============================================================================= 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 0.922 4.275 -0.165 -99.200 -91.000 PHE 25 1.000 6.921 -8.222 -0.704 -99.200 -91.000 TRP 42 1.040 -0.326 1.713 5.954 -99.200 -91.000 TRP6 42 1.020 0.843 -0.005 4.835 -99.200 -91.000 PHE 45 1.000 -0.926 7.476 8.321 -99.200 -91.000 TYR 46 0.840 0.959 7.869 4.488 -99.200 -91.000 TYR 49 0.840 1.117 12.735 8.653 -99.200 -91.000 TYR 50 0.840 0.102 13.249 2.981 -99.200 -91.000 PHE 79 1.000 1.123 -2.697 -1.354 -99.200 -91.000 TYR 83 0.840 0.717 -8.638 -0.184 -99.200 -91.000 PHE 86 1.000 4.676 -12.481 -2.068 -99.200 -91.000 HIS 90 0.900 3.842 -17.079 -0.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w09A3 LEU 3 HA -0.00 0.04 0.15 -0.75 4.35 3.79 1w09A3 LEU 3 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1w09A3 LEU 3 HB3 -0.00 0.02 0.15 -0.04 1.64 1.77 1w09A3 LEU 3 HG 0.00 0.05 0.03 -0.04 1.64 1.69 1w09A3 LEU 3 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1w09A3 LEU 3 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1w09A3 LEU 4 H -0.00 0.24 0.08 -0.55 8.37 8.13 1w09A3 LEU 4 HA -0.01 0.06 0.41 -0.75 4.35 4.06 1w09A3 LEU 4 HB2 -0.01 0.10 -0.02 -0.04 1.64 1.67 1w09A3 LEU 4 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 1w09A3 LEU 4 HG -0.01 0.01 0.06 -0.04 1.64 1.66 1w09A3 LEU 4 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1w09A3 LEU 4 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1w09A3 LYS 5 H -0.01 0.32 0.42 -0.55 8.42 8.60 1w09A3 LYS 5 HA -0.01 0.03 0.40 -0.75 4.32 3.98 1w09A3 LYS 5 HB2 -0.00 0.08 0.11 -0.04 1.87 2.01 1w09A3 LYS 5 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1w09A3 LYS 5 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1w09A3 LYS 5 HG3 -0.01 -0.09 0.16 -0.04 1.46 1.49 1w09A3 LYS 5 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1w09A3 LYS 5 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1w09A3 LYS 5 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1w09A3 LYS 5 HE3 -0.00 -0.04 0.13 -0.04 2.99 3.04 1w09A3 ALA 6 H -0.00 0.43 -0.61 -0.55 8.40 7.67 1w09A3 ALA 6 HA 0.00 0.08 0.38 -0.75 4.34 4.05 1w09A3 ALA 6 HB3 0.01 0.04 -0.03 -0.04 1.41 1.38 1w09A3 ASN 7 H -0.01 0.12 -0.40 -0.55 8.53 7.70 1w09A3 ASN 7 HA -0.00 0.16 0.44 -0.75 4.76 4.60 1w09A3 ASN 7 HB2 -0.01 0.07 0.18 -0.04 2.88 3.08 1w09A3 ASN 7 HB3 -0.02 0.01 -0.00 -0.04 2.79 2.74 1w09A3 ASN 7 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1w09A3 ASN 7 HD22 -0.00 -0.01 0.10 -0.04 7.74 7.79 1w09A3 LYS 8 H -0.02 0.51 -0.05 -0.55 8.42 8.30 1w09A3 LYS 8 HA -0.05 0.03 0.41 -0.75 4.32 3.95 1w09A3 LYS 8 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 1w09A3 LYS 8 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1w09A3 LYS 8 HG2 -0.02 0.07 0.15 -0.04 1.46 1.62 1w09A3 LYS 8 HG3 -0.03 0.02 -0.25 -0.04 1.46 1.16 1w09A3 LYS 8 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1w09A3 LYS 8 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1w09A3 LYS 8 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 1w09A3 LYS 8 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1w09A3 ASP 9 H -0.02 0.40 -0.50 -0.55 8.40 7.74 1w09A3 ASP 9 HA -0.02 -0.02 0.45 -0.75 4.63 4.28 1w09A3 ASP 9 HB2 -0.00 0.16 0.27 -0.04 2.71 3.10 1w09A3 ASP 9 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.62 1w09A3 LEU 10 H -0.00 0.53 -0.11 -0.55 8.37 8.24 1w09A3 LEU 10 HA 0.04 0.00 0.44 -0.75 4.35 4.07 1w09A3 LEU 10 HB2 0.07 0.01 0.17 -0.04 1.64 1.84 1w09A3 LEU 10 HB3 0.02 0.14 0.24 -0.04 1.64 2.00 1w09A3 LEU 10 HG 0.21 -0.10 -0.12 -0.04 1.64 1.59 1w09A3 LEU 10 HD13 0.25 -0.01 0.04 -0.04 0.93 1.18 1w09A3 LEU 10 HD23 0.20 0.06 0.03 -0.04 0.89 1.14 1w09A3 ILE 11 H -0.08 0.48 -0.17 -0.55 8.25 7.93 1w09A3 ILE 11 HA -0.39 0.05 0.41 -0.75 4.18 3.50 1w09A3 ILE 11 HB -0.12 0.05 0.17 -0.04 1.89 1.94 1w09A3 ILE 11 HG12 -0.23 -0.01 0.01 -0.04 1.49 1.22 1w09A3 ILE 11 HG13 -0.14 0.14 0.10 -0.04 1.21 1.27 1w09A3 ILE 11 HG23 -0.23 -0.02 -0.05 -0.04 0.93 0.60 1w09A3 ILE 11 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.54 1w09A3 SER 12 H -0.08 0.78 0.00 -0.55 8.46 8.62 1w09A3 SER 12 HA -0.08 -0.02 0.41 -0.75 4.49 4.05 1w09A3 SER 12 HB2 -0.05 0.22 0.19 -0.04 3.95 4.27 1w09A3 SER 12 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 1w09A3 ALA 13 H -0.05 0.75 -0.21 -0.55 8.40 8.34 1w09A3 ALA 13 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 1w09A3 ALA 13 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1w09A3 GLY 14 H -0.08 0.59 -0.18 -0.55 8.43 8.21 1w09A3 GLY 14 HA2 -0.14 0.09 0.33 -0.51 4.01 3.78 1w09A3 GLY 14 HA3 -0.25 0.02 0.46 -0.51 4.01 3.72 1w09A3 LEU 15 H -0.14 0.40 -0.41 -0.55 8.37 7.67 1w09A3 LEU 15 HA -0.09 0.01 0.47 -0.75 4.35 3.99 1w09A3 LEU 15 HB2 -0.10 0.06 0.32 -0.04 1.64 1.89 1w09A3 LEU 15 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.55 1w09A3 LEU 15 HG -0.11 0.00 -0.01 -0.04 1.64 1.48 1w09A3 LEU 15 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 1w09A3 LEU 15 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1w09A3 LYS 16 H -0.07 0.87 0.16 -0.55 8.42 8.82 1w09A3 LYS 16 HA -0.05 -0.03 0.41 -0.75 4.32 3.90 1w09A3 LYS 16 HB2 -0.04 0.08 0.05 -0.04 1.87 1.91 1w09A3 LYS 16 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 1w09A3 LYS 16 HG2 -0.04 -0.07 0.08 -0.04 1.46 1.38 1w09A3 LYS 16 HG3 -0.05 0.28 0.05 -0.04 1.46 1.70 1w09A3 LYS 16 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1w09A3 LYS 16 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 1w09A3 LYS 16 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1w09A3 LYS 16 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1w09A3 GLU 17 H -0.07 0.48 -0.38 -0.55 8.60 8.08 1w09A3 GLU 17 HA -0.05 -0.00 0.36 -0.75 4.29 3.84 1w09A3 GLU 17 HB2 -0.07 0.36 0.21 -0.04 2.09 2.54 1w09A3 GLU 17 HB3 -0.10 0.06 0.06 -0.04 1.99 1.97 1w09A3 GLU 17 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.29 1w09A3 GLU 17 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 1w09A3 PHE 18 H -0.04 0.58 -0.18 -0.55 8.34 8.15 1w09A3 PHE 18 HA -0.25 0.03 0.50 -0.75 4.62 4.15 1w09A3 PHE 18 HB2 -0.31 0.19 0.19 -0.04 3.15 3.17 1w09A3 PHE 18 HB3 -0.16 0.00 0.13 -0.04 3.06 2.99 1w09A3 PHE 18 HD2 -0.14 0.01 -0.01 -0.04 7.28 7.10 1w09A3 PHE 18 HE2 0.14 -0.01 -0.04 -0.04 7.38 7.43 1w09A3 PHE 18 HZ 0.27 -0.02 -0.03 -0.04 7.32 7.50 1w09A3 SER 19 H -0.03 0.82 0.09 -0.55 8.46 8.80 1w09A3 SER 19 HA -0.19 0.02 0.40 -0.75 4.49 3.96 1w09A3 SER 19 HB2 -0.06 0.17 0.13 -0.04 3.95 4.15 1w09A3 SER 19 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.79 1w09A3 VAL 20 H -0.09 0.70 -0.07 -0.55 8.24 8.23 1w09A3 VAL 20 HA -0.08 -0.01 0.39 -0.75 4.13 3.68 1w09A3 VAL 20 HB -0.07 0.13 0.07 -0.04 2.12 2.21 1w09A3 VAL 20 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.81 1w09A3 VAL 20 HG23 -0.05 -0.07 0.06 -0.04 0.95 0.85 1w09A3 LEU 21 H -0.16 0.38 -0.45 -0.55 8.37 7.58 1w09A3 LEU 21 HA -0.18 0.02 0.35 -0.75 4.35 3.80 1w09A3 LEU 21 HB2 -0.25 0.04 0.15 -0.04 1.64 1.54 1w09A3 LEU 21 HB3 -0.29 0.07 0.30 -0.04 1.64 1.67 1w09A3 LEU 21 HG -0.40 -0.03 -0.22 -0.04 1.64 0.94 1w09A3 LEU 21 HD13 -0.55 -0.02 -0.03 -0.04 0.93 0.29 1w09A3 LEU 21 HD23 -1.16 -0.02 -0.05 -0.04 0.89 -0.38 1w09A3 LEU 22 H -0.43 0.78 -0.03 -0.55 8.37 8.14 1w09A3 LEU 22 HA -0.93 0.01 0.41 -0.75 4.35 3.08 1w09A3 LEU 22 HB2 -0.37 0.09 0.13 -0.04 1.64 1.45 1w09A3 LEU 22 HB3 -0.61 -0.09 0.07 -0.04 1.64 0.97 1w09A3 LEU 22 HG -0.99 0.31 0.13 -0.04 1.64 1.05 1w09A3 LEU 22 HD13 -0.66 -0.02 -0.09 -0.04 0.93 0.11 1w09A3 LEU 22 HD23 -1.44 -0.03 0.02 -0.04 0.89 -0.61 1w09A3 ASN 23 H -0.17 0.46 -0.26 -0.55 8.53 8.02 1w09A3 ASN 23 HA 0.07 0.07 0.58 -0.75 4.76 4.73 1w09A3 ASN 23 HB2 0.01 -0.07 0.09 -0.04 2.88 2.87 1w09A3 ASN 23 HB3 -0.05 0.11 0.11 -0.04 2.79 2.92 1w09A3 ASN 23 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1w09A3 ASN 23 HD22 -0.00 -0.04 -0.08 -0.04 7.74 7.58 1w09A3 GLN 24 H -0.11 0.32 -0.39 -0.55 8.47 7.75 1w09A3 GLN 24 HA -0.02 0.09 0.86 -0.75 4.36 4.54 1w09A3 GLN 24 HB2 -0.03 -0.13 0.16 -0.04 2.15 2.11 1w09A3 GLN 24 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 1w09A3 GLN 24 HG2 -0.08 -0.08 -0.25 -0.04 2.40 1.95 1w09A3 GLN 24 HG3 -0.11 0.11 -0.09 -0.04 2.39 2.26 1w09A3 GLN 24 HE21 -0.07 0.02 -0.04 -0.04 6.97 6.84 1w09A3 GLN 24 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 1w09A3 GLN 25 H -0.16 0.20 -0.50 -0.55 8.47 7.47 1w09A3 GLN 25 HA -0.09 0.02 0.44 -0.75 4.36 3.98 1w09A3 GLN 25 HB2 -0.15 0.18 0.15 -0.04 2.15 2.29 1w09A3 GLN 25 HB3 -0.20 -0.05 0.13 -0.04 2.02 1.86 1w09A3 GLN 25 HG2 0.03 0.04 -0.05 -0.04 2.40 2.38 1w09A3 GLN 25 HG3 0.28 -0.10 0.03 -0.04 2.39 2.56 1w09A3 GLN 25 HE21 0.26 -0.05 -0.01 -0.04 6.97 7.12 1w09A3 GLN 25 HE22 0.27 0.02 -0.02 -0.04 7.69 7.92 1w09A3 VAL 26 H -0.18 0.37 -1.06 -0.55 8.24 6.81 1w09A3 VAL 26 HA -0.10 -0.08 0.26 -0.75 4.13 3.46 1w09A3 VAL 26 HB -0.04 0.03 -0.07 -0.04 2.12 2.00 1w09A3 VAL 26 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 1w09A3 VAL 26 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 1w09A3 PHE 27 H 0.16 0.10 -0.01 -0.55 8.34 8.04 1w09A3 PHE 27 HA 0.24 0.24 0.94 -0.75 4.62 5.29 1w09A3 PHE 27 HB2 0.03 -0.04 0.17 -0.04 3.15 3.27 1w09A3 PHE 27 HB3 0.21 -0.00 0.02 -0.04 3.06 3.24 1w09A3 PHE 27 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1w09A3 PHE 27 HE2 0.13 0.04 -0.09 -0.04 7.38 7.41 1w09A3 PHE 27 HZ 0.06 0.09 -0.06 -0.04 7.32 7.37 1w09A3 ASN 28 H 0.20 0.39 0.02 -0.55 8.53 8.59 1w09A3 ASN 28 HA 0.19 0.05 0.68 -0.75 4.76 4.93 1w09A3 ASN 28 HB2 0.10 -0.05 -0.22 -0.04 2.88 2.67 1w09A3 ASN 28 HB3 0.09 0.14 -0.12 -0.04 2.79 2.86 1w09A3 ASN 28 HD21 0.09 -0.07 -0.20 -0.04 7.03 6.81 1w09A3 ASN 28 HD22 0.09 -0.03 -0.03 -0.04 7.74 7.72 1w09A3 ASP 29 H 0.12 0.08 0.06 -0.55 8.40 8.12 1w09A3 ASP 29 HA 0.05 -0.08 0.10 -0.75 4.63 3.94 1w09A3 ASP 29 HB2 0.08 0.00 0.12 -0.04 2.71 2.87 1w09A3 ASP 29 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 1w09A3 PRO 30 HA 0.02 -0.04 0.38 -0.51 4.44 4.29 1w09A3 PRO 30 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1w09A3 PRO 30 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 1w09A3 PRO 30 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1w09A3 PRO 30 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 1w09A3 PRO 30 HD2 0.03 0.15 0.31 -0.04 3.68 4.12 1w09A3 PRO 30 HD3 0.02 0.04 0.19 -0.04 3.65 3.86 1w09A3 LEU 31 H -0.03 0.07 0.12 -0.55 8.37 7.99 1w09A3 LEU 31 HA 0.03 0.19 0.61 -0.75 4.35 4.43 1w09A3 LEU 31 HB2 -0.22 -0.08 0.11 -0.04 1.64 1.41 1w09A3 LEU 31 HB3 -0.26 0.10 -0.09 -0.04 1.64 1.35 1w09A3 LEU 31 HG -0.17 -0.08 -0.17 -0.04 1.64 1.17 1w09A3 LEU 31 HD13 -1.52 0.01 -0.05 -0.04 0.93 -0.67 1w09A3 LEU 31 HD23 0.09 0.00 -0.01 -0.04 0.89 0.93 1w09A3 VAL 32 H 0.12 0.19 0.18 -0.55 8.24 8.18 1w09A3 VAL 32 HA 0.03 0.04 0.55 -0.75 4.13 4.00 1w09A3 VAL 32 HB 0.06 0.08 0.09 -0.04 2.12 2.32 1w09A3 VAL 32 HG13 0.26 0.02 0.02 -0.04 0.97 1.23 1w09A3 VAL 32 HG23 0.01 -0.04 -0.01 -0.04 0.95 0.87 1w09A3 SER 33 H 0.02 0.06 0.17 -0.55 8.46 8.16 1w09A3 SER 33 HA -0.01 0.26 0.55 -0.75 4.49 4.54 1w09A3 SER 33 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.96 1w09A3 SER 33 HB3 -0.00 -0.11 0.21 -0.04 3.93 3.98 1w09A3 GLU 34 H 0.01 0.22 0.18 -0.55 8.60 8.46 1w09A3 GLU 34 HA 0.10 0.20 0.46 -0.75 4.29 4.29 1w09A3 GLU 34 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 1w09A3 GLU 34 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1w09A3 GLU 34 HG2 0.07 0.06 -0.00 -0.04 2.34 2.43 1w09A3 GLU 34 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1w09A3 GLU 35 H 0.00 0.12 -0.00 -0.55 8.60 8.17 1w09A3 GLU 35 HA -0.01 0.15 0.46 -0.75 4.29 4.14 1w09A3 GLU 35 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1w09A3 GLU 35 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 1w09A3 GLU 35 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 1w09A3 GLU 35 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 1w09A3 ASP 36 H -0.00 0.02 -0.34 -0.55 8.40 7.52 1w09A3 ASP 36 HA -0.04 0.10 0.43 -0.75 4.63 4.37 1w09A3 ASP 36 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1w09A3 ASP 36 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 1w09A3 MET 37 H -0.00 0.35 -0.37 -0.55 8.47 7.90 1w09A3 MET 37 HA -0.15 0.07 0.44 -0.75 4.52 4.12 1w09A3 MET 37 HB2 0.05 0.24 0.09 -0.04 2.15 2.49 1w09A3 MET 37 HB3 -0.07 0.05 0.07 -0.04 2.03 2.03 1w09A3 MET 37 HG2 -0.90 0.02 -0.02 -0.04 2.63 1.69 1w09A3 MET 37 HG3 -0.36 -0.07 -0.00 -0.04 2.56 2.09 1w09A3 MET 37 HE3 -0.06 0.01 0.01 -0.04 2.10 2.03 1w09A3 VAL 38 H -0.03 0.48 -0.21 -0.55 8.24 7.93 1w09A3 VAL 38 HA -0.02 0.03 0.39 -0.75 4.13 3.77 1w09A3 VAL 38 HB -0.01 0.11 0.19 -0.04 2.12 2.37 1w09A3 VAL 38 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1w09A3 VAL 38 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.90 1w09A3 THR 39 H -0.05 0.46 -0.27 -0.55 8.28 7.87 1w09A3 THR 39 HA -0.04 0.01 0.41 -0.75 4.39 4.01 1w09A3 THR 39 HB -0.09 0.03 -0.02 -0.04 4.32 4.20 1w09A3 THR 39 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1w09A3 VAL 40 H -0.17 0.47 -0.19 -0.55 8.24 7.81 1w09A3 VAL 40 HA -0.44 -0.00 0.39 -0.75 4.13 3.33 1w09A3 VAL 40 HB -0.40 0.13 0.19 -0.04 2.12 2.00 1w09A3 VAL 40 HG13 -1.26 -0.01 -0.02 -0.04 0.97 -0.37 1w09A3 VAL 40 HG23 -0.24 -0.03 0.07 -0.04 0.95 0.71 1w09A3 VAL 41 H -0.11 0.69 -0.11 -0.55 8.24 8.15 1w09A3 VAL 41 HA 0.42 0.03 0.47 -0.75 4.13 4.30 1w09A3 VAL 41 HB 0.15 0.08 0.11 -0.04 2.12 2.42 1w09A3 VAL 41 HG13 0.52 -0.02 -0.02 -0.04 0.97 1.40 1w09A3 VAL 41 HG23 0.28 -0.01 -0.01 -0.04 0.95 1.17 1w09A3 GLU 42 H 0.02 0.72 -0.08 -0.55 8.60 8.71 1w09A3 GLU 42 HA 0.10 -0.01 0.40 -0.75 4.29 4.03 1w09A3 GLU 42 HB2 0.01 0.21 0.24 -0.04 2.09 2.51 1w09A3 GLU 42 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 1w09A3 GLU 42 HG2 0.06 -0.04 0.06 -0.04 2.34 2.38 1w09A3 GLU 42 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1w09A3 ASP 43 H -0.04 0.67 -0.17 -0.55 8.40 8.31 1w09A3 ASP 43 HA 0.05 0.01 0.51 -0.75 4.63 4.45 1w09A3 ASP 43 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.63 1w09A3 ASP 43 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.69 1w09A3 TRP 44 H 0.12 0.49 -0.15 -0.55 7.97 7.89 1w09A3 TRP 44 HA 0.09 0.01 0.42 -0.75 4.62 4.38 1w09A3 TRP 44 HB2 0.18 0.10 0.28 -0.04 3.23 3.75 1w09A3 TRP 44 HB3 0.17 -0.04 -0.01 -0.04 3.23 3.31 1w09A3 TRP 44 HD1 -0.22 -0.06 -0.00 -0.04 7.22 6.89 1w09A3 TRP 44 HE1 -0.13 -0.02 -0.01 -0.04 10.20 9.99 1w09A3 TRP 44 HE3 0.34 -0.03 -0.05 -0.04 7.59 7.81 1w09A3 TRP 44 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.35 1w09A3 TRP 44 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.04 1w09A3 TRP 44 HH2 -0.03 0.06 -0.04 -0.04 7.19 7.14 1w09A3 MET 45 H 0.28 0.70 -0.16 -0.55 8.47 8.74 1w09A3 MET 45 HA 0.07 0.04 0.49 -0.75 4.52 4.36 1w09A3 MET 45 HB2 0.14 0.11 0.14 -0.04 2.15 2.50 1w09A3 MET 45 HB3 0.11 -0.07 0.02 -0.04 2.03 2.04 1w09A3 MET 45 HG2 0.17 -0.05 -0.00 -0.04 2.63 2.70 1w09A3 MET 45 HG3 0.31 0.26 -0.01 -0.04 2.56 3.08 1w09A3 MET 45 HE3 0.14 -0.00 -0.08 -0.04 2.10 2.12 1w09A3 ASN 46 H 0.12 0.52 -0.11 -0.55 8.53 8.52 1w09A3 ASN 46 HA 0.06 0.02 0.53 -0.75 4.76 4.62 1w09A3 ASN 46 HB2 0.08 0.16 0.23 -0.04 2.88 3.30 1w09A3 ASN 46 HB3 0.06 -0.04 0.01 -0.04 2.79 2.78 1w09A3 ASN 46 HD21 0.07 0.30 0.14 -0.04 7.03 7.50 1w09A3 ASN 46 HD22 0.05 -0.06 0.02 -0.04 7.74 7.71 1w09A3 PHE 47 H 0.20 0.65 -0.16 -0.55 8.34 8.48 1w09A3 PHE 47 HA -0.02 0.00 0.44 -0.75 4.62 4.28 1w09A3 PHE 47 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.09 1w09A3 PHE 47 HB3 -0.04 0.34 0.23 -0.04 3.06 3.55 1w09A3 PHE 47 HD2 -0.27 0.05 0.07 -0.04 7.28 7.08 1w09A3 PHE 47 HE2 -0.81 -0.01 -0.03 -0.04 7.38 6.49 1w09A3 PHE 47 HZ -0.31 -0.01 -0.05 -0.04 7.32 6.91 1w09A3 TYR 48 H -0.24 0.48 -0.24 -0.55 8.29 7.74 1w09A3 TYR 48 HA -1.25 0.04 0.45 -0.75 4.56 3.05 1w09A3 TYR 48 HB2 -0.32 0.14 0.21 -0.04 3.06 3.04 1w09A3 TYR 48 HB3 -0.32 -0.05 -0.03 -0.04 2.98 2.54 1w09A3 TYR 48 HD2 -0.93 -0.01 -0.00 -0.04 7.15 6.17 1w09A3 TYR 48 HE2 -0.41 -0.02 -0.02 -0.04 6.85 6.36 1w09A3 ILE 49 H -0.02 0.52 -0.17 -0.55 8.25 8.03 1w09A3 ILE 49 HA 0.16 0.01 0.38 -0.75 4.18 3.98 1w09A3 ILE 49 HB 0.05 0.26 0.25 -0.04 1.89 2.41 1w09A3 ILE 49 HG12 0.05 -0.02 0.05 -0.04 1.49 1.53 1w09A3 ILE 49 HG13 0.06 -0.02 0.06 -0.04 1.21 1.27 1w09A3 ILE 49 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1w09A3 ILE 49 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 1w09A3 ASN 50 H -0.02 0.59 -0.13 -0.55 8.53 8.42 1w09A3 ASN 50 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 1w09A3 ASN 50 HB2 0.01 0.12 0.15 -0.04 2.88 3.12 1w09A3 ASN 50 HB3 -0.00 0.08 0.02 -0.04 2.79 2.85 1w09A3 ASN 50 HD21 0.01 0.04 -0.05 -0.04 7.03 6.98 1w09A3 ASN 50 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1w09A3 TYR 51 H -0.13 0.37 -0.44 -0.55 8.29 7.53 1w09A3 TYR 51 HA -0.16 -0.02 0.39 -0.75 4.56 4.01 1w09A3 TYR 51 HB2 -0.66 0.22 0.19 -0.04 3.06 2.77 1w09A3 TYR 51 HB3 -0.83 0.15 0.24 -0.04 2.98 2.49 1w09A3 TYR 51 HD2 -0.22 0.02 -0.29 -0.04 7.15 6.62 1w09A3 TYR 51 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.82 1w09A3 TYR 52 H -0.15 0.70 -0.13 -0.55 8.29 8.15 1w09A3 TYR 52 HA 0.12 0.05 0.48 -0.75 4.56 4.46 1w09A3 TYR 52 HB2 -0.00 0.10 0.09 -0.04 3.06 3.21 1w09A3 TYR 52 HB3 -0.00 -0.08 -0.03 -0.04 2.98 2.82 1w09A3 TYR 52 HD2 -0.03 -0.03 -0.14 -0.04 7.15 6.91 1w09A3 TYR 52 HE2 -0.29 0.00 -0.07 -0.04 6.85 6.46 1w09A3 ARG 53 H 0.09 0.47 -0.19 -0.55 8.46 8.28 1w09A3 ARG 53 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 1w09A3 ARG 53 HB2 0.02 0.06 -0.01 -0.04 1.90 1.93 1w09A3 ARG 53 HB3 0.03 -0.09 0.07 -0.04 1.80 1.76 1w09A3 ARG 53 HG2 0.06 -0.05 0.04 -0.04 1.67 1.67 1w09A3 ARG 53 HG3 0.03 0.11 0.28 -0.04 1.67 2.05 1w09A3 ARG 53 HD2 0.03 -0.05 -0.16 -0.04 3.22 2.99 1w09A3 ARG 53 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1w09A3 GLN 54 H 0.01 0.34 -0.45 -0.55 8.47 7.83 1w09A3 GLN 54 HA -0.01 0.09 0.71 -0.75 4.36 4.40 1w09A3 GLN 54 HB2 -0.08 0.15 0.09 -0.04 2.15 2.27 1w09A3 GLN 54 HB3 -0.07 -0.05 0.06 -0.04 2.02 1.92 1w09A3 GLN 54 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 1w09A3 GLN 54 HG3 -0.02 -0.03 -0.09 -0.04 2.39 2.21 1w09A3 GLN 54 HE21 -0.05 0.35 0.00 -0.04 6.97 7.24 1w09A3 GLN 54 HE22 -0.05 -0.08 -0.07 -0.04 7.69 7.45 1w09A3 GLN 55 H 0.07 0.22 -0.37 -0.55 8.47 7.85 1w09A3 GLN 55 HA 0.03 0.15 0.84 -0.75 4.36 4.63 1w09A3 GLN 55 HB2 0.23 0.03 0.19 -0.04 2.15 2.56 1w09A3 GLN 55 HB3 0.14 -0.10 0.21 -0.04 2.02 2.23 1w09A3 GLN 55 HG2 -0.07 -0.02 -0.20 -0.04 2.40 2.06 1w09A3 GLN 55 HG3 -0.02 0.14 0.02 -0.04 2.39 2.49 1w09A3 GLN 55 HE21 -0.44 0.03 -0.02 -0.04 6.97 6.50 1w09A3 GLN 55 HE22 0.08 -0.05 -0.01 -0.04 7.69 7.67 1w09A3 VAL 56 H 0.03 0.24 -0.42 -0.55 8.24 7.54 1w09A3 VAL 56 HA 0.03 0.13 0.96 -0.75 4.13 4.49 1w09A3 VAL 56 HB 0.02 -0.03 -0.09 -0.04 2.12 1.98 1w09A3 VAL 56 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 1w09A3 VAL 56 HG23 0.05 0.03 -0.09 -0.04 0.95 0.89 1w09A3 THR 57 H 0.01 0.10 0.15 -0.55 8.28 7.99 1w09A3 THR 57 HA 0.01 0.27 0.90 -0.75 4.39 4.81 1w09A3 THR 57 HB 0.00 -0.03 0.00 -0.04 4.32 4.25 1w09A3 THR 57 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1w09A3 GLY 58 H 0.00 0.14 0.16 -0.55 8.43 8.18 1w09A3 GLY 58 HA2 -0.00 0.06 0.71 -0.51 4.01 4.28 1w09A3 GLY 58 HA3 0.00 0.02 0.36 -0.51 4.01 3.87 1w09A3 GLU 59 H -0.00 0.05 0.20 -0.55 8.60 8.31 1w09A3 GLU 59 HA 0.00 0.21 0.53 -0.75 4.29 4.28 1w09A3 GLU 59 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.23 1w09A3 GLU 59 HB3 -0.00 -0.17 0.12 -0.04 1.99 1.90 1w09A3 GLU 59 HG2 -0.00 0.09 0.11 -0.04 2.34 2.50 1w09A3 GLU 59 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 1w09A3 PRO 60 HA 0.00 0.18 0.40 -0.51 4.44 4.51 1w09A3 PRO 60 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1w09A3 PRO 60 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 1w09A3 PRO 60 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 1w09A3 PRO 60 HG3 0.00 0.11 0.10 -0.04 2.03 2.19 1w09A3 PRO 60 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1w09A3 PRO 60 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 1w09A3 GLN 61 H 0.00 0.11 -0.20 -0.55 8.47 7.84 1w09A3 GLN 61 HA 0.00 0.14 0.44 -0.75 4.36 4.18 1w09A3 GLN 61 HB2 -0.00 0.06 0.00 -0.04 2.15 2.17 1w09A3 GLN 61 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1w09A3 GLN 61 HG2 -0.00 0.07 0.04 -0.04 2.40 2.47 1w09A3 GLN 61 HG3 -0.00 -0.24 0.04 -0.04 2.39 2.15 1w09A3 GLN 61 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1w09A3 GLN 61 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1w09A3 GLU 62 H -0.00 0.09 -0.22 -0.55 8.60 7.92 1w09A3 GLU 62 HA -0.01 0.07 0.43 -0.75 4.29 4.04 1w09A3 GLU 62 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1w09A3 GLU 62 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1w09A3 GLU 62 HG2 -0.00 -0.20 0.13 -0.04 2.34 2.23 1w09A3 GLU 62 HG3 -0.00 0.19 0.07 -0.04 2.34 2.56 1w09A3 ARG 63 H 0.00 0.34 -0.23 -0.55 8.46 8.02 1w09A3 ARG 63 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1w09A3 ARG 63 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1w09A3 ARG 63 HB3 0.01 0.10 0.01 -0.04 1.80 1.88 1w09A3 ARG 63 HG2 0.01 0.01 -0.14 -0.04 1.67 1.51 1w09A3 ARG 63 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 1w09A3 ARG 63 HD2 0.01 0.02 -0.08 -0.04 3.22 3.12 1w09A3 ARG 63 HD3 0.01 -0.03 -0.32 -0.04 3.22 2.85 1w09A3 ASP 64 H 0.00 0.48 -0.23 -0.55 8.40 8.11 1w09A3 ASP 64 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1w09A3 ASP 64 HB2 0.00 0.13 0.20 -0.04 2.71 3.01 1w09A3 ASP 64 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 1w09A3 LYS 65 H -0.00 0.49 -0.20 -0.55 8.42 8.15 1w09A3 LYS 65 HA -0.01 -0.00 0.46 -0.75 4.32 4.02 1w09A3 LYS 65 HB2 -0.01 0.02 0.13 -0.04 1.87 1.98 1w09A3 LYS 65 HB3 -0.01 0.11 0.16 -0.04 1.79 2.01 1w09A3 LYS 65 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1w09A3 LYS 65 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1w09A3 LYS 65 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1w09A3 LYS 65 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1w09A3 LYS 65 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1w09A3 LYS 65 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1w09A3 ALA 66 H -0.01 0.53 -0.31 -0.55 8.40 8.06 1w09A3 ALA 66 HA -0.05 0.01 0.51 -0.75 4.34 4.06 1w09A3 ALA 66 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 1w09A3 LEU 67 H 0.00 0.46 -0.15 -0.55 8.37 8.14 1w09A3 LEU 67 HA 0.03 0.07 0.46 -0.75 4.35 4.15 1w09A3 LEU 67 HB2 0.02 0.09 0.20 -0.04 1.64 1.91 1w09A3 LEU 67 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 1w09A3 LEU 67 HG 0.07 0.02 -0.01 -0.04 1.64 1.67 1w09A3 LEU 67 HD13 0.05 0.05 -0.18 -0.04 0.93 0.81 1w09A3 LEU 67 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1w09A3 GLN 68 H 0.00 0.54 -0.12 -0.55 8.47 8.34 1w09A3 GLN 68 HA 0.01 0.06 0.52 -0.75 4.36 4.20 1w09A3 GLN 68 HB2 0.00 -0.04 0.06 -0.04 2.15 2.14 1w09A3 GLN 68 HB3 0.00 0.06 0.11 -0.04 2.02 2.16 1w09A3 GLN 68 HG2 -0.01 0.12 0.28 -0.04 2.40 2.75 1w09A3 GLN 68 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.33 1w09A3 GLN 68 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1w09A3 GLN 68 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1w09A3 GLU 69 H -0.02 0.52 -0.10 -0.55 8.60 8.46 1w09A3 GLU 69 HA -0.01 0.01 0.41 -0.75 4.29 3.94 1w09A3 GLU 69 HB2 -0.03 0.12 0.18 -0.04 2.09 2.33 1w09A3 GLU 69 HB3 -0.05 0.08 0.09 -0.04 1.99 2.07 1w09A3 GLU 69 HG2 -0.03 -0.06 0.09 -0.04 2.34 2.30 1w09A3 GLU 69 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1w09A3 LEU 70 H -0.04 0.36 -0.51 -0.55 8.37 7.64 1w09A3 LEU 70 HA -0.10 0.01 0.42 -0.75 4.35 3.93 1w09A3 LEU 70 HB2 -0.03 0.14 0.26 -0.04 1.64 1.97 1w09A3 LEU 70 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 1w09A3 LEU 70 HG -0.34 -0.00 -0.03 -0.04 1.64 1.23 1w09A3 LEU 70 HD13 -0.62 -0.02 -0.03 -0.04 0.93 0.22 1w09A3 LEU 70 HD23 -0.25 -0.05 0.01 -0.04 0.89 0.56 1w09A3 ARG 71 H 0.01 0.54 -0.14 -0.55 8.46 8.32 1w09A3 ARG 71 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1w09A3 ARG 71 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 1w09A3 ARG 71 HB3 0.02 0.11 0.20 -0.04 1.80 2.09 1w09A3 ARG 71 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 1w09A3 ARG 71 HG3 0.04 -0.06 0.01 -0.04 1.67 1.61 1w09A3 ARG 71 HD2 0.04 -0.02 0.01 -0.04 3.22 3.20 1w09A3 ARG 71 HD3 0.04 0.00 0.04 -0.04 3.22 3.27 1w09A3 GLN 72 H 0.01 0.54 -0.18 -0.55 8.47 8.30 1w09A3 GLN 72 HA 0.03 0.02 0.46 -0.75 4.36 4.12 1w09A3 GLN 72 HB2 0.01 0.10 0.12 -0.04 2.15 2.33 1w09A3 GLN 72 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 1w09A3 GLN 72 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1w09A3 GLN 72 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1w09A3 GLN 72 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1w09A3 GLN 72 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1w09A3 GLU 73 H 0.00 0.50 -0.29 -0.55 8.60 8.27 1w09A3 GLU 73 HA 0.01 -0.03 0.43 -0.75 4.29 3.95 1w09A3 GLU 73 HB2 -0.04 0.17 0.18 -0.04 2.09 2.36 1w09A3 GLU 73 HB3 -0.04 0.12 0.22 -0.04 1.99 2.26 1w09A3 GLU 73 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.21 1w09A3 GLU 73 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.21 1w09A3 LEU 74 H 0.03 0.69 -0.12 -0.55 8.37 8.42 1w09A3 LEU 74 HA 0.18 0.01 0.47 -0.75 4.35 4.26 1w09A3 LEU 74 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 1w09A3 LEU 74 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 1w09A3 LEU 74 HG -0.06 0.00 0.02 -0.04 1.64 1.55 1w09A3 LEU 74 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1w09A3 LEU 74 HD23 -0.38 -0.02 0.00 -0.04 0.89 0.46 1w09A3 ASN 75 H 0.07 0.55 -0.10 -0.55 8.53 8.51 1w09A3 ASN 75 HA 0.10 -0.01 0.36 -0.75 4.76 4.46 1w09A3 ASN 75 HB2 0.05 0.11 0.25 -0.04 2.88 3.26 1w09A3 ASN 75 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 1w09A3 ASN 75 HD21 0.05 0.28 -0.00 -0.04 7.03 7.32 1w09A3 ASN 75 HD22 0.05 -0.06 -0.00 -0.04 7.74 7.68 1w09A3 THR 76 H 0.07 0.45 -0.38 -0.55 8.28 7.88 1w09A3 THR 76 HA 0.06 0.06 0.62 -0.75 4.39 4.37 1w09A3 THR 76 HB 0.04 0.06 0.13 -0.04 4.32 4.51 1w09A3 THR 76 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 1w09A3 LEU 77 H 0.10 0.65 0.10 -0.55 8.37 8.68 1w09A3 LEU 77 HA 0.06 -0.01 0.41 -0.75 4.35 4.05 1w09A3 LEU 77 HB2 0.19 0.24 0.27 -0.04 1.64 2.31 1w09A3 LEU 77 HB3 0.23 -0.04 -0.03 -0.04 1.64 1.76 1w09A3 LEU 77 HG 0.05 -0.02 0.08 -0.04 1.64 1.71 1w09A3 LEU 77 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.97 1w09A3 LEU 77 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1w09A3 ALA 78 H 0.21 0.76 -0.24 -0.55 8.40 8.59 1w09A3 ALA 78 HA 0.22 0.01 0.52 -0.75 4.34 4.32 1w09A3 ALA 78 HB3 0.31 0.03 0.02 -0.04 1.41 1.73 1w09A3 ASN 79 H 0.11 0.32 -0.36 -0.55 8.53 8.07 1w09A3 ASN 79 HA 0.08 -0.05 0.39 -0.75 4.76 4.43 1w09A3 ASN 79 HB2 0.07 0.18 0.31 -0.04 2.88 3.40 1w09A3 ASN 79 HB3 0.06 0.02 0.10 -0.04 2.79 2.93 1w09A3 ASN 79 HD21 0.05 0.15 0.09 -0.04 7.03 7.28 1w09A3 ASN 79 HD22 0.04 -0.07 0.03 -0.04 7.74 7.70 1w09A3 PRO 80 HA 0.07 0.02 0.43 -0.51 4.44 4.45 1w09A3 PRO 80 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 1w09A3 PRO 80 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1w09A3 PRO 80 HG2 0.06 0.18 0.11 -0.04 2.03 2.33 1w09A3 PRO 80 HG3 0.04 -0.02 0.07 -0.04 2.03 2.07 1w09A3 PRO 80 HD2 0.09 0.04 -0.61 -0.04 3.68 3.16 1w09A3 PRO 80 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 1w09A3 PHE 81 H 0.20 0.34 -0.28 -0.55 8.34 8.04 1w09A3 PHE 81 HA 0.04 0.07 0.44 -0.75 4.62 4.41 1w09A3 PHE 81 HB2 -0.09 0.06 0.14 -0.04 3.15 3.22 1w09A3 PHE 81 HB3 0.00 0.10 0.22 -0.04 3.06 3.34 1w09A3 PHE 81 HD2 0.07 -0.01 0.05 -0.04 7.28 7.35 1w09A3 PHE 81 HE2 0.11 0.02 0.00 -0.04 7.38 7.47 1w09A3 PHE 81 HZ -0.12 0.03 -0.01 -0.04 7.32 7.19 1w09A3 LEU 82 H 0.07 0.66 0.01 -0.55 8.37 8.56 1w09A3 LEU 82 HA -0.28 0.00 0.37 -0.75 4.35 3.69 1w09A3 LEU 82 HB2 0.02 0.16 0.12 -0.04 1.64 1.91 1w09A3 LEU 82 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 1w09A3 LEU 82 HG 0.03 0.09 0.07 -0.04 1.64 1.79 1w09A3 LEU 82 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1w09A3 LEU 82 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 1w09A3 ALA 83 H 0.04 0.37 -0.41 -0.55 8.40 7.86 1w09A3 ALA 83 HA 0.03 -0.00 0.46 -0.75 4.34 4.08 1w09A3 ALA 83 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 1w09A3 LYS 84 H 0.09 0.55 -0.08 -0.55 8.42 8.42 1w09A3 LYS 84 HA 0.07 -0.01 0.42 -0.75 4.32 4.05 1w09A3 LYS 84 HB2 0.19 0.18 0.27 -0.04 1.87 2.47 1w09A3 LYS 84 HB3 0.20 0.01 -0.01 -0.04 1.79 1.95 1w09A3 LYS 84 HG2 0.07 -0.03 0.07 -0.04 1.46 1.52 1w09A3 LYS 84 HG3 0.10 0.02 0.03 -0.04 1.46 1.56 1w09A3 LYS 84 HD2 0.00 -0.06 0.09 -0.04 1.69 1.69 1w09A3 LYS 84 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1w09A3 LYS 84 HE2 -0.15 -0.03 -0.00 -0.04 2.99 2.77 1w09A3 LYS 84 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1w09A3 TYR 85 H 0.12 0.54 -0.22 -0.55 8.29 8.18 1w09A3 TYR 85 HA 0.22 0.08 0.50 -0.75 4.56 4.61 1w09A3 TYR 85 HB2 -0.29 0.13 0.09 -0.04 3.06 2.95 1w09A3 TYR 85 HB3 -0.10 -0.02 -0.01 -0.04 2.98 2.81 1w09A3 TYR 85 HD2 0.18 -0.03 -0.08 -0.04 7.15 7.18 1w09A3 TYR 85 HE2 0.26 0.07 -0.07 -0.04 6.85 7.07 1w09A3 ARG 86 H 0.08 0.52 -0.17 -0.55 8.46 8.34 1w09A3 ARG 86 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 1w09A3 ARG 86 HB2 0.03 0.20 0.31 -0.04 1.90 2.40 1w09A3 ARG 86 HB3 0.02 -0.01 0.04 -0.04 1.80 1.82 1w09A3 ARG 86 HG2 0.02 -0.07 0.08 -0.04 1.67 1.66 1w09A3 ARG 86 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 1w09A3 ARG 86 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1w09A3 ARG 86 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1w09A3 ASP 87 H 0.06 0.64 -0.13 -0.55 8.40 8.42 1w09A3 ASP 87 HA 0.02 0.02 0.51 -0.75 4.63 4.43 1w09A3 ASP 87 HB2 0.05 0.15 0.15 -0.04 2.71 3.02 1w09A3 ASP 87 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 1w09A3 PHE 88 H 0.13 0.33 -0.35 -0.55 8.34 7.90 1w09A3 PHE 88 HA -0.06 0.04 0.44 -0.75 4.62 4.28 1w09A3 PHE 88 HB2 -0.11 0.15 0.14 -0.04 3.15 3.30 1w09A3 PHE 88 HB3 -0.31 0.05 0.16 -0.04 3.06 2.91 1w09A3 PHE 88 HD2 -0.27 0.01 -0.01 -0.04 7.28 6.97 1w09A3 PHE 88 HE2 0.16 -0.02 -0.04 -0.04 7.38 7.45 1w09A3 PHE 88 HZ 0.21 -0.01 -0.08 -0.04 7.32 7.41 1w09A3 LEU 89 H -0.08 0.40 -0.32 -0.55 8.37 7.83 1w09A3 LEU 89 HA -0.36 0.08 0.56 -0.75 4.35 3.87 1w09A3 LEU 89 HB2 -0.09 0.14 0.24 -0.04 1.64 1.88 1w09A3 LEU 89 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 1w09A3 LEU 89 HG -0.07 -0.20 -0.00 -0.04 1.64 1.32 1w09A3 LEU 89 HD13 -0.17 0.00 0.03 -0.04 0.93 0.75 1w09A3 LEU 89 HD23 -0.47 0.03 -0.06 -0.04 0.89 0.35 1w09A3 LYS 90 H -0.04 0.45 -0.02 -0.55 8.42 8.25 1w09A3 LYS 90 HA -0.03 0.06 0.53 -0.75 4.32 4.13 1w09A3 LYS 90 HB2 -0.01 0.15 0.22 -0.04 1.87 2.19 1w09A3 LYS 90 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1w09A3 LYS 90 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1w09A3 LYS 90 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.39 1w09A3 LYS 90 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 1w09A3 LYS 90 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1w09A3 LYS 90 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1w09A3 LYS 90 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1w09A3 SER 91 H -0.01 0.52 -0.13 -0.55 8.46 8.30 1w09A3 SER 91 HA -0.01 0.04 0.48 -0.75 4.49 4.24 1w09A3 SER 91 HB2 0.06 0.08 0.08 -0.04 3.95 4.12 1w09A3 SER 91 HB3 0.02 -0.11 0.10 -0.04 3.93 3.90 1w09A3 HIS 92 H -0.03 0.11 -0.76 -0.55 8.41 7.19 1w09A3 HIS 92 HA -0.16 -0.06 0.37 -0.75 4.63 4.03 1w09A3 HIS 92 HB2 -0.39 0.32 0.21 -0.04 3.26 3.36 1w09A3 HIS 92 HB3 -0.20 -0.06 0.11 -0.04 3.20 3.01 1w09A3 HIS 92 HD2 -0.14 -0.07 -0.10 -0.04 6.97 6.62 1w09A3 HIS 92 HE1 -0.09 -0.02 -0.07 -0.04 7.75 7.54 1w09A3 GLU 93 H -0.24 0.17 0.22 -0.55 8.60 8.20 1w09A3 GLU 93 HA -0.07 0.13 0.93 -0.75 4.29 4.53 1w09A3 GLU 93 HB2 -0.07 0.09 0.15 -0.04 2.09 2.22 1w09A3 GLU 93 HB3 -0.06 -0.04 0.07 -0.04 1.99 1.92 1w09A3 GLU 93 HG2 -0.04 0.10 -0.06 -0.04 2.34 2.30 1w09A3 GLU 93 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.22 1w09A3 LEU 94 H -0.06 0.16 -0.02 -0.55 8.37 7.91 1w09A3 LEU 94 HA -0.10 0.13 0.28 -0.75 4.35 3.90 1w09A3 LEU 94 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1w09A3 LEU 94 HB3 -0.02 0.02 0.04 -0.04 1.64 1.65 1w09A3 LEU 94 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1w09A3 LEU 94 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1w09A3 LEU 94 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88