============================================================================= 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 -32.650 -51.887 -33.956 -99.200 -91.000 PHE 19 1.000 -31.042 -43.631 -44.990 -99.200 -91.000 TYR 24 0.840 -38.120 -49.257 -54.180 -99.200 -91.000 HIS 31 0.900 -46.686 -42.516 -56.177 -99.200 -91.000 PHE 34 1.000 -41.729 -49.265 -41.461 -99.200 -91.000 TYR 50 0.840 -28.115 -51.230 -37.882 -99.200 -91.000 TYR 51 0.840 -26.608 -58.305 -43.210 -99.200 -91.000 TYR 66 0.840 -40.502 -53.908 -51.293 -99.200 -91.000 TRP 71 1.040 -21.110 -49.937 -43.930 -99.200 -91.000 TRP6 71 1.020 -19.794 -48.288 -44.968 -99.200 -91.000 TRP 75 1.040 -18.223 -45.211 -36.001 -99.200 -91.000 TRP6 75 1.020 -16.150 -44.949 -37.049 -99.200 -91.000 PHE 78 1.000 -21.111 -42.709 -45.334 -99.200 -91.000 PHE 84 1.000 -36.878 -51.340 -49.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9pM1 GLY 4 HA2 0.01 -0.10 0.25 -0.51 4.01 3.65 2w9pM1 GLY 4 HA3 0.01 0.01 0.18 -0.51 4.01 3.70 2w9pM1 ILE 5 H -0.01 0.04 0.10 -0.55 8.25 7.82 2w9pM1 ILE 5 HA 0.00 0.20 0.43 -0.75 4.18 4.06 2w9pM1 ILE 5 HB -0.08 -0.06 -0.02 -0.04 1.89 1.68 2w9pM1 ILE 5 HG12 -0.04 0.00 -0.16 -0.04 1.49 1.25 2w9pM1 ILE 5 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.05 2w9pM1 ILE 5 HG23 -0.12 -0.00 -0.04 -0.04 0.93 0.73 2w9pM1 ILE 5 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 2w9pM1 VAL 6 H -0.00 0.10 0.31 -0.55 8.24 8.10 2w9pM1 VAL 6 HA -0.01 0.14 0.83 -0.75 4.13 4.34 2w9pM1 VAL 6 HB 0.01 -0.05 0.17 -0.04 2.12 2.20 2w9pM1 VAL 6 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 2w9pM1 VAL 6 HG23 0.01 0.06 -0.14 -0.04 0.95 0.84 2w9pM1 ASN 7 H -0.01 0.17 0.14 -0.55 8.53 8.28 2w9pM1 ASN 7 HA -0.02 0.13 1.01 -0.75 4.76 5.12 2w9pM1 ASN 7 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 2w9pM1 ASN 7 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 2w9pM1 ASN 7 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.00 2w9pM1 ASN 7 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.65 2w9pM1 VAL 8 H -0.05 0.64 0.33 -0.55 8.24 8.61 2w9pM1 VAL 8 HA -0.02 0.10 0.56 -0.75 4.13 4.03 2w9pM1 VAL 8 HB -0.20 -0.02 0.13 -0.04 2.12 1.98 2w9pM1 VAL 8 HG13 -0.27 -0.04 -0.28 -0.04 0.97 0.33 2w9pM1 VAL 8 HG23 -0.23 0.02 -0.14 -0.04 0.95 0.56 2w9pM1 PRO 9 HA 0.02 0.10 0.32 -0.51 4.44 4.37 2w9pM1 PRO 9 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2w9pM1 PRO 9 HB3 0.02 0.07 0.11 -0.04 2.02 2.19 2w9pM1 PRO 9 HG2 0.07 -0.12 0.13 -0.04 2.03 2.06 2w9pM1 PRO 9 HG3 0.04 0.08 0.10 -0.04 2.03 2.22 2w9pM1 PRO 9 HD2 0.04 0.03 0.22 -0.04 3.68 3.94 2w9pM1 PRO 9 HD3 0.02 0.39 0.33 -0.04 3.65 4.36 2w9pM1 ASN 10 H 0.09 0.11 -0.11 -0.55 8.53 8.06 2w9pM1 ASN 10 HA 0.08 0.17 0.58 -0.75 4.76 4.84 2w9pM1 ASN 10 HB2 0.09 -0.01 0.09 -0.04 2.88 3.01 2w9pM1 ASN 10 HB3 0.07 0.06 0.03 -0.04 2.79 2.91 2w9pM1 ASN 10 HD21 0.21 0.02 0.02 -0.04 7.03 7.24 2w9pM1 ASN 10 HD22 0.18 -0.10 0.11 -0.04 7.74 7.89 2w9pM1 PRO 11 HA 0.11 0.01 0.07 -0.51 4.44 4.12 2w9pM1 PRO 11 HB2 0.07 -0.05 -0.09 -0.04 2.28 2.16 2w9pM1 PRO 11 HB3 0.02 0.17 0.08 -0.04 2.02 2.25 2w9pM1 PRO 11 HG2 0.08 -0.00 -0.07 -0.04 2.03 1.99 2w9pM1 PRO 11 HG3 0.05 0.16 -0.02 -0.04 2.03 2.18 2w9pM1 PRO 11 HD2 0.07 0.02 0.09 -0.04 3.68 3.82 2w9pM1 PRO 11 HD3 0.05 0.70 0.12 -0.04 3.65 4.49 2w9pM1 ASN 12 H 0.13 0.15 -0.40 -0.55 8.53 7.86 2w9pM1 ASN 12 HA 0.15 0.06 0.37 -0.75 4.76 4.58 2w9pM1 ASN 12 HB2 0.08 0.01 0.10 -0.04 2.88 3.03 2w9pM1 ASN 12 HB3 0.09 0.03 0.03 -0.04 2.79 2.90 2w9pM1 ASN 12 HD21 0.05 0.00 -0.15 -0.04 7.03 6.90 2w9pM1 ASN 12 HD22 0.06 -0.04 -0.26 -0.04 7.74 7.46 2w9pM1 ASN 13 H 0.28 0.40 -0.40 -0.55 8.53 8.26 2w9pM1 ASN 13 HA -0.02 0.06 0.74 -0.75 4.76 4.79 2w9pM1 ASN 13 HB2 0.05 0.12 0.14 -0.04 2.88 3.14 2w9pM1 ASN 13 HB3 -0.11 0.02 0.11 -0.04 2.79 2.77 2w9pM1 ASN 13 HD21 -0.26 0.03 0.00 -0.04 7.03 6.76 2w9pM1 ASN 13 HD22 -0.10 0.08 0.01 -0.04 7.74 7.68 2w9pM1 THR 14 H -0.09 0.24 0.17 -0.55 8.28 8.05 2w9pM1 THR 14 HA -0.06 0.05 0.34 -0.75 4.39 3.98 2w9pM1 THR 14 HB -0.07 0.04 0.05 -0.04 4.32 4.30 2w9pM1 THR 14 HG23 -0.02 0.04 0.09 -0.04 1.22 1.28 2w9pM1 LYS 15 H -0.45 0.10 -0.35 -0.55 8.42 7.16 2w9pM1 LYS 15 HA -0.24 0.11 0.35 -0.75 4.32 3.79 2w9pM1 LYS 15 HB2 -0.98 0.04 -0.04 -0.04 1.87 0.85 2w9pM1 LYS 15 HB3 -0.31 0.05 0.03 -0.04 1.79 1.52 2w9pM1 LYS 15 HG2 -0.79 -0.07 0.00 -0.04 1.46 0.56 2w9pM1 LYS 15 HG3 -0.42 0.07 -0.01 -0.04 1.46 1.06 2w9pM1 LYS 15 HD2 -0.23 -0.07 -0.04 -0.04 1.69 1.32 2w9pM1 LYS 15 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.46 2w9pM1 LYS 15 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 2w9pM1 LYS 15 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.87 2w9pM1 PHE 16 H -0.71 0.22 -0.16 -0.55 8.34 7.13 2w9pM1 PHE 16 HA -0.17 0.01 0.36 -0.75 4.62 4.06 2w9pM1 PHE 16 HB2 0.01 0.42 0.19 -0.04 3.15 3.72 2w9pM1 PHE 16 HB3 -0.00 -0.06 0.09 -0.04 3.06 3.05 2w9pM1 PHE 16 HD2 -0.12 0.05 -0.06 -0.04 7.28 7.11 2w9pM1 PHE 16 HE2 0.10 0.03 -0.07 -0.04 7.38 7.40 2w9pM1 PHE 16 HZ 0.10 0.03 -0.05 -0.04 7.32 7.36 2w9pM1 GLN 17 H 0.00 0.39 -0.11 -0.55 8.47 8.20 2w9pM1 GLN 17 HA -0.00 0.06 0.45 -0.75 4.36 4.12 2w9pM1 GLN 17 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 2w9pM1 GLN 17 HB3 0.01 0.02 -0.03 -0.04 2.02 1.97 2w9pM1 GLN 17 HG2 0.12 0.08 -0.25 -0.04 2.40 2.30 2w9pM1 GLN 17 HG3 0.08 0.06 -0.17 -0.04 2.39 2.32 2w9pM1 GLN 17 HE21 0.53 0.02 -0.04 -0.04 6.97 7.44 2w9pM1 GLN 17 HE22 0.39 -0.01 -0.04 -0.04 7.69 7.99 2w9pM1 GLU 18 H -0.11 0.65 -0.17 -0.55 8.60 8.43 2w9pM1 GLU 18 HA -0.13 0.02 0.48 -0.75 4.29 3.90 2w9pM1 GLU 18 HB2 -0.11 0.29 0.17 -0.04 2.09 2.40 2w9pM1 GLU 18 HB3 -0.10 -0.00 -0.06 -0.04 1.99 1.79 2w9pM1 GLU 18 HG2 -0.07 0.00 0.00 -0.04 2.34 2.24 2w9pM1 GLU 18 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.25 2w9pM1 LEU 19 H -0.09 0.27 -0.40 -0.55 8.37 7.61 2w9pM1 LEU 19 HA -0.04 0.04 0.56 -0.75 4.35 4.16 2w9pM1 LEU 19 HB2 -0.10 0.29 0.23 -0.04 1.64 2.02 2w9pM1 LEU 19 HB3 -0.02 0.09 0.11 -0.04 1.64 1.79 2w9pM1 LEU 19 HG -0.05 -0.05 -0.04 -0.04 1.64 1.45 2w9pM1 LEU 19 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.68 2w9pM1 LEU 19 HD23 -0.69 -0.01 -0.08 -0.04 0.89 0.08 2w9pM1 ALA 20 H -0.06 0.58 -0.14 -0.55 8.40 8.23 2w9pM1 ALA 20 HA 0.07 -0.02 0.32 -0.75 4.34 3.96 2w9pM1 ALA 20 HB3 -0.14 0.07 0.13 -0.04 1.41 1.43 2w9pM1 ARG 21 H -0.33 0.51 -0.16 -0.55 8.46 7.93 2w9pM1 ARG 21 HA -0.24 -0.03 0.25 -0.75 4.34 3.57 2w9pM1 ARG 21 HB2 -0.24 0.08 0.16 -0.04 1.90 1.86 2w9pM1 ARG 21 HB3 -0.08 0.07 -0.03 -0.04 1.80 1.71 2w9pM1 ARG 21 HG2 -0.22 -0.01 0.00 -0.04 1.67 1.40 2w9pM1 ARG 21 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.53 2w9pM1 ARG 21 HD2 -0.03 -0.07 0.06 -0.04 3.22 3.13 2w9pM1 ARG 21 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2w9pM1 PHE 22 H 0.08 0.46 -0.42 -0.55 8.34 7.90 2w9pM1 PHE 22 HA -0.07 -0.01 0.36 -0.75 4.62 4.15 2w9pM1 PHE 22 HB2 -0.07 0.09 0.16 -0.04 3.15 3.29 2w9pM1 PHE 22 HB3 -0.06 0.20 0.21 -0.04 3.06 3.38 2w9pM1 PHE 22 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 2w9pM1 PHE 22 HE2 -0.01 -0.06 -0.15 -0.04 7.38 7.12 2w9pM1 PHE 22 HZ -0.03 0.14 -0.12 -0.04 7.32 7.27 2w9pM1 ALA 23 H 0.09 0.57 -0.19 -0.55 8.40 8.33 2w9pM1 ALA 23 HA -0.21 -0.03 0.24 -0.75 4.34 3.59 2w9pM1 ALA 23 HB3 0.16 0.02 0.04 -0.04 1.41 1.60 2w9pM1 ILE 24 H -0.08 0.59 -0.14 -0.55 8.25 8.07 2w9pM1 ILE 24 HA -0.38 -0.02 0.34 -0.75 4.18 3.37 2w9pM1 ILE 24 HB -0.03 0.12 0.17 -0.04 1.89 2.10 2w9pM1 ILE 24 HG12 0.10 0.30 -0.06 -0.04 1.49 1.79 2w9pM1 ILE 24 HG13 0.25 -0.11 -0.11 -0.04 1.21 1.20 2w9pM1 ILE 24 HG23 0.03 -0.05 -0.23 -0.04 0.93 0.64 2w9pM1 ILE 24 HD13 0.27 -0.01 -0.21 -0.04 0.88 0.89 2w9pM1 GLN 25 H -0.12 0.68 -0.02 -0.55 8.47 8.45 2w9pM1 GLN 25 HA -0.10 -0.01 0.15 -0.75 4.36 3.65 2w9pM1 GLN 25 HB2 -0.09 0.23 0.18 -0.04 2.15 2.43 2w9pM1 GLN 25 HB3 -0.15 0.01 0.06 -0.04 2.02 1.91 2w9pM1 GLN 25 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.34 2w9pM1 GLN 25 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 2w9pM1 GLN 25 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 2w9pM1 GLN 25 HE22 -0.06 0.00 -0.04 -0.04 7.69 7.55 2w9pM1 ASP 26 H -0.33 0.63 -0.11 -0.55 8.40 8.05 2w9pM1 ASP 26 HA -0.24 -0.01 0.44 -0.75 4.63 4.07 2w9pM1 ASP 26 HB2 -0.57 -0.04 0.09 -0.04 2.71 2.15 2w9pM1 ASP 26 HB3 -0.41 0.09 0.14 -0.04 2.70 2.48 2w9pM1 TYR 27 H -0.29 0.71 0.02 -0.55 8.29 8.17 2w9pM1 TYR 27 HA -0.24 -0.01 0.40 -0.75 4.56 3.96 2w9pM1 TYR 27 HB2 -0.84 -0.04 0.10 -0.04 3.06 2.24 2w9pM1 TYR 27 HB3 -0.84 0.15 0.23 -0.04 2.98 2.48 2w9pM1 TYR 27 HD2 -0.19 0.02 -0.08 -0.04 7.15 6.86 2w9pM1 TYR 27 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.74 2w9pM1 ASN 28 H -0.16 0.64 -0.07 -0.55 8.53 8.39 2w9pM1 ASN 28 HA -0.42 -0.09 0.36 -0.75 4.76 3.85 2w9pM1 ASN 28 HB2 -0.08 0.26 0.01 -0.04 2.88 3.03 2w9pM1 ASN 28 HB3 -0.02 -0.11 0.01 -0.04 2.79 2.63 2w9pM1 ASN 28 HD21 -0.06 -0.08 -0.07 -0.04 7.03 6.78 2w9pM1 ASN 28 HD22 -0.08 0.03 -0.64 -0.04 7.74 7.00 2w9pM1 LYS 29 H -0.17 0.58 -0.15 -0.55 8.42 8.12 2w9pM1 LYS 29 HA -0.11 0.06 0.73 -0.75 4.32 4.25 2w9pM1 LYS 29 HB2 -0.10 -0.02 0.15 -0.04 1.87 1.86 2w9pM1 LYS 29 HB3 -0.14 0.13 0.24 -0.04 1.79 1.99 2w9pM1 LYS 29 HG2 -0.09 0.00 -0.20 -0.04 1.46 1.13 2w9pM1 LYS 29 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.34 2w9pM1 LYS 29 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.53 2w9pM1 LYS 29 HD3 -0.11 0.02 0.01 -0.04 1.68 1.57 2w9pM1 LYS 29 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.86 2w9pM1 LYS 29 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2w9pM1 LYS 30 H -0.20 0.67 0.05 -0.55 8.42 8.38 2w9pM1 LYS 30 HA -0.12 0.04 0.44 -0.75 4.32 3.93 2w9pM1 LYS 30 HB2 -0.16 0.12 0.17 -0.04 1.87 1.97 2w9pM1 LYS 30 HB3 -0.10 -0.06 0.11 -0.04 1.79 1.69 2w9pM1 LYS 30 HG2 -0.08 -0.05 0.06 -0.04 1.46 1.36 2w9pM1 LYS 30 HG3 -0.12 0.07 0.11 -0.04 1.46 1.48 2w9pM1 LYS 30 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 2w9pM1 LYS 30 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 2w9pM1 LYS 30 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 2w9pM1 LYS 30 HE3 -0.04 0.02 0.03 -0.04 2.99 2.95 2w9pM1 GLN 31 H -0.33 0.23 -0.34 -0.55 8.47 7.48 2w9pM1 GLN 31 HA -0.19 0.16 0.85 -0.75 4.36 4.43 2w9pM1 GLN 31 HB2 -0.81 0.26 0.08 -0.04 2.15 1.64 2w9pM1 GLN 31 HB3 -0.45 -0.17 0.02 -0.04 2.02 1.38 2w9pM1 GLN 31 HG2 -0.24 -0.08 0.01 -0.04 2.40 2.04 2w9pM1 GLN 31 HG3 -0.15 -0.00 0.11 -0.04 2.39 2.31 2w9pM1 GLN 31 HE21 0.12 -0.01 0.00 -0.04 6.97 7.05 2w9pM1 GLN 31 HE22 0.13 -0.05 0.01 -0.04 7.69 7.73 2w9pM1 ASN 32 H -0.18 0.29 -0.39 -0.55 8.53 7.70 2w9pM1 ASN 32 HA -0.13 0.12 0.42 -0.75 4.76 4.42 2w9pM1 ASN 32 HB2 -0.08 -0.07 0.21 -0.04 2.88 2.89 2w9pM1 ASN 32 HB3 -0.09 0.01 -0.00 -0.04 2.79 2.67 2w9pM1 ASN 32 HD21 -0.08 -0.08 0.01 -0.04 7.03 6.83 2w9pM1 ASN 32 HD22 -0.14 -0.05 0.07 -0.04 7.74 7.58 2w9pM1 ALA 33 H -0.26 -0.05 -0.44 -0.55 8.40 7.11 2w9pM1 ALA 33 HA -0.37 0.10 0.46 -0.75 4.34 3.78 2w9pM1 ALA 33 HB3 -0.16 -0.02 0.00 -0.04 1.41 1.20 2w9pM1 HIS 34 H -0.11 0.10 0.09 -0.55 8.41 7.94 2w9pM1 HIS 34 HA -0.00 0.29 0.77 -0.75 4.63 4.93 2w9pM1 HIS 34 HB2 0.02 -0.10 0.22 -0.04 3.26 3.37 2w9pM1 HIS 34 HB3 0.02 0.00 0.14 -0.04 3.20 3.31 2w9pM1 HIS 34 HD2 0.01 -0.03 0.06 -0.04 6.97 6.96 2w9pM1 HIS 34 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 2w9pM1 LEU 35 H 0.04 0.26 -0.34 -0.55 8.37 7.79 2w9pM1 LEU 35 HA 0.12 0.17 0.52 -0.75 4.35 4.41 2w9pM1 LEU 35 HB2 0.15 -0.05 -0.05 -0.04 1.64 1.64 2w9pM1 LEU 35 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 2w9pM1 LEU 35 HG 0.03 -0.02 -0.15 -0.04 1.64 1.45 2w9pM1 LEU 35 HD13 0.08 0.05 -0.35 -0.04 0.93 0.67 2w9pM1 LEU 35 HD23 0.23 -0.00 -0.16 -0.04 0.89 0.92 2w9pM1 GLU 36 H 0.10 0.70 0.35 -0.55 8.60 9.21 2w9pM1 GLU 36 HA 0.09 0.11 0.89 -0.75 4.29 4.63 2w9pM1 GLU 36 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 2w9pM1 GLU 36 HB3 0.08 0.04 0.03 -0.04 1.99 2.10 2w9pM1 GLU 36 HG2 0.06 0.01 -0.05 -0.04 2.34 2.31 2w9pM1 GLU 36 HG3 0.07 0.06 -0.25 -0.04 2.34 2.17 2w9pM1 PHE 37 H 0.22 0.10 0.10 -0.55 8.34 8.21 2w9pM1 PHE 37 HA 0.07 0.04 0.44 -0.75 4.62 4.41 2w9pM1 PHE 37 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 2w9pM1 PHE 37 HB3 0.04 0.00 0.05 -0.04 3.06 3.11 2w9pM1 PHE 37 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.16 2w9pM1 PHE 37 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 2w9pM1 PHE 37 HZ 0.06 -0.10 -0.21 -0.04 7.32 7.03 2w9pM1 VAL 38 H -0.69 0.46 0.34 -0.55 8.24 7.80 2w9pM1 VAL 38 HA -0.25 0.20 0.90 -0.75 4.13 4.23 2w9pM1 VAL 38 HB -0.19 -0.01 -0.19 -0.04 2.12 1.69 2w9pM1 VAL 38 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.68 2w9pM1 VAL 38 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.70 2w9pM1 GLU 39 H -0.59 0.51 0.34 -0.55 8.60 8.32 2w9pM1 GLU 39 HA -0.31 0.15 0.77 -0.75 4.29 4.15 2w9pM1 GLU 39 HB2 -0.17 -0.03 -0.41 -0.04 2.09 1.44 2w9pM1 GLU 39 HB3 -0.11 -0.00 -0.05 -0.04 1.99 1.79 2w9pM1 GLU 39 HG2 -0.01 -0.08 0.17 -0.04 2.34 2.38 2w9pM1 GLU 39 HG3 -0.04 0.05 0.04 -0.04 2.34 2.35 2w9pM1 ASN 40 H 0.05 0.27 0.19 -0.55 8.53 8.50 2w9pM1 ASN 40 HA 0.13 0.04 0.97 -0.75 4.76 5.14 2w9pM1 ASN 40 HB2 0.16 -0.02 -0.04 -0.04 2.88 2.93 2w9pM1 ASN 40 HB3 0.12 0.02 -0.08 -0.04 2.79 2.81 2w9pM1 ASN 40 HD21 0.21 0.06 -0.25 -0.04 7.03 7.01 2w9pM1 ASN 40 HD22 0.21 0.11 -0.23 -0.04 7.74 7.80 2w9pM1 LEU 41 H 0.06 0.51 0.43 -0.55 8.37 8.83 2w9pM1 LEU 41 HA 0.02 0.13 0.84 -0.75 4.35 4.58 2w9pM1 LEU 41 HB2 0.02 0.12 0.11 -0.04 1.64 1.86 2w9pM1 LEU 41 HB3 0.01 -0.03 0.04 -0.04 1.64 1.63 2w9pM1 LEU 41 HG 0.02 -0.06 -0.38 -0.04 1.64 1.18 2w9pM1 LEU 41 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2w9pM1 LEU 41 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 2w9pM1 ASN 42 H 0.05 0.49 0.39 -0.55 8.53 8.91 2w9pM1 ASN 42 HA 0.03 0.10 0.29 -0.75 4.76 4.43 2w9pM1 ASN 42 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2w9pM1 ASN 42 HB3 0.01 0.19 0.23 -0.04 2.79 3.18 2w9pM1 ASN 42 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 2w9pM1 ASN 42 HD22 0.01 0.05 -0.40 -0.04 7.74 7.36 2w9pM1 VAL 43 H -0.01 0.33 0.28 -0.55 8.24 8.29 2w9pM1 VAL 43 HA 0.03 0.23 1.16 -0.75 4.13 4.79 2w9pM1 VAL 43 HB -0.26 -0.04 0.13 -0.04 2.12 1.90 2w9pM1 VAL 43 HG13 -0.20 0.01 0.03 -0.04 0.97 0.76 2w9pM1 VAL 43 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 2w9pM1 LYS 44 H 0.10 0.57 0.43 -0.55 8.42 8.97 2w9pM1 LYS 44 HA 0.00 0.26 1.02 -0.75 4.32 4.85 2w9pM1 LYS 44 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 2w9pM1 LYS 44 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.72 2w9pM1 LYS 44 HG2 -0.02 0.04 0.04 -0.04 1.46 1.49 2w9pM1 LYS 44 HG3 0.00 -0.02 -0.29 -0.04 1.46 1.11 2w9pM1 LYS 44 HD2 -0.12 -0.00 -0.08 -0.04 1.69 1.45 2w9pM1 LYS 44 HD3 -0.07 -0.03 -0.11 -0.04 1.68 1.43 2w9pM1 LYS 44 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 2w9pM1 LYS 44 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 2w9pM1 GLU 45 H 0.03 0.30 0.36 -0.55 8.60 8.75 2w9pM1 GLU 45 HA -0.00 0.29 1.06 -0.75 4.29 4.88 2w9pM1 GLU 45 HB2 -0.00 -0.05 -0.31 -0.04 2.09 1.69 2w9pM1 GLU 45 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 2w9pM1 GLU 45 HG2 -0.08 0.05 -0.27 -0.04 2.34 2.00 2w9pM1 GLU 45 HG3 -0.35 -0.02 -0.09 -0.04 2.34 1.84 2w9pM1 GLN 46 H 0.00 0.58 0.33 -0.55 8.47 8.84 2w9pM1 GLN 46 HA 0.05 0.46 0.76 -0.75 4.36 4.87 2w9pM1 GLN 46 HB2 0.18 -0.07 -0.32 -0.04 2.15 1.90 2w9pM1 GLN 46 HB3 0.31 -0.07 0.03 -0.04 2.02 2.25 2w9pM1 GLN 46 HG2 0.11 -0.03 -0.40 -0.04 2.40 2.03 2w9pM1 GLN 46 HG3 0.07 0.20 -0.23 -0.04 2.39 2.39 2w9pM1 GLN 46 HE21 0.08 -0.03 -0.08 -0.04 6.97 6.90 2w9pM1 GLN 46 HE22 0.07 0.09 -0.13 -0.04 7.69 7.68 2w9pM1 VAL 47 H 0.04 0.41 0.11 -0.55 8.24 8.25 2w9pM1 VAL 47 HA 0.05 0.01 0.73 -0.75 4.13 4.16 2w9pM1 VAL 47 HB 0.05 0.05 0.06 -0.04 2.12 2.24 2w9pM1 VAL 47 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 2w9pM1 VAL 47 HG23 0.03 0.03 0.17 -0.04 0.95 1.14 2w9pM1 VAL 48 H 0.12 0.09 0.15 -0.55 8.24 8.06 2w9pM1 VAL 48 HA 0.09 0.16 0.51 -0.75 4.13 4.14 2w9pM1 VAL 48 HB 0.11 0.06 -0.01 -0.04 2.12 2.24 2w9pM1 VAL 48 HG13 0.40 -0.15 -0.06 -0.04 0.97 1.12 2w9pM1 VAL 48 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 2w9pM1 ALA 49 H 0.42 -0.02 0.06 -0.55 8.40 8.32 2w9pM1 ALA 49 HA 0.19 0.27 0.73 -0.75 4.34 4.78 2w9pM1 ALA 49 HB3 0.28 0.00 0.03 -0.04 1.41 1.69 2w9pM1 GLY 50 H 0.34 -0.18 -0.07 -0.55 8.43 7.97 2w9pM1 GLY 50 HA2 0.17 0.14 0.48 -0.51 4.01 4.29 2w9pM1 GLY 50 HA3 -0.36 0.01 0.30 -0.51 4.01 3.45 2w9pM1 ILE 51 H -0.18 0.47 0.27 -0.55 8.25 8.26 2w9pM1 ILE 51 HA -0.02 0.18 0.81 -0.75 4.18 4.39 2w9pM1 ILE 51 HB -0.10 -0.03 0.18 -0.04 1.89 1.90 2w9pM1 ILE 51 HG12 0.01 0.00 -0.06 -0.04 1.49 1.41 2w9pM1 ILE 51 HG13 0.03 0.19 -0.12 -0.04 1.21 1.27 2w9pM1 ILE 51 HG23 -0.50 0.01 -0.15 -0.04 0.93 0.24 2w9pM1 ILE 51 HD13 0.13 -0.03 -0.11 -0.04 0.88 0.83 2w9pM1 MET 52 H -0.01 0.70 0.34 -0.55 8.47 8.95 2w9pM1 MET 52 HA 0.07 0.21 1.00 -0.75 4.52 5.05 2w9pM1 MET 52 HB2 0.13 -0.09 0.05 -0.04 2.15 2.19 2w9pM1 MET 52 HB3 0.00 0.05 0.19 -0.04 2.03 2.23 2w9pM1 MET 52 HG2 -0.32 0.01 -0.09 -0.04 2.63 2.19 2w9pM1 MET 52 HG3 -0.77 0.06 -0.24 -0.04 2.56 1.57 2w9pM1 MET 52 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.84 2w9pM1 TYR 53 H 0.11 0.69 0.41 -0.55 8.29 8.95 2w9pM1 TYR 53 HA 0.07 0.31 1.10 -0.75 4.56 5.29 2w9pM1 TYR 53 HB2 0.06 -0.06 0.18 -0.04 3.06 3.20 2w9pM1 TYR 53 HB3 0.05 -0.00 0.05 -0.04 2.98 3.04 2w9pM1 TYR 53 HD2 0.01 0.10 0.02 -0.04 7.15 7.24 2w9pM1 TYR 53 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 2w9pM1 TYR 54 H 0.31 0.65 0.27 -0.55 8.29 8.97 2w9pM1 TYR 54 HA 0.10 0.28 0.99 -0.75 4.56 5.17 2w9pM1 TYR 54 HB2 0.03 -0.08 0.13 -0.04 3.06 3.10 2w9pM1 TYR 54 HB3 0.04 0.05 0.02 -0.04 2.98 3.05 2w9pM1 TYR 54 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 2w9pM1 TYR 54 HE2 0.01 0.01 -0.13 -0.04 6.85 6.71 2w9pM1 ILE 55 H 0.15 0.60 0.23 -0.55 8.25 8.68 2w9pM1 ILE 55 HA 0.10 0.23 1.16 -0.75 4.18 4.92 2w9pM1 ILE 55 HB 0.13 -0.06 0.12 -0.04 1.89 2.04 2w9pM1 ILE 55 HG12 0.09 0.02 -0.03 -0.04 1.49 1.53 2w9pM1 ILE 55 HG13 0.16 -0.08 -0.26 -0.04 1.21 0.98 2w9pM1 ILE 55 HG23 0.13 0.01 -0.07 -0.04 0.93 0.95 2w9pM1 ILE 55 HD13 0.08 0.02 -0.08 -0.04 0.88 0.85 2w9pM1 THR 56 H 0.07 0.72 0.30 -0.55 8.28 8.82 2w9pM1 THR 56 HA 0.03 0.22 1.04 -0.75 4.39 4.93 2w9pM1 THR 56 HB 0.03 -0.12 0.29 -0.04 4.32 4.48 2w9pM1 THR 56 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 2w9pM1 LEU 57 H 0.07 0.45 0.17 -0.55 8.37 8.52 2w9pM1 LEU 57 HA 0.12 -0.07 1.00 -0.75 4.35 4.65 2w9pM1 LEU 57 HB2 0.34 0.18 0.18 -0.04 1.64 2.30 2w9pM1 LEU 57 HB3 0.25 -0.06 0.05 -0.04 1.64 1.83 2w9pM1 LEU 57 HG 0.11 0.05 -0.10 -0.04 1.64 1.66 2w9pM1 LEU 57 HD13 0.26 -0.02 -0.38 -0.04 0.93 0.75 2w9pM1 LEU 57 HD23 0.39 -0.01 -0.08 -0.04 0.89 1.16 2w9pM1 ALA 58 H 0.04 0.64 0.17 -0.55 8.40 8.71 2w9pM1 ALA 58 HA 0.05 0.19 0.84 -0.75 4.34 4.66 2w9pM1 ALA 58 HB3 -0.05 -0.01 -0.10 -0.04 1.41 1.21 2w9pM1 ALA 59 H 0.14 0.69 0.07 -0.55 8.40 8.76 2w9pM1 ALA 59 HA 0.01 -0.04 0.65 -0.75 4.34 4.21 2w9pM1 ALA 59 HB3 0.22 0.04 -0.19 -0.04 1.41 1.44 2w9pM1 THR 60 H 0.06 0.32 0.09 -0.55 8.28 8.20 2w9pM1 THR 60 HA 0.08 0.53 0.71 -0.75 4.39 4.95 2w9pM1 THR 60 HB 0.04 0.07 0.07 -0.04 4.32 4.46 2w9pM1 THR 60 HG23 0.05 -0.06 -0.24 -0.04 1.22 0.93 2w9pM1 ASP 61 H 0.11 0.52 0.30 -0.55 8.40 8.79 2w9pM1 ASP 61 HA 0.14 0.11 0.70 -0.75 4.63 4.82 2w9pM1 ASP 61 HB2 0.21 0.04 0.03 -0.04 2.71 2.96 2w9pM1 ASP 61 HB3 0.12 -0.04 0.09 -0.04 2.70 2.83 2w9pM1 ASP 62 H 0.12 0.27 0.03 -0.55 8.40 8.27 2w9pM1 ASP 62 HA 0.06 -0.18 0.42 -0.75 4.63 4.17 2w9pM1 ASP 62 HB2 0.16 -0.04 0.23 -0.04 2.71 3.01 2w9pM1 ASP 62 HB3 0.09 0.03 0.13 -0.04 2.70 2.91 2w9pM1 ALA 63 H 0.05 -0.46 0.48 -0.55 8.40 7.91 2w9pM1 ALA 63 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2w9pM1 ALA 63 HB3 0.04 0.07 0.18 -0.04 1.41 1.65 2w9pM1 GLY 64 H 0.04 -0.25 0.20 -0.55 8.43 7.88 2w9pM1 GLY 64 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2w9pM1 GLY 64 HA3 0.02 0.11 0.52 -0.51 4.01 4.15 2w9pM1 LYS 65 H 0.04 0.17 -0.53 -0.55 8.42 7.55 2w9pM1 LYS 65 HA 0.02 0.02 0.21 -0.75 4.32 3.81 2w9pM1 LYS 65 HB2 0.05 0.12 0.09 -0.04 1.87 2.09 2w9pM1 LYS 65 HB3 0.04 -0.07 -0.05 -0.04 1.79 1.68 2w9pM1 LYS 65 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 2w9pM1 LYS 65 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.41 2w9pM1 LYS 65 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 2w9pM1 LYS 65 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 2w9pM1 LYS 65 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2w9pM1 LYS 65 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2w9pM1 LYS 66 H 0.01 0.14 0.09 -0.55 8.42 8.11 2w9pM1 LYS 66 HA 0.02 0.11 0.37 -0.75 4.32 4.06 2w9pM1 LYS 66 HB2 -0.01 -0.01 0.20 -0.04 1.87 2.00 2w9pM1 LYS 66 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2w9pM1 LYS 66 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2w9pM1 LYS 66 HG3 0.00 0.09 0.07 -0.04 1.46 1.59 2w9pM1 LYS 66 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.67 2w9pM1 LYS 66 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2w9pM1 LYS 66 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2w9pM1 LYS 66 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2w9pM1 LYS 67 H 0.07 0.56 -0.03 -0.55 8.42 8.46 2w9pM1 LYS 67 HA -0.10 0.00 0.50 -0.75 4.32 3.97 2w9pM1 LYS 67 HB2 0.21 0.17 0.18 -0.04 1.87 2.39 2w9pM1 LYS 67 HB3 -0.25 -0.02 -0.04 -0.04 1.79 1.44 2w9pM1 LYS 67 HG2 -0.08 0.03 -0.04 -0.04 1.46 1.33 2w9pM1 LYS 67 HG3 0.02 -0.09 -0.12 -0.04 1.46 1.23 2w9pM1 LYS 67 HD2 0.13 -0.05 -0.02 -0.04 1.69 1.71 2w9pM1 LYS 67 HD3 0.09 0.00 -0.04 -0.04 1.68 1.69 2w9pM1 LYS 67 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.98 2w9pM1 LYS 67 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 2w9pM1 ILE 68 H -0.15 0.19 0.29 -0.55 8.25 8.04 2w9pM1 ILE 68 HA -0.00 0.06 0.82 -0.75 4.18 4.31 2w9pM1 ILE 68 HB -0.11 0.02 0.16 -0.04 1.89 1.92 2w9pM1 ILE 68 HG12 -0.06 0.08 0.16 -0.04 1.49 1.63 2w9pM1 ILE 68 HG13 -0.04 -0.03 0.04 -0.04 1.21 1.14 2w9pM1 ILE 68 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.79 2w9pM1 ILE 68 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.70 2w9pM1 TYR 69 H 0.06 0.63 0.32 -0.55 8.29 8.75 2w9pM1 TYR 69 HA -0.25 0.23 1.00 -0.75 4.56 4.79 2w9pM1 TYR 69 HB2 -0.50 -0.06 -0.14 -0.04 3.06 2.32 2w9pM1 TYR 69 HB3 -1.14 -0.06 -0.12 -0.04 2.98 1.63 2w9pM1 TYR 69 HD2 -0.29 -0.01 -0.51 -0.04 7.15 6.30 2w9pM1 TYR 69 HE2 -0.04 0.05 -0.15 -0.04 6.85 6.67 2w9pM1 LYS 70 H -0.19 0.57 0.29 -0.55 8.42 8.53 2w9pM1 LYS 70 HA -0.03 0.28 1.24 -0.75 4.32 5.05 2w9pM1 LYS 70 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 2w9pM1 LYS 70 HB3 0.02 0.02 -0.07 -0.04 1.79 1.72 2w9pM1 LYS 70 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 2w9pM1 LYS 70 HG3 -0.04 -0.03 -0.32 -0.04 1.46 1.03 2w9pM1 LYS 70 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.55 2w9pM1 LYS 70 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 2w9pM1 LYS 70 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2w9pM1 LYS 70 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2w9pM1 ALA 71 H 0.04 0.69 0.36 -0.55 8.40 8.94 2w9pM1 ALA 71 HA 0.10 0.23 0.79 -0.75 4.34 4.71 2w9pM1 ALA 71 HB3 0.25 -0.01 0.06 -0.04 1.41 1.67 2w9pM1 LYS 72 H 0.12 0.62 0.29 -0.55 8.42 8.90 2w9pM1 LYS 72 HA -0.02 0.32 1.05 -0.75 4.32 4.91 2w9pM1 LYS 72 HB2 0.05 -0.04 0.09 -0.04 1.87 1.92 2w9pM1 LYS 72 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 2w9pM1 LYS 72 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.34 2w9pM1 LYS 72 HG3 -0.34 0.06 0.04 -0.04 1.46 1.17 2w9pM1 LYS 72 HD2 0.37 -0.00 -0.12 -0.04 1.69 1.89 2w9pM1 LYS 72 HD3 0.13 0.06 -0.51 -0.04 1.68 1.32 2w9pM1 LYS 72 HE2 0.10 0.02 -0.19 -0.04 2.99 2.87 2w9pM1 LYS 72 HE3 0.07 -0.06 -0.21 -0.04 2.99 2.75 2w9pM1 ILE 73 H 0.09 0.66 0.31 -0.55 8.25 8.77 2w9pM1 ILE 73 HA 0.22 0.25 1.11 -0.75 4.18 5.00 2w9pM1 ILE 73 HB 0.24 -0.04 0.13 -0.04 1.89 2.17 2w9pM1 ILE 73 HG12 0.23 0.05 -0.17 -0.04 1.49 1.56 2w9pM1 ILE 73 HG13 0.18 -0.06 -0.29 -0.04 1.21 1.00 2w9pM1 ILE 73 HG23 0.23 -0.00 -0.23 -0.04 0.93 0.88 2w9pM1 ILE 73 HD13 0.21 -0.01 -0.13 -0.04 0.88 0.92 2w9pM1 TRP 74 H 0.36 0.68 0.35 -0.55 7.97 8.81 2w9pM1 TRP 74 HA -0.00 0.14 0.86 -0.75 4.62 4.87 2w9pM1 TRP 74 HB2 -0.02 -0.00 0.05 -0.04 3.23 3.23 2w9pM1 TRP 74 HB3 0.04 0.05 0.21 -0.04 3.23 3.49 2w9pM1 TRP 74 HD1 -0.06 -0.00 -0.19 -0.04 7.22 6.93 2w9pM1 TRP 74 HE1 -0.05 -0.32 -0.10 -0.04 10.20 9.68 2w9pM1 TRP 74 HE3 -0.02 0.01 -0.08 -0.04 7.59 7.46 2w9pM1 TRP 74 HZ2 -0.14 -0.00 -0.18 -0.04 7.44 7.08 2w9pM1 TRP 74 HZ3 -0.42 0.05 -0.08 -0.04 7.13 6.63 2w9pM1 TRP 74 HH2 -0.30 0.05 -0.09 -0.04 7.19 6.81 2w9pM1 VAL 75 H -0.08 0.68 0.37 -0.55 8.24 8.66 2w9pM1 VAL 75 HA -0.18 0.23 0.86 -0.75 4.13 4.29 2w9pM1 VAL 75 HB 0.20 0.03 0.23 -0.04 2.12 2.54 2w9pM1 VAL 75 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 2w9pM1 VAL 75 HG23 0.14 0.01 -0.17 -0.04 0.95 0.89 2w9pM1 LYS 76 H -0.40 0.46 -0.03 -0.55 8.42 7.89 2w9pM1 LYS 76 HA -0.68 0.14 0.90 -0.75 4.32 3.92 2w9pM1 LYS 76 HB2 -0.74 0.09 0.08 -0.04 1.87 1.27 2w9pM1 LYS 76 HB3 -1.31 0.00 0.07 -0.04 1.79 0.51 2w9pM1 LYS 76 HG2 -1.56 -0.13 -0.34 -0.04 1.46 -0.62 2w9pM1 LYS 76 HG3 -1.63 0.07 -0.11 -0.04 1.46 -0.25 2w9pM1 LYS 76 HD2 -0.80 0.05 0.05 -0.04 1.69 0.94 2w9pM1 LYS 76 HD3 -0.61 -0.05 -0.26 -0.04 1.68 0.72 2w9pM1 LYS 76 HE2 -0.66 -0.00 -0.06 -0.04 2.99 2.23 2w9pM1 LYS 76 HE3 -0.98 -0.03 -0.02 -0.04 2.99 1.92 2w9pM1 GLU 77 H -0.14 0.27 -0.19 -0.55 8.60 7.99 2w9pM1 GLU 77 HA -0.08 0.06 0.42 -0.75 4.29 3.94 2w9pM1 GLU 77 HB2 0.09 0.07 -0.04 -0.04 2.09 2.17 2w9pM1 GLU 77 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 2w9pM1 GLU 77 HG2 0.05 0.02 -0.00 -0.04 2.34 2.36 2w9pM1 GLU 77 HG3 0.26 -0.01 0.03 -0.04 2.34 2.58 2w9pM1 TRP 78 H -0.07 0.07 -0.27 -0.55 7.97 7.15 2w9pM1 TRP 78 HA -0.03 0.14 0.53 -0.75 4.62 4.51 2w9pM1 TRP 78 HB2 -0.03 0.06 0.06 -0.04 3.23 3.28 2w9pM1 TRP 78 HB3 -0.03 0.00 0.03 -0.04 3.23 3.19 2w9pM1 TRP 78 HD1 -0.05 -0.06 0.00 -0.04 7.22 7.06 2w9pM1 TRP 78 HE1 -0.08 0.04 -0.00 -0.04 10.20 10.11 2w9pM1 TRP 78 HE3 -0.03 0.01 -0.20 -0.04 7.59 7.33 2w9pM1 TRP 78 HZ2 -0.06 0.23 0.06 -0.04 7.44 7.63 2w9pM1 TRP 78 HZ3 -0.03 0.00 -0.04 -0.04 7.13 7.02 2w9pM1 TRP 78 HH2 -0.03 0.02 0.00 -0.04 7.19 7.14 2w9pM1 GLU 79 H -0.53 0.29 -0.45 -0.55 8.60 7.36 2w9pM1 GLU 79 HA -0.08 0.18 0.67 -0.75 4.29 4.30 2w9pM1 GLU 79 HB2 -1.00 -0.06 -0.06 -0.04 2.09 0.92 2w9pM1 GLU 79 HB3 -0.60 -0.01 0.07 -0.04 1.99 1.41 2w9pM1 GLU 79 HG2 -0.11 0.03 0.07 -0.04 2.34 2.29 2w9pM1 GLU 79 HG3 -0.31 -0.03 0.02 -0.04 2.34 1.99 2w9pM1 ASP 80 H -0.07 0.16 -0.36 -0.55 8.40 7.59 2w9pM1 ASP 80 HA -0.07 -0.01 0.35 -0.75 4.63 4.14 2w9pM1 ASP 80 HB2 -0.06 -0.02 0.12 -0.04 2.71 2.70 2w9pM1 ASP 80 HB3 -0.04 -0.00 0.03 -0.04 2.70 2.66 2w9pM1 PHE 81 H -0.09 0.13 -0.12 -0.55 8.34 7.70 2w9pM1 PHE 81 HA -0.16 0.15 0.86 -0.75 4.62 4.71 2w9pM1 PHE 81 HB2 -0.33 0.34 -0.47 -0.04 3.15 2.64 2w9pM1 PHE 81 HB3 -0.47 -0.39 -0.05 -0.04 3.06 2.11 2w9pM1 PHE 81 HD2 -0.17 0.07 -0.15 -0.04 7.28 6.99 2w9pM1 PHE 81 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 2w9pM1 PHE 81 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.35 2w9pM1 LYS 82 H -0.20 0.38 0.16 -0.55 8.42 8.21 2w9pM1 LYS 82 HA -0.02 0.08 0.68 -0.75 4.32 4.31 2w9pM1 LYS 82 HB2 -0.43 -0.01 -0.09 -0.04 1.87 1.30 2w9pM1 LYS 82 HB3 -0.81 0.02 -0.08 -0.04 1.79 0.87 2w9pM1 LYS 82 HG2 -0.28 -0.03 -0.02 -0.04 1.46 1.09 2w9pM1 LYS 82 HG3 -0.32 0.01 -0.10 -0.04 1.46 1.01 2w9pM1 LYS 82 HD2 -2.16 0.00 -0.06 -0.04 1.69 -0.56 2w9pM1 LYS 82 HD3 -0.52 -0.02 -0.05 -0.04 1.68 1.05 2w9pM1 LYS 82 HE2 -0.47 0.04 -0.06 -0.04 2.99 2.45 2w9pM1 LYS 82 HE3 -0.39 -0.02 -0.08 -0.04 2.99 2.46 2w9pM1 LYS 83 H 0.27 0.33 0.10 -0.55 8.42 8.57 2w9pM1 LYS 83 HA 0.32 0.17 0.81 -0.75 4.32 4.87 2w9pM1 LYS 83 HB2 0.63 0.01 -0.17 -0.04 1.87 2.31 2w9pM1 LYS 83 HB3 0.54 -0.08 0.12 -0.04 1.79 2.33 2w9pM1 LYS 83 HG2 0.22 0.11 -0.13 -0.04 1.46 1.63 2w9pM1 LYS 83 HG3 0.29 0.03 0.03 -0.04 1.46 1.77 2w9pM1 LYS 83 HD2 0.20 -0.07 -0.14 -0.04 1.69 1.63 2w9pM1 LYS 83 HD3 0.16 0.05 -0.05 -0.04 1.68 1.80 2w9pM1 LYS 83 HE2 0.67 -0.04 -0.05 -0.04 2.99 3.53 2w9pM1 LYS 83 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.98 2w9pM1 VAL 84 H 0.22 0.20 0.09 -0.55 8.24 8.21 2w9pM1 VAL 84 HA 0.20 0.10 0.88 -0.75 4.13 4.56 2w9pM1 VAL 84 HB 0.01 0.02 0.18 -0.04 2.12 2.29 2w9pM1 VAL 84 HG13 0.09 0.05 -0.11 -0.04 0.97 0.96 2w9pM1 VAL 84 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 2w9pM1 VAL 85 H 0.13 0.50 0.46 -0.55 8.24 8.79 2w9pM1 VAL 85 HA 0.07 0.18 0.88 -0.75 4.13 4.51 2w9pM1 VAL 85 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2w9pM1 VAL 85 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 2w9pM1 VAL 85 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 2w9pM1 GLU 86 H 0.11 0.34 0.31 -0.55 8.60 8.82 2w9pM1 GLU 86 HA 0.11 0.13 0.30 -0.75 4.29 4.08 2w9pM1 GLU 86 HB2 0.06 0.11 -0.15 -0.04 2.09 2.07 2w9pM1 GLU 86 HB3 0.07 -0.09 -0.01 -0.04 1.99 1.91 2w9pM1 GLU 86 HG2 0.06 0.00 -0.05 -0.04 2.34 2.31 2w9pM1 GLU 86 HG3 0.07 0.04 0.12 -0.04 2.34 2.54 2w9pM1 PHE 87 H 0.16 0.31 0.07 -0.55 8.34 8.32 2w9pM1 PHE 87 HA 0.02 0.16 0.43 -0.75 4.62 4.48 2w9pM1 PHE 87 HB2 -0.00 0.04 -0.00 -0.04 3.15 3.15 2w9pM1 PHE 87 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 2w9pM1 PHE 87 HD2 -0.41 -0.02 -0.17 -0.04 7.28 6.64 2w9pM1 PHE 87 HE2 -0.98 -0.02 -0.21 -0.04 7.38 6.13 2w9pM1 PHE 87 HZ -0.62 -0.00 -0.22 -0.04 7.32 6.44 2w9pM1 LYS 88 H -0.22 0.44 0.25 -0.55 8.42 8.33 2w9pM1 LYS 88 HA 0.07 0.12 0.57 -0.75 4.32 4.32 2w9pM1 LYS 88 HB2 -0.00 0.11 0.05 -0.04 1.87 1.98 2w9pM1 LYS 88 HB3 0.05 0.09 0.08 -0.04 1.79 1.96 2w9pM1 LYS 88 HG2 0.02 0.02 -0.07 -0.04 1.46 1.38 2w9pM1 LYS 88 HG3 0.00 -0.06 -0.13 -0.04 1.46 1.23 2w9pM1 LYS 88 HD2 -0.06 -0.11 -0.11 -0.04 1.69 1.37 2w9pM1 LYS 88 HD3 -0.03 0.08 -0.14 -0.04 1.68 1.56 2w9pM1 LYS 88 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2w9pM1 LYS 88 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2w9pM1 LEU 89 H 0.01 0.15 0.14 -0.55 8.37 8.13 2w9pM1 LEU 89 HA -0.79 0.14 0.59 -0.75 4.35 3.53 2w9pM1 LEU 89 HB2 -0.09 -0.03 0.15 -0.04 1.64 1.63 2w9pM1 LEU 89 HB3 -0.14 -0.01 0.05 -0.04 1.64 1.50 2w9pM1 LEU 89 HG -0.70 -0.02 -0.01 -0.04 1.64 0.87 2w9pM1 LEU 89 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.80 2w9pM1 LEU 89 HD23 -0.32 0.02 0.01 -0.04 0.89 0.55 2w9pM1 VAL 90 H -0.36 0.73 0.31 -0.55 8.24 8.38 2w9pM1 VAL 90 HA -0.10 0.19 0.60 -0.75 4.13 4.06 2w9pM1 VAL 90 HB -0.13 0.03 -0.07 -0.04 2.12 1.91 2w9pM1 VAL 90 HG13 -0.06 -0.00 -0.03 -0.04 0.97 0.84 2w9pM1 VAL 90 HG23 -0.10 0.03 -0.17 -0.04 0.95 0.67