============================================================================= 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 10 1.000 73.434 16.851 11.898 -99.200 -91.000 PHE 19 1.000 77.053 18.976 16.486 -99.200 -91.000 PHE 34 1.000 79.173 17.081 28.189 -99.200 -91.000 PHE 42 1.000 86.809 20.941 16.592 -99.200 -91.000 PHE 64 1.000 108.984 14.786 8.861 -99.200 -91.000 TYR 70 0.840 102.064 19.434 19.338 -99.200 -91.000 HIS 72 0.900 96.554 9.534 18.813 -99.200 -91.000 PHE 88 1.000 89.763 10.498 4.873 -99.200 -91.000 PHE 93 1.000 98.894 15.923 9.011 -99.200 -91.000 PHE 116 1.000 89.557 24.834 13.843 -99.200 -91.000 TYR 117 0.840 91.567 28.956 10.009 -99.200 -91.000 PHE 123 1.000 81.158 22.570 15.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wn0A1 GLN 9 HA 0.02 0.08 0.17 -0.75 4.36 3.87 1wn0A1 GLN 9 HB2 0.02 -0.07 0.14 -0.04 2.15 2.21 1wn0A1 GLN 9 HB3 0.02 0.10 0.08 -0.04 2.02 2.17 1wn0A1 GLN 9 HG2 0.02 0.09 0.07 -0.04 2.40 2.53 1wn0A1 GLN 9 HG3 0.03 -0.15 0.12 -0.04 2.39 2.34 1wn0A1 GLN 9 HE21 0.02 0.10 0.03 -0.04 6.97 7.09 1wn0A1 GLN 9 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 1wn0A1 LEU 10 H 0.03 0.20 0.12 -0.55 8.37 8.18 1wn0A1 LEU 10 HA 0.04 0.10 0.68 -0.75 4.35 4.42 1wn0A1 LEU 10 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 1wn0A1 LEU 10 HB3 0.04 -0.02 0.14 -0.04 1.64 1.76 1wn0A1 LEU 10 HG 0.07 -0.05 -0.17 -0.04 1.64 1.45 1wn0A1 LEU 10 HD13 0.07 0.01 0.08 -0.04 0.93 1.05 1wn0A1 LEU 10 HD23 0.05 0.02 -0.04 -0.04 0.89 0.89 1wn0A1 ASN 11 H 0.04 0.17 -0.01 -0.55 8.53 8.19 1wn0A1 ASN 11 HA 0.08 0.06 0.39 -0.75 4.76 4.53 1wn0A1 ASN 11 HB2 0.04 0.09 0.05 -0.04 2.88 3.01 1wn0A1 ASN 11 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 1wn0A1 ASN 11 HD21 0.03 0.03 0.02 -0.04 7.03 7.06 1wn0A1 ASN 11 HD22 0.03 0.03 0.02 -0.04 7.74 7.77 1wn0A1 ALA 12 H 0.04 0.27 -0.47 -0.55 8.40 7.69 1wn0A1 ALA 12 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1wn0A1 ALA 12 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 1wn0A1 LEU 13 H 0.04 0.49 -0.08 -0.55 8.37 8.27 1wn0A1 LEU 13 HA 0.01 0.03 0.57 -0.75 4.35 4.21 1wn0A1 LEU 13 HB2 0.02 0.07 0.18 -0.04 1.64 1.86 1wn0A1 LEU 13 HB3 0.04 0.09 0.24 -0.04 1.64 1.97 1wn0A1 LEU 13 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1wn0A1 LEU 13 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.91 1wn0A1 LEU 13 HD23 0.02 0.03 -0.04 -0.04 0.89 0.87 1wn0A1 LEU 14 H 0.08 0.67 -0.09 -0.55 8.37 8.48 1wn0A1 LEU 14 HA 0.02 0.01 0.44 -0.75 4.35 4.07 1wn0A1 LEU 14 HB2 0.18 0.11 0.12 -0.04 1.64 2.00 1wn0A1 LEU 14 HB3 0.36 -0.05 -0.04 -0.04 1.64 1.87 1wn0A1 LEU 14 HG 0.12 0.10 0.05 -0.04 1.64 1.87 1wn0A1 LEU 14 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 1wn0A1 LEU 14 HD23 0.26 -0.02 -0.03 -0.04 0.89 1.07 1wn0A1 SER 15 H 0.14 0.54 -0.14 -0.55 8.46 8.45 1wn0A1 SER 15 HA 0.38 -0.00 0.38 -0.75 4.49 4.50 1wn0A1 SER 15 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 1wn0A1 SER 15 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 1wn0A1 SER 16 H 0.06 0.54 -0.26 -0.55 8.46 8.26 1wn0A1 SER 16 HA 0.03 -0.01 0.51 -0.75 4.49 4.27 1wn0A1 SER 16 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1wn0A1 SER 16 HB3 0.01 0.23 0.27 -0.04 3.93 4.40 1wn0A1 MET 17 H -0.03 0.50 -0.22 -0.55 8.47 8.17 1wn0A1 MET 17 HA -0.14 -0.01 0.39 -0.75 4.52 4.01 1wn0A1 MET 17 HB2 -0.28 0.20 0.21 -0.04 2.15 2.24 1wn0A1 MET 17 HB3 -0.40 -0.10 0.03 -0.04 2.03 1.52 1wn0A1 MET 17 HG2 -0.25 -0.07 0.02 -0.04 2.63 2.29 1wn0A1 MET 17 HG3 -0.13 0.15 0.05 -0.04 2.56 2.60 1wn0A1 MET 17 HE3 -0.53 -0.01 -0.07 -0.04 2.10 1.45 1wn0A1 PHE 18 H 0.09 0.41 -0.13 -0.55 8.34 8.16 1wn0A1 PHE 18 HA 0.01 0.19 0.44 -0.75 4.62 4.50 1wn0A1 PHE 18 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 1wn0A1 PHE 18 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.99 1wn0A1 PHE 18 HD2 0.08 0.03 -0.11 -0.04 7.28 7.23 1wn0A1 PHE 18 HE2 0.15 -0.08 -0.15 -0.04 7.38 7.26 1wn0A1 PHE 18 HZ 0.16 -0.03 -0.11 -0.04 7.32 7.30 1wn0A1 ALA 19 H 0.15 0.53 -0.08 -0.55 8.40 8.45 1wn0A1 ALA 19 HA 0.08 0.01 0.38 -0.75 4.34 4.06 1wn0A1 ALA 19 HB3 0.06 -0.01 0.13 -0.04 1.41 1.55 1wn0A1 SER 20 H 0.02 0.55 -0.09 -0.55 8.46 8.40 1wn0A1 SER 20 HA -0.00 0.09 0.68 -0.75 4.49 4.51 1wn0A1 SER 20 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 1wn0A1 SER 20 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 1wn0A1 GLY 21 H 0.03 0.30 -0.76 -0.55 8.43 7.45 1wn0A1 GLY 21 HA2 0.03 0.11 0.30 -0.51 4.01 3.95 1wn0A1 GLY 21 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 1wn0A1 LEU 22 H -0.08 0.30 -0.16 -0.55 8.37 7.88 1wn0A1 LEU 22 HA -0.08 -0.03 0.52 -0.75 4.35 4.01 1wn0A1 LEU 22 HB2 -0.25 0.02 0.11 -0.04 1.64 1.48 1wn0A1 LEU 22 HB3 -0.22 -0.08 0.10 -0.04 1.64 1.40 1wn0A1 LEU 22 HG -0.11 0.08 0.03 -0.04 1.64 1.60 1wn0A1 LEU 22 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 1wn0A1 LEU 22 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1wn0A1 VAL 23 H -0.16 0.35 -0.14 -0.55 8.24 7.74 1wn0A1 VAL 23 HA -0.09 0.29 1.00 -0.75 4.13 4.58 1wn0A1 VAL 23 HB -0.10 0.00 0.07 -0.04 2.12 2.04 1wn0A1 VAL 23 HG13 -0.58 -0.01 -0.19 -0.04 0.97 0.15 1wn0A1 VAL 23 HG23 -0.67 -0.02 -0.18 -0.04 0.95 0.05 1wn0A1 ASP 24 H 0.08 0.35 0.30 -0.55 8.40 8.58 1wn0A1 ASP 24 HA 0.18 0.25 0.79 -0.75 4.63 5.10 1wn0A1 ASP 24 HB2 0.09 -0.04 0.23 -0.04 2.71 2.94 1wn0A1 ASP 24 HB3 0.07 0.09 0.10 -0.04 2.70 2.92 1wn0A1 GLU 25 H 0.13 0.20 0.16 -0.55 8.60 8.54 1wn0A1 GLU 25 HA 0.18 0.07 0.50 -0.75 4.29 4.28 1wn0A1 GLU 25 HB2 0.05 0.04 0.03 -0.04 2.09 2.16 1wn0A1 GLU 25 HB3 0.05 0.07 0.13 -0.04 1.99 2.19 1wn0A1 GLU 25 HG2 0.05 0.05 0.10 -0.04 2.34 2.50 1wn0A1 GLU 25 HG3 0.07 -0.17 0.09 -0.04 2.34 2.29 1wn0A1 GLN 26 H 0.10 0.10 -0.12 -0.55 8.47 8.01 1wn0A1 GLN 26 HA 0.06 0.10 0.60 -0.75 4.36 4.37 1wn0A1 GLN 26 HB2 0.06 0.03 0.09 -0.04 2.15 2.29 1wn0A1 GLN 26 HB3 0.08 -0.05 0.09 -0.04 2.02 2.11 1wn0A1 GLN 26 HG2 0.06 0.08 -0.20 -0.04 2.40 2.31 1wn0A1 GLN 26 HG3 0.08 -0.01 -0.82 -0.04 2.39 1.60 1wn0A1 GLN 26 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1wn0A1 GLN 26 HE22 0.04 0.04 -0.01 -0.04 7.69 7.71 1wn0A1 PHE 27 H 0.25 0.15 -0.24 -0.55 8.34 7.95 1wn0A1 PHE 27 HA 0.04 0.06 0.26 -0.75 4.62 4.23 1wn0A1 PHE 27 HB2 0.02 0.20 0.09 -0.04 3.15 3.42 1wn0A1 PHE 27 HB3 0.01 0.11 0.03 -0.04 3.06 3.17 1wn0A1 PHE 27 HD2 -0.14 0.05 -0.08 -0.04 7.28 7.07 1wn0A1 PHE 27 HE2 -0.09 -0.00 -0.04 -0.04 7.38 7.20 1wn0A1 PHE 27 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1wn0A1 GLN 28 H 0.33 0.23 -0.30 -0.55 8.47 8.17 1wn0A1 GLN 28 HA 0.21 0.01 0.37 -0.75 4.36 4.20 1wn0A1 GLN 28 HB2 0.21 -0.02 0.07 -0.04 2.15 2.38 1wn0A1 GLN 28 HB3 0.08 0.21 0.14 -0.04 2.02 2.41 1wn0A1 GLN 28 HG2 -0.04 0.00 -0.07 -0.04 2.40 2.25 1wn0A1 GLN 28 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.19 1wn0A1 GLN 28 HE21 -0.63 0.01 -0.03 -0.04 6.97 6.28 1wn0A1 GLN 28 HE22 -0.24 -0.03 -0.02 -0.04 7.69 7.36 1wn0A1 GLN 29 H 0.02 0.50 -0.16 -0.55 8.47 8.28 1wn0A1 GLN 29 HA -0.02 0.00 0.46 -0.75 4.36 4.05 1wn0A1 GLN 29 HB2 0.02 0.06 0.21 -0.04 2.15 2.39 1wn0A1 GLN 29 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 1wn0A1 GLN 29 HG2 -0.00 -0.03 0.09 -0.04 2.40 2.42 1wn0A1 GLN 29 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1wn0A1 GLN 29 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 1wn0A1 GLN 29 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1wn0A1 LEU 30 H -0.13 0.42 -0.20 -0.55 8.37 7.91 1wn0A1 LEU 30 HA -0.03 0.02 0.35 -0.75 4.35 3.93 1wn0A1 LEU 30 HB2 -0.28 0.11 0.21 -0.04 1.64 1.64 1wn0A1 LEU 30 HB3 -0.38 -0.04 -0.05 -0.04 1.64 1.14 1wn0A1 LEU 30 HG -0.01 0.04 0.04 -0.04 1.64 1.67 1wn0A1 LEU 30 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 1wn0A1 LEU 30 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.86 1wn0A1 GLN 31 H -0.36 0.45 -0.15 -0.55 8.47 7.87 1wn0A1 GLN 31 HA -0.15 -0.02 0.43 -0.75 4.36 3.86 1wn0A1 GLN 31 HB2 -0.60 0.13 0.10 -0.04 2.15 1.74 1wn0A1 GLN 31 HB3 -0.08 0.06 -0.04 -0.04 2.02 1.91 1wn0A1 GLN 31 HG2 0.07 0.01 -0.02 -0.04 2.40 2.42 1wn0A1 GLN 31 HG3 0.05 -0.00 -0.03 -0.04 2.39 2.36 1wn0A1 GLN 31 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.95 1wn0A1 GLN 31 HE22 0.16 0.03 -0.04 -0.04 7.69 7.80 1wn0A1 MET 32 H -0.08 0.49 -0.23 -0.55 8.47 8.11 1wn0A1 MET 32 HA -0.01 0.01 0.50 -0.75 4.52 4.26 1wn0A1 MET 32 HB2 -0.03 0.18 0.20 -0.04 2.15 2.46 1wn0A1 MET 32 HB3 -0.02 0.01 0.01 -0.04 2.03 1.99 1wn0A1 MET 32 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.55 1wn0A1 MET 32 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 1wn0A1 MET 32 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 1wn0A1 LEU 33 H -0.03 0.35 -0.40 -0.55 8.37 7.75 1wn0A1 LEU 33 HA -0.00 0.02 0.44 -0.75 4.35 4.05 1wn0A1 LEU 33 HB2 0.02 0.24 0.23 -0.04 1.64 2.09 1wn0A1 LEU 33 HB3 0.07 -0.07 0.04 -0.04 1.64 1.65 1wn0A1 LEU 33 HG 0.00 -0.05 0.02 -0.04 1.64 1.58 1wn0A1 LEU 33 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 1wn0A1 LEU 33 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 1wn0A1 GLN 34 H -0.01 0.21 -0.09 -0.55 8.47 8.04 1wn0A1 GLN 34 HA 0.03 0.01 0.42 -0.75 4.36 4.06 1wn0A1 GLN 34 HB2 0.01 -0.11 0.16 -0.04 2.15 2.17 1wn0A1 GLN 34 HB3 0.00 0.12 0.17 -0.04 2.02 2.27 1wn0A1 GLN 34 HG2 0.03 -0.03 0.01 -0.04 2.40 2.36 1wn0A1 GLN 34 HG3 0.03 0.08 -0.06 -0.04 2.39 2.39 1wn0A1 GLN 34 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 1wn0A1 GLN 34 HE22 0.02 0.10 0.01 -0.04 7.69 7.78 1wn0A1 GLU 35 H 0.00 0.36 -0.31 -0.55 8.60 8.11 1wn0A1 GLU 35 HA 0.01 0.02 0.23 -0.75 4.29 3.80 1wn0A1 GLU 35 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1wn0A1 GLU 35 HB3 0.01 -0.07 0.08 -0.04 1.99 1.98 1wn0A1 GLU 35 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1wn0A1 GLU 35 HG3 0.02 0.15 0.02 -0.04 2.34 2.49 1wn0A1 ASP 36 H 0.00 0.32 -0.56 -0.55 8.40 7.62 1wn0A1 ASP 36 HA 0.00 0.01 0.71 -0.75 4.63 4.60 1wn0A1 ASP 36 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 1wn0A1 ASP 36 HB3 -0.01 0.24 0.10 -0.04 2.70 2.99 1wn0A1 GLY 37 H 0.00 0.11 0.12 -0.55 8.43 8.12 1wn0A1 GLY 37 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1wn0A1 GLY 37 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 1wn0A1 GLY 38 H -0.01 0.06 -0.46 -0.55 8.43 7.48 1wn0A1 GLY 38 HA2 -0.01 0.03 -0.27 -0.51 4.01 3.25 1wn0A1 GLY 38 HA3 -0.01 -0.02 0.23 -0.51 4.01 3.70 1wn0A1 THR 39 H 0.00 0.39 -0.01 -0.55 8.28 8.12 1wn0A1 THR 39 HA -0.02 0.19 0.83 -0.75 4.39 4.64 1wn0A1 THR 39 HB 0.00 0.08 0.10 -0.04 4.32 4.46 1wn0A1 THR 39 HG23 -0.13 -0.04 0.05 -0.04 1.22 1.06 1wn0A1 PRO 40 HA 0.04 0.02 0.28 -0.51 4.44 4.27 1wn0A1 PRO 40 HB2 0.02 0.00 -0.00 -0.04 2.28 2.26 1wn0A1 PRO 40 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1wn0A1 PRO 40 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1wn0A1 PRO 40 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1wn0A1 PRO 40 HD2 0.01 0.10 0.05 -0.04 3.68 3.79 1wn0A1 PRO 40 HD3 0.00 0.14 -0.15 -0.04 3.65 3.60 1wn0A1 GLY 41 H 0.05 0.17 0.25 -0.55 8.43 8.34 1wn0A1 GLY 41 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 1wn0A1 GLY 41 HA3 0.04 0.17 0.43 -0.51 4.01 4.14 1wn0A1 PHE 42 H 0.17 0.45 -0.22 -0.55 8.34 8.19 1wn0A1 PHE 42 HA -0.00 0.11 0.36 -0.75 4.62 4.33 1wn0A1 PHE 42 HB2 -0.01 0.10 -0.02 -0.04 3.15 3.18 1wn0A1 PHE 42 HB3 -0.01 0.01 0.12 -0.04 3.06 3.13 1wn0A1 PHE 42 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1wn0A1 PHE 42 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1wn0A1 PHE 42 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 1wn0A1 VAL 43 H 0.13 0.22 0.06 -0.55 8.24 8.10 1wn0A1 VAL 43 HA -0.16 0.12 0.54 -0.75 4.13 3.87 1wn0A1 VAL 43 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1wn0A1 VAL 43 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1wn0A1 VAL 43 HG23 0.03 -0.00 0.10 -0.04 0.95 1.03 1wn0A1 ALA 44 H -0.02 0.06 -0.33 -0.55 8.40 7.57 1wn0A1 ALA 44 HA -0.05 0.06 0.28 -0.75 4.34 3.88 1wn0A1 ALA 44 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1wn0A1 GLU 45 H -0.07 0.52 -0.19 -0.55 8.60 8.32 1wn0A1 GLU 45 HA -0.04 0.01 0.54 -0.75 4.29 4.05 1wn0A1 GLU 45 HB2 -0.02 0.22 0.22 -0.04 2.09 2.46 1wn0A1 GLU 45 HB3 -0.12 0.08 0.18 -0.04 1.99 2.09 1wn0A1 GLU 45 HG2 -0.04 -0.06 -0.05 -0.04 2.34 2.15 1wn0A1 GLU 45 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1wn0A1 VAL 46 H -0.27 0.62 -0.05 -0.55 8.24 7.99 1wn0A1 VAL 46 HA -0.15 0.01 0.39 -0.75 4.13 3.63 1wn0A1 VAL 46 HB -0.32 0.11 0.21 -0.04 2.12 2.08 1wn0A1 VAL 46 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 1wn0A1 VAL 46 HG23 -0.67 0.02 0.04 -0.04 0.95 0.29 1wn0A1 VAL 47 H -0.15 0.60 -0.05 -0.55 8.24 8.10 1wn0A1 VAL 47 HA -0.15 0.04 0.49 -0.75 4.13 3.76 1wn0A1 VAL 47 HB -0.16 0.07 0.11 -0.04 2.12 2.10 1wn0A1 VAL 47 HG13 -0.46 -0.01 -0.18 -0.04 0.97 0.28 1wn0A1 VAL 47 HG23 -0.36 0.02 0.03 -0.04 0.95 0.60 1wn0A1 THR 48 H -0.05 0.59 -0.11 -0.55 8.28 8.17 1wn0A1 THR 48 HA 0.03 -0.00 0.52 -0.75 4.39 4.19 1wn0A1 THR 48 HB -0.01 0.08 0.18 -0.04 4.32 4.53 1wn0A1 THR 48 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1wn0A1 LEU 49 H -0.01 0.61 -0.26 -0.55 8.37 8.16 1wn0A1 LEU 49 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1wn0A1 LEU 49 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 1wn0A1 LEU 49 HB3 -0.00 0.17 0.22 -0.04 1.64 1.98 1wn0A1 LEU 49 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1wn0A1 LEU 49 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 1wn0A1 LEU 49 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1wn0A1 PHE 50 H 0.16 0.46 -0.29 -0.55 8.34 8.11 1wn0A1 PHE 50 HA 0.00 -0.03 0.32 -0.75 4.62 4.16 1wn0A1 PHE 50 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 1wn0A1 PHE 50 HB3 0.00 0.16 0.23 -0.04 3.06 3.41 1wn0A1 PHE 50 HD2 0.17 0.02 -0.12 -0.04 7.28 7.32 1wn0A1 PHE 50 HE2 0.24 -0.02 -0.07 -0.04 7.38 7.49 1wn0A1 PHE 50 HZ 0.35 -0.03 0.00 -0.04 7.32 7.60 1wn0A1 CYS 51 H 0.16 0.56 -0.02 -0.55 8.50 8.65 1wn0A1 CYS 51 HA 0.02 -0.04 0.37 -0.75 4.58 4.17 1wn0A1 CYS 51 HB2 0.08 0.09 0.20 -0.04 2.97 3.30 1wn0A1 CYS 51 HB3 0.13 -0.06 0.09 -0.04 2.97 3.09 1wn0A1 ASP 52 H -0.00 0.67 -0.10 -0.55 8.40 8.42 1wn0A1 ASP 52 HA -0.01 0.02 0.38 -0.75 4.63 4.27 1wn0A1 ASP 52 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 1wn0A1 ASP 52 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 1wn0A1 ASP 53 H -0.06 0.87 0.09 -0.55 8.40 8.75 1wn0A1 ASP 53 HA -0.06 -0.03 0.47 -0.75 4.63 4.25 1wn0A1 ASP 53 HB2 -0.04 0.11 0.17 -0.04 2.71 2.91 1wn0A1 ASP 53 HB3 -0.05 -0.08 -0.06 -0.04 2.70 2.48 1wn0A1 ALA 54 H -0.38 0.94 0.04 -0.55 8.40 8.46 1wn0A1 ALA 54 HA -0.38 -0.04 0.40 -0.75 4.34 3.56 1wn0A1 ALA 54 HB3 -1.28 0.00 0.07 -0.04 1.41 0.16 1wn0A1 ASP 55 H -0.32 0.50 -0.31 -0.55 8.40 7.73 1wn0A1 ASP 55 HA -0.14 -0.03 0.30 -0.75 4.63 4.01 1wn0A1 ASP 55 HB2 0.14 0.10 0.15 -0.04 2.71 3.06 1wn0A1 ASP 55 HB3 -0.01 0.10 0.18 -0.04 2.70 2.93 1wn0A1 ARG 56 H -0.12 0.49 -0.11 -0.55 8.46 8.17 1wn0A1 ARG 56 HA -0.08 -0.01 0.29 -0.75 4.34 3.79 1wn0A1 ARG 56 HB2 -0.05 0.02 0.12 -0.04 1.90 1.95 1wn0A1 ARG 56 HB3 -0.07 0.11 0.23 -0.04 1.80 2.03 1wn0A1 ARG 56 HG2 -0.08 -0.05 -0.09 -0.04 1.67 1.41 1wn0A1 ARG 56 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.58 1wn0A1 ARG 56 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1wn0A1 ARG 56 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1wn0A1 ILE 57 H -0.15 0.74 -0.05 -0.55 8.25 8.24 1wn0A1 ILE 57 HA -0.24 -0.04 0.26 -0.75 4.18 3.41 1wn0A1 ILE 57 HB -0.15 0.09 0.14 -0.04 1.89 1.93 1wn0A1 ILE 57 HG12 0.10 -0.06 0.02 -0.04 1.49 1.51 1wn0A1 ILE 57 HG13 -0.04 0.00 0.05 -0.04 1.21 1.18 1wn0A1 ILE 57 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1wn0A1 ILE 57 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1wn0A1 ILE 58 H -0.21 0.70 -0.10 -0.55 8.25 8.09 1wn0A1 ILE 58 HA -0.13 -0.05 0.45 -0.75 4.18 3.70 1wn0A1 ILE 58 HB -0.16 0.16 0.14 -0.04 1.89 1.99 1wn0A1 ILE 58 HG12 -0.13 -0.07 -0.00 -0.04 1.49 1.24 1wn0A1 ILE 58 HG13 -0.24 0.05 0.07 -0.04 1.21 1.04 1wn0A1 ILE 58 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1wn0A1 ILE 58 HD13 -0.32 -0.03 -0.13 -0.04 0.88 0.36 1wn0A1 SER 59 H -0.10 0.54 -0.05 -0.55 8.46 8.31 1wn0A1 SER 59 HA -0.06 0.01 0.57 -0.75 4.49 4.26 1wn0A1 SER 59 HB2 -0.07 0.03 0.05 -0.04 3.95 3.91 1wn0A1 SER 59 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.83 1wn0A1 GLU 60 H -0.21 0.73 0.02 -0.55 8.60 8.60 1wn0A1 GLU 60 HA -0.19 0.01 0.67 -0.75 4.29 4.03 1wn0A1 GLU 60 HB2 -0.74 0.11 0.14 -0.04 2.09 1.56 1wn0A1 GLU 60 HB3 -0.67 -0.08 0.05 -0.04 1.99 1.24 1wn0A1 GLU 60 HG2 -0.20 -0.06 0.04 -0.04 2.34 2.09 1wn0A1 GLU 60 HG3 -0.21 0.19 0.11 -0.04 2.34 2.38 1wn0A1 LEU 61 H -0.24 0.78 -0.03 -0.55 8.37 8.34 1wn0A1 LEU 61 HA -0.12 -0.06 0.42 -0.75 4.35 3.84 1wn0A1 LEU 61 HB2 -0.11 0.15 0.13 -0.04 1.64 1.77 1wn0A1 LEU 61 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 1wn0A1 LEU 61 HG -0.18 0.12 0.05 -0.04 1.64 1.59 1wn0A1 LEU 61 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.52 1wn0A1 LEU 61 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.83 1wn0A1 ALA 62 H -0.08 0.53 -0.21 -0.55 8.40 8.10 1wn0A1 ALA 62 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 1wn0A1 ALA 62 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1wn0A1 ALA 63 H -0.07 0.47 -0.10 -0.55 8.40 8.16 1wn0A1 ALA 63 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1wn0A1 ALA 63 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.43 1wn0A1 LEU 64 H -0.08 0.67 -0.10 -0.55 8.37 8.31 1wn0A1 LEU 64 HA -0.05 -0.02 0.16 -0.75 4.35 3.69 1wn0A1 LEU 64 HB2 -0.05 0.12 0.15 -0.04 1.64 1.82 1wn0A1 LEU 64 HB3 -0.06 -0.09 -0.09 -0.04 1.64 1.36 1wn0A1 LEU 64 HG 0.01 -0.10 0.01 -0.04 1.64 1.51 1wn0A1 LEU 64 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1wn0A1 LEU 64 HD23 0.12 0.01 -0.15 -0.04 0.89 0.83 1wn0A1 LEU 65 H -0.04 0.59 -0.24 -0.55 8.37 8.13 1wn0A1 LEU 65 HA -0.09 -0.02 0.50 -0.75 4.35 3.99 1wn0A1 LEU 65 HB2 0.00 0.11 0.08 -0.04 1.64 1.80 1wn0A1 LEU 65 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 1wn0A1 LEU 65 HG -0.02 0.02 0.03 -0.04 1.64 1.63 1wn0A1 LEU 65 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 1wn0A1 LEU 65 HD23 -0.00 -0.04 -0.05 -0.04 0.89 0.76 1wn0A1 ASP 66 H -0.04 0.40 -0.52 -0.55 8.40 7.70 1wn0A1 ASP 66 HA -0.02 0.17 0.97 -0.75 4.63 5.00 1wn0A1 ASP 66 HB2 -0.02 0.07 0.04 -0.04 2.71 2.76 1wn0A1 ASP 66 HB3 -0.02 0.00 0.05 -0.04 2.70 2.70 1wn0A1 GLN 67 H -0.05 0.33 -0.13 -0.55 8.47 8.07 1wn0A1 GLN 67 HA -0.02 0.04 0.40 -0.75 4.36 4.02 1wn0A1 GLN 67 HB2 -0.06 0.05 -0.15 -0.04 2.15 1.96 1wn0A1 GLN 67 HB3 -0.03 -0.10 0.02 -0.04 2.02 1.88 1wn0A1 GLN 67 HG2 -0.04 0.20 0.13 -0.04 2.40 2.64 1wn0A1 GLN 67 HG3 -0.03 -0.11 0.06 -0.04 2.39 2.26 1wn0A1 GLN 67 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.79 1wn0A1 GLN 67 HE22 -0.03 0.36 -0.06 -0.04 7.69 7.93 1wn0A1 PRO 68 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1wn0A1 PRO 68 HB2 -0.00 -0.06 0.08 -0.04 2.28 2.26 1wn0A1 PRO 68 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1wn0A1 PRO 68 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1wn0A1 PRO 68 HG3 -0.01 0.06 0.11 -0.04 2.03 2.16 1wn0A1 PRO 68 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1wn0A1 PRO 68 HD3 -0.01 0.20 0.26 -0.04 3.65 4.05 1wn0A1 ILE 69 H -0.01 0.12 -0.04 -0.55 8.25 7.77 1wn0A1 ILE 69 HA 0.01 0.11 0.76 -0.75 4.18 4.30 1wn0A1 ILE 69 HB -0.00 -0.04 0.12 -0.04 1.89 1.92 1wn0A1 ILE 69 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.30 1wn0A1 ILE 69 HG13 0.01 -0.01 0.00 -0.04 1.21 1.17 1wn0A1 ILE 69 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.79 1wn0A1 ILE 69 HD13 0.02 0.06 -0.01 -0.04 0.88 0.90 1wn0A1 VAL 70 H -0.07 0.16 0.04 -0.55 8.24 7.83 1wn0A1 VAL 70 HA -0.19 0.22 0.69 -0.75 4.13 4.10 1wn0A1 VAL 70 HB -0.91 -0.06 0.09 -0.04 2.12 1.20 1wn0A1 VAL 70 HG13 -0.85 -0.04 -0.36 -0.04 0.97 -0.31 1wn0A1 VAL 70 HG23 -0.18 0.06 -0.04 -0.04 0.95 0.75 1wn0A1 ASP 71 H -0.13 0.26 0.13 -0.55 8.40 8.10 1wn0A1 ASP 71 HA -0.02 0.10 0.69 -0.75 4.63 4.65 1wn0A1 ASP 71 HB2 -0.03 0.14 0.15 -0.04 2.71 2.92 1wn0A1 ASP 71 HB3 -0.04 -0.01 0.25 -0.04 2.70 2.86 1wn0A1 PHE 72 H 0.16 0.34 0.13 -0.55 8.34 8.41 1wn0A1 PHE 72 HA 0.04 0.07 0.10 -0.75 4.62 4.07 1wn0A1 PHE 72 HB2 0.02 0.07 0.13 -0.04 3.15 3.33 1wn0A1 PHE 72 HB3 0.03 0.01 0.10 -0.04 3.06 3.16 1wn0A1 PHE 72 HD2 0.04 0.00 0.04 -0.04 7.28 7.31 1wn0A1 PHE 72 HE2 0.03 0.03 -0.16 -0.04 7.38 7.24 1wn0A1 PHE 72 HZ 0.02 -0.03 -0.17 -0.04 7.32 7.10 1wn0A1 ASP 73 H 0.11 0.11 -0.09 -0.55 8.40 7.98 1wn0A1 ASP 73 HA 0.05 0.12 0.44 -0.75 4.63 4.49 1wn0A1 ASP 73 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1wn0A1 ASP 73 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1wn0A1 LYS 74 H 0.01 0.11 -0.17 -0.55 8.42 7.81 1wn0A1 LYS 74 HA -0.07 0.07 0.66 -0.75 4.32 4.23 1wn0A1 LYS 74 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 1wn0A1 LYS 74 HB3 0.03 0.16 0.07 -0.04 1.79 2.00 1wn0A1 LYS 74 HG2 0.17 -0.00 -0.14 -0.04 1.46 1.45 1wn0A1 LYS 74 HG3 -0.13 -0.02 0.05 -0.04 1.46 1.32 1wn0A1 LYS 74 HD2 0.09 0.02 -0.00 -0.04 1.69 1.76 1wn0A1 LYS 74 HD3 0.23 0.02 -0.02 -0.04 1.68 1.87 1wn0A1 LYS 74 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1wn0A1 LYS 74 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1wn0A1 VAL 75 H 0.04 0.44 -0.11 -0.55 8.24 8.06 1wn0A1 VAL 75 HA 0.09 0.05 0.43 -0.75 4.13 3.95 1wn0A1 VAL 75 HB 0.12 0.09 0.09 -0.04 2.12 2.38 1wn0A1 VAL 75 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1wn0A1 VAL 75 HG23 -0.05 0.07 -0.07 -0.04 0.95 0.86 1wn0A1 ASP 76 H 0.07 0.53 -0.19 -0.55 8.40 8.27 1wn0A1 ASP 76 HA 0.03 -0.00 0.41 -0.75 4.63 4.31 1wn0A1 ASP 76 HB2 0.08 0.15 0.18 -0.04 2.71 3.08 1wn0A1 ASP 76 HB3 0.02 0.10 0.13 -0.04 2.70 2.91 1wn0A1 ALA 77 H -0.03 0.68 -0.04 -0.55 8.40 8.47 1wn0A1 ALA 77 HA -0.01 -0.01 0.51 -0.75 4.34 4.08 1wn0A1 ALA 77 HB3 -0.13 0.00 0.11 -0.04 1.41 1.35 1wn0A1 TYR 78 H -0.03 0.61 -0.23 -0.55 8.29 8.09 1wn0A1 TYR 78 HA -0.05 -0.01 0.43 -0.75 4.56 4.18 1wn0A1 TYR 78 HB2 -0.09 0.08 0.19 -0.04 3.06 3.20 1wn0A1 TYR 78 HB3 -0.10 -0.03 0.05 -0.04 2.98 2.85 1wn0A1 TYR 78 HD2 -0.05 -0.01 -0.04 -0.04 7.15 7.01 1wn0A1 TYR 78 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.72 1wn0A1 VAL 79 H -0.05 0.78 0.02 -0.55 8.24 8.44 1wn0A1 VAL 79 HA -0.18 -0.03 0.37 -0.75 4.13 3.54 1wn0A1 VAL 79 HB -0.15 0.06 0.13 -0.04 2.12 2.12 1wn0A1 VAL 79 HG13 -0.18 -0.02 -0.05 -0.04 0.97 0.68 1wn0A1 VAL 79 HG23 -1.01 0.03 0.02 -0.04 0.95 -0.05 1wn0A1 HIS 80 H 0.06 0.73 -0.13 -0.55 8.41 8.52 1wn0A1 HIS 80 HA -0.02 -0.02 0.57 -0.75 4.63 4.40 1wn0A1 HIS 80 HB2 -0.03 0.01 0.11 -0.04 3.26 3.31 1wn0A1 HIS 80 HB3 -0.04 0.15 0.19 -0.04 3.20 3.46 1wn0A1 HIS 80 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.86 1wn0A1 HIS 80 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1wn0A1 GLN 81 H 0.01 0.61 -0.10 -0.55 8.47 8.44 1wn0A1 GLN 81 HA -0.10 -0.02 0.45 -0.75 4.36 3.93 1wn0A1 GLN 81 HB2 0.03 0.15 0.10 -0.04 2.15 2.38 1wn0A1 GLN 81 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.93 1wn0A1 GLN 81 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 1wn0A1 GLN 81 HG3 -0.02 0.34 0.11 -0.04 2.39 2.78 1wn0A1 GLN 81 HE21 -0.23 -0.03 -0.05 -0.04 6.97 6.61 1wn0A1 GLN 81 HE22 -0.20 0.00 -0.11 -0.04 7.69 7.35 1wn0A1 LEU 82 H -0.04 0.52 -0.09 -0.55 8.37 8.21 1wn0A1 LEU 82 HA -0.03 0.01 0.53 -0.75 4.35 4.10 1wn0A1 LEU 82 HB2 -0.09 0.00 0.07 -0.04 1.64 1.58 1wn0A1 LEU 82 HB3 -0.09 0.12 0.15 -0.04 1.64 1.78 1wn0A1 LEU 82 HG -0.02 -0.01 -0.21 -0.04 1.64 1.36 1wn0A1 LEU 82 HD13 -0.11 -0.02 0.06 -0.04 0.93 0.82 1wn0A1 LEU 82 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.68 1wn0A1 LYS 83 H -0.07 0.76 -0.10 -0.55 8.42 8.46 1wn0A1 LYS 83 HA 0.00 -0.03 0.50 -0.75 4.32 4.04 1wn0A1 LYS 83 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1wn0A1 LYS 83 HB3 -0.14 0.22 0.23 -0.04 1.79 2.07 1wn0A1 LYS 83 HG2 -0.03 -0.06 -0.18 -0.04 1.46 1.15 1wn0A1 LYS 83 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1wn0A1 LYS 83 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1wn0A1 LYS 83 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1wn0A1 LYS 83 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1wn0A1 LYS 83 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1wn0A1 GLY 84 H -0.17 0.61 -0.03 -0.55 8.43 8.28 1wn0A1 GLY 84 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.80 1wn0A1 GLY 84 HA3 -0.10 0.08 0.30 -0.51 4.01 3.77 1wn0A1 SER 85 H 0.00 0.52 -0.26 -0.55 8.46 8.17 1wn0A1 SER 85 HA 0.08 0.02 0.34 -0.75 4.49 4.18 1wn0A1 SER 85 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 1wn0A1 SER 85 HB3 0.12 0.11 0.17 -0.04 3.93 4.28 1wn0A1 SER 86 H 0.10 0.57 -0.19 -0.55 8.46 8.39 1wn0A1 SER 86 HA -0.07 -0.02 0.32 -0.75 4.49 3.97 1wn0A1 SER 86 HB2 0.16 -0.09 0.12 -0.04 3.95 4.09 1wn0A1 SER 86 HB3 0.19 0.20 0.12 -0.04 3.93 4.40 1wn0A1 ALA 87 H 0.02 0.68 -0.17 -0.55 8.40 8.38 1wn0A1 ALA 87 HA 0.01 -0.09 0.26 -0.75 4.34 3.77 1wn0A1 ALA 87 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1wn0A1 SER 88 H 0.00 0.58 -0.21 -0.55 8.46 8.28 1wn0A1 SER 88 HA 0.01 0.00 0.38 -0.75 4.49 4.13 1wn0A1 SER 88 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 1wn0A1 SER 88 HB3 0.01 0.08 0.13 -0.04 3.93 4.10 1wn0A1 VAL 89 H -0.12 0.35 -0.29 -0.55 8.24 7.64 1wn0A1 VAL 89 HA 0.04 0.22 0.95 -0.75 4.13 4.59 1wn0A1 VAL 89 HB -0.03 -0.05 0.19 -0.04 2.12 2.19 1wn0A1 VAL 89 HG13 -0.15 0.00 -0.11 -0.04 0.97 0.67 1wn0A1 VAL 89 HG23 -0.65 0.01 -0.01 -0.04 0.95 0.26 1wn0A1 GLY 90 H 0.01 0.52 -0.19 -0.55 8.43 8.22 1wn0A1 GLY 90 HA2 0.04 0.04 0.31 -0.51 4.01 3.90 1wn0A1 GLY 90 HA3 0.11 -0.20 0.39 -0.51 4.01 3.80 1wn0A1 ALA 91 H -0.12 0.53 -0.19 -0.55 8.40 8.08 1wn0A1 ALA 91 HA -0.09 0.36 0.71 -0.75 4.34 4.57 1wn0A1 ALA 91 HB3 -0.14 -0.02 0.20 -0.04 1.41 1.40 1wn0A1 GLN 92 H -0.00 0.50 0.24 -0.55 8.47 8.66 1wn0A1 GLN 92 HA 0.06 -0.01 0.10 -0.75 4.36 3.76 1wn0A1 GLN 92 HB2 0.04 -0.01 0.08 -0.04 2.15 2.21 1wn0A1 GLN 92 HB3 0.03 0.17 -0.02 -0.04 2.02 2.15 1wn0A1 GLN 92 HG2 0.08 -0.06 0.04 -0.04 2.40 2.42 1wn0A1 GLN 92 HG3 0.05 -0.03 0.01 -0.04 2.39 2.38 1wn0A1 GLN 92 HE21 -0.09 0.03 -0.03 -0.04 6.97 6.84 1wn0A1 GLN 92 HE22 0.09 -0.03 -0.01 -0.04 7.69 7.70 1wn0A1 LYS 93 H 0.03 0.25 -0.14 -0.55 8.42 8.00 1wn0A1 LYS 93 HA 0.09 0.08 0.51 -0.75 4.32 4.25 1wn0A1 LYS 93 HB2 0.03 -0.00 0.12 -0.04 1.87 1.97 1wn0A1 LYS 93 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1wn0A1 LYS 93 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1wn0A1 LYS 93 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 1wn0A1 LYS 93 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 1wn0A1 LYS 93 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.55 1wn0A1 LYS 93 HE2 -0.02 0.10 -0.03 -0.04 2.99 2.99 1wn0A1 LYS 93 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1wn0A1 VAL 94 H 0.09 0.13 -0.17 -0.55 8.24 7.74 1wn0A1 VAL 94 HA 0.13 0.02 0.42 -0.75 4.13 3.94 1wn0A1 VAL 94 HB 0.16 0.12 0.13 -0.04 2.12 2.49 1wn0A1 VAL 94 HG13 0.17 -0.00 -0.08 -0.04 0.97 1.01 1wn0A1 VAL 94 HG23 0.23 -0.01 -0.04 -0.04 0.95 1.09 1wn0A1 LYS 95 H 0.10 0.63 -0.11 -0.55 8.42 8.48 1wn0A1 LYS 95 HA 0.06 -0.00 0.33 -0.75 4.32 3.95 1wn0A1 LYS 95 HB2 0.06 0.01 -0.05 -0.04 1.87 1.84 1wn0A1 LYS 95 HB3 0.09 0.05 0.06 -0.04 1.79 1.96 1wn0A1 LYS 95 HG2 0.06 -0.02 -0.14 -0.04 1.46 1.32 1wn0A1 LYS 95 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1wn0A1 LYS 95 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.57 1wn0A1 LYS 95 HD3 0.08 0.01 -0.06 -0.04 1.68 1.66 1wn0A1 LYS 95 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 1wn0A1 LYS 95 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1wn0A1 PHE 96 H 0.23 0.58 -0.20 -0.55 8.34 8.39 1wn0A1 PHE 96 HA 0.04 -0.03 0.29 -0.75 4.62 4.17 1wn0A1 PHE 96 HB2 0.03 0.02 0.14 -0.04 3.15 3.29 1wn0A1 PHE 96 HB3 0.03 0.11 0.17 -0.04 3.06 3.33 1wn0A1 PHE 96 HD2 0.03 0.01 -0.09 -0.04 7.28 7.19 1wn0A1 PHE 96 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1wn0A1 PHE 96 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 1wn0A1 THR 97 H 0.21 0.62 -0.10 -0.55 8.28 8.46 1wn0A1 THR 97 HA -0.01 -0.02 0.63 -0.75 4.39 4.23 1wn0A1 THR 97 HB 0.13 0.11 0.09 -0.04 4.32 4.62 1wn0A1 THR 97 HG23 0.10 -0.04 -0.05 -0.04 1.22 1.19 1wn0A1 CYS 98 H 0.08 0.62 -0.15 -0.55 8.50 8.50 1wn0A1 CYS 98 HA 0.19 -0.03 0.36 -0.75 4.58 4.35 1wn0A1 CYS 98 HB2 0.03 0.24 0.21 -0.04 2.97 3.42 1wn0A1 CYS 98 HB3 0.01 -0.05 0.01 -0.04 2.97 2.90 1wn0A1 MET 99 H -0.06 0.50 -0.27 -0.55 8.47 8.10 1wn0A1 MET 99 HA 0.00 -0.01 0.35 -0.75 4.52 4.10 1wn0A1 MET 99 HB2 -0.29 0.23 0.16 -0.04 2.15 2.20 1wn0A1 MET 99 HB3 -0.14 -0.08 0.08 -0.04 2.03 1.85 1wn0A1 MET 99 HG2 0.00 -0.06 0.02 -0.04 2.63 2.55 1wn0A1 MET 99 HG3 -0.00 0.02 -0.00 -0.04 2.56 2.53 1wn0A1 MET 99 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.06 1wn0A1 GLN 100 H -0.11 0.55 -0.33 -0.55 8.47 8.03 1wn0A1 GLN 100 HA -0.11 0.04 0.66 -0.75 4.36 4.20 1wn0A1 GLN 100 HB2 -0.16 0.07 0.03 -0.04 2.15 2.06 1wn0A1 GLN 100 HB3 -0.12 -0.08 0.15 -0.04 2.02 1.93 1wn0A1 GLN 100 HG2 -0.33 0.22 0.17 -0.04 2.40 2.41 1wn0A1 GLN 100 HG3 -0.15 -0.05 0.03 -0.04 2.39 2.18 1wn0A1 GLN 100 HE21 -1.04 -0.07 -0.05 -0.04 6.97 5.76 1wn0A1 GLN 100 HE22 -1.81 0.53 0.07 -0.04 7.69 6.44 1wn0A1 PHE 101 H 0.22 0.55 -0.29 -0.55 8.34 8.27 1wn0A1 PHE 101 HA 0.00 0.04 0.54 -0.75 4.62 4.44 1wn0A1 PHE 101 HB2 0.00 0.34 0.14 -0.04 3.15 3.59 1wn0A1 PHE 101 HB3 0.03 -0.10 -0.02 -0.04 3.06 2.93 1wn0A1 PHE 101 HD2 0.02 0.07 0.04 -0.04 7.28 7.37 1wn0A1 PHE 101 HE2 0.01 0.02 -0.10 -0.04 7.38 7.27 1wn0A1 PHE 101 HZ 0.00 0.01 -0.15 -0.04 7.32 7.13 1wn0A1 ARG 102 H 0.07 0.35 -0.30 -0.55 8.46 8.03 1wn0A1 ARG 102 HA 0.07 0.06 0.32 -0.75 4.34 4.04 1wn0A1 ARG 102 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 1wn0A1 ARG 102 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 1wn0A1 ARG 102 HG2 0.03 0.11 0.07 -0.04 1.67 1.84 1wn0A1 ARG 102 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 1wn0A1 ARG 102 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 1wn0A1 ARG 102 HD3 0.12 -0.24 -0.25 -0.04 3.22 2.81 1wn0A1 GLN 103 H -0.01 0.22 -0.11 -0.55 8.47 8.03 1wn0A1 GLN 103 HA -0.02 0.09 0.42 -0.75 4.36 4.10 1wn0A1 GLN 103 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 1wn0A1 GLN 103 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 1wn0A1 GLN 103 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 1wn0A1 GLN 103 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.21 1wn0A1 GLN 103 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.92 1wn0A1 GLN 103 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1wn0A1 LEU 104 H -0.02 0.17 -0.54 -0.55 8.37 7.44 1wn0A1 LEU 104 HA -0.05 0.02 0.29 -0.75 4.35 3.84 1wn0A1 LEU 104 HB2 -0.02 0.08 0.12 -0.04 1.64 1.77 1wn0A1 LEU 104 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1wn0A1 LEU 104 HG -0.10 0.13 0.09 -0.04 1.64 1.71 1wn0A1 LEU 104 HD13 -0.36 -0.03 -0.21 -0.04 0.93 0.29 1wn0A1 LEU 104 HD23 -0.08 -0.04 -0.04 -0.04 0.89 0.68 1wn0A1 CYS 105 H 0.07 0.84 -0.04 -0.55 8.50 8.82 1wn0A1 CYS 105 HA 0.04 -0.02 0.58 -0.75 4.58 4.42 1wn0A1 CYS 105 HB2 0.09 0.12 0.16 -0.04 2.97 3.30 1wn0A1 CYS 105 HB3 0.11 -0.04 -0.03 -0.04 2.97 2.97 1wn0A1 GLN 106 H -0.02 0.71 -0.05 -0.55 8.47 8.56 1wn0A1 GLN 106 HA -0.05 -0.02 0.45 -0.75 4.36 3.99 1wn0A1 GLN 106 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.18 1wn0A1 GLN 106 HB3 -0.04 0.11 0.23 -0.04 2.02 2.28 1wn0A1 GLN 106 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.27 1wn0A1 GLN 106 HG3 -0.05 0.02 -0.23 -0.04 2.39 2.09 1wn0A1 GLN 106 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1wn0A1 GLN 106 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 1wn0A1 ASP 107 H -0.10 0.50 -0.26 -0.55 8.40 7.99 1wn0A1 ASP 107 HA -0.11 0.14 0.57 -0.75 4.63 4.47 1wn0A1 ASP 107 HB2 -0.09 0.03 0.06 -0.04 2.71 2.67 1wn0A1 ASP 107 HB3 -0.10 -0.06 0.04 -0.04 2.70 2.54 1wn0A1 LYS 108 H -0.43 0.31 -0.46 -0.55 8.42 7.29 1wn0A1 LYS 108 HA -2.23 -0.05 0.33 -0.75 4.32 1.61 1wn0A1 LYS 108 HB2 -0.31 0.19 -0.07 -0.04 1.87 1.63 1wn0A1 LYS 108 HB3 -0.54 -0.10 0.24 -0.04 1.79 1.36 1wn0A1 LYS 108 HG2 -0.57 -0.12 0.07 -0.04 1.46 0.80 1wn0A1 LYS 108 HG3 -0.36 0.21 -0.16 -0.04 1.46 1.11 1wn0A1 LYS 108 HD2 -0.10 0.04 -0.03 -0.04 1.69 1.56 1wn0A1 LYS 108 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.61 1wn0A1 LYS 108 HE2 -0.03 0.04 0.02 -0.04 2.99 2.97 1wn0A1 LYS 108 HE3 0.02 -0.05 0.03 -0.04 2.99 2.96 1wn0A1 ASN 109 H -0.25 0.58 -0.06 -0.55 8.53 8.25 1wn0A1 ASN 109 HA -0.02 0.10 0.52 -0.75 4.76 4.61 1wn0A1 ASN 109 HB2 -0.07 0.14 -0.04 -0.04 2.88 2.87 1wn0A1 ASN 109 HB3 -0.05 0.04 0.18 -0.04 2.79 2.91 1wn0A1 ASN 109 HD21 -0.03 0.01 0.01 -0.04 7.03 6.99 1wn0A1 ASN 109 HD22 -0.04 0.08 0.00 -0.04 7.74 7.75 1wn0A1 ARG 110 H 0.20 0.39 0.14 -0.55 8.46 8.64 1wn0A1 ARG 110 HA 0.26 0.07 0.46 -0.75 4.34 4.37 1wn0A1 ARG 110 HB2 0.25 0.08 0.17 -0.04 1.90 2.36 1wn0A1 ARG 110 HB3 0.11 -0.03 0.18 -0.04 1.80 2.01 1wn0A1 ARG 110 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.61 1wn0A1 ARG 110 HG3 0.04 0.05 0.10 -0.04 1.67 1.81 1wn0A1 ARG 110 HD2 0.08 -0.02 0.06 -0.04 3.22 3.30 1wn0A1 ARG 110 HD3 0.04 -0.06 0.01 -0.04 3.22 3.18 1wn0A1 ASP 111 H 0.05 0.14 -0.08 -0.55 8.40 7.96 1wn0A1 ASP 111 HA 0.02 0.12 0.25 -0.75 4.63 4.27 1wn0A1 ASP 111 HB2 0.01 -0.04 0.09 -0.04 2.71 2.72 1wn0A1 ASP 111 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1wn0A1 GLY 112 H 0.01 0.11 -0.32 -0.55 8.43 7.68 1wn0A1 GLY 112 HA2 -0.04 0.06 0.27 -0.51 4.01 3.78 1wn0A1 GLY 112 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 1wn0A1 CYS 113 H 0.04 0.56 -0.12 -0.55 8.50 8.42 1wn0A1 CYS 113 HA -0.22 0.00 0.56 -0.75 4.58 4.16 1wn0A1 CYS 113 HB2 0.17 0.13 0.10 -0.04 2.97 3.33 1wn0A1 CYS 113 HB3 0.28 -0.03 -0.00 -0.04 2.97 3.18 1wn0A1 ILE 114 H 0.03 0.57 -0.17 -0.55 8.25 8.13 1wn0A1 ILE 114 HA 0.05 0.05 0.39 -0.75 4.18 3.91 1wn0A1 ILE 114 HB 0.02 0.10 0.16 -0.04 1.89 2.13 1wn0A1 ILE 114 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.45 1wn0A1 ILE 114 HG13 0.04 0.08 0.06 -0.04 1.21 1.35 1wn0A1 ILE 114 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1wn0A1 ILE 114 HD13 0.02 0.03 -0.03 -0.04 0.88 0.85 1wn0A1 MET 115 H -0.02 0.44 -0.11 -0.55 8.47 8.23 1wn0A1 MET 115 HA -0.01 0.05 0.53 -0.75 4.52 4.34 1wn0A1 MET 115 HB2 -0.05 0.08 0.12 -0.04 2.15 2.25 1wn0A1 MET 115 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.93 1wn0A1 MET 115 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 1wn0A1 MET 115 HG3 -0.01 0.34 0.13 -0.04 2.56 2.97 1wn0A1 MET 115 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1wn0A1 ALA 116 H -0.16 0.68 -0.05 -0.55 8.40 8.32 1wn0A1 ALA 116 HA -0.09 0.00 0.50 -0.75 4.34 4.00 1wn0A1 ALA 116 HB3 -0.59 0.02 0.09 -0.04 1.41 0.89 1wn0A1 LEU 117 H 0.06 0.80 -0.18 -0.55 8.37 8.50 1wn0A1 LEU 117 HA 0.25 -0.02 0.47 -0.75 4.35 4.30 1wn0A1 LEU 117 HB2 0.22 0.07 0.10 -0.04 1.64 1.98 1wn0A1 LEU 117 HB3 0.08 0.11 0.07 -0.04 1.64 1.85 1wn0A1 LEU 117 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 1wn0A1 LEU 117 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 1wn0A1 LEU 117 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 1wn0A1 ALA 118 H 0.02 0.57 -0.20 -0.55 8.40 8.24 1wn0A1 ALA 118 HA -0.01 0.00 0.57 -0.75 4.34 4.15 1wn0A1 ALA 118 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1wn0A1 VAL 119 H 0.01 0.52 -0.12 -0.55 8.24 8.11 1wn0A1 VAL 119 HA 0.01 0.02 0.57 -0.75 4.13 3.98 1wn0A1 VAL 119 HB 0.03 0.12 0.15 -0.04 2.12 2.38 1wn0A1 VAL 119 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 1wn0A1 VAL 119 HG23 0.01 0.04 0.04 -0.04 0.95 0.99 1wn0A1 VAL 120 H 0.06 0.71 -0.11 -0.55 8.24 8.35 1wn0A1 VAL 120 HA 0.08 -0.04 0.53 -0.75 4.13 3.94 1wn0A1 VAL 120 HB 0.17 0.13 0.08 -0.04 2.12 2.46 1wn0A1 VAL 120 HG13 0.05 0.04 -0.01 -0.04 0.97 1.01 1wn0A1 VAL 120 HG23 0.10 -0.03 0.03 -0.04 0.95 1.01 1wn0A1 ARG 121 H -0.03 0.73 -0.08 -0.55 8.46 8.53 1wn0A1 ARG 121 HA -0.19 -0.01 0.41 -0.75 4.34 3.80 1wn0A1 ARG 121 HB2 -0.13 0.11 0.15 -0.04 1.90 2.00 1wn0A1 ARG 121 HB3 -0.15 0.08 0.17 -0.04 1.80 1.86 1wn0A1 ARG 121 HG2 -0.95 -0.04 -0.12 -0.04 1.67 0.52 1wn0A1 ARG 121 HG3 -0.57 -0.03 0.04 -0.04 1.67 1.07 1wn0A1 ARG 121 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 1wn0A1 ARG 121 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 1wn0A1 ASN 122 H -0.06 0.59 -0.16 -0.55 8.53 8.35 1wn0A1 ASN 122 HA -0.04 0.00 0.39 -0.75 4.76 4.35 1wn0A1 ASN 122 HB2 -0.00 0.12 0.20 -0.04 2.88 3.16 1wn0A1 ASN 122 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 1wn0A1 ASN 122 HD21 0.01 -0.06 0.00 -0.04 7.03 6.95 1wn0A1 ASN 122 HD22 0.00 -0.02 0.03 -0.04 7.74 7.72 1wn0A1 GLU 123 H 0.02 0.54 -0.15 -0.55 8.60 8.46 1wn0A1 GLU 123 HA 0.01 0.01 0.32 -0.75 4.29 3.88 1wn0A1 GLU 123 HB2 0.08 0.11 0.11 -0.04 2.09 2.34 1wn0A1 GLU 123 HB3 0.07 -0.13 -0.04 -0.04 1.99 1.84 1wn0A1 GLU 123 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1wn0A1 GLU 123 HG3 0.03 0.07 0.04 -0.04 2.34 2.44 1wn0A1 PHE 124 H 0.13 0.84 -0.09 -0.55 8.34 8.68 1wn0A1 PHE 124 HA 0.07 -0.01 0.74 -0.75 4.62 4.67 1wn0A1 PHE 124 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.16 1wn0A1 PHE 124 HB3 -0.15 0.13 0.17 -0.04 3.06 3.17 1wn0A1 PHE 124 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 1wn0A1 PHE 124 HE2 -0.25 -0.00 -0.07 -0.04 7.38 7.01 1wn0A1 PHE 124 HZ -0.14 0.12 0.07 -0.04 7.32 7.33 1wn0A1 TYR 125 H -0.11 0.75 0.03 -0.55 8.29 8.41 1wn0A1 TYR 125 HA -0.44 -0.03 0.28 -0.75 4.56 3.62 1wn0A1 TYR 125 HB2 -0.06 0.12 0.17 -0.04 3.06 3.25 1wn0A1 TYR 125 HB3 -0.10 -0.05 0.05 -0.04 2.98 2.84 1wn0A1 TYR 125 HD2 -0.09 -0.05 -0.03 -0.04 7.15 6.94 1wn0A1 TYR 125 HE2 0.11 -0.01 -0.02 -0.04 6.85 6.89 1wn0A1 ASP 126 H -0.02 0.50 -0.24 -0.55 8.40 8.10 1wn0A1 ASP 126 HA -0.06 -0.02 0.37 -0.75 4.63 4.16 1wn0A1 ASP 126 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1wn0A1 ASP 126 HB3 -0.04 0.09 0.17 -0.04 2.70 2.88 1wn0A1 LEU 127 H -0.13 0.56 -0.05 -0.55 8.37 8.21 1wn0A1 LEU 127 HA -0.31 -0.01 0.45 -0.75 4.35 3.73 1wn0A1 LEU 127 HB2 -0.11 0.10 0.23 -0.04 1.64 1.82 1wn0A1 LEU 127 HB3 -0.02 0.03 0.20 -0.04 1.64 1.80 1wn0A1 LEU 127 HG -0.36 0.01 0.04 -0.04 1.64 1.29 1wn0A1 LEU 127 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1wn0A1 LEU 127 HD23 -1.39 -0.02 -0.02 -0.04 0.89 -0.58 1wn0A1 ARG 128 H -0.36 0.92 0.08 -0.55 8.46 8.54 1wn0A1 ARG 128 HA 0.07 -0.03 0.44 -0.75 4.34 4.06 1wn0A1 ARG 128 HB2 -0.87 0.01 0.06 -0.04 1.90 1.05 1wn0A1 ARG 128 HB3 -0.36 0.12 0.08 -0.04 1.80 1.60 1wn0A1 ARG 128 HG2 -0.08 -0.02 -0.28 -0.04 1.67 1.24 1wn0A1 ARG 128 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1wn0A1 ARG 128 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1wn0A1 ARG 128 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1wn0A1 ASN 129 H -0.15 0.59 -0.20 -0.55 8.53 8.23 1wn0A1 ASN 129 HA -0.06 -0.01 0.44 -0.75 4.76 4.37 1wn0A1 ASN 129 HB2 -0.08 0.13 0.12 -0.04 2.88 3.01 1wn0A1 ASN 129 HB3 -0.06 -0.07 0.02 -0.04 2.79 2.64 1wn0A1 ASN 129 HD21 -0.09 -0.05 -0.02 -0.04 7.03 6.82 1wn0A1 ASN 129 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.59 1wn0A1 LYS 130 H -0.15 0.52 -0.06 -0.55 8.42 8.18 1wn0A1 LYS 130 HA -0.07 0.01 0.58 -0.75 4.32 4.09 1wn0A1 LYS 130 HB2 -0.34 0.14 0.19 -0.04 1.87 1.82 1wn0A1 LYS 130 HB3 -0.19 -0.07 0.03 -0.04 1.79 1.52 1wn0A1 LYS 130 HG2 -0.13 0.17 0.16 -0.04 1.46 1.62 1wn0A1 LYS 130 HG3 -0.19 -0.04 0.04 -0.04 1.46 1.23 1wn0A1 LYS 130 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.54 1wn0A1 LYS 130 HD3 -0.08 -0.05 0.04 -0.04 1.68 1.55 1wn0A1 LYS 130 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.84 1wn0A1 LYS 130 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.86 1wn0A1 PHE 131 H -0.10 0.68 -0.09 -0.55 8.34 8.28 1wn0A1 PHE 131 HA -0.05 -0.03 0.34 -0.75 4.62 4.12 1wn0A1 PHE 131 HB2 0.01 0.16 0.15 -0.04 3.15 3.43 1wn0A1 PHE 131 HB3 0.03 -0.07 -0.05 -0.04 3.06 2.93 1wn0A1 PHE 131 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.23 1wn0A1 PHE 131 HE2 -0.71 -0.03 -0.03 -0.04 7.38 6.57 1wn0A1 PHE 131 HZ -0.48 0.08 -0.00 -0.04 7.32 6.88 1wn0A1 GLN 132 H 0.07 0.44 -0.33 -0.55 8.47 8.11 1wn0A1 GLN 132 HA 0.07 0.03 0.40 -0.75 4.36 4.11 1wn0A1 GLN 132 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 1wn0A1 GLN 132 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1wn0A1 GLN 132 HG2 0.02 -0.05 0.01 -0.04 2.40 2.35 1wn0A1 GLN 132 HG3 0.05 0.06 0.00 -0.04 2.39 2.46 1wn0A1 GLN 132 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.82 1wn0A1 GLN 132 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1wn0A1 THR 133 H 0.01 0.50 0.03 -0.55 8.28 8.27 1wn0A1 THR 133 HA 0.02 0.01 0.64 -0.75 4.39 4.30 1wn0A1 THR 133 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 1wn0A1 THR 133 HG23 -0.01 0.10 0.11 -0.04 1.22 1.38 1wn0A1 MET 134 H 0.06 0.67 -0.19 -0.55 8.47 8.47 1wn0A1 MET 134 HA 0.07 -0.04 0.45 -0.75 4.52 4.24 1wn0A1 MET 134 HB2 0.14 0.09 0.13 -0.04 2.15 2.46 1wn0A1 MET 134 HB3 0.15 0.21 0.14 -0.04 2.03 2.49 1wn0A1 MET 134 HG2 0.12 -0.03 -0.16 -0.04 2.63 2.52 1wn0A1 MET 134 HG3 0.13 -0.06 0.03 -0.04 2.56 2.62 1wn0A1 MET 134 HE3 0.13 -0.00 -0.04 -0.04 2.10 2.14 1wn0A1 LEU 135 H 0.07 0.51 -0.24 -0.55 8.37 8.16 1wn0A1 LEU 135 HA 0.04 -0.01 0.25 -0.75 4.35 3.88 1wn0A1 LEU 135 HB2 0.03 0.11 0.12 -0.04 1.64 1.86 1wn0A1 LEU 135 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 1wn0A1 LEU 135 HG 0.04 0.19 0.09 -0.04 1.64 1.92 1wn0A1 LEU 135 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1wn0A1 LEU 135 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 1wn0A1 GLN 136 H 0.03 0.37 -0.24 -0.55 8.47 8.08 1wn0A1 GLN 136 HA 0.02 -0.01 0.40 -0.75 4.36 4.02 1wn0A1 GLN 136 HB2 0.02 0.09 0.22 -0.04 2.15 2.44 1wn0A1 GLN 136 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1wn0A1 GLN 136 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1wn0A1 GLN 136 HG3 0.01 -0.03 0.00 -0.04 2.39 2.34 1wn0A1 GLN 136 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1wn0A1 GLN 136 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1wn0A1 LEU 137 H 0.03 0.58 0.01 -0.55 8.37 8.44 1wn0A1 LEU 137 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1wn0A1 LEU 137 HB2 0.04 0.15 0.18 -0.04 1.64 1.96 1wn0A1 LEU 137 HB3 0.03 -0.11 0.06 -0.04 1.64 1.57 1wn0A1 LEU 137 HG 0.02 0.06 0.09 -0.04 1.64 1.77 1wn0A1 LEU 137 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.78 1wn0A1 LEU 137 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1wn0A1 GLU 138 H 0.04 0.38 -0.29 -0.55 8.60 8.17 1wn0A1 GLU 138 HA 0.03 -0.05 0.27 -0.75 4.29 3.79 1wn0A1 GLU 138 HB2 0.04 0.07 0.14 -0.04 2.09 2.29 1wn0A1 GLU 138 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1wn0A1 GLU 138 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1wn0A1 GLU 138 HG3 0.04 -0.04 0.01 -0.04 2.34 2.32 1wn0A1 GLN 139 H 0.02 0.36 -0.13 -0.55 8.47 8.18 1wn0A1 GLN 139 HA 0.01 -0.01 0.32 -0.75 4.36 3.93 1wn0A1 GLN 139 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 1wn0A1 GLN 139 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1wn0A1 GLN 139 HG2 0.01 -0.02 0.06 -0.04 2.40 2.42 1wn0A1 GLN 139 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 1wn0A1 GLN 139 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1wn0A1 GLN 139 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67