============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 30 0.840 54.009 -13.674 -7.241 -99.200 -91.000 PHE 34 1.000 40.532 -13.506 -14.425 -99.200 -91.000 HIS 37 0.900 37.922 -1.501 -12.924 -99.200 -91.000 HIS 46 0.900 26.939 -12.830 -7.096 -99.200 -91.000 PHE 48 1.000 34.935 -13.450 -12.141 -99.200 -91.000 HIS 49 0.900 32.235 -20.791 -11.974 -99.200 -91.000 HIS 51 0.900 30.479 -21.344 -18.003 -99.200 -91.000 HIS 74 0.900 32.480 -24.119 -14.540 -99.200 -91.000 HIS 83 0.900 33.704 -25.401 -9.638 -99.200 -91.000 TYR 87 0.840 42.918 -20.384 -4.472 -99.200 -91.000 HIS 92 0.900 35.225 -28.370 -14.651 -99.200 -91.000 TYR 109 0.840 39.184 -9.074 -2.558 -99.200 -91.000 HIS 125 0.900 38.075 -20.439 -23.739 -99.200 -91.000 HIS 130 0.900 27.338 -19.781 -12.866 -99.200 -91.000 TYR 136 0.840 36.893 -21.470 -4.465 -99.200 -91.000 HIS 139 0.900 28.883 -33.043 -0.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wn1B1 LYS 6 HA -0.01 -0.04 0.21 -0.75 4.32 3.72 2wn1B1 ALA 7 H -0.02 0.13 0.10 -0.55 8.40 8.07 2wn1B1 ALA 7 HA -0.02 0.11 0.62 -0.75 4.34 4.30 2wn1B1 ALA 7 HB3 -0.02 -0.02 0.19 -0.04 1.41 1.52 2wn1B1 SER 8 H -0.02 0.40 0.35 -0.55 8.46 8.65 2wn1B1 SER 8 HA -0.04 0.30 1.12 -0.75 4.49 5.11 2wn1B1 SER 8 HB2 -0.02 -0.05 -0.17 -0.04 3.95 3.67 2wn1B1 SER 8 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2wn1B1 MET 9 H -0.03 0.66 0.40 -0.55 8.47 8.95 2wn1B1 MET 9 HA -0.00 0.16 0.77 -0.75 4.52 4.69 2wn1B1 MET 9 HB2 -0.00 -0.05 0.18 -0.04 2.15 2.24 2wn1B1 MET 9 HB3 -0.01 0.01 -0.15 -0.04 2.03 1.84 2wn1B1 MET 9 HG2 -0.04 0.03 -0.02 -0.04 2.63 2.56 2wn1B1 MET 9 HG3 -0.00 0.04 -0.31 -0.04 2.56 2.24 2wn1B1 MET 9 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 2wn1B1 THR 10 H 0.01 0.19 0.22 -0.55 8.28 8.15 2wn1B1 THR 10 HA 0.04 0.29 1.07 -0.75 4.39 5.04 2wn1B1 THR 10 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2wn1B1 THR 10 HG23 0.03 -0.02 -0.27 -0.04 1.22 0.92 2wn1B1 VAL 11 H 0.07 0.46 0.26 -0.55 8.24 8.48 2wn1B1 VAL 11 HA 0.05 0.15 0.98 -0.75 4.13 4.55 2wn1B1 VAL 11 HB 0.11 -0.02 0.04 -0.04 2.12 2.21 2wn1B1 VAL 11 HG13 0.07 0.06 -0.28 -0.04 0.97 0.78 2wn1B1 VAL 11 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.77 2wn1B1 LYS 12 H 0.04 0.18 0.11 -0.55 8.42 8.19 2wn1B1 LYS 12 HA 0.04 0.12 0.66 -0.75 4.32 4.39 2wn1B1 LYS 12 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 2wn1B1 LYS 12 HB3 0.02 0.00 0.04 -0.04 1.79 1.82 2wn1B1 LYS 12 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2wn1B1 LYS 12 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2wn1B1 LYS 12 HD2 0.02 0.06 -0.05 -0.04 1.69 1.68 2wn1B1 LYS 12 HD3 0.03 0.21 0.17 -0.04 1.68 2.05 2wn1B1 LYS 12 HE2 0.01 -0.09 0.08 -0.04 2.99 2.95 2wn1B1 LYS 12 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2wn1B1 ILE 13 H 0.04 0.65 0.34 -0.55 8.25 8.73 2wn1B1 ILE 13 HA 0.04 0.24 0.88 -0.75 4.18 4.57 2wn1B1 ILE 13 HB 0.04 -0.04 -0.21 -0.04 1.89 1.64 2wn1B1 ILE 13 HG12 0.08 0.02 -0.39 -0.04 1.49 1.16 2wn1B1 ILE 13 HG13 0.10 -0.00 -0.34 -0.04 1.21 0.92 2wn1B1 ILE 13 HG23 0.02 -0.01 -0.35 -0.04 0.93 0.56 2wn1B1 ILE 13 HD13 0.10 0.03 -0.32 -0.04 0.88 0.64 2wn1B1 ASN 14 H 0.01 0.79 0.33 -0.55 8.53 9.11 2wn1B1 ASN 14 HA 0.00 0.12 1.11 -0.75 4.76 5.24 2wn1B1 ASN 14 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 2wn1B1 ASN 14 HB3 -0.00 0.10 -0.00 -0.04 2.79 2.84 2wn1B1 ASN 14 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 2wn1B1 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 2wn1B1 GLU 15 H -0.01 0.60 0.15 -0.55 8.60 8.79 2wn1B1 GLU 15 HA -0.02 0.16 0.62 -0.75 4.29 4.29 2wn1B1 GLU 15 HB2 -0.01 0.12 0.19 -0.04 2.09 2.35 2wn1B1 GLU 15 HB3 -0.01 -0.24 0.11 -0.04 1.99 1.81 2wn1B1 GLU 15 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 2wn1B1 GLU 15 HG3 -0.02 0.12 0.12 -0.04 2.34 2.52 2wn1B1 SER 16 H -0.03 0.76 0.31 -0.55 8.46 8.96 2wn1B1 SER 16 HA -0.02 0.19 1.02 -0.75 4.49 4.92 2wn1B1 SER 16 HB2 -0.05 -0.03 -0.50 -0.04 3.95 3.34 2wn1B1 SER 16 HB3 -0.04 -0.03 -0.25 -0.04 3.93 3.57 2wn1B1 LEU 17 H -0.01 0.39 0.12 -0.55 8.37 8.32 2wn1B1 LEU 17 HA -0.01 0.28 0.85 -0.75 4.35 4.71 2wn1B1 LEU 17 HB2 -0.01 -0.16 -0.18 -0.04 1.64 1.25 2wn1B1 LEU 17 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2wn1B1 LEU 17 HG -0.01 -0.04 -0.33 -0.04 1.64 1.22 2wn1B1 LEU 17 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.73 2wn1B1 LEU 17 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.75 2wn1B1 PRO 18 HA -0.01 0.07 0.29 -0.51 4.44 4.28 2wn1B1 PRO 18 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.21 2wn1B1 PRO 18 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 2wn1B1 PRO 18 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2wn1B1 PRO 18 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 2wn1B1 PRO 18 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2wn1B1 PRO 18 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 2wn1B1 GLN 19 H -0.00 0.01 -0.36 -0.55 8.47 7.57 2wn1B1 GLN 19 HA -0.00 0.18 0.63 -0.75 4.36 4.42 2wn1B1 GLN 19 HB2 -0.00 0.01 -0.11 -0.04 2.15 2.01 2wn1B1 GLN 19 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2wn1B1 GLN 19 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.35 2wn1B1 GLN 19 HG3 -0.00 -0.04 -0.10 -0.04 2.39 2.20 2wn1B1 GLN 19 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2wn1B1 GLN 19 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2wn1B1 GLY 20 H -0.01 0.06 -0.30 -0.55 8.43 7.64 2wn1B1 GLY 20 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2wn1B1 GLY 20 HA3 -0.00 0.05 0.58 -0.51 4.01 4.13 2wn1B1 ASN 21 H -0.00 0.18 0.12 -0.55 8.53 8.28 2wn1B1 ASN 21 HA -0.01 0.30 1.14 -0.75 4.76 5.44 2wn1B1 ASN 21 HB2 -0.00 -0.09 0.12 -0.04 2.88 2.86 2wn1B1 ASN 21 HB3 -0.00 0.15 0.00 -0.04 2.79 2.89 2wn1B1 ASN 21 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.89 2wn1B1 ASN 21 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2wn1B1 GLY 22 H -0.01 0.73 0.14 -0.55 8.43 8.74 2wn1B1 GLY 22 HA2 -0.00 0.08 0.61 -0.51 4.01 4.18 2wn1B1 GLY 22 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.81 2wn1B1 LYS 23 H -0.00 0.08 0.16 -0.55 8.42 8.10 2wn1B1 LYS 23 HA -0.00 0.09 0.46 -0.75 4.32 4.11 2wn1B1 ALA 24 H 0.00 0.09 0.20 -0.55 8.40 8.15 2wn1B1 ALA 24 HA 0.01 0.20 0.82 -0.75 4.34 4.60 2wn1B1 ALA 24 HB3 0.01 -0.00 0.17 -0.04 1.41 1.54 2wn1B1 LEU 25 H 0.01 0.69 0.37 -0.55 8.37 8.89 2wn1B1 LEU 25 HA 0.00 0.14 0.74 -0.75 4.35 4.48 2wn1B1 LEU 25 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.53 2wn1B1 LEU 25 HB3 -0.01 0.09 0.19 -0.04 1.64 1.87 2wn1B1 LEU 25 HG -0.01 -0.03 -0.10 -0.04 1.64 1.47 2wn1B1 LEU 25 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.78 2wn1B1 LEU 25 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 2wn1B1 GLY 26 H 0.02 0.08 -0.05 -0.55 8.43 7.93 2wn1B1 GLY 26 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2wn1B1 GLY 26 HA3 0.05 0.40 1.06 -0.51 4.01 5.01 2wn1B1 THR 27 H 0.10 0.41 0.15 -0.55 8.28 8.40 2wn1B1 THR 27 HA 0.07 0.26 1.06 -0.75 4.39 5.03 2wn1B1 THR 27 HB 0.08 -0.07 0.02 -0.04 4.32 4.32 2wn1B1 THR 27 HG23 0.03 -0.03 -0.26 -0.04 1.22 0.92 2wn1B1 VAL 28 H 0.12 0.39 0.25 -0.55 8.24 8.44 2wn1B1 VAL 28 HA 0.14 0.15 0.58 -0.75 4.13 4.25 2wn1B1 VAL 28 HB 0.21 -0.03 -0.02 -0.04 2.12 2.24 2wn1B1 VAL 28 HG13 0.35 0.01 -0.41 -0.04 0.97 0.88 2wn1B1 VAL 28 HG23 0.19 -0.01 -0.29 -0.04 0.95 0.79 2wn1B1 THR 29 H 0.14 0.81 0.21 -0.55 8.28 8.88 2wn1B1 THR 29 HA 0.06 0.21 1.01 -0.75 4.39 4.92 2wn1B1 THR 29 HB 0.10 -0.01 0.16 -0.04 4.32 4.53 2wn1B1 THR 29 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 2wn1B1 VAL 30 H -0.03 0.66 0.33 -0.55 8.24 8.64 2wn1B1 VAL 30 HA -0.35 0.32 0.99 -0.75 4.13 4.34 2wn1B1 VAL 30 HB -0.13 -0.11 0.06 -0.04 2.12 1.90 2wn1B1 VAL 30 HG13 -0.56 -0.00 -0.23 -0.04 0.97 0.14 2wn1B1 VAL 30 HG23 -0.11 0.03 -0.24 -0.04 0.95 0.59 2wn1B1 THR 31 H -0.19 0.63 0.28 -0.55 8.28 8.45 2wn1B1 THR 31 HA -0.07 0.23 1.17 -0.75 4.39 4.97 2wn1B1 THR 31 HB -0.04 -0.02 0.04 -0.04 4.32 4.26 2wn1B1 THR 31 HG23 -0.02 0.03 -0.22 -0.04 1.22 0.97 2wn1B1 GLU 32 H -0.05 0.73 0.31 -0.55 8.60 9.04 2wn1B1 GLU 32 HA -0.04 0.06 0.63 -0.75 4.29 4.18 2wn1B1 GLU 32 HB2 -0.03 -0.07 0.25 -0.04 2.09 2.20 2wn1B1 GLU 32 HB3 -0.03 0.11 0.07 -0.04 1.99 2.10 2wn1B1 GLU 32 HG2 -0.04 -0.00 -0.09 -0.04 2.34 2.17 2wn1B1 GLU 32 HG3 -0.04 0.10 0.06 -0.04 2.34 2.42 2wn1B1 THR 33 H -0.01 0.39 0.19 -0.55 8.28 8.29 2wn1B1 THR 33 HA -0.02 0.21 0.85 -0.75 4.39 4.68 2wn1B1 THR 33 HB 0.07 -0.07 0.16 -0.04 4.32 4.43 2wn1B1 THR 33 HG23 0.02 0.06 -0.17 -0.04 1.22 1.09 2wn1B1 ALA 34 H -0.10 0.17 0.14 -0.55 8.40 8.07 2wn1B1 ALA 34 HA -0.20 0.14 0.52 -0.75 4.34 4.04 2wn1B1 ALA 34 HB3 -0.45 0.01 0.12 -0.04 1.41 1.05 2wn1B1 TYR 35 H 0.00 -0.03 -0.56 -0.55 8.29 7.16 2wn1B1 TYR 35 HA 0.01 0.23 0.88 -0.75 4.56 4.93 2wn1B1 TYR 35 HB2 0.01 -0.01 -0.06 -0.04 3.06 2.96 2wn1B1 TYR 35 HB3 0.02 0.03 0.10 -0.04 2.98 3.08 2wn1B1 TYR 35 HD2 0.00 0.01 -0.04 -0.04 7.15 7.09 2wn1B1 TYR 35 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2wn1B1 GLY 36 H 0.02 0.13 -0.09 -0.55 8.43 7.95 2wn1B1 GLY 36 HA2 0.03 0.16 0.39 -0.51 4.01 4.08 2wn1B1 GLY 36 HA3 0.08 0.25 0.84 -0.51 4.01 4.66 2wn1B1 LEU 37 H 0.05 0.50 0.14 -0.55 8.37 8.51 2wn1B1 LEU 37 HA -0.07 0.17 0.52 -0.75 4.35 4.22 2wn1B1 LEU 37 HB2 0.06 0.03 0.06 -0.04 1.64 1.76 2wn1B1 LEU 37 HB3 -0.36 -0.01 -0.17 -0.04 1.64 1.06 2wn1B1 LEU 37 HG 0.00 -0.02 -0.49 -0.04 1.64 1.10 2wn1B1 LEU 37 HD13 -0.04 0.02 -0.29 -0.04 0.93 0.58 2wn1B1 LEU 37 HD23 -0.06 -0.05 -0.51 -0.04 0.89 0.23 2wn1B1 LEU 38 H -0.09 0.71 0.36 -0.55 8.37 8.80 2wn1B1 LEU 38 HA 0.11 0.17 0.89 -0.75 4.35 4.76 2wn1B1 LEU 38 HB2 0.03 0.00 -0.06 -0.04 1.64 1.57 2wn1B1 LEU 38 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 2wn1B1 LEU 38 HG 0.02 0.01 -0.41 -0.04 1.64 1.22 2wn1B1 LEU 38 HD13 0.03 0.03 -0.37 -0.04 0.93 0.58 2wn1B1 LEU 38 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 2wn1B1 PHE 39 H 0.39 0.75 0.25 -0.55 8.34 9.18 2wn1B1 PHE 39 HA 0.07 0.29 0.94 -0.75 4.62 5.17 2wn1B1 PHE 39 HB2 0.22 0.05 0.22 -0.04 3.15 3.59 2wn1B1 PHE 39 HB3 0.25 -0.02 -0.07 -0.04 3.06 3.18 2wn1B1 PHE 39 HD2 0.07 0.08 -0.09 -0.04 7.28 7.29 2wn1B1 PHE 39 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 2wn1B1 PHE 39 HZ -0.05 -0.02 -0.13 -0.04 7.32 7.08 2wn1B1 THR 40 H 0.05 0.67 0.21 -0.55 8.28 8.67 2wn1B1 THR 40 HA -0.02 0.18 0.86 -0.75 4.39 4.65 2wn1B1 THR 40 HB 0.01 -0.08 0.16 -0.04 4.32 4.37 2wn1B1 THR 40 HG23 -0.18 0.04 -0.10 -0.04 1.22 0.94 2wn1B1 PRO 41 HA -0.01 0.03 0.49 -0.51 4.44 4.44 2wn1B1 PRO 41 HB2 -0.08 0.16 -0.33 -0.04 2.28 1.98 2wn1B1 PRO 41 HB3 -0.08 0.01 -0.02 -0.04 2.02 1.88 2wn1B1 PRO 41 HG2 -0.04 -0.02 -0.25 -0.04 2.03 1.68 2wn1B1 PRO 41 HG3 -0.05 0.07 -0.08 -0.04 2.03 1.93 2wn1B1 PRO 41 HD2 -0.10 0.11 -0.39 -0.04 3.68 3.26 2wn1B1 PRO 41 HD3 -0.01 0.28 0.13 -0.04 3.65 4.01 2wn1B1 HIS 42 H 0.06 0.63 0.25 -0.55 8.41 8.80 2wn1B1 HIS 42 HA 0.02 0.17 0.66 -0.75 4.63 4.73 2wn1B1 HIS 42 HB2 0.02 -0.14 0.13 -0.04 3.26 3.24 2wn1B1 HIS 42 HB3 0.02 -0.05 0.22 -0.04 3.20 3.34 2wn1B1 HIS 42 HD2 0.03 -0.10 -0.21 -0.04 6.97 6.65 2wn1B1 HIS 42 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2wn1B1 LEU 43 H 0.00 0.34 0.16 -0.55 8.37 8.32 2wn1B1 LEU 43 HA 0.03 0.35 0.87 -0.75 4.35 4.85 2wn1B1 LEU 43 HB2 -0.04 -0.10 0.04 -0.04 1.64 1.51 2wn1B1 LEU 43 HB3 -0.02 0.09 0.04 -0.04 1.64 1.70 2wn1B1 LEU 43 HG 0.01 -0.12 -0.01 -0.04 1.64 1.48 2wn1B1 LEU 43 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 2wn1B1 LEU 43 HD23 0.04 -0.02 -0.37 -0.04 0.89 0.50 2wn1B1 THR 44 H -0.00 0.55 0.38 -0.55 8.28 8.66 2wn1B1 THR 44 HA 0.00 0.05 0.80 -0.75 4.39 4.49 2wn1B1 THR 44 HB 0.02 0.03 -0.17 -0.04 4.32 4.15 2wn1B1 THR 44 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 2wn1B1 GLY 45 H -0.00 0.13 0.07 -0.55 8.43 8.08 2wn1B1 GLY 45 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2wn1B1 GLY 45 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2wn1B1 LEU 46 H -0.02 0.61 -0.00 -0.55 8.37 8.41 2wn1B1 LEU 46 HA -0.06 0.14 0.85 -0.75 4.35 4.52 2wn1B1 LEU 46 HB2 -0.07 0.02 -0.23 -0.04 1.64 1.32 2wn1B1 LEU 46 HB3 -0.22 0.06 -0.09 -0.04 1.64 1.35 2wn1B1 LEU 46 HG -0.07 0.06 -0.37 -0.04 1.64 1.21 2wn1B1 LEU 46 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.51 2wn1B1 LEU 46 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.59 2wn1B1 ALA 47 H -0.00 0.12 0.06 -0.55 8.40 8.02 2wn1B1 ALA 47 HA 0.05 0.07 0.52 -0.75 4.34 4.22 2wn1B1 ALA 47 HB3 0.16 0.01 0.06 -0.04 1.41 1.59 2wn1B1 PRO 48 HA 0.04 0.10 0.25 -0.51 4.44 4.32 2wn1B1 PRO 48 HB2 -0.00 -0.07 -0.01 -0.04 2.28 2.15 2wn1B1 PRO 48 HB3 0.00 -0.04 -0.10 -0.04 2.02 1.84 2wn1B1 PRO 48 HG2 0.01 -0.05 0.12 -0.04 2.03 2.07 2wn1B1 PRO 48 HG3 0.01 0.15 0.14 -0.04 2.03 2.29 2wn1B1 PRO 48 HD2 0.03 0.01 0.19 -0.04 3.68 3.87 2wn1B1 PRO 48 HD3 0.03 0.18 0.27 -0.04 3.65 4.08 2wn1B1 GLY 49 H -0.00 0.48 0.30 -0.55 8.43 8.66 2wn1B1 GLY 49 HA2 -0.06 -0.07 0.31 -0.51 4.01 3.68 2wn1B1 GLY 49 HA3 -0.11 0.20 0.86 -0.51 4.01 4.45 2wn1B1 ILE 50 H -0.15 0.12 0.13 -0.55 8.25 7.80 2wn1B1 ILE 50 HA -0.05 0.33 0.90 -0.75 4.18 4.61 2wn1B1 ILE 50 HB -0.09 -0.07 0.12 -0.04 1.89 1.81 2wn1B1 ILE 50 HG12 -0.06 0.06 -0.15 -0.04 1.49 1.31 2wn1B1 ILE 50 HG13 -0.07 -0.11 -0.20 -0.04 1.21 0.78 2wn1B1 ILE 50 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2wn1B1 ILE 50 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.75 2wn1B1 HIS 51 H 0.06 0.62 0.24 -0.55 8.41 8.78 2wn1B1 HIS 51 HA 0.01 0.35 0.75 -0.75 4.63 4.99 2wn1B1 HIS 51 HB2 -0.06 -0.09 0.04 -0.04 3.26 3.11 2wn1B1 HIS 51 HB3 0.02 0.11 -0.02 -0.04 3.20 3.26 2wn1B1 HIS 51 HD2 -0.05 0.01 -0.24 -0.04 6.97 6.65 2wn1B1 HIS 51 HE1 0.00 -0.12 0.03 -0.04 7.75 7.62 2wn1B1 GLY 52 H 0.15 0.77 0.22 -0.55 8.43 9.02 2wn1B1 GLY 52 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 2wn1B1 GLY 52 HA3 0.11 0.03 0.27 -0.51 4.01 3.91 2wn1B1 PHE 53 H -0.32 0.16 0.06 -0.55 8.34 7.68 2wn1B1 PHE 53 HA -0.16 0.38 0.98 -0.75 4.62 5.07 2wn1B1 PHE 53 HB2 -0.07 -0.10 -0.06 -0.04 3.15 2.89 2wn1B1 PHE 53 HB3 -0.13 0.23 0.11 -0.04 3.06 3.22 2wn1B1 PHE 53 HD2 -0.12 0.19 -0.03 -0.04 7.28 7.28 2wn1B1 PHE 53 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 2wn1B1 PHE 53 HZ 0.03 -0.07 -0.18 -0.04 7.32 7.06 2wn1B1 HIS 54 H -0.06 0.49 0.24 -0.55 8.41 8.54 2wn1B1 HIS 54 HA -0.24 0.21 1.17 -0.75 4.63 5.02 2wn1B1 HIS 54 HB2 0.17 -0.02 -0.14 -0.04 3.26 3.23 2wn1B1 HIS 54 HB3 -0.51 0.05 0.04 -0.04 3.20 2.73 2wn1B1 HIS 54 HD2 -0.01 0.04 -0.08 -0.04 6.97 6.87 2wn1B1 HIS 54 HE1 -0.12 0.05 -0.08 -0.04 7.75 7.55 2wn1B1 LEU 55 H -0.11 0.64 0.38 -0.55 8.37 8.73 2wn1B1 LEU 55 HA 0.04 0.28 0.99 -0.75 4.35 4.90 2wn1B1 LEU 55 HB2 -0.11 -0.13 0.24 -0.04 1.64 1.60 2wn1B1 LEU 55 HB3 -0.07 0.08 -0.02 -0.04 1.64 1.59 2wn1B1 LEU 55 HG -0.17 -0.02 -0.09 -0.04 1.64 1.32 2wn1B1 LEU 55 HD13 0.04 0.01 -0.07 -0.04 0.93 0.86 2wn1B1 LEU 55 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 2wn1B1 HIS 56 H 0.24 0.75 0.31 -0.55 8.41 9.17 2wn1B1 HIS 56 HA 0.08 0.01 1.02 -0.75 4.63 4.98 2wn1B1 HIS 56 HB2 0.08 -0.04 0.10 -0.04 3.26 3.36 2wn1B1 HIS 56 HB3 0.06 0.26 -0.09 -0.04 3.20 3.39 2wn1B1 HIS 56 HD2 0.21 0.01 -0.42 -0.04 6.97 6.73 2wn1B1 HIS 56 HE1 0.07 -0.08 -0.13 -0.04 7.75 7.57 2wn1B1 GLU 57 H 0.06 0.45 0.01 -0.55 8.60 8.58 2wn1B1 GLU 57 HA 0.12 -0.05 0.24 -0.75 4.29 3.84 2wn1B1 GLU 57 HB2 0.07 -0.02 0.15 -0.04 2.09 2.25 2wn1B1 GLU 57 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.99 2wn1B1 GLU 57 HG2 -0.00 -0.10 -0.15 -0.04 2.34 2.05 2wn1B1 GLU 57 HG3 -0.03 0.08 -0.48 -0.04 2.34 1.87 2wn1B1 LYS 58 H 0.12 0.50 0.06 -0.55 8.42 8.54 2wn1B1 LYS 58 HA 0.06 0.16 0.45 -0.75 4.32 4.24 2wn1B1 LYS 58 HB2 0.05 0.10 -0.02 -0.04 1.87 1.96 2wn1B1 LYS 58 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 2wn1B1 LYS 58 HG2 0.04 -0.00 -0.06 -0.04 1.46 1.39 2wn1B1 LYS 58 HG3 0.06 -0.13 -0.07 -0.04 1.46 1.28 2wn1B1 PRO 59 HA 0.02 0.02 0.15 -0.51 4.44 4.12 2wn1B1 PRO 59 HB2 -0.02 -0.06 0.20 -0.04 2.28 2.36 2wn1B1 PRO 59 HB3 -0.04 -0.05 -0.04 -0.04 2.02 1.86 2wn1B1 PRO 59 HG2 -0.05 -0.07 0.11 -0.04 2.03 1.98 2wn1B1 PRO 59 HG3 -0.12 0.51 0.14 -0.04 2.03 2.51 2wn1B1 PRO 59 HD2 -0.00 0.01 0.09 -0.04 3.68 3.74 2wn1B1 PRO 59 HD3 -0.01 0.18 0.28 -0.04 3.65 4.06 2wn1B1 SER 60 H 0.03 0.69 0.05 -0.55 8.46 8.68 2wn1B1 SER 60 HA 0.00 0.06 0.54 -0.75 4.49 4.33 2wn1B1 SER 60 HB2 0.01 0.11 -0.31 -0.04 3.95 3.71 2wn1B1 SER 60 HB3 0.01 0.17 -0.40 -0.04 3.93 3.68 2wn1B1 CYS 61 H -0.00 0.14 0.02 -0.55 8.50 8.12 2wn1B1 CYS 61 HA -0.03 0.26 0.73 -0.75 4.58 4.79 2wn1B1 CYS 61 HB2 -0.01 -0.01 -0.05 -0.04 2.97 2.86 2wn1B1 CYS 61 HB3 -0.02 0.06 0.06 -0.04 2.97 3.02 2wn1B1 ALA 62 H -0.01 0.02 -0.12 -0.55 8.40 7.75 2wn1B1 ALA 62 HA -0.01 0.17 0.52 -0.75 4.34 4.27 2wn1B1 ALA 62 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2wn1B1 PRO 63 HA -0.01 0.02 0.57 -0.51 4.44 4.52 2wn1B1 PRO 63 HB2 -0.00 0.00 -0.09 -0.04 2.28 2.15 2wn1B1 PRO 63 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 2wn1B1 PRO 63 HG2 -0.01 0.11 -0.38 -0.04 2.03 1.71 2wn1B1 PRO 63 HG3 -0.01 0.18 -0.09 -0.04 2.03 2.07 2wn1B1 PRO 63 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 2wn1B1 PRO 63 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 2wn1B1 GLY 64 H -0.00 0.50 0.33 -0.55 8.43 8.71 2wn1B1 GLY 64 HA2 -0.00 0.17 0.66 -0.51 4.01 4.33 2wn1B1 GLY 64 HA3 0.00 0.01 0.24 -0.51 4.01 3.75 2wn1B1 MET 65 H 0.00 0.18 0.12 -0.55 8.47 8.22 2wn1B1 MET 65 HA 0.00 0.44 1.04 -0.75 4.52 5.24 2wn1B1 MET 65 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 2wn1B1 MET 65 HB3 0.00 -0.07 -0.07 -0.04 2.03 1.85 2wn1B1 MET 65 HG2 0.00 -0.05 -0.21 -0.04 2.63 2.33 2wn1B1 MET 65 HG3 0.00 -0.01 -0.08 -0.04 2.56 2.43 2wn1B1 MET 65 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 2wn1B1 LYS 66 H 0.00 0.62 0.15 -0.55 8.42 8.64 2wn1B1 LYS 66 HA 0.00 0.12 0.85 -0.75 4.32 4.54 2wn1B1 ASP 67 H 0.00 0.20 0.10 -0.55 8.40 8.16 2wn1B1 ASP 67 HA 0.00 0.05 0.33 -0.75 4.63 4.25 2wn1B1 GLY 68 H 0.00 0.02 -0.47 -0.55 8.43 7.43 2wn1B1 GLY 68 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 2wn1B1 GLY 68 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 2wn1B1 LYS 69 H 0.00 0.40 -0.40 -0.55 8.42 7.86 2wn1B1 LYS 69 HA 0.00 0.16 0.74 -0.75 4.32 4.47 2wn1B1 ALA 70 H 0.00 0.13 0.17 -0.55 8.40 8.15 2wn1B1 ALA 70 HA -0.00 0.23 0.87 -0.75 4.34 4.69 2wn1B1 ALA 70 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2wn1B1 VAL 71 H -0.00 0.61 0.33 -0.55 8.24 8.63 2wn1B1 VAL 71 HA 0.00 0.24 0.94 -0.75 4.13 4.55 2wn1B1 VAL 71 HB 0.00 -0.10 0.02 -0.04 2.12 2.00 2wn1B1 VAL 71 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2wn1B1 VAL 71 HG23 0.00 0.01 -0.23 -0.04 0.95 0.70 2wn1B1 PRO 72 HA -0.02 0.08 0.23 -0.51 4.44 4.22 2wn1B1 PRO 72 HB2 -0.03 0.24 0.03 -0.04 2.28 2.48 2wn1B1 PRO 72 HB3 -0.02 0.06 -0.43 -0.04 2.02 1.58 2wn1B1 PRO 72 HG2 -0.01 0.08 0.07 -0.04 2.03 2.14 2wn1B1 PRO 72 HG3 -0.01 -0.10 -0.20 -0.04 2.03 1.68 2wn1B1 PRO 72 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2wn1B1 PRO 72 HD3 -0.00 0.25 0.22 -0.04 3.65 4.08 2wn1B1 ALA 73 H -0.03 0.18 -0.15 -0.55 8.40 7.86 2wn1B1 ALA 73 HA -0.04 0.10 -0.23 -0.75 4.34 3.42 2wn1B1 ALA 73 HB3 -0.09 0.04 -0.17 -0.04 1.41 1.16 2wn1B1 LEU 74 H -0.02 0.19 -0.32 -0.55 8.37 7.68 2wn1B1 LEU 74 HA -0.01 0.13 0.35 -0.75 4.35 4.07 2wn1B1 LEU 74 HB2 -0.00 0.07 -0.10 -0.04 1.64 1.57 2wn1B1 LEU 74 HB3 -0.00 -0.08 -0.06 -0.04 1.64 1.46 2wn1B1 LEU 74 HG 0.01 -0.02 -0.15 -0.04 1.64 1.43 2wn1B1 LEU 74 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2wn1B1 LEU 74 HD23 0.00 -0.04 -0.25 -0.04 0.89 0.56 2wn1B1 ALA 75 H -0.01 0.52 -0.35 -0.55 8.40 8.01 2wn1B1 ALA 75 HA 0.01 0.01 0.25 -0.75 4.34 3.86 2wn1B1 ALA 75 HB3 0.00 -0.00 -0.10 -0.04 1.41 1.27 2wn1B1 ALA 76 H -0.01 0.32 -0.82 -0.55 8.40 7.34 2wn1B1 ALA 76 HA 0.04 0.08 0.48 -0.75 4.34 4.20 2wn1B1 ALA 76 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 2wn1B1 GLY 77 H 0.05 0.37 -0.31 -0.55 8.43 7.99 2wn1B1 GLY 77 HA2 0.05 0.01 0.27 -0.51 4.01 3.83 2wn1B1 GLY 77 HA3 0.06 -0.03 0.49 -0.51 4.01 4.02 2wn1B1 GLY 78 H -0.00 0.03 0.11 -0.55 8.43 8.02 2wn1B1 GLY 78 HA2 -0.14 0.16 0.48 -0.51 4.01 4.00 2wn1B1 GLY 78 HA3 -0.17 -0.04 0.37 -0.51 4.01 3.66 2wn1B1 HIS 79 H -0.50 0.05 0.10 -0.55 8.41 7.52 2wn1B1 HIS 79 HA -0.53 0.29 0.71 -0.75 4.63 4.35 2wn1B1 HIS 79 HB2 -1.00 -0.13 0.04 -0.04 3.26 2.14 2wn1B1 HIS 79 HB3 -0.35 0.06 -0.05 -0.04 3.20 2.82 2wn1B1 HIS 79 HD2 -1.09 0.14 -0.28 -0.04 6.97 5.69 2wn1B1 HIS 79 HE1 -0.66 0.00 -0.05 -0.04 7.75 7.00 2wn1B1 LEU 80 H -0.11 0.78 0.29 -0.55 8.37 8.78 2wn1B1 LEU 80 HA -0.10 0.02 0.41 -0.75 4.35 3.93 2wn1B1 LEU 80 HB2 -0.29 0.16 -0.16 -0.04 1.64 1.31 2wn1B1 LEU 80 HB3 -0.16 -0.10 0.10 -0.04 1.64 1.44 2wn1B1 LEU 80 HG -0.14 -0.16 -0.22 -0.04 1.64 1.09 2wn1B1 LEU 80 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 2wn1B1 LEU 80 HD23 -0.41 0.04 -0.09 -0.04 0.89 0.40 2wn1B1 ASP 81 H -0.02 0.19 0.10 -0.55 8.40 8.12 2wn1B1 ASP 81 HA 0.05 -0.03 0.86 -0.75 4.63 4.76 2wn1B1 ASP 81 HB2 0.13 0.15 -0.25 -0.04 2.71 2.70 2wn1B1 ASP 81 HB3 0.05 0.09 0.17 -0.04 2.70 2.98 2wn1B1 PRO 82 HA 0.02 0.12 0.39 -0.51 4.44 4.46 2wn1B1 PRO 82 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 2wn1B1 PRO 82 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 2wn1B1 PRO 82 HG2 -0.01 0.11 0.03 -0.04 2.03 2.12 2wn1B1 PRO 82 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2wn1B1 PRO 82 HD2 -0.01 0.09 0.12 -0.04 3.68 3.83 2wn1B1 PRO 82 HD3 -0.03 0.07 -0.20 -0.04 3.65 3.44 2wn1B1 ASN 83 H 0.01 0.05 -0.24 -0.55 8.53 7.80 2wn1B1 ASN 83 HA 0.01 0.19 0.60 -0.75 4.76 4.80 2wn1B1 ASN 83 HB2 -0.00 -0.03 0.01 -0.04 2.88 2.81 2wn1B1 ASN 83 HB3 -0.00 0.06 0.03 -0.04 2.79 2.83 2wn1B1 ASN 83 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 2wn1B1 ASN 83 HD22 -0.01 0.05 0.01 -0.04 7.74 7.76 2wn1B1 LYS 84 H 0.03 0.38 -0.41 -0.55 8.42 7.86 2wn1B1 LYS 84 HA 0.04 -0.01 0.31 -0.75 4.32 3.90 2wn1B1 LYS 84 HB2 0.01 0.20 -0.10 -0.04 1.87 1.93 2wn1B1 LYS 84 HB3 0.02 -0.05 0.17 -0.04 1.79 1.89 2wn1B1 THR 85 H 0.02 -0.03 -0.20 -0.55 8.28 7.52 2wn1B1 THR 85 HA -0.02 0.21 0.47 -0.75 4.39 4.29 2wn1B1 THR 85 HB -0.07 0.24 0.00 -0.04 4.32 4.45 2wn1B1 THR 85 HG23 -0.03 -0.01 -0.28 -0.04 1.22 0.86 2wn1B1 GLY 86 H 0.07 -0.03 -0.12 -0.55 8.43 7.80 2wn1B1 GLY 86 HA2 0.16 -0.04 0.25 -0.51 4.01 3.87 2wn1B1 GLY 86 HA3 0.04 0.12 0.35 -0.51 4.01 4.01 2wn1B1 VAL 87 H -0.39 0.07 -0.17 -0.55 8.24 7.19 2wn1B1 VAL 87 HA -0.07 0.07 0.65 -0.75 4.13 4.03 2wn1B1 VAL 87 HB -0.06 0.19 -0.22 -0.04 2.12 1.99 2wn1B1 VAL 87 HG13 -0.12 -0.05 -0.12 -0.04 0.97 0.64 2wn1B1 VAL 87 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2wn1B1 HIS 88 H 0.05 0.16 0.07 -0.55 8.41 8.15 2wn1B1 HIS 88 HA -0.14 0.04 0.74 -0.75 4.63 4.51 2wn1B1 HIS 88 HB2 0.23 0.02 0.02 -0.04 3.26 3.49 2wn1B1 HIS 88 HB3 0.06 -0.06 -0.01 -0.04 3.20 3.14 2wn1B1 HIS 88 HD2 0.09 -0.04 -0.54 -0.04 6.97 6.43 2wn1B1 HIS 88 HE1 -0.15 0.12 -0.11 -0.04 7.75 7.56 2wn1B1 LEU 89 H -0.34 0.10 0.14 -0.55 8.37 7.73 2wn1B1 LEU 89 HA -0.03 0.41 0.88 -0.75 4.35 4.85 2wn1B1 LEU 89 HB2 -0.13 -0.02 -0.16 -0.04 1.64 1.29 2wn1B1 LEU 89 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 2wn1B1 LEU 89 HG -0.08 -0.11 -0.65 -0.04 1.64 0.76 2wn1B1 LEU 89 HD13 -0.05 0.01 -0.32 -0.04 0.93 0.53 2wn1B1 LEU 89 HD23 0.01 0.04 0.04 -0.04 0.89 0.93 2wn1B1 GLY 90 H -0.53 -0.10 0.04 -0.55 8.43 7.29 2wn1B1 GLY 90 HA2 -0.40 0.04 0.23 -0.51 4.01 3.37 2wn1B1 GLY 90 HA3 -0.43 0.17 0.49 -0.51 4.01 3.73 2wn1B1 PRO 91 HA -0.34 0.35 0.44 -0.51 4.44 4.38 2wn1B1 PRO 91 HB2 -1.14 0.02 0.02 -0.04 2.28 1.15 2wn1B1 PRO 91 HB3 -0.42 0.08 0.15 -0.04 2.02 1.79 2wn1B1 PRO 91 HG2 -1.06 0.00 -0.02 -0.04 2.03 0.91 2wn1B1 PRO 91 HG3 -0.59 0.10 -0.79 -0.04 2.03 0.71 2wn1B1 PRO 91 HD2 -1.42 0.09 0.13 -0.04 3.68 2.44 2wn1B1 PRO 91 HD3 -1.60 0.04 0.10 -0.04 3.65 2.15 2wn1B1 TYR 92 H -0.41 0.11 -0.27 -0.55 8.29 7.18 2wn1B1 TYR 92 HA -0.06 0.22 0.83 -0.75 4.56 4.79 2wn1B1 TYR 92 HB2 -0.07 0.01 0.01 -0.04 3.06 2.97 2wn1B1 TYR 92 HB3 -0.04 -0.01 0.13 -0.04 2.98 3.03 2wn1B1 TYR 92 HD2 -0.06 0.05 -0.06 -0.04 7.15 7.04 2wn1B1 TYR 92 HE2 0.01 0.06 0.03 -0.04 6.85 6.91 2wn1B1 ASN 93 H -0.10 0.31 -0.31 -0.55 8.53 7.88 2wn1B1 ASN 93 HA 0.00 0.15 0.95 -0.75 4.76 5.11 2wn1B1 ASN 93 HB2 -0.01 0.06 -0.09 -0.04 2.88 2.80 2wn1B1 ASN 93 HB3 -0.07 0.08 -0.01 -0.04 2.79 2.74 2wn1B1 ASN 93 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2wn1B1 ASN 93 HD22 -0.01 0.13 0.01 -0.04 7.74 7.83 2wn1B1 ASP 94 H -0.01 0.20 0.09 -0.55 8.40 8.13 2wn1B1 ASP 94 HA -0.03 0.16 0.33 -0.75 4.63 4.33 2wn1B1 ASP 94 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.71 2wn1B1 ASP 94 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 2wn1B1 LYS 95 H -0.04 0.02 -0.58 -0.55 8.42 7.26 2wn1B1 LYS 95 HA -0.04 0.16 0.49 -0.75 4.32 4.18 2wn1B1 LYS 95 HB2 -0.04 -0.01 -0.03 -0.04 1.87 1.75 2wn1B1 LYS 95 HB3 -0.04 0.02 0.09 -0.04 1.79 1.82 2wn1B1 LYS 95 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 2wn1B1 LYS 95 HG3 -0.02 -0.08 -0.09 -0.04 1.46 1.23 2wn1B1 LYS 95 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2wn1B1 LYS 95 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 2wn1B1 LYS 95 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2wn1B1 LYS 95 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wn1B1 GLY 96 H -0.09 0.34 -0.46 -0.55 8.43 7.68 2wn1B1 GLY 96 HA2 -0.20 0.19 0.86 -0.51 4.01 4.35 2wn1B1 GLY 96 HA3 -0.20 -0.13 0.23 -0.51 4.01 3.41 2wn1B1 HIS 97 H -0.49 0.34 0.27 -0.55 8.41 7.98 2wn1B1 HIS 97 HA -0.05 -0.09 0.45 -0.75 4.63 4.19 2wn1B1 HIS 97 HB2 -0.11 -0.06 0.09 -0.04 3.26 3.14 2wn1B1 HIS 97 HB3 -0.04 0.18 -0.06 -0.04 3.20 3.23 2wn1B1 HIS 97 HD2 0.30 -0.04 -0.08 -0.04 6.97 7.11 2wn1B1 HIS 97 HE1 0.01 0.00 -0.17 -0.04 7.75 7.55 2wn1B1 LEU 98 H 0.01 0.00 0.31 -0.55 8.37 8.15 2wn1B1 LEU 98 HA -0.05 0.14 0.41 -0.75 4.35 4.09 2wn1B1 LEU 98 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 2wn1B1 LEU 98 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 2wn1B1 LEU 98 HG -0.03 0.02 -0.09 -0.04 1.64 1.49 2wn1B1 LEU 98 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 2wn1B1 LEU 98 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2wn1B1 GLY 99 H -0.05 0.35 -0.38 -0.55 8.43 7.80 2wn1B1 GLY 99 HA2 -0.11 0.13 0.51 -0.51 4.01 4.02 2wn1B1 GLY 99 HA3 -0.13 0.07 0.43 -0.51 4.01 3.86 2wn1B1 ASP 100 H -0.13 0.44 -0.59 -0.55 8.40 7.58 2wn1B1 ASP 100 HA -0.09 0.04 0.68 -0.75 4.63 4.51 2wn1B1 ASP 100 HB2 -0.23 0.31 -0.03 -0.04 2.71 2.72 2wn1B1 ASP 100 HB3 -0.29 -0.16 -0.19 -0.04 2.70 2.02 2wn1B1 LEU 101 H -0.09 0.33 0.34 -0.55 8.37 8.41 2wn1B1 LEU 101 HA -0.21 0.10 0.80 -0.75 4.35 4.29 2wn1B1 LEU 101 HB2 -0.30 0.28 0.06 -0.04 1.64 1.64 2wn1B1 LEU 101 HB3 -0.39 -0.04 0.05 -0.04 1.64 1.22 2wn1B1 LEU 101 HG -0.38 0.01 0.00 -0.04 1.64 1.23 2wn1B1 LEU 101 HD13 -1.35 -0.02 -0.24 -0.04 0.93 -0.72 2wn1B1 LEU 101 HD23 -0.33 -0.01 -0.25 -0.04 0.89 0.25 2wn1B1 PRO 102 HA 0.05 -0.03 0.53 -0.51 4.44 4.48 2wn1B1 PRO 102 HB2 0.16 0.09 -0.05 -0.04 2.28 2.44 2wn1B1 PRO 102 HB3 0.18 -0.03 0.13 -0.04 2.02 2.25 2wn1B1 PRO 102 HG2 0.10 0.01 -0.09 -0.04 2.03 2.01 2wn1B1 PRO 102 HG3 -0.13 0.03 0.11 -0.04 2.03 1.99 2wn1B1 PRO 102 HD2 -0.02 0.08 0.01 -0.04 3.68 3.71 2wn1B1 PRO 102 HD3 -0.15 0.12 0.17 -0.04 3.65 3.75 2wn1B1 GLY 103 H 0.35 0.02 0.13 -0.55 8.43 8.39 2wn1B1 GLY 103 HA2 0.15 0.15 0.45 -0.51 4.01 4.24 2wn1B1 GLY 103 HA3 0.10 -0.07 0.24 -0.51 4.01 3.77 2wn1B1 LEU 104 H 0.01 0.61 0.23 -0.55 8.37 8.68 2wn1B1 LEU 104 HA -0.19 0.10 0.64 -0.75 4.35 4.15 2wn1B1 LEU 104 HB2 -1.07 0.04 0.02 -0.04 1.64 0.59 2wn1B1 LEU 104 HB3 -0.20 -0.01 0.09 -0.04 1.64 1.48 2wn1B1 LEU 104 HG -0.20 0.03 -0.40 -0.04 1.64 1.03 2wn1B1 LEU 104 HD13 -0.65 -0.01 -0.07 -0.04 0.93 0.16 2wn1B1 LEU 104 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.39 2wn1B1 VAL 105 H 0.02 0.22 0.15 -0.55 8.24 8.07 2wn1B1 VAL 105 HA -0.03 0.15 0.68 -0.75 4.13 4.17 2wn1B1 VAL 105 HB -0.01 -0.06 0.17 -0.04 2.12 2.18 2wn1B1 VAL 105 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.56 2wn1B1 VAL 105 HG23 -0.15 0.03 -0.04 -0.04 0.95 0.76 2wn1B1 VAL 106 H 0.01 0.77 0.35 -0.55 8.24 8.83 2wn1B1 VAL 106 HA 0.00 0.16 0.93 -0.75 4.13 4.47 2wn1B1 VAL 106 HB 0.11 0.02 0.11 -0.04 2.12 2.32 2wn1B1 VAL 106 HG13 0.02 0.03 -0.62 -0.04 0.97 0.36 2wn1B1 VAL 106 HG23 0.07 0.01 -0.30 -0.04 0.95 0.69 2wn1B1 ASN 107 H 0.00 0.76 0.26 -0.55 8.53 9.01 2wn1B1 ASN 107 HA -0.01 0.11 0.49 -0.75 4.76 4.59 2wn1B1 ASN 107 HB2 0.00 -0.12 0.09 -0.04 2.88 2.81 2wn1B1 ASN 107 HB3 0.00 -0.12 0.18 -0.04 2.79 2.82 2wn1B1 ASN 107 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 2wn1B1 ASN 107 HD22 0.01 -0.06 -0.10 -0.04 7.74 7.56 2wn1B1 ALA 108 H -0.01 0.13 0.19 -0.55 8.40 8.17 2wn1B1 ALA 108 HA -0.00 0.17 0.48 -0.75 4.34 4.23 2wn1B1 ALA 108 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2wn1B1 ASP 109 H 0.00 0.02 -0.10 -0.55 8.40 7.78 2wn1B1 ASP 109 HA 0.00 0.15 0.48 -0.75 4.63 4.51 2wn1B1 ASP 109 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 2wn1B1 ASP 109 HB3 0.01 -0.00 0.09 -0.04 2.70 2.75 2wn1B1 GLY 110 H 0.01 0.25 -0.84 -0.55 8.43 7.31 2wn1B1 GLY 110 HA2 0.01 0.29 0.16 -0.51 4.01 3.96 2wn1B1 GLY 110 HA3 0.00 0.07 0.51 -0.51 4.01 4.08 2wn1B1 THR 111 H 0.00 -0.10 -0.24 -0.55 8.28 7.39 2wn1B1 THR 111 HA -0.00 0.24 0.76 -0.75 4.39 4.63 2wn1B1 THR 111 HB 0.01 0.19 0.05 -0.04 4.32 4.54 2wn1B1 THR 111 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2wn1B1 ALA 112 H -0.01 0.52 0.10 -0.55 8.40 8.47 2wn1B1 ALA 112 HA -0.01 0.17 1.00 -0.75 4.34 4.75 2wn1B1 ALA 112 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.26 2wn1B1 THR 113 H 0.03 0.00 0.18 -0.55 8.28 7.94 2wn1B1 THR 113 HA -0.09 0.46 0.91 -0.75 4.39 4.91 2wn1B1 THR 113 HB 0.00 0.02 0.07 -0.04 4.32 4.37 2wn1B1 THR 113 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.92 2wn1B1 TYR 114 H 0.12 -0.06 0.18 -0.55 8.29 7.98 2wn1B1 TYR 114 HA -0.01 0.10 0.53 -0.75 4.56 4.43 2wn1B1 TYR 114 HB2 -0.01 -0.09 0.12 -0.04 3.06 3.04 2wn1B1 TYR 114 HB3 -0.02 -0.00 0.22 -0.04 2.98 3.14 2wn1B1 TYR 114 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.02 2wn1B1 TYR 114 HE2 0.03 -0.04 0.00 -0.04 6.85 6.80 2wn1B1 PRO 115 HA -0.04 0.27 0.56 -0.51 4.44 4.72 2wn1B1 PRO 115 HB2 -0.16 -0.05 -0.06 -0.04 2.28 1.97 2wn1B1 PRO 115 HB3 -0.06 -0.01 -0.05 -0.04 2.02 1.86 2wn1B1 PRO 115 HG2 -0.13 -0.04 0.08 -0.04 2.03 1.91 2wn1B1 PRO 115 HG3 -0.09 0.09 0.13 -0.04 2.03 2.12 2wn1B1 PRO 115 HD2 -0.48 0.01 0.23 -0.04 3.68 3.41 2wn1B1 PRO 115 HD3 -0.12 0.22 0.40 -0.04 3.65 4.11 2wn1B1 VAL 116 H 0.11 0.59 0.30 -0.55 8.24 8.69 2wn1B1 VAL 116 HA 0.05 0.12 0.93 -0.75 4.13 4.47 2wn1B1 VAL 116 HB 0.17 -0.02 0.00 -0.04 2.12 2.23 2wn1B1 VAL 116 HG13 0.19 0.09 -0.14 -0.04 0.97 1.08 2wn1B1 VAL 116 HG23 0.25 0.03 0.02 -0.04 0.95 1.21 2wn1B1 LEU 117 H 0.11 0.16 0.12 -0.55 8.37 8.21 2wn1B1 LEU 117 HA 0.17 0.18 0.85 -0.75 4.35 4.80 2wn1B1 LEU 117 HB2 0.07 -0.05 -0.06 -0.04 1.64 1.56 2wn1B1 LEU 117 HB3 0.11 -0.03 0.11 -0.04 1.64 1.78 2wn1B1 LEU 117 HG 0.13 0.04 -0.50 -0.04 1.64 1.27 2wn1B1 LEU 117 HD13 0.11 0.02 -0.56 -0.04 0.93 0.46 2wn1B1 LEU 117 HD23 0.09 0.02 -0.11 -0.04 0.89 0.85 2wn1B1 ALA 118 H 0.25 0.66 0.25 -0.55 8.40 9.02 2wn1B1 ALA 118 HA 0.03 0.20 0.99 -0.75 4.34 4.81 2wn1B1 ALA 118 HB3 0.12 -0.00 0.16 -0.04 1.41 1.64 2wn1B1 PRO 119 HA 0.10 0.27 0.40 -0.51 4.44 4.69 2wn1B1 PRO 119 HB2 0.11 -0.00 -0.00 -0.04 2.28 2.34 2wn1B1 PRO 119 HB3 0.11 0.04 0.12 -0.04 2.02 2.26 2wn1B1 PRO 119 HG2 0.32 -0.01 0.06 -0.04 2.03 2.37 2wn1B1 PRO 119 HG3 0.19 -0.00 0.02 -0.04 2.03 2.20 2wn1B1 PRO 119 HD2 0.05 0.33 0.24 -0.04 3.68 4.26 2wn1B1 PRO 119 HD3 0.15 0.41 0.22 -0.04 3.65 4.39 2wn1B1 ARG 120 H 0.03 0.15 -0.27 -0.55 8.46 7.81 2wn1B1 ARG 120 HA 0.02 0.06 0.40 -0.75 4.34 4.07 2wn1B1 ARG 120 HB2 -0.02 0.06 0.04 -0.04 1.90 1.94 2wn1B1 ARG 120 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 2wn1B1 ARG 120 HG2 0.01 -0.06 -0.10 -0.04 1.67 1.48 2wn1B1 ARG 120 HG3 -0.03 0.36 0.02 -0.04 1.67 1.98 2wn1B1 ARG 120 HD2 -0.03 -0.06 -0.12 -0.04 3.22 2.97 2wn1B1 ARG 120 HD3 -0.02 -0.15 -0.46 -0.04 3.22 2.54 2wn1B1 LEU 121 H 0.05 0.22 -0.07 -0.55 8.37 8.01 2wn1B1 LEU 121 HA 0.02 0.04 0.72 -0.75 4.35 4.39 2wn1B1 LEU 121 HB2 0.11 0.09 0.14 -0.04 1.64 1.94 2wn1B1 LEU 121 HB3 0.05 -0.10 -0.06 -0.04 1.64 1.49 2wn1B1 LEU 121 HG 0.09 -0.01 -0.09 -0.04 1.64 1.58 2wn1B1 LEU 121 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2wn1B1 LEU 121 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2wn1B1 LYS 122 H 0.01 0.00 0.20 -0.55 8.42 8.08 2wn1B1 LYS 122 HA 0.00 0.22 0.94 -0.75 4.32 4.73 2wn1B1 LYS 122 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 2wn1B1 LYS 122 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2wn1B1 LYS 122 HG2 0.01 0.14 -0.30 -0.04 1.46 1.27 2wn1B1 LYS 122 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 2wn1B1 LYS 122 HD2 -0.00 -0.09 -0.08 -0.04 1.69 1.48 2wn1B1 LYS 122 HD3 0.02 0.16 -0.28 -0.04 1.68 1.53 2wn1B1 LYS 122 HE2 0.02 0.12 -0.06 -0.04 2.99 3.04 2wn1B1 LYS 122 HE3 0.01 -0.13 -0.06 -0.04 2.99 2.77 2wn1B1 SER 123 H 0.00 0.09 0.17 -0.55 8.46 8.18 2wn1B1 SER 123 HA -0.02 0.23 0.73 -0.75 4.49 4.69 2wn1B1 SER 123 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2wn1B1 SER 123 HB3 -0.01 0.15 -0.18 -0.04 3.93 3.84 2wn1B1 LEU 124 H -0.02 0.25 0.09 -0.55 8.37 8.14 2wn1B1 LEU 124 HA -0.02 0.12 0.25 -0.75 4.35 3.94 2wn1B1 LEU 124 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.58 2wn1B1 LEU 124 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 2wn1B1 LEU 124 HG -0.03 -0.01 -0.02 -0.04 1.64 1.53 2wn1B1 LEU 124 HD13 -0.02 0.00 -0.30 -0.04 0.93 0.57 2wn1B1 LEU 124 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.60 2wn1B1 SER 125 H 0.00 0.04 -0.41 -0.55 8.46 7.55 2wn1B1 SER 125 HA 0.02 0.09 0.39 -0.75 4.49 4.24 2wn1B1 SER 125 HB2 0.01 0.07 0.03 -0.04 3.95 4.03 2wn1B1 SER 125 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 2wn1B1 GLU 126 H 0.03 0.36 -0.23 -0.55 8.60 8.20 2wn1B1 GLU 126 HA 0.07 0.11 0.38 -0.75 4.29 4.10 2wn1B1 GLU 126 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2wn1B1 GLU 126 HB3 0.03 0.03 0.10 -0.04 1.99 2.10 2wn1B1 GLU 126 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 2wn1B1 GLU 126 HG3 0.02 -0.04 0.14 -0.04 2.34 2.42 2wn1B1 VAL 127 H 0.06 0.22 -0.57 -0.55 8.24 7.39 2wn1B1 VAL 127 HA 0.15 0.17 0.63 -0.75 4.13 4.33 2wn1B1 VAL 127 HB 0.04 -0.07 -0.02 -0.04 2.12 2.04 2wn1B1 VAL 127 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2wn1B1 VAL 127 HG23 0.15 -0.01 -0.14 -0.04 0.95 0.91 2wn1B1 LYS 128 H 0.07 0.16 -0.12 -0.55 8.42 7.97 2wn1B1 LYS 128 HA 0.03 -0.01 0.30 -0.75 4.32 3.88 2wn1B1 LYS 128 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 2wn1B1 LYS 128 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 2wn1B1 LYS 128 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 2wn1B1 LYS 128 HG3 0.02 0.14 -0.03 -0.04 1.46 1.55 2wn1B1 LYS 128 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 2wn1B1 LYS 128 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2wn1B1 LYS 128 HE2 0.00 -0.04 -0.20 -0.04 2.99 2.71 2wn1B1 LYS 128 HE3 -0.00 -0.04 -0.10 -0.04 2.99 2.81 2wn1B1 GLN 129 H -0.03 0.66 0.39 -0.55 8.47 8.94 2wn1B1 GLN 129 HA -0.08 -0.02 0.41 -0.75 4.36 3.91 2wn1B1 GLN 129 HB2 -0.20 0.24 -0.09 -0.04 2.15 2.05 2wn1B1 GLN 129 HB3 -0.20 -0.03 0.28 -0.04 2.02 2.03 2wn1B1 GLN 129 HG2 -0.06 -0.09 -0.09 -0.04 2.40 2.12 2wn1B1 GLN 129 HG3 -0.07 -0.04 -0.00 -0.04 2.39 2.24 2wn1B1 GLN 129 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.93 2wn1B1 GLN 129 HE22 -0.07 0.01 0.08 -0.04 7.69 7.67 2wn1B1 HIS 130 H 0.03 0.19 0.11 -0.55 8.41 8.20 2wn1B1 HIS 130 HA 0.04 0.27 0.51 -0.75 4.63 4.69 2wn1B1 HIS 130 HB2 0.04 0.02 -0.10 -0.04 3.26 3.18 2wn1B1 HIS 130 HB3 0.05 0.08 0.03 -0.04 3.20 3.31 2wn1B1 HIS 130 HD2 0.03 0.01 -0.44 -0.04 6.97 6.52 2wn1B1 HIS 130 HE1 0.02 -0.19 0.04 -0.04 7.75 7.58 2wn1B1 ALA 131 H 0.19 0.49 0.05 -0.55 8.40 8.58 2wn1B1 ALA 131 HA 0.06 0.07 0.78 -0.75 4.34 4.50 2wn1B1 ALA 131 HB3 0.05 -0.01 0.04 -0.04 1.41 1.44 2wn1B1 LEU 132 H 0.05 0.63 0.30 -0.55 8.37 8.81 2wn1B1 LEU 132 HA -0.02 0.16 0.83 -0.75 4.35 4.56 2wn1B1 LEU 132 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 2wn1B1 LEU 132 HB3 0.07 -0.03 0.16 -0.04 1.64 1.80 2wn1B1 LEU 132 HG 0.06 0.02 -0.29 -0.04 1.64 1.39 2wn1B1 LEU 132 HD13 -0.55 0.03 -0.15 -0.04 0.93 0.22 2wn1B1 LEU 132 HD23 0.24 -0.02 -0.17 -0.04 0.89 0.90 2wn1B1 MET 133 H 0.02 0.90 0.41 -0.55 8.47 9.25 2wn1B1 MET 133 HA -0.04 0.18 0.85 -0.75 4.52 4.76 2wn1B1 MET 133 HB2 -0.13 0.02 -0.06 -0.04 2.15 1.94 2wn1B1 MET 133 HB3 0.23 -0.12 0.01 -0.04 2.03 2.11 2wn1B1 MET 133 HG2 -0.43 -0.04 -0.14 -0.04 2.63 1.98 2wn1B1 MET 133 HG3 -0.36 0.02 -0.16 -0.04 2.56 2.01 2wn1B1 MET 133 HE3 -0.53 0.01 -0.08 -0.04 2.10 1.47 2wn1B1 ILE 134 H -0.04 0.72 0.37 -0.55 8.25 8.75 2wn1B1 ILE 134 HA 0.17 0.36 1.04 -0.75 4.18 5.00 2wn1B1 ILE 134 HB -0.03 -0.11 0.11 -0.04 1.89 1.82 2wn1B1 ILE 134 HG12 0.22 0.07 -0.14 -0.04 1.49 1.60 2wn1B1 ILE 134 HG13 0.19 -0.03 -0.46 -0.04 1.21 0.88 2wn1B1 ILE 134 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.63 2wn1B1 ILE 134 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 2wn1B1 HIS 135 H 0.23 0.69 0.23 -0.55 8.41 9.03 2wn1B1 HIS 135 HA 0.08 0.06 0.87 -0.75 4.63 4.88 2wn1B1 HIS 135 HB2 0.14 -0.07 0.16 -0.04 3.26 3.44 2wn1B1 HIS 135 HB3 0.12 0.28 0.12 -0.04 3.20 3.68 2wn1B1 HIS 135 HD2 0.28 0.02 -0.34 -0.04 6.97 6.88 2wn1B1 HIS 135 HE1 0.14 -0.02 -0.20 -0.04 7.75 7.63 2wn1B1 ALA 136 H 0.19 0.49 0.28 -0.55 8.40 8.81 2wn1B1 ALA 136 HA 0.20 0.05 0.58 -0.75 4.34 4.42 2wn1B1 ALA 136 HB3 0.09 -0.05 0.13 -0.04 1.41 1.53 2wn1B1 GLY 137 H 0.13 0.58 0.20 -0.55 8.43 8.80 2wn1B1 GLY 137 HA2 -0.01 0.04 0.56 -0.51 4.01 4.09 2wn1B1 GLY 137 HA3 0.02 0.12 0.36 -0.51 4.01 4.00 2wn1B1 GLY 138 H -0.05 0.02 0.09 -0.55 8.43 7.94 2wn1B1 GLY 138 HA2 -0.06 0.34 0.46 -0.51 4.01 4.24 2wn1B1 GLY 138 HA3 -0.07 -0.08 0.34 -0.51 4.01 3.68 2wn1B1 ASP 139 H -0.08 0.16 -0.04 -0.55 8.40 7.89 2wn1B1 ASP 139 HA 0.00 0.34 0.63 -0.75 4.63 4.85 2wn1B1 ASP 139 HB2 0.13 0.11 -0.30 -0.04 2.71 2.60 2wn1B1 ASP 139 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 2wn1B1 ASN 140 H -0.05 0.31 0.15 -0.55 8.53 8.40 2wn1B1 ASN 140 HA -0.31 0.21 0.81 -0.75 4.76 4.72 2wn1B1 ASN 140 HB2 -0.05 0.03 0.15 -0.04 2.88 2.97 2wn1B1 ASN 140 HB3 -0.08 -0.00 0.04 -0.04 2.79 2.71 2wn1B1 ASN 140 HD21 0.00 0.52 0.15 -0.04 7.03 7.66 2wn1B1 ASN 140 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 2wn1B1 TYR 141 H 0.11 0.04 -0.34 -0.55 8.29 7.55 2wn1B1 TYR 141 HA 0.16 -0.05 0.08 -0.75 4.56 4.00 2wn1B1 TYR 141 HB2 0.05 0.21 -0.09 -0.04 3.06 3.19 2wn1B1 TYR 141 HB3 -0.03 0.01 -0.20 -0.04 2.98 2.72 2wn1B1 TYR 141 HD2 0.10 -0.01 -0.10 -0.04 7.15 7.10 2wn1B1 TYR 141 HE2 0.10 0.06 0.01 -0.04 6.85 6.98 2wn1B1 SER 142 H 0.25 0.05 -0.19 -0.55 8.46 8.02 2wn1B1 SER 142 HA 0.17 0.36 0.75 -0.75 4.49 5.02 2wn1B1 SER 142 HB2 0.12 0.18 -0.24 -0.04 3.95 3.97 2wn1B1 SER 142 HB3 0.10 0.17 -0.06 -0.04 3.93 4.10 2wn1B1 ASP 143 H 0.11 0.24 0.17 -0.55 8.40 8.37 2wn1B1 ASP 143 HA 0.04 -0.06 0.86 -0.75 4.63 4.71 2wn1B1 ASP 143 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 2wn1B1 ASP 143 HB3 0.05 0.05 0.14 -0.04 2.70 2.89 2wn1B1 HIS 144 H 0.14 0.08 -0.18 -0.55 8.41 7.90 2wn1B1 HIS 144 HA 0.00 0.25 0.65 -0.75 4.63 4.78 2wn1B1 HIS 144 HB2 0.01 0.01 -0.09 -0.04 3.26 3.15 2wn1B1 HIS 144 HB3 0.02 -0.02 0.04 -0.04 3.20 3.19 2wn1B1 HIS 144 HD2 0.01 -0.00 -0.19 -0.04 6.97 6.74 2wn1B1 HIS 144 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2wn1B1 PRO 145 HA -0.80 0.05 0.35 -0.51 4.44 3.53 2wn1B1 PRO 145 HB2 -0.20 0.04 -0.08 -0.04 2.28 2.01 2wn1B1 PRO 145 HB3 -0.40 0.03 0.06 -0.04 2.02 1.66 2wn1B1 PRO 145 HG2 -0.16 0.04 0.05 -0.04 2.03 1.93 2wn1B1 PRO 145 HG3 -0.32 0.04 0.02 -0.04 2.03 1.73 2wn1B1 PRO 145 HD2 -0.12 -0.01 0.13 -0.04 3.68 3.63 2wn1B1 PRO 145 HD3 -0.12 0.21 0.47 -0.04 3.65 4.17 2wn1B1 MET 146 H -0.10 0.13 -0.17 -0.55 8.47 7.79 2wn1B1 MET 146 HA -0.05 0.21 0.77 -0.75 4.52 4.70 2wn1B1 MET 146 HB2 -0.06 -0.05 -0.04 -0.04 2.15 1.96 2wn1B1 MET 146 HB3 -0.05 0.04 0.02 -0.04 2.03 2.00 2wn1B1 MET 146 HG2 -0.05 0.05 -0.03 -0.04 2.63 2.56 2wn1B1 MET 146 HG3 -0.07 -0.07 -0.11 -0.04 2.56 2.27 2wn1B1 MET 146 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.02 2wn1B1 PRO 147 HA -0.02 0.07 0.51 -0.51 4.44 4.49 2wn1B1 PRO 147 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.19 2wn1B1 PRO 147 HB3 -0.02 0.03 0.13 -0.04 2.02 2.11 2wn1B1 PRO 147 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2wn1B1 PRO 147 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 2wn1B1 PRO 147 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 2wn1B1 PRO 147 HD3 -0.03 0.21 0.28 -0.04 3.65 4.07 2wn1B1 LEU 148 H -0.05 0.11 0.20 -0.55 8.37 8.08 2wn1B1 LEU 148 HA -0.41 -0.02 0.31 -0.75 4.35 3.47 2wn1B1 LEU 148 HB2 -0.21 0.11 -0.18 -0.04 1.64 1.32 2wn1B1 LEU 148 HB3 -0.29 0.04 0.14 -0.04 1.64 1.49 2wn1B1 LEU 148 HG -0.11 -0.06 -0.10 -0.04 1.64 1.32 2wn1B1 LEU 148 HD13 -0.27 0.03 -0.08 -0.04 0.93 0.57 2wn1B1 LEU 148 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 2wn1B1 GLY 149 H -0.14 0.52 -0.10 -0.55 8.43 8.16 2wn1B1 GLY 149 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 2wn1B1 GLY 149 HA3 -0.09 -0.02 0.39 -0.51 4.01 3.77 2wn1B1 GLY 150 H -0.11 0.54 -0.61 -0.55 8.43 7.70 2wn1B1 GLY 150 HA2 -0.06 -0.02 0.15 -0.51 4.01 3.57 2wn1B1 GLY 150 HA3 -0.05 0.02 0.34 -0.51 4.01 3.80 2wn1B1 GLY 151 H -0.12 0.25 -0.24 -0.55 8.43 7.78 2wn1B1 GLY 151 HA2 0.02 0.23 0.15 -0.51 4.01 3.91 2wn1B1 GLY 151 HA3 -0.19 0.03 0.21 -0.51 4.01 3.55 2wn1B1 GLY 152 H -0.05 0.02 -0.32 -0.55 8.43 7.53 2wn1B1 GLY 152 HA2 0.03 -0.01 0.22 -0.51 4.01 3.74 2wn1B1 GLY 152 HA3 0.05 -0.00 0.38 -0.51 4.01 3.93 2wn1B1 ALA 153 H 0.09 0.06 0.22 -0.55 8.40 8.23 2wn1B1 ALA 153 HA 0.10 0.06 0.34 -0.75 4.34 4.09 2wn1B1 ALA 153 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 2wn1B1 ARG 154 H 0.01 0.16 0.13 -0.55 8.46 8.21 2wn1B1 ARG 154 HA -0.33 0.12 0.79 -0.75 4.34 4.17 2wn1B1 ARG 154 HB2 -0.09 0.21 0.03 -0.04 1.90 2.01 2wn1B1 ARG 154 HB3 -0.23 -0.00 -0.08 -0.04 1.80 1.45 2wn1B1 ARG 154 HG2 -0.32 -0.00 -0.14 -0.04 1.67 1.17 2wn1B1 ARG 154 HG3 0.02 -0.10 -0.06 -0.04 1.67 1.49 2wn1B1 ARG 154 HD2 -0.07 0.09 -0.24 -0.04 3.22 2.97 2wn1B1 ARG 154 HD3 -0.24 0.03 -0.10 -0.04 3.22 2.87 2wn1B1 MET 155 H -0.12 0.56 0.36 -0.55 8.47 8.73 2wn1B1 MET 155 HA -0.03 0.21 0.87 -0.75 4.52 4.82 2wn1B1 MET 155 HB2 0.00 -0.08 -0.11 -0.04 2.15 1.92 2wn1B1 MET 155 HB3 -0.02 0.13 -0.10 -0.04 2.03 2.00 2wn1B1 MET 155 HG2 -0.03 -0.07 0.08 -0.04 2.63 2.57 2wn1B1 MET 155 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.44 2wn1B1 MET 155 HE3 -0.22 0.01 -0.23 -0.04 2.10 1.62 2wn1B1 ALA 156 H -0.08 0.45 0.33 -0.55 8.40 8.55 2wn1B1 ALA 156 HA -0.04 0.12 0.75 -0.75 4.34 4.42 2wn1B1 ALA 156 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.24 2wn1B1 CYS 157 H -0.02 0.70 0.30 -0.55 8.50 8.94 2wn1B1 CYS 157 HA -0.01 0.37 0.92 -0.75 4.58 5.10 2wn1B1 CYS 157 HB2 -0.08 0.03 -0.35 -0.04 2.97 2.53 2wn1B1 CYS 157 HB3 -0.04 -0.00 -0.08 -0.04 2.97 2.81 2wn1B1 GLY 158 H 0.02 0.40 0.18 -0.55 8.43 8.48 2wn1B1 GLY 158 HA2 0.02 0.01 0.64 -0.51 4.01 4.18 2wn1B1 GLY 158 HA3 0.04 0.23 0.41 -0.51 4.01 4.18 2wn1B1 VAL 159 H 0.02 0.11 0.08 -0.55 8.24 7.90 2wn1B1 VAL 159 HA 0.03 0.13 0.55 -0.75 4.13 4.09 2wn1B1 VAL 159 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2wn1B1 VAL 159 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 2wn1B1 VAL 159 HG23 0.01 0.01 -0.30 -0.04 0.95 0.62 2wn1B1 ILE 160 H 0.05 0.72 0.37 -0.55 8.25 8.83 2wn1B1 ILE 160 HA 0.04 0.06 0.69 -0.75 4.18 4.22 2wn1B1 ILE 160 HB 0.08 0.11 0.28 -0.04 1.89 2.30 2wn1B1 ILE 160 HG12 0.08 -0.06 -0.08 -0.04 1.49 1.39 2wn1B1 ILE 160 HG13 0.08 0.09 0.09 -0.04 1.21 1.44 2wn1B1 ILE 160 HG23 0.05 -0.05 -0.26 -0.04 0.93 0.63 2wn1B1 ILE 160 HD13 0.13 -0.00 -0.09 -0.04 0.88 0.88 2wn1B1 GLU 161 H 0.02 0.25 0.16 -0.55 8.60 8.49 2wn1B1 GLU 161 HA 0.01 0.04 0.12 -0.75 4.29 3.71 2wn1B1 GLU 161 HB2 -0.01 0.30 0.58 -0.04 2.09 2.92 2wn1B1 GLU 161 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.89 2wn1B1 GLU 161 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2wn1B1 GLU 161 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.35