============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 6 1.000 45.218 9.072 65.075 -99.200 -91.000 TRP 16 1.040 49.490 0.397 60.215 -99.200 -91.000 TRP6 16 1.020 51.120 2.061 59.649 -99.200 -91.000 HIS 17 0.900 52.596 5.924 65.692 -99.200 -91.000 PHE 35 1.000 54.078 7.021 49.287 -99.200 -91.000 TRP 38 1.040 58.388 11.546 40.791 -99.200 -91.000 TRP6 38 1.020 56.607 13.075 40.319 -99.200 -91.000 TYR 57 0.840 62.053 18.610 41.304 -99.200 -91.000 HIS 59 0.900 60.437 14.385 34.156 -99.200 -91.000 TYR 70 0.840 44.492 17.108 36.338 -99.200 -91.000 TRP 73 1.040 50.328 22.315 37.650 -99.200 -91.000 TRP6 73 1.020 49.701 20.004 37.545 -99.200 -91.000 PHE 92 1.000 40.931 25.703 49.411 -99.200 -91.000 HIS 96 0.900 37.654 18.811 49.189 -99.200 -91.000 HIS 98 0.900 38.903 16.429 44.998 -99.200 -91.000 PHE 105 1.000 57.274 16.662 43.988 -99.200 -91.000 PHE 106 1.000 54.028 18.650 51.353 -99.200 -91.000 PHE 113 1.000 48.162 14.526 51.091 -99.200 -91.000 HIS 116 0.900 36.431 8.797 56.618 -99.200 -91.000 PHE 122 1.000 43.895 4.816 56.274 -99.200 -91.000 HIS 137 0.900 31.954 9.088 44.083 -99.200 -91.000 HIS 140 0.900 41.100 15.284 49.444 -99.200 -91.000 TRP 141 1.040 39.613 16.063 55.978 -99.200 -91.000 TRP6 141 1.020 37.916 14.426 55.560 -99.200 -91.000 PHE 142 1.000 45.485 22.274 52.396 -99.200 -91.000 PHE 150 1.000 51.580 26.159 52.541 -99.200 -91.000 PHE 156 1.000 45.955 27.659 40.597 -99.200 -91.000 TRP 162 1.040 35.176 21.645 44.611 -99.200 -91.000 TRP6 162 1.020 36.865 23.114 43.757 -99.200 -91.000 PHE 166 1.000 26.504 11.752 48.920 -99.200 -91.000 TYR 175 0.840 41.014 13.872 63.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrrA3 SER 1 HA -0.01 -0.08 0.21 -0.75 4.49 3.86 1zrrA3 SER 1 HB2 0.03 0.10 -0.15 -0.04 3.95 3.90 1zrrA3 SER 1 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 1zrrA3 ALA 2 H 0.01 0.24 0.14 -0.55 8.40 8.25 1zrrA3 ALA 2 HA 0.00 0.14 0.87 -0.75 4.34 4.60 1zrrA3 ALA 2 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1zrrA3 LEU 3 H 0.04 0.28 0.20 -0.55 8.37 8.35 1zrrA3 LEU 3 HA 0.11 -0.00 0.84 -0.75 4.35 4.54 1zrrA3 LEU 3 HB2 0.10 0.06 -0.08 -0.04 1.64 1.68 1zrrA3 LEU 3 HB3 0.36 -0.01 0.01 -0.04 1.64 1.96 1zrrA3 LEU 3 HG 0.17 0.01 -0.31 -0.04 1.64 1.47 1zrrA3 LEU 3 HD13 0.06 0.05 -0.12 -0.04 0.93 0.88 1zrrA3 LEU 3 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.32 1zrrA3 THR 4 H 0.11 0.85 0.46 -0.55 8.28 9.16 1zrrA3 THR 4 HA 0.09 0.15 1.10 -0.75 4.39 4.97 1zrrA3 THR 4 HB -0.13 -0.00 -0.03 -0.04 4.32 4.11 1zrrA3 THR 4 HG23 0.26 -0.02 -0.02 -0.04 1.22 1.40 1zrrA3 ILE 5 H -0.34 0.31 0.31 -0.55 8.25 7.98 1zrrA3 ILE 5 HA -0.39 0.06 1.05 -0.75 4.18 4.15 1zrrA3 ILE 5 HB -0.18 -0.11 0.20 -0.04 1.89 1.77 1zrrA3 ILE 5 HG12 -0.31 -0.02 -0.06 -0.04 1.49 1.06 1zrrA3 ILE 5 HG13 0.01 -0.03 -0.48 -0.04 1.21 0.67 1zrrA3 ILE 5 HG23 -1.12 0.02 0.13 -0.04 0.93 -0.08 1zrrA3 ILE 5 HD13 -0.47 -0.01 -0.07 -0.04 0.88 0.29 1zrrA3 PHE 6 H -0.17 0.30 0.16 -0.55 8.34 8.08 1zrrA3 PHE 6 HA -0.03 0.15 1.17 -0.75 4.62 5.15 1zrrA3 PHE 6 HB2 -0.04 -0.06 0.03 -0.04 3.15 3.04 1zrrA3 PHE 6 HB3 0.03 0.14 0.26 -0.04 3.06 3.46 1zrrA3 PHE 6 HD2 -0.04 0.05 -0.36 -0.04 7.28 6.88 1zrrA3 PHE 6 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.16 1zrrA3 PHE 6 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.20 1zrrA3 SER 7 H 0.15 0.37 0.30 -0.55 8.46 8.74 1zrrA3 SER 7 HA 0.00 0.11 0.69 -0.75 4.49 4.55 1zrrA3 SER 7 HB2 0.07 0.11 0.18 -0.04 3.95 4.27 1zrrA3 SER 7 HB3 0.05 -0.21 0.19 -0.04 3.93 3.92 1zrrA3 VAL 8 H 0.05 0.16 0.13 -0.55 8.24 8.03 1zrrA3 VAL 8 HA 0.10 0.19 0.49 -0.75 4.13 4.15 1zrrA3 VAL 8 HB 0.12 0.02 -0.10 -0.04 2.12 2.12 1zrrA3 VAL 8 HG13 0.15 0.00 -0.17 -0.04 0.97 0.92 1zrrA3 VAL 8 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.93 1zrrA3 LYS 9 H 0.06 -0.02 -0.03 -0.55 8.42 7.88 1zrrA3 LYS 9 HA 0.05 0.12 0.47 -0.75 4.32 4.20 1zrrA3 LYS 9 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1zrrA3 LYS 9 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1zrrA3 LYS 9 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 1zrrA3 LYS 9 HG3 0.03 0.03 -0.05 -0.04 1.46 1.42 1zrrA3 LYS 9 HD2 0.03 0.03 0.04 -0.04 1.69 1.76 1zrrA3 LYS 9 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1zrrA3 LYS 9 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zrrA3 LYS 9 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1zrrA3 ASP 10 H 0.06 0.02 -0.27 -0.55 8.40 7.66 1zrrA3 ASP 10 HA 0.02 0.26 0.80 -0.75 4.63 4.96 1zrrA3 ASP 10 HB2 0.04 -0.07 -0.07 -0.04 2.71 2.57 1zrrA3 ASP 10 HB3 0.04 -0.07 -0.12 -0.04 2.70 2.51 1zrrA3 PRO 11 HA 0.08 0.20 0.49 -0.51 4.44 4.70 1zrrA3 PRO 11 HB2 -0.14 0.04 -0.08 -0.04 2.28 2.05 1zrrA3 PRO 11 HB3 0.06 0.08 0.01 -0.04 2.02 2.12 1zrrA3 PRO 11 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.95 1zrrA3 PRO 11 HG3 -0.11 0.10 0.03 -0.04 2.03 2.01 1zrrA3 PRO 11 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 1zrrA3 PRO 11 HD3 -0.00 0.26 0.05 -0.04 3.65 3.92 1zrrA3 GLN 12 H -0.04 0.15 -0.04 -0.55 8.47 8.00 1zrrA3 GLN 12 HA -0.09 0.10 0.35 -0.75 4.36 3.97 1zrrA3 GLN 12 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1zrrA3 GLN 12 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1zrrA3 GLN 12 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1zrrA3 GLN 12 HG3 0.01 -0.00 -0.24 -0.04 2.39 2.12 1zrrA3 GLN 12 HE21 0.01 0.01 -0.14 -0.04 6.97 6.82 1zrrA3 GLN 12 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1zrrA3 ASN 13 H 0.12 0.11 -1.31 -0.55 8.53 6.90 1zrrA3 ASN 13 HA 0.10 0.15 0.87 -0.75 4.76 5.14 1zrrA3 ASN 13 HB2 0.10 0.04 0.04 -0.04 2.88 3.01 1zrrA3 ASN 13 HB3 0.07 0.02 -0.08 -0.04 2.79 2.76 1zrrA3 ASN 13 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 1zrrA3 ASN 13 HD22 0.02 0.01 -0.11 -0.04 7.74 7.63 1zrrA3 SER 14 H 0.11 0.17 0.09 -0.55 8.46 8.29 1zrrA3 SER 14 HA -0.10 0.29 1.04 -0.75 4.49 4.97 1zrrA3 SER 14 HB2 -0.17 -0.05 -0.04 -0.04 3.95 3.65 1zrrA3 SER 14 HB3 -0.15 0.02 0.01 -0.04 3.93 3.77 1zrrA3 LEU 15 H -0.09 0.39 0.24 -0.55 8.37 8.37 1zrrA3 LEU 15 HA 0.01 0.12 0.66 -0.75 4.35 4.39 1zrrA3 LEU 15 HB2 -0.04 0.04 0.00 -0.04 1.64 1.59 1zrrA3 LEU 15 HB3 0.02 0.00 0.08 -0.04 1.64 1.70 1zrrA3 LEU 15 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1zrrA3 LEU 15 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 1zrrA3 LEU 15 HD23 0.03 -0.01 -0.27 -0.04 0.89 0.60 1zrrA3 TRP 16 H -0.01 0.21 -0.15 -0.55 7.97 7.48 1zrrA3 TRP 16 HA -0.07 0.10 0.61 -0.75 4.62 4.50 1zrrA3 TRP 16 HB2 -0.11 0.10 -0.24 -0.04 3.23 2.94 1zrrA3 TRP 16 HB3 -0.18 -0.04 0.07 -0.04 3.23 3.03 1zrrA3 TRP 16 HD1 -0.04 0.03 0.01 -0.04 7.22 7.18 1zrrA3 TRP 16 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.04 1zrrA3 TRP 16 HE3 -0.13 -0.02 -0.20 -0.04 7.59 7.21 1zrrA3 TRP 16 HZ2 -0.06 -0.05 -0.15 -0.04 7.44 7.13 1zrrA3 TRP 16 HZ3 -0.12 0.21 0.06 -0.04 7.13 7.24 1zrrA3 TRP 16 HH2 -0.09 -0.09 -0.22 -0.04 7.19 6.75 1zrrA3 HIS 17 H -0.36 0.20 0.06 -0.55 8.41 7.77 1zrrA3 HIS 17 HA -0.16 0.27 1.10 -0.75 4.63 5.09 1zrrA3 HIS 17 HB2 -0.15 -0.02 0.01 -0.04 3.26 3.06 1zrrA3 HIS 17 HB3 -0.22 -0.01 0.16 -0.04 3.20 3.08 1zrrA3 HIS 17 HD2 -0.12 -0.02 -0.09 -0.04 6.97 6.69 1zrrA3 HIS 17 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1zrrA3 SER 18 H -0.62 0.51 0.29 -0.55 8.46 8.09 1zrrA3 SER 18 HA -0.57 0.09 0.57 -0.75 4.49 3.83 1zrrA3 SER 18 HB2 -2.30 -0.02 -0.41 -0.04 3.95 1.19 1zrrA3 SER 18 HB3 -0.39 -0.07 -0.18 -0.04 3.93 3.25 1zrrA3 THR 19 H -0.18 0.16 0.05 -0.55 8.28 7.76 1zrrA3 THR 19 HA -0.01 0.24 1.08 -0.75 4.39 4.94 1zrrA3 THR 19 HB -0.07 -0.07 0.19 -0.04 4.32 4.32 1zrrA3 THR 19 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.89 1zrrA3 ASN 20 H 0.10 0.25 -0.03 -0.55 8.53 8.30 1zrrA3 ASN 20 HA 0.01 0.22 0.95 -0.75 4.76 5.19 1zrrA3 ASN 20 HB2 0.10 -0.00 -0.05 -0.04 2.88 2.88 1zrrA3 ASN 20 HB3 0.02 -0.25 0.07 -0.04 2.79 2.59 1zrrA3 ASN 20 HD21 -0.01 0.05 0.14 -0.04 7.03 7.17 1zrrA3 ASN 20 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.63 1zrrA3 ALA 21 H 0.00 0.15 0.18 -0.55 8.40 8.18 1zrrA3 ALA 21 HA 0.02 0.24 0.64 -0.75 4.34 4.49 1zrrA3 ALA 21 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1zrrA3 GLU 22 H -0.02 0.05 0.07 -0.55 8.60 8.15 1zrrA3 GLU 22 HA -0.10 0.19 0.58 -0.75 4.29 4.21 1zrrA3 GLU 22 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1zrrA3 GLU 22 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 1zrrA3 GLU 22 HG2 -0.05 -0.00 -0.23 -0.04 2.34 2.02 1zrrA3 GLU 22 HG3 -0.04 0.04 0.00 -0.04 2.34 2.31 1zrrA3 GLU 23 H -0.02 0.06 -0.07 -0.55 8.60 8.03 1zrrA3 GLU 23 HA -0.03 0.11 0.32 -0.75 4.29 3.94 1zrrA3 GLU 23 HB2 0.05 -0.07 0.06 -0.04 2.09 2.10 1zrrA3 GLU 23 HB3 0.18 0.08 -0.13 -0.04 1.99 2.08 1zrrA3 GLU 23 HG2 0.09 0.04 0.04 -0.04 2.34 2.47 1zrrA3 GLU 23 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1zrrA3 ILE 24 H -0.10 0.01 -1.06 -0.55 8.25 6.55 1zrrA3 ILE 24 HA -0.21 0.09 0.40 -0.75 4.18 3.71 1zrrA3 ILE 24 HB -0.13 0.11 0.07 -0.04 1.89 1.90 1zrrA3 ILE 24 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 1zrrA3 ILE 24 HG13 0.09 -0.21 -0.05 -0.04 1.21 1.00 1zrrA3 ILE 24 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.47 1zrrA3 ILE 24 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1zrrA3 GLN 25 H -0.64 0.35 -0.09 -0.55 8.47 7.55 1zrrA3 GLN 25 HA -1.50 0.04 0.33 -0.75 4.36 2.48 1zrrA3 GLN 25 HB2 -0.77 -0.01 0.05 -0.04 2.15 1.37 1zrrA3 GLN 25 HB3 -1.19 0.09 0.16 -0.04 2.02 1.04 1zrrA3 GLN 25 HG2 -0.18 -0.05 0.01 -0.04 2.40 2.13 1zrrA3 GLN 25 HG3 -0.29 0.13 0.06 -0.04 2.39 2.25 1zrrA3 GLN 25 HE21 -0.11 -0.02 -0.16 -0.04 6.97 6.64 1zrrA3 GLN 25 HE22 -0.08 0.01 -0.18 -0.04 7.69 7.40 1zrrA3 GLN 26 H -0.28 0.38 -0.52 -0.55 8.47 7.50 1zrrA3 GLN 26 HA -0.14 0.06 0.35 -0.75 4.36 3.87 1zrrA3 GLN 26 HB2 -0.10 -0.00 0.01 -0.04 2.15 2.01 1zrrA3 GLN 26 HB3 -0.11 0.05 0.03 -0.04 2.02 1.95 1zrrA3 GLN 26 HG2 -0.08 0.04 -0.21 -0.04 2.40 2.11 1zrrA3 GLN 26 HG3 -0.07 -0.01 -0.03 -0.04 2.39 2.25 1zrrA3 GLN 26 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1zrrA3 GLN 26 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.56 1zrrA3 GLN 27 H -0.23 0.42 -0.19 -0.55 8.47 7.93 1zrrA3 GLN 27 HA -0.20 0.03 0.41 -0.75 4.36 3.85 1zrrA3 GLN 27 HB2 -0.39 0.03 0.12 -0.04 2.15 1.87 1zrrA3 GLN 27 HB3 -0.44 0.02 0.11 -0.04 2.02 1.67 1zrrA3 GLN 27 HG2 -0.29 0.01 -0.13 -0.04 2.40 1.96 1zrrA3 GLN 27 HG3 -0.35 -0.03 0.02 -0.04 2.39 2.00 1zrrA3 GLN 27 HE21 -1.27 0.07 -0.05 -0.04 6.97 5.67 1zrrA3 GLN 27 HE22 -5.37 -0.03 -0.11 -0.04 7.69 2.13 1zrrA3 LEU 28 H -0.28 0.82 -0.13 -0.55 8.37 8.23 1zrrA3 LEU 28 HA -0.25 0.05 0.41 -0.75 4.35 3.81 1zrrA3 LEU 28 HB2 -0.24 0.09 0.05 -0.04 1.64 1.50 1zrrA3 LEU 28 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.53 1zrrA3 LEU 28 HG 0.06 -0.02 -0.08 -0.04 1.64 1.55 1zrrA3 LEU 28 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1zrrA3 LEU 28 HD23 -0.15 0.04 -0.09 -0.04 0.89 0.65 1zrrA3 ASN 29 H -0.17 0.54 0.01 -0.55 8.53 8.37 1zrrA3 ASN 29 HA -0.05 0.18 0.50 -0.75 4.76 4.63 1zrrA3 ASN 29 HB2 -0.02 -0.07 0.11 -0.04 2.88 2.86 1zrrA3 ASN 29 HB3 -0.08 0.02 0.07 -0.04 2.79 2.76 1zrrA3 ASN 29 HD21 0.04 0.30 0.28 -0.04 7.03 7.60 1zrrA3 ASN 29 HD22 0.02 -0.14 0.03 -0.04 7.74 7.61 1zrrA3 ALA 30 H -0.14 0.20 -1.06 -0.55 8.40 6.85 1zrrA3 ALA 30 HA -0.07 -0.03 0.43 -0.75 4.34 3.92 1zrrA3 ALA 30 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 1zrrA3 LYS 31 H -0.18 0.56 -0.18 -0.55 8.42 8.07 1zrrA3 LYS 31 HA -0.12 0.08 0.62 -0.75 4.32 4.15 1zrrA3 LYS 31 HB2 -0.38 0.11 0.15 -0.04 1.87 1.71 1zrrA3 LYS 31 HB3 -0.28 -0.04 0.05 -0.04 1.79 1.48 1zrrA3 LYS 31 HG2 -0.42 -0.04 0.00 -0.04 1.46 0.97 1zrrA3 LYS 31 HG3 -0.15 -0.02 0.05 -0.04 1.46 1.31 1zrrA3 LYS 31 HD2 -0.13 0.01 -0.22 -0.04 1.69 1.31 1zrrA3 LYS 31 HD3 -0.25 0.03 -0.03 -0.04 1.68 1.40 1zrrA3 LYS 31 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1zrrA3 LYS 31 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1zrrA3 GLY 32 H -0.09 0.34 -0.66 -0.55 8.43 7.48 1zrrA3 GLY 32 HA2 -0.04 0.01 0.25 -0.51 4.01 3.71 1zrrA3 GLY 32 HA3 -0.05 0.10 0.70 -0.51 4.01 4.25 1zrrA3 VAL 33 H -0.08 0.17 -0.02 -0.55 8.24 7.76 1zrrA3 VAL 33 HA -0.04 0.26 0.80 -0.75 4.13 4.40 1zrrA3 VAL 33 HB -0.05 -0.17 -0.52 -0.04 2.12 1.33 1zrrA3 VAL 33 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1zrrA3 VAL 33 HG23 -0.15 0.04 -0.18 -0.04 0.95 0.62 1zrrA3 ARG 34 H -0.02 0.37 0.30 -0.55 8.46 8.56 1zrrA3 ARG 34 HA 0.04 0.15 0.65 -0.75 4.34 4.42 1zrrA3 ARG 34 HB2 0.02 0.08 0.03 -0.04 1.90 1.99 1zrrA3 ARG 34 HB3 -0.03 -0.25 0.07 -0.04 1.80 1.54 1zrrA3 ARG 34 HG2 0.02 0.06 -0.09 -0.04 1.67 1.62 1zrrA3 ARG 34 HG3 0.06 0.04 0.03 -0.04 1.67 1.76 1zrrA3 ARG 34 HD2 0.08 0.01 -0.13 -0.04 3.22 3.13 1zrrA3 ARG 34 HD3 0.05 -0.04 -0.26 -0.04 3.22 2.93 1zrrA3 PHE 35 H 0.09 0.22 0.23 -0.55 8.34 8.32 1zrrA3 PHE 35 HA -0.13 0.29 0.74 -0.75 4.62 4.76 1zrrA3 PHE 35 HB2 -0.08 0.05 -0.27 -0.04 3.15 2.80 1zrrA3 PHE 35 HB3 -0.06 -0.05 -0.04 -0.04 3.06 2.88 1zrrA3 PHE 35 HD2 -0.11 0.05 -0.03 -0.04 7.28 7.14 1zrrA3 PHE 35 HE2 -0.13 -0.00 -0.03 -0.04 7.38 7.18 1zrrA3 PHE 35 HZ -0.11 -0.00 -0.02 -0.04 7.32 7.14 1zrrA3 GLU 36 H -0.45 0.27 0.27 -0.55 8.60 8.14 1zrrA3 GLU 36 HA 0.10 0.07 0.41 -0.75 4.29 4.12 1zrrA3 GLU 36 HB2 -0.15 -0.02 -0.22 -0.04 2.09 1.65 1zrrA3 GLU 36 HB3 0.14 -0.08 0.05 -0.04 1.99 2.07 1zrrA3 GLU 36 HG2 0.18 0.04 0.34 -0.04 2.34 2.86 1zrrA3 GLU 36 HG3 0.18 0.01 0.00 -0.04 2.34 2.49 1zrrA3 ARG 37 H 0.13 0.23 0.08 -0.55 8.46 8.35 1zrrA3 ARG 37 HA -0.19 0.09 0.65 -0.75 4.34 4.13 1zrrA3 ARG 37 HB2 0.10 0.00 0.09 -0.04 1.90 2.05 1zrrA3 ARG 37 HB3 0.03 0.02 0.01 -0.04 1.80 1.81 1zrrA3 ARG 37 HG2 0.01 0.22 -0.38 -0.04 1.67 1.48 1zrrA3 ARG 37 HG3 0.09 -0.10 -0.40 -0.04 1.67 1.23 1zrrA3 ARG 37 HD2 0.06 0.00 -0.05 -0.04 3.22 3.18 1zrrA3 ARG 37 HD3 0.10 -0.00 -0.10 -0.04 3.22 3.18 1zrrA3 TRP 38 H -0.04 0.25 0.00 -0.55 7.97 7.64 1zrrA3 TRP 38 HA 0.11 0.18 0.91 -0.75 4.62 5.06 1zrrA3 TRP 38 HB2 0.13 0.05 0.02 -0.04 3.23 3.40 1zrrA3 TRP 38 HB3 0.13 0.01 0.09 -0.04 3.23 3.43 1zrrA3 TRP 38 HD1 0.08 0.22 -0.63 -0.04 7.22 6.85 1zrrA3 TRP 38 HE1 0.05 0.02 -0.09 -0.04 10.20 10.14 1zrrA3 TRP 38 HE3 -0.39 0.02 -0.03 -0.04 7.59 7.15 1zrrA3 TRP 38 HZ2 0.04 0.04 -0.12 -0.04 7.44 7.36 1zrrA3 TRP 38 HZ3 -0.25 -0.03 -0.10 -0.04 7.13 6.70 1zrrA3 TRP 38 HH2 0.04 0.01 -0.18 -0.04 7.19 7.02 1zrrA3 GLN 39 H 0.33 0.22 0.20 -0.55 8.47 8.67 1zrrA3 GLN 39 HA 0.27 0.14 0.80 -0.75 4.36 4.81 1zrrA3 GLN 39 HB2 0.15 -0.02 -0.03 -0.04 2.15 2.21 1zrrA3 GLN 39 HB3 0.14 0.07 0.06 -0.04 2.02 2.25 1zrrA3 GLN 39 HG2 0.11 -0.01 -0.08 -0.04 2.40 2.38 1zrrA3 GLN 39 HG3 0.15 0.21 -0.16 -0.04 2.39 2.55 1zrrA3 GLN 39 HE21 0.12 0.01 -0.09 -0.04 6.97 6.97 1zrrA3 GLN 39 HE22 0.15 0.06 -0.07 -0.04 7.69 7.78 1zrrA3 ALA 40 H 0.25 0.16 0.18 -0.55 8.40 8.44 1zrrA3 ALA 40 HA 0.11 0.18 0.88 -0.75 4.34 4.75 1zrrA3 ALA 40 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1zrrA3 ASP 41 H -0.00 0.13 0.21 -0.55 8.40 8.19 1zrrA3 ASP 41 HA 0.03 0.21 0.81 -0.75 4.63 4.93 1zrrA3 ASP 41 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1zrrA3 ASP 41 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1zrrA3 ARG 42 H -0.02 -0.07 0.00 -0.55 8.46 7.82 1zrrA3 ARG 42 HA -0.01 0.18 0.73 -0.75 4.34 4.48 1zrrA3 ARG 42 HB2 -0.05 -0.03 0.01 -0.04 1.90 1.79 1zrrA3 ARG 42 HB3 -0.03 0.05 0.00 -0.04 1.80 1.78 1zrrA3 ARG 42 HG2 -0.03 0.06 -0.04 -0.04 1.67 1.62 1zrrA3 ARG 42 HG3 -0.05 -0.08 -0.01 -0.04 1.67 1.49 1zrrA3 ARG 42 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.14 1zrrA3 ARG 42 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.10 1zrrA3 ASP 43 H -0.00 0.13 0.11 -0.55 8.40 8.09 1zrrA3 ASP 43 HA 0.02 0.14 0.72 -0.75 4.63 4.76 1zrrA3 ASP 43 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1zrrA3 ASP 43 HB3 0.01 -0.04 0.16 -0.04 2.70 2.78 1zrrA3 LEU 44 H 0.04 0.18 0.14 -0.55 8.37 8.18 1zrrA3 LEU 44 HA 0.02 0.11 0.64 -0.75 4.35 4.37 1zrrA3 LEU 44 HB2 0.06 0.04 0.05 -0.04 1.64 1.75 1zrrA3 LEU 44 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1zrrA3 LEU 44 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 1zrrA3 LEU 44 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 1zrrA3 LEU 44 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1zrrA3 GLY 45 H 0.03 0.09 -0.09 -0.55 8.43 7.91 1zrrA3 GLY 45 HA2 0.03 0.16 0.55 -0.51 4.01 4.23 1zrrA3 GLY 45 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 1zrrA3 ALA 46 H 0.02 0.16 0.08 -0.55 8.40 8.11 1zrrA3 ALA 46 HA 0.02 0.12 0.55 -0.75 4.34 4.28 1zrrA3 ALA 46 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 1zrrA3 ALA 47 H 0.03 0.37 0.14 -0.55 8.40 8.40 1zrrA3 ALA 47 HA 0.02 0.17 0.92 -0.75 4.34 4.70 1zrrA3 ALA 47 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1zrrA3 PRO 48 HA 0.02 0.13 0.44 -0.51 4.44 4.52 1zrrA3 PRO 48 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1zrrA3 PRO 48 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 1zrrA3 PRO 48 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1zrrA3 PRO 48 HG3 0.01 0.06 0.02 -0.04 2.03 2.09 1zrrA3 PRO 48 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1zrrA3 PRO 48 HD3 0.02 0.18 -0.22 -0.04 3.65 3.58 1zrrA3 THR 49 H 0.02 0.13 -0.15 -0.55 8.28 7.74 1zrrA3 THR 49 HA 0.02 0.26 0.90 -0.75 4.39 4.82 1zrrA3 THR 49 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 1zrrA3 THR 49 HG23 0.01 0.05 -0.15 -0.04 1.22 1.10 1zrrA3 ALA 50 H 0.03 0.28 0.11 -0.55 8.40 8.27 1zrrA3 ALA 50 HA 0.07 0.14 0.52 -0.75 4.34 4.32 1zrrA3 ALA 50 HB3 0.07 0.05 -0.00 -0.04 1.41 1.49 1zrrA3 GLU 51 H 0.03 0.10 -0.20 -0.55 8.60 7.97 1zrrA3 GLU 51 HA 0.02 0.08 0.29 -0.75 4.29 3.94 1zrrA3 GLU 51 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1zrrA3 GLU 51 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 1zrrA3 GLU 51 HG2 0.02 -0.10 0.07 -0.04 2.34 2.29 1zrrA3 GLU 51 HG3 0.01 0.07 0.03 -0.04 2.34 2.40 1zrrA3 THR 52 H 0.02 0.13 -0.55 -0.55 8.28 7.33 1zrrA3 THR 52 HA -0.01 0.13 0.51 -0.75 4.39 4.26 1zrrA3 THR 52 HB 0.01 0.05 0.03 -0.04 4.32 4.37 1zrrA3 THR 52 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1zrrA3 VAL 53 H 0.04 0.09 -0.14 -0.55 8.24 7.68 1zrrA3 VAL 53 HA 0.01 0.06 0.40 -0.75 4.13 3.85 1zrrA3 VAL 53 HB 0.13 -0.04 0.15 -0.04 2.12 2.33 1zrrA3 VAL 53 HG13 0.32 0.01 -0.11 -0.04 0.97 1.15 1zrrA3 VAL 53 HG23 0.08 0.04 0.02 -0.04 0.95 1.06 1zrrA3 ILE 54 H 0.08 0.94 -0.03 -0.55 8.25 8.69 1zrrA3 ILE 54 HA 0.16 0.03 0.30 -0.75 4.18 3.92 1zrrA3 ILE 54 HB 0.05 0.08 -0.04 -0.04 1.89 1.94 1zrrA3 ILE 54 HG12 0.14 0.02 -0.12 -0.04 1.49 1.50 1zrrA3 ILE 54 HG13 0.12 -0.04 -0.05 -0.04 1.21 1.21 1zrrA3 ILE 54 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1zrrA3 ILE 54 HD13 0.08 -0.02 -0.32 -0.04 0.88 0.59 1zrrA3 ALA 55 H -0.00 0.32 -0.54 -0.55 8.40 7.63 1zrrA3 ALA 55 HA -0.05 0.00 0.38 -0.75 4.34 3.92 1zrrA3 ALA 55 HB3 -0.04 0.08 0.12 -0.04 1.41 1.53 1zrrA3 ALA 56 H -0.12 0.40 -0.50 -0.55 8.40 7.64 1zrrA3 ALA 56 HA -0.18 0.06 0.54 -0.75 4.34 4.01 1zrrA3 ALA 56 HB3 -0.41 0.01 0.10 -0.04 1.41 1.06 1zrrA3 TYR 57 H -0.09 0.33 -0.31 -0.55 8.29 7.67 1zrrA3 TYR 57 HA -0.01 0.16 0.86 -0.75 4.56 4.82 1zrrA3 TYR 57 HB2 -0.13 0.04 0.00 -0.04 3.06 2.93 1zrrA3 TYR 57 HB3 -0.20 -0.07 0.04 -0.04 2.98 2.71 1zrrA3 TYR 57 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.02 1zrrA3 TYR 57 HE2 0.13 -0.04 -0.24 -0.04 6.85 6.67 1zrrA3 GLN 58 H -0.04 0.59 0.01 -0.55 8.47 8.49 1zrrA3 GLN 58 HA -0.17 -0.04 0.29 -0.75 4.36 3.68 1zrrA3 GLN 58 HB2 -0.09 0.09 0.04 -0.04 2.15 2.15 1zrrA3 GLN 58 HB3 -0.09 0.06 0.01 -0.04 2.02 1.96 1zrrA3 GLN 58 HG2 -0.15 0.03 -0.07 -0.04 2.40 2.16 1zrrA3 GLN 58 HG3 -0.23 -0.07 -0.08 -0.04 2.39 1.97 1zrrA3 GLN 58 HE21 -0.17 -0.02 -0.12 -0.04 6.97 6.63 1zrrA3 GLN 58 HE22 -0.11 0.01 -0.10 -0.04 7.69 7.45 1zrrA3 HIS 59 H -0.00 0.18 -0.63 -0.55 8.41 7.40 1zrrA3 HIS 59 HA -0.15 0.04 0.28 -0.75 4.63 4.05 1zrrA3 HIS 59 HB2 -0.12 0.01 0.03 -0.04 3.26 3.14 1zrrA3 HIS 59 HB3 -0.13 0.06 0.00 -0.04 3.20 3.09 1zrrA3 HIS 59 HD2 -0.12 0.06 0.05 -0.04 6.97 6.91 1zrrA3 HIS 59 HE1 -0.23 -0.00 -0.08 -0.04 7.75 7.40 1zrrA3 ALA 60 H -0.71 0.32 -0.19 -0.55 8.40 7.27 1zrrA3 ALA 60 HA -1.28 0.04 0.39 -0.75 4.34 2.74 1zrrA3 ALA 60 HB3 -1.47 0.00 0.09 -0.04 1.41 -0.00 1zrrA3 ILE 61 H -0.31 0.32 -0.07 -0.55 8.25 7.64 1zrrA3 ILE 61 HA -0.05 0.01 0.38 -0.75 4.18 3.77 1zrrA3 ILE 61 HB -0.16 -0.00 -0.00 -0.04 1.89 1.69 1zrrA3 ILE 61 HG12 -0.46 -0.04 -0.09 -0.04 1.49 0.86 1zrrA3 ILE 61 HG13 -0.39 0.19 0.02 -0.04 1.21 0.98 1zrrA3 ILE 61 HG23 0.09 0.02 -0.07 -0.04 0.93 0.93 1zrrA3 ILE 61 HD13 -1.38 -0.02 -0.32 -0.04 0.88 -0.89 1zrrA3 ASP 62 H -0.32 0.89 -0.34 -0.55 8.40 8.09 1zrrA3 ASP 62 HA -0.28 -0.05 0.30 -0.75 4.63 3.84 1zrrA3 ASP 62 HB2 -0.19 -0.05 -0.08 -0.04 2.71 2.35 1zrrA3 ASP 62 HB3 -0.17 0.18 0.12 -0.04 2.70 2.78 1zrrA3 LYS 63 H -0.24 0.50 -0.55 -0.55 8.42 7.57 1zrrA3 LYS 63 HA -0.08 0.05 0.55 -0.75 4.32 4.08 1zrrA3 LYS 63 HB2 -0.17 0.15 0.15 -0.04 1.87 1.96 1zrrA3 LYS 63 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.65 1zrrA3 LYS 63 HG2 -0.08 -0.06 0.00 -0.04 1.46 1.28 1zrrA3 LYS 63 HG3 -0.22 0.32 0.13 -0.04 1.46 1.66 1zrrA3 LYS 63 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 1zrrA3 LYS 63 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1zrrA3 LYS 63 HE2 -0.41 0.03 0.06 -0.04 2.99 2.64 1zrrA3 LYS 63 HE3 -0.19 -0.00 0.03 -0.04 2.99 2.79 1zrrA3 LEU 64 H -0.07 0.31 -0.09 -0.55 8.37 7.97 1zrrA3 LEU 64 HA 0.10 0.02 0.40 -0.75 4.35 4.11 1zrrA3 LEU 64 HB2 0.15 0.12 0.16 -0.04 1.64 2.03 1zrrA3 LEU 64 HB3 0.35 -0.02 -0.05 -0.04 1.64 1.88 1zrrA3 LEU 64 HG 0.19 -0.01 -0.01 -0.04 1.64 1.77 1zrrA3 LEU 64 HD13 0.06 0.02 -0.02 -0.04 0.93 0.94 1zrrA3 LEU 64 HD23 0.36 -0.01 -0.09 -0.04 0.89 1.10 1zrrA3 VAL 65 H -0.04 0.48 -0.25 -0.55 8.24 7.88 1zrrA3 VAL 65 HA 0.22 -0.01 0.17 -0.75 4.13 3.75 1zrrA3 VAL 65 HB -0.02 0.06 -0.12 -0.04 2.12 2.00 1zrrA3 VAL 65 HG13 0.28 -0.01 -0.05 -0.04 0.97 1.14 1zrrA3 VAL 65 HG23 -0.30 0.03 -0.03 -0.04 0.95 0.61 1zrrA3 ALA 66 H -0.03 0.24 -0.52 -0.55 8.40 7.55 1zrrA3 ALA 66 HA -0.02 -0.00 0.35 -0.75 4.34 3.91 1zrrA3 ALA 66 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 1zrrA3 GLU 67 H 0.00 0.28 -0.15 -0.55 8.60 8.19 1zrrA3 GLU 67 HA -0.01 0.10 0.63 -0.75 4.29 4.25 1zrrA3 GLU 67 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1zrrA3 GLU 67 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 1zrrA3 GLU 67 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 1zrrA3 GLU 67 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1zrrA3 LYS 68 H 0.00 0.41 0.03 -0.55 8.42 8.31 1zrrA3 LYS 68 HA -0.18 0.10 0.56 -0.75 4.32 4.04 1zrrA3 LYS 68 HB2 0.05 0.14 0.03 -0.04 1.87 2.04 1zrrA3 LYS 68 HB3 -0.69 -0.07 0.12 -0.04 1.79 1.11 1zrrA3 LYS 68 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.36 1zrrA3 LYS 68 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1zrrA3 LYS 68 HD2 0.13 -0.02 -0.00 -0.04 1.69 1.76 1zrrA3 LYS 68 HD3 0.33 -0.01 0.00 -0.04 1.68 1.95 1zrrA3 LYS 68 HE2 0.05 0.03 0.03 -0.04 2.99 3.06 1zrrA3 LYS 68 HE3 0.17 -0.07 0.05 -0.04 2.99 3.09 1zrrA3 GLY 69 H -0.04 0.21 -0.92 -0.55 8.43 7.13 1zrrA3 GLY 69 HA2 0.07 -0.14 0.39 -0.51 4.01 3.81 1zrrA3 GLY 69 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1zrrA3 TYR 70 H 0.35 -0.11 0.02 -0.55 8.29 8.00 1zrrA3 TYR 70 HA 0.12 0.07 0.57 -0.75 4.56 4.57 1zrrA3 TYR 70 HB2 0.38 -0.06 -0.03 -0.04 3.06 3.31 1zrrA3 TYR 70 HB3 0.16 -0.06 0.04 -0.04 2.98 3.08 1zrrA3 TYR 70 HD2 0.26 -0.09 -0.07 -0.04 7.15 7.21 1zrrA3 TYR 70 HE2 0.14 -0.06 -0.07 -0.04 6.85 6.82 1zrrA3 GLN 71 H 0.27 0.05 0.15 -0.55 8.47 8.40 1zrrA3 GLN 71 HA 0.13 0.08 0.43 -0.75 4.36 4.24 1zrrA3 GLN 71 HB2 0.13 -0.01 0.22 -0.04 2.15 2.45 1zrrA3 GLN 71 HB3 0.16 -0.03 0.35 -0.04 2.02 2.46 1zrrA3 GLN 71 HG2 0.08 0.03 0.04 -0.04 2.40 2.51 1zrrA3 GLN 71 HG3 0.08 -0.06 0.04 -0.04 2.39 2.42 1zrrA3 GLN 71 HE21 0.10 -0.10 -0.31 -0.04 6.97 6.61 1zrrA3 GLN 71 HE22 0.10 0.05 -0.30 -0.04 7.69 7.50 1zrrA3 SER 72 H 0.20 0.28 0.22 -0.55 8.46 8.61 1zrrA3 SER 72 HA 0.14 0.20 0.84 -0.75 4.49 4.93 1zrrA3 SER 72 HB2 0.25 0.04 0.07 -0.04 3.95 4.27 1zrrA3 SER 72 HB3 0.09 -0.02 0.04 -0.04 3.93 3.99 1zrrA3 TRP 73 H 0.09 0.24 0.20 -0.55 7.97 7.95 1zrrA3 TRP 73 HA -0.03 0.01 0.90 -0.75 4.62 4.74 1zrrA3 TRP 73 HB2 0.01 0.08 -0.24 -0.04 3.23 3.04 1zrrA3 TRP 73 HB3 -0.06 -0.03 -0.01 -0.04 3.23 3.09 1zrrA3 TRP 73 HD1 -0.08 -0.07 -0.27 -0.04 7.22 6.76 1zrrA3 TRP 73 HE1 -0.00 -0.09 -0.06 -0.04 10.20 10.00 1zrrA3 TRP 73 HE3 0.08 0.04 -0.12 -0.04 7.59 7.54 1zrrA3 TRP 73 HZ2 0.02 -0.05 -0.16 -0.04 7.44 7.21 1zrrA3 TRP 73 HZ3 0.07 0.01 -0.13 -0.04 7.13 7.03 1zrrA3 TRP 73 HH2 0.01 -0.02 -0.11 -0.04 7.19 7.03 1zrrA3 ASP 74 H -0.50 0.58 0.30 -0.55 8.40 8.23 1zrrA3 ASP 74 HA -0.03 0.06 0.49 -0.75 4.63 4.39 1zrrA3 ASP 74 HB2 -2.22 -0.06 -0.44 -0.04 2.71 -0.05 1zrrA3 ASP 74 HB3 -0.48 0.05 -0.07 -0.04 2.70 2.16 1zrrA3 VAL 75 H 0.00 0.16 0.17 -0.55 8.24 8.02 1zrrA3 VAL 75 HA 0.08 0.14 1.11 -0.75 4.13 4.70 1zrrA3 VAL 75 HB 0.11 -0.04 -0.07 -0.04 2.12 2.08 1zrrA3 VAL 75 HG13 0.03 -0.04 -0.04 -0.04 0.97 0.88 1zrrA3 VAL 75 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1zrrA3 ILE 76 H 0.02 0.44 0.19 -0.55 8.25 8.34 1zrrA3 ILE 76 HA -0.00 0.10 0.81 -0.75 4.18 4.33 1zrrA3 ILE 76 HB -0.05 0.02 -0.08 -0.04 1.89 1.74 1zrrA3 ILE 76 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 1zrrA3 ILE 76 HG13 0.03 0.01 -0.32 -0.04 1.21 0.89 1zrrA3 ILE 76 HG23 0.00 0.03 0.00 -0.04 0.93 0.93 1zrrA3 ILE 76 HD13 -0.06 -0.03 -0.07 -0.04 0.88 0.68 1zrrA3 SER 77 H -0.11 0.16 -0.00 -0.55 8.46 7.96 1zrrA3 SER 77 HA -0.66 0.28 0.61 -0.75 4.49 3.97 1zrrA3 SER 77 HB2 -0.17 0.13 -0.05 -0.04 3.95 3.82 1zrrA3 SER 77 HB3 -0.10 -0.08 -0.37 -0.04 3.93 3.33 1zrrA3 LEU 78 H -0.41 0.13 0.12 -0.55 8.37 7.66 1zrrA3 LEU 78 HA -0.07 0.23 0.95 -0.75 4.35 4.70 1zrrA3 LEU 78 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.50 1zrrA3 LEU 78 HB3 -0.02 0.08 0.03 -0.04 1.64 1.68 1zrrA3 LEU 78 HG -0.02 0.07 0.07 -0.04 1.64 1.72 1zrrA3 LEU 78 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1zrrA3 LEU 78 HD23 -0.00 0.04 0.17 -0.04 0.89 1.06 1zrrA3 ARG 79 H -0.02 0.12 0.19 -0.55 8.46 8.20 1zrrA3 ARG 79 HA -0.00 0.21 0.72 -0.75 4.34 4.52 1zrrA3 ARG 79 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 1zrrA3 ARG 79 HB3 0.01 -0.09 0.15 -0.04 1.80 1.84 1zrrA3 ARG 79 HG2 0.01 0.06 0.03 -0.04 1.67 1.74 1zrrA3 ARG 79 HG3 0.02 -0.10 0.04 -0.04 1.67 1.59 1zrrA3 ARG 79 HD2 0.02 0.03 0.07 -0.04 3.22 3.29 1zrrA3 ARG 79 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1zrrA3 ALA 80 H 0.04 0.23 0.11 -0.55 8.40 8.24 1zrrA3 ALA 80 HA 0.07 0.11 0.40 -0.75 4.34 4.17 1zrrA3 ALA 80 HB3 0.06 0.03 0.20 -0.04 1.41 1.66 1zrrA3 ASP 81 H 0.03 -0.15 -1.09 -0.55 8.40 6.64 1zrrA3 ASP 81 HA 0.02 0.14 0.49 -0.75 4.63 4.53 1zrrA3 ASP 81 HB2 0.02 -0.06 0.02 -0.04 2.71 2.65 1zrrA3 ASP 81 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1zrrA3 ASN 82 H 0.03 0.29 -0.05 -0.55 8.53 8.25 1zrrA3 ASN 82 HA 0.02 0.09 0.46 -0.75 4.76 4.58 1zrrA3 ASN 82 HB2 0.03 -0.01 0.09 -0.04 2.88 2.94 1zrrA3 ASN 82 HB3 0.02 0.00 0.18 -0.04 2.79 2.96 1zrrA3 ASN 82 HD21 0.04 0.47 0.19 -0.04 7.03 7.69 1zrrA3 ASN 82 HD22 0.07 -0.07 0.00 -0.04 7.74 7.71 1zrrA3 PRO 83 HA 0.03 0.18 0.50 -0.51 4.44 4.63 1zrrA3 PRO 83 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 1zrrA3 PRO 83 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 1zrrA3 PRO 83 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 1zrrA3 PRO 83 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1zrrA3 PRO 83 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 1zrrA3 PRO 83 HD3 0.02 0.32 0.32 -0.04 3.65 4.27 1zrrA3 GLN 84 H 0.03 0.14 -0.30 -0.55 8.47 7.79 1zrrA3 GLN 84 HA 0.03 0.14 0.63 -0.75 4.36 4.41 1zrrA3 GLN 84 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1zrrA3 GLN 84 HB3 0.03 0.04 0.04 -0.04 2.02 2.10 1zrrA3 GLN 84 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 1zrrA3 GLN 84 HG3 0.04 0.03 -0.32 -0.04 2.39 2.10 1zrrA3 GLN 84 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 1zrrA3 GLN 84 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1zrrA3 LYS 85 H 0.04 0.29 -0.56 -0.55 8.42 7.64 1zrrA3 LYS 85 HA 0.07 0.04 0.34 -0.75 4.32 4.02 1zrrA3 LYS 85 HB2 0.07 0.24 0.10 -0.04 1.87 2.23 1zrrA3 LYS 85 HB3 0.07 0.04 0.02 -0.04 1.79 1.87 1zrrA3 LYS 85 HG2 0.18 0.05 -0.03 -0.04 1.46 1.62 1zrrA3 LYS 85 HG3 0.16 -0.02 -0.03 -0.04 1.46 1.53 1zrrA3 LYS 85 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.63 1zrrA3 LYS 85 HD3 0.12 0.03 -0.12 -0.04 1.68 1.66 1zrrA3 LYS 85 HE2 0.07 -0.10 -0.05 -0.04 2.99 2.87 1zrrA3 LYS 85 HE3 0.44 0.03 -0.06 -0.04 2.99 3.36 1zrrA3 GLU 86 H 0.04 0.21 -0.17 -0.55 8.60 8.13 1zrrA3 GLU 86 HA 0.02 0.09 0.39 -0.75 4.29 4.04 1zrrA3 GLU 86 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1zrrA3 GLU 86 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1zrrA3 GLU 86 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.09 1zrrA3 GLU 86 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1zrrA3 ALA 87 H 0.04 0.11 -0.33 -0.55 8.40 7.67 1zrrA3 ALA 87 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1zrrA3 ALA 87 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1zrrA3 LEU 88 H 0.06 0.50 -0.34 -0.55 8.37 8.04 1zrrA3 LEU 88 HA 0.16 -0.00 0.39 -0.75 4.35 4.14 1zrrA3 LEU 88 HB2 0.05 0.18 0.19 -0.04 1.64 2.02 1zrrA3 LEU 88 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.50 1zrrA3 LEU 88 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 1zrrA3 LEU 88 HD13 0.12 -0.00 -0.00 -0.04 0.93 1.00 1zrrA3 LEU 88 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 1zrrA3 ARG 89 H 0.07 0.38 -0.22 -0.55 8.46 8.14 1zrrA3 ARG 89 HA 0.16 0.06 0.37 -0.75 4.34 4.18 1zrrA3 ARG 89 HB2 0.01 0.18 0.19 -0.04 1.90 2.24 1zrrA3 ARG 89 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.77 1zrrA3 ARG 89 HG2 -0.23 -0.27 0.13 -0.04 1.67 1.27 1zrrA3 ARG 89 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 1zrrA3 ARG 89 HD2 -0.06 0.05 -0.01 -0.04 3.22 3.16 1zrrA3 ARG 89 HD3 -0.15 -0.15 -0.18 -0.04 3.22 2.69 1zrrA3 GLU 90 H 0.08 0.35 -0.45 -0.55 8.60 8.02 1zrrA3 GLU 90 HA 0.04 0.02 0.44 -0.75 4.29 4.04 1zrrA3 GLU 90 HB2 0.05 0.14 0.25 -0.04 2.09 2.49 1zrrA3 GLU 90 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 1zrrA3 GLU 90 HG2 0.03 0.23 0.07 -0.04 2.34 2.63 1zrrA3 GLU 90 HG3 0.02 -0.07 0.01 -0.04 2.34 2.27 1zrrA3 LYS 91 H 0.11 0.40 0.06 -0.55 8.42 8.44 1zrrA3 LYS 91 HA 0.02 -0.00 0.40 -0.75 4.32 3.99 1zrrA3 LYS 91 HB2 0.18 0.07 0.11 -0.04 1.87 2.19 1zrrA3 LYS 91 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.79 1zrrA3 LYS 91 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 1zrrA3 LYS 91 HG3 0.08 0.09 0.12 -0.04 1.46 1.70 1zrrA3 LYS 91 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.75 1zrrA3 LYS 91 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 1zrrA3 LYS 91 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1zrrA3 LYS 91 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1zrrA3 PHE 92 H 0.35 0.37 -0.48 -0.55 8.34 8.02 1zrrA3 PHE 92 HA -0.04 0.09 0.56 -0.75 4.62 4.47 1zrrA3 PHE 92 HB2 0.14 0.08 0.06 -0.04 3.15 3.39 1zrrA3 PHE 92 HB3 0.21 0.00 -0.02 -0.04 3.06 3.22 1zrrA3 PHE 92 HD2 -0.11 0.10 -0.03 -0.04 7.28 7.20 1zrrA3 PHE 92 HE2 -0.21 -0.04 -0.06 -0.04 7.38 7.02 1zrrA3 PHE 92 HZ -0.17 -0.04 -0.06 -0.04 7.32 7.01 1zrrA3 LEU 93 H 0.15 0.29 -0.30 -0.55 8.37 7.96 1zrrA3 LEU 93 HA 0.13 -0.07 0.39 -0.75 4.35 4.05 1zrrA3 LEU 93 HB2 0.04 0.18 0.36 -0.04 1.64 2.19 1zrrA3 LEU 93 HB3 -0.01 -0.14 -0.03 -0.04 1.64 1.43 1zrrA3 LEU 93 HG -0.03 -0.08 -0.06 -0.04 1.64 1.42 1zrrA3 LEU 93 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1zrrA3 LEU 93 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 1zrrA3 ASN 94 H 0.03 0.25 -0.27 -0.55 8.53 8.00 1zrrA3 ASN 94 HA -0.02 -0.23 0.35 -0.75 4.76 4.11 1zrrA3 ASN 94 HB2 0.03 0.03 0.00 -0.04 2.88 2.90 1zrrA3 ASN 94 HB3 0.00 -0.10 0.09 -0.04 2.79 2.75 1zrrA3 ASN 94 HD21 -0.01 -0.19 0.07 -0.04 7.03 6.85 1zrrA3 ASN 94 HD22 -0.09 0.05 0.15 -0.04 7.74 7.80 1zrrA3 GLU 95 H -0.04 -0.18 0.25 -0.55 8.60 8.09 1zrrA3 GLU 95 HA 0.42 0.15 0.42 -0.75 4.29 4.52 1zrrA3 GLU 95 HB2 0.39 0.00 0.19 -0.04 2.09 2.64 1zrrA3 GLU 95 HB3 -0.24 -0.22 0.23 -0.04 1.99 1.72 1zrrA3 GLU 95 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 1zrrA3 GLU 95 HG3 0.11 0.06 -0.13 -0.04 2.34 2.33 1zrrA3 HIS 96 H 0.03 0.19 0.42 -0.55 8.41 8.51 1zrrA3 HIS 96 HA 0.05 0.19 0.53 -0.75 4.63 4.64 1zrrA3 HIS 96 HB2 -0.14 -0.04 0.30 -0.04 3.26 3.34 1zrrA3 HIS 96 HB3 -0.07 0.28 0.03 -0.04 3.20 3.39 1zrrA3 HIS 96 HD2 -0.96 -0.16 -0.22 -0.04 6.97 5.59 1zrrA3 HIS 96 HE1 -0.08 -0.09 -0.08 -0.04 7.75 7.46 1zrrA3 THR 97 H 0.08 0.43 0.22 -0.55 8.28 8.46 1zrrA3 THR 97 HA -0.37 0.17 0.60 -0.75 4.39 4.04 1zrrA3 THR 97 HB -0.11 0.07 -0.39 -0.04 4.32 3.85 1zrrA3 THR 97 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.02 1zrrA3 HIS 98 H 0.03 0.22 0.23 -0.55 8.41 8.35 1zrrA3 HIS 98 HA 0.32 0.14 0.96 -0.75 4.63 5.29 1zrrA3 HIS 98 HB2 0.14 0.07 0.01 -0.04 3.26 3.44 1zrrA3 HIS 98 HB3 0.28 0.00 0.05 -0.04 3.20 3.49 1zrrA3 HIS 98 HD2 -0.12 0.00 -0.08 -0.04 6.97 6.73 1zrrA3 HIS 98 HE1 -0.73 0.12 0.03 -0.04 7.75 7.13 1zrrA3 GLY 99 H 0.26 0.28 0.16 -0.55 8.43 8.58 1zrrA3 GLY 99 HA2 0.16 0.08 0.50 -0.51 4.01 4.24 1zrrA3 GLY 99 HA3 0.14 0.06 0.38 -0.51 4.01 4.08 1zrrA3 GLU 100 H 0.23 -0.02 -0.38 -0.55 8.60 7.88 1zrrA3 GLU 100 HA 0.11 0.20 0.87 -0.75 4.29 4.73 1zrrA3 GLU 100 HB2 0.25 -0.03 -0.03 -0.04 2.09 2.24 1zrrA3 GLU 100 HB3 0.26 0.01 0.11 -0.04 1.99 2.33 1zrrA3 GLU 100 HG2 0.08 0.10 -0.10 -0.04 2.34 2.39 1zrrA3 GLU 100 HG3 0.15 -0.12 -0.29 -0.04 2.34 2.03 1zrrA3 ASP 101 H 0.14 0.10 0.13 -0.55 8.40 8.22 1zrrA3 ASP 101 HA -0.02 0.25 0.51 -0.75 4.63 4.62 1zrrA3 ASP 101 HB2 0.13 -0.06 0.06 -0.04 2.71 2.80 1zrrA3 ASP 101 HB3 0.03 0.05 -0.11 -0.04 2.70 2.62 1zrrA3 GLU 102 H -0.18 0.55 0.21 -0.55 8.60 8.63 1zrrA3 GLU 102 HA -0.25 0.12 0.81 -0.75 4.29 4.22 1zrrA3 GLU 102 HB2 -0.74 0.03 0.04 -0.04 2.09 1.37 1zrrA3 GLU 102 HB3 -0.33 -0.01 0.25 -0.04 1.99 1.86 1zrrA3 GLU 102 HG2 -0.05 -0.04 -0.15 -0.04 2.34 2.06 1zrrA3 GLU 102 HG3 -0.19 -0.01 -0.07 -0.04 2.34 2.03 1zrrA3 VAL 103 H -0.15 0.23 0.04 -0.55 8.24 7.82 1zrrA3 VAL 103 HA -0.00 0.13 0.75 -0.75 4.13 4.25 1zrrA3 VAL 103 HB 0.09 -0.01 -0.11 -0.04 2.12 2.06 1zrrA3 VAL 103 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1zrrA3 VAL 103 HG23 0.14 -0.02 -0.19 -0.04 0.95 0.85 1zrrA3 ARG 104 H -0.00 0.55 0.28 -0.55 8.46 8.74 1zrrA3 ARG 104 HA -0.03 0.40 1.04 -0.75 4.34 4.99 1zrrA3 ARG 104 HB2 0.01 0.00 -0.13 -0.04 1.90 1.74 1zrrA3 ARG 104 HB3 0.13 0.00 0.14 -0.04 1.80 2.03 1zrrA3 ARG 104 HG2 -0.20 -0.05 -0.25 -0.04 1.67 1.13 1zrrA3 ARG 104 HG3 -0.13 0.09 -0.01 -0.04 1.67 1.58 1zrrA3 ARG 104 HD2 -0.11 0.02 -0.07 -0.04 3.22 3.02 1zrrA3 ARG 104 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 1zrrA3 PHE 105 H 0.14 0.31 0.24 -0.55 8.34 8.47 1zrrA3 PHE 105 HA -0.19 0.18 0.93 -0.75 4.62 4.79 1zrrA3 PHE 105 HB2 -0.04 -0.02 -0.06 -0.04 3.15 2.99 1zrrA3 PHE 105 HB3 0.07 -0.09 0.08 -0.04 3.06 3.07 1zrrA3 PHE 105 HD2 -0.48 -0.14 -0.38 -0.04 7.28 6.24 1zrrA3 PHE 105 HE2 -0.37 -0.09 -0.05 -0.04 7.38 6.83 1zrrA3 PHE 105 HZ -0.36 -0.10 0.04 -0.04 7.32 6.86 1zrrA3 PHE 106 H -0.72 0.35 0.13 -0.55 8.34 7.54 1zrrA3 PHE 106 HA -0.05 0.05 0.76 -0.75 4.62 4.63 1zrrA3 PHE 106 HB2 -0.40 0.14 0.19 -0.04 3.15 3.04 1zrrA3 PHE 106 HB3 -0.26 -0.01 -0.13 -0.04 3.06 2.62 1zrrA3 PHE 106 HD2 -0.06 0.01 0.06 -0.04 7.28 7.24 1zrrA3 PHE 106 HE2 0.14 0.01 -0.14 -0.04 7.38 7.34 1zrrA3 PHE 106 HZ 0.07 -0.10 -0.20 -0.04 7.32 7.05 1zrrA3 VAL 107 H 0.30 0.55 0.41 -0.55 8.24 8.95 1zrrA3 VAL 107 HA 0.27 0.15 0.83 -0.75 4.13 4.63 1zrrA3 VAL 107 HB 0.21 -0.00 -0.12 -0.04 2.12 2.16 1zrrA3 VAL 107 HG13 0.24 -0.03 -0.06 -0.04 0.97 1.08 1zrrA3 VAL 107 HG23 0.36 -0.00 -0.32 -0.04 0.95 0.95 1zrrA3 GLU 108 H 0.34 0.52 0.39 -0.55 8.60 9.30 1zrrA3 GLU 108 HA 0.09 0.08 0.48 -0.75 4.29 4.19 1zrrA3 GLU 108 HB2 0.12 0.11 -0.26 -0.04 2.09 2.02 1zrrA3 GLU 108 HB3 0.13 -0.11 0.00 -0.04 1.99 1.98 1zrrA3 GLU 108 HG2 0.09 -0.07 0.12 -0.04 2.34 2.44 1zrrA3 GLU 108 HG3 0.07 0.03 0.16 -0.04 2.34 2.57 1zrrA3 GLY 109 H 0.06 0.10 0.12 -0.55 8.43 8.16 1zrrA3 GLY 109 HA2 0.09 0.01 0.40 -0.51 4.01 4.00 1zrrA3 GLY 109 HA3 0.26 0.04 0.53 -0.51 4.01 4.34 1zrrA3 ALA 110 H 0.02 0.16 0.16 -0.55 8.40 8.20 1zrrA3 ALA 110 HA -0.45 0.18 0.82 -0.75 4.34 4.14 1zrrA3 ALA 110 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 1zrrA3 GLY 111 H -0.04 0.10 -0.04 -0.55 8.43 7.91 1zrrA3 GLY 111 HA2 -0.02 0.16 0.63 -0.51 4.01 4.27 1zrrA3 GLY 111 HA3 0.08 0.00 0.35 -0.51 4.01 3.93 1zrrA3 LEU 112 H 0.05 0.26 0.23 -0.55 8.37 8.37 1zrrA3 LEU 112 HA 0.12 0.28 0.81 -0.75 4.35 4.81 1zrrA3 LEU 112 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 1zrrA3 LEU 112 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 1zrrA3 LEU 112 HG 0.06 0.21 0.03 -0.04 1.64 1.90 1zrrA3 LEU 112 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 1zrrA3 LEU 112 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1zrrA3 PHE 113 H 0.18 0.22 0.17 -0.55 8.34 8.36 1zrrA3 PHE 113 HA 0.01 0.18 0.88 -0.75 4.62 4.93 1zrrA3 PHE 113 HB2 0.05 0.00 -0.01 -0.04 3.15 3.14 1zrrA3 PHE 113 HB3 0.01 -0.03 0.15 -0.04 3.06 3.15 1zrrA3 PHE 113 HD2 0.06 -0.02 -0.17 -0.04 7.28 7.10 1zrrA3 PHE 113 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.22 1zrrA3 PHE 113 HZ -0.06 0.03 0.01 -0.04 7.32 7.26 1zrrA3 CYS 114 H -0.19 0.13 0.02 -0.55 8.50 7.92 1zrrA3 CYS 114 HA -0.01 0.32 0.76 -0.75 4.58 4.90 1zrrA3 CYS 114 HB2 -0.18 -0.05 0.11 -0.04 2.97 2.81 1zrrA3 CYS 114 HB3 -0.55 -0.04 0.01 -0.04 2.97 2.35 1zrrA3 LEU 115 H 0.03 0.54 0.40 -0.55 8.37 8.80 1zrrA3 LEU 115 HA -0.18 0.21 0.96 -0.75 4.35 4.59 1zrrA3 LEU 115 HB2 0.04 0.02 0.06 -0.04 1.64 1.71 1zrrA3 LEU 115 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.47 1zrrA3 LEU 115 HG -0.07 -0.03 -0.08 -0.04 1.64 1.42 1zrrA3 LEU 115 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.72 1zrrA3 LEU 115 HD23 0.16 -0.01 -0.25 -0.04 0.89 0.75 1zrrA3 HIS 116 H -0.24 0.34 0.15 -0.55 8.41 8.12 1zrrA3 HIS 116 HA 0.14 0.21 0.98 -0.75 4.63 5.20 1zrrA3 HIS 116 HB2 0.11 -0.14 0.03 -0.04 3.26 3.23 1zrrA3 HIS 116 HB3 0.03 0.10 0.21 -0.04 3.20 3.50 1zrrA3 HIS 116 HD2 0.61 -0.11 -0.06 -0.04 6.97 7.37 1zrrA3 HIS 116 HE1 0.13 -0.11 0.16 -0.04 7.75 7.87 1zrrA3 ILE 117 H 0.25 0.25 0.02 -0.55 8.25 8.22 1zrrA3 ILE 117 HA 0.07 0.17 0.97 -0.75 4.18 4.63 1zrrA3 ILE 117 HB -0.06 -0.05 0.09 -0.04 1.89 1.82 1zrrA3 ILE 117 HG12 -0.09 -0.14 -0.71 -0.04 1.49 0.50 1zrrA3 ILE 117 HG13 -0.25 0.01 -0.13 -0.04 1.21 0.80 1zrrA3 ILE 117 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.86 1zrrA3 ILE 117 HD13 -0.08 0.04 -0.03 -0.04 0.88 0.77 1zrrA3 GLY 118 H 0.08 0.18 0.13 -0.55 8.43 8.27 1zrrA3 GLY 118 HA2 0.06 0.02 0.35 -0.51 4.01 3.94 1zrrA3 GLY 118 HA3 0.09 0.08 0.53 -0.51 4.01 4.20 1zrrA3 ASP 119 H 0.12 0.14 0.11 -0.55 8.40 8.22 1zrrA3 ASP 119 HA 0.33 0.19 0.83 -0.75 4.63 5.23 1zrrA3 ASP 119 HB2 0.12 -0.05 0.14 -0.04 2.71 2.89 1zrrA3 ASP 119 HB3 0.11 -0.01 0.06 -0.04 2.70 2.82 1zrrA3 GLU 120 H 0.22 0.46 -0.20 -0.55 8.60 8.54 1zrrA3 GLU 120 HA -0.02 -0.07 0.52 -0.75 4.29 3.97 1zrrA3 GLU 120 HB2 0.09 0.06 -0.27 -0.04 2.09 1.93 1zrrA3 GLU 120 HB3 0.24 0.07 -0.13 -0.04 1.99 2.14 1zrrA3 GLU 120 HG2 -0.29 0.11 0.15 -0.04 2.34 2.28 1zrrA3 GLU 120 HG3 -0.08 -0.09 0.18 -0.04 2.34 2.31 1zrrA3 VAL 121 H -0.17 0.42 0.30 -0.55 8.24 8.24 1zrrA3 VAL 121 HA -0.07 0.21 0.97 -0.75 4.13 4.49 1zrrA3 VAL 121 HB -0.06 0.11 -0.05 -0.04 2.12 2.09 1zrrA3 VAL 121 HG13 -0.10 -0.06 -0.10 -0.04 0.97 0.67 1zrrA3 VAL 121 HG23 -0.25 0.04 -0.34 -0.04 0.95 0.36 1zrrA3 PHE 122 H 0.15 0.19 0.20 -0.55 8.34 8.33 1zrrA3 PHE 122 HA -0.07 0.11 1.10 -0.75 4.62 5.01 1zrrA3 PHE 122 HB2 -0.06 0.04 0.27 -0.04 3.15 3.35 1zrrA3 PHE 122 HB3 -0.07 -0.01 0.02 -0.04 3.06 2.96 1zrrA3 PHE 122 HD2 -0.15 0.03 -0.19 -0.04 7.28 6.94 1zrrA3 PHE 122 HE2 -0.18 -0.02 -0.12 -0.04 7.38 7.02 1zrrA3 PHE 122 HZ -0.11 -0.02 -0.06 -0.04 7.32 7.08 1zrrA3 GLN 123 H 0.01 0.96 0.50 -0.55 8.47 9.40 1zrrA3 GLN 123 HA 0.11 0.14 0.96 -0.75 4.36 4.82 1zrrA3 GLN 123 HB2 0.18 0.06 0.06 -0.04 2.15 2.41 1zrrA3 GLN 123 HB3 0.19 -0.09 0.02 -0.04 2.02 2.10 1zrrA3 GLN 123 HG2 0.21 -0.01 -0.09 -0.04 2.40 2.47 1zrrA3 GLN 123 HG3 0.09 -0.01 -0.03 -0.04 2.39 2.40 1zrrA3 GLN 123 HE21 -0.28 0.00 -0.09 -0.04 6.97 6.57 1zrrA3 GLN 123 HE22 -0.32 -0.05 -0.14 -0.04 7.69 7.13 1zrrA3 VAL 124 H 0.16 0.33 0.21 -0.55 8.24 8.39 1zrrA3 VAL 124 HA 0.10 0.10 0.99 -0.75 4.13 4.57 1zrrA3 VAL 124 HB 0.13 -0.02 0.13 -0.04 2.12 2.31 1zrrA3 VAL 124 HG13 0.04 0.02 -0.01 -0.04 0.97 0.99 1zrrA3 VAL 124 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 1zrrA3 LEU 125 H 0.07 0.39 0.02 -0.55 8.37 8.31 1zrrA3 LEU 125 HA 0.05 0.20 0.86 -0.75 4.35 4.71 1zrrA3 LEU 125 HB2 0.05 -0.05 0.16 -0.04 1.64 1.76 1zrrA3 LEU 125 HB3 0.05 0.11 0.07 -0.04 1.64 1.83 1zrrA3 LEU 125 HG 0.11 -0.02 -0.73 -0.04 1.64 0.96 1zrrA3 LEU 125 HD13 0.10 0.03 -0.12 -0.04 0.93 0.91 1zrrA3 LEU 125 HD23 0.11 0.00 -0.08 -0.04 0.89 0.89 1zrrA3 CYS 126 H -0.04 0.28 -0.04 -0.55 8.50 8.15 1zrrA3 CYS 126 HA -0.07 0.06 0.51 -0.75 4.58 4.32 1zrrA3 CYS 126 HB2 -0.05 0.03 0.04 -0.04 2.97 2.95 1zrrA3 CYS 126 HB3 -0.01 -0.01 -0.06 -0.04 2.97 2.85 1zrrA3 GLU 127 H -0.18 0.16 0.04 -0.55 8.60 8.08 1zrrA3 GLU 127 HA -0.55 0.23 0.92 -0.75 4.29 4.13 1zrrA3 GLU 127 HB2 -0.58 -0.09 -0.02 -0.04 2.09 1.36 1zrrA3 GLU 127 HB3 -0.28 -0.06 0.11 -0.04 1.99 1.72 1zrrA3 GLU 127 HG2 -0.43 0.03 -0.37 -0.04 2.34 1.53 1zrrA3 GLU 127 HG3 -1.39 0.17 -0.06 -0.04 2.34 1.02 1zrrA3 LYS 128 H -0.25 0.30 0.08 -0.55 8.42 8.00 1zrrA3 LYS 128 HA -0.14 0.20 0.91 -0.75 4.32 4.54 1zrrA3 LYS 128 HB2 -0.17 0.05 0.09 -0.04 1.87 1.80 1zrrA3 LYS 128 HB3 -0.11 -0.03 0.13 -0.04 1.79 1.73 1zrrA3 LYS 128 HG2 -0.08 0.08 -0.16 -0.04 1.46 1.26 1zrrA3 LYS 128 HG3 -0.10 -0.05 -0.30 -0.04 1.46 0.97 1zrrA3 LYS 128 HD2 -0.02 0.06 -0.05 -0.04 1.69 1.64 1zrrA3 LYS 128 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1zrrA3 LYS 128 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1zrrA3 LYS 128 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1zrrA3 ASN 129 H -0.12 0.15 0.17 -0.55 8.53 8.18 1zrrA3 ASN 129 HA -0.44 0.27 0.41 -0.75 4.76 4.24 1zrrA3 ASN 129 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.92 1zrrA3 ASN 129 HB3 0.12 -0.02 0.18 -0.04 2.79 3.02 1zrrA3 ASN 129 HD21 0.08 -0.02 0.09 -0.04 7.03 7.14 1zrrA3 ASN 129 HD22 0.08 0.06 0.14 -0.04 7.74 7.99 1zrrA3 ASP 130 H -0.32 -0.25 -1.18 -0.55 8.40 6.11 1zrrA3 ASP 130 HA -0.53 -0.01 0.51 -0.75 4.63 3.86 1zrrA3 ASP 130 HB2 -0.45 -0.06 0.08 -0.04 2.71 2.24 1zrrA3 ASP 130 HB3 -0.69 0.03 0.20 -0.04 2.70 2.19 1zrrA3 LEU 131 H -0.72 0.08 0.14 -0.55 8.37 7.32 1zrrA3 LEU 131 HA -0.53 0.23 1.01 -0.75 4.35 4.30 1zrrA3 LEU 131 HB2 -0.25 -0.02 -0.04 -0.04 1.64 1.29 1zrrA3 LEU 131 HB3 -0.94 -0.06 -0.00 -0.04 1.64 0.59 1zrrA3 LEU 131 HG -0.23 -0.07 -0.42 -0.04 1.64 0.88 1zrrA3 LEU 131 HD13 -0.09 -0.00 -0.41 -0.04 0.93 0.38 1zrrA3 LEU 131 HD23 0.13 -0.02 -0.21 -0.04 0.89 0.76 1zrrA3 ILE 132 H -0.34 0.45 0.28 -0.55 8.25 8.08 1zrrA3 ILE 132 HA -0.26 0.25 0.70 -0.75 4.18 4.11 1zrrA3 ILE 132 HB -0.31 0.04 0.08 -0.04 1.89 1.66 1zrrA3 ILE 132 HG12 -0.73 -0.00 0.09 -0.04 1.49 0.81 1zrrA3 ILE 132 HG13 -0.72 0.01 -0.07 -0.04 1.21 0.39 1zrrA3 ILE 132 HG23 -0.66 0.02 -0.23 -0.04 0.93 0.01 1zrrA3 ILE 132 HD13 -1.62 -0.01 -0.06 -0.04 0.88 -0.85 1zrrA3 SER 133 H -0.07 0.13 0.25 -0.55 8.46 8.23 1zrrA3 SER 133 HA 0.02 0.39 1.01 -0.75 4.49 5.16 1zrrA3 SER 133 HB2 0.01 -0.09 -0.25 -0.04 3.95 3.59 1zrrA3 SER 133 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 1zrrA3 VAL 134 H -0.04 0.38 0.22 -0.55 8.24 8.25 1zrrA3 VAL 134 HA -0.05 0.24 0.94 -0.75 4.13 4.51 1zrrA3 VAL 134 HB -0.17 -0.04 0.17 -0.04 2.12 2.04 1zrrA3 VAL 134 HG13 -0.34 0.01 -0.09 -0.04 0.97 0.51 1zrrA3 VAL 134 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1zrrA3 PRO 135 HA -0.00 -0.04 0.39 -0.51 4.44 4.28 1zrrA3 PRO 135 HB2 0.00 0.09 -0.06 -0.04 2.28 2.27 1zrrA3 PRO 135 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1zrrA3 PRO 135 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.94 1zrrA3 PRO 135 HG3 -0.04 0.14 0.09 -0.04 2.03 2.18 1zrrA3 PRO 135 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 1zrrA3 PRO 135 HD3 -0.05 0.41 0.22 -0.04 3.65 4.19 1zrrA3 ALA 136 H 0.04 0.04 0.04 -0.55 8.40 7.96 1zrrA3 ALA 136 HA 0.13 0.16 0.40 -0.75 4.34 4.28 1zrrA3 ALA 136 HB3 0.10 -0.08 -0.29 -0.04 1.41 1.10 1zrrA3 HIS 137 H 0.14 0.28 0.26 -0.55 8.41 8.54 1zrrA3 HIS 137 HA 0.01 -0.05 0.25 -0.75 4.63 4.09 1zrrA3 HIS 137 HB2 0.01 -0.02 -0.28 -0.04 3.26 2.93 1zrrA3 HIS 137 HB3 -0.02 0.06 0.29 -0.04 3.20 3.49 1zrrA3 HIS 137 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 1zrrA3 HIS 137 HE1 -0.14 -0.04 0.03 -0.04 7.75 7.55 1zrrA3 THR 138 H 0.01 0.20 -0.04 -0.55 8.28 7.90 1zrrA3 THR 138 HA -0.03 0.16 0.90 -0.75 4.39 4.66 1zrrA3 THR 138 HB -0.06 0.24 0.06 -0.04 4.32 4.52 1zrrA3 THR 138 HG23 -0.13 0.01 -0.14 -0.04 1.22 0.92 1zrrA3 PRO 139 HA -0.04 0.24 0.59 -0.51 4.44 4.73 1zrrA3 PRO 139 HB2 0.17 -0.07 0.10 -0.04 2.28 2.44 1zrrA3 PRO 139 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 1zrrA3 PRO 139 HG2 -0.06 0.22 0.27 -0.04 2.03 2.42 1zrrA3 PRO 139 HG3 -0.09 -0.06 0.16 -0.04 2.03 1.99 1zrrA3 PRO 139 HD2 -0.05 0.11 0.37 -0.04 3.68 4.08 1zrrA3 PRO 139 HD3 -0.09 0.15 0.27 -0.04 3.65 3.94 1zrrA3 HIS 140 H -0.05 0.42 0.51 -0.55 8.41 8.75 1zrrA3 HIS 140 HA -1.64 -0.06 0.55 -0.75 4.63 2.73 1zrrA3 HIS 140 HB2 -0.59 0.07 0.30 -0.04 3.26 3.00 1zrrA3 HIS 140 HB3 -0.33 0.12 -0.46 -0.04 3.20 2.49 1zrrA3 HIS 140 HD2 -0.82 -0.03 -0.04 -0.04 6.97 6.04 1zrrA3 HIS 140 HE1 -0.09 -0.07 0.00 -0.04 7.75 7.55 1zrrA3 TRP 141 H -1.51 0.15 0.17 -0.55 7.97 6.24 1zrrA3 TRP 141 HA -0.17 0.32 0.84 -0.75 4.62 4.85 1zrrA3 TRP 141 HB2 -0.02 -0.19 0.19 -0.04 3.23 3.18 1zrrA3 TRP 141 HB3 -0.01 0.17 -0.01 -0.04 3.23 3.34 1zrrA3 TRP 141 HD1 -0.04 0.01 -0.07 -0.04 7.22 7.08 1zrrA3 TRP 141 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 1zrrA3 TRP 141 HE3 -0.07 0.14 -0.32 -0.04 7.59 7.30 1zrrA3 TRP 141 HZ2 0.14 0.02 -0.13 -0.04 7.44 7.43 1zrrA3 TRP 141 HZ3 -0.00 -0.00 -0.09 -0.04 7.13 6.99 1zrrA3 TRP 141 HH2 0.29 0.05 -0.06 -0.04 7.19 7.42 1zrrA3 PHE 142 H 0.35 0.27 0.04 -0.55 8.34 8.45 1zrrA3 PHE 142 HA -0.19 -0.03 0.43 -0.75 4.62 4.08 1zrrA3 PHE 142 HB2 -0.28 0.12 0.15 -0.04 3.15 3.09 1zrrA3 PHE 142 HB3 -0.03 0.03 -0.30 -0.04 3.06 2.72 1zrrA3 PHE 142 HD2 -0.13 0.06 -0.09 -0.04 7.28 7.08 1zrrA3 PHE 142 HE2 -0.22 -0.02 -0.17 -0.04 7.38 6.92 1zrrA3 PHE 142 HZ -0.23 -0.04 -0.17 -0.04 7.32 6.83 1zrrA3 ASP 143 H -0.54 0.23 0.10 -0.55 8.40 7.63 1zrrA3 ASP 143 HA -0.63 0.14 0.78 -0.75 4.63 4.16 1zrrA3 ASP 143 HB2 -0.16 0.09 0.10 -0.04 2.71 2.70 1zrrA3 ASP 143 HB3 -0.08 0.03 -0.21 -0.04 2.70 2.39 1zrrA3 MET 144 H -0.49 0.19 0.05 -0.55 8.47 7.68 1zrrA3 MET 144 HA -0.33 0.17 0.78 -0.75 4.52 4.39 1zrrA3 MET 144 HB2 -0.37 -0.01 -0.05 -0.04 2.15 1.68 1zrrA3 MET 144 HB3 -0.51 0.04 -0.01 -0.04 2.03 1.51 1zrrA3 MET 144 HG2 -0.79 -0.04 -0.37 -0.04 2.63 1.39 1zrrA3 MET 144 HG3 -0.59 -0.01 -0.13 -0.04 2.56 1.78 1zrrA3 MET 144 HE3 -0.79 0.02 -0.08 -0.04 2.10 1.21 1zrrA3 GLY 145 H -0.17 0.17 -0.19 -0.55 8.43 7.69 1zrrA3 GLY 145 HA2 -0.07 0.05 0.39 -0.51 4.01 3.88 1zrrA3 GLY 145 HA3 -0.06 -0.28 0.45 -0.51 4.01 3.60 1zrrA3 SER 146 H -0.05 0.06 0.11 -0.55 8.46 8.04 1zrrA3 SER 146 HA -0.01 0.02 0.74 -0.75 4.49 4.49 1zrrA3 SER 146 HB2 -0.01 0.01 0.18 -0.04 3.95 4.08 1zrrA3 SER 146 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1zrrA3 GLU 147 H 0.02 0.15 0.20 -0.55 8.60 8.43 1zrrA3 GLU 147 HA 0.05 0.27 0.93 -0.75 4.29 4.79 1zrrA3 GLU 147 HB2 0.34 -0.16 0.04 -0.04 2.09 2.27 1zrrA3 GLU 147 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 1zrrA3 GLU 147 HG2 0.08 -0.09 -0.09 -0.04 2.34 2.21 1zrrA3 GLU 147 HG3 -0.04 0.30 -0.27 -0.04 2.34 2.29 1zrrA3 PRO 148 HA 0.09 0.14 0.72 -0.51 4.44 4.87 1zrrA3 PRO 148 HB2 0.07 0.03 0.21 -0.04 2.28 2.55 1zrrA3 PRO 148 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 1zrrA3 PRO 148 HG2 0.09 0.01 -0.01 -0.04 2.03 2.08 1zrrA3 PRO 148 HG3 0.06 0.06 -0.01 -0.04 2.03 2.10 1zrrA3 PRO 148 HD2 0.23 0.05 -0.10 -0.04 3.68 3.81 1zrrA3 PRO 148 HD3 0.09 0.39 0.13 -0.04 3.65 4.22 1zrrA3 ASN 149 H 0.24 0.10 -0.50 -0.55 8.53 7.83 1zrrA3 ASN 149 HA -0.04 0.28 0.41 -0.75 4.76 4.66 1zrrA3 ASN 149 HB2 0.04 -0.21 -0.26 -0.04 2.88 2.40 1zrrA3 ASN 149 HB3 0.04 0.11 0.50 -0.04 2.79 3.40 1zrrA3 ASN 149 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 1zrrA3 ASN 149 HD22 0.01 -0.03 0.01 -0.04 7.74 7.70 1zrrA3 PHE 150 H -0.03 0.01 0.06 -0.55 8.34 7.83 1zrrA3 PHE 150 HA 0.11 0.11 0.53 -0.75 4.62 4.62 1zrrA3 PHE 150 HB2 0.23 0.17 -0.05 -0.04 3.15 3.47 1zrrA3 PHE 150 HB3 0.13 -0.02 -0.00 -0.04 3.06 3.13 1zrrA3 PHE 150 HD2 0.08 -0.04 -0.11 -0.04 7.28 7.16 1zrrA3 PHE 150 HE2 0.04 0.00 -0.09 -0.04 7.38 7.29 1zrrA3 PHE 150 HZ 0.05 -0.01 -0.09 -0.04 7.32 7.23 1zrrA3 THR 151 H 0.24 0.43 0.10 -0.55 8.28 8.49 1zrrA3 THR 151 HA -0.02 0.22 0.96 -0.75 4.39 4.80 1zrrA3 THR 151 HB 0.15 -0.07 0.03 -0.04 4.32 4.39 1zrrA3 THR 151 HG23 0.10 -0.01 -0.14 -0.04 1.22 1.12 1zrrA3 ALA 152 H 0.04 0.46 0.26 -0.55 8.40 8.61 1zrrA3 ALA 152 HA 0.05 0.13 0.96 -0.75 4.34 4.72 1zrrA3 ALA 152 HB3 -0.18 0.03 -0.06 -0.04 1.41 1.16 1zrrA3 ILE 153 H 0.08 0.65 0.33 -0.55 8.25 8.76 1zrrA3 ILE 153 HA 0.14 0.09 1.03 -0.75 4.18 4.69 1zrrA3 ILE 153 HB 0.31 -0.15 0.21 -0.04 1.89 2.22 1zrrA3 ILE 153 HG12 0.23 -0.02 -0.16 -0.04 1.49 1.50 1zrrA3 ILE 153 HG13 0.32 0.07 -0.18 -0.04 1.21 1.38 1zrrA3 ILE 153 HG23 0.58 0.02 -0.09 -0.04 0.93 1.40 1zrrA3 ILE 153 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 1zrrA3 ARG 154 H -0.09 0.39 0.36 -0.55 8.46 8.57 1zrrA3 ARG 154 HA -0.32 0.30 0.91 -0.75 4.34 4.48 1zrrA3 ARG 154 HB2 -0.10 -0.09 -0.11 -0.04 1.90 1.55 1zrrA3 ARG 154 HB3 -0.22 0.08 -0.00 -0.04 1.80 1.62 1zrrA3 ARG 154 HG2 -0.20 0.12 -0.01 -0.04 1.67 1.54 1zrrA3 ARG 154 HG3 -0.15 -0.12 -0.50 -0.04 1.67 0.86 1zrrA3 ARG 154 HD2 -0.35 0.00 -0.13 -0.04 3.22 2.71 1zrrA3 ARG 154 HD3 -0.26 -0.07 -0.14 -0.04 3.22 2.72 1zrrA3 ILE 155 H -0.49 0.19 0.16 -0.55 8.25 7.57 1zrrA3 ILE 155 HA -1.02 0.08 0.94 -0.75 4.18 3.42 1zrrA3 ILE 155 HB -0.54 -0.01 0.06 -0.04 1.89 1.36 1zrrA3 ILE 155 HG12 -1.37 0.03 -0.03 -0.04 1.49 0.09 1zrrA3 ILE 155 HG13 -2.71 -0.00 -0.17 -0.04 1.21 -1.71 1zrrA3 ILE 155 HG23 -0.22 0.05 0.01 -0.04 0.93 0.72 1zrrA3 ILE 155 HD13 -0.65 -0.01 0.07 -0.04 0.88 0.24 1zrrA3 PHE 156 H 0.08 0.55 0.10 -0.55 8.34 8.52 1zrrA3 PHE 156 HA -0.03 0.12 0.70 -0.75 4.62 4.67 1zrrA3 PHE 156 HB2 0.02 -0.11 -0.32 -0.04 3.15 2.70 1zrrA3 PHE 156 HB3 0.04 0.00 -0.12 -0.04 3.06 2.94 1zrrA3 PHE 156 HD2 -0.08 -0.05 -0.47 -0.04 7.28 6.64 1zrrA3 PHE 156 HE2 -0.04 -0.00 -0.25 -0.04 7.38 7.04 1zrrA3 PHE 156 HZ -0.02 0.00 -0.15 -0.04 7.32 7.11 1zrrA3 ASP 157 H 0.12 0.27 0.17 -0.55 8.40 8.41 1zrrA3 ASP 157 HA 0.16 0.10 0.84 -0.75 4.63 4.97 1zrrA3 ASP 157 HB2 0.21 0.02 -0.05 -0.04 2.71 2.84 1zrrA3 ASP 157 HB3 0.30 0.04 -0.05 -0.04 2.70 2.95 1zrrA3 ASN 158 H 0.02 0.10 0.16 -0.55 8.53 8.26 1zrrA3 ASN 158 HA -0.12 0.20 0.72 -0.75 4.76 4.80 1zrrA3 ASN 158 HB2 -0.07 -0.00 0.12 -0.04 2.88 2.89 1zrrA3 ASN 158 HB3 -0.19 -0.06 0.02 -0.04 2.79 2.52 1zrrA3 ASN 158 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1zrrA3 ASN 158 HD22 -0.02 0.00 0.00 -0.04 7.74 7.69 1zrrA3 PRO 159 HA -3.16 0.14 0.41 -0.51 4.44 1.32 1zrrA3 PRO 159 HB2 -0.48 0.08 0.02 -0.04 2.28 1.86 1zrrA3 PRO 159 HB3 -0.43 0.08 0.11 -0.04 2.02 1.74 1zrrA3 PRO 159 HG2 -0.29 -0.09 0.17 -0.04 2.03 1.78 1zrrA3 PRO 159 HG3 -0.19 0.08 0.11 -0.04 2.03 1.99 1zrrA3 PRO 159 HD2 -0.23 0.07 0.25 -0.04 3.68 3.73 1zrrA3 PRO 159 HD3 -0.24 0.20 0.21 -0.04 3.65 3.79 1zrrA3 GLU 160 H -0.38 0.10 0.01 -0.55 8.60 7.79 1zrrA3 GLU 160 HA -0.24 0.08 0.30 -0.75 4.29 3.67 1zrrA3 GLU 160 HB2 -0.16 -0.03 0.12 -0.04 2.09 1.97 1zrrA3 GLU 160 HB3 -0.15 -0.03 -0.03 -0.04 1.99 1.73 1zrrA3 GLU 160 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 1zrrA3 GLU 160 HG3 -0.09 0.00 0.08 -0.04 2.34 2.29 1zrrA3 GLY 161 H -0.46 -0.06 -1.49 -0.55 8.43 5.88 1zrrA3 GLY 161 HA2 -0.04 0.00 0.47 -0.51 4.01 3.94 1zrrA3 GLY 161 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 1zrrA3 TRP 162 H -0.60 0.33 0.20 -0.55 7.97 7.36 1zrrA3 TRP 162 HA 0.04 0.05 1.02 -0.75 4.62 4.98 1zrrA3 TRP 162 HB2 -0.06 0.19 -0.01 -0.04 3.23 3.32 1zrrA3 TRP 162 HB3 0.09 -0.16 0.04 -0.04 3.23 3.16 1zrrA3 TRP 162 HD1 -0.06 0.16 -0.79 -0.04 7.22 6.50 1zrrA3 TRP 162 HE1 -0.16 -0.04 -0.14 -0.04 10.20 9.82 1zrrA3 TRP 162 HE3 0.05 -0.08 -0.07 -0.04 7.59 7.45 1zrrA3 TRP 162 HZ2 -0.22 -0.02 -0.05 -0.04 7.44 7.11 1zrrA3 TRP 162 HZ3 -0.04 -0.03 -0.29 -0.04 7.13 6.74 1zrrA3 TRP 162 HH2 -0.12 -0.00 -0.11 -0.04 7.19 6.92 1zrrA3 ILE 163 H 0.28 0.50 0.31 -0.55 8.25 8.79 1zrrA3 ILE 163 HA 0.09 0.12 0.78 -0.75 4.18 4.42 1zrrA3 ILE 163 HB 0.14 -0.01 -0.02 -0.04 1.89 1.96 1zrrA3 ILE 163 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 1zrrA3 ILE 163 HG13 0.11 0.01 -0.09 -0.04 1.21 1.19 1zrrA3 ILE 163 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 1zrrA3 ILE 163 HD13 0.11 -0.00 -0.05 -0.04 0.88 0.89 1zrrA3 ALA 164 H 0.11 0.09 0.12 -0.55 8.40 8.17 1zrrA3 ALA 164 HA 0.22 0.14 0.46 -0.75 4.34 4.40 1zrrA3 ALA 164 HB3 0.07 -0.03 0.14 -0.04 1.41 1.55 1zrrA3 GLN 165 H 0.07 0.13 0.09 -0.55 8.47 8.22 1zrrA3 GLN 165 HA 0.12 0.24 0.66 -0.75 4.36 4.63 1zrrA3 GLN 165 HB2 0.03 0.01 -0.07 -0.04 2.15 2.08 1zrrA3 GLN 165 HB3 0.05 -0.30 0.04 -0.04 2.02 1.77 1zrrA3 GLN 165 HG2 0.07 0.26 -0.12 -0.04 2.40 2.56 1zrrA3 GLN 165 HG3 0.06 -0.06 -0.61 -0.04 2.39 1.74 1zrrA3 GLN 165 HE21 -0.00 0.04 -0.19 -0.04 6.97 6.78 1zrrA3 GLN 165 HE22 -0.02 0.08 -0.49 -0.04 7.69 7.22 1zrrA3 PHE 166 H 0.18 0.07 0.11 -0.55 8.34 8.15 1zrrA3 PHE 166 HA 0.00 0.24 0.80 -0.75 4.62 4.91 1zrrA3 PHE 166 HB2 -0.02 0.06 -0.02 -0.04 3.15 3.13 1zrrA3 PHE 166 HB3 -0.01 -0.06 0.09 -0.04 3.06 3.04 1zrrA3 PHE 166 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 1zrrA3 PHE 166 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 1zrrA3 PHE 166 HZ 0.03 -0.01 0.00 -0.04 7.32 7.30 1zrrA3 THR 167 H 0.14 -0.06 0.17 -0.55 8.28 7.98 1zrrA3 THR 167 HA -0.04 0.27 0.83 -0.75 4.39 4.70 1zrrA3 THR 167 HB 0.05 0.06 0.08 -0.04 4.32 4.46 1zrrA3 THR 167 HG23 0.21 0.03 -0.03 -0.04 1.22 1.39 1zrrA3 GLY 168 H 0.03 -0.08 0.04 -0.55 8.43 7.88 1zrrA3 GLY 168 HA2 -0.00 0.03 0.21 -0.51 4.01 3.73 1zrrA3 GLY 168 HA3 -0.02 0.24 0.70 -0.51 4.01 4.43 1zrrA3 ASP 169 H 0.00 -0.05 -0.16 -0.55 8.40 7.65 1zrrA3 ASP 169 HA -0.03 0.16 0.55 -0.75 4.63 4.56 1zrrA3 ASP 169 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.64 1zrrA3 ASP 169 HB3 -0.03 0.02 -0.08 -0.04 2.70 2.57 1zrrA3 ASP 170 H -0.07 0.21 0.06 -0.55 8.40 8.05 1zrrA3 ASP 170 HA -0.15 0.16 0.95 -0.75 4.63 4.84 1zrrA3 ASP 170 HB2 -0.09 0.05 0.20 -0.04 2.71 2.82 1zrrA3 ASP 170 HB3 -0.14 -0.08 0.08 -0.04 2.70 2.53 1zrrA3 ILE 171 H -0.27 0.28 -0.03 -0.55 8.25 7.69 1zrrA3 ILE 171 HA -0.15 0.16 0.48 -0.75 4.18 3.92 1zrrA3 ILE 171 HB -0.04 0.03 0.02 -0.04 1.89 1.85 1zrrA3 ILE 171 HG12 -0.05 0.00 -0.31 -0.04 1.49 1.10 1zrrA3 ILE 171 HG13 0.07 0.01 0.04 -0.04 1.21 1.29 1zrrA3 ILE 171 HG23 -0.37 -0.00 0.03 -0.04 0.93 0.54 1zrrA3 ILE 171 HD13 0.33 0.02 -0.07 -0.04 0.88 1.12 1zrrA3 ALA 172 H -0.81 0.06 -0.13 -0.55 8.40 6.98 1zrrA3 ALA 172 HA -1.14 0.07 0.36 -0.75 4.34 2.87 1zrrA3 ALA 172 HB3 -1.04 0.02 0.06 -0.04 1.41 0.41 1zrrA3 SER 173 H -0.28 0.08 -0.41 -0.55 8.46 7.31 1zrrA3 SER 173 HA -0.11 0.03 0.24 -0.75 4.49 3.88 1zrrA3 SER 173 HB2 -0.10 -0.01 0.09 -0.04 3.95 3.89 1zrrA3 SER 173 HB3 -0.11 -0.04 0.04 -0.04 3.93 3.78 1zrrA3 ALA 174 H -0.18 0.21 -1.46 -0.55 8.40 6.42 1zrrA3 ALA 174 HA -0.28 0.03 0.51 -0.75 4.34 3.84 1zrrA3 ALA 174 HB3 -0.38 -0.01 0.07 -0.04 1.41 1.05 1zrrA3 TYR 175 H 0.10 0.37 0.01 -0.55 8.29 8.22 1zrrA3 TYR 175 HA -0.04 0.15 0.78 -0.75 4.56 4.69 1zrrA3 TYR 175 HB2 0.11 -0.02 0.02 -0.04 3.06 3.13 1zrrA3 TYR 175 HB3 0.04 -0.03 0.09 -0.04 2.98 3.04 1zrrA3 TYR 175 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 1zrrA3 TYR 175 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 1zrrA3 PRO 176 HA -0.01 0.02 0.25 -0.51 4.44 4.20 1zrrA3 PRO 176 HB2 -0.04 -0.04 -0.10 -0.04 2.28 2.06 1zrrA3 PRO 176 HB3 -0.05 0.01 -0.04 -0.04 2.02 1.90 1zrrA3 PRO 176 HG2 -0.07 -0.04 -0.10 -0.04 2.03 1.79 1zrrA3 PRO 176 HG3 -0.08 0.09 0.01 -0.04 2.03 2.01 1zrrA3 PRO 176 HD2 -0.12 0.29 -0.84 -0.04 3.68 2.97 1zrrA3 PRO 176 HD3 -0.09 0.07 -0.71 -0.04 3.65 2.88 1zrrA3 ARG 177 H -0.03 0.15 -0.54 -0.55 8.46 7.49 1zrrA3 ARG 177 HA -0.04 0.04 0.64 -0.75 4.34 4.23 1zrrA3 ARG 177 HB2 -0.04 0.04 -0.00 -0.04 1.90 1.85 1zrrA3 ARG 177 HB3 -0.03 0.00 -0.18 -0.04 1.80 1.55 1zrrA3 ARG 177 HG2 -0.04 -0.00 -0.11 -0.04 1.67 1.48 1zrrA3 ARG 177 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.54 1zrrA3 ARG 177 HD2 -0.02 0.02 -0.12 -0.04 3.22 3.06 1zrrA3 ARG 177 HD3 -0.03 -0.06 0.00 -0.04 3.22 3.10 1zrrA3 LEU 178 H -0.04 0.04 0.12 -0.55 8.37 7.94 1zrrA3 LEU 178 HA -0.01 0.15 0.54 -0.75 4.35 4.28 1zrrA3 LEU 178 HB2 -0.08 -0.03 -0.24 -0.04 1.64 1.24 1zrrA3 LEU 178 HB3 -0.05 -0.31 0.07 -0.04 1.64 1.31 1zrrA3 LEU 178 HG -0.01 -0.00 -0.15 -0.04 1.64 1.44 1zrrA3 LEU 178 HD13 -0.05 0.05 -0.28 -0.04 0.93 0.60 1zrrA3 LEU 178 HD23 -0.04 0.04 -0.10 -0.04 0.89 0.75 1zrrA3 ALA 179 H 0.02 0.18 0.01 -0.55 8.40 8.07 1zrrA3 ALA 179 HA 0.00 0.07 0.16 -0.75 4.34 3.82 1zrrA3 ALA 179 HB3 -0.00 0.02 -0.16 -0.04 1.41 1.23