============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 24 0.900 -105.336 42.334-155.233 -99.200 -91.000 PHE 31 1.000 -110.855 49.297-164.112 -99.200 -91.000 PHE 35 1.000 -113.846 43.294-167.174 -99.200 -91.000 TYR 54 0.840 -101.127 51.132-166.027 -99.200 -91.000 PHE 59 1.000 -105.210 53.775-167.090 -99.200 -91.000 PHE 61 1.000 -104.069 48.406-170.481 -99.200 -91.000 PHE 70 1.000 -114.932 25.302-166.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9pK1 GLN 8 HA -0.10 -0.07 0.16 -0.75 4.36 3.59 2b9pK1 GLN 8 HB2 -0.04 -0.03 0.18 -0.04 2.15 2.22 2b9pK1 GLN 8 HB3 -0.11 -0.04 0.12 -0.04 2.02 1.95 2b9pK1 GLN 8 HG2 -0.11 -0.10 0.26 -0.04 2.40 2.41 2b9pK1 GLN 8 HG3 -0.02 0.06 0.16 -0.04 2.39 2.54 2b9pK1 GLN 8 HE21 -0.03 -0.13 0.16 -0.04 6.97 6.93 2b9pK1 GLN 8 HE22 -0.06 0.56 0.35 -0.04 7.69 8.50 2b9pK1 ILE 9 H -0.06 0.33 0.03 -0.55 8.25 8.00 2b9pK1 ILE 9 HA -0.06 -0.04 0.47 -0.75 4.18 3.80 2b9pK1 ILE 9 HB -0.08 0.00 -0.11 -0.04 1.89 1.66 2b9pK1 ILE 9 HG12 0.08 0.15 0.17 -0.04 1.49 1.86 2b9pK1 ILE 9 HG13 -0.01 -0.13 -1.30 -0.04 1.21 -0.27 2b9pK1 ILE 9 HG23 -0.30 -0.02 -0.02 -0.04 0.93 0.55 2b9pK1 ILE 9 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.64 2b9pK1 LYS 10 H -0.07 0.13 0.16 -0.55 8.42 8.09 2b9pK1 LYS 10 HA -0.01 0.19 1.09 -0.75 4.32 4.84 2b9pK1 LYS 10 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 2b9pK1 LYS 10 HB3 -0.02 0.06 0.06 -0.04 1.79 1.84 2b9pK1 LYS 10 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2b9pK1 LYS 10 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.26 2b9pK1 LYS 10 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2b9pK1 LYS 10 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2b9pK1 LYS 10 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2b9pK1 LYS 10 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2b9pK1 LEU 11 H -0.01 0.76 0.46 -0.55 8.37 9.03 2b9pK1 LEU 11 HA -0.06 0.17 0.92 -0.75 4.35 4.62 2b9pK1 LEU 11 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.52 2b9pK1 LEU 11 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 2b9pK1 LEU 11 HG -0.02 -0.00 -0.56 -0.04 1.64 1.02 2b9pK1 LEU 11 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 2b9pK1 LEU 11 HD23 -0.09 0.07 -0.13 -0.04 0.89 0.70 2b9pK1 GLN 12 H -0.09 0.21 0.08 -0.55 8.47 8.13 2b9pK1 GLN 12 HA -0.09 0.10 0.80 -0.75 4.36 4.42 2b9pK1 GLN 12 HB2 -0.10 -0.03 0.15 -0.04 2.15 2.13 2b9pK1 GLN 12 HB3 -0.12 0.02 0.01 -0.04 2.02 1.90 2b9pK1 GLN 12 HG2 -0.08 0.06 0.04 -0.04 2.40 2.39 2b9pK1 GLN 12 HG3 -0.07 -0.04 -0.38 -0.04 2.39 1.86 2b9pK1 GLN 12 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.79 2b9pK1 GLN 12 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.59 2b9pK1 LEU 13 H -0.14 0.44 0.16 -0.55 8.37 8.28 2b9pK1 LEU 13 HA -0.13 0.16 0.98 -0.75 4.35 4.61 2b9pK1 LEU 13 HB2 -0.41 0.08 -0.02 -0.04 1.64 1.25 2b9pK1 LEU 13 HB3 -0.25 0.06 0.06 -0.04 1.64 1.46 2b9pK1 LEU 13 HG -0.21 -0.18 -0.35 -0.04 1.64 0.86 2b9pK1 LEU 13 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.32 2b9pK1 LEU 13 HD23 -0.12 0.05 -0.12 -0.04 0.89 0.66 2b9pK1 PRO 14 HA -0.05 0.00 0.60 -0.51 4.44 4.49 2b9pK1 PRO 14 HB2 -0.03 0.15 0.01 -0.04 2.28 2.37 2b9pK1 PRO 14 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 2b9pK1 PRO 14 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.90 2b9pK1 PRO 14 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 2b9pK1 PRO 14 HD2 -0.12 0.06 0.19 -0.04 3.68 3.76 2b9pK1 PRO 14 HD3 -0.09 0.15 0.21 -0.04 3.65 3.88 2b9pK1 ALA 15 H -0.02 0.15 0.07 -0.55 8.40 8.05 2b9pK1 ALA 15 HA -0.00 0.17 0.71 -0.75 4.34 4.46 2b9pK1 ALA 15 HB3 0.01 0.08 0.11 -0.04 1.41 1.56 2b9pK1 GLY 16 H 0.03 0.16 -0.18 -0.55 8.43 7.89 2b9pK1 GLY 16 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 2b9pK1 GLY 16 HA3 0.01 0.00 0.34 -0.51 4.01 3.86 2b9pK1 LYS 17 H 0.00 0.15 -1.58 -0.55 8.42 6.44 2b9pK1 LYS 17 HA 0.01 0.15 0.77 -0.75 4.32 4.50 2b9pK1 LYS 17 HB2 -0.02 0.05 -0.15 -0.04 1.87 1.70 2b9pK1 LYS 17 HB3 -0.01 -0.13 -0.04 -0.04 1.79 1.57 2b9pK1 LYS 17 HG2 0.00 0.01 -0.14 -0.04 1.46 1.28 2b9pK1 LYS 17 HG3 -0.00 0.16 -0.18 -0.04 1.46 1.39 2b9pK1 LYS 17 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 2b9pK1 LYS 17 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 2b9pK1 LYS 17 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2b9pK1 LYS 17 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 2b9pK1 ALA 18 H 0.02 0.11 -0.12 -0.55 8.40 7.86 2b9pK1 ALA 18 HA 0.02 0.06 0.39 -0.75 4.34 4.06 2b9pK1 ALA 18 HB3 0.13 -0.04 -0.06 -0.04 1.41 1.40 2b9pK1 THR 19 H 0.01 0.13 0.06 -0.55 8.28 7.92 2b9pK1 THR 19 HA 0.03 0.05 0.09 -0.75 4.39 3.81 2b9pK1 THR 19 HB 0.03 -0.09 0.20 -0.04 4.32 4.42 2b9pK1 THR 19 HG23 0.06 1.68 0.43 -0.04 1.22 3.34 2b9pK1 PRO 20 HA -0.00 0.15 0.65 -0.51 4.44 4.72 2b9pK1 PRO 20 HB2 -0.02 0.05 0.17 -0.04 2.28 2.44 2b9pK1 PRO 20 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 2b9pK1 PRO 20 HG2 -0.03 -0.12 0.15 -0.04 2.03 1.99 2b9pK1 PRO 20 HG3 -0.04 0.14 0.09 -0.04 2.03 2.17 2b9pK1 PRO 20 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 2b9pK1 PRO 20 HD3 -0.02 -0.17 0.16 -0.04 3.65 3.58 2b9pK1 ALA 21 H 0.00 0.31 0.09 -0.55 8.40 8.26 2b9pK1 ALA 21 HA 0.00 -0.00 0.22 -0.75 4.34 3.80 2b9pK1 ALA 21 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2b9pK1 PRO 22 HA -0.01 0.01 0.34 -0.51 4.44 4.28 2b9pK1 PRO 22 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 2b9pK1 PRO 22 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2b9pK1 PRO 22 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 2b9pK1 PRO 22 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 2b9pK1 PRO 22 HD2 -0.01 -0.16 -0.91 -0.04 3.68 2.57 2b9pK1 PRO 22 HD3 -0.00 0.07 0.02 -0.04 3.65 3.69 2b9pK1 PRO 23 HA -0.03 0.06 0.43 -0.51 4.44 4.39 2b9pK1 PRO 23 HB2 -0.05 0.03 0.05 -0.04 2.28 2.27 2b9pK1 PRO 23 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 2b9pK1 PRO 23 HG2 -0.03 -0.14 0.20 -0.04 2.03 2.02 2b9pK1 PRO 23 HG3 -0.03 -0.02 0.14 -0.04 2.03 2.08 2b9pK1 PRO 23 HD2 -0.01 1.05 0.11 -0.04 3.68 4.78 2b9pK1 PRO 23 HD3 -0.02 -0.01 0.17 -0.04 3.65 3.74 2b9pK1 VAL 24 H -0.03 0.26 -0.08 -0.55 8.24 7.84 2b9pK1 VAL 24 HA -0.04 0.12 0.48 -0.75 4.13 3.94 2b9pK1 VAL 24 HB -0.01 -0.04 -0.10 -0.04 2.12 1.93 2b9pK1 VAL 24 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2b9pK1 VAL 24 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.73 2b9pK1 GLY 25 H -0.01 0.33 -0.51 -0.55 8.43 7.69 2b9pK1 GLY 25 HA2 0.00 -0.06 0.40 -0.51 4.01 3.85 2b9pK1 GLY 25 HA3 -0.00 0.19 0.25 -0.51 4.01 3.94 2b9pK1 PRO 26 HA 0.01 0.06 0.42 -0.51 4.44 4.41 2b9pK1 PRO 26 HB2 -0.00 -0.21 0.22 -0.04 2.28 2.24 2b9pK1 PRO 26 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2b9pK1 PRO 26 HG2 -0.01 0.19 0.20 -0.04 2.03 2.36 2b9pK1 PRO 26 HG3 -0.00 -0.06 0.09 -0.04 2.03 2.02 2b9pK1 PRO 26 HD2 -0.01 0.15 -0.24 -0.04 3.68 3.53 2b9pK1 PRO 26 HD3 -0.01 0.37 0.18 -0.04 3.65 4.14 2b9pK1 ALA 27 H -0.01 0.22 0.02 -0.55 8.40 8.08 2b9pK1 ALA 27 HA 0.02 0.03 0.27 -0.75 4.34 3.90 2b9pK1 ALA 27 HB3 -0.09 0.05 0.14 -0.04 1.41 1.47 2b9pK1 LEU 28 H -0.08 0.14 -0.04 -0.55 8.37 7.85 2b9pK1 LEU 28 HA -0.07 0.04 0.14 -0.75 4.35 3.70 2b9pK1 LEU 28 HB2 -0.05 0.14 -0.11 -0.04 1.64 1.58 2b9pK1 LEU 28 HB3 -0.14 -0.03 -0.25 -0.04 1.64 1.17 2b9pK1 LEU 28 HG -0.05 -0.04 -0.07 -0.04 1.64 1.44 2b9pK1 LEU 28 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 2b9pK1 LEU 28 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.56 2b9pK1 GLY 29 H -0.02 0.05 -1.05 -0.55 8.43 6.87 2b9pK1 GLY 29 HA2 -0.03 -0.01 0.48 -0.51 4.01 3.94 2b9pK1 GLY 29 HA3 -0.01 0.27 0.46 -0.51 4.01 4.23 2b9pK1 GLN 30 H 0.04 1.20 0.21 -0.55 8.47 9.38 2b9pK1 GLN 30 HA 0.00 0.11 0.93 -0.75 4.36 4.66 2b9pK1 GLN 30 HB2 0.07 -0.02 0.04 -0.04 2.15 2.20 2b9pK1 GLN 30 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.90 2b9pK1 GLN 30 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 2b9pK1 GLN 30 HG3 0.02 0.16 -0.02 -0.04 2.39 2.51 2b9pK1 GLN 30 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 2b9pK1 GLN 30 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2b9pK1 HIS 31 H 0.19 0.21 -0.19 -0.55 8.41 8.07 2b9pK1 HIS 31 HA -0.03 0.03 0.35 -0.75 4.63 4.22 2b9pK1 HIS 31 HB2 -0.05 -0.08 -0.18 -0.04 3.26 2.91 2b9pK1 HIS 31 HB3 -0.06 0.12 -0.03 -0.04 3.20 3.19 2b9pK1 HIS 31 HD2 -0.04 0.16 0.08 -0.04 6.97 7.13 2b9pK1 HIS 31 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 2b9pK1 GLY 32 H 0.01 0.09 -1.01 -0.55 8.43 6.96 2b9pK1 GLY 32 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 2b9pK1 GLY 32 HA3 -0.01 0.13 0.72 -0.51 4.01 4.35 2b9pK1 VAL 33 H -0.06 0.29 -0.01 -0.55 8.24 7.90 2b9pK1 VAL 33 HA -0.29 -0.02 0.30 -0.75 4.13 3.36 2b9pK1 VAL 33 HB -0.23 0.13 -0.32 -0.04 2.12 1.66 2b9pK1 VAL 33 HG13 -1.07 -0.06 -0.52 -0.04 0.97 -0.72 2b9pK1 VAL 33 HG23 -0.31 0.03 -0.51 -0.04 0.95 0.12 2b9pK1 ASN 34 H -0.05 0.17 -0.02 -0.55 8.53 8.07 2b9pK1 ASN 34 HA 0.03 0.15 0.67 -0.75 4.76 4.86 2b9pK1 ASN 34 HB2 0.33 -0.03 0.24 -0.04 2.88 3.38 2b9pK1 ASN 34 HB3 0.15 -0.18 0.13 -0.04 2.79 2.85 2b9pK1 ASN 34 HD21 0.10 0.06 0.08 -0.04 7.03 7.23 2b9pK1 ASN 34 HD22 0.19 -0.13 0.15 -0.04 7.74 7.91 2b9pK1 ILE 35 H 0.00 0.38 0.16 -0.55 8.25 8.24 2b9pK1 ILE 35 HA 0.04 0.06 0.04 -0.75 4.18 3.56 2b9pK1 ILE 35 HB 0.03 -0.08 0.04 -0.04 1.89 1.84 2b9pK1 ILE 35 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.41 2b9pK1 ILE 35 HG13 -0.01 0.03 0.18 -0.04 1.21 1.37 2b9pK1 ILE 35 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.64 2b9pK1 ILE 35 HD13 0.00 0.08 0.28 -0.04 0.88 1.21 2b9pK1 MET 36 H 0.08 0.07 -0.27 -0.55 8.47 7.80 2b9pK1 MET 36 HA 0.08 0.14 0.37 -0.75 4.52 4.36 2b9pK1 MET 36 HB2 0.05 0.01 0.08 -0.04 2.15 2.25 2b9pK1 MET 36 HB3 0.06 -0.04 0.06 -0.04 2.03 2.07 2b9pK1 MET 36 HG2 0.04 0.04 0.03 -0.04 2.63 2.69 2b9pK1 MET 36 HG3 0.03 0.01 -0.01 -0.04 2.56 2.55 2b9pK1 MET 36 HE3 0.03 -0.01 -0.22 -0.04 2.10 1.86 2b9pK1 GLU 37 H 0.13 0.10 -0.06 -0.55 8.60 8.22 2b9pK1 GLU 37 HA 0.03 0.06 0.38 -0.75 4.29 4.01 2b9pK1 GLU 37 HB2 0.20 0.02 0.18 -0.04 2.09 2.45 2b9pK1 GLU 37 HB3 -0.05 0.05 0.01 -0.04 1.99 1.96 2b9pK1 GLU 37 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2b9pK1 GLU 37 HG3 0.07 -0.07 0.08 -0.04 2.34 2.38 2b9pK1 PHE 38 H 0.58 0.40 -0.07 -0.55 8.34 8.69 2b9pK1 PHE 38 HA -0.14 0.06 0.40 -0.75 4.62 4.18 2b9pK1 PHE 38 HB2 0.08 0.08 -0.15 -0.04 3.15 3.13 2b9pK1 PHE 38 HB3 -0.02 -0.03 -0.09 -0.04 3.06 2.88 2b9pK1 PHE 38 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 2b9pK1 PHE 38 HE2 0.08 -0.05 -0.35 -0.04 7.38 7.01 2b9pK1 PHE 38 HZ 0.16 -0.11 -1.11 -0.04 7.32 6.23 2b9pK1 CYS 39 H 0.23 0.30 -0.67 -0.55 8.50 7.81 2b9pK1 CYS 39 HA 0.40 -0.05 0.37 -0.75 4.58 4.54 2b9pK1 CYS 39 HB2 0.11 0.06 0.23 -0.04 2.97 3.33 2b9pK1 CYS 39 HB3 0.12 -0.06 -0.28 -0.04 2.97 2.71 2b9pK1 LYS 40 H 0.08 0.68 0.12 -0.55 8.42 8.75 2b9pK1 LYS 40 HA 0.06 0.00 0.41 -0.75 4.32 4.04 2b9pK1 LYS 40 HB2 0.02 0.05 0.08 -0.04 1.87 1.97 2b9pK1 LYS 40 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2b9pK1 LYS 40 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2b9pK1 LYS 40 HG3 0.05 0.12 0.09 -0.04 1.46 1.68 2b9pK1 LYS 40 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2b9pK1 LYS 40 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 2b9pK1 LYS 40 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2b9pK1 LYS 40 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2b9pK1 ARG 41 H -0.01 0.46 -0.47 -0.55 8.46 7.88 2b9pK1 ARG 41 HA -0.09 0.04 0.62 -0.75 4.34 4.16 2b9pK1 ARG 41 HB2 -0.26 0.07 0.16 -0.04 1.90 1.83 2b9pK1 ARG 41 HB3 -0.28 -0.05 -0.03 -0.04 1.80 1.41 2b9pK1 ARG 41 HG2 -0.32 -0.04 -0.06 -0.04 1.67 1.21 2b9pK1 ARG 41 HG3 -0.17 -0.04 -0.01 -0.04 1.67 1.41 2b9pK1 ARG 41 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.05 2b9pK1 ARG 41 HD3 -0.18 -0.23 -1.02 -0.04 3.22 1.75 2b9pK1 PHE 42 H 0.04 0.65 -0.04 -0.55 8.34 8.43 2b9pK1 PHE 42 HA 0.02 -0.01 0.52 -0.75 4.62 4.40 2b9pK1 PHE 42 HB2 0.04 0.27 0.33 -0.04 3.15 3.74 2b9pK1 PHE 42 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 2b9pK1 PHE 42 HD2 0.06 -0.03 -0.08 -0.04 7.28 7.19 2b9pK1 PHE 42 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.28 2b9pK1 PHE 42 HZ 0.10 -0.08 -0.12 -0.04 7.32 7.17 2b9pK1 ASN 43 H 0.16 0.60 -0.05 -0.55 8.53 8.70 2b9pK1 ASN 43 HA 0.08 -0.08 0.11 -0.75 4.76 4.11 2b9pK1 ASN 43 HB2 0.05 0.07 -0.01 -0.04 2.88 2.95 2b9pK1 ASN 43 HB3 0.04 -0.02 -0.12 -0.04 2.79 2.65 2b9pK1 ASN 43 HD21 0.04 -0.09 -0.20 -0.04 7.03 6.75 2b9pK1 ASN 43 HD22 0.04 -0.02 -0.11 -0.04 7.74 7.61 2b9pK1 ALA 44 H 0.03 0.24 -0.84 -0.55 8.40 7.29 2b9pK1 ALA 44 HA 0.01 0.00 0.48 -0.75 4.34 4.08 2b9pK1 ALA 44 HB3 -0.03 0.06 0.10 -0.04 1.41 1.51 2b9pK1 GLU 45 H 0.06 0.75 -0.29 -0.55 8.60 8.58 2b9pK1 GLU 45 HA 0.02 0.13 0.83 -0.75 4.29 4.52 2b9pK1 GLU 45 HB2 0.12 0.14 0.33 -0.04 2.09 2.64 2b9pK1 GLU 45 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 2b9pK1 GLU 45 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2b9pK1 GLU 45 HG3 -0.01 0.07 -0.00 -0.04 2.34 2.35 2b9pK1 THR 46 H 0.11 0.30 0.12 -0.55 8.28 8.27 2b9pK1 THR 46 HA 0.04 0.07 0.20 -0.75 4.39 3.95 2b9pK1 THR 46 HB 0.03 -0.11 0.24 -0.04 4.32 4.44 2b9pK1 THR 46 HG23 0.06 0.07 -0.01 -0.04 1.22 1.29 2b9pK1 ALA 47 H 0.04 0.55 -1.36 -0.55 8.40 7.08 2b9pK1 ALA 47 HA 0.02 -0.03 0.70 -0.75 4.34 4.28 2b9pK1 ALA 47 HB3 0.02 0.08 0.08 -0.04 1.41 1.55 2b9pK1 ASP 48 H 0.02 0.18 -0.16 -0.55 8.40 7.90 2b9pK1 ASP 48 HA 0.01 0.16 0.85 -0.75 4.63 4.90 2b9pK1 ASP 48 HB2 0.01 0.08 0.03 -0.04 2.71 2.80 2b9pK1 ASP 48 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2b9pK1 LYS 49 H 0.02 0.09 -0.31 -0.55 8.42 7.66 2b9pK1 LYS 49 HA 0.01 0.17 0.61 -0.75 4.32 4.36 2b9pK1 LYS 49 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 2b9pK1 LYS 49 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 2b9pK1 LYS 49 HG2 0.02 0.11 -0.02 -0.04 1.46 1.52 2b9pK1 LYS 49 HG3 0.02 -0.13 -0.61 -0.04 1.46 0.69 2b9pK1 LYS 49 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2b9pK1 LYS 49 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2b9pK1 LYS 49 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2b9pK1 LYS 49 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2b9pK1 ALA 50 H 0.01 0.08 -0.10 -0.55 8.40 7.85 2b9pK1 ALA 50 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2b9pK1 ALA 50 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2b9pK1 GLY 51 H 0.01 0.13 0.01 -0.55 8.43 8.04 2b9pK1 GLY 51 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2b9pK1 GLY 51 HA3 0.01 0.14 0.48 -0.51 4.01 4.14 2b9pK1 MET 52 H 0.01 0.47 -0.68 -0.55 8.47 7.73 2b9pK1 MET 52 HA 0.03 0.00 0.88 -0.75 4.52 4.68 2b9pK1 MET 52 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.11 2b9pK1 MET 52 HB3 0.02 0.12 0.07 -0.04 2.03 2.20 2b9pK1 MET 52 HG2 0.03 -0.02 -0.01 -0.04 2.63 2.58 2b9pK1 MET 52 HG3 0.03 0.21 -0.14 -0.04 2.56 2.63 2b9pK1 MET 52 HE3 0.07 -0.15 0.21 -0.04 2.10 2.19 2b9pK1 ILE 53 H 0.03 0.09 0.11 -0.55 8.25 7.93 2b9pK1 ILE 53 HA -0.02 -0.09 0.37 -0.75 4.18 3.68 2b9pK1 ILE 53 HB -0.02 -0.02 0.01 -0.04 1.89 1.83 2b9pK1 ILE 53 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 2b9pK1 ILE 53 HG13 0.03 0.01 0.07 -0.04 1.21 1.28 2b9pK1 ILE 53 HG23 -0.09 0.01 -0.26 -0.04 0.93 0.54 2b9pK1 ILE 53 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 2b9pK1 LEU 54 H -0.05 0.50 0.29 -0.55 8.37 8.56 2b9pK1 LEU 54 HA -0.01 0.16 0.82 -0.75 4.35 4.57 2b9pK1 LEU 54 HB2 -0.01 -0.09 0.06 -0.04 1.64 1.56 2b9pK1 LEU 54 HB3 0.02 0.07 -0.00 -0.04 1.64 1.69 2b9pK1 LEU 54 HG 0.01 0.19 -0.34 -0.04 1.64 1.46 2b9pK1 LEU 54 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.84 2b9pK1 LEU 54 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 2b9pK1 PRO 55 HA -0.05 -0.05 0.73 -0.51 4.44 4.56 2b9pK1 PRO 55 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2b9pK1 PRO 55 HB3 -0.04 -0.06 0.17 -0.04 2.02 2.05 2b9pK1 PRO 55 HG2 0.01 0.44 0.03 -0.04 2.03 2.47 2b9pK1 PRO 55 HG3 -0.01 -0.08 0.05 -0.04 2.03 1.95 2b9pK1 PRO 55 HD2 0.01 0.21 0.23 -0.04 3.68 4.08 2b9pK1 PRO 55 HD3 -0.01 0.03 0.18 -0.04 3.65 3.81 2b9pK1 VAL 56 H 0.00 0.56 0.32 -0.55 8.24 8.57 2b9pK1 VAL 56 HA 0.11 0.09 0.74 -0.75 4.13 4.31 2b9pK1 VAL 56 HB 0.11 -0.11 -0.08 -0.04 2.12 1.99 2b9pK1 VAL 56 HG13 0.42 0.04 -0.15 -0.04 0.97 1.25 2b9pK1 VAL 56 HG23 0.35 0.04 -0.20 -0.04 0.95 1.10 2b9pK1 VAL 57 H 0.12 0.35 0.05 -0.55 8.24 8.21 2b9pK1 VAL 57 HA 0.04 0.19 1.05 -0.75 4.13 4.66 2b9pK1 VAL 57 HB 0.06 -0.07 0.16 -0.04 2.12 2.24 2b9pK1 VAL 57 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 2b9pK1 VAL 57 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 2b9pK1 ILE 58 H 0.12 0.13 -0.12 -0.55 8.25 7.82 2b9pK1 ILE 58 HA 0.19 -0.05 0.31 -0.75 4.18 3.88 2b9pK1 ILE 58 HB 0.11 0.02 -0.04 -0.04 1.89 1.94 2b9pK1 ILE 58 HG12 0.35 -0.02 -0.13 -0.04 1.49 1.65 2b9pK1 ILE 58 HG13 0.36 -0.06 -0.14 -0.04 1.21 1.33 2b9pK1 ILE 58 HG23 0.24 -0.02 -0.25 -0.04 0.93 0.85 2b9pK1 ILE 58 HD13 0.89 -0.00 -0.14 -0.04 0.88 1.59 2b9pK1 THR 59 H 0.08 0.19 0.21 -0.55 8.28 8.21 2b9pK1 THR 59 HA -0.13 0.62 0.98 -0.75 4.39 5.11 2b9pK1 THR 59 HB -0.50 -0.03 0.03 -0.04 4.32 3.78 2b9pK1 THR 59 HG23 -0.18 -0.02 -0.10 -0.04 1.22 0.88 2b9pK1 VAL 60 H -0.20 0.49 0.15 -0.55 8.24 8.12 2b9pK1 VAL 60 HA -0.07 0.13 1.00 -0.75 4.13 4.44 2b9pK1 VAL 60 HB 0.02 -0.30 0.05 -0.04 2.12 1.85 2b9pK1 VAL 60 HG13 -0.07 0.29 -0.11 -0.04 0.97 1.04 2b9pK1 VAL 60 HG23 -0.05 -0.00 0.17 -0.04 0.95 1.02 2b9pK1 TYR 61 H -0.11 0.12 0.12 -0.55 8.29 7.87 2b9pK1 TYR 61 HA -0.08 0.20 0.58 -0.75 4.56 4.51 2b9pK1 TYR 61 HB2 -0.20 -0.12 0.22 -0.04 3.06 2.91 2b9pK1 TYR 61 HB3 -0.13 0.04 0.16 -0.04 2.98 3.01 2b9pK1 TYR 61 HD2 -0.75 0.01 0.03 -0.04 7.15 6.39 2b9pK1 TYR 61 HE2 -0.41 0.00 0.01 -0.04 6.85 6.41 2b9pK1 GLU 62 H 0.16 0.15 0.06 -0.55 8.60 8.43 2b9pK1 GLU 62 HA 0.07 0.24 0.95 -0.75 4.29 4.80 2b9pK1 GLU 62 HB2 0.05 0.04 -0.05 -0.04 2.09 2.09 2b9pK1 GLU 62 HB3 0.05 -0.02 0.21 -0.04 1.99 2.19 2b9pK1 GLU 62 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 2b9pK1 GLU 62 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 2b9pK1 ASP 63 H 0.11 0.05 0.00 -0.55 8.40 8.02 2b9pK1 ASP 63 HA 0.09 0.09 0.33 -0.75 4.63 4.38 2b9pK1 ASP 63 HB2 0.26 -0.12 -0.22 -0.04 2.71 2.59 2b9pK1 ASP 63 HB3 0.14 0.00 -0.01 -0.04 2.70 2.80 2b9pK1 LYS 64 H 0.15 -0.02 0.03 -0.55 8.42 8.03 2b9pK1 LYS 64 HA 0.09 0.13 0.17 -0.75 4.32 3.95 2b9pK1 LYS 64 HB2 0.08 0.10 0.49 -0.04 1.87 2.49 2b9pK1 LYS 64 HB3 0.06 -0.03 0.12 -0.04 1.79 1.89 2b9pK1 LYS 64 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 2b9pK1 LYS 64 HG3 0.07 -0.28 -1.39 -0.04 1.46 -0.18 2b9pK1 LYS 64 HD2 0.05 0.05 0.06 -0.04 1.69 1.80 2b9pK1 LYS 64 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2b9pK1 LYS 64 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.90 2b9pK1 LYS 64 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.89 2b9pK1 SER 65 H 0.32 0.10 0.09 -0.55 8.46 8.43 2b9pK1 SER 65 HA 0.53 0.04 0.57 -0.75 4.49 4.87 2b9pK1 SER 65 HB2 0.12 -0.07 0.11 -0.04 3.95 4.07 2b9pK1 SER 65 HB3 0.18 0.16 -0.34 -0.04 3.93 3.89 2b9pK1 PHE 66 H 0.01 0.15 0.14 -0.55 8.34 8.09 2b9pK1 PHE 66 HA -0.07 -0.00 0.28 -0.75 4.62 4.07 2b9pK1 PHE 66 HB2 0.31 0.67 1.15 -0.04 3.15 5.23 2b9pK1 PHE 66 HB3 0.36 -0.20 0.44 -0.04 3.06 3.62 2b9pK1 PHE 66 HD2 0.35 0.01 -0.19 -0.04 7.28 7.41 2b9pK1 PHE 66 HE2 0.16 -0.01 -0.06 -0.04 7.38 7.44 2b9pK1 PHE 66 HZ 0.06 0.00 -0.03 -0.04 7.32 7.31 2b9pK1 THR 67 H 0.65 0.42 0.29 -0.55 8.28 9.09 2b9pK1 THR 67 HA 0.57 0.01 0.31 -0.75 4.39 4.53 2b9pK1 THR 67 HB -0.17 -0.10 0.21 -0.04 4.32 4.22 2b9pK1 THR 67 HG23 -1.16 1.64 0.59 -0.04 1.22 2.25 2b9pK1 PHE 68 H 0.03 0.23 0.05 -0.55 8.34 8.10 2b9pK1 PHE 68 HA 0.03 0.00 0.21 -0.75 4.62 4.11 2b9pK1 PHE 68 HB2 0.06 0.13 0.26 -0.04 3.15 3.55 2b9pK1 PHE 68 HB3 0.05 -0.19 0.34 -0.04 3.06 3.22 2b9pK1 PHE 68 HD2 0.12 0.34 0.13 -0.04 7.28 7.83 2b9pK1 PHE 68 HE2 0.27 -0.05 0.02 -0.04 7.38 7.58 2b9pK1 PHE 68 HZ 0.18 -0.04 0.01 -0.04 7.32 7.43 2b9pK1 ILE 69 H 0.28 0.19 0.11 -0.55 8.25 8.29 2b9pK1 ILE 69 HA 0.09 0.16 0.29 -0.75 4.18 3.97 2b9pK1 ILE 69 HB 0.13 -0.02 0.05 -0.04 1.89 2.01 2b9pK1 ILE 69 HG12 0.14 0.03 -0.05 -0.04 1.49 1.58 2b9pK1 ILE 69 HG13 0.30 -0.03 0.06 -0.04 1.21 1.50 2b9pK1 ILE 69 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 2b9pK1 ILE 69 HD13 0.12 0.01 -0.00 -0.04 0.88 0.96 2b9pK1 ILE 70 H 0.08 0.21 0.10 -0.55 8.25 8.09 2b9pK1 ILE 70 HA 0.11 0.18 0.85 -0.75 4.18 4.57 2b9pK1 ILE 70 HB 0.07 -0.05 0.17 -0.04 1.89 2.04 2b9pK1 ILE 70 HG12 0.24 0.08 0.01 -0.04 1.49 1.78 2b9pK1 ILE 70 HG13 0.13 -0.04 -0.30 -0.04 1.21 0.95 2b9pK1 ILE 70 HG23 0.07 0.06 -0.12 -0.04 0.93 0.90 2b9pK1 ILE 70 HD13 0.16 -0.01 0.00 -0.04 0.88 0.99 2b9pK1 LYS 71 H 0.06 0.15 -0.09 -0.55 8.42 7.98 2b9pK1 LYS 71 HA 0.04 0.21 0.70 -0.75 4.32 4.51 2b9pK1 LYS 71 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.81 2b9pK1 LYS 71 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 2b9pK1 LYS 71 HG2 0.05 0.03 -0.11 -0.04 1.46 1.39 2b9pK1 LYS 71 HG3 0.06 -0.15 -0.20 -0.04 1.46 1.13 2b9pK1 LYS 71 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 2b9pK1 LYS 71 HD3 0.03 0.05 -0.04 -0.04 1.68 1.67 2b9pK1 LYS 71 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2b9pK1 LYS 71 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.88 2b9pK1 THR 72 HA 0.02 0.05 0.41 -0.75 4.39 4.11 2b9pK1 THR 72 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2b9pK1 THR 72 HG23 0.02 0.05 0.18 -0.04 1.22 1.43 2b9pK1 PRO 73 HA 0.01 0.09 0.38 -0.51 4.44 4.41 2b9pK1 PRO 73 HB2 0.03 -0.09 -0.10 -0.04 2.28 2.08 2b9pK1 PRO 73 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 2b9pK1 PRO 73 HG2 0.03 -0.08 0.02 -0.04 2.03 1.96 2b9pK1 PRO 73 HG3 0.02 0.21 0.12 -0.04 2.03 2.34 2b9pK1 PRO 73 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 2b9pK1 PRO 73 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2b9pK1 PRO 74 HA 0.02 0.07 0.49 -0.51 4.44 4.51 2b9pK1 PRO 74 HB2 0.03 -0.08 0.10 -0.04 2.28 2.28 2b9pK1 PRO 74 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2b9pK1 PRO 74 HG2 -0.09 0.02 0.06 -0.04 2.03 1.97 2b9pK1 PRO 74 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2b9pK1 PRO 74 HD2 -0.03 0.08 0.13 -0.04 3.68 3.82 2b9pK1 PRO 74 HD3 -0.02 0.20 0.20 -0.04 3.65 3.98 2b9pK1 ALA 75 H 0.04 0.27 0.20 -0.55 8.40 8.35 2b9pK1 ALA 75 HA 0.04 0.09 0.28 -0.75 4.34 4.00 2b9pK1 ALA 75 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 2b9pK1 SER 76 H 0.06 0.11 -0.01 -0.55 8.46 8.07 2b9pK1 SER 76 HA 0.03 -0.04 0.30 -0.75 4.49 4.02 2b9pK1 SER 76 HB2 0.08 -0.02 0.07 -0.04 3.95 4.04 2b9pK1 SER 76 HB3 0.18 0.02 -0.09 -0.04 3.93 3.99 2b9pK1 PHE 77 H 0.25 0.45 -0.43 -0.55 8.34 8.06 2b9pK1 PHE 77 HA -0.00 0.09 0.81 -0.75 4.62 4.77 2b9pK1 PHE 77 HB2 -0.00 0.10 0.10 -0.04 3.15 3.31 2b9pK1 PHE 77 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.96 2b9pK1 PHE 77 HD2 -0.01 -0.05 -0.09 -0.04 7.28 7.10 2b9pK1 PHE 77 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 2b9pK1 PHE 77 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2b9pK1 LEU 78 H 0.12 0.51 0.20 -0.55 8.37 8.65 2b9pK1 LEU 78 HA 0.07 0.06 0.45 -0.75 4.35 4.18 2b9pK1 LEU 78 HB2 0.05 -0.04 -0.02 -0.04 1.64 1.59 2b9pK1 LEU 78 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 2b9pK1 LEU 78 HG 0.06 -0.02 -0.19 -0.04 1.64 1.44 2b9pK1 LEU 78 HD13 0.03 0.04 -0.11 -0.04 0.93 0.84 2b9pK1 LEU 78 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2b9pK1 LEU 79 H 0.03 0.32 -0.34 -0.55 8.37 7.83 2b9pK1 LEU 79 HA 0.00 0.06 0.38 -0.75 4.35 4.04 2b9pK1 LEU 79 HB2 0.00 -0.06 -0.05 -0.04 1.64 1.49 2b9pK1 LEU 79 HB3 -0.01 0.11 -0.13 -0.04 1.64 1.57 2b9pK1 LEU 79 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 2b9pK1 LEU 79 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2b9pK1 LEU 79 HD23 -0.03 0.00 -0.36 -0.04 0.89 0.46 2b9pK1 LYS 80 H -0.05 0.28 -0.39 -0.55 8.42 7.70 2b9pK1 LYS 80 HA -0.06 -0.04 0.45 -0.75 4.32 3.92 2b9pK1 LYS 80 HB2 -0.20 -0.01 0.21 -0.04 1.87 1.82 2b9pK1 LYS 80 HB3 -0.15 0.20 0.20 -0.04 1.79 2.00 2b9pK1 LYS 80 HG2 -0.08 -0.38 0.05 -0.04 1.46 1.01 2b9pK1 LYS 80 HG3 -0.13 -0.04 0.29 -0.04 1.46 1.54 2b9pK1 LYS 80 HD2 -0.14 0.37 0.68 -0.04 1.69 2.55 2b9pK1 LYS 80 HD3 -0.39 -0.17 0.12 -0.04 1.68 1.19 2b9pK1 LYS 80 HE2 -0.15 0.08 0.06 -0.04 2.99 2.93 2b9pK1 LYS 80 HE3 -0.04 -0.11 -0.09 -0.04 2.99 2.71 2b9pK1 LYS 81 H 0.00 0.33 -0.34 -0.55 8.42 7.86 2b9pK1 LYS 81 HA 0.00 0.00 0.37 -0.75 4.32 3.94 2b9pK1 LYS 81 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 2b9pK1 LYS 81 HB3 0.02 0.13 0.04 -0.04 1.79 1.94 2b9pK1 LYS 81 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 2b9pK1 LYS 81 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 2b9pK1 LYS 81 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 2b9pK1 LYS 81 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2b9pK1 LYS 81 HE2 0.02 0.02 -0.07 -0.04 2.99 2.93 2b9pK1 LYS 81 HE3 0.02 -0.01 -0.27 -0.04 2.99 2.69 2b9pK1 ALA 82 H -0.01 0.26 -0.60 -0.55 8.40 7.51 2b9pK1 ALA 82 HA 0.00 0.12 0.66 -0.75 4.34 4.37 2b9pK1 ALA 82 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2b9pK1 ALA 83 H -0.02 0.30 0.04 -0.55 8.40 8.18 2b9pK1 ALA 83 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2b9pK1 ALA 83 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 2b9pK1 GLY 84 H -0.02 0.32 0.02 -0.55 8.43 8.20 2b9pK1 GLY 84 HA2 -0.01 0.01 0.23 -0.51 4.01 3.72 2b9pK1 GLY 84 HA3 -0.01 0.16 0.86 -0.51 4.01 4.52 2b9pK1 ILE 85 H -0.03 0.30 0.05 -0.55 8.25 8.01 2b9pK1 ILE 85 HA -0.03 -0.03 0.49 -0.75 4.18 3.85 2b9pK1 ILE 85 HB -0.03 0.13 -0.18 -0.04 1.89 1.77 2b9pK1 ILE 85 HG12 -0.05 0.26 -0.45 -0.04 1.49 1.21 2b9pK1 ILE 85 HG13 -0.03 -0.07 -0.07 -0.04 1.21 0.99 2b9pK1 ILE 85 HG23 -0.07 0.00 0.04 -0.04 0.93 0.87 2b9pK1 ILE 85 HD13 -0.04 -0.05 -0.09 -0.04 0.88 0.66 2b9pK1 GLU 86 H -0.03 0.04 -0.01 -0.55 8.60 8.06 2b9pK1 GLU 86 HA -0.03 0.06 0.38 -0.75 4.29 3.94 2b9pK1 GLU 86 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 2b9pK1 GLU 86 HB3 -0.00 -0.03 0.21 -0.04 1.99 2.12 2b9pK1 GLU 86 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 2b9pK1 GLU 86 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 2b9pK1 LYS 87 H -0.02 0.00 0.04 -0.55 8.42 7.88 2b9pK1 LYS 87 HA -0.08 0.03 -0.02 -0.75 4.32 3.48 2b9pK1 LYS 87 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 2b9pK1 LYS 87 HB3 -0.02 -0.19 0.21 -0.04 1.79 1.76 2b9pK1 LYS 87 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2b9pK1 LYS 87 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 2b9pK1 LYS 87 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2b9pK1 LYS 87 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2b9pK1 LYS 87 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2b9pK1 LYS 87 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2b9pK1 GLY 88 H -0.04 0.16 0.09 -0.55 8.43 8.10 2b9pK1 GLY 88 HA2 -0.07 0.23 0.82 -0.51 4.01 4.48 2b9pK1 GLY 88 HA3 -0.05 -0.00 0.19 -0.51 4.01 3.63 2b9pK1 SER 89 H -0.03 0.15 0.02 -0.55 8.46 8.05 2b9pK1 SER 89 HA -0.02 0.06 0.29 -0.75 4.49 4.07 2b9pK1 SER 89 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 2b9pK1 SER 89 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 2b9pK1 SER 90 H -0.01 -0.25 -0.06 -0.55 8.46 7.59 2b9pK1 SER 90 HA -0.01 0.08 0.29 -0.75 4.49 4.10 2b9pK1 SER 90 HB2 -0.01 -0.08 -0.21 -0.04 3.95 3.62 2b9pK1 SER 90 HB3 -0.00 -0.05 0.15 -0.04 3.93 3.98 2b9pK1 GLU 91 H -0.01 -0.14 0.05 -0.55 8.60 7.95 2b9pK1 GLU 91 HA -0.00 0.15 0.42 -0.75 4.29 4.10 2b9pK1 GLU 91 HB2 -0.00 -0.13 -0.17 -0.04 2.09 1.74 2b9pK1 GLU 91 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 2b9pK1 GLU 91 HG2 0.00 -0.12 0.27 -0.04 2.34 2.45 2b9pK1 GLU 91 HG3 -0.00 2.10 0.79 -0.04 2.34 5.19 2b9pK1 PRO 92 HA -0.01 -0.06 0.39 -0.51 4.44 4.25 2b9pK1 PRO 92 HB2 -0.00 0.04 -0.12 -0.04 2.28 2.16 2b9pK1 PRO 92 HB3 -0.01 -0.16 -0.90 -0.04 2.02 0.91 2b9pK1 PRO 92 HG2 0.00 -0.12 0.15 -0.04 2.03 2.02 2b9pK1 PRO 92 HG3 0.00 0.60 0.39 -0.04 2.03 2.98 2b9pK1 PRO 92 HD2 0.00 0.05 0.25 -0.04 3.68 3.95 2b9pK1 PRO 92 HD3 -0.00 0.11 0.26 -0.04 3.65 3.98 2b9pK1 LYS 93 H -0.01 0.11 0.17 -0.55 8.42 8.14 2b9pK1 LYS 93 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 2b9pK1 LYS 93 HB2 -0.00 0.24 -0.22 -0.04 1.87 1.85 2b9pK1 LYS 93 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 2b9pK1 LYS 93 HG2 -0.00 0.07 -0.11 -0.04 1.46 1.37 2b9pK1 LYS 93 HG3 -0.00 0.00 -0.06 -0.04 1.46 1.36 2b9pK1 LYS 93 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2b9pK1 LYS 93 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.65 2b9pK1 LYS 93 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2b9pK1 LYS 93 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2b9pK1 ARG 94 H -0.00 0.01 -0.77 -0.55 8.46 7.14 2b9pK1 ARG 94 HA -0.00 0.20 0.84 -0.75 4.34 4.63 2b9pK1 ARG 94 HB2 -0.00 0.05 -0.11 -0.04 1.90 1.79 2b9pK1 ARG 94 HB3 -0.00 -0.00 -0.14 -0.04 1.80 1.61 2b9pK1 ARG 94 HG2 -0.00 0.00 -0.27 -0.04 1.67 1.36 2b9pK1 ARG 94 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 2b9pK1 ARG 94 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 2b9pK1 ARG 94 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2b9pK1 LYS 95 H -0.01 0.47 0.20 -0.55 8.42 8.53 2b9pK1 LYS 95 HA -0.01 0.25 0.80 -0.75 4.32 4.61 2b9pK1 LYS 95 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.79 2b9pK1 LYS 95 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 2b9pK1 LYS 95 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 2b9pK1 LYS 95 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 2b9pK1 LYS 95 HD2 -0.01 0.07 -0.22 -0.04 1.69 1.50 2b9pK1 LYS 95 HD3 -0.01 -0.33 -0.31 -0.04 1.68 0.99 2b9pK1 LYS 95 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2b9pK1 LYS 95 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2b9pK1 ILE 96 H -0.01 -0.07 -0.10 -0.55 8.25 7.52 2b9pK1 ILE 96 HA -0.01 -0.05 0.44 -0.75 4.18 3.81 2b9pK1 ILE 96 HB -0.01 0.09 -0.01 -0.04 1.89 1.93 2b9pK1 ILE 96 HG12 -0.01 0.02 0.18 -0.04 1.49 1.64 2b9pK1 ILE 96 HG13 -0.01 -0.11 0.21 -0.04 1.21 1.26 2b9pK1 ILE 96 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 2b9pK1 ILE 96 HD13 -0.00 0.08 0.05 -0.04 0.88 0.96 2b9pK1 VAL 97 H -0.01 -0.17 0.37 -0.55 8.24 7.88 2b9pK1 VAL 97 HA -0.01 0.03 0.41 -0.75 4.13 3.81 2b9pK1 VAL 97 HB -0.01 -0.07 0.23 -0.04 2.12 2.23 2b9pK1 VAL 97 HG13 -0.01 0.11 -0.01 -0.04 0.97 1.02 2b9pK1 VAL 97 HG23 -0.01 0.11 -0.07 -0.04 0.95 0.94 2b9pK1 GLY 98 H -0.01 -0.01 0.31 -0.55 8.43 8.17 2b9pK1 GLY 98 HA2 -0.02 0.21 0.79 -0.51 4.01 4.48 2b9pK1 GLY 98 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 2b9pK1 LYS 99 H -0.01 0.31 -0.04 -0.55 8.42 8.12 2b9pK1 LYS 99 HA -0.01 0.00 0.58 -0.75 4.32 4.14 2b9pK1 LYS 99 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 2b9pK1 LYS 99 HB3 -0.01 0.11 0.04 -0.04 1.79 1.90 2b9pK1 LYS 99 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2b9pK1 LYS 99 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.28 2b9pK1 LYS 99 HD2 -0.01 -0.24 -0.43 -0.04 1.69 0.96 2b9pK1 LYS 99 HD3 -0.01 0.13 0.02 -0.04 1.68 1.78 2b9pK1 LYS 99 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2b9pK1 LYS 99 HE3 -0.01 -0.05 -0.12 -0.04 2.99 2.77 2b9pK1 VAL 100 H -0.01 0.34 0.26 -0.55 8.24 8.28 2b9pK1 VAL 100 HA -0.01 0.22 0.88 -0.75 4.13 4.47 2b9pK1 VAL 100 HB -0.01 0.01 0.11 -0.04 2.12 2.19 2b9pK1 VAL 100 HG13 -0.01 -0.24 0.15 -0.04 0.97 0.83 2b9pK1 VAL 100 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 2b9pK1 THR 101 H -0.00 0.24 0.18 -0.55 8.28 8.15 2b9pK1 THR 101 HA -0.00 0.22 0.59 -0.75 4.39 4.45 2b9pK1 THR 101 HB -0.00 -0.13 -0.00 -0.04 4.32 4.14 2b9pK1 THR 101 HG23 -0.00 0.02 -0.28 -0.04 1.22 0.92 2b9pK1 ARG 102 H -0.00 0.18 0.06 -0.55 8.46 8.15 2b9pK1 ARG 102 HA -0.00 0.13 0.45 -0.75 4.34 4.17 2b9pK1 ARG 102 HB2 -0.00 0.03 0.21 -0.04 1.90 2.10 2b9pK1 ARG 102 HB3 0.00 -0.03 0.21 -0.04 1.80 1.93 2b9pK1 ARG 102 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 2b9pK1 ARG 102 HG3 -0.00 0.05 0.05 -0.04 1.67 1.73 2b9pK1 ARG 102 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 2b9pK1 ARG 102 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 2b9pK1 LYS 103 H 0.00 0.19 0.09 -0.55 8.42 8.14 2b9pK1 LYS 103 HA 0.00 0.05 0.33 -0.75 4.32 3.95 2b9pK1 LYS 103 HB2 0.00 -0.05 0.01 -0.04 1.87 1.79 2b9pK1 LYS 103 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 2b9pK1 LYS 103 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 2b9pK1 LYS 103 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 2b9pK1 LYS 103 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 2b9pK1 LYS 103 HD3 0.00 -0.11 0.14 -0.04 1.68 1.67 2b9pK1 LYS 103 HE2 0.00 -0.03 0.06 -0.04 2.99 2.98 2b9pK1 LYS 103 HE3 0.00 0.06 0.03 -0.04 2.99 3.04 2b9pK1 GLN 104 H -0.00 0.02 -0.24 -0.55 8.47 7.71 2b9pK1 GLN 104 HA 0.00 0.03 0.37 -0.75 4.36 4.01 2b9pK1 GLN 104 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 2b9pK1 GLN 104 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.99 2b9pK1 GLN 104 HG2 -0.00 -0.00 -0.36 -0.04 2.40 2.00 2b9pK1 GLN 104 HG3 -0.00 0.03 -0.04 -0.04 2.39 2.34 2b9pK1 GLN 104 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 2b9pK1 GLN 104 HE22 -0.00 0.04 -0.16 -0.04 7.69 7.52 2b9pK1 ILE 105 H -0.00 1.05 0.05 -0.55 8.25 8.80 2b9pK1 ILE 105 HA 0.00 0.03 0.46 -0.75 4.18 3.92 2b9pK1 ILE 105 HB 0.00 -0.17 0.09 -0.04 1.89 1.77 2b9pK1 ILE 105 HG12 -0.00 -0.14 0.11 -0.04 1.49 1.42 2b9pK1 ILE 105 HG13 -0.00 1.09 0.59 -0.04 1.21 2.85 2b9pK1 ILE 105 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 2b9pK1 ILE 105 HD13 -0.00 -0.14 -0.10 -0.04 0.88 0.59 2b9pK1 GLU 106 H 0.00 0.11 -0.44 -0.55 8.60 7.72 2b9pK1 GLU 106 HA 0.00 -0.01 0.36 -0.75 4.29 3.89 2b9pK1 GLU 106 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 2b9pK1 GLU 106 HB3 0.00 -0.01 0.03 -0.04 1.99 1.98 2b9pK1 GLU 106 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 2b9pK1 GLU 106 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2b9pK1 GLU 107 H 0.00 0.70 -0.40 -0.55 8.60 8.35 2b9pK1 GLU 107 HA 0.00 0.07 0.69 -0.75 4.29 4.31 2b9pK1 GLU 107 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 2b9pK1 GLU 107 HB3 0.00 -0.10 -0.05 -0.04 1.99 1.79 2b9pK1 GLU 107 HG2 0.00 -0.13 -0.11 -0.04 2.34 2.05 2b9pK1 GLU 107 HG3 0.00 0.16 0.09 -0.04 2.34 2.56 2b9pK1 ILE 108 H 0.00 0.34 -0.23 -0.55 8.25 7.81 2b9pK1 ILE 108 HA 0.01 0.19 0.80 -0.75 4.18 4.42 2b9pK1 ILE 108 HB 0.00 0.05 0.23 -0.04 1.89 2.13 2b9pK1 ILE 108 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 2b9pK1 ILE 108 HG13 0.00 0.57 0.10 -0.04 1.21 1.84 2b9pK1 ILE 108 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2b9pK1 ILE 108 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 2b9pK1 ALA 109 H 0.01 0.54 0.11 -0.55 8.40 8.50 2b9pK1 ALA 109 HA 0.01 0.08 0.46 -0.75 4.34 4.13 2b9pK1 ALA 109 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 2b9pK1 LYS 110 H 0.01 0.19 -0.58 -0.55 8.42 7.49 2b9pK1 LYS 110 HA 0.01 0.04 0.44 -0.75 4.32 4.05 2b9pK1 LYS 110 HB2 0.01 0.12 -0.07 -0.04 1.87 1.89 2b9pK1 LYS 110 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 2b9pK1 LYS 110 HG2 0.00 -0.18 0.05 -0.04 1.46 1.29 2b9pK1 LYS 110 HG3 0.00 0.35 0.25 -0.04 1.46 2.02 2b9pK1 LYS 110 HD2 0.00 -0.12 0.14 -0.04 1.69 1.67 2b9pK1 LYS 110 HD3 0.00 -0.09 0.01 -0.04 1.68 1.56 2b9pK1 LYS 110 HE2 0.00 -0.17 -0.03 -0.04 2.99 2.76 2b9pK1 LYS 110 HE3 0.00 0.13 -0.35 -0.04 2.99 2.74 2b9pK1 THR 111 H 0.01 0.29 -0.77 -0.55 8.28 7.26 2b9pK1 THR 111 HA 0.01 0.15 0.77 -0.75 4.39 4.56 2b9pK1 THR 111 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2b9pK1 THR 111 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2b9pK1 LYS 112 H 0.01 0.07 -0.10 -0.55 8.42 7.85 2b9pK1 LYS 112 HA 0.01 0.17 0.71 -0.75 4.32 4.47 2b9pK1 LYS 112 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 2b9pK1 LYS 112 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2b9pK1 LYS 112 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.19 2b9pK1 LYS 112 HG3 0.02 0.05 -0.03 -0.04 1.46 1.46 2b9pK1 LYS 112 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 2b9pK1 LYS 112 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 2b9pK1 LYS 112 HE2 0.02 0.02 -0.17 -0.04 2.99 2.81 2b9pK1 LYS 112 HE3 0.02 0.17 -0.09 -0.04 2.99 3.05 2b9pK1 MET 113 H 0.01 0.23 -0.20 -0.55 8.47 7.97 2b9pK1 MET 113 HA 0.01 -0.04 0.28 -0.75 4.52 4.02 2b9pK1 MET 113 HB2 0.01 0.03 -0.08 -0.04 2.15 2.07 2b9pK1 MET 113 HB3 0.01 -0.02 0.00 -0.04 2.03 1.98 2b9pK1 MET 113 HG2 0.01 -0.00 -0.13 -0.04 2.63 2.47 2b9pK1 MET 113 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.48 2b9pK1 MET 113 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.86 2b9pK1 PRO 114 HA 0.01 -0.04 0.31 -0.51 4.44 4.22 2b9pK1 PRO 114 HB2 0.02 -0.10 0.29 -0.04 2.28 2.45 2b9pK1 PRO 114 HB3 0.02 -0.03 0.19 -0.04 2.02 2.15 2b9pK1 PRO 114 HG2 0.01 0.09 0.04 -0.04 2.03 2.14 2b9pK1 PRO 114 HG3 0.01 -0.04 0.03 -0.04 2.03 1.99 2b9pK1 PRO 114 HD2 0.01 -0.27 -1.73 -0.04 3.68 1.65 2b9pK1 PRO 114 HD3 0.01 0.02 -0.21 -0.04 3.65 3.44 2b9pK1 ASP 115 H 0.02 0.14 0.18 -0.55 8.40 8.20 2b9pK1 ASP 115 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 2b9pK1 ASP 115 HB2 0.02 -0.04 0.20 -0.04 2.71 2.84 2b9pK1 ASP 115 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 2b9pK1 LEU 116 H 0.01 0.17 -1.65 -0.55 8.37 6.36 2b9pK1 LEU 116 HA 0.01 -0.09 0.57 -0.75 4.35 4.09 2b9pK1 LEU 116 HB2 0.01 -0.07 -0.30 -0.04 1.64 1.24 2b9pK1 LEU 116 HB3 0.01 0.20 -0.21 -0.04 1.64 1.60 2b9pK1 LEU 116 HG 0.01 -0.09 -0.06 -0.04 1.64 1.46 2b9pK1 LEU 116 HD13 0.01 0.07 -0.06 -0.04 0.93 0.91 2b9pK1 LEU 116 HD23 0.01 -0.06 0.07 -0.04 0.89 0.88 2b9pK1 ASN 117 H 0.01 -0.05 0.13 -0.55 8.53 8.08 2b9pK1 ASN 117 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 2b9pK1 ASN 117 HB2 0.01 -0.08 0.01 -0.04 2.88 2.78 2b9pK1 ASN 117 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 2b9pK1 ASN 117 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2b9pK1 ASN 117 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 2b9pK1 ALA 118 H 0.01 0.02 0.19 -0.55 8.40 8.06 2b9pK1 ALA 118 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2b9pK1 ALA 118 HB3 0.01 -0.06 0.03 -0.04 1.41 1.35 2b9pK1 ASN 119 H 0.01 0.01 0.08 -0.55 8.53 8.08 2b9pK1 ASN 119 HA 0.01 0.33 0.83 -0.75 4.76 5.18 2b9pK1 ASN 119 HB2 0.01 -0.08 0.14 -0.04 2.88 2.91 2b9pK1 ASN 119 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 2b9pK1 ASN 119 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 2b9pK1 ASN 119 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.59 2b9pK1 SER 120 H 0.01 0.37 -0.01 -0.55 8.46 8.28 2b9pK1 SER 120 HA 0.00 0.17 0.80 -0.75 4.49 4.72 2b9pK1 SER 120 HB2 0.00 0.09 -0.18 -0.04 3.95 3.82 2b9pK1 SER 120 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 2b9pK1 LEU 121 H 0.00 0.19 0.09 -0.55 8.37 8.10 2b9pK1 LEU 121 HA 0.00 0.11 0.29 -0.75 4.35 4.00 2b9pK1 LEU 121 HB2 0.00 -0.15 0.21 -0.04 1.64 1.67 2b9pK1 LEU 121 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2b9pK1 LEU 121 HG 0.00 0.01 0.12 -0.04 1.64 1.73 2b9pK1 LEU 121 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2b9pK1 LEU 121 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2b9pK1 GLU 122 H 0.00 0.13 0.01 -0.55 8.60 8.20 2b9pK1 GLU 122 HA 0.00 0.03 0.32 -0.75 4.29 3.89 2b9pK1 GLU 122 HB2 0.00 -0.11 0.01 -0.04 2.09 1.96 2b9pK1 GLU 122 HB3 0.00 0.07 -0.00 -0.04 1.99 2.03 2b9pK1 GLU 122 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 2b9pK1 GLU 122 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 2b9pK1 ALA 123 H 0.00 0.01 -0.26 -0.55 8.40 7.60 2b9pK1 ALA 123 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2b9pK1 ALA 123 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2b9pK1 ALA 124 H 0.01 0.49 0.13 -0.55 8.40 8.48 2b9pK1 ALA 124 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 2b9pK1 ALA 124 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2b9pK1 MET 125 H 0.01 0.39 -0.21 -0.55 8.47 8.11 2b9pK1 MET 125 HA 0.00 -0.03 0.30 -0.75 4.52 4.04 2b9pK1 MET 125 HB2 0.00 0.06 -0.07 -0.04 2.15 2.10 2b9pK1 MET 125 HB3 0.00 -0.09 -0.03 -0.04 2.03 1.88 2b9pK1 MET 125 HG2 0.00 0.07 -0.74 -0.04 2.63 1.93 2b9pK1 MET 125 HG3 0.00 -0.07 -0.12 -0.04 2.56 2.34 2b9pK1 MET 125 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2b9pK1 LYS 126 H 0.00 0.83 -0.07 -0.55 8.42 8.63 2b9pK1 LYS 126 HA 0.00 -0.08 0.36 -0.75 4.32 3.85 2b9pK1 LYS 126 HB2 0.00 0.07 0.19 -0.04 1.87 2.09 2b9pK1 LYS 126 HB3 0.00 -0.10 0.04 -0.04 1.79 1.69 2b9pK1 LYS 126 HG2 0.00 -0.17 -0.01 -0.04 1.46 1.25 2b9pK1 LYS 126 HG3 0.00 1.43 0.27 -0.04 1.46 3.13 2b9pK1 LYS 126 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 2b9pK1 LYS 126 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 2b9pK1 LYS 126 HE2 0.00 0.02 -0.16 -0.04 2.99 2.82 2b9pK1 LYS 126 HE3 0.00 -0.88 -1.11 -0.04 2.99 0.97 2b9pK1 ILE 127 H 0.01 0.53 0.00 -0.55 8.25 8.24 2b9pK1 ILE 127 HA 0.01 -0.02 0.45 -0.75 4.18 3.86 2b9pK1 ILE 127 HB 0.01 0.22 0.16 -0.04 1.89 2.24 2b9pK1 ILE 127 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 2b9pK1 ILE 127 HG13 0.01 0.05 0.07 -0.04 1.21 1.30 2b9pK1 ILE 127 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2b9pK1 ILE 127 HD13 0.01 -0.01 0.07 -0.04 0.88 0.90 2b9pK1 ILE 128 H 0.01 0.47 -0.30 -0.55 8.25 7.87 2b9pK1 ILE 128 HA 0.01 -0.06 0.49 -0.75 4.18 3.87 2b9pK1 ILE 128 HB 0.00 0.35 0.22 -0.04 1.89 2.43 2b9pK1 ILE 128 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 2b9pK1 ILE 128 HG13 0.01 0.18 0.05 -0.04 1.21 1.40 2b9pK1 ILE 128 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 2b9pK1 ILE 128 HD13 0.01 -0.04 0.02 -0.04 0.88 0.83 2b9pK1 GLU 129 H 0.00 0.46 -0.01 -0.55 8.60 8.50 2b9pK1 GLU 129 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2b9pK1 GLU 129 HB2 0.00 -0.08 0.09 -0.04 2.09 2.06 2b9pK1 GLU 129 HB3 0.00 0.17 0.19 -0.04 1.99 2.31 2b9pK1 GLU 129 HG2 0.00 -0.06 0.02 -0.04 2.34 2.25 2b9pK1 GLU 129 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 2b9pK1 GLY 130 H 0.00 0.35 -0.33 -0.55 8.43 7.91 2b9pK1 GLY 130 HA2 0.00 0.04 0.47 -0.51 4.01 4.01 2b9pK1 GLY 130 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2b9pK1 THR 131 H 0.01 0.69 0.17 -0.55 8.28 8.60 2b9pK1 THR 131 HA 0.01 0.01 0.47 -0.75 4.39 4.13 2b9pK1 THR 131 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 2b9pK1 THR 131 HG23 0.02 0.02 0.14 -0.04 1.22 1.36 2b9pK1 ALA 132 H 0.00 0.59 0.01 -0.55 8.40 8.45 2b9pK1 ALA 132 HA -0.02 -0.11 0.41 -0.75 4.34 3.87 2b9pK1 ALA 132 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 2b9pK1 LYS 133 H -0.00 0.25 -1.35 -0.55 8.42 6.76 2b9pK1 LYS 133 HA -0.01 0.03 0.64 -0.75 4.32 4.23 2b9pK1 LYS 133 HB2 0.00 0.30 0.24 -0.04 1.87 2.37 2b9pK1 LYS 133 HB3 -0.00 -0.14 -0.01 -0.04 1.79 1.61 2b9pK1 LYS 133 HG2 -0.00 -0.24 -0.02 -0.04 1.46 1.15 2b9pK1 LYS 133 HG3 -0.00 1.06 0.24 -0.04 1.46 2.72 2b9pK1 LYS 133 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 2b9pK1 LYS 133 HD3 -0.00 -0.11 -0.01 -0.04 1.68 1.52 2b9pK1 LYS 133 HE2 -0.00 -0.13 -0.01 -0.04 2.99 2.81 2b9pK1 LYS 133 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 2b9pK1 SER 134 H 0.00 0.40 0.24 -0.55 8.46 8.56 2b9pK1 SER 134 HA 0.00 0.06 0.38 -0.75 4.49 4.18 2b9pK1 SER 134 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 2b9pK1 SER 134 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 2b9pK1 MET 135 H -0.01 0.20 -0.31 -0.55 8.47 7.81 2b9pK1 MET 135 HA -0.01 0.16 0.73 -0.75 4.52 4.65 2b9pK1 MET 135 HB2 -0.03 0.01 0.01 -0.04 2.15 2.11 2b9pK1 MET 135 HB3 -0.04 -0.09 0.09 -0.04 2.03 1.94 2b9pK1 MET 135 HG2 -0.05 -0.03 -0.04 -0.04 2.63 2.47 2b9pK1 MET 135 HG3 -0.13 0.10 -0.07 -0.04 2.56 2.42 2b9pK1 MET 135 HE3 -0.09 0.05 -0.06 -0.04 2.10 1.96 2b9pK1 GLY 136 H -0.02 -0.07 0.02 -0.55 8.43 7.81 2b9pK1 GLY 136 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.73 2b9pK1 GLY 136 HA3 -0.02 0.02 0.49 -0.51 4.01 3.99 2b9pK1 ILE 137 H -0.02 -0.18 0.20 -0.55 8.25 7.70 2b9pK1 ILE 137 HA -0.02 0.22 0.82 -0.75 4.18 4.45 2b9pK1 ILE 137 HB -0.02 -0.22 0.43 -0.04 1.89 2.04 2b9pK1 ILE 137 HG12 -0.04 0.08 -0.01 -0.04 1.49 1.48 2b9pK1 ILE 137 HG13 -0.04 -0.18 0.09 -0.04 1.21 1.03 2b9pK1 ILE 137 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.82 2b9pK1 ILE 137 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.75 2b9pK1 GLU 138 H -0.01 0.36 0.19 -0.55 8.60 8.59 2b9pK1 GLU 138 HA -0.01 0.10 0.39 -0.75 4.29 4.02 2b9pK1 GLU 138 HB2 -0.01 -0.03 -0.10 -0.04 2.09 1.92 2b9pK1 GLU 138 HB3 -0.01 -0.02 -0.13 -0.04 1.99 1.79 2b9pK1 GLU 138 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 2b9pK1 GLU 138 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 2b9pK1 VAL 139 H -0.00 0.21 0.06 -0.55 8.24 7.95 2b9pK1 VAL 139 HA -0.00 0.10 0.47 -0.75 4.13 3.94 2b9pK1 VAL 139 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 2b9pK1 VAL 139 HG13 -0.00 0.03 0.02 -0.04 0.97 0.98 2b9pK1 VAL 139 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 2b9pK1 VAL 140 H -0.01 0.50 -0.55 -0.55 8.24 7.63 2b9pK1 VAL 140 HA -0.00 0.15 0.24 -0.75 4.13 3.77 2b9pK1 VAL 140 HB -0.01 0.04 0.03 -0.04 2.12 2.14 2b9pK1 VAL 140 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.92 2b9pK1 VAL 140 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.73