============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 13 1.000 -38.623 -20.795 13.163 -99.200 -91.000 PHE 19 1.000 -46.650 -16.488 3.861 -99.200 -91.000 TYR 24 0.840 -52.384 -26.548 -0.858 -99.200 -91.000 HIS 31 0.900 -62.263 -25.248 1.947 -99.200 -91.000 PHE 34 1.000 -48.969 -25.427 12.207 -99.200 -91.000 TYR 50 0.840 -36.597 -19.608 8.028 -99.200 -91.000 TYR 51 0.840 -34.580 -25.925 2.278 -99.200 -91.000 TYR 66 0.840 -50.413 -31.069 2.515 -99.200 -91.000 TRP 71 1.040 -35.775 -15.797 -1.020 -99.200 -91.000 TRP6 71 1.020 -36.099 -14.149 -2.664 -99.200 -91.000 TRP 75 1.040 -32.983 -8.083 4.122 -99.200 -91.000 TRP6 75 1.020 -32.529 -6.828 2.227 -99.200 -91.000 PHE 78 1.000 -40.733 -11.275 -1.330 -99.200 -91.000 PHE 84 1.000 -48.437 -26.409 1.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9pH1 GLY 4 HA2 0.01 -0.10 0.24 -0.51 4.01 3.64 2w9pH1 GLY 4 HA3 0.01 -0.03 0.16 -0.51 4.01 3.65 2w9pH1 ILE 5 H 0.00 0.07 0.10 -0.55 8.25 7.87 2w9pH1 ILE 5 HA 0.06 0.20 0.83 -0.75 4.18 4.51 2w9pH1 ILE 5 HB 0.03 -0.02 -0.12 -0.04 1.89 1.74 2w9pH1 ILE 5 HG12 -0.07 -0.00 -0.01 -0.04 1.49 1.37 2w9pH1 ILE 5 HG13 -0.02 -0.02 0.13 -0.04 1.21 1.25 2w9pH1 ILE 5 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2w9pH1 ILE 5 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 2w9pH1 VAL 6 H 0.05 0.74 0.38 -0.55 8.24 8.86 2w9pH1 VAL 6 HA 0.02 0.08 0.73 -0.75 4.13 4.21 2w9pH1 VAL 6 HB 0.04 -0.07 0.24 -0.04 2.12 2.29 2w9pH1 VAL 6 HG13 0.03 0.03 0.03 -0.04 0.97 1.02 2w9pH1 VAL 6 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2w9pH1 ASN 7 H 0.02 0.11 0.11 -0.55 8.53 8.22 2w9pH1 ASN 7 HA 0.03 0.04 0.56 -0.75 4.76 4.62 2w9pH1 ASN 7 HB2 0.01 -0.04 0.04 -0.04 2.88 2.84 2w9pH1 ASN 7 HB3 -0.00 0.03 0.16 -0.04 2.79 2.94 2w9pH1 ASN 7 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2w9pH1 ASN 7 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 2w9pH1 VAL 8 H -0.03 0.42 0.32 -0.55 8.24 8.40 2w9pH1 VAL 8 HA -0.01 0.23 0.85 -0.75 4.13 4.44 2w9pH1 VAL 8 HB -0.22 -0.04 0.02 -0.04 2.12 1.84 2w9pH1 VAL 8 HG13 -0.54 -0.02 -0.20 -0.04 0.97 0.17 2w9pH1 VAL 8 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2w9pH1 PRO 9 HA 0.01 -0.04 0.72 -0.51 4.44 4.62 2w9pH1 PRO 9 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 2w9pH1 PRO 9 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2w9pH1 PRO 9 HG2 0.03 0.05 0.03 -0.04 2.03 2.11 2w9pH1 PRO 9 HG3 0.02 0.04 0.00 -0.04 2.03 2.05 2w9pH1 PRO 9 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 2w9pH1 PRO 9 HD3 0.02 0.23 -0.27 -0.04 3.65 3.59 2w9pH1 ASN 10 H 0.02 0.16 0.13 -0.55 8.53 8.29 2w9pH1 ASN 10 HA 0.04 0.07 0.34 -0.75 4.76 4.46 2w9pH1 ASN 10 HB2 0.09 0.12 -0.03 -0.04 2.88 3.02 2w9pH1 ASN 10 HB3 0.07 -0.03 0.08 -0.04 2.79 2.87 2w9pH1 ASN 10 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 2w9pH1 ASN 10 HD22 0.04 0.01 0.04 -0.04 7.74 7.78 2w9pH1 PRO 11 HA -0.11 0.06 -0.01 -0.51 4.44 3.88 2w9pH1 PRO 11 HB2 0.01 0.00 -0.27 -0.04 2.28 1.98 2w9pH1 PRO 11 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 2w9pH1 PRO 11 HG2 0.04 0.06 -0.07 -0.04 2.03 2.01 2w9pH1 PRO 11 HG3 0.01 0.18 -0.04 -0.04 2.03 2.15 2w9pH1 PRO 11 HD2 0.03 0.08 0.12 -0.04 3.68 3.86 2w9pH1 PRO 11 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2w9pH1 ASN 12 H 0.09 0.07 -0.48 -0.55 8.53 7.66 2w9pH1 ASN 12 HA 0.18 0.11 0.66 -0.75 4.76 4.95 2w9pH1 ASN 12 HB2 0.08 -0.00 0.00 -0.04 2.88 2.92 2w9pH1 ASN 12 HB3 0.11 -0.01 0.15 -0.04 2.79 3.00 2w9pH1 ASN 12 HD21 0.04 0.27 -0.00 -0.04 7.03 7.30 2w9pH1 ASN 12 HD22 0.05 -0.08 -0.04 -0.04 7.74 7.62 2w9pH1 ASN 13 H 0.25 0.52 -0.14 -0.55 8.53 8.62 2w9pH1 ASN 13 HA 0.08 0.08 0.45 -0.75 4.76 4.62 2w9pH1 ASN 13 HB2 0.21 -0.13 0.06 -0.04 2.88 2.99 2w9pH1 ASN 13 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 2w9pH1 ASN 13 HD21 0.21 0.22 0.15 -0.04 7.03 7.56 2w9pH1 ASN 13 HD22 0.62 -0.16 0.04 -0.04 7.74 8.20 2w9pH1 THR 14 H -0.00 0.20 0.19 -0.55 8.28 8.11 2w9pH1 THR 14 HA -0.01 0.08 0.38 -0.75 4.39 4.08 2w9pH1 THR 14 HB -0.04 0.00 0.13 -0.04 4.32 4.37 2w9pH1 THR 14 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.12 2w9pH1 LYS 15 H -0.24 0.08 -0.39 -0.55 8.42 7.31 2w9pH1 LYS 15 HA -0.30 0.09 0.39 -0.75 4.32 3.75 2w9pH1 LYS 15 HB2 -0.41 0.03 0.06 -0.04 1.87 1.51 2w9pH1 LYS 15 HB3 -1.02 -0.04 0.05 -0.04 1.79 0.75 2w9pH1 LYS 15 HG2 -0.78 0.04 -0.03 -0.04 1.46 0.65 2w9pH1 LYS 15 HG3 -1.56 0.01 -0.15 -0.04 1.46 -0.29 2w9pH1 LYS 15 HD2 -0.24 0.01 -0.01 -0.04 1.69 1.41 2w9pH1 LYS 15 HD3 -0.18 0.02 -0.04 -0.04 1.68 1.44 2w9pH1 LYS 15 HE2 -0.28 -0.03 0.03 -0.04 2.99 2.66 2w9pH1 LYS 15 HE3 -0.15 0.03 -0.04 -0.04 2.99 2.80 2w9pH1 PHE 16 H -0.39 0.28 -0.19 -0.55 8.34 7.49 2w9pH1 PHE 16 HA -0.16 0.00 0.33 -0.75 4.62 4.03 2w9pH1 PHE 16 HB2 -0.03 0.24 0.07 -0.04 3.15 3.39 2w9pH1 PHE 16 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.98 2w9pH1 PHE 16 HD2 -0.21 -0.00 -0.08 -0.04 7.28 6.95 2w9pH1 PHE 16 HE2 -0.21 0.05 -0.07 -0.04 7.38 7.11 2w9pH1 PHE 16 HZ 0.07 0.04 -0.06 -0.04 7.32 7.33 2w9pH1 GLN 17 H 0.02 0.51 -0.17 -0.55 8.47 8.28 2w9pH1 GLN 17 HA -0.15 0.00 0.43 -0.75 4.36 3.88 2w9pH1 GLN 17 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2w9pH1 GLN 17 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 2w9pH1 GLN 17 HG2 0.28 -0.11 -0.00 -0.04 2.40 2.53 2w9pH1 GLN 17 HG3 0.12 0.23 -0.32 -0.04 2.39 2.37 2w9pH1 GLN 17 HE21 0.15 -0.00 0.01 -0.04 6.97 7.08 2w9pH1 GLN 17 HE22 0.38 -0.03 0.01 -0.04 7.69 8.01 2w9pH1 GLU 18 H -0.11 0.64 -0.18 -0.55 8.60 8.41 2w9pH1 GLU 18 HA -0.10 0.02 0.38 -0.75 4.29 3.84 2w9pH1 GLU 18 HB2 -0.13 0.11 0.07 -0.04 2.09 2.11 2w9pH1 GLU 18 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.85 2w9pH1 GLU 18 HG2 -0.10 0.31 0.08 -0.04 2.34 2.60 2w9pH1 GLU 18 HG3 -0.09 -0.04 0.00 -0.04 2.34 2.18 2w9pH1 LEU 19 H -0.11 0.49 -0.10 -0.55 8.37 8.10 2w9pH1 LEU 19 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2w9pH1 LEU 19 HB2 -0.09 0.19 0.17 -0.04 1.64 1.87 2w9pH1 LEU 19 HB3 -0.00 -0.00 0.13 -0.04 1.64 1.72 2w9pH1 LEU 19 HG 0.02 -0.05 -0.06 -0.04 1.64 1.51 2w9pH1 LEU 19 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 2w9pH1 LEU 19 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 2w9pH1 ALA 20 H -0.06 0.66 -0.05 -0.55 8.40 8.40 2w9pH1 ALA 20 HA 0.01 -0.04 0.29 -0.75 4.34 3.84 2w9pH1 ALA 20 HB3 -0.14 0.02 0.03 -0.04 1.41 1.27 2w9pH1 ARG 21 H -0.25 0.54 -0.31 -0.55 8.46 7.89 2w9pH1 ARG 21 HA -0.21 -0.04 0.38 -0.75 4.34 3.71 2w9pH1 ARG 21 HB2 -0.18 0.19 0.25 -0.04 1.90 2.12 2w9pH1 ARG 21 HB3 -0.06 0.01 -0.02 -0.04 1.80 1.70 2w9pH1 ARG 21 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 2w9pH1 ARG 21 HG3 -0.28 -0.02 0.02 -0.04 1.67 1.34 2w9pH1 ARG 21 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 2w9pH1 ARG 21 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 2w9pH1 PHE 22 H 0.10 0.63 -0.21 -0.55 8.34 8.31 2w9pH1 PHE 22 HA -0.08 -0.01 0.47 -0.75 4.62 4.25 2w9pH1 PHE 22 HB2 -0.08 -0.04 0.11 -0.04 3.15 3.10 2w9pH1 PHE 22 HB3 -0.09 0.36 0.30 -0.04 3.06 3.59 2w9pH1 PHE 22 HD2 -0.07 0.06 0.01 -0.04 7.28 7.24 2w9pH1 PHE 22 HE2 -0.08 -0.03 -0.12 -0.04 7.38 7.11 2w9pH1 PHE 22 HZ -0.11 0.03 -0.28 -0.04 7.32 6.91 2w9pH1 ALA 23 H -0.09 0.43 -0.07 -0.55 8.40 8.12 2w9pH1 ALA 23 HA -0.62 -0.01 0.30 -0.75 4.34 3.26 2w9pH1 ALA 23 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 2w9pH1 ILE 24 H -0.12 0.63 -0.28 -0.55 8.25 7.93 2w9pH1 ILE 24 HA -0.30 -0.03 0.36 -0.75 4.18 3.46 2w9pH1 ILE 24 HB -0.04 0.18 0.18 -0.04 1.89 2.16 2w9pH1 ILE 24 HG12 0.11 -0.04 -0.09 -0.04 1.49 1.43 2w9pH1 ILE 24 HG13 0.16 0.01 -0.07 -0.04 1.21 1.26 2w9pH1 ILE 24 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.82 2w9pH1 ILE 24 HD13 0.22 -0.02 -0.23 -0.04 0.88 0.81 2w9pH1 GLN 25 H -0.14 0.57 -0.08 -0.55 8.47 8.27 2w9pH1 GLN 25 HA -0.10 -0.06 0.32 -0.75 4.36 3.77 2w9pH1 GLN 25 HB2 -0.04 0.08 0.16 -0.04 2.15 2.30 2w9pH1 GLN 25 HB3 -0.08 0.16 0.25 -0.04 2.02 2.31 2w9pH1 GLN 25 HG2 -0.01 0.00 -0.06 -0.04 2.40 2.29 2w9pH1 GLN 25 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 2w9pH1 GLN 25 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2w9pH1 GLN 25 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 2w9pH1 ASP 26 H -0.38 0.52 -0.15 -0.55 8.40 7.84 2w9pH1 ASP 26 HA -0.18 0.04 0.37 -0.75 4.63 4.11 2w9pH1 ASP 26 HB2 -0.52 0.04 0.12 -0.04 2.71 2.32 2w9pH1 ASP 26 HB3 -0.27 0.01 -0.06 -0.04 2.70 2.35 2w9pH1 TYR 27 H -0.35 0.60 -0.12 -0.55 8.29 7.87 2w9pH1 TYR 27 HA -0.34 -0.04 0.29 -0.75 4.56 3.71 2w9pH1 TYR 27 HB2 -1.34 0.01 0.08 -0.04 3.06 1.78 2w9pH1 TYR 27 HB3 -0.71 0.15 0.19 -0.04 2.98 2.56 2w9pH1 TYR 27 HD2 -0.25 -0.00 -0.07 -0.04 7.15 6.79 2w9pH1 TYR 27 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.76 2w9pH1 ASN 28 H -0.15 0.68 0.00 -0.55 8.53 8.52 2w9pH1 ASN 28 HA -0.34 -0.25 0.52 -0.75 4.76 3.94 2w9pH1 ASN 28 HB2 -0.14 0.06 0.11 -0.04 2.88 2.87 2w9pH1 ASN 28 HB3 -0.20 0.12 0.01 -0.04 2.79 2.68 2w9pH1 ASN 28 HD21 0.00 0.18 -0.02 -0.04 7.03 7.15 2w9pH1 ASN 28 HD22 -0.06 -0.01 -0.31 -0.04 7.74 7.32 2w9pH1 LYS 29 H -0.17 0.59 -0.08 -0.55 8.42 8.21 2w9pH1 LYS 29 HA -0.14 0.00 0.34 -0.75 4.32 3.77 2w9pH1 LYS 29 HB2 -0.11 0.24 0.19 -0.04 1.87 2.14 2w9pH1 LYS 29 HB3 -0.08 -0.07 0.21 -0.04 1.79 1.81 2w9pH1 LYS 29 HG2 -0.07 -0.04 0.07 -0.04 1.46 1.38 2w9pH1 LYS 29 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.35 2w9pH1 LYS 29 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 2w9pH1 LYS 29 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.60 2w9pH1 LYS 29 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.95 2w9pH1 LYS 29 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 2w9pH1 LYS 30 H -0.25 0.24 -0.72 -0.55 8.42 7.15 2w9pH1 LYS 30 HA -0.11 0.16 0.93 -0.75 4.32 4.55 2w9pH1 LYS 30 HB2 -0.16 0.02 0.11 -0.04 1.87 1.80 2w9pH1 LYS 30 HB3 -0.09 -0.06 -0.02 -0.04 1.79 1.57 2w9pH1 LYS 30 HG2 -0.07 -0.00 0.09 -0.04 1.46 1.44 2w9pH1 LYS 30 HG3 -0.10 0.12 -0.17 -0.04 1.46 1.26 2w9pH1 LYS 30 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.45 2w9pH1 LYS 30 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2w9pH1 LYS 30 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2w9pH1 LYS 30 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2w9pH1 GLN 31 H -0.37 0.40 0.24 -0.55 8.47 8.20 2w9pH1 GLN 31 HA -0.16 0.09 0.67 -0.75 4.36 4.21 2w9pH1 GLN 31 HB2 -0.58 0.01 0.20 -0.04 2.15 1.74 2w9pH1 GLN 31 HB3 -0.69 -0.04 0.09 -0.04 2.02 1.33 2w9pH1 GLN 31 HG2 0.09 -0.04 0.05 -0.04 2.40 2.47 2w9pH1 GLN 31 HG3 -0.05 -0.00 0.10 -0.04 2.39 2.39 2w9pH1 GLN 31 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2w9pH1 GLN 31 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 2w9pH1 ASN 32 H -0.22 0.01 -0.83 -0.55 8.53 6.94 2w9pH1 ASN 32 HA -0.23 0.37 0.46 -0.75 4.76 4.62 2w9pH1 ASN 32 HB2 -0.10 0.02 -0.02 -0.04 2.88 2.74 2w9pH1 ASN 32 HB3 -0.08 -0.03 0.16 -0.04 2.79 2.80 2w9pH1 ASN 32 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 2w9pH1 ASN 32 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 2w9pH1 ALA 33 H -0.37 0.16 0.16 -0.55 8.40 7.80 2w9pH1 ALA 33 HA -0.06 0.30 1.00 -0.75 4.34 4.82 2w9pH1 ALA 33 HB3 -0.15 -0.03 0.01 -0.04 1.41 1.19 2w9pH1 HIS 34 H 0.12 0.13 0.04 -0.55 8.41 8.16 2w9pH1 HIS 34 HA -0.00 0.22 0.71 -0.75 4.63 4.81 2w9pH1 HIS 34 HB2 0.02 0.02 0.15 -0.04 3.26 3.40 2w9pH1 HIS 34 HB3 0.01 -0.05 0.22 -0.04 3.20 3.34 2w9pH1 HIS 34 HD2 -0.01 0.00 -0.25 -0.04 6.97 6.67 2w9pH1 HIS 34 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 2w9pH1 LEU 35 H 0.05 0.17 -0.07 -0.55 8.37 7.98 2w9pH1 LEU 35 HA 0.10 0.18 1.24 -0.75 4.35 5.12 2w9pH1 LEU 35 HB2 0.08 0.07 -0.32 -0.04 1.64 1.42 2w9pH1 LEU 35 HB3 0.12 -0.09 -0.05 -0.04 1.64 1.58 2w9pH1 LEU 35 HG 0.15 -0.08 -0.02 -0.04 1.64 1.66 2w9pH1 LEU 35 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.75 2w9pH1 LEU 35 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 2w9pH1 GLU 36 H 0.08 0.37 0.26 -0.55 8.60 8.76 2w9pH1 GLU 36 HA 0.09 0.12 0.68 -0.75 4.29 4.43 2w9pH1 GLU 36 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 2w9pH1 GLU 36 HB3 0.08 0.07 0.05 -0.04 1.99 2.14 2w9pH1 GLU 36 HG2 0.07 0.00 -0.02 -0.04 2.34 2.34 2w9pH1 GLU 36 HG3 0.05 -0.00 0.01 -0.04 2.34 2.36 2w9pH1 PHE 37 H 0.22 0.13 0.13 -0.55 8.34 8.28 2w9pH1 PHE 37 HA 0.05 -0.00 0.48 -0.75 4.62 4.39 2w9pH1 PHE 37 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 2w9pH1 PHE 37 HB3 0.03 0.02 0.08 -0.04 3.06 3.15 2w9pH1 PHE 37 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 2w9pH1 PHE 37 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 2w9pH1 PHE 37 HZ 0.05 -0.20 0.03 -0.04 7.32 7.16 2w9pH1 VAL 38 H -0.31 0.40 0.40 -0.55 8.24 8.18 2w9pH1 VAL 38 HA -0.21 0.16 0.85 -0.75 4.13 4.17 2w9pH1 VAL 38 HB -0.18 0.09 0.03 -0.04 2.12 2.03 2w9pH1 VAL 38 HG13 -0.11 0.00 -0.09 -0.04 0.97 0.73 2w9pH1 VAL 38 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.71 2w9pH1 GLU 39 H -0.47 0.42 0.29 -0.55 8.60 8.30 2w9pH1 GLU 39 HA -1.01 0.04 0.43 -0.75 4.29 3.00 2w9pH1 GLU 39 HB2 -0.14 0.03 0.14 -0.04 2.09 2.08 2w9pH1 GLU 39 HB3 -0.22 -0.02 -0.37 -0.04 1.99 1.34 2w9pH1 GLU 39 HG2 -0.05 0.18 -0.47 -0.04 2.34 1.96 2w9pH1 GLU 39 HG3 -0.03 -0.00 -0.07 -0.04 2.34 2.20 2w9pH1 ASN 40 H 0.40 0.15 0.09 -0.55 8.53 8.63 2w9pH1 ASN 40 HA 0.22 -0.11 0.67 -0.75 4.76 4.79 2w9pH1 ASN 40 HB2 0.16 0.00 -0.14 -0.04 2.88 2.86 2w9pH1 ASN 40 HB3 0.12 0.07 -0.00 -0.04 2.79 2.94 2w9pH1 ASN 40 HD21 0.12 0.09 -0.53 -0.04 7.03 6.67 2w9pH1 ASN 40 HD22 0.20 0.33 -0.07 -0.04 7.74 8.16 2w9pH1 LEU 41 H 0.06 0.25 0.45 -0.55 8.37 8.58 2w9pH1 LEU 41 HA 0.01 0.12 0.78 -0.75 4.35 4.51 2w9pH1 LEU 41 HB2 0.01 0.06 -0.00 -0.04 1.64 1.67 2w9pH1 LEU 41 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 2w9pH1 LEU 41 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 2w9pH1 LEU 41 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2w9pH1 LEU 41 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2w9pH1 ASN 42 H 0.04 0.51 0.30 -0.55 8.53 8.83 2w9pH1 ASN 42 HA 0.00 0.10 0.72 -0.75 4.76 4.83 2w9pH1 ASN 42 HB2 0.00 0.11 -0.07 -0.04 2.88 2.88 2w9pH1 ASN 42 HB3 0.01 -0.06 -0.08 -0.04 2.79 2.62 2w9pH1 ASN 42 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 2w9pH1 ASN 42 HD22 -0.00 0.02 0.07 -0.04 7.74 7.79 2w9pH1 VAL 43 H -0.03 0.23 0.23 -0.55 8.24 8.12 2w9pH1 VAL 43 HA 0.01 0.27 0.97 -0.75 4.13 4.63 2w9pH1 VAL 43 HB -0.28 -0.04 0.04 -0.04 2.12 1.81 2w9pH1 VAL 43 HG13 -0.28 -0.01 -0.21 -0.04 0.97 0.44 2w9pH1 VAL 43 HG23 -0.13 -0.02 -0.18 -0.04 0.95 0.57 2w9pH1 LYS 44 H 0.15 0.47 0.20 -0.55 8.42 8.69 2w9pH1 LYS 44 HA 0.07 0.17 0.95 -0.75 4.32 4.76 2w9pH1 LYS 44 HB2 0.27 -0.05 0.07 -0.04 1.87 2.12 2w9pH1 LYS 44 HB3 0.12 0.07 -0.09 -0.04 1.79 1.85 2w9pH1 LYS 44 HG2 0.03 0.03 -0.11 -0.04 1.46 1.38 2w9pH1 LYS 44 HG3 0.06 -0.02 -0.32 -0.04 1.46 1.14 2w9pH1 LYS 44 HD2 -0.04 0.00 -0.09 -0.04 1.69 1.53 2w9pH1 LYS 44 HD3 0.00 0.01 -0.13 -0.04 1.68 1.52 2w9pH1 LYS 44 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 2w9pH1 LYS 44 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2w9pH1 GLU 45 H 0.10 0.75 0.27 -0.55 8.60 9.17 2w9pH1 GLU 45 HA -0.08 0.11 0.79 -0.75 4.29 4.35 2w9pH1 GLU 45 HB2 0.14 -0.07 -0.02 -0.04 2.09 2.09 2w9pH1 GLU 45 HB3 0.06 0.24 0.19 -0.04 1.99 2.43 2w9pH1 GLU 45 HG2 -0.05 0.00 -0.21 -0.04 2.34 2.04 2w9pH1 GLU 45 HG3 -0.22 -0.06 -0.03 -0.04 2.34 1.99 2w9pH1 GLN 46 H -0.10 0.43 0.34 -0.55 8.47 8.60 2w9pH1 GLN 46 HA 0.05 0.16 0.64 -0.75 4.36 4.46 2w9pH1 GLN 46 HB2 0.23 -0.01 -0.15 -0.04 2.15 2.18 2w9pH1 GLN 46 HB3 0.19 -0.06 0.01 -0.04 2.02 2.12 2w9pH1 GLN 46 HG2 0.08 0.10 -0.18 -0.04 2.40 2.36 2w9pH1 GLN 46 HG3 0.08 0.15 -0.15 -0.04 2.39 2.42 2w9pH1 GLN 46 HE21 0.08 -0.06 -0.09 -0.04 6.97 6.86 2w9pH1 GLN 46 HE22 0.06 0.13 -0.09 -0.04 7.69 7.76 2w9pH1 VAL 47 H 0.03 0.26 0.17 -0.55 8.24 8.15 2w9pH1 VAL 47 HA 0.04 0.00 0.63 -0.75 4.13 4.06 2w9pH1 VAL 47 HB 0.04 0.05 0.18 -0.04 2.12 2.35 2w9pH1 VAL 47 HG13 0.06 0.04 -0.17 -0.04 0.97 0.87 2w9pH1 VAL 47 HG23 0.02 -0.00 0.07 -0.04 0.95 1.01 2w9pH1 VAL 48 H 0.14 0.07 0.02 -0.55 8.24 7.91 2w9pH1 VAL 48 HA 0.07 0.25 0.80 -0.75 4.13 4.50 2w9pH1 VAL 48 HB 0.29 -0.20 -0.01 -0.04 2.12 2.16 2w9pH1 VAL 48 HG13 -0.11 0.03 -0.10 -0.04 0.97 0.75 2w9pH1 VAL 48 HG23 0.04 0.05 -0.22 -0.04 0.95 0.78 2w9pH1 ALA 49 H 0.48 0.07 -0.06 -0.55 8.40 8.34 2w9pH1 ALA 49 HA 0.25 0.20 0.64 -0.75 4.34 4.68 2w9pH1 ALA 49 HB3 0.35 0.03 -0.02 -0.04 1.41 1.72 2w9pH1 GLY 50 H 0.29 0.27 -0.07 -0.55 8.43 8.37 2w9pH1 GLY 50 HA2 0.33 0.03 0.41 -0.51 4.01 4.27 2w9pH1 GLY 50 HA3 0.10 0.15 0.50 -0.51 4.01 4.26 2w9pH1 ILE 51 H 0.05 0.47 0.36 -0.55 8.25 8.57 2w9pH1 ILE 51 HA 0.04 0.08 0.81 -0.75 4.18 4.36 2w9pH1 ILE 51 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 2w9pH1 ILE 51 HG12 -0.07 0.00 0.02 -0.04 1.49 1.41 2w9pH1 ILE 51 HG13 0.03 0.26 -0.10 -0.04 1.21 1.36 2w9pH1 ILE 51 HG23 -0.63 -0.01 -0.18 -0.04 0.93 0.07 2w9pH1 ILE 51 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 2w9pH1 MET 52 H -0.05 0.78 0.40 -0.55 8.47 9.05 2w9pH1 MET 52 HA 0.07 0.30 1.13 -0.75 4.52 5.26 2w9pH1 MET 52 HB2 0.04 -0.09 -0.02 -0.04 2.15 2.04 2w9pH1 MET 52 HB3 -0.08 0.07 0.10 -0.04 2.03 2.08 2w9pH1 MET 52 HG2 -0.21 0.01 -0.15 -0.04 2.63 2.24 2w9pH1 MET 52 HG3 -0.64 0.02 -0.33 -0.04 2.56 1.57 2w9pH1 MET 52 HE3 -0.10 0.00 -0.11 -0.04 2.10 1.86 2w9pH1 TYR 53 H 0.03 0.63 0.38 -0.55 8.29 8.79 2w9pH1 TYR 53 HA -0.11 0.40 1.11 -0.75 4.56 5.20 2w9pH1 TYR 53 HB2 0.02 -0.01 0.17 -0.04 3.06 3.19 2w9pH1 TYR 53 HB3 0.02 -0.03 -0.08 -0.04 2.98 2.85 2w9pH1 TYR 53 HD2 0.04 0.06 -0.18 -0.04 7.15 7.02 2w9pH1 TYR 53 HE2 0.12 0.01 -0.11 -0.04 6.85 6.82 2w9pH1 TYR 54 H 0.15 0.71 0.30 -0.55 8.29 8.90 2w9pH1 TYR 54 HA 0.08 0.22 0.90 -0.75 4.56 5.01 2w9pH1 TYR 54 HB2 0.04 -0.09 0.23 -0.04 3.06 3.20 2w9pH1 TYR 54 HB3 0.03 0.04 0.03 -0.04 2.98 3.04 2w9pH1 TYR 54 HD2 0.04 0.04 -0.10 -0.04 7.15 7.09 2w9pH1 TYR 54 HE2 0.02 0.02 -0.16 -0.04 6.85 6.68 2w9pH1 ILE 55 H 0.10 0.49 0.19 -0.55 8.25 8.48 2w9pH1 ILE 55 HA 0.06 0.14 0.81 -0.75 4.18 4.43 2w9pH1 ILE 55 HB 0.07 -0.05 0.06 -0.04 1.89 1.94 2w9pH1 ILE 55 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 2w9pH1 ILE 55 HG13 0.07 -0.05 -0.24 -0.04 1.21 0.96 2w9pH1 ILE 55 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.79 2w9pH1 ILE 55 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 2w9pH1 THR 56 H 0.05 0.71 0.35 -0.55 8.28 8.84 2w9pH1 THR 56 HA 0.02 0.20 1.06 -0.75 4.39 4.92 2w9pH1 THR 56 HB 0.02 -0.08 0.21 -0.04 4.32 4.43 2w9pH1 THR 56 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2w9pH1 LEU 57 H 0.05 0.69 0.32 -0.55 8.37 8.89 2w9pH1 LEU 57 HA 0.13 -0.07 1.03 -0.75 4.35 4.69 2w9pH1 LEU 57 HB2 0.40 0.01 -0.12 -0.04 1.64 1.89 2w9pH1 LEU 57 HB3 0.23 -0.03 -0.11 -0.04 1.64 1.68 2w9pH1 LEU 57 HG 0.09 0.15 -0.06 -0.04 1.64 1.79 2w9pH1 LEU 57 HD13 0.24 -0.01 -0.40 -0.04 0.93 0.73 2w9pH1 LEU 57 HD23 0.18 0.00 -0.15 -0.04 0.89 0.88 2w9pH1 ALA 58 H 0.04 0.50 0.17 -0.55 8.40 8.57 2w9pH1 ALA 58 HA 0.04 0.17 1.02 -0.75 4.34 4.82 2w9pH1 ALA 58 HB3 -0.04 0.01 0.08 -0.04 1.41 1.43 2w9pH1 ALA 59 H 0.14 0.80 0.36 -0.55 8.40 9.15 2w9pH1 ALA 59 HA 0.03 -0.01 0.82 -0.75 4.34 4.42 2w9pH1 ALA 59 HB3 0.19 0.06 -0.20 -0.04 1.41 1.42 2w9pH1 THR 60 H 0.06 0.47 0.11 -0.55 8.28 8.38 2w9pH1 THR 60 HA 0.08 0.32 0.75 -0.75 4.39 4.79 2w9pH1 THR 60 HB 0.03 -0.01 -0.24 -0.04 4.32 4.05 2w9pH1 THR 60 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 2w9pH1 ASP 61 H 0.13 0.49 0.21 -0.55 8.40 8.68 2w9pH1 ASP 61 HA 0.13 0.02 0.69 -0.75 4.63 4.71 2w9pH1 ASP 61 HB2 0.23 0.00 0.04 -0.04 2.71 2.94 2w9pH1 ASP 61 HB3 0.13 0.02 0.06 -0.04 2.70 2.87 2w9pH1 ASP 62 H 0.10 0.41 -0.04 -0.55 8.40 8.33 2w9pH1 ASP 62 HA 0.05 -0.91 0.72 -0.75 4.63 3.74 2w9pH1 ASP 62 HB2 0.09 0.36 0.34 -0.04 2.71 3.46 2w9pH1 ASP 62 HB3 0.04 0.01 0.23 -0.04 2.70 2.94 2w9pH1 ALA 63 H 0.04 -0.36 0.78 -0.55 8.40 8.32 2w9pH1 ALA 63 HA 0.02 0.07 0.07 -0.75 4.34 3.74 2w9pH1 ALA 63 HB3 0.04 0.08 0.16 -0.04 1.41 1.65 2w9pH1 GLY 64 H 0.04 -0.20 0.31 -0.55 8.43 8.02 2w9pH1 GLY 64 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 2w9pH1 GLY 64 HA3 0.02 0.10 0.48 -0.51 4.01 4.09 2w9pH1 LYS 65 H 0.04 0.49 -0.16 -0.55 8.42 8.24 2w9pH1 LYS 65 HA 0.02 0.14 0.83 -0.75 4.32 4.56 2w9pH1 LYS 65 HB2 0.03 0.08 -0.12 -0.04 1.87 1.82 2w9pH1 LYS 65 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 2w9pH1 LYS 65 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2w9pH1 LYS 65 HG3 0.01 0.09 -0.07 -0.04 1.46 1.46 2w9pH1 LYS 65 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2w9pH1 LYS 65 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2w9pH1 LYS 65 HE2 0.00 -0.04 0.06 -0.04 2.99 2.97 2w9pH1 LYS 65 HE3 0.01 0.09 0.01 -0.04 2.99 3.06 2w9pH1 LYS 66 H 0.01 0.18 0.14 -0.55 8.42 8.20 2w9pH1 LYS 66 HA 0.04 0.04 0.40 -0.75 4.32 4.04 2w9pH1 LYS 66 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2w9pH1 LYS 66 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 2w9pH1 LYS 66 HG2 0.00 -0.04 -0.16 -0.04 1.46 1.22 2w9pH1 LYS 66 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.32 2w9pH1 LYS 66 HD2 -0.01 -0.00 -0.35 -0.04 1.69 1.28 2w9pH1 LYS 66 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.43 2w9pH1 LYS 66 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2w9pH1 LYS 66 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2w9pH1 LYS 67 H 0.07 0.69 0.36 -0.55 8.42 8.99 2w9pH1 LYS 67 HA -0.06 0.07 0.64 -0.75 4.32 4.22 2w9pH1 LYS 67 HB2 0.19 0.04 0.15 -0.04 1.87 2.21 2w9pH1 LYS 67 HB3 -0.20 -0.03 0.02 -0.04 1.79 1.55 2w9pH1 LYS 67 HG2 -0.02 0.07 -0.02 -0.04 1.46 1.45 2w9pH1 LYS 67 HG3 0.05 0.08 -0.54 -0.04 1.46 1.01 2w9pH1 LYS 67 HD2 0.17 -0.07 -0.01 -0.04 1.69 1.74 2w9pH1 LYS 67 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2w9pH1 LYS 67 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2w9pH1 LYS 67 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 2w9pH1 ILE 68 H -0.14 0.17 0.12 -0.55 8.25 7.86 2w9pH1 ILE 68 HA -0.01 0.18 1.04 -0.75 4.18 4.64 2w9pH1 ILE 68 HB -0.10 -0.06 0.20 -0.04 1.89 1.89 2w9pH1 ILE 68 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.43 2w9pH1 ILE 68 HG13 -0.04 -0.10 -0.16 -0.04 1.21 0.88 2w9pH1 ILE 68 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.76 2w9pH1 ILE 68 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.79 2w9pH1 TYR 69 H 0.11 0.29 0.28 -0.55 8.29 8.42 2w9pH1 TYR 69 HA -0.24 0.09 1.02 -0.75 4.56 4.67 2w9pH1 TYR 69 HB2 -0.22 -0.08 -0.00 -0.04 3.06 2.72 2w9pH1 TYR 69 HB3 -0.87 0.07 -0.07 -0.04 2.98 2.07 2w9pH1 TYR 69 HD2 -0.35 0.19 -0.21 -0.04 7.15 6.73 2w9pH1 TYR 69 HE2 -0.04 0.02 -0.13 -0.04 6.85 6.67 2w9pH1 LYS 70 H -0.23 0.67 0.14 -0.55 8.42 8.45 2w9pH1 LYS 70 HA -0.05 0.19 1.08 -0.75 4.32 4.79 2w9pH1 LYS 70 HB2 -0.07 -0.03 -0.13 -0.04 1.87 1.60 2w9pH1 LYS 70 HB3 -0.08 -0.08 0.09 -0.04 1.79 1.68 2w9pH1 LYS 70 HG2 0.02 -0.01 -0.19 -0.04 1.46 1.25 2w9pH1 LYS 70 HG3 0.02 0.07 -0.07 -0.04 1.46 1.44 2w9pH1 LYS 70 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 2w9pH1 LYS 70 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.51 2w9pH1 LYS 70 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 2w9pH1 LYS 70 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 2w9pH1 ALA 71 H -0.01 0.32 0.18 -0.55 8.40 8.34 2w9pH1 ALA 71 HA 0.07 0.24 0.96 -0.75 4.34 4.84 2w9pH1 ALA 71 HB3 0.16 -0.03 0.02 -0.04 1.41 1.52 2w9pH1 LYS 72 H 0.11 0.51 0.26 -0.55 8.42 8.74 2w9pH1 LYS 72 HA 0.01 0.31 1.04 -0.75 4.32 4.93 2w9pH1 LYS 72 HB2 0.11 0.04 -0.25 -0.04 1.87 1.72 2w9pH1 LYS 72 HB3 0.07 -0.13 0.19 -0.04 1.79 1.88 2w9pH1 LYS 72 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.17 2w9pH1 LYS 72 HG3 -0.08 0.04 -0.09 -0.04 1.46 1.29 2w9pH1 LYS 72 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.60 2w9pH1 LYS 72 HD3 0.17 0.01 -0.11 -0.04 1.68 1.71 2w9pH1 LYS 72 HE2 0.32 0.01 -0.11 -0.04 2.99 3.18 2w9pH1 LYS 72 HE3 0.19 0.01 -0.16 -0.04 2.99 2.99 2w9pH1 ILE 73 H 0.05 0.64 0.36 -0.55 8.25 8.75 2w9pH1 ILE 73 HA 0.11 0.12 1.08 -0.75 4.18 4.74 2w9pH1 ILE 73 HB 0.16 -0.01 0.12 -0.04 1.89 2.12 2w9pH1 ILE 73 HG12 0.09 0.04 -0.15 -0.04 1.49 1.42 2w9pH1 ILE 73 HG13 0.10 -0.11 -0.29 -0.04 1.21 0.87 2w9pH1 ILE 73 HG23 0.20 0.01 -0.18 -0.04 0.93 0.93 2w9pH1 ILE 73 HD13 0.15 -0.00 -0.16 -0.04 0.88 0.83 2w9pH1 TRP 74 H 0.21 0.63 0.45 -0.55 7.97 8.72 2w9pH1 TRP 74 HA -0.02 0.18 0.97 -0.75 4.62 4.99 2w9pH1 TRP 74 HB2 -0.02 -0.00 0.08 -0.04 3.23 3.25 2w9pH1 TRP 74 HB3 -0.08 0.02 0.15 -0.04 3.23 3.28 2w9pH1 TRP 74 HD1 -0.00 0.07 -0.13 -0.04 7.22 7.11 2w9pH1 TRP 74 HE1 0.07 -0.30 -0.32 -0.04 10.20 9.61 2w9pH1 TRP 74 HE3 0.14 -0.00 -0.09 -0.04 7.59 7.60 2w9pH1 TRP 74 HZ2 0.10 0.13 -0.09 -0.04 7.44 7.54 2w9pH1 TRP 74 HZ3 0.28 0.02 -0.07 -0.04 7.13 7.32 2w9pH1 TRP 74 HH2 0.08 0.03 -0.05 -0.04 7.19 7.22 2w9pH1 VAL 75 H -0.06 0.51 0.35 -0.55 8.24 8.48 2w9pH1 VAL 75 HA -0.28 0.25 0.86 -0.75 4.13 4.21 2w9pH1 VAL 75 HB 0.08 0.00 0.13 -0.04 2.12 2.29 2w9pH1 VAL 75 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 2w9pH1 VAL 75 HG23 0.19 0.01 -0.26 -0.04 0.95 0.85 2w9pH1 LYS 76 H -0.29 0.67 -0.00 -0.55 8.42 8.24 2w9pH1 LYS 76 HA -0.22 0.07 0.96 -0.75 4.32 4.37 2w9pH1 LYS 76 HB2 -0.44 0.00 0.07 -0.04 1.87 1.47 2w9pH1 LYS 76 HB3 -0.97 -0.01 0.07 -0.04 1.79 0.83 2w9pH1 LYS 76 HG2 -0.24 0.06 0.15 -0.04 1.46 1.40 2w9pH1 LYS 76 HG3 -0.72 -0.07 -0.43 -0.04 1.46 0.20 2w9pH1 LYS 76 HD2 -0.65 0.15 -0.04 -0.04 1.69 1.11 2w9pH1 LYS 76 HD3 -1.06 -0.05 -0.13 -0.04 1.68 0.41 2w9pH1 LYS 76 HE2 -0.74 -0.08 -0.01 -0.04 2.99 2.12 2w9pH1 LYS 76 HE3 -0.45 0.05 0.02 -0.04 2.99 2.57 2w9pH1 GLU 77 H 0.01 0.24 -0.08 -0.55 8.60 8.22 2w9pH1 GLU 77 HA -0.01 0.13 0.30 -0.75 4.29 3.96 2w9pH1 GLU 77 HB2 0.32 0.00 0.09 -0.04 2.09 2.45 2w9pH1 GLU 77 HB3 0.11 0.07 0.04 -0.04 1.99 2.17 2w9pH1 GLU 77 HG2 0.12 0.04 -0.01 -0.04 2.34 2.46 2w9pH1 GLU 77 HG3 0.25 -0.04 0.07 -0.04 2.34 2.57 2w9pH1 TRP 78 H 0.35 0.10 -0.14 -0.55 7.97 7.74 2w9pH1 TRP 78 HA -0.03 0.13 0.35 -0.75 4.62 4.31 2w9pH1 TRP 78 HB2 -0.03 0.07 0.14 -0.04 3.23 3.37 2w9pH1 TRP 78 HB3 -0.02 0.00 0.07 -0.04 3.23 3.24 2w9pH1 TRP 78 HD1 -0.03 -0.10 0.05 -0.04 7.22 7.10 2w9pH1 TRP 78 HE1 -0.03 0.01 0.04 -0.04 10.20 10.18 2w9pH1 TRP 78 HE3 -0.03 0.02 -0.02 -0.04 7.59 7.51 2w9pH1 TRP 78 HZ2 -0.00 0.08 -0.02 -0.04 7.44 7.46 2w9pH1 TRP 78 HZ3 -0.03 0.01 -0.02 -0.04 7.13 7.06 2w9pH1 TRP 78 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.15 2w9pH1 GLU 79 H -0.37 0.39 -0.53 -0.55 8.60 7.55 2w9pH1 GLU 79 HA -0.21 0.19 0.72 -0.75 4.29 4.24 2w9pH1 GLU 79 HB2 -0.84 -0.04 -0.00 -0.04 2.09 1.17 2w9pH1 GLU 79 HB3 -0.46 -0.01 0.17 -0.04 1.99 1.65 2w9pH1 GLU 79 HG2 -0.36 0.06 0.10 -0.04 2.34 2.10 2w9pH1 GLU 79 HG3 -1.31 -0.02 -0.24 -0.04 2.34 0.72 2w9pH1 ASP 80 H -0.14 0.35 0.10 -0.55 8.40 8.17 2w9pH1 ASP 80 HA -0.09 0.05 0.36 -0.75 4.63 4.19 2w9pH1 ASP 80 HB2 -0.08 0.04 -0.20 -0.04 2.71 2.42 2w9pH1 ASP 80 HB3 -0.07 0.01 0.17 -0.04 2.70 2.76 2w9pH1 PHE 81 H -0.14 0.11 -0.48 -0.55 8.34 7.27 2w9pH1 PHE 81 HA -0.22 0.06 0.12 -0.75 4.62 3.83 2w9pH1 PHE 81 HB2 -0.40 0.07 0.03 -0.04 3.15 2.81 2w9pH1 PHE 81 HB3 -0.50 -0.24 -0.01 -0.04 3.06 2.27 2w9pH1 PHE 81 HD2 -0.53 -0.03 -0.08 -0.04 7.28 6.61 2w9pH1 PHE 81 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2w9pH1 PHE 81 HZ 0.10 0.00 -0.06 -0.04 7.32 7.32 2w9pH1 LYS 82 H -0.36 0.29 0.16 -0.55 8.42 7.95 2w9pH1 LYS 82 HA -0.35 0.16 0.73 -0.75 4.32 4.11 2w9pH1 LYS 82 HB2 -0.43 0.09 -0.04 -0.04 1.87 1.45 2w9pH1 LYS 82 HB3 -0.70 -0.01 0.01 -0.04 1.79 1.05 2w9pH1 LYS 82 HG2 -0.15 -0.04 0.03 -0.04 1.46 1.25 2w9pH1 LYS 82 HG3 -0.24 0.06 0.07 -0.04 1.46 1.30 2w9pH1 LYS 82 HD2 -1.34 -0.00 -0.04 -0.04 1.69 0.27 2w9pH1 LYS 82 HD3 -0.31 -0.06 -0.04 -0.04 1.68 1.23 2w9pH1 LYS 82 HE2 -0.29 0.05 -0.09 -0.04 2.99 2.62 2w9pH1 LYS 82 HE3 -0.52 0.03 -0.04 -0.04 2.99 2.42 2w9pH1 LYS 83 H -0.18 0.56 0.26 -0.55 8.42 8.51 2w9pH1 LYS 83 HA -0.03 0.10 0.71 -0.75 4.32 4.34 2w9pH1 LYS 83 HB2 -0.52 0.11 -0.05 -0.04 1.87 1.36 2w9pH1 LYS 83 HB3 -0.65 -0.02 -0.07 -0.04 1.79 1.00 2w9pH1 LYS 83 HG2 0.41 -0.01 -0.07 -0.04 1.46 1.74 2w9pH1 LYS 83 HG3 0.20 -0.09 -0.16 -0.04 1.46 1.36 2w9pH1 LYS 83 HD2 0.09 0.07 -0.21 -0.04 1.69 1.60 2w9pH1 LYS 83 HD3 0.12 0.03 -0.01 -0.04 1.68 1.77 2w9pH1 LYS 83 HE2 0.19 -0.03 -0.08 -0.04 2.99 3.03 2w9pH1 LYS 83 HE3 0.14 0.04 -0.05 -0.04 2.99 3.08 2w9pH1 VAL 84 H 0.01 0.21 0.09 -0.55 8.24 8.00 2w9pH1 VAL 84 HA 0.05 0.03 0.80 -0.75 4.13 4.27 2w9pH1 VAL 84 HB -0.10 0.04 0.16 -0.04 2.12 2.18 2w9pH1 VAL 84 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2w9pH1 VAL 84 HG23 -0.33 -0.01 -0.04 -0.04 0.95 0.53 2w9pH1 VAL 85 H 0.08 0.22 0.48 -0.55 8.24 8.46 2w9pH1 VAL 85 HA 0.05 0.06 0.58 -0.75 4.13 4.07 2w9pH1 VAL 85 HB 0.05 0.07 0.12 -0.04 2.12 2.32 2w9pH1 VAL 85 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2w9pH1 VAL 85 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.93 2w9pH1 GLU 86 H 0.08 0.44 0.24 -0.55 8.60 8.81 2w9pH1 GLU 86 HA 0.09 0.17 0.47 -0.75 4.29 4.27 2w9pH1 GLU 86 HB2 0.06 0.00 -0.26 -0.04 2.09 1.86 2w9pH1 GLU 86 HB3 0.08 -0.04 -0.05 -0.04 1.99 1.94 2w9pH1 GLU 86 HG2 0.08 -0.18 0.11 -0.04 2.34 2.31 2w9pH1 GLU 86 HG3 0.06 0.11 0.11 -0.04 2.34 2.58 2w9pH1 PHE 87 H 0.16 0.19 -0.00 -0.55 8.34 8.14 2w9pH1 PHE 87 HA -0.01 0.20 0.67 -0.75 4.62 4.73 2w9pH1 PHE 87 HB2 -0.05 0.02 -0.22 -0.04 3.15 2.85 2w9pH1 PHE 87 HB3 -0.03 0.01 0.08 -0.04 3.06 3.07 2w9pH1 PHE 87 HD2 -0.35 -0.03 -0.05 -0.04 7.28 6.80 2w9pH1 PHE 87 HE2 -0.98 -0.04 -0.19 -0.04 7.38 6.12 2w9pH1 PHE 87 HZ -0.60 -0.04 -0.17 -0.04 7.32 6.48 2w9pH1 LYS 88 H -0.11 0.50 0.21 -0.55 8.42 8.47 2w9pH1 LYS 88 HA 0.00 0.11 0.61 -0.75 4.32 4.29 2w9pH1 LYS 88 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.85 2w9pH1 LYS 88 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 2w9pH1 LYS 88 HG2 -0.07 0.27 -0.12 -0.04 1.46 1.50 2w9pH1 LYS 88 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.47 2w9pH1 LYS 88 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2w9pH1 LYS 88 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 2w9pH1 LYS 88 HE2 -0.04 0.12 0.01 -0.04 2.99 3.05 2w9pH1 LYS 88 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 2w9pH1 LEU 89 H -0.05 0.21 0.20 -0.55 8.37 8.18 2w9pH1 LEU 89 HA -0.67 0.08 0.80 -0.75 4.35 3.81 2w9pH1 LEU 89 HB2 -0.20 0.02 0.06 -0.04 1.64 1.48 2w9pH1 LEU 89 HB3 -0.11 0.01 0.16 -0.04 1.64 1.66 2w9pH1 LEU 89 HG -0.25 0.04 -0.15 -0.04 1.64 1.24 2w9pH1 LEU 89 HD13 -0.99 0.01 -0.05 -0.04 0.93 -0.14 2w9pH1 LEU 89 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.77 2w9pH1 VAL 90 H -0.33 0.65 0.19 -0.55 8.24 8.21 2w9pH1 VAL 90 HA -0.11 0.23 0.74 -0.75 4.13 4.23 2w9pH1 VAL 90 HB -0.13 0.11 0.02 -0.04 2.12 2.08 2w9pH1 VAL 90 HG13 -0.07 -0.00 -0.01 -0.04 0.97 0.86 2w9pH1 VAL 90 HG23 -0.10 -0.02 -0.24 -0.04 0.95 0.56