151 HD2 0.19 0.00 -0.21 -0.04 7.28 7.22 2zc3D1 PHE 151 HE2 0.00 -0.00 -0.20 -0.04 7.38 7.13 2zc3D1 PHE 151 HZ -0.13 -0.03 -0.18 -0.04 7.32 6.93 2zc3D1 GLY 152 H 0.14 0.05 0.07 -0.55 8.43 8.14 2zc3D1 GLY 152 HA2 0.11 0.07 0.32 -0.51 4.01 3.99 2zc3D1 GLY 152 HA3 0.16 0.06 0.36 -0.51 4.01 4.08 2zc3D1 ALA 153 H 0.03 0.15 0.19 -0.55 8.40 8.22 2zc3D1 ALA 153 HA 0.03 0.07 0.26 -0.75 4.34 3.95 2zc3D1 ALA 153 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2zc3D1 LYS 154 H -0.01 0.07 -0.08 -0.55 8.42 7.85 2zc3D1 LYS 154 HA -0.01 0.15 0.56 -0.75 4.32 4.26 2zc3D1 LYS 154 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.80 2zc3D1 LYS 154 HB3 -0.04 0.24 0.09 -0.04 1.79 2.04 2zc3D1 LYS 154 HG2 -0.06 -0.18 0.07 -0.04 1.46 1.25 2zc3D1 LYS 154 HG3 -0.08 -0.03 0.13 -0.04 1.46 1.44 2zc3D1 LYS 154 HD2 -0.04 0.35 0.20 -0.04 1.69 2.15 2zc3D1 LYS 154 HD3 -0.03 -0.04 0.09 -0.04 1.68 1.66 2zc3D1 LYS 154 HE2 -0.03 -0.04 0.06 -0.04 2.99 2.94 2zc3D1 LYS 154 HE3 -0.04 -0.12 0.04 -0.04 2.99 2.83 2zc3D1 GLY 155 H 0.07 0.29 -0.48 -0.55 8.43 7.77 2zc3D1 GLY 155 HA2 -0.02 0.11 0.57 -0.51 4.01 4.17 2zc3D1 GLY 155 HA3 0.11 -0.06 0.23 -0.51 4.01 3.78 2zc3D1 ASN 156 H 0.04 0.37 -0.40 -0.55 8.53 7.99 2zc3D1 ASN 156 HA 0.07 0.10 0.97 -0.75 4.76 5.15 2zc3D1 ASN 156 HB2 0.03 0.12 0.07 -0.04 2.88 3.06 2zc3D1 ASN 156 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.73 2zc3D1 ASN 156 HD21 0.05 -0.06 -0.13 -0.04 7.03 6.85 2zc3D1 ASN 156 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.65 2zc3D1 GLY 157 H 0.05 0.14 0.04 -0.55 8.43 8.12 2zc3D1 GLY 157 HA2 0.00 -0.04 0.26 -0.51 4.01 3.72 2zc3D1 GLY 157 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 2zc3D1 ILE 158 H 0.08 0.47 -0.01 -0.55 8.25 8.25 2zc3D1 ILE 158 HA 0.04 0.08 0.50 -0.75 4.18 4.05 2zc3D1 ILE 158 HB 0.16 -0.06 0.06 -0.04 1.89 2.01 2zc3D1 ILE 158 HG12 0.03 0.09 -0.08 -0.04 1.49 1.48 2zc3D1 ILE 158 HG13 0.08 -0.03 -0.25 -0.04 1.21 0.97 2zc3D1 ILE 158 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 2zc3D1 ILE 158 HD13 0.19 -0.03 -0.10 -0.04 0.88 0.90 2zc3D1 THR 159 H 0.03 0.14 0.22 -0.55 8.28 8.13 2zc3D1 THR 159 HA 0.08 0.19 0.51 -0.75 4.39 4.41 2zc3D1 THR 159 HB 0.06 -0.07 0.16 -0.04 4.32 4.43 2zc3D1 THR 159 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 2zc3D1 TYR 160 H 0.24 0.24 0.17 -0.55 8.29 8.38 2zc3D1 TYR 160 HA 0.06 0.11 0.34 -0.75 4.56 4.32 2zc3D1 TYR 160 HB2 0.18 0.13 0.14 -0.04 3.06 3.47 2zc3D1 TYR 160 HB3 0.03 -0.04 0.10 -0.04 2.98 3.03 2zc3D1 TYR 160 HD2 0.07 0.01 -0.12 -0.04 7.15 7.07 2zc3D1 TYR 160 HE2 -0.06 0.06 -0.02 -0.04 6.85 6.78 2zc3D1 ALA 161 H 0.09 0.06 -0.20 -0.55 8.40 7.80 2zc3D1 ALA 161 HA -0.04 0.11 0.37 -0.75 4.34 4.02 2zc3D1 ALA 161 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2zc3D1 ASN 162 H -0.07 0.10 -0.19 -0.55 8.53 7.82 2zc3D1 ASN 162 HA -0.26 0.10 0.50 -0.75 4.76 4.34 2zc3D1 ASN 162 HB2 -0.06 0.02 0.06 -0.04 2.88 2.86 2zc3D1 ASN 162 HB3 -0.06 0.04 -0.05 -0.04 2.79 2.68 2zc3D1 ASN 162 HD21 0.04 0.01 0.06 -0.04 7.03 7.10 2zc3D1 ASN 162 HD22 0.02 0.09 0.04 -0.04 7.74 7.86 2zc3D1 MET 163 H -0.25 0.48 -0.20 -0.55 8.47 7.95 2zc3D1 MET 163 HA -0.52 0.03 0.31 -0.75 4.52 3.58 2zc3D1 MET 163 HB2 -0.46 0.06 -0.07 -0.04 2.15 1.64 2zc3D1 MET 163 HB3 -0.76 0.09 0.02 -0.04 2.03 1.35 2zc3D1 MET 163 HG2 -2.43 -0.04 -0.07 -0.04 2.63 0.05 2zc3D1 MET 163 HG3 -1.34 -0.01 -0.12 -0.04 2.56 1.04 2zc3D1 MET 163 HE3 -0.51 0.00 -0.09 -0.04 2.10 1.46 2zc3D1 MET 164 H -0.50 0.42 -0.27 -0.55 8.47 7.57 2zc3D1 MET 164 HA -0.37 0.06 0.47 -0.75 4.52 3.92 2zc3D1 MET 164 HB2 -0.35 0.09 0.07 -0.04 2.15 1.92 2zc3D1 MET 164 HB3 -0.27 -0.02 0.03 -0.04 2.03 1.72 2zc3D1 MET 164 HG2 -0.97 -0.00 0.02 -0.04 2.63 1.63 2zc3D1 MET 164 HG3 -0.92 -0.02 0.01 -0.04 2.56 1.58 2zc3D1 MET 164 HE3 -0.32 -0.01 -0.07 -0.04 2.10 1.66 2zc3D1 SER 165 H -0.35 0.26 -0.29 -0.55 8.46 7.53 2zc3D1 SER 165 HA -0.26 0.05 0.47 -0.75 4.49 4.00 2zc3D1 SER 165 HB2 -0.83 0.12 0.16 -0.04 3.95 3.35 2zc3D1 SER 165 HB3 -1.20 -0.05 0.02 -0.04 3.93 2.66 2zc3D1 ILE 166 H -0.26 0.40 -0.24 -0.55 8.25 7.60 2zc3D1 ILE 166 HA 0.01 0.03 0.48 -0.75 4.18 3.95 2zc3D1 ILE 166 HB 0.10 0.11 0.04 -0.04 1.89 2.10 2zc3D1 ILE 166 HG12 0.11 -0.05 -0.08 -0.04 1.49 1.43 2zc3D1 ILE 166 HG13 -0.18 0.05 -0.03 -0.04 1.21 1.01 2zc3D1 ILE 166 HG23 0.21 -0.02 -0.12 -0.04 0.93 0.95 2zc3D1 ILE 166 HD13 -0.03 -0.03 -0.18 -0.04 0.88 0.61 2zc3D1 LYS 167 H -0.12 0.33 -0.17 -0.55 8.42 7.91 2zc3D1 LYS 167 HA 0.05 0.07 0.39 -0.75 4.32 4.07 2zc3D1 LYS 167 HB2 -0.16 0.05 0.15 -0.04 1.87 1.87 2zc3D1 LYS 167 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.66 2zc3D1 LYS 167 HG2 0.14 0.01 0.02 -0.04 1.46 1.59 2zc3D1 LYS 167 HG3 -0.09 0.03 -0.00 -0.04 1.46 1.35 2zc3D1 LYS 167 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.50 2zc3D1 LYS 167 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2zc3D1 LYS 167 HE2 0.10 0.11 0.05 -0.04 2.99 3.21 2zc3D1 LYS 167 HE3 0.14 -0.08 0.02 -0.04 2.99 3.03 2zc3D1 LYS 168 H -0.07 0.25 -0.46 -0.55 8.42 7.59 2zc3D1 LYS 168 HA -0.03 0.10 0.54 -0.75 4.32 4.19 2zc3D1 LYS 168 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.89 2zc3D1 LYS 168 HB3 -0.06 0.00 0.08 -0.04 1.79 1.77 2zc3D1 LYS 168 HG2 -0.08 0.17 0.06 -0.04 1.46 1.57 2zc3D1 LYS 168 HG3 -0.02 -0.01 -0.17 -0.04 1.46 1.22 2zc3D1 LYS 168 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2zc3D1 LYS 168 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2zc3D1 LYS 168 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2zc3D1 LYS 168 HE3 -0.11 0.01 -0.07 -0.04 2.99 2.78 2zc3D1 GLU 169 H 0.01 0.30 -0.67 -0.55 8.60 7.70 2zc3D1 GLU 169 HA 0.02 0.16 0.69 -0.75 4.29 4.41 2zc3D1 GLU 169 HB2 0.07 0.08 0.06 -0.04 2.09 2.25 2zc3D1 GLU 169 HB3 0.05 -0.08 0.06 -0.04 1.99 1.99 2zc3D1 GLU 169 HG2 0.04 0.01 -0.11 -0.04 2.34 2.25 2zc3D1 GLU 169 HG3 0.03 0.00 -0.46 -0.04 2.34 1.87 2zc3D1 VAL 175 HA -0.01 -0.17 0.24 -0.75 4.13 3.43 2zc3D1 VAL 175 HB 0.00 0.18 -0.88 -0.04 2.12 1.38 2zc3D1 VAL 175 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.69 2zc3D1 VAL 175 HG23 0.00 -0.02 0.17 -0.04 0.95 1.06 2zc3D1 LYS 176 H -0.03 0.14 0.04 -0.55 8.42 8.02 2zc3D1 LYS 176 HA -0.01 0.13 0.86 -0.75 4.32 4.54 2zc3D1 LYS 176 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.84 2zc3D1 LYS 176 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.78 2zc3D1 LYS 176 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 2zc3D1 LYS 176 HG3 -0.03 0.20 -0.16 -0.04 1.46 1.42 2zc3D1 LYS 176 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.59 2zc3D1 LYS 176 HD3 0.00 -0.09 -0.04 -0.04 1.68 1.51 2zc3D1 LYS 176 HE2 -0.01 0.06 0.05 -0.04 2.99 3.05 2zc3D1 LYS 176 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2zc3D1 GLY 177 H -0.01 0.18 0.09 -0.55 8.43 8.15 2zc3D1 GLY 177 HA2 0.04 0.10 0.37 -0.51 4.01 4.00 2zc3D1 GLY 177 HA3 0.05 0.09 0.66 -0.51 4.01 4.30 2zc3D1 ILE 178 H -0.03 0.11 0.03 -0.55 8.25 7.81 2zc3D1 ILE 178 HA -0.14 0.23 0.85 -0.75 4.18 4.36 2zc3D1 ILE 178 HB -0.02 0.05 0.08 -0.04 1.89 1.96 2zc3D1 ILE 178 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 2zc3D1 ILE 178 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 2zc3D1 ILE 178 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 2zc3D1 ILE 178 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2zc3D1 ASP 179 H -0.63 0.53 0.34 -0.55 8.40 8.09 2zc3D1 ASP 179 HA -0.14 0.18 0.77 -0.75 4.63 4.69 2zc3D1 ASP 179 HB2 -0.35 0.01 -0.27 -0.04 2.71 2.06 2zc3D1 ASP 179 HB3 -0.83 -0.02 -0.09 -0.04 2.70 1.71 2zc3D1 PHE 180 H 0.17 0.23 0.18 -0.55 8.34 8.36 2zc3D1 PHE 180 HA 0.13 0.32 1.06 -0.75 4.62 5.37 2zc3D1 PHE 180 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.08 2zc3D1 PHE 180 HB3 0.13 0.05 -0.03 -0.04 3.06 3.17 2zc3D1 PHE 180 HD2 -0.02 -0.04 -0.28 -0.04 7.28 6.91 2zc3D1 PHE 180 HE2 -0.10 0.02 -0.16 -0.04 7.38 7.10 2zc3D1 PHE 180 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 2zc3D1 THR 181 H 0.33 0.60 0.34 -0.55 8.28 9.00 2zc3D1 THR 181 HA 0.23 0.17 0.89 -0.75 4.39 4.93 2zc3D1 THR 181 HB 0.10 -0.02 0.17 -0.04 4.32 4.54 2zc3D1 THR 181 HG23 0.09 0.00 -0.04 -0.04 1.22 1.24 2zc3D1 THR 182 H 0.12 0.12 0.22 -0.55 8.28 8.19 2zc3D1 THR 182 HA 0.06 0.25 0.92 -0.75 4.39 4.87 2zc3D1 THR 182 HB -0.02 -0.03 -0.04 -0.04 4.32 4.18 2zc3D1 THR 182 HG23 0.27 0.00 -0.11 -0.04 1.22 1.35 2zc3D1 SER 183 H -0.17 0.81 0.20 -0.55 8.46 8.75 2zc3D1 SER 183 HA -0.03 0.18 0.64 -0.75 4.49 4.53 2zc3D1 SER 183 HB2 -0.08 -0.05 0.08 -0.04 3.95 3.87 2zc3D1 SER 183 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 2zc3D1 PRO 184 HA -0.08 -0.04 0.29 -0.51 4.44 4.11 2zc3D1 PRO 184 HB2 -0.01 0.00 -0.16 -0.04 2.28 2.08 2zc3D1 PRO 184 HB3 -0.01 -0.05 -0.25 -0.04 2.02 1.67 2zc3D1 PRO 184 HG2 0.01 0.02 -0.18 -0.04 2.03 1.84 2zc3D1 PRO 184 HG3 0.00 0.15 -0.42 -0.04 2.03 1.72 2zc3D1 PRO 184 HD2 -0.01 0.10 0.02 -0.04 3.68 3.75 2zc3D1 PRO 184 HD3 -0.01 0.29 -0.36 -0.04 3.65 3.53 2zc3D1 ASN 185 H -0.08 0.11 0.02 -0.55 8.53 8.04 2zc3D1 ASN 185 HA -0.03 0.11 0.66 -0.75 4.76 4.75 2zc3D1 ASN 185 HB2 -0.05 0.08 -0.22 -0.04 2.88 2.64 2zc3D1 ASN 185 HB3 -0.07 0.16 -0.05 -0.04 2.79 2.79 2zc3D1 ASN 185 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.88 2zc3D1 ASN 185 HD22 -0.04 0.06 -0.03 -0.04 7.74 7.69 2zc3D1 ARG 186 H -0.03 0.21 0.06 -0.55 8.46 8.14 2zc3D1 ARG 186 HA -0.17 0.09 0.85 -0.75 4.34 4.36 2zc3D1 ARG 186 HB2 -0.07 -0.04 -0.03 -0.04 1.90 1.72 2zc3D1 ARG 186 HB3 -0.03 0.07 0.10 -0.04 1.80 1.89 2zc3D1 ARG 186 HG2 -0.19 -0.09 -0.07 -0.04 1.67 1.28 2zc3D1 ARG 186 HG3 -0.83 0.07 -0.24 -0.04 1.67 0.63 2zc3D1 ARG 186 HD2 -0.28 0.01 -0.40 -0.04 3.22 2.51 2zc3D1 ARG 186 HD3 -0.15 -0.05 -0.15 -0.04 3.22 2.83 2zc3D1 SER 187 H -0.29 0.61 0.22 -0.55 8.46 8.46 2zc3D1 SER 187 HA -0.12 0.12 0.86 -0.75 4.49 4.60 2zc3D1 SER 187 HB2 -0.11 0.01 -0.04 -0.04 3.95 3.77 2zc3D1 SER 187 HB3 -0.16 0.12 0.13 -0.04 3.93 3.98 2zc3D1 TYR 188 H 0.05 0.18 0.09 -0.55 8.29 8.06 2zc3D1 TYR 188 HA -0.08 0.52 1.06 -0.75 4.56 5.30 2zc3D1 TYR 188 HB2 -0.02 -0.05 0.23 -0.04 3.06 3.18 2zc3D1 TYR 188 HB3 -0.04 0.03 0.16 -0.04 2.98 3.10 2zc3D1 TYR 188 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.10 2zc3D1 TYR 188 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 2zc3D1 PRO 189 HA -0.01 0.04 0.22 -0.51 4.44 4.17 2zc3D1 PRO 189 HB2 -0.07 0.08 -0.05 -0.04 2.28 2.20 2zc3D1 PRO 189 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 2zc3D1 PRO 189 HG2 -0.09 0.06 -0.10 -0.04 2.03 1.86 2zc3D1 PRO 189 HG3 -0.08 -0.00 -0.06 -0.04 2.03 1.84 2zc3D1 PRO 189 HD2 -0.12 0.26 -0.01 -0.04 3.68 3.77 2zc3D1 PRO 189 HD3 -0.14 0.24 -0.32 -0.04 3.65 3.39 2zc3D1 ASN 190 H -0.08 0.16 -0.38 -0.55 8.53 7.68 2zc3D1 ASN 190 HA -0.01 0.12 0.44 -0.75 4.76 4.55 2zc3D1 ASN 190 HB2 -0.39 0.04 -0.04 -0.04 2.88 2.45 2zc3D1 ASN 190 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 2zc3D1 ASN 190 HD21 -0.47 0.05 -0.04 -0.04 7.03 6.53 2zc3D1 ASN 190 HD22 -0.94 -0.02 0.04 -0.04 7.74 6.78 2zc3D1 GLY 191 H 0.05 0.48 -0.29 -0.55 8.43 8.12 2zc3D1 GLY 191 HA2 0.05 0.04 0.31 -0.51 4.01 3.90 2zc3D1 GLY 191 HA3 0.05 -0.01 0.45 -0.51 4.01 3.99 2zc3D1 GLN 192 H 0.06 0.14 0.20 -0.55 8.47 8.32 2zc3D1 GLN 192 HA 0.05 -0.02 0.59 -0.75 4.36 4.23 2zc3D1 GLN 192 HB2 0.03 0.01 0.15 -0.04 2.15 2.29 2zc3D1 GLN 192 HB3 0.04 0.05 0.24 -0.04 2.02 2.31 2zc3D1 GLN 192 HG2 0.02 -0.07 -0.12 -0.04 2.40 2.19 2zc3D1 GLN 192 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2zc3D1 GLN 192 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2zc3D1 GLN 192 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.59 2zc3D1 PHE 193 H 0.13 0.16 0.03 -0.55 8.34 8.11 2zc3D1 PHE 193 HA 0.02 0.08 0.72 -0.75 4.62 4.68 2zc3D1 PHE 193 HB2 0.03 0.20 -0.56 -0.04 3.15 2.78 2zc3D1 PHE 193 HB3 0.04 0.04 -0.10 -0.04 3.06 3.00 2zc3D1 PHE 193 HD2 0.04 0.04 -0.12 -0.04 7.28 7.20 2zc3D1 PHE 193 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 2zc3D1 PHE 193 HZ 0.05 -0.05 -0.05 -0.04 7.32 7.23 2zc3D1 ALA 194 H -0.14 0.19 0.09 -0.55 8.40 8.00 2zc3D1 ALA 194 HA -0.03 0.01 0.33 -0.75 4.34 3.90 2zc3D1 ALA 194 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2zc3D1 SER 195 H 0.03 0.06 -0.20 -0.55 8.46 7.80 2zc3D1 SER 195 HA 0.02 0.24 0.09 -0.75 4.49 4.08 2zc3D1 SER 195 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2zc3D1 SER 195 HB3 -0.04 0.09 -0.03 -0.04 3.93 3.90 2zc3D1 SER 196 H 0.03 0.06 -0.04 -0.55 8.46 7.97 2zc3D1 SER 196 HA 0.01 0.10 0.40 -0.75 4.49 4.25 2zc3D1 SER 196 HB2 0.03 0.05 0.06 -0.04 3.95 4.04 2zc3D1 SER 196 HB3 0.02 -0.01 0.08 -0.04 3.93 3.99 2zc3D1 PHE 197 H 0.19 0.08 -0.18 -0.55 8.34 7.88 2zc3D1 PHE 197 HA 0.00 0.04 0.44 -0.75 4.62 4.34 2zc3D1 PHE 197 HB2 -0.01 -0.08 0.10 -0.04 3.15 3.11 2zc3D1 PHE 197 HB3 0.01 0.14 0.14 -0.04 3.06 3.31 2zc3D1 PHE 197 HD2 0.01 -0.00 0.00 -0.04 7.28 7.25 2zc3D1 PHE 197 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2zc3D1 PHE 197 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2zc3D1 ILE 198 H 0.12 0.52 -0.05 -0.55 8.25 8.29 2zc3D1 ILE 198 HA -0.08 -0.02 0.51 -0.75 4.18 3.85 2zc3D1 ILE 198 HB 0.06 0.12 0.08 -0.04 1.89 2.11 2zc3D1 ILE 198 HG12 0.22 0.11 0.05 -0.04 1.49 1.83 2zc3D1 ILE 198 HG13 0.26 0.05 -0.04 -0.04 1.21 1.45 2zc3D1 ILE 198 HG23 0.13 0.01 -0.12 -0.04 0.93 0.91 2zc3D1 ILE 198 HD13 0.13 -0.03 -0.07 -0.04 0.88 0.87 2zc3D1 GLY 199 H -0.02 0.54 -0.05 -0.55 8.43 8.36 2zc3D1 GLY 199 HA2 -0.03 0.02 0.16 -0.51 4.01 3.65 2zc3D1 GLY 199 HA3 -0.02 0.15 0.28 -0.51 4.01 3.90 2zc3D1 LEU 200 H -0.01 0.14 0.16 -0.55 8.37 8.11 2zc3D1 LEU 200 HA 0.07 0.23 0.93 -0.75 4.35 4.83 2zc3D1 LEU 200 HB2 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2zc3D1 LEU 200 HB3 0.02 0.08 -0.16 -0.04 1.64 1.55 2zc3D1 LEU 200 HG -0.11 -0.08 -0.39 -0.04 1.64 1.03 2zc3D1 LEU 200 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 2zc3D1 LEU 200 HD23 -0.28 0.06 -0.04 -0.04 0.89 0.59 2zc3D1 ALA 201 H 0.23 0.23 0.06 -0.55 8.40 8.37 2zc3D1 ALA 201 HA 0.03 0.23 0.62 -0.75 4.34 4.47 2zc3D1 ALA 201 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.26 2zc3D1 GLN 202 H 0.03 0.82 0.18 -0.55 8.47 8.95 2zc3D1 GLN 202 HA 0.05 0.15 0.92 -0.75 4.36 4.73 2zc3D1 GLN 202 HB2 0.03 0.06 0.00 -0.04 2.15 2.20 2zc3D1 GLN 202 HB3 0.04 0.12 0.02 -0.04 2.02 2.16 2zc3D1 GLN 202 HG2 0.03 0.01 -0.05 -0.04 2.40 2.36 2zc3D1 GLN 202 HG3 0.03 -0.11 -0.37 -0.04 2.39 1.91 2zc3D1 GLN 202 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2zc3D1 GLN 202 HE22 0.02 0.00 -0.02 -0.04 7.69 7.66 2zc3D1 LEU 203 H 0.03 0.11 0.12 -0.55 8.37 8.09 2zc3D1 LEU 203 HA 0.04 0.12 0.55 -0.75 4.35 4.31 2zc3D1 LEU 203 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2zc3D1 LEU 203 HB3 0.02 -0.06 0.16 -0.04 1.64 1.73 2zc3D1 LEU 203 HG 0.01 -0.04 -0.18 -0.04 1.64 1.38 2zc3D1 LEU 203 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2zc3D1 LEU 203 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2zc3D1 HIS 204 H 0.10 0.68 0.40 -0.55 8.41 9.04 2zc3D1 HIS 204 HA 0.01 0.12 0.82 -0.75 4.63 4.82 2zc3D1 HIS 204 HB2 0.01 0.04 -0.17 -0.04 3.26 3.09 2zc3D1 HIS 204 HB3 0.01 -0.02 -0.07 -0.04 3.20 3.08 2zc3D1 HIS 204 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 2zc3D1 HIS 204 HE1 0.01 -0.09 -0.06 -0.04 7.75 7.57 2zc3D1 GLU 205 H -0.45 0.16 0.11 -0.55 8.60 7.88 2zc3D1 GLU 205 HA -0.11 0.18 0.83 -0.75 4.29 4.44 2zc3D1 GLU 205 HB2 -0.12 -0.05 0.04 -0.04 2.09 1.92 2zc3D1 GLU 205 HB3 -0.19 -0.02 0.07 -0.04 1.99 1.81 2zc3D1 GLU 205 HG2 -0.07 0.13 -0.08 -0.04 2.34 2.27 2zc3D1 GLU 205 HG3 -0.05 0.05 -0.06 -0.04 2.34 2.24 2zc3D1 ASN 206 H -0.05 0.77 0.21 -0.55 8.53 8.91 2zc3D1 ASN 206 HA 0.00 0.15 0.64 -0.75 4.76 4.80 2zc3D1 ASN 206 HB2 0.02 -0.07 0.01 -0.04 2.88 2.80 2zc3D1 ASN 206 HB3 0.04 -0.11 0.11 -0.04 2.79 2.79 2zc3D1 ASN 206 HD21 0.07 -0.00 -0.32 -0.04 7.03 6.73 2zc3D1 ASN 206 HD22 0.04 -0.09 -0.34 -0.04 7.74 7.31 2zc3D1 GLU 207 H 0.03 0.15 0.14 -0.55 8.60 8.37 2zc3D1 GLU 207 HA -0.00 0.13 0.47 -0.75 4.29 4.13 2zc3D1 GLU 207 HB2 0.02 -0.05 0.17 -0.04 2.09 2.19 2zc3D1 GLU 207 HB3 0.01 0.05 -0.02 -0.04 1.99 2.00 2zc3D1 GLU 207 HG2 0.01 0.03 0.07 -0.04 2.34 2.42 2zc3D1 GLU 207 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40 2zc3D1 ASP 208 H 0.02 0.05 -0.13 -0.55 8.40 7.79 2zc3D1 ASP 208 HA 0.01 0.15 0.33 -0.75 4.63 4.37 2zc3D1 ASP 208 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 2zc3D1 ASP 208 HB3 0.02 0.00 0.08 -0.04 2.70 2.76 2zc3D1 GLY 209 H -0.01 0.35 -0.82 -0.55 8.43 7.40 2zc3D1 GLY 209 HA2 -0.02 0.07 0.26 -0.51 4.01 3.82 2zc3D1 GLY 209 HA3 -0.01 0.12 0.56 -0.51 4.01 4.17 2zc3D1 SER 210 H 0.02 -0.04 -0.46 -0.55 8.46 7.44 2zc3D1 SER 210 HA 0.04 0.11 0.58 -0.75 4.49 4.45 2zc3D1 SER 210 HB2 0.07 0.05 0.09 -0.04 3.95 4.12 2zc3D1 SER 210 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 2zc3D1 LYS 211 H 0.04 0.13 0.25 -0.55 8.42 8.30 2zc3D1 LYS 211 HA 0.01 0.30 1.07 -0.75 4.32 4.94 2zc3D1 LYS 211 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 2zc3D1 LYS 211 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2zc3D1 LYS 211 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 2zc3D1 LYS 211 HG3 -0.01 0.06 -0.34 -0.04 1.46 1.13 2zc3D1 LYS 211 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 2zc3D1 LYS 211 HD3 0.01 0.07 0.09 -0.04 1.68 1.81 2zc3D1 LYS 211 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2zc3D1 LYS 211 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2zc3D1 SER 212 H 0.05 0.66 0.37 -0.55 8.46 8.99 2zc3D1 SER 212 HA 0.04 0.07 0.61 -0.75 4.49 4.44 2zc3D1 SER 212 HB2 0.05 0.09 0.05 -0.04 3.95 4.10 2zc3D1 SER 212 HB3 0.06 0.05 -0.07 -0.04 3.93 3.93 2zc3D1 LEU 213 H 0.02 0.16 0.10 -0.55 8.37 8.10 2zc3D1 LEU 213 HA 0.03 0.25 0.63 -0.75 4.35 4.51 2zc3D1 LEU 213 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 2zc3D1 LEU 213 HB3 -0.01 -0.01 -0.19 -0.04 1.64 1.39 2zc3D1 LEU 213 HG -0.02 -0.08 -0.18 -0.04 1.64 1.32 2zc3D1 LEU 213 HD13 -0.06 0.01 -0.21 -0.04 0.93 0.63 2zc3D1 LEU 213 HD23 -0.01 0.01 -0.47 -0.04 0.89 0.39 2zc3D1 LEU 214 H 0.02 0.55 0.16 -0.55 8.37 8.56 2zc3D1 LEU 214 HA -0.02 0.12 0.77 -0.75 4.35 4.46 2zc3D1 LEU 214 HB2 -0.05 0.02 -0.26 -0.04 1.64 1.32 2zc3D1 LEU 214 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 2zc3D1 LEU 214 HG -0.10 0.18 -0.17 -0.04 1.64 1.51 2zc3D1 LEU 214 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.80 2zc3D1 LEU 214 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 2zc3D1 GLY 215 H -0.02 0.19 0.08 -0.55 8.43 8.13 2zc3D1 GLY 215 HA2 0.00 0.05 0.51 -0.51 4.01 4.06 2zc3D1 GLY 215 HA3 -0.02 0.26 -0.21 -0.51 4.01 3.53 2zc3D1 THR 216 H -0.00 0.50 0.40 -0.55 8.28 8.63 2zc3D1 THR 216 HA -0.02 0.23 0.95 -0.75 4.39 4.80 2zc3D1 THR 216 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 2zc3D1 THR 216 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.06 2zc3D1 SER 217 H -0.01 0.16 0.28 -0.55 8.46 8.34 2zc3D1 SER 217 HA -0.01 0.14 0.42 -0.75 4.49 4.28 2zc3D1 SER 217 HB2 -0.01 0.00 0.16 -0.04 3.95 4.07 2zc3D1 SER 217 HB3 -0.01 0.22 0.11 -0.04 3.93 4.21 2zc3D1 GLY 218 H -0.01 0.15 0.14 -0.55 8.43 8.17 2zc3D1 GLY 218 HA2 -0.04 0.10 0.32 -0.51 4.01 3.88 2zc3D1 GLY 218 HA3 -0.05 0.13 0.08 -0.51 4.01 3.66 2zc3D1 MET 219 H -0.16 0.50 0.18 -0.55 8.47 8.45 2zc3D1 MET 219 HA -0.12 -0.01 0.51 -0.75 4.52 4.15 2zc3D1 MET 219 HB2 -0.12 0.16 0.25 -0.04 2.15 2.40 2zc3D1 MET 219 HB3 -0.10 -0.03 -0.00 -0.04 2.03 1.86 2zc3D1 MET 219 HG2 -0.26 -0.05 0.06 -0.04 2.63 2.34 2zc3D1 MET 219 HG3 -0.49 0.18 0.12 -0.04 2.56 2.33 2zc3D1 MET 219 HE3 -0.40 -0.01 -0.06 -0.04 2.10 1.59 2zc3D1 GLU 220 H -0.03 0.52 0.04 -0.55 8.60 8.58 2zc3D1 GLU 220 HA -0.02 0.06 0.20 -0.75 4.29 3.78 2zc3D1 GLU 220 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 2zc3D1 GLU 220 HB3 0.02 -0.07 -0.26 -0.04 1.99 1.64 2zc3D1 GLU 220 HG2 0.04 0.16 -0.09 -0.04 2.34 2.41 2zc3D1 GLU 220 HG3 0.11 -0.02 -0.61 -0.04 2.34 1.78 2zc3D1 SER 221 H -0.02 0.29 -0.53 -0.55 8.46 7.65 2zc3D1 SER 221 HA -0.02 0.15 0.67 -0.75 4.49 4.53 2zc3D1 SER 221 HB2 -0.02 0.08 -0.23 -0.04 3.95 3.74 2zc3D1 SER 221 HB3 -0.02 -0.13 -0.75 -0.04 3.93 2.98 2zc3D1 SER 222 H -0.04 0.41 -0.15 -0.55 8.46 8.14 2zc3D1 SER 222 HA -0.02 0.04 0.37 -0.75 4.49 4.13 2zc3D1 SER 222 HB2 -0.05 0.02 0.13 -0.04 3.95 4.00 2zc3D1 SER 222 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.85 2zc3D1 LEU 223 H -0.04 0.82 -0.12 -0.55 8.37 8.48 2zc3D1 LEU 223 HA -0.02 0.12 0.76 -0.75 4.35 4.46 2zc3D1 LEU 223 HB2 -0.03 0.10 0.03 -0.04 1.64 1.69 2zc3D1 LEU 223 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.65 2zc3D1 LEU 223 HG -0.05 -0.03 -0.03 -0.04 1.64 1.49 2zc3D1 LEU 223 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2zc3D1 LEU 223 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2zc3D1 ASN 224 H -0.02 0.42 -0.62 -0.55 8.53 7.76 2zc3D1 ASN 224 HA -0.02 0.11 0.37 -0.75 4.76 4.47 2zc3D1 ASN 224 HB2 -0.02 0.15 0.25 -0.04 2.88 3.21 2zc3D1 ASN 224 HB3 -0.02 -0.04 0.14 -0.04 2.79 2.83 2zc3D1 ASN 224 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2zc3D1 ASN 224 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 2zc3D1 SER 225 H -0.01 0.18 -0.03 -0.55 8.46 8.05 2zc3D1 SER 225 HA -0.01 0.07 0.40 -0.75 4.49 4.19 2zc3D1 SER 225 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 2zc3D1 SER 225 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2zc3D1 ILE 226 H -0.01 0.07 -0.51 -0.55 8.25 7.25 2zc3D1 ILE 226 HA -0.01 0.04 0.40 -0.75 4.18 3.86 2zc3D1 ILE 226 HB -0.01 0.15 0.09 -0.04 1.89 2.08 2zc3D1 ILE 226 HG12 -0.00 0.01 -0.00 -0.04 1.49 1.45 2zc3D1 ILE 226 HG13 -0.01 -0.10 -0.04 -0.04 1.21 1.02 2zc3D1 ILE 226 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2zc3D1 ILE 226 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2zc3D1 LEU 227 H -0.02 0.45 0.02 -0.55 8.37 8.27 2zc3D1 LEU 227 HA -0.02 0.02 0.44 -0.75 4.35 4.03 2zc3D1 LEU 227 HB2 -0.02 0.07 0.10 -0.04 1.64 1.74 2zc3D1 LEU 227 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.53 2zc3D1 LEU 227 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2zc3D1 LEU 227 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2zc3D1 LEU 227 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 2zc3D1 ALA 228 H -0.01 0.49 -0.14 -0.55 8.40 8.18 2zc3D1 ALA 228 HA -0.01 -0.01 0.33 -0.75 4.34 3.89 2zc3D1 ALA 228 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2zc3D1 GLY 229 H -0.00 0.22 -0.03 -0.55 8.43 8.07 2zc3D1 GLY 229 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2zc3D1 GLY 229 HA3 0.00 0.12 0.59 -0.51 4.01 4.22 2zc3D1 THR 230 H 0.01 0.18 0.13 -0.55 8.28 8.06 2zc3D1 THR 230 HA 0.01 0.17 0.95 -0.75 4.39 4.76 2zc3D1 THR 230 HB 0.01 -0.02 0.03 -0.04 4.32 4.31 2zc3D1 THR 230 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2zc3D1 ASP 231 H 0.02 0.16 0.13 -0.55 8.40 8.16 2zc3D1 ASP 231 HA 0.03 -0.01 0.58 -0.75 4.63 4.47 2zc3D1 ASP 231 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2zc3D1 ASP 231 HB3 0.04 0.03 -0.02 -0.04 2.70 2.71 2zc3D1 GLY 232 H 0.03 0.11 0.08 -0.55 8.43 8.10 2zc3D1 GLY 232 HA2 0.02 0.21 0.58 -0.51 4.01 4.30 2zc3D1 GLY 232 HA3 0.02 0.07 0.17 -0.51 4.01 3.76