============================================================================= 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 -32.770 -16.221 25.772 -99.200 -91.000 PHE 19 1.000 -20.680 -15.704 32.611 -99.200 -91.000 TYR 24 0.840 -24.166 -15.456 44.599 -99.200 -91.000 HIS 31 0.900 -24.364 -28.254 45.891 -99.200 -91.000 PHE 34 1.000 -31.474 -22.333 34.671 -99.200 -91.000 TYR 50 0.840 -29.819 -11.049 26.611 -99.200 -91.000 TYR 51 0.840 -32.040 -4.905 32.085 -99.200 -91.000 TYR 66 0.840 -29.627 -16.501 43.600 -99.200 -91.000 TRP 71 1.040 -22.003 -4.810 28.078 -99.200 -91.000 TRP6 71 1.020 -19.809 -4.014 28.128 -99.200 -91.000 TRP 75 1.040 -20.443 -7.272 19.341 -99.200 -91.000 TRP6 75 1.020 -18.537 -5.979 18.978 -99.200 -91.000 PHE 78 1.000 -16.873 -8.559 27.982 -99.200 -91.000 PHE 84 1.000 -26.630 -14.796 40.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9pN1 GLY 4 HA2 0.02 -0.04 0.23 -0.51 4.01 3.72 2w9pN1 GLY 4 HA3 0.04 -0.06 0.17 -0.51 4.01 3.65 2w9pN1 ILE 5 H 0.06 0.09 0.12 -0.55 8.25 7.97 2w9pN1 ILE 5 HA 0.09 0.15 0.57 -0.75 4.18 4.24 2w9pN1 ILE 5 HB 0.06 -0.00 0.09 -0.04 1.89 1.99 2w9pN1 ILE 5 HG12 0.12 -0.03 -0.03 -0.04 1.49 1.51 2w9pN1 ILE 5 HG13 0.31 -0.03 -0.02 -0.04 1.21 1.44 2w9pN1 ILE 5 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.89 2w9pN1 ILE 5 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 2w9pN1 VAL 6 H 0.04 0.64 0.46 -0.55 8.24 8.84 2w9pN1 VAL 6 HA 0.03 0.07 0.57 -0.75 4.13 4.05 2w9pN1 VAL 6 HB 0.03 0.00 0.09 -0.04 2.12 2.20 2w9pN1 VAL 6 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 2w9pN1 VAL 6 HG23 0.02 0.02 0.06 -0.04 0.95 1.00 2w9pN1 ASN 7 H 0.02 0.13 0.16 -0.55 8.53 8.30 2w9pN1 ASN 7 HA 0.04 0.04 0.87 -0.75 4.76 4.95 2w9pN1 ASN 7 HB2 0.02 -0.04 0.09 -0.04 2.88 2.91 2w9pN1 ASN 7 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 2w9pN1 ASN 7 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 2w9pN1 ASN 7 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 2w9pN1 VAL 8 H -0.00 0.56 0.41 -0.55 8.24 8.66 2w9pN1 VAL 8 HA 0.03 0.14 0.74 -0.75 4.13 4.28 2w9pN1 VAL 8 HB -0.18 0.05 0.20 -0.04 2.12 2.15 2w9pN1 VAL 8 HG13 -0.29 -0.01 -0.20 -0.04 0.97 0.43 2w9pN1 VAL 8 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 2w9pN1 PRO 9 HA 0.01 0.06 0.68 -0.51 4.44 4.69 2w9pN1 PRO 9 HB2 0.03 0.00 0.02 -0.04 2.28 2.30 2w9pN1 PRO 9 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2w9pN1 PRO 9 HG2 0.06 -0.00 0.09 -0.04 2.03 2.14 2w9pN1 PRO 9 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 2w9pN1 PRO 9 HD2 0.05 0.09 0.30 -0.04 3.68 4.08 2w9pN1 PRO 9 HD3 0.03 0.21 0.05 -0.04 3.65 3.90 2w9pN1 ASN 10 H 0.02 0.13 0.11 -0.55 8.53 8.25 2w9pN1 ASN 10 HA 0.05 0.02 0.31 -0.75 4.76 4.38 2w9pN1 ASN 10 HB2 0.06 0.01 -0.05 -0.04 2.88 2.87 2w9pN1 ASN 10 HB3 0.10 0.28 -0.01 -0.04 2.79 3.12 2w9pN1 ASN 10 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 2w9pN1 ASN 10 HD22 0.06 0.05 0.04 -0.04 7.74 7.85 2w9pN1 PRO 11 HA -0.28 0.08 -0.05 -0.51 4.44 3.68 2w9pN1 PRO 11 HB2 -0.01 0.08 -0.28 -0.04 2.28 2.02 2w9pN1 PRO 11 HB3 -0.09 -0.07 -0.22 -0.04 2.02 1.61 2w9pN1 PRO 11 HG2 -0.02 0.13 0.00 -0.04 2.03 2.11 2w9pN1 PRO 11 HG3 -0.05 0.28 0.01 -0.04 2.03 2.23 2w9pN1 PRO 11 HD2 0.01 0.12 0.05 -0.04 3.68 3.83 2w9pN1 PRO 11 HD3 0.01 -0.08 0.18 -0.04 3.65 3.71 2w9pN1 ASN 12 H 0.08 0.03 -0.62 -0.55 8.53 7.48 2w9pN1 ASN 12 HA 0.19 0.14 0.72 -0.75 4.76 5.06 2w9pN1 ASN 12 HB2 0.08 0.01 0.03 -0.04 2.88 2.95 2w9pN1 ASN 12 HB3 0.11 -0.00 -0.04 -0.04 2.79 2.81 2w9pN1 ASN 12 HD21 0.28 -0.01 0.09 -0.04 7.03 7.35 2w9pN1 ASN 12 HD22 0.23 -0.01 0.16 -0.04 7.74 8.08 2w9pN1 ASN 13 H 0.29 0.63 0.04 -0.55 8.53 8.94 2w9pN1 ASN 13 HA 0.11 0.05 0.37 -0.75 4.76 4.53 2w9pN1 ASN 13 HB2 0.18 0.15 0.19 -0.04 2.88 3.35 2w9pN1 ASN 13 HB3 0.15 -0.05 0.08 -0.04 2.79 2.92 2w9pN1 ASN 13 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 2w9pN1 ASN 13 HD22 0.06 0.05 0.07 -0.04 7.74 7.88 2w9pN1 THR 14 H 0.01 0.19 0.19 -0.55 8.28 8.12 2w9pN1 THR 14 HA -0.01 0.07 0.38 -0.75 4.39 4.07 2w9pN1 THR 14 HB -0.06 0.05 -0.04 -0.04 4.32 4.24 2w9pN1 THR 14 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 2w9pN1 LYS 15 H -0.28 0.12 -0.25 -0.55 8.42 7.46 2w9pN1 LYS 15 HA -0.23 0.11 0.48 -0.75 4.32 3.93 2w9pN1 LYS 15 HB2 -0.54 0.05 -0.02 -0.04 1.87 1.32 2w9pN1 LYS 15 HB3 -0.30 0.05 0.06 -0.04 1.79 1.56 2w9pN1 LYS 15 HG2 -0.46 -0.12 -0.05 -0.04 1.46 0.80 2w9pN1 LYS 15 HG3 -1.72 0.02 -0.03 -0.04 1.46 -0.31 2w9pN1 LYS 15 HD2 -0.24 0.01 -0.01 -0.04 1.69 1.41 2w9pN1 LYS 15 HD3 -0.29 0.03 -0.02 -0.04 1.68 1.37 2w9pN1 LYS 15 HE2 -0.72 0.01 -0.06 -0.04 2.99 2.18 2w9pN1 LYS 15 HE3 -0.28 -0.01 -0.04 -0.04 2.99 2.62 2w9pN1 PHE 16 H -0.67 0.32 -0.13 -0.55 8.34 7.31 2w9pN1 PHE 16 HA -0.15 0.04 0.44 -0.75 4.62 4.19 2w9pN1 PHE 16 HB2 -0.01 0.21 -0.09 -0.04 3.15 3.23 2w9pN1 PHE 16 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.93 2w9pN1 PHE 16 HD2 -0.17 0.00 -0.12 -0.04 7.28 6.96 2w9pN1 PHE 16 HE2 -0.04 0.03 -0.07 -0.04 7.38 7.26 2w9pN1 PHE 16 HZ 0.06 0.03 -0.06 -0.04 7.32 7.31 2w9pN1 GLN 17 H 0.05 0.43 -0.13 -0.55 8.47 8.27 2w9pN1 GLN 17 HA -0.17 0.02 0.36 -0.75 4.36 3.82 2w9pN1 GLN 17 HB2 0.06 0.13 -0.12 -0.04 2.15 2.19 2w9pN1 GLN 17 HB3 -0.05 0.03 0.02 -0.04 2.02 1.97 2w9pN1 GLN 17 HG2 0.31 -0.06 0.00 -0.04 2.40 2.61 2w9pN1 GLN 17 HG3 0.19 0.09 0.01 -0.04 2.39 2.64 2w9pN1 GLN 17 HE21 0.13 0.01 -0.03 -0.04 6.97 7.04 2w9pN1 GLN 17 HE22 0.15 0.01 -0.01 -0.04 7.69 7.80 2w9pN1 GLU 18 H -0.11 0.48 -0.44 -0.55 8.60 7.99 2w9pN1 GLU 18 HA -0.15 0.06 0.67 -0.75 4.29 4.12 2w9pN1 GLU 18 HB2 -0.10 0.28 0.12 -0.04 2.09 2.34 2w9pN1 GLU 18 HB3 -0.08 -0.01 -0.03 -0.04 1.99 1.83 2w9pN1 GLU 18 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.22 2w9pN1 GLU 18 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.22 2w9pN1 LEU 19 H -0.07 0.23 -0.25 -0.55 8.37 7.73 2w9pN1 LEU 19 HA 0.05 0.06 0.50 -0.75 4.35 4.20 2w9pN1 LEU 19 HB2 -0.07 0.33 0.32 -0.04 1.64 2.18 2w9pN1 LEU 19 HB3 0.03 0.04 0.17 -0.04 1.64 1.83 2w9pN1 LEU 19 HG 0.04 -0.05 -0.06 -0.04 1.64 1.53 2w9pN1 LEU 19 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2w9pN1 LEU 19 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.36 2w9pN1 ALA 20 H -0.03 0.68 -0.16 -0.55 8.40 8.34 2w9pN1 ALA 20 HA 0.07 -0.03 0.23 -0.75 4.34 3.86 2w9pN1 ALA 20 HB3 -0.11 0.06 0.02 -0.04 1.41 1.34 2w9pN1 ARG 21 H -0.25 0.41 -0.26 -0.55 8.46 7.81 2w9pN1 ARG 21 HA -0.14 -0.05 0.26 -0.75 4.34 3.66 2w9pN1 ARG 21 HB2 -0.17 0.01 0.29 -0.04 1.90 1.98 2w9pN1 ARG 21 HB3 -0.05 0.05 -0.00 -0.04 1.80 1.76 2w9pN1 ARG 21 HG2 -0.09 -0.00 0.00 -0.04 1.67 1.54 2w9pN1 ARG 21 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.57 2w9pN1 ARG 21 HD2 -0.67 -0.03 0.03 -0.04 3.22 2.51 2w9pN1 ARG 21 HD3 -0.33 0.02 -0.05 -0.04 3.22 2.81 2w9pN1 PHE 22 H 0.10 0.49 -0.54 -0.55 8.34 7.84 2w9pN1 PHE 22 HA -0.07 -0.00 0.34 -0.75 4.62 4.13 2w9pN1 PHE 22 HB2 -0.07 0.00 0.10 -0.04 3.15 3.14 2w9pN1 PHE 22 HB3 -0.06 0.28 0.20 -0.04 3.06 3.44 2w9pN1 PHE 22 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.16 2w9pN1 PHE 22 HE2 -0.06 -0.07 -0.21 -0.04 7.38 6.99 2w9pN1 PHE 22 HZ -0.10 0.03 -0.01 -0.04 7.32 7.20 2w9pN1 ALA 23 H -0.05 0.55 -0.01 -0.55 8.40 8.33 2w9pN1 ALA 23 HA -0.61 -0.01 0.41 -0.75 4.34 3.37 2w9pN1 ALA 23 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 2w9pN1 ILE 24 H -0.10 0.68 -0.18 -0.55 8.25 8.10 2w9pN1 ILE 24 HA -0.41 -0.04 0.31 -0.75 4.18 3.28 2w9pN1 ILE 24 HB -0.02 0.21 0.08 -0.04 1.89 2.12 2w9pN1 ILE 24 HG12 0.21 0.01 -0.08 -0.04 1.49 1.59 2w9pN1 ILE 24 HG13 0.24 -0.08 -0.14 -0.04 1.21 1.19 2w9pN1 ILE 24 HG23 0.03 -0.05 -0.20 -0.04 0.93 0.67 2w9pN1 ILE 24 HD13 0.13 -0.02 -0.13 -0.04 0.88 0.81 2w9pN1 GLN 25 H -0.12 0.70 0.04 -0.55 8.47 8.54 2w9pN1 GLN 25 HA -0.08 0.01 0.55 -0.75 4.36 4.08 2w9pN1 GLN 25 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.16 2w9pN1 GLN 25 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 2w9pN1 GLN 25 HG2 -0.04 0.20 0.21 -0.04 2.40 2.72 2w9pN1 GLN 25 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 2w9pN1 GLN 25 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2w9pN1 GLN 25 HE22 0.07 0.00 -0.04 -0.04 7.69 7.68 2w9pN1 ASP 26 H -0.35 0.40 -0.47 -0.55 8.40 7.43 2w9pN1 ASP 26 HA -0.19 0.02 0.52 -0.75 4.63 4.23 2w9pN1 ASP 26 HB2 -0.78 0.10 0.12 -0.04 2.71 2.10 2w9pN1 ASP 26 HB3 -0.52 0.24 0.27 -0.04 2.70 2.64 2w9pN1 TYR 27 H -0.45 0.56 0.07 -0.55 8.29 7.93 2w9pN1 TYR 27 HA -0.27 0.03 0.53 -0.75 4.56 4.09 2w9pN1 TYR 27 HB2 -1.03 -0.00 0.10 -0.04 3.06 2.08 2w9pN1 TYR 27 HB3 -0.89 0.08 0.14 -0.04 2.98 2.27 2w9pN1 TYR 27 HD2 -0.14 -0.01 -0.07 -0.04 7.15 6.88 2w9pN1 TYR 27 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.89 2w9pN1 ASN 28 H -0.12 0.64 -0.05 -0.55 8.53 8.45 2w9pN1 ASN 28 HA -0.08 -0.13 0.33 -0.75 4.76 4.13 2w9pN1 ASN 28 HB2 -0.06 0.03 0.17 -0.04 2.88 2.98 2w9pN1 ASN 28 HB3 -0.02 0.09 -0.08 -0.04 2.79 2.74 2w9pN1 ASN 28 HD21 0.03 0.37 0.08 -0.04 7.03 7.47 2w9pN1 ASN 28 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2w9pN1 LYS 29 H -0.10 0.61 -0.21 -0.55 8.42 8.17 2w9pN1 LYS 29 HA -0.06 -0.01 0.35 -0.75 4.32 3.84 2w9pN1 LYS 29 HB2 -0.08 0.10 0.19 -0.04 1.87 2.05 2w9pN1 LYS 29 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.67 2w9pN1 LYS 29 HG2 -0.03 -0.08 0.06 -0.04 1.46 1.37 2w9pN1 LYS 29 HG3 -0.05 0.28 0.17 -0.04 1.46 1.81 2w9pN1 LYS 29 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 2w9pN1 LYS 29 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 2w9pN1 LYS 29 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2w9pN1 LYS 29 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2w9pN1 LYS 30 H -0.14 0.48 -0.20 -0.55 8.42 8.00 2w9pN1 LYS 30 HA -0.09 -0.05 0.35 -0.75 4.32 3.78 2w9pN1 LYS 30 HB2 -0.21 0.08 0.32 -0.04 1.87 2.02 2w9pN1 LYS 30 HB3 -0.16 -0.05 0.03 -0.04 1.79 1.57 2w9pN1 LYS 30 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 2w9pN1 LYS 30 HG3 -0.09 0.10 0.04 -0.04 1.46 1.47 2w9pN1 LYS 30 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.45 2w9pN1 LYS 30 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 2w9pN1 LYS 30 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2w9pN1 LYS 30 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2w9pN1 GLN 31 H -0.30 0.62 -0.09 -0.55 8.47 8.16 2w9pN1 GLN 31 HA -0.12 0.14 0.82 -0.75 4.36 4.44 2w9pN1 GLN 31 HB2 -0.48 0.01 0.13 -0.04 2.15 1.76 2w9pN1 GLN 31 HB3 -0.19 -0.04 0.17 -0.04 2.02 1.92 2w9pN1 GLN 31 HG2 -0.14 -0.05 0.00 -0.04 2.40 2.17 2w9pN1 GLN 31 HG3 -0.10 0.04 -0.03 -0.04 2.39 2.26 2w9pN1 GLN 31 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2w9pN1 GLN 31 HE22 -0.28 -0.01 0.00 -0.04 7.69 7.36 2w9pN1 ASN 32 H -0.10 0.34 -0.25 -0.55 8.53 7.98 2w9pN1 ASN 32 HA -0.07 0.27 0.38 -0.75 4.76 4.58 2w9pN1 ASN 32 HB2 -0.03 -0.05 0.18 -0.04 2.88 2.94 2w9pN1 ASN 32 HB3 -0.05 0.06 0.15 -0.04 2.79 2.91 2w9pN1 ASN 32 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.87 2w9pN1 ASN 32 HD22 -0.03 0.00 0.13 -0.04 7.74 7.80 2w9pN1 ALA 33 H -0.08 0.31 0.03 -0.55 8.40 8.11 2w9pN1 ALA 33 HA 0.02 0.16 0.65 -0.75 4.34 4.42 2w9pN1 ALA 33 HB3 0.01 -0.05 0.10 -0.04 1.41 1.43 2w9pN1 HIS 34 H 0.14 0.06 0.11 -0.55 8.41 8.18 2w9pN1 HIS 34 HA 0.02 0.23 0.68 -0.75 4.63 4.81 2w9pN1 HIS 34 HB2 0.02 0.09 -0.06 -0.04 3.26 3.27 2w9pN1 HIS 34 HB3 0.04 -0.14 0.20 -0.04 3.20 3.26 2w9pN1 HIS 34 HD2 0.02 0.06 0.03 -0.04 6.97 7.03 2w9pN1 HIS 34 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.62 2w9pN1 LEU 35 H 0.08 0.09 -0.02 -0.55 8.37 7.97 2w9pN1 LEU 35 HA 0.04 0.43 0.79 -0.75 4.35 4.85 2w9pN1 LEU 35 HB2 0.08 0.02 0.06 -0.04 1.64 1.75 2w9pN1 LEU 35 HB3 0.12 -0.07 -0.16 -0.04 1.64 1.49 2w9pN1 LEU 35 HG 0.19 -0.11 -0.07 -0.04 1.64 1.62 2w9pN1 LEU 35 HD13 0.19 0.01 -0.09 -0.04 0.93 1.00 2w9pN1 LEU 35 HD23 0.33 0.03 -0.45 -0.04 0.89 0.75 2w9pN1 GLU 36 H 0.02 0.50 0.28 -0.55 8.60 8.85 2w9pN1 GLU 36 HA 0.07 0.06 0.80 -0.75 4.29 4.46 2w9pN1 GLU 36 HB2 -0.07 0.15 0.15 -0.04 2.09 2.27 2w9pN1 GLU 36 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2w9pN1 GLU 36 HG2 -0.09 0.05 -0.36 -0.04 2.34 1.90 2w9pN1 GLU 36 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.19 2w9pN1 PHE 37 H 0.24 0.15 0.03 -0.55 8.34 8.21 2w9pN1 PHE 37 HA 0.06 -0.10 0.40 -0.75 4.62 4.22 2w9pN1 PHE 37 HB2 0.05 -0.02 0.02 -0.04 3.15 3.15 2w9pN1 PHE 37 HB3 0.03 0.04 0.05 -0.04 3.06 3.13 2w9pN1 PHE 37 HD2 0.05 -0.02 -0.22 -0.04 7.28 7.06 2w9pN1 PHE 37 HE2 0.05 0.00 -0.23 -0.04 7.38 7.16 2w9pN1 PHE 37 HZ 0.06 -0.06 -0.20 -0.04 7.32 7.07 2w9pN1 VAL 38 H -0.49 0.33 0.40 -0.55 8.24 7.93 2w9pN1 VAL 38 HA -0.16 0.16 0.85 -0.75 4.13 4.23 2w9pN1 VAL 38 HB -0.20 0.15 0.19 -0.04 2.12 2.22 2w9pN1 VAL 38 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.76 2w9pN1 VAL 38 HG23 -0.06 -0.03 -0.22 -0.04 0.95 0.59 2w9pN1 GLU 39 H -0.58 0.52 0.34 -0.55 8.60 8.34 2w9pN1 GLU 39 HA -0.71 0.14 0.37 -0.75 4.29 3.34 2w9pN1 GLU 39 HB2 -0.07 0.00 0.18 -0.04 2.09 2.16 2w9pN1 GLU 39 HB3 -0.16 0.12 -0.12 -0.04 1.99 1.79 2w9pN1 GLU 39 HG2 -0.13 -0.02 -0.10 -0.04 2.34 2.05 2w9pN1 GLU 39 HG3 -0.11 -0.11 -0.35 -0.04 2.34 1.73 2w9pN1 ASN 40 H 0.12 0.24 0.15 -0.55 8.53 8.48 2w9pN1 ASN 40 HA 0.12 0.08 0.96 -0.75 4.76 5.17 2w9pN1 ASN 40 HB2 0.15 0.03 -0.11 -0.04 2.88 2.90 2w9pN1 ASN 40 HB3 0.10 0.06 -0.03 -0.04 2.79 2.88 2w9pN1 ASN 40 HD21 0.19 0.04 -0.52 -0.04 7.03 6.70 2w9pN1 ASN 40 HD22 0.24 0.22 -0.08 -0.04 7.74 8.08 2w9pN1 LEU 41 H 0.02 0.51 0.32 -0.55 8.37 8.67 2w9pN1 LEU 41 HA 0.00 0.19 0.79 -0.75 4.35 4.58 2w9pN1 LEU 41 HB2 -0.02 -0.05 -0.07 -0.04 1.64 1.45 2w9pN1 LEU 41 HB3 -0.01 0.01 0.02 -0.04 1.64 1.61 2w9pN1 LEU 41 HG -0.01 -0.01 0.10 -0.04 1.64 1.68 2w9pN1 LEU 41 HD13 -0.01 0.00 0.08 -0.04 0.93 0.97 2w9pN1 LEU 41 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2w9pN1 ASN 42 H 0.02 0.47 0.37 -0.55 8.53 8.85 2w9pN1 ASN 42 HA -0.01 0.19 0.51 -0.75 4.76 4.70 2w9pN1 ASN 42 HB2 -0.00 0.06 -0.09 -0.04 2.88 2.81 2w9pN1 ASN 42 HB3 0.01 -0.09 0.11 -0.04 2.79 2.78 2w9pN1 ASN 42 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2w9pN1 ASN 42 HD22 -0.00 0.08 0.09 -0.04 7.74 7.86 2w9pN1 VAL 43 H -0.03 0.28 0.10 -0.55 8.24 8.05 2w9pN1 VAL 43 HA 0.08 0.34 0.46 -0.75 4.13 4.26 2w9pN1 VAL 43 HB -0.06 0.10 0.13 -0.04 2.12 2.25 2w9pN1 VAL 43 HG13 -0.48 -0.02 -0.04 -0.04 0.97 0.39 2w9pN1 VAL 43 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.77 2w9pN1 LYS 44 H 0.17 0.63 0.30 -0.55 8.42 8.97 2w9pN1 LYS 44 HA 0.08 0.12 0.97 -0.75 4.32 4.74 2w9pN1 LYS 44 HB2 0.40 -0.06 0.09 -0.04 1.87 2.26 2w9pN1 LYS 44 HB3 0.18 0.06 0.02 -0.04 1.79 2.01 2w9pN1 LYS 44 HG2 0.09 -0.01 0.01 -0.04 1.46 1.50 2w9pN1 LYS 44 HG3 0.06 0.01 -0.01 -0.04 1.46 1.48 2w9pN1 LYS 44 HD2 0.05 0.03 -0.10 -0.04 1.69 1.63 2w9pN1 LYS 44 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 2w9pN1 LYS 44 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2w9pN1 LYS 44 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2w9pN1 GLU 45 H 0.04 0.79 0.40 -0.55 8.60 9.28 2w9pN1 GLU 45 HA -0.45 0.11 0.86 -0.75 4.29 4.06 2w9pN1 GLU 45 HB2 0.05 -0.05 -0.07 -0.04 2.09 1.98 2w9pN1 GLU 45 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 2w9pN1 GLU 45 HG2 -0.11 0.02 -0.11 -0.04 2.34 2.09 2w9pN1 GLU 45 HG3 -0.43 -0.03 -0.02 -0.04 2.34 1.83 2w9pN1 GLN 46 H -0.35 0.65 0.31 -0.55 8.47 8.54 2w9pN1 GLN 46 HA -0.03 0.38 0.53 -0.75 4.36 4.49 2w9pN1 GLN 46 HB2 0.12 -0.01 -0.11 -0.04 2.15 2.10 2w9pN1 GLN 46 HB3 -0.23 -0.02 0.02 -0.04 2.02 1.75 2w9pN1 GLN 46 HG2 0.00 -0.14 -0.46 -0.04 2.40 1.76 2w9pN1 GLN 46 HG3 0.02 0.10 -0.25 -0.04 2.39 2.22 2w9pN1 GLN 46 HE21 0.07 0.00 -0.02 -0.04 6.97 6.98 2w9pN1 GLN 46 HE22 0.05 0.11 -0.05 -0.04 7.69 7.76 2w9pN1 VAL 47 H -0.01 0.29 0.06 -0.55 8.24 8.04 2w9pN1 VAL 47 HA 0.01 0.13 0.90 -0.75 4.13 4.42 2w9pN1 VAL 47 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2w9pN1 VAL 47 HG13 0.01 0.02 0.15 -0.04 0.97 1.11 2w9pN1 VAL 47 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 2w9pN1 VAL 48 H 0.10 -0.00 -0.07 -0.55 8.24 7.72 2w9pN1 VAL 48 HA 0.06 0.23 0.70 -0.75 4.13 4.37 2w9pN1 VAL 48 HB 0.20 -0.18 0.05 -0.04 2.12 2.16 2w9pN1 VAL 48 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.85 2w9pN1 VAL 48 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2w9pN1 ALA 49 H 0.53 0.09 -0.03 -0.55 8.40 8.45 2w9pN1 ALA 49 HA 0.20 0.31 0.76 -0.75 4.34 4.85 2w9pN1 ALA 49 HB3 0.42 0.01 0.06 -0.04 1.41 1.86 2w9pN1 GLY 50 H 0.30 0.02 -0.31 -0.55 8.43 7.89 2w9pN1 GLY 50 HA2 0.21 0.09 0.37 -0.51 4.01 4.17 2w9pN1 GLY 50 HA3 -0.00 0.04 0.30 -0.51 4.01 3.83 2w9pN1 ILE 51 H 0.12 0.30 0.19 -0.55 8.25 8.32 2w9pN1 ILE 51 HA 0.02 0.22 0.94 -0.75 4.18 4.61 2w9pN1 ILE 51 HB 0.09 -0.05 0.21 -0.04 1.89 2.10 2w9pN1 ILE 51 HG12 0.08 -0.05 -0.38 -0.04 1.49 1.09 2w9pN1 ILE 51 HG13 0.09 -0.05 -0.03 -0.04 1.21 1.18 2w9pN1 ILE 51 HG23 -0.57 0.02 -0.18 -0.04 0.93 0.16 2w9pN1 ILE 51 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.80 2w9pN1 MET 52 H -0.04 0.33 0.22 -0.55 8.47 8.42 2w9pN1 MET 52 HA 0.09 0.18 0.89 -0.75 4.52 4.92 2w9pN1 MET 52 HB2 -0.06 -0.07 0.06 -0.04 2.15 2.04 2w9pN1 MET 52 HB3 -0.44 0.02 0.07 -0.04 2.03 1.63 2w9pN1 MET 52 HG2 -0.04 0.03 -0.08 -0.04 2.63 2.49 2w9pN1 MET 52 HG3 -0.28 0.04 -0.16 -0.04 2.56 2.11 2w9pN1 MET 52 HE3 -0.12 0.01 -0.07 -0.04 2.10 1.88 2w9pN1 TYR 53 H 0.12 0.54 0.32 -0.55 8.29 8.73 2w9pN1 TYR 53 HA -0.09 0.28 1.05 -0.75 4.56 5.04 2w9pN1 TYR 53 HB2 0.10 0.08 0.24 -0.04 3.06 3.43 2w9pN1 TYR 53 HB3 0.10 -0.03 -0.01 -0.04 2.98 3.00 2w9pN1 TYR 53 HD2 0.09 0.07 -0.03 -0.04 7.15 7.23 2w9pN1 TYR 53 HE2 0.13 -0.01 -0.09 -0.04 6.85 6.85 2w9pN1 TYR 54 H 0.12 0.75 0.25 -0.55 8.29 8.86 2w9pN1 TYR 54 HA 0.09 0.30 0.94 -0.75 4.56 5.13 2w9pN1 TYR 54 HB2 0.05 -0.10 0.25 -0.04 3.06 3.22 2w9pN1 TYR 54 HB3 0.04 0.02 0.06 -0.04 2.98 3.05 2w9pN1 TYR 54 HD2 0.03 0.01 -0.14 -0.04 7.15 7.02 2w9pN1 TYR 54 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.70 2w9pN1 ILE 55 H 0.18 0.57 0.24 -0.55 8.25 8.69 2w9pN1 ILE 55 HA 0.10 0.28 0.95 -0.75 4.18 4.76 2w9pN1 ILE 55 HB 0.12 -0.06 0.06 -0.04 1.89 1.97 2w9pN1 ILE 55 HG12 0.10 0.04 -0.08 -0.04 1.49 1.51 2w9pN1 ILE 55 HG13 0.20 -0.12 -0.33 -0.04 1.21 0.91 2w9pN1 ILE 55 HG23 0.10 0.01 -0.06 -0.04 0.93 0.95 2w9pN1 ILE 55 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 2w9pN1 THR 56 H 0.05 0.57 0.34 -0.55 8.28 8.69 2w9pN1 THR 56 HA 0.01 0.29 1.18 -0.75 4.39 5.11 2w9pN1 THR 56 HB 0.00 -0.13 0.18 -0.04 4.32 4.33 2w9pN1 THR 56 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 2w9pN1 LEU 57 H 0.03 0.73 0.33 -0.55 8.37 8.92 2w9pN1 LEU 57 HA 0.07 0.06 1.03 -0.75 4.35 4.76 2w9pN1 LEU 57 HB2 0.28 0.10 0.01 -0.04 1.64 1.99 2w9pN1 LEU 57 HB3 0.22 -0.04 -0.05 -0.04 1.64 1.73 2w9pN1 LEU 57 HG 0.10 0.11 0.11 -0.04 1.64 1.92 2w9pN1 LEU 57 HD13 0.31 -0.02 -0.27 -0.04 0.93 0.90 2w9pN1 LEU 57 HD23 0.20 -0.00 -0.13 -0.04 0.89 0.92 2w9pN1 ALA 58 H -0.08 0.63 0.19 -0.55 8.40 8.60 2w9pN1 ALA 58 HA -0.03 0.22 0.97 -0.75 4.34 4.75 2w9pN1 ALA 58 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.31 2w9pN1 ALA 59 H 0.11 0.42 0.09 -0.55 8.40 8.48 2w9pN1 ALA 59 HA 0.04 -0.04 0.65 -0.75 4.34 4.23 2w9pN1 ALA 59 HB3 0.31 -0.01 -0.15 -0.04 1.41 1.53 2w9pN1 THR 60 H 0.08 0.23 -0.17 -0.55 8.28 7.86 2w9pN1 THR 60 HA 0.04 0.05 1.00 -0.75 4.39 4.72 2w9pN1 THR 60 HB -0.01 0.04 -0.28 -0.04 4.32 4.04 2w9pN1 THR 60 HG23 -0.03 0.16 -0.05 -0.04 1.22 1.26 2w9pN1 ASP 61 H 0.07 0.45 0.19 -0.55 8.40 8.56 2w9pN1 ASP 61 HA 0.11 -0.05 0.57 -0.75 4.63 4.52 2w9pN1 ASP 61 HB2 0.13 -0.01 0.14 -0.04 2.71 2.92 2w9pN1 ASP 61 HB3 0.06 0.07 0.29 -0.04 2.70 3.08 2w9pN1 ASP 62 H 0.04 0.17 0.12 -0.55 8.40 8.19 2w9pN1 ASP 62 HA 0.06 0.12 0.42 -0.75 4.63 4.47 2w9pN1 ASP 62 HB2 0.08 -0.18 0.35 -0.04 2.71 2.91 2w9pN1 ASP 62 HB3 0.23 0.08 0.14 -0.04 2.70 3.10 2w9pN1 ALA 63 H 0.04 0.09 0.14 -0.55 8.40 8.12 2w9pN1 ALA 63 HA -0.04 0.17 0.51 -0.75 4.34 4.22 2w9pN1 ALA 63 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2w9pN1 GLY 64 H 0.01 0.29 -0.06 -0.55 8.43 8.13 2w9pN1 GLY 64 HA2 0.01 0.14 0.65 -0.51 4.01 4.30 2w9pN1 GLY 64 HA3 0.02 0.02 0.26 -0.51 4.01 3.79 2w9pN1 LYS 65 H 0.02 0.51 0.20 -0.55 8.42 8.59 2w9pN1 LYS 65 HA 0.00 0.17 0.89 -0.75 4.32 4.63 2w9pN1 LYS 65 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 2w9pN1 LYS 65 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 2w9pN1 LYS 65 HG2 0.04 0.22 0.25 -0.04 1.46 1.93 2w9pN1 LYS 65 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2w9pN1 LYS 65 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2w9pN1 LYS 65 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 2w9pN1 LYS 65 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2w9pN1 LYS 65 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.83 2w9pN1 LYS 66 H -0.01 0.27 0.13 -0.55 8.42 8.25 2w9pN1 LYS 66 HA -0.01 0.05 0.64 -0.75 4.32 4.24 2w9pN1 LYS 66 HB2 -0.02 0.06 0.04 -0.04 1.87 1.90 2w9pN1 LYS 66 HB3 -0.03 -0.03 0.16 -0.04 1.79 1.85 2w9pN1 LYS 66 HG2 -0.05 -0.03 -0.23 -0.04 1.46 1.11 2w9pN1 LYS 66 HG3 -0.03 0.05 -0.26 -0.04 1.46 1.18 2w9pN1 LYS 66 HD2 -0.05 0.01 -0.14 -0.04 1.69 1.46 2w9pN1 LYS 66 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.53 2w9pN1 LYS 66 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2w9pN1 LYS 66 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.78 2w9pN1 LYS 67 H -0.01 0.18 0.42 -0.55 8.42 8.45 2w9pN1 LYS 67 HA -0.14 0.02 0.58 -0.75 4.32 4.03 2w9pN1 LYS 67 HB2 -0.00 -0.07 0.10 -0.04 1.87 1.86 2w9pN1 LYS 67 HB3 -0.47 0.04 -0.17 -0.04 1.79 1.14 2w9pN1 LYS 67 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 2w9pN1 LYS 67 HG3 -0.18 0.01 0.01 -0.04 1.46 1.26 2w9pN1 LYS 67 HD2 -0.05 -0.03 -0.24 -0.04 1.69 1.34 2w9pN1 LYS 67 HD3 0.00 0.14 -0.00 -0.04 1.68 1.78 2w9pN1 LYS 67 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 2w9pN1 LYS 67 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2w9pN1 ILE 68 H -0.23 0.12 0.24 -0.55 8.25 7.83 2w9pN1 ILE 68 HA -0.13 0.27 0.95 -0.75 4.18 4.51 2w9pN1 ILE 68 HB -0.16 -0.05 0.17 -0.04 1.89 1.80 2w9pN1 ILE 68 HG12 -0.08 0.02 -0.04 -0.04 1.49 1.35 2w9pN1 ILE 68 HG13 -0.10 0.01 -0.04 -0.04 1.21 1.04 2w9pN1 ILE 68 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2w9pN1 ILE 68 HD13 -0.07 0.01 0.00 -0.04 0.88 0.78 2w9pN1 TYR 69 H -0.06 0.74 0.43 -0.55 8.29 8.86 2w9pN1 TYR 69 HA -0.28 0.17 0.88 -0.75 4.56 4.57 2w9pN1 TYR 69 HB2 -0.33 -0.10 0.01 -0.04 3.06 2.60 2w9pN1 TYR 69 HB3 -1.05 0.08 -0.08 -0.04 2.98 1.89 2w9pN1 TYR 69 HD2 -0.29 0.09 -0.33 -0.04 7.15 6.57 2w9pN1 TYR 69 HE2 -0.02 -0.04 -0.17 -0.04 6.85 6.57 2w9pN1 LYS 70 H -0.16 0.58 0.22 -0.55 8.42 8.51 2w9pN1 LYS 70 HA -0.05 0.22 1.00 -0.75 4.32 4.73 2w9pN1 LYS 70 HB2 -0.07 -0.02 0.10 -0.04 1.87 1.83 2w9pN1 LYS 70 HB3 -0.04 0.04 -0.01 -0.04 1.79 1.74 2w9pN1 LYS 70 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 2w9pN1 LYS 70 HG3 -0.08 -0.20 -0.14 -0.04 1.46 1.00 2w9pN1 LYS 70 HD2 -0.05 0.13 -0.09 -0.04 1.69 1.64 2w9pN1 LYS 70 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 2w9pN1 LYS 70 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2w9pN1 LYS 70 HE3 -0.05 -0.06 -0.07 -0.04 2.99 2.77 2w9pN1 ALA 71 H 0.02 0.66 0.37 -0.55 8.40 8.91 2w9pN1 ALA 71 HA 0.03 0.33 1.09 -0.75 4.34 5.03 2w9pN1 ALA 71 HB3 0.10 -0.03 0.00 -0.04 1.41 1.44 2w9pN1 LYS 72 H 0.14 0.50 0.40 -0.55 8.42 8.91 2w9pN1 LYS 72 HA 0.21 0.50 1.14 -0.75 4.32 5.41 2w9pN1 LYS 72 HB2 0.14 -0.09 0.19 -0.04 1.87 2.07 2w9pN1 LYS 72 HB3 0.16 -0.03 0.03 -0.04 1.79 1.91 2w9pN1 LYS 72 HG2 0.54 0.02 -0.05 -0.04 1.46 1.92 2w9pN1 LYS 72 HG3 0.21 -0.02 -0.39 -0.04 1.46 1.22 2w9pN1 LYS 72 HD2 0.11 -0.01 -0.09 -0.04 1.69 1.66 2w9pN1 LYS 72 HD3 0.21 0.00 -0.08 -0.04 1.68 1.77 2w9pN1 LYS 72 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 2w9pN1 LYS 72 HE3 0.05 -0.01 -0.15 -0.04 2.99 2.83 2w9pN1 ILE 73 H 0.19 0.43 0.36 -0.55 8.25 8.68 2w9pN1 ILE 73 HA 0.23 0.25 1.19 -0.75 4.18 5.10 2w9pN1 ILE 73 HB 0.28 -0.04 0.05 -0.04 1.89 2.14 2w9pN1 ILE 73 HG12 0.17 0.03 -0.28 -0.04 1.49 1.37 2w9pN1 ILE 73 HG13 0.20 -0.01 -0.34 -0.04 1.21 1.02 2w9pN1 ILE 73 HG23 0.32 0.01 -0.33 -0.04 0.93 0.88 2w9pN1 ILE 73 HD13 0.20 0.00 -0.18 -0.04 0.88 0.86 2w9pN1 TRP 74 H 0.42 0.67 0.32 -0.55 7.97 8.83 2w9pN1 TRP 74 HA 0.11 0.12 0.63 -0.75 4.62 4.73 2w9pN1 TRP 74 HB2 0.15 0.03 0.11 -0.04 3.23 3.48 2w9pN1 TRP 74 HB3 0.29 -0.02 0.18 -0.04 3.23 3.64 2w9pN1 TRP 74 HD1 0.06 0.02 -0.23 -0.04 7.22 7.03 2w9pN1 TRP 74 HE1 0.05 -0.36 -0.24 -0.04 10.20 9.61 2w9pN1 TRP 74 HE3 0.43 0.01 -0.07 -0.04 7.59 7.91 2w9pN1 TRP 74 HZ2 0.01 0.03 -0.11 -0.04 7.44 7.33 2w9pN1 TRP 74 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 2w9pN1 TRP 74 HH2 -0.07 0.04 -0.05 -0.04 7.19 7.07 2w9pN1 VAL 75 H 0.26 0.66 0.41 -0.55 8.24 9.02 2w9pN1 VAL 75 HA 0.08 0.50 1.12 -0.75 4.13 5.07 2w9pN1 VAL 75 HB 0.28 -0.04 0.21 -0.04 2.12 2.53 2w9pN1 VAL 75 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.83 2w9pN1 VAL 75 HG23 0.30 0.06 -0.13 -0.04 0.95 1.14 2w9pN1 LYS 76 H -0.17 0.68 0.05 -0.55 8.42 8.43 2w9pN1 LYS 76 HA -0.10 0.11 0.83 -0.75 4.32 4.41 2w9pN1 LYS 76 HB2 -0.81 0.02 0.20 -0.04 1.87 1.24 2w9pN1 LYS 76 HB3 -1.35 0.03 0.10 -0.04 1.79 0.53 2w9pN1 LYS 76 HG2 -0.30 0.03 0.06 -0.04 1.46 1.21 2w9pN1 LYS 76 HG3 -1.11 -0.08 -0.27 -0.04 1.46 -0.04 2w9pN1 LYS 76 HD2 -0.71 0.02 0.01 -0.04 1.69 0.97 2w9pN1 LYS 76 HD3 -0.70 0.15 -0.05 -0.04 1.68 1.04 2w9pN1 LYS 76 HE2 -1.20 0.04 -0.05 -0.04 2.99 1.74 2w9pN1 LYS 76 HE3 -2.64 -0.03 -0.11 -0.04 2.99 0.16 2w9pN1 GLU 77 H 0.06 0.30 -0.21 -0.55 8.60 8.20 2w9pN1 GLU 77 HA -0.06 0.12 0.46 -0.75 4.29 4.06 2w9pN1 GLU 77 HB2 0.03 0.06 0.02 -0.04 2.09 2.15 2w9pN1 GLU 77 HB3 0.05 0.05 0.03 -0.04 1.99 2.07 2w9pN1 GLU 77 HG2 0.20 -0.01 -0.03 -0.04 2.34 2.46 2w9pN1 GLU 77 HG3 0.11 0.06 -0.03 -0.04 2.34 2.43 2w9pN1 TRP 78 H 0.34 0.10 -0.13 -0.55 7.97 7.74 2w9pN1 TRP 78 HA -0.04 0.12 0.35 -0.75 4.62 4.30 2w9pN1 TRP 78 HB2 -0.05 0.07 0.13 -0.04 3.23 3.34 2w9pN1 TRP 78 HB3 -0.04 0.00 0.08 -0.04 3.23 3.23 2w9pN1 TRP 78 HD1 -0.07 -0.09 0.06 -0.04 7.22 7.08 2w9pN1 TRP 78 HE1 -0.15 0.04 0.09 -0.04 10.20 10.14 2w9pN1 TRP 78 HE3 -0.06 0.01 -0.03 -0.04 7.59 7.47 2w9pN1 TRP 78 HZ2 -0.15 0.09 0.03 -0.04 7.44 7.36 2w9pN1 TRP 78 HZ3 -0.07 0.01 -0.02 -0.04 7.13 7.02 2w9pN1 TRP 78 HH2 -0.10 0.02 -0.01 -0.04 7.19 7.06 2w9pN1 GLU 79 H -0.44 0.12 -1.12 -0.55 8.60 6.62 2w9pN1 GLU 79 HA -0.29 0.19 0.66 -0.75 4.29 4.09 2w9pN1 GLU 79 HB2 -0.80 0.03 0.07 -0.04 2.09 1.36 2w9pN1 GLU 79 HB3 -0.45 -0.00 0.14 -0.04 1.99 1.64 2w9pN1 GLU 79 HG2 -0.69 0.09 0.04 -0.04 2.34 1.74 2w9pN1 GLU 79 HG3 -2.27 -0.10 -0.41 -0.04 2.34 -0.48 2w9pN1 ASP 80 H -0.16 0.35 0.06 -0.55 8.40 8.10 2w9pN1 ASP 80 HA -0.11 -0.02 0.34 -0.75 4.63 4.10 2w9pN1 ASP 80 HB2 -0.08 -0.03 0.01 -0.04 2.71 2.57 2w9pN1 ASP 80 HB3 -0.10 0.29 0.29 -0.04 2.70 3.14 2w9pN1 PHE 81 H -0.13 0.25 -0.29 -0.55 8.34 7.62 2w9pN1 PHE 81 HA -0.21 0.09 0.48 -0.75 4.62 4.22 2w9pN1 PHE 81 HB2 -0.29 0.09 -0.03 -0.04 3.15 2.88 2w9pN1 PHE 81 HB3 -0.43 -0.08 0.12 -0.04 3.06 2.63 2w9pN1 PHE 81 HD2 -0.23 -0.02 -0.22 -0.04 7.28 6.77 2w9pN1 PHE 81 HE2 0.17 -0.02 -0.09 -0.04 7.38 7.41 2w9pN1 PHE 81 HZ 0.26 -0.00 -0.07 -0.04 7.32 7.47 2w9pN1 LYS 82 H -0.42 0.32 0.23 -0.55 8.42 7.98 2w9pN1 LYS 82 HA 0.03 0.24 0.91 -0.75 4.32 4.74 2w9pN1 LYS 82 HB2 -0.78 0.02 0.12 -0.04 1.87 1.19 2w9pN1 LYS 82 HB3 -0.09 -0.04 -0.06 -0.04 1.79 1.55 2w9pN1 LYS 82 HG2 -0.08 -0.05 -0.11 -0.04 1.46 1.18 2w9pN1 LYS 82 HG3 -0.18 0.01 -0.44 -0.04 1.46 0.81 2w9pN1 LYS 82 HD2 -0.62 -0.01 -0.03 -0.04 1.69 0.99 2w9pN1 LYS 82 HD3 -0.22 -0.03 -0.07 -0.04 1.68 1.33 2w9pN1 LYS 82 HE2 -0.37 -0.02 -0.01 -0.04 2.99 2.54 2w9pN1 LYS 82 HE3 -0.27 0.07 -0.03 -0.04 2.99 2.72 2w9pN1 LYS 83 H 0.25 0.43 0.17 -0.55 8.42 8.72 2w9pN1 LYS 83 HA 0.12 0.19 0.89 -0.75 4.32 4.77 2w9pN1 LYS 83 HB2 -0.26 0.03 -0.13 -0.04 1.87 1.47 2w9pN1 LYS 83 HB3 0.51 -0.09 0.10 -0.04 1.79 2.28 2w9pN1 LYS 83 HG2 0.16 0.10 -0.31 -0.04 1.46 1.37 2w9pN1 LYS 83 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 2w9pN1 LYS 83 HD2 0.48 -0.00 -0.05 -0.04 1.69 2.08 2w9pN1 LYS 83 HD3 0.41 -0.08 -0.08 -0.04 1.68 1.89 2w9pN1 LYS 83 HE2 0.15 -0.03 -0.04 -0.04 2.99 3.04 2w9pN1 LYS 83 HE3 0.12 0.08 -0.06 -0.04 2.99 3.08 2w9pN1 VAL 84 H 0.11 0.21 0.10 -0.55 8.24 8.11 2w9pN1 VAL 84 HA 0.13 0.10 0.76 -0.75 4.13 4.36 2w9pN1 VAL 84 HB -0.08 0.04 0.11 -0.04 2.12 2.16 2w9pN1 VAL 84 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.87 2w9pN1 VAL 84 HG23 -0.41 0.01 -0.00 -0.04 0.95 0.51 2w9pN1 VAL 85 H 0.13 0.60 0.46 -0.55 8.24 8.88 2w9pN1 VAL 85 HA 0.07 0.14 0.73 -0.75 4.13 4.31 2w9pN1 VAL 85 HB 0.09 0.00 0.09 -0.04 2.12 2.27 2w9pN1 VAL 85 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2w9pN1 VAL 85 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2w9pN1 GLU 86 H 0.11 0.23 0.24 -0.55 8.60 8.63 2w9pN1 GLU 86 HA 0.10 0.12 0.50 -0.75 4.29 4.26 2w9pN1 GLU 86 HB2 0.06 0.12 -0.24 -0.04 2.09 1.98 2w9pN1 GLU 86 HB3 0.08 -0.08 0.01 -0.04 1.99 1.96 2w9pN1 GLU 86 HG2 0.06 -0.04 -0.13 -0.04 2.34 2.19 2w9pN1 GLU 86 HG3 0.06 0.07 0.05 -0.04 2.34 2.47 2w9pN1 PHE 87 H 0.17 0.24 0.03 -0.55 8.34 8.23 2w9pN1 PHE 87 HA -0.04 0.23 0.91 -0.75 4.62 4.97 2w9pN1 PHE 87 HB2 -0.08 -0.05 -0.10 -0.04 3.15 2.88 2w9pN1 PHE 87 HB3 -0.09 0.02 0.16 -0.04 3.06 3.11 2w9pN1 PHE 87 HD2 -0.67 -0.03 -0.08 -0.04 7.28 6.46 2w9pN1 PHE 87 HE2 -1.13 -0.03 -0.18 -0.04 7.38 5.99 2w9pN1 PHE 87 HZ -0.70 -0.05 -0.16 -0.04 7.32 6.38 2w9pN1 LYS 88 H -0.13 0.53 0.19 -0.55 8.42 8.46 2w9pN1 LYS 88 HA 0.01 0.07 0.65 -0.75 4.32 4.30 2w9pN1 LYS 88 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 2w9pN1 LYS 88 HB3 -0.04 0.22 -0.21 -0.04 1.79 1.72 2w9pN1 LYS 88 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2w9pN1 LYS 88 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.27 2w9pN1 LYS 88 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2w9pN1 LYS 88 HD3 -0.03 0.10 -0.07 -0.04 1.68 1.64 2w9pN1 LYS 88 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.94 2w9pN1 LYS 88 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 2w9pN1 LEU 89 H 0.04 0.17 0.19 -0.55 8.37 8.21 2w9pN1 LEU 89 HA -0.26 0.10 0.63 -0.75 4.35 4.07 2w9pN1 LEU 89 HB2 0.02 0.00 0.22 -0.04 1.64 1.85 2w9pN1 LEU 89 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 2w9pN1 LEU 89 HG 0.39 0.01 0.01 -0.04 1.64 2.01 2w9pN1 LEU 89 HD13 0.21 -0.00 0.11 -0.04 0.93 1.20 2w9pN1 LEU 89 HD23 0.18 0.00 0.03 -0.04 0.89 1.05 2w9pN1 VAL 90 H -0.36 0.60 0.14 -0.55 8.24 8.07 2w9pN1 VAL 90 HA -0.17 0.00 -0.02 -0.75 4.13 3.18 2w9pN1 VAL 90 HB -0.09 0.16 -0.05 -0.04 2.12 2.09 2w9pN1 VAL 90 HG13 -0.07 -0.00 0.01 -0.04 0.97 0.87 2w9pN1 VAL 90 HG23 -0.14 -0.01 -0.00 -0.04 0.95 0.76