============================================================================= 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. PHE 6 1.000 48.043 5.694 7.732 -99.200 -91.000 TYR 11 0.840 46.997 14.401 9.257 -99.200 -91.000 PHE 35 1.000 58.683 2.620 3.846 -99.200 -91.000 TYR 36 0.840 57.294 -1.368 12.641 -99.200 -91.000 HIS 38 0.900 59.023 6.529 8.729 -99.200 -91.000 PHE 46 1.000 43.464 12.567 12.618 -99.200 -91.000 TYR 54 0.840 37.509 15.301 12.637 -99.200 -91.000 TYR 60 0.840 35.526 4.307 17.124 -99.200 -91.000 HIS 71 0.900 41.508 -11.912 9.890 -99.200 -91.000 PHE 73 1.000 50.557 -8.602 8.043 -99.200 -91.000 PHE 80 1.000 50.901 -1.397 11.473 -99.200 -91.000 PHE 84 1.000 49.179 2.510 16.439 -99.200 -91.000 PHE 92 1.000 43.966 4.940 24.943 -99.200 -91.000 TYR 96 0.840 41.073 8.592 28.591 -99.200 -91.000 TRP 113 1.040 42.043 -2.117 21.801 -99.200 -91.000 TRP6 113 1.020 43.314 -0.134 22.043 -99.200 -91.000 PHE 119 1.000 47.513 -2.140 22.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d9oA1 GLU 2 HA -0.06 0.06 0.21 -0.75 4.29 3.76 3d9oA1 GLU 2 HB2 -0.13 -0.14 0.17 -0.04 2.09 1.95 3d9oA1 GLU 2 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 3d9oA1 GLU 2 HG2 -0.04 0.04 0.05 -0.04 2.34 2.34 3d9oA1 GLU 2 HG3 -0.11 -0.00 0.06 -0.04 2.34 2.24 3d9oA1 ALA 3 H -0.06 0.17 0.11 -0.55 8.40 8.08 3d9oA1 ALA 3 HA 0.05 0.10 0.53 -0.75 4.34 4.28 3d9oA1 ALA 3 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 3d9oA1 VAL 4 H -0.14 0.17 -0.22 -0.55 8.24 7.49 3d9oA1 VAL 4 HA 0.15 0.11 0.47 -0.75 4.13 4.11 3d9oA1 VAL 4 HB -0.07 0.07 -0.04 -0.04 2.12 2.04 3d9oA1 VAL 4 HG13 0.17 0.00 -0.10 -0.04 0.97 0.99 3d9oA1 VAL 4 HG23 -0.23 0.01 0.02 -0.04 0.95 0.71 3d9oA1 LYS 5 H -0.04 0.21 -0.18 -0.55 8.42 7.86 3d9oA1 LYS 5 HA 0.01 0.04 0.43 -0.75 4.32 4.04 3d9oA1 LYS 5 HB2 -0.01 0.18 0.12 -0.04 1.87 2.12 3d9oA1 LYS 5 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 3d9oA1 LYS 5 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 3d9oA1 LYS 5 HG3 -0.06 0.01 0.07 -0.04 1.46 1.44 3d9oA1 LYS 5 HD2 -0.04 0.01 0.09 -0.04 1.69 1.72 3d9oA1 LYS 5 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 3d9oA1 LYS 5 HE2 -0.07 0.01 0.03 -0.04 2.99 2.93 3d9oA1 LYS 5 HE3 -0.05 -0.03 0.04 -0.04 2.99 2.91 3d9oA1 THR 6 H 0.04 0.32 -0.35 -0.55 8.28 7.74 3d9oA1 THR 6 HA 0.03 0.06 0.39 -0.75 4.39 4.11 3d9oA1 THR 6 HB 0.08 0.15 0.10 -0.04 4.32 4.60 3d9oA1 THR 6 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3d9oA1 PHE 7 H 0.21 0.39 -0.04 -0.55 8.34 8.35 3d9oA1 PHE 7 HA 0.03 0.03 0.45 -0.75 4.62 4.37 3d9oA1 PHE 7 HB2 0.06 0.13 -0.03 -0.04 3.15 3.27 3d9oA1 PHE 7 HB3 0.06 -0.02 0.13 -0.04 3.06 3.19 3d9oA1 PHE 7 HD2 0.06 0.01 -0.12 -0.04 7.28 7.18 3d9oA1 PHE 7 HE2 0.04 0.05 -0.06 -0.04 7.38 7.36 3d9oA1 PHE 7 HZ 0.03 0.00 -0.08 -0.04 7.32 7.23 3d9oA1 ASN 8 H 0.16 0.66 -0.08 -0.55 8.53 8.72 3d9oA1 ASN 8 HA -0.02 -0.01 0.48 -0.75 4.76 4.45 3d9oA1 ASN 8 HB2 0.04 0.18 0.10 -0.04 2.88 3.15 3d9oA1 ASN 8 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.71 3d9oA1 ASN 8 HD21 0.10 -0.06 -0.07 -0.04 7.03 6.96 3d9oA1 ASN 8 HD22 0.03 0.00 -0.05 -0.04 7.74 7.68 3d9oA1 SER 9 H -0.01 0.34 -0.33 -0.55 8.46 7.92 3d9oA1 SER 9 HA -0.01 0.01 0.41 -0.75 4.49 4.15 3d9oA1 SER 9 HB2 -0.00 0.19 0.20 -0.04 3.95 4.30 3d9oA1 SER 9 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 3d9oA1 GLU 10 H -0.09 0.44 -0.10 -0.55 8.60 8.30 3d9oA1 GLU 10 HA -0.07 0.05 0.40 -0.75 4.29 3.92 3d9oA1 GLU 10 HB2 -0.13 0.06 0.16 -0.04 2.09 2.14 3d9oA1 GLU 10 HB3 -0.09 -0.04 -0.10 -0.04 1.99 1.72 3d9oA1 GLU 10 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 3d9oA1 GLU 10 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 3d9oA1 LEU 11 H -0.46 0.65 -0.00 -0.55 8.37 8.01 3d9oA1 LEU 11 HA -0.45 0.01 0.41 -0.75 4.35 3.56 3d9oA1 LEU 11 HB2 -0.99 -0.04 0.06 -0.04 1.64 0.63 3d9oA1 LEU 11 HB3 -0.50 0.05 0.14 -0.04 1.64 1.29 3d9oA1 LEU 11 HG -1.13 0.04 -0.30 -0.04 1.64 0.21 3d9oA1 LEU 11 HD13 -0.74 -0.01 -0.01 -0.04 0.93 0.13 3d9oA1 LEU 11 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 3d9oA1 TYR 12 H 0.02 0.63 -0.07 -0.55 8.29 8.32 3d9oA1 TYR 12 HA -0.02 0.04 0.44 -0.75 4.56 4.27 3d9oA1 TYR 12 HB2 -0.05 0.17 0.11 -0.04 3.06 3.25 3d9oA1 TYR 12 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.96 3d9oA1 TYR 12 HD2 0.01 0.09 0.06 -0.04 7.15 7.27 3d9oA1 TYR 12 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.84 3d9oA1 SER 13 H -0.05 0.29 -0.54 -0.55 8.46 7.61 3d9oA1 SER 13 HA -0.00 0.03 0.53 -0.75 4.49 4.29 3d9oA1 SER 13 HB2 -0.02 -0.11 0.13 -0.04 3.95 3.92 3d9oA1 SER 13 HB3 -0.02 0.19 0.16 -0.04 3.93 4.22 3d9oA1 LEU 14 H -0.16 0.35 -0.59 -0.55 8.37 7.43 3d9oA1 LEU 14 HA -0.05 0.01 0.35 -0.75 4.35 3.91 3d9oA1 LEU 14 HB2 -0.25 0.13 0.12 -0.04 1.64 1.60 3d9oA1 LEU 14 HB3 -0.11 -0.10 0.09 -0.04 1.64 1.49 3d9oA1 LEU 14 HG -0.25 0.16 0.10 -0.04 1.64 1.62 3d9oA1 LEU 14 HD13 -0.28 -0.04 -0.02 -0.04 0.93 0.55 3d9oA1 LEU 14 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 3d9oA1 ASP 16 HA 0.05 -0.09 0.15 -0.75 4.63 3.99 3d9oA1 ASP 16 HB2 0.02 0.14 0.03 -0.04 2.71 2.85 3d9oA1 ASP 16 HB3 0.02 -0.09 0.06 -0.04 2.70 2.66 3d9oA1 LYS 18 HA 0.01 -0.06 0.27 -0.75 4.32 3.79 3d9oA1 LYS 18 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 3d9oA1 LYS 18 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 3d9oA1 LYS 18 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 3d9oA1 LYS 18 HG3 -0.02 0.19 -0.06 -0.04 1.46 1.53 3d9oA1 LYS 18 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 3d9oA1 LYS 18 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 3d9oA1 LYS 18 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3d9oA1 LYS 18 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 3d9oA1 PRO 19 HA 0.05 -0.04 0.11 -0.51 4.44 4.05 3d9oA1 PRO 19 HB2 -0.06 -0.02 0.01 -0.04 2.28 2.18 3d9oA1 PRO 19 HB3 0.01 -0.10 0.12 -0.04 2.02 2.01 3d9oA1 PRO 19 HG2 -0.27 0.10 0.05 -0.04 2.03 1.86 3d9oA1 PRO 19 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 3d9oA1 PRO 19 HD2 -0.14 0.00 0.17 -0.04 3.68 3.67 3d9oA1 PRO 19 HD3 -0.02 0.21 0.16 -0.04 3.65 3.95 3d9oA1 PRO 20 HA 0.06 -0.04 0.38 -0.51 4.44 4.34 3d9oA1 PRO 20 HB2 0.05 0.08 -0.05 -0.04 2.28 2.32 3d9oA1 PRO 20 HB3 0.07 -0.02 0.10 -0.04 2.02 2.12 3d9oA1 PRO 20 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 3d9oA1 PRO 20 HG3 0.02 -0.02 0.08 -0.04 2.03 2.07 3d9oA1 PRO 20 HD2 0.01 0.16 0.25 -0.04 3.68 4.06 3d9oA1 PRO 20 HD3 0.01 0.02 0.25 -0.04 3.65 3.89 3d9oA1 ILE 21 H 0.10 0.06 0.14 -0.55 8.25 8.01 3d9oA1 ILE 21 HA 0.06 0.19 0.61 -0.75 4.18 4.28 3d9oA1 ILE 21 HB 0.10 -0.05 0.08 -0.04 1.89 1.97 3d9oA1 ILE 21 HG12 0.12 -0.11 0.10 -0.04 1.49 1.55 3d9oA1 ILE 21 HG13 0.09 0.03 0.04 -0.04 1.21 1.33 3d9oA1 ILE 21 HG23 0.03 0.06 -0.05 -0.04 0.93 0.94 3d9oA1 ILE 21 HD13 0.14 0.05 -0.08 -0.04 0.88 0.95 3d9oA1 SER 22 H 0.03 0.16 0.15 -0.55 8.46 8.25 3d9oA1 SER 22 HA 0.01 0.08 0.41 -0.75 4.49 4.24 3d9oA1 SER 22 HB2 0.01 -0.04 0.11 -0.04 3.95 4.00 3d9oA1 SER 22 HB3 0.02 0.16 0.14 -0.04 3.93 4.21 3d9oA1 LYS 23 H 0.00 0.14 0.17 -0.55 8.42 8.18 3d9oA1 LYS 23 HA -0.01 0.14 0.42 -0.75 4.32 4.12 3d9oA1 LYS 23 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 3d9oA1 LYS 23 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 3d9oA1 LYS 23 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 3d9oA1 LYS 23 HG3 -0.02 0.02 0.09 -0.04 1.46 1.50 3d9oA1 LYS 23 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 3d9oA1 LYS 23 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 3d9oA1 LYS 23 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 3d9oA1 LYS 23 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3d9oA1 ALA 24 H 0.00 0.01 -0.14 -0.55 8.40 7.72 3d9oA1 ALA 24 HA 0.00 0.07 0.35 -0.75 4.34 4.01 3d9oA1 ALA 24 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3d9oA1 LYS 25 H 0.01 0.06 -0.35 -0.55 8.42 7.58 3d9oA1 LYS 25 HA -0.00 0.04 0.31 -0.75 4.32 3.92 3d9oA1 LYS 25 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 3d9oA1 LYS 25 HB3 0.01 0.08 0.07 -0.04 1.79 1.90 3d9oA1 LYS 25 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 3d9oA1 LYS 25 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 3d9oA1 LYS 25 HD2 -0.06 0.15 -0.04 -0.04 1.69 1.70 3d9oA1 LYS 25 HD3 -0.03 -0.14 0.05 -0.04 1.68 1.52 3d9oA1 LYS 25 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.82 3d9oA1 LYS 25 HE3 -0.02 0.13 -0.09 -0.04 2.99 2.96 3d9oA1 THR 27 HA 0.02 -0.11 0.33 -0.75 4.39 3.88 3d9oA1 THR 27 HB 0.01 0.12 0.08 -0.04 4.32 4.49 3d9oA1 THR 27 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 3d9oA1 GLN 28 H 0.01 0.62 -0.68 -0.55 8.47 7.87 3d9oA1 GLN 28 HA 0.03 -0.05 0.50 -0.75 4.36 4.09 3d9oA1 GLN 28 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 3d9oA1 GLN 28 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 3d9oA1 GLN 28 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3d9oA1 GLN 28 HG3 0.02 -0.07 0.02 -0.04 2.39 2.33 3d9oA1 GLN 28 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 3d9oA1 GLN 28 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 3d9oA1 ILE 29 H 0.02 0.72 0.25 -0.55 8.25 8.68 3d9oA1 ILE 29 HA 0.06 0.01 0.47 -0.75 4.18 3.97 3d9oA1 ILE 29 HB 0.02 0.02 -0.03 -0.04 1.89 1.86 3d9oA1 ILE 29 HG12 -0.16 -0.09 -0.28 -0.04 1.49 0.92 3d9oA1 ILE 29 HG13 -0.05 0.14 0.01 -0.04 1.21 1.27 3d9oA1 ILE 29 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 3d9oA1 ILE 29 HD13 -0.12 0.01 -0.06 -0.04 0.88 0.67 3d9oA1 THR 30 H 0.06 0.22 -0.26 -0.55 8.28 7.75 3d9oA1 THR 30 HA 0.06 0.01 0.27 -0.75 4.39 3.97 3d9oA1 THR 30 HB 0.03 0.13 0.11 -0.04 4.32 4.56 3d9oA1 THR 30 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 3d9oA1 LYS 31 H 0.06 0.77 -0.04 -0.55 8.42 8.65 3d9oA1 LYS 31 HA 0.06 -0.01 0.44 -0.75 4.32 4.06 3d9oA1 LYS 31 HB2 0.05 0.11 0.14 -0.04 1.87 2.13 3d9oA1 LYS 31 HB3 0.05 -0.06 0.00 -0.04 1.79 1.75 3d9oA1 LYS 31 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 3d9oA1 LYS 31 HG3 0.03 0.17 0.06 -0.04 1.46 1.69 3d9oA1 LYS 31 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 3d9oA1 LYS 31 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 3d9oA1 LYS 31 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3d9oA1 LYS 31 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3d9oA1 ALA 32 H 0.12 0.58 -0.19 -0.55 8.40 8.37 3d9oA1 ALA 32 HA 0.13 -0.02 0.47 -0.75 4.34 4.16 3d9oA1 ALA 32 HB3 0.25 0.03 0.09 -0.04 1.41 1.74 3d9oA1 ALA 33 H 0.12 0.48 -0.30 -0.55 8.40 8.15 3d9oA1 ALA 33 HA -0.40 0.00 0.53 -0.75 4.34 3.72 3d9oA1 ALA 33 HB3 -0.35 0.03 0.07 -0.04 1.41 1.12 3d9oA1 ILE 34 H 0.04 0.61 0.02 -0.55 8.25 8.37 3d9oA1 ILE 34 HA 0.26 -0.02 0.33 -0.75 4.18 3.99 3d9oA1 ILE 34 HB 0.12 0.10 0.14 -0.04 1.89 2.20 3d9oA1 ILE 34 HG12 0.04 0.25 0.09 -0.04 1.49 1.82 3d9oA1 ILE 34 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.19 3d9oA1 ILE 34 HG23 0.33 -0.01 -0.06 -0.04 0.93 1.14 3d9oA1 ILE 34 HD13 0.23 -0.01 -0.02 -0.04 0.88 1.04 3d9oA1 LYS 35 H 0.10 0.56 -0.23 -0.55 8.42 8.30 3d9oA1 LYS 35 HA 0.11 0.05 0.57 -0.75 4.32 4.29 3d9oA1 LYS 35 HB2 0.10 0.14 0.14 -0.04 1.87 2.21 3d9oA1 LYS 35 HB3 0.10 -0.08 -0.02 -0.04 1.79 1.75 3d9oA1 LYS 35 HG2 0.08 -0.04 0.06 -0.04 1.46 1.51 3d9oA1 LYS 35 HG3 0.08 0.09 0.01 -0.04 1.46 1.59 3d9oA1 LYS 35 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 3d9oA1 LYS 35 HD3 0.07 -0.05 0.01 -0.04 1.68 1.66 3d9oA1 LYS 35 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3d9oA1 LYS 35 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 3d9oA1 ALA 36 H 0.11 0.40 -0.45 -0.55 8.40 7.91 3d9oA1 ALA 36 HA 0.21 0.02 0.54 -0.75 4.34 4.35 3d9oA1 ALA 36 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 3d9oA1 ILE 37 H 0.10 0.37 -0.80 -0.55 8.25 7.37 3d9oA1 ILE 37 HA 0.06 0.00 0.22 -0.75 4.18 3.71 3d9oA1 ILE 37 HB 0.06 0.26 0.14 -0.04 1.89 2.31 3d9oA1 ILE 37 HG12 -0.39 -0.05 0.00 -0.04 1.49 1.01 3d9oA1 ILE 37 HG13 -0.38 -0.08 0.07 -0.04 1.21 0.78 3d9oA1 ILE 37 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.81 3d9oA1 ILE 37 HD13 -0.80 0.01 0.03 -0.04 0.88 0.08 3d9oA1 LYS 38 H -0.08 0.19 -0.22 -0.55 8.42 7.75 3d9oA1 LYS 38 HA -0.22 0.07 0.48 -0.75 4.32 3.89 3d9oA1 LYS 38 HB2 -0.25 0.04 0.11 -0.04 1.87 1.74 3d9oA1 LYS 38 HB3 -0.70 -0.03 0.02 -0.04 1.79 1.05 3d9oA1 LYS 38 HG2 -0.94 -0.01 -0.06 -0.04 1.46 0.40 3d9oA1 LYS 38 HG3 -0.34 0.01 0.09 -0.04 1.46 1.18 3d9oA1 LYS 38 HD2 -0.19 0.02 0.03 -0.04 1.69 1.51 3d9oA1 LYS 38 HD3 -0.38 -0.02 0.01 -0.04 1.68 1.25 3d9oA1 LYS 38 HE2 -0.28 -0.02 -0.00 -0.04 2.99 2.65 3d9oA1 LYS 38 HE3 -0.20 0.01 0.02 -0.04 2.99 2.78 3d9oA1 PHE 39 H 0.02 0.50 -0.33 -0.55 8.34 7.97 3d9oA1 PHE 39 HA -0.05 0.16 0.83 -0.75 4.62 4.80 3d9oA1 PHE 39 HB2 -0.06 0.06 0.15 -0.04 3.15 3.26 3d9oA1 PHE 39 HB3 -0.25 -0.08 0.19 -0.04 3.06 2.88 3d9oA1 PHE 39 HD2 -0.15 0.03 0.01 -0.04 7.28 7.13 3d9oA1 PHE 39 HE2 -0.06 0.02 0.01 -0.04 7.38 7.30 3d9oA1 PHE 39 HZ -0.05 0.03 0.01 -0.04 7.32 7.27 3d9oA1 TYR 40 H 0.16 0.55 -0.27 -0.55 8.29 8.17 3d9oA1 TYR 40 HA -0.01 0.05 0.25 -0.75 4.56 4.10 3d9oA1 TYR 40 HB2 -0.98 -0.07 0.01 -0.04 3.06 1.98 3d9oA1 TYR 40 HB3 -0.56 0.22 0.16 -0.04 2.98 2.76 3d9oA1 TYR 40 HD2 -0.31 0.11 -0.07 -0.04 7.15 6.84 3d9oA1 TYR 40 HE2 -0.16 0.03 0.02 -0.04 6.85 6.69 3d9oA1 LYS 41 H -0.70 0.15 -0.27 -0.55 8.42 7.05 3d9oA1 LYS 41 HA -0.35 0.08 0.42 -0.75 4.32 3.72 3d9oA1 LYS 41 HB2 -0.21 -0.00 0.03 -0.04 1.87 1.65 3d9oA1 LYS 41 HB3 -0.27 0.03 0.02 -0.04 1.79 1.53 3d9oA1 LYS 41 HG2 -0.57 0.03 0.03 -0.04 1.46 0.91 3d9oA1 LYS 41 HG3 -1.43 -0.02 0.04 -0.04 1.46 0.01 3d9oA1 LYS 41 HD2 -0.23 0.01 0.02 -0.04 1.69 1.45 3d9oA1 LYS 41 HD3 -0.20 0.01 0.01 -0.04 1.68 1.46 3d9oA1 LYS 41 HE2 -0.13 0.01 0.01 -0.04 2.99 2.84 3d9oA1 LYS 41 HE3 -0.22 0.02 0.02 -0.04 2.99 2.76 3d9oA1 HIS 42 H 0.23 0.31 -0.16 -0.55 8.41 8.25 3d9oA1 HIS 42 HA 0.00 0.06 0.56 -0.75 4.63 4.49 3d9oA1 HIS 42 HB2 0.06 0.16 0.16 -0.04 3.26 3.60 3d9oA1 HIS 42 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 3d9oA1 HIS 42 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 3d9oA1 HIS 42 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 3d9oA1 VAL 43 H 0.12 0.41 -0.09 -0.55 8.24 8.12 3d9oA1 VAL 43 HA 0.03 0.03 0.44 -0.75 4.13 3.87 3d9oA1 VAL 43 HB 0.19 0.11 0.09 -0.04 2.12 2.47 3d9oA1 VAL 43 HG13 -0.62 -0.01 -0.13 -0.04 0.97 0.17 3d9oA1 VAL 43 HG23 -0.09 0.05 -0.06 -0.04 0.95 0.81 3d9oA1 VAL 44 H -0.02 0.59 -0.13 -0.55 8.24 8.13 3d9oA1 VAL 44 HA -0.18 0.02 0.37 -0.75 4.13 3.58 3d9oA1 VAL 44 HB -0.18 0.07 0.11 -0.04 2.12 2.08 3d9oA1 VAL 44 HG13 -0.20 0.00 -0.23 -0.04 0.97 0.50 3d9oA1 VAL 44 HG23 -0.75 0.01 -0.02 -0.04 0.95 0.15 3d9oA1 GLN 45 H -0.01 0.49 -0.15 -0.55 8.47 8.26 3d9oA1 GLN 45 HA 0.06 -0.01 0.37 -0.75 4.36 4.02 3d9oA1 GLN 45 HB2 -0.06 0.10 0.17 -0.04 2.15 2.31 3d9oA1 GLN 45 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 3d9oA1 GLN 45 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.23 3d9oA1 GLN 45 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 3d9oA1 GLN 45 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 3d9oA1 GLN 45 HE22 0.02 0.00 -0.07 -0.04 7.69 7.61 3d9oA1 SER 46 H 0.16 0.54 -0.24 -0.55 8.46 8.37 3d9oA1 SER 46 HA 0.22 0.00 0.42 -0.75 4.49 4.38 3d9oA1 SER 46 HB2 0.26 0.05 0.10 -0.04 3.95 4.32 3d9oA1 SER 46 HB3 0.42 0.12 0.11 -0.04 3.93 4.55 3d9oA1 VAL 47 H 0.30 0.50 -0.11 -0.55 8.24 8.38 3d9oA1 VAL 47 HA 0.18 0.04 0.44 -0.75 4.13 4.04 3d9oA1 VAL 47 HB 0.50 0.11 0.14 -0.04 2.12 2.82 3d9oA1 VAL 47 HG13 0.20 -0.02 -0.12 -0.04 0.97 1.00 3d9oA1 VAL 47 HG23 0.43 0.03 -0.01 -0.04 0.95 1.36 3d9oA1 GLU 48 H 0.25 0.54 -0.15 -0.55 8.60 8.69 3d9oA1 GLU 48 HA 0.17 0.01 0.44 -0.75 4.29 4.16 3d9oA1 GLU 48 HB2 0.14 0.13 0.16 -0.04 2.09 2.48 3d9oA1 GLU 48 HB3 0.13 -0.05 -0.01 -0.04 1.99 2.02 3d9oA1 GLU 48 HG2 0.24 -0.05 -0.01 -0.04 2.34 2.48 3d9oA1 GLU 48 HG3 0.34 0.13 0.03 -0.04 2.34 2.80 3d9oA1 LYS 49 H 0.16 0.62 -0.05 -0.55 8.42 8.60 3d9oA1 LYS 49 HA 0.10 0.01 0.50 -0.75 4.32 4.16 3d9oA1 LYS 49 HB2 0.19 0.10 0.14 -0.04 1.87 2.26 3d9oA1 LYS 49 HB3 0.15 -0.03 0.01 -0.04 1.79 1.88 3d9oA1 LYS 49 HG2 0.08 -0.05 0.02 -0.04 1.46 1.47 3d9oA1 LYS 49 HG3 0.10 0.15 0.06 -0.04 1.46 1.72 3d9oA1 LYS 49 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 3d9oA1 LYS 49 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 3d9oA1 LYS 49 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 3d9oA1 LYS 49 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 3d9oA1 PHE 50 H 0.26 0.48 -0.26 -0.55 8.34 8.27 3d9oA1 PHE 50 HA -0.05 0.01 0.39 -0.75 4.62 4.22 3d9oA1 PHE 50 HB2 -0.39 0.00 0.08 -0.04 3.15 2.80 3d9oA1 PHE 50 HB3 -0.11 0.13 0.19 -0.04 3.06 3.22 3d9oA1 PHE 50 HD2 -0.83 -0.00 -0.11 -0.04 7.28 6.30 3d9oA1 PHE 50 HE2 -0.30 0.04 -0.03 -0.04 7.38 7.05 3d9oA1 PHE 50 HZ -0.40 -0.02 -0.01 -0.04 7.32 6.85 3d9oA1 ILE 51 H 0.17 0.49 -0.14 -0.55 8.25 8.23 3d9oA1 ILE 51 HA -0.07 0.02 0.35 -0.75 4.18 3.73 3d9oA1 ILE 51 HB 0.07 0.06 0.17 -0.04 1.89 2.14 3d9oA1 ILE 51 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 3d9oA1 ILE 51 HG13 0.20 0.04 0.03 -0.04 1.21 1.45 3d9oA1 ILE 51 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.68 3d9oA1 ILE 51 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 3d9oA1 GLN 52 H 0.03 0.45 -0.21 -0.55 8.47 8.20 3d9oA1 GLN 52 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 3d9oA1 GLN 52 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 3d9oA1 GLN 52 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 3d9oA1 GLN 52 HG2 0.01 0.04 -0.11 -0.04 2.40 2.30 3d9oA1 GLN 52 HG3 0.02 -0.05 0.02 -0.04 2.39 2.33 3d9oA1 GLN 52 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3d9oA1 GLN 52 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 3d9oA1 LYS 53 H -0.06 0.37 -0.26 -0.55 8.42 7.92 3d9oA1 LYS 53 HA -0.03 0.11 0.49 -0.75 4.32 4.13 3d9oA1 LYS 53 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 3d9oA1 LYS 53 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 3d9oA1 LYS 53 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 3d9oA1 LYS 53 HG3 0.04 0.11 0.03 -0.04 1.46 1.60 3d9oA1 LYS 53 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 3d9oA1 LYS 53 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3d9oA1 LYS 53 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3d9oA1 LYS 53 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3d9oA1 CYS 54 H -0.26 0.38 -0.12 -0.55 8.50 7.95 3d9oA1 CYS 54 HA -0.22 -0.03 0.42 -0.75 4.58 4.00 3d9oA1 CYS 54 HB2 -0.45 -0.15 0.08 -0.04 2.97 2.40 3d9oA1 CYS 54 HB3 -1.16 0.11 0.10 -0.04 2.97 1.98 3d9oA1 LYS 55 H 0.03 0.05 0.15 -0.55 8.42 8.09 3d9oA1 LYS 55 HA -0.02 0.19 0.51 -0.75 4.32 4.24 3d9oA1 LYS 55 HB2 0.12 -0.05 0.11 -0.04 1.87 2.00 3d9oA1 LYS 55 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 3d9oA1 LYS 55 HG2 0.01 0.05 0.08 -0.04 1.46 1.55 3d9oA1 LYS 55 HG3 0.05 0.02 0.11 -0.04 1.46 1.60 3d9oA1 LYS 55 HD2 0.13 0.01 0.03 -0.04 1.69 1.82 3d9oA1 LYS 55 HD3 0.03 -0.02 0.04 -0.04 1.68 1.68 3d9oA1 LYS 55 HE2 0.06 0.03 0.02 -0.04 2.99 3.07 3d9oA1 LYS 55 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 3d9oA1 PRO 56 HA -0.06 0.21 0.35 -0.51 4.44 4.43 3d9oA1 PRO 56 HB2 -0.06 -0.08 0.08 -0.04 2.28 2.17 3d9oA1 PRO 56 HB3 -0.05 0.17 0.17 -0.04 2.02 2.27 3d9oA1 PRO 56 HG2 -0.04 -0.03 0.12 -0.04 2.03 2.04 3d9oA1 PRO 56 HG3 -0.03 0.19 0.15 -0.04 2.03 2.29 3d9oA1 PRO 56 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 3d9oA1 PRO 56 HD3 -0.03 0.20 0.26 -0.04 3.65 4.03 3d9oA1 GLU 57 H -0.15 0.10 -0.28 -0.55 8.60 7.72 3d9oA1 GLU 57 HA -0.17 0.04 0.47 -0.75 4.29 3.88 3d9oA1 GLU 57 HB2 -0.32 0.04 0.12 -0.04 2.09 1.88 3d9oA1 GLU 57 HB3 -0.21 -0.03 0.10 -0.04 1.99 1.81 3d9oA1 GLU 57 HG2 -0.93 0.04 -0.13 -0.04 2.34 1.27 3d9oA1 GLU 57 HG3 -0.70 0.08 -0.04 -0.04 2.34 1.64 3d9oA1 TYR 58 H -0.09 0.56 -0.29 -0.55 8.29 7.93 3d9oA1 TYR 58 HA -0.02 0.15 0.86 -0.75 4.56 4.79 3d9oA1 TYR 58 HB2 -0.17 0.10 0.01 -0.04 3.06 2.97 3d9oA1 TYR 58 HB3 0.09 -0.04 0.10 -0.04 2.98 3.10 3d9oA1 TYR 58 HD2 -0.01 -0.09 0.03 -0.04 7.15 7.04 3d9oA1 TYR 58 HE2 0.01 0.06 0.00 -0.04 6.85 6.88 3d9oA1 LYS 59 H -0.06 0.38 -0.21 -0.55 8.42 7.97 3d9oA1 LYS 59 HA -0.07 0.10 0.44 -0.75 4.32 4.03 3d9oA1 LYS 59 HB2 -0.12 -0.06 0.18 -0.04 1.87 1.83 3d9oA1 LYS 59 HB3 -0.15 -0.03 0.09 -0.04 1.79 1.67 3d9oA1 LYS 59 HG2 -0.08 0.01 0.04 -0.04 1.46 1.39 3d9oA1 LYS 59 HG3 -0.08 0.04 -0.13 -0.04 1.46 1.24 3d9oA1 LYS 59 HD2 -0.10 -0.08 -0.16 -0.04 1.69 1.31 3d9oA1 LYS 59 HD3 -0.10 -0.07 -0.16 -0.04 1.68 1.31 3d9oA1 LYS 59 HE2 -0.06 -0.12 -0.23 -0.04 2.99 2.54 3d9oA1 LYS 59 HE3 -0.05 0.08 -0.08 -0.04 2.99 2.90 3d9oA1 VAL 60 H -0.16 0.20 -0.06 -0.55 8.24 7.67 3d9oA1 VAL 60 HA -0.35 0.03 0.47 -0.75 4.13 3.52 3d9oA1 VAL 60 HB -0.25 0.09 0.11 -0.04 2.12 2.03 3d9oA1 VAL 60 HG13 -0.73 -0.01 -0.13 -0.04 0.97 0.06 3d9oA1 VAL 60 HG23 -0.20 0.00 0.03 -0.04 0.95 0.75 3d9oA1 PRO 61 HA -0.02 -0.01 0.56 -0.51 4.44 4.45 3d9oA1 PRO 61 HB2 0.22 0.19 0.07 -0.04 2.28 2.73 3d9oA1 PRO 61 HB3 0.14 0.01 0.09 -0.04 2.02 2.22 3d9oA1 PRO 61 HG2 0.11 0.17 0.18 -0.04 2.03 2.45 3d9oA1 PRO 61 HG3 0.03 -0.08 0.12 -0.04 2.03 2.06 3d9oA1 PRO 61 HD2 -0.06 -0.02 -0.21 -0.04 3.68 3.35 3d9oA1 PRO 61 HD3 -0.16 0.07 0.09 -0.04 3.65 3.60 3d9oA1 GLY 62 H 0.06 0.64 -0.34 -0.55 8.43 8.24 3d9oA1 GLY 62 HA2 0.08 -0.01 0.40 -0.51 4.01 3.97 3d9oA1 GLY 62 HA3 0.14 0.14 0.31 -0.51 4.01 4.09 3d9oA1 LEU 63 H -0.15 0.54 -0.05 -0.55 8.37 8.16 3d9oA1 LEU 63 HA -0.09 -0.01 0.48 -0.75 4.35 3.97 3d9oA1 LEU 63 HB2 -0.35 0.04 0.09 -0.04 1.64 1.37 3d9oA1 LEU 63 HB3 -0.31 0.14 0.18 -0.04 1.64 1.61 3d9oA1 LEU 63 HG -0.12 -0.03 -0.22 -0.04 1.64 1.22 3d9oA1 LEU 63 HD13 -0.28 -0.03 0.01 -0.04 0.93 0.58 3d9oA1 LEU 63 HD23 -0.35 0.01 -0.01 -0.04 0.89 0.50 3d9oA1 TYR 64 H -0.10 0.67 -0.09 -0.55 8.29 8.21 3d9oA1 TYR 64 HA 0.00 -0.05 0.46 -0.75 4.56 4.22 3d9oA1 TYR 64 HB2 -0.00 0.15 0.16 -0.04 3.06 3.33 3d9oA1 TYR 64 HB3 0.00 -0.05 0.02 -0.04 2.98 2.92 3d9oA1 TYR 64 HD2 -0.03 -0.04 -0.05 -0.04 7.15 6.99 3d9oA1 TYR 64 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 3d9oA1 VAL 65 H 0.08 0.50 -0.37 -0.55 8.24 7.89 3d9oA1 VAL 65 HA 0.07 -0.00 0.46 -0.75 4.13 3.90 3d9oA1 VAL 65 HB 0.01 0.25 0.16 -0.04 2.12 2.49 3d9oA1 VAL 65 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.84 3d9oA1 VAL 65 HG23 -0.08 0.07 0.00 -0.04 0.95 0.90 3d9oA1 ILE 66 H 0.01 0.46 -0.06 -0.55 8.25 8.11 3d9oA1 ILE 66 HA -0.27 -0.02 0.44 -0.75 4.18 3.58 3d9oA1 ILE 66 HB 0.07 0.14 0.16 -0.04 1.89 2.22 3d9oA1 ILE 66 HG12 -0.79 -0.07 0.00 -0.04 1.49 0.59 3d9oA1 ILE 66 HG13 -0.11 0.20 0.08 -0.04 1.21 1.34 3d9oA1 ILE 66 HG23 -0.45 -0.02 -0.15 -0.04 0.93 0.27 3d9oA1 ILE 66 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.68 3d9oA1 ASP 67 H 0.24 0.71 -0.10 -0.55 8.40 8.71 3d9oA1 ASP 67 HA 0.57 -0.03 0.32 -0.75 4.63 4.73 3d9oA1 ASP 67 HB2 0.32 0.03 0.07 -0.04 2.71 3.09 3d9oA1 ASP 67 HB3 0.21 0.11 0.15 -0.04 2.70 3.13 3d9oA1 SER 68 H 0.12 0.76 -0.12 -0.55 8.46 8.67 3d9oA1 SER 68 HA 0.06 -0.02 0.37 -0.75 4.49 4.14 3d9oA1 SER 68 HB2 0.04 0.08 0.12 -0.04 3.95 4.14 3d9oA1 SER 68 HB3 0.06 0.07 0.13 -0.04 3.93 4.14 3d9oA1 ILE 69 H 0.05 0.62 -0.22 -0.55 8.25 8.15 3d9oA1 ILE 69 HA -0.05 -0.00 0.39 -0.75 4.18 3.77 3d9oA1 ILE 69 HB 0.04 0.14 0.17 -0.04 1.89 2.20 3d9oA1 ILE 69 HG12 -0.11 -0.06 0.02 -0.04 1.49 1.29 3d9oA1 ILE 69 HG13 0.04 0.12 0.03 -0.04 1.21 1.36 3d9oA1 ILE 69 HG23 -0.61 -0.04 -0.18 -0.04 0.93 0.06 3d9oA1 ILE 69 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 3d9oA1 VAL 70 H 0.06 0.77 -0.00 -0.55 8.24 8.52 3d9oA1 VAL 70 HA 0.10 -0.12 0.39 -0.75 4.13 3.76 3d9oA1 VAL 70 HB -0.03 0.15 0.09 -0.04 2.12 2.29 3d9oA1 VAL 70 HG13 -0.29 -0.02 -0.09 -0.04 0.97 0.53 3d9oA1 VAL 70 HG23 0.17 -0.03 -0.10 -0.04 0.95 0.95 3d9oA1 ARG 71 H 0.07 0.68 -0.13 -0.55 8.46 8.54 3d9oA1 ARG 71 HA 0.04 0.01 0.39 -0.75 4.34 4.02 3d9oA1 ARG 71 HB2 0.07 0.15 0.14 -0.04 1.90 2.22 3d9oA1 ARG 71 HB3 0.05 -0.05 -0.00 -0.04 1.80 1.76 3d9oA1 ARG 71 HG2 0.09 -0.04 0.01 -0.04 1.67 1.69 3d9oA1 ARG 71 HG3 0.16 0.02 0.05 -0.04 1.67 1.86 3d9oA1 ARG 71 HD2 0.19 -0.03 -0.05 -0.04 3.22 3.28 3d9oA1 ARG 71 HD3 0.18 -0.01 -0.09 -0.04 3.22 3.27 3d9oA1 GLN 72 H 0.05 0.61 -0.09 -0.55 8.47 8.50 3d9oA1 GLN 72 HA 0.07 0.01 0.47 -0.75 4.36 4.16 3d9oA1 GLN 72 HB2 0.03 0.05 0.15 -0.04 2.15 2.33 3d9oA1 GLN 72 HB3 0.05 0.08 0.16 -0.04 2.02 2.27 3d9oA1 GLN 72 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.34 3d9oA1 GLN 72 HG3 0.07 -0.03 -0.16 -0.04 2.39 2.23 3d9oA1 GLN 72 HE21 0.11 0.01 0.00 -0.04 6.97 7.05 3d9oA1 GLN 72 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 3d9oA1 SER 73 H 0.11 0.62 -0.12 -0.55 8.46 8.53 3d9oA1 SER 73 HA 0.41 0.01 0.42 -0.75 4.49 4.58 3d9oA1 SER 73 HB2 0.33 0.05 0.13 -0.04 3.95 4.42 3d9oA1 SER 73 HB3 0.24 0.07 0.20 -0.04 3.93 4.39 3d9oA1 ARG 74 H 0.10 0.65 -0.08 -0.55 8.46 8.58 3d9oA1 ARG 74 HA 0.07 0.09 0.26 -0.75 4.34 4.00 3d9oA1 ARG 74 HB2 0.03 0.13 0.17 -0.04 1.90 2.19 3d9oA1 ARG 74 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 3d9oA1 ARG 74 HG2 -0.04 0.01 0.12 -0.04 1.67 1.72 3d9oA1 ARG 74 HG3 -0.01 -0.03 0.12 -0.04 1.67 1.70 3d9oA1 ARG 74 HD2 -0.21 0.02 0.06 -0.04 3.22 3.04 3d9oA1 ARG 74 HD3 -0.11 -0.03 -0.10 -0.04 3.22 2.94 3d9oA1 HIS 75 H 0.14 0.57 -0.13 -0.55 8.41 8.45 3d9oA1 HIS 75 HA -0.01 -0.01 0.50 -0.75 4.63 4.35 3d9oA1 HIS 75 HB2 -0.00 0.01 0.12 -0.04 3.26 3.35 3d9oA1 HIS 75 HB3 -0.01 0.10 0.19 -0.04 3.20 3.43 3d9oA1 HIS 75 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 3d9oA1 HIS 75 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 3d9oA1 GLN 76 H 0.01 0.64 -0.04 -0.55 8.47 8.54 3d9oA1 GLN 76 HA -0.32 0.02 0.40 -0.75 4.36 3.71 3d9oA1 GLN 76 HB2 -0.15 0.05 0.12 -0.04 2.15 2.13 3d9oA1 GLN 76 HB3 -0.61 -0.01 0.13 -0.04 2.02 1.49 3d9oA1 GLN 76 HG2 -1.14 -0.01 -0.08 -0.04 2.40 1.13 3d9oA1 GLN 76 HG3 -0.36 -0.03 0.06 -0.04 2.39 2.02 3d9oA1 GLN 76 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 3d9oA1 GLN 76 HE22 -0.26 -0.00 -0.02 -0.04 7.69 7.36 3d9oA1 PHE 77 H 0.05 0.64 0.00 -0.55 8.34 8.48 3d9oA1 PHE 77 HA -0.04 0.15 0.78 -0.75 4.62 4.75 3d9oA1 PHE 77 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.13 3d9oA1 PHE 77 HB3 -0.05 -0.05 0.01 -0.04 3.06 2.94 3d9oA1 PHE 77 HD2 0.01 0.06 0.07 -0.04 7.28 7.38 3d9oA1 PHE 77 HE2 0.04 -0.03 0.01 -0.04 7.38 7.36 3d9oA1 PHE 77 HZ 0.04 0.04 0.01 -0.04 7.32 7.37 3d9oA1 GLY 78 H 0.02 0.35 -0.18 -0.55 8.43 8.07 3d9oA1 GLY 78 HA2 -0.01 0.06 0.42 -0.51 4.01 3.97 3d9oA1 GLY 78 HA3 0.01 0.08 0.82 -0.51 4.01 4.41 3d9oA1 GLN 79 H -0.01 0.16 0.19 -0.55 8.47 8.27 3d9oA1 GLN 79 HA -0.02 0.06 0.49 -0.75 4.36 4.14 3d9oA1 GLN 79 HB2 -0.02 -0.06 0.14 -0.04 2.15 2.17 3d9oA1 GLN 79 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 3d9oA1 GLN 79 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 3d9oA1 GLN 79 HG3 -0.00 -0.04 0.13 -0.04 2.39 2.43 3d9oA1 GLN 79 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 3d9oA1 GLN 79 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 3d9oA1 GLU 80 H -0.02 0.04 -0.08 -0.55 8.60 8.00 3d9oA1 GLU 80 HA -0.04 0.16 0.48 -0.75 4.29 4.14 3d9oA1 GLU 80 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 3d9oA1 GLU 80 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 3d9oA1 GLU 80 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 3d9oA1 GLU 80 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 3d9oA1 LYS 81 H -0.01 0.10 -0.45 -0.55 8.42 7.50 3d9oA1 LYS 81 HA -0.07 0.16 0.72 -0.75 4.32 4.38 3d9oA1 LYS 81 HB2 0.03 0.31 -0.02 -0.04 1.87 2.14 3d9oA1 LYS 81 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 3d9oA1 LYS 81 HG2 -0.02 -0.14 -0.15 -0.04 1.46 1.10 3d9oA1 LYS 81 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 3d9oA1 LYS 81 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 3d9oA1 LYS 81 HD3 -0.05 0.05 -0.04 -0.04 1.68 1.60 3d9oA1 LYS 81 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.85 3d9oA1 LYS 81 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 3d9oA1 ASP 82 H -0.02 0.32 -0.25 -0.55 8.40 7.90 3d9oA1 ASP 82 HA -0.07 -0.05 0.44 -0.75 4.63 4.19 3d9oA1 ASP 82 HB2 0.07 0.07 -0.14 -0.04 2.71 2.66 3d9oA1 ASP 82 HB3 -0.03 0.23 0.12 -0.04 2.70 2.99 3d9oA1 VAL 83 H -0.34 0.10 0.21 -0.55 8.24 7.67 3d9oA1 VAL 83 HA -0.34 0.24 0.74 -0.75 4.13 4.01 3d9oA1 VAL 83 HB -1.38 -0.05 0.09 -0.04 2.12 0.74 3d9oA1 VAL 83 HG13 -0.58 0.05 0.04 -0.04 0.97 0.44 3d9oA1 VAL 83 HG23 -1.11 0.00 0.01 -0.04 0.95 -0.19 3d9oA1 PHE 84 H -0.02 0.07 -0.03 -0.55 8.34 7.80 3d9oA1 PHE 84 HA -0.05 0.09 0.32 -0.75 4.62 4.22 3d9oA1 PHE 84 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 3d9oA1 PHE 84 HB3 0.24 0.04 -0.10 -0.04 3.06 3.20 3d9oA1 PHE 84 HD2 -0.10 -0.01 -0.01 -0.04 7.28 7.12 3d9oA1 PHE 84 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.26 3d9oA1 PHE 84 HZ -0.04 0.17 -0.19 -0.04 7.32 7.20 3d9oA1 ALA 85 H 0.07 0.13 -0.05 -0.55 8.40 8.01 3d9oA1 ALA 85 HA 0.17 0.02 0.45 -0.75 4.34 4.23 3d9oA1 ALA 85 HB3 -0.56 0.05 0.07 -0.04 1.41 0.93 3d9oA1 PRO 86 HA 0.07 0.03 0.48 -0.51 4.44 4.51 3d9oA1 PRO 86 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.27 3d9oA1 PRO 86 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 3d9oA1 PRO 86 HG2 -0.09 0.25 0.04 -0.04 2.03 2.20 3d9oA1 PRO 86 HG3 -0.06 0.02 0.02 -0.04 2.03 1.97 3d9oA1 PRO 86 HD2 -0.07 -0.06 -0.60 -0.04 3.68 2.91 3d9oA1 PRO 86 HD3 -0.10 0.12 -0.02 -0.04 3.65 3.60 3d9oA1 ARG 87 H 0.04 0.39 -0.31 -0.55 8.46 8.03 3d9oA1 ARG 87 HA 0.07 0.03 0.48 -0.75 4.34 4.16 3d9oA1 ARG 87 HB2 0.20 0.09 0.10 -0.04 1.90 2.25 3d9oA1 ARG 87 HB3 -0.00 0.05 0.12 -0.04 1.80 1.93 3d9oA1 ARG 87 HG2 -0.07 -0.06 -0.11 -0.04 1.67 1.39 3d9oA1 ARG 87 HG3 -0.09 -0.02 -0.16 -0.04 1.67 1.36 3d9oA1 ARG 87 HD2 0.02 0.01 0.09 -0.04 3.22 3.30 3d9oA1 ARG 87 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3d9oA1 PHE 88 H 0.20 0.75 0.05 -0.55 8.34 8.79 3d9oA1 PHE 88 HA 0.15 -0.01 0.48 -0.75 4.62 4.49 3d9oA1 PHE 88 HB2 0.27 0.12 0.14 -0.04 3.15 3.64 3d9oA1 PHE 88 HB3 0.23 -0.05 -0.06 -0.04 3.06 3.14 3d9oA1 PHE 88 HD2 0.19 -0.02 -0.11 -0.04 7.28 7.29 3d9oA1 PHE 88 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.41 3d9oA1 PHE 88 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 3d9oA1 SER 89 H 0.32 0.50 -0.38 -0.55 8.46 8.35 3d9oA1 SER 89 HA 0.10 -0.04 0.40 -0.75 4.49 4.19 3d9oA1 SER 89 HB2 0.16 0.00 0.07 -0.04 3.95 4.13 3d9oA1 SER 89 HB3 0.36 0.00 0.11 -0.04 3.93 4.35 3d9oA1 ASN 90 H 0.12 0.39 -0.34 -0.55 8.53 8.16 3d9oA1 ASN 90 HA 0.06 0.02 0.38 -0.75 4.76 4.46 3d9oA1 ASN 90 HB2 0.06 0.14 0.16 -0.04 2.88 3.20 3d9oA1 ASN 90 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 3d9oA1 ASN 90 HD21 0.02 -0.04 0.03 -0.04 7.03 7.01 3d9oA1 ASN 90 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 3d9oA1 ASN 91 H 0.12 0.28 -0.17 -0.55 8.53 8.21 3d9oA1 ASN 91 HA 0.07 0.17 0.79 -0.75 4.76 5.04 3d9oA1 ASN 91 HB2 0.12 0.08 0.03 -0.04 2.88 3.07 3d9oA1 ASN 91 HB3 0.09 -0.08 0.15 -0.04 2.79 2.91 3d9oA1 ASN 91 HD21 0.03 0.01 -0.03 -0.04 7.03 6.99 3d9oA1 ASN 91 HD22 0.06 0.02 -0.03 -0.04 7.74 7.75 3d9oA1 ILE 92 H 0.10 0.42 -0.38 -0.55 8.25 7.84 3d9oA1 ILE 92 HA 0.19 0.03 0.25 -0.75 4.18 3.90 3d9oA1 ILE 92 HB 0.05 0.17 0.11 -0.04 1.89 2.17 3d9oA1 ILE 92 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.34 3d9oA1 ILE 92 HG13 0.25 -0.03 -0.01 -0.04 1.21 1.39 3d9oA1 ILE 92 HG23 -0.07 0.04 -0.06 -0.04 0.93 0.79 3d9oA1 ILE 92 HD13 -0.47 -0.01 -0.15 -0.04 0.88 0.22 3d9oA1 ILE 93 H 0.06 0.19 -0.23 -0.55 8.25 7.72 3d9oA1 ILE 93 HA 0.07 0.13 0.38 -0.75 4.18 4.00 3d9oA1 ILE 93 HB 0.05 -0.03 0.06 -0.04 1.89 1.92 3d9oA1 ILE 93 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 3d9oA1 ILE 93 HG13 0.02 0.03 0.01 -0.04 1.21 1.24 3d9oA1 ILE 93 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 3d9oA1 ILE 93 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.80 3d9oA1 SER 94 H 0.08 0.12 -0.16 -0.55 8.46 7.96 3d9oA1 SER 94 HA 0.08 0.00 0.44 -0.75 4.49 4.25 3d9oA1 SER 94 HB2 0.06 0.00 0.11 -0.04 3.95 4.08 3d9oA1 SER 94 HB3 0.08 0.15 0.12 -0.04 3.93 4.24 3d9oA1 THR 95 H 0.13 0.52 -0.13 -0.55 8.28 8.25 3d9oA1 THR 95 HA 0.05 0.06 0.36 -0.75 4.39 4.11 3d9oA1 THR 95 HB 0.23 0.11 0.09 -0.04 4.32 4.70 3d9oA1 THR 95 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3d9oA1 PHE 96 H 0.32 0.57 -0.19 -0.55 8.34 8.48 3d9oA1 PHE 96 HA -0.21 -0.01 0.54 -0.75 4.62 4.19 3d9oA1 PHE 96 HB2 -0.00 0.12 0.14 -0.04 3.15 3.36 3d9oA1 PHE 96 HB3 -0.10 0.05 0.00 -0.04 3.06 2.97 3d9oA1 PHE 96 HD2 -0.25 0.11 0.00 -0.04 7.28 7.10 3d9oA1 PHE 96 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.21 3d9oA1 PHE 96 HZ -0.34 -0.04 -0.07 -0.04 7.32 6.83 3d9oA1 GLN 97 H 0.15 0.41 -0.15 -0.55 8.47 8.34 3d9oA1 GLN 97 HA 0.21 0.04 0.51 -0.75 4.36 4.37 3d9oA1 GLN 97 HB2 0.11 0.03 0.15 -0.04 2.15 2.40 3d9oA1 GLN 97 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 3d9oA1 GLN 97 HG2 0.07 0.02 -0.04 -0.04 2.40 2.41 3d9oA1 GLN 97 HG3 0.09 -0.01 0.02 -0.04 2.39 2.46 3d9oA1 GLN 97 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 3d9oA1 GLN 97 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 3d9oA1 ASN 98 H 0.02 0.41 -0.22 -0.55 8.53 8.19 3d9oA1 ASN 98 HA 0.00 0.06 0.50 -0.75 4.76 4.56 3d9oA1 ASN 98 HB2 -0.03 0.12 0.07 -0.04 2.88 3.00 3d9oA1 ASN 98 HB3 -0.03 0.17 -0.12 -0.04 2.79 2.77 3d9oA1 ASN 98 HD21 0.03 -0.10 -0.07 -0.04 7.03 6.85 3d9oA1 ASN 98 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.62 3d9oA1 LEU 99 H -0.18 0.42 -0.04 -0.55 8.37 8.03 3d9oA1 LEU 99 HA -0.20 0.03 0.33 -0.75 4.35 3.75 3d9oA1 LEU 99 HB2 -0.70 0.06 0.15 -0.04 1.64 1.11 3d9oA1 LEU 99 HB3 -0.54 -0.10 -0.03 -0.04 1.64 0.93 3d9oA1 LEU 99 HG -0.37 0.23 0.01 -0.04 1.64 1.47 3d9oA1 LEU 99 HD13 -1.18 -0.04 -0.08 -0.04 0.93 -0.41 3d9oA1 LEU 99 HD23 -0.26 -0.04 -0.03 -0.04 0.89 0.53 3d9oA1 TYR 100 H -0.06 0.51 -0.39 -0.55 8.29 7.80 3d9oA1 TYR 100 HA -0.04 -0.03 0.41 -0.75 4.56 4.15 3d9oA1 TYR 100 HB2 0.02 0.16 0.11 -0.04 3.06 3.31 3d9oA1 TYR 100 HB3 0.01 -0.07 0.14 -0.04 2.98 3.02 3d9oA1 TYR 100 HD2 0.05 -0.04 -0.03 -0.04 7.15 7.09 3d9oA1 TYR 100 HE2 0.11 -0.04 0.03 -0.04 6.85 6.90 3d9oA1 ARG 101 H 0.01 0.46 -0.67 -0.55 8.46 7.71 3d9oA1 ARG 101 HA 0.03 0.07 0.74 -0.75 4.34 4.42 3d9oA1 ARG 101 HB2 -0.01 0.31 0.15 -0.04 1.90 2.31 3d9oA1 ARG 101 HB3 -0.01 -0.11 0.21 -0.04 1.80 1.86 3d9oA1 ARG 101 HG2 0.02 -0.11 0.06 -0.04 1.67 1.59 3d9oA1 ARG 101 HG3 0.04 0.01 -0.09 -0.04 1.67 1.60 3d9oA1 ARG 101 HD2 0.02 0.10 0.10 -0.04 3.22 3.39 3d9oA1 ARG 101 HD3 0.01 -0.04 0.05 -0.04 3.22 3.19 3d9oA1 CYS 102 H -0.00 0.16 -0.41 -0.55 8.50 7.70 3d9oA1 CYS 102 HA -0.05 0.12 0.67 -0.75 4.58 4.56 3d9oA1 CYS 102 HB2 -0.07 -0.10 0.15 -0.04 2.97 2.91 3d9oA1 CYS 102 HB3 -0.09 0.09 0.18 -0.04 2.97 3.11 3d9oA1 PRO 103 HA -0.02 0.13 0.55 -0.51 4.44 4.58 3d9oA1 PRO 103 HB2 -0.04 -0.15 0.02 -0.04 2.28 2.07 3d9oA1 PRO 103 HB3 -0.03 0.05 0.12 -0.04 2.02 2.11 3d9oA1 PRO 103 HG2 -0.07 0.04 0.03 -0.04 2.03 2.00 3d9oA1 PRO 103 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 3d9oA1 PRO 103 HD2 -0.07 0.02 0.18 -0.04 3.68 3.77 3d9oA1 PRO 103 HD3 -0.07 0.30 0.08 -0.04 3.65 3.92 3d9oA1 GLY 104 H -0.01 0.18 0.18 -0.55 8.43 8.23 3d9oA1 GLY 104 HA2 -0.00 0.19 0.33 -0.51 4.01 4.02 3d9oA1 GLY 104 HA3 -0.01 0.07 0.36 -0.51 4.01 3.92 3d9oA1 ASP 105 H -0.02 0.09 -0.20 -0.55 8.40 7.73 3d9oA1 ASP 105 HA -0.01 0.00 0.46 -0.75 4.63 4.33 3d9oA1 ASP 105 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 3d9oA1 ASP 105 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 3d9oA1 ASP 106 H -0.02 0.61 -0.39 -0.55 8.40 8.05 3d9oA1 ASP 106 HA -0.03 0.07 0.60 -0.75 4.63 4.51 3d9oA1 ASP 106 HB2 -0.05 0.29 0.10 -0.04 2.71 3.01 3d9oA1 ASP 106 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.59 3d9oA1 LYS 107 H 0.01 0.40 -0.22 -0.55 8.42 8.04 3d9oA1 LYS 107 HA 0.08 0.08 0.43 -0.75 4.32 4.16 3d9oA1 LYS 107 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 3d9oA1 LYS 107 HB3 0.02 0.09 0.12 -0.04 1.79 1.98 3d9oA1 LYS 107 HG2 0.04 -0.09 -0.15 -0.04 1.46 1.22 3d9oA1 LYS 107 HG3 0.12 0.01 0.09 -0.04 1.46 1.63 3d9oA1 LYS 107 HD2 -0.05 0.04 0.07 -0.04 1.69 1.70 3d9oA1 LYS 107 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 3d9oA1 LYS 107 HE2 -0.03 -0.14 -0.06 -0.04 2.99 2.73 3d9oA1 LYS 107 HE3 -0.11 0.07 0.06 -0.04 2.99 2.97 3d9oA1 SER 108 H 0.01 0.22 -0.29 -0.55 8.46 7.85 3d9oA1 SER 108 HA 0.02 0.09 0.47 -0.75 4.49 4.32 3d9oA1 SER 108 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3d9oA1 SER 108 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 3d9oA1 LYS 109 H -0.00 0.26 -0.28 -0.55 8.42 7.84 3d9oA1 LYS 109 HA 0.03 0.02 0.46 -0.75 4.32 4.08 3d9oA1 LYS 109 HB2 -0.07 0.18 0.09 -0.04 1.87 2.03 3d9oA1 LYS 109 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 3d9oA1 LYS 109 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3d9oA1 LYS 109 HG3 -0.01 0.01 0.12 -0.04 1.46 1.53 3d9oA1 LYS 109 HD2 -0.07 0.02 0.06 -0.04 1.69 1.65 3d9oA1 LYS 109 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 3d9oA1 LYS 109 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3d9oA1 LYS 109 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3d9oA1 ILE 110 H -0.02 0.34 -0.29 -0.55 8.25 7.73 3d9oA1 ILE 110 HA -0.12 0.04 0.46 -0.75 4.18 3.80 3d9oA1 ILE 110 HB 0.09 0.19 0.15 -0.04 1.89 2.29 3d9oA1 ILE 110 HG12 -0.29 -0.05 -0.03 -0.04 1.49 1.08 3d9oA1 ILE 110 HG13 -0.13 0.02 0.01 -0.04 1.21 1.07 3d9oA1 ILE 110 HG23 -0.11 -0.00 -0.13 -0.04 0.93 0.65 3d9oA1 ILE 110 HD13 -0.21 0.02 -0.13 -0.04 0.88 0.53 3d9oA1 VAL 111 H 0.05 0.47 -0.04 -0.55 8.24 8.18 3d9oA1 VAL 111 HA 0.05 0.06 0.42 -0.75 4.13 3.90 3d9oA1 VAL 111 HB 0.03 0.06 0.12 -0.04 2.12 2.29 3d9oA1 VAL 111 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 3d9oA1 VAL 111 HG23 0.08 0.07 0.04 -0.04 0.95 1.10 3d9oA1 ARG 112 H -0.00 0.46 -0.29 -0.55 8.46 8.08 3d9oA1 ARG 112 HA -0.01 0.00 0.42 -0.75 4.34 3.99 3d9oA1 ARG 112 HB2 0.00 0.00 0.12 -0.04 1.90 1.98 3d9oA1 ARG 112 HB3 -0.01 0.00 0.01 -0.04 1.80 1.76 3d9oA1 ARG 112 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 3d9oA1 ARG 112 HG3 0.01 0.40 0.11 -0.04 1.67 2.15 3d9oA1 ARG 112 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 3d9oA1 ARG 112 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3d9oA1 VAL 113 H -0.08 0.49 -0.20 -0.55 8.24 7.90 3d9oA1 VAL 113 HA -0.21 0.01 0.42 -0.75 4.13 3.60 3d9oA1 VAL 113 HB -0.34 0.18 0.17 -0.04 2.12 2.09 3d9oA1 VAL 113 HG13 -1.06 -0.02 -0.14 -0.04 0.97 -0.28 3d9oA1 VAL 113 HG23 0.03 0.05 0.04 -0.04 0.95 1.02 3d9oA1 LEU 114 H -0.19 0.63 -0.10 -0.55 8.37 8.16 3d9oA1 LEU 114 HA -0.17 -0.02 0.41 -0.75 4.35 3.82 3d9oA1 LEU 114 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 3d9oA1 LEU 114 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.49 3d9oA1 LEU 114 HG -0.01 0.09 -0.04 -0.04 1.64 1.64 3d9oA1 LEU 114 HD13 0.05 0.00 -0.21 -0.04 0.93 0.73 3d9oA1 LEU 114 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.53 3d9oA1 ASN 115 H -0.03 0.72 -0.13 -0.55 8.53 8.55 3d9oA1 ASN 115 HA 0.05 -0.01 0.48 -0.75 4.76 4.53 3d9oA1 ASN 115 HB2 0.00 0.10 0.21 -0.04 2.88 3.15 3d9oA1 ASN 115 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 3d9oA1 ASN 115 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 3d9oA1 ASN 115 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 3d9oA1 LEU 116 H -0.01 0.48 -0.24 -0.55 8.37 8.06 3d9oA1 LEU 116 HA 0.08 0.02 0.45 -0.75 4.35 4.15 3d9oA1 LEU 116 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 3d9oA1 LEU 116 HB3 0.11 -0.04 0.00 -0.04 1.64 1.66 3d9oA1 LEU 116 HG 0.01 0.10 0.03 -0.04 1.64 1.73 3d9oA1 LEU 116 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3d9oA1 LEU 116 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3d9oA1 TRP 117 H 0.20 0.65 -0.04 -0.55 7.97 8.24 3d9oA1 TRP 117 HA 0.10 -0.01 0.44 -0.75 4.62 4.40 3d9oA1 TRP 117 HB2 0.12 0.17 0.18 -0.04 3.23 3.66 3d9oA1 TRP 117 HB3 0.25 -0.14 -0.04 -0.04 3.23 3.26 3d9oA1 TRP 117 HD1 0.11 -0.04 -0.07 -0.04 7.22 7.18 3d9oA1 TRP 117 HE1 0.13 -0.03 -0.03 -0.04 10.20 10.23 3d9oA1 TRP 117 HE3 -0.01 -0.01 -0.09 -0.04 7.59 7.44 3d9oA1 TRP 117 HZ2 0.13 -0.04 -0.14 -0.04 7.44 7.35 3d9oA1 TRP 117 HZ3 -0.13 0.02 -0.11 -0.04 7.13 6.87 3d9oA1 TRP 117 HH2 0.15 0.00 -0.09 -0.04 7.19 7.22 3d9oA1 GLN 118 H 0.25 0.61 -0.21 -0.55 8.47 8.57 3d9oA1 GLN 118 HA 0.16 -0.01 0.43 -0.75 4.36 4.19 3d9oA1 GLN 118 HB2 0.13 0.04 0.09 -0.04 2.15 2.36 3d9oA1 GLN 118 HB3 0.10 0.12 0.13 -0.04 2.02 2.32 3d9oA1 GLN 118 HG2 0.07 0.02 -0.13 -0.04 2.40 2.33 3d9oA1 GLN 118 HG3 0.08 -0.09 0.02 -0.04 2.39 2.36 3d9oA1 GLN 118 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 3d9oA1 GLN 118 HE22 0.05 -0.07 -0.01 -0.04 7.69 7.62 3d9oA1 LYS 119 H 0.11 0.57 -0.05 -0.55 8.42 8.50 3d9oA1 LYS 119 HA 0.06 -0.00 0.44 -0.75 4.32 4.06 3d9oA1 LYS 119 HB2 0.06 0.04 0.16 -0.04 1.87 2.08 3d9oA1 LYS 119 HB3 0.08 0.07 0.16 -0.04 1.79 2.05 3d9oA1 LYS 119 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 3d9oA1 LYS 119 HG3 0.04 -0.04 0.02 -0.04 1.46 1.43 3d9oA1 LYS 119 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 3d9oA1 LYS 119 HD3 0.05 0.07 -0.45 -0.04 1.68 1.30 3d9oA1 LYS 119 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 3d9oA1 LYS 119 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3d9oA1 ASN 120 H 0.13 0.49 -0.26 -0.55 8.53 8.33 3d9oA1 ASN 120 HA 0.05 0.14 0.69 -0.75 4.76 4.89 3d9oA1 ASN 120 HB2 0.12 0.04 0.06 -0.04 2.88 3.06 3d9oA1 ASN 120 HB3 0.06 -0.05 0.11 -0.04 2.79 2.87 3d9oA1 ASN 120 HD21 0.07 -0.08 -0.02 -0.04 7.03 6.96 3d9oA1 ASN 120 HD22 0.13 0.16 -0.01 -0.04 7.74 7.98 3d9oA1 ASN 121 H 0.08 0.33 -0.43 -0.55 8.53 7.97 3d9oA1 ASN 121 HA 0.06 0.07 0.34 -0.75 4.76 4.48 3d9oA1 ASN 121 HB2 0.01 0.08 -0.01 -0.04 2.88 2.92 3d9oA1 ASN 121 HB3 0.01 -0.10 0.12 -0.04 2.79 2.77 3d9oA1 ASN 121 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 3d9oA1 ASN 121 HD22 0.02 0.01 -0.18 -0.04 7.74 7.54 3d9oA1 VAL 122 H 0.06 0.49 -0.05 -0.55 8.24 8.19 3d9oA1 VAL 122 HA -0.23 0.09 0.46 -0.75 4.13 3.70 3d9oA1 VAL 122 HB -0.26 -0.09 0.06 -0.04 2.12 1.78 3d9oA1 VAL 122 HG13 -0.81 -0.02 -0.09 -0.04 0.97 0.02 3d9oA1 VAL 122 HG23 0.07 0.02 -0.04 -0.04 0.95 0.95 3d9oA1 PHE 123 H 0.11 0.16 -0.10 -0.55 8.34 7.96 3d9oA1 PHE 123 HA -0.08 0.19 0.53 -0.75 4.62 4.50 3d9oA1 PHE 123 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.95 3d9oA1 PHE 123 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.96 3d9oA1 PHE 123 HD2 -0.37 -0.05 -0.13 -0.04 7.28 6.69 3d9oA1 PHE 123 HE2 -1.32 0.09 -0.08 -0.04 7.38 6.03 3d9oA1 PHE 123 HZ -0.38 -0.03 -0.10 -0.04 7.32 6.77 3d9oA1 LYS 124 H 0.13 0.13 0.07 -0.55 8.42 8.20 3d9oA1 LYS 124 HA 0.06 0.23 0.62 -0.75 4.32 4.47 3d9oA1 LYS 124 HB2 0.04 0.14 0.09 -0.04 1.87 2.10 3d9oA1 LYS 124 HB3 0.06 -0.03 0.09 -0.04 1.79 1.87 3d9oA1 LYS 124 HG2 0.03 0.11 0.04 -0.04 1.46 1.59 3d9oA1 LYS 124 HG3 0.04 -0.45 0.04 -0.04 1.46 1.05 3d9oA1 LYS 124 HD2 0.03 0.03 0.18 -0.04 1.69 1.89 3d9oA1 LYS 124 HD3 0.02 0.11 0.06 -0.04 1.68 1.82 3d9oA1 LYS 124 HE2 0.02 0.04 0.04 -0.04 2.99 3.06 3d9oA1 LYS 124 HE3 0.03 -0.11 0.10 -0.04 2.99 2.97 3d9oA1 SER 125 H 0.05 0.25 0.18 -0.55 8.46 8.39 3d9oA1 SER 125 HA 0.06 0.08 0.45 -0.75 4.49 4.33 3d9oA1 SER 125 HB2 0.04 0.10 0.15 -0.04 3.95 4.20 3d9oA1 SER 125 HB3 0.03 -0.00 0.10 -0.04 3.93 4.02 3d9oA1 GLU 126 H 0.04 0.06 -0.30 -0.55 8.60 7.85 3d9oA1 GLU 126 HA 0.02 0.14 0.48 -0.75 4.29 4.17 3d9oA1 GLU 126 HB2 0.02 0.06 0.07 -0.04 2.09 2.21 3d9oA1 GLU 126 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 3d9oA1 GLU 126 HG2 0.03 -0.14 -0.04 -0.04 2.34 2.16 3d9oA1 GLU 126 HG3 0.03 0.08 -0.24 -0.04 2.34 2.17 3d9oA1 ILE 127 H 0.05 0.26 -0.38 -0.55 8.25 7.63 3d9oA1 ILE 127 HA -0.01 0.17 0.73 -0.75 4.18 4.32 3d9oA1 ILE 127 HB 0.09 0.06 0.09 -0.04 1.89 2.10 3d9oA1 ILE 127 HG12 0.07 -0.13 -0.03 -0.04 1.49 1.37 3d9oA1 ILE 127 HG13 0.14 0.01 0.02 -0.04 1.21 1.34 3d9oA1 ILE 127 HG23 -0.18 0.01 -0.14 -0.04 0.93 0.57 3d9oA1 ILE 127 HD13 0.03 0.04 -0.05 -0.04 0.88 0.87 3d9oA1 ILE 128 H 0.05 0.44 0.00 -0.55 8.25 8.19 3d9oA1 ILE 128 HA -0.04 0.05 0.27 -0.75 4.18 3.72 3d9oA1 ILE 128 HB 0.09 -0.01 0.01 -0.04 1.89 1.93 3d9oA1 ILE 128 HG12 0.29 0.01 -0.08 -0.04 1.49 1.67 3d9oA1 ILE 128 HG13 0.17 -0.06 -0.16 -0.04 1.21 1.11 3d9oA1 ILE 128 HG23 0.09 0.00 -0.16 -0.04 0.93 0.81 3d9oA1 ILE 128 HD13 0.26 -0.01 -0.28 -0.04 0.88 0.80 3d9oA1 GLN 129 H 0.02 0.56 -0.07 -0.55 8.47 8.43 3d9oA1 GLN 129 HA 0.01 -0.01 0.31 -0.75 4.36 3.92 3d9oA1 GLN 129 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 3d9oA1 GLN 129 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 3d9oA1 GLN 129 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 3d9oA1 GLN 129 HG3 0.01 -0.01 -0.13 -0.04 2.39 2.21 3d9oA1 GLN 129 HE21 0.01 0.01 -0.05 -0.04 6.97 6.91 3d9oA1 GLN 129 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 3d9oA1 PRO 130 HA -0.00 0.02 0.47 -0.51 4.44 4.42 3d9oA1 PRO 130 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.23 3d9oA1 PRO 130 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 3d9oA1 PRO 130 HG2 -0.00 0.13 0.06 -0.04 2.03 2.17 3d9oA1 PRO 130 HG3 0.00 -0.03 0.03 -0.04 2.03 1.99 3d9oA1 PRO 130 HD2 -0.02 0.27 -0.56 -0.04 3.68 3.33 3d9oA1 PRO 130 HD3 0.00 0.05 -0.07 -0.04 3.65 3.59 3d9oA1 LEU 131 H -0.08 0.28 -0.38 -0.55 8.37 7.65 3d9oA1 LEU 131 HA -0.02 0.05 0.46 -0.75 4.35 4.08 3d9oA1 LEU 131 HB2 -0.23 0.11 0.10 -0.04 1.64 1.59 3d9oA1 LEU 131 HB3 -0.62 -0.05 -0.00 -0.04 1.64 0.93 3d9oA1 LEU 131 HG -0.23 0.29 0.04 -0.04 1.64 1.69 3d9oA1 LEU 131 HD13 -0.70 -0.05 -0.12 -0.04 0.93 0.02 3d9oA1 LEU 131 HD23 -0.35 -0.04 -0.14 -0.04 0.89 0.32 3d9oA1 LEU 132 H -0.02 0.48 -0.03 -0.55 8.37 8.26 3d9oA1 LEU 132 HA 0.04 0.01 0.56 -0.75 4.35 4.20 3d9oA1 LEU 132 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 3d9oA1 LEU 132 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 3d9oA1 LEU 132 HG 0.01 0.08 -0.05 -0.04 1.64 1.64 3d9oA1 LEU 132 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.78 3d9oA1 LEU 132 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 3d9oA1 ASP 133 H -0.00 0.60 -0.12 -0.55 8.40 8.33 3d9oA1 ASP 133 HA -0.02 -0.03 0.29 -0.75 4.63 4.12 3d9oA1 ASP 133 HB2 -0.00 0.18 0.17 -0.04 2.71 3.01 3d9oA1 ASP 133 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.68 3d9oA1 ALA 135 HA -0.65 -0.08 0.33 -0.75 4.34 3.19 3d9oA1 ALA 135 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 3d9oA1 ALA 136 H -0.07 0.53 -0.75 -0.55 8.40 7.56 3d9oA1 ALA 136 HA -0.05 -0.02 0.46 -0.75 4.34 3.97 3d9oA1 ALA 136 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 3d9oA1 ALA 137 H -0.09 0.43 0.18 -0.55 8.40 8.38 3d9oA1 ALA 137 HA -0.04 0.04 0.45 -0.75 4.34 4.03 3d9oA1 ALA 137 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.33 3d9oA1 LEU 138 H -0.14 0.24 -0.43 -0.55 8.37 7.50 3d9oA1 LEU 138 HA -0.07 0.04 0.12 -0.75 4.35 3.69 3d9oA1 LEU 138 HB2 -0.13 0.15 0.09 -0.04 1.64 1.70 3d9oA1 LEU 138 HB3 -0.08 -0.04 0.08 -0.04 1.64 1.56 3d9oA1 LEU 138 HG -0.29 -0.04 -0.02 -0.04 1.64 1.25 3d9oA1 LEU 138 HD13 -0.50 0.02 0.10 -0.04 0.93 0.51 3d9oA1 LEU 138 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77