============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 24.599 13.311 -13.316 -99.200 -91.000 PHE 6 1.000 17.477 1.050 -8.324 -99.200 -91.000 PHE 28 1.000 21.831 4.567 -7.164 -99.200 -91.000 TYR 42 0.840 21.859 3.677 5.921 -99.200 -91.000 PHE 62 1.000 19.264 -3.701 5.711 -99.200 -91.000 PHE 63 1.000 19.726 -8.874 5.841 -99.200 -91.000 PHE 75 1.000 15.856 -6.613 1.557 -99.200 -91.000 TYR 76 0.840 18.943 -12.895 7.042 -99.200 -91.000 PHE 79 1.000 23.276 -10.303 2.451 -99.200 -91.000 PHE 92 1.000 14.009 -7.734 -3.275 -99.200 -91.000 TYR 94 0.840 10.722 -6.420 1.743 -99.200 -91.000 PHE 96 1.000 13.279 -0.753 2.714 -99.200 -91.000 TYR 98 0.840 11.701 -1.857 13.844 -99.200 -91.000 HIS 108 0.900 20.625 -4.036 -8.938 -99.200 -91.000 TYR 118 0.840 27.604 -10.515 -0.857 -99.200 -91.000 TRP 119 1.040 27.941 -2.370 -4.017 -99.200 -91.000 TRP6 119 1.020 28.463 -0.409 -2.815 -99.200 -91.000 PHE 121 1.000 23.681 -0.544 -5.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zoiA1 MET 1 HA -0.09 0.12 0.27 -0.75 4.52 4.06 2zoiA1 MET 1 HB2 -0.13 -0.18 0.00 -0.04 2.15 1.80 2zoiA1 MET 1 HB3 -0.13 0.08 -0.15 -0.04 2.03 1.78 2zoiA1 MET 1 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 2zoiA1 MET 1 HG3 0.04 -0.15 -0.00 -0.04 2.56 2.41 2zoiA1 MET 1 HE3 0.11 -0.04 -0.01 -0.04 2.10 2.12 2zoiA1 GLU 2 HA -0.15 0.11 0.83 -0.75 4.29 4.32 2zoiA1 GLU 2 HB2 -0.11 -0.08 -0.10 -0.04 2.09 1.76 2zoiA1 GLU 2 HB3 -0.08 0.01 -0.09 -0.04 1.99 1.79 2zoiA1 GLU 2 HG2 -0.09 -0.05 -0.17 -0.04 2.34 2.00 2zoiA1 GLU 2 HG3 -0.07 0.14 0.06 -0.04 2.34 2.42 2zoiA1 HIS 3 HA -0.02 0.18 0.22 -0.75 4.63 4.27 2zoiA1 HIS 3 HB2 -0.01 -0.08 0.12 -0.04 3.26 3.24 2zoiA1 HIS 3 HB3 -0.00 -0.08 -0.12 -0.04 3.20 2.96 2zoiA1 HIS 3 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 2zoiA1 HIS 3 HD2 -0.01 -0.07 -0.02 -0.04 6.97 6.83 2zoiA1 VAL 4 HA 0.04 0.02 0.70 -0.75 4.13 4.13 2zoiA1 VAL 4 HB 0.05 -0.01 -0.02 -0.04 2.12 2.11 2zoiA1 VAL 4 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 2zoiA1 VAL 4 HG23 -0.03 0.04 -0.39 -0.04 0.95 0.52 2zoiA1 ALA 5 H 0.02 0.00 0.09 -0.55 8.40 7.96 2zoiA1 ALA 5 HA 0.12 0.14 0.69 -0.75 4.34 4.54 2zoiA1 ALA 5 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 2zoiA1 PHE 6 H 0.09 0.00 0.13 -0.55 8.34 8.01 2zoiA1 PHE 6 HA -1.00 0.06 0.41 -0.75 4.62 3.34 2zoiA1 PHE 6 HB2 -0.44 0.06 0.07 -0.04 3.15 2.80 2zoiA1 PHE 6 HB3 -0.21 -0.02 0.06 -0.04 3.06 2.84 2zoiA1 PHE 6 HD2 -0.48 0.02 -0.23 -0.04 7.28 6.54 2zoiA1 PHE 6 HE2 -0.06 -0.03 -0.41 -0.04 7.38 6.84 2zoiA1 PHE 6 HZ -0.03 -0.01 -0.45 -0.04 7.32 6.79 2zoiA1 GLY 7 H -0.84 0.00 0.13 -0.55 8.43 7.18 2zoiA1 GLY 7 HA2 -0.54 0.03 0.25 -0.51 4.01 3.24 2zoiA1 GLY 7 HA3 -0.26 0.10 0.40 -0.51 4.01 3.74 2zoiA1 SER 8 H -0.24 0.00 -0.27 -0.55 8.46 7.40 2zoiA1 SER 8 HA -0.08 0.03 0.39 -0.75 4.49 4.07 2zoiA1 SER 8 HB2 -0.14 0.00 0.07 -0.04 3.95 3.84 2zoiA1 SER 8 HB2 -0.14 0.00 0.07 -0.04 3.95 3.84 2zoiA1 SER 8 HB3 -0.07 0.00 -0.04 -0.04 3.93 3.78 2zoiA1 SER 8 HB3 -0.07 0.00 -0.04 -0.04 3.93 3.78 2zoiA1 GLU 9 H -0.05 0.00 0.17 -0.55 8.60 8.18 2zoiA1 GLU 9 HA -0.02 0.16 0.22 -0.75 4.29 3.90 2zoiA1 GLU 9 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.18 2zoiA1 GLU 9 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 2zoiA1 GLU 9 HG2 0.00 0.05 0.10 -0.04 2.34 2.45 2zoiA1 GLU 9 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 2zoiA1 ASP 10 H -0.04 0.00 -0.25 -0.55 8.40 7.56 2zoiA1 ASP 10 HA -0.01 0.31 0.93 -0.75 4.63 5.12 2zoiA1 ASP 10 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.84 2zoiA1 ASP 10 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 2zoiA1 ILE 11 H -0.06 0.00 -0.48 -0.55 8.25 7.16 2zoiA1 ILE 11 HA -0.13 0.04 0.18 -0.75 4.18 3.52 2zoiA1 ILE 11 HB -0.22 0.02 0.04 -0.04 1.89 1.68 2zoiA1 ILE 11 HG12 -0.60 0.05 -0.18 -0.04 1.49 0.72 2zoiA1 ILE 11 HG13 -0.31 0.01 -0.01 -0.04 1.21 0.86 2zoiA1 ILE 11 HG23 -0.13 0.02 -0.10 -0.04 0.93 0.68 2zoiA1 ILE 11 HD13 -0.84 0.00 -0.07 -0.04 0.88 -0.06 2zoiA1 GLU 12 H -0.01 0.00 -0.31 -0.55 8.60 7.73 2zoiA1 GLU 12 HA -0.00 0.10 0.41 -0.75 4.29 4.05 2zoiA1 GLU 12 HB2 0.23 -0.03 0.08 -0.04 2.09 2.33 2zoiA1 GLU 12 HB3 0.14 0.05 0.02 -0.04 1.99 2.16 2zoiA1 GLU 12 HG2 0.06 -0.02 -0.20 -0.04 2.34 2.14 2zoiA1 GLU 12 HG3 0.08 0.17 -0.12 -0.04 2.34 2.43 2zoiA1 ASN 13 H 0.01 0.00 -0.32 -0.55 8.53 7.67 2zoiA1 ASN 13 HA 0.04 0.12 0.57 -0.75 4.76 4.74 2zoiA1 ASN 13 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 2zoiA1 ASN 13 HB3 0.01 -0.00 -0.00 -0.04 2.79 2.75 2zoiA1 THR 14 H -0.03 0.00 -0.11 -0.55 8.28 7.59 2zoiA1 THR 14 HA -0.01 0.02 0.25 -0.75 4.39 3.89 2zoiA1 THR 14 HB -0.08 0.05 0.07 -0.04 4.32 4.32 2zoiA1 THR 14 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2zoiA1 LEU 15 H -0.09 0.00 -0.14 -0.55 8.37 7.59 2zoiA1 LEU 15 HA -0.07 0.10 0.41 -0.75 4.35 4.04 2zoiA1 LEU 15 HB2 -0.39 0.04 0.06 -0.04 1.64 1.31 2zoiA1 LEU 15 HB3 -0.36 -0.01 -0.03 -0.04 1.64 1.20 2zoiA1 LEU 15 HG -0.26 0.04 -0.03 -0.04 1.64 1.34 2zoiA1 LEU 15 HD13 -0.19 0.02 -0.14 -0.04 0.93 0.58 2zoiA1 LEU 15 HD23 -0.87 -0.04 -0.10 -0.04 0.89 -0.17 2zoiA1 ALA 16 H 0.07 0.00 -0.54 -0.55 8.40 7.39 2zoiA1 ALA 16 HA 0.21 -0.10 0.31 -0.75 4.34 4.00 2zoiA1 ALA 16 HB3 0.09 -0.01 0.11 -0.04 1.41 1.56 2zoiA1 LYS 17 HA 0.04 -0.05 0.44 -0.75 4.32 3.99 2zoiA1 LYS 17 HB2 0.02 -0.14 0.09 -0.04 1.87 1.79 2zoiA1 LYS 17 HB3 0.02 -0.11 0.03 -0.04 1.79 1.69 2zoiA1 LYS 17 HG2 0.01 0.44 0.05 -0.04 1.46 1.92 2zoiA1 LYS 17 HG3 0.01 -0.04 -0.29 -0.04 1.46 1.10 2zoiA1 LYS 17 HD2 0.00 -0.13 -0.01 -0.04 1.69 1.50 2zoiA1 LYS 17 HD3 0.00 -0.05 0.03 -0.04 1.68 1.61 2zoiA1 LYS 17 HE2 -0.01 0.15 -0.01 -0.04 2.99 3.07 2zoiA1 LYS 17 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.84 2zoiA1 MET 18 HA 0.03 -0.02 0.53 -0.75 4.52 4.31 2zoiA1 MET 18 HB2 0.06 0.10 0.10 -0.04 2.15 2.38 2zoiA1 MET 18 HB3 0.03 -0.08 -0.08 -0.04 2.03 1.86 2zoiA1 MET 18 HG2 -0.01 -0.05 -0.11 -0.04 2.63 2.42 2zoiA1 MET 18 HG3 -0.01 0.14 -0.03 -0.04 2.56 2.62 2zoiA1 MET 18 HE3 -0.06 -0.00 -0.19 -0.04 2.10 1.81 2zoiA1 ASP 19 HA 0.06 0.22 0.92 -0.75 4.63 5.07 2zoiA1 ASP 19 HB2 0.03 0.01 0.23 -0.04 2.71 2.94 2zoiA1 ASP 19 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 2zoiA1 ASP 20 HA 0.07 0.02 0.25 -0.75 4.63 4.21 2zoiA1 ASP 20 HB2 0.05 -0.07 0.06 -0.04 2.71 2.72 2zoiA1 ASP 20 HB3 0.05 0.01 0.14 -0.04 2.70 2.85 2zoiA1 GLY 21 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2zoiA1 GLY 21 HA3 0.01 0.03 0.26 -0.51 4.01 3.79 2zoiA1 GLN 22 H 0.01 0.00 -0.25 -0.55 8.47 7.68 2zoiA1 GLN 22 HA -0.02 0.03 0.48 -0.75 4.36 4.10 2zoiA1 GLN 22 HB2 0.01 0.21 0.11 -0.04 2.15 2.43 2zoiA1 GLN 22 HB3 -0.02 0.01 0.00 -0.04 2.02 1.97 2zoiA1 GLN 22 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.29 2zoiA1 GLN 22 HG3 -0.00 -0.10 0.03 -0.04 2.39 2.28 2zoiA1 GLN 22 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 2zoiA1 GLN 22 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.57 2zoiA1 LEU 23 H 0.02 0.00 -0.23 -0.55 8.37 7.62 2zoiA1 LEU 23 HA -0.04 0.07 0.42 -0.75 4.35 4.04 2zoiA1 LEU 23 HB2 0.07 0.17 0.08 -0.04 1.64 1.91 2zoiA1 LEU 23 HB3 0.07 -0.20 -0.01 -0.04 1.64 1.45 2zoiA1 LEU 23 HG 0.11 0.28 -0.14 -0.04 1.64 1.84 2zoiA1 LEU 23 HD13 0.29 -0.04 -0.16 -0.04 0.93 0.98 2zoiA1 LEU 23 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 2zoiA1 ASP 24 H 0.00 0.00 -0.40 -0.55 8.40 7.45 2zoiA1 ASP 24 HA -0.01 -0.29 0.58 -0.75 4.63 4.15 2zoiA1 ASP 24 HB2 0.00 0.30 0.17 -0.04 2.71 3.14 2zoiA1 ASP 24 HB3 0.00 -0.09 0.16 -0.04 2.70 2.73 2zoiA1 GLY 25 H -0.05 0.00 -0.56 -0.55 8.43 7.27 2zoiA1 GLY 25 HA2 -0.06 0.04 0.74 -0.51 4.01 4.22 2zoiA1 GLY 25 HA3 -0.07 0.05 0.33 -0.51 4.01 3.81 2zoiA1 LEU 26 H -0.15 0.00 -0.23 -0.55 8.37 7.45 2zoiA1 LEU 26 HA -0.24 0.30 0.57 -0.75 4.35 4.22 2zoiA1 LEU 26 HB2 -0.43 0.04 0.15 -0.04 1.64 1.36 2zoiA1 LEU 26 HB3 -1.08 -0.19 0.12 -0.04 1.64 0.46 2zoiA1 LEU 26 HG -0.22 0.11 0.12 -0.04 1.64 1.61 2zoiA1 LEU 26 HD13 -0.33 -0.03 0.00 -0.04 0.93 0.53 2zoiA1 LEU 26 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.58 2zoiA1 ALA 27 H -0.26 0.00 0.25 -0.55 8.40 7.84 2zoiA1 ALA 27 HA -0.03 0.11 0.45 -0.75 4.34 4.12 2zoiA1 ALA 27 HB3 0.10 -0.00 0.15 -0.04 1.41 1.62 2zoiA1 PHE 28 H -0.63 0.00 -0.29 -0.55 8.34 6.87 2zoiA1 PHE 28 HA 0.04 0.14 0.93 -0.75 4.62 4.98 2zoiA1 PHE 28 HB2 0.21 0.16 0.08 -0.04 3.15 3.57 2zoiA1 PHE 28 HB3 0.09 -0.04 -0.07 -0.04 3.06 3.00 2zoiA1 PHE 28 HD2 0.14 0.11 -0.17 -0.04 7.28 7.31 2zoiA1 PHE 28 HE2 -0.29 0.19 -0.18 -0.04 7.38 7.06 2zoiA1 PHE 28 HZ -0.39 0.04 -0.18 -0.04 7.32 6.75 2zoiA1 GLY 29 H 0.26 0.00 0.27 -0.55 8.43 8.42 2zoiA1 GLY 29 HA2 0.06 -0.09 0.49 -0.51 4.01 3.96 2zoiA1 GLY 29 HA3 0.15 0.00 0.29 -0.51 4.01 3.94 2zoiA1 ALA 30 H 0.04 0.00 0.24 -0.55 8.40 8.14 2zoiA1 ALA 30 HA 0.35 0.27 0.93 -0.75 4.34 5.14 2zoiA1 ALA 30 HB3 0.28 0.03 -0.04 -0.04 1.41 1.64 2zoiA1 ILE 31 H 0.10 0.00 0.34 -0.55 8.25 8.14 2zoiA1 ILE 31 HA 0.03 0.24 1.00 -0.75 4.18 4.70 2zoiA1 ILE 31 HB -0.18 -0.03 0.14 -0.04 1.89 1.78 2zoiA1 ILE 31 HG12 -0.40 0.01 -0.06 -0.04 1.49 1.00 2zoiA1 ILE 31 HG13 -0.15 -0.08 -0.31 -0.04 1.21 0.63 2zoiA1 ILE 31 HG23 -0.14 0.02 -0.07 -0.04 0.93 0.70 2zoiA1 ILE 31 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.58 2zoiA1 GLN 32 H -0.01 0.00 0.30 -0.55 8.47 8.21 2zoiA1 GLN 32 HA -0.42 0.35 1.20 -0.75 4.36 4.73 2zoiA1 GLN 32 HB2 -0.80 0.04 -0.01 -0.04 2.15 1.34 2zoiA1 GLN 32 HB3 -0.30 -0.16 0.11 -0.04 2.02 1.63 2zoiA1 GLN 32 HG2 -0.47 0.01 -0.13 -0.04 2.40 1.76 2zoiA1 GLN 32 HG3 -1.31 0.06 -0.04 -0.04 2.39 1.06 2zoiA1 LEU 33 H -0.17 0.00 0.37 -0.55 8.37 8.03 2zoiA1 LEU 33 HA -0.06 0.24 0.94 -0.75 4.35 4.71 2zoiA1 LEU 33 HB2 0.15 0.07 0.00 -0.04 1.64 1.83 2zoiA1 LEU 33 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.51 2zoiA1 LEU 33 HG -0.25 0.01 -0.27 -0.04 1.64 1.10 2zoiA1 LEU 33 HD13 -0.60 -0.02 -0.13 -0.04 0.93 0.15 2zoiA1 LEU 33 HD23 -0.33 0.00 -0.30 -0.04 0.89 0.22 2zoiA1 ASP 34 H 0.04 0.00 0.25 -0.55 8.40 8.15 2zoiA1 ASP 34 HA 0.10 0.53 1.08 -0.75 4.63 5.58 2zoiA1 ASP 34 HB2 0.06 0.06 0.26 -0.04 2.71 3.05 2zoiA1 ASP 34 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 2zoiA1 GLY 35 H 0.14 0.00 0.21 -0.55 8.43 8.23 2zoiA1 GLY 35 HA2 0.10 0.18 0.26 -0.51 4.01 4.04 2zoiA1 GLY 35 HA3 0.12 0.12 0.32 -0.51 4.01 4.06 2zoiA1 ASP 36 H 0.14 0.00 -0.33 -0.55 8.40 7.66 2zoiA1 ASP 36 HA 0.17 0.24 0.78 -0.75 4.63 5.07 2zoiA1 ASP 36 HB2 0.09 -0.05 0.01 -0.04 2.71 2.72 2zoiA1 ASP 36 HB3 0.09 -0.02 0.08 -0.04 2.70 2.81 2zoiA1 GLY 37 H 0.26 0.00 -0.31 -0.55 8.43 7.84 2zoiA1 GLY 37 HA2 0.02 0.14 0.24 -0.51 4.01 3.91 2zoiA1 GLY 37 HA3 0.23 0.04 0.61 -0.51 4.01 4.38 2zoiA1 ASN 38 H 0.07 0.00 -0.15 -0.55 8.53 7.90 2zoiA1 ASN 38 HA -0.01 0.14 0.62 -0.75 4.76 4.76 2zoiA1 ASN 38 HB2 0.02 -0.06 0.00 -0.04 2.88 2.80 2zoiA1 ASN 38 HB3 0.00 0.15 -0.12 -0.04 2.79 2.78 2zoiA1 ILE 39 H -0.02 0.00 0.26 -0.55 8.25 7.94 2zoiA1 ILE 39 HA -0.05 0.17 0.60 -0.75 4.18 4.15 2zoiA1 ILE 39 HB -0.02 0.03 0.24 -0.04 1.89 2.10 2zoiA1 ILE 39 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 2zoiA1 ILE 39 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 2zoiA1 ILE 39 HG23 0.07 0.01 -0.23 -0.04 0.93 0.73 2zoiA1 ILE 39 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.80 2zoiA1 LEU 40 H -0.05 0.00 0.51 -0.55 8.37 8.28 2zoiA1 LEU 40 HA -0.02 0.08 0.81 -0.75 4.35 4.46 2zoiA1 LEU 40 HB2 -0.11 0.05 -0.02 -0.04 1.64 1.52 2zoiA1 LEU 40 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 2zoiA1 LEU 40 HG -0.05 0.02 -0.10 -0.04 1.64 1.46 2zoiA1 LEU 40 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 2zoiA1 LEU 40 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2zoiA1 GLN 41 H -0.02 0.00 0.35 -0.55 8.47 8.25 2zoiA1 GLN 41 HA 0.07 0.18 0.68 -0.75 4.36 4.54 2zoiA1 GLN 41 HB2 0.06 -0.09 -0.01 -0.04 2.15 2.08 2zoiA1 GLN 41 HB3 0.14 0.02 -0.02 -0.04 2.02 2.12 2zoiA1 GLN 41 HG2 0.05 0.00 0.03 -0.04 2.40 2.43 2zoiA1 GLN 41 HG2 0.05 0.00 0.03 -0.04 2.40 2.43 2zoiA1 GLN 41 HG3 -0.02 0.00 -0.40 -0.04 2.39 1.93 2zoiA1 GLN 41 HG3 -0.02 0.00 -0.40 -0.04 2.39 1.93 2zoiA1 GLN 41 HE21 0.03 -0.05 0.04 -0.04 6.97 6.95 2zoiA1 GLN 41 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.58 2zoiA1 TYR 42 H 0.16 0.00 0.04 -0.55 8.29 7.95 2zoiA1 TYR 42 HA 0.07 0.21 0.93 -0.75 4.56 5.01 2zoiA1 TYR 42 HB2 0.01 0.01 -0.37 -0.04 3.06 2.67 2zoiA1 TYR 42 HB3 0.03 0.04 0.07 -0.04 2.98 3.07 2zoiA1 TYR 42 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 2zoiA1 TYR 42 HE2 0.07 0.00 -0.20 -0.04 6.85 6.68 2zoiA1 ASN 43 H -0.09 0.00 0.30 -0.55 8.53 8.19 2zoiA1 ASN 43 HA 0.08 0.24 0.60 -0.75 4.76 4.93 2zoiA1 ASN 43 HB2 0.01 0.08 -0.10 -0.04 2.88 2.83 2zoiA1 ASN 43 HB3 0.05 0.10 0.01 -0.04 2.79 2.91 2zoiA1 ASN 43 HD21 -0.09 0.00 0.18 -0.04 7.03 7.08 2zoiA1 ASN 43 HD22 -0.11 0.00 0.20 -0.04 7.74 7.79 2zoiA1 ALA 44 H 0.03 0.00 0.22 -0.55 8.40 8.10 2zoiA1 ALA 44 HA 0.08 0.05 0.38 -0.75 4.34 4.09 2zoiA1 ALA 44 HB3 0.02 0.08 0.17 -0.04 1.41 1.64 2zoiA1 ALA 45 H -0.01 0.00 -0.03 -0.55 8.40 7.82 2zoiA1 ALA 45 HA 0.02 0.09 0.35 -0.75 4.34 4.05 2zoiA1 ALA 45 HB3 -0.01 0.10 -0.21 -0.04 1.41 1.26 2zoiA1 GLU 46 H -0.03 0.00 -0.37 -0.55 8.60 7.65 2zoiA1 GLU 46 HA 0.03 0.05 0.43 -0.75 4.29 4.05 2zoiA1 GLU 46 HB2 -0.19 -0.17 0.09 -0.04 2.09 1.78 2zoiA1 GLU 46 HB3 -0.55 0.19 0.05 -0.04 1.99 1.64 2zoiA1 GLU 46 HG2 -0.81 0.04 -0.14 -0.04 2.34 1.39 2zoiA1 GLU 46 HG3 -0.17 -0.01 -0.25 -0.04 2.34 1.87 2zoiA1 GLY 47 H 0.09 0.00 -0.14 -0.55 8.43 7.83 2zoiA1 GLY 47 HA2 0.26 -0.05 0.42 -0.51 4.01 4.13 2zoiA1 GLY 47 HA3 0.18 0.11 0.30 -0.51 4.01 4.10 2zoiA1 ASP 48 H 0.07 0.00 -0.28 -0.55 8.40 7.64 2zoiA1 ASP 48 HA 0.06 0.03 0.49 -0.75 4.63 4.46 2zoiA1 ASP 48 HB2 0.05 0.14 0.13 -0.04 2.71 2.98 2zoiA1 ASP 48 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 2zoiA1 ILE 49 H 0.08 0.00 -0.24 -0.55 8.25 7.55 2zoiA1 ILE 49 HA 0.08 0.05 0.51 -0.75 4.18 4.06 2zoiA1 ILE 49 HB 0.14 0.08 0.15 -0.04 1.89 2.22 2zoiA1 ILE 49 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 2zoiA1 ILE 49 HG13 0.07 0.22 0.07 -0.04 1.21 1.54 2zoiA1 ILE 49 HG23 0.16 -0.03 -0.14 -0.04 0.93 0.89 2zoiA1 ILE 49 HD13 0.10 -0.06 -0.09 -0.04 0.88 0.79 2zoiA1 THR 50 H 0.14 0.00 -0.10 -0.55 8.28 7.77 2zoiA1 THR 50 HA 0.15 0.17 0.42 -0.75 4.39 4.37 2zoiA1 THR 50 HB 0.11 -0.01 0.01 -0.04 4.32 4.39 2zoiA1 THR 50 HG23 0.22 0.03 -0.10 -0.04 1.22 1.33 2zoiA1 GLY 51 H 0.09 0.00 -0.13 -0.55 8.43 7.85 2zoiA1 GLY 51 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 2zoiA1 GLY 51 HA3 0.04 0.08 0.57 -0.51 4.01 4.18 2zoiA1 ARG 52 H 0.11 0.00 -0.35 -0.55 8.46 7.66 2zoiA1 ARG 52 HA -0.01 0.08 0.45 -0.75 4.34 4.11 2zoiA1 ARG 52 HB2 0.12 -0.03 -0.08 -0.04 1.90 1.87 2zoiA1 ARG 52 HB3 -0.17 -0.01 -0.17 -0.04 1.80 1.41 2zoiA1 ARG 52 HG2 -0.05 -0.02 -0.08 -0.04 1.67 1.48 2zoiA1 ARG 52 HG3 -0.05 -0.01 -0.04 -0.04 1.67 1.54 2zoiA1 ARG 52 HD2 0.02 0.03 -0.25 -0.04 3.22 2.97 2zoiA1 ARG 52 HD3 0.06 -0.05 -0.14 -0.04 3.22 3.05 2zoiA1 ASP 53 H -0.05 0.00 0.10 -0.55 8.40 7.90 2zoiA1 ASP 53 HA 0.02 0.23 0.68 -0.75 4.63 4.80 2zoiA1 ASP 53 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 2zoiA1 ASP 53 HB3 -0.04 -0.08 0.19 -0.04 2.70 2.72 2zoiA1 PRO 54 HA -0.07 0.05 0.15 -0.51 4.44 4.06 2zoiA1 PRO 54 HB2 0.09 -0.01 0.00 -0.04 2.28 2.32 2zoiA1 PRO 54 HB3 0.27 0.33 -0.04 -0.04 2.02 2.54 2zoiA1 PRO 54 HG2 0.12 0.01 -0.03 -0.04 2.03 2.10 2zoiA1 PRO 54 HG3 0.30 0.07 -0.06 -0.04 2.03 2.29 2zoiA1 PRO 54 HD2 0.06 0.05 0.19 -0.04 3.68 3.93 2zoiA1 PRO 54 HD3 0.10 0.40 0.29 -0.04 3.65 4.40 2zoiA1 LYS 55 H -0.00 0.00 -0.31 -0.55 8.42 7.55 2zoiA1 LYS 55 HA -0.00 0.17 0.41 -0.75 4.32 4.15 2zoiA1 LYS 55 HB2 -0.01 0.02 -0.11 -0.04 1.87 1.73 2zoiA1 LYS 55 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2zoiA1 LYS 55 HG2 -0.00 -0.12 0.03 -0.04 1.46 1.33 2zoiA1 LYS 55 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2zoiA1 LYS 55 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2zoiA1 LYS 55 HD3 0.02 0.06 -0.00 -0.04 1.68 1.72 2zoiA1 LYS 55 HE2 0.04 -0.17 0.02 -0.04 2.99 2.83 2zoiA1 LYS 55 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 2zoiA1 GLN 56 H -0.06 0.00 -0.27 -0.55 8.47 7.60 2zoiA1 GLN 56 HA -0.04 0.12 0.45 -0.75 4.36 4.13 2zoiA1 GLN 56 HB2 -0.07 0.05 0.08 -0.04 2.15 2.17 2zoiA1 GLN 56 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.97 2zoiA1 GLN 56 HG2 -0.03 0.04 -0.05 -0.04 2.40 2.32 2zoiA1 GLN 56 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.23 2zoiA1 VAL 57 H -0.17 0.00 -0.35 -0.55 8.24 7.18 2zoiA1 VAL 57 HA -0.13 0.11 0.59 -0.75 4.13 3.95 2zoiA1 VAL 57 HB -0.26 -0.07 -0.00 -0.04 2.12 1.74 2zoiA1 VAL 57 HG13 -0.25 -0.02 -0.12 -0.04 0.97 0.53 2zoiA1 VAL 57 HG23 -0.88 0.03 -0.17 -0.04 0.95 -0.11 2zoiA1 ILE 58 H -0.08 0.00 -0.37 -0.55 8.25 7.25 2zoiA1 ILE 58 HA -0.03 0.01 0.36 -0.75 4.18 3.77 2zoiA1 ILE 58 HB -0.02 0.00 0.08 -0.04 1.89 1.92 2zoiA1 ILE 58 HB -0.02 0.00 0.08 -0.04 1.89 1.92 2zoiA1 ILE 58 HG12 0.04 0.00 -0.36 -0.04 1.49 1.13 2zoiA1 ILE 58 HG12 0.04 0.00 -0.36 -0.04 1.49 1.13 2zoiA1 ILE 58 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.11 2zoiA1 ILE 58 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.11 2zoiA1 ILE 58 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 2zoiA1 ILE 58 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 2zoiA1 ILE 58 HD13 0.04 0.12 -0.03 -0.04 0.88 0.97 2zoiA1 ILE 58 HD13 0.04 0.12 -0.03 -0.04 0.88 0.97 2zoiA1 GLY 59 H -0.02 0.00 0.34 -0.55 8.43 8.20 2zoiA1 GLY 59 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.85 2zoiA1 GLY 59 HA3 -0.02 0.11 0.68 -0.51 4.01 4.28 2zoiA1 LYS 60 H -0.04 0.00 -0.33 -0.55 8.42 7.49 2zoiA1 LYS 60 HA -0.04 0.09 0.67 -0.75 4.32 4.29 2zoiA1 LYS 60 HB2 -0.07 0.13 0.05 -0.04 1.87 1.93 2zoiA1 LYS 60 HB3 -0.07 -0.12 0.04 -0.04 1.79 1.61 2zoiA1 LYS 60 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.27 2zoiA1 LYS 60 HG3 -0.06 0.17 -0.14 -0.04 1.46 1.39 2zoiA1 LYS 60 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.53 2zoiA1 LYS 60 HD3 -0.06 -0.08 -0.05 -0.04 1.68 1.45 2zoiA1 LYS 60 HE2 -0.04 -0.09 -0.03 -0.04 2.99 2.78 2zoiA1 LYS 60 HE3 -0.05 0.08 0.01 -0.04 2.99 2.99 2zoiA1 ASN 61 H -0.05 0.00 0.15 -0.55 8.53 8.09 2zoiA1 ASN 61 HA -0.03 0.22 0.77 -0.75 4.76 4.96 2zoiA1 ASN 61 HB2 -0.01 0.11 0.05 -0.04 2.88 2.99 2zoiA1 ASN 61 HB3 -0.05 -0.14 0.13 -0.04 2.79 2.69 2zoiA1 PHE 62 H -0.06 0.00 0.32 -0.55 8.34 8.05 2zoiA1 PHE 62 HA -0.32 0.03 0.29 -0.75 4.62 3.87 2zoiA1 PHE 62 HB2 -0.40 0.10 0.08 -0.04 3.15 2.89 2zoiA1 PHE 62 HB3 -1.01 0.01 0.12 -0.04 3.06 2.14 2zoiA1 PHE 62 HD2 -1.22 0.00 -0.13 -0.04 7.28 5.89 2zoiA1 PHE 62 HE2 -0.49 0.01 -0.12 -0.04 7.38 6.73 2zoiA1 PHE 62 HZ -0.36 0.00 -0.12 -0.04 7.32 6.80 2zoiA1 PHE 63 H -0.27 0.00 -0.09 -0.55 8.34 7.42 2zoiA1 PHE 63 HA -0.50 0.18 0.29 -0.75 4.62 3.84 2zoiA1 PHE 63 HB2 -0.63 0.02 -0.01 -0.04 3.15 2.49 2zoiA1 PHE 63 HB3 -0.92 0.00 -0.05 -0.04 3.06 2.05 2zoiA1 PHE 63 HD2 -0.37 0.02 -0.11 -0.04 7.28 6.77 2zoiA1 PHE 63 HE2 -0.59 0.03 -0.11 -0.04 7.38 6.67 2zoiA1 PHE 63 HZ -0.38 0.06 -0.12 -0.04 7.32 6.85 2zoiA1 LYS 64 H -0.12 0.00 -0.28 -0.55 8.42 7.47 2zoiA1 LYS 64 HA -0.11 0.18 0.60 -0.75 4.32 4.24 2zoiA1 LYS 64 HB2 -0.04 0.01 -0.00 -0.04 1.87 1.80 2zoiA1 LYS 64 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 2zoiA1 LYS 64 HG2 -0.05 0.03 -0.21 -0.04 1.46 1.18 2zoiA1 LYS 64 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 2zoiA1 LYS 64 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 2zoiA1 LYS 64 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2zoiA1 LYS 64 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2zoiA1 LYS 64 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2zoiA1 ASP 65 H -0.16 0.00 -0.10 -0.55 8.40 7.59 2zoiA1 ASP 65 HA -0.11 0.16 0.62 -0.75 4.63 4.55 2zoiA1 ASP 65 HB2 -0.10 0.07 0.12 -0.04 2.71 2.76 2zoiA1 ASP 65 HB3 -0.07 0.03 -0.02 -0.04 2.70 2.60 2zoiA1 VAL 66 H -0.24 0.00 0.11 -0.55 8.24 7.56 2zoiA1 VAL 66 HA -0.12 0.11 0.41 -0.75 4.13 3.77 2zoiA1 VAL 66 HB -0.30 -0.00 0.08 -0.04 2.12 1.86 2zoiA1 VAL 66 HG13 -0.13 -0.00 -0.14 -0.04 0.97 0.66 2zoiA1 VAL 66 HG23 -0.11 -0.00 -0.12 -0.04 0.95 0.68 2zoiA1 ALA 67 H -0.56 0.00 -0.11 -0.55 8.40 7.19 2zoiA1 ALA 67 HA -0.41 0.20 0.88 -0.75 4.34 4.25 2zoiA1 ALA 67 HB3 -1.32 0.00 -0.02 -0.04 1.41 0.03 2zoiA1 PRO 68 HA -0.26 0.27 0.27 -0.51 4.44 4.21 2zoiA1 PRO 68 HB2 -0.32 -0.01 -0.01 -0.04 2.28 1.91 2zoiA1 PRO 68 HB3 -0.35 0.15 0.01 -0.04 2.02 1.78 2zoiA1 PRO 68 HG2 -0.93 -0.08 0.00 -0.04 2.03 0.98 2zoiA1 PRO 68 HG3 -1.34 0.09 -0.04 -0.04 2.03 0.70 2zoiA1 PRO 68 HD2 -0.55 0.21 -0.07 -0.04 3.68 3.22 2zoiA1 PRO 68 HD3 -0.49 0.23 -0.50 -0.04 3.65 2.85 2zoiA1 CYS 69 H -0.22 0.00 -0.37 -0.55 8.50 7.36 2zoiA1 CYS 69 HA 0.02 0.13 0.43 -0.75 4.58 4.41 2zoiA1 CYS 69 HB2 0.14 0.05 0.11 -0.04 2.97 3.23 2zoiA1 CYS 69 HB3 0.06 -0.04 0.05 -0.04 2.97 3.00 2zoiA1 THR 70 H -0.20 0.00 -0.46 -0.55 8.28 7.07 2zoiA1 THR 70 HA 0.01 0.10 0.63 -0.75 4.39 4.38 2zoiA1 THR 70 HB -1.15 -0.11 0.07 -0.04 4.32 3.09 2zoiA1 THR 70 HG23 -0.56 -0.00 -0.11 -0.04 1.22 0.50 2zoiA1 ASP 71 H -0.02 0.00 -0.33 -0.55 8.40 7.50 2zoiA1 ASP 71 HA 0.15 -0.02 0.69 -0.75 4.63 4.70 2zoiA1 ASP 71 HB2 -0.06 0.13 0.16 -0.04 2.71 2.90 2zoiA1 ASP 71 HB3 -0.01 0.16 0.30 -0.04 2.70 3.11 2zoiA1 SER 72 H 0.21 0.00 0.28 -0.55 8.46 8.40 2zoiA1 SER 72 HA 0.10 0.19 0.60 -0.75 4.49 4.62 2zoiA1 SER 72 HB2 0.16 0.01 0.06 -0.04 3.95 4.14 2zoiA1 SER 72 HB3 0.20 0.24 -0.43 -0.04 3.93 3.89 2zoiA1 PRO 73 HA -0.00 0.07 0.43 -0.51 4.44 4.42 2zoiA1 PRO 73 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2zoiA1 PRO 73 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2zoiA1 PRO 73 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 2zoiA1 PRO 73 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2zoiA1 PRO 73 HD2 0.06 0.13 0.20 -0.04 3.68 4.04 2zoiA1 PRO 73 HD3 0.05 0.18 0.18 -0.04 3.65 4.02 2zoiA1 GLU 74 H 0.12 0.00 -0.37 -0.55 8.60 7.80 2zoiA1 GLU 74 HA -0.05 0.14 0.34 -0.75 4.29 3.96 2zoiA1 GLU 74 HB2 0.27 -0.01 0.01 -0.04 2.09 2.32 2zoiA1 GLU 74 HB3 0.11 0.08 0.05 -0.04 1.99 2.19 2zoiA1 GLU 74 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 2zoiA1 GLU 74 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2zoiA1 PHE 75 H 0.20 0.00 -0.43 -0.55 8.34 7.55 2zoiA1 PHE 75 HA -0.05 0.25 0.93 -0.75 4.62 5.00 2zoiA1 PHE 75 HB2 -0.30 -0.01 -0.21 -0.04 3.15 2.59 2zoiA1 PHE 75 HB3 0.06 0.16 0.23 -0.04 3.06 3.46 2zoiA1 PHE 75 HD2 -0.35 -0.02 -0.25 -0.04 7.28 6.63 2zoiA1 PHE 75 HE2 0.32 0.00 -0.15 -0.04 7.38 7.52 2zoiA1 PHE 75 HZ 0.23 0.01 -0.14 -0.04 7.32 7.39 2zoiA1 TYR 76 H 0.37 0.00 0.35 -0.55 8.29 8.46 2zoiA1 TYR 76 HA -0.32 0.05 0.42 -0.75 4.56 3.96 2zoiA1 TYR 76 HB2 -0.23 0.15 0.20 -0.04 3.06 3.14 2zoiA1 TYR 76 HB3 -0.11 -0.06 0.21 -0.04 2.98 2.98 2zoiA1 TYR 76 HD2 -0.65 -0.03 0.01 -0.04 7.15 6.45 2zoiA1 TYR 76 HE2 -0.14 0.04 -0.08 -0.04 6.85 6.63 2zoiA1 GLY 77 H 0.06 0.00 -0.07 -0.55 8.43 7.87 2zoiA1 GLY 77 HA2 -0.21 0.02 0.41 -0.51 4.01 3.73 2zoiA1 GLY 77 HA3 -0.06 0.07 0.33 -0.51 4.01 3.84 2zoiA1 LYS 78 H 0.02 0.00 -0.42 -0.55 8.42 7.47 2zoiA1 LYS 78 HA -0.02 0.06 0.50 -0.75 4.32 4.10 2zoiA1 LYS 78 HB2 0.01 0.12 0.01 -0.04 1.87 1.98 2zoiA1 LYS 78 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.73 2zoiA1 LYS 78 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.31 2zoiA1 LYS 78 HG3 -0.09 0.05 -0.07 -0.04 1.46 1.30 2zoiA1 LYS 78 HD2 -0.52 0.17 -0.01 -0.04 1.69 1.28 2zoiA1 LYS 78 HD3 -0.14 -0.05 -0.03 -0.04 1.68 1.42 2zoiA1 LYS 78 HE2 -0.13 -0.06 -0.00 -0.04 2.99 2.76 2zoiA1 LYS 78 HE3 -0.20 -0.06 0.02 -0.04 2.99 2.72 2zoiA1 PHE 79 H 0.25 0.00 -0.10 -0.55 8.34 7.93 2zoiA1 PHE 79 HA -0.00 0.08 0.41 -0.75 4.62 4.35 2zoiA1 PHE 79 HB2 0.28 0.00 0.02 -0.04 3.15 3.40 2zoiA1 PHE 79 HB2 0.28 0.00 0.02 -0.04 3.15 3.40 2zoiA1 PHE 79 HB3 0.02 0.00 0.17 -0.04 3.06 3.21 2zoiA1 PHE 79 HB3 0.02 0.00 0.17 -0.04 3.06 3.21 2zoiA1 PHE 79 HD2 0.02 0.00 -0.13 -0.04 7.28 7.13 2zoiA1 PHE 79 HD2 0.02 0.00 -0.13 -0.04 7.28 7.13 2zoiA1 PHE 79 HE2 0.04 0.00 -0.22 -0.04 7.38 7.16 2zoiA1 PHE 79 HE2 0.04 0.00 -0.22 -0.04 7.38 7.16 2zoiA1 PHE 79 HZ 0.04 0.00 -0.14 -0.04 7.32 7.18 2zoiA1 PHE 79 HZ 0.04 0.00 -0.14 -0.04 7.32 7.18 2zoiA1 LYS 80 H -0.03 0.00 -0.15 -0.55 8.42 7.69 2zoiA1 LYS 80 HA -0.24 0.09 0.25 -0.75 4.32 3.66 2zoiA1 LYS 80 HB2 -0.18 -0.03 0.04 -0.04 1.87 1.66 2zoiA1 LYS 80 HB3 -0.33 -0.02 0.06 -0.04 1.79 1.47 2zoiA1 LYS 80 HG2 -0.39 -0.10 0.01 -0.04 1.46 0.94 2zoiA1 LYS 80 HG3 -0.18 0.16 0.07 -0.04 1.46 1.47 2zoiA1 LYS 80 HD2 -0.14 0.03 -0.20 -0.04 1.69 1.34 2zoiA1 LYS 80 HD3 -0.20 -0.06 -0.05 -0.04 1.68 1.33 2zoiA1 LYS 80 HE2 -0.17 -0.07 -0.02 -0.04 2.99 2.69 2zoiA1 LYS 80 HE3 -0.12 0.07 -0.02 -0.04 2.99 2.88 2zoiA1 GLU 81 H -0.11 0.00 -0.23 -0.55 8.60 7.71 2zoiA1 GLU 81 HA -0.09 -0.02 0.53 -0.75 4.29 3.95 2zoiA1 GLU 81 HB2 -0.06 0.11 0.20 -0.04 2.09 2.30 2zoiA1 GLU 81 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.92 2zoiA1 GLU 81 HG2 -0.08 0.08 0.10 -0.04 2.34 2.40 2zoiA1 GLU 81 HG3 -0.05 -0.08 0.03 -0.04 2.34 2.20 2zoiA1 GLY 82 H -0.15 0.00 -0.25 -0.55 8.43 7.49 2zoiA1 GLY 82 HA2 -0.06 0.26 0.49 -0.51 4.01 4.20 2zoiA1 GLY 82 HA3 -0.14 -0.04 0.29 -0.51 4.01 3.60 2zoiA1 VAL 83 H -0.44 0.00 -0.20 -0.55 8.24 7.05 2zoiA1 VAL 83 HA -0.28 0.09 0.39 -0.75 4.13 3.58 2zoiA1 VAL 83 HB -0.39 0.00 0.15 -0.04 2.12 1.85 2zoiA1 VAL 83 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 2zoiA1 VAL 83 HG23 -1.44 0.03 -0.04 -0.04 0.95 -0.54 2zoiA1 ALA 84 H -0.15 0.00 -0.25 -0.55 8.40 7.45 2zoiA1 ALA 84 HA -0.05 -0.08 0.33 -0.75 4.34 3.78 2zoiA1 ALA 84 HB3 -0.07 -0.04 0.10 -0.04 1.41 1.37 2zoiA1 SER 85 H -0.06 0.00 -0.20 -0.55 8.46 7.65 2zoiA1 SER 85 HA -0.02 -0.12 0.69 -0.75 4.49 4.30 2zoiA1 SER 85 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2zoiA1 SER 85 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2zoiA1 SER 85 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2zoiA1 SER 85 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2zoiA1 GLY 86 HA2 0.07 -0.05 0.33 -0.51 4.01 3.85 2zoiA1 GLY 86 HA3 0.02 -0.07 0.62 -0.51 4.01 4.07 2zoiA1 ASN 87 HA 0.06 0.12 0.59 -0.75 4.76 4.77 2zoiA1 ASN 87 HB2 0.03 -0.09 -0.02 -0.04 2.88 2.76 2zoiA1 ASN 87 HB3 0.03 0.04 0.01 -0.04 2.79 2.82 2zoiA1 ASN 87 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 2zoiA1 ASN 87 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 2zoiA1 LEU 88 HA 0.06 0.05 0.60 -0.75 4.35 4.31 2zoiA1 LEU 88 HB2 0.06 0.19 -0.27 -0.04 1.64 1.58 2zoiA1 LEU 88 HB3 0.19 -0.07 -0.07 -0.04 1.64 1.65 2zoiA1 LEU 88 HG 0.13 0.02 -0.44 -0.04 1.64 1.31 2zoiA1 LEU 88 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2zoiA1 LEU 88 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 2zoiA1 ASN 89 H 0.08 0.00 -0.00 -0.55 8.53 8.07 2zoiA1 ASN 89 HA 0.14 0.28 0.73 -0.75 4.76 5.15 2zoiA1 ASN 89 HB2 0.10 0.16 -0.01 -0.04 2.88 3.09 2zoiA1 ASN 89 HB3 0.08 -0.07 0.12 -0.04 2.79 2.88 2zoiA1 THR 90 H 0.20 0.00 0.30 -0.55 8.28 8.23 2zoiA1 THR 90 HA 0.14 0.15 0.97 -0.75 4.39 4.89 2zoiA1 THR 90 HB 0.12 0.05 -0.15 -0.04 4.32 4.30 2zoiA1 THR 90 HG23 0.26 0.01 -0.04 -0.04 1.22 1.40 2zoiA1 MET 91 H 0.15 0.00 0.23 -0.55 8.47 8.30 2zoiA1 MET 91 HA 0.01 0.42 1.20 -0.75 4.52 5.39 2zoiA1 MET 91 HB2 -0.17 0.00 -0.07 -0.04 2.15 1.88 2zoiA1 MET 91 HB3 -0.01 -0.05 0.10 -0.04 2.03 2.03 2zoiA1 MET 91 HG2 0.03 -0.06 -0.18 -0.04 2.63 2.38 2zoiA1 MET 91 HG3 0.03 0.10 -0.07 -0.04 2.56 2.58 2zoiA1 MET 91 HE3 -0.52 0.00 -0.08 -0.04 2.10 1.46 2zoiA1 PHE 92 H -0.30 0.00 0.42 -0.55 8.34 7.91 2zoiA1 PHE 92 HA 0.04 0.06 0.80 -0.75 4.62 4.77 2zoiA1 PHE 92 HB2 0.08 0.04 0.09 -0.04 3.15 3.32 2zoiA1 PHE 92 HB3 0.04 0.06 -0.11 -0.04 3.06 3.02 2zoiA1 PHE 92 HD2 0.09 0.07 -0.36 -0.04 7.28 7.03 2zoiA1 PHE 92 HE2 -0.26 -0.04 -0.14 -0.04 7.38 6.90 2zoiA1 PHE 92 HZ -1.28 -0.06 -0.05 -0.04 7.32 5.89 2zoiA1 GLU 93 H 0.21 0.00 0.22 -0.55 8.60 8.48 2zoiA1 GLU 93 HA 0.04 0.25 1.05 -0.75 4.29 4.87 2zoiA1 GLU 93 HB2 0.09 -0.06 0.14 -0.04 2.09 2.22 2zoiA1 GLU 93 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 2zoiA1 GLU 93 HG2 -0.00 0.09 -0.01 -0.04 2.34 2.37 2zoiA1 GLU 93 HG3 0.04 -0.07 -0.00 -0.04 2.34 2.27 2zoiA1 TYR 94 H 0.09 0.00 0.42 -0.55 8.29 8.24 2zoiA1 TYR 94 HA 0.17 0.08 0.67 -0.75 4.56 4.73 2zoiA1 TYR 94 HB2 0.36 0.06 -0.43 -0.04 3.06 3.01 2zoiA1 TYR 94 HB3 0.11 -0.01 -0.18 -0.04 2.98 2.86 2zoiA1 TYR 94 HD2 0.49 0.06 -0.18 -0.04 7.15 7.48 2zoiA1 TYR 94 HE2 0.28 -0.04 -0.17 -0.04 6.85 6.88 2zoiA1 THR 95 H -0.40 0.00 0.11 -0.55 8.28 7.44 2zoiA1 THR 95 HA -0.03 0.30 0.98 -0.75 4.39 4.89 2zoiA1 THR 95 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 2zoiA1 THR 95 HG23 0.04 -0.00 -0.31 -0.04 1.22 0.90 2zoiA1 PHE 96 H 0.10 0.00 0.24 -0.55 8.34 8.12 2zoiA1 PHE 96 HA 0.18 0.04 0.78 -0.75 4.62 4.87 2zoiA1 PHE 96 HB2 0.12 0.10 0.14 -0.04 3.15 3.48 2zoiA1 PHE 96 HB3 0.12 0.01 -0.03 -0.04 3.06 3.12 2zoiA1 PHE 96 HD2 0.27 0.04 -0.23 -0.04 7.28 7.33 2zoiA1 PHE 96 HE2 0.31 -0.01 -0.18 -0.04 7.38 7.46 2zoiA1 PHE 96 HZ 0.34 0.01 -0.18 -0.04 7.32 7.46 2zoiA1 ASP 97 H 0.22 0.00 0.09 -0.55 8.40 8.17 2zoiA1 ASP 97 HA 0.12 0.30 0.66 -0.75 4.63 4.96 2zoiA1 ASP 97 HB2 0.07 0.02 0.11 -0.04 2.71 2.88 2zoiA1 ASP 97 HB3 0.09 -0.02 -0.34 -0.04 2.70 2.39 2zoiA1 TYR 98 H 0.18 0.00 0.04 -0.55 8.29 7.96 2zoiA1 TYR 98 HA -0.00 0.10 0.73 -0.75 4.56 4.64 2zoiA1 TYR 98 HB2 -0.04 -0.13 0.07 -0.04 3.06 2.92 2zoiA1 TYR 98 HB3 -0.07 0.08 0.18 -0.04 2.98 3.13 2zoiA1 TYR 98 HD2 -0.06 0.06 0.02 -0.04 7.15 7.13 2zoiA1 TYR 98 HE2 -0.05 0.03 -0.01 -0.04 6.85 6.78 2zoiA1 GLN 99 H -0.20 0.00 0.21 -0.55 8.47 7.93 2zoiA1 GLN 99 HA -0.21 -0.02 0.28 -0.75 4.36 3.66 2zoiA1 GLN 99 HB2 -0.44 0.17 -0.06 -0.04 2.15 1.78 2zoiA1 GLN 99 HB3 -0.25 -0.01 0.17 -0.04 2.02 1.89 2zoiA1 GLN 99 HG2 -1.55 -0.07 -0.08 -0.04 2.40 0.66 2zoiA1 GLN 99 HG3 -0.58 0.03 -0.02 -0.04 2.39 1.78 2zoiA1 GLN 99 HE21 -0.11 -0.03 0.02 -0.04 6.97 6.80 2zoiA1 GLN 99 HE22 -0.17 0.02 0.02 -0.04 7.69 7.52 2zoiA1 MET 100 H -0.04 0.00 -0.36 -0.55 8.47 7.53 2zoiA1 MET 100 HA -0.01 0.06 0.58 -0.75 4.52 4.39 2zoiA1 MET 100 HB2 0.05 0.05 -0.03 -0.04 2.15 2.17 2zoiA1 MET 100 HB3 0.01 0.18 -0.33 -0.04 2.03 1.85 2zoiA1 MET 100 HG2 0.06 -0.24 -0.72 -0.04 2.63 1.69 2zoiA1 MET 100 HG3 0.09 0.21 -0.64 -0.04 2.56 2.18 2zoiA1 MET 100 HE3 0.20 0.04 -0.07 -0.04 2.10 2.23 2zoiA1 THR 101 H 0.02 0.00 0.07 -0.55 8.28 7.82 2zoiA1 THR 101 HA 0.02 0.05 0.54 -0.75 4.39 4.25 2zoiA1 THR 101 HB 0.03 0.03 0.09 -0.04 4.32 4.43 2zoiA1 THR 101 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2zoiA1 PRO 102 HA 0.08 0.24 0.43 -0.51 4.44 4.68 2zoiA1 PRO 102 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 2zoiA1 PRO 102 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 2zoiA1 PRO 102 HG2 0.03 -0.03 0.10 -0.04 2.03 2.08 2zoiA1 PRO 102 HG3 0.04 0.07 0.12 -0.04 2.03 2.22 2zoiA1 PRO 102 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2zoiA1 PRO 102 HD3 0.03 0.19 0.31 -0.04 3.65 4.13 2zoiA1 THR 103 H 0.11 0.00 0.29 -0.55 8.28 8.13 2zoiA1 THR 103 HA 0.03 0.10 0.94 -0.75 4.39 4.71 2zoiA1 THR 103 HB 0.14 -0.07 0.15 -0.04 4.32 4.50 2zoiA1 THR 103 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 2zoiA1 LYS 104 H -0.01 0.00 0.19 -0.55 8.42 8.05 2zoiA1 LYS 104 HA -0.06 0.19 0.97 -0.75 4.32 4.67 2zoiA1 LYS 104 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.87 2zoiA1 LYS 104 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 2zoiA1 LYS 104 HG2 -0.03 0.06 -0.01 -0.04 1.46 1.45 2zoiA1 LYS 104 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2zoiA1 LYS 104 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2zoiA1 LYS 104 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2zoiA1 LYS 104 HE2 0.01 0.01 -0.07 -0.04 2.99 2.91 2zoiA1 LYS 104 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2zoiA1 VAL 105 H -0.13 0.00 0.48 -0.55 8.24 8.05 2zoiA1 VAL 105 HA -0.11 0.15 1.03 -0.75 4.13 4.44 2zoiA1 VAL 105 HB -0.15 0.09 0.02 -0.04 2.12 2.04 2zoiA1 VAL 105 HG13 -0.14 -0.01 -0.37 -0.04 0.97 0.41 2zoiA1 VAL 105 HG23 -0.70 -0.00 -0.18 -0.04 0.95 0.03 2zoiA1 LYS 106 H -0.13 0.00 0.34 -0.55 8.42 8.07 2zoiA1 LYS 106 HA -0.07 0.14 0.90 -0.75 4.32 4.55 2zoiA1 LYS 106 HB2 -0.12 -0.04 -0.01 -0.04 1.87 1.66 2zoiA1 LYS 106 HB3 -0.30 -0.02 0.06 -0.04 1.79 1.49 2zoiA1 LYS 106 HG2 0.16 0.02 -0.24 -0.04 1.46 1.36 2zoiA1 LYS 106 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 2zoiA1 LYS 106 HD2 -0.02 0.01 -0.12 -0.04 1.69 1.53 2zoiA1 LYS 106 HD3 0.04 0.00 -0.12 -0.04 1.68 1.57 2zoiA1 LYS 106 HE2 -0.08 -0.01 -0.09 -0.04 2.99 2.77 2zoiA1 LYS 106 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 2zoiA1 VAL 107 H -0.21 0.00 0.34 -0.55 8.24 7.82 2zoiA1 VAL 107 HA 0.07 0.37 1.04 -0.75 4.13 4.85 2zoiA1 VAL 107 HB -1.23 0.03 0.09 -0.04 2.12 0.97 2zoiA1 VAL 107 HG13 -0.36 -0.00 -0.18 -0.04 0.97 0.38 2zoiA1 VAL 107 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2zoiA1 HIS 108 H 0.18 0.00 0.32 -0.55 8.41 8.36 2zoiA1 HIS 108 HA -0.08 0.29 1.15 -0.75 4.63 5.24 2zoiA1 HIS 108 HB2 -0.27 -0.05 -0.07 -0.04 3.26 2.82 2zoiA1 HIS 108 HB3 -0.17 -0.06 0.13 -0.04 3.20 3.05 2zoiA1 HIS 108 HD2 0.01 0.23 -0.12 -0.04 6.97 7.04 2zoiA1 HIS 108 HE1 -0.13 0.05 -0.14 -0.04 7.75 7.49 2zoiA1 MET 109 H 0.13 0.00 0.32 -0.55 8.47 8.38 2zoiA1 MET 109 HA -0.06 0.37 1.12 -0.75 4.52 5.21 2zoiA1 MET 109 HB2 0.16 -0.07 0.11 -0.04 2.15 2.31 2zoiA1 MET 109 HB3 0.19 0.07 -0.06 -0.04 2.03 2.19 2zoiA1 MET 109 HG2 0.08 0.07 0.03 -0.04 2.63 2.77 2zoiA1 MET 109 HG3 -0.02 -0.08 -0.14 -0.04 2.56 2.28 2zoiA1 MET 109 HE3 0.25 0.01 -0.10 -0.04 2.10 2.22 2zoiA1 LYS 110 H -0.00 0.00 0.27 -0.55 8.42 8.13 2zoiA1 LYS 110 HA 0.07 0.37 0.80 -0.75 4.32 4.81 2zoiA1 LYS 110 HB2 -0.33 -0.11 -0.29 -0.04 1.87 1.10 2zoiA1 LYS 110 HB3 0.08 -0.06 -0.08 -0.04 1.79 1.69 2zoiA1 LYS 110 HG2 0.10 0.28 0.00 -0.04 1.46 1.80 2zoiA1 LYS 110 HG3 0.08 0.11 0.27 -0.04 1.46 1.88 2zoiA1 LYS 110 HD2 0.08 -0.09 -0.05 -0.04 1.69 1.59 2zoiA1 LYS 110 HD3 0.07 -0.11 -0.05 -0.04 1.68 1.55 2zoiA1 LYS 110 HE2 0.07 0.09 0.04 -0.04 2.99 3.15 2zoiA1 LYS 110 HE3 0.10 -0.03 0.05 -0.04 2.99 3.07 2zoiA1 LYS 111 H 0.10 0.00 0.30 -0.55 8.42 8.27 2zoiA1 LYS 111 HA -0.17 -0.02 0.62 -0.75 4.32 3.99 2zoiA1 LYS 111 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 2zoiA1 LYS 111 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.81 2zoiA1 LYS 111 HG2 -0.20 0.27 -0.03 -0.04 1.46 1.46 2zoiA1 LYS 111 HG3 -0.70 -0.01 0.09 -0.04 1.46 0.80 2zoiA1 LYS 111 HD2 0.06 -0.05 -0.35 -0.04 1.69 1.31 2zoiA1 LYS 111 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 2zoiA1 LYS 111 HE2 -0.13 -0.05 0.02 -0.04 2.99 2.79 2zoiA1 LYS 111 HE3 -0.01 0.05 0.08 -0.04 2.99 3.07 2zoiA1 ALA 112 H -0.36 0.00 0.29 -0.55 8.40 7.78 2zoiA1 ALA 112 HA 0.33 -0.04 0.56 -0.75 4.34 4.44 2zoiA1 ALA 112 HB3 -0.32 0.01 -0.07 -0.04 1.41 0.99 2zoiA1 LEU 113 H 0.18 0.00 0.10 -0.55 8.37 8.10 2zoiA1 LEU 113 HA 0.02 0.01 0.58 -0.75 4.35 4.21 2zoiA1 LEU 113 HB2 0.10 0.05 0.11 -0.04 1.64 1.86 2zoiA1 LEU 113 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 2zoiA1 LEU 113 HG 0.09 -0.05 -0.20 -0.04 1.64 1.44 2zoiA1 LEU 113 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 2zoiA1 LEU 113 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 2zoiA1 SER 114 HA -0.03 0.06 0.49 -0.75 4.49 4.26 2zoiA1 SER 114 HB2 -0.09 -0.07 0.04 -0.04 3.95 3.78 2zoiA1 SER 114 HB3 -0.05 -0.00 -0.03 -0.04 3.93 3.80 2zoiA1 GLY 115 HA2 -0.07 0.06 0.20 -0.51 4.01 3.69 2zoiA1 GLY 115 HA3 -0.04 -0.13 0.35 -0.51 4.01 3.68 2zoiA1 ASP 116 HA -0.05 0.54 1.38 -0.75 4.63 5.75 2zoiA1 ASP 116 HB2 0.02 0.03 -0.09 -0.04 2.71 2.62 2zoiA1 ASP 116 HB3 0.01 -0.10 0.17 -0.04 2.70 2.74 2zoiA1 SER 117 H -0.31 0.00 -0.36 -0.55 8.46 7.24 2zoiA1 SER 117 HA -0.05 0.17 1.03 -0.75 4.49 4.89 2zoiA1 SER 117 HB2 -0.36 0.00 0.05 -0.04 3.95 3.60 2zoiA1 SER 117 HB2 -0.36 0.00 0.05 -0.04 3.95 3.60 2zoiA1 SER 117 HB3 -0.16 0.00 -0.19 -0.04 3.93 3.54 2zoiA1 SER 117 HB3 -0.16 0.00 -0.19 -0.04 3.93 3.54 2zoiA1 TYR 118 H -0.10 0.00 0.35 -0.55 8.29 7.98 2zoiA1 TYR 118 HA -0.10 0.12 0.93 -0.75 4.56 4.77 2zoiA1 TYR 118 HB2 0.30 0.00 -0.07 -0.04 3.06 3.24 2zoiA1 TYR 118 HB2 0.30 0.00 -0.07 -0.04 3.06 3.24 2zoiA1 TYR 118 HB3 0.14 0.00 -0.12 -0.04 2.98 2.96 2zoiA1 TYR 118 HB3 0.14 0.00 -0.12 -0.04 2.98 2.96 2zoiA1 TYR 118 HD2 0.02 0.00 -0.35 -0.04 7.15 6.78 2zoiA1 TYR 118 HD2 0.02 0.00 -0.35 -0.04 7.15 6.78 2zoiA1 TYR 118 HE2 -0.07 0.00 -0.28 -0.04 6.85 6.47 2zoiA1 TYR 118 HE2 -0.07 0.00 -0.28 -0.04 6.85 6.47 2zoiA1 TRP 119 H 0.08 0.00 0.30 -0.55 7.97 7.81 2zoiA1 TRP 119 HA -0.24 0.25 1.07 -0.75 4.62 4.93 2zoiA1 TRP 119 HB2 -0.49 0.04 0.10 -0.04 3.23 2.85 2zoiA1 TRP 119 HB3 -1.52 -0.05 -0.09 -0.04 3.23 1.53 2zoiA1 TRP 119 HD1 -0.02 0.14 -0.23 -0.04 7.22 7.08 2zoiA1 TRP 119 HE1 0.04 0.00 -0.03 -0.04 10.20 10.16 2zoiA1 TRP 119 HE3 -0.16 0.02 -0.21 -0.04 7.59 7.20 2zoiA1 TRP 119 HZ2 0.05 0.15 -0.17 -0.04 7.44 7.43 2zoiA1 TRP 119 HZ3 0.06 -0.09 -0.27 -0.04 7.13 6.79 2zoiA1 TRP 119 HH2 0.06 0.12 -0.12 -0.04 7.19 7.21 2zoiA1 VAL 120 H -0.10 0.00 0.39 -0.55 8.24 7.98 2zoiA1 VAL 120 HA -0.13 0.23 0.90 -0.75 4.13 4.37 2zoiA1 VAL 120 HB -0.16 -0.07 0.13 -0.04 2.12 1.98 2zoiA1 VAL 120 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2zoiA1 VAL 120 HG23 -0.10 0.00 -0.20 -0.04 0.95 0.61 2zoiA1 PHE 121 H -0.07 0.00 0.32 -0.55 8.34 8.04 2zoiA1 PHE 121 HA 0.21 0.34 1.05 -0.75 4.62 5.47 2zoiA1 PHE 121 HB2 -0.20 -0.08 0.15 -0.04 3.15 2.97 2zoiA1 PHE 121 HB3 -0.10 0.00 0.04 -0.04 3.06 2.96 2zoiA1 PHE 121 HD2 -0.11 0.05 -0.02 -0.04 7.28 7.15 2zoiA1 PHE 121 HE2 -0.48 0.03 -0.13 -0.04 7.38 6.76 2zoiA1 PHE 121 HZ -1.17 0.06 -0.16 -0.04 7.32 6.01 2zoiA1 VAL 122 H 0.48 0.00 0.27 -0.55 8.24 8.44 2zoiA1 VAL 122 HA 0.24 0.37 1.08 -0.75 4.13 5.06 2zoiA1 VAL 122 HB 0.24 -0.11 0.02 -0.04 2.12 2.23 2zoiA1 VAL 122 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 2zoiA1 VAL 122 HG23 0.33 0.01 -0.36 -0.04 0.95 0.89 2zoiA1 LYS 123 H -0.11 0.00 0.37 -0.55 8.42 8.13 2zoiA1 LYS 123 HA -0.02 0.12 0.79 -0.75 4.32 4.46 2zoiA1 LYS 123 HB2 -0.86 0.00 -0.11 -0.04 1.87 0.87 2zoiA1 LYS 123 HB2 -0.86 0.00 -0.11 -0.04 1.87 0.87 2zoiA1 LYS 123 HB3 -0.64 0.00 0.04 -0.04 1.79 1.15 2zoiA1 LYS 123 HB3 -0.64 0.00 0.04 -0.04 1.79 1.15 2zoiA1 LYS 123 HG2 -0.38 0.00 0.01 -0.04 1.46 1.05 2zoiA1 LYS 123 HG2 -0.38 0.00 0.01 -0.04 1.46 1.05 2zoiA1 LYS 123 HG3 -0.17 0.00 0.13 -0.04 1.46 1.37 2zoiA1 LYS 123 HG3 -0.17 0.00 0.13 -0.04 1.46 1.37 2zoiA1 LYS 123 HD2 0.01 0.03 0.22 -0.04 1.69 1.92 2zoiA1 LYS 123 HD2 0.01 0.03 0.22 -0.04 1.69 1.92 2zoiA1 LYS 123 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 2zoiA1 LYS 123 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 2zoiA1 LYS 123 HE2 -0.06 -0.06 0.05 -0.04 2.99 2.87 2zoiA1 LYS 123 HE2 -0.06 -0.06 0.05 -0.04 2.99 2.87 2zoiA1 LYS 123 HE3 -0.03 -0.03 0.11 -0.04 2.99 3.00 2zoiA1 LYS 123 HE3 -0.03 -0.03 0.11 -0.04 2.99 3.00 2zoiA1 ARG 124 H -0.05 0.00 0.19 -0.55 8.46 8.05 2zoiA1 ARG 124 HA -0.06 0.17 0.72 -0.75 4.34 4.42 2zoiA1 ARG 124 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 2zoiA1 ARG 124 HB3 -0.02 0.07 0.07 -0.04 1.80 1.87 2zoiA1 ARG 124 HG2 0.01 0.07 0.06 -0.04 1.67 1.76 2zoiA1 ARG 124 HG3 0.01 -0.06 0.07 -0.04 1.67 1.66 2zoiA1 ARG 124 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 2zoiA1 ARG 124 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2zoiA1 VAL 125 H -0.06 0.00 0.16 -0.55 8.24 7.80 2zoiA1 VAL 125 HA -0.07 0.24 0.66 -0.75 4.13 4.21 2zoiA1 VAL 125 HB -0.05 -0.01 -0.00 -0.04 2.12 2.02 2zoiA1 VAL 125 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.57 2zoiA1 VAL 125 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69