============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 27 0.900 108.090 114.559 52.514 -99.200 -91.000 PHE 29 1.000 116.629 112.235 45.724 -99.200 -91.000 PHE 30 1.000 113.715 109.676 50.376 -99.200 -91.000 HIS 33 0.900 106.029 109.885 44.532 -99.200 -91.000 TYR 46 0.840 122.118 110.500 43.225 -99.200 -91.000 TYR 49 0.840 120.300 105.146 32.902 -99.200 -91.000 PHE 61 1.000 116.239 101.997 41.409 -99.200 -91.000 TYR 65 0.840 113.728 106.724 45.464 -99.200 -91.000 HIS 76 0.900 102.669 115.199 59.667 -99.200 -91.000 PHE 84 1.000 110.928 110.434 67.300 -99.200 -91.000 PHE 86 1.000 115.986 114.717 75.724 -99.200 -91.000 PHE 89 1.000 120.925 105.467 69.688 -99.200 -91.000 PHE 97 1.000 113.770 107.898 56.359 -99.200 -91.000 PHE 100 1.000 116.268 102.536 48.996 -99.200 -91.000 PHE 101 1.000 119.336 112.954 50.107 -99.200 -91.000 PHE 106 1.000 130.094 105.578 41.421 -99.200 -91.000 TYR 118 0.840 114.872 100.447 53.122 -99.200 -91.000 PHE 128 1.000 110.365 107.044 61.666 -99.200 -91.000 PHE 135 1.000 110.696 107.789 77.576 -99.200 -91.000 TYR 136 0.840 110.432 110.041 72.617 -99.200 -91.000 TYR 145 0.840 116.849 109.099 74.182 -99.200 -91.000 TYR 148 0.840 112.432 104.640 76.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3vA1 LYS 21 HA 0.02 -0.01 0.21 -0.75 4.32 3.78 2g3vA1 LYS 21 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.84 2g3vA1 LYS 21 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 2g3vA1 LYS 21 HG2 0.05 -0.03 0.07 -0.04 1.46 1.51 2g3vA1 LYS 21 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.32 2g3vA1 LYS 21 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 2g3vA1 LYS 21 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 2g3vA1 LYS 21 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2g3vA1 LYS 21 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 2g3vA1 LEU 22 H 0.08 0.27 0.04 -0.55 8.37 8.21 2g3vA1 LEU 22 HA 0.07 0.04 0.72 -0.75 4.35 4.43 2g3vA1 LEU 22 HB2 0.20 0.10 0.20 -0.04 1.64 2.11 2g3vA1 LEU 22 HB3 0.19 -0.12 0.19 -0.04 1.64 1.85 2g3vA1 LEU 22 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 2g3vA1 LEU 22 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 2g3vA1 LEU 22 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 2g3vA1 ILE 23 H 0.02 0.53 -0.12 -0.55 8.25 8.13 2g3vA1 ILE 23 HA -0.06 0.16 0.58 -0.75 4.18 4.11 2g3vA1 ILE 23 HB -0.01 0.01 -0.04 -0.04 1.89 1.81 2g3vA1 ILE 23 HG12 -0.04 0.06 -0.09 -0.04 1.49 1.37 2g3vA1 ILE 23 HG13 -0.00 -0.03 -0.26 -0.04 1.21 0.87 2g3vA1 ILE 23 HG23 -0.04 0.02 0.05 -0.04 0.93 0.92 2g3vA1 ILE 23 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2g3vA1 GLU 24 H 0.04 0.07 -0.15 -0.55 8.60 8.02 2g3vA1 GLU 24 HA 0.02 0.14 0.36 -0.75 4.29 4.05 2g3vA1 GLU 24 HB2 0.06 -0.10 0.08 -0.04 2.09 2.09 2g3vA1 GLU 24 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 2g3vA1 GLU 24 HG2 0.03 0.01 0.08 -0.04 2.34 2.41 2g3vA1 GLU 24 HG3 0.03 0.04 0.03 -0.04 2.34 2.41 2g3vA1 SER 25 H 0.10 0.12 -0.17 -0.55 8.46 7.96 2g3vA1 SER 25 HA 0.11 0.04 0.32 -0.75 4.49 4.21 2g3vA1 SER 25 HB2 0.35 -0.05 0.02 -0.04 3.95 4.23 2g3vA1 SER 25 HB3 0.19 0.02 0.07 -0.04 3.93 4.16 2g3vA1 LEU 26 H -0.01 0.09 -0.78 -0.55 8.37 7.12 2g3vA1 LEU 26 HA -0.18 0.01 0.57 -0.75 4.35 4.00 2g3vA1 LEU 26 HB2 -0.16 -0.07 0.23 -0.04 1.64 1.60 2g3vA1 LEU 26 HB3 -0.24 0.04 0.23 -0.04 1.64 1.63 2g3vA1 LEU 26 HG -0.86 0.04 0.01 -0.04 1.64 0.79 2g3vA1 LEU 26 HD13 -0.44 0.01 -0.10 -0.04 0.93 0.36 2g3vA1 LEU 26 HD23 -1.23 -0.02 -0.05 -0.04 0.89 -0.45 2g3vA1 GLN 27 H 0.01 -0.08 -0.51 -0.55 8.47 7.34 2g3vA1 GLN 27 HA -0.01 0.08 0.62 -0.75 4.36 4.30 2g3vA1 GLN 27 HB2 -0.00 0.36 -0.11 -0.04 2.15 2.35 2g3vA1 GLN 27 HB3 0.01 -0.08 -0.01 -0.04 2.02 1.90 2g3vA1 GLN 27 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.29 2g3vA1 GLN 27 HG3 -0.00 -0.08 0.16 -0.04 2.39 2.42 2g3vA1 GLN 27 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 2g3vA1 GLN 27 HE22 -0.01 -0.09 -0.04 -0.04 7.69 7.51 2g3vA1 GLU 28 H 0.03 -0.02 0.17 -0.55 8.60 8.24 2g3vA1 GLU 28 HA 0.03 0.18 0.72 -0.75 4.29 4.47 2g3vA1 GLU 28 HB2 0.02 -0.02 0.14 -0.04 2.09 2.20 2g3vA1 GLU 28 HB3 0.02 0.04 -0.19 -0.04 1.99 1.82 2g3vA1 GLU 28 HG2 0.04 -0.05 -0.21 -0.04 2.34 2.08 2g3vA1 GLU 28 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.26 2g3vA1 ASN 29 H 0.05 0.08 0.22 -0.55 8.53 8.34 2g3vA1 ASN 29 HA 0.07 0.06 0.63 -0.75 4.76 4.77 2g3vA1 ASN 29 HB2 0.15 -0.23 0.18 -0.04 2.88 2.94 2g3vA1 ASN 29 HB3 0.14 0.33 0.25 -0.04 2.79 3.47 2g3vA1 ASN 29 HD21 0.11 0.01 -0.02 -0.04 7.03 7.09 2g3vA1 ASN 29 HD22 0.06 -0.07 0.15 -0.04 7.74 7.84 2g3vA1 GLU 30 H 0.05 0.06 0.22 -0.55 8.60 8.39 2g3vA1 GLU 30 HA 0.03 0.17 0.79 -0.75 4.29 4.53 2g3vA1 GLU 30 HB2 -0.01 -0.11 0.24 -0.04 2.09 2.16 2g3vA1 GLU 30 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 2g3vA1 GLU 30 HG2 0.02 -0.14 0.15 -0.04 2.34 2.34 2g3vA1 GLU 30 HG3 -0.00 0.18 0.02 -0.04 2.34 2.50 2g3vA1 LEU 31 H -0.05 0.10 0.17 -0.55 8.37 8.05 2g3vA1 LEU 31 HA -0.20 0.14 0.59 -0.75 4.35 4.13 2g3vA1 LEU 31 HB2 -0.12 -0.07 0.09 -0.04 1.64 1.50 2g3vA1 LEU 31 HB3 -0.25 0.17 0.01 -0.04 1.64 1.52 2g3vA1 LEU 31 HG -0.13 -0.14 0.03 -0.04 1.64 1.35 2g3vA1 LEU 31 HD13 -0.13 0.01 0.03 -0.04 0.93 0.81 2g3vA1 LEU 31 HD23 -0.78 0.03 -0.05 -0.04 0.89 0.05 2g3vA1 LEU 32 H -0.22 0.69 0.31 -0.55 8.37 8.60 2g3vA1 LEU 32 HA -0.05 0.02 0.71 -0.75 4.35 4.27 2g3vA1 LEU 32 HB2 -0.10 0.26 -0.01 -0.04 1.64 1.75 2g3vA1 LEU 32 HB3 -0.05 -0.02 -0.18 -0.04 1.64 1.35 2g3vA1 LEU 32 HG -0.03 -0.33 -0.78 -0.04 1.64 0.46 2g3vA1 LEU 32 HD13 -0.02 0.06 -0.30 -0.04 0.93 0.62 2g3vA1 LEU 32 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.60 2g3vA1 ASN 33 H -0.04 0.09 0.13 -0.55 8.53 8.16 2g3vA1 ASN 33 HA -0.06 0.18 0.57 -0.75 4.76 4.70 2g3vA1 ASN 33 HB2 -0.03 -0.00 0.13 -0.04 2.88 2.94 2g3vA1 ASN 33 HB3 -0.04 0.09 0.10 -0.04 2.79 2.91 2g3vA1 ASN 33 HD21 -0.02 0.04 0.05 -0.04 7.03 7.06 2g3vA1 ASN 33 HD22 -0.02 0.09 0.07 -0.04 7.74 7.84 2g3vA1 THR 34 H -0.04 0.18 0.16 -0.55 8.28 8.04 2g3vA1 THR 34 HA -0.03 0.17 0.34 -0.75 4.39 4.12 2g3vA1 THR 34 HB -0.02 -0.08 0.12 -0.04 4.32 4.30 2g3vA1 THR 34 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 2g3vA1 ASP 35 H -0.02 0.06 -0.20 -0.55 8.40 7.69 2g3vA1 ASP 35 HA -0.02 0.12 0.50 -0.75 4.63 4.48 2g3vA1 ASP 35 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 2g3vA1 ASP 35 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.67 2g3vA1 GLU 36 H -0.02 0.14 -0.11 -0.55 8.60 8.06 2g3vA1 GLU 36 HA -0.01 0.07 0.45 -0.75 4.29 4.04 2g3vA1 GLU 36 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 2g3vA1 GLU 36 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2g3vA1 GLU 36 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2g3vA1 GLU 36 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.26 2g3vA1 LYS 37 H -0.03 0.44 -0.36 -0.55 8.42 7.92 2g3vA1 LYS 37 HA -0.02 0.08 0.40 -0.75 4.32 4.02 2g3vA1 LYS 37 HB2 -0.03 0.02 -0.09 -0.04 1.87 1.73 2g3vA1 LYS 37 HB3 -0.02 0.12 0.11 -0.04 1.79 1.95 2g3vA1 LYS 37 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.20 2g3vA1 LYS 37 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2g3vA1 LYS 37 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.63 2g3vA1 LYS 37 HD3 -0.02 -0.11 -0.02 -0.04 1.68 1.49 2g3vA1 LYS 37 HE2 0.02 0.20 0.03 -0.04 2.99 3.19 2g3vA1 LYS 37 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2g3vA1 LYS 38 H -0.02 0.44 -0.01 -0.55 8.42 8.28 2g3vA1 LYS 38 HA -0.02 0.04 0.37 -0.75 4.32 3.96 2g3vA1 LYS 38 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2g3vA1 LYS 38 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 2g3vA1 LYS 38 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2g3vA1 LYS 38 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.20 2g3vA1 LYS 38 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2g3vA1 LYS 38 HD3 -0.03 -0.05 0.10 -0.04 1.68 1.66 2g3vA1 LYS 38 HE2 -0.02 0.03 0.02 -0.04 2.99 2.97 2g3vA1 LYS 38 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2g3vA1 LYS 39 H -0.02 0.44 -0.38 -0.55 8.42 7.90 2g3vA1 LYS 39 HA -0.02 -0.02 0.38 -0.75 4.32 3.91 2g3vA1 LYS 39 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 2g3vA1 LYS 39 HB3 -0.01 0.24 0.14 -0.04 1.79 2.12 2g3vA1 LYS 39 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.31 2g3vA1 LYS 39 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2g3vA1 LYS 39 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 2g3vA1 LYS 39 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2g3vA1 LYS 39 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2g3vA1 LYS 39 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2g3vA1 ILE 40 H -0.01 0.43 -0.28 -0.55 8.25 7.84 2g3vA1 ILE 40 HA -0.01 -0.01 0.45 -0.75 4.18 3.85 2g3vA1 ILE 40 HB -0.01 0.22 0.19 -0.04 1.89 2.24 2g3vA1 ILE 40 HG12 -0.01 0.29 0.19 -0.04 1.49 1.92 2g3vA1 ILE 40 HG13 -0.01 -0.05 0.02 -0.04 1.21 1.14 2g3vA1 ILE 40 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 2g3vA1 ILE 40 HD13 0.01 -0.05 0.01 -0.04 0.88 0.81 2g3vA1 ILE 41 H -0.03 0.46 -0.01 -0.55 8.25 8.12 2g3vA1 ILE 41 HA -0.06 0.04 0.40 -0.75 4.18 3.82 2g3vA1 ILE 41 HB -0.04 0.01 0.15 -0.04 1.89 1.97 2g3vA1 ILE 41 HG12 -0.03 0.02 0.01 -0.04 1.49 1.45 2g3vA1 ILE 41 HG13 -0.02 0.18 0.02 -0.04 1.21 1.34 2g3vA1 ILE 41 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2g3vA1 ILE 41 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2g3vA1 ASP 42 H -0.04 0.73 -0.06 -0.55 8.40 8.48 2g3vA1 ASP 42 HA -0.06 0.02 0.47 -0.75 4.63 4.30 2g3vA1 ASP 42 HB2 -0.03 0.10 0.10 -0.04 2.71 2.83 2g3vA1 ASP 42 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.60 2g3vA1 GLN 43 H -0.05 0.41 -0.31 -0.55 8.47 7.97 2g3vA1 GLN 43 HA -0.10 -0.02 0.44 -0.75 4.36 3.93 2g3vA1 GLN 43 HB2 -0.04 0.21 0.26 -0.04 2.15 2.53 2g3vA1 GLN 43 HB3 -0.06 -0.01 -0.03 -0.04 2.02 1.88 2g3vA1 GLN 43 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 2g3vA1 GLN 43 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2g3vA1 GLN 43 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.93 2g3vA1 GLN 43 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 2g3vA1 ILE 44 H -0.10 0.39 -0.13 -0.55 8.25 7.86 2g3vA1 ILE 44 HA -0.21 0.03 0.48 -0.75 4.18 3.73 2g3vA1 ILE 44 HB -0.13 0.08 0.15 -0.04 1.89 1.95 2g3vA1 ILE 44 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 2g3vA1 ILE 44 HG13 -0.06 0.20 0.05 -0.04 1.21 1.36 2g3vA1 ILE 44 HG23 -0.23 -0.01 -0.05 -0.04 0.93 0.60 2g3vA1 ILE 44 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 2g3vA1 LYS 45 H -0.13 0.37 -0.19 -0.55 8.42 7.92 2g3vA1 LYS 45 HA -0.13 0.04 0.43 -0.75 4.32 3.91 2g3vA1 LYS 45 HB2 -0.12 0.00 0.10 -0.04 1.87 1.82 2g3vA1 LYS 45 HB3 -0.09 0.06 0.18 -0.04 1.79 1.90 2g3vA1 LYS 45 HG2 -0.07 -0.08 -0.04 -0.04 1.46 1.24 2g3vA1 LYS 45 HG3 -0.06 -0.02 -0.26 -0.04 1.46 1.08 2g3vA1 LYS 45 HD2 -0.13 0.04 0.05 -0.04 1.69 1.61 2g3vA1 LYS 45 HD3 -0.15 -0.00 -0.00 -0.04 1.68 1.48 2g3vA1 LYS 45 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2g3vA1 LYS 45 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2g3vA1 THR 46 H -0.14 0.59 -0.11 -0.55 8.28 8.07 2g3vA1 THR 46 HA -0.07 -0.04 0.32 -0.75 4.39 3.85 2g3vA1 THR 46 HB -0.20 0.13 0.15 -0.04 4.32 4.37 2g3vA1 THR 46 HG23 0.02 -0.03 0.07 -0.04 1.22 1.23 2g3vA1 HIS 48 HA -0.06 -0.07 0.34 -0.75 4.63 4.09 2g3vA1 HIS 48 HB2 -0.15 0.03 0.17 -0.04 3.26 3.26 2g3vA1 HIS 48 HB3 -0.15 0.05 0.16 -0.04 3.20 3.23 2g3vA1 HIS 48 HD2 -0.05 0.00 -0.35 -0.04 6.97 6.52 2g3vA1 HIS 48 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 2g3vA1 ASP 49 H -0.03 0.58 -0.76 -0.55 8.40 7.64 2g3vA1 ASP 49 HA -0.03 0.02 0.55 -0.75 4.63 4.42 2g3vA1 ASP 49 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 2g3vA1 ASP 49 HB3 0.01 -0.12 0.05 -0.04 2.70 2.60 2g3vA1 PHE 50 H -0.02 0.51 0.37 -0.55 8.34 8.65 2g3vA1 PHE 50 HA -0.07 -0.03 0.40 -0.75 4.62 4.17 2g3vA1 PHE 50 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 2g3vA1 PHE 50 HB3 -0.29 0.01 0.02 -0.04 3.06 2.76 2g3vA1 PHE 50 HD2 0.17 -0.04 -0.07 -0.04 7.28 7.30 2g3vA1 PHE 50 HE2 0.10 0.11 0.01 -0.04 7.38 7.56 2g3vA1 PHE 50 HZ -0.35 -0.01 -0.06 -0.04 7.32 6.87 2g3vA1 PHE 51 H -0.22 0.15 -0.23 -0.55 8.34 7.49 2g3vA1 PHE 51 HA -0.22 0.05 0.33 -0.75 4.62 4.02 2g3vA1 PHE 51 HB2 -0.05 0.10 0.06 -0.04 3.15 3.21 2g3vA1 PHE 51 HB3 0.13 0.06 0.02 -0.04 3.06 3.24 2g3vA1 PHE 51 HD2 0.24 0.04 -0.17 -0.04 7.28 7.35 2g3vA1 PHE 51 HE2 0.40 0.06 -0.17 -0.04 7.38 7.63 2g3vA1 PHE 51 HZ 0.44 0.00 -0.11 -0.04 7.32 7.62 2g3vA1 LYS 52 H -0.15 0.45 -0.21 -0.55 8.42 7.95 2g3vA1 LYS 52 HA -0.50 0.01 0.38 -0.75 4.32 3.46 2g3vA1 LYS 52 HB2 -0.21 0.02 0.14 -0.04 1.87 1.78 2g3vA1 LYS 52 HB3 -0.18 0.10 0.19 -0.04 1.79 1.86 2g3vA1 LYS 52 HG2 -0.15 -0.04 -0.29 -0.04 1.46 0.95 2g3vA1 LYS 52 HG3 -0.12 -0.05 0.01 -0.04 1.46 1.27 2g3vA1 LYS 52 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2g3vA1 LYS 52 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 2g3vA1 LYS 52 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2g3vA1 LYS 52 HE3 -0.03 0.11 0.00 -0.04 2.99 3.03 2g3vA1 GLN 53 H -0.24 0.56 -0.31 -0.55 8.47 7.93 2g3vA1 GLN 53 HA -0.21 -0.09 0.28 -0.75 4.36 3.59 2g3vA1 GLN 53 HB2 -0.20 0.25 0.22 -0.04 2.15 2.38 2g3vA1 GLN 53 HB3 -0.21 -0.13 0.13 -0.04 2.02 1.77 2g3vA1 GLN 53 HG2 -0.09 0.05 0.01 -0.04 2.40 2.33 2g3vA1 GLN 53 HG3 -0.05 -0.05 0.01 -0.04 2.39 2.26 2g3vA1 GLN 53 HE21 -0.05 -0.10 0.01 -0.04 6.97 6.80 2g3vA1 GLN 53 HE22 -0.05 0.03 0.01 -0.04 7.69 7.65 2g3vA1 HIS 55 HA -0.01 -0.13 0.30 -0.75 4.63 4.03 2g3vA1 HIS 55 HB2 0.01 -0.10 0.07 -0.04 3.26 3.21 2g3vA1 HIS 55 HB3 0.04 0.06 0.11 -0.04 3.20 3.37 2g3vA1 HIS 55 HD2 0.04 0.05 -0.41 -0.04 6.97 6.61 2g3vA1 HIS 55 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.59 2g3vA1 THR 56 H -0.34 0.53 -0.59 -0.55 8.28 7.34 2g3vA1 THR 56 HA 0.11 0.06 0.66 -0.75 4.39 4.47 2g3vA1 THR 56 HB -0.16 0.09 0.02 -0.04 4.32 4.23 2g3vA1 THR 56 HG23 -0.01 -0.06 -0.06 -0.04 1.22 1.05 2g3vA1 ASN 57 H -0.12 0.52 0.03 -0.55 8.53 8.41 2g3vA1 ASN 57 HA -0.04 0.05 0.89 -0.75 4.76 4.91 2g3vA1 ASN 57 HB2 -0.10 0.08 0.11 -0.04 2.88 2.93 2g3vA1 ASN 57 HB3 -0.11 0.06 0.20 -0.04 2.79 2.90 2g3vA1 ASN 57 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.95 2g3vA1 ASN 57 HD22 -0.05 0.09 0.01 -0.04 7.74 7.75 2g3vA1 LYS 58 H -0.02 0.14 0.18 -0.55 8.42 8.16 2g3vA1 LYS 58 HA -0.01 0.24 0.68 -0.75 4.32 4.47 2g3vA1 LYS 58 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 2g3vA1 LYS 58 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.77 2g3vA1 LYS 58 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2g3vA1 LYS 58 HG3 0.01 0.00 0.08 -0.04 1.46 1.52 2g3vA1 LYS 58 HD2 0.02 0.09 -0.02 -0.04 1.69 1.73 2g3vA1 LYS 58 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2g3vA1 LYS 58 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2g3vA1 LYS 58 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2g3vA1 GLY 59 H -0.02 0.09 0.11 -0.55 8.43 8.06 2g3vA1 GLY 59 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 2g3vA1 GLY 59 HA3 -0.03 0.07 0.32 -0.51 4.01 3.86 2g3vA1 ALA 60 H -0.06 0.01 -0.35 -0.55 8.40 7.46 2g3vA1 ALA 60 HA -0.07 0.04 0.31 -0.75 4.34 3.86 2g3vA1 ALA 60 HB3 -0.13 0.09 0.06 -0.04 1.41 1.38 2g3vA1 LEU 61 H -0.10 0.32 -0.32 -0.55 8.37 7.72 2g3vA1 LEU 61 HA -0.22 0.12 0.39 -0.75 4.35 3.89 2g3vA1 LEU 61 HB2 -0.12 0.19 0.04 -0.04 1.64 1.70 2g3vA1 LEU 61 HB3 -0.05 0.01 0.15 -0.04 1.64 1.71 2g3vA1 LEU 61 HG -0.02 -0.09 -0.30 -0.04 1.64 1.18 2g3vA1 LEU 61 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 2g3vA1 LEU 61 HD23 0.08 0.00 0.03 -0.04 0.89 0.96 2g3vA1 ASP 62 H -0.03 0.49 -0.13 -0.55 8.40 8.17 2g3vA1 ASP 62 HA 0.07 0.04 0.47 -0.75 4.63 4.45 2g3vA1 ASP 62 HB2 0.05 -0.00 0.11 -0.04 2.71 2.83 2g3vA1 ASP 62 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 2g3vA1 LYS 63 H -0.06 0.53 -0.21 -0.55 8.42 8.13 2g3vA1 LYS 63 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 2g3vA1 LYS 63 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 2g3vA1 LYS 63 HB3 -0.06 0.14 0.12 -0.04 1.79 1.95 2g3vA1 LYS 63 HG2 -0.02 0.04 -0.25 -0.04 1.46 1.19 2g3vA1 LYS 63 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 2g3vA1 LYS 63 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 2g3vA1 LYS 63 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2g3vA1 LYS 63 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2g3vA1 LYS 63 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2g3vA1 VAL 64 H -0.12 0.40 -0.29 -0.55 8.24 7.68 2g3vA1 VAL 64 HA -0.14 0.05 0.52 -0.75 4.13 3.81 2g3vA1 VAL 64 HB -0.26 0.09 0.11 -0.04 2.12 2.01 2g3vA1 VAL 64 HG13 -0.75 0.00 -0.13 -0.04 0.97 0.05 2g3vA1 VAL 64 HG23 -0.11 0.05 0.00 -0.04 0.95 0.85 2g3vA1 LEU 65 H -0.09 0.40 -0.17 -0.55 8.37 7.97 2g3vA1 LEU 65 HA -0.03 0.10 0.39 -0.75 4.35 4.06 2g3vA1 LEU 65 HB2 0.13 0.06 0.17 -0.04 1.64 1.96 2g3vA1 LEU 65 HB3 0.17 -0.09 0.01 -0.04 1.64 1.70 2g3vA1 LEU 65 HG -0.26 0.18 0.06 -0.04 1.64 1.58 2g3vA1 LEU 65 HD13 -0.21 -0.05 -0.07 -0.04 0.93 0.56 2g3vA1 LEU 65 HD23 -0.71 0.00 -0.04 -0.04 0.89 0.11 2g3vA1 ARG 66 H -0.07 0.36 -0.30 -0.55 8.46 7.90 2g3vA1 ARG 66 HA -0.13 -0.04 0.47 -0.75 4.34 3.89 2g3vA1 ARG 66 HB2 -0.20 0.12 0.08 -0.04 1.90 1.86 2g3vA1 ARG 66 HB3 -0.27 -0.06 0.01 -0.04 1.80 1.45 2g3vA1 ARG 66 HG2 -1.93 -0.11 0.01 -0.04 1.67 -0.40 2g3vA1 ARG 66 HG3 -0.77 0.24 0.06 -0.04 1.67 1.16 2g3vA1 ARG 66 HD2 -0.26 0.02 -0.03 -0.04 3.22 2.90 2g3vA1 ARG 66 HD3 -0.36 -0.04 -0.01 -0.04 3.22 2.77 2g3vA1 ASN 67 H 0.07 0.25 -0.34 -0.55 8.53 7.96 2g3vA1 ASN 67 HA 0.06 0.14 0.84 -0.75 4.76 5.05 2g3vA1 ASN 67 HB2 0.20 0.11 0.09 -0.04 2.88 3.24 2g3vA1 ASN 67 HB3 0.10 -0.05 0.06 -0.04 2.79 2.86 2g3vA1 ASN 67 HD21 -0.02 -0.14 -0.01 -0.04 7.03 6.83 2g3vA1 ASN 67 HD22 0.02 0.41 0.10 -0.04 7.74 8.23 2g3vA1 TYR 68 H 0.30 0.27 -0.23 -0.55 8.29 8.08 2g3vA1 TYR 68 HA 0.05 0.17 0.80 -0.75 4.56 4.83 2g3vA1 TYR 68 HB2 0.07 0.05 0.04 -0.04 3.06 3.18 2g3vA1 TYR 68 HB3 0.09 0.10 0.03 -0.04 2.98 3.15 2g3vA1 TYR 68 HD2 0.02 -0.05 -0.32 -0.04 7.15 6.76 2g3vA1 TYR 68 HE2 -0.16 0.11 -0.12 -0.04 6.85 6.64 2g3vA1 LYS 70 HA -0.08 -0.01 0.06 -0.75 4.32 3.54 2g3vA1 LYS 70 HB2 -0.65 0.47 0.26 -0.04 1.87 1.91 2g3vA1 LYS 70 HB3 -0.21 -0.16 0.06 -0.04 1.79 1.44 2g3vA1 LYS 70 HG2 -0.19 -0.14 -0.04 -0.04 1.46 1.05 2g3vA1 LYS 70 HG3 -0.90 0.00 0.05 -0.04 1.46 0.57 2g3vA1 LYS 70 HD2 -0.20 -0.09 -0.00 -0.04 1.69 1.36 2g3vA1 LYS 70 HD3 -0.21 -0.11 0.01 -0.04 1.68 1.33 2g3vA1 LYS 70 HE2 -0.47 0.40 0.16 -0.04 2.99 3.05 2g3vA1 LYS 70 HE3 -0.23 -0.08 0.06 -0.04 2.99 2.70 2g3vA1 ASP 71 H 0.03 0.31 0.04 -0.55 8.40 8.23 2g3vA1 ASP 71 HA 0.08 0.12 0.94 -0.75 4.63 5.02 2g3vA1 ASP 71 HB2 0.00 0.09 -0.06 -0.04 2.71 2.71 2g3vA1 ASP 71 HB3 0.02 -0.01 0.18 -0.04 2.70 2.84 2g3vA1 TYR 72 H 0.22 0.27 0.06 -0.55 8.29 8.29 2g3vA1 TYR 72 HA 0.05 0.17 0.44 -0.75 4.56 4.47 2g3vA1 TYR 72 HB2 0.05 0.27 0.08 -0.04 3.06 3.41 2g3vA1 TYR 72 HB3 0.04 -0.08 0.16 -0.04 2.98 3.06 2g3vA1 TYR 72 HD2 0.01 0.01 -0.25 -0.04 7.15 6.88 2g3vA1 TYR 72 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 2g3vA1 ARG 73 H 0.17 0.12 -0.05 -0.55 8.46 8.15 2g3vA1 ARG 73 HA -0.03 0.06 0.33 -0.75 4.34 3.94 2g3vA1 ARG 73 HB2 0.08 0.05 0.13 -0.04 1.90 2.12 2g3vA1 ARG 73 HB3 0.03 -0.12 0.10 -0.04 1.80 1.77 2g3vA1 ARG 73 HG2 0.00 0.01 -0.18 -0.04 1.67 1.46 2g3vA1 ARG 73 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 2g3vA1 ARG 73 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2g3vA1 ARG 73 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2g3vA1 ALA 74 H -0.00 0.13 -0.16 -0.55 8.40 7.82 2g3vA1 ALA 74 HA -0.02 0.02 0.40 -0.75 4.34 3.98 2g3vA1 ALA 74 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2g3vA1 VAL 75 H -0.03 0.43 -0.25 -0.55 8.24 7.84 2g3vA1 VAL 75 HA 0.06 0.03 0.50 -0.75 4.13 3.97 2g3vA1 VAL 75 HB -0.02 0.10 0.17 -0.04 2.12 2.33 2g3vA1 VAL 75 HG13 0.30 -0.01 -0.07 -0.04 0.97 1.15 2g3vA1 VAL 75 HG23 0.09 0.13 0.08 -0.04 0.95 1.21 2g3vA1 ILE 76 H -0.22 0.55 -0.04 -0.55 8.25 7.99 2g3vA1 ILE 76 HA -0.02 -0.10 0.48 -0.75 4.18 3.79 2g3vA1 ILE 76 HB -0.10 -0.05 0.07 -0.04 1.89 1.77 2g3vA1 ILE 76 HG12 -0.38 0.31 0.18 -0.04 1.49 1.56 2g3vA1 ILE 76 HG13 -0.14 -0.01 0.00 -0.04 1.21 1.02 2g3vA1 ILE 76 HG23 -0.34 -0.01 0.04 -0.04 0.93 0.58 2g3vA1 ILE 76 HD13 -0.30 -0.04 -0.01 -0.04 0.88 0.49 2g3vA1 LYS 77 H -0.05 0.17 -0.38 -0.55 8.42 7.60 2g3vA1 LYS 77 HA -0.02 0.09 0.60 -0.75 4.32 4.24 2g3vA1 LYS 77 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 2g3vA1 LYS 77 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 2g3vA1 LYS 77 HG2 -0.04 0.07 -0.01 -0.04 1.46 1.44 2g3vA1 LYS 77 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.33 2g3vA1 LYS 77 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2g3vA1 LYS 77 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 2g3vA1 LYS 77 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2g3vA1 LYS 77 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2g3vA1 SER 78 H -0.01 0.75 0.18 -0.55 8.46 8.83 2g3vA1 SER 78 HA -0.01 0.03 0.50 -0.75 4.49 4.26 2g3vA1 SER 78 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 2g3vA1 SER 78 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2g3vA1 ILE 79 H 0.02 0.46 0.06 -0.55 8.25 8.24 2g3vA1 ILE 79 HA -0.04 0.19 1.04 -0.75 4.18 4.61 2g3vA1 ILE 79 HB 0.08 0.01 0.15 -0.04 1.89 2.09 2g3vA1 ILE 79 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.35 2g3vA1 ILE 79 HG13 0.01 -0.19 -0.13 -0.04 1.21 0.86 2g3vA1 ILE 79 HG23 -0.36 -0.00 -0.02 -0.04 0.93 0.50 2g3vA1 ILE 79 HD13 0.03 0.04 0.06 -0.04 0.88 0.96 2g3vA1 GLY 80 H 0.09 0.48 0.19 -0.55 8.43 8.63 2g3vA1 GLY 80 HA2 0.06 0.05 0.50 -0.51 4.01 4.11 2g3vA1 GLY 80 HA3 0.04 0.13 0.60 -0.51 4.01 4.27 2g3vA1 VAL 81 H 0.09 0.18 0.18 -0.55 8.24 8.15 2g3vA1 VAL 81 HA 0.29 0.12 0.39 -0.75 4.13 4.18 2g3vA1 VAL 81 HB 0.09 0.05 0.06 -0.04 2.12 2.28 2g3vA1 VAL 81 HG13 0.07 0.02 0.04 -0.04 0.97 1.06 2g3vA1 VAL 81 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 2g3vA1 ASP 82 H 0.07 0.09 -0.26 -0.55 8.40 7.75 2g3vA1 ASP 82 HA 0.05 0.09 0.41 -0.75 4.63 4.42 2g3vA1 ASP 82 HB2 0.01 0.05 -0.01 -0.04 2.71 2.72 2g3vA1 ASP 82 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2g3vA1 LYS 83 H 0.01 0.37 -0.24 -0.55 8.42 8.00 2g3vA1 LYS 83 HA -0.06 0.09 0.57 -0.75 4.32 4.16 2g3vA1 LYS 83 HB2 -0.09 0.08 0.10 -0.04 1.87 1.92 2g3vA1 LYS 83 HB3 -0.26 0.08 -0.01 -0.04 1.79 1.56 2g3vA1 LYS 83 HG2 -0.17 -0.05 0.00 -0.04 1.46 1.21 2g3vA1 LYS 83 HG3 -0.09 -0.03 0.04 -0.04 1.46 1.34 2g3vA1 LYS 83 HD2 -0.21 0.02 0.01 -0.04 1.69 1.47 2g3vA1 LYS 83 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.52 2g3vA1 LYS 83 HE2 -0.09 0.17 0.12 -0.04 2.99 3.15 2g3vA1 LYS 83 HE3 -0.08 0.01 0.08 -0.04 2.99 2.96 2g3vA1 PHE 84 H 0.13 0.23 -0.17 -0.55 8.34 7.98 2g3vA1 PHE 84 HA -0.03 0.07 0.45 -0.75 4.62 4.35 2g3vA1 PHE 84 HB2 0.09 -0.01 0.14 -0.04 3.15 3.34 2g3vA1 PHE 84 HB3 0.25 0.05 -0.05 -0.04 3.06 3.27 2g3vA1 PHE 84 HD2 0.11 0.00 -0.11 -0.04 7.28 7.24 2g3vA1 PHE 84 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.37 2g3vA1 PHE 84 HZ 0.09 0.05 -0.05 -0.04 7.32 7.37 2g3vA1 LYS 85 H 0.20 0.55 -0.09 -0.55 8.42 8.52 2g3vA1 LYS 85 HA 0.25 0.11 0.37 -0.75 4.32 4.28 2g3vA1 LYS 85 HB2 0.12 0.10 0.15 -0.04 1.87 2.20 2g3vA1 LYS 85 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 2g3vA1 LYS 85 HG2 0.11 -0.01 0.04 -0.04 1.46 1.55 2g3vA1 LYS 85 HG3 0.14 0.06 0.14 -0.04 1.46 1.77 2g3vA1 LYS 85 HD2 0.05 -0.07 0.00 -0.04 1.69 1.64 2g3vA1 LYS 85 HD3 0.07 0.16 0.03 -0.04 1.68 1.90 2g3vA1 LYS 85 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 2g3vA1 LYS 85 HE3 0.08 0.06 -0.04 -0.04 2.99 3.04 2g3vA1 LYS 86 H 0.02 0.20 -0.59 -0.55 8.42 7.49 2g3vA1 LYS 86 HA -0.02 0.01 0.38 -0.75 4.32 3.94 2g3vA1 LYS 86 HB2 -0.03 0.06 0.17 -0.04 1.87 2.02 2g3vA1 LYS 86 HB3 -0.08 0.19 0.19 -0.04 1.79 2.05 2g3vA1 LYS 86 HG2 -0.06 0.00 -0.21 -0.04 1.46 1.15 2g3vA1 LYS 86 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 2g3vA1 LYS 86 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.60 2g3vA1 LYS 86 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 2g3vA1 LYS 86 HE2 -0.04 0.04 0.00 -0.04 2.99 2.96 2g3vA1 LYS 86 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2g3vA1 VAL 87 H -0.18 0.41 0.00 -0.55 8.24 7.92 2g3vA1 VAL 87 HA -0.22 0.03 0.39 -0.75 4.13 3.58 2g3vA1 VAL 87 HB -0.93 -0.02 0.01 -0.04 2.12 1.14 2g3vA1 VAL 87 HG13 -0.31 0.00 0.09 -0.04 0.97 0.71 2g3vA1 VAL 87 HG23 -0.85 0.04 0.09 -0.04 0.95 0.20 2g3vA1 TYR 88 H -0.13 0.48 -0.27 -0.55 8.29 7.82 2g3vA1 TYR 88 HA -0.24 -0.03 0.39 -0.75 4.56 3.92 2g3vA1 TYR 88 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 2g3vA1 TYR 88 HB3 0.02 0.18 0.09 -0.04 2.98 3.23 2g3vA1 TYR 88 HD2 -0.05 -0.04 -0.11 -0.04 7.15 6.91 2g3vA1 TYR 88 HE2 0.32 0.01 -0.04 -0.04 6.85 7.10 2g3vA1 ARG 89 H 0.06 0.46 -0.28 -0.55 8.46 8.14 2g3vA1 ARG 89 HA 0.08 0.05 0.48 -0.75 4.34 4.19 2g3vA1 ARG 89 HB2 -0.06 0.14 0.19 -0.04 1.90 2.13 2g3vA1 ARG 89 HB3 -0.15 -0.10 0.07 -0.04 1.80 1.57 2g3vA1 ARG 89 HG2 -0.33 -0.02 0.06 -0.04 1.67 1.33 2g3vA1 ARG 89 HG3 -0.02 0.41 0.15 -0.04 1.67 2.18 2g3vA1 ARG 89 HD2 -0.09 -0.05 0.01 -0.04 3.22 3.05 2g3vA1 ARG 89 HD3 -0.24 -0.06 0.01 -0.04 3.22 2.89 2g3vA1 LEU 90 H -0.04 0.41 -0.14 -0.55 8.37 8.06 2g3vA1 LEU 90 HA 0.03 0.01 0.46 -0.75 4.35 4.10 2g3vA1 LEU 90 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2g3vA1 LEU 90 HB3 -0.05 0.12 0.08 -0.04 1.64 1.75 2g3vA1 LEU 90 HG 0.04 -0.05 -0.04 -0.04 1.64 1.56 2g3vA1 LEU 90 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2g3vA1 LEU 90 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2g3vA1 LEU 91 H -0.08 0.45 -0.13 -0.55 8.37 8.06 2g3vA1 LEU 91 HA 0.09 0.03 0.51 -0.75 4.35 4.23 2g3vA1 LEU 91 HB2 -0.41 0.03 0.13 -0.04 1.64 1.35 2g3vA1 LEU 91 HB3 -1.12 -0.02 -0.08 -0.04 1.64 0.38 2g3vA1 LEU 91 HG -0.28 -0.03 -0.02 -0.04 1.64 1.27 2g3vA1 LEU 91 HD13 -0.27 0.04 -0.09 -0.04 0.93 0.57 2g3vA1 LEU 91 HD23 -1.01 -0.01 -0.14 -0.04 0.89 -0.32 2g3vA1 GLU 92 H 0.11 0.59 -0.18 -0.55 8.60 8.58 2g3vA1 GLU 92 HA 0.16 0.02 0.44 -0.75 4.29 4.16 2g3vA1 GLU 92 HB2 0.15 0.06 0.03 -0.04 2.09 2.29 2g3vA1 GLU 92 HB3 0.16 0.11 0.11 -0.04 1.99 2.33 2g3vA1 GLU 92 HG2 -0.11 -0.03 -0.09 -0.04 2.34 2.07 2g3vA1 GLU 92 HG3 -0.41 0.07 0.09 -0.04 2.34 2.05 2g3vA1 SER 93 H 0.11 0.33 -0.31 -0.55 8.46 8.05 2g3vA1 SER 93 HA 0.14 0.00 0.39 -0.75 4.49 4.26 2g3vA1 SER 93 HB2 0.10 0.10 0.14 -0.04 3.95 4.25 2g3vA1 SER 93 HB3 0.10 -0.06 0.01 -0.04 3.93 3.94 2g3vA1 GLU 94 H 0.19 0.42 -0.18 -0.55 8.60 8.49 2g3vA1 GLU 94 HA 0.29 0.02 0.42 -0.75 4.29 4.26 2g3vA1 GLU 94 HB2 0.53 0.07 0.11 -0.04 2.09 2.76 2g3vA1 GLU 94 HB3 0.60 -0.11 0.01 -0.04 1.99 2.45 2g3vA1 GLU 94 HG2 0.19 0.48 0.17 -0.04 2.34 3.13 2g3vA1 GLU 94 HG3 0.22 -0.10 0.01 -0.04 2.34 2.43 2g3vA1 THR 95 H 0.19 0.57 -0.25 -0.55 8.28 8.24 2g3vA1 THR 95 HA -0.28 -0.06 0.29 -0.75 4.39 3.59 2g3vA1 THR 95 HB -0.08 0.00 0.17 -0.04 4.32 4.37 2g3vA1 THR 95 HG23 -0.33 0.04 0.06 -0.04 1.22 0.95 2g3vA1 GLU 97 HA 0.17 -0.13 0.31 -0.75 4.29 3.89 2g3vA1 GLU 97 HB2 0.18 0.05 0.10 -0.04 2.09 2.38 2g3vA1 GLU 97 HB3 0.30 0.06 0.04 -0.04 1.99 2.35 2g3vA1 GLU 97 HG2 0.17 0.10 -0.10 -0.04 2.34 2.47 2g3vA1 GLU 97 HG3 0.17 0.02 -0.25 -0.04 2.34 2.24 2g3vA1 LEU 98 H -0.06 0.71 -0.48 -0.55 8.37 7.99 2g3vA1 LEU 98 HA -0.44 -0.02 0.45 -0.75 4.35 3.58 2g3vA1 LEU 98 HB2 -1.70 -0.01 0.04 -0.04 1.64 -0.07 2g3vA1 LEU 98 HB3 -0.40 0.19 0.11 -0.04 1.64 1.49 2g3vA1 LEU 98 HG -0.25 -0.01 -0.26 -0.04 1.64 1.08 2g3vA1 LEU 98 HD13 -0.33 -0.04 -0.02 -0.04 0.93 0.51 2g3vA1 LEU 98 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.60 2g3vA1 LEU 99 H -0.21 0.65 0.28 -0.55 8.37 8.53 2g3vA1 LEU 99 HA -0.18 -0.01 0.39 -0.75 4.35 3.80 2g3vA1 LEU 99 HB2 -0.29 0.38 0.15 -0.04 1.64 1.84 2g3vA1 LEU 99 HB3 -0.43 -0.06 -0.09 -0.04 1.64 1.02 2g3vA1 LEU 99 HG -0.25 -0.09 -0.02 -0.04 1.64 1.24 2g3vA1 LEU 99 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.73 2g3vA1 LEU 99 HD23 -0.36 0.03 -0.04 -0.04 0.89 0.48 2g3vA1 HIS 100 H -0.18 0.24 -0.30 -0.55 8.41 7.62 2g3vA1 HIS 100 HA -0.06 -0.01 0.47 -0.75 4.63 4.27 2g3vA1 HIS 100 HB2 -0.04 0.20 0.12 -0.04 3.26 3.50 2g3vA1 HIS 100 HB3 -0.04 -0.05 -0.01 -0.04 3.20 3.06 2g3vA1 HIS 100 HD2 -0.01 0.12 0.01 -0.04 6.97 7.05 2g3vA1 HIS 100 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.59 2g3vA1 ALA 101 H -0.07 0.63 -0.08 -0.55 8.40 8.33 2g3vA1 ALA 101 HA -0.15 -0.03 0.39 -0.75 4.34 3.80 2g3vA1 ALA 101 HB3 -0.45 0.08 0.18 -0.04 1.41 1.18 2g3vA1 ILE 102 H -0.15 0.66 -0.17 -0.55 8.25 8.04 2g3vA1 ILE 102 HA 0.05 0.07 0.28 -0.75 4.18 3.82 2g3vA1 ILE 102 HB -0.06 0.17 0.16 -0.04 1.89 2.11 2g3vA1 ILE 102 HG12 0.21 -0.00 -0.05 -0.04 1.49 1.61 2g3vA1 ILE 102 HG13 0.00 0.18 0.03 -0.04 1.21 1.38 2g3vA1 ILE 102 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2g3vA1 ILE 102 HD13 -0.02 -0.05 -0.10 -0.04 0.88 0.66 2g3vA1 ALA 103 H -0.04 0.41 -0.20 -0.55 8.40 8.03 2g3vA1 ALA 103 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 2g3vA1 ALA 103 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 2g3vA1 GLU 104 H -0.00 0.72 -0.00 -0.55 8.60 8.77 2g3vA1 GLU 104 HA 0.00 -0.04 0.44 -0.75 4.29 3.94 2g3vA1 GLU 104 HB2 0.00 -0.08 0.09 -0.04 2.09 2.07 2g3vA1 GLU 104 HB3 -0.02 0.14 0.05 -0.04 1.99 2.12 2g3vA1 GLU 104 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.25 2g3vA1 GLU 104 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2g3vA1 ASN 105 H -0.02 0.40 -0.68 -0.55 8.53 7.68 2g3vA1 ASN 105 HA 0.03 0.08 0.61 -0.75 4.76 4.72 2g3vA1 ASN 105 HB2 -0.07 0.01 0.09 -0.04 2.88 2.87 2g3vA1 ASN 105 HB3 0.04 -0.14 -0.03 -0.04 2.79 2.61 2g3vA1 ASN 105 HD21 0.04 -0.04 -0.12 -0.04 7.03 6.87 2g3vA1 ASN 105 HD22 0.07 -0.06 -0.04 -0.04 7.74 7.66 2g3vA1 PRO 106 HA 0.04 0.15 0.41 -0.51 4.44 4.52 2g3vA1 PRO 106 HB2 0.05 -0.04 0.07 -0.04 2.28 2.31 2g3vA1 PRO 106 HB3 0.04 -0.03 0.06 -0.04 2.02 2.04 2g3vA1 PRO 106 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 2g3vA1 PRO 106 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2g3vA1 PRO 106 HD2 0.03 0.05 0.07 -0.04 3.68 3.79 2g3vA1 PRO 106 HD3 0.02 0.25 -0.10 -0.04 3.65 3.77 2g3vA1 ASN 107 H 0.08 0.10 -0.30 -0.55 8.53 7.86 2g3vA1 ASN 107 HA 0.22 0.09 0.29 -0.75 4.76 4.61 2g3vA1 ASN 107 HB2 0.11 0.08 -0.05 -0.04 2.88 2.98 2g3vA1 ASN 107 HB3 0.01 -0.16 0.09 -0.04 2.79 2.69 2g3vA1 ASN 107 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.03 2g3vA1 ASN 107 HD22 -0.04 0.50 0.08 -0.04 7.74 8.24 2g3vA1 PHE 108 H 0.06 0.77 -0.40 -0.55 8.34 8.22 2g3vA1 PHE 108 HA -0.56 -0.11 0.52 -0.75 4.62 3.72 2g3vA1 PHE 108 HB2 -0.46 0.01 0.03 -0.04 3.15 2.68 2g3vA1 PHE 108 HB3 -0.17 0.16 0.04 -0.04 3.06 3.05 2g3vA1 PHE 108 HD2 -0.48 0.01 -0.12 -0.04 7.28 6.65 2g3vA1 PHE 108 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 2g3vA1 PHE 108 HZ 0.35 -0.03 -0.01 -0.04 7.32 7.59 2g3vA1 LEU 109 H -0.37 -0.04 0.18 -0.55 8.37 7.59 2g3vA1 LEU 109 HA -0.14 -0.11 0.29 -0.75 4.35 3.64 2g3vA1 LEU 109 HB2 0.01 0.56 0.68 -0.04 1.64 2.85 2g3vA1 LEU 109 HB3 -0.02 -0.12 0.20 -0.04 1.64 1.66 2g3vA1 LEU 109 HG 0.13 0.02 -0.35 -0.04 1.64 1.40 2g3vA1 LEU 109 HD13 0.03 0.00 -0.03 -0.04 0.93 0.90 2g3vA1 LEU 109 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.69 2g3vA1 PHE 110 H 0.00 -0.08 0.15 -0.55 8.34 7.86 2g3vA1 PHE 110 HA -0.11 0.19 0.49 -0.75 4.62 4.43 2g3vA1 PHE 110 HB2 -0.26 0.33 0.20 -0.04 3.15 3.38 2g3vA1 PHE 110 HB3 -0.64 -0.18 0.11 -0.04 3.06 2.31 2g3vA1 PHE 110 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.98 2g3vA1 PHE 110 HE2 -0.04 -0.04 -0.31 -0.04 7.38 6.95 2g3vA1 PHE 110 HZ -0.05 0.06 -0.43 -0.04 7.32 6.85 2g3vA1 SER 111 H 0.02 -0.01 0.06 -0.55 8.46 7.99 2g3vA1 SER 111 HA -0.06 0.18 1.00 -0.75 4.49 4.85 2g3vA1 SER 111 HB2 0.13 0.30 0.21 -0.04 3.95 4.55 2g3vA1 SER 111 HB3 0.13 0.00 -0.07 -0.04 3.93 3.95 2g3vA1 LYS 112 H 0.08 0.38 0.15 -0.55 8.42 8.48 2g3vA1 LYS 112 HA 0.04 0.17 0.46 -0.75 4.32 4.25 2g3vA1 LYS 112 HB2 0.08 -0.06 0.15 -0.04 1.87 2.01 2g3vA1 LYS 112 HB3 0.07 0.05 0.06 -0.04 1.79 1.93 2g3vA1 LYS 112 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 2g3vA1 LYS 112 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 2g3vA1 LYS 112 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2g3vA1 LYS 112 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2g3vA1 LYS 112 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2g3vA1 LYS 112 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 2g3vA1 PHE 113 H 0.30 0.09 -0.17 -0.55 8.34 8.00 2g3vA1 PHE 113 HA 0.08 0.11 0.36 -0.75 4.62 4.41 2g3vA1 PHE 113 HB2 0.13 0.05 0.00 -0.04 3.15 3.30 2g3vA1 PHE 113 HB3 0.25 -0.04 -0.03 -0.04 3.06 3.20 2g3vA1 PHE 113 HD2 0.13 -0.06 -0.12 -0.04 7.28 7.19 2g3vA1 PHE 113 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 2g3vA1 PHE 113 HZ 0.02 0.06 -0.03 -0.04 7.32 7.34 2g3vA1 ASP 114 H 0.15 0.18 -0.47 -0.55 8.40 7.71 2g3vA1 ASP 114 HA -0.12 0.13 0.40 -0.75 4.63 4.28 2g3vA1 ASP 114 HB2 -0.01 0.22 0.02 -0.04 2.71 2.90 2g3vA1 ASP 114 HB3 -0.10 0.07 0.11 -0.04 2.70 2.75 2g3vA1 ARG 115 H -0.01 0.41 -0.59 -0.55 8.46 7.71 2g3vA1 ARG 115 HA 0.01 0.07 0.35 -0.75 4.34 4.01 2g3vA1 ARG 115 HB2 0.00 0.13 0.06 -0.04 1.90 2.05 2g3vA1 ARG 115 HB3 0.02 -0.04 0.11 -0.04 1.80 1.85 2g3vA1 ARG 115 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2g3vA1 ARG 115 HG3 0.02 -0.02 0.10 -0.04 1.67 1.73 2g3vA1 ARG 115 HD2 0.03 0.03 0.06 -0.04 3.22 3.31 2g3vA1 ARG 115 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2g3vA1 SER 116 H -0.20 0.32 -0.82 -0.55 8.46 7.21 2g3vA1 SER 116 HA -0.05 0.05 0.51 -0.75 4.49 4.24 2g3vA1 SER 116 HB2 -0.18 -0.03 0.11 -0.04 3.95 3.81 2g3vA1 SER 116 HB3 -0.35 -0.00 0.11 -0.04 3.93 3.65 2g3vA1 ILE 117 H -0.00 0.64 -0.19 -0.55 8.25 8.16 2g3vA1 ILE 117 HA 0.15 0.09 0.46 -0.75 4.18 4.12 2g3vA1 ILE 117 HB 0.14 0.03 0.05 -0.04 1.89 2.07 2g3vA1 ILE 117 HG12 0.22 -0.02 0.03 -0.04 1.49 1.68 2g3vA1 ILE 117 HG13 0.02 0.09 0.17 -0.04 1.21 1.45 2g3vA1 ILE 117 HG23 0.46 0.00 -0.04 -0.04 0.93 1.32 2g3vA1 ILE 117 HD13 0.06 -0.02 0.02 -0.04 0.88 0.90 2g3vA1 LEU 118 H 0.10 0.24 -0.34 -0.55 8.37 7.83 2g3vA1 LEU 118 HA 0.36 0.09 0.35 -0.75 4.35 4.40 2g3vA1 LEU 118 HB2 0.09 0.18 0.12 -0.04 1.64 1.99 2g3vA1 LEU 118 HB3 0.15 -0.04 0.03 -0.04 1.64 1.74 2g3vA1 LEU 118 HG 0.08 -0.06 0.07 -0.04 1.64 1.68 2g3vA1 LEU 118 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 2g3vA1 LEU 118 HD23 0.09 0.02 -0.03 -0.04 0.89 0.92 2g3vA1 GLY 119 H 0.07 0.23 -0.42 -0.55 8.43 7.76 2g3vA1 GLY 119 HA2 0.09 -0.03 0.30 -0.51 4.01 3.86 2g3vA1 GLY 119 HA3 0.04 0.07 0.26 -0.51 4.01 3.88 2g3vA1 ILE 120 H -0.05 0.37 -0.62 -0.55 8.25 7.39 2g3vA1 ILE 120 HA 0.00 0.07 0.54 -0.75 4.18 4.04 2g3vA1 ILE 120 HB -0.83 0.13 0.08 -0.04 1.89 1.22 2g3vA1 ILE 120 HG12 -0.12 -0.03 -0.00 -0.04 1.49 1.30 2g3vA1 ILE 120 HG13 -0.06 -0.01 -0.01 -0.04 1.21 1.09 2g3vA1 ILE 120 HG23 -0.37 -0.01 -0.10 -0.04 0.93 0.42 2g3vA1 ILE 120 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2g3vA1 PHE 121 H 0.05 0.41 -0.03 -0.55 8.34 8.21 2g3vA1 PHE 121 HA 0.36 0.20 0.77 -0.75 4.62 5.20 2g3vA1 PHE 121 HB2 0.28 0.02 0.03 -0.04 3.15 3.45 2g3vA1 PHE 121 HB3 0.68 0.01 0.01 -0.04 3.06 3.71 2g3vA1 PHE 121 HD2 0.23 -0.01 -0.01 -0.04 7.28 7.44 2g3vA1 PHE 121 HE2 0.22 -0.01 -0.10 -0.04 7.38 7.45 2g3vA1 PHE 121 HZ 0.44 0.01 -0.17 -0.04 7.32 7.56 2g3vA1 LEU 122 H 0.27 0.33 -0.00 -0.55 8.37 8.43 2g3vA1 LEU 122 HA 0.39 -0.02 0.37 -0.75 4.35 4.34 2g3vA1 LEU 122 HB2 0.16 0.08 0.06 -0.04 1.64 1.89 2g3vA1 LEU 122 HB3 0.14 -0.02 -0.06 -0.04 1.64 1.66 2g3vA1 LEU 122 HG 0.17 -0.05 0.00 -0.04 1.64 1.72 2g3vA1 LEU 122 HD13 0.25 0.04 -0.03 -0.04 0.93 1.14 2g3vA1 LEU 122 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 2g3vA1 PRO 123 HA -0.04 0.03 0.39 -0.51 4.44 4.31 2g3vA1 PRO 123 HB2 -0.58 0.07 -0.11 -0.04 2.28 1.62 2g3vA1 PRO 123 HB3 -0.27 0.01 0.05 -0.04 2.02 1.77 2g3vA1 PRO 123 HG2 0.02 0.10 -0.00 -0.04 2.03 2.11 2g3vA1 PRO 123 HG3 -0.00 -0.04 0.01 -0.04 2.03 1.96 2g3vA1 PRO 123 HD2 0.13 0.23 -0.53 -0.04 3.68 3.46 2g3vA1 PRO 123 HD3 0.11 0.03 -0.06 -0.04 3.65 3.69 2g3vA1 PHE 124 H 0.30 0.39 -0.50 -0.55 8.34 7.97 2g3vA1 PHE 124 HA 0.24 0.20 0.79 -0.75 4.62 5.10 2g3vA1 PHE 124 HB2 0.09 0.09 -0.02 -0.04 3.15 3.28 2g3vA1 PHE 124 HB3 0.13 -0.04 0.07 -0.04 3.06 3.18 2g3vA1 PHE 124 HD2 -0.21 0.06 -0.06 -0.04 7.28 7.03 2g3vA1 PHE 124 HE2 -1.25 -0.01 -0.10 -0.04 7.38 5.98 2g3vA1 PHE 124 HZ -0.41 -0.06 -0.34 -0.04 7.32 6.48 2g3vA1 PHE 125 H 0.45 0.29 -0.13 -0.55 8.34 8.40 2g3vA1 PHE 125 HA 0.34 0.21 0.94 -0.75 4.62 5.34 2g3vA1 PHE 125 HB2 0.49 0.05 -0.18 -0.04 3.15 3.46 2g3vA1 PHE 125 HB3 0.27 -0.06 -0.02 -0.04 3.06 3.21 2g3vA1 PHE 125 HD2 -0.31 -0.01 -0.10 -0.04 7.28 6.83 2g3vA1 PHE 125 HE2 -0.32 -0.04 -0.03 -0.04 7.38 6.95 2g3vA1 PHE 125 HZ -0.17 -0.05 -0.01 -0.04 7.32 7.05 2g3vA1 SER 126 H 0.22 0.51 0.24 -0.55 8.46 8.89 2g3vA1 SER 126 HA -0.26 0.01 0.58 -0.75 4.49 4.06 2g3vA1 SER 126 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 2g3vA1 SER 126 HB3 0.10 0.19 0.17 -0.04 3.93 4.35 2g3vA1 LYS 127 H -0.35 0.06 0.19 -0.55 8.42 7.77 2g3vA1 LYS 127 HA -0.47 0.16 0.38 -0.75 4.32 3.63 2g3vA1 LYS 127 HB2 -1.04 -0.01 0.11 -0.04 1.87 0.89 2g3vA1 LYS 127 HB3 -0.42 -0.09 0.12 -0.04 1.79 1.37 2g3vA1 LYS 127 HG2 -0.36 0.01 -0.18 -0.04 1.46 0.89 2g3vA1 LYS 127 HG3 -0.74 0.08 0.08 -0.04 1.46 0.84 2g3vA1 LYS 127 HD2 -0.35 -0.11 -0.01 -0.04 1.69 1.18 2g3vA1 LYS 127 HD3 -0.36 0.10 0.03 -0.04 1.68 1.42 2g3vA1 LYS 127 HE2 -0.58 0.07 -0.08 -0.04 2.99 2.35 2g3vA1 LYS 127 HE3 -0.70 -0.04 0.01 -0.04 2.99 2.22 2g3vA1 PRO 128 HA 0.01 0.11 0.44 -0.51 4.44 4.49 2g3vA1 PRO 128 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 2g3vA1 PRO 128 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 2g3vA1 PRO 128 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.96 2g3vA1 PRO 128 HG3 -0.11 0.05 0.04 -0.04 2.03 1.97 2g3vA1 PRO 128 HD2 -0.09 -0.01 0.02 -0.04 3.68 3.56 2g3vA1 PRO 128 HD3 -0.20 0.04 0.17 -0.04 3.65 3.61 2g3vA1 ILE 129 H 0.01 0.01 -0.36 -0.55 8.25 7.36 2g3vA1 ILE 129 HA 0.04 -0.04 0.17 -0.75 4.18 3.59 2g3vA1 ILE 129 HB 0.05 0.25 0.03 -0.04 1.89 2.18 2g3vA1 ILE 129 HG12 0.04 -0.09 -0.03 -0.04 1.49 1.36 2g3vA1 ILE 129 HG13 0.06 -0.03 -0.12 -0.04 1.21 1.07 2g3vA1 ILE 129 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 2g3vA1 ILE 129 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 2g3vA1 PHE 131 HA 0.04 0.15 0.49 -0.75 4.62 4.55 2g3vA1 PHE 131 HB2 -0.04 0.11 0.21 -0.04 3.15 3.39 2g3vA1 PHE 131 HB3 -0.03 -0.10 0.12 -0.04 3.06 3.00 2g3vA1 PHE 131 HD2 0.00 0.14 -0.22 -0.04 7.28 7.17 2g3vA1 PHE 131 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.21 2g3vA1 PHE 131 HZ 0.00 -0.09 -0.01 -0.04 7.32 7.18 2g3vA1 LYS 132 H 0.12 0.55 -0.72 -0.55 8.42 7.81 2g3vA1 LYS 132 HA -0.10 -0.03 0.38 -0.75 4.32 3.82 2g3vA1 LYS 132 HB2 0.07 0.01 0.06 -0.04 1.87 1.97 2g3vA1 LYS 132 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 2g3vA1 LYS 132 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.49 2g3vA1 LYS 132 HG3 0.00 -0.06 0.08 -0.04 1.46 1.43 2g3vA1 LYS 132 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2g3vA1 LYS 132 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2g3vA1 LYS 132 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2g3vA1 LYS 132 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 2g3vA1 SER 134 HA -0.03 0.03 0.06 -0.75 4.49 3.81 2g3vA1 SER 134 HB2 -0.01 -0.16 0.16 -0.04 3.95 3.89 2g3vA1 SER 134 HB3 -0.02 0.11 0.24 -0.04 3.93 4.21 2g3vA1 ILE 135 H 0.00 0.04 0.10 -0.55 8.25 7.84 2g3vA1 ILE 135 HA 0.05 0.16 0.43 -0.75 4.18 4.05 2g3vA1 ILE 135 HB 0.01 -0.13 0.16 -0.04 1.89 1.88 2g3vA1 ILE 135 HG12 0.01 -0.01 0.09 -0.04 1.49 1.53 2g3vA1 ILE 135 HG13 0.01 -0.05 0.00 -0.04 1.21 1.13 2g3vA1 ILE 135 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 2g3vA1 ILE 135 HD13 0.04 0.03 -0.06 -0.04 0.88 0.84 2g3vA1 ARG 136 H 0.00 0.00 -0.00 -0.55 8.46 7.91 2g3vA1 ARG 136 HA -0.00 0.06 0.34 -0.75 4.34 3.98 2g3vA1 ARG 136 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.87 2g3vA1 ARG 136 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.74 2g3vA1 ARG 136 HG2 -0.00 -0.07 0.09 -0.04 1.67 1.65 2g3vA1 ARG 136 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 2g3vA1 ARG 136 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2g3vA1 ARG 136 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2g3vA1 GLU 137 H 0.00 0.03 -0.37 -0.55 8.60 7.71 2g3vA1 GLU 137 HA 0.00 -0.06 0.21 -0.75 4.29 3.69 2g3vA1 GLU 137 HB2 -0.00 0.29 0.02 -0.04 2.09 2.36 2g3vA1 GLU 137 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2g3vA1 GLU 137 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 2g3vA1 GLU 137 HG3 -0.00 -0.14 -0.01 -0.04 2.34 2.14 2g3vA1 ASP 139 HA -0.08 -0.09 0.36 -0.75 4.63 4.07 2g3vA1 ASP 139 HB2 -0.02 0.07 0.07 -0.04 2.71 2.79 2g3vA1 ASP 139 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2g3vA1 SER 140 H 0.00 0.70 -0.38 -0.55 8.46 8.23 2g3vA1 SER 140 HA 0.01 -0.00 0.57 -0.75 4.49 4.31 2g3vA1 SER 140 HB2 0.01 -0.08 0.07 -0.04 3.95 3.91 2g3vA1 SER 140 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2g3vA1 GLN 141 H 0.03 0.69 0.36 -0.55 8.47 9.00 2g3vA1 GLN 141 HA 0.14 -0.00 0.48 -0.75 4.36 4.22 2g3vA1 GLN 141 HB2 0.00 0.20 0.16 -0.04 2.15 2.47 2g3vA1 GLN 141 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2g3vA1 GLN 141 HG2 -0.02 -0.04 -0.10 -0.04 2.40 2.20 2g3vA1 GLN 141 HG3 0.12 -0.06 0.05 -0.04 2.39 2.45 2g3vA1 GLN 141 HE21 -0.14 0.01 0.00 -0.04 6.97 6.80 2g3vA1 GLN 141 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.57 2g3vA1 ILE 142 H 0.06 0.22 -0.28 -0.55 8.25 7.69 2g3vA1 ILE 142 HA 0.08 0.04 0.34 -0.75 4.18 3.89 2g3vA1 ILE 142 HB -0.09 0.16 0.10 -0.04 1.89 2.02 2g3vA1 ILE 142 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.44 2g3vA1 ILE 142 HG13 0.08 0.02 -0.06 -0.04 1.21 1.21 2g3vA1 ILE 142 HG23 -0.18 -0.03 -0.12 -0.04 0.93 0.56 2g3vA1 ILE 142 HD13 -0.61 0.01 -0.08 -0.04 0.88 0.16 2g3vA1 GLU 143 H 0.01 0.46 -0.15 -0.55 8.60 8.38 2g3vA1 GLU 143 HA -0.01 0.01 0.41 -0.75 4.29 3.95 2g3vA1 GLU 143 HB2 -0.01 0.17 0.19 -0.04 2.09 2.40 2g3vA1 GLU 143 HB3 0.01 0.04 0.15 -0.04 1.99 2.14 2g3vA1 GLU 143 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 2g3vA1 GLU 143 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 2g3vA1 LEU 144 H 0.07 0.81 -0.04 -0.55 8.37 8.66 2g3vA1 LEU 144 HA 0.02 -0.04 0.40 -0.75 4.35 3.97 2g3vA1 LEU 144 HB2 0.05 0.07 0.17 -0.04 1.64 1.90 2g3vA1 LEU 144 HB3 0.15 0.11 0.21 -0.04 1.64 2.07 2g3vA1 LEU 144 HG -0.05 -0.04 -0.11 -0.04 1.64 1.41 2g3vA1 LEU 144 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2g3vA1 LEU 144 HD23 0.02 -0.00 0.00 -0.04 0.89 0.86 2g3vA1 TYR 145 H 0.33 0.70 -0.06 -0.55 8.29 8.71 2g3vA1 TYR 145 HA 0.00 -0.06 0.40 -0.75 4.56 4.15 2g3vA1 TYR 145 HB2 0.02 0.14 0.18 -0.04 3.06 3.35 2g3vA1 TYR 145 HB3 -0.08 -0.03 -0.04 -0.04 2.98 2.79 2g3vA1 TYR 145 HD2 0.06 0.09 0.05 -0.04 7.15 7.31 2g3vA1 TYR 145 HE2 0.04 0.02 0.03 -0.04 6.85 6.90 2g3vA1 GLY 146 H 0.07 0.57 -0.21 -0.55 8.43 8.32 2g3vA1 GLY 146 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.82 2g3vA1 GLY 146 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 2g3vA1 THR 147 H 0.00 0.40 -0.38 -0.55 8.28 7.75 2g3vA1 THR 147 HA -0.02 0.10 0.80 -0.75 4.39 4.52 2g3vA1 THR 147 HB -0.02 -0.08 0.02 -0.04 4.32 4.20 2g3vA1 THR 147 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2g3vA1 LYS 148 H -0.05 0.54 0.12 -0.55 8.42 8.48 2g3vA1 LYS 148 HA -0.05 0.10 0.54 -0.75 4.32 4.16 2g3vA1 LYS 148 HB2 -0.15 0.02 0.14 -0.04 1.87 1.84 2g3vA1 LYS 148 HB3 -0.11 -0.02 -0.04 -0.04 1.79 1.57 2g3vA1 LYS 148 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 2g3vA1 LYS 148 HG3 -0.07 0.05 0.05 -0.04 1.46 1.45 2g3vA1 LYS 148 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.48 2g3vA1 LYS 148 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.51 2g3vA1 LYS 148 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2g3vA1 LYS 148 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2g3vA1 LEU 149 H -0.08 0.33 0.06 -0.55 8.37 8.14 2g3vA1 LEU 149 HA -0.06 -0.06 0.23 -0.75 4.35 3.70 2g3vA1 LEU 149 HB2 -0.01 0.28 0.16 -0.04 1.64 2.03 2g3vA1 LEU 149 HB3 0.02 0.01 -0.08 -0.04 1.64 1.54 2g3vA1 LEU 149 HG 0.04 -0.05 0.00 -0.04 1.64 1.60 2g3vA1 LEU 149 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 2g3vA1 LEU 149 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 2g3vA1 PRO 150 HA 0.00 -0.00 0.42 -0.51 4.44 4.35 2g3vA1 PRO 150 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2g3vA1 PRO 150 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 2g3vA1 PRO 150 HG2 -0.01 0.43 0.17 -0.04 2.03 2.58 2g3vA1 PRO 150 HG3 -0.01 -0.09 0.06 -0.04 2.03 1.95 2g3vA1 PRO 150 HD2 -0.02 0.12 -0.88 -0.04 3.68 2.86 2g3vA1 PRO 150 HD3 -0.01 0.19 -0.12 -0.04 3.65 3.67 2g3vA1 LEU 151 H -0.02 0.38 -0.32 -0.55 8.37 7.86 2g3vA1 LEU 151 HA -0.01 0.06 0.84 -0.75 4.35 4.49 2g3vA1 LEU 151 HB2 -0.02 0.15 0.24 -0.04 1.64 1.97 2g3vA1 LEU 151 HB3 -0.02 -0.07 0.19 -0.04 1.64 1.70 2g3vA1 LEU 151 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 2g3vA1 LEU 151 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2g3vA1 LEU 151 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 2g3vA1 LEU 152 H -0.02 -0.04 -0.15 -0.55 8.37 7.61 2g3vA1 LEU 152 HA -0.04 0.06 0.54 -0.75 4.35 4.14 2g3vA1 LEU 152 HB2 -0.06 0.38 -0.34 -0.04 1.64 1.57 2g3vA1 LEU 152 HB3 -0.06 -0.00 -0.12 -0.04 1.64 1.42 2g3vA1 LEU 152 HG -0.11 -0.07 -0.08 -0.04 1.64 1.34 2g3vA1 LEU 152 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.86 2g3vA1 LEU 152 HD23 -0.12 -0.03 -0.15 -0.04 0.89 0.54 2g3vA1 LYS 153 H -0.01 0.01 0.13 -0.55 8.42 7.99 2g3vA1 LYS 153 HA 0.01 0.07 0.39 -0.75 4.32 4.04 2g3vA1 LYS 153 HB2 -0.01 0.03 0.03 -0.04 1.87 1.88 2g3vA1 LYS 153 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 2g3vA1 LYS 153 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 2g3vA1 LYS 153 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 2g3vA1 LYS 153 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2g3vA1 LYS 153 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2g3vA1 LYS 153 HE2 0.03 0.03 0.11 -0.04 2.99 3.12 2g3vA1 LYS 153 HE3 0.01 0.16 0.17 -0.04 2.99 3.30 2g3vA1 LEU 154 H -0.07 0.08 -0.12 -0.55 8.37 7.72 2g3vA1 LEU 154 HA -0.21 0.14 0.70 -0.75 4.35 4.22 2g3vA1 LEU 154 HB2 -0.40 0.01 0.04 -0.04 1.64 1.25 2g3vA1 LEU 154 HB3 -1.16 -0.04 0.03 -0.04 1.64 0.43 2g3vA1 LEU 154 HG -0.18 0.05 -0.12 -0.04 1.64 1.34 2g3vA1 LEU 154 HD13 -0.22 -0.00 -0.03 -0.04 0.93 0.63 2g3vA1 LEU 154 HD23 -0.24 -0.00 0.01 -0.04 0.89 0.62 2g3vA1 PHE 155 H -0.21 0.13 0.12 -0.55 8.34 7.83 2g3vA1 PHE 155 HA -0.01 -0.02 0.30 -0.75 4.62 4.13 2g3vA1 PHE 155 HB2 0.05 0.26 -0.13 -0.04 3.15 3.28 2g3vA1 PHE 155 HB3 -0.05 -0.01 -0.03 -0.04 3.06 2.93 2g3vA1 PHE 155 HD2 0.19 0.08 -0.08 -0.04 7.28 7.44 2g3vA1 PHE 155 HE2 0.37 -0.01 -0.06 -0.04 7.38 7.65 2g3vA1 PHE 155 HZ 0.25 0.03 -0.02 -0.04 7.32 7.54 2g3vA1 VAL 156 H 0.05 0.23 -0.66 -0.55 8.24 7.32 2g3vA1 VAL 156 HA 0.05 0.17 0.45 -0.75 4.13 4.05 2g3vA1 VAL 156 HB 0.03 0.07 0.02 -0.04 2.12 2.20 2g3vA1 VAL 156 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.94 2g3vA1 VAL 156 HG23 0.06 0.04 -0.16 -0.04 0.95 0.84 2g3vA1 THR 158 HA 0.04 0.00 0.14 -0.75 4.39 3.82 2g3vA1 THR 158 HB 0.04 -0.08 0.12 -0.04 4.32 4.37 2g3vA1 THR 158 HG23 0.04 0.05 0.20 -0.04 1.22 1.47 2g3vA1 ASP 159 H 0.04 0.09 0.12 -0.55 8.40 8.10 2g3vA1 ASP 159 HA 0.05 0.15 0.42 -0.75 4.63 4.49 2g3vA1 ASP 159 HB2 0.03 -0.09 0.15 -0.04 2.71 2.76 2g3vA1 ASP 159 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 2g3vA1 GLU 160 H 0.05 0.00 -0.16 -0.55 8.60 7.95 2g3vA1 GLU 160 HA 0.07 0.03 0.35 -0.75 4.29 3.98 2g3vA1 GLU 160 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2g3vA1 GLU 160 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 2g3vA1 GLU 160 HG2 0.06 0.04 -0.20 -0.04 2.34 2.19 2g3vA1 GLU 160 HG3 0.05 -0.02 0.00 -0.04 2.34 2.34 2g3vA1 GLU 161 H 0.10 0.10 -0.37 -0.55 8.60 7.89 2g3vA1 GLU 161 HA 0.16 -0.03 0.27 -0.75 4.29 3.94 2g3vA1 GLU 161 HB2 0.17 0.38 0.06 -0.04 2.09 2.66 2g3vA1 GLU 161 HB3 0.32 -0.07 0.03 -0.04 1.99 2.23 2g3vA1 GLU 161 HG2 0.13 -0.06 -0.04 -0.04 2.34 2.32 2g3vA1 GLU 161 HG3 0.10 -0.13 -0.01 -0.04 2.34 2.26 2g3vA1 ASN 163 HA 0.04 -0.09 0.34 -0.75 4.76 4.29 2g3vA1 ASN 163 HB2 0.08 0.11 0.11 -0.04 2.88 3.14 2g3vA1 ASN 163 HB3 0.04 -0.10 -0.06 -0.04 2.79 2.63 2g3vA1 ASN 163 HD21 0.03 -0.09 -0.07 -0.04 7.03 6.87 2g3vA1 ASN 163 HD22 0.05 -0.06 -0.16 -0.04 7.74 7.53 2g3vA1 PHE 164 H 0.18 0.65 -0.68 -0.55 8.34 7.93 2g3vA1 PHE 164 HA -0.12 -0.07 0.36 -0.75 4.62 4.03 2g3vA1 PHE 164 HB2 -0.13 0.03 0.11 -0.04 3.15 3.12 2g3vA1 PHE 164 HB3 -0.20 0.25 0.24 -0.04 3.06 3.32 2g3vA1 PHE 164 HD2 -0.70 0.03 -0.04 -0.04 7.28 6.53 2g3vA1 PHE 164 HE2 -0.64 -0.04 -0.07 -0.04 7.38 6.59 2g3vA1 PHE 164 HZ -0.81 -0.09 -0.09 -0.04 7.32 6.29 2g3vA1 TYR 165 H 0.15 0.68 0.17 -0.55 8.29 8.74 2g3vA1 TYR 165 HA -0.39 -0.06 0.37 -0.75 4.56 3.73 2g3vA1 TYR 165 HB2 0.09 0.14 -0.03 -0.04 3.06 3.22 2g3vA1 TYR 165 HB3 0.02 -0.08 -0.18 -0.04 2.98 2.70 2g3vA1 TYR 165 HD2 0.09 0.10 -0.07 -0.04 7.15 7.23 2g3vA1 TYR 165 HE2 0.28 -0.05 0.01 -0.04 6.85 7.04 2g3vA1 ALA 166 H 0.03 0.20 -0.50 -0.55 8.40 7.59 2g3vA1 ALA 166 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2g3vA1 ALA 166 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2g3vA1 ASN 167 H -0.19 0.49 -0.17 -0.55 8.53 8.12 2g3vA1 ASN 167 HA -0.10 0.08 0.62 -0.75 4.76 4.60 2g3vA1 ASN 167 HB2 -0.20 0.13 0.13 -0.04 2.88 2.89 2g3vA1 ASN 167 HB3 -0.15 -0.15 0.00 -0.04 2.79 2.46 2g3vA1 ASN 167 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.90 2g3vA1 ASN 167 HD22 -0.05 -0.06 -0.00 -0.04 7.74 7.59 2g3vA1 LEU 168 H -0.47 0.33 -0.13 -0.55 8.37 7.56 2g3vA1 LEU 168 HA -0.46 -0.18 0.34 -0.75 4.35 3.30 2g3vA1 LEU 168 HB2 -0.55 0.25 0.10 -0.04 1.64 1.39 2g3vA1 LEU 168 HB3 -1.06 -0.13 -0.07 -0.04 1.64 0.34 2g3vA1 LEU 168 HG -1.12 0.15 -0.01 -0.04 1.64 0.62 2g3vA1 LEU 168 HD13 -0.67 -0.01 -0.00 -0.04 0.93 0.21 2g3vA1 LEU 168 HD23 -0.58 -0.04 -0.01 -0.04 0.89 0.21 2g3vA1 LYS 169 H -0.11 -0.17 0.26 -0.55 8.42 7.84 2g3vA1 LYS 169 HA 0.07 0.29 1.00 -0.75 4.32 4.92 2g3vA1 LYS 169 HB2 -0.01 -0.13 0.15 -0.04 1.87 1.84 2g3vA1 LYS 169 HB3 0.03 -0.07 0.05 -0.04 1.79 1.75 2g3vA1 LYS 169 HG2 -0.05 0.54 -0.15 -0.04 1.46 1.75 2g3vA1 LYS 169 HG3 -0.02 -0.11 0.02 -0.04 1.46 1.32 2g3vA1 LYS 169 HD2 0.01 -0.14 0.07 -0.04 1.69 1.60 2g3vA1 LYS 169 HD3 0.01 0.15 0.13 -0.04 1.68 1.93 2g3vA1 LYS 169 HE2 -0.02 0.17 0.03 -0.04 2.99 3.12 2g3vA1 LYS 169 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.86 2g3vA1 THR 170 H 0.06 0.03 0.27 -0.55 8.28 8.09 2g3vA1 THR 170 HA 0.17 0.35 1.03 -0.75 4.39 5.18 2g3vA1 THR 170 HB 0.08 -0.06 0.16 -0.04 4.32 4.46 2g3vA1 THR 170 HG23 0.05 0.05 -0.14 -0.04 1.22 1.15 2g3vA1 ILE 171 H 0.14 0.25 0.15 -0.55 8.25 8.24 2g3vA1 ILE 171 HA 0.36 0.10 0.37 -0.75 4.18 4.26 2g3vA1 ILE 171 HB 0.13 0.11 -0.06 -0.04 1.89 2.04 2g3vA1 ILE 171 HG12 0.05 0.02 0.09 -0.04 1.49 1.60 2g3vA1 ILE 171 HG13 0.09 -0.18 0.11 -0.04 1.21 1.18 2g3vA1 ILE 171 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 2g3vA1 ILE 171 HD13 0.05 0.04 -0.03 -0.04 0.88 0.89 2g3vA1 GLU 172 H 0.11 0.01 -0.34 -0.55 8.60 7.84 2g3vA1 GLU 172 HA 0.08 0.16 0.40 -0.75 4.29 4.17 2g3vA1 GLU 172 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 2g3vA1 GLU 172 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 2g3vA1 GLU 172 HG2 0.06 -0.13 0.06 -0.04 2.34 2.29 2g3vA1 GLU 172 HG3 0.04 0.07 0.02 -0.04 2.34 2.44 2g3vA1 GLN 173 H 0.09 0.06 -0.09 -0.55 8.47 7.99 2g3vA1 GLN 173 HA 0.09 0.10 0.38 -0.75 4.36 4.17 2g3vA1 GLN 173 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2g3vA1 GLN 173 HB3 0.04 -0.06 0.21 -0.04 2.02 2.16 2g3vA1 GLN 173 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.35 2g3vA1 GLN 173 HG3 0.08 0.04 -0.27 -0.04 2.39 2.19 2g3vA1 GLN 173 HE21 0.17 0.03 -0.03 -0.04 6.97 7.10 2g3vA1 GLN 173 HE22 0.10 0.04 -0.04 -0.04 7.69 7.75 2g3vA1 TYR 174 H 0.23 0.33 -0.14 -0.55 8.29 8.17 2g3vA1 TYR 174 HA 0.17 0.07 0.32 -0.75 4.56 4.37 2g3vA1 TYR 174 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 2g3vA1 TYR 174 HB3 0.19 0.02 0.08 -0.04 2.98 3.22 2g3vA1 TYR 174 HD2 0.12 0.02 -0.06 -0.04 7.15 7.20 2g3vA1 TYR 174 HE2 0.32 -0.01 -0.04 -0.04 6.85 7.08 2g3vA1 ASN 175 H 0.19 0.62 -0.20 -0.55 8.53 8.59 2g3vA1 ASN 175 HA -0.10 -0.03 0.37 -0.75 4.76 4.25 2g3vA1 ASN 175 HB2 0.06 0.12 0.17 -0.04 2.88 3.18 2g3vA1 ASN 175 HB3 -0.01 0.01 0.01 -0.04 2.79 2.75 2g3vA1 ASN 175 HD21 0.10 0.01 -0.06 -0.04 7.03 7.04 2g3vA1 ASN 175 HD22 0.08 -0.05 -0.11 -0.04 7.74 7.61 2g3vA1 ASP 176 H 0.05 0.45 -0.27 -0.55 8.40 8.08 2g3vA1 ASP 176 HA -0.03 0.08 0.67 -0.75 4.63 4.59 2g3vA1 ASP 176 HB2 0.05 0.07 0.10 -0.04 2.71 2.89 2g3vA1 ASP 176 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 2g3vA1 TYR 177 H 0.12 0.62 0.05 -0.55 8.29 8.53 2g3vA1 TYR 177 HA -0.10 0.02 0.37 -0.75 4.56 4.10 2g3vA1 TYR 177 HB2 0.09 -0.04 0.04 -0.04 3.06 3.11 2g3vA1 TYR 177 HB3 -0.12 0.10 0.17 -0.04 2.98 3.09 2g3vA1 TYR 177 HD2 -0.23 -0.03 -0.09 -0.04 7.15 6.75 2g3vA1 TYR 177 HE2 -0.49 -0.01 -0.05 -0.04 6.85 6.26 2g3vA1 VAL 178 H -0.18 0.45 -0.21 -0.55 8.24 7.75 2g3vA1 VAL 178 HA -0.25 0.20 0.62 -0.75 4.13 3.94 2g3vA1 VAL 178 HB -0.36 -0.04 0.00 -0.04 2.12 1.68 2g3vA1 VAL 178 HG13 -0.39 0.08 0.02 -0.04 0.97 0.64 2g3vA1 VAL 178 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 2g3vA1 ARG 179 H -0.16 0.34 -0.21 -0.55 8.46 7.89 2g3vA1 ARG 179 HA -0.14 -0.00 0.43 -0.75 4.34 3.87 2g3vA1 ARG 179 HB2 -0.10 0.47 0.39 -0.04 1.90 2.62 2g3vA1 ARG 179 HB3 -0.08 -0.02 0.20 -0.04 1.80 1.86 2g3vA1 ARG 179 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 2g3vA1 ARG 179 HG3 -0.08 0.01 0.13 -0.04 1.67 1.69 2g3vA1 ARG 179 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 2g3vA1 ARG 179 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2g3vA1 ASP 180 H -0.15 0.49 -0.52 -0.55 8.40 7.68 2g3vA1 ASP 180 HA -0.10 -0.04 0.38 -0.75 4.63 4.12 2g3vA1 ASP 180 HB2 -0.11 -0.08 0.07 -0.04 2.71 2.55 2g3vA1 ASP 180 HB3 -0.22 0.22 0.02 -0.04 2.70 2.68 2g3vA1 LEU 181 H -0.16 0.54 -1.07 -0.55 8.37 7.14 2g3vA1 LEU 181 HA -0.11 0.05 0.18 -0.75 4.35 3.71 2g3vA1 LEU 181 HB2 -0.07 0.07 -0.19 -0.04 1.64 1.40 2g3vA1 LEU 181 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.51 2g3vA1 LEU 181 HG -0.08 0.21 -0.09 -0.04 1.64 1.63 2g3vA1 LEU 181 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2g3vA1 LEU 181 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79