============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 45 0.900 -23.152 8.408 16.298 -99.200 -91.000 PHE 48 1.000 -15.729 5.785 8.059 -99.200 -91.000 PHE 72 1.000 -20.602 0.616 8.098 -99.200 -91.000 TYR 82 0.840 -13.847 -5.952 0.326 -99.200 -91.000 HIS 84 0.900 -11.761 -8.636 4.612 -99.200 -91.000 PHE 96 1.000 -23.872 -4.507 7.730 -99.200 -91.000 PHE 120 1.000 -26.295 -10.326 6.918 -99.200 -91.000 TRP 130 1.040 -15.688 -13.067 1.425 -99.200 -91.000 TRP6 130 1.020 -16.435 -11.403 -0.081 -99.200 -91.000 HIS 132 0.900 -14.051 -17.144 5.751 -99.200 -91.000 TRP 136 1.040 -20.868 -17.426 12.338 -99.200 -91.000 TRP6 136 1.020 -21.770 -15.239 12.557 -99.200 -91.000 TYR 145 0.840 -31.933 -12.677 9.316 -99.200 -91.000 TRP 149 1.040 -30.240 -13.462 4.410 -99.200 -91.000 TRP6 149 1.020 -27.986 -13.548 3.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6rA1 CYS 24 HA 0.01 -0.04 0.17 -0.75 4.58 3.97 2o6rA1 CYS 24 HB2 0.01 -0.04 0.05 -0.04 2.97 2.94 2o6rA1 CYS 24 HB3 0.01 -0.01 0.01 -0.04 2.97 2.94 2o6rA1 PRO 25 HA 0.01 -0.01 0.46 -0.51 4.44 4.40 2o6rA1 PRO 25 HB2 0.02 0.01 -0.09 -0.04 2.28 2.17 2o6rA1 PRO 25 HB3 0.02 -0.17 0.02 -0.04 2.02 1.84 2o6rA1 PRO 25 HG2 0.03 0.05 -0.18 -0.04 2.03 1.89 2o6rA1 PRO 25 HG3 0.02 -0.07 -0.53 -0.04 2.03 1.40 2o6rA1 PRO 25 HD2 0.01 0.04 0.01 -0.04 3.68 3.71 2o6rA1 PRO 25 HD3 0.01 0.25 0.02 -0.04 3.65 3.89 2o6rA1 SER 26 H 0.01 0.04 0.18 -0.55 8.46 8.14 2o6rA1 SER 26 HA 0.01 0.16 0.37 -0.75 4.49 4.28 2o6rA1 SER 26 HB2 0.01 0.01 0.17 -0.04 3.95 4.09 2o6rA1 SER 26 HB3 0.01 -0.09 0.14 -0.04 3.93 3.94 2o6rA1 ARG 27 H 0.01 -0.02 -0.17 -0.55 8.46 7.72 2o6rA1 ARG 27 HA 0.01 0.30 0.97 -0.75 4.34 4.86 2o6rA1 ARG 27 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 2o6rA1 ARG 27 HB3 0.01 0.04 0.20 -0.04 1.80 2.00 2o6rA1 ARG 27 HG2 0.01 0.09 0.02 -0.04 1.67 1.74 2o6rA1 ARG 27 HG3 0.01 0.05 -0.15 -0.04 1.67 1.54 2o6rA1 ARG 27 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 2o6rA1 ARG 27 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2o6rA1 CYS 28 H 0.01 0.51 -0.35 -0.55 8.50 8.12 2o6rA1 CYS 28 HA 0.01 0.30 1.15 -0.75 4.58 5.28 2o6rA1 CYS 28 HB2 0.01 0.07 -0.11 -0.04 2.97 2.91 2o6rA1 CYS 28 HB3 0.01 -0.06 -0.13 -0.04 2.97 2.75 2o6rA1 SER 29 H 0.01 0.62 0.33 -0.55 8.46 8.87 2o6rA1 SER 29 HA 0.00 0.16 0.87 -0.75 4.49 4.78 2o6rA1 SER 29 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2o6rA1 SER 29 HB3 0.00 0.04 0.00 -0.04 3.93 3.94 2o6rA1 CYS 30 H 0.00 0.23 0.10 -0.55 8.50 8.28 2o6rA1 CYS 30 HA 0.00 0.34 1.04 -0.75 4.58 5.21 2o6rA1 CYS 30 HB2 0.00 -0.00 0.16 -0.04 2.97 3.09 2o6rA1 CYS 30 HB3 0.00 0.07 -0.01 -0.04 2.97 2.99 2o6rA1 SER 31 H -0.00 0.58 0.20 -0.55 8.46 8.69 2o6rA1 SER 31 HA 0.00 0.13 0.89 -0.75 4.49 4.76 2o6rA1 SER 31 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 2o6rA1 SER 31 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 2o6rA1 GLY 32 H 0.00 0.19 0.08 -0.55 8.43 8.15 2o6rA1 GLY 32 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2o6rA1 GLY 32 HA3 -0.00 0.05 0.60 -0.51 4.01 4.14 2o6rA1 THR 33 H -0.00 0.14 0.17 -0.55 8.28 8.04 2o6rA1 THR 33 HA -0.00 0.20 0.60 -0.75 4.39 4.44 2o6rA1 THR 33 HB -0.01 0.08 0.22 -0.04 4.32 4.57 2o6rA1 THR 33 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2o6rA1 GLU 34 H -0.00 0.46 -0.43 -0.55 8.60 8.08 2o6rA1 GLU 34 HA -0.01 0.07 0.96 -0.75 4.29 4.55 2o6rA1 GLU 34 HB2 -0.01 0.03 0.18 -0.04 2.09 2.26 2o6rA1 GLU 34 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 2o6rA1 GLU 34 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.19 2o6rA1 GLU 34 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2o6rA1 ILE 35 H -0.01 0.78 0.33 -0.55 8.25 8.80 2o6rA1 ILE 35 HA -0.00 0.23 1.01 -0.75 4.18 4.67 2o6rA1 ILE 35 HB -0.01 0.01 0.29 -0.04 1.89 2.14 2o6rA1 ILE 35 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.42 2o6rA1 ILE 35 HG13 0.00 0.05 -0.18 -0.04 1.21 1.04 2o6rA1 ILE 35 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2o6rA1 ILE 35 HD13 -0.00 -0.09 -0.24 -0.04 0.88 0.50 2o6rA1 ARG 36 H 0.00 0.56 0.26 -0.55 8.46 8.72 2o6rA1 ARG 36 HA -0.00 0.11 1.13 -0.75 4.34 4.82 2o6rA1 ARG 36 HB2 0.00 0.08 0.21 -0.04 1.90 2.15 2o6rA1 ARG 36 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 2o6rA1 ARG 36 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.52 2o6rA1 ARG 36 HG3 -0.00 -0.01 -0.31 -0.04 1.67 1.30 2o6rA1 ARG 36 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2o6rA1 ARG 36 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2o6rA1 CYS 37 H 0.01 0.63 0.19 -0.55 8.50 8.78 2o6rA1 CYS 37 HA 0.01 0.30 0.85 -0.75 4.58 4.99 2o6rA1 CYS 37 HB2 0.02 -0.06 0.24 -0.04 2.97 3.13 2o6rA1 CYS 37 HB3 0.01 0.12 -0.00 -0.04 2.97 3.06 2o6rA1 ASN 38 H 0.00 0.12 -0.07 -0.55 8.53 8.04 2o6rA1 ASN 38 HA 0.00 0.27 0.75 -0.75 4.76 5.03 2o6rA1 ASN 38 HB2 0.00 0.02 0.01 -0.04 2.88 2.87 2o6rA1 ASN 38 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.76 2o6rA1 ASN 38 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 2o6rA1 ASN 38 HD22 0.00 0.07 -0.02 -0.04 7.74 7.75 2o6rA1 SER 39 H -0.00 0.68 0.24 -0.55 8.46 8.83 2o6rA1 SER 39 HA -0.00 0.33 0.51 -0.75 4.49 4.57 2o6rA1 SER 39 HB2 -0.00 0.11 0.07 -0.04 3.95 4.09 2o6rA1 SER 39 HB3 -0.00 -0.04 0.22 -0.04 3.93 4.07 2o6rA1 LYS 40 H 0.00 0.07 -0.09 -0.55 8.42 7.85 2o6rA1 LYS 40 HA 0.00 0.28 0.91 -0.75 4.32 4.75 2o6rA1 LYS 40 HB2 0.01 0.03 -0.18 -0.04 1.87 1.69 2o6rA1 LYS 40 HB3 0.01 -0.09 0.09 -0.04 1.79 1.76 2o6rA1 LYS 40 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 2o6rA1 LYS 40 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2o6rA1 LYS 40 HD2 0.00 0.25 -0.54 -0.04 1.69 1.36 2o6rA1 LYS 40 HD3 0.01 -0.18 -0.35 -0.04 1.68 1.11 2o6rA1 LYS 40 HE2 0.00 0.09 -0.04 -0.04 2.99 3.01 2o6rA1 LYS 40 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 2o6rA1 GLY 41 H 0.00 0.19 0.02 -0.55 8.43 8.09 2o6rA1 GLY 41 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 2o6rA1 GLY 41 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 2o6rA1 LEU 42 H 0.01 -0.02 -0.32 -0.55 8.37 7.48 2o6rA1 LEU 42 HA 0.01 0.10 0.41 -0.75 4.35 4.12 2o6rA1 LEU 42 HB2 0.01 -0.07 0.04 -0.04 1.64 1.59 2o6rA1 LEU 42 HB3 0.02 0.09 0.01 -0.04 1.64 1.71 2o6rA1 LEU 42 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 2o6rA1 LEU 42 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 2o6rA1 LEU 42 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2o6rA1 THR 43 H 0.01 0.12 0.20 -0.55 8.28 8.06 2o6rA1 THR 43 HA 0.00 0.27 0.77 -0.75 4.39 4.68 2o6rA1 THR 43 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 2o6rA1 THR 43 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.21 2o6rA1 SER 44 H 0.01 0.17 0.09 -0.55 8.46 8.18 2o6rA1 SER 44 HA -0.00 0.12 0.57 -0.75 4.49 4.42 2o6rA1 SER 44 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 2o6rA1 SER 44 HB3 -0.01 0.07 -0.15 -0.04 3.93 3.80 2o6rA1 VAL 45 H -0.01 0.11 0.13 -0.55 8.24 7.93 2o6rA1 VAL 45 HA 0.06 0.09 0.46 -0.75 4.13 3.98 2o6rA1 VAL 45 HB -0.03 -0.03 0.12 -0.04 2.12 2.13 2o6rA1 VAL 45 HG13 0.12 0.07 -0.07 -0.04 0.97 1.04 2o6rA1 VAL 45 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 2o6rA1 PRO 46 HA 0.02 -0.00 0.46 -0.51 4.44 4.41 2o6rA1 PRO 46 HB2 0.04 0.03 -0.01 -0.04 2.28 2.29 2o6rA1 PRO 46 HB3 0.02 -0.09 0.04 -0.04 2.02 1.96 2o6rA1 PRO 46 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 2o6rA1 PRO 46 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2o6rA1 PRO 46 HD2 0.08 0.10 0.18 -0.04 3.68 3.99 2o6rA1 PRO 46 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 2o6rA1 THR 47 H 0.01 0.07 0.18 -0.55 8.28 8.00 2o6rA1 THR 47 HA 0.02 0.25 0.58 -0.75 4.39 4.49 2o6rA1 THR 47 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2o6rA1 THR 47 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 2o6rA1 GLY 48 H 0.02 -0.03 -0.09 -0.55 8.43 7.78 2o6rA1 GLY 48 HA2 0.02 0.26 0.69 -0.51 4.01 4.46 2o6rA1 GLY 48 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2o6rA1 ILE 49 H 0.04 0.20 -0.49 -0.55 8.25 7.44 2o6rA1 ILE 49 HA 0.03 0.09 0.37 -0.75 4.18 3.91 2o6rA1 ILE 49 HB 0.07 0.01 0.01 -0.04 1.89 1.94 2o6rA1 ILE 49 HG12 0.05 -0.05 -0.09 -0.04 1.49 1.35 2o6rA1 ILE 49 HG13 0.05 -0.01 -0.16 -0.04 1.21 1.05 2o6rA1 ILE 49 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 2o6rA1 ILE 49 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 2o6rA1 PRO 50 HA 0.02 0.06 0.46 -0.51 4.44 4.47 2o6rA1 PRO 50 HB2 0.01 -0.15 0.02 -0.04 2.28 2.12 2o6rA1 PRO 50 HB3 0.01 0.14 0.12 -0.04 2.02 2.24 2o6rA1 PRO 50 HG2 0.01 -0.09 0.05 -0.04 2.03 1.95 2o6rA1 PRO 50 HG3 0.01 0.11 0.04 -0.04 2.03 2.14 2o6rA1 PRO 50 HD2 0.02 0.00 0.18 -0.04 3.68 3.85 2o6rA1 PRO 50 HD3 0.02 0.30 0.24 -0.04 3.65 4.16 2o6rA1 SER 51 H 0.02 0.15 0.16 -0.55 8.46 8.25 2o6rA1 SER 51 HA 0.03 0.15 0.40 -0.75 4.49 4.32 2o6rA1 SER 51 HB2 0.02 0.16 0.22 -0.04 3.95 4.31 2o6rA1 SER 51 HB3 0.02 -0.00 0.11 -0.04 3.93 4.02 2o6rA1 SER 52 H 0.01 0.01 -0.43 -0.55 8.46 7.50 2o6rA1 SER 52 HA 0.01 0.17 0.64 -0.75 4.49 4.55 2o6rA1 SER 52 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 2o6rA1 SER 52 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 2o6rA1 ALA 53 H 0.01 0.29 -0.40 -0.55 8.40 7.75 2o6rA1 ALA 53 HA -0.00 0.06 0.39 -0.75 4.34 4.03 2o6rA1 ALA 53 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2o6rA1 THR 54 H -0.01 0.67 0.42 -0.55 8.28 8.81 2o6rA1 THR 54 HA -0.02 0.35 0.66 -0.75 4.39 4.62 2o6rA1 THR 54 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 2o6rA1 THR 54 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 2o6rA1 ARG 55 H -0.03 0.32 0.34 -0.55 8.46 8.54 2o6rA1 ARG 55 HA -0.06 0.17 0.91 -0.75 4.34 4.60 2o6rA1 ARG 55 HB2 -0.03 -0.09 0.15 -0.04 1.90 1.89 2o6rA1 ARG 55 HB3 -0.04 0.02 0.04 -0.04 1.80 1.78 2o6rA1 ARG 55 HG2 -0.05 0.07 0.09 -0.04 1.67 1.74 2o6rA1 ARG 55 HG3 -0.03 -0.04 -0.36 -0.04 1.67 1.20 2o6rA1 ARG 55 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2o6rA1 ARG 55 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2o6rA1 LEU 56 H -0.09 0.66 0.33 -0.55 8.37 8.72 2o6rA1 LEU 56 HA -0.04 0.34 1.02 -0.75 4.35 4.92 2o6rA1 LEU 56 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.53 2o6rA1 LEU 56 HB3 -0.15 -0.01 0.16 -0.04 1.64 1.60 2o6rA1 LEU 56 HG -0.06 -0.06 -0.30 -0.04 1.64 1.18 2o6rA1 LEU 56 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2o6rA1 LEU 56 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 2o6rA1 GLU 57 H -0.02 0.60 0.34 -0.55 8.60 8.97 2o6rA1 GLU 57 HA -0.02 0.16 1.07 -0.75 4.29 4.74 2o6rA1 GLU 57 HB2 -0.01 -0.03 0.22 -0.04 2.09 2.24 2o6rA1 GLU 57 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 2o6rA1 GLU 57 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 2o6rA1 GLU 57 HG3 -0.03 -0.02 -0.33 -0.04 2.34 1.92 2o6rA1 LEU 58 H 0.00 0.71 0.19 -0.55 8.37 8.73 2o6rA1 LEU 58 HA 0.02 0.27 0.75 -0.75 4.35 4.64 2o6rA1 LEU 58 HB2 0.06 0.02 0.16 -0.04 1.64 1.83 2o6rA1 LEU 58 HB3 0.05 -0.02 0.15 -0.04 1.64 1.78 2o6rA1 LEU 58 HG 0.04 -0.07 -0.34 -0.04 1.64 1.23 2o6rA1 LEU 58 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 2o6rA1 LEU 58 HD23 0.05 0.03 -0.01 -0.04 0.89 0.92 2o6rA1 GLU 59 H 0.00 0.00 -0.24 -0.55 8.60 7.82 2o6rA1 GLU 59 HA -0.02 0.33 0.42 -0.75 4.29 4.27 2o6rA1 GLU 59 HB2 -0.01 -0.06 0.01 -0.04 2.09 2.00 2o6rA1 GLU 59 HB3 -0.04 0.09 0.02 -0.04 1.99 2.02 2o6rA1 GLU 59 HG2 -0.02 -0.08 -0.13 -0.04 2.34 2.08 2o6rA1 GLU 59 HG3 0.00 -0.13 -0.04 -0.04 2.34 2.14 2o6rA1 SER 60 H -0.04 0.61 0.36 -0.55 8.46 8.84 2o6rA1 SER 60 HA -0.03 0.38 0.61 -0.75 4.49 4.70 2o6rA1 SER 60 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 2o6rA1 SER 60 HB3 -0.01 0.01 0.26 -0.04 3.93 4.14 2o6rA1 ASN 61 H -0.01 0.27 0.07 -0.55 8.53 8.32 2o6rA1 ASN 61 HA -0.00 -0.00 0.91 -0.75 4.76 4.92 2o6rA1 ASN 61 HB2 0.01 0.08 0.04 -0.04 2.88 2.97 2o6rA1 ASN 61 HB3 0.01 -0.03 0.23 -0.04 2.79 2.96 2o6rA1 ASN 61 HD21 0.01 0.42 -0.01 -0.04 7.03 7.41 2o6rA1 ASN 61 HD22 0.01 0.27 -0.32 -0.04 7.74 7.66 2o6rA1 LYS 62 H 0.00 0.64 0.13 -0.55 8.42 8.64 2o6rA1 LYS 62 HA -0.00 0.19 0.89 -0.75 4.32 4.65 2o6rA1 LYS 62 HB2 0.00 0.12 -0.11 -0.04 1.87 1.84 2o6rA1 LYS 62 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.84 2o6rA1 LYS 62 HG2 -0.00 -0.17 -0.42 -0.04 1.46 0.83 2o6rA1 LYS 62 HG3 -0.00 0.03 -0.12 -0.04 1.46 1.33 2o6rA1 LYS 62 HD2 -0.00 0.11 -0.07 -0.04 1.69 1.68 2o6rA1 LYS 62 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.51 2o6rA1 LYS 62 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2o6rA1 LYS 62 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2o6rA1 LEU 63 H 0.01 0.07 -0.08 -0.55 8.37 7.82 2o6rA1 LEU 63 HA 0.01 0.16 0.46 -0.75 4.35 4.22 2o6rA1 LEU 63 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 2o6rA1 LEU 63 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 2o6rA1 LEU 63 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 2o6rA1 LEU 63 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 2o6rA1 LEU 63 HD23 0.02 0.01 -0.48 -0.04 0.89 0.40 2o6rA1 GLN 64 H 0.00 0.11 0.25 -0.55 8.47 8.29 2o6rA1 GLN 64 HA 0.00 0.30 0.46 -0.75 4.36 4.37 2o6rA1 GLN 64 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 2o6rA1 GLN 64 HB3 -0.00 -0.05 0.15 -0.04 2.02 2.08 2o6rA1 GLN 64 HG2 -0.00 0.18 0.09 -0.04 2.40 2.63 2o6rA1 GLN 64 HG3 -0.00 0.01 -0.59 -0.04 2.39 1.77 2o6rA1 GLN 64 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 2o6rA1 GLN 64 HE22 -0.00 0.09 -0.08 -0.04 7.69 7.66 2o6rA1 SER 65 H -0.00 0.17 0.25 -0.55 8.46 8.33 2o6rA1 SER 65 HA -0.01 0.12 0.64 -0.75 4.49 4.48 2o6rA1 SER 65 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 2o6rA1 SER 65 HB3 -0.01 0.12 -0.10 -0.04 3.93 3.89 2o6rA1 LEU 66 H -0.04 0.26 0.18 -0.55 8.37 8.22 2o6rA1 LEU 66 HA -0.08 0.21 0.97 -0.75 4.35 4.69 2o6rA1 LEU 66 HB2 -0.10 -0.05 0.11 -0.04 1.64 1.56 2o6rA1 LEU 66 HB3 -0.21 0.08 0.07 -0.04 1.64 1.53 2o6rA1 LEU 66 HG 0.01 -0.07 -0.33 -0.04 1.64 1.21 2o6rA1 LEU 66 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 2o6rA1 LEU 66 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 2o6rA1 PRO 67 HA -0.04 0.05 0.55 -0.51 4.44 4.49 2o6rA1 PRO 67 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 2o6rA1 PRO 67 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 2o6rA1 PRO 67 HG2 -0.07 0.09 0.08 -0.04 2.03 2.09 2o6rA1 PRO 67 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 2o6rA1 PRO 67 HD2 -0.19 0.09 0.23 -0.04 3.68 3.77 2o6rA1 PRO 67 HD3 -0.09 0.15 0.22 -0.04 3.65 3.89 2o6rA1 HIS 68 H 0.05 0.12 0.19 -0.55 8.41 8.23 2o6rA1 HIS 68 HA -0.11 0.03 0.45 -0.75 4.63 4.25 2o6rA1 HIS 68 HB2 -0.07 -0.00 0.17 -0.04 3.26 3.32 2o6rA1 HIS 68 HB3 -0.06 0.02 0.14 -0.04 3.20 3.25 2o6rA1 HIS 68 HD2 -0.05 0.00 -0.28 -0.04 6.97 6.61 2o6rA1 HIS 68 HE1 -0.05 -0.02 -0.00 -0.04 7.75 7.63 2o6rA1 GLY 69 H -0.48 0.15 0.14 -0.55 8.43 7.69 2o6rA1 GLY 69 HA2 -0.17 0.03 0.32 -0.51 4.01 3.68 2o6rA1 GLY 69 HA3 -0.04 0.13 0.42 -0.51 4.01 4.00 2o6rA1 VAL 70 H -0.25 0.38 -0.39 -0.55 8.24 7.43 2o6rA1 VAL 70 HA -0.14 0.09 0.21 -0.75 4.13 3.53 2o6rA1 VAL 70 HB -0.30 0.08 0.06 -0.04 2.12 1.93 2o6rA1 VAL 70 HG13 -1.24 -0.01 -0.04 -0.04 0.97 -0.37 2o6rA1 VAL 70 HG23 -0.23 -0.01 0.01 -0.04 0.95 0.68 2o6rA1 PHE 71 H -0.16 0.07 -0.29 -0.55 8.34 7.42 2o6rA1 PHE 71 HA 0.02 0.23 0.81 -0.75 4.62 4.93 2o6rA1 PHE 71 HB2 0.05 0.10 0.00 -0.04 3.15 3.26 2o6rA1 PHE 71 HB3 0.05 0.03 0.09 -0.04 3.06 3.19 2o6rA1 PHE 71 HD2 0.07 0.11 -0.08 -0.04 7.28 7.34 2o6rA1 PHE 71 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 2o6rA1 PHE 71 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 2o6rA1 ASP 72 H 0.03 0.50 -0.23 -0.55 8.40 8.15 2o6rA1 ASP 72 HA 0.07 -0.02 0.19 -0.75 4.63 4.12 2o6rA1 ASP 72 HB2 0.02 0.15 0.11 -0.04 2.71 2.95 2o6rA1 ASP 72 HB3 0.03 -0.00 0.02 -0.04 2.70 2.70 2o6rA1 LYS 73 H 0.06 0.14 -0.35 -0.55 8.42 7.72 2o6rA1 LYS 73 HA 0.04 0.16 0.72 -0.75 4.32 4.48 2o6rA1 LYS 73 HB2 0.04 0.06 0.02 -0.04 1.87 1.94 2o6rA1 LYS 73 HB3 0.03 -0.02 0.09 -0.04 1.79 1.86 2o6rA1 LYS 73 HG2 0.02 0.01 0.00 -0.04 1.46 1.46 2o6rA1 LYS 73 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 2o6rA1 LYS 73 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2o6rA1 LYS 73 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2o6rA1 LYS 73 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2o6rA1 LYS 73 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2o6rA1 LEU 74 H 0.10 0.48 -0.29 -0.55 8.37 8.11 2o6rA1 LEU 74 HA 0.04 0.14 0.55 -0.75 4.35 4.33 2o6rA1 LEU 74 HB2 0.08 0.07 0.17 -0.04 1.64 1.91 2o6rA1 LEU 74 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 2o6rA1 LEU 74 HG 0.14 -0.07 -0.02 -0.04 1.64 1.65 2o6rA1 LEU 74 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.00 2o6rA1 LEU 74 HD23 0.06 0.02 -0.26 -0.04 0.89 0.67 2o6rA1 THR 75 H 0.03 0.45 -0.30 -0.55 8.28 7.91 2o6rA1 THR 75 HA 0.03 0.12 0.30 -0.75 4.39 4.09 2o6rA1 THR 75 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 2o6rA1 THR 75 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.20 2o6rA1 GLN 76 H 0.01 0.19 -0.32 -0.55 8.47 7.81 2o6rA1 GLN 76 HA 0.00 0.12 0.65 -0.75 4.36 4.38 2o6rA1 GLN 76 HB2 -0.00 0.26 -0.16 -0.04 2.15 2.21 2o6rA1 GLN 76 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.97 2o6rA1 GLN 76 HG2 0.01 0.07 0.02 -0.04 2.40 2.46 2o6rA1 GLN 76 HG3 0.00 -0.05 -0.00 -0.04 2.39 2.30 2o6rA1 GLN 76 HE21 0.01 0.01 -0.14 -0.04 6.97 6.80 2o6rA1 GLN 76 HE22 0.01 -0.05 -0.19 -0.04 7.69 7.42 2o6rA1 LEU 77 H -0.01 0.26 -0.36 -0.55 8.37 7.72 2o6rA1 LEU 77 HA -0.04 -0.04 0.29 -0.75 4.35 3.80 2o6rA1 LEU 77 HB2 -0.03 0.35 0.07 -0.04 1.64 1.99 2o6rA1 LEU 77 HB3 -0.07 -0.09 -0.14 -0.04 1.64 1.30 2o6rA1 LEU 77 HG -0.12 0.03 -0.19 -0.04 1.64 1.33 2o6rA1 LEU 77 HD13 -0.05 -0.02 -0.46 -0.04 0.93 0.36 2o6rA1 LEU 77 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.64 2o6rA1 THR 78 H -0.05 0.85 0.45 -0.55 8.28 8.98 2o6rA1 THR 78 HA -0.05 0.33 0.74 -0.75 4.39 4.66 2o6rA1 THR 78 HB -0.04 0.06 0.22 -0.04 4.32 4.52 2o6rA1 THR 78 HG23 -0.04 -0.02 0.08 -0.04 1.22 1.19 2o6rA1 LYS 79 H -0.09 0.26 0.25 -0.55 8.42 8.28 2o6rA1 LYS 79 HA -0.17 0.27 1.01 -0.75 4.32 4.67 2o6rA1 LYS 79 HB2 -0.13 0.05 -0.01 -0.04 1.87 1.74 2o6rA1 LYS 79 HB3 -0.10 -0.04 0.18 -0.04 1.79 1.79 2o6rA1 LYS 79 HG2 -0.15 -0.03 -0.32 -0.04 1.46 0.92 2o6rA1 LYS 79 HG3 -0.29 0.02 -0.06 -0.04 1.46 1.09 2o6rA1 LYS 79 HD2 -0.13 0.03 -0.04 -0.04 1.69 1.50 2o6rA1 LYS 79 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.51 2o6rA1 LYS 79 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2o6rA1 LYS 79 HE3 -0.06 -0.03 -0.13 -0.04 2.99 2.74 2o6rA1 LEU 80 H -0.22 0.70 0.36 -0.55 8.37 8.66 2o6rA1 LEU 80 HA -0.17 0.27 1.02 -0.75 4.35 4.70 2o6rA1 LEU 80 HB2 -0.24 0.04 -0.04 -0.04 1.64 1.35 2o6rA1 LEU 80 HB3 -0.23 -0.02 0.15 -0.04 1.64 1.50 2o6rA1 LEU 80 HG -0.18 -0.04 -0.27 -0.04 1.64 1.11 2o6rA1 LEU 80 HD13 -0.51 0.03 -0.00 -0.04 0.93 0.40 2o6rA1 LEU 80 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.42 2o6rA1 SER 81 H -0.09 0.60 0.34 -0.55 8.46 8.76 2o6rA1 SER 81 HA 0.02 0.18 1.19 -0.75 4.49 5.13 2o6rA1 SER 81 HB2 -0.01 0.04 -0.06 -0.04 3.95 3.87 2o6rA1 SER 81 HB3 0.01 -0.04 0.21 -0.04 3.93 4.06 2o6rA1 LEU 82 H 0.05 0.65 0.23 -0.55 8.37 8.75 2o6rA1 LEU 82 HA 0.03 0.16 0.66 -0.75 4.35 4.44 2o6rA1 LEU 82 HB2 0.09 0.05 0.02 -0.04 1.64 1.75 2o6rA1 LEU 82 HB3 0.08 -0.01 0.07 -0.04 1.64 1.74 2o6rA1 LEU 82 HG 0.07 -0.03 -0.35 -0.04 1.64 1.29 2o6rA1 LEU 82 HD13 0.29 -0.01 -0.11 -0.04 0.93 1.07 2o6rA1 LEU 82 HD23 0.11 0.05 -0.16 -0.04 0.89 0.85 2o6rA1 SER 83 H -0.05 -0.06 -0.10 -0.55 8.46 7.71 2o6rA1 SER 83 HA -0.23 0.33 0.23 -0.75 4.49 4.06 2o6rA1 SER 83 HB2 -0.89 0.08 -0.01 -0.04 3.95 3.10 2o6rA1 SER 83 HB3 -0.80 -0.17 0.01 -0.04 3.93 2.92 2o6rA1 GLN 84 H -0.20 0.49 0.33 -0.55 8.47 8.55 2o6rA1 GLN 84 HA -0.08 0.40 0.66 -0.75 4.36 4.59 2o6rA1 GLN 84 HB2 -0.11 -0.06 0.03 -0.04 2.15 1.97 2o6rA1 GLN 84 HB3 -0.08 -0.12 0.24 -0.04 2.02 2.03 2o6rA1 GLN 84 HG2 -0.03 -0.02 0.17 -0.04 2.40 2.47 2o6rA1 GLN 84 HG3 -0.04 0.10 0.11 -0.04 2.39 2.51 2o6rA1 GLN 84 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 2o6rA1 GLN 84 HE22 -0.03 0.04 0.05 -0.04 7.69 7.70 2o6rA1 ASN 85 H -0.04 0.38 0.29 -0.55 8.53 8.62 2o6rA1 ASN 85 HA -0.01 0.21 0.61 -0.75 4.76 4.82 2o6rA1 ASN 85 HB2 0.00 0.07 -0.04 -0.04 2.88 2.88 2o6rA1 ASN 85 HB3 0.01 -0.00 0.15 -0.04 2.79 2.90 2o6rA1 ASN 85 HD21 0.01 0.39 -0.00 -0.04 7.03 7.39 2o6rA1 ASN 85 HD22 -0.00 0.46 -0.26 -0.04 7.74 7.90 2o6rA1 GLN 86 H 0.00 0.74 0.13 -0.55 8.47 8.80 2o6rA1 GLN 86 HA -0.01 0.15 0.85 -0.75 4.36 4.60 2o6rA1 GLN 86 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 2o6rA1 GLN 86 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2o6rA1 GLN 86 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 2o6rA1 GLN 86 HG3 -0.01 0.17 -0.43 -0.04 2.39 2.08 2o6rA1 GLN 86 HE21 -0.01 0.11 0.07 -0.04 6.97 7.10 2o6rA1 GLN 86 HE22 -0.01 -0.07 -0.30 -0.04 7.69 7.26 2o6rA1 ILE 87 H 0.01 0.09 -0.09 -0.55 8.25 7.71 2o6rA1 ILE 87 HA 0.01 0.20 0.46 -0.75 4.18 4.10 2o6rA1 ILE 87 HB 0.04 -0.04 -0.04 -0.04 1.89 1.81 2o6rA1 ILE 87 HG12 0.03 -0.06 -0.43 -0.04 1.49 0.99 2o6rA1 ILE 87 HG13 0.03 -0.02 -0.14 -0.04 1.21 1.03 2o6rA1 ILE 87 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.70 2o6rA1 ILE 87 HD13 0.08 0.01 -0.13 -0.04 0.88 0.80 2o6rA1 GLN 88 H 0.00 0.33 0.27 -0.55 8.47 8.52 2o6rA1 GLN 88 HA -0.00 0.32 0.57 -0.75 4.36 4.49 2o6rA1 GLN 88 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.19 2o6rA1 GLN 88 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2o6rA1 GLN 88 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.31 2o6rA1 GLN 88 HG3 -0.01 0.15 0.05 -0.04 2.39 2.55 2o6rA1 GLN 88 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 2o6rA1 GLN 88 HE22 -0.01 0.07 0.07 -0.04 7.69 7.78 2o6rA1 SER 89 H -0.00 0.21 0.20 -0.55 8.46 8.32 2o6rA1 SER 89 HA -0.00 0.16 0.66 -0.75 4.49 4.56 2o6rA1 SER 89 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 2o6rA1 SER 89 HB3 -0.01 0.05 -0.21 -0.04 3.93 3.71 2o6rA1 LEU 90 H -0.03 0.22 0.15 -0.55 8.37 8.16 2o6rA1 LEU 90 HA -0.06 0.21 0.95 -0.75 4.35 4.70 2o6rA1 LEU 90 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.57 2o6rA1 LEU 90 HB3 -0.20 0.08 0.00 -0.04 1.64 1.48 2o6rA1 LEU 90 HG 0.05 -0.01 -0.14 -0.04 1.64 1.50 2o6rA1 LEU 90 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 2o6rA1 LEU 90 HD23 0.07 0.04 -0.10 -0.04 0.89 0.85 2o6rA1 PRO 91 HA -0.04 0.06 0.45 -0.51 4.44 4.40 2o6rA1 PRO 91 HB2 -0.25 -0.04 -0.06 -0.04 2.28 1.89 2o6rA1 PRO 91 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 2o6rA1 PRO 91 HG2 -0.18 0.09 -0.19 -0.04 2.03 1.71 2o6rA1 PRO 91 HG3 -0.08 0.27 0.01 -0.04 2.03 2.19 2o6rA1 PRO 91 HD2 -0.21 0.05 0.17 -0.04 3.68 3.65 2o6rA1 PRO 91 HD3 -0.10 0.16 0.24 -0.04 3.65 3.91 2o6rA1 ASP 92 H 0.02 0.11 0.18 -0.55 8.40 8.17 2o6rA1 ASP 92 HA -0.09 0.04 0.44 -0.75 4.63 4.27 2o6rA1 ASP 92 HB2 0.09 -0.00 0.13 -0.04 2.71 2.88 2o6rA1 ASP 92 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.69 2o6rA1 GLY 93 H -0.12 0.17 0.17 -0.55 8.43 8.10 2o6rA1 GLY 93 HA2 -0.08 0.05 0.34 -0.51 4.01 3.82 2o6rA1 GLY 93 HA3 -0.08 0.10 0.36 -0.51 4.01 3.89 2o6rA1 VAL 94 H -0.32 0.34 -0.28 -0.55 8.24 7.44 2o6rA1 VAL 94 HA -0.27 -0.02 0.30 -0.75 4.13 3.39 2o6rA1 VAL 94 HB -0.36 0.12 0.03 -0.04 2.12 1.86 2o6rA1 VAL 94 HG13 -1.22 -0.00 -0.08 -0.04 0.97 -0.37 2o6rA1 VAL 94 HG23 -0.21 -0.02 0.02 -0.04 0.95 0.69 2o6rA1 PHE 95 H -0.15 0.08 -0.35 -0.55 8.34 7.37 2o6rA1 PHE 95 HA 0.11 0.24 0.87 -0.75 4.62 5.08 2o6rA1 PHE 95 HB2 0.11 0.18 -0.01 -0.04 3.15 3.39 2o6rA1 PHE 95 HB3 0.11 0.04 0.06 -0.04 3.06 3.23 2o6rA1 PHE 95 HD2 0.15 0.12 -0.15 -0.04 7.28 7.36 2o6rA1 PHE 95 HE2 0.20 -0.00 -0.13 -0.04 7.38 7.41 2o6rA1 PHE 95 HZ 0.17 0.00 -0.13 -0.04 7.32 7.32 2o6rA1 ASP 96 H 0.04 0.35 -0.26 -0.55 8.40 7.99 2o6rA1 ASP 96 HA 0.10 0.04 0.22 -0.75 4.63 4.24 2o6rA1 ASP 96 HB2 0.02 0.12 0.09 -0.04 2.71 2.89 2o6rA1 ASP 96 HB3 0.04 0.03 -0.00 -0.04 2.70 2.73 2o6rA1 LYS 97 H 0.08 0.09 -0.30 -0.55 8.42 7.73 2o6rA1 LYS 97 HA 0.05 0.16 0.67 -0.75 4.32 4.44 2o6rA1 LYS 97 HB2 0.07 0.00 -0.08 -0.04 1.87 1.83 2o6rA1 LYS 97 HB3 0.05 0.11 0.12 -0.04 1.79 2.03 2o6rA1 LYS 97 HG2 0.03 -0.10 -0.03 -0.04 1.46 1.33 2o6rA1 LYS 97 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 2o6rA1 LYS 97 HD2 0.03 0.05 0.02 -0.04 1.69 1.75 2o6rA1 LYS 97 HD3 0.03 0.00 -0.19 -0.04 1.68 1.48 2o6rA1 LYS 97 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 2o6rA1 LYS 97 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2o6rA1 LEU 98 H 0.12 0.26 -0.48 -0.55 8.37 7.72 2o6rA1 LEU 98 HA 0.04 0.21 0.52 -0.75 4.35 4.37 2o6rA1 LEU 98 HB2 0.10 0.07 0.12 -0.04 1.64 1.88 2o6rA1 LEU 98 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 2o6rA1 LEU 98 HG 0.18 -0.15 -0.13 -0.04 1.64 1.50 2o6rA1 LEU 98 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 2o6rA1 LEU 98 HD23 0.08 0.04 -0.25 -0.04 0.89 0.71 2o6rA1 THR 99 H 0.04 0.37 -0.41 -0.55 8.28 7.73 2o6rA1 THR 99 HA 0.04 0.10 0.25 -0.75 4.39 4.03 2o6rA1 THR 99 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2o6rA1 THR 99 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 2o6rA1 LYS 100 H 0.01 0.17 -0.46 -0.55 8.42 7.58 2o6rA1 LYS 100 HA 0.00 0.14 0.78 -0.75 4.32 4.49 2o6rA1 LYS 100 HB2 -0.00 0.15 -0.12 -0.04 1.87 1.85 2o6rA1 LYS 100 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.72 2o6rA1 LYS 100 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.33 2o6rA1 LYS 100 HG3 0.01 -0.06 -0.14 -0.04 1.46 1.23 2o6rA1 LYS 100 HD2 0.00 0.09 0.02 -0.04 1.69 1.76 2o6rA1 LYS 100 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2o6rA1 LYS 100 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2o6rA1 LYS 100 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2o6rA1 LEU 101 H -0.01 0.38 -0.20 -0.55 8.37 8.00 2o6rA1 LEU 101 HA -0.06 -0.04 0.29 -0.75 4.35 3.78 2o6rA1 LEU 101 HB2 -0.03 0.40 0.14 -0.04 1.64 2.10 2o6rA1 LEU 101 HB3 -0.06 -0.11 -0.07 -0.04 1.64 1.36 2o6rA1 LEU 101 HG -0.15 -0.04 -0.25 -0.04 1.64 1.16 2o6rA1 LEU 101 HD13 -0.11 -0.03 -0.41 -0.04 0.93 0.34 2o6rA1 LEU 101 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.61 2o6rA1 THR 102 H -0.08 0.71 0.47 -0.55 8.28 8.83 2o6rA1 THR 102 HA -0.04 0.24 0.84 -0.75 4.39 4.69 2o6rA1 THR 102 HB -0.05 0.08 0.26 -0.04 4.32 4.57 2o6rA1 THR 102 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.09 2o6rA1 ILE 103 H -0.13 0.43 0.39 -0.55 8.25 8.39 2o6rA1 ILE 103 HA -0.16 0.19 1.11 -0.75 4.18 4.56 2o6rA1 ILE 103 HB -0.26 -0.04 0.25 -0.04 1.89 1.80 2o6rA1 ILE 103 HG12 -0.10 0.04 -0.01 -0.04 1.49 1.38 2o6rA1 ILE 103 HG13 -0.10 -0.03 -0.40 -0.04 1.21 0.64 2o6rA1 ILE 103 HG23 -0.81 -0.02 -0.14 -0.04 0.93 -0.08 2o6rA1 ILE 103 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.71 2o6rA1 LEU 104 H -0.17 0.84 0.31 -0.55 8.37 8.80 2o6rA1 LEU 104 HA -0.24 0.27 1.07 -0.75 4.35 4.70 2o6rA1 LEU 104 HB2 -0.26 0.04 -0.09 -0.04 1.64 1.29 2o6rA1 LEU 104 HB3 -0.21 0.02 0.18 -0.04 1.64 1.59 2o6rA1 LEU 104 HG -0.17 -0.08 -0.23 -0.04 1.64 1.11 2o6rA1 LEU 104 HD13 -0.37 0.03 -0.04 -0.04 0.93 0.51 2o6rA1 LEU 104 HD23 -0.64 -0.00 -0.10 -0.04 0.89 0.12 2o6rA1 TYR 105 H -0.08 0.68 0.35 -0.55 8.29 8.69 2o6rA1 TYR 105 HA -0.05 0.03 1.05 -0.75 4.56 4.83 2o6rA1 TYR 105 HB2 -0.03 -0.04 0.29 -0.04 3.06 3.25 2o6rA1 TYR 105 HB3 0.12 -0.05 0.07 -0.04 2.98 3.08 2o6rA1 TYR 105 HD2 -0.12 -0.01 -0.11 -0.04 7.15 6.87 2o6rA1 TYR 105 HE2 -0.18 0.03 -0.11 -0.04 6.85 6.55 2o6rA1 LEU 106 H 0.18 0.67 0.31 -0.55 8.37 8.98 2o6rA1 LEU 106 HA 0.10 0.10 0.74 -0.75 4.35 4.53 2o6rA1 LEU 106 HB2 0.18 0.12 0.03 -0.04 1.64 1.93 2o6rA1 LEU 106 HB3 0.17 -0.04 0.08 -0.04 1.64 1.81 2o6rA1 LEU 106 HG 0.11 -0.06 -0.48 -0.04 1.64 1.16 2o6rA1 LEU 106 HD13 0.38 -0.00 -0.14 -0.04 0.93 1.12 2o6rA1 LEU 106 HD23 0.26 0.01 -0.14 -0.04 0.89 0.99 2o6rA1 HIS 107 H 0.31 -0.08 -0.03 -0.55 8.41 8.05 2o6rA1 HIS 107 HA -0.04 0.28 0.38 -0.75 4.63 4.50 2o6rA1 HIS 107 HB2 -0.15 0.15 -0.01 -0.04 3.26 3.20 2o6rA1 HIS 107 HB3 -0.19 -0.23 -0.14 -0.04 3.20 2.59 2o6rA1 HIS 107 HD2 -0.21 0.06 -0.12 -0.04 6.97 6.65 2o6rA1 HIS 107 HE1 -0.67 -0.00 -0.01 -0.04 7.75 7.03 2o6rA1 GLU 108 H 0.03 0.62 0.29 -0.55 8.60 8.99 2o6rA1 GLU 108 HA -0.02 0.26 0.58 -0.75 4.29 4.36 2o6rA1 GLU 108 HB2 -0.21 -0.14 0.22 -0.04 2.09 1.92 2o6rA1 GLU 108 HB3 -0.07 0.03 0.30 -0.04 1.99 2.22 2o6rA1 GLU 108 HG2 0.03 0.05 -0.01 -0.04 2.34 2.36 2o6rA1 GLU 108 HG3 -0.05 -0.08 -0.17 -0.04 2.34 1.99 2o6rA1 ASN 109 H -0.01 0.27 0.15 -0.55 8.53 8.39 2o6rA1 ASN 109 HA -0.02 0.39 0.75 -0.75 4.76 5.13 2o6rA1 ASN 109 HB2 0.02 0.15 -0.06 -0.04 2.88 2.95 2o6rA1 ASN 109 HB3 0.02 -0.12 0.19 -0.04 2.79 2.83 2o6rA1 ASN 109 HD21 -0.01 0.39 -0.24 -0.04 7.03 7.12 2o6rA1 ASN 109 HD22 -0.00 0.14 -0.55 -0.04 7.74 7.29 2o6rA1 LYS 110 H 0.00 0.45 0.12 -0.55 8.42 8.44 2o6rA1 LYS 110 HA -0.02 0.15 0.80 -0.75 4.32 4.50 2o6rA1 LYS 110 HB2 -0.01 0.05 -0.28 -0.04 1.87 1.59 2o6rA1 LYS 110 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 2o6rA1 LYS 110 HG2 -0.01 -0.04 -0.31 -0.04 1.46 1.06 2o6rA1 LYS 110 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.32 2o6rA1 LYS 110 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 2o6rA1 LYS 110 HD3 -0.02 0.26 -0.12 -0.04 1.68 1.76 2o6rA1 LYS 110 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2o6rA1 LYS 110 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.89 2o6rA1 LEU 111 H 0.01 0.05 -0.02 -0.55 8.37 7.86 2o6rA1 LEU 111 HA 0.01 0.14 0.36 -0.75 4.35 4.10 2o6rA1 LEU 111 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 2o6rA1 LEU 111 HB3 0.04 0.01 -0.09 -0.04 1.64 1.57 2o6rA1 LEU 111 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 2o6rA1 LEU 111 HD13 0.14 0.01 -0.08 -0.04 0.93 0.95 2o6rA1 LEU 111 HD23 0.05 -0.00 -0.42 -0.04 0.89 0.47 2o6rA1 GLN 112 H -0.01 0.57 0.41 -0.55 8.47 8.90 2o6rA1 GLN 112 HA -0.05 0.34 0.82 -0.75 4.36 4.71 2o6rA1 GLN 112 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.22 2o6rA1 GLN 112 HB3 -0.02 -0.06 0.21 -0.04 2.02 2.10 2o6rA1 GLN 112 HG2 -0.03 0.04 0.01 -0.04 2.40 2.38 2o6rA1 GLN 112 HG3 -0.02 0.19 0.15 -0.04 2.39 2.67 2o6rA1 GLN 112 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.89 2o6rA1 GLN 112 HE22 -0.02 0.06 0.04 -0.04 7.69 7.73 2o6rA1 SER 113 H 0.00 0.22 0.11 -0.55 8.46 8.25 2o6rA1 SER 113 HA 0.02 0.09 0.37 -0.75 4.49 4.22 2o6rA1 SER 113 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2o6rA1 SER 113 HB3 -0.00 0.22 -0.16 -0.04 3.93 3.95 2o6rA1 LEU 114 H 0.01 0.22 0.16 -0.55 8.37 8.21 2o6rA1 LEU 114 HA -0.03 0.21 0.96 -0.75 4.35 4.73 2o6rA1 LEU 114 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.62 2o6rA1 LEU 114 HB3 -0.12 0.04 0.02 -0.04 1.64 1.54 2o6rA1 LEU 114 HG 0.13 -0.03 -0.21 -0.04 1.64 1.50 2o6rA1 LEU 114 HD13 0.30 -0.00 -0.09 -0.04 0.93 1.10 2o6rA1 LEU 114 HD23 0.13 0.06 -0.14 -0.04 0.89 0.91 2o6rA1 PRO 115 HA -0.07 0.05 0.49 -0.51 4.44 4.40 2o6rA1 PRO 115 HB2 -0.13 -0.04 -0.01 -0.04 2.28 2.05 2o6rA1 PRO 115 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 2o6rA1 PRO 115 HG2 -0.14 0.09 -0.15 -0.04 2.03 1.78 2o6rA1 PRO 115 HG3 -0.08 0.16 0.02 -0.04 2.03 2.09 2o6rA1 PRO 115 HD2 -0.18 0.05 0.16 -0.04 3.68 3.67 2o6rA1 PRO 115 HD3 -0.08 0.16 0.24 -0.04 3.65 3.93 2o6rA1 ASN 116 H -0.07 0.11 0.18 -0.55 8.53 8.20 2o6rA1 ASN 116 HA -0.11 0.03 0.42 -0.75 4.76 4.35 2o6rA1 ASN 116 HB2 -0.06 -0.02 0.16 -0.04 2.88 2.92 2o6rA1 ASN 116 HB3 -0.06 0.06 -0.07 -0.04 2.79 2.68 2o6rA1 ASN 116 HD21 -0.06 0.01 0.03 -0.04 7.03 6.97 2o6rA1 ASN 116 HD22 -0.06 0.03 0.00 -0.04 7.74 7.67 2o6rA1 GLY 117 H -0.12 0.15 0.14 -0.55 8.43 8.06 2o6rA1 GLY 117 HA2 -0.06 0.06 0.34 -0.51 4.01 3.84 2o6rA1 GLY 117 HA3 -0.05 0.08 0.36 -0.51 4.01 3.89 2o6rA1 VAL 118 H -0.23 0.47 -0.29 -0.55 8.24 7.64 2o6rA1 VAL 118 HA -0.11 0.01 0.29 -0.75 4.13 3.57 2o6rA1 VAL 118 HB -0.27 -0.01 -0.06 -0.04 2.12 1.74 2o6rA1 VAL 118 HG13 -0.21 -0.04 0.03 -0.04 0.97 0.70 2o6rA1 VAL 118 HG23 -0.79 0.11 -0.03 -0.04 0.95 0.20 2o6rA1 PHE 119 H -0.04 0.08 -0.44 -0.55 8.34 7.38 2o6rA1 PHE 119 HA 0.16 0.20 0.75 -0.75 4.62 4.99 2o6rA1 PHE 119 HB2 0.11 0.15 -0.04 -0.04 3.15 3.33 2o6rA1 PHE 119 HB3 0.11 0.05 0.04 -0.04 3.06 3.22 2o6rA1 PHE 119 HD2 0.15 0.11 -0.14 -0.04 7.28 7.36 2o6rA1 PHE 119 HE2 0.23 -0.00 -0.14 -0.04 7.38 7.42 2o6rA1 PHE 119 HZ 0.22 0.01 -0.14 -0.04 7.32 7.37 2o6rA1 ASP 120 H 0.10 0.42 -0.27 -0.55 8.40 8.10 2o6rA1 ASP 120 HA 0.11 0.03 0.23 -0.75 4.63 4.25 2o6rA1 ASP 120 HB2 0.04 0.11 0.11 -0.04 2.71 2.94 2o6rA1 ASP 120 HB3 0.05 0.03 -0.02 -0.04 2.70 2.71 2o6rA1 LYS 121 H 0.11 0.09 -0.33 -0.55 8.42 7.74 2o6rA1 LYS 121 HA 0.06 0.17 0.61 -0.75 4.32 4.42 2o6rA1 LYS 121 HB2 0.09 0.04 -0.04 -0.04 1.87 1.91 2o6rA1 LYS 121 HB3 0.06 0.06 0.16 -0.04 1.79 2.02 2o6rA1 LYS 121 HG2 0.06 -0.12 -0.03 -0.04 1.46 1.33 2o6rA1 LYS 121 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 2o6rA1 LYS 121 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 2o6rA1 LYS 121 HD3 0.05 0.02 -0.19 -0.04 1.68 1.52 2o6rA1 LYS 121 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 2o6rA1 LYS 121 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2o6rA1 LEU 122 H 0.12 0.38 -0.56 -0.55 8.37 7.76 2o6rA1 LEU 122 HA 0.06 0.23 0.60 -0.75 4.35 4.47 2o6rA1 LEU 122 HB2 0.09 0.06 0.10 -0.04 1.64 1.85 2o6rA1 LEU 122 HB3 0.03 0.00 0.08 -0.04 1.64 1.71 2o6rA1 LEU 122 HG 0.19 -0.13 -0.19 -0.04 1.64 1.46 2o6rA1 LEU 122 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 2o6rA1 LEU 122 HD23 0.09 0.06 -0.29 -0.04 0.89 0.71 2o6rA1 THR 123 H 0.05 0.35 -0.25 -0.55 8.28 7.87 2o6rA1 THR 123 HA 0.05 0.08 0.32 -0.75 4.39 4.09 2o6rA1 THR 123 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 2o6rA1 THR 123 HG23 0.05 0.02 0.06 -0.04 1.22 1.31 2o6rA1 GLN 124 H 0.02 0.12 -0.52 -0.55 8.47 7.54 2o6rA1 GLN 124 HA 0.01 0.16 0.90 -0.75 4.36 4.68 2o6rA1 GLN 124 HB2 0.00 0.15 -0.10 -0.04 2.15 2.16 2o6rA1 GLN 124 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 2o6rA1 GLN 124 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 2o6rA1 GLN 124 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 2o6rA1 GLN 124 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 2o6rA1 GLN 124 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2o6rA1 LEU 125 H 0.01 0.35 -0.09 -0.55 8.37 8.09 2o6rA1 LEU 125 HA -0.03 0.02 0.35 -0.75 4.35 3.93 2o6rA1 LEU 125 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 2o6rA1 LEU 125 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 2o6rA1 LEU 125 HG -0.06 -0.06 -0.42 -0.04 1.64 1.06 2o6rA1 LEU 125 HD13 -0.11 -0.02 -0.38 -0.04 0.93 0.39 2o6rA1 LEU 125 HD23 -0.18 -0.03 -0.15 -0.04 0.89 0.49 2o6rA1 LYS 126 H -0.02 0.48 0.42 -0.55 8.42 8.74 2o6rA1 LYS 126 HA 0.01 0.35 0.86 -0.75 4.32 4.79 2o6rA1 LYS 126 HB2 0.01 0.06 0.25 -0.04 1.87 2.14 2o6rA1 LYS 126 HB3 0.02 -0.13 0.10 -0.04 1.79 1.73 2o6rA1 LYS 126 HG2 0.00 0.16 0.07 -0.04 1.46 1.65 2o6rA1 LYS 126 HG3 -0.00 0.19 0.08 -0.04 1.46 1.69 2o6rA1 LYS 126 HD2 0.00 -0.07 0.06 -0.04 1.69 1.64 2o6rA1 LYS 126 HD3 0.00 -0.05 0.05 -0.04 1.68 1.64 2o6rA1 LYS 126 HE2 -0.00 0.07 0.06 -0.04 2.99 3.08 2o6rA1 LYS 126 HE3 -0.00 -0.09 0.04 -0.04 2.99 2.90 2o6rA1 GLU 127 H 0.01 0.45 0.37 -0.55 8.60 8.88 2o6rA1 GLU 127 HA 0.18 0.34 1.09 -0.75 4.29 5.15 2o6rA1 GLU 127 HB2 0.10 -0.08 0.20 -0.04 2.09 2.27 2o6rA1 GLU 127 HB3 0.54 -0.05 -0.02 -0.04 1.99 2.42 2o6rA1 GLU 127 HG2 0.26 0.06 -0.02 -0.04 2.34 2.61 2o6rA1 GLU 127 HG3 0.12 0.00 -0.24 -0.04 2.34 2.18 2o6rA1 LEU 128 H 0.26 0.63 0.27 -0.55 8.37 8.98 2o6rA1 LEU 128 HA 0.01 0.36 0.99 -0.75 4.35 4.95 2o6rA1 LEU 128 HB2 -0.20 0.05 -0.13 -0.04 1.64 1.32 2o6rA1 LEU 128 HB3 -0.11 0.03 0.11 -0.04 1.64 1.62 2o6rA1 LEU 128 HG -0.10 -0.09 -0.31 -0.04 1.64 1.10 2o6rA1 LEU 128 HD13 -0.30 0.03 -0.07 -0.04 0.93 0.55 2o6rA1 LEU 128 HD23 -0.62 -0.00 -0.12 -0.04 0.89 0.11 2o6rA1 ALA 129 H 0.15 0.54 0.37 -0.55 8.40 8.91 2o6rA1 ALA 129 HA 0.28 0.05 1.13 -0.75 4.34 5.04 2o6rA1 ALA 129 HB3 -0.82 -0.02 0.13 -0.04 1.41 0.66 2o6rA1 LEU 130 H 0.18 0.57 0.30 -0.55 8.37 8.88 2o6rA1 LEU 130 HA 0.15 0.16 0.69 -0.75 4.35 4.59 2o6rA1 LEU 130 HB2 0.25 0.14 0.04 -0.04 1.64 2.03 2o6rA1 LEU 130 HB3 0.26 -0.03 0.08 -0.04 1.64 1.91 2o6rA1 LEU 130 HG 0.17 -0.05 -0.43 -0.04 1.64 1.30 2o6rA1 LEU 130 HD13 0.43 -0.01 -0.14 -0.04 0.93 1.17 2o6rA1 LEU 130 HD23 0.33 0.01 -0.10 -0.04 0.89 1.08 2o6rA1 ASP 131 H 0.01 -0.10 -0.07 -0.55 8.40 7.70 2o6rA1 ASP 131 HA -0.00 0.27 0.22 -0.75 4.63 4.36 2o6rA1 ASP 131 HB2 -0.86 0.11 -0.04 -0.04 2.71 1.88 2o6rA1 ASP 131 HB3 -0.34 -0.22 -0.14 -0.04 2.70 1.96 2o6rA1 THR 132 H -0.04 0.55 0.25 -0.55 8.28 8.49 2o6rA1 THR 132 HA 0.01 0.28 0.58 -0.75 4.39 4.51 2o6rA1 THR 132 HB 0.02 -0.14 0.28 -0.04 4.32 4.44 2o6rA1 THR 132 HG23 0.03 0.02 0.12 -0.04 1.22 1.34 2o6rA1 ASN 133 H -0.06 0.30 0.15 -0.55 8.53 8.38 2o6rA1 ASN 133 HA -0.02 0.33 0.64 -0.75 4.76 4.96 2o6rA1 ASN 133 HB2 -0.02 0.12 -0.10 -0.04 2.88 2.83 2o6rA1 ASN 133 HB3 -0.04 -0.09 0.13 -0.04 2.79 2.75 2o6rA1 ASN 133 HD21 0.07 0.31 -0.10 -0.04 7.03 7.27 2o6rA1 ASN 133 HD22 0.07 0.28 -0.43 -0.04 7.74 7.62 2o6rA1 GLN 134 H -0.07 0.38 -0.02 -0.55 8.47 8.21 2o6rA1 GLN 134 HA -0.14 0.16 0.91 -0.75 4.36 4.54 2o6rA1 GLN 134 HB2 -0.06 0.11 -0.09 -0.04 2.15 2.06 2o6rA1 GLN 134 HB3 -0.07 -0.06 0.15 -0.04 2.02 2.00 2o6rA1 GLN 134 HG2 -0.05 0.04 -0.11 -0.04 2.40 2.23 2o6rA1 GLN 134 HG3 -0.04 -0.06 -0.33 -0.04 2.39 1.92 2o6rA1 GLN 134 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.87 2o6rA1 GLN 134 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 2o6rA1 LEU 135 H -0.32 0.05 -0.16 -0.55 8.37 7.39 2o6rA1 LEU 135 HA -0.18 0.13 0.54 -0.75 4.35 4.09 2o6rA1 LEU 135 HB2 -0.77 -0.01 -0.03 -0.04 1.64 0.79 2o6rA1 LEU 135 HB3 -0.35 0.00 -0.17 -0.04 1.64 1.08 2o6rA1 LEU 135 HG -0.07 0.02 -0.12 -0.04 1.64 1.43 2o6rA1 LEU 135 HD13 0.22 0.01 -0.12 -0.04 0.93 1.01 2o6rA1 LEU 135 HD23 0.04 0.02 -0.36 -0.04 0.89 0.55 2o6rA1 LYS 136 H -0.10 0.19 0.22 -0.55 8.42 8.17 2o6rA1 LYS 136 HA -0.13 0.33 0.64 -0.75 4.32 4.41 2o6rA1 LYS 136 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2o6rA1 LYS 136 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 2o6rA1 LYS 136 HG2 -0.04 0.15 0.04 -0.04 1.46 1.57 2o6rA1 LYS 136 HG3 -0.08 0.10 -0.07 -0.04 1.46 1.37 2o6rA1 LYS 136 HD2 -0.02 0.03 0.07 -0.04 1.69 1.73 2o6rA1 LYS 136 HD3 0.01 -0.08 0.05 -0.04 1.68 1.61 2o6rA1 LYS 136 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2o6rA1 LYS 136 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 2o6rA1 SER 137 H 0.11 0.21 0.16 -0.55 8.46 8.39 2o6rA1 SER 137 HA 0.53 0.13 0.58 -0.75 4.49 4.97 2o6rA1 SER 137 HB2 0.15 0.08 0.11 -0.04 3.95 4.25 2o6rA1 SER 137 HB3 0.16 0.04 -0.26 -0.04 3.93 3.83 2o6rA1 VAL 138 H 0.17 0.29 0.18 -0.55 8.24 8.33 2o6rA1 VAL 138 HA 0.10 0.16 0.83 -0.75 4.13 4.47 2o6rA1 VAL 138 HB -0.11 0.04 0.03 -0.04 2.12 2.05 2o6rA1 VAL 138 HG13 0.36 -0.00 -0.22 -0.04 0.97 1.07 2o6rA1 VAL 138 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2o6rA1 PRO 139 HA -0.09 0.07 0.55 -0.51 4.44 4.46 2o6rA1 PRO 139 HB2 -0.17 -0.05 0.01 -0.04 2.28 2.02 2o6rA1 PRO 139 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 2o6rA1 PRO 139 HG2 -0.10 0.12 -0.21 -0.04 2.03 1.80 2o6rA1 PRO 139 HG3 -0.06 0.05 0.04 -0.04 2.03 2.03 2o6rA1 PRO 139 HD2 -0.10 0.06 0.14 -0.04 3.68 3.74 2o6rA1 PRO 139 HD3 -0.02 0.09 0.18 -0.04 3.65 3.86 2o6rA1 ASP 140 H -0.16 0.12 0.18 -0.55 8.40 8.00 2o6rA1 ASP 140 HA -0.56 0.01 0.43 -0.75 4.63 3.76 2o6rA1 ASP 140 HB2 -0.16 0.01 0.12 -0.04 2.71 2.64 2o6rA1 ASP 140 HB3 -0.22 0.03 0.05 -0.04 2.70 2.51 2o6rA1 GLY 141 H -2.32 0.12 0.17 -0.55 8.43 5.85 2o6rA1 GLY 141 HA2 -0.49 0.02 0.33 -0.51 4.01 3.36 2o6rA1 GLY 141 HA3 -0.30 0.13 0.37 -0.51 4.01 3.70 2o6rA1 ILE 142 H -0.72 0.31 -0.29 -0.55 8.25 7.01 2o6rA1 ILE 142 HA -0.21 0.01 0.29 -0.75 4.18 3.51 2o6rA1 ILE 142 HB -0.37 0.17 0.01 -0.04 1.89 1.66 2o6rA1 ILE 142 HG12 -0.16 0.03 -0.08 -0.04 1.49 1.23 2o6rA1 ILE 142 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.17 2o6rA1 ILE 142 HG23 -1.39 -0.01 -0.15 -0.04 0.93 -0.66 2o6rA1 ILE 142 HD13 -0.22 -0.04 0.01 -0.04 0.88 0.59 2o6rA1 PHE 143 H -0.24 0.02 -0.33 -0.55 8.34 7.24 2o6rA1 PHE 143 HA -0.02 0.25 0.84 -0.75 4.62 4.93 2o6rA1 PHE 143 HB2 -1.09 0.00 -0.11 -0.04 3.15 1.91 2o6rA1 PHE 143 HB3 -0.36 0.11 0.01 -0.04 3.06 2.77 2o6rA1 PHE 143 HD2 -1.05 0.06 -0.18 -0.04 7.28 6.07 2o6rA1 PHE 143 HE2 -0.16 0.00 -0.16 -0.04 7.38 7.02 2o6rA1 PHE 143 HZ -0.01 0.01 -0.16 -0.04 7.32 7.13 2o6rA1 ASP 144 H 0.10 0.14 -0.31 -0.55 8.40 7.79 2o6rA1 ASP 144 HA 0.30 0.10 0.25 -0.75 4.63 4.54 2o6rA1 ASP 144 HB2 0.08 0.09 0.07 -0.04 2.71 2.91 2o6rA1 ASP 144 HB3 0.13 0.05 -0.04 -0.04 2.70 2.80 2o6rA1 ARG 145 H 0.12 0.08 -0.34 -0.55 8.46 7.76 2o6rA1 ARG 145 HA 0.10 0.13 0.51 -0.75 4.34 4.32 2o6rA1 ARG 145 HB2 0.11 -0.02 -0.10 -0.04 1.90 1.85 2o6rA1 ARG 145 HB3 0.08 0.11 0.11 -0.04 1.80 2.06 2o6rA1 ARG 145 HG2 0.06 -0.09 -0.03 -0.04 1.67 1.56 2o6rA1 ARG 145 HG3 0.06 -0.05 0.04 -0.04 1.67 1.68 2o6rA1 ARG 145 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2o6rA1 ARG 145 HD3 0.05 0.07 0.04 -0.04 3.22 3.34 2o6rA1 LEU 146 H 0.17 0.36 -0.51 -0.55 8.37 7.85 2o6rA1 LEU 146 HA 0.09 0.14 0.43 -0.75 4.35 4.26 2o6rA1 LEU 146 HB2 0.18 0.14 0.14 -0.04 1.64 2.05 2o6rA1 LEU 146 HB3 0.08 -0.00 0.06 -0.04 1.64 1.73 2o6rA1 LEU 146 HG 0.18 -0.11 -0.11 -0.04 1.64 1.56 2o6rA1 LEU 146 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2o6rA1 LEU 146 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 2o6rA1 THR 147 H 0.08 0.50 0.09 -0.55 8.28 8.40 2o6rA1 THR 147 HA 0.08 0.07 0.30 -0.75 4.39 4.08 2o6rA1 THR 147 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2o6rA1 THR 147 HG23 0.07 0.01 -0.01 -0.04 1.22 1.24 2o6rA1 SER 148 H 0.04 0.10 -0.34 -0.55 8.46 7.72 2o6rA1 SER 148 HA 0.02 0.14 0.88 -0.75 4.49 4.77 2o6rA1 SER 148 HB2 0.02 -0.01 -0.26 -0.04 3.95 3.66 2o6rA1 SER 148 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.83 2o6rA1 LEU 149 H 0.05 0.21 -0.29 -0.55 8.37 7.79 2o6rA1 LEU 149 HA 0.01 0.06 0.45 -0.75 4.35 4.13 2o6rA1 LEU 149 HB2 0.07 0.00 0.04 -0.04 1.64 1.71 2o6rA1 LEU 149 HB3 0.10 0.00 0.00 -0.04 1.64 1.70 2o6rA1 LEU 149 HG 0.02 -0.04 -0.28 -0.04 1.64 1.30 2o6rA1 LEU 149 HD13 -0.03 -0.01 -0.29 -0.04 0.93 0.57 2o6rA1 LEU 149 HD23 0.09 -0.03 -0.16 -0.04 0.89 0.75 2o6rA1 GLN 150 H -0.00 0.52 0.46 -0.55 8.47 8.90 2o6rA1 GLN 150 HA -0.04 0.15 0.92 -0.75 4.36 4.63 2o6rA1 GLN 150 HB2 -0.01 0.02 0.19 -0.04 2.15 2.32 2o6rA1 GLN 150 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.93 2o6rA1 GLN 150 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.31 2o6rA1 GLN 150 HG3 -0.01 0.26 -0.12 -0.04 2.39 2.48 2o6rA1 GLN 150 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.87 2o6rA1 GLN 150 HE22 -0.00 0.07 0.01 -0.04 7.69 7.73 2o6rA1 LYS 151 H -0.02 0.47 0.43 -0.55 8.42 8.74 2o6rA1 LYS 151 HA -0.23 0.38 0.97 -0.75 4.32 4.68 2o6rA1 LYS 151 HB2 -0.12 -0.12 0.10 -0.04 1.87 1.69 2o6rA1 LYS 151 HB3 -0.80 -0.03 0.03 -0.04 1.79 0.95 2o6rA1 LYS 151 HG2 -0.23 0.19 -0.01 -0.04 1.46 1.36 2o6rA1 LYS 151 HG3 -0.10 -0.08 -0.53 -0.04 1.46 0.72 2o6rA1 LYS 151 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.57 2o6rA1 LYS 151 HD3 -0.19 -0.04 -0.03 -0.04 1.68 1.38 2o6rA1 LYS 151 HE2 -0.07 0.05 -0.02 -0.04 2.99 2.90 2o6rA1 LYS 151 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2o6rA1 ILE 152 H -0.34 0.73 0.26 -0.55 8.25 8.35 2o6rA1 ILE 152 HA 0.12 0.31 1.02 -0.75 4.18 4.87 2o6rA1 ILE 152 HB -0.07 0.04 -0.25 -0.04 1.89 1.57 2o6rA1 ILE 152 HG12 -0.08 -0.10 -0.27 -0.04 1.49 1.00 2o6rA1 ILE 152 HG13 -0.10 0.17 0.10 -0.04 1.21 1.34 2o6rA1 ILE 152 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 2o6rA1 ILE 152 HD13 -0.95 -0.01 -0.15 -0.04 0.88 -0.27 2o6rA1 TRP 153 H 0.47 0.47 0.39 -0.55 7.97 8.75 2o6rA1 TRP 153 HA 0.02 0.29 1.03 -0.75 4.62 5.21 2o6rA1 TRP 153 HB2 -0.11 -0.22 0.36 -0.04 3.23 3.21 2o6rA1 TRP 153 HB3 -0.17 -0.03 0.09 -0.04 3.23 3.07 2o6rA1 TRP 153 HD1 0.10 -0.00 -0.01 -0.04 7.22 7.27 2o6rA1 TRP 153 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.09 2o6rA1 TRP 153 HE3 -0.05 0.16 -0.26 -0.04 7.59 7.40 2o6rA1 TRP 153 HZ2 -0.06 0.03 -0.06 -0.04 7.44 7.31 2o6rA1 TRP 153 HZ3 0.06 -0.01 -0.19 -0.04 7.13 6.95 2o6rA1 TRP 153 HH2 0.05 0.04 -0.08 -0.04 7.19 7.16 2o6rA1 LEU 154 H 0.19 0.20 0.10 -0.55 8.37 8.31 2o6rA1 LEU 154 HA 0.31 0.24 0.70 -0.75 4.35 4.84 2o6rA1 LEU 154 HB2 0.12 -0.01 -0.10 -0.04 1.64 1.61 2o6rA1 LEU 154 HB3 0.23 0.00 -0.02 -0.04 1.64 1.82 2o6rA1 LEU 154 HG 0.08 -0.08 -0.70 -0.04 1.64 0.90 2o6rA1 LEU 154 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 2o6rA1 LEU 154 HD23 0.25 0.02 -0.13 -0.04 0.89 0.99 2o6rA1 HIS 155 H 0.18 0.03 0.03 -0.55 8.41 8.11 2o6rA1 HIS 155 HA 0.31 0.07 0.38 -0.75 4.63 4.63 2o6rA1 HIS 155 HB2 0.14 0.07 0.10 -0.04 3.26 3.53 2o6rA1 HIS 155 HB3 0.14 -0.06 -0.11 -0.04 3.20 3.13 2o6rA1 HIS 155 HD2 0.21 0.28 0.10 -0.04 6.97 7.51 2o6rA1 HIS 155 HE1 0.09 0.05 -0.08 -0.04 7.75 7.77 2o6rA1 THR 156 H 0.29 0.17 0.21 -0.55 8.28 8.41 2o6rA1 THR 156 HA 0.13 0.08 0.40 -0.75 4.39 4.25 2o6rA1 THR 156 HB 0.11 -0.12 0.30 -0.04 4.32 4.57 2o6rA1 THR 156 HG23 0.07 0.04 0.13 -0.04 1.22 1.42 2o6rA1 ASN 157 H 0.03 0.18 0.11 -0.55 8.53 8.31 2o6rA1 ASN 157 HA -0.25 0.29 0.65 -0.75 4.76 4.70 2o6rA1 ASN 157 HB2 -0.57 0.03 -0.03 -0.04 2.88 2.26 2o6rA1 ASN 157 HB3 -1.48 0.26 -0.06 -0.04 2.79 1.47 2o6rA1 ASN 157 HD21 0.06 0.36 -0.06 -0.04 7.03 7.35 2o6rA1 ASN 157 HD22 0.20 0.20 -0.35 -0.04 7.74 7.75 2o6rA1 PRO 158 HA -0.08 0.08 0.66 -0.51 4.44 4.59 2o6rA1 PRO 158 HB2 -0.06 -0.03 0.15 -0.04 2.28 2.30 2o6rA1 PRO 158 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.97 2o6rA1 PRO 158 HG2 -0.18 0.04 -0.26 -0.04 2.03 1.59 2o6rA1 PRO 158 HG3 -0.11 0.04 -0.02 -0.04 2.03 1.89 2o6rA1 PRO 158 HD2 -0.35 0.02 -0.11 -0.04 3.68 3.20 2o6rA1 PRO 158 HD3 -0.17 0.20 0.11 -0.04 3.65 3.74 2o6rA1 TRP 159 H -0.20 0.42 -0.14 -0.55 7.97 7.50 2o6rA1 TRP 159 HA 0.05 0.13 0.35 -0.75 4.62 4.40 2o6rA1 TRP 159 HB2 0.06 -0.02 -0.04 -0.04 3.23 3.19 2o6rA1 TRP 159 HB3 0.06 0.01 -0.15 -0.04 3.23 3.11 2o6rA1 TRP 159 HD1 0.08 0.02 0.02 -0.04 7.22 7.29 2o6rA1 TRP 159 HE1 0.09 0.38 0.05 -0.04 10.20 10.68 2o6rA1 TRP 159 HE3 0.07 0.20 -0.43 -0.04 7.59 7.38 2o6rA1 TRP 159 HZ2 0.11 0.06 -0.08 -0.04 7.44 7.49 2o6rA1 TRP 159 HZ3 0.08 -0.15 -0.53 -0.04 7.13 6.49 2o6rA1 TRP 159 HH2 0.13 -0.02 -0.22 -0.04 7.19 7.04 2o6rA1 ASP 160 H 0.29 0.88 0.41 -0.55 8.40 9.44 2o6rA1 ASP 160 HA 0.11 0.05 0.77 -0.75 4.63 4.81 2o6rA1 ASP 160 HB2 0.08 0.04 0.18 -0.04 2.71 2.98 2o6rA1 ASP 160 HB3 0.14 0.07 0.23 -0.04 2.70 3.10 2o6rA1 CYS 161 H 0.11 0.22 0.16 -0.55 8.50 8.45 2o6rA1 CYS 161 HA 0.10 0.22 0.69 -0.75 4.58 4.84 2o6rA1 CYS 161 HB2 0.09 0.00 0.08 -0.04 2.97 3.10 2o6rA1 CYS 161 HB3 0.07 0.01 0.12 -0.04 2.97 3.13 2o6rA1 SER 162 H 0.07 0.02 -0.40 -0.55 8.46 7.61 2o6rA1 SER 162 HA 0.04 0.08 0.40 -0.75 4.49 4.25 2o6rA1 SER 162 HB2 0.04 -0.03 0.02 -0.04 3.95 3.94 2o6rA1 SER 162 HB3 0.04 0.05 0.07 -0.04 3.93 4.05 2o6rA1 CYS 163 H 0.03 0.11 0.14 -0.55 8.50 8.24 2o6rA1 CYS 163 HA 0.04 0.23 0.24 -0.75 4.58 4.34 2o6rA1 CYS 163 HB2 0.03 0.01 0.18 -0.04 2.97 3.15 2o6rA1 CYS 163 HB3 0.03 0.03 0.02 -0.04 2.97 3.00 2o6rA1 PRO 164 HA 0.04 0.05 0.43 -0.51 4.44 4.44 2o6rA1 PRO 164 HB2 0.03 0.05 0.02 -0.04 2.28 2.34 2o6rA1 PRO 164 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2o6rA1 PRO 164 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 2o6rA1 PRO 164 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2o6rA1 PRO 164 HD2 0.03 0.01 0.14 -0.04 3.68 3.82 2o6rA1 PRO 164 HD3 0.03 0.17 0.18 -0.04 3.65 3.98 2o6rA1 ARG 165 H 0.04 0.03 -0.57 -0.55 8.46 7.41 2o6rA1 ARG 165 HA 0.05 0.01 0.28 -0.75 4.34 3.93 2o6rA1 ARG 165 HB2 0.05 -0.08 -0.00 -0.04 1.90 1.82 2o6rA1 ARG 165 HB3 0.07 0.18 -0.01 -0.04 1.80 2.00 2o6rA1 ARG 165 HG2 0.10 0.02 -0.04 -0.04 1.67 1.71 2o6rA1 ARG 165 HG3 0.06 -0.05 0.04 -0.04 1.67 1.68 2o6rA1 ARG 165 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 2o6rA1 ARG 165 HD3 0.08 0.04 -0.02 -0.04 3.22 3.28 2o6rA1 ILE 166 H 0.06 0.51 0.03 -0.55 8.25 8.31 2o6rA1 ILE 166 HA 0.08 0.04 0.72 -0.75 4.18 4.26 2o6rA1 ILE 166 HB 0.09 0.24 0.17 -0.04 1.89 2.35 2o6rA1 ILE 166 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 2o6rA1 ILE 166 HG13 0.00 -0.23 0.15 -0.04 1.21 1.09 2o6rA1 ILE 166 HG23 0.04 0.03 -0.22 -0.04 0.93 0.74 2o6rA1 ILE 166 HD13 0.06 0.01 -0.11 -0.04 0.88 0.79 2o6rA1 ASP 167 H 0.06 0.51 -0.34 -0.55 8.40 8.08 2o6rA1 ASP 167 HA 0.04 0.04 0.24 -0.75 4.63 4.20 2o6rA1 ASP 167 HB2 0.05 0.08 0.03 -0.04 2.71 2.83 2o6rA1 ASP 167 HB3 0.08 0.02 0.11 -0.04 2.70 2.86 2o6rA1 TYR 168 H 0.18 0.22 -0.08 -0.55 8.29 8.06 2o6rA1 TYR 168 HA 0.06 0.10 0.45 -0.75 4.56 4.41 2o6rA1 TYR 168 HB2 0.01 0.02 0.14 -0.04 3.06 3.19 2o6rA1 TYR 168 HB3 -0.02 0.08 0.10 -0.04 2.98 3.10 2o6rA1 TYR 168 HD2 -0.04 0.11 -0.06 -0.04 7.15 7.13 2o6rA1 TYR 168 HE2 -0.24 0.10 -0.03 -0.04 6.85 6.64 2o6rA1 LEU 169 H 0.11 0.17 -0.22 -0.55 8.37 7.88 2o6rA1 LEU 169 HA -0.08 0.01 0.35 -0.75 4.35 3.87 2o6rA1 LEU 169 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 2o6rA1 LEU 169 HB3 -0.09 0.13 0.06 -0.04 1.64 1.70 2o6rA1 LEU 169 HG -0.27 0.01 -0.24 -0.04 1.64 1.10 2o6rA1 LEU 169 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2o6rA1 LEU 169 HD23 -0.94 0.00 -0.12 -0.04 0.89 -0.20 2o6rA1 SER 170 H -0.01 0.62 -0.06 -0.55 8.46 8.47 2o6rA1 SER 170 HA -0.04 -0.05 0.22 -0.75 4.49 3.88 2o6rA1 SER 170 HB2 -0.01 0.19 0.08 -0.04 3.95 4.17 2o6rA1 SER 170 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2o6rA1 ARG 171 H -0.01 0.41 -0.23 -0.55 8.46 8.07 2o6rA1 ARG 171 HA -0.04 0.07 0.48 -0.75 4.34 4.10 2o6rA1 ARG 171 HB2 -0.01 0.08 0.20 -0.04 1.90 2.12 2o6rA1 ARG 171 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2o6rA1 ARG 171 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 2o6rA1 ARG 171 HG3 0.01 0.15 0.13 -0.04 1.67 1.92 2o6rA1 ARG 171 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 2o6rA1 ARG 171 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2o6rA1 TRP 172 H -0.04 0.70 -0.03 -0.55 7.97 8.04 2o6rA1 TRP 172 HA -0.18 0.01 0.37 -0.75 4.62 4.07 2o6rA1 TRP 172 HB2 -0.85 -0.03 0.09 -0.04 3.23 2.40 2o6rA1 TRP 172 HB3 -0.39 0.02 0.09 -0.04 3.23 2.91 2o6rA1 TRP 172 HD1 -0.04 -0.03 -0.06 -0.04 7.22 7.05 2o6rA1 TRP 172 HE1 0.12 0.11 -0.19 -0.04 10.20 10.19 2o6rA1 TRP 172 HE3 -0.07 0.06 -0.36 -0.04 7.59 7.17 2o6rA1 TRP 172 HZ2 -0.05 0.12 -0.12 -0.04 7.44 7.34 2o6rA1 TRP 172 HZ3 -0.22 -0.02 -0.18 -0.04 7.13 6.67 2o6rA1 TRP 172 HH2 -0.29 0.03 -0.17 -0.04 7.19 6.72 2o6rA1 LEU 173 H 0.12 0.72 -0.20 -0.55 8.37 8.47 2o6rA1 LEU 173 HA -0.08 0.01 0.19 -0.75 4.35 3.72 2o6rA1 LEU 173 HB2 0.01 0.20 0.07 -0.04 1.64 1.88 2o6rA1 LEU 173 HB3 -0.04 -0.04 -0.18 -0.04 1.64 1.34 2o6rA1 LEU 173 HG 0.15 -0.02 -0.08 -0.04 1.64 1.64 2o6rA1 LEU 173 HD13 -0.07 -0.04 -0.10 -0.04 0.93 0.67 2o6rA1 LEU 173 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 2o6rA1 ASN 174 H -0.09 0.50 -0.26 -0.55 8.53 8.13 2o6rA1 ASN 174 HA -0.11 -0.00 0.49 -0.75 4.76 4.38 2o6rA1 ASN 174 HB2 -0.08 0.10 0.23 -0.04 2.88 3.09 2o6rA1 ASN 174 HB3 -0.08 -0.06 -0.00 -0.04 2.79 2.60 2o6rA1 ASN 174 HD21 -0.03 0.41 0.12 -0.04 7.03 7.48 2o6rA1 ASN 174 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.62 2o6rA1 LYS 175 H -0.21 0.54 -0.05 -0.55 8.42 8.15 2o6rA1 LYS 175 HA -0.17 0.01 0.43 -0.75 4.32 3.83 2o6rA1 LYS 175 HB2 -0.17 0.01 0.13 -0.04 1.87 1.80 2o6rA1 LYS 175 HB3 -0.37 0.05 0.11 -0.04 1.79 1.53 2o6rA1 LYS 175 HG2 -0.13 -0.03 0.06 -0.04 1.46 1.32 2o6rA1 LYS 175 HG3 -0.13 -0.05 0.00 -0.04 1.46 1.25 2o6rA1 LYS 175 HD2 -0.27 0.02 -0.19 -0.04 1.69 1.20 2o6rA1 LYS 175 HD3 -0.22 0.01 -0.22 -0.04 1.68 1.20 2o6rA1 LYS 175 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.82 2o6rA1 LYS 175 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 2o6rA1 ASN 176 H -0.68 0.69 -0.15 -0.55 8.53 7.85 2o6rA1 ASN 176 HA -0.40 0.14 0.75 -0.75 4.76 4.50 2o6rA1 ASN 176 HB2 -1.85 0.06 0.05 -0.04 2.88 1.10 2o6rA1 ASN 176 HB3 -0.76 -0.06 0.11 -0.04 2.79 2.03 2o6rA1 ASN 176 HD21 -0.74 -0.05 -0.07 -0.04 7.03 6.13 2o6rA1 ASN 176 HD22 -2.09 0.21 0.04 -0.04 7.74 5.86 2o6rA1 SER 177 H -0.25 0.40 -0.68 -0.55 8.46 7.39 2o6rA1 SER 177 HA -0.17 0.09 0.43 -0.75 4.49 4.08 2o6rA1 SER 177 HB2 -0.15 0.24 0.16 -0.04 3.95 4.17 2o6rA1 SER 177 HB3 -0.12 -0.08 0.02 -0.04 3.93 3.71 2o6rA1 GLN 178 H -0.15 0.14 -0.07 -0.55 8.47 7.84 2o6rA1 GLN 178 HA -0.11 0.05 0.42 -0.75 4.36 3.96 2o6rA1 GLN 178 HB2 -0.11 0.08 -0.06 -0.04 2.15 2.02 2o6rA1 GLN 178 HB3 -0.09 -0.03 0.12 -0.04 2.02 1.98 2o6rA1 GLN 178 HG2 -0.09 -0.00 0.04 -0.04 2.40 2.31 2o6rA1 GLN 178 HG3 -0.11 -0.04 0.09 -0.04 2.39 2.30 2o6rA1 GLN 178 HE21 -0.19 0.02 -0.01 -0.04 6.97 6.76 2o6rA1 GLN 178 HE22 -0.13 0.04 -0.06 -0.04 7.69 7.51 2o6rA1 LYS 179 H -0.20 0.35 -0.48 -0.55 8.42 7.54 2o6rA1 LYS 179 HA -0.16 0.31 0.78 -0.75 4.32 4.49 2o6rA1 LYS 179 HB2 -0.15 0.04 -0.05 -0.04 1.87 1.66 2o6rA1 LYS 179 HB3 -0.11 -0.16 -0.23 -0.04 1.79 1.25 2o6rA1 LYS 179 HG2 -0.11 0.13 -0.11 -0.04 1.46 1.33 2o6rA1 LYS 179 HG3 -0.19 -0.10 -0.09 -0.04 1.46 1.04 2o6rA1 LYS 179 HD2 -0.14 -0.08 -0.13 -0.04 1.69 1.31 2o6rA1 LYS 179 HD3 -0.02 -0.05 -0.39 -0.04 1.68 1.18 2o6rA1 LYS 179 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.86 2o6rA1 LYS 179 HE3 -0.16 -0.10 -0.06 -0.04 2.99 2.63 2o6rA1 GLU 180 H -0.16 0.42 -0.05 -0.55 8.60 8.26 2o6rA1 GLU 180 HA -0.17 0.04 0.53 -0.75 4.29 3.94 2o6rA1 GLU 180 HB2 -0.08 0.03 0.14 -0.04 2.09 2.13 2o6rA1 GLU 180 HB3 -0.09 0.06 0.14 -0.04 1.99 2.06 2o6rA1 GLU 180 HG2 -0.04 0.11 -0.29 -0.04 2.34 2.08 2o6rA1 GLU 180 HG3 -0.01 -0.11 -0.05 -0.04 2.34 2.14 2o6rA1 GLN 181 H -0.40 0.60 0.46 -0.55 8.47 8.58 2o6rA1 GLN 181 HA -0.30 0.12 0.80 -0.75 4.36 4.23 2o6rA1 GLN 181 HB2 -1.67 -0.14 0.17 -0.04 2.15 0.46 2o6rA1 GLN 181 HB3 -0.67 -0.06 0.06 -0.04 2.02 1.31 2o6rA1 GLN 181 HG2 -1.26 0.10 0.04 -0.04 2.40 1.25 2o6rA1 GLN 181 HG3 -2.24 -0.10 -0.05 -0.04 2.39 -0.05 2o6rA1 GLN 181 HE21 -0.26 0.04 -0.11 -0.04 6.97 6.61 2o6rA1 GLN 181 HE22 -0.41 0.40 -0.27 -0.04 7.69 7.37 2o6rA1 GLY 182 H -0.08 0.19 0.13 -0.55 8.43 8.12 2o6rA1 GLY 182 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 2o6rA1 GLY 182 HA3 0.03 0.01 0.60 -0.51 4.01 4.13 2o6rA1 SER 183 H 0.03 0.14 0.12 -0.55 8.46 8.20 2o6rA1 SER 183 HA 0.05 0.18 0.85 -0.75 4.49 4.82 2o6rA1 SER 183 HB2 0.00 0.09 -0.20 -0.04 3.95 3.80 2o6rA1 SER 183 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2o6rA1 ALA 184 H 0.08 0.19 0.03 -0.55 8.40 8.16 2o6rA1 ALA 184 HA 0.33 -0.02 0.40 -0.75 4.34 4.30 2o6rA1 ALA 184 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.26 2o6rA1 LYS 185 H 0.36 0.14 0.26 -0.55 8.42 8.63 2o6rA1 LYS 185 HA 0.14 0.14 0.92 -0.75 4.32 4.77 2o6rA1 LYS 185 HB2 0.15 -0.07 0.05 -0.04 1.87 1.95 2o6rA1 LYS 185 HB3 0.11 0.10 -0.16 -0.04 1.79 1.80 2o6rA1 LYS 185 HG2 0.08 0.01 -0.35 -0.04 1.46 1.16 2o6rA1 LYS 185 HG3 0.13 0.12 -0.23 -0.04 1.46 1.44 2o6rA1 LYS 185 HD2 0.07 -0.08 0.01 -0.04 1.69 1.64 2o6rA1 LYS 185 HD3 0.06 0.21 -0.01 -0.04 1.68 1.90 2o6rA1 LYS 185 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.92 2o6rA1 LYS 185 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 2o6rA1 CYS 186 H 0.12 0.78 0.07 -0.55 8.50 8.92 2o6rA1 CYS 186 HA 0.24 0.09 0.48 -0.75 4.58 4.64 2o6rA1 CYS 186 HB2 0.09 -0.21 0.06 -0.04 2.97 2.87 2o6rA1 CYS 186 HB3 0.10 0.05 -0.00 -0.04 2.97 3.07 2o6rA1 SER 187 H 0.14 0.70 0.24 -0.55 8.46 9.00 2o6rA1 SER 187 HA 0.05 0.04 0.47 -0.75 4.49 4.30 2o6rA1 SER 187 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 2o6rA1 SER 187 HB3 0.06 0.11 0.02 -0.04 3.93 4.08 2o6rA1 GLY 188 H 0.04 0.17 0.10 -0.55 8.43 8.19 2o6rA1 GLY 188 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 2o6rA1 GLY 188 HA3 0.04 0.16 0.73 -0.51 4.01 4.42 2o6rA1 SER 189 H 0.05 0.25 -0.25 -0.55 8.46 7.96 2o6rA1 SER 189 HA 0.03 0.22 0.76 -0.75 4.49 4.74 2o6rA1 SER 189 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2o6rA1 SER 189 HB3 0.03 0.01 0.03 -0.04 3.93 3.97 2o6rA1 GLY 190 H 0.06 0.40 -0.13 -0.55 8.43 8.21 2o6rA1 GLY 190 HA2 0.06 0.04 0.25 -0.51 4.01 3.86 2o6rA1 GLY 190 HA3 0.04 0.09 0.38 -0.51 4.01 4.01 2o6rA1 LYS 191 H 0.05 -0.05 -0.49 -0.55 8.42 7.38 2o6rA1 LYS 191 HA 0.03 0.17 0.50 -0.75 4.32 4.27 2o6rA1 LYS 191 HB2 0.04 -0.11 -0.03 -0.04 1.87 1.74 2o6rA1 LYS 191 HB3 0.03 0.11 -0.08 -0.04 1.79 1.81 2o6rA1 LYS 191 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 2o6rA1 LYS 191 HG3 0.03 0.07 -0.09 -0.04 1.46 1.43 2o6rA1 LYS 191 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2o6rA1 LYS 191 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 2o6rA1 LYS 191 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2o6rA1 LYS 191 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 2o6rA1 PRO 192 HA 0.05 0.22 0.54 -0.51 4.44 4.74 2o6rA1 PRO 192 HB2 0.01 -0.11 0.06 -0.04 2.28 2.20 2o6rA1 PRO 192 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2o6rA1 PRO 192 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2o6rA1 PRO 192 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 2o6rA1 PRO 192 HD2 0.02 0.09 0.19 -0.04 3.68 3.93 2o6rA1 PRO 192 HD3 0.02 0.20 0.23 -0.04 3.65 4.07 2o6rA1 VAL 193 H 0.03 0.61 0.22 -0.55 8.24 8.55 2o6rA1 VAL 193 HA 0.02 0.07 0.34 -0.75 4.13 3.81 2o6rA1 VAL 193 HB -0.11 0.00 -0.02 -0.04 2.12 1.95 2o6rA1 VAL 193 HG13 -0.15 0.01 -0.22 -0.04 0.97 0.56 2o6rA1 VAL 193 HG23 -0.06 -0.01 -0.34 -0.04 0.95 0.50 2o6rA1 ARG 194 H -0.02 0.08 -0.21 -0.55 8.46 7.76 2o6rA1 ARG 194 HA -0.03 0.17 0.46 -0.75 4.34 4.18 2o6rA1 ARG 194 HB2 -0.04 0.07 0.04 -0.04 1.90 1.92 2o6rA1 ARG 194 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 2o6rA1 ARG 194 HG2 -0.02 -0.13 0.00 -0.04 1.67 1.48 2o6rA1 ARG 194 HG3 -0.02 0.04 -0.17 -0.04 1.67 1.47 2o6rA1 ARG 194 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 2o6rA1 ARG 194 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.10 2o6rA1 SER 195 H 0.00 0.27 -0.60 -0.55 8.46 7.59 2o6rA1 SER 195 HA -0.01 0.08 0.38 -0.75 4.49 4.19 2o6rA1 SER 195 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2o6rA1 SER 195 HB3 0.00 -0.09 0.06 -0.04 3.93 3.87 2o6rA1 ILE 196 H 0.00 0.32 -0.57 -0.55 8.25 7.45 2o6rA1 ILE 196 HA 0.01 0.10 0.85 -0.75 4.18 4.39 2o6rA1 ILE 196 HB 0.02 0.13 0.08 -0.04 1.89 2.08 2o6rA1 ILE 196 HG12 0.02 -0.00 -0.13 -0.04 1.49 1.34 2o6rA1 ILE 196 HG13 0.02 0.04 -0.20 -0.04 1.21 1.03 2o6rA1 ILE 196 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 2o6rA1 ILE 196 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.83 2o6rA1 ILE 197 H 0.01 0.21 0.10 -0.55 8.25 8.03 2o6rA1 ILE 197 HA 0.01 0.16 0.91 -0.75 4.18 4.50 2o6rA1 ILE 197 HB -0.00 0.06 -0.02 -0.04 1.89 1.88 2o6rA1 ILE 197 HG12 0.01 -0.06 -0.23 -0.04 1.49 1.16 2o6rA1 ILE 197 HG13 0.01 0.10 -0.26 -0.04 1.21 1.02 2o6rA1 ILE 197 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 2o6rA1 ILE 197 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.77 2o6rA1 CYS 198 H 0.02 0.16 0.04 -0.55 8.50 8.16 2o6rA1 CYS 198 HA 0.02 0.17 0.65 -0.75 4.58 4.66 2o6rA1 CYS 198 HB2 0.03 -0.01 0.02 -0.04 2.97 2.97 2o6rA1 CYS 198 HB3 0.03 -0.00 -0.13 -0.04 2.97 2.83 2o6rA1 PRO 199 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2o6rA1 PRO 199 HB2 0.02 -0.03 0.20 -0.04 2.28 2.42 2o6rA1 PRO 199 HB3 0.01 0.05 0.15 -0.04 2.02 2.20 2o6rA1 PRO 199 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 2o6rA1 PRO 199 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2o6rA1 PRO 199 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 2o6rA1 PRO 199 HD3 0.02 0.39 0.30 -0.04 3.65 4.32 2o6rA1 THR 200 H 0.01 0.29 0.15 -0.55 8.28 8.19 2o6rA1 THR 200 HA 0.01 0.23 0.35 -0.75 4.39 4.23 2o6rA1 THR 200 HB 0.02 0.00 -0.00 -0.04 4.32 4.29 2o6rA1 THR 200 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24