============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 1.071 4.262 0.064 -99.200 -91.000 PHE 25 1.000 6.232 -9.183 -1.216 -99.200 -91.000 TRP 42 1.040 -0.161 1.833 5.944 -99.200 -91.000 TRP6 42 1.020 0.728 0.005 4.740 -99.200 -91.000 PHE 45 1.000 -0.413 8.009 7.842 -99.200 -91.000 TYR 46 0.840 0.945 8.601 4.013 -99.200 -91.000 TYR 49 0.840 0.937 13.427 8.555 -99.200 -91.000 TYR 50 0.840 0.737 14.109 3.555 -99.200 -91.000 PHE 79 1.000 1.293 -2.896 -1.288 -99.200 -91.000 TYR 83 0.840 0.362 -9.289 -0.579 -99.200 -91.000 PHE 86 1.000 3.856 -13.418 -3.519 -99.200 -91.000 HIS 90 0.900 -0.798 -17.612 -2.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w09A13 LEU 3 HA -0.01 -0.08 0.22 -0.75 4.35 3.72 1w09A13 LEU 3 HB2 -0.01 -0.22 0.01 -0.04 1.64 1.38 1w09A13 LEU 3 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 1w09A13 LEU 3 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 1w09A13 LEU 3 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 1w09A13 LEU 3 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1w09A13 LEU 4 H -0.01 -0.08 0.15 -0.55 8.37 7.88 1w09A13 LEU 4 HA -0.02 0.30 0.92 -0.75 4.35 4.80 1w09A13 LEU 4 HB2 -0.02 0.05 0.02 -0.04 1.64 1.66 1w09A13 LEU 4 HB3 -0.02 0.13 -0.06 -0.04 1.64 1.65 1w09A13 LEU 4 HG -0.01 -0.19 0.18 -0.04 1.64 1.57 1w09A13 LEU 4 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1w09A13 LEU 4 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 1w09A13 LYS 5 H -0.01 0.07 0.21 -0.55 8.42 8.13 1w09A13 LYS 5 HA -0.02 0.20 0.58 -0.75 4.32 4.33 1w09A13 LYS 5 HB2 -0.01 0.05 0.12 -0.04 1.87 2.00 1w09A13 LYS 5 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 1w09A13 LYS 5 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1w09A13 LYS 5 HG3 -0.01 0.05 0.02 -0.04 1.46 1.49 1w09A13 LYS 5 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.67 1w09A13 LYS 5 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1w09A13 LYS 5 HE2 -0.01 -0.04 -0.60 -0.04 2.99 2.31 1w09A13 LYS 5 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 1w09A13 ALA 6 H -0.01 -0.00 0.03 -0.55 8.40 7.87 1w09A13 ALA 6 HA -0.01 0.14 0.40 -0.75 4.34 4.12 1w09A13 ALA 6 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1w09A13 ASN 7 H -0.03 -0.02 -0.44 -0.55 8.53 7.50 1w09A13 ASN 7 HA -0.06 0.12 0.35 -0.75 4.76 4.42 1w09A13 ASN 7 HB2 -0.04 -0.00 -0.15 -0.04 2.88 2.65 1w09A13 ASN 7 HB3 -0.05 0.09 -0.09 -0.04 2.79 2.70 1w09A13 ASN 7 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.93 1w09A13 ASN 7 HD22 -0.06 0.03 -0.02 -0.04 7.74 7.65 1w09A13 LYS 8 H -0.04 0.34 -0.27 -0.55 8.42 7.89 1w09A13 LYS 8 HA -0.07 0.03 0.39 -0.75 4.32 3.92 1w09A13 LYS 8 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.87 1w09A13 LYS 8 HB3 -0.04 0.12 0.17 -0.04 1.79 2.01 1w09A13 LYS 8 HG2 -0.02 -0.07 0.18 -0.04 1.46 1.51 1w09A13 LYS 8 HG3 -0.02 0.20 0.01 -0.04 1.46 1.61 1w09A13 LYS 8 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1w09A13 LYS 8 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1w09A13 LYS 8 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 1w09A13 LYS 8 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 1w09A13 ASP 9 H -0.03 0.35 -0.47 -0.55 8.40 7.70 1w09A13 ASP 9 HA -0.02 0.06 0.54 -0.75 4.63 4.46 1w09A13 ASP 9 HB2 0.00 -0.04 0.06 -0.04 2.71 2.70 1w09A13 ASP 9 HB3 -0.01 0.12 0.12 -0.04 2.70 2.89 1w09A13 LEU 10 H -0.03 0.54 0.01 -0.55 8.37 8.34 1w09A13 LEU 10 HA 0.06 0.03 0.41 -0.75 4.35 4.11 1w09A13 LEU 10 HB2 -0.04 0.13 0.22 -0.04 1.64 1.91 1w09A13 LEU 10 HB3 -0.10 -0.00 -0.01 -0.04 1.64 1.49 1w09A13 LEU 10 HG 0.04 0.02 0.07 -0.04 1.64 1.72 1w09A13 LEU 10 HD13 0.08 0.09 0.02 -0.04 0.93 1.08 1w09A13 LEU 10 HD23 0.12 -0.03 0.05 -0.04 0.89 1.00 1w09A13 ILE 11 H -0.15 0.58 -0.10 -0.55 8.25 8.03 1w09A13 ILE 11 HA -0.40 0.03 0.39 -0.75 4.18 3.44 1w09A13 ILE 11 HB -0.21 0.11 0.10 -0.04 1.89 1.85 1w09A13 ILE 11 HG12 -0.15 -0.01 -0.08 -0.04 1.49 1.22 1w09A13 ILE 11 HG13 -0.30 -0.04 0.04 -0.04 1.21 0.87 1w09A13 ILE 11 HG23 -0.10 0.04 -0.01 -0.04 0.93 0.83 1w09A13 ILE 11 HD13 -0.18 0.01 -0.07 -0.04 0.88 0.60 1w09A13 SER 12 H -0.07 0.50 -0.23 -0.55 8.46 8.12 1w09A13 SER 12 HA -0.04 -0.04 0.38 -0.75 4.49 4.04 1w09A13 SER 12 HB2 -0.02 0.18 0.26 -0.04 3.95 4.32 1w09A13 SER 12 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1w09A13 ALA 13 H 0.01 0.46 -0.52 -0.55 8.40 7.80 1w09A13 ALA 13 HA 0.04 0.01 0.53 -0.75 4.34 4.17 1w09A13 ALA 13 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 1w09A13 GLY 14 H 0.07 0.60 0.09 -0.55 8.43 8.64 1w09A13 GLY 14 HA2 -0.13 0.05 0.35 -0.51 4.01 3.76 1w09A13 GLY 14 HA3 0.01 0.03 0.45 -0.51 4.01 3.99 1w09A13 LEU 15 H -0.06 0.57 -0.36 -0.55 8.37 7.98 1w09A13 LEU 15 HA -0.02 0.04 0.48 -0.75 4.35 4.09 1w09A13 LEU 15 HB2 -0.05 0.11 0.14 -0.04 1.64 1.79 1w09A13 LEU 15 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.56 1w09A13 LEU 15 HG -0.05 -0.03 -0.06 -0.04 1.64 1.46 1w09A13 LEU 15 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1w09A13 LEU 15 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 1w09A13 LYS 16 H -0.00 0.82 0.11 -0.55 8.42 8.79 1w09A13 LYS 16 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 1w09A13 LYS 16 HB2 0.00 -0.01 0.17 -0.04 1.87 1.98 1w09A13 LYS 16 HB3 0.02 0.11 0.21 -0.04 1.79 2.08 1w09A13 LYS 16 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 1w09A13 LYS 16 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 1w09A13 LYS 16 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1w09A13 LYS 16 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1w09A13 LYS 16 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1w09A13 LYS 16 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1w09A13 GLU 17 H 0.04 0.54 -0.36 -0.55 8.60 8.27 1w09A13 GLU 17 HA 0.03 0.01 0.41 -0.75 4.29 3.99 1w09A13 GLU 17 HB2 0.14 0.10 0.20 -0.04 2.09 2.48 1w09A13 GLU 17 HB3 0.18 -0.05 -0.04 -0.04 1.99 2.05 1w09A13 GLU 17 HG2 0.07 -0.06 0.03 -0.04 2.34 2.33 1w09A13 GLU 17 HG3 0.09 0.11 0.08 -0.04 2.34 2.58 1w09A13 PHE 18 H 0.12 0.53 -0.18 -0.55 8.34 8.25 1w09A13 PHE 18 HA -0.13 0.00 0.46 -0.75 4.62 4.20 1w09A13 PHE 18 HB2 -0.14 0.33 0.25 -0.04 3.15 3.54 1w09A13 PHE 18 HB3 -0.07 0.00 0.07 -0.04 3.06 3.02 1w09A13 PHE 18 HD2 -0.06 0.00 -0.00 -0.04 7.28 7.18 1w09A13 PHE 18 HE2 0.25 0.00 -0.01 -0.04 7.38 7.57 1w09A13 PHE 18 HZ 0.41 -0.01 -0.02 -0.04 7.32 7.66 1w09A13 SER 19 H 0.04 0.79 -0.06 -0.55 8.46 8.69 1w09A13 SER 19 HA -0.10 0.01 0.38 -0.75 4.49 4.02 1w09A13 SER 19 HB2 -0.01 0.11 0.16 -0.04 3.95 4.17 1w09A13 SER 19 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.79 1w09A13 VAL 20 H -0.04 0.56 -0.19 -0.55 8.24 8.02 1w09A13 VAL 20 HA -0.07 0.01 0.40 -0.75 4.13 3.72 1w09A13 VAL 20 HB -0.05 0.10 0.09 -0.04 2.12 2.22 1w09A13 VAL 20 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 1w09A13 VAL 20 HG23 -0.02 -0.04 0.07 -0.04 0.95 0.91 1w09A13 LEU 21 H -0.13 0.48 -0.23 -0.55 8.37 7.94 1w09A13 LEU 21 HA -0.21 0.07 0.33 -0.75 4.35 3.79 1w09A13 LEU 21 HB2 -0.28 0.04 0.10 -0.04 1.64 1.46 1w09A13 LEU 21 HB3 -0.30 0.05 0.20 -0.04 1.64 1.55 1w09A13 LEU 21 HG -0.55 -0.02 -0.22 -0.04 1.64 0.81 1w09A13 LEU 21 HD13 -0.54 -0.01 -0.01 -0.04 0.93 0.33 1w09A13 LEU 21 HD23 -1.73 -0.02 -0.06 -0.04 0.89 -0.95 1w09A13 LEU 22 H -0.41 0.73 -0.06 -0.55 8.37 8.08 1w09A13 LEU 22 HA -1.12 0.01 0.45 -0.75 4.35 2.94 1w09A13 LEU 22 HB2 -0.35 0.06 0.09 -0.04 1.64 1.40 1w09A13 LEU 22 HB3 -0.68 -0.11 0.08 -0.04 1.64 0.90 1w09A13 LEU 22 HG -0.82 0.15 0.15 -0.04 1.64 1.08 1w09A13 LEU 22 HD13 -0.50 -0.02 -0.17 -0.04 0.93 0.20 1w09A13 LEU 22 HD23 -0.82 -0.04 -0.01 -0.04 0.89 -0.03 1w09A13 ASN 23 H -0.20 0.50 -0.16 -0.55 8.53 8.12 1w09A13 ASN 23 HA -0.03 0.06 0.59 -0.75 4.76 4.63 1w09A13 ASN 23 HB2 -0.07 0.05 0.12 -0.04 2.88 2.94 1w09A13 ASN 23 HB3 -0.05 0.03 0.02 -0.04 2.79 2.75 1w09A13 ASN 23 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 1w09A13 ASN 23 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1w09A13 GLN 24 H -0.14 0.32 -0.45 -0.55 8.47 7.65 1w09A13 GLN 24 HA -0.01 0.09 0.84 -0.75 4.36 4.53 1w09A13 GLN 24 HB2 -0.05 -0.08 0.02 -0.04 2.15 2.00 1w09A13 GLN 24 HB3 -0.07 0.04 0.06 -0.04 2.02 2.00 1w09A13 GLN 24 HG2 -0.02 0.00 0.12 -0.04 2.40 2.46 1w09A13 GLN 24 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.36 1w09A13 GLN 24 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.92 1w09A13 GLN 24 HE22 -0.03 -0.06 -0.02 -0.04 7.69 7.54 1w09A13 GLN 25 H -0.17 0.15 -0.36 -0.55 8.47 7.55 1w09A13 GLN 25 HA -0.11 0.02 0.43 -0.75 4.36 3.95 1w09A13 GLN 25 HB2 -0.30 0.11 0.14 -0.04 2.15 2.06 1w09A13 GLN 25 HB3 -0.31 -0.02 0.00 -0.04 2.02 1.65 1w09A13 GLN 25 HG2 -0.18 0.15 0.04 -0.04 2.40 2.37 1w09A13 GLN 25 HG3 -0.11 -0.08 0.03 -0.04 2.39 2.19 1w09A13 GLN 25 HE21 0.46 -0.03 -0.03 -0.04 6.97 7.33 1w09A13 GLN 25 HE22 0.19 -0.06 -0.03 -0.04 7.69 7.75 1w09A13 VAL 26 H -0.32 0.05 -0.18 -0.55 8.24 7.24 1w09A13 VAL 26 HA 0.06 -0.05 0.26 -0.75 4.13 3.65 1w09A13 VAL 26 HB -0.02 0.13 0.40 -0.04 2.12 2.59 1w09A13 VAL 26 HG13 0.06 -0.05 -0.16 -0.04 0.97 0.78 1w09A13 VAL 26 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 1w09A13 PHE 27 H 0.37 0.17 0.06 -0.55 8.34 8.39 1w09A13 PHE 27 HA 0.25 0.15 0.89 -0.75 4.62 5.17 1w09A13 PHE 27 HB2 0.11 -0.00 0.19 -0.04 3.15 3.40 1w09A13 PHE 27 HB3 0.34 0.04 0.02 -0.04 3.06 3.42 1w09A13 PHE 27 HD2 0.26 -0.00 0.01 -0.04 7.28 7.51 1w09A13 PHE 27 HE2 0.19 0.05 -0.05 -0.04 7.38 7.53 1w09A13 PHE 27 HZ 0.10 0.06 -0.02 -0.04 7.32 7.42 1w09A13 ASN 28 H 0.19 0.26 0.11 -0.55 8.53 8.55 1w09A13 ASN 28 HA 0.15 0.16 0.95 -0.75 4.76 5.28 1w09A13 ASN 28 HB2 0.09 -0.00 -0.09 -0.04 2.88 2.84 1w09A13 ASN 28 HB3 0.08 0.11 -0.06 -0.04 2.79 2.88 1w09A13 ASN 28 HD21 0.06 0.10 0.05 -0.04 7.03 7.20 1w09A13 ASN 28 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 1w09A13 ASP 29 H 0.10 0.14 0.14 -0.55 8.40 8.23 1w09A13 ASP 29 HA 0.07 0.06 0.45 -0.75 4.63 4.45 1w09A13 ASP 29 HB2 0.05 -0.00 0.15 -0.04 2.71 2.87 1w09A13 ASP 29 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 1w09A13 PRO 30 HA -0.00 0.02 0.34 -0.51 4.44 4.28 1w09A13 PRO 30 HB2 -0.03 0.07 0.21 -0.04 2.28 2.49 1w09A13 PRO 30 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1w09A13 PRO 30 HG2 0.01 0.10 -0.03 -0.04 2.03 2.07 1w09A13 PRO 30 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1w09A13 PRO 30 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1w09A13 PRO 30 HD3 0.02 0.07 0.22 -0.04 3.65 3.91 1w09A13 LEU 31 H 0.08 0.26 0.22 -0.55 8.37 8.38 1w09A13 LEU 31 HA 0.18 0.05 0.44 -0.75 4.35 4.26 1w09A13 LEU 31 HB2 0.03 0.24 0.16 -0.04 1.64 2.03 1w09A13 LEU 31 HB3 0.09 0.03 0.03 -0.04 1.64 1.76 1w09A13 LEU 31 HG 0.14 -0.08 -0.37 -0.04 1.64 1.29 1w09A13 LEU 31 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.63 1w09A13 LEU 31 HD23 0.17 0.01 -0.10 -0.04 0.89 0.92 1w09A13 VAL 32 H 0.24 0.10 0.14 -0.55 8.24 8.17 1w09A13 VAL 32 HA 0.08 0.09 0.56 -0.75 4.13 4.11 1w09A13 VAL 32 HB 0.10 0.04 0.09 -0.04 2.12 2.30 1w09A13 VAL 32 HG13 0.20 0.01 -0.04 -0.04 0.97 1.09 1w09A13 VAL 32 HG23 0.04 -0.03 0.07 -0.04 0.95 0.98 1w09A13 SER 33 H 0.06 0.06 0.17 -0.55 8.46 8.21 1w09A13 SER 33 HA 0.07 0.28 0.56 -0.75 4.49 4.65 1w09A13 SER 33 HB2 0.03 0.13 0.17 -0.04 3.95 4.24 1w09A13 SER 33 HB3 0.03 -0.23 0.09 -0.04 3.93 3.78 1w09A13 GLU 34 H 0.04 0.24 0.19 -0.55 8.60 8.52 1w09A13 GLU 34 HA 0.12 0.17 0.49 -0.75 4.29 4.31 1w09A13 GLU 34 HB2 0.02 0.02 -0.01 -0.04 2.09 2.07 1w09A13 GLU 34 HB3 0.04 0.11 0.09 -0.04 1.99 2.19 1w09A13 GLU 34 HG2 0.00 0.10 0.13 -0.04 2.34 2.53 1w09A13 GLU 34 HG3 0.01 -0.14 0.16 -0.04 2.34 2.33 1w09A13 GLU 35 H 0.02 0.11 -0.07 -0.55 8.60 8.11 1w09A13 GLU 35 HA -0.01 0.13 0.42 -0.75 4.29 4.08 1w09A13 GLU 35 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 1w09A13 GLU 35 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 1w09A13 GLU 35 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1w09A13 GLU 35 HG3 -0.01 0.02 0.05 -0.04 2.34 2.37 1w09A13 ASP 36 H 0.01 0.07 -0.42 -0.55 8.40 7.51 1w09A13 ASP 36 HA -0.04 0.10 0.45 -0.75 4.63 4.38 1w09A13 ASP 36 HB2 0.00 -0.07 0.09 -0.04 2.71 2.69 1w09A13 ASP 36 HB3 0.01 0.15 0.02 -0.04 2.70 2.84 1w09A13 MET 37 H 0.00 0.33 -0.22 -0.55 8.47 8.04 1w09A13 MET 37 HA -0.15 0.07 0.40 -0.75 4.52 4.08 1w09A13 MET 37 HB2 -0.08 0.09 0.07 -0.04 2.15 2.18 1w09A13 MET 37 HB3 -0.02 0.06 0.15 -0.04 2.03 2.18 1w09A13 MET 37 HG2 -0.28 0.00 -0.08 -0.04 2.63 2.23 1w09A13 MET 37 HG3 -0.25 -0.07 -0.03 -0.04 2.56 2.16 1w09A13 MET 37 HE3 -0.28 -0.00 -0.02 -0.04 2.10 1.76 1w09A13 VAL 38 H -0.04 0.65 -0.15 -0.55 8.24 8.15 1w09A13 VAL 38 HA -0.04 0.03 0.38 -0.75 4.13 3.75 1w09A13 VAL 38 HB -0.02 0.07 0.14 -0.04 2.12 2.27 1w09A13 VAL 38 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1w09A13 VAL 38 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.89 1w09A13 THR 39 H -0.07 0.47 -0.24 -0.55 8.28 7.89 1w09A13 THR 39 HA -0.06 0.01 0.44 -0.75 4.39 4.03 1w09A13 THR 39 HB -0.06 0.17 0.19 -0.04 4.32 4.58 1w09A13 THR 39 HG23 -0.12 0.05 -0.03 -0.04 1.22 1.08 1w09A13 VAL 40 H -0.21 0.64 -0.09 -0.55 8.24 8.03 1w09A13 VAL 40 HA -0.54 -0.00 0.40 -0.75 4.13 3.23 1w09A13 VAL 40 HB -0.49 0.08 0.14 -0.04 2.12 1.81 1w09A13 VAL 40 HG13 -1.54 -0.02 -0.02 -0.04 0.97 -0.64 1w09A13 VAL 40 HG23 -0.25 -0.04 0.03 -0.04 0.95 0.65 1w09A13 VAL 41 H -0.20 0.73 -0.17 -0.55 8.24 8.06 1w09A13 VAL 41 HA 0.35 0.03 0.45 -0.75 4.13 4.20 1w09A13 VAL 41 HB 0.06 0.06 0.15 -0.04 2.12 2.35 1w09A13 VAL 41 HG13 0.35 -0.02 -0.04 -0.04 0.97 1.22 1w09A13 VAL 41 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.95 1w09A13 GLU 42 H -0.01 0.75 -0.02 -0.55 8.60 8.77 1w09A13 GLU 42 HA 0.10 -0.01 0.41 -0.75 4.29 4.02 1w09A13 GLU 42 HB2 -0.00 0.29 0.23 -0.04 2.09 2.56 1w09A13 GLU 42 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 1w09A13 GLU 42 HG2 0.05 -0.06 0.08 -0.04 2.34 2.37 1w09A13 GLU 42 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1w09A13 ASP 43 H -0.08 0.73 -0.17 -0.55 8.40 8.32 1w09A13 ASP 43 HA 0.03 -0.02 0.41 -0.75 4.63 4.30 1w09A13 ASP 43 HB2 -0.18 0.25 0.18 -0.04 2.71 2.92 1w09A13 ASP 43 HB3 -0.19 0.04 0.03 -0.04 2.70 2.54 1w09A13 TRP 44 H 0.03 0.58 -0.13 -0.55 7.97 7.90 1w09A13 TRP 44 HA 0.25 -0.00 0.42 -0.75 4.62 4.53 1w09A13 TRP 44 HB2 0.31 0.14 0.22 -0.04 3.23 3.86 1w09A13 TRP 44 HB3 0.28 -0.06 0.02 -0.04 3.23 3.43 1w09A13 TRP 44 HD1 -0.10 -0.07 -0.01 -0.04 7.22 7.00 1w09A13 TRP 44 HE1 -0.06 -0.03 -0.01 -0.04 10.20 10.07 1w09A13 TRP 44 HE3 0.48 -0.03 -0.04 -0.04 7.59 7.96 1w09A13 TRP 44 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 1w09A13 TRP 44 HZ3 0.18 -0.01 -0.09 -0.04 7.13 7.17 1w09A13 TRP 44 HH2 -0.00 0.03 -0.05 -0.04 7.19 7.13 1w09A13 MET 45 H 0.33 0.68 -0.17 -0.55 8.47 8.76 1w09A13 MET 45 HA 0.16 0.01 0.48 -0.75 4.52 4.42 1w09A13 MET 45 HB2 0.24 0.02 0.07 -0.04 2.15 2.44 1w09A13 MET 45 HB3 0.16 0.10 0.19 -0.04 2.03 2.44 1w09A13 MET 45 HG2 0.10 -0.03 -0.21 -0.04 2.63 2.45 1w09A13 MET 45 HG3 0.11 -0.05 0.04 -0.04 2.56 2.61 1w09A13 MET 45 HE3 0.17 -0.00 -0.10 -0.04 2.10 2.13 1w09A13 ASN 46 H 0.15 0.78 -0.00 -0.55 8.53 8.91 1w09A13 ASN 46 HA 0.07 0.01 0.54 -0.75 4.76 4.63 1w09A13 ASN 46 HB2 0.08 0.15 0.18 -0.04 2.88 3.26 1w09A13 ASN 46 HB3 0.07 -0.05 0.02 -0.04 2.79 2.78 1w09A13 ASN 46 HD21 0.05 0.14 -0.07 -0.04 7.03 7.12 1w09A13 ASN 46 HD22 0.04 -0.06 -0.00 -0.04 7.74 7.68 1w09A13 PHE 47 H 0.24 0.64 -0.17 -0.55 8.34 8.49 1w09A13 PHE 47 HA -0.01 -0.01 0.43 -0.75 4.62 4.28 1w09A13 PHE 47 HB2 -0.05 -0.07 0.09 -0.04 3.15 3.08 1w09A13 PHE 47 HB3 0.01 0.27 0.25 -0.04 3.06 3.54 1w09A13 PHE 47 HD2 -0.25 0.02 0.09 -0.04 7.28 7.10 1w09A13 PHE 47 HE2 -1.03 -0.01 -0.03 -0.04 7.38 6.27 1w09A13 PHE 47 HZ -0.43 -0.01 -0.05 -0.04 7.32 6.79 1w09A13 TYR 48 H -0.20 0.50 -0.25 -0.55 8.29 7.79 1w09A13 TYR 48 HA -0.87 0.02 0.49 -0.75 4.56 3.44 1w09A13 TYR 48 HB2 -0.21 0.15 0.19 -0.04 3.06 3.15 1w09A13 TYR 48 HB3 -0.04 -0.06 -0.03 -0.04 2.98 2.81 1w09A13 TYR 48 HD2 -0.50 0.01 0.01 -0.04 7.15 6.63 1w09A13 TYR 48 HE2 -0.13 -0.02 -0.01 -0.04 6.85 6.65 1w09A13 ILE 49 H 0.05 0.50 -0.14 -0.55 8.25 8.10 1w09A13 ILE 49 HA 0.07 0.01 0.40 -0.75 4.18 3.91 1w09A13 ILE 49 HB 0.05 0.08 0.27 -0.04 1.89 2.25 1w09A13 ILE 49 HG12 0.05 0.09 0.10 -0.04 1.49 1.70 1w09A13 ILE 49 HG13 0.04 -0.04 0.05 -0.04 1.21 1.23 1w09A13 ILE 49 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.80 1w09A13 ILE 49 HD13 0.02 -0.04 0.09 -0.04 0.88 0.91 1w09A13 ASN 50 H 0.03 0.64 -0.06 -0.55 8.53 8.59 1w09A13 ASN 50 HA 0.04 0.03 0.45 -0.75 4.76 4.52 1w09A13 ASN 50 HB2 0.06 0.14 0.14 -0.04 2.88 3.17 1w09A13 ASN 50 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 1w09A13 ASN 50 HD21 0.05 0.37 0.17 -0.04 7.03 7.58 1w09A13 ASN 50 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 1w09A13 TYR 51 H 0.01 0.48 -0.25 -0.55 8.29 7.98 1w09A13 TYR 51 HA -0.08 0.01 0.41 -0.75 4.56 4.14 1w09A13 TYR 51 HB2 -0.22 0.03 0.16 -0.04 3.06 2.99 1w09A13 TYR 51 HB3 -0.61 0.01 0.31 -0.04 2.98 2.66 1w09A13 TYR 51 HD2 -0.48 -0.01 0.00 -0.04 7.15 6.62 1w09A13 TYR 51 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 1w09A13 TYR 52 H -0.19 0.82 -0.03 -0.55 8.29 8.34 1w09A13 TYR 52 HA -0.36 0.02 0.42 -0.75 4.56 3.89 1w09A13 TYR 52 HB2 -0.14 0.22 0.11 -0.04 3.06 3.21 1w09A13 TYR 52 HB3 -0.16 -0.07 -0.06 -0.04 2.98 2.64 1w09A13 TYR 52 HD2 -0.24 0.03 -0.05 -0.04 7.15 6.84 1w09A13 TYR 52 HE2 -0.33 -0.03 -0.02 -0.04 6.85 6.43 1w09A13 ARG 53 H 0.04 0.39 -0.44 -0.55 8.46 7.90 1w09A13 ARG 53 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 1w09A13 ARG 53 HB2 0.03 0.10 0.16 -0.04 1.90 2.15 1w09A13 ARG 53 HB3 0.04 0.16 0.17 -0.04 1.80 2.13 1w09A13 ARG 53 HG2 0.02 0.00 -0.13 -0.04 1.67 1.53 1w09A13 ARG 53 HG3 0.02 -0.07 0.07 -0.04 1.67 1.65 1w09A13 ARG 53 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1w09A13 ARG 53 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1w09A13 GLN 54 H 0.04 0.37 -0.50 -0.55 8.47 7.83 1w09A13 GLN 54 HA 0.03 0.12 0.81 -0.75 4.36 4.56 1w09A13 GLN 54 HB2 0.08 0.16 0.11 -0.04 2.15 2.46 1w09A13 GLN 54 HB3 0.06 -0.06 0.09 -0.04 2.02 2.07 1w09A13 GLN 54 HG2 0.04 -0.06 0.03 -0.04 2.40 2.36 1w09A13 GLN 54 HG3 0.03 0.00 -0.07 -0.04 2.39 2.31 1w09A13 GLN 54 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.95 1w09A13 GLN 54 HE22 0.05 -0.08 -0.07 -0.04 7.69 7.55 1w09A13 GLN 55 H 0.01 0.14 -0.28 -0.55 8.47 7.79 1w09A13 GLN 55 HA 0.03 0.11 0.71 -0.75 4.36 4.46 1w09A13 GLN 55 HB2 -0.25 0.26 0.09 -0.04 2.15 2.20 1w09A13 GLN 55 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.95 1w09A13 GLN 55 HG2 -0.26 -0.06 0.00 -0.04 2.40 2.05 1w09A13 GLN 55 HG3 0.00 -0.06 0.13 -0.04 2.39 2.42 1w09A13 GLN 55 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 1w09A13 GLN 55 HE22 0.08 -0.06 0.03 -0.04 7.69 7.70 1w09A13 VAL 56 H 0.02 0.12 -0.49 -0.55 8.24 7.34 1w09A13 VAL 56 HA -0.00 0.08 0.72 -0.75 4.13 4.17 1w09A13 VAL 56 HB -0.00 0.02 -0.05 -0.04 2.12 2.05 1w09A13 VAL 56 HG13 -0.03 0.01 0.07 -0.04 0.97 0.98 1w09A13 VAL 56 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 1w09A13 THR 57 H -0.01 0.20 0.16 -0.55 8.28 8.08 1w09A13 THR 57 HA 0.00 0.19 0.63 -0.75 4.39 4.45 1w09A13 THR 57 HB 0.00 -0.10 0.10 -0.04 4.32 4.28 1w09A13 THR 57 HG23 0.01 0.04 -0.27 -0.04 1.22 0.96 1w09A13 GLY 58 H -0.00 0.09 0.13 -0.55 8.43 8.10 1w09A13 GLY 58 HA2 -0.01 0.16 0.61 -0.51 4.01 4.26 1w09A13 GLY 58 HA3 -0.00 -0.00 0.37 -0.51 4.01 3.86 1w09A13 GLU 59 H -0.00 0.09 0.19 -0.55 8.60 8.33 1w09A13 GLU 59 HA -0.00 0.14 0.41 -0.75 4.29 4.08 1w09A13 GLU 59 HB2 -0.01 0.02 0.21 -0.04 2.09 2.27 1w09A13 GLU 59 HB3 -0.00 -0.16 0.08 -0.04 1.99 1.87 1w09A13 GLU 59 HG2 -0.00 0.02 0.10 -0.04 2.34 2.42 1w09A13 GLU 59 HG3 -0.00 0.04 0.11 -0.04 2.34 2.45 1w09A13 PRO 60 HA -0.00 0.16 0.40 -0.51 4.44 4.48 1w09A13 PRO 60 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1w09A13 PRO 60 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1w09A13 PRO 60 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 1w09A13 PRO 60 HG3 -0.00 0.10 0.11 -0.04 2.03 2.19 1w09A13 PRO 60 HD2 -0.00 0.05 0.27 -0.04 3.68 3.96 1w09A13 PRO 60 HD3 -0.00 0.22 0.21 -0.04 3.65 4.03 1w09A13 GLN 61 H -0.00 0.11 -0.22 -0.55 8.47 7.80 1w09A13 GLN 61 HA -0.01 0.10 0.41 -0.75 4.36 4.12 1w09A13 GLN 61 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.18 1w09A13 GLN 61 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 1w09A13 GLN 61 HG2 -0.01 0.01 0.05 -0.04 2.40 2.42 1w09A13 GLN 61 HG3 -0.00 0.01 0.03 -0.04 2.39 2.38 1w09A13 GLN 61 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1w09A13 GLN 61 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1w09A13 GLU 62 H -0.01 0.12 -0.26 -0.55 8.60 7.90 1w09A13 GLU 62 HA -0.02 0.04 0.41 -0.75 4.29 3.97 1w09A13 GLU 62 HB2 -0.01 0.21 0.11 -0.04 2.09 2.36 1w09A13 GLU 62 HB3 -0.02 0.06 0.06 -0.04 1.99 2.04 1w09A13 GLU 62 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.32 1w09A13 GLU 62 HG3 -0.01 -0.14 0.09 -0.04 2.34 2.24 1w09A13 ARG 63 H -0.01 0.40 -0.20 -0.55 8.46 8.10 1w09A13 ARG 63 HA -0.02 0.02 0.38 -0.75 4.34 3.96 1w09A13 ARG 63 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 1w09A13 ARG 63 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.77 1w09A13 ARG 63 HG2 0.00 0.06 -0.10 -0.04 1.67 1.59 1w09A13 ARG 63 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1w09A13 ARG 63 HD2 -0.01 0.22 -0.44 -0.04 3.22 2.96 1w09A13 ARG 63 HD3 -0.00 -0.18 -0.17 -0.04 3.22 2.82 1w09A13 ASP 64 H -0.01 0.53 -0.14 -0.55 8.40 8.23 1w09A13 ASP 64 HA -0.01 0.02 0.40 -0.75 4.63 4.29 1w09A13 ASP 64 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 1w09A13 ASP 64 HB3 -0.01 0.12 0.16 -0.04 2.70 2.93 1w09A13 LYS 65 H -0.02 0.52 -0.20 -0.55 8.42 8.17 1w09A13 LYS 65 HA -0.02 -0.02 0.44 -0.75 4.32 3.96 1w09A13 LYS 65 HB2 -0.02 0.04 0.15 -0.04 1.87 1.99 1w09A13 LYS 65 HB3 -0.03 0.15 0.15 -0.04 1.79 2.03 1w09A13 LYS 65 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1w09A13 LYS 65 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.44 1w09A13 LYS 65 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1w09A13 LYS 65 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1w09A13 LYS 65 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.90 1w09A13 LYS 65 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1w09A13 ALA 66 H -0.04 0.55 -0.23 -0.55 8.40 8.14 1w09A13 ALA 66 HA -0.09 0.00 0.50 -0.75 4.34 3.99 1w09A13 ALA 66 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 1w09A13 LEU 67 H -0.04 0.60 -0.05 -0.55 8.37 8.33 1w09A13 LEU 67 HA -0.04 0.04 0.44 -0.75 4.35 4.03 1w09A13 LEU 67 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 1w09A13 LEU 67 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1w09A13 LEU 67 HG 0.02 0.05 -0.00 -0.04 1.64 1.67 1w09A13 LEU 67 HD13 -0.01 0.09 -0.13 -0.04 0.93 0.84 1w09A13 LEU 67 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1w09A13 GLN 68 H -0.03 0.56 -0.18 -0.55 8.47 8.27 1w09A13 GLN 68 HA -0.01 0.06 0.55 -0.75 4.36 4.20 1w09A13 GLN 68 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1w09A13 GLN 68 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 1w09A13 GLN 68 HG2 -0.03 0.14 0.30 -0.04 2.40 2.77 1w09A13 GLN 68 HG3 -0.02 0.00 -0.04 -0.04 2.39 2.29 1w09A13 GLN 68 HE21 -0.02 0.02 0.03 -0.04 6.97 6.95 1w09A13 GLN 68 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1w09A13 GLU 69 H -0.05 0.59 -0.03 -0.55 8.60 8.57 1w09A13 GLU 69 HA -0.04 0.02 0.41 -0.75 4.29 3.93 1w09A13 GLU 69 HB2 -0.07 0.18 0.22 -0.04 2.09 2.37 1w09A13 GLU 69 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 1w09A13 GLU 69 HG2 -0.03 -0.06 0.08 -0.04 2.34 2.29 1w09A13 GLU 69 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 1w09A13 LEU 70 H -0.09 0.42 -0.43 -0.55 8.37 7.73 1w09A13 LEU 70 HA -0.14 0.03 0.48 -0.75 4.35 3.96 1w09A13 LEU 70 HB2 -0.20 0.41 0.19 -0.04 1.64 2.00 1w09A13 LEU 70 HB3 -0.10 0.03 0.01 -0.04 1.64 1.55 1w09A13 LEU 70 HG -0.24 -0.02 -0.07 -0.04 1.64 1.27 1w09A13 LEU 70 HD13 -0.31 -0.03 0.03 -0.04 0.93 0.57 1w09A13 LEU 70 HD23 -1.10 0.00 -0.05 -0.04 0.89 -0.30 1w09A13 ARG 71 H -0.04 0.54 -0.13 -0.55 8.46 8.28 1w09A13 ARG 71 HA 0.01 0.01 0.41 -0.75 4.34 4.01 1w09A13 ARG 71 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 1w09A13 ARG 71 HB3 0.01 0.14 0.22 -0.04 1.80 2.13 1w09A13 ARG 71 HG2 -0.01 0.02 0.32 -0.04 1.67 1.96 1w09A13 ARG 71 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1w09A13 ARG 71 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1w09A13 ARG 71 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1w09A13 GLN 72 H -0.01 0.49 -0.37 -0.55 8.47 8.03 1w09A13 GLN 72 HA 0.02 0.02 0.48 -0.75 4.36 4.13 1w09A13 GLN 72 HB2 -0.01 0.13 0.13 -0.04 2.15 2.35 1w09A13 GLN 72 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 1w09A13 GLN 72 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 1w09A13 GLN 72 HG3 0.00 0.07 0.03 -0.04 2.39 2.45 1w09A13 GLN 72 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 1w09A13 GLN 72 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1w09A13 GLU 73 H -0.02 0.39 -0.29 -0.55 8.60 8.13 1w09A13 GLU 73 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 1w09A13 GLU 73 HB2 -0.07 0.17 0.33 -0.04 2.09 2.48 1w09A13 GLU 73 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 1w09A13 GLU 73 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.23 1w09A13 GLU 73 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.31 1w09A13 LEU 74 H 0.01 0.56 -0.17 -0.55 8.37 8.23 1w09A13 LEU 74 HA 0.25 0.03 0.45 -0.75 4.35 4.32 1w09A13 LEU 74 HB2 0.08 0.10 0.11 -0.04 1.64 1.89 1w09A13 LEU 74 HB3 0.14 -0.04 0.04 -0.04 1.64 1.73 1w09A13 LEU 74 HG -0.07 0.23 0.06 -0.04 1.64 1.83 1w09A13 LEU 74 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1w09A13 LEU 74 HD23 -0.41 -0.02 -0.03 -0.04 0.89 0.39 1w09A13 ASN 75 H 0.07 0.50 -0.14 -0.55 8.53 8.42 1w09A13 ASN 75 HA 0.11 -0.01 0.36 -0.75 4.76 4.46 1w09A13 ASN 75 HB2 0.05 0.13 0.17 -0.04 2.88 3.19 1w09A13 ASN 75 HB3 0.05 -0.06 0.06 -0.04 2.79 2.80 1w09A13 ASN 75 HD21 0.08 -0.07 0.03 -0.04 7.03 7.03 1w09A13 ASN 75 HD22 0.06 -0.04 0.02 -0.04 7.74 7.74 1w09A13 THR 76 H 0.07 0.48 -0.33 -0.55 8.28 7.95 1w09A13 THR 76 HA 0.05 0.05 0.57 -0.75 4.39 4.31 1w09A13 THR 76 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 1w09A13 THR 76 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1w09A13 LEU 77 H 0.11 0.65 0.07 -0.55 8.37 8.64 1w09A13 LEU 77 HA 0.06 -0.01 0.41 -0.75 4.35 4.05 1w09A13 LEU 77 HB2 0.24 0.23 0.26 -0.04 1.64 2.33 1w09A13 LEU 77 HB3 0.18 -0.04 -0.04 -0.04 1.64 1.70 1w09A13 LEU 77 HG 0.07 -0.01 0.08 -0.04 1.64 1.73 1w09A13 LEU 77 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.04 1w09A13 LEU 77 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1w09A13 ALA 78 H 0.20 0.77 -0.25 -0.55 8.40 8.57 1w09A13 ALA 78 HA 0.18 -0.01 0.52 -0.75 4.34 4.28 1w09A13 ALA 78 HB3 0.26 0.05 0.03 -0.04 1.41 1.70 1w09A13 ASN 79 H 0.10 0.36 -0.33 -0.55 8.53 8.10 1w09A13 ASN 79 HA 0.06 -0.05 0.39 -0.75 4.76 4.41 1w09A13 ASN 79 HB2 0.06 0.18 0.31 -0.04 2.88 3.39 1w09A13 ASN 79 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1w09A13 ASN 79 HD21 0.05 0.17 0.09 -0.04 7.03 7.30 1w09A13 ASN 79 HD22 0.03 -0.07 0.03 -0.04 7.74 7.69 1w09A13 PRO 80 HA 0.06 0.03 0.43 -0.51 4.44 4.46 1w09A13 PRO 80 HB2 0.06 0.02 -0.03 -0.04 2.28 2.30 1w09A13 PRO 80 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1w09A13 PRO 80 HG2 0.06 0.19 0.13 -0.04 2.03 2.37 1w09A13 PRO 80 HG3 0.04 -0.02 0.08 -0.04 2.03 2.08 1w09A13 PRO 80 HD2 0.08 0.01 -0.59 -0.04 3.68 3.15 1w09A13 PRO 80 HD3 0.06 0.16 0.16 -0.04 3.65 3.98 1w09A13 PHE 81 H 0.19 0.35 -0.22 -0.55 8.34 8.10 1w09A13 PHE 81 HA 0.04 0.09 0.47 -0.75 4.62 4.46 1w09A13 PHE 81 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 1w09A13 PHE 81 HB3 -0.04 0.05 0.24 -0.04 3.06 3.26 1w09A13 PHE 81 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 1w09A13 PHE 81 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.36 1w09A13 PHE 81 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.14 1w09A13 LEU 82 H 0.00 0.82 0.08 -0.55 8.37 8.73 1w09A13 LEU 82 HA -0.35 -0.01 0.39 -0.75 4.35 3.62 1w09A13 LEU 82 HB2 -0.02 0.20 0.13 -0.04 1.64 1.91 1w09A13 LEU 82 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 1w09A13 LEU 82 HG -0.17 0.00 0.06 -0.04 1.64 1.49 1w09A13 LEU 82 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 1w09A13 LEU 82 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.67 1w09A13 ALA 83 H 0.04 0.48 -0.37 -0.55 8.40 8.00 1w09A13 ALA 83 HA 0.03 -0.01 0.48 -0.75 4.34 4.09 1w09A13 ALA 83 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1w09A13 LYS 84 H 0.12 0.51 -0.18 -0.55 8.42 8.31 1w09A13 LYS 84 HA 0.09 0.00 0.44 -0.75 4.32 4.10 1w09A13 LYS 84 HB2 0.26 0.19 0.29 -0.04 1.87 2.56 1w09A13 LYS 84 HB3 0.22 -0.04 0.03 -0.04 1.79 1.95 1w09A13 LYS 84 HG2 0.08 -0.05 0.09 -0.04 1.46 1.55 1w09A13 LYS 84 HG3 0.12 0.01 0.05 -0.04 1.46 1.60 1w09A13 LYS 84 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1w09A13 LYS 84 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1w09A13 LYS 84 HE2 -0.01 -0.02 0.09 -0.04 2.99 3.01 1w09A13 LYS 84 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 1w09A13 TYR 85 H 0.21 0.50 -0.22 -0.55 8.29 8.23 1w09A13 TYR 85 HA 0.32 0.09 0.53 -0.75 4.56 4.74 1w09A13 TYR 85 HB2 -0.08 0.12 0.09 -0.04 3.06 3.15 1w09A13 TYR 85 HB3 -0.07 -0.00 0.01 -0.04 2.98 2.87 1w09A13 TYR 85 HD2 0.26 -0.02 -0.07 -0.04 7.15 7.27 1w09A13 TYR 85 HE2 0.18 0.03 -0.10 -0.04 6.85 6.92 1w09A13 ARG 86 H 0.09 0.64 -0.06 -0.55 8.46 8.59 1w09A13 ARG 86 HA -0.01 -0.01 0.47 -0.75 4.34 4.03 1w09A13 ARG 86 HB2 0.00 -0.08 0.10 -0.04 1.90 1.88 1w09A13 ARG 86 HB3 0.02 0.26 0.20 -0.04 1.80 2.23 1w09A13 ARG 86 HG2 0.03 0.20 0.30 -0.04 1.67 2.16 1w09A13 ARG 86 HG3 0.01 -0.02 -0.20 -0.04 1.67 1.41 1w09A13 ARG 86 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1w09A13 ARG 86 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1w09A13 ASP 87 H 0.05 0.78 -0.05 -0.55 8.40 8.63 1w09A13 ASP 87 HA -0.00 0.00 0.44 -0.75 4.63 4.32 1w09A13 ASP 87 HB2 0.05 0.23 0.19 -0.04 2.71 3.14 1w09A13 ASP 87 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 1w09A13 PHE 88 H 0.13 0.35 -0.41 -0.55 8.34 7.86 1w09A13 PHE 88 HA -0.12 0.01 0.40 -0.75 4.62 4.15 1w09A13 PHE 88 HB2 -0.02 0.24 0.22 -0.04 3.15 3.55 1w09A13 PHE 88 HB3 -0.23 0.06 0.15 -0.04 3.06 3.00 1w09A13 PHE 88 HD2 -0.04 -0.01 0.02 -0.04 7.28 7.22 1w09A13 PHE 88 HE2 0.20 -0.04 -0.03 -0.04 7.38 7.46 1w09A13 PHE 88 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.26 1w09A13 LEU 89 H -0.17 0.32 -0.51 -0.55 8.37 7.46 1w09A13 LEU 89 HA -0.90 0.05 0.52 -0.75 4.35 3.26 1w09A13 LEU 89 HB2 -0.17 0.15 0.29 -0.04 1.64 1.86 1w09A13 LEU 89 HB3 -0.19 -0.08 0.01 -0.04 1.64 1.34 1w09A13 LEU 89 HG -0.20 -0.04 0.05 -0.04 1.64 1.41 1w09A13 LEU 89 HD13 -0.57 -0.02 -0.08 -0.04 0.93 0.22 1w09A13 LEU 89 HD23 -0.03 -0.07 -0.01 -0.04 0.89 0.74 1w09A13 LYS 90 H -0.16 0.51 0.00 -0.55 8.42 8.22 1w09A13 LYS 90 HA -0.10 0.02 0.47 -0.75 4.32 3.96 1w09A13 LYS 90 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.80 1w09A13 LYS 90 HB3 -0.05 -0.06 0.12 -0.04 1.79 1.75 1w09A13 LYS 90 HG2 -0.05 0.10 0.36 -0.04 1.46 1.83 1w09A13 LYS 90 HG3 -0.03 0.09 0.08 -0.04 1.46 1.55 1w09A13 LYS 90 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1w09A13 LYS 90 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1w09A13 LYS 90 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1w09A13 LYS 90 HE3 -0.03 0.10 -0.05 -0.04 2.99 2.97 1w09A13 SER 91 H -0.13 0.49 -0.24 -0.55 8.46 8.03 1w09A13 SER 91 HA -0.02 -0.02 0.36 -0.75 4.49 4.05 1w09A13 SER 91 HB2 -0.00 0.09 0.13 -0.04 3.95 4.13 1w09A13 SER 91 HB3 0.03 -0.07 0.06 -0.04 3.93 3.91 1w09A13 HIS 92 H -0.18 0.14 -1.16 -0.55 8.41 6.66 1w09A13 HIS 92 HA -0.11 -0.03 0.35 -0.75 4.63 4.08 1w09A13 HIS 92 HB2 -0.09 0.13 0.08 -0.04 3.26 3.34 1w09A13 HIS 92 HB3 -0.08 -0.10 0.15 -0.04 3.20 3.12 1w09A13 HIS 92 HD2 -0.12 -0.10 0.09 -0.04 6.97 6.79 1w09A13 HIS 92 HE1 -0.53 -0.08 -0.03 -0.04 7.75 7.07 1w09A13 GLU 93 H 0.00 0.09 0.19 -0.55 8.60 8.34 1w09A13 GLU 93 HA 0.01 0.27 0.93 -0.75 4.29 4.74 1w09A13 GLU 93 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 1w09A13 GLU 93 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 1w09A13 GLU 93 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1w09A13 GLU 93 HG3 -0.00 -0.11 0.08 -0.04 2.34 2.26 1w09A13 LEU 94 H -0.00 0.14 0.06 -0.55 8.37 8.02 1w09A13 LEU 94 HA -0.00 0.03 0.20 -0.75 4.35 3.83 1w09A13 LEU 94 HB2 -0.02 0.15 -0.14 -0.04 1.64 1.59 1w09A13 LEU 94 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.65 1w09A13 LEU 94 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 1w09A13 LEU 94 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1w09A13 LEU 94 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84