============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 9 0.840 14.161 16.163 87.930 -99.200 -91.000 TYR 47 0.840 10.115 11.963 67.347 -99.200 -91.000 TYR 60 0.840 4.764 3.208 85.821 -99.200 -91.000 PHE 64 1.000 10.408 12.574 78.938 -99.200 -91.000 PHE 65 1.000 10.607 18.342 84.409 -99.200 -91.000 TYR 107 0.840 26.080 23.743 88.220 -99.200 -91.000 TYR 122 0.840 12.656 21.922 87.710 -99.200 -91.000 PHE 129 1.000 26.450 15.488 100.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xi3A1 ASN 2 HA 0.02 0.06 0.19 -0.75 4.76 4.27 1xi3A1 ASN 2 HB2 0.03 -0.07 0.17 -0.04 2.88 2.97 1xi3A1 ASN 2 HB3 0.03 0.05 0.04 -0.04 2.79 2.86 1xi3A1 ASN 2 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1xi3A1 ASN 2 HD22 0.02 -0.01 0.05 -0.04 7.74 7.77 1xi3A1 LEU 3 H 0.04 0.16 0.09 -0.55 8.37 8.11 1xi3A1 LEU 3 HA 0.05 0.07 0.56 -0.75 4.35 4.28 1xi3A1 LEU 3 HB2 0.08 0.03 0.10 -0.04 1.64 1.80 1xi3A1 LEU 3 HB3 0.06 0.01 0.11 -0.04 1.64 1.77 1xi3A1 LEU 3 HG 0.03 0.01 -0.34 -0.04 1.64 1.30 1xi3A1 LEU 3 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1xi3A1 LEU 3 HD23 0.17 0.01 -0.13 -0.04 0.89 0.90 1xi3A1 ARG 4 H 0.02 0.18 -0.12 -0.55 8.46 7.99 1xi3A1 ARG 4 HA 0.00 0.00 0.23 -0.75 4.34 3.82 1xi3A1 ARG 4 HB2 0.02 -0.01 0.11 -0.04 1.90 1.97 1xi3A1 ARG 4 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 1xi3A1 ARG 4 HG2 0.01 0.07 -0.08 -0.04 1.67 1.62 1xi3A1 ARG 4 HG3 0.01 -0.09 0.06 -0.04 1.67 1.60 1xi3A1 ARG 4 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1xi3A1 ARG 4 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 1xi3A1 ASN 5 H 0.02 0.20 -0.31 -0.55 8.53 7.89 1xi3A1 ASN 5 HA 0.01 0.14 0.49 -0.75 4.76 4.64 1xi3A1 ASN 5 HB2 0.01 0.07 0.09 -0.04 2.88 3.02 1xi3A1 ASN 5 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 1xi3A1 ASN 5 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 1xi3A1 ASN 5 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1xi3A1 LYS 6 H 0.02 0.40 -0.24 -0.55 8.42 8.06 1xi3A1 LYS 6 HA 0.02 0.11 0.55 -0.75 4.32 4.25 1xi3A1 LYS 6 HB2 0.04 -0.00 0.13 -0.04 1.87 1.99 1xi3A1 LYS 6 HB3 0.04 -0.02 0.16 -0.04 1.79 1.92 1xi3A1 LEU 7 H 0.01 0.42 -0.53 -0.55 8.37 7.71 1xi3A1 LEU 7 HA 0.08 0.00 0.40 -0.75 4.35 4.09 1xi3A1 LEU 7 HB2 -0.05 0.21 -0.13 -0.04 1.64 1.64 1xi3A1 LEU 7 HB3 -0.09 -0.16 -0.13 -0.04 1.64 1.22 1xi3A1 LEU 7 HG -0.09 0.25 -0.20 -0.04 1.64 1.55 1xi3A1 LEU 7 HD13 -0.27 -0.03 -0.27 -0.04 0.93 0.31 1xi3A1 LEU 7 HD23 -0.42 -0.04 -0.26 -0.04 0.89 0.14 1xi3A1 LYS 8 H 0.03 0.32 -0.46 -0.55 8.42 7.75 1xi3A1 LYS 8 HA 0.02 0.16 0.32 -0.75 4.32 4.06 1xi3A1 LYS 8 HB2 0.02 -0.10 0.06 -0.04 1.87 1.81 1xi3A1 LYS 8 HB3 0.01 0.17 0.16 -0.04 1.79 2.10 1xi3A1 LYS 8 HG2 0.02 0.13 0.14 -0.04 1.46 1.71 1xi3A1 LYS 8 HG3 0.02 -0.11 0.01 -0.04 1.46 1.34 1xi3A1 LEU 9 H 0.04 0.19 -0.11 -0.55 8.37 7.94 1xi3A1 LEU 9 HA 0.06 0.19 0.93 -0.75 4.35 4.78 1xi3A1 LEU 9 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 1xi3A1 LEU 9 HB3 0.02 0.02 0.20 -0.04 1.64 1.84 1xi3A1 LEU 9 HG 0.03 -0.09 -0.24 -0.04 1.64 1.30 1xi3A1 LEU 9 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1xi3A1 LEU 9 HD23 0.01 0.00 -0.21 -0.04 0.89 0.66 1xi3A1 TYR 10 H 0.16 0.72 0.19 -0.55 8.29 8.80 1xi3A1 TYR 10 HA 0.02 0.18 0.57 -0.75 4.56 4.57 1xi3A1 TYR 10 HB2 -0.05 0.22 -0.20 -0.04 3.06 2.98 1xi3A1 TYR 10 HB3 -0.02 -0.08 0.03 -0.04 2.98 2.86 1xi3A1 TYR 10 HD2 -0.10 0.01 -0.34 -0.04 7.15 6.68 1xi3A1 TYR 10 HE2 -0.44 -0.04 -0.31 -0.04 6.85 6.03 1xi3A1 VAL 11 H -0.06 0.75 0.36 -0.55 8.24 8.74 1xi3A1 VAL 11 HA 0.09 0.14 0.97 -0.75 4.13 4.58 1xi3A1 VAL 11 HB -0.01 0.08 0.13 -0.04 2.12 2.27 1xi3A1 VAL 11 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1xi3A1 VAL 11 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 1xi3A1 ILE 12 H 0.09 0.55 0.37 -0.55 8.25 8.71 1xi3A1 ILE 12 HA 0.10 0.18 0.93 -0.75 4.18 4.63 1xi3A1 ILE 12 HB 0.10 -0.06 0.03 -0.04 1.89 1.92 1xi3A1 ILE 12 HG12 0.32 0.00 -0.24 -0.04 1.49 1.54 1xi3A1 ILE 12 HG13 0.30 0.01 -0.37 -0.04 1.21 1.12 1xi3A1 ILE 12 HG23 0.10 0.06 -0.09 -0.04 0.93 0.96 1xi3A1 ILE 12 HD13 0.11 -0.02 -0.20 -0.04 0.88 0.73 1xi3A1 THR 13 H 0.08 0.54 0.37 -0.55 8.28 8.73 1xi3A1 THR 13 HA 0.04 0.09 0.44 -0.75 4.39 4.21 1xi3A1 THR 13 HB 0.04 -0.06 0.07 -0.04 4.32 4.33 1xi3A1 THR 13 HG23 0.06 0.06 0.02 -0.04 1.22 1.32 1xi3A1 ASP 14 H 0.03 0.23 0.04 -0.55 8.40 8.15 1xi3A1 ASP 14 HA 0.03 0.12 0.51 -0.75 4.63 4.54 1xi3A1 ASP 14 HB2 0.04 0.18 -0.04 -0.04 2.71 2.84 1xi3A1 ASP 14 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 1xi3A1 ARG 15 H 0.03 0.21 0.13 -0.55 8.46 8.27 1xi3A1 ARG 15 HA 0.02 0.41 0.42 -0.75 4.34 4.44 1xi3A1 ARG 15 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1xi3A1 ARG 15 HB3 0.02 -0.08 0.15 -0.04 1.80 1.85 1xi3A1 ARG 15 HG2 0.02 -0.05 0.11 -0.04 1.67 1.72 1xi3A1 ARG 15 HG3 0.02 0.08 -0.18 -0.04 1.67 1.54 1xi3A1 ARG 15 HD2 0.02 0.08 -0.00 -0.04 3.22 3.28 1xi3A1 ARG 15 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 1xi3A1 ARG 16 H 0.02 -0.01 -0.36 -0.55 8.46 7.56 1xi3A1 ARG 16 HA 0.01 0.13 0.58 -0.75 4.34 4.31 1xi3A1 ARG 16 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 1xi3A1 ARG 16 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1xi3A1 ARG 16 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 1xi3A1 ARG 16 HG3 0.02 -0.11 0.01 -0.04 1.67 1.55 1xi3A1 ARG 16 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1xi3A1 ARG 16 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1xi3A1 LEU 17 H 0.02 0.36 -0.23 -0.55 8.37 7.97 1xi3A1 LEU 17 HA 0.01 0.17 0.81 -0.75 4.35 4.59 1xi3A1 LEU 17 HB2 0.01 0.01 0.06 -0.04 1.64 1.69 1xi3A1 LEU 17 HB3 0.01 0.19 -0.13 -0.04 1.64 1.67 1xi3A1 LEU 17 HG 0.02 -0.14 -0.17 -0.04 1.64 1.31 1xi3A1 LEU 17 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.69 1xi3A1 LEU 17 HD23 0.01 0.04 -0.10 -0.04 0.89 0.79 1xi3A1 LYS 18 H 0.01 0.42 0.26 -0.55 8.42 8.56 1xi3A1 LYS 18 HA 0.01 0.20 0.78 -0.75 4.32 4.55 1xi3A1 LYS 18 HB2 0.01 -0.13 0.01 -0.04 1.87 1.72 1xi3A1 LYS 18 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.72 1xi3A1 PRO 19 HA 0.01 0.07 0.58 -0.51 4.44 4.59 1xi3A1 PRO 19 HB2 -0.00 -0.15 -0.02 -0.04 2.28 2.08 1xi3A1 PRO 19 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1xi3A1 PRO 19 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1xi3A1 PRO 19 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 1xi3A1 PRO 19 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 1xi3A1 PRO 19 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 1xi3A1 GLU 20 H 0.01 0.15 0.18 -0.55 8.60 8.39 1xi3A1 GLU 20 HA 0.01 0.10 0.07 -0.75 4.29 3.72 1xi3A1 GLU 20 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1xi3A1 GLU 20 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 1xi3A1 GLU 20 HG2 0.05 0.02 -0.00 -0.04 2.34 2.36 1xi3A1 GLU 20 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1xi3A1 VAL 21 H -0.01 0.08 0.00 -0.55 8.24 7.76 1xi3A1 VAL 21 HA -0.04 0.13 0.24 -0.75 4.13 3.71 1xi3A1 VAL 21 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1xi3A1 VAL 21 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.82 1xi3A1 VAL 21 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 1xi3A1 GLU 22 H -0.01 0.04 -0.17 -0.55 8.60 7.91 1xi3A1 GLU 22 HA -0.02 0.10 0.40 -0.75 4.29 4.02 1xi3A1 SER 23 H -0.02 0.39 -0.26 -0.55 8.46 8.03 1xi3A1 SER 23 HA -0.02 0.02 0.35 -0.75 4.49 4.09 1xi3A1 SER 23 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 1xi3A1 SER 23 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.91 1xi3A1 VAL 24 H -0.03 0.64 -0.10 -0.55 8.24 8.19 1xi3A1 VAL 24 HA -0.06 0.01 0.38 -0.75 4.13 3.71 1xi3A1 VAL 24 HB -0.07 0.08 0.10 -0.04 2.12 2.19 1xi3A1 VAL 24 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 1xi3A1 VAL 24 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1xi3A1 ARG 25 H -0.06 0.46 -0.20 -0.55 8.46 8.11 1xi3A1 ARG 25 HA -0.15 0.07 0.39 -0.75 4.34 3.90 1xi3A1 ARG 25 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 1xi3A1 ARG 25 HB3 -0.03 0.08 0.14 -0.04 1.80 1.94 1xi3A1 ARG 25 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.40 1xi3A1 ARG 25 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1xi3A1 GLU 26 H -0.06 0.37 -0.18 -0.55 8.60 8.19 1xi3A1 GLU 26 HA -0.05 0.04 0.43 -0.75 4.29 3.95 1xi3A1 GLU 26 HB2 -0.04 0.14 0.11 -0.04 2.09 2.26 1xi3A1 GLU 26 HB3 -0.03 -0.23 -0.03 -0.04 1.99 1.66 1xi3A1 GLU 26 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 1xi3A1 GLU 26 HG3 -0.02 0.00 0.09 -0.04 2.34 2.36 1xi3A1 ALA 27 H -0.08 0.60 -0.15 -0.55 8.40 8.23 1xi3A1 ALA 27 HA -0.06 0.00 0.37 -0.75 4.34 3.90 1xi3A1 ALA 27 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 1xi3A1 LEU 28 H -0.23 0.67 -0.14 -0.55 8.37 8.13 1xi3A1 LEU 28 HA -0.25 0.11 0.50 -0.75 4.35 3.96 1xi3A1 LEU 28 HB2 -0.75 0.06 0.14 -0.04 1.64 1.05 1xi3A1 LEU 28 HB3 -1.39 0.04 -0.03 -0.04 1.64 0.22 1xi3A1 LEU 28 HG -0.22 -0.05 -0.04 -0.04 1.64 1.29 1xi3A1 LEU 28 HD13 -0.18 -0.01 -0.27 -0.04 0.93 0.43 1xi3A1 LEU 28 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 1xi3A1 GLU 29 H -0.32 0.60 -0.05 -0.55 8.60 8.29 1xi3A1 GLU 29 HA 0.04 0.06 0.47 -0.75 4.29 4.11 1xi3A1 GLU 29 HB2 -0.06 0.03 0.20 -0.04 2.09 2.22 1xi3A1 GLU 29 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 1xi3A1 GLU 29 HG2 -0.01 0.13 0.06 -0.04 2.34 2.48 1xi3A1 GLU 29 HG3 0.03 -0.12 -0.01 -0.04 2.34 2.20 1xi3A1 GLY 30 H -0.08 0.33 -0.38 -0.55 8.43 7.75 1xi3A1 GLY 30 HA2 -0.01 0.00 0.49 -0.51 4.01 3.98 1xi3A1 GLY 30 HA3 -0.03 -0.06 0.37 -0.51 4.01 3.78 1xi3A1 GLY 31 H -0.06 0.40 -0.36 -0.55 8.43 7.87 1xi3A1 GLY 31 HA2 0.01 0.10 0.20 -0.51 4.01 3.81 1xi3A1 GLY 31 HA3 0.00 0.07 0.68 -0.51 4.01 4.25 1xi3A1 ALA 32 H -0.05 0.41 0.07 -0.55 8.40 8.28 1xi3A1 ALA 32 HA -0.01 -0.00 0.54 -0.75 4.34 4.11 1xi3A1 ALA 32 HB3 -0.05 -0.03 -0.07 -0.04 1.41 1.21 1xi3A1 THR 33 H 0.00 0.42 0.40 -0.55 8.28 8.56 1xi3A1 THR 33 HA 0.01 0.27 0.96 -0.75 4.39 4.87 1xi3A1 THR 33 HB 0.02 0.00 0.23 -0.04 4.32 4.53 1xi3A1 THR 33 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1xi3A1 ALA 34 H -0.04 0.30 0.27 -0.55 8.40 8.38 1xi3A1 ALA 34 HA -0.03 0.26 0.75 -0.75 4.34 4.56 1xi3A1 ALA 34 HB3 -0.11 0.01 -0.14 -0.04 1.41 1.14 1xi3A1 ILE 35 H -0.01 0.72 0.25 -0.55 8.25 8.67 1xi3A1 ILE 35 HA -0.07 0.31 1.01 -0.75 4.18 4.67 1xi3A1 ILE 35 HB 0.13 0.05 0.10 -0.04 1.89 2.13 1xi3A1 ILE 35 HG12 -0.05 0.06 -0.39 -0.04 1.49 1.07 1xi3A1 ILE 35 HG13 -0.07 -0.02 -0.12 -0.04 1.21 0.95 1xi3A1 ILE 35 HG23 0.09 -0.05 -0.18 -0.04 0.93 0.75 1xi3A1 ILE 35 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.73 1xi3A1 GLN 36 H 0.01 0.62 0.28 -0.55 8.47 8.84 1xi3A1 GLN 36 HA 0.11 0.37 0.94 -0.75 4.36 5.03 1xi3A1 GLN 36 HB2 0.21 0.05 -0.23 -0.04 2.15 2.13 1xi3A1 GLN 36 HB3 0.21 -0.06 -0.05 -0.04 2.02 2.08 1xi3A1 GLN 36 HG2 0.12 -0.03 -0.54 -0.04 2.40 1.92 1xi3A1 GLN 36 HG3 0.19 -0.02 -0.44 -0.04 2.39 2.08 1xi3A1 GLN 36 HE21 0.13 -0.01 -0.22 -0.04 6.97 6.83 1xi3A1 GLN 36 HE22 0.37 0.06 -0.28 -0.04 7.69 7.80 1xi3A1 MET 37 H 0.07 0.70 0.28 -0.55 8.47 8.98 1xi3A1 MET 37 HA 0.14 0.01 0.78 -0.75 4.52 4.70 1xi3A1 MET 37 HB2 0.42 0.08 0.06 -0.04 2.15 2.67 1xi3A1 MET 37 HB3 0.09 0.02 0.22 -0.04 2.03 2.31 1xi3A1 MET 37 HG2 0.09 -0.07 -0.25 -0.04 2.63 2.37 1xi3A1 MET 37 HG3 0.12 -0.05 -0.05 -0.04 2.56 2.54 1xi3A1 MET 37 HE3 0.10 -0.01 -0.00 -0.04 2.10 2.14 1xi3A1 ARG 38 H 0.08 0.20 0.09 -0.55 8.46 8.27 1xi3A1 ARG 38 HA 0.06 0.12 0.87 -0.75 4.34 4.64 1xi3A1 ARG 38 HB2 0.08 -0.01 -0.18 -0.04 1.90 1.75 1xi3A1 ARG 38 HB3 0.06 0.16 0.15 -0.04 1.80 2.13 1xi3A1 ARG 38 HG2 0.05 -0.03 -0.19 -0.04 1.67 1.46 1xi3A1 ARG 38 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.62 1xi3A1 ARG 38 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.15 1xi3A1 ARG 38 HD3 0.06 0.04 -0.04 -0.04 3.22 3.24 1xi3A1 ILE 39 H 0.05 0.28 0.07 -0.55 8.25 8.10 1xi3A1 ILE 39 HA 0.04 0.12 0.89 -0.75 4.18 4.47 1xi3A1 ILE 39 HB 0.04 0.01 0.07 -0.04 1.89 1.97 1xi3A1 ILE 39 HG12 0.04 0.01 -0.12 -0.04 1.49 1.39 1xi3A1 ILE 39 HG13 0.06 -0.13 -0.40 -0.04 1.21 0.70 1xi3A1 ILE 39 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 1xi3A1 ILE 39 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 1xi3A1 LYS 40 H 0.03 0.17 0.09 -0.55 8.42 8.16 1xi3A1 LYS 40 HA 0.02 0.12 0.80 -0.75 4.32 4.51 1xi3A1 ASN 41 H 0.02 0.16 0.11 -0.55 8.53 8.27 1xi3A1 ASN 41 HA 0.02 0.03 0.32 -0.75 4.76 4.37 1xi3A1 ASN 41 HB2 0.02 0.14 -0.19 -0.04 2.88 2.81 1xi3A1 ASN 41 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 1xi3A1 ASN 41 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 1xi3A1 ASN 41 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1xi3A1 ALA 42 H 0.02 0.13 -0.15 -0.55 8.40 7.85 1xi3A1 ALA 42 HA 0.02 0.23 0.58 -0.75 4.34 4.42 1xi3A1 ALA 42 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1xi3A1 PRO 43 HA 0.02 0.12 0.45 -0.51 4.44 4.52 1xi3A1 PRO 43 HB2 0.03 -0.17 0.03 -0.04 2.28 2.13 1xi3A1 PRO 43 HB3 0.02 0.14 0.13 -0.04 2.02 2.27 1xi3A1 PRO 43 HG2 0.03 -0.03 0.10 -0.04 2.03 2.08 1xi3A1 PRO 43 HG3 0.02 0.15 0.09 -0.04 2.03 2.25 1xi3A1 PRO 43 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1xi3A1 PRO 43 HD3 0.02 0.25 0.13 -0.04 3.65 4.00 1xi3A1 THR 44 H 0.02 0.21 0.19 -0.55 8.28 8.16 1xi3A1 THR 44 HA 0.05 0.09 0.44 -0.75 4.39 4.21 1xi3A1 THR 44 HB 0.02 0.02 0.13 -0.04 4.32 4.44 1xi3A1 THR 44 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 1xi3A1 ARG 45 H 0.04 0.08 -0.20 -0.55 8.46 7.83 1xi3A1 ARG 45 HA 0.10 0.12 0.30 -0.75 4.34 4.11 1xi3A1 ARG 45 HB2 0.03 0.04 0.08 -0.04 1.90 2.01 1xi3A1 ARG 45 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 1xi3A1 ARG 45 HG2 0.08 -0.01 -0.21 -0.04 1.67 1.50 1xi3A1 ARG 45 HG3 0.09 0.04 0.04 -0.04 1.67 1.79 1xi3A1 ARG 45 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1xi3A1 ARG 45 HD3 0.04 0.00 -0.03 -0.04 3.22 3.18 1xi3A1 GLU 46 H 0.06 0.13 -0.30 -0.55 8.60 7.94 1xi3A1 GLU 46 HA 0.05 0.06 0.43 -0.75 4.29 4.09 1xi3A1 GLU 46 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 1xi3A1 GLU 46 HB3 0.04 0.14 0.06 -0.04 1.99 2.19 1xi3A1 GLU 46 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.04 1xi3A1 GLU 46 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xi3A1 MET 47 H 0.07 0.50 -0.13 -0.55 8.47 8.35 1xi3A1 MET 47 HA 0.06 -0.02 0.43 -0.75 4.52 4.23 1xi3A1 MET 47 HB2 0.08 0.10 0.12 -0.04 2.15 2.41 1xi3A1 MET 47 HB3 0.07 -0.03 0.03 -0.04 2.03 2.06 1xi3A1 MET 47 HG2 0.05 -0.07 -0.04 -0.04 2.63 2.52 1xi3A1 MET 47 HG3 0.05 0.17 -0.15 -0.04 2.56 2.59 1xi3A1 MET 47 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 1xi3A1 TYR 48 H 0.19 0.54 -0.27 -0.55 8.29 8.20 1xi3A1 TYR 48 HA 0.04 0.04 0.36 -0.75 4.56 4.25 1xi3A1 TYR 48 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 1xi3A1 TYR 48 HB3 0.02 0.11 0.18 -0.04 2.98 3.25 1xi3A1 TYR 48 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.05 1xi3A1 TYR 48 HE2 0.02 0.12 -0.09 -0.04 6.85 6.86 1xi3A1 GLU 49 H 0.08 0.52 -0.00 -0.55 8.60 8.66 1xi3A1 GLU 49 HA -0.27 0.07 0.40 -0.75 4.29 3.73 1xi3A1 GLU 49 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1xi3A1 GLU 49 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.91 1xi3A1 GLU 49 HG2 0.05 0.00 0.04 -0.04 2.34 2.39 1xi3A1 GLU 49 HG3 0.17 0.09 0.09 -0.04 2.34 2.64 1xi3A1 ILE 50 H -0.01 0.65 -0.06 -0.55 8.25 8.28 1xi3A1 ILE 50 HA -0.03 0.00 0.52 -0.75 4.18 3.92 1xi3A1 ILE 50 HB 0.03 0.11 0.11 -0.04 1.89 2.09 1xi3A1 ILE 50 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 1xi3A1 ILE 50 HG13 0.01 0.12 0.09 -0.04 1.21 1.39 1xi3A1 ILE 50 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.79 1xi3A1 ILE 50 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.80 1xi3A1 GLY 51 H 0.01 0.58 -0.21 -0.55 8.43 8.26 1xi3A1 GLY 51 HA2 0.20 -0.07 0.36 -0.51 4.01 4.00 1xi3A1 GLY 51 HA3 0.12 0.12 0.28 -0.51 4.01 4.02 1xi3A1 LYS 52 H -0.21 0.53 -0.19 -0.55 8.42 7.99 1xi3A1 LYS 52 HA -0.10 0.13 0.51 -0.75 4.32 4.10 1xi3A1 LYS 52 HB2 -0.27 0.07 0.17 -0.04 1.87 1.81 1xi3A1 LYS 52 HB3 -0.17 -0.03 0.03 -0.04 1.79 1.58 1xi3A1 LYS 52 HG2 -0.58 0.03 0.05 -0.04 1.46 0.91 1xi3A1 LYS 52 HG3 -0.99 -0.08 -0.02 -0.04 1.46 0.33 1xi3A1 THR 53 H -0.12 0.37 -0.16 -0.55 8.28 7.83 1xi3A1 THR 53 HA -0.09 0.05 0.47 -0.75 4.39 4.07 1xi3A1 THR 53 HB -0.08 0.04 0.19 -0.04 4.32 4.43 1xi3A1 THR 53 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 1xi3A1 LEU 54 H -0.17 0.64 -0.04 -0.55 8.37 8.26 1xi3A1 LEU 54 HA -0.27 -0.02 0.46 -0.75 4.35 3.77 1xi3A1 LEU 54 HB2 -0.56 0.09 0.04 -0.04 1.64 1.18 1xi3A1 LEU 54 HB3 -0.63 -0.03 -0.02 -0.04 1.64 0.92 1xi3A1 LEU 54 HG -0.09 0.23 0.01 -0.04 1.64 1.75 1xi3A1 LEU 54 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.82 1xi3A1 LEU 54 HD23 -0.10 -0.04 -0.16 -0.04 0.89 0.55 1xi3A1 ARG 55 H -0.33 0.58 -0.29 -0.55 8.46 7.86 1xi3A1 ARG 55 HA -0.39 -0.02 0.44 -0.75 4.34 3.62 1xi3A1 ARG 55 HB2 0.06 0.01 0.10 -0.04 1.90 2.02 1xi3A1 ARG 55 HB3 -0.08 0.09 0.22 -0.04 1.80 1.99 1xi3A1 ARG 55 HG2 0.02 0.15 0.03 -0.04 1.67 1.84 1xi3A1 ARG 55 HG3 -0.03 -0.10 -0.25 -0.04 1.67 1.24 1xi3A1 ARG 55 HD2 0.19 -0.03 -0.21 -0.04 3.22 3.12 1xi3A1 ARG 55 HD3 0.05 0.09 0.01 -0.04 3.22 3.33 1xi3A1 GLN 56 H -0.14 0.46 -0.14 -0.55 8.47 8.10 1xi3A1 GLN 56 HA -0.06 0.05 0.47 -0.75 4.36 4.06 1xi3A1 GLN 56 HB2 -0.06 0.05 0.15 -0.04 2.15 2.25 1xi3A1 GLN 56 HB3 -0.07 0.06 0.19 -0.04 2.02 2.15 1xi3A1 GLN 56 HG2 -0.04 -0.02 -0.13 -0.04 2.40 2.17 1xi3A1 GLN 56 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.35 1xi3A1 GLN 56 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1xi3A1 GLN 56 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 1xi3A1 LEU 57 H -0.12 0.52 -0.06 -0.55 8.37 8.16 1xi3A1 LEU 57 HA 0.03 0.01 0.34 -0.75 4.35 3.98 1xi3A1 LEU 57 HB2 -0.14 0.04 0.15 -0.04 1.64 1.64 1xi3A1 LEU 57 HB3 -0.05 -0.00 -0.12 -0.04 1.64 1.43 1xi3A1 LEU 57 HG -0.05 0.06 0.02 -0.04 1.64 1.63 1xi3A1 LEU 57 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1xi3A1 LEU 57 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1xi3A1 THR 58 H -0.19 0.65 -0.14 -0.55 8.28 8.05 1xi3A1 THR 58 HA -0.02 -0.01 0.34 -0.75 4.39 3.96 1xi3A1 THR 58 HB -0.04 0.21 -0.20 -0.04 4.32 4.25 1xi3A1 THR 58 HG23 -0.17 -0.02 -0.07 -0.04 1.22 0.91 1xi3A1 ARG 59 H -0.05 0.47 -0.25 -0.55 8.46 8.08 1xi3A1 ARG 59 HA -0.01 0.03 0.44 -0.75 4.34 4.04 1xi3A1 ARG 59 HB2 -0.03 0.13 0.21 -0.04 1.90 2.16 1xi3A1 ARG 59 HB3 -0.02 -0.08 0.04 -0.04 1.80 1.70 1xi3A1 ARG 59 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 1xi3A1 ARG 59 HG3 -0.02 0.04 0.08 -0.04 1.67 1.73 1xi3A1 ARG 59 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.16 1xi3A1 ARG 59 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.09 1xi3A1 GLU 60 H 0.00 0.43 -0.24 -0.55 8.60 8.25 1xi3A1 GLU 60 HA -0.09 -0.01 0.38 -0.75 4.29 3.81 1xi3A1 GLU 60 HB2 -0.05 -0.03 0.10 -0.04 2.09 2.07 1xi3A1 GLU 60 HB3 0.02 0.17 0.13 -0.04 1.99 2.28 1xi3A1 GLU 60 HG2 -0.52 0.04 -0.15 -0.04 2.34 1.67 1xi3A1 GLU 60 HG3 -0.18 -0.05 0.06 -0.04 2.34 2.13 1xi3A1 TYR 61 H 0.17 0.36 -0.31 -0.55 8.29 7.96 1xi3A1 TYR 61 HA -0.02 0.13 0.79 -0.75 4.56 4.70 1xi3A1 TYR 61 HB2 -0.04 0.02 0.06 -0.04 3.06 3.06 1xi3A1 TYR 61 HB3 -0.03 0.06 0.11 -0.04 2.98 3.08 1xi3A1 TYR 61 HD2 -0.03 0.21 -0.05 -0.04 7.15 7.24 1xi3A1 TYR 61 HE2 -0.03 -0.05 -0.08 -0.04 6.85 6.65 1xi3A1 ASP 62 H 0.02 0.37 -0.27 -0.55 8.40 7.97 1xi3A1 ASP 62 HA 0.01 -0.01 0.33 -0.75 4.63 4.20 1xi3A1 ASP 62 HB2 0.02 0.15 -0.03 -0.04 2.71 2.81 1xi3A1 ASP 62 HB3 0.01 -0.08 0.20 -0.04 2.70 2.79 1xi3A1 ALA 63 H 0.04 0.48 -0.13 -0.55 8.40 8.24 1xi3A1 ALA 63 HA 0.01 0.29 0.94 -0.75 4.34 4.83 1xi3A1 ALA 63 HB3 0.00 -0.02 -0.18 -0.04 1.41 1.17 1xi3A1 LEU 64 H -0.00 0.54 0.31 -0.55 8.37 8.67 1xi3A1 LEU 64 HA -0.09 0.08 0.66 -0.75 4.35 4.24 1xi3A1 LEU 64 HB2 0.06 0.06 0.13 -0.04 1.64 1.84 1xi3A1 LEU 64 HB3 -0.27 -0.10 -0.05 -0.04 1.64 1.17 1xi3A1 LEU 64 HG 0.02 0.13 0.05 -0.04 1.64 1.80 1xi3A1 LEU 64 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 1xi3A1 LEU 64 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1xi3A1 PHE 65 H -0.25 0.16 0.19 -0.55 8.34 7.89 1xi3A1 PHE 65 HA -0.18 0.27 0.99 -0.75 4.62 4.95 1xi3A1 PHE 65 HB2 -0.12 0.12 -0.10 -0.04 3.15 3.02 1xi3A1 PHE 65 HB3 -0.16 -0.07 0.18 -0.04 3.06 2.97 1xi3A1 PHE 65 HD2 -0.07 0.10 -0.04 -0.04 7.28 7.23 1xi3A1 PHE 65 HE2 -0.02 -0.05 -0.10 -0.04 7.38 7.17 1xi3A1 PHE 65 HZ -0.01 -0.12 -0.05 -0.04 7.32 7.09 1xi3A1 PHE 66 H -0.07 0.78 0.39 -0.55 8.34 8.89 1xi3A1 PHE 66 HA -0.22 0.29 0.88 -0.75 4.62 4.81 1xi3A1 PHE 66 HB2 -0.02 -0.04 -0.12 -0.04 3.15 2.94 1xi3A1 PHE 66 HB3 0.05 -0.06 -0.31 -0.04 3.06 2.70 1xi3A1 PHE 66 HD2 -0.06 -0.01 -0.43 -0.04 7.28 6.74 1xi3A1 PHE 66 HE2 0.06 0.07 -0.30 -0.04 7.38 7.17 1xi3A1 PHE 66 HZ 0.00 0.07 -0.24 -0.04 7.32 7.11 1xi3A1 VAL 67 H -0.06 0.59 0.30 -0.55 8.24 8.52 1xi3A1 VAL 67 HA -0.10 0.15 1.01 -0.75 4.13 4.43 1xi3A1 VAL 67 HB -0.07 0.04 0.08 -0.04 2.12 2.13 1xi3A1 VAL 67 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1xi3A1 VAL 67 HG23 -0.30 0.00 -0.16 -0.04 0.95 0.46 1xi3A1 ASP 68 H 0.04 0.61 0.22 -0.55 8.40 8.73 1xi3A1 ASP 68 HA 0.05 0.05 0.60 -0.75 4.63 4.58 1xi3A1 ASP 68 HB2 0.07 0.01 -0.00 -0.04 2.71 2.74 1xi3A1 ASP 68 HB3 0.05 -0.07 0.20 -0.04 2.70 2.83 1xi3A1 ASP 69 H 0.02 0.85 0.34 -0.55 8.40 9.06 1xi3A1 ASP 69 HA 0.01 0.01 0.50 -0.75 4.63 4.40 1xi3A1 ASP 69 HB2 0.02 -0.04 -0.17 -0.04 2.71 2.48 1xi3A1 ASP 69 HB3 0.02 0.20 0.00 -0.04 2.70 2.88 1xi3A1 ARG 70 H 0.02 0.66 0.14 -0.55 8.46 8.73 1xi3A1 ARG 70 HA 0.02 0.01 0.18 -0.75 4.34 3.79 1xi3A1 ARG 70 HB2 0.02 0.07 0.21 -0.04 1.90 2.16 1xi3A1 ARG 70 HB3 0.03 -0.18 0.09 -0.04 1.80 1.69 1xi3A1 ARG 70 HG2 0.02 0.07 0.16 -0.04 1.67 1.88 1xi3A1 ARG 70 HG3 0.03 0.02 0.10 -0.04 1.67 1.77 1xi3A1 ARG 70 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1xi3A1 ARG 70 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1xi3A1 VAL 71 H 0.01 0.25 0.31 -0.55 8.24 8.26 1xi3A1 VAL 71 HA 0.01 0.13 0.38 -0.75 4.13 3.89 1xi3A1 VAL 71 HB 0.01 -0.06 0.13 -0.04 2.12 2.16 1xi3A1 VAL 71 HG13 0.01 0.04 -0.11 -0.04 0.97 0.87 1xi3A1 VAL 71 HG23 0.01 0.06 0.06 -0.04 0.95 1.03 1xi3A1 ASP 72 H 0.01 0.05 -0.09 -0.55 8.40 7.82 1xi3A1 ASP 72 HA 0.01 0.17 0.41 -0.75 4.63 4.47 1xi3A1 ASP 72 HB2 0.01 0.06 -0.01 -0.04 2.71 2.72 1xi3A1 ASP 72 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 1xi3A1 VAL 73 H 0.03 0.03 -0.27 -0.55 8.24 7.48 1xi3A1 VAL 73 HA 0.10 0.07 0.38 -0.75 4.13 3.92 1xi3A1 VAL 73 HB 0.04 0.11 0.09 -0.04 2.12 2.32 1xi3A1 VAL 73 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1xi3A1 VAL 73 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.95 1xi3A1 ALA 74 H 0.01 0.47 -0.14 -0.55 8.40 8.19 1xi3A1 ALA 74 HA -0.05 -0.02 0.32 -0.75 4.34 3.83 1xi3A1 ALA 74 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1xi3A1 LEU 75 H 0.02 0.57 -0.23 -0.55 8.37 8.18 1xi3A1 LEU 75 HA 0.02 0.08 0.39 -0.75 4.35 4.10 1xi3A1 LEU 75 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 1xi3A1 LEU 75 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1xi3A1 LEU 75 HG 0.02 0.05 0.04 -0.04 1.64 1.71 1xi3A1 LEU 75 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1xi3A1 LEU 75 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1xi3A1 ALA 76 H 0.07 0.49 -0.12 -0.55 8.40 8.29 1xi3A1 ALA 76 HA 0.08 0.02 0.31 -0.75 4.34 4.00 1xi3A1 ALA 76 HB3 0.12 -0.03 0.10 -0.04 1.41 1.57 1xi3A1 VAL 77 H 0.12 0.47 -0.24 -0.55 8.24 8.05 1xi3A1 VAL 77 HA 0.10 0.15 0.73 -0.75 4.13 4.35 1xi3A1 VAL 77 HB 0.09 0.02 -0.18 -0.04 2.12 2.01 1xi3A1 VAL 77 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 1xi3A1 VAL 77 HG23 0.20 0.02 -0.15 -0.04 0.95 0.98 1xi3A1 ASP 78 H 0.07 0.36 -0.42 -0.55 8.40 7.85 1xi3A1 ASP 78 HA 0.03 0.08 0.31 -0.75 4.63 4.30 1xi3A1 ASP 78 HB2 0.04 -0.04 -0.13 -0.04 2.71 2.54 1xi3A1 ASP 78 HB3 0.04 0.07 0.17 -0.04 2.70 2.94 1xi3A1 ALA 79 H 0.03 0.29 -0.10 -0.55 8.40 8.08 1xi3A1 ALA 79 HA 0.11 0.06 0.51 -0.75 4.34 4.26 1xi3A1 ALA 79 HB3 -0.27 -0.02 0.03 -0.04 1.41 1.10 1xi3A1 ASP 80 H -0.19 0.25 0.35 -0.55 8.40 8.27 1xi3A1 ASP 80 HA -0.08 0.15 0.59 -0.75 4.63 4.54 1xi3A1 ASP 80 HB2 -0.57 -0.04 0.14 -0.04 2.71 2.20 1xi3A1 ASP 80 HB3 -0.19 -0.01 0.10 -0.04 2.70 2.56 1xi3A1 GLY 81 H -0.29 0.29 0.10 -0.55 8.43 7.99 1xi3A1 GLY 81 HA2 0.09 0.08 0.59 -0.51 4.01 4.26 1xi3A1 GLY 81 HA3 0.34 0.07 0.31 -0.51 4.01 4.21 1xi3A1 VAL 82 H 0.20 0.71 0.31 -0.55 8.24 8.92 1xi3A1 VAL 82 HA 0.11 0.15 0.87 -0.75 4.13 4.51 1xi3A1 VAL 82 HB 0.03 -0.02 -0.20 -0.04 2.12 1.90 1xi3A1 VAL 82 HG13 0.03 0.01 -0.11 -0.04 0.97 0.87 1xi3A1 VAL 82 HG23 0.02 0.02 -0.33 -0.04 0.95 0.63 1xi3A1 GLN 83 H 0.08 0.46 0.17 -0.55 8.47 8.63 1xi3A1 GLN 83 HA -0.09 0.25 0.85 -0.75 4.36 4.61 1xi3A1 GLN 83 HB2 0.06 0.03 -0.16 -0.04 2.15 2.04 1xi3A1 GLN 83 HB3 0.04 -0.14 0.01 -0.04 2.02 1.89 1xi3A1 GLN 83 HG2 -0.01 -0.03 -0.22 -0.04 2.40 2.10 1xi3A1 GLN 83 HG3 -0.05 -0.01 -0.37 -0.04 2.39 1.92 1xi3A1 GLN 83 HE21 -0.26 0.01 -0.54 -0.04 6.97 6.14 1xi3A1 GLN 83 HE22 -0.15 -0.03 -0.42 -0.04 7.69 7.04 1xi3A1 LEU 84 H -0.10 0.76 0.31 -0.55 8.37 8.78 1xi3A1 LEU 84 HA -0.01 0.02 1.04 -0.75 4.35 4.64 1xi3A1 LEU 84 HB2 -0.05 0.04 0.11 -0.04 1.64 1.69 1xi3A1 LEU 84 HB3 -0.02 0.12 -0.04 -0.04 1.64 1.66 1xi3A1 LEU 84 HG -0.02 -0.04 -0.41 -0.04 1.64 1.13 1xi3A1 LEU 84 HD13 -0.02 0.05 -0.15 -0.04 0.93 0.77 1xi3A1 LEU 84 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1xi3A1 GLY 85 H 0.01 0.09 0.18 -0.55 8.43 8.16 1xi3A1 GLY 85 HA2 0.03 0.29 0.88 -0.51 4.01 4.71 1xi3A1 GLY 85 HA3 0.06 0.01 0.34 -0.51 4.01 3.91 1xi3A1 PRO 86 HA 0.01 0.11 0.36 -0.51 4.44 4.42 1xi3A1 PRO 86 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 1xi3A1 PRO 86 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1xi3A1 PRO 86 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1xi3A1 PRO 86 HG3 0.09 0.06 0.11 -0.04 2.03 2.25 1xi3A1 PRO 86 HD2 0.12 0.07 0.19 -0.04 3.68 4.01 1xi3A1 PRO 86 HD3 0.17 0.31 0.26 -0.04 3.65 4.36 1xi3A1 GLU 87 H 0.01 0.02 -0.30 -0.55 8.60 7.78 1xi3A1 GLU 87 HA -0.00 0.21 0.74 -0.75 4.29 4.48 1xi3A1 GLU 87 HB2 0.00 -0.05 0.01 -0.04 2.09 2.02 1xi3A1 GLU 87 HB3 -0.00 0.01 0.15 -0.04 1.99 2.11 1xi3A1 ASP 88 H 0.01 0.49 -0.29 -0.55 8.40 8.05 1xi3A1 ASP 88 HA 0.01 0.14 0.75 -0.75 4.63 4.77 1xi3A1 ASP 88 HB2 0.00 0.14 0.14 -0.04 2.71 2.95 1xi3A1 ASP 88 HB3 0.00 -0.01 0.24 -0.04 2.70 2.89 1xi3A1 MET 89 H 0.00 0.05 0.14 -0.55 8.47 8.12 1xi3A1 MET 89 HA -0.00 0.10 0.48 -0.75 4.52 4.34 1xi3A1 PRO 90 HA -0.01 0.11 0.50 -0.51 4.44 4.53 1xi3A1 PRO 90 HB2 -0.00 -0.16 0.04 -0.04 2.28 2.12 1xi3A1 PRO 90 HB3 -0.01 0.06 0.11 -0.04 2.02 2.15 1xi3A1 PRO 90 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1xi3A1 PRO 90 HG3 -0.00 0.13 0.10 -0.04 2.03 2.21 1xi3A1 PRO 90 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1xi3A1 PRO 90 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 1xi3A1 ILE 91 H -0.01 0.18 0.13 -0.55 8.25 8.00 1xi3A1 ILE 91 HA -0.02 0.10 0.26 -0.75 4.18 3.77 1xi3A1 ILE 91 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1xi3A1 ILE 91 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.39 1xi3A1 ILE 91 HG13 -0.03 -0.05 0.05 -0.04 1.21 1.14 1xi3A1 ILE 91 HG23 -0.03 0.04 -0.30 -0.04 0.93 0.60 1xi3A1 ILE 91 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.78 1xi3A1 GLU 92 H -0.01 0.05 -0.17 -0.55 8.60 7.92 1xi3A1 GLU 92 HA -0.00 0.22 0.28 -0.75 4.29 4.03 1xi3A1 GLU 92 HB2 -0.00 0.07 0.06 -0.04 2.09 2.17 1xi3A1 GLU 92 HB3 -0.01 0.06 0.10 -0.04 1.99 2.09 1xi3A1 GLU 92 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.14 1xi3A1 GLU 92 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 1xi3A1 VAL 93 H -0.00 0.12 -0.42 -0.55 8.24 7.39 1xi3A1 VAL 93 HA -0.00 0.08 0.46 -0.75 4.13 3.92 1xi3A1 VAL 93 HB -0.00 0.11 0.06 -0.04 2.12 2.25 1xi3A1 VAL 93 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1xi3A1 VAL 93 HG23 -0.00 -0.02 -0.00 -0.04 0.95 0.89 1xi3A1 ALA 94 H -0.00 0.59 -0.12 -0.55 8.40 8.32 1xi3A1 ALA 94 HA 0.00 -0.05 0.45 -0.75 4.34 3.99 1xi3A1 ALA 94 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1xi3A1 LYS 95 H -0.00 0.52 -0.27 -0.55 8.42 8.12 1xi3A1 LYS 95 HA 0.01 0.14 0.25 -0.75 4.32 3.97 1xi3A1 LYS 95 HB2 0.00 0.05 0.07 -0.04 1.87 1.94 1xi3A1 LYS 95 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.73 1xi3A1 LYS 95 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1xi3A1 LYS 95 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.48 1xi3A1 LYS 95 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.55 1xi3A1 LYS 95 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1xi3A1 LYS 95 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 1xi3A1 LYS 95 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 1xi3A1 GLU 96 H 0.00 0.27 -0.35 -0.55 8.60 7.97 1xi3A1 GLU 96 HA 0.00 0.06 0.48 -0.75 4.29 4.07 1xi3A1 GLU 96 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 1xi3A1 GLU 96 HB3 0.00 0.07 0.17 -0.04 1.99 2.19 1xi3A1 GLU 96 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.21 1xi3A1 GLU 96 HG3 0.00 0.00 -0.15 -0.04 2.34 2.15 1xi3A1 ILE 97 H 0.00 0.42 -0.12 -0.55 8.25 8.00 1xi3A1 ILE 97 HA 0.00 0.11 0.58 -0.75 4.18 4.12 1xi3A1 ILE 97 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 1xi3A1 ILE 97 HG12 0.00 0.18 0.09 -0.04 1.49 1.73 1xi3A1 ILE 97 HG13 0.01 0.12 -0.10 -0.04 1.21 1.19 1xi3A1 ILE 97 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 1xi3A1 ILE 97 HD13 0.01 -0.06 -0.04 -0.04 0.88 0.74 1xi3A1 ALA 98 H 0.01 0.38 -0.47 -0.55 8.40 7.78 1xi3A1 ALA 98 HA 0.01 0.10 0.78 -0.75 4.34 4.47 1xi3A1 ALA 98 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 1xi3A1 PRO 99 HA 0.01 0.20 0.39 -0.51 4.44 4.53 1xi3A1 PRO 99 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1xi3A1 PRO 99 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1xi3A1 PRO 99 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 1xi3A1 PRO 99 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1xi3A1 PRO 99 HD2 0.01 0.06 -0.02 -0.04 3.68 3.69 1xi3A1 PRO 99 HD3 0.01 0.27 -0.34 -0.04 3.65 3.55 1xi3A1 ASN 100 H 0.02 0.02 -0.36 -0.55 8.53 7.66 1xi3A1 ASN 100 HA 0.02 0.21 0.86 -0.75 4.76 5.09 1xi3A1 ASN 100 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.83 1xi3A1 ASN 100 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 1xi3A1 ASN 100 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1xi3A1 ASN 100 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1xi3A1 LEU 101 H 0.02 0.29 -0.18 -0.55 8.37 7.96 1xi3A1 LEU 101 HA 0.03 0.22 0.54 -0.75 4.35 4.39 1xi3A1 LEU 101 HB2 0.03 0.10 -0.01 -0.04 1.64 1.72 1xi3A1 LEU 101 HB3 0.05 -0.07 -0.11 -0.04 1.64 1.48 1xi3A1 LEU 101 HG 0.02 -0.06 -0.09 -0.04 1.64 1.46 1xi3A1 LEU 101 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 1xi3A1 LEU 101 HD23 0.00 -0.01 -0.32 -0.04 0.89 0.52 1xi3A1 ILE 102 H 0.09 0.68 0.45 -0.55 8.25 8.92 1xi3A1 ILE 102 HA 0.12 0.10 0.69 -0.75 4.18 4.34 1xi3A1 ILE 102 HB 0.38 -0.08 -0.01 -0.04 1.89 2.14 1xi3A1 ILE 102 HG12 0.13 -0.01 0.03 -0.04 1.49 1.61 1xi3A1 ILE 102 HG13 0.09 0.19 0.13 -0.04 1.21 1.58 1xi3A1 ILE 102 HG23 0.40 -0.03 -0.25 -0.04 0.93 1.02 1xi3A1 ILE 102 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.89 1xi3A1 ILE 103 H 0.07 0.21 0.18 -0.55 8.25 8.17 1xi3A1 ILE 103 HA 0.02 0.22 0.92 -0.75 4.18 4.58 1xi3A1 ILE 103 HB -0.03 -0.04 0.20 -0.04 1.89 1.97 1xi3A1 ILE 103 HG12 0.02 0.19 -0.10 -0.04 1.49 1.56 1xi3A1 ILE 103 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.10 1xi3A1 ILE 103 HG23 -0.07 -0.03 -0.22 -0.04 0.93 0.57 1xi3A1 ILE 103 HD13 0.02 0.00 -0.27 -0.04 0.88 0.59 1xi3A1 GLY 104 H -0.17 0.67 0.33 -0.55 8.43 8.72 1xi3A1 GLY 104 HA2 -1.23 0.28 0.92 -0.51 4.01 3.47 1xi3A1 GLY 104 HA3 -1.21 -0.05 0.21 -0.51 4.01 2.45 1xi3A1 ALA 105 H -0.46 0.59 0.30 -0.55 8.40 8.27 1xi3A1 ALA 105 HA -0.16 0.30 1.05 -0.75 4.34 4.78 1xi3A1 ALA 105 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 1xi3A1 SER 106 H -0.10 0.61 0.20 -0.55 8.46 8.62 1xi3A1 SER 106 HA -0.23 0.20 0.68 -0.75 4.49 4.39 1xi3A1 SER 106 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 1xi3A1 SER 106 HB3 -0.14 0.04 -0.03 -0.04 3.93 3.76 1xi3A1 VAL 107 H -0.37 0.72 0.35 -0.55 8.24 8.40 1xi3A1 VAL 107 HA -0.07 0.10 0.86 -0.75 4.13 4.27 1xi3A1 VAL 107 HB -0.07 -0.16 -0.12 -0.04 2.12 1.72 1xi3A1 VAL 107 HG13 -0.09 0.05 -0.45 -0.04 0.97 0.43 1xi3A1 VAL 107 HG23 -0.14 0.03 -0.16 -0.04 0.95 0.64 1xi3A1 TYR 108 H 0.10 0.06 0.16 -0.55 8.29 8.06 1xi3A1 TYR 108 HA -0.04 0.50 0.90 -0.75 4.56 5.17 1xi3A1 TYR 108 HB2 -0.03 -0.06 0.04 -0.04 3.06 2.98 1xi3A1 TYR 108 HB3 -0.03 -0.01 0.13 -0.04 2.98 3.03 1xi3A1 TYR 108 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.04 1xi3A1 TYR 108 HE2 -0.03 0.02 -0.15 -0.04 6.85 6.65 1xi3A1 SER 109 H 0.00 0.21 0.06 -0.55 8.46 8.18 1xi3A1 SER 109 HA 0.01 0.20 0.51 -0.75 4.49 4.46 1xi3A1 SER 109 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1xi3A1 SER 109 HB3 0.04 0.24 -0.19 -0.04 3.93 3.98 1xi3A1 LEU 110 H -0.01 0.25 0.12 -0.55 8.37 8.18 1xi3A1 LEU 110 HA -0.02 0.15 0.45 -0.75 4.35 4.18 1xi3A1 LEU 110 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 1xi3A1 LEU 110 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 1xi3A1 LEU 110 HG -0.01 -0.02 -0.22 -0.04 1.64 1.34 1xi3A1 LEU 110 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.84 1xi3A1 LEU 110 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1xi3A1 GLU 111 H -0.00 0.11 -0.08 -0.55 8.60 8.08 1xi3A1 GLU 111 HA -0.01 0.14 0.40 -0.75 4.29 4.07 1xi3A1 GLU 111 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1xi3A1 GLU 111 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 1xi3A1 GLU 111 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 1xi3A1 GLU 111 HG3 -0.00 -0.00 -0.25 -0.04 2.34 2.04 1xi3A1 GLU 112 H 0.00 0.02 -0.33 -0.55 8.60 7.75 1xi3A1 GLU 112 HA -0.00 0.09 0.43 -0.75 4.29 4.06 1xi3A1 GLU 112 HB2 0.02 -0.09 0.15 -0.04 2.09 2.13 1xi3A1 GLU 112 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 1xi3A1 GLU 112 HG2 0.02 0.08 0.02 -0.04 2.34 2.43 1xi3A1 GLU 112 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1xi3A1 ALA 113 H -0.03 0.48 -0.15 -0.55 8.40 8.16 1xi3A1 ALA 113 HA -0.05 0.01 0.36 -0.75 4.34 3.90 1xi3A1 ALA 113 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1xi3A1 LEU 114 H -0.02 0.54 -0.09 -0.55 8.37 8.26 1xi3A1 LEU 114 HA -0.02 0.08 0.35 -0.75 4.35 4.01 1xi3A1 LEU 114 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1xi3A1 LEU 114 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1xi3A1 LEU 114 HG -0.02 0.06 0.04 -0.04 1.64 1.68 1xi3A1 LEU 114 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1xi3A1 LEU 114 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1xi3A1 GLU 115 H -0.02 0.48 -0.18 -0.55 8.60 8.35 1xi3A1 GLU 115 HA -0.01 0.04 0.41 -0.75 4.29 3.97 1xi3A1 GLU 115 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1xi3A1 GLU 115 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 1xi3A1 ALA 116 H -0.03 0.66 -0.09 -0.55 8.40 8.40 1xi3A1 ALA 116 HA -0.04 -0.04 0.40 -0.75 4.34 3.91 1xi3A1 ALA 116 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 1xi3A1 GLU 117 H -0.03 0.57 -0.16 -0.55 8.60 8.43 1xi3A1 GLU 117 HA -0.03 0.08 0.45 -0.75 4.29 4.04 1xi3A1 GLU 117 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 1xi3A1 GLU 117 HB3 -0.02 0.11 0.15 -0.04 1.99 2.19 1xi3A1 GLU 117 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.16 1xi3A1 GLU 117 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xi3A1 LYS 118 H -0.02 0.56 -0.16 -0.55 8.42 8.25 1xi3A1 LYS 118 HA -0.01 0.02 0.35 -0.75 4.32 3.92 1xi3A1 LYS 118 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1xi3A1 LYS 118 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 1xi3A1 LYS 118 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1xi3A1 LYS 118 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.46 1xi3A1 LYS 118 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1xi3A1 LYS 118 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1xi3A1 LYS 118 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.88 1xi3A1 LYS 118 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xi3A1 LYS 119 H -0.02 0.45 -0.22 -0.55 8.42 8.08 1xi3A1 LYS 119 HA -0.01 0.02 0.42 -0.75 4.32 4.00 1xi3A1 LYS 119 HB2 -0.02 0.08 0.08 -0.04 1.87 1.96 1xi3A1 LYS 119 HB3 -0.02 -0.17 0.07 -0.04 1.79 1.63 1xi3A1 LYS 119 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1xi3A1 LYS 119 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1xi3A1 LYS 119 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1xi3A1 LYS 119 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1xi3A1 LYS 119 HE2 -0.01 -0.14 0.02 -0.04 2.99 2.82 1xi3A1 LYS 119 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xi3A1 GLY 120 H -0.02 0.38 -0.48 -0.55 8.43 7.76 1xi3A1 GLY 120 HA2 -0.01 0.10 0.23 -0.51 4.01 3.82 1xi3A1 GLY 120 HA3 -0.01 0.06 0.59 -0.51 4.01 4.14 1xi3A1 ALA 121 H -0.04 0.39 0.06 -0.55 8.40 8.27 1xi3A1 ALA 121 HA -0.06 -0.03 0.45 -0.75 4.34 3.94 1xi3A1 ALA 121 HB3 -0.11 -0.02 -0.11 -0.04 1.41 1.13 1xi3A1 ASP 122 H -0.05 0.42 0.39 -0.55 8.40 8.62 1xi3A1 ASP 122 HA 0.04 0.17 0.80 -0.75 4.63 4.88 1xi3A1 ASP 122 HB2 0.14 -0.04 0.11 -0.04 2.71 2.89 1xi3A1 ASP 122 HB3 0.15 -0.04 0.05 -0.04 2.70 2.82 1xi3A1 TYR 123 H -0.23 0.36 0.26 -0.55 8.29 8.13 1xi3A1 TYR 123 HA -0.04 0.28 0.34 -0.75 4.56 4.38 1xi3A1 TYR 123 HB2 -0.07 0.05 -0.06 -0.04 3.06 2.93 1xi3A1 TYR 123 HB3 -0.03 0.07 -0.17 -0.04 2.98 2.81 1xi3A1 TYR 123 HD2 -0.11 0.09 -0.43 -0.04 7.15 6.66 1xi3A1 TYR 123 HE2 -0.40 -0.02 -0.37 -0.04 6.85 6.02 1xi3A1 LEU 124 H 0.07 0.67 0.24 -0.55 8.37 8.81 1xi3A1 LEU 124 HA -0.22 0.14 1.02 -0.75 4.35 4.55 1xi3A1 LEU 124 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.57 1xi3A1 LEU 124 HB3 -0.11 -0.03 -0.11 -0.04 1.64 1.35 1xi3A1 LEU 124 HG -0.05 0.10 -0.24 -0.04 1.64 1.41 1xi3A1 LEU 124 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 1xi3A1 LEU 124 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.59 1xi3A1 GLY 125 H -0.21 0.66 0.13 -0.55 8.43 8.46 1xi3A1 GLY 125 HA2 -0.14 0.32 0.80 -0.51 4.01 4.48 1xi3A1 GLY 125 HA3 -0.19 -0.10 0.24 -0.51 4.01 3.45 1xi3A1 ALA 126 H -0.13 0.67 0.09 -0.55 8.40 8.49 1xi3A1 ALA 126 HA -0.21 0.20 0.72 -0.75 4.34 4.29 1xi3A1 ALA 126 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.22 1xi3A1 GLY 127 H -0.30 0.64 0.35 -0.55 8.43 8.57 1xi3A1 GLY 127 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.70 1xi3A1 GLY 127 HA3 -0.12 0.09 0.45 -0.51 4.01 3.92 1xi3A1 SER 128 H 0.14 0.63 0.24 -0.55 8.46 8.92 1xi3A1 SER 128 HA -0.02 0.21 0.53 -0.75 4.49 4.45 1xi3A1 SER 128 HB2 0.10 0.00 0.08 -0.04 3.95 4.09 1xi3A1 SER 128 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 1xi3A1 VAL 129 H -0.10 0.58 0.41 -0.55 8.24 8.57 1xi3A1 VAL 129 HA -0.27 -0.04 0.44 -0.75 4.13 3.50 1xi3A1 VAL 129 HB -0.41 0.13 0.06 -0.04 2.12 1.86 1xi3A1 VAL 129 HG13 -0.96 -0.01 -0.20 -0.04 0.97 -0.25 1xi3A1 VAL 129 HG23 -0.17 0.05 0.04 -0.04 0.95 0.83 1xi3A1 PHE 130 H -0.02 0.50 0.01 -0.55 8.34 8.28 1xi3A1 PHE 130 HA 0.01 0.15 0.75 -0.75 4.62 4.78 1xi3A1 PHE 130 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 1xi3A1 PHE 130 HB3 0.01 0.04 0.11 -0.04 3.06 3.17 1xi3A1 PHE 130 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 1xi3A1 PHE 130 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 1xi3A1 PHE 130 HZ -0.00 0.02 -0.05 -0.04 7.32 7.24 1xi3A1 PRO 131 HA 0.07 0.05 0.39 -0.51 4.44 4.43 1xi3A1 PRO 131 HB2 0.05 0.03 0.00 -0.04 2.28 2.32 1xi3A1 PRO 131 HB3 0.05 0.06 0.06 -0.04 2.02 2.14 1xi3A1 PRO 131 HG2 0.06 0.05 0.07 -0.04 2.03 2.16 1xi3A1 PRO 131 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 1xi3A1 PRO 131 HD2 0.16 0.10 0.17 -0.04 3.68 4.06 1xi3A1 PRO 131 HD3 0.18 0.12 0.18 -0.04 3.65 4.10 1xi3A1 THR 132 H 0.05 0.14 0.06 -0.55 8.28 7.98 1xi3A1 THR 132 HA 0.05 0.20 0.71 -0.75 4.39 4.59 1xi3A1 THR 132 HB 0.05 -0.04 0.10 -0.04 4.32 4.39 1xi3A1 THR 132 HG23 0.07 0.04 -0.13 -0.04 1.22 1.16 1xi3A1 ASP 137 HA -0.14 -0.07 0.24 -0.75 4.63 3.91 1xi3A1 ASP 137 HB2 -0.21 -0.01 0.05 -0.04 2.71 2.50 1xi3A1 ASP 137 HB3 -0.30 0.00 0.07 -0.04 2.70 2.43 1xi3A1 ALA 138 H -0.09 0.11 0.06 -0.55 8.40 7.93 1xi3A1 ALA 138 HA -0.00 0.17 0.18 -0.75 4.34 3.94 1xi3A1 ALA 138 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 1xi3A1 ARG 139 H -0.15 0.06 -0.34 -0.55 8.46 7.48 1xi3A1 ARG 139 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1xi3A1 ARG 139 HB2 -0.13 -0.02 0.07 -0.04 1.90 1.78 1xi3A1 ARG 139 HB3 0.03 0.14 0.02 -0.04 1.80 1.95 1xi3A1 ARG 139 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 1xi3A1 ARG 139 HG3 -0.14 -0.11 -0.01 -0.04 1.67 1.37 1xi3A1 ARG 139 HD2 -0.03 0.08 0.00 -0.04 3.22 3.24 1xi3A1 ARG 139 HD3 -0.07 0.00 -0.00 -0.04 3.22 3.10 1xi3A1 VAL 140 H 0.02 0.18 0.21 -0.55 8.24 8.10 1xi3A1 VAL 140 HA 0.03 0.20 0.84 -0.75 4.13 4.45 1xi3A1 VAL 140 HB 0.02 -0.03 0.09 -0.04 2.12 2.15 1xi3A1 VAL 140 HG13 0.01 0.00 -0.26 -0.04 0.97 0.68 1xi3A1 VAL 140 HG23 0.04 0.05 -0.25 -0.04 0.95 0.75 1xi3A1 ILE 141 H -0.04 0.73 0.13 -0.55 8.25 8.52 1xi3A1 ILE 141 HA -0.01 0.20 0.88 -0.75 4.18 4.49 1xi3A1 ILE 141 HB -0.04 -0.12 -0.11 -0.04 1.89 1.58 1xi3A1 ILE 141 HG12 -0.08 -0.01 -0.48 -0.04 1.49 0.88 1xi3A1 ILE 141 HG13 -0.10 0.14 -0.29 -0.04 1.21 0.92 1xi3A1 ILE 141 HG23 0.01 0.02 -0.38 -0.04 0.93 0.53 1xi3A1 ILE 141 HD13 -0.09 0.02 -0.39 -0.04 0.88 0.38 1xi3A1 GLY 142 H -0.12 0.30 0.20 -0.55 8.43 8.26 1xi3A1 GLY 142 HA2 -0.19 0.30 0.49 -0.51 4.01 4.11 1xi3A1 GLY 142 HA3 -0.07 0.03 0.53 -0.51 4.01 4.00 1xi3A1 LEU 143 H -0.11 0.18 0.17 -0.55 8.37 8.06 1xi3A1 LEU 143 HA -0.13 0.11 0.51 -0.75 4.35 4.08 1xi3A1 LEU 143 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1xi3A1 LEU 143 HB3 -0.02 0.12 0.00 -0.04 1.64 1.70 1xi3A1 LEU 143 HG -0.09 -0.07 0.05 -0.04 1.64 1.50 1xi3A1 LEU 143 HD13 0.14 0.02 -0.02 -0.04 0.93 1.03 1xi3A1 LEU 143 HD23 -0.00 0.04 -0.11 -0.04 0.89 0.77 1xi3A1 GLU 144 H -0.03 0.09 -0.04 -0.55 8.60 8.07 1xi3A1 GLU 144 HA -0.02 0.13 0.48 -0.75 4.29 4.13 1xi3A1 GLU 144 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1xi3A1 GLU 144 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1xi3A1 GLU 144 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1xi3A1 GLU 144 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 1xi3A1 GLY 145 H -0.04 0.22 -0.24 -0.55 8.43 7.82 1xi3A1 GLY 145 HA2 -0.03 0.00 0.46 -0.51 4.01 3.94 1xi3A1 GLY 145 HA3 -0.04 0.18 0.27 -0.51 4.01 3.91 1xi3A1 LEU 146 H -0.08 0.61 -0.23 -0.55 8.37 8.12 1xi3A1 LEU 146 HA -0.07 -0.03 0.37 -0.75 4.35 3.88 1xi3A1 LEU 146 HB2 -0.11 -0.03 0.01 -0.04 1.64 1.47 1xi3A1 LEU 146 HB3 -0.09 0.11 0.16 -0.04 1.64 1.78 1xi3A1 LEU 146 HG -0.06 0.07 -0.24 -0.04 1.64 1.38 1xi3A1 LEU 146 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1xi3A1 LEU 146 HD23 -0.09 -0.01 -0.00 -0.04 0.89 0.75 1xi3A1 ARG 147 H -0.04 0.61 -0.09 -0.55 8.46 8.39 1xi3A1 ARG 147 HA -0.03 0.15 0.47 -0.75 4.34 4.17 1xi3A1 ARG 147 HB2 -0.02 0.01 0.17 -0.04 1.90 2.01 1xi3A1 ARG 147 HB3 -0.02 0.01 0.18 -0.04 1.80 1.92 1xi3A1 ARG 147 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1xi3A1 ARG 147 HG3 -0.01 -0.04 -0.17 -0.04 1.67 1.40 1xi3A1 ARG 147 HD2 -0.01 0.10 0.20 -0.04 3.22 3.46 1xi3A1 ARG 147 HD3 -0.01 0.02 0.13 -0.04 3.22 3.32 1xi3A1 LYS 148 H -0.03 0.44 -0.27 -0.55 8.42 8.02 1xi3A1 LYS 148 HA -0.02 0.05 0.39 -0.75 4.32 3.98 1xi3A1 LYS 148 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1xi3A1 LYS 148 HB3 -0.02 0.05 0.14 -0.04 1.79 1.92 1xi3A1 LYS 148 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1xi3A1 LYS 148 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1xi3A1 LYS 148 HD2 -0.01 0.05 0.05 -0.04 1.69 1.74 1xi3A1 LYS 148 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1xi3A1 LYS 148 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xi3A1 LYS 148 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xi3A1 ILE 149 H -0.03 0.44 -0.26 -0.55 8.25 7.85 1xi3A1 ILE 149 HA -0.03 -0.05 0.39 -0.75 4.18 3.74 1xi3A1 ILE 149 HB -0.05 0.17 0.11 -0.04 1.89 2.08 1xi3A1 ILE 149 HG12 -0.04 -0.08 -0.09 -0.04 1.49 1.24 1xi3A1 ILE 149 HG13 -0.03 -0.01 -0.07 -0.04 1.21 1.05 1xi3A1 ILE 149 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.63 1xi3A1 ILE 149 HD13 -0.06 -0.05 -0.29 -0.04 0.88 0.44 1xi3A1 VAL 150 H -0.03 0.48 -0.14 -0.55 8.24 8.00 1xi3A1 VAL 150 HA -0.02 -0.01 0.30 -0.75 4.13 3.65 1xi3A1 VAL 150 HB -0.02 0.12 0.16 -0.04 2.12 2.35 1xi3A1 VAL 150 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1xi3A1 VAL 150 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.68 1xi3A1 GLU 151 H -0.02 0.50 -0.21 -0.55 8.60 8.33 1xi3A1 GLU 151 HA -0.01 0.06 0.40 -0.75 4.29 3.99 1xi3A1 GLU 151 HB2 -0.01 0.06 0.11 -0.04 2.09 2.20 1xi3A1 GLU 151 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 1xi3A1 GLU 151 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1xi3A1 GLU 151 HG3 -0.01 0.21 0.07 -0.04 2.34 2.57 1xi3A1 SER 152 H -0.02 0.36 -0.42 -0.55 8.46 7.83 1xi3A1 SER 152 HA -0.01 0.09 0.58 -0.75 4.49 4.39 1xi3A1 SER 152 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 1xi3A1 SER 152 HB3 -0.01 -0.14 0.08 -0.04 3.93 3.82 1xi3A1 VAL 153 H -0.01 0.44 -0.05 -0.55 8.24 8.07 1xi3A1 VAL 153 HA -0.01 0.14 0.99 -0.75 4.13 4.49 1xi3A1 VAL 153 HB -0.02 -0.16 0.06 -0.04 2.12 1.95 1xi3A1 VAL 153 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 1xi3A1 VAL 153 HG23 -0.02 0.09 -0.20 -0.04 0.95 0.79 1xi3A1 LYS 154 H -0.01 0.02 0.15 -0.55 8.42 8.03 1xi3A1 LYS 154 HA -0.00 0.25 0.75 -0.75 4.32 4.57 1xi3A1 LYS 154 HB2 0.00 -0.03 0.04 -0.04 1.87 1.83 1xi3A1 LYS 154 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 1xi3A1 ILE 155 H -0.00 -0.10 0.01 -0.55 8.25 7.62 1xi3A1 ILE 155 HA 0.02 0.16 0.69 -0.75 4.18 4.30 1xi3A1 ILE 155 HB 0.03 0.25 -0.03 -0.04 1.89 2.10 1xi3A1 ILE 155 HG12 -0.01 -0.16 -0.01 -0.04 1.49 1.27 1xi3A1 ILE 155 HG13 -0.00 0.01 -0.27 -0.04 1.21 0.90 1xi3A1 ILE 155 HG23 0.01 0.03 0.00 -0.04 0.93 0.93 1xi3A1 ILE 155 HD13 -0.03 0.00 -0.34 -0.04 0.88 0.47 1xi3A1 PRO 156 HA 0.01 0.11 0.48 -0.51 4.44 4.54 1xi3A1 PRO 156 HB2 0.06 -0.08 -0.05 -0.04 2.28 2.17 1xi3A1 PRO 156 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1xi3A1 PRO 156 HG2 0.05 -0.03 0.02 -0.04 2.03 2.04 1xi3A1 PRO 156 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1xi3A1 PRO 156 HD2 0.08 0.46 0.35 -0.04 3.68 4.52 1xi3A1 PRO 156 HD3 0.04 0.12 0.26 -0.04 3.65 4.03 1xi3A1 VAL 157 H -0.00 0.20 0.21 -0.55 8.24 8.10 1xi3A1 VAL 157 HA 0.00 0.12 0.91 -0.75 4.13 4.40 1xi3A1 VAL 157 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 1xi3A1 VAL 157 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.61 1xi3A1 VAL 157 HG23 -0.02 0.06 -0.23 -0.04 0.95 0.72 1xi3A1 VAL 158 H -0.02 0.82 0.29 -0.55 8.24 8.78 1xi3A1 VAL 158 HA -0.07 0.23 0.82 -0.75 4.13 4.36 1xi3A1 VAL 158 HB -0.19 -0.07 0.05 -0.04 2.12 1.87 1xi3A1 VAL 158 HG13 -0.24 0.01 -0.40 -0.04 0.97 0.30 1xi3A1 VAL 158 HG23 -0.19 0.02 -0.26 -0.04 0.95 0.47 1xi3A1 ALA 159 H -0.06 0.58 0.27 -0.55 8.40 8.64 1xi3A1 ALA 159 HA -0.09 0.22 0.74 -0.75 4.34 4.45 1xi3A1 ALA 159 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.40 1xi3A1 ILE 160 H -0.10 0.60 0.35 -0.55 8.25 8.56 1xi3A1 ILE 160 HA -0.03 0.20 0.82 -0.75 4.18 4.41 1xi3A1 ILE 160 HB -0.12 0.09 -0.33 -0.04 1.89 1.49 1xi3A1 ILE 160 HG12 -0.01 -0.08 -0.13 -0.04 1.49 1.24 1xi3A1 ILE 160 HG13 -0.01 0.05 0.00 -0.04 1.21 1.21 1xi3A1 ILE 160 HG23 -0.13 0.01 -0.39 -0.04 0.93 0.38 1xi3A1 ILE 160 HD13 -0.03 0.00 -0.17 -0.04 0.88 0.64 1xi3A1 GLY 161 H 0.03 0.16 0.11 -0.55 8.43 8.19 1xi3A1 GLY 161 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 1xi3A1 GLY 161 HA3 0.03 0.13 0.72 -0.51 4.01 4.38 1xi3A1 GLY 162 H 0.08 0.05 0.15 -0.55 8.43 8.17 1xi3A1 GLY 162 HA2 0.09 0.04 0.28 -0.51 4.01 3.91 1xi3A1 GLY 162 HA3 0.21 0.20 0.27 -0.51 4.01 4.18 1xi3A1 ILE 163 H 0.10 -0.06 -0.16 -0.55 8.25 7.59 1xi3A1 ILE 163 HA 0.18 0.14 0.46 -0.75 4.18 4.20 1xi3A1 ILE 163 HB 0.07 0.02 -0.00 -0.04 1.89 1.93 1xi3A1 ILE 163 HG12 0.16 0.06 -0.20 -0.04 1.49 1.47 1xi3A1 ILE 163 HG13 0.11 -0.11 -0.38 -0.04 1.21 0.79 1xi3A1 ILE 163 HG23 0.08 0.02 -0.19 -0.04 0.93 0.79 1xi3A1 ILE 163 HD13 0.01 0.06 -0.22 -0.04 0.88 0.69 1xi3A1 ASN 164 H 0.04 0.17 0.20 -0.55 8.53 8.39 1xi3A1 ASN 164 HA 0.02 0.18 0.49 -0.75 4.76 4.70 1xi3A1 ASN 164 HB2 -0.00 -0.04 0.19 -0.04 2.88 2.98 1xi3A1 ASN 164 HB3 0.00 0.11 -0.14 -0.04 2.79 2.72 1xi3A1 ASN 164 HD21 -0.09 0.07 -0.06 -0.04 7.03 6.92 1xi3A1 ASN 164 HD22 -0.03 0.02 -0.17 -0.04 7.74 7.52 1xi3A1 LYS 165 H 0.00 0.24 0.15 -0.55 8.42 8.26 1xi3A1 LYS 165 HA 0.01 0.12 0.33 -0.75 4.32 4.02 1xi3A1 LYS 165 HB2 0.00 0.09 0.07 -0.04 1.87 1.99 1xi3A1 LYS 165 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 1xi3A1 LYS 165 HG2 -0.00 -0.06 0.10 -0.04 1.46 1.46 1xi3A1 LYS 165 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.32 1xi3A1 LYS 165 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1xi3A1 LYS 165 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 1xi3A1 LYS 165 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1xi3A1 LYS 165 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1xi3A1 ASP 166 H -0.02 0.01 -0.29 -0.55 8.40 7.55 1xi3A1 ASP 166 HA -0.02 0.20 0.57 -0.75 4.63 4.63 1xi3A1 ASP 166 HB2 -0.06 -0.04 0.00 -0.04 2.71 2.57 1xi3A1 ASP 166 HB3 -0.05 0.07 0.02 -0.04 2.70 2.70 1xi3A1 ASN 167 H -0.03 0.12 -0.12 -0.55 8.53 7.96 1xi3A1 ASN 167 HA -0.01 0.25 0.93 -0.75 4.76 5.17 1xi3A1 ASN 167 HB2 0.00 -0.00 0.12 -0.04 2.88 2.96 1xi3A1 ASN 167 HB3 -0.25 0.06 -0.01 -0.04 2.79 2.54 1xi3A1 ASN 167 HD21 -0.21 0.47 0.19 -0.04 7.03 7.44 1xi3A1 ASN 167 HD22 -0.72 0.01 0.01 -0.04 7.74 7.00 1xi3A1 ALA 168 H 0.02 0.30 -0.05 -0.55 8.40 8.12 1xi3A1 ALA 168 HA 0.07 -0.00 0.27 -0.75 4.34 3.92 1xi3A1 ALA 168 HB3 0.03 0.05 0.00 -0.04 1.41 1.45 1xi3A1 ARG 169 H 0.02 0.16 -0.21 -0.55 8.46 7.88 1xi3A1 ARG 169 HA 0.02 0.13 0.36 -0.75 4.34 4.10 1xi3A1 ARG 169 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 1xi3A1 ARG 169 HB3 0.02 0.06 -0.07 -0.04 1.80 1.77 1xi3A1 ARG 169 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 1xi3A1 ARG 169 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1xi3A1 ARG 169 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1xi3A1 ARG 169 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1xi3A1 GLU 170 H 0.04 0.11 -0.24 -0.55 8.60 7.97 1xi3A1 GLU 170 HA 0.04 0.09 0.35 -0.75 4.29 4.01 1xi3A1 GLU 170 HB2 0.05 -0.02 0.09 -0.04 2.09 2.18 1xi3A1 GLU 170 HB3 0.12 0.04 0.04 -0.04 1.99 2.14 1xi3A1 VAL 171 H 0.09 0.43 -0.21 -0.55 8.24 7.99 1xi3A1 VAL 171 HA 0.02 -0.01 0.45 -0.75 4.13 3.83 1xi3A1 VAL 171 HB 0.07 0.11 0.10 -0.04 2.12 2.36 1xi3A1 VAL 171 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1xi3A1 VAL 171 HG23 0.17 0.01 -0.07 -0.04 0.95 1.02 1xi3A1 LEU 172 H 0.03 0.61 -0.07 -0.55 8.37 8.39 1xi3A1 LEU 172 HA 0.01 0.01 0.31 -0.75 4.35 3.92 1xi3A1 LEU 172 HB2 0.02 0.04 0.14 -0.04 1.64 1.80 1xi3A1 LEU 172 HB3 0.01 0.06 -0.00 -0.04 1.64 1.66 1xi3A1 LEU 172 HG 0.02 -0.07 -0.01 -0.04 1.64 1.54 1xi3A1 LEU 172 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1xi3A1 LEU 172 HD23 0.01 0.02 -0.10 -0.04 0.89 0.77 1xi3A1 LYS 173 H 0.02 0.43 -0.30 -0.55 8.42 8.02 1xi3A1 LYS 173 HA 0.01 0.11 0.41 -0.75 4.32 4.10 1xi3A1 LYS 173 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1xi3A1 LYS 173 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 1xi3A1 LYS 173 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1xi3A1 LYS 173 HG3 0.01 0.15 0.01 -0.04 1.46 1.59 1xi3A1 LYS 173 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 1xi3A1 LYS 173 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 1xi3A1 LYS 173 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.82 1xi3A1 LYS 173 HE3 0.02 -0.05 -0.17 -0.04 2.99 2.75 1xi3A1 THR 174 H -0.00 0.48 -0.45 -0.55 8.28 7.76 1xi3A1 THR 174 HA -0.01 0.06 0.63 -0.75 4.39 4.32 1xi3A1 THR 174 HB -0.02 -0.10 0.06 -0.04 4.32 4.21 1xi3A1 THR 174 HG23 -0.02 0.00 0.09 -0.04 1.22 1.25 1xi3A1 GLY 175 H -0.00 0.47 -0.21 -0.55 8.43 8.14 1xi3A1 GLY 175 HA2 -0.00 0.07 0.25 -0.51 4.01 3.82 1xi3A1 GLY 175 HA3 -0.01 0.11 0.68 -0.51 4.01 4.28 1xi3A1 VAL 176 H -0.01 -0.01 -0.08 -0.55 8.24 7.59 1xi3A1 VAL 176 HA -0.02 0.05 0.53 -0.75 4.13 3.94 1xi3A1 VAL 176 HB -0.03 0.07 0.20 -0.04 2.12 2.32 1xi3A1 VAL 176 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 1xi3A1 VAL 176 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1xi3A1 ASP 177 H -0.02 0.42 0.37 -0.55 8.40 8.63 1xi3A1 ASP 177 HA -0.00 0.19 0.74 -0.75 4.63 4.80 1xi3A1 ASP 177 HB2 -0.02 -0.06 0.02 -0.04 2.71 2.61 1xi3A1 ASP 177 HB3 -0.01 0.11 0.11 -0.04 2.70 2.87 1xi3A1 GLY 178 H -0.02 0.16 0.08 -0.55 8.43 8.11 1xi3A1 GLY 178 HA2 0.01 0.16 0.51 -0.51 4.01 4.17 1xi3A1 GLY 178 HA3 -0.00 0.30 0.20 -0.51 4.01 3.99 1xi3A1 ILE 179 H 0.02 0.67 0.30 -0.55 8.25 8.69 1xi3A1 ILE 179 HA -0.02 0.14 0.95 -0.75 4.18 4.50 1xi3A1 ILE 179 HB 0.03 -0.09 -0.04 -0.04 1.89 1.75 1xi3A1 ILE 179 HG12 0.02 0.18 0.11 -0.04 1.49 1.76 1xi3A1 ILE 179 HG13 0.04 -0.06 0.04 -0.04 1.21 1.19 1xi3A1 ILE 179 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.74 1xi3A1 ILE 179 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1xi3A1 ALA 180 H -0.03 0.72 0.29 -0.55 8.40 8.84 1xi3A1 ALA 180 HA 0.13 0.44 1.04 -0.75 4.34 5.19 1xi3A1 ALA 180 HB3 -0.12 -0.03 -0.04 -0.04 1.41 1.19 1xi3A1 VAL 181 H 0.11 0.70 0.36 -0.55 8.24 8.86 1xi3A1 VAL 181 HA 0.05 0.01 0.96 -0.75 4.13 4.40 1xi3A1 VAL 181 HB 0.04 -0.19 -0.07 -0.04 2.12 1.86 1xi3A1 VAL 181 HG13 0.04 0.02 -0.34 -0.04 0.97 0.66 1xi3A1 VAL 181 HG23 0.05 0.05 -0.11 -0.04 0.95 0.90 1xi3A1 ILE 182 H 0.05 -0.01 0.15 -0.55 8.25 7.88 1xi3A1 ILE 182 HA 0.05 0.38 0.91 -0.75 4.18 4.77 1xi3A1 ILE 182 HB 0.04 -0.15 0.20 -0.04 1.89 1.94 1xi3A1 ILE 182 HG12 0.07 0.13 -0.19 -0.04 1.49 1.46 1xi3A1 ILE 182 HG13 0.05 -0.11 -0.17 -0.04 1.21 0.94 1xi3A1 ILE 182 HG23 0.04 0.07 -0.09 -0.04 0.93 0.91 1xi3A1 ILE 182 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 1xi3A1 SER 183 H 0.04 0.12 0.20 -0.55 8.46 8.26 1xi3A1 SER 183 HA 0.02 0.10 0.20 -0.75 4.49 4.06 1xi3A1 SER 183 HB2 0.02 0.00 0.02 -0.04 3.95 3.94 1xi3A1 SER 183 HB3 0.03 0.00 0.12 -0.04 3.93 4.03 1xi3A1 ALA 184 H 0.03 0.04 -0.10 -0.55 8.40 7.82 1xi3A1 ALA 184 HA 0.01 0.09 0.38 -0.75 4.34 4.07 1xi3A1 ALA 184 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1xi3A1 VAL 185 H 0.02 0.18 -0.45 -0.55 8.24 7.44 1xi3A1 VAL 185 HA 0.01 0.17 0.77 -0.75 4.13 4.33 1xi3A1 VAL 185 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 1xi3A1 VAL 185 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.81 1xi3A1 VAL 185 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1xi3A1 MET 186 H 0.02 0.61 0.16 -0.55 8.47 8.71 1xi3A1 MET 186 HA 0.01 0.08 0.29 -0.75 4.52 4.14 1xi3A1 MET 186 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.06 1xi3A1 MET 186 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 1xi3A1 MET 186 HG2 0.02 0.00 0.06 -0.04 2.63 2.68 1xi3A1 MET 186 HG3 0.03 0.05 0.07 -0.04 2.56 2.67 1xi3A1 MET 186 HE3 0.01 0.02 -0.28 -0.04 2.10 1.81 1xi3A1 GLY 187 H 0.01 0.29 -0.22 -0.55 8.43 7.96 1xi3A1 GLY 187 HA2 0.01 0.13 0.62 -0.51 4.01 4.26 1xi3A1 GLY 187 HA3 0.01 -0.04 0.28 -0.51 4.01 3.75 1xi3A1 ALA 188 H 0.01 0.24 -0.64 -0.55 8.40 7.46 1xi3A1 ALA 188 HA 0.00 0.01 0.45 -0.75 4.34 4.05 1xi3A1 ALA 188 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38 1xi3A1 GLU 189 H 0.00 0.09 0.11 -0.55 8.60 8.26 1xi3A1 GLU 189 HA 0.00 0.15 0.50 -0.75 4.29 4.19 1xi3A1 ASP 190 H -0.00 0.09 -0.10 -0.55 8.40 7.84 1xi3A1 ASP 190 HA -0.00 0.20 0.85 -0.75 4.63 4.93 1xi3A1 ASP 190 HB2 -0.00 0.07 0.00 -0.04 2.71 2.74 1xi3A1 ASP 190 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.78 1xi3A1 VAL 191 H -0.01 0.28 0.00 -0.55 8.24 7.97 1xi3A1 VAL 191 HA -0.01 0.20 0.31 -0.75 4.13 3.88 1xi3A1 VAL 191 HB -0.02 -0.07 0.07 -0.04 2.12 2.07 1xi3A1 VAL 191 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 1xi3A1 VAL 191 HG23 -0.01 0.09 -0.03 -0.04 0.95 0.97 1xi3A1 ARG 192 H -0.01 0.09 -0.13 -0.55 8.46 7.85 1xi3A1 ARG 192 HA -0.03 0.24 0.30 -0.75 4.34 4.11 1xi3A1 ARG 192 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1xi3A1 ARG 192 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 1xi3A1 ARG 192 HG2 -0.01 -0.01 -0.27 -0.04 1.67 1.34 1xi3A1 ARG 192 HG3 -0.02 0.11 -0.14 -0.04 1.67 1.58 1xi3A1 ARG 192 HD2 0.00 0.00 -0.09 -0.04 3.22 3.09 1xi3A1 ARG 192 HD3 0.00 0.00 -0.12 -0.04 3.22 3.06 1xi3A1 LYS 193 H -0.01 0.05 -0.27 -0.55 8.42 7.64 1xi3A1 LYS 193 HA -0.00 0.12 0.43 -0.75 4.32 4.11 1xi3A1 LYS 193 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 1xi3A1 LYS 193 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 1xi3A1 ALA 194 H -0.00 0.44 -0.18 -0.55 8.40 8.12 1xi3A1 ALA 194 HA 0.00 -0.01 0.45 -0.75 4.34 4.02 1xi3A1 ALA 194 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1xi3A1 THR 195 H -0.01 0.46 -0.22 -0.55 8.28 7.96 1xi3A1 THR 195 HA 0.00 -0.05 0.41 -0.75 4.39 3.99 1xi3A1 THR 195 HB -0.02 0.12 0.15 -0.04 4.32 4.52 1xi3A1 THR 195 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.02 1xi3A1 GLU 196 H -0.00 0.57 0.02 -0.55 8.60 8.64 1xi3A1 GLU 196 HA 0.00 0.34 0.54 -0.75 4.29 4.42 1xi3A1 GLU 196 HB2 0.00 -0.00 0.23 -0.04 2.09 2.28 1xi3A1 GLU 196 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 1xi3A1 GLU 196 HG2 0.00 0.11 0.12 -0.04 2.34 2.53 1xi3A1 GLU 196 HG3 -0.00 0.07 0.17 -0.04 2.34 2.53 1xi3A1 GLU 197 H 0.00 0.49 -0.22 -0.55 8.60 8.33 1xi3A1 GLU 197 HA 0.00 0.03 0.42 -0.75 4.29 3.98 1xi3A1 GLU 197 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 1xi3A1 GLU 197 HB3 0.00 -0.09 0.02 -0.04 1.99 1.88 1xi3A1 GLU 197 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1xi3A1 GLU 197 HG3 0.00 0.28 0.12 -0.04 2.34 2.71 1xi3A1 LEU 198 H 0.01 0.46 -0.15 -0.55 8.37 8.14 1xi3A1 LEU 198 HA 0.01 -0.06 0.47 -0.75 4.35 4.02 1xi3A1 LEU 198 HB2 0.01 0.16 0.11 -0.04 1.64 1.89 1xi3A1 LEU 198 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 1xi3A1 LEU 198 HG 0.01 0.03 0.01 -0.04 1.64 1.65 1xi3A1 LEU 198 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1xi3A1 LEU 198 HD23 0.02 -0.05 -0.18 -0.04 0.89 0.63 1xi3A1 ARG 199 H 0.01 0.71 -0.14 -0.55 8.46 8.48 1xi3A1 ARG 199 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 1xi3A1 ARG 199 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 1xi3A1 ARG 199 HB3 0.01 0.12 0.17 -0.04 1.80 2.05 1xi3A1 ARG 199 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 1xi3A1 ARG 199 HG3 0.01 -0.09 -0.18 -0.04 1.67 1.37 1xi3A1 ARG 199 HD2 0.01 -0.14 0.07 -0.04 3.22 3.13 1xi3A1 ARG 199 HD3 0.01 0.22 0.05 -0.04 3.22 3.46 1xi3A1 LYS 200 H 0.01 0.53 -0.20 -0.55 8.42 8.21 1xi3A1 LYS 200 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1xi3A1 LYS 200 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 1xi3A1 LYS 200 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 1xi3A1 LYS 200 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.26 1xi3A1 LYS 200 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1xi3A1 ILE 201 H 0.01 0.48 -0.12 -0.55 8.25 8.07 1xi3A1 ILE 201 HA 0.01 -0.01 0.38 -0.75 4.18 3.80 1xi3A1 ILE 201 HB 0.01 0.11 0.17 -0.04 1.89 2.14 1xi3A1 ILE 201 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 1xi3A1 ILE 201 HG13 0.01 0.23 0.14 -0.04 1.21 1.54 1xi3A1 ILE 201 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 1xi3A1 ILE 201 HD13 0.01 -0.05 0.03 -0.04 0.88 0.83 1xi3A1 VAL 202 H 0.01 0.65 -0.10 -0.55 8.24 8.26 1xi3A1 VAL 202 HA 0.01 -0.04 0.47 -0.75 4.13 3.82 1xi3A1 VAL 202 HB 0.01 0.16 0.12 -0.04 2.12 2.37 1xi3A1 VAL 202 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1xi3A1 VAL 202 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1xi3A1 GLU 203 H 0.01 0.55 -0.18 -0.55 8.60 8.43 1xi3A1 GLU 203 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1xi3A1 GLU 203 HB2 0.01 0.06 0.20 -0.04 2.09 2.32 1xi3A1 GLU 203 HB3 0.01 -0.09 0.01 -0.04 1.99 1.89 1xi3A1 GLU 203 HG2 0.01 0.22 0.08 -0.04 2.34 2.60 1xi3A1 GLU 203 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1xi3A1 GLU 204 H 0.01 0.66 -0.05 -0.55 8.60 8.68 1xi3A1 GLU 204 HA 0.01 0.00 0.46 -0.75 4.29 4.00 1xi3A1 GLU 204 HB2 0.01 0.07 0.15 -0.04 2.09 2.27 1xi3A1 GLU 204 HB3 0.01 -0.08 0.00 -0.04 1.99 1.88 1xi3A1 GLU 204 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1xi3A1 GLU 204 HG3 0.01 0.13 0.07 -0.04 2.34 2.51 1xi3A1 VAL 205 H 0.01 0.47 -0.17 -0.55 8.24 8.01 1xi3A1 VAL 205 HA 0.01 0.06 0.71 -0.75 4.13 4.16 1xi3A1 VAL 205 HB 0.01 0.05 0.09 -0.04 2.12 2.23 1xi3A1 VAL 205 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 1xi3A1 VAL 205 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1xi3A1 LEU 206 H 0.01 0.56 0.05 -0.55 8.37 8.43 1xi3A1 LEU 206 HA 0.01 0.03 0.36 -0.75 4.35 3.98 1xi3A1 LEU 206 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 1xi3A1 LEU 206 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1xi3A1 LEU 206 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 1xi3A1 LEU 206 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1xi3A1 LEU 206 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1xi3A1 GLY 207 H 0.01 0.40 -0.30 -0.55 8.43 7.99 1xi3A1 GLY 207 HA2 0.01 0.08 0.17 -0.51 4.01 3.75 1xi3A1 GLY 207 HA3 0.01 0.05 0.27 -0.51 4.01 3.83