============================================================================= 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 0.722 4.456 -0.244 -99.200 -91.000 PHE 25 1.000 7.050 -7.997 -0.111 -99.200 -91.000 TRP 42 1.040 -0.656 1.895 5.817 -99.200 -91.000 TRP6 42 1.020 0.357 0.042 4.761 -99.200 -91.000 PHE 45 1.000 -1.183 7.739 7.784 -99.200 -91.000 TYR 46 0.840 0.484 8.127 3.849 -99.200 -91.000 TYR 49 0.840 0.371 12.659 8.753 -99.200 -91.000 TYR 50 0.840 0.391 14.077 2.970 -99.200 -91.000 PHE 79 1.000 0.857 -2.715 -1.362 -99.200 -91.000 TYR 83 0.840 0.830 -8.700 -0.133 -99.200 -91.000 PHE 86 1.000 5.099 -12.247 -1.662 -99.200 -91.000 HIS 90 0.900 0.441 -17.475 -1.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w09A12 LEU 3 HA -0.00 -0.10 0.24 -0.75 4.35 3.73 1w09A12 LEU 3 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 1w09A12 LEU 3 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.68 1w09A12 LEU 3 HG -0.00 -0.07 0.02 -0.04 1.64 1.55 1w09A12 LEU 3 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1w09A12 LEU 3 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1w09A12 LEU 4 H -0.00 0.10 0.17 -0.55 8.37 8.09 1w09A12 LEU 4 HA -0.00 0.25 0.96 -0.75 4.35 4.80 1w09A12 LEU 4 HB2 -0.00 0.02 0.12 -0.04 1.64 1.73 1w09A12 LEU 4 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.64 1w09A12 LEU 4 HG -0.00 0.07 -0.11 -0.04 1.64 1.55 1w09A12 LEU 4 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1w09A12 LEU 4 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1w09A12 LYS 5 H -0.00 0.09 0.14 -0.55 8.42 8.09 1w09A12 LYS 5 HA -0.00 0.08 0.38 -0.75 4.32 4.03 1w09A12 LYS 5 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.87 1w09A12 LYS 5 HB3 -0.00 0.07 0.08 -0.04 1.79 1.89 1w09A12 LYS 5 HG2 -0.00 0.09 0.05 -0.04 1.46 1.56 1w09A12 LYS 5 HG3 -0.00 -0.06 0.12 -0.04 1.46 1.47 1w09A12 LYS 5 HD2 -0.00 0.07 0.07 -0.04 1.69 1.78 1w09A12 LYS 5 HD3 -0.00 -0.15 0.11 -0.04 1.68 1.60 1w09A12 LYS 5 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1w09A12 LYS 5 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1w09A12 ALA 6 H -0.00 0.05 -0.70 -0.55 8.40 7.20 1w09A12 ALA 6 HA -0.00 0.09 0.31 -0.75 4.34 3.98 1w09A12 ALA 6 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 1w09A12 ASN 7 H -0.00 0.36 -0.20 -0.55 8.53 8.14 1w09A12 ASN 7 HA 0.01 0.11 0.49 -0.75 4.76 4.61 1w09A12 ASN 7 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 1w09A12 ASN 7 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1w09A12 ASN 7 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 1w09A12 ASN 7 HD22 -0.00 0.09 0.01 -0.04 7.74 7.80 1w09A12 LYS 8 H -0.00 0.24 -0.10 -0.55 8.42 8.01 1w09A12 LYS 8 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1w09A12 LYS 8 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 1w09A12 LYS 8 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 1w09A12 LYS 8 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.50 1w09A12 LYS 8 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1w09A12 LYS 8 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1w09A12 LYS 8 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1w09A12 LYS 8 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1w09A12 LYS 8 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1w09A12 ASP 9 H 0.00 0.46 -0.40 -0.55 8.40 7.91 1w09A12 ASP 9 HA 0.01 0.04 0.50 -0.75 4.63 4.42 1w09A12 ASP 9 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1w09A12 ASP 9 HB3 0.00 0.10 0.09 -0.04 2.70 2.86 1w09A12 LEU 10 H 0.02 0.51 -0.04 -0.55 8.37 8.32 1w09A12 LEU 10 HA 0.03 0.03 0.43 -0.75 4.35 4.09 1w09A12 LEU 10 HB2 0.00 0.05 0.20 -0.04 1.64 1.86 1w09A12 LEU 10 HB3 0.08 0.06 0.25 -0.04 1.64 1.99 1w09A12 LEU 10 HG 0.03 -0.11 -0.07 -0.04 1.64 1.46 1w09A12 LEU 10 HD13 -0.19 0.07 0.09 -0.04 0.93 0.86 1w09A12 LEU 10 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1w09A12 ILE 11 H 0.06 0.55 -0.08 -0.55 8.25 8.22 1w09A12 ILE 11 HA -0.02 0.04 0.42 -0.75 4.18 3.86 1w09A12 ILE 11 HB -0.03 0.09 0.13 -0.04 1.89 2.04 1w09A12 ILE 11 HG12 -0.27 0.01 0.04 -0.04 1.49 1.23 1w09A12 ILE 11 HG13 -0.12 -0.01 -0.04 -0.04 1.21 1.01 1w09A12 ILE 11 HG23 -0.03 0.06 0.02 -0.04 0.93 0.94 1w09A12 ILE 11 HD13 -0.11 -0.00 -0.16 -0.04 0.88 0.57 1w09A12 SER 12 H 0.01 0.50 -0.23 -0.55 8.46 8.19 1w09A12 SER 12 HA -0.01 -0.03 0.39 -0.75 4.49 4.09 1w09A12 SER 12 HB2 0.00 0.28 0.24 -0.04 3.95 4.43 1w09A12 SER 12 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 1w09A12 ALA 13 H 0.04 0.44 -0.51 -0.55 8.40 7.83 1w09A12 ALA 13 HA 0.03 0.00 0.48 -0.75 4.34 4.09 1w09A12 ALA 13 HB3 0.04 0.04 0.13 -0.04 1.41 1.59 1w09A12 GLY 14 H 0.14 0.54 0.01 -0.55 8.43 8.57 1w09A12 GLY 14 HA2 0.04 0.06 0.35 -0.51 4.01 3.96 1w09A12 GLY 14 HA3 0.06 0.05 0.48 -0.51 4.01 4.10 1w09A12 LEU 15 H -0.03 0.73 -0.08 -0.55 8.37 8.45 1w09A12 LEU 15 HA -0.02 0.01 0.38 -0.75 4.35 3.97 1w09A12 LEU 15 HB2 -0.03 0.10 0.19 -0.04 1.64 1.87 1w09A12 LEU 15 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 1w09A12 LEU 15 HG -0.07 0.00 -0.01 -0.04 1.64 1.53 1w09A12 LEU 15 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1w09A12 LEU 15 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1w09A12 LYS 16 H 0.00 0.87 -0.01 -0.55 8.42 8.72 1w09A12 LYS 16 HA 0.00 -0.03 0.41 -0.75 4.32 3.94 1w09A12 LYS 16 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 1w09A12 LYS 16 HB3 0.00 0.13 0.18 -0.04 1.79 2.06 1w09A12 LYS 16 HG2 0.02 0.22 0.20 -0.04 1.46 1.85 1w09A12 LYS 16 HG3 0.01 -0.03 -0.29 -0.04 1.46 1.10 1w09A12 LYS 16 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1w09A12 LYS 16 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1w09A12 LYS 16 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1w09A12 LYS 16 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1w09A12 GLU 17 H 0.01 0.34 -0.62 -0.55 8.60 7.78 1w09A12 GLU 17 HA 0.00 -0.01 0.44 -0.75 4.29 3.98 1w09A12 GLU 17 HB2 0.05 0.20 0.32 -0.04 2.09 2.62 1w09A12 GLU 17 HB3 0.08 -0.03 0.02 -0.04 1.99 2.02 1w09A12 GLU 17 HG2 0.11 -0.04 0.00 -0.04 2.34 2.37 1w09A12 GLU 17 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1w09A12 PHE 18 H 0.04 0.77 0.02 -0.55 8.34 8.62 1w09A12 PHE 18 HA -0.18 0.00 0.44 -0.75 4.62 4.13 1w09A12 PHE 18 HB2 -0.21 0.16 0.17 -0.04 3.15 3.24 1w09A12 PHE 18 HB3 -0.12 0.01 0.05 -0.04 3.06 2.96 1w09A12 PHE 18 HD2 -0.19 -0.02 0.03 -0.04 7.28 7.05 1w09A12 PHE 18 HE2 0.07 -0.04 -0.01 -0.04 7.38 7.36 1w09A12 PHE 18 HZ 0.31 -0.00 -0.04 -0.04 7.32 7.55 1w09A12 SER 19 H 0.05 0.66 -0.02 -0.55 8.46 8.60 1w09A12 SER 19 HA -0.07 0.01 0.38 -0.75 4.49 4.05 1w09A12 SER 19 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.87 1w09A12 SER 19 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1w09A12 VAL 20 H -0.01 0.55 -0.17 -0.55 8.24 8.06 1w09A12 VAL 20 HA -0.02 -0.00 0.39 -0.75 4.13 3.74 1w09A12 VAL 20 HB -0.03 0.10 0.11 -0.04 2.12 2.27 1w09A12 VAL 20 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.86 1w09A12 VAL 20 HG23 -0.01 -0.04 0.08 -0.04 0.95 0.93 1w09A12 LEU 21 H -0.06 0.52 -0.27 -0.55 8.37 8.01 1w09A12 LEU 21 HA -0.13 0.02 0.34 -0.75 4.35 3.82 1w09A12 LEU 21 HB2 -0.23 0.00 0.10 -0.04 1.64 1.47 1w09A12 LEU 21 HB3 -0.14 0.10 0.23 -0.04 1.64 1.79 1w09A12 LEU 21 HG -0.38 -0.02 -0.25 -0.04 1.64 0.95 1w09A12 LEU 21 HD13 -0.57 -0.01 -0.03 -0.04 0.93 0.27 1w09A12 LEU 21 HD23 -1.09 -0.02 -0.06 -0.04 0.89 -0.32 1w09A12 LEU 22 H -0.18 0.76 -0.04 -0.55 8.37 8.38 1w09A12 LEU 22 HA -0.58 0.01 0.43 -0.75 4.35 3.45 1w09A12 LEU 22 HB2 -0.19 0.09 0.12 -0.04 1.64 1.62 1w09A12 LEU 22 HB3 -0.33 -0.08 0.07 -0.04 1.64 1.25 1w09A12 LEU 22 HG -0.36 0.34 0.12 -0.04 1.64 1.70 1w09A12 LEU 22 HD13 -0.48 -0.04 -0.06 -0.04 0.93 0.31 1w09A12 LEU 22 HD23 -1.24 -0.02 0.01 -0.04 0.89 -0.41 1w09A12 ASN 23 H -0.06 0.48 -0.26 -0.55 8.53 8.13 1w09A12 ASN 23 HA 0.11 0.07 0.58 -0.75 4.76 4.77 1w09A12 ASN 23 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 1w09A12 ASN 23 HB3 0.04 -0.07 0.06 -0.04 2.79 2.78 1w09A12 ASN 23 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1w09A12 ASN 23 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.64 1w09A12 GLN 24 H -0.04 0.37 -0.33 -0.55 8.47 7.92 1w09A12 GLN 24 HA 0.04 0.13 0.89 -0.75 4.36 4.67 1w09A12 GLN 24 HB2 -0.03 0.35 0.13 -0.04 2.15 2.57 1w09A12 GLN 24 HB3 -0.03 -0.09 0.20 -0.04 2.02 2.05 1w09A12 GLN 24 HG2 0.01 -0.07 0.09 -0.04 2.40 2.39 1w09A12 GLN 24 HG3 0.03 0.06 -0.03 -0.04 2.39 2.41 1w09A12 GLN 24 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1w09A12 GLN 24 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1w09A12 GLN 25 H -0.14 0.20 -0.39 -0.55 8.47 7.58 1w09A12 GLN 25 HA -0.11 0.01 0.41 -0.75 4.36 3.91 1w09A12 GLN 25 HB2 -0.16 0.13 0.17 -0.04 2.15 2.25 1w09A12 GLN 25 HB3 -0.20 -0.05 0.14 -0.04 2.02 1.87 1w09A12 GLN 25 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 1w09A12 GLN 25 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 1w09A12 GLN 25 HE21 0.19 0.03 -0.00 -0.04 6.97 7.15 1w09A12 GLN 25 HE22 0.23 -0.06 -0.00 -0.04 7.69 7.82 1w09A12 VAL 26 H -0.19 0.64 -0.83 -0.55 8.24 7.32 1w09A12 VAL 26 HA -0.09 -0.07 0.28 -0.75 4.13 3.50 1w09A12 VAL 26 HB -0.04 0.03 -0.03 -0.04 2.12 2.04 1w09A12 VAL 26 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.81 1w09A12 VAL 26 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 1w09A12 PHE 27 H 0.12 0.11 -0.02 -0.55 8.34 7.99 1w09A12 PHE 27 HA 0.27 0.21 0.92 -0.75 4.62 5.27 1w09A12 PHE 27 HB2 0.01 -0.04 0.16 -0.04 3.15 3.23 1w09A12 PHE 27 HB3 0.15 0.02 0.01 -0.04 3.06 3.19 1w09A12 PHE 27 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.10 1w09A12 PHE 27 HE2 0.12 0.06 -0.11 -0.04 7.38 7.42 1w09A12 PHE 27 HZ 0.04 0.14 -0.06 -0.04 7.32 7.40 1w09A12 ASN 28 H 0.22 0.31 0.10 -0.55 8.53 8.62 1w09A12 ASN 28 HA 0.15 0.14 0.92 -0.75 4.76 5.22 1w09A12 ASN 28 HB2 0.09 -0.05 -0.14 -0.04 2.88 2.75 1w09A12 ASN 28 HB3 0.08 0.08 -0.12 -0.04 2.79 2.79 1w09A12 ASN 28 HD21 0.05 0.25 0.02 -0.04 7.03 7.32 1w09A12 ASN 28 HD22 0.05 -0.05 0.05 -0.04 7.74 7.75 1w09A12 ASP 29 H 0.07 0.12 0.13 -0.55 8.40 8.17 1w09A12 ASP 29 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1w09A12 ASP 29 HB2 -0.04 -0.02 -0.01 -0.04 2.71 2.60 1w09A12 ASP 29 HB3 -0.01 0.03 -0.07 -0.04 2.70 2.60 1w09A12 PRO 30 HA -0.05 0.02 0.35 -0.51 4.44 4.26 1w09A12 PRO 30 HB2 0.00 0.09 -0.04 -0.04 2.28 2.29 1w09A12 PRO 30 HB3 -0.02 0.00 0.12 -0.04 2.02 2.09 1w09A12 PRO 30 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1w09A12 PRO 30 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1w09A12 PRO 30 HD2 0.01 0.14 0.38 -0.04 3.68 4.17 1w09A12 PRO 30 HD3 -0.00 0.05 0.18 -0.04 3.65 3.84 1w09A12 LEU 31 H -0.06 0.08 0.18 -0.55 8.37 8.03 1w09A12 LEU 31 HA 0.11 0.38 1.04 -0.75 4.35 5.12 1w09A12 LEU 31 HB2 -0.10 -0.07 0.07 -0.04 1.64 1.51 1w09A12 LEU 31 HB3 0.05 0.08 0.06 -0.04 1.64 1.79 1w09A12 LEU 31 HG 0.03 0.23 -0.30 -0.04 1.64 1.56 1w09A12 LEU 31 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.41 1w09A12 LEU 31 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.59 1w09A12 VAL 32 H 0.23 0.20 0.19 -0.55 8.24 8.31 1w09A12 VAL 32 HA 0.09 0.03 0.54 -0.75 4.13 4.05 1w09A12 VAL 32 HB 0.12 0.06 0.11 -0.04 2.12 2.37 1w09A12 VAL 32 HG13 0.34 0.02 0.04 -0.04 0.97 1.32 1w09A12 VAL 32 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 1w09A12 SER 33 H 0.08 0.06 0.19 -0.55 8.46 8.24 1w09A12 SER 33 HA 0.09 0.26 0.56 -0.75 4.49 4.65 1w09A12 SER 33 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 1w09A12 SER 33 HB3 0.04 -0.15 0.20 -0.04 3.93 3.98 1w09A12 GLU 34 H 0.05 0.22 0.19 -0.55 8.60 8.51 1w09A12 GLU 34 HA 0.10 0.19 0.47 -0.75 4.29 4.30 1w09A12 GLU 34 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1w09A12 GLU 34 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 1w09A12 GLU 34 HG2 0.07 0.02 0.05 -0.04 2.34 2.45 1w09A12 GLU 34 HG3 0.02 0.07 0.04 -0.04 2.34 2.44 1w09A12 GLU 35 H 0.02 0.11 -0.03 -0.55 8.60 8.15 1w09A12 GLU 35 HA -0.00 0.14 0.45 -0.75 4.29 4.12 1w09A12 GLU 35 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1w09A12 GLU 35 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 1w09A12 GLU 35 HG2 0.01 -0.07 0.06 -0.04 2.34 2.29 1w09A12 GLU 35 HG3 0.00 0.05 0.05 -0.04 2.34 2.41 1w09A12 ASP 36 H 0.01 0.02 -0.37 -0.55 8.40 7.52 1w09A12 ASP 36 HA -0.03 0.10 0.43 -0.75 4.63 4.37 1w09A12 ASP 36 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 1w09A12 ASP 36 HB3 -0.01 0.09 -0.00 -0.04 2.70 2.73 1w09A12 MET 37 H 0.01 0.37 -0.29 -0.55 8.47 8.01 1w09A12 MET 37 HA -0.13 0.07 0.42 -0.75 4.52 4.13 1w09A12 MET 37 HB2 -0.10 0.09 0.05 -0.04 2.15 2.16 1w09A12 MET 37 HB3 -0.03 0.06 0.16 -0.04 2.03 2.18 1w09A12 MET 37 HG2 -0.35 -0.00 -0.07 -0.04 2.63 2.18 1w09A12 MET 37 HG3 -0.22 -0.10 -0.08 -0.04 2.56 2.13 1w09A12 MET 37 HE3 -0.10 -0.00 0.02 -0.04 2.10 1.98 1w09A12 VAL 38 H -0.03 0.53 -0.20 -0.55 8.24 7.98 1w09A12 VAL 38 HA -0.02 0.03 0.38 -0.75 4.13 3.76 1w09A12 VAL 38 HB -0.01 0.11 0.18 -0.04 2.12 2.36 1w09A12 VAL 38 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1w09A12 VAL 38 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.90 1w09A12 THR 39 H -0.05 0.47 -0.24 -0.55 8.28 7.92 1w09A12 THR 39 HA -0.04 -0.00 0.40 -0.75 4.39 3.99 1w09A12 THR 39 HB -0.10 0.01 -0.02 -0.04 4.32 4.18 1w09A12 THR 39 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.16 1w09A12 VAL 40 H -0.17 0.49 -0.20 -0.55 8.24 7.82 1w09A12 VAL 40 HA -0.54 -0.01 0.40 -0.75 4.13 3.22 1w09A12 VAL 40 HB -0.36 0.13 0.20 -0.04 2.12 2.05 1w09A12 VAL 40 HG13 -1.62 -0.01 -0.05 -0.04 0.97 -0.75 1w09A12 VAL 40 HG23 -0.25 -0.02 0.06 -0.04 0.95 0.70 1w09A12 VAL 41 H -0.08 0.74 -0.05 -0.55 8.24 8.31 1w09A12 VAL 41 HA 0.54 0.01 0.41 -0.75 4.13 4.34 1w09A12 VAL 41 HB 0.14 0.08 0.13 -0.04 2.12 2.42 1w09A12 VAL 41 HG13 0.40 -0.02 -0.01 -0.04 0.97 1.29 1w09A12 VAL 41 HG23 0.30 -0.01 0.01 -0.04 0.95 1.21 1w09A12 GLU 42 H 0.03 0.72 -0.14 -0.55 8.60 8.66 1w09A12 GLU 42 HA 0.12 -0.02 0.41 -0.75 4.29 4.05 1w09A12 GLU 42 HB2 0.01 0.25 0.20 -0.04 2.09 2.51 1w09A12 GLU 42 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1w09A12 GLU 42 HG2 0.06 -0.05 0.06 -0.04 2.34 2.38 1w09A12 GLU 42 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1w09A12 ASP 43 H -0.06 0.83 -0.02 -0.55 8.40 8.61 1w09A12 ASP 43 HA 0.04 -0.02 0.43 -0.75 4.63 4.32 1w09A12 ASP 43 HB2 -0.15 0.17 0.16 -0.04 2.71 2.85 1w09A12 ASP 43 HB3 -0.23 0.05 0.06 -0.04 2.70 2.54 1w09A12 TRP 44 H 0.06 0.67 -0.11 -0.55 7.97 8.04 1w09A12 TRP 44 HA 0.19 -0.01 0.41 -0.75 4.62 4.47 1w09A12 TRP 44 HB2 0.22 0.13 0.20 -0.04 3.23 3.74 1w09A12 TRP 44 HB3 0.12 -0.05 -0.01 -0.04 3.23 3.25 1w09A12 TRP 44 HD1 -0.24 -0.06 -0.01 -0.04 7.22 6.87 1w09A12 TRP 44 HE1 -0.17 -0.02 -0.02 -0.04 10.20 9.95 1w09A12 TRP 44 HE3 0.34 -0.02 -0.09 -0.04 7.59 7.78 1w09A12 TRP 44 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.33 1w09A12 TRP 44 HZ3 0.12 0.01 -0.07 -0.04 7.13 7.14 1w09A12 TRP 44 HH2 -0.01 0.05 -0.04 -0.04 7.19 7.16 1w09A12 MET 45 H 0.37 0.67 -0.18 -0.55 8.47 8.78 1w09A12 MET 45 HA 0.30 0.00 0.48 -0.75 4.52 4.55 1w09A12 MET 45 HB2 0.32 0.04 0.10 -0.04 2.15 2.57 1w09A12 MET 45 HB3 0.20 0.12 0.20 -0.04 2.03 2.51 1w09A12 MET 45 HG2 0.13 -0.01 -0.09 -0.04 2.63 2.62 1w09A12 MET 45 HG3 0.16 -0.07 0.06 -0.04 2.56 2.66 1w09A12 MET 45 HE3 0.15 0.01 -0.06 -0.04 2.10 2.15 1w09A12 ASN 46 H 0.18 0.69 -0.01 -0.55 8.53 8.84 1w09A12 ASN 46 HA 0.10 0.02 0.54 -0.75 4.76 4.66 1w09A12 ASN 46 HB2 0.10 0.19 0.17 -0.04 2.88 3.30 1w09A12 ASN 46 HB3 0.10 0.01 -0.00 -0.04 2.79 2.85 1w09A12 ASN 46 HD21 0.06 0.04 0.00 -0.04 7.03 7.09 1w09A12 ASN 46 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 1w09A12 PHE 47 H 0.27 0.66 -0.14 -0.55 8.34 8.57 1w09A12 PHE 47 HA 0.04 -0.00 0.43 -0.75 4.62 4.33 1w09A12 PHE 47 HB2 -0.03 -0.06 0.08 -0.04 3.15 3.09 1w09A12 PHE 47 HB3 0.03 0.26 0.23 -0.04 3.06 3.54 1w09A12 PHE 47 HD2 -0.25 0.02 0.07 -0.04 7.28 7.08 1w09A12 PHE 47 HE2 -1.38 -0.01 -0.04 -0.04 7.38 5.91 1w09A12 PHE 47 HZ -0.61 -0.01 -0.05 -0.04 7.32 6.61 1w09A12 TYR 48 H -0.08 0.61 -0.18 -0.55 8.29 8.09 1w09A12 TYR 48 HA -0.66 0.02 0.44 -0.75 4.56 3.60 1w09A12 TYR 48 HB2 -0.14 0.18 0.22 -0.04 3.06 3.28 1w09A12 TYR 48 HB3 -0.12 -0.06 -0.04 -0.04 2.98 2.73 1w09A12 TYR 48 HD2 -0.11 0.01 -0.01 -0.04 7.15 6.99 1w09A12 TYR 48 HE2 -0.35 -0.02 -0.02 -0.04 6.85 6.43 1w09A12 ILE 49 H 0.09 0.53 -0.15 -0.55 8.25 8.17 1w09A12 ILE 49 HA 0.04 0.01 0.40 -0.75 4.18 3.88 1w09A12 ILE 49 HB 0.07 0.16 0.25 -0.04 1.89 2.32 1w09A12 ILE 49 HG12 0.03 0.02 0.02 -0.04 1.49 1.53 1w09A12 ILE 49 HG13 0.04 -0.03 0.06 -0.04 1.21 1.24 1w09A12 ILE 49 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 1w09A12 ILE 49 HD13 -0.01 -0.05 0.08 -0.04 0.88 0.86 1w09A12 ASN 50 H 0.06 0.60 -0.07 -0.55 8.53 8.58 1w09A12 ASN 50 HA 0.05 -0.00 0.40 -0.75 4.76 4.46 1w09A12 ASN 50 HB2 0.07 0.10 0.16 -0.04 2.88 3.17 1w09A12 ASN 50 HB3 0.09 0.05 0.05 -0.04 2.79 2.95 1w09A12 ASN 50 HD21 0.08 0.03 -0.07 -0.04 7.03 7.03 1w09A12 ASN 50 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1w09A12 TYR 51 H 0.07 0.58 -0.24 -0.55 8.29 8.16 1w09A12 TYR 51 HA -0.03 -0.02 0.40 -0.75 4.56 4.16 1w09A12 TYR 51 HB2 -0.19 0.02 0.14 -0.04 3.06 2.99 1w09A12 TYR 51 HB3 -0.42 0.02 0.26 -0.04 2.98 2.80 1w09A12 TYR 51 HD2 -0.21 -0.01 0.01 -0.04 7.15 6.90 1w09A12 TYR 51 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.71 1w09A12 TYR 52 H 0.12 0.81 -0.08 -0.55 8.29 8.59 1w09A12 TYR 52 HA -0.35 -0.01 0.41 -0.75 4.56 3.86 1w09A12 TYR 52 HB2 -0.08 0.28 0.20 -0.04 3.06 3.41 1w09A12 TYR 52 HB3 -0.10 -0.07 -0.08 -0.04 2.98 2.69 1w09A12 TYR 52 HD2 -0.06 0.11 0.02 -0.04 7.15 7.18 1w09A12 TYR 52 HE2 -0.07 -0.07 -0.17 -0.04 6.85 6.50 1w09A12 ARG 53 H 0.05 0.49 -0.28 -0.55 8.46 8.16 1w09A12 ARG 53 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 1w09A12 ARG 53 HB2 0.02 0.10 0.02 -0.04 1.90 2.00 1w09A12 ARG 53 HB3 0.02 -0.10 0.08 -0.04 1.80 1.75 1w09A12 ARG 53 HG2 0.04 -0.01 0.10 -0.04 1.67 1.75 1w09A12 ARG 53 HG3 0.04 0.04 0.17 -0.04 1.67 1.88 1w09A12 ARG 53 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.13 1w09A12 ARG 53 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 1w09A12 GLN 54 H -0.05 0.34 -0.59 -0.55 8.47 7.63 1w09A12 GLN 54 HA -0.02 0.10 0.79 -0.75 4.36 4.47 1w09A12 GLN 54 HB2 0.00 0.18 0.12 -0.04 2.15 2.41 1w09A12 GLN 54 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 1w09A12 GLN 54 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1w09A12 GLN 54 HG3 0.02 0.01 -0.08 -0.04 2.39 2.30 1w09A12 GLN 54 HE21 0.07 0.13 -0.00 -0.04 6.97 7.13 1w09A12 GLN 54 HE22 0.06 -0.06 -0.02 -0.04 7.69 7.63 1w09A12 GLN 55 H -0.21 0.28 -0.10 -0.55 8.47 7.90 1w09A12 GLN 55 HA -0.14 0.17 0.86 -0.75 4.36 4.50 1w09A12 GLN 55 HB2 -0.32 -0.07 0.16 -0.04 2.15 1.89 1w09A12 GLN 55 HB3 -0.52 0.03 0.03 -0.04 2.02 1.52 1w09A12 GLN 55 HG2 -0.48 0.15 0.10 -0.04 2.40 2.13 1w09A12 GLN 55 HG3 -0.61 -0.10 0.08 -0.04 2.39 1.72 1w09A12 GLN 55 HE21 -2.50 -0.04 -0.03 -0.04 6.97 4.36 1w09A12 GLN 55 HE22 -1.72 -0.02 -0.08 -0.04 7.69 5.83 1w09A12 VAL 56 H -0.06 0.22 -0.51 -0.55 8.24 7.34 1w09A12 VAL 56 HA -0.03 0.11 0.89 -0.75 4.13 4.35 1w09A12 VAL 56 HB -0.01 -0.00 -0.12 -0.04 2.12 1.95 1w09A12 VAL 56 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 1w09A12 VAL 56 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 1w09A12 THR 57 H -0.01 0.11 0.13 -0.55 8.28 7.96 1w09A12 THR 57 HA -0.01 0.27 0.86 -0.75 4.39 4.74 1w09A12 THR 57 HB -0.01 -0.05 -0.04 -0.04 4.32 4.18 1w09A12 THR 57 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 1w09A12 GLY 58 H -0.01 0.13 0.15 -0.55 8.43 8.15 1w09A12 GLY 58 HA2 -0.01 0.09 0.72 -0.51 4.01 4.31 1w09A12 GLY 58 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1w09A12 GLU 59 H -0.00 0.07 0.20 -0.55 8.60 8.32 1w09A12 GLU 59 HA -0.00 0.20 0.52 -0.75 4.29 4.25 1w09A12 GLU 59 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.21 1w09A12 GLU 59 HB3 -0.00 -0.13 0.13 -0.04 1.99 1.95 1w09A12 GLU 59 HG2 -0.00 0.02 0.09 -0.04 2.34 2.40 1w09A12 GLU 59 HG3 -0.00 0.08 0.08 -0.04 2.34 2.45 1w09A12 PRO 60 HA -0.00 0.18 0.38 -0.51 4.44 4.49 1w09A12 PRO 60 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1w09A12 PRO 60 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 1w09A12 PRO 60 HG2 -0.00 -0.03 0.12 -0.04 2.03 2.08 1w09A12 PRO 60 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1w09A12 PRO 60 HD2 -0.00 0.05 0.27 -0.04 3.68 3.96 1w09A12 PRO 60 HD3 -0.00 0.24 0.22 -0.04 3.65 4.06 1w09A12 GLN 61 H -0.00 0.13 -0.17 -0.55 8.47 7.89 1w09A12 GLN 61 HA -0.00 0.12 0.41 -0.75 4.36 4.13 1w09A12 GLN 61 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 1w09A12 GLN 61 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.01 1w09A12 GLN 61 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1w09A12 GLN 61 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 1w09A12 GLN 61 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1w09A12 GLN 61 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1w09A12 GLU 62 H -0.00 0.11 -0.28 -0.55 8.60 7.88 1w09A12 GLU 62 HA -0.00 0.03 0.40 -0.75 4.29 3.96 1w09A12 GLU 62 HB2 -0.00 0.26 0.13 -0.04 2.09 2.44 1w09A12 GLU 62 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1w09A12 GLU 62 HG2 -0.00 -0.10 0.07 -0.04 2.34 2.27 1w09A12 GLU 62 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.40 1w09A12 ARG 63 H -0.00 0.30 -0.35 -0.55 8.46 7.85 1w09A12 ARG 63 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1w09A12 ARG 63 HB2 -0.00 0.05 0.06 -0.04 1.90 1.97 1w09A12 ARG 63 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 1w09A12 ARG 63 HG2 -0.00 -0.09 0.16 -0.04 1.67 1.70 1w09A12 ARG 63 HG3 -0.00 0.02 -0.07 -0.04 1.67 1.57 1w09A12 ARG 63 HD2 -0.00 -0.13 -0.15 -0.04 3.22 2.89 1w09A12 ARG 63 HD3 -0.00 0.15 -0.24 -0.04 3.22 3.08 1w09A12 ASP 64 H -0.00 0.49 -0.11 -0.55 8.40 8.23 1w09A12 ASP 64 HA -0.00 0.04 0.38 -0.75 4.63 4.30 1w09A12 ASP 64 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.72 1w09A12 ASP 64 HB3 -0.00 0.07 0.15 -0.04 2.70 2.88 1w09A12 LYS 65 H -0.01 0.47 -0.23 -0.55 8.42 8.10 1w09A12 LYS 65 HA -0.01 0.03 0.48 -0.75 4.32 4.06 1w09A12 LYS 65 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1w09A12 LYS 65 HB3 -0.01 0.10 0.19 -0.04 1.79 2.03 1w09A12 LYS 65 HG2 -0.02 -0.04 -0.19 -0.04 1.46 1.17 1w09A12 LYS 65 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1w09A12 LYS 65 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1w09A12 LYS 65 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1w09A12 LYS 65 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1w09A12 LYS 65 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1w09A12 ALA 66 H -0.01 0.69 0.03 -0.55 8.40 8.56 1w09A12 ALA 66 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1w09A12 ALA 66 HB3 0.00 0.06 0.09 -0.04 1.41 1.51 1w09A12 LEU 67 H -0.01 0.66 -0.29 -0.55 8.37 8.18 1w09A12 LEU 67 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1w09A12 LEU 67 HB2 -0.00 0.12 0.16 -0.04 1.64 1.88 1w09A12 LEU 67 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 1w09A12 LEU 67 HG 0.02 -0.00 -0.04 -0.04 1.64 1.58 1w09A12 LEU 67 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.71 1w09A12 LEU 67 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1w09A12 GLN 68 H -0.02 0.52 -0.11 -0.55 8.47 8.32 1w09A12 GLN 68 HA -0.02 0.02 0.50 -0.75 4.36 4.11 1w09A12 GLN 68 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 1w09A12 GLN 68 HB3 -0.01 0.17 0.21 -0.04 2.02 2.34 1w09A12 GLN 68 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 1w09A12 GLN 68 HG3 -0.02 0.20 0.17 -0.04 2.39 2.70 1w09A12 GLN 68 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 1w09A12 GLN 68 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.50 1w09A12 GLU 69 H -0.04 0.66 -0.08 -0.55 8.60 8.60 1w09A12 GLU 69 HA -0.04 0.00 0.41 -0.75 4.29 3.91 1w09A12 GLU 69 HB2 -0.05 0.16 0.13 -0.04 2.09 2.30 1w09A12 GLU 69 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.89 1w09A12 GLU 69 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1w09A12 GLU 69 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1w09A12 LEU 70 H -0.12 0.50 -0.31 -0.55 8.37 7.89 1w09A12 LEU 70 HA -0.25 -0.01 0.42 -0.75 4.35 3.77 1w09A12 LEU 70 HB2 -0.25 0.23 0.22 -0.04 1.64 1.80 1w09A12 LEU 70 HB3 -0.22 0.01 -0.02 -0.04 1.64 1.37 1w09A12 LEU 70 HG -1.30 0.05 -0.03 -0.04 1.64 0.31 1w09A12 LEU 70 HD13 -0.61 -0.03 0.02 -0.04 0.93 0.26 1w09A12 LEU 70 HD23 -0.83 -0.02 0.00 -0.04 0.89 0.00 1w09A12 ARG 71 H -0.06 0.53 -0.12 -0.55 8.46 8.25 1w09A12 ARG 71 HA 0.00 0.02 0.42 -0.75 4.34 4.02 1w09A12 ARG 71 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 1w09A12 ARG 71 HB3 -0.01 0.14 0.21 -0.04 1.80 2.10 1w09A12 ARG 71 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1w09A12 ARG 71 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 1w09A12 ARG 71 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 1w09A12 ARG 71 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1w09A12 GLN 72 H -0.02 0.58 -0.12 -0.55 8.47 8.35 1w09A12 GLN 72 HA 0.01 0.01 0.47 -0.75 4.36 4.09 1w09A12 GLN 72 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 1w09A12 GLN 72 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.93 1w09A12 GLN 72 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1w09A12 GLN 72 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 1w09A12 GLN 72 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1w09A12 GLN 72 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1w09A12 GLU 73 H -0.04 0.52 -0.30 -0.55 8.60 8.23 1w09A12 GLU 73 HA -0.02 -0.02 0.42 -0.75 4.29 3.92 1w09A12 GLU 73 HB2 -0.11 0.14 0.32 -0.04 2.09 2.41 1w09A12 GLU 73 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.82 1w09A12 GLU 73 HG2 -0.07 0.15 0.03 -0.04 2.34 2.41 1w09A12 GLU 73 HG3 -0.10 -0.08 -0.04 -0.04 2.34 2.07 1w09A12 LEU 74 H 0.02 0.64 -0.08 -0.55 8.37 8.40 1w09A12 LEU 74 HA 0.28 0.03 0.47 -0.75 4.35 4.37 1w09A12 LEU 74 HB2 0.14 0.10 0.15 -0.04 1.64 1.98 1w09A12 LEU 74 HB3 0.37 -0.05 0.05 -0.04 1.64 1.97 1w09A12 LEU 74 HG -0.02 0.22 0.11 -0.04 1.64 1.91 1w09A12 LEU 74 HD13 0.08 -0.04 0.05 -0.04 0.93 0.98 1w09A12 LEU 74 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1w09A12 ASN 75 H 0.06 0.52 -0.10 -0.55 8.53 8.47 1w09A12 ASN 75 HA 0.07 -0.00 0.38 -0.75 4.76 4.46 1w09A12 ASN 75 HB2 0.03 0.12 0.20 -0.04 2.88 3.19 1w09A12 ASN 75 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1w09A12 ASN 75 HD21 0.06 -0.04 0.05 -0.04 7.03 7.06 1w09A12 ASN 75 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 1w09A12 THR 76 H 0.02 0.53 -0.27 -0.55 8.28 8.01 1w09A12 THR 76 HA 0.01 0.04 0.58 -0.75 4.39 4.27 1w09A12 THR 76 HB -0.01 0.10 0.09 -0.04 4.32 4.46 1w09A12 THR 76 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.17 1w09A12 LEU 77 H -0.00 0.40 -0.16 -0.55 8.37 8.06 1w09A12 LEU 77 HA -0.09 0.03 0.52 -0.75 4.35 4.06 1w09A12 LEU 77 HB2 -0.04 0.20 0.28 -0.04 1.64 2.04 1w09A12 LEU 77 HB3 -0.56 -0.05 -0.02 -0.04 1.64 0.97 1w09A12 LEU 77 HG -0.06 -0.01 0.05 -0.04 1.64 1.58 1w09A12 LEU 77 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.93 1w09A12 LEU 77 HD23 -0.19 -0.02 0.02 -0.04 0.89 0.66 1w09A12 ALA 78 H 0.01 0.68 -0.14 -0.55 8.40 8.40 1w09A12 ALA 78 HA 0.08 0.01 0.51 -0.75 4.34 4.18 1w09A12 ALA 78 HB3 0.13 0.01 0.05 -0.04 1.41 1.57 1w09A12 ASN 79 H 0.02 0.29 -0.33 -0.55 8.53 7.97 1w09A12 ASN 79 HA 0.02 -0.01 0.39 -0.75 4.76 4.41 1w09A12 ASN 79 HB2 0.02 0.14 0.20 -0.04 2.88 3.19 1w09A12 ASN 79 HB3 0.01 0.04 0.04 -0.04 2.79 2.85 1w09A12 ASN 79 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 1w09A12 ASN 79 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.67 1w09A12 PRO 80 HA 0.04 0.04 0.44 -0.51 4.44 4.44 1w09A12 PRO 80 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 1w09A12 PRO 80 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1w09A12 PRO 80 HG2 -0.00 0.20 0.14 -0.04 2.03 2.32 1w09A12 PRO 80 HG3 -0.01 0.03 0.12 -0.04 2.03 2.12 1w09A12 PRO 80 HD2 0.00 -0.08 -0.66 -0.04 3.68 2.91 1w09A12 PRO 80 HD3 0.01 0.22 0.17 -0.04 3.65 4.00 1w09A12 PHE 81 H 0.14 0.41 -0.18 -0.55 8.34 8.16 1w09A12 PHE 81 HA 0.03 0.05 0.41 -0.75 4.62 4.36 1w09A12 PHE 81 HB2 -0.10 0.06 0.14 -0.04 3.15 3.21 1w09A12 PHE 81 HB3 -0.04 0.06 0.19 -0.04 3.06 3.22 1w09A12 PHE 81 HD2 0.10 -0.02 0.05 -0.04 7.28 7.38 1w09A12 PHE 81 HE2 0.21 0.01 -0.01 -0.04 7.38 7.55 1w09A12 PHE 81 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 1w09A12 LEU 82 H 0.01 0.60 -0.14 -0.55 8.37 8.30 1w09A12 LEU 82 HA -0.32 -0.01 0.37 -0.75 4.35 3.63 1w09A12 LEU 82 HB2 -0.02 0.19 0.13 -0.04 1.64 1.90 1w09A12 LEU 82 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.49 1w09A12 LEU 82 HG -0.04 0.23 0.12 -0.04 1.64 1.91 1w09A12 LEU 82 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1w09A12 LEU 82 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.65 1w09A12 ALA 83 H 0.02 0.36 -0.42 -0.55 8.40 7.82 1w09A12 ALA 83 HA 0.02 -0.00 0.49 -0.75 4.34 4.09 1w09A12 ALA 83 HB3 0.03 0.04 0.11 -0.04 1.41 1.56 1w09A12 LYS 84 H 0.10 0.55 -0.03 -0.55 8.42 8.48 1w09A12 LYS 84 HA 0.08 -0.00 0.41 -0.75 4.32 4.06 1w09A12 LYS 84 HB2 0.26 0.15 0.24 -0.04 1.87 2.48 1w09A12 LYS 84 HB3 0.24 0.02 -0.00 -0.04 1.79 2.01 1w09A12 LYS 84 HG2 0.11 0.03 0.02 -0.04 1.46 1.57 1w09A12 LYS 84 HG3 0.06 -0.05 0.07 -0.04 1.46 1.49 1w09A12 LYS 84 HD2 0.12 0.27 0.02 -0.04 1.69 2.06 1w09A12 LYS 84 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 1w09A12 LYS 84 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1w09A12 LYS 84 HE3 0.05 -0.07 -0.08 -0.04 2.99 2.85 1w09A12 TYR 85 H 0.17 0.51 -0.24 -0.55 8.29 8.18 1w09A12 TYR 85 HA 0.28 0.09 0.53 -0.75 4.56 4.71 1w09A12 TYR 85 HB2 -0.20 0.11 0.09 -0.04 3.06 3.01 1w09A12 TYR 85 HB3 -0.07 -0.01 -0.01 -0.04 2.98 2.85 1w09A12 TYR 85 HD2 0.28 -0.02 -0.07 -0.04 7.15 7.29 1w09A12 TYR 85 HE2 0.34 0.09 -0.06 -0.04 6.85 7.18 1w09A12 ARG 86 H 0.08 0.50 -0.15 -0.55 8.46 8.34 1w09A12 ARG 86 HA -0.00 -0.02 0.47 -0.75 4.34 4.03 1w09A12 ARG 86 HB2 -0.00 -0.09 0.12 -0.04 1.90 1.89 1w09A12 ARG 86 HB3 0.02 0.26 0.27 -0.04 1.80 2.31 1w09A12 ARG 86 HG2 0.01 0.19 0.17 -0.04 1.67 2.01 1w09A12 ARG 86 HG3 -0.01 -0.07 -0.20 -0.04 1.67 1.35 1w09A12 ARG 86 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1w09A12 ARG 86 HD3 0.01 -0.01 0.06 -0.04 3.22 3.23 1w09A12 ASP 87 H 0.04 0.71 -0.08 -0.55 8.40 8.53 1w09A12 ASP 87 HA -0.02 0.03 0.49 -0.75 4.63 4.37 1w09A12 ASP 87 HB2 0.04 0.16 0.15 -0.04 2.71 3.01 1w09A12 ASP 87 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.67 1w09A12 PHE 88 H 0.11 0.34 -0.34 -0.55 8.34 7.90 1w09A12 PHE 88 HA -0.11 0.04 0.44 -0.75 4.62 4.24 1w09A12 PHE 88 HB2 -0.12 0.14 0.17 -0.04 3.15 3.30 1w09A12 PHE 88 HB3 -0.31 0.03 0.17 -0.04 3.06 2.91 1w09A12 PHE 88 HD2 -0.30 -0.00 0.01 -0.04 7.28 6.95 1w09A12 PHE 88 HE2 0.13 -0.02 -0.03 -0.04 7.38 7.42 1w09A12 PHE 88 HZ 0.11 0.00 -0.11 -0.04 7.32 7.28 1w09A12 LEU 89 H -0.14 0.39 -0.40 -0.55 8.37 7.67 1w09A12 LEU 89 HA -0.67 0.04 0.50 -0.75 4.35 3.47 1w09A12 LEU 89 HB2 -0.17 0.18 0.26 -0.04 1.64 1.87 1w09A12 LEU 89 HB3 -0.29 -0.10 0.03 -0.04 1.64 1.24 1w09A12 LEU 89 HG -0.09 -0.14 0.03 -0.04 1.64 1.40 1w09A12 LEU 89 HD13 -0.38 0.02 -0.05 -0.04 0.93 0.48 1w09A12 LEU 89 HD23 0.05 -0.06 -0.14 -0.04 0.89 0.70 1w09A12 LYS 90 H -0.19 0.43 -0.10 -0.55 8.42 8.01 1w09A12 LYS 90 HA -0.19 -0.01 0.43 -0.75 4.32 3.79 1w09A12 LYS 90 HB2 -0.09 0.10 0.22 -0.04 1.87 2.06 1w09A12 LYS 90 HB3 -0.07 0.06 -0.01 -0.04 1.79 1.73 1w09A12 LYS 90 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1w09A12 LYS 90 HG3 -0.08 -0.01 0.11 -0.04 1.46 1.44 1w09A12 LYS 90 HD2 -0.07 0.03 0.05 -0.04 1.69 1.65 1w09A12 LYS 90 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1w09A12 LYS 90 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 1w09A12 LYS 90 HE3 -0.05 0.01 0.03 -0.04 2.99 2.93 1w09A12 SER 91 H -0.16 0.29 -0.51 -0.55 8.46 7.54 1w09A12 SER 91 HA -0.03 -0.02 0.34 -0.75 4.49 4.03 1w09A12 SER 91 HB2 -0.07 0.18 0.14 -0.04 3.95 4.15 1w09A12 SER 91 HB3 0.00 -0.09 0.03 -0.04 3.93 3.84 1w09A12 HIS 92 H -0.20 0.30 -0.74 -0.55 8.41 7.22 1w09A12 HIS 92 HA -0.13 -0.03 0.31 -0.75 4.63 4.03 1w09A12 HIS 92 HB2 -0.09 0.03 0.02 -0.04 3.26 3.18 1w09A12 HIS 92 HB3 -0.08 -0.14 0.03 -0.04 3.20 2.96 1w09A12 HIS 92 HD2 -0.32 -0.04 -0.05 -0.04 6.97 6.51 1w09A12 HIS 92 HE1 -0.13 -0.08 0.01 -0.04 7.75 7.50 1w09A12 GLU 93 H 0.00 0.07 0.05 -0.55 8.60 8.18 1w09A12 GLU 93 HA 0.01 0.27 0.99 -0.75 4.29 4.80 1w09A12 GLU 93 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1w09A12 GLU 93 HB3 -0.00 -0.06 0.21 -0.04 1.99 2.09 1w09A12 GLU 93 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1w09A12 GLU 93 HG3 0.00 0.20 -0.05 -0.04 2.34 2.45 1w09A12 LEU 94 H 0.01 0.27 -0.14 -0.55 8.37 7.97 1w09A12 LEU 94 HA 0.00 0.04 0.17 -0.75 4.35 3.81 1w09A12 LEU 94 HB2 -0.01 0.19 0.32 -0.04 1.64 2.11 1w09A12 LEU 94 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1w09A12 LEU 94 HG -0.00 -0.10 -0.48 -0.04 1.64 1.02 1w09A12 LEU 94 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1w09A12 LEU 94 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81