============================================================================= 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. TYR 3 0.840 32.673 31.248 90.169 -99.200 -91.000 PHE 10 1.000 30.197 32.491 110.723 -99.200 -91.000 TYR 25 0.840 43.160 27.566 116.201 -99.200 -91.000 HIS 28 0.900 44.619 21.209 118.739 -99.200 -91.000 PHE 29 1.000 39.034 24.320 114.554 -99.200 -91.000 TYR 32 0.840 35.446 18.701 116.022 -99.200 -91.000 TRP 46 1.040 50.622 28.051 96.732 -99.200 -91.000 TRP6 46 1.020 50.790 29.066 98.848 -99.200 -91.000 TYR 59 0.840 60.738 31.606 100.824 -99.200 -91.000 TRP 65 1.040 61.428 31.951 88.999 -99.200 -91.000 TRP6 65 1.020 59.908 30.906 87.519 -99.200 -91.000 PHE 69 1.000 54.856 31.858 96.021 -99.200 -91.000 TYR 72 0.840 49.433 27.992 91.219 -99.200 -91.000 HIS 81 0.900 39.045 33.133 100.010 -99.200 -91.000 PHE 97 1.000 39.865 39.130 102.061 -99.200 -91.000 TYR 101 0.840 44.187 43.876 102.186 -99.200 -91.000 PHE 103 1.000 52.678 35.931 103.445 -99.200 -91.000 TYR 118 0.840 51.761 47.002 94.716 -99.200 -91.000 TRP 124 1.040 45.270 39.776 87.106 -99.200 -91.000 TRP6 124 1.020 43.434 38.496 86.377 -99.200 -91.000 TYR 125 0.840 45.730 40.617 95.072 -99.200 -91.000 PHE 127 1.000 37.814 41.348 86.351 -99.200 -91.000 HIS 133 0.900 30.444 36.289 98.287 -99.200 -91.000 TYR 141 0.840 46.963 38.866 114.308 -99.200 -91.000 TYR 150 0.840 64.794 33.874 113.819 -99.200 -91.000 TYR 162 0.840 59.719 37.226 104.433 -99.200 -91.000 HIS 167 0.900 53.987 41.199 115.075 -99.200 -91.000 HIS 170 0.900 50.014 38.462 108.968 -99.200 -91.000 TRP 173 1.040 43.970 42.508 107.046 -99.200 -91.000 TRP6 173 1.020 44.403 40.195 106.873 -99.200 -91.000 HIS 176 0.900 48.301 48.851 115.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmxH1 THR 12 HA -0.01 -0.12 0.22 -0.75 4.39 3.73 1zmxH1 THR 12 HB -0.02 -0.05 0.03 -0.04 4.32 4.25 1zmxH1 THR 12 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 1zmxH1 LYS 13 H -0.01 -0.01 0.03 -0.55 8.42 7.88 1zmxH1 LYS 13 HA 0.03 0.18 0.15 -0.75 4.32 3.93 1zmxH1 LYS 13 HB2 0.04 -0.11 -0.10 -0.04 1.87 1.66 1zmxH1 LYS 13 HB3 0.09 -0.02 -0.35 -0.04 1.79 1.46 1zmxH1 LYS 13 HG2 0.00 -0.09 -0.70 -0.04 1.46 0.62 1zmxH1 LYS 13 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 1zmxH1 LYS 13 HD2 0.08 -0.14 -0.14 -0.04 1.69 1.45 1zmxH1 LYS 13 HD3 0.06 0.17 -0.27 -0.04 1.68 1.59 1zmxH1 LYS 13 HE2 -0.01 0.14 -0.07 -0.04 2.99 3.01 1zmxH1 LYS 13 HE3 0.02 -0.11 -0.03 -0.04 2.99 2.82 1zmxH1 TYR 14 H 0.17 0.69 0.35 -0.55 8.29 8.95 1zmxH1 TYR 14 HA 0.02 0.05 0.66 -0.75 4.56 4.54 1zmxH1 TYR 14 HB2 0.03 0.04 0.20 -0.04 3.06 3.28 1zmxH1 TYR 14 HB3 0.03 -0.03 0.27 -0.04 2.98 3.21 1zmxH1 TYR 14 HD2 0.03 -0.02 0.02 -0.04 7.15 7.15 1zmxH1 TYR 14 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 1zmxH1 ALA 15 H -0.42 0.14 0.20 -0.55 8.40 7.77 1zmxH1 ALA 15 HA -0.31 0.05 0.32 -0.75 4.34 3.65 1zmxH1 ALA 15 HB3 -0.39 0.06 0.10 -0.04 1.41 1.14 1zmxH1 GLU 16 H -0.08 0.27 -0.47 -0.55 8.60 7.77 1zmxH1 GLU 16 HA -0.44 -0.00 0.44 -0.75 4.29 3.53 1zmxH1 GLU 16 HB2 -0.09 0.09 0.01 -0.04 2.09 2.06 1zmxH1 GLU 16 HB3 -0.16 -0.03 -0.08 -0.04 1.99 1.68 1zmxH1 GLU 16 HG2 -0.24 -0.02 -0.07 -0.04 2.34 1.97 1zmxH1 GLU 16 HG3 -0.06 0.17 -0.03 -0.04 2.34 2.38 1zmxH1 GLY 17 H -0.28 0.09 0.15 -0.55 8.43 7.84 1zmxH1 GLY 17 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 1zmxH1 GLY 17 HA3 -0.06 0.01 0.37 -0.51 4.01 3.82 1zmxH1 THR 18 H -0.01 0.29 -0.29 -0.55 8.28 7.72 1zmxH1 THR 18 HA -0.01 0.17 0.91 -0.75 4.39 4.71 1zmxH1 THR 18 HB -0.03 -0.08 0.17 -0.04 4.32 4.34 1zmxH1 THR 18 HG23 -0.07 0.04 -0.23 -0.04 1.22 0.91 1zmxH1 GLN 19 H 0.04 0.02 -0.03 -0.55 8.47 7.95 1zmxH1 GLN 19 HA 0.03 0.27 0.87 -0.75 4.36 4.78 1zmxH1 GLN 19 HB2 0.11 -0.16 0.08 -0.04 2.15 2.14 1zmxH1 GLN 19 HB3 0.05 0.09 -0.03 -0.04 2.02 2.10 1zmxH1 GLN 19 HG2 0.04 -0.11 -0.23 -0.04 2.40 2.06 1zmxH1 GLN 19 HG3 0.06 0.02 0.05 -0.04 2.39 2.48 1zmxH1 GLN 19 HE21 0.01 0.49 -0.27 -0.04 6.97 7.15 1zmxH1 GLN 19 HE22 -0.01 -0.12 -0.21 -0.04 7.69 7.31 1zmxH1 PRO 20 HA 0.08 0.05 0.44 -0.51 4.44 4.50 1zmxH1 PRO 20 HB2 0.10 0.08 -0.35 -0.04 2.28 2.06 1zmxH1 PRO 20 HB3 0.06 0.20 0.01 -0.04 2.02 2.25 1zmxH1 PRO 20 HG2 0.06 -0.00 -0.33 -0.04 2.03 1.72 1zmxH1 PRO 20 HG3 0.05 0.03 -0.29 -0.04 2.03 1.79 1zmxH1 PRO 20 HD2 0.04 0.09 0.09 -0.04 3.68 3.86 1zmxH1 PRO 20 HD3 0.04 0.26 0.13 -0.04 3.65 4.04 1zmxH1 PHE 21 H 0.23 0.20 0.16 -0.55 8.34 8.37 1zmxH1 PHE 21 HA 0.03 -0.01 0.50 -0.75 4.62 4.38 1zmxH1 PHE 21 HB2 0.02 0.03 0.22 -0.04 3.15 3.37 1zmxH1 PHE 21 HB3 0.02 -0.00 0.20 -0.04 3.06 3.24 1zmxH1 PHE 21 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.16 1zmxH1 PHE 21 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1zmxH1 PHE 21 HZ 0.02 0.03 -0.08 -0.04 7.32 7.24 1zmxH1 THR 22 H -0.40 0.05 0.19 -0.55 8.28 7.57 1zmxH1 THR 22 HA -0.00 0.36 1.18 -0.75 4.39 5.17 1zmxH1 THR 22 HB -0.07 -0.16 -0.11 -0.04 4.32 3.94 1zmxH1 THR 22 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1zmxH1 VAL 23 H 0.01 0.91 0.45 -0.55 8.24 9.06 1zmxH1 VAL 23 HA -0.03 0.27 1.11 -0.75 4.13 4.73 1zmxH1 VAL 23 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 1zmxH1 VAL 23 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1zmxH1 VAL 23 HG23 0.19 -0.01 -0.15 -0.04 0.95 0.94 1zmxH1 LEU 24 H 0.03 0.65 0.42 -0.55 8.37 8.92 1zmxH1 LEU 24 HA 0.07 0.29 1.07 -0.75 4.35 5.03 1zmxH1 LEU 24 HB2 0.11 -0.07 0.12 -0.04 1.64 1.76 1zmxH1 LEU 24 HB3 0.19 -0.04 -0.11 -0.04 1.64 1.64 1zmxH1 LEU 24 HG 0.12 0.03 -0.10 -0.04 1.64 1.64 1zmxH1 LEU 24 HD13 0.38 -0.03 -0.12 -0.04 0.93 1.12 1zmxH1 LEU 24 HD23 0.23 0.05 -0.13 -0.04 0.89 1.00 1zmxH1 ILE 25 H 0.07 0.87 0.41 -0.55 8.25 9.05 1zmxH1 ILE 25 HA 0.05 0.20 0.93 -0.75 4.18 4.61 1zmxH1 ILE 25 HB 0.08 -0.13 0.24 -0.04 1.89 2.05 1zmxH1 ILE 25 HG12 0.03 0.11 -0.14 -0.04 1.49 1.44 1zmxH1 ILE 25 HG13 0.13 -0.03 -0.11 -0.04 1.21 1.17 1zmxH1 ILE 25 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 1zmxH1 ILE 25 HD13 0.08 0.01 -0.23 -0.04 0.88 0.69 1zmxH1 GLU 26 H 0.08 0.82 0.41 -0.55 8.60 9.35 1zmxH1 GLU 26 HA 0.24 0.08 1.00 -0.75 4.29 4.86 1zmxH1 GLU 26 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.03 1zmxH1 GLU 26 HB3 0.25 -0.05 0.01 -0.04 1.99 2.16 1zmxH1 GLU 26 HG2 0.13 0.06 -0.43 -0.04 2.34 2.07 1zmxH1 GLU 26 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 1zmxH1 GLY 27 H 0.33 0.24 0.19 -0.55 8.43 8.64 1zmxH1 GLY 27 HA2 0.15 0.05 0.32 -0.51 4.01 4.02 1zmxH1 GLY 27 HA3 0.11 0.14 0.48 -0.51 4.01 4.23 1zmxH1 ASN 28 H -0.07 0.19 0.09 -0.55 8.53 8.20 1zmxH1 ASN 28 HA -0.17 0.05 0.41 -0.75 4.76 4.29 1zmxH1 ASN 28 HB2 -0.02 0.00 0.08 -0.04 2.88 2.91 1zmxH1 ASN 28 HB3 0.03 0.09 -0.13 -0.04 2.79 2.74 1zmxH1 ASN 28 HD21 0.06 0.41 0.22 -0.04 7.03 7.68 1zmxH1 ASN 28 HD22 0.09 -0.04 0.03 -0.04 7.74 7.78 1zmxH1 ILE 29 H 0.14 0.12 0.11 -0.55 8.25 8.07 1zmxH1 ILE 29 HA 0.19 0.01 0.56 -0.75 4.18 4.18 1zmxH1 ILE 29 HB 0.20 0.02 0.07 -0.04 1.89 2.14 1zmxH1 ILE 29 HG12 0.38 0.02 0.04 -0.04 1.49 1.89 1zmxH1 ILE 29 HG13 0.36 -0.06 0.09 -0.04 1.21 1.56 1zmxH1 ILE 29 HG23 0.19 0.02 -0.04 -0.04 0.93 1.06 1zmxH1 ILE 29 HD13 0.49 0.02 -0.01 -0.04 0.88 1.34 1zmxH1 GLY 30 H 0.11 0.06 0.17 -0.55 8.43 8.22 1zmxH1 GLY 30 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 1zmxH1 GLY 30 HA3 0.07 0.22 0.37 -0.51 4.01 4.17 1zmxH1 SER 31 H 0.07 0.29 -0.18 -0.55 8.46 8.08 1zmxH1 SER 31 HA 0.02 0.21 0.67 -0.75 4.49 4.64 1zmxH1 SER 31 HB2 0.00 0.18 0.11 -0.04 3.95 4.20 1zmxH1 SER 31 HB3 0.02 -0.09 -0.02 -0.04 3.93 3.80 1zmxH1 GLY 32 H 0.05 -0.05 -0.27 -0.55 8.43 7.61 1zmxH1 GLY 32 HA2 0.04 -0.01 0.21 -0.51 4.01 3.75 1zmxH1 GLY 32 HA3 0.03 0.24 0.43 -0.51 4.01 4.20 1zmxH1 LYS 33 H 0.07 0.03 -0.07 -0.55 8.42 7.90 1zmxH1 LYS 33 HA 0.11 0.20 0.39 -0.75 4.32 4.27 1zmxH1 LYS 33 HB2 0.09 -0.08 0.07 -0.04 1.87 1.91 1zmxH1 LYS 33 HB3 0.10 0.06 -0.06 -0.04 1.79 1.84 1zmxH1 LYS 33 HG2 0.07 0.08 -0.18 -0.04 1.46 1.39 1zmxH1 LYS 33 HG3 0.07 -0.03 -0.20 -0.04 1.46 1.26 1zmxH1 LYS 33 HD2 0.13 -0.00 -0.10 -0.04 1.69 1.67 1zmxH1 LYS 33 HD3 0.14 -0.03 -0.38 -0.04 1.68 1.37 1zmxH1 LYS 33 HE2 0.17 0.33 -0.16 -0.04 2.99 3.29 1zmxH1 LYS 33 HE3 0.11 -0.09 -0.14 -0.04 2.99 2.83 1zmxH1 THR 34 H 0.07 0.05 -0.05 -0.55 8.28 7.80 1zmxH1 THR 34 HA 0.06 0.11 0.32 -0.75 4.39 4.12 1zmxH1 THR 34 HB 0.04 0.05 -0.03 -0.04 4.32 4.34 1zmxH1 THR 34 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1zmxH1 THR 35 H 0.05 -0.01 -0.33 -0.55 8.28 7.44 1zmxH1 THR 35 HA 0.01 0.10 0.46 -0.75 4.39 4.20 1zmxH1 THR 35 HB 0.03 -0.04 0.04 -0.04 4.32 4.30 1zmxH1 THR 35 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.01 1zmxH1 TYR 36 H 0.13 0.41 -0.23 -0.55 8.29 8.05 1zmxH1 TYR 36 HA -0.23 0.04 0.35 -0.75 4.56 3.97 1zmxH1 TYR 36 HB2 -0.01 0.09 0.11 -0.04 3.06 3.22 1zmxH1 TYR 36 HB3 0.04 0.04 0.16 -0.04 2.98 3.17 1zmxH1 TYR 36 HD2 0.05 -0.00 -0.11 -0.04 7.15 7.05 1zmxH1 TYR 36 HE2 0.12 0.01 -0.09 -0.04 6.85 6.84 1zmxH1 LEU 37 H 0.15 0.50 -0.21 -0.55 8.37 8.26 1zmxH1 LEU 37 HA 0.22 0.08 0.35 -0.75 4.35 4.25 1zmxH1 LEU 37 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 1zmxH1 LEU 37 HB3 0.07 -0.01 -0.08 -0.04 1.64 1.58 1zmxH1 LEU 37 HG 0.15 -0.00 -0.10 -0.04 1.64 1.64 1zmxH1 LEU 37 HD13 0.09 0.02 -0.10 -0.04 0.93 0.90 1zmxH1 LEU 37 HD23 -0.03 0.00 -0.18 -0.04 0.89 0.64 1zmxH1 ASN 38 H 0.05 0.38 -0.31 -0.55 8.53 8.10 1zmxH1 ASN 38 HA 0.07 0.02 0.51 -0.75 4.76 4.61 1zmxH1 ASN 38 HB2 0.06 0.21 0.14 -0.04 2.88 3.25 1zmxH1 ASN 38 HB3 0.08 -0.04 0.05 -0.04 2.79 2.83 1zmxH1 ASN 38 HD21 0.03 -0.08 -0.05 -0.04 7.03 6.88 1zmxH1 ASN 38 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1zmxH1 HIS 39 H 0.05 0.40 -0.41 -0.55 8.41 7.89 1zmxH1 HIS 39 HA -0.13 0.05 0.45 -0.75 4.63 4.25 1zmxH1 HIS 39 HB2 -0.34 0.25 0.10 -0.04 3.26 3.23 1zmxH1 HIS 39 HB3 -0.33 -0.04 0.05 -0.04 3.20 2.83 1zmxH1 HIS 39 HD2 -0.11 -0.01 -0.00 -0.04 6.97 6.81 1zmxH1 HIS 39 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 1zmxH1 PHE 40 H 0.25 0.41 -0.51 -0.55 8.34 7.94 1zmxH1 PHE 40 HA 0.20 0.13 0.56 -0.75 4.62 4.76 1zmxH1 PHE 40 HB2 0.03 0.21 0.04 -0.04 3.15 3.39 1zmxH1 PHE 40 HB3 0.12 -0.04 -0.01 -0.04 3.06 3.09 1zmxH1 PHE 40 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 1zmxH1 PHE 40 HE2 -0.42 0.00 -0.11 -0.04 7.38 6.81 1zmxH1 PHE 40 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.19 1zmxH1 GLU 41 H 0.06 0.33 -0.37 -0.55 8.60 8.07 1zmxH1 GLU 41 HA 0.04 0.04 0.34 -0.75 4.29 3.95 1zmxH1 GLU 41 HB2 0.02 0.11 0.21 -0.04 2.09 2.39 1zmxH1 GLU 41 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 1zmxH1 GLU 41 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1zmxH1 GLU 41 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.30 1zmxH1 LYS 42 H -0.30 0.22 -0.35 -0.55 8.42 7.44 1zmxH1 LYS 42 HA -0.17 0.07 0.38 -0.75 4.32 3.85 1zmxH1 LYS 42 HB2 -0.30 -0.01 0.16 -0.04 1.87 1.68 1zmxH1 LYS 42 HB3 -0.25 -0.01 0.07 -0.04 1.79 1.56 1zmxH1 LYS 42 HG2 -0.66 0.10 -0.05 -0.04 1.46 0.81 1zmxH1 LYS 42 HG3 -1.63 0.02 -0.18 -0.04 1.46 -0.37 1zmxH1 LYS 42 HD2 -0.30 -0.01 -0.01 -0.04 1.69 1.32 1zmxH1 LYS 42 HD3 -0.24 -0.04 0.02 -0.04 1.68 1.38 1zmxH1 LYS 42 HE2 -0.23 -0.02 0.02 -0.04 2.99 2.72 1zmxH1 LYS 42 HE3 -0.27 0.13 0.04 -0.04 2.99 2.85 1zmxH1 TYR 43 H -0.07 0.51 -0.62 -0.55 8.29 7.57 1zmxH1 TYR 43 HA 0.02 0.17 0.94 -0.75 4.56 4.94 1zmxH1 TYR 43 HB2 0.11 0.14 0.03 -0.04 3.06 3.29 1zmxH1 TYR 43 HB3 0.06 -0.07 0.13 -0.04 2.98 3.05 1zmxH1 TYR 43 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 1zmxH1 TYR 43 HE2 -0.14 0.02 -0.04 -0.04 6.85 6.65 1zmxH1 LYS 44 H 0.04 0.39 0.02 -0.55 8.42 8.32 1zmxH1 LYS 44 HA 0.08 0.19 0.45 -0.75 4.32 4.29 1zmxH1 LYS 44 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 1zmxH1 LYS 44 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 1zmxH1 LYS 44 HG2 0.04 0.01 0.18 -0.04 1.46 1.65 1zmxH1 LYS 44 HG3 0.01 0.03 0.17 -0.04 1.46 1.63 1zmxH1 LYS 44 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 1zmxH1 LYS 44 HD3 0.03 0.02 0.14 -0.04 1.68 1.83 1zmxH1 LYS 44 HE2 0.02 0.05 0.11 -0.04 2.99 3.14 1zmxH1 LYS 44 HE3 0.02 -0.03 0.09 -0.04 2.99 3.03 1zmxH1 ASN 45 H 0.06 0.08 -0.37 -0.55 8.53 7.76 1zmxH1 ASN 45 HA 0.04 0.08 0.41 -0.75 4.76 4.54 1zmxH1 ASN 45 HB2 0.05 0.03 -0.06 -0.04 2.88 2.86 1zmxH1 ASN 45 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 1zmxH1 ASN 45 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1zmxH1 ASN 45 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 1zmxH1 ASP 46 H 0.10 0.68 -0.24 -0.55 8.40 8.39 1zmxH1 ASP 46 HA 0.05 0.15 0.90 -0.75 4.63 4.97 1zmxH1 ASP 46 HB2 0.11 0.08 0.10 -0.04 2.71 2.95 1zmxH1 ASP 46 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 1zmxH1 ILE 47 H 0.09 0.32 0.03 -0.55 8.25 8.15 1zmxH1 ILE 47 HA 0.06 0.19 0.93 -0.75 4.18 4.61 1zmxH1 ILE 47 HB 0.17 0.03 -0.07 -0.04 1.89 1.98 1zmxH1 ILE 47 HG12 0.08 -0.01 -0.14 -0.04 1.49 1.38 1zmxH1 ILE 47 HG13 0.07 0.10 -0.32 -0.04 1.21 1.02 1zmxH1 ILE 47 HG23 0.09 -0.01 -0.35 -0.04 0.93 0.61 1zmxH1 ILE 47 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 1zmxH1 CYS 48 H 0.04 0.59 0.31 -0.55 8.50 8.90 1zmxH1 CYS 48 HA 0.03 0.08 0.79 -0.75 4.58 4.73 1zmxH1 CYS 48 HB2 0.03 -0.06 0.10 -0.04 2.97 3.00 1zmxH1 CYS 48 HB3 0.03 0.02 0.20 -0.04 2.97 3.18 1zmxH1 LEU 49 H 0.02 0.20 0.12 -0.55 8.37 8.16 1zmxH1 LEU 49 HA -0.01 0.23 0.87 -0.75 4.35 4.69 1zmxH1 LEU 49 HB2 0.05 0.05 -0.28 -0.04 1.64 1.42 1zmxH1 LEU 49 HB3 0.04 -0.00 0.15 -0.04 1.64 1.78 1zmxH1 LEU 49 HG 0.03 -0.08 -0.13 -0.04 1.64 1.41 1zmxH1 LEU 49 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.74 1zmxH1 LEU 49 HD23 0.13 0.02 -0.20 -0.04 0.89 0.79 1zmxH1 LEU 50 H -0.02 0.68 0.29 -0.55 8.37 8.77 1zmxH1 LEU 50 HA -0.03 0.09 0.90 -0.75 4.35 4.56 1zmxH1 LEU 50 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.72 1zmxH1 LEU 50 HB3 -0.06 0.03 0.04 -0.04 1.64 1.62 1zmxH1 LEU 50 HG -0.02 -0.06 -0.21 -0.04 1.64 1.31 1zmxH1 LEU 50 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.85 1zmxH1 LEU 50 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1zmxH1 THR 51 H -0.04 0.16 0.17 -0.55 8.28 8.03 1zmxH1 THR 51 HA -0.02 0.01 0.61 -0.75 4.39 4.23 1zmxH1 THR 51 HB -0.03 -0.09 0.13 -0.04 4.32 4.28 1zmxH1 THR 51 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1zmxH1 GLU 52 H -0.05 -0.00 0.16 -0.55 8.60 8.16 1zmxH1 GLU 52 HA -0.12 0.27 0.45 -0.75 4.29 4.13 1zmxH1 GLU 52 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.09 1zmxH1 GLU 52 HB3 -0.17 -0.12 0.04 -0.04 1.99 1.69 1zmxH1 GLU 52 HG2 -0.15 0.03 -0.08 -0.04 2.34 2.10 1zmxH1 GLU 52 HG3 0.06 0.15 -0.04 -0.04 2.34 2.47 1zmxH1 PRO 53 HA -0.36 0.09 0.49 -0.51 4.44 4.14 1zmxH1 PRO 53 HB2 -0.39 -0.08 0.21 -0.04 2.28 1.97 1zmxH1 PRO 53 HB3 -0.22 0.14 0.11 -0.04 2.02 2.01 1zmxH1 PRO 53 HG2 -0.15 -0.04 0.02 -0.04 2.03 1.81 1zmxH1 PRO 53 HG3 -0.10 0.16 -0.05 -0.04 2.03 2.00 1zmxH1 PRO 53 HD2 -0.20 0.03 0.08 -0.04 3.68 3.55 1zmxH1 PRO 53 HD3 -0.15 0.30 0.17 -0.04 3.65 3.92 1zmxH1 VAL 54 H -0.52 0.57 -0.01 -0.55 8.24 7.73 1zmxH1 VAL 54 HA -1.06 0.08 0.40 -0.75 4.13 2.80 1zmxH1 VAL 54 HB -0.14 0.04 -0.07 -0.04 2.12 1.92 1zmxH1 VAL 54 HG13 0.08 -0.00 -0.02 -0.04 0.97 0.99 1zmxH1 VAL 54 HG23 -0.23 0.04 0.01 -0.04 0.95 0.72 1zmxH1 GLU 55 H -0.24 0.17 -0.05 -0.55 8.60 7.94 1zmxH1 GLU 55 HA -0.05 0.08 0.30 -0.75 4.29 3.87 1zmxH1 GLU 55 HB2 -0.09 0.01 0.02 -0.04 2.09 1.99 1zmxH1 GLU 55 HB3 -0.04 0.07 0.00 -0.04 1.99 1.98 1zmxH1 GLU 55 HG2 -0.11 -0.04 0.08 -0.04 2.34 2.23 1zmxH1 GLU 55 HG3 -0.06 0.08 0.02 -0.04 2.34 2.34 1zmxH1 LYS 56 H -0.19 0.09 -0.36 -0.55 8.42 7.40 1zmxH1 LYS 56 HA 0.08 0.15 0.40 -0.75 4.32 4.21 1zmxH1 LYS 56 HB2 -0.11 0.15 0.05 -0.04 1.87 1.92 1zmxH1 LYS 56 HB3 0.24 0.02 -0.02 -0.04 1.79 1.99 1zmxH1 LYS 56 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1zmxH1 LYS 56 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.29 1zmxH1 LYS 56 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1zmxH1 LYS 56 HD3 0.07 0.01 0.02 -0.04 1.68 1.73 1zmxH1 LYS 56 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1zmxH1 LYS 56 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1zmxH1 TRP 57 H -0.07 0.27 -0.30 -0.55 7.97 7.32 1zmxH1 TRP 57 HA 0.32 0.08 0.31 -0.75 4.62 4.58 1zmxH1 TRP 57 HB2 0.17 0.08 0.08 -0.04 3.23 3.52 1zmxH1 TRP 57 HB3 0.39 -0.13 0.04 -0.04 3.23 3.50 1zmxH1 TRP 57 HD1 0.04 -0.04 -0.19 -0.04 7.22 7.00 1zmxH1 TRP 57 HE1 -0.28 0.00 -0.01 -0.04 10.20 9.87 1zmxH1 TRP 57 HE3 0.20 -0.03 -0.05 -0.04 7.59 7.67 1zmxH1 TRP 57 HZ2 -0.16 0.04 -0.07 -0.04 7.44 7.20 1zmxH1 TRP 57 HZ3 0.02 -0.03 -0.09 -0.04 7.13 6.99 1zmxH1 TRP 57 HH2 -0.12 -0.02 -0.10 -0.04 7.19 6.91 1zmxH1 ARG 58 H 0.16 0.45 -0.31 -0.55 8.46 8.20 1zmxH1 ARG 58 HA 0.11 -0.17 0.60 -0.75 4.34 4.13 1zmxH1 ARG 58 HB2 0.06 0.12 0.07 -0.04 1.90 2.10 1zmxH1 ARG 58 HB3 0.04 0.02 0.01 -0.04 1.80 1.83 1zmxH1 ARG 58 HG2 0.10 -0.16 -0.01 -0.04 1.67 1.56 1zmxH1 ARG 58 HG3 0.11 0.01 -0.06 -0.04 1.67 1.69 1zmxH1 ARG 58 HD2 0.03 0.04 -0.03 -0.04 3.22 3.21 1zmxH1 ARG 58 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 1zmxH1 ASN 59 H 0.10 0.29 -0.47 -0.55 8.53 7.91 1zmxH1 ASN 59 HA 0.01 0.16 0.51 -0.75 4.76 4.68 1zmxH1 ASN 59 HB2 0.01 0.02 -0.19 -0.04 2.88 2.68 1zmxH1 ASN 59 HB3 0.02 0.08 0.12 -0.04 2.79 2.97 1zmxH1 ASN 59 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1zmxH1 ASN 59 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1zmxH1 VAL 60 H -0.02 0.91 0.01 -0.55 8.24 8.59 1zmxH1 VAL 60 HA -0.04 0.15 0.88 -0.75 4.13 4.36 1zmxH1 VAL 60 HB -0.15 -0.06 0.18 -0.04 2.12 2.04 1zmxH1 VAL 60 HG13 -0.39 -0.00 -0.03 -0.04 0.97 0.51 1zmxH1 VAL 60 HG23 -0.19 0.05 -0.00 -0.04 0.95 0.77 1zmxH1 ASN 61 H -0.01 0.25 0.04 -0.55 8.53 8.26 1zmxH1 ASN 61 HA -0.01 0.05 0.27 -0.75 4.76 4.32 1zmxH1 ASN 61 HB2 -0.03 0.09 0.04 -0.04 2.88 2.94 1zmxH1 ASN 61 HB3 -0.01 0.01 0.25 -0.04 2.79 2.99 1zmxH1 ASN 61 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1zmxH1 ASN 61 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1zmxH1 GLY 62 H -0.01 0.09 -0.45 -0.55 8.43 7.51 1zmxH1 GLY 62 HA2 -0.02 0.00 0.25 -0.51 4.01 3.73 1zmxH1 GLY 62 HA3 -0.02 0.17 0.54 -0.51 4.01 4.19 1zmxH1 VAL 63 H -0.05 0.51 -0.60 -0.55 8.24 7.56 1zmxH1 VAL 63 HA -0.09 0.06 0.50 -0.75 4.13 3.84 1zmxH1 VAL 63 HB -0.10 -0.01 0.04 -0.04 2.12 2.01 1zmxH1 VAL 63 HG13 -0.23 -0.02 -0.13 -0.04 0.97 0.56 1zmxH1 VAL 63 HG23 -0.04 0.05 0.00 -0.04 0.95 0.92 1zmxH1 ASP 64 H -0.14 0.16 0.13 -0.55 8.40 8.01 1zmxH1 ASP 64 HA -0.02 0.25 0.79 -0.75 4.63 4.89 1zmxH1 ASP 64 HB2 -0.05 0.18 0.16 -0.04 2.71 2.96 1zmxH1 ASP 64 HB3 -0.10 -0.10 0.27 -0.04 2.70 2.73 1zmxH1 LEU 65 H 0.02 0.58 0.13 -0.55 8.37 8.56 1zmxH1 LEU 65 HA -0.23 0.05 0.31 -0.75 4.35 3.72 1zmxH1 LEU 65 HB2 0.23 0.18 0.19 -0.04 1.64 2.20 1zmxH1 LEU 65 HB3 0.33 -0.06 -0.02 -0.04 1.64 1.86 1zmxH1 LEU 65 HG -0.07 0.05 -0.05 -0.04 1.64 1.53 1zmxH1 LEU 65 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1zmxH1 LEU 65 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1zmxH1 LEU 66 H 0.10 0.34 -0.14 -0.55 8.37 8.12 1zmxH1 LEU 66 HA -0.82 0.06 0.31 -0.75 4.35 3.15 1zmxH1 LEU 66 HB2 0.32 0.01 -0.03 -0.04 1.64 1.90 1zmxH1 LEU 66 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.66 1zmxH1 LEU 66 HG 0.08 0.02 -0.24 -0.04 1.64 1.47 1zmxH1 LEU 66 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 1zmxH1 LEU 66 HD23 0.27 0.01 -0.06 -0.04 0.89 1.06 1zmxH1 GLU 67 H -0.08 0.13 -0.29 -0.55 8.60 7.81 1zmxH1 GLU 67 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1zmxH1 GLU 67 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.09 1zmxH1 GLU 67 HB3 -0.12 0.11 0.09 -0.04 1.99 2.03 1zmxH1 GLU 67 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1zmxH1 GLU 67 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1zmxH1 LEU 68 H -0.29 0.52 -0.07 -0.55 8.37 7.98 1zmxH1 LEU 68 HA -0.31 0.02 0.36 -0.75 4.35 3.67 1zmxH1 LEU 68 HB2 -0.78 0.09 0.11 -0.04 1.64 1.02 1zmxH1 LEU 68 HB3 -1.78 -0.03 0.01 -0.04 1.64 -0.20 1zmxH1 LEU 68 HG -0.52 0.04 0.07 -0.04 1.64 1.19 1zmxH1 LEU 68 HD13 -1.57 -0.01 -0.08 -0.04 0.93 -0.77 1zmxH1 LEU 68 HD23 -0.50 -0.01 0.01 -0.04 0.89 0.35 1zmxH1 MET 69 H -0.30 0.32 -0.66 -0.55 8.47 7.29 1zmxH1 MET 69 HA 0.02 -0.01 0.33 -0.75 4.52 4.10 1zmxH1 MET 69 HB2 -0.50 0.11 -0.02 -0.04 2.15 1.70 1zmxH1 MET 69 HB3 -0.81 0.13 0.08 -0.04 2.03 1.39 1zmxH1 MET 69 HG2 -0.08 -0.09 -0.12 -0.04 2.63 2.30 1zmxH1 MET 69 HG3 -0.23 -0.03 -0.09 -0.04 2.56 2.16 1zmxH1 MET 69 HE3 -1.40 0.01 -0.07 -0.04 2.10 0.59 1zmxH1 TYR 70 H -0.19 0.43 0.02 -0.55 8.29 7.99 1zmxH1 TYR 70 HA -0.08 0.03 0.50 -0.75 4.56 4.25 1zmxH1 TYR 70 HB2 -0.09 0.06 0.16 -0.04 3.06 3.14 1zmxH1 TYR 70 HB3 -0.07 0.00 0.02 -0.04 2.98 2.90 1zmxH1 TYR 70 HD2 -0.10 0.02 0.00 -0.04 7.15 7.04 1zmxH1 TYR 70 HE2 -0.09 -0.04 -0.02 -0.04 6.85 6.66 1zmxH1 LYS 71 H 0.00 0.51 -0.21 -0.55 8.42 8.17 1zmxH1 LYS 71 HA 0.03 0.04 0.49 -0.75 4.32 4.13 1zmxH1 LYS 71 HB2 -0.02 0.04 0.04 -0.04 1.87 1.89 1zmxH1 LYS 71 HB3 -0.02 0.03 0.03 -0.04 1.79 1.78 1zmxH1 LYS 71 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.35 1zmxH1 LYS 71 HG3 0.01 -0.01 0.06 -0.04 1.46 1.49 1zmxH1 LYS 71 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1zmxH1 LYS 71 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1zmxH1 LYS 71 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1zmxH1 LYS 71 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1zmxH1 ASP 72 H 0.08 0.33 -0.40 -0.55 8.40 7.86 1zmxH1 ASP 72 HA 0.08 0.13 0.73 -0.75 4.63 4.82 1zmxH1 ASP 72 HB2 0.13 0.09 -0.20 -0.04 2.71 2.69 1zmxH1 ASP 72 HB3 0.32 0.04 0.11 -0.04 2.70 3.14 1zmxH1 PRO 73 HA 0.07 0.02 0.41 -0.51 4.44 4.43 1zmxH1 PRO 73 HB2 0.05 0.03 0.10 -0.04 2.28 2.41 1zmxH1 PRO 73 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 1zmxH1 PRO 73 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 1zmxH1 PRO 73 HG3 0.04 0.22 0.11 -0.04 2.03 2.36 1zmxH1 PRO 73 HD2 0.05 0.03 0.16 -0.04 3.68 3.88 1zmxH1 PRO 73 HD3 0.06 0.28 -0.16 -0.04 3.65 3.79 1zmxH1 LYS 74 H 0.04 0.16 -0.04 -0.55 8.42 8.03 1zmxH1 LYS 74 HA 0.02 0.35 0.44 -0.75 4.32 4.38 1zmxH1 LYS 74 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 1zmxH1 LYS 74 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 1zmxH1 LYS 74 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 1zmxH1 LYS 74 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1zmxH1 LYS 74 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 1zmxH1 LYS 74 HD3 0.02 0.17 0.10 -0.04 1.68 1.92 1zmxH1 LYS 74 HE2 0.02 -0.04 0.04 -0.04 2.99 2.96 1zmxH1 LYS 74 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1zmxH1 LYS 75 H 0.03 0.21 -0.47 -0.55 8.42 7.63 1zmxH1 LYS 75 HA -0.18 0.14 0.79 -0.75 4.32 4.33 1zmxH1 LYS 75 HB2 -0.09 -0.05 0.02 -0.04 1.87 1.71 1zmxH1 LYS 75 HB3 -0.14 0.12 0.09 -0.04 1.79 1.81 1zmxH1 LYS 75 HG2 -0.71 -0.02 0.00 -0.04 1.46 0.69 1zmxH1 LYS 75 HG3 -0.26 -0.02 0.03 -0.04 1.46 1.17 1zmxH1 LYS 75 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1zmxH1 LYS 75 HD3 -0.67 0.01 -0.06 -0.04 1.68 0.92 1zmxH1 LYS 75 HE2 -0.35 -0.01 -0.01 -0.04 2.99 2.57 1zmxH1 LYS 75 HE3 -0.14 -0.01 -0.00 -0.04 2.99 2.80 1zmxH1 TRP 76 H 0.16 0.42 0.17 -0.55 7.97 8.17 1zmxH1 TRP 76 HA 0.00 0.16 0.75 -0.75 4.62 4.78 1zmxH1 TRP 76 HB2 -0.05 0.26 -0.15 -0.04 3.23 3.25 1zmxH1 TRP 76 HB3 -0.03 -0.09 -0.11 -0.04 3.23 2.97 1zmxH1 TRP 76 HD1 -0.02 0.15 0.06 -0.04 7.22 7.37 1zmxH1 TRP 76 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 1zmxH1 TRP 76 HE3 0.00 -0.09 0.00 -0.04 7.59 7.47 1zmxH1 TRP 76 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1zmxH1 TRP 76 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 1zmxH1 TRP 76 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1zmxH1 ALA 77 H 0.10 0.61 0.05 -0.55 8.40 8.61 1zmxH1 ALA 77 HA 0.17 -0.01 0.39 -0.75 4.34 4.14 1zmxH1 ALA 77 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1zmxH1 MET 78 H 0.04 0.23 -0.24 -0.55 8.47 7.95 1zmxH1 MET 78 HA 0.02 0.01 0.31 -0.75 4.52 4.10 1zmxH1 MET 78 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 1zmxH1 MET 78 HB3 -0.03 0.14 0.07 -0.04 2.03 2.16 1zmxH1 MET 78 HG2 -0.04 0.02 -0.03 -0.04 2.63 2.54 1zmxH1 MET 78 HG3 -0.04 0.05 -0.38 -0.04 2.56 2.15 1zmxH1 MET 78 HE3 -0.03 0.00 -0.10 -0.04 2.10 1.94 1zmxH1 PRO 79 HA -0.01 0.06 0.52 -0.51 4.44 4.50 1zmxH1 PRO 79 HB2 0.23 0.02 -0.04 -0.04 2.28 2.45 1zmxH1 PRO 79 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 1zmxH1 PRO 79 HG2 0.36 0.09 0.11 -0.04 2.03 2.54 1zmxH1 PRO 79 HG3 -0.20 0.09 0.09 -0.04 2.03 1.97 1zmxH1 PRO 79 HD2 0.02 -0.05 -0.26 -0.04 3.68 3.35 1zmxH1 PRO 79 HD3 -0.09 0.14 0.08 -0.04 3.65 3.75 1zmxH1 PHE 80 H 0.28 0.64 -0.21 -0.55 8.34 8.49 1zmxH1 PHE 80 HA -0.01 -0.02 0.34 -0.75 4.62 4.18 1zmxH1 PHE 80 HB2 0.01 0.04 0.02 -0.04 3.15 3.18 1zmxH1 PHE 80 HB3 -0.02 0.14 0.16 -0.04 3.06 3.29 1zmxH1 PHE 80 HD2 -0.14 -0.00 -0.13 -0.04 7.28 6.96 1zmxH1 PHE 80 HE2 -0.26 -0.04 -0.09 -0.04 7.38 6.95 1zmxH1 PHE 80 HZ -0.51 -0.02 -0.08 -0.04 7.32 6.67 1zmxH1 GLN 81 H 0.01 0.83 0.01 -0.55 8.47 8.78 1zmxH1 GLN 81 HA -0.62 -0.05 0.40 -0.75 4.36 3.34 1zmxH1 GLN 81 HB2 -0.03 0.18 0.11 -0.04 2.15 2.36 1zmxH1 GLN 81 HB3 -0.08 -0.04 -0.05 -0.04 2.02 1.80 1zmxH1 GLN 81 HG2 0.12 0.07 0.02 -0.04 2.40 2.57 1zmxH1 GLN 81 HG3 0.08 -0.02 -0.06 -0.04 2.39 2.34 1zmxH1 GLN 81 HE21 -0.18 -0.06 0.02 -0.04 6.97 6.70 1zmxH1 GLN 81 HE22 -0.09 0.03 -0.00 -0.04 7.69 7.58 1zmxH1 SER 82 H -0.14 0.59 -0.17 -0.55 8.46 8.20 1zmxH1 SER 82 HA -0.30 -0.02 0.47 -0.75 4.49 3.89 1zmxH1 SER 82 HB2 -0.16 0.08 0.14 -0.04 3.95 3.97 1zmxH1 SER 82 HB3 -0.12 0.11 0.17 -0.04 3.93 4.05 1zmxH1 TYR 83 H -0.09 0.71 -0.15 -0.55 8.29 8.21 1zmxH1 TYR 83 HA -0.19 0.01 0.49 -0.75 4.56 4.12 1zmxH1 TYR 83 HB2 -0.10 0.05 0.11 -0.04 3.06 3.07 1zmxH1 TYR 83 HB3 -0.28 0.08 0.14 -0.04 2.98 2.88 1zmxH1 TYR 83 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 1zmxH1 TYR 83 HE2 0.15 0.03 -0.22 -0.04 6.85 6.76 1zmxH1 VAL 84 H -0.69 0.62 -0.03 -0.55 8.24 7.59 1zmxH1 VAL 84 HA -0.68 -0.02 0.42 -0.75 4.13 3.09 1zmxH1 VAL 84 HB -0.70 0.16 0.20 -0.04 2.12 1.74 1zmxH1 VAL 84 HG13 -0.40 -0.03 -0.15 -0.04 0.97 0.35 1zmxH1 VAL 84 HG23 -2.28 0.05 -0.03 -0.04 0.95 -1.36 1zmxH1 THR 85 H -0.32 0.75 -0.08 -0.55 8.28 8.08 1zmxH1 THR 85 HA -0.10 -0.08 0.37 -0.75 4.39 3.83 1zmxH1 THR 85 HB -0.31 0.26 0.18 -0.04 4.32 4.40 1zmxH1 THR 85 HG23 -0.18 -0.02 -0.07 -0.04 1.22 0.91 1zmxH1 LEU 86 H -0.28 0.46 -0.24 -0.55 8.37 7.76 1zmxH1 LEU 86 HA -0.16 0.01 0.41 -0.75 4.35 3.86 1zmxH1 LEU 86 HB2 -0.20 0.01 0.11 -0.04 1.64 1.52 1zmxH1 LEU 86 HB3 -0.27 0.13 0.20 -0.04 1.64 1.66 1zmxH1 LEU 86 HG -0.11 -0.01 -0.23 -0.04 1.64 1.25 1zmxH1 LEU 86 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.80 1zmxH1 LEU 86 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.89 1zmxH1 THR 87 H -0.34 0.61 -0.00 -0.55 8.28 8.00 1zmxH1 THR 87 HA -0.13 0.01 0.36 -0.75 4.39 3.88 1zmxH1 THR 87 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1zmxH1 THR 87 HG23 -0.42 0.05 0.02 -0.04 1.22 0.82 1zmxH1 MET 88 H -0.07 0.62 -0.23 -0.55 8.47 8.25 1zmxH1 MET 88 HA -0.11 0.03 0.46 -0.75 4.52 4.15 1zmxH1 MET 88 HB2 -0.03 0.22 0.15 -0.04 2.15 2.44 1zmxH1 MET 88 HB3 -0.01 -0.19 -0.04 -0.04 2.03 1.74 1zmxH1 MET 88 HG2 0.02 0.22 -0.08 -0.04 2.63 2.74 1zmxH1 MET 88 HG3 -0.02 -0.08 -0.32 -0.04 2.56 2.10 1zmxH1 MET 88 HE3 0.21 -0.00 -0.11 -0.04 2.10 2.16 1zmxH1 LEU 89 H -0.03 0.60 -0.02 -0.55 8.37 8.37 1zmxH1 LEU 89 HA 0.12 -0.02 0.35 -0.75 4.35 4.05 1zmxH1 LEU 89 HB2 -0.02 0.16 0.18 -0.04 1.64 1.92 1zmxH1 LEU 89 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.60 1zmxH1 LEU 89 HG -0.01 0.07 0.05 -0.04 1.64 1.71 1zmxH1 LEU 89 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 1zmxH1 LEU 89 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1zmxH1 GLN 90 H -0.03 0.50 -0.24 -0.55 8.47 8.15 1zmxH1 GLN 90 HA 0.03 0.02 0.42 -0.75 4.36 4.08 1zmxH1 GLN 90 HB2 -0.04 0.08 0.20 -0.04 2.15 2.35 1zmxH1 GLN 90 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 1zmxH1 GLN 90 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1zmxH1 GLN 90 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 1zmxH1 GLN 90 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.85 1zmxH1 GLN 90 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1zmxH1 SER 91 H -0.07 0.46 -0.13 -0.55 8.46 8.17 1zmxH1 SER 91 HA -0.05 0.03 0.56 -0.75 4.49 4.28 1zmxH1 SER 91 HB2 -0.22 0.09 0.22 -0.04 3.95 3.99 1zmxH1 SER 91 HB3 -0.14 -0.04 0.01 -0.04 3.93 3.72 1zmxH1 HIS 92 H -0.07 0.61 0.05 -0.55 8.41 8.45 1zmxH1 HIS 92 HA -0.03 0.01 0.32 -0.75 4.63 4.17 1zmxH1 HIS 92 HB2 -0.05 0.02 0.10 -0.04 3.26 3.30 1zmxH1 HIS 92 HB3 -0.06 0.03 0.00 -0.04 3.20 3.13 1zmxH1 HIS 92 HD2 -0.14 -0.05 -0.26 -0.04 6.97 6.48 1zmxH1 HIS 92 HE1 0.04 0.01 -0.03 -0.04 7.75 7.73 1zmxH1 THR 93 H 0.07 0.18 -0.56 -0.55 8.28 7.42 1zmxH1 THR 93 HA 0.01 0.20 0.87 -0.75 4.39 4.72 1zmxH1 THR 93 HB -0.02 -0.10 0.03 -0.04 4.32 4.18 1zmxH1 THR 93 HG23 0.11 -0.01 -0.12 -0.04 1.22 1.16 1zmxH1 ALA 94 H 0.03 0.18 -0.11 -0.55 8.40 7.95 1zmxH1 ALA 94 HA 0.03 -0.06 0.48 -0.75 4.34 4.03 1zmxH1 ALA 94 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 1zmxH1 PRO 95 HA 0.00 0.20 0.48 -0.51 4.44 4.61 1zmxH1 PRO 95 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1zmxH1 PRO 95 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 1zmxH1 PRO 95 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 1zmxH1 PRO 95 HG3 0.03 -0.02 0.11 -0.04 2.03 2.11 1zmxH1 PRO 95 HD2 0.02 0.01 0.25 -0.04 3.68 3.91 1zmxH1 PRO 95 HD3 0.03 0.13 0.25 -0.04 3.65 4.03 1zmxH1 THR 96 H 0.01 0.39 0.25 -0.55 8.28 8.38 1zmxH1 THR 96 HA 0.02 0.00 0.44 -0.75 4.39 4.09 1zmxH1 THR 96 HB 0.02 0.19 -0.21 -0.04 4.32 4.27 1zmxH1 THR 96 HG23 0.03 0.04 -0.15 -0.04 1.22 1.09 1zmxH1 ASN 97 H 0.02 0.08 0.15 -0.55 8.53 8.23 1zmxH1 ASN 97 HA 0.02 0.22 0.74 -0.75 4.76 4.98 1zmxH1 ASN 97 HB2 0.02 -0.03 0.11 -0.04 2.88 2.93 1zmxH1 ASN 97 HB3 0.02 0.00 0.06 -0.04 2.79 2.83 1zmxH1 ASN 97 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1zmxH1 ASN 97 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1zmxH1 LYS 98 H 0.03 -0.05 -0.05 -0.55 8.42 7.79 1zmxH1 LYS 98 HA 0.03 0.07 0.36 -0.75 4.32 4.03 1zmxH1 LYS 98 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 1zmxH1 LYS 98 HB3 0.04 0.17 -0.10 -0.04 1.79 1.86 1zmxH1 LYS 98 HG2 0.03 -0.16 0.03 -0.04 1.46 1.32 1zmxH1 LYS 98 HG3 0.03 0.02 -0.24 -0.04 1.46 1.23 1zmxH1 LYS 98 HD2 0.04 -0.04 -0.56 -0.04 1.69 1.09 1zmxH1 LYS 98 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.55 1zmxH1 LYS 98 HE2 0.03 0.07 -0.04 -0.04 2.99 3.01 1zmxH1 LYS 98 HE3 0.02 -0.13 -0.03 -0.04 2.99 2.82 1zmxH1 LYS 99 H 0.03 0.21 0.24 -0.55 8.42 8.35 1zmxH1 LYS 99 HA 0.05 0.22 0.78 -0.75 4.32 4.61 1zmxH1 LYS 99 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 1zmxH1 LYS 99 HB3 0.02 -0.05 0.19 -0.04 1.79 1.91 1zmxH1 LYS 99 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1zmxH1 LYS 99 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1zmxH1 LYS 99 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 1zmxH1 LYS 99 HD3 0.03 0.15 -0.05 -0.04 1.68 1.76 1zmxH1 LYS 99 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1zmxH1 LYS 99 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 1zmxH1 LEU 100 H 0.06 0.16 0.04 -0.55 8.37 8.08 1zmxH1 LEU 100 HA 0.14 0.28 0.76 -0.75 4.35 4.78 1zmxH1 LEU 100 HB2 0.06 0.01 -0.14 -0.04 1.64 1.53 1zmxH1 LEU 100 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 1zmxH1 LEU 100 HG 0.11 0.06 -0.21 -0.04 1.64 1.56 1zmxH1 LEU 100 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1zmxH1 LEU 100 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 1zmxH1 LYS 101 H 0.10 0.75 0.28 -0.55 8.42 9.00 1zmxH1 LYS 101 HA 0.03 0.25 1.04 -0.75 4.32 4.89 1zmxH1 LYS 101 HB2 0.04 0.01 -0.15 -0.04 1.87 1.73 1zmxH1 LYS 101 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1zmxH1 LYS 101 HG2 0.01 -0.02 -0.13 -0.04 1.46 1.27 1zmxH1 LYS 101 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 1zmxH1 LYS 101 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 1zmxH1 LYS 101 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.45 1zmxH1 LYS 101 HE2 -0.00 -0.09 -0.08 -0.04 2.99 2.78 1zmxH1 LYS 101 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.79 1zmxH1 ILE 102 H -0.01 0.77 0.35 -0.55 8.25 8.82 1zmxH1 ILE 102 HA -0.02 0.30 1.10 -0.75 4.18 4.81 1zmxH1 ILE 102 HB -0.13 -0.03 0.07 -0.04 1.89 1.76 1zmxH1 ILE 102 HG12 -0.12 -0.01 -0.08 -0.04 1.49 1.25 1zmxH1 ILE 102 HG13 -0.04 -0.04 -0.51 -0.04 1.21 0.58 1zmxH1 ILE 102 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.45 1zmxH1 ILE 102 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.27 1zmxH1 MET 103 H 0.00 0.71 0.39 -0.55 8.47 9.03 1zmxH1 MET 103 HA -0.03 0.30 1.07 -0.75 4.52 5.10 1zmxH1 MET 103 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 1zmxH1 MET 103 HB3 -0.03 0.16 -0.07 -0.04 2.03 2.05 1zmxH1 MET 103 HG2 -0.10 0.02 0.00 -0.04 2.63 2.52 1zmxH1 MET 103 HG3 -0.04 -0.00 -0.20 -0.04 2.56 2.27 1zmxH1 MET 103 HE3 -0.57 0.02 -0.00 -0.04 2.10 1.51 1zmxH1 GLU 104 H -0.01 0.59 0.29 -0.55 8.60 8.92 1zmxH1 GLU 104 HA 0.07 0.04 0.92 -0.75 4.29 4.56 1zmxH1 GLU 104 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 1zmxH1 GLU 104 HB3 0.00 -0.13 0.29 -0.04 1.99 2.12 1zmxH1 GLU 104 HG2 0.06 0.01 -0.20 -0.04 2.34 2.17 1zmxH1 GLU 104 HG3 0.09 0.05 0.00 -0.04 2.34 2.45 1zmxH1 ARG 105 H 0.13 0.73 0.36 -0.55 8.46 9.12 1zmxH1 ARG 105 HA 0.23 -0.01 0.37 -0.75 4.34 4.17 1zmxH1 ARG 105 HB2 0.13 0.21 -0.01 -0.04 1.90 2.19 1zmxH1 ARG 105 HB3 0.19 -0.14 0.18 -0.04 1.80 1.98 1zmxH1 ARG 105 HG2 0.23 0.07 0.09 -0.04 1.67 2.02 1zmxH1 ARG 105 HG3 0.19 -0.05 -0.09 -0.04 1.67 1.68 1zmxH1 ARG 105 HD2 0.26 -0.01 -0.02 -0.04 3.22 3.42 1zmxH1 ARG 105 HD3 0.40 -0.08 0.06 -0.04 3.22 3.56 1zmxH1 SER 106 H 0.16 0.13 0.19 -0.55 8.46 8.40 1zmxH1 SER 106 HA 0.02 0.29 0.63 -0.75 4.49 4.68 1zmxH1 SER 106 HB2 0.38 0.10 0.05 -0.04 3.95 4.45 1zmxH1 SER 106 HB3 0.31 0.20 -0.47 -0.04 3.93 3.94 1zmxH1 ILE 107 H 0.33 0.33 0.08 -0.55 8.25 8.44 1zmxH1 ILE 107 HA -0.11 0.07 0.50 -0.75 4.18 3.89 1zmxH1 ILE 107 HB -0.05 0.07 0.07 -0.04 1.89 1.94 1zmxH1 ILE 107 HG12 -0.31 0.02 -0.09 -0.04 1.49 1.07 1zmxH1 ILE 107 HG13 -0.03 -0.09 0.11 -0.04 1.21 1.17 1zmxH1 ILE 107 HG23 -1.00 0.04 -0.06 -0.04 0.93 -0.14 1zmxH1 ILE 107 HD13 0.01 0.05 -0.01 -0.04 0.88 0.88 1zmxH1 PHE 108 H -0.38 0.12 -0.31 -0.55 8.34 7.22 1zmxH1 PHE 108 HA -0.77 0.14 0.37 -0.75 4.62 3.61 1zmxH1 PHE 108 HB2 -0.00 -0.05 -0.02 -0.04 3.15 3.04 1zmxH1 PHE 108 HB3 -0.47 0.08 -0.05 -0.04 3.06 2.59 1zmxH1 PHE 108 HD2 -0.08 -0.04 -0.06 -0.04 7.28 7.06 1zmxH1 PHE 108 HE2 -0.06 0.08 -0.09 -0.04 7.38 7.27 1zmxH1 PHE 108 HZ -0.12 0.15 -0.04 -0.04 7.32 7.27 1zmxH1 SER 109 H 0.05 0.11 -0.13 -0.55 8.46 7.95 1zmxH1 SER 109 HA -0.45 0.10 0.39 -0.75 4.49 3.77 1zmxH1 SER 109 HB2 0.39 0.02 -0.03 -0.04 3.95 4.28 1zmxH1 SER 109 HB3 0.39 0.04 0.08 -0.04 3.93 4.40 1zmxH1 ALA 110 H -0.05 0.42 -0.33 -0.55 8.40 7.89 1zmxH1 ALA 110 HA 0.14 -0.04 0.42 -0.75 4.34 4.10 1zmxH1 ALA 110 HB3 -0.09 0.07 0.06 -0.04 1.41 1.41 1zmxH1 ARG 111 H -0.45 0.49 -0.15 -0.55 8.46 7.80 1zmxH1 ARG 111 HA -0.33 0.00 0.37 -0.75 4.34 3.63 1zmxH1 ARG 111 HB2 -1.66 0.02 0.08 -0.04 1.90 0.30 1zmxH1 ARG 111 HB3 -1.10 0.06 0.19 -0.04 1.80 0.91 1zmxH1 ARG 111 HG2 -0.47 0.01 -0.35 -0.04 1.67 0.83 1zmxH1 ARG 111 HG3 -0.77 -0.05 -0.05 -0.04 1.67 0.76 1zmxH1 ARG 111 HD2 -0.95 0.01 -0.04 -0.04 3.22 2.20 1zmxH1 ARG 111 HD3 -0.87 0.02 -0.06 -0.04 3.22 2.27 1zmxH1 TYR 112 H -0.60 0.76 0.08 -0.55 8.29 7.97 1zmxH1 TYR 112 HA -0.23 0.08 0.23 -0.75 4.56 3.89 1zmxH1 TYR 112 HB2 -0.97 -0.00 -0.02 -0.04 3.06 2.03 1zmxH1 TYR 112 HB3 -0.48 0.02 0.00 -0.04 2.98 2.48 1zmxH1 TYR 112 HD2 -1.05 -0.03 -0.12 -0.04 7.15 5.91 1zmxH1 TYR 112 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 1zmxH1 CYS 113 H -0.17 0.31 -0.29 -0.55 8.50 7.81 1zmxH1 CYS 113 HA -0.15 0.23 0.97 -0.75 4.58 4.88 1zmxH1 CYS 113 HB2 -0.35 0.07 0.15 -0.04 2.97 2.79 1zmxH1 CYS 113 HB3 -0.38 -0.04 -0.00 -0.04 2.97 2.51 1zmxH1 PHE 114 H 0.12 0.46 0.15 -0.55 8.34 8.51 1zmxH1 PHE 114 HA 0.06 0.03 0.36 -0.75 4.62 4.31 1zmxH1 PHE 114 HB2 0.00 0.10 0.25 -0.04 3.15 3.46 1zmxH1 PHE 114 HB3 0.08 -0.01 0.03 -0.04 3.06 3.12 1zmxH1 PHE 114 HD2 0.11 0.09 -0.10 -0.04 7.28 7.34 1zmxH1 PHE 114 HE2 0.23 -0.02 -0.05 -0.04 7.38 7.50 1zmxH1 PHE 114 HZ 0.22 -0.03 -0.04 -0.04 7.32 7.44 1zmxH1 VAL 115 H 0.13 0.85 0.16 -0.55 8.24 8.83 1zmxH1 VAL 115 HA 0.16 -0.04 0.33 -0.75 4.13 3.83 1zmxH1 VAL 115 HB 0.11 0.23 0.23 -0.04 2.12 2.64 1zmxH1 VAL 115 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.06 1zmxH1 VAL 115 HG23 0.15 0.01 -0.02 -0.04 0.95 1.04 1zmxH1 GLU 116 H 0.07 0.33 -0.38 -0.55 8.60 8.08 1zmxH1 GLU 116 HA 0.07 -0.00 0.30 -0.75 4.29 3.90 1zmxH1 GLU 116 HB2 0.07 0.06 0.02 -0.04 2.09 2.20 1zmxH1 GLU 116 HB3 -0.00 0.12 -0.14 -0.04 1.99 1.93 1zmxH1 GLU 116 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 1zmxH1 GLU 116 HG3 -0.02 -0.04 -0.22 -0.04 2.34 2.02 1zmxH1 ASN 117 H 0.01 0.62 -0.24 -0.55 8.53 8.37 1zmxH1 ASN 117 HA 0.01 0.01 0.44 -0.75 4.76 4.47 1zmxH1 ASN 117 HB2 -0.07 0.10 0.09 -0.04 2.88 2.96 1zmxH1 ASN 117 HB3 0.02 0.05 0.10 -0.04 2.79 2.92 1zmxH1 ASN 117 HD21 0.13 -0.05 -0.03 -0.04 7.03 7.04 1zmxH1 ASN 117 HD22 0.14 0.02 -0.10 -0.04 7.74 7.76 1zmxH1 MET 118 H 0.12 0.65 -0.11 -0.55 8.47 8.59 1zmxH1 MET 118 HA 0.13 -0.02 0.43 -0.75 4.52 4.31 1zmxH1 MET 118 HB2 0.15 0.23 0.16 -0.04 2.15 2.65 1zmxH1 MET 118 HB3 0.12 -0.11 -0.08 -0.04 2.03 1.93 1zmxH1 MET 118 HG2 0.13 -0.07 -0.00 -0.04 2.63 2.65 1zmxH1 MET 118 HG3 0.22 -0.01 0.01 -0.04 2.56 2.74 1zmxH1 MET 118 HE3 0.26 -0.00 -0.05 -0.04 2.10 2.26 1zmxH1 ARG 119 H 0.05 0.57 -0.19 -0.55 8.46 8.34 1zmxH1 ARG 119 HA -0.01 0.14 0.60 -0.75 4.34 4.32 1zmxH1 ARG 119 HB2 -0.18 -0.05 0.07 -0.04 1.90 1.70 1zmxH1 ARG 119 HB3 -0.21 0.20 0.17 -0.04 1.80 1.92 1zmxH1 ARG 119 HG2 -0.23 0.02 -0.27 -0.04 1.67 1.15 1zmxH1 ARG 119 HG3 -0.31 -0.04 -0.03 -0.04 1.67 1.25 1zmxH1 ARG 119 HD2 -0.68 -0.05 -0.05 -0.04 3.22 2.39 1zmxH1 ARG 119 HD3 -2.20 -0.03 -0.05 -0.04 3.22 0.90 1zmxH1 ARG 120 H -0.03 0.53 -0.02 -0.55 8.46 8.39 1zmxH1 ARG 120 HA -0.04 0.01 0.38 -0.75 4.34 3.94 1zmxH1 ARG 120 HB2 0.00 0.09 0.25 -0.04 1.90 2.21 1zmxH1 ARG 120 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 1zmxH1 ARG 120 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 1zmxH1 ARG 120 HG3 -0.05 0.08 0.06 -0.04 1.67 1.72 1zmxH1 ARG 120 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1zmxH1 ARG 120 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1zmxH1 ASN 121 H 0.05 0.50 -0.14 -0.55 8.53 8.39 1zmxH1 ASN 121 HA 0.03 0.16 0.73 -0.75 4.76 4.93 1zmxH1 ASN 121 HB2 0.07 -0.03 0.15 -0.04 2.88 3.03 1zmxH1 ASN 121 HB3 0.08 -0.03 0.05 -0.04 2.79 2.84 1zmxH1 ASN 121 HD21 0.23 -0.07 -0.09 -0.04 7.03 7.06 1zmxH1 ASN 121 HD22 0.21 -0.05 -0.04 -0.04 7.74 7.82 1zmxH1 GLY 122 H 0.02 0.44 -0.65 -0.55 8.43 7.69 1zmxH1 GLY 122 HA2 0.02 0.12 0.22 -0.51 4.01 3.86 1zmxH1 GLY 122 HA3 0.02 -0.01 0.26 -0.51 4.01 3.78 1zmxH1 SER 123 H 0.06 0.23 -0.24 -0.55 8.46 7.96 1zmxH1 SER 123 HA 0.04 0.03 0.54 -0.75 4.49 4.35 1zmxH1 SER 123 HB2 0.09 -0.05 0.06 -0.04 3.95 4.00 1zmxH1 SER 123 HB3 0.06 -0.08 -0.06 -0.04 3.93 3.82 1zmxH1 LEU 124 H 0.07 0.44 -0.20 -0.55 8.37 8.14 1zmxH1 LEU 124 HA 0.06 0.08 0.77 -0.75 4.35 4.51 1zmxH1 LEU 124 HB2 0.11 0.01 -0.13 -0.04 1.64 1.59 1zmxH1 LEU 124 HB3 0.14 -0.03 -0.11 -0.04 1.64 1.59 1zmxH1 LEU 124 HG 0.11 -0.05 -0.23 -0.04 1.64 1.43 1zmxH1 LEU 124 HD13 0.17 0.03 -0.09 -0.04 0.93 1.00 1zmxH1 LEU 124 HD23 0.08 0.02 -0.25 -0.04 0.89 0.69 1zmxH1 GLU 125 H 0.04 0.17 0.08 -0.55 8.60 8.33 1zmxH1 GLU 125 HA 0.03 0.20 0.57 -0.75 4.29 4.33 1zmxH1 GLU 125 HB2 0.01 0.16 0.16 -0.04 2.09 2.38 1zmxH1 GLU 125 HB3 0.02 -0.19 0.03 -0.04 1.99 1.81 1zmxH1 GLU 125 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 1zmxH1 GLU 125 HG3 0.02 -0.01 0.16 -0.04 2.34 2.46 1zmxH1 GLN 126 H 0.03 0.21 0.16 -0.55 8.47 8.32 1zmxH1 GLN 126 HA 0.10 0.12 0.31 -0.75 4.36 4.14 1zmxH1 GLN 126 HB2 0.03 0.07 0.16 -0.04 2.15 2.38 1zmxH1 GLN 126 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1zmxH1 GLN 126 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 1zmxH1 GLN 126 HG3 0.08 -0.02 -0.08 -0.04 2.39 2.34 1zmxH1 GLN 126 HE21 0.11 0.04 -0.02 -0.04 6.97 7.06 1zmxH1 GLN 126 HE22 0.18 -0.02 -0.01 -0.04 7.69 7.79 1zmxH1 GLY 127 H 0.04 0.12 -0.09 -0.55 8.43 7.95 1zmxH1 GLY 127 HA2 0.04 0.09 0.34 -0.51 4.01 3.97 1zmxH1 GLY 127 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 1zmxH1 MET 128 H 0.05 0.10 -0.38 -0.55 8.47 7.69 1zmxH1 MET 128 HA 0.02 0.08 0.49 -0.75 4.52 4.36 1zmxH1 MET 128 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 1zmxH1 MET 128 HB3 0.05 -0.01 -0.03 -0.04 2.03 2.00 1zmxH1 MET 128 HG2 -0.01 0.01 0.04 -0.04 2.63 2.63 1zmxH1 MET 128 HG3 0.00 -0.05 -0.01 -0.04 2.56 2.46 1zmxH1 MET 128 HE3 -0.05 0.02 0.07 -0.04 2.10 2.09 1zmxH1 TYR 129 H 0.18 0.64 -0.11 -0.55 8.29 8.45 1zmxH1 TYR 129 HA 0.05 -0.00 0.39 -0.75 4.56 4.24 1zmxH1 TYR 129 HB2 0.04 0.02 -0.02 -0.04 3.06 3.06 1zmxH1 TYR 129 HB3 0.03 0.10 0.08 -0.04 2.98 3.15 1zmxH1 TYR 129 HD2 0.05 0.01 -0.10 -0.04 7.15 7.07 1zmxH1 TYR 129 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 1zmxH1 ASN 130 H 0.13 0.76 -0.09 -0.55 8.53 8.78 1zmxH1 ASN 130 HA -0.15 -0.00 0.32 -0.75 4.76 4.17 1zmxH1 ASN 130 HB2 0.04 0.05 0.11 -0.04 2.88 3.04 1zmxH1 ASN 130 HB3 0.00 -0.02 -0.02 -0.04 2.79 2.71 1zmxH1 ASN 130 HD21 0.09 -0.04 -0.07 -0.04 7.03 6.97 1zmxH1 ASN 130 HD22 0.06 -0.07 -0.20 -0.04 7.74 7.49 1zmxH1 THR 131 H -0.00 0.46 -0.27 -0.55 8.28 7.92 1zmxH1 THR 131 HA -0.01 0.02 0.51 -0.75 4.39 4.15 1zmxH1 THR 131 HB 0.03 0.13 0.19 -0.04 4.32 4.62 1zmxH1 THR 131 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.20 1zmxH1 LEU 132 H -0.03 0.55 -0.03 -0.55 8.37 8.31 1zmxH1 LEU 132 HA -0.09 -0.00 0.43 -0.75 4.35 3.94 1zmxH1 LEU 132 HB2 -0.07 0.14 0.18 -0.04 1.64 1.85 1zmxH1 LEU 132 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.44 1zmxH1 LEU 132 HG -0.03 0.13 0.07 -0.04 1.64 1.78 1zmxH1 LEU 132 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 1zmxH1 LEU 132 HD23 -0.16 0.01 -0.02 -0.04 0.89 0.68 1zmxH1 GLU 133 H -0.23 0.61 -0.20 -0.55 8.60 8.25 1zmxH1 GLU 133 HA 0.15 -0.02 0.31 -0.75 4.29 3.97 1zmxH1 GLU 133 HB2 -0.33 0.09 0.08 -0.04 2.09 1.88 1zmxH1 GLU 133 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.79 1zmxH1 GLU 133 HG2 -0.72 0.01 -0.05 -0.04 2.34 1.53 1zmxH1 GLU 133 HG3 -0.55 -0.01 -0.07 -0.04 2.34 1.66 1zmxH1 GLU 134 H -0.06 0.59 -0.11 -0.55 8.60 8.47 1zmxH1 GLU 134 HA -0.03 -0.00 0.39 -0.75 4.29 3.90 1zmxH1 GLU 134 HB2 -0.10 0.12 0.21 -0.04 2.09 2.28 1zmxH1 GLU 134 HB3 -0.19 -0.04 0.00 -0.04 1.99 1.72 1zmxH1 GLU 134 HG2 -0.06 0.15 0.04 -0.04 2.34 2.44 1zmxH1 GLU 134 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 1zmxH1 TRP 135 H 0.10 0.51 -0.23 -0.55 7.97 7.80 1zmxH1 TRP 135 HA -0.02 0.01 0.49 -0.75 4.62 4.35 1zmxH1 TRP 135 HB2 -0.29 0.21 0.22 -0.04 3.23 3.33 1zmxH1 TRP 135 HB3 -0.26 -0.05 -0.01 -0.04 3.23 2.87 1zmxH1 TRP 135 HD1 -0.14 0.10 -0.08 -0.04 7.22 7.06 1zmxH1 TRP 135 HE1 -0.10 -0.03 -0.04 -0.04 10.20 9.99 1zmxH1 TRP 135 HE3 0.04 -0.03 -0.02 -0.04 7.59 7.54 1zmxH1 TRP 135 HZ2 -0.10 -0.01 -0.03 -0.04 7.44 7.26 1zmxH1 TRP 135 HZ3 0.07 0.02 -0.05 -0.04 7.13 7.13 1zmxH1 TRP 135 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.04 1zmxH1 TYR 136 H -0.04 0.57 0.01 -0.55 8.29 8.28 1zmxH1 TYR 136 HA 0.05 -0.03 0.33 -0.75 4.56 4.16 1zmxH1 TYR 136 HB2 -0.02 0.13 0.16 -0.04 3.06 3.29 1zmxH1 TYR 136 HB3 -0.04 -0.03 -0.00 -0.04 2.98 2.86 1zmxH1 TYR 136 HD2 -0.09 -0.01 -0.07 -0.04 7.15 6.93 1zmxH1 TYR 136 HE2 -0.13 -0.04 -0.05 -0.04 6.85 6.59 1zmxH1 LYS 137 H 0.14 0.53 -0.31 -0.55 8.42 8.23 1zmxH1 LYS 137 HA 0.09 0.01 0.38 -0.75 4.32 4.04 1zmxH1 LYS 137 HB2 0.05 0.14 0.14 -0.04 1.87 2.16 1zmxH1 LYS 137 HB3 0.05 -0.04 0.02 -0.04 1.79 1.78 1zmxH1 LYS 137 HG2 0.07 -0.05 -0.00 -0.04 1.46 1.43 1zmxH1 LYS 137 HG3 0.07 0.20 0.01 -0.04 1.46 1.70 1zmxH1 LYS 137 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1zmxH1 LYS 137 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1zmxH1 LYS 137 HE2 0.01 0.03 -0.16 -0.04 2.99 2.84 1zmxH1 LYS 137 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zmxH1 PHE 138 H 0.17 0.49 -0.06 -0.55 8.34 8.39 1zmxH1 PHE 138 HA -0.03 0.03 0.52 -0.75 4.62 4.38 1zmxH1 PHE 138 HB2 -0.20 -0.01 0.13 -0.04 3.15 3.03 1zmxH1 PHE 138 HB3 -0.15 0.06 0.18 -0.04 3.06 3.11 1zmxH1 PHE 138 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.13 1zmxH1 PHE 138 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1zmxH1 PHE 138 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1zmxH1 ILE 139 H 0.21 0.76 -0.11 -0.55 8.25 8.57 1zmxH1 ILE 139 HA 0.05 -0.02 0.38 -0.75 4.18 3.83 1zmxH1 ILE 139 HB 0.16 0.10 0.13 -0.04 1.89 2.24 1zmxH1 ILE 139 HG12 0.19 -0.03 -0.03 -0.04 1.49 1.57 1zmxH1 ILE 139 HG13 0.49 0.00 -0.04 -0.04 1.21 1.62 1zmxH1 ILE 139 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1zmxH1 ILE 139 HD13 0.08 -0.04 -0.24 -0.04 0.88 0.63 1zmxH1 GLU 140 H 0.04 0.50 -0.13 -0.55 8.60 8.46 1zmxH1 GLU 140 HA -0.00 0.13 0.47 -0.75 4.29 4.13 1zmxH1 GLU 140 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 1zmxH1 GLU 140 HB3 0.05 -0.07 0.09 -0.04 1.99 2.01 1zmxH1 GLU 140 HG2 0.05 0.16 0.17 -0.04 2.34 2.67 1zmxH1 GLU 140 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.30 1zmxH1 GLU 141 H -0.12 0.29 -0.36 -0.55 8.60 7.87 1zmxH1 GLU 141 HA -0.06 0.07 0.60 -0.75 4.29 4.15 1zmxH1 GLU 141 HB2 -0.25 0.10 0.11 -0.04 2.09 2.01 1zmxH1 GLU 141 HB3 -0.11 -0.06 0.10 -0.04 1.99 1.88 1zmxH1 GLU 141 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1zmxH1 GLU 141 HG3 -0.03 0.22 0.09 -0.04 2.34 2.58 1zmxH1 SER 142 H -0.20 0.26 -0.33 -0.55 8.46 7.64 1zmxH1 SER 142 HA -0.13 0.20 0.92 -0.75 4.49 4.74 1zmxH1 SER 142 HB2 -0.23 -0.08 0.03 -0.04 3.95 3.64 1zmxH1 SER 142 HB3 -0.78 -0.01 -0.13 -0.04 3.93 2.97 1zmxH1 ILE 143 H -0.04 0.69 0.24 -0.55 8.25 8.59 1zmxH1 ILE 143 HA 0.15 0.07 1.05 -0.75 4.18 4.70 1zmxH1 ILE 143 HB 0.05 0.04 0.11 -0.04 1.89 2.04 1zmxH1 ILE 143 HG12 0.22 0.01 -0.03 -0.04 1.49 1.64 1zmxH1 ILE 143 HG13 0.10 0.04 -0.37 -0.04 1.21 0.94 1zmxH1 ILE 143 HG23 0.12 -0.01 -0.22 -0.04 0.93 0.78 1zmxH1 ILE 143 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 1zmxH1 HIS 144 H 0.14 0.62 0.14 -0.55 8.41 8.76 1zmxH1 HIS 144 HA -0.01 0.09 0.64 -0.75 4.63 4.60 1zmxH1 HIS 144 HB2 -0.02 -0.09 -0.16 -0.04 3.26 2.95 1zmxH1 HIS 144 HB3 -0.05 0.17 -0.15 -0.04 3.20 3.13 1zmxH1 HIS 144 HD2 -0.04 0.19 -0.09 -0.04 6.97 6.98 1zmxH1 HIS 144 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 1zmxH1 VAL 145 H -0.24 0.22 0.09 -0.55 8.24 7.75 1zmxH1 VAL 145 HA -0.33 0.25 0.91 -0.75 4.13 4.20 1zmxH1 VAL 145 HB -0.17 -0.01 0.12 -0.04 2.12 2.02 1zmxH1 VAL 145 HG13 -0.91 -0.03 -0.15 -0.04 0.97 -0.15 1zmxH1 VAL 145 HG23 -0.31 0.02 -0.20 -0.04 0.95 0.41 1zmxH1 GLN 146 H -0.30 0.34 0.03 -0.55 8.47 7.99 1zmxH1 GLN 146 HA -0.19 -0.00 0.45 -0.75 4.36 3.86 1zmxH1 GLN 146 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 1zmxH1 GLN 146 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1zmxH1 GLN 146 HG2 0.03 0.28 -0.14 -0.04 2.40 2.53 1zmxH1 GLN 146 HG3 -0.05 -0.15 -0.22 -0.04 2.39 1.93 1zmxH1 GLN 146 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 1zmxH1 GLN 146 HE22 -0.07 -0.12 -0.09 -0.04 7.69 7.37 1zmxH1 ALA 147 H -0.06 0.21 0.13 -0.55 8.40 8.14 1zmxH1 ALA 147 HA -0.04 0.09 0.63 -0.75 4.34 4.27 1zmxH1 ALA 147 HB3 0.06 0.01 -0.08 -0.04 1.41 1.35 1zmxH1 ASP 148 H -0.27 0.61 0.33 -0.55 8.40 8.52 1zmxH1 ASP 148 HA -0.18 0.20 0.96 -0.75 4.63 4.86 1zmxH1 ASP 148 HB2 -1.49 0.05 0.11 -0.04 2.71 1.35 1zmxH1 ASP 148 HB3 -0.68 -0.01 0.13 -0.04 2.70 2.10 1zmxH1 LEU 149 H -0.16 0.27 0.24 -0.55 8.37 8.17 1zmxH1 LEU 149 HA -0.04 0.29 0.69 -0.75 4.35 4.54 1zmxH1 LEU 149 HB2 0.10 0.09 -0.20 -0.04 1.64 1.59 1zmxH1 LEU 149 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 1zmxH1 LEU 149 HG 0.05 0.03 -0.31 -0.04 1.64 1.36 1zmxH1 LEU 149 HD13 0.06 0.04 -0.02 -0.04 0.93 0.97 1zmxH1 LEU 149 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.87 1zmxH1 ILE 150 H -0.05 0.71 0.27 -0.55 8.25 8.63 1zmxH1 ILE 150 HA -0.01 0.19 1.07 -0.75 4.18 4.68 1zmxH1 ILE 150 HB -0.17 0.03 0.10 -0.04 1.89 1.81 1zmxH1 ILE 150 HG12 -0.00 -0.06 -0.07 -0.04 1.49 1.32 1zmxH1 ILE 150 HG13 -0.06 -0.03 -0.32 -0.04 1.21 0.76 1zmxH1 ILE 150 HG23 -0.22 -0.03 -0.22 -0.04 0.93 0.42 1zmxH1 ILE 150 HD13 -0.24 0.02 -0.14 -0.04 0.88 0.48 1zmxH1 ILE 151 H 0.02 0.65 0.29 -0.55 8.25 8.66 1zmxH1 ILE 151 HA 0.01 0.32 1.03 -0.75 4.18 4.78 1zmxH1 ILE 151 HB 0.02 -0.06 0.13 -0.04 1.89 1.94 1zmxH1 ILE 151 HG12 0.06 0.07 -0.02 -0.04 1.49 1.56 1zmxH1 ILE 151 HG13 0.06 -0.03 -0.26 -0.04 1.21 0.95 1zmxH1 ILE 151 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 1zmxH1 ILE 151 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.92 1zmxH1 TYR 152 H 0.06 0.58 0.14 -0.55 8.29 8.52 1zmxH1 TYR 152 HA -0.08 0.17 0.77 -0.75 4.56 4.67 1zmxH1 TYR 152 HB2 -0.18 0.03 -0.09 -0.04 3.06 2.78 1zmxH1 TYR 152 HB3 -0.11 -0.02 0.06 -0.04 2.98 2.87 1zmxH1 TYR 152 HD2 -0.09 0.12 -0.20 -0.04 7.15 6.94 1zmxH1 TYR 152 HE2 -0.09 -0.04 -0.16 -0.04 6.85 6.51 1zmxH1 LEU 153 H 0.12 0.73 0.29 -0.55 8.37 8.96 1zmxH1 LEU 153 HA -0.17 0.13 0.72 -0.75 4.35 4.27 1zmxH1 LEU 153 HB2 -0.01 -0.11 0.19 -0.04 1.64 1.67 1zmxH1 LEU 153 HB3 -0.09 0.11 0.04 -0.04 1.64 1.66 1zmxH1 LEU 153 HG -0.13 0.02 -0.07 -0.04 1.64 1.42 1zmxH1 LEU 153 HD13 -0.12 -0.04 -0.28 -0.04 0.93 0.44 1zmxH1 LEU 153 HD23 -0.48 -0.01 -0.20 -0.04 0.89 0.16 1zmxH1 ARG 154 H -0.47 0.53 0.15 -0.55 8.46 8.12 1zmxH1 ARG 154 HA -0.60 -0.04 0.49 -0.75 4.34 3.43 1zmxH1 ARG 154 HB2 -1.01 0.02 0.05 -0.04 1.90 0.92 1zmxH1 ARG 154 HB3 -0.35 0.04 0.06 -0.04 1.80 1.52 1zmxH1 ARG 154 HG2 -0.14 -0.01 -0.11 -0.04 1.67 1.38 1zmxH1 ARG 154 HG3 -0.50 -0.03 -0.01 -0.04 1.67 1.08 1zmxH1 ARG 154 HD2 -0.13 0.01 -0.07 -0.04 3.22 2.99 1zmxH1 ARG 154 HD3 -0.20 0.02 -0.09 -0.04 3.22 2.91 1zmxH1 THR 155 H -0.01 0.24 0.24 -0.55 8.28 8.21 1zmxH1 THR 155 HA -0.06 0.11 0.67 -0.75 4.39 4.36 1zmxH1 THR 155 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 1zmxH1 THR 155 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 1zmxH1 SER 156 H -0.06 0.14 0.15 -0.55 8.46 8.14 1zmxH1 SER 156 HA -0.33 0.25 0.82 -0.75 4.49 4.47 1zmxH1 SER 156 HB2 -0.11 0.03 0.14 -0.04 3.95 3.96 1zmxH1 SER 156 HB3 -0.08 0.11 0.13 -0.04 3.93 4.05 1zmxH1 PRO 157 HA -0.06 0.10 0.34 -0.51 4.44 4.31 1zmxH1 PRO 157 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 1zmxH1 PRO 157 HB3 -0.06 0.05 -0.14 -0.04 2.02 1.83 1zmxH1 PRO 157 HG2 -0.15 0.07 0.12 -0.04 2.03 2.02 1zmxH1 PRO 157 HG3 -0.24 0.11 0.13 -0.04 2.03 1.99 1zmxH1 PRO 157 HD2 -0.28 0.09 0.24 -0.04 3.68 3.69 1zmxH1 PRO 157 HD3 -1.01 0.26 0.29 -0.04 3.65 3.15 1zmxH1 GLU 158 H -0.06 0.10 -0.33 -0.55 8.60 7.77 1zmxH1 GLU 158 HA 0.04 0.10 0.37 -0.75 4.29 4.05 1zmxH1 GLU 158 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1zmxH1 GLU 158 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 1zmxH1 GLU 158 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 1zmxH1 GLU 158 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.24 1zmxH1 VAL 159 H -0.01 0.10 -0.12 -0.55 8.24 7.67 1zmxH1 VAL 159 HA 0.03 0.08 0.44 -0.75 4.13 3.92 1zmxH1 VAL 159 HB -0.01 0.05 0.13 -0.04 2.12 2.25 1zmxH1 VAL 159 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 1zmxH1 VAL 159 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 1zmxH1 ALA 160 H 0.02 0.33 -0.29 -0.55 8.40 7.91 1zmxH1 ALA 160 HA 0.04 0.24 0.44 -0.75 4.34 4.32 1zmxH1 ALA 160 HB3 0.05 0.06 -0.01 -0.04 1.41 1.48 1zmxH1 TYR 161 H 0.18 0.65 0.00 -0.55 8.29 8.58 1zmxH1 TYR 161 HA 0.03 0.01 0.34 -0.75 4.56 4.19 1zmxH1 TYR 161 HB2 0.01 0.08 0.18 -0.04 3.06 3.29 1zmxH1 TYR 161 HB3 0.01 0.14 0.15 -0.04 2.98 3.24 1zmxH1 TYR 161 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1zmxH1 TYR 161 HE2 0.02 0.13 -0.05 -0.04 6.85 6.92 1zmxH1 GLU 162 H 0.11 0.48 -0.30 -0.55 8.60 8.34 1zmxH1 GLU 162 HA -0.05 -0.00 0.40 -0.75 4.29 3.88 1zmxH1 GLU 162 HB2 0.05 0.12 0.21 -0.04 2.09 2.43 1zmxH1 GLU 162 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1zmxH1 GLU 162 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1zmxH1 GLU 162 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1zmxH1 ARG 163 H 0.02 0.56 -0.04 -0.55 8.46 8.46 1zmxH1 ARG 163 HA 0.00 -0.02 0.36 -0.75 4.34 3.92 1zmxH1 ARG 163 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 1zmxH1 ARG 163 HB3 0.03 0.15 0.21 -0.04 1.80 2.15 1zmxH1 ARG 163 HG2 0.03 -0.14 -0.09 -0.04 1.67 1.43 1zmxH1 ARG 163 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1zmxH1 ARG 163 HD2 0.03 -0.18 -0.10 -0.04 3.22 2.93 1zmxH1 ARG 163 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1zmxH1 ILE 164 H -0.00 0.47 -0.26 -0.55 8.25 7.91 1zmxH1 ILE 164 HA 0.00 -0.06 0.42 -0.75 4.18 3.79 1zmxH1 ILE 164 HB -0.04 0.19 0.05 -0.04 1.89 2.05 1zmxH1 ILE 164 HG12 0.06 -0.15 -0.06 -0.04 1.49 1.30 1zmxH1 ILE 164 HG13 0.05 0.07 -0.04 -0.04 1.21 1.25 1zmxH1 ILE 164 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1zmxH1 ILE 164 HD13 0.13 -0.01 -0.25 -0.04 0.88 0.70 1zmxH1 ARG 165 H -0.11 0.39 -0.20 -0.55 8.46 7.98 1zmxH1 ARG 165 HA -0.10 0.04 0.27 -0.75 4.34 3.79 1zmxH1 ARG 165 HB2 -0.21 0.07 0.15 -0.04 1.90 1.87 1zmxH1 ARG 165 HB3 -0.09 0.04 0.05 -0.04 1.80 1.76 1zmxH1 ARG 165 HG2 -0.08 -0.04 -0.04 -0.04 1.67 1.46 1zmxH1 ARG 165 HG3 -0.11 0.01 0.05 -0.04 1.67 1.58 1zmxH1 ARG 165 HD2 -0.19 -0.04 -0.02 -0.04 3.22 2.92 1zmxH1 ARG 165 HD3 -0.13 -0.05 -0.01 -0.04 3.22 2.99 1zmxH1 GLN 166 H -0.04 0.32 -0.22 -0.55 8.47 7.98 1zmxH1 GLN 166 HA -0.02 0.05 0.42 -0.75 4.36 4.05 1zmxH1 GLN 166 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.10 1zmxH1 GLN 166 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 1zmxH1 GLN 166 HG2 -0.02 0.26 0.09 -0.04 2.40 2.69 1zmxH1 GLN 166 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 1zmxH1 GLN 166 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 1zmxH1 GLN 166 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.56 1zmxH1 ARG 167 H -0.02 0.36 -0.61 -0.55 8.46 7.64 1zmxH1 ARG 167 HA -0.00 0.14 0.47 -0.75 4.34 4.19 1zmxH1 ARG 167 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 1zmxH1 ARG 167 HB3 0.00 0.11 0.12 -0.04 1.80 2.00 1zmxH1 ARG 167 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 1zmxH1 ARG 167 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 1zmxH1 ARG 167 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 1zmxH1 ARG 167 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1zmxH1 CYS 174 HA -0.06 0.01 0.10 -0.75 4.58 3.88 1zmxH1 CYS 174 HB2 -0.04 -0.02 0.10 -0.04 2.97 2.97 1zmxH1 CYS 174 HB3 -0.05 0.04 0.12 -0.04 2.97 3.04 1zmxH1 VAL 175 H -0.05 0.18 0.07 -0.55 8.24 7.88 1zmxH1 VAL 175 HA -0.05 0.05 0.57 -0.75 4.13 3.95 1zmxH1 VAL 175 HB 0.22 -0.04 -0.02 -0.04 2.12 2.24 1zmxH1 VAL 175 HG13 -0.19 -0.01 0.07 -0.04 0.97 0.80 1zmxH1 VAL 175 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 1zmxH1 PRO 176 HA 0.17 0.14 0.45 -0.51 4.44 4.69 1zmxH1 PRO 176 HB2 0.07 -0.25 0.05 -0.04 2.28 2.11 1zmxH1 PRO 176 HB3 0.05 0.14 0.18 -0.04 2.02 2.34 1zmxH1 PRO 176 HG2 0.08 -0.11 0.12 -0.04 2.03 2.09 1zmxH1 PRO 176 HG3 0.01 0.13 0.12 -0.04 2.03 2.26 1zmxH1 PRO 176 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 1zmxH1 PRO 176 HD3 -0.00 0.26 0.24 -0.04 3.65 4.11 1zmxH1 LEU 177 H -0.20 0.21 0.19 -0.55 8.37 8.03 1zmxH1 LEU 177 HA -0.32 0.14 0.50 -0.75 4.35 3.92 1zmxH1 LEU 177 HB2 -1.66 0.11 0.12 -0.04 1.64 0.17 1zmxH1 LEU 177 HB3 -0.43 -0.00 0.13 -0.04 1.64 1.30 1zmxH1 LEU 177 HG -0.22 -0.06 -0.17 -0.04 1.64 1.15 1zmxH1 LEU 177 HD13 -0.33 0.00 -0.10 -0.04 0.93 0.47 1zmxH1 LEU 177 HD23 -0.21 0.02 -0.04 -0.04 0.89 0.62 1zmxH1 LYS 178 H -0.04 0.12 -0.11 -0.55 8.42 7.84 1zmxH1 LYS 178 HA -0.01 0.09 0.42 -0.75 4.32 4.07 1zmxH1 LYS 178 HB2 0.00 0.04 0.10 -0.04 1.87 1.97 1zmxH1 LYS 178 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 1zmxH1 LYS 178 HG2 0.07 0.04 -0.15 -0.04 1.46 1.38 1zmxH1 LYS 178 HG3 0.04 -0.03 0.01 -0.04 1.46 1.43 1zmxH1 LYS 178 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1zmxH1 LYS 178 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 1zmxH1 LYS 178 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1zmxH1 LYS 178 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1zmxH1 TYR 179 H 0.19 0.16 -0.31 -0.55 8.29 7.77 1zmxH1 TYR 179 HA 0.06 0.07 0.45 -0.75 4.56 4.38 1zmxH1 TYR 179 HB2 0.08 0.00 0.09 -0.04 3.06 3.19 1zmxH1 TYR 179 HB3 0.09 0.19 0.04 -0.04 2.98 3.26 1zmxH1 TYR 179 HD2 0.13 0.02 -0.04 -0.04 7.15 7.22 1zmxH1 TYR 179 HE2 0.25 0.01 -0.05 -0.04 6.85 7.02 1zmxH1 LEU 180 H 0.14 0.40 -0.20 -0.55 8.37 8.16 1zmxH1 LEU 180 HA -0.00 -0.02 0.38 -0.75 4.35 3.95 1zmxH1 LEU 180 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 1zmxH1 LEU 180 HB3 0.06 -0.06 0.05 -0.04 1.64 1.64 1zmxH1 LEU 180 HG 0.23 0.01 -0.03 -0.04 1.64 1.81 1zmxH1 LEU 180 HD13 0.28 0.01 -0.07 -0.04 0.93 1.12 1zmxH1 LEU 180 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 1zmxH1 GLN 181 H 0.01 0.48 -0.30 -0.55 8.47 8.12 1zmxH1 GLN 181 HA 0.04 -0.02 0.55 -0.75 4.36 4.17 1zmxH1 GLN 181 HB2 -0.00 0.11 0.23 -0.04 2.15 2.45 1zmxH1 GLN 181 HB3 0.02 0.02 0.00 -0.04 2.02 2.03 1zmxH1 GLN 181 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1zmxH1 GLN 181 HG3 -0.04 -0.09 0.05 -0.04 2.39 2.27 1zmxH1 GLN 181 HE21 -0.07 0.00 -0.06 -0.04 6.97 6.80 1zmxH1 GLN 181 HE22 -0.07 -0.06 -0.03 -0.04 7.69 7.49 1zmxH1 GLU 182 H 0.01 0.56 -0.02 -0.55 8.60 8.60 1zmxH1 GLU 182 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1zmxH1 GLU 182 HB2 -0.05 0.12 0.25 -0.04 2.09 2.37 1zmxH1 GLU 182 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1zmxH1 GLU 182 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1zmxH1 GLU 182 HG3 0.03 0.02 0.10 -0.04 2.34 2.45 1zmxH1 LEU 183 H -0.15 0.64 -0.06 -0.55 8.37 8.26 1zmxH1 LEU 183 HA -0.14 0.05 0.42 -0.75 4.35 3.93 1zmxH1 LEU 183 HB2 -0.15 0.09 0.15 -0.04 1.64 1.69 1zmxH1 LEU 183 HB3 -0.10 -0.09 -0.02 -0.04 1.64 1.38 1zmxH1 LEU 183 HG -0.66 0.10 0.01 -0.04 1.64 1.05 1zmxH1 LEU 183 HD13 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1zmxH1 LEU 183 HD23 -0.64 -0.00 -0.09 -0.04 0.89 0.12 1zmxH1 HIS 184 H 0.10 0.56 -0.20 -0.55 8.41 8.33 1zmxH1 HIS 184 HA 0.05 -0.06 0.43 -0.75 4.63 4.29 1zmxH1 HIS 184 HB2 0.01 -0.02 0.19 -0.04 3.26 3.40 1zmxH1 HIS 184 HB3 0.01 0.15 0.32 -0.04 3.20 3.64 1zmxH1 HIS 184 HD2 0.04 0.03 -0.02 -0.04 6.97 6.97 1zmxH1 HIS 184 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73 1zmxH1 GLU 185 H 0.09 0.67 -0.04 -0.55 8.60 8.79 1zmxH1 GLU 185 HA -0.05 -0.02 0.40 -0.75 4.29 3.86 1zmxH1 GLU 185 HB2 0.04 0.15 0.21 -0.04 2.09 2.44 1zmxH1 GLU 185 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 1zmxH1 GLU 185 HG2 0.10 0.06 0.05 -0.04 2.34 2.51 1zmxH1 GLU 185 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1zmxH1 LEU 186 H 0.01 0.48 -0.24 -0.55 8.37 8.07 1zmxH1 LEU 186 HA 0.00 0.04 0.47 -0.75 4.35 4.11 1zmxH1 LEU 186 HB2 -0.04 0.08 0.22 -0.04 1.64 1.85 1zmxH1 LEU 186 HB3 -0.07 -0.01 0.05 -0.04 1.64 1.57 1zmxH1 LEU 186 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1zmxH1 LEU 186 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 1zmxH1 LEU 186 HD23 -0.03 0.05 0.07 -0.04 0.89 0.95 1zmxH1 HIS 187 H 0.14 0.63 -0.02 -0.55 8.41 8.61 1zmxH1 HIS 187 HA 0.15 0.01 0.48 -0.75 4.63 4.52 1zmxH1 HIS 187 HB2 -0.03 0.17 0.19 -0.04 3.26 3.55 1zmxH1 HIS 187 HB3 -0.20 -0.05 -0.09 -0.04 3.20 2.82 1zmxH1 HIS 187 HD2 -0.09 -0.00 -0.12 -0.04 6.97 6.71 1zmxH1 HIS 187 HE1 -0.07 -0.03 -0.10 -0.04 7.75 7.51 1zmxH1 GLU 188 H -0.08 0.60 -0.19 -0.55 8.60 8.38 1zmxH1 GLU 188 HA -0.13 -0.02 0.43 -0.75 4.29 3.82 1zmxH1 GLU 188 HB2 -0.11 0.16 0.19 -0.04 2.09 2.28 1zmxH1 GLU 188 HB3 -0.20 -0.05 0.02 -0.04 1.99 1.72 1zmxH1 GLU 188 HG2 -0.37 0.02 0.03 -0.04 2.34 1.98 1zmxH1 GLU 188 HG3 -0.61 -0.03 -0.05 -0.04 2.34 1.60 1zmxH1 ASP 189 H 0.02 0.68 0.00 -0.55 8.40 8.55 1zmxH1 ASP 189 HA 0.14 -0.03 0.39 -0.75 4.63 4.37 1zmxH1 ASP 189 HB2 0.04 0.15 0.16 -0.04 2.71 3.01 1zmxH1 ASP 189 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.64 1zmxH1 TRP 190 H 0.12 0.37 -0.41 -0.55 7.97 7.50 1zmxH1 TRP 190 HA -0.19 0.06 0.37 -0.75 4.62 4.10 1zmxH1 TRP 190 HB2 -0.17 0.01 0.02 -0.04 3.23 3.05 1zmxH1 TRP 190 HB3 -0.21 0.04 0.14 -0.04 3.23 3.16 1zmxH1 TRP 190 HD1 -0.24 0.05 -0.01 -0.04 7.22 6.98 1zmxH1 TRP 190 HE1 -0.09 0.06 -0.11 -0.04 10.20 10.02 1zmxH1 TRP 190 HE3 -0.35 0.02 -0.06 -0.04 7.59 7.16 1zmxH1 TRP 190 HZ2 -0.04 0.05 -0.13 -0.04 7.44 7.28 1zmxH1 TRP 190 HZ3 -0.10 -0.10 -0.07 -0.04 7.13 6.82 1zmxH1 TRP 190 HH2 0.10 -0.10 -0.12 -0.04 7.19 7.03 1zmxH1 LEU 191 H -0.26 0.57 -0.00 -0.55 8.37 8.14 1zmxH1 LEU 191 HA -0.61 0.19 0.39 -0.75 4.35 3.57 1zmxH1 LEU 191 HB2 -0.79 0.05 0.02 -0.04 1.64 0.89 1zmxH1 LEU 191 HB3 -0.56 -0.05 -0.00 -0.04 1.64 0.98 1zmxH1 LEU 191 HG -1.38 -0.02 -0.06 -0.04 1.64 0.14 1zmxH1 LEU 191 HD13 -1.06 -0.04 -0.11 -0.04 0.93 -0.33 1zmxH1 LEU 191 HD23 -1.64 0.01 -0.13 -0.04 0.89 -0.91 1zmxH1 ILE 192 H -0.23 0.46 -0.01 -0.55 8.25 7.93 1zmxH1 ILE 192 HA -0.12 0.20 0.95 -0.75 4.18 4.46 1zmxH1 ILE 192 HB -0.50 0.04 0.19 -0.04 1.89 1.58 1zmxH1 ILE 192 HG12 0.06 -0.07 -0.12 -0.04 1.49 1.33 1zmxH1 ILE 192 HG13 -0.03 -0.05 -0.03 -0.04 1.21 1.06 1zmxH1 ILE 192 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.59 1zmxH1 ILE 192 HD13 0.02 0.06 -0.12 -0.04 0.88 0.80 1zmxH1 HIS 193 H -0.40 0.39 0.12 -0.55 8.41 7.97 1zmxH1 HIS 193 HA -0.02 0.06 0.39 -0.75 4.63 4.31 1zmxH1 HIS 193 HB2 -0.02 0.05 0.06 -0.04 3.26 3.32 1zmxH1 HIS 193 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.26 1zmxH1 HIS 193 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.73 1zmxH1 HIS 193 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1zmxH1 GLN 194 H -0.04 -0.01 -0.85 -0.55 8.47 7.02 1zmxH1 GLN 194 HA -0.03 0.24 0.10 -0.75 4.36 3.92 1zmxH1 GLN 194 HB2 -0.01 0.02 -0.44 -0.04 2.15 1.68 1zmxH1 GLN 194 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1zmxH1 GLN 194 HG2 -0.05 0.03 0.06 -0.04 2.40 2.39 1zmxH1 GLN 194 HG3 -0.07 0.06 -0.12 -0.04 2.39 2.22 1zmxH1 GLN 194 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 1zmxH1 GLN 194 HE22 -0.04 0.06 -0.05 -0.04 7.69 7.63 1zmxH1 CYS 200 HA -0.04 -0.05 0.19 -0.75 4.58 3.92 1zmxH1 CYS 200 HB2 -0.07 0.03 -0.04 -0.04 2.97 2.85 1zmxH1 CYS 200 HB3 -0.08 0.10 0.03 -0.04 2.97 2.98 1zmxH1 LYS 201 H -0.03 0.18 0.10 -0.55 8.42 8.12 1zmxH1 LYS 201 HA -0.05 0.06 0.45 -0.75 4.32 4.04 1zmxH1 LYS 201 HB2 0.01 0.03 0.19 -0.04 1.87 2.06 1zmxH1 LYS 201 HB3 -0.01 0.03 0.02 -0.04 1.79 1.80 1zmxH1 LYS 201 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 1zmxH1 LYS 201 HG3 0.02 -0.00 0.08 -0.04 1.46 1.52 1zmxH1 LYS 201 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 1zmxH1 LYS 201 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1zmxH1 LYS 201 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 1zmxH1 LYS 201 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1zmxH1 VAL 202 H -0.07 0.18 0.27 -0.55 8.24 8.06 1zmxH1 VAL 202 HA -0.10 0.09 0.92 -0.75 4.13 4.28 1zmxH1 VAL 202 HB -0.11 0.02 0.15 -0.04 2.12 2.14 1zmxH1 VAL 202 HG13 -0.15 -0.03 -0.09 -0.04 0.97 0.66 1zmxH1 VAL 202 HG23 -0.25 0.04 0.08 -0.04 0.95 0.77 1zmxH1 LEU 203 H -0.03 0.56 0.31 -0.55 8.37 8.67 1zmxH1 LEU 203 HA -0.01 0.12 0.94 -0.75 4.35 4.66 1zmxH1 LEU 203 HB2 0.02 0.04 -0.10 -0.04 1.64 1.56 1zmxH1 LEU 203 HB3 0.02 0.09 0.19 -0.04 1.64 1.90 1zmxH1 LEU 203 HG 0.02 -0.05 -0.19 -0.04 1.64 1.38 1zmxH1 LEU 203 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1zmxH1 LEU 203 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1zmxH1 VAL 204 H -0.02 0.20 0.15 -0.55 8.24 8.02 1zmxH1 VAL 204 HA -0.04 0.10 0.61 -0.75 4.13 4.04 1zmxH1 VAL 204 HB -0.05 -0.00 0.11 -0.04 2.12 2.13 1zmxH1 VAL 204 HG13 -0.20 -0.01 -0.10 -0.04 0.97 0.62 1zmxH1 VAL 204 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1zmxH1 LEU 205 H -0.14 0.64 0.43 -0.55 8.37 8.75 1zmxH1 LEU 205 HA -0.06 0.18 1.00 -0.75 4.35 4.72 1zmxH1 LEU 205 HB2 -0.14 -0.04 0.03 -0.04 1.64 1.44 1zmxH1 LEU 205 HB3 -0.06 0.03 -0.01 -0.04 1.64 1.56 1zmxH1 LEU 205 HG -0.07 0.02 -0.15 -0.04 1.64 1.41 1zmxH1 LEU 205 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1zmxH1 LEU 205 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 1zmxH1 ASP 206 H -0.05 0.18 0.15 -0.55 8.40 8.13 1zmxH1 ASP 206 HA -0.10 0.20 0.87 -0.75 4.63 4.85 1zmxH1 ASP 206 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.65 1zmxH1 ASP 206 HB3 -0.03 0.01 0.16 -0.04 2.70 2.80 1zmxH1 ALA 207 H -0.08 0.45 0.13 -0.55 8.40 8.36 1zmxH1 ALA 207 HA -0.04 0.10 0.11 -0.75 4.34 3.75 1zmxH1 ALA 207 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.38