============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 10 0.840 -15.397 -5.821 5.696 -99.200 -91.000 TRP 11 1.040 -11.071 -10.406 -0.522 -99.200 -91.000 TRP6 11 1.020 -12.739 -12.130 -0.401 -99.200 -91.000 PHE 18 1.000 -11.220 -0.658 -9.220 -99.200 -91.000 TYR 27 0.840 -7.841 14.035 0.945 -99.200 -91.000 TYR 49 0.840 -8.415 -11.554 -4.120 -99.200 -91.000 TYR 51 0.840 0.961 -15.039 -3.439 -99.200 -91.000 TYR 52 0.840 -3.216 -7.179 -2.788 -99.200 -91.000 TYR 55 0.840 10.206 -1.684 -0.787 -99.200 -91.000 PHE 86 1.000 0.423 -2.512 8.384 -99.200 -91.000 PHE 90 1.000 -5.653 12.036 13.526 -99.200 -91.000 PHE 93 1.000 5.916 11.002 18.740 -99.200 -91.000 TRP 98 1.040 11.341 3.354 12.355 -99.200 -91.000 TRP6 98 1.020 12.732 4.820 11.051 -99.200 -91.000 PHE 102 1.000 4.508 8.595 5.914 -99.200 -91.000 TYR 108 0.840 6.359 6.387 2.303 -99.200 -91.000 TYR 109 0.840 7.182 9.782 -5.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i85A2 SER 1 HA -0.32 -0.06 0.22 -0.75 4.49 3.58 2i85A2 SER 1 HB3 -2.01 -0.08 0.06 -0.04 3.93 1.86 2i85A2 SER 1 HB2 -1.16 -0.02 0.03 -0.04 3.95 2.76 2i85A2 LYS 2 H -0.16 0.15 0.12 -0.55 8.42 7.97 2i85A2 LYS 2 HA -0.08 0.09 0.84 -0.75 4.32 4.43 2i85A2 LYS 2 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.69 2i85A2 LYS 2 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2i85A2 LYS 2 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 2i85A2 LYS 2 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2i85A2 LYS 2 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.83 2i85A2 LYS 2 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.36 2i85A2 LYS 2 HD2 0.00 0.07 -0.05 -0.04 1.69 1.67 2i85A2 LYS 2 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2i85A2 SER 3 H -0.07 0.01 0.13 -0.55 8.46 7.98 2i85A2 SER 3 HA -0.09 0.15 0.63 -0.75 4.49 4.43 2i85A2 SER 3 HB3 -0.14 -0.01 -0.07 -0.04 3.93 3.67 2i85A2 SER 3 HB2 -0.14 -0.07 -0.20 -0.04 3.95 3.50 2i85A2 ILE 4 H -0.07 -0.00 0.14 -0.55 8.25 7.76 2i85A2 ILE 4 HA -0.05 0.21 0.76 -0.75 4.18 4.34 2i85A2 ILE 4 HB -0.01 0.01 -0.06 -0.04 1.89 1.79 2i85A2 ILE 4 HG13 -0.53 -0.02 0.02 -0.04 1.21 0.63 2i85A2 ILE 4 HG23 -0.28 0.05 -0.03 -0.04 0.93 0.62 2i85A2 ILE 4 HD13 -0.50 0.02 -0.24 -0.04 0.88 0.12 2i85A2 ILE 4 HG12 -0.15 -0.11 0.05 -0.04 1.49 1.24 2i85A2 VAL 5 H 0.02 -0.04 0.26 -0.55 8.24 7.92 2i85A2 VAL 5 HA 0.08 -0.05 0.56 -0.75 4.13 3.96 2i85A2 VAL 5 HB 0.03 0.14 0.08 -0.04 2.12 2.34 2i85A2 VAL 5 HG13 0.06 0.02 -0.00 -0.04 0.97 1.00 2i85A2 VAL 5 HG23 0.03 -0.04 0.02 -0.04 0.95 0.91 2i85A2 LEU 6 H 0.12 0.21 0.32 -0.55 8.37 8.47 2i85A2 LEU 6 HA 0.10 0.04 0.56 -0.75 4.35 4.30 2i85A2 LEU 6 HB3 0.08 -0.03 0.17 -0.04 1.64 1.82 2i85A2 LEU 6 HG 0.07 0.01 0.08 -0.04 1.64 1.76 2i85A2 LEU 6 HD13 0.08 0.00 0.06 -0.04 0.93 1.03 2i85A2 LEU 6 HD23 0.25 -0.02 0.07 -0.04 0.89 1.14 2i85A2 LEU 6 HB2 0.10 0.12 0.20 -0.04 1.64 2.02 2i85A2 GLU 7 H 0.07 -0.04 0.22 -0.55 8.60 8.30 2i85A2 GLU 7 HA 0.06 0.17 0.48 -0.75 4.29 4.25 2i85A2 GLU 7 HB3 0.06 0.18 0.01 -0.04 1.99 2.19 2i85A2 GLU 7 HG3 0.05 -0.09 0.12 -0.04 2.34 2.37 2i85A2 GLU 7 HB2 0.06 -0.18 0.17 -0.04 2.09 2.09 2i85A2 GLU 7 HG2 0.05 0.07 0.06 -0.04 2.34 2.48 2i85A2 PRO 8 HA 0.10 0.04 0.68 -0.51 4.44 4.75 2i85A2 PRO 8 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 2i85A2 PRO 8 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 2i85A2 PRO 8 HD3 0.07 0.21 0.24 -0.04 3.65 4.13 2i85A2 PRO 8 HB2 0.15 0.04 -0.08 -0.04 2.28 2.35 2i85A2 PRO 8 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 2i85A2 PRO 8 HD2 0.07 0.07 0.24 -0.04 3.68 4.01 2i85A2 ILE 9 H 0.11 0.68 0.39 -0.55 8.25 8.88 2i85A2 ILE 9 HA 0.13 0.14 0.56 -0.75 4.18 4.27 2i85A2 ILE 9 HB 0.14 -0.25 0.34 -0.04 1.89 2.07 2i85A2 ILE 9 HG13 0.13 -0.08 0.00 -0.04 1.21 1.22 2i85A2 ILE 9 HG23 0.17 -0.01 -0.06 -0.04 0.93 0.99 2i85A2 ILE 9 HD13 0.10 0.00 -0.28 -0.04 0.88 0.66 2i85A2 ILE 9 HG12 0.11 0.16 0.13 -0.04 1.49 1.85 2i85A2 TYR 10 H 0.22 0.36 0.10 -0.55 8.29 8.41 2i85A2 TYR 10 HA 0.12 0.14 0.77 -0.75 4.56 4.83 2i85A2 TYR 10 HB3 0.07 -0.02 0.16 -0.04 2.98 3.14 2i85A2 TYR 10 HD2 0.10 -0.01 -0.02 -0.04 7.15 7.18 2i85A2 TYR 10 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.82 2i85A2 TYR 10 HB2 0.06 0.09 -0.08 -0.04 3.06 3.09 2i85A2 TRP 11 H 0.23 0.53 -0.11 -0.55 7.97 8.07 2i85A2 TRP 11 HA 0.06 0.05 0.50 -0.75 4.62 4.48 2i85A2 TRP 11 HB3 0.03 0.12 0.29 -0.04 3.23 3.62 2i85A2 TRP 11 HD1 -0.04 -0.00 0.08 -0.04 7.22 7.22 2i85A2 TRP 11 HE1 -1.73 0.01 -0.05 -0.04 10.20 8.39 2i85A2 TRP 11 HE3 -0.01 0.03 0.00 -0.04 7.59 7.58 2i85A2 TRP 11 HZ2 -0.34 -0.02 -0.13 -0.04 7.44 6.91 2i85A2 TRP 11 HZ3 -0.03 0.00 -0.01 -0.04 7.13 7.05 2i85A2 TRP 11 HH2 -0.08 0.05 -0.10 -0.04 7.19 7.02 2i85A2 TRP 11 HB2 -0.03 -0.05 -0.02 -0.04 3.23 3.09 2i85A2 ASN 12 H 0.14 0.64 0.11 -0.55 8.53 8.88 2i85A2 ASN 12 HA -0.18 0.15 0.69 -0.75 4.76 4.66 2i85A2 ASN 12 HB3 -0.51 0.02 0.10 -0.04 2.79 2.36 2i85A2 ASN 12 HD21 -0.22 -0.01 0.05 -0.04 7.03 6.81 2i85A2 ASN 12 HD22 -0.07 0.00 0.03 -0.04 7.74 7.66 2i85A2 ASN 12 HB2 -0.24 -0.07 0.18 -0.04 2.88 2.71 2i85A2 SER 13 H -0.14 0.15 0.07 -0.55 8.46 7.99 2i85A2 SER 13 HA -0.12 0.02 0.35 -0.75 4.49 3.99 2i85A2 SER 13 HB3 0.02 0.15 0.15 -0.04 3.93 4.21 2i85A2 SER 13 HB2 -0.01 -0.08 -0.27 -0.04 3.95 3.55 2i85A2 SER 14 H 0.01 0.38 -0.74 -0.55 8.46 7.57 2i85A2 SER 14 HA 0.09 -0.01 0.18 -0.75 4.49 3.99 2i85A2 SER 14 HB3 0.24 -0.19 0.15 -0.04 3.93 4.09 2i85A2 SER 14 HB2 -0.13 0.27 0.06 -0.04 3.95 4.10 2i85A2 ASN 15 H 0.15 0.01 0.13 -0.55 8.53 8.27 2i85A2 ASN 15 HA 0.07 0.23 0.73 -0.75 4.76 5.04 2i85A2 ASN 15 HB3 0.08 -0.22 0.08 -0.04 2.79 2.69 2i85A2 ASN 15 HD21 0.07 -0.02 0.00 -0.04 7.03 7.04 2i85A2 ASN 15 HD22 0.07 0.04 0.02 -0.04 7.74 7.82 2i85A2 ASN 15 HB2 0.09 0.02 0.14 -0.04 2.88 3.10 2i85A2 SER 16 H 0.06 0.07 0.18 -0.55 8.46 8.22 2i85A2 SER 16 HA 0.05 0.17 0.47 -0.75 4.49 4.43 2i85A2 SER 16 HB3 0.05 -0.11 0.21 -0.04 3.93 4.04 2i85A2 SER 16 HB2 0.04 0.06 0.15 -0.04 3.95 4.16 2i85A2 LYS 17 H 0.05 -0.04 -0.09 -0.55 8.42 7.78 2i85A2 LYS 17 HA 0.03 0.15 0.43 -0.75 4.32 4.17 2i85A2 LYS 17 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2i85A2 LYS 17 HG3 -0.04 -0.04 0.10 -0.04 1.46 1.44 2i85A2 LYS 17 HD3 0.00 0.09 -0.02 -0.04 1.68 1.71 2i85A2 LYS 17 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 2i85A2 LYS 17 HB2 0.02 -0.08 0.15 -0.04 1.87 1.93 2i85A2 LYS 17 HG2 -0.00 -0.06 0.08 -0.04 1.46 1.44 2i85A2 LYS 17 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2i85A2 LYS 17 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2i85A2 PHE 18 H 0.15 -0.10 -0.30 -0.55 8.34 7.54 2i85A2 PHE 18 HA -0.00 -0.15 0.28 -0.75 4.62 4.00 2i85A2 PHE 18 HB3 -0.00 0.12 -0.21 -0.04 3.06 2.92 2i85A2 PHE 18 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.17 2i85A2 PHE 18 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 2i85A2 PHE 18 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 2i85A2 PHE 18 HB2 0.00 0.18 0.02 -0.04 3.15 3.31 2i85A2 LEU 19 H -0.05 0.04 -0.11 -0.55 8.37 7.71 2i85A2 LEU 19 HA -0.11 -0.05 0.44 -0.75 4.35 3.88 2i85A2 LEU 19 HB3 -0.43 0.12 -0.07 -0.04 1.64 1.23 2i85A2 LEU 19 HG -0.11 0.01 -0.03 -0.04 1.64 1.47 2i85A2 LEU 19 HD13 -0.12 -0.05 -0.13 -0.04 0.93 0.58 2i85A2 LEU 19 HD23 -0.17 0.05 -0.05 -0.04 0.89 0.68 2i85A2 LEU 19 HB2 -0.17 -0.14 -0.05 -0.04 1.64 1.23 2i85A2 PRO 20 HA -0.08 0.22 0.45 -0.51 4.44 4.52 2i85A2 PRO 20 HB3 -0.02 0.16 0.12 -0.04 2.02 2.24 2i85A2 PRO 20 HG3 -0.03 -0.02 0.05 -0.04 2.03 2.00 2i85A2 PRO 20 HD3 -0.04 0.07 -0.07 -0.04 3.65 3.57 2i85A2 PRO 20 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.22 2i85A2 PRO 20 HG2 -0.04 -0.11 0.03 -0.04 2.03 1.87 2i85A2 PRO 20 HD2 -0.06 -0.19 0.17 -0.04 3.68 3.55 2i85A2 GLY 21 H -0.07 -0.13 -0.20 -0.55 8.43 7.49 2i85A2 GLY 21 HA2 -0.06 0.18 0.25 -0.51 4.01 3.86 2i85A2 GLY 21 HA3 -0.04 0.06 0.42 -0.51 4.01 3.93 2i85A2 GLN 22 H -0.04 -0.09 0.08 -0.55 8.47 7.86 2i85A2 GLN 22 HA -0.04 0.22 0.75 -0.75 4.36 4.54 2i85A2 GLN 22 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.92 2i85A2 GLN 22 HG3 -0.02 -0.01 -0.22 -0.04 2.39 2.09 2i85A2 GLN 22 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2i85A2 GLN 22 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.58 2i85A2 GLN 22 HB2 -0.02 -0.10 0.03 -0.04 2.15 2.02 2i85A2 GLN 22 HG2 -0.03 0.10 -0.05 -0.04 2.40 2.38 2i85A2 GLY 23 H -0.04 -0.05 0.01 -0.55 8.43 7.80 2i85A2 GLY 23 HA2 -0.06 0.08 0.37 -0.51 4.01 3.89 2i85A2 GLY 23 HA3 -0.03 0.19 0.77 -0.51 4.01 4.42 2i85A2 LEU 24 H -0.01 0.59 0.18 -0.55 8.37 8.59 2i85A2 LEU 24 HA -0.01 0.06 0.85 -0.75 4.35 4.50 2i85A2 LEU 24 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 2i85A2 LEU 24 HG 0.01 0.00 -0.44 -0.04 1.64 1.17 2i85A2 LEU 24 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 2i85A2 LEU 24 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 2i85A2 LEU 24 HB2 0.02 0.03 -0.17 -0.04 1.64 1.48 2i85A2 VAL 25 H -0.04 0.16 0.16 -0.55 8.24 7.97 2i85A2 VAL 25 HA -0.04 0.19 0.95 -0.75 4.13 4.47 2i85A2 VAL 25 HB -0.10 -0.04 0.13 -0.04 2.12 2.07 2i85A2 VAL 25 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.70 2i85A2 VAL 25 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.80 2i85A2 LEU 26 H -0.05 0.59 0.33 -0.55 8.37 8.69 2i85A2 LEU 26 HA -0.06 0.06 0.78 -0.75 4.35 4.37 2i85A2 LEU 26 HB3 -0.04 0.09 -0.07 -0.04 1.64 1.57 2i85A2 LEU 26 HG 0.02 0.02 -0.14 -0.04 1.64 1.49 2i85A2 LEU 26 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2i85A2 LEU 26 HD23 0.02 0.02 -0.33 -0.04 0.89 0.55 2i85A2 LEU 26 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 2i85A2 TYR 27 H 0.06 0.08 0.13 -0.55 8.29 8.01 2i85A2 TYR 27 HA -0.01 0.15 0.51 -0.75 4.56 4.46 2i85A2 TYR 27 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 2i85A2 TYR 27 HD2 0.01 -0.03 0.05 -0.04 7.15 7.14 2i85A2 TYR 27 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2i85A2 TYR 27 HB2 -0.00 -0.05 0.18 -0.04 3.06 3.15 2i85A2 PRO 28 HA -0.02 0.37 0.61 -0.51 4.44 4.88 2i85A2 PRO 28 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 2i85A2 PRO 28 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 2i85A2 PRO 28 HD3 0.05 0.26 0.28 -0.04 3.65 4.20 2i85A2 PRO 28 HB2 0.00 -0.07 0.06 -0.04 2.28 2.23 2i85A2 PRO 28 HG2 0.06 0.02 -0.01 -0.04 2.03 2.05 2i85A2 PRO 28 HD2 0.25 0.05 0.21 -0.04 3.68 4.15 2i85A2 GLN 29 H 0.09 0.08 -0.71 -0.55 8.47 7.38 2i85A2 GLN 29 HA -0.00 0.11 0.76 -0.75 4.36 4.47 2i85A2 GLN 29 HB3 -0.02 0.05 -0.11 -0.04 2.02 1.91 2i85A2 GLN 29 HG3 -0.17 -0.08 0.02 -0.04 2.39 2.11 2i85A2 GLN 29 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2i85A2 GLN 29 HE22 -0.14 0.05 -0.05 -0.04 7.69 7.51 2i85A2 GLN 29 HB2 -0.06 0.07 -0.13 -0.04 2.15 1.98 2i85A2 GLN 29 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.32 2i85A2 ILE 30 H 0.01 0.17 0.06 -0.55 8.25 7.94 2i85A2 ILE 30 HA 0.09 0.05 0.51 -0.75 4.18 4.07 2i85A2 ILE 30 HB 0.04 -0.03 0.19 -0.04 1.89 2.06 2i85A2 ILE 30 HG13 0.04 -0.04 0.05 -0.04 1.21 1.22 2i85A2 ILE 30 HG23 0.19 0.05 -0.08 -0.04 0.93 1.05 2i85A2 ILE 30 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 2i85A2 ILE 30 HG12 0.01 -0.05 0.04 -0.04 1.49 1.46 2i85A2 GLY 31 H 0.10 0.04 0.41 -0.55 8.43 8.43 2i85A2 GLY 31 HA2 -0.25 0.08 0.26 -0.51 4.01 3.59 2i85A2 GLY 31 HA3 -0.12 0.07 0.31 -0.51 4.01 3.76 2i85A2 ASP 32 H 0.05 0.16 0.29 -0.55 8.40 8.35 2i85A2 ASP 32 HA 0.05 -0.12 0.84 -0.75 4.63 4.64 2i85A2 ASP 32 HB3 0.06 0.05 0.19 -0.04 2.70 2.97 2i85A2 ASP 32 HB2 0.23 -0.05 0.22 -0.04 2.71 3.07 2i85A2 LYS 33 H 0.13 0.10 0.32 -0.55 8.42 8.42 2i85A2 LYS 33 HA 0.11 0.18 0.46 -0.75 4.32 4.31 2i85A2 LYS 33 HB3 0.19 0.00 0.22 -0.04 1.79 2.16 2i85A2 LYS 33 HG3 0.10 0.02 -0.03 -0.04 1.46 1.51 2i85A2 LYS 33 HD3 0.12 0.08 -0.01 -0.04 1.68 1.82 2i85A2 LYS 33 HE3 0.07 0.01 -0.03 -0.04 2.99 2.99 2i85A2 LYS 33 HB2 0.10 0.09 0.12 -0.04 1.87 2.14 2i85A2 LYS 33 HG2 0.11 -0.12 -0.03 -0.04 1.46 1.38 2i85A2 LYS 33 HD2 0.14 -0.00 -0.03 -0.04 1.69 1.76 2i85A2 LYS 33 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2i85A2 LEU 34 H 0.09 0.85 0.33 -0.55 8.37 9.09 2i85A2 LEU 34 HA 0.09 0.15 0.69 -0.75 4.35 4.53 2i85A2 LEU 34 HB3 0.09 0.04 -0.03 -0.04 1.64 1.70 2i85A2 LEU 34 HG 0.10 0.03 -0.42 -0.04 1.64 1.31 2i85A2 LEU 34 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 2i85A2 LEU 34 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2i85A2 LEU 34 HB2 0.09 0.00 -0.03 -0.04 1.64 1.66 2i85A2 ASP 35 H 0.09 0.27 0.07 -0.55 8.40 8.28 2i85A2 ASP 35 HA 0.09 0.22 1.01 -0.75 4.63 5.19 2i85A2 ASP 35 HB3 0.06 0.05 -0.05 -0.04 2.70 2.73 2i85A2 ASP 35 HB2 0.08 -0.04 0.15 -0.04 2.71 2.86 2i85A2 ILE 36 H 0.12 0.76 0.32 -0.55 8.25 8.90 2i85A2 ILE 36 HA 0.12 0.11 0.99 -0.75 4.18 4.64 2i85A2 ILE 36 HB 0.12 -0.03 -0.04 -0.04 1.89 1.91 2i85A2 ILE 36 HG13 0.16 0.02 0.01 -0.04 1.21 1.36 2i85A2 ILE 36 HG23 0.16 0.03 0.05 -0.04 0.93 1.12 2i85A2 ILE 36 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.88 2i85A2 ILE 36 HG12 0.17 0.02 -0.21 -0.04 1.49 1.43 2i85A2 ILE 37 H 0.09 0.41 0.21 -0.55 8.25 8.42 2i85A2 ILE 37 HA 0.03 0.19 0.92 -0.75 4.18 4.56 2i85A2 ILE 37 HB -0.10 0.16 0.18 -0.04 1.89 2.09 2i85A2 ILE 37 HG13 0.01 -0.00 -0.48 -0.04 1.21 0.69 2i85A2 ILE 37 HG23 -0.17 -0.01 -0.14 -0.04 0.93 0.56 2i85A2 ILE 37 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.66 2i85A2 ILE 37 HG12 -0.07 -0.02 -0.09 -0.04 1.49 1.28 2i85A2 CYS 38 H 0.00 0.76 0.27 -0.55 8.50 8.99 2i85A2 CYS 38 HA 0.06 0.09 0.68 -0.75 4.58 4.65 2i85A2 CYS 38 HB3 0.17 -0.10 -0.14 -0.04 2.97 2.86 2i85A2 CYS 38 HB2 0.29 0.06 0.17 -0.04 2.97 3.45 2i85A2 PRO 39 HA -0.23 0.02 0.68 -0.51 4.44 4.39 2i85A2 PRO 39 HB3 -0.39 0.01 0.08 -0.04 2.02 1.68 2i85A2 PRO 39 HG3 -1.09 0.04 0.01 -0.04 2.03 0.95 2i85A2 PRO 39 HD3 -0.28 0.12 0.03 -0.04 3.65 3.48 2i85A2 PRO 39 HB2 -0.54 0.01 0.10 -0.04 2.28 1.82 2i85A2 PRO 39 HG2 -2.01 0.09 -0.03 -0.04 2.03 0.04 2i85A2 PRO 39 HD2 -0.75 0.12 0.22 -0.04 3.68 3.23 2i85A2 LYS 40 H -0.23 0.01 0.03 -0.55 8.42 7.67 2i85A2 LYS 40 HA -0.05 0.20 0.55 -0.75 4.32 4.26 2i85A2 LYS 40 HB3 -0.07 0.18 -0.16 -0.04 1.79 1.69 2i85A2 LYS 40 HG3 -0.12 -0.07 -0.33 -0.04 1.46 0.89 2i85A2 LYS 40 HD3 -0.08 0.10 -0.11 -0.04 1.68 1.56 2i85A2 LYS 40 HE3 -0.11 -0.08 -0.04 -0.04 2.99 2.72 2i85A2 LYS 40 HB2 -0.05 0.15 -0.03 -0.04 1.87 1.89 2i85A2 LYS 40 HG2 -0.08 -0.13 -0.36 -0.04 1.46 0.85 2i85A2 LYS 40 HD2 -0.15 -0.11 -0.14 -0.04 1.69 1.25 2i85A2 LYS 40 HE2 -0.14 -0.01 -0.07 -0.04 2.99 2.73 2i85A2 VAL 41 H 0.03 0.31 0.05 -0.55 8.24 8.08 2i85A2 VAL 41 HA 0.08 0.03 0.57 -0.75 4.13 4.06 2i85A2 VAL 41 HB 0.15 0.01 0.12 -0.04 2.12 2.36 2i85A2 VAL 41 HG13 0.19 0.04 -0.20 -0.04 0.97 0.95 2i85A2 VAL 41 HG23 0.28 -0.00 -0.30 -0.04 0.95 0.88 2i85A2 ASP 42 H -0.01 0.06 -0.16 -0.55 8.40 7.74 2i85A2 ASP 42 HA 0.03 0.19 0.47 -0.75 4.63 4.56 2i85A2 ASP 42 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.73 2i85A2 ASP 42 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.67 2i85A2 SER 43 H -0.02 0.21 0.10 -0.55 8.46 8.20 2i85A2 SER 43 HA 0.01 0.11 0.29 -0.75 4.49 4.14 2i85A2 SER 43 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 2i85A2 SER 43 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 2i85A2 LYS 44 H -0.05 -0.03 -0.30 -0.55 8.42 7.48 2i85A2 LYS 44 HA 0.05 0.14 0.58 -0.75 4.32 4.33 2i85A2 LYS 44 HB3 -0.15 0.07 -0.04 -0.04 1.79 1.63 2i85A2 LYS 44 HG3 -0.58 0.03 -0.00 -0.04 1.46 0.87 2i85A2 LYS 44 HD3 0.08 0.04 0.04 -0.04 1.68 1.80 2i85A2 LYS 44 HE3 -0.02 -0.05 -0.17 -0.04 2.99 2.70 2i85A2 LYS 44 HB2 -0.24 0.01 0.07 -0.04 1.87 1.67 2i85A2 LYS 44 HG2 -0.18 -0.09 -0.02 -0.04 1.46 1.12 2i85A2 LYS 44 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.57 2i85A2 LYS 44 HE2 0.04 0.04 -0.03 -0.04 2.99 2.99 2i85A2 THR 45 H 0.06 -0.03 -0.20 -0.55 8.28 7.56 2i85A2 THR 45 HA 0.15 0.19 0.61 -0.75 4.39 4.59 2i85A2 THR 45 HB 0.30 -0.15 -0.03 -0.04 4.32 4.39 2i85A2 THR 45 HG23 0.38 0.05 -0.24 -0.04 1.22 1.36 2i85A2 VAL 46 H 0.07 0.39 -0.01 -0.55 8.24 8.14 2i85A2 VAL 46 HA 0.06 0.03 0.12 -0.75 4.13 3.60 2i85A2 VAL 46 HB 0.05 0.09 0.08 -0.04 2.12 2.29 2i85A2 VAL 46 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 2i85A2 VAL 46 HG23 0.03 -0.03 0.02 -0.04 0.95 0.92 2i85A2 GLY 47 H 0.08 0.02 -0.47 -0.55 8.43 7.52 2i85A2 GLY 47 HA2 0.07 0.16 0.50 -0.51 4.01 4.24 2i85A2 GLY 47 HA3 0.05 -0.00 0.40 -0.51 4.01 3.95 2i85A2 GLN 48 H 0.14 0.57 0.06 -0.55 8.47 8.70 2i85A2 GLN 48 HA 0.10 0.15 0.70 -0.75 4.36 4.56 2i85A2 GLN 48 HB3 0.11 0.02 0.14 -0.04 2.02 2.25 2i85A2 GLN 48 HG3 0.08 0.03 -0.05 -0.04 2.39 2.41 2i85A2 GLN 48 HE21 0.05 0.28 -0.08 -0.04 6.97 7.18 2i85A2 GLN 48 HE22 0.04 -0.05 0.03 -0.04 7.69 7.67 2i85A2 GLN 48 HB2 0.15 -0.06 0.03 -0.04 2.15 2.23 2i85A2 GLN 48 HG2 0.08 -0.16 -0.43 -0.04 2.40 1.85 2i85A2 TYR 49 H 0.22 0.23 0.18 -0.55 8.29 8.37 2i85A2 TYR 49 HA 0.12 0.13 0.56 -0.75 4.56 4.61 2i85A2 TYR 49 HB3 0.25 -0.02 -0.07 -0.04 2.98 3.10 2i85A2 TYR 49 HD2 0.21 0.03 0.01 -0.04 7.15 7.36 2i85A2 TYR 49 HE2 0.26 0.00 0.03 -0.04 6.85 7.10 2i85A2 TYR 49 HB2 0.30 -0.01 -0.24 -0.04 3.06 3.07 2i85A2 GLU 50 H -0.66 0.28 0.18 -0.55 8.60 7.85 2i85A2 GLU 50 HA -0.02 0.11 0.63 -0.75 4.29 4.25 2i85A2 GLU 50 HB3 -0.22 0.17 0.02 -0.04 1.99 1.92 2i85A2 GLU 50 HG3 -0.19 -0.02 0.19 -0.04 2.34 2.29 2i85A2 GLU 50 HB2 -0.18 -0.05 -0.09 -0.04 2.09 1.74 2i85A2 GLU 50 HG2 -0.25 -0.03 0.08 -0.04 2.34 2.10 2i85A2 TYR 51 H -0.32 0.09 0.18 -0.55 8.29 7.69 2i85A2 TYR 51 HA -0.01 0.31 0.91 -0.75 4.56 5.00 2i85A2 TYR 51 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.05 2i85A2 TYR 51 HD2 0.01 0.02 -0.20 -0.04 7.15 6.93 2i85A2 TYR 51 HE2 0.01 0.05 -0.02 -0.04 6.85 6.84 2i85A2 TYR 51 HB2 -0.05 0.11 0.17 -0.04 3.06 3.25 2i85A2 TYR 52 H -0.06 0.47 0.11 -0.55 8.29 8.26 2i85A2 TYR 52 HA 0.11 0.17 0.45 -0.75 4.56 4.53 2i85A2 TYR 52 HB3 0.00 0.12 -0.17 -0.04 2.98 2.89 2i85A2 TYR 52 HD2 0.03 0.01 -0.30 -0.04 7.15 6.85 2i85A2 TYR 52 HE2 0.20 0.01 -0.09 -0.04 6.85 6.93 2i85A2 TYR 52 HB2 0.04 -0.14 -0.02 -0.04 3.06 2.90 2i85A2 LYS 53 H 0.26 0.18 0.06 -0.55 8.42 8.36 2i85A2 LYS 53 HA 0.10 0.14 0.62 -0.75 4.32 4.43 2i85A2 LYS 53 HB3 0.04 0.06 -0.05 -0.04 1.79 1.80 2i85A2 LYS 53 HG3 0.04 0.05 -0.07 -0.04 1.46 1.44 2i85A2 LYS 53 HD3 0.19 -0.15 -0.20 -0.04 1.68 1.48 2i85A2 LYS 53 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 2i85A2 LYS 53 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 2i85A2 LYS 53 HG2 0.09 -0.09 -0.00 -0.04 1.46 1.41 2i85A2 LYS 53 HD2 0.12 0.04 -0.22 -0.04 1.69 1.58 2i85A2 LYS 53 HE2 0.13 0.06 0.02 -0.04 2.99 3.16 2i85A2 VAL 54 H 0.09 0.43 0.24 -0.55 8.24 8.45 2i85A2 VAL 54 HA 0.10 0.24 0.82 -0.75 4.13 4.54 2i85A2 VAL 54 HB 0.07 -0.06 0.06 -0.04 2.12 2.14 2i85A2 VAL 54 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 2i85A2 VAL 54 HG23 0.19 -0.00 -0.23 -0.04 0.95 0.87 2i85A2 TYR 55 H 0.10 0.74 0.38 -0.55 8.29 8.95 2i85A2 TYR 55 HA -0.04 -0.02 0.97 -0.75 4.56 4.71 2i85A2 TYR 55 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.91 2i85A2 TYR 55 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 2i85A2 TYR 55 HE2 -0.02 -0.07 0.04 -0.04 6.85 6.77 2i85A2 TYR 55 HB2 -0.01 0.02 -0.23 -0.04 3.06 2.80 2i85A2 MET 56 H -0.42 0.16 0.22 -0.55 8.47 7.88 2i85A2 MET 56 HA -0.49 0.10 0.83 -0.75 4.52 4.20 2i85A2 MET 56 HB3 -0.48 -0.01 0.16 -0.04 2.03 1.66 2i85A2 MET 56 HG3 -0.55 -0.03 0.21 -0.04 2.56 2.16 2i85A2 MET 56 HE3 -0.01 0.01 0.07 -0.04 2.10 2.14 2i85A2 MET 56 HB2 -0.65 0.06 0.11 -0.04 2.15 1.63 2i85A2 MET 56 HG2 -0.16 -0.01 0.20 -0.04 2.63 2.62 2i85A2 VAL 57 H -0.32 0.37 0.18 -0.55 8.24 7.92 2i85A2 VAL 57 HA -0.23 0.08 0.74 -0.75 4.13 3.96 2i85A2 VAL 57 HB -0.14 0.00 -0.17 -0.04 2.12 1.77 2i85A2 VAL 57 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.62 2i85A2 VAL 57 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 2i85A2 ASP 58 H -0.06 0.16 0.12 -0.55 8.40 8.08 2i85A2 ASP 58 HA 0.04 0.10 0.41 -0.75 4.63 4.43 2i85A2 ASP 58 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 2i85A2 ASP 58 HB2 -0.05 -0.19 0.07 -0.04 2.71 2.51 2i85A2 LYS 59 H -0.53 0.20 0.18 -0.55 8.42 7.72 2i85A2 LYS 59 HA -0.39 0.13 0.40 -0.75 4.32 3.70 2i85A2 LYS 59 HB3 -0.76 -0.04 0.13 -0.04 1.79 1.08 2i85A2 LYS 59 HG3 -0.42 0.05 0.01 -0.04 1.46 1.05 2i85A2 LYS 59 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 2i85A2 LYS 59 HE3 -0.11 0.05 -0.08 -0.04 2.99 2.81 2i85A2 LYS 59 HB2 -2.15 0.06 0.13 -0.04 1.87 -0.13 2i85A2 LYS 59 HG2 -0.29 0.01 -0.06 -0.04 1.46 1.08 2i85A2 LYS 59 HD2 -0.14 0.05 -0.05 -0.04 1.69 1.51 2i85A2 LYS 59 HE2 -0.20 -0.03 -0.25 -0.04 2.99 2.47 2i85A2 ASP 60 H -0.18 0.05 -0.21 -0.55 8.40 7.52 2i85A2 ASP 60 HA -0.09 0.14 0.46 -0.75 4.63 4.38 2i85A2 ASP 60 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.59 2i85A2 ASP 60 HB2 -0.07 0.03 0.07 -0.04 2.71 2.71 2i85A2 GLN 61 H -0.08 0.09 -0.28 -0.55 8.47 7.65 2i85A2 GLN 61 HA -0.03 0.09 0.52 -0.75 4.36 4.19 2i85A2 GLN 61 HB3 -0.01 0.16 0.03 -0.04 2.02 2.17 2i85A2 GLN 61 HG3 0.00 -0.02 0.02 -0.04 2.39 2.36 2i85A2 GLN 61 HE21 0.03 0.02 -0.09 -0.04 6.97 6.90 2i85A2 GLN 61 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 2i85A2 GLN 61 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.17 2i85A2 GLN 61 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 2i85A2 ALA 62 H -0.09 0.55 -0.18 -0.55 8.40 8.13 2i85A2 ALA 62 HA -0.04 -0.05 0.40 -0.75 4.34 3.89 2i85A2 ALA 62 HB3 -0.10 0.06 0.02 -0.04 1.41 1.35 2i85A2 ASP 63 H -0.08 0.36 -0.29 -0.55 8.40 7.84 2i85A2 ASP 63 HA -0.05 0.12 0.40 -0.75 4.63 4.34 2i85A2 ASP 63 HB3 -0.05 0.08 0.06 -0.04 2.70 2.75 2i85A2 ASP 63 HB2 -0.07 0.03 0.18 -0.04 2.71 2.81 2i85A2 ARG 64 H -0.04 0.17 -0.48 -0.55 8.46 7.56 2i85A2 ARG 64 HA -0.02 0.14 0.70 -0.75 4.34 4.40 2i85A2 ARG 64 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2i85A2 ARG 64 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2i85A2 ARG 64 HD3 -0.02 0.09 -0.03 -0.04 3.22 3.22 2i85A2 ARG 64 HB2 -0.02 0.04 0.09 -0.04 1.90 1.97 2i85A2 ARG 64 HG2 -0.02 0.03 -0.09 -0.04 1.67 1.55 2i85A2 ARG 64 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.21 2i85A2 CYS 65 H -0.02 0.25 -0.29 -0.55 8.50 7.88 2i85A2 CYS 65 HA -0.01 0.02 0.23 -0.75 4.58 4.07 2i85A2 CYS 65 HB3 -0.01 0.06 0.07 -0.04 2.97 3.05 2i85A2 CYS 65 HB2 -0.02 0.22 -0.46 -0.04 2.97 2.66 2i85A2 THR 66 H 0.00 0.36 -0.06 -0.55 8.28 8.03 2i85A2 THR 66 HA 0.02 0.34 0.92 -0.75 4.39 4.92 2i85A2 THR 66 HB 0.01 0.04 -0.01 -0.04 4.32 4.33 2i85A2 THR 66 HG23 0.00 0.02 -0.18 -0.04 1.22 1.01 2i85A2 ILE 67 H 0.03 0.83 0.30 -0.55 8.25 8.86 2i85A2 ILE 67 HA 0.16 0.09 0.65 -0.75 4.18 4.33 2i85A2 ILE 67 HB 0.00 0.01 -0.11 -0.04 1.89 1.76 2i85A2 ILE 67 HG13 0.05 0.00 -0.15 -0.04 1.21 1.07 2i85A2 ILE 67 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 2i85A2 ILE 67 HD13 0.08 0.01 -0.50 -0.04 0.88 0.43 2i85A2 ILE 67 HG12 0.04 0.15 -0.18 -0.04 1.49 1.46 2i85A2 LYS 68 H -0.05 0.20 0.05 -0.55 8.42 8.06 2i85A2 LYS 68 HA -0.02 0.16 0.90 -0.75 4.32 4.60 2i85A2 LYS 68 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 2i85A2 LYS 68 HG3 0.04 0.01 -0.04 -0.04 1.46 1.44 2i85A2 LYS 68 HD3 -0.00 0.00 0.09 -0.04 1.68 1.73 2i85A2 LYS 68 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2i85A2 LYS 68 HB2 0.08 0.02 0.05 -0.04 1.87 1.98 2i85A2 LYS 68 HG2 0.03 0.09 -0.13 -0.04 1.46 1.41 2i85A2 LYS 68 HD2 0.00 -0.07 0.00 -0.04 1.69 1.58 2i85A2 LYS 68 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2i85A2 LYS 69 H -0.05 0.22 0.13 -0.55 8.42 8.17 2i85A2 LYS 69 HA -0.09 0.17 0.47 -0.75 4.32 4.12 2i85A2 LYS 69 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 2i85A2 LYS 69 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.33 2i85A2 LYS 69 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 2i85A2 LYS 69 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.89 2i85A2 LYS 69 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 2i85A2 LYS 69 HG2 -0.02 0.00 0.12 -0.04 1.46 1.52 2i85A2 LYS 69 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 2i85A2 LYS 69 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2i85A2 GLU 70 H -0.04 -0.02 -0.33 -0.55 8.60 7.65 2i85A2 GLU 70 HA -0.02 0.09 0.52 -0.75 4.29 4.12 2i85A2 GLU 70 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2i85A2 GLU 70 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2i85A2 GLU 70 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.00 2i85A2 GLU 70 HG2 -0.01 0.03 0.00 -0.04 2.34 2.33 2i85A2 ASN 71 H -0.14 0.38 -0.37 -0.55 8.53 7.85 2i85A2 ASN 71 HA -0.05 0.12 0.71 -0.75 4.76 4.79 2i85A2 ASN 71 HB3 -0.33 -0.01 0.08 -0.04 2.79 2.49 2i85A2 ASN 71 HD21 0.04 -0.14 -0.37 -0.04 7.03 6.52 2i85A2 ASN 71 HD22 0.09 -0.00 -0.08 -0.04 7.74 7.71 2i85A2 ASN 71 HB2 -0.23 -0.01 0.05 -0.04 2.88 2.65 2i85A2 THR 72 H -0.09 0.15 0.14 -0.55 8.28 7.93 2i85A2 THR 72 HA -0.14 0.22 0.82 -0.75 4.39 4.54 2i85A2 THR 72 HB -0.03 0.07 -0.01 -0.04 4.32 4.31 2i85A2 THR 72 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.96 2i85A2 PRO 73 HA 0.18 -0.05 0.54 -0.51 4.44 4.60 2i85A2 PRO 73 HB3 0.07 -0.05 -0.29 -0.04 2.02 1.72 2i85A2 PRO 73 HG3 -0.01 0.04 -0.03 -0.04 2.03 1.99 2i85A2 PRO 73 HD3 -0.11 0.17 0.10 -0.04 3.65 3.78 2i85A2 PRO 73 HB2 0.04 0.08 -0.04 -0.04 2.28 2.32 2i85A2 PRO 73 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2i85A2 PRO 73 HD2 -0.05 0.11 0.16 -0.04 3.68 3.86 2i85A2 LEU 74 H 0.07 0.13 0.40 -0.55 8.37 8.42 2i85A2 LEU 74 HA -0.10 0.08 0.46 -0.75 4.35 4.04 2i85A2 LEU 74 HB3 -0.06 0.01 0.17 -0.04 1.64 1.72 2i85A2 LEU 74 HG -0.06 0.06 0.04 -0.04 1.64 1.64 2i85A2 LEU 74 HD13 -0.13 -0.00 -0.16 -0.04 0.93 0.60 2i85A2 LEU 74 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 2i85A2 LEU 74 HB2 -0.29 0.02 0.08 -0.04 1.64 1.41 2i85A2 LEU 75 H -0.05 0.31 -0.17 -0.55 8.37 7.92 2i85A2 LEU 75 HA -0.15 0.17 0.79 -0.75 4.35 4.40 2i85A2 LEU 75 HB3 0.05 -0.19 0.11 -0.04 1.64 1.56 2i85A2 LEU 75 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 2i85A2 LEU 75 HD13 0.02 -0.00 -0.23 -0.04 0.93 0.68 2i85A2 LEU 75 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2i85A2 LEU 75 HB2 -0.06 0.01 -0.08 -0.04 1.64 1.47 2i85A2 ASN 76 H -0.00 0.22 -0.01 -0.55 8.53 8.19 2i85A2 ASN 76 HA -0.03 0.17 0.73 -0.75 4.76 4.87 2i85A2 ASN 76 HB3 -0.02 0.04 0.19 -0.04 2.79 2.96 2i85A2 ASN 76 HD21 -0.01 0.01 -0.32 -0.04 7.03 6.67 2i85A2 ASN 76 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 2i85A2 ASN 76 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 2i85A2 CYS 77 H -0.14 0.25 -0.16 -0.55 8.50 7.91 2i85A2 CYS 77 HA -0.16 0.11 0.50 -0.75 4.58 4.28 2i85A2 CYS 77 HB3 -1.01 -0.06 0.23 -0.04 2.97 2.10 2i85A2 CYS 77 HB2 -0.85 0.01 -0.01 -0.04 2.97 2.08 2i85A2 ALA 78 H -0.10 0.55 -0.90 -0.55 8.40 7.40 2i85A2 ALA 78 HA -0.11 0.02 0.71 -0.75 4.34 4.21 2i85A2 ALA 78 HB3 -0.33 0.00 -0.12 -0.04 1.41 0.92 2i85A2 LYS 79 H -0.09 0.25 0.14 -0.55 8.42 8.16 2i85A2 LYS 79 HA -0.11 0.08 0.34 -0.75 4.32 3.88 2i85A2 LYS 79 HB3 -0.06 -0.20 -0.01 -0.04 1.79 1.48 2i85A2 LYS 79 HG3 -0.08 0.10 0.29 -0.04 1.46 1.73 2i85A2 LYS 79 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.49 2i85A2 LYS 79 HE3 -0.04 -0.06 0.04 -0.04 2.99 2.88 2i85A2 LYS 79 HB2 -0.07 0.11 -0.21 -0.04 1.87 1.66 2i85A2 LYS 79 HG2 -0.05 -0.10 0.08 -0.04 1.46 1.34 2i85A2 LYS 79 HD2 -0.05 0.11 -0.08 -0.04 1.69 1.63 2i85A2 LYS 79 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2i85A2 PRO 80 HA -0.02 0.16 0.55 -0.51 4.44 4.62 2i85A2 PRO 80 HB3 -0.03 0.07 0.09 -0.04 2.02 2.12 2i85A2 PRO 80 HG3 -0.04 0.10 0.08 -0.04 2.03 2.13 2i85A2 PRO 80 HD3 -0.07 0.18 0.15 -0.04 3.65 3.87 2i85A2 PRO 80 HB2 -0.02 0.05 0.05 -0.04 2.28 2.31 2i85A2 PRO 80 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.05 2i85A2 PRO 80 HD2 -0.05 0.13 0.19 -0.04 3.68 3.91 2i85A2 ASP 81 H -0.04 0.18 0.02 -0.55 8.40 8.02 2i85A2 ASP 81 HA -0.05 0.15 0.69 -0.75 4.63 4.66 2i85A2 ASP 81 HB3 -0.03 0.03 -0.10 -0.04 2.70 2.56 2i85A2 ASP 81 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 2i85A2 GLN 82 H -0.06 0.20 -0.36 -0.55 8.47 7.70 2i85A2 GLN 82 HA -0.05 0.11 0.72 -0.75 4.36 4.38 2i85A2 GLN 82 HB3 -0.05 0.09 -0.08 -0.04 2.02 1.95 2i85A2 GLN 82 HG3 -0.04 0.04 0.04 -0.04 2.39 2.39 2i85A2 GLN 82 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.84 2i85A2 GLN 82 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.62 2i85A2 GLN 82 HB2 -0.04 -0.13 -0.11 -0.04 2.15 1.82 2i85A2 GLN 82 HG2 -0.04 0.10 0.05 -0.04 2.40 2.47 2i85A2 ASP 83 H -0.07 0.14 0.07 -0.55 8.40 7.99 2i85A2 ASP 83 HA -0.11 0.10 0.73 -0.75 4.63 4.60 2i85A2 ASP 83 HB3 -0.13 -0.09 0.08 -0.04 2.70 2.52 2i85A2 ASP 83 HB2 -0.11 0.12 -0.08 -0.04 2.71 2.60 2i85A2 ILE 84 H -0.06 0.71 0.28 -0.55 8.25 8.63 2i85A2 ILE 84 HA 0.01 0.14 0.86 -0.75 4.18 4.43 2i85A2 ILE 84 HB -0.03 0.15 -0.07 -0.04 1.89 1.90 2i85A2 ILE 84 HG13 0.17 -0.01 0.02 -0.04 1.21 1.35 2i85A2 ILE 84 HG23 0.01 -0.04 -0.26 -0.04 0.93 0.61 2i85A2 ILE 84 HD13 0.03 0.06 0.02 -0.04 0.88 0.95 2i85A2 ILE 84 HG12 0.05 -0.32 -0.12 -0.04 1.49 1.07 2i85A2 LYS 85 H 0.05 0.28 0.15 -0.55 8.42 8.35 2i85A2 LYS 85 HA 0.08 0.27 0.74 -0.75 4.32 4.66 2i85A2 LYS 85 HB3 -0.03 0.02 -0.08 -0.04 1.79 1.66 2i85A2 LYS 85 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.37 2i85A2 LYS 85 HD3 -0.07 -0.00 -0.08 -0.04 1.68 1.49 2i85A2 LYS 85 HE3 -0.13 0.00 -0.26 -0.04 2.99 2.56 2i85A2 LYS 85 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.81 2i85A2 LYS 85 HG2 -0.06 -0.01 -0.19 -0.04 1.46 1.16 2i85A2 LYS 85 HD2 -0.06 0.00 -0.11 -0.04 1.69 1.49 2i85A2 LYS 85 HE2 -0.09 -0.00 -0.09 -0.04 2.99 2.77 2i85A2 PHE 86 H 0.16 0.76 0.29 -0.55 8.34 9.00 2i85A2 PHE 86 HA 0.00 0.10 0.78 -0.75 4.62 4.75 2i85A2 PHE 86 HB3 0.03 -0.02 -0.04 -0.04 3.06 3.00 2i85A2 PHE 86 HD2 0.00 -0.07 -0.16 -0.04 7.28 7.01 2i85A2 PHE 86 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 2i85A2 PHE 86 HZ -0.00 -0.03 0.04 -0.04 7.32 7.28 2i85A2 PHE 86 HB2 0.03 -0.04 -0.04 -0.04 3.15 3.05 2i85A2 THR 87 H -0.06 0.23 0.10 -0.55 8.28 8.00 2i85A2 THR 87 HA 0.07 0.18 1.02 -0.75 4.39 4.91 2i85A2 THR 87 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 2i85A2 THR 87 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.18 2i85A2 ILE 88 H 0.09 0.65 0.27 -0.55 8.25 8.71 2i85A2 ILE 88 HA 0.03 0.13 0.91 -0.75 4.18 4.50 2i85A2 ILE 88 HB 0.11 -0.03 0.10 -0.04 1.89 2.02 2i85A2 ILE 88 HG13 0.09 0.09 0.05 -0.04 1.21 1.40 2i85A2 ILE 88 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 2i85A2 ILE 88 HD13 0.26 -0.01 -0.30 -0.04 0.88 0.80 2i85A2 ILE 88 HG12 0.13 0.02 -0.04 -0.04 1.49 1.56 2i85A2 LYS 89 H -0.05 0.25 0.13 -0.55 8.42 8.19 2i85A2 LYS 89 HA 0.05 0.09 0.93 -0.75 4.32 4.64 2i85A2 LYS 89 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 2i85A2 LYS 89 HG3 -0.77 -0.19 -0.08 -0.04 1.46 0.37 2i85A2 LYS 89 HD3 -0.13 0.04 -0.01 -0.04 1.68 1.55 2i85A2 LYS 89 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 2i85A2 LYS 89 HB2 -0.08 0.05 0.16 -0.04 1.87 1.95 2i85A2 LYS 89 HG2 -0.23 0.05 0.05 -0.04 1.46 1.28 2i85A2 LYS 89 HD2 -0.23 0.00 -0.01 -0.04 1.69 1.41 2i85A2 LYS 89 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.78 2i85A2 PHE 90 H 0.27 0.38 0.23 -0.55 8.34 8.67 2i85A2 PHE 90 HA 0.01 -0.03 0.34 -0.75 4.62 4.18 2i85A2 PHE 90 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 2i85A2 PHE 90 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2i85A2 PHE 90 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 2i85A2 PHE 90 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 2i85A2 PHE 90 HB2 -0.00 -0.14 -0.08 -0.04 3.15 2.89 2i85A2 GLN 91 H -1.33 0.01 -0.38 -0.55 8.47 6.22 2i85A2 GLN 91 HA -0.18 -0.09 0.31 -0.75 4.36 3.65 2i85A2 GLN 91 HB3 -0.34 -0.01 -0.00 -0.04 2.02 1.63 2i85A2 GLN 91 HG3 -0.09 0.09 -0.37 -0.04 2.39 1.98 2i85A2 GLN 91 HE21 0.06 -0.01 0.03 -0.04 6.97 7.00 2i85A2 GLN 91 HE22 0.05 -0.06 0.02 -0.04 7.69 7.66 2i85A2 GLN 91 HB2 -0.61 -0.03 0.03 -0.04 2.15 1.50 2i85A2 GLN 91 HG2 -0.16 -0.06 -0.22 -0.04 2.40 1.93 2i85A2 GLU 92 H 0.04 -0.00 0.19 -0.55 8.60 8.28 2i85A2 GLU 92 HA 0.08 0.24 0.63 -0.75 4.29 4.49 2i85A2 GLU 92 HB3 0.10 -0.12 0.23 -0.04 1.99 2.16 2i85A2 GLU 92 HG3 0.15 -0.02 0.04 -0.04 2.34 2.47 2i85A2 GLU 92 HB2 0.05 0.06 0.12 -0.04 2.09 2.29 2i85A2 GLU 92 HG2 0.13 -0.01 0.00 -0.04 2.34 2.42 2i85A2 PHE 93 H 0.21 0.03 0.12 -0.55 8.34 8.14 2i85A2 PHE 93 HA 0.03 0.03 0.52 -0.75 4.62 4.44 2i85A2 PHE 93 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 2i85A2 PHE 93 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.19 2i85A2 PHE 93 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 2i85A2 PHE 93 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 2i85A2 PHE 93 HB2 0.03 0.02 0.10 -0.04 3.15 3.25 2i85A2 SER 94 H -0.43 0.20 0.16 -0.55 8.46 7.84 2i85A2 SER 94 HA -0.39 0.19 0.80 -0.75 4.49 4.33 2i85A2 SER 94 HB3 -0.18 -0.14 0.06 -0.04 3.93 3.63 2i85A2 SER 94 HB2 -0.17 0.08 0.15 -0.04 3.95 3.96 2i85A2 PRO 95 HA -0.23 0.12 0.41 -0.51 4.44 4.22 2i85A2 PRO 95 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2i85A2 PRO 95 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2i85A2 PRO 95 HD3 -0.33 0.19 0.11 -0.04 3.65 3.59 2i85A2 PRO 95 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 2i85A2 PRO 95 HG2 -0.07 0.04 0.03 -0.04 2.03 1.98 2i85A2 PRO 95 HD2 -0.20 0.09 0.21 -0.04 3.68 3.75 2i85A2 ASN 96 H -0.14 0.05 -0.24 -0.55 8.53 7.65 2i85A2 ASN 96 HA -0.04 0.09 0.46 -0.75 4.76 4.51 2i85A2 ASN 96 HB3 -0.05 0.01 0.03 -0.04 2.79 2.73 2i85A2 ASN 96 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 2i85A2 ASN 96 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2i85A2 ASN 96 HB2 -0.08 -0.03 0.11 -0.04 2.88 2.85 2i85A2 LEU 97 H -0.06 0.19 -0.01 -0.55 8.37 7.95 2i85A2 LEU 97 HA 0.06 0.16 0.53 -0.75 4.35 4.35 2i85A2 LEU 97 HB3 0.06 -0.21 -0.05 -0.04 1.64 1.40 2i85A2 LEU 97 HG 0.11 -0.01 0.18 -0.04 1.64 1.88 2i85A2 LEU 97 HD13 0.03 0.07 0.04 -0.04 0.93 1.03 2i85A2 LEU 97 HD23 0.15 -0.01 0.03 -0.04 0.89 1.02 2i85A2 LEU 97 HB2 0.02 0.03 -0.27 -0.04 1.64 1.38 2i85A2 TRP 98 H 0.34 0.21 0.14 -0.55 7.97 8.11 2i85A2 TRP 98 HA -0.05 0.13 0.59 -0.75 4.62 4.54 2i85A2 TRP 98 HB3 -0.01 0.01 0.12 -0.04 3.23 3.31 2i85A2 TRP 98 HD1 -0.01 -0.07 -0.07 -0.04 7.22 7.02 2i85A2 TRP 98 HE1 0.00 0.01 -0.05 -0.04 10.20 10.11 2i85A2 TRP 98 HE3 0.01 -0.02 -0.00 -0.04 7.59 7.54 2i85A2 TRP 98 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2i85A2 TRP 98 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2i85A2 TRP 98 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2i85A2 TRP 98 HB2 -0.00 0.03 0.13 -0.04 3.23 3.35 2i85A2 GLY 99 H 0.06 0.01 -0.40 -0.55 8.43 7.55 2i85A2 GLY 99 HA2 -0.31 0.11 0.44 -0.51 4.01 3.74 2i85A2 GLY 99 HA3 -0.04 0.01 0.27 -0.51 4.01 3.75 2i85A2 LEU 100 H -0.08 0.05 -0.12 -0.55 8.37 7.67 2i85A2 LEU 100 HA -0.09 0.11 0.62 -0.75 4.35 4.24 2i85A2 LEU 100 HB3 -0.04 0.11 0.09 -0.04 1.64 1.76 2i85A2 LEU 100 HG -0.02 -0.13 -0.02 -0.04 1.64 1.44 2i85A2 LEU 100 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.84 2i85A2 LEU 100 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 2i85A2 LEU 100 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.56 2i85A2 GLU 101 H -0.16 -0.11 -0.30 -0.55 8.60 7.49 2i85A2 GLU 101 HA -0.01 0.18 0.46 -0.75 4.29 4.17 2i85A2 GLU 101 HB3 -0.02 0.00 -0.08 -0.04 1.99 1.85 2i85A2 GLU 101 HG3 0.17 -0.01 0.07 -0.04 2.34 2.52 2i85A2 GLU 101 HB2 -0.07 0.02 0.18 -0.04 2.09 2.19 2i85A2 GLU 101 HG2 0.01 -0.15 0.18 -0.04 2.34 2.35 2i85A2 PHE 102 H 0.09 0.13 0.14 -0.55 8.34 8.14 2i85A2 PHE 102 HA -0.21 0.14 0.68 -0.75 4.62 4.47 2i85A2 PHE 102 HB3 -0.12 -0.06 -0.12 -0.04 3.06 2.72 2i85A2 PHE 102 HD2 -0.25 0.04 -0.02 -0.04 7.28 7.01 2i85A2 PHE 102 HE2 -0.78 -0.05 -0.06 -0.04 7.38 6.46 2i85A2 PHE 102 HZ -0.96 -0.09 -0.08 -0.04 7.32 6.15 2i85A2 PHE 102 HB2 -0.12 0.07 -0.03 -0.04 3.15 3.02 2i85A2 GLN 103 H 0.23 0.25 0.12 -0.55 8.47 8.51 2i85A2 GLN 103 HA 0.08 0.06 0.87 -0.75 4.36 4.62 2i85A2 GLN 103 HB3 0.06 0.08 0.03 -0.04 2.02 2.15 2i85A2 GLN 103 HG3 0.07 0.05 -0.31 -0.04 2.39 2.16 2i85A2 GLN 103 HE21 0.00 0.00 -0.21 -0.04 6.97 6.73 2i85A2 GLN 103 HE22 -0.15 0.04 -0.09 -0.04 7.69 7.44 2i85A2 GLN 103 HB2 0.07 0.00 0.07 -0.04 2.15 2.25 2i85A2 GLN 103 HG2 0.08 0.00 -0.05 -0.04 2.40 2.40 2i85A2 LYS 104 H 0.04 0.09 0.10 -0.55 8.42 8.10 2i85A2 LYS 104 HA -0.01 0.09 0.44 -0.75 4.32 4.09 2i85A2 LYS 104 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 2i85A2 LYS 104 HG3 0.02 0.06 -0.15 -0.04 1.46 1.35 2i85A2 LYS 104 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2i85A2 LYS 104 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2i85A2 LYS 104 HB2 0.00 -0.14 0.08 -0.04 1.87 1.77 2i85A2 LYS 104 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2i85A2 LYS 104 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2i85A2 LYS 104 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2i85A2 ASN 105 H -0.00 0.06 0.23 -0.55 8.53 8.27 2i85A2 ASN 105 HA 0.00 0.01 0.43 -0.75 4.76 4.44 2i85A2 ASN 105 HB3 0.01 -0.08 0.08 -0.04 2.79 2.77 2i85A2 ASN 105 HD21 0.02 -0.13 -0.24 -0.04 7.03 6.63 2i85A2 ASN 105 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 2i85A2 ASN 105 HB2 0.01 0.01 0.21 -0.04 2.88 3.07 2i85A2 LYS 106 H -0.01 0.34 -0.16 -0.55 8.42 8.04 2i85A2 LYS 106 HA 0.02 0.03 0.82 -0.75 4.32 4.44 2i85A2 LYS 106 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.75 2i85A2 LYS 106 HG3 0.06 -0.03 -0.05 -0.04 1.46 1.39 2i85A2 LYS 106 HD3 0.07 0.10 -0.04 -0.04 1.68 1.78 2i85A2 LYS 106 HE3 0.05 0.01 0.10 -0.04 2.99 3.10 2i85A2 LYS 106 HB2 0.04 0.19 -0.26 -0.04 1.87 1.80 2i85A2 LYS 106 HG2 0.04 0.05 -0.00 -0.04 1.46 1.51 2i85A2 LYS 106 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.69 2i85A2 LYS 106 HE2 0.06 -0.00 0.08 -0.04 2.99 3.09 2i85A2 ASP 107 H -0.02 0.14 0.17 -0.55 8.40 8.15 2i85A2 ASP 107 HA -0.16 0.14 0.86 -0.75 4.63 4.71 2i85A2 ASP 107 HB3 -0.33 0.01 0.05 -0.04 2.70 2.40 2i85A2 ASP 107 HB2 -0.34 -0.04 0.03 -0.04 2.71 2.31 2i85A2 TYR 108 H -0.14 0.67 0.33 -0.55 8.29 8.60 2i85A2 TYR 108 HA -0.12 0.12 0.90 -0.75 4.56 4.72 2i85A2 TYR 108 HB3 -0.04 -0.10 0.01 -0.04 2.98 2.81 2i85A2 TYR 108 HD2 0.11 -0.01 -0.10 -0.04 7.15 7.11 2i85A2 TYR 108 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.70 2i85A2 TYR 108 HB2 0.06 0.09 0.05 -0.04 3.06 3.22 2i85A2 TYR 109 H -0.36 0.25 0.16 -0.55 8.29 7.79 2i85A2 TYR 109 HA -0.08 0.38 0.95 -0.75 4.56 5.05 2i85A2 TYR 109 HB3 -0.10 0.10 0.08 -0.04 2.98 3.02 2i85A2 TYR 109 HD2 -0.03 0.10 0.07 -0.04 7.15 7.25 2i85A2 TYR 109 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2i85A2 TYR 109 HB2 -0.14 -0.07 0.04 -0.04 3.06 2.85 2i85A2 ILE 110 H 0.02 0.45 0.36 -0.55 8.25 8.53 2i85A2 ILE 110 HA -0.22 0.06 0.92 -0.75 4.18 4.20 2i85A2 ILE 110 HB -0.02 -0.07 -0.06 -0.04 1.89 1.71 2i85A2 ILE 110 HG13 -0.09 -0.06 -0.50 -0.04 1.21 0.53 2i85A2 ILE 110 HG23 -0.05 -0.01 -0.33 -0.04 0.93 0.50 2i85A2 ILE 110 HD13 0.19 0.01 -0.18 -0.04 0.88 0.86 2i85A2 ILE 110 HG12 -0.39 0.07 -0.22 -0.04 1.49 0.91 2i85A2 ILE 111 H -0.07 0.73 0.38 -0.55 8.25 8.75 2i85A2 ILE 111 HA -0.01 0.25 1.02 -0.75 4.18 4.67 2i85A2 ILE 111 HB -0.02 0.08 0.18 -0.04 1.89 2.09 2i85A2 ILE 111 HG13 0.03 -0.04 -0.35 -0.04 1.21 0.80 2i85A2 ILE 111 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.59 2i85A2 ILE 111 HD13 0.00 0.02 -0.23 -0.04 0.88 0.63 2i85A2 ILE 111 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 2i85A2 SER 112 H 0.00 0.55 0.34 -0.55 8.46 8.80 2i85A2 SER 112 HA 0.06 0.22 0.87 -0.75 4.49 4.90 2i85A2 SER 112 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.85 2i85A2 SER 112 HB2 0.04 -0.00 -0.23 -0.04 3.95 3.71 2i85A2 THR 113 H 0.06 0.42 0.12 -0.55 8.28 8.33 2i85A2 THR 113 HA 0.01 -0.08 0.84 -0.75 4.39 4.41 2i85A2 THR 113 HB 0.02 0.06 0.07 -0.04 4.32 4.43 2i85A2 THR 113 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 2i85A2 SER 114 H -0.01 0.24 -0.11 -0.55 8.46 8.04 2i85A2 SER 114 HA 0.02 0.18 0.49 -0.75 4.49 4.42 2i85A2 SER 114 HB3 -0.06 0.06 -0.04 -0.04 3.93 3.85 2i85A2 SER 114 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 2i85A2 ASN 115 H -0.02 -0.16 -0.27 -0.55 8.53 7.53 2i85A2 ASN 115 HA -0.04 0.14 0.58 -0.75 4.76 4.69 2i85A2 ASN 115 HB3 -0.01 0.23 0.10 -0.04 2.79 3.07 2i85A2 ASN 115 HD21 -0.02 0.01 0.14 -0.04 7.03 7.12 2i85A2 ASN 115 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2i85A2 ASN 115 HB2 -0.02 -0.36 0.17 -0.04 2.88 2.64 2i85A2 GLY 116 H -0.00 0.36 -0.53 -0.55 8.43 7.71 2i85A2 GLY 116 HA2 0.01 0.27 0.37 -0.51 4.01 4.16 2i85A2 GLY 116 HA3 0.03 0.05 0.33 -0.51 4.01 3.92 2i85A2 SER 117 H -0.05 0.41 -0.90 -0.55 8.46 7.37 2i85A2 SER 117 HA -0.22 0.10 0.47 -0.75 4.49 4.09 2i85A2 SER 117 HB3 -0.09 -0.04 0.10 -0.04 3.93 3.86 2i85A2 SER 117 HB2 -0.05 -0.07 -0.05 -0.04 3.95 3.73 2i85A2 LEU 118 H -0.08 0.19 0.13 -0.55 8.37 8.06 2i85A2 LEU 118 HA 0.07 0.06 0.27 -0.75 4.35 3.99 2i85A2 LEU 118 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2i85A2 LEU 118 HG 0.06 0.04 0.07 -0.04 1.64 1.77 2i85A2 LEU 118 HD13 0.16 0.01 0.04 -0.04 0.93 1.10 2i85A2 LEU 118 HD23 -0.01 0.01 0.10 -0.04 0.89 0.96 2i85A2 LEU 118 HB2 0.00 -0.01 0.13 -0.04 1.64 1.72 2i85A2 GLU 119 H -0.01 0.04 -0.41 -0.55 8.60 7.68 2i85A2 GLU 119 HA 0.00 0.05 0.42 -0.75 4.29 4.02 2i85A2 GLU 119 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 2i85A2 GLU 119 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.20 2i85A2 GLU 119 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 2i85A2 GLU 119 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 2i85A2 GLY 120 H 0.00 0.53 -0.32 -0.55 8.43 8.09 2i85A2 GLY 120 HA2 0.01 0.04 0.55 -0.51 4.01 4.10 2i85A2 GLY 120 HA3 0.00 0.08 0.29 -0.51 4.01 3.88 2i85A2 LEU 121 H 0.03 0.22 -0.06 -0.55 8.37 8.02 2i85A2 LEU 121 HA 0.06 0.18 0.31 -0.75 4.35 4.15 2i85A2 LEU 121 HB3 0.10 -0.04 -0.11 -0.04 1.64 1.55 2i85A2 LEU 121 HG 0.05 -0.08 -0.14 -0.04 1.64 1.44 2i85A2 LEU 121 HD13 0.08 -0.00 -0.18 -0.04 0.93 0.78 2i85A2 LEU 121 HD23 0.10 0.00 -0.03 -0.04 0.89 0.93 2i85A2 LEU 121 HB2 0.20 0.14 -0.05 -0.04 1.64 1.89 2i85A2 ASP 122 H 0.03 0.08 -0.19 -0.55 8.40 7.77 2i85A2 ASP 122 HA 0.01 0.12 0.50 -0.75 4.63 4.51 2i85A2 ASP 122 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2i85A2 ASP 122 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 2i85A2 ASN 123 H 0.02 0.26 -0.78 -0.55 8.53 7.49 2i85A2 ASN 123 HA 0.00 0.05 0.59 -0.75 4.76 4.65 2i85A2 ASN 123 HB3 0.01 0.19 0.27 -0.04 2.79 3.21 2i85A2 ASN 123 HD21 -0.00 -0.01 0.09 -0.04 7.03 7.07 2i85A2 ASN 123 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 2i85A2 ASN 123 HB2 0.01 -0.12 0.12 -0.04 2.88 2.85 2i85A2 GLN 124 H 0.00 0.49 -0.02 -0.55 8.47 8.40 2i85A2 GLN 124 HA 0.01 0.05 0.34 -0.75 4.36 4.01 2i85A2 GLN 124 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.98 2i85A2 GLN 124 HG3 -0.00 0.08 -0.16 -0.04 2.39 2.27 2i85A2 GLN 124 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 2i85A2 GLN 124 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.64 2i85A2 GLN 124 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 2i85A2 GLN 124 HG2 -0.03 -0.08 -0.15 -0.04 2.40 2.10 2i85A2 GLU 125 H 0.01 0.60 -0.82 -0.55 8.60 7.84 2i85A2 GLU 125 HA 0.01 0.20 0.75 -0.75 4.29 4.50 2i85A2 GLU 125 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2i85A2 GLU 125 HG3 0.00 -0.12 -0.45 -0.04 2.34 1.73 2i85A2 GLU 125 HB2 0.00 -0.02 -0.07 -0.04 2.09 1.96 2i85A2 GLU 125 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 2i85A2 GLY 126 H -0.00 0.38 0.17 -0.55 8.43 8.43 2i85A2 GLY 126 HA2 -0.01 0.06 0.40 -0.51 4.01 3.96 2i85A2 GLY 126 HA3 -0.01 0.03 0.39 -0.51 4.01 3.92 2i85A2 GLY 127 H -0.01 0.13 0.10 -0.55 8.43 8.10 2i85A2 GLY 127 HA2 -0.01 0.25 0.74 -0.51 4.01 4.47 2i85A2 GLY 127 HA3 -0.01 -0.06 0.28 -0.51 4.01 3.71 2i85A2 VAL 128 H -0.02 -0.02 0.22 -0.55 8.24 7.87 2i85A2 VAL 128 HA -0.03 0.11 0.37 -0.75 4.13 3.83 2i85A2 VAL 128 HB -0.04 0.10 0.09 -0.04 2.12 2.23 2i85A2 VAL 128 HG13 -0.04 -0.04 0.05 -0.04 0.97 0.91 2i85A2 VAL 128 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 2i85A2 CYS 129 H -0.02 0.20 0.04 -0.55 8.50 8.17 2i85A2 CYS 129 HA -0.03 -0.29 0.41 -0.75 4.58 3.91 2i85A2 CYS 129 HB3 -0.02 0.11 0.23 -0.04 2.97 3.26 2i85A2 CYS 129 HB2 -0.02 0.13 0.09 -0.04 2.97 3.12 2i85A2 GLN 130 H -0.02 0.27 -0.64 -0.55 8.47 7.53 2i85A2 GLN 130 HA -0.03 0.19 0.22 -0.75 4.36 3.98 2i85A2 GLN 130 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2i85A2 GLN 130 HG3 -0.02 0.07 -0.10 -0.04 2.39 2.30 2i85A2 GLN 130 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 2i85A2 GLN 130 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2i85A2 GLN 130 HB2 -0.02 -0.15 0.04 -0.04 2.15 1.98 2i85A2 GLN 130 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 2i85A2 THR 131 H -0.03 0.11 0.00 -0.55 8.28 7.81 2i85A2 THR 131 HA -0.03 0.20 0.78 -0.75 4.39 4.58 2i85A2 THR 131 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 2i85A2 THR 131 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 2i85A2 ARG 132 H -0.04 0.07 0.23 -0.55 8.46 8.17 2i85A2 ARG 132 HA -0.05 0.07 0.48 -0.75 4.34 4.09 2i85A2 ARG 132 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.70 2i85A2 ARG 132 HG3 -0.08 0.10 -0.22 -0.04 1.67 1.43 2i85A2 ARG 132 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2i85A2 ARG 132 HB2 -0.04 -0.06 0.15 -0.04 1.90 1.90 2i85A2 ARG 132 HG2 -0.06 -0.11 -0.07 -0.04 1.67 1.39 2i85A2 ARG 132 HD2 -0.07 0.09 0.06 -0.04 3.22 3.26 2i85A2 ALA 133 H -0.04 0.18 -0.33 -0.55 8.40 7.66 2i85A2 ALA 133 HA -0.04 0.03 0.19 -0.75 4.34 3.76 2i85A2 ALA 133 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2i85A2 MET 134 H -0.04 0.10 -0.05 -0.55 8.47 7.93 2i85A2 MET 134 HA -0.05 0.17 0.78 -0.75 4.52 4.66 2i85A2 MET 134 HB3 -0.04 -0.09 0.11 -0.04 2.03 1.97 2i85A2 MET 134 HG3 -0.06 0.07 -0.04 -0.04 2.56 2.49 2i85A2 MET 134 HE3 -0.14 0.02 -0.11 -0.04 2.10 1.83 2i85A2 MET 134 HB2 -0.06 0.08 -0.28 -0.04 2.15 1.85 2i85A2 MET 134 HG2 -0.04 -0.11 -0.03 -0.04 2.63 2.41 2i85A2 LYS 135 H -0.03 0.69 0.22 -0.55 8.42 8.75 2i85A2 LYS 135 HA -0.01 0.14 0.87 -0.75 4.32 4.56 2i85A2 LYS 135 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 2i85A2 LYS 135 HG3 -0.02 -0.05 -0.14 -0.04 1.46 1.21 2i85A2 LYS 135 HD3 -0.05 0.08 -0.04 -0.04 1.68 1.63 2i85A2 LYS 135 HE3 -0.12 -0.08 -0.02 -0.04 2.99 2.73 2i85A2 LYS 135 HB2 -0.02 0.05 0.18 -0.04 1.87 2.05 2i85A2 LYS 135 HG2 -0.03 0.21 0.02 -0.04 1.46 1.61 2i85A2 LYS 135 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.52 2i85A2 LYS 135 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 2i85A2 ILE 136 H 0.02 0.67 0.38 -0.55 8.25 8.78 2i85A2 ILE 136 HA 0.03 0.27 1.05 -0.75 4.18 4.77 2i85A2 ILE 136 HB 0.04 0.07 0.00 -0.04 1.89 1.96 2i85A2 ILE 136 HG13 0.06 -0.10 -0.19 -0.04 1.21 0.94 2i85A2 ILE 136 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.64 2i85A2 ILE 136 HD13 0.12 0.00 -0.39 -0.04 0.88 0.57 2i85A2 ILE 136 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 2i85A2 LEU 137 H 0.04 0.49 0.31 -0.55 8.37 8.66 2i85A2 LEU 137 HA 0.07 0.32 0.94 -0.75 4.35 4.92 2i85A2 LEU 137 HB3 0.07 -0.02 0.03 -0.04 1.64 1.68 2i85A2 LEU 137 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 2i85A2 LEU 137 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.75 2i85A2 LEU 137 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2i85A2 LEU 137 HB2 0.23 0.04 0.03 -0.04 1.64 1.91 2i85A2 MET 138 H -0.07 0.63 0.16 -0.55 8.47 8.65 2i85A2 MET 138 HA -0.07 0.14 0.70 -0.75 4.52 4.54 2i85A2 MET 138 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 2i85A2 MET 138 HG3 -0.15 0.05 -0.16 -0.04 2.56 2.26 2i85A2 MET 138 HE3 -0.21 0.01 -0.13 -0.04 2.10 1.74 2i85A2 MET 138 HB2 -0.01 -0.04 -0.13 -0.04 2.15 1.93 2i85A2 MET 138 HG2 -0.34 0.04 -0.29 -0.04 2.63 2.00 2i85A2 LYS 139 H -0.07 0.22 0.03 -0.55 8.42 8.05 2i85A2 LYS 139 HA -0.10 0.11 0.80 -0.75 4.32 4.38 2i85A2 LYS 139 HB3 -0.03 0.01 0.01 -0.04 1.79 1.73 2i85A2 LYS 139 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2i85A2 LYS 139 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 2i85A2 LYS 139 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2i85A2 LYS 139 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 2i85A2 LYS 139 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.32 2i85A2 LYS 139 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2i85A2 LYS 139 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.90 2i85A2 VAL 140 H -0.08 0.31 0.09 -0.55 8.24 8.02 2i85A2 VAL 140 HA -0.07 0.10 0.56 -0.75 4.13 3.97 2i85A2 VAL 140 HB -0.10 -0.11 -0.00 -0.04 2.12 1.87 2i85A2 VAL 140 HG13 -0.24 0.01 -0.17 -0.04 0.97 0.53 2i85A2 VAL 140 HG23 -0.17 0.00 0.01 -0.04 0.95 0.75 2i85A2 GLY 141 H -0.03 0.25 0.02 -0.55 8.43 8.13 2i85A2 GLY 141 HA2 -0.01 -0.12 0.52 -0.51 4.01 3.89 2i85A2 GLY 141 HA3 -0.01 0.15 0.49 -0.51 4.01 4.13 2i85A2 GLN 142 H -0.01 0.08 0.10 -0.55 8.47 8.11 2i85A2 GLN 142 HA -0.00 0.24 0.62 -0.75 4.36 4.46 2i85A2 GLN 142 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2i85A2 GLN 142 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 2i85A2 GLN 142 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 2i85A2 GLN 142 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 2i85A2 GLN 142 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 2i85A2 GLN 142 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.38