============================================================================= 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 32 0.840 48.960 -23.023 -8.848 -99.200 -91.000 PHE 36 1.000 47.653 -16.523 5.091 -99.200 -91.000 HIS 39 0.900 37.117 -22.395 8.693 -99.200 -91.000 HIS 48 0.900 37.145 -5.579 8.140 -99.200 -91.000 PHE 50 1.000 44.014 -12.068 6.863 -99.200 -91.000 HIS 51 0.900 47.720 -5.317 6.078 -99.200 -91.000 HIS 53 0.900 51.039 -5.580 11.472 -99.200 -91.000 HIS 76 0.900 51.609 -3.900 7.246 -99.200 -91.000 HIS 85 0.900 50.129 -2.353 2.357 -99.200 -91.000 TYR 89 0.840 47.107 -10.423 -5.676 -99.200 -91.000 HIS 94 0.900 55.817 -3.086 4.109 -99.200 -91.000 TYR 111 0.840 36.885 -14.865 -1.667 -99.200 -91.000 HIS 127 0.900 57.139 -13.302 11.315 -99.200 -91.000 HIS 132 0.900 45.558 -3.017 9.949 -99.200 -91.000 TYR 138 0.840 45.475 -5.661 -2.437 -99.200 -91.000 HIS 141 0.900 51.329 6.449 -3.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wn1A1 ASN 4 HA -0.00 -0.02 0.14 -0.75 4.76 4.12 2wn1A1 ASN 4 HB2 0.00 -0.15 0.13 -0.04 2.88 2.83 2wn1A1 ASN 4 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 2wn1A1 ASN 4 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2wn1A1 ASN 4 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 2wn1A1 ASP 5 H -0.00 0.01 0.04 -0.55 8.40 7.90 2wn1A1 ASP 5 HA -0.00 -0.07 0.42 -0.75 4.63 4.22 2wn1A1 ASP 5 HB2 -0.01 0.29 -0.15 -0.04 2.71 2.81 2wn1A1 ASP 5 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.55 2wn1A1 LYS 6 H -0.01 0.24 0.17 -0.55 8.42 8.27 2wn1A1 LYS 6 HA -0.01 0.06 0.53 -0.75 4.32 4.14 2wn1A1 ALA 7 H -0.02 0.10 0.16 -0.55 8.40 8.11 2wn1A1 ALA 7 HA -0.01 0.05 0.41 -0.75 4.34 4.03 2wn1A1 ALA 7 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 2wn1A1 SER 8 H -0.02 0.22 0.27 -0.55 8.46 8.39 2wn1A1 SER 8 HA -0.04 0.26 0.96 -0.75 4.49 4.91 2wn1A1 SER 8 HB2 -0.02 0.11 -0.16 -0.04 3.95 3.84 2wn1A1 SER 8 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 2wn1A1 MET 9 H -0.04 0.72 0.39 -0.55 8.47 8.99 2wn1A1 MET 9 HA -0.01 0.13 0.77 -0.75 4.52 4.66 2wn1A1 MET 9 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 2wn1A1 MET 9 HB3 -0.02 -0.01 -0.11 -0.04 2.03 1.86 2wn1A1 MET 9 HG2 -0.04 -0.01 -0.02 -0.04 2.63 2.52 2wn1A1 MET 9 HG3 -0.02 -0.00 -0.25 -0.04 2.56 2.24 2wn1A1 MET 9 HE3 0.00 0.02 -0.06 -0.04 2.10 2.02 2wn1A1 THR 10 H -0.00 0.19 0.21 -0.55 8.28 8.13 2wn1A1 THR 10 HA 0.02 0.27 1.14 -0.75 4.39 5.07 2wn1A1 THR 10 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 2wn1A1 THR 10 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.95 2wn1A1 VAL 11 H 0.05 0.65 0.33 -0.55 8.24 8.72 2wn1A1 VAL 11 HA 0.04 0.15 1.01 -0.75 4.13 4.57 2wn1A1 VAL 11 HB 0.10 -0.02 0.02 -0.04 2.12 2.18 2wn1A1 VAL 11 HG13 0.06 0.07 -0.30 -0.04 0.97 0.76 2wn1A1 VAL 11 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 2wn1A1 LYS 12 H 0.03 0.17 0.17 -0.55 8.42 8.24 2wn1A1 LYS 12 HA 0.04 0.24 1.00 -0.75 4.32 4.84 2wn1A1 LYS 12 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 2wn1A1 LYS 12 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 2wn1A1 LYS 12 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 2wn1A1 LYS 12 HG3 0.02 -0.07 -0.13 -0.04 1.46 1.24 2wn1A1 LYS 12 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2wn1A1 LYS 12 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2wn1A1 LYS 12 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2wn1A1 LYS 12 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2wn1A1 ILE 13 H 0.03 0.60 0.29 -0.55 8.25 8.62 2wn1A1 ILE 13 HA 0.03 0.27 0.80 -0.75 4.18 4.52 2wn1A1 ILE 13 HB 0.03 -0.08 -0.17 -0.04 1.89 1.62 2wn1A1 ILE 13 HG12 0.07 -0.03 -0.34 -0.04 1.49 1.15 2wn1A1 ILE 13 HG13 0.07 0.01 -0.34 -0.04 1.21 0.91 2wn1A1 ILE 13 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 2wn1A1 ILE 13 HD13 0.11 0.03 -0.43 -0.04 0.88 0.55 2wn1A1 ASN 14 H 0.01 0.79 0.40 -0.55 8.53 9.18 2wn1A1 ASN 14 HA -0.00 0.18 1.02 -0.75 4.76 5.20 2wn1A1 ASN 14 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 2wn1A1 ASN 14 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 2wn1A1 ASN 14 HD21 0.01 -0.05 -0.11 -0.04 7.03 6.84 2wn1A1 ASN 14 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2wn1A1 GLU 15 H -0.01 0.56 0.13 -0.55 8.60 8.73 2wn1A1 GLU 15 HA -0.02 0.19 0.69 -0.75 4.29 4.39 2wn1A1 GLU 15 HB2 -0.01 -0.31 0.20 -0.04 2.09 1.93 2wn1A1 GLU 15 HB3 -0.01 0.10 0.00 -0.04 1.99 2.03 2wn1A1 GLU 15 HG2 -0.02 0.14 0.10 -0.04 2.34 2.52 2wn1A1 GLU 15 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 2wn1A1 SER 16 H -0.03 0.82 0.14 -0.55 8.46 8.84 2wn1A1 SER 16 HA -0.02 0.13 0.85 -0.75 4.49 4.70 2wn1A1 SER 16 HB2 -0.04 -0.02 -0.43 -0.04 3.95 3.42 2wn1A1 SER 16 HB3 -0.03 -0.05 -0.28 -0.04 3.93 3.52 2wn1A1 LEU 17 H -0.01 0.65 0.19 -0.55 8.37 8.65 2wn1A1 LEU 17 HA -0.01 0.23 0.90 -0.75 4.35 4.72 2wn1A1 LEU 17 HB2 -0.00 -0.06 -0.08 -0.04 1.64 1.46 2wn1A1 LEU 17 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 2wn1A1 LEU 17 HG -0.01 -0.01 -0.38 -0.04 1.64 1.20 2wn1A1 LEU 17 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.80 2wn1A1 LEU 17 HD23 -0.01 0.07 -0.10 -0.04 0.89 0.81 2wn1A1 PRO 18 HA -0.00 0.08 0.35 -0.51 4.44 4.36 2wn1A1 PRO 18 HB2 0.00 -0.06 0.07 -0.04 2.28 2.25 2wn1A1 PRO 18 HB3 0.00 0.27 0.18 -0.04 2.02 2.43 2wn1A1 PRO 18 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2wn1A1 PRO 18 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 2wn1A1 PRO 18 HD2 -0.00 0.03 0.24 -0.04 3.68 3.91 2wn1A1 PRO 18 HD3 -0.00 0.21 0.25 -0.04 3.65 4.07 2wn1A1 GLN 19 H -0.00 0.09 -0.10 -0.55 8.47 7.90 2wn1A1 GLN 19 HA -0.00 0.04 0.35 -0.75 4.36 3.99 2wn1A1 GLN 19 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 2wn1A1 GLN 19 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.96 2wn1A1 GLN 19 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.38 2wn1A1 GLN 19 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 2wn1A1 GLN 19 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2wn1A1 GLN 19 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2wn1A1 GLY 20 H -0.00 0.09 -0.35 -0.55 8.43 7.62 2wn1A1 GLY 20 HA2 -0.00 0.07 0.26 -0.51 4.01 3.83 2wn1A1 GLY 20 HA3 -0.00 0.02 0.47 -0.51 4.01 3.98 2wn1A1 ASN 21 H -0.00 0.08 0.11 -0.55 8.53 8.17 2wn1A1 ASN 21 HA -0.01 0.26 0.69 -0.75 4.76 4.95 2wn1A1 ASN 21 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 2wn1A1 ASN 21 HB3 -0.00 0.12 0.02 -0.04 2.79 2.88 2wn1A1 ASN 21 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 2wn1A1 ASN 21 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 2wn1A1 GLY 22 H -0.01 0.42 0.18 -0.55 8.43 8.48 2wn1A1 GLY 22 HA2 -0.00 0.16 0.82 -0.51 4.01 4.48 2wn1A1 GLY 22 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 2wn1A1 LYS 23 H -0.01 0.11 0.16 -0.55 8.42 8.14 2wn1A1 LYS 23 HA -0.00 0.03 0.47 -0.75 4.32 4.06 2wn1A1 LYS 23 HB2 -0.01 0.01 0.08 -0.04 1.87 1.92 2wn1A1 LYS 23 HB3 -0.00 0.14 0.06 -0.04 1.79 1.94 2wn1A1 LYS 23 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.49 2wn1A1 LYS 23 HG3 -0.00 -0.06 0.12 -0.04 1.46 1.47 2wn1A1 ALA 24 H -0.00 0.08 0.24 -0.55 8.40 8.17 2wn1A1 ALA 24 HA 0.00 0.19 0.90 -0.75 4.34 4.68 2wn1A1 ALA 24 HB3 0.00 -0.01 0.18 -0.04 1.41 1.54 2wn1A1 LEU 25 H 0.00 0.72 0.35 -0.55 8.37 8.90 2wn1A1 LEU 25 HA -0.00 0.20 0.83 -0.75 4.35 4.62 2wn1A1 LEU 25 HB2 -0.01 -0.04 -0.12 -0.04 1.64 1.44 2wn1A1 LEU 25 HB3 -0.02 0.04 0.14 -0.04 1.64 1.76 2wn1A1 LEU 25 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 2wn1A1 LEU 25 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.68 2wn1A1 LEU 25 HD23 -0.01 0.06 -0.18 -0.04 0.89 0.71 2wn1A1 GLY 26 H 0.01 0.11 0.13 -0.55 8.43 8.14 2wn1A1 GLY 26 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2wn1A1 GLY 26 HA3 0.04 0.42 1.08 -0.51 4.01 5.03 2wn1A1 THR 27 H 0.08 0.43 0.22 -0.55 8.28 8.47 2wn1A1 THR 27 HA 0.06 0.24 1.10 -0.75 4.39 5.04 2wn1A1 THR 27 HB 0.05 0.02 0.00 -0.04 4.32 4.35 2wn1A1 THR 27 HG23 0.02 -0.04 -0.26 -0.04 1.22 0.90 2wn1A1 VAL 28 H 0.10 0.64 0.30 -0.55 8.24 8.73 2wn1A1 VAL 28 HA 0.15 0.21 0.85 -0.75 4.13 4.58 2wn1A1 VAL 28 HB 0.21 -0.04 -0.02 -0.04 2.12 2.23 2wn1A1 VAL 28 HG13 0.36 0.01 -0.42 -0.04 0.97 0.87 2wn1A1 VAL 28 HG23 0.19 -0.01 -0.28 -0.04 0.95 0.81 2wn1A1 THR 29 H 0.13 0.83 0.23 -0.55 8.28 8.93 2wn1A1 THR 29 HA 0.03 0.16 1.03 -0.75 4.39 4.86 2wn1A1 THR 29 HB 0.09 -0.00 0.17 -0.04 4.32 4.53 2wn1A1 THR 29 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.01 2wn1A1 VAL 30 H -0.06 0.60 0.33 -0.55 8.24 8.56 2wn1A1 VAL 30 HA -0.37 0.39 1.03 -0.75 4.13 4.42 2wn1A1 VAL 30 HB -0.16 -0.09 0.09 -0.04 2.12 1.91 2wn1A1 VAL 30 HG13 -0.53 -0.01 -0.25 -0.04 0.97 0.15 2wn1A1 VAL 30 HG23 -0.29 0.02 -0.19 -0.04 0.95 0.45 2wn1A1 THR 31 H -0.18 0.62 0.31 -0.55 8.28 8.49 2wn1A1 THR 31 HA -0.06 0.19 1.15 -0.75 4.39 4.92 2wn1A1 THR 31 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 2wn1A1 THR 31 HG23 -0.02 0.05 -0.16 -0.04 1.22 1.06 2wn1A1 GLU 32 H -0.04 0.64 0.22 -0.55 8.60 8.87 2wn1A1 GLU 32 HA -0.03 0.06 0.56 -0.75 4.29 4.13 2wn1A1 GLU 32 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.15 2wn1A1 GLU 32 HB3 -0.02 0.10 0.02 -0.04 1.99 2.05 2wn1A1 GLU 32 HG2 -0.02 0.09 -0.08 -0.04 2.34 2.28 2wn1A1 GLU 32 HG3 -0.04 -0.02 -0.05 -0.04 2.34 2.19 2wn1A1 THR 33 H 0.01 0.40 0.16 -0.55 8.28 8.29 2wn1A1 THR 33 HA 0.00 0.19 0.82 -0.75 4.39 4.66 2wn1A1 THR 33 HB 0.08 -0.08 0.11 -0.04 4.32 4.39 2wn1A1 THR 33 HG23 0.03 0.06 -0.22 -0.04 1.22 1.05 2wn1A1 ALA 34 H -0.02 0.17 0.13 -0.55 8.40 8.12 2wn1A1 ALA 34 HA -0.16 0.10 0.40 -0.75 4.34 3.92 2wn1A1 ALA 34 HB3 -0.34 0.01 0.11 -0.04 1.41 1.15 2wn1A1 TYR 35 H 0.09 0.00 -0.58 -0.55 8.29 7.25 2wn1A1 TYR 35 HA 0.01 0.23 0.88 -0.75 4.56 4.93 2wn1A1 TYR 35 HB2 0.02 -0.01 -0.04 -0.04 3.06 2.98 2wn1A1 TYR 35 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 2wn1A1 TYR 35 HD2 0.00 0.00 -0.04 -0.04 7.15 7.07 2wn1A1 TYR 35 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2wn1A1 GLY 36 H 0.03 0.35 -0.12 -0.55 8.43 8.14 2wn1A1 GLY 36 HA2 0.04 0.13 0.41 -0.51 4.01 4.07 2wn1A1 GLY 36 HA3 0.08 0.25 0.86 -0.51 4.01 4.69 2wn1A1 LEU 37 H 0.08 0.52 0.16 -0.55 8.37 8.58 2wn1A1 LEU 37 HA -0.03 0.13 0.48 -0.75 4.35 4.18 2wn1A1 LEU 37 HB2 0.16 0.04 0.05 -0.04 1.64 1.85 2wn1A1 LEU 37 HB3 -0.22 -0.01 -0.17 -0.04 1.64 1.19 2wn1A1 LEU 37 HG 0.03 0.05 -0.54 -0.04 1.64 1.14 2wn1A1 LEU 37 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 2wn1A1 LEU 37 HD23 -0.05 -0.05 -0.48 -0.04 0.89 0.27 2wn1A1 LEU 38 H -0.07 0.72 0.36 -0.55 8.37 8.83 2wn1A1 LEU 38 HA 0.14 0.17 0.91 -0.75 4.35 4.81 2wn1A1 LEU 38 HB2 0.04 0.01 -0.05 -0.04 1.64 1.60 2wn1A1 LEU 38 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 2wn1A1 LEU 38 HG 0.03 -0.01 -0.35 -0.04 1.64 1.27 2wn1A1 LEU 38 HD13 0.05 0.03 -0.36 -0.04 0.93 0.61 2wn1A1 LEU 38 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2wn1A1 PHE 39 H 0.38 0.77 0.23 -0.55 8.34 9.18 2wn1A1 PHE 39 HA 0.08 0.25 0.94 -0.75 4.62 5.14 2wn1A1 PHE 39 HB2 0.22 0.08 0.22 -0.04 3.15 3.63 2wn1A1 PHE 39 HB3 0.28 -0.03 -0.06 -0.04 3.06 3.21 2wn1A1 PHE 39 HD2 0.08 0.06 -0.14 -0.04 7.28 7.23 2wn1A1 PHE 39 HE2 -0.04 0.00 -0.14 -0.04 7.38 7.16 2wn1A1 PHE 39 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 2wn1A1 THR 40 H 0.06 0.66 0.17 -0.55 8.28 8.62 2wn1A1 THR 40 HA 0.01 0.17 0.84 -0.75 4.39 4.66 2wn1A1 THR 40 HB 0.06 -0.09 0.18 -0.04 4.32 4.42 2wn1A1 THR 40 HG23 -0.12 0.03 -0.07 -0.04 1.22 1.02 2wn1A1 PRO 41 HA 0.05 0.07 0.75 -0.51 4.44 4.79 2wn1A1 PRO 41 HB2 -0.06 -0.02 -0.11 -0.04 2.28 2.05 2wn1A1 PRO 41 HB3 -0.05 0.01 -0.08 -0.04 2.02 1.86 2wn1A1 PRO 41 HG2 -0.07 -0.11 -0.61 -0.04 2.03 1.19 2wn1A1 PRO 41 HG3 -0.05 0.10 -0.16 -0.04 2.03 1.88 2wn1A1 PRO 41 HD2 -0.07 0.12 -0.28 -0.04 3.68 3.41 2wn1A1 PRO 41 HD3 0.03 0.35 0.09 -0.04 3.65 4.08 2wn1A1 HIS 42 H 0.10 0.73 0.28 -0.55 8.41 8.99 2wn1A1 HIS 42 HA 0.01 0.19 0.74 -0.75 4.63 4.82 2wn1A1 HIS 42 HB2 0.01 -0.07 0.24 -0.04 3.26 3.41 2wn1A1 HIS 42 HB3 0.01 -0.06 0.24 -0.04 3.20 3.34 2wn1A1 HIS 42 HD2 0.01 -0.04 0.05 -0.04 6.97 6.94 2wn1A1 HIS 42 HE1 0.01 -0.04 -0.09 -0.04 7.75 7.58 2wn1A1 LEU 43 H -0.01 0.43 0.13 -0.55 8.37 8.38 2wn1A1 LEU 43 HA 0.03 0.41 0.95 -0.75 4.35 4.98 2wn1A1 LEU 43 HB2 -0.05 -0.08 -0.01 -0.04 1.64 1.46 2wn1A1 LEU 43 HB3 -0.03 0.07 -0.00 -0.04 1.64 1.63 2wn1A1 LEU 43 HG 0.00 -0.11 -0.16 -0.04 1.64 1.33 2wn1A1 LEU 43 HD13 -0.08 0.01 -0.20 -0.04 0.93 0.62 2wn1A1 LEU 43 HD23 0.03 -0.01 -0.44 -0.04 0.89 0.43 2wn1A1 THR 44 H -0.01 0.50 0.34 -0.55 8.28 8.56 2wn1A1 THR 44 HA -0.01 0.06 0.74 -0.75 4.39 4.42 2wn1A1 THR 44 HB 0.01 0.02 -0.23 -0.04 4.32 4.08 2wn1A1 THR 44 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 2wn1A1 GLY 45 H -0.01 0.12 0.07 -0.55 8.43 8.07 2wn1A1 GLY 45 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 2wn1A1 GLY 45 HA3 -0.01 0.03 0.43 -0.51 4.01 3.94 2wn1A1 LEU 46 H -0.03 0.52 0.12 -0.55 8.37 8.43 2wn1A1 LEU 46 HA -0.07 0.16 0.85 -0.75 4.35 4.53 2wn1A1 LEU 46 HB2 -0.08 0.05 -0.23 -0.04 1.64 1.34 2wn1A1 LEU 46 HB3 -0.23 0.09 -0.14 -0.04 1.64 1.32 2wn1A1 LEU 46 HG -0.09 0.03 -0.50 -0.04 1.64 1.04 2wn1A1 LEU 46 HD13 -0.16 -0.02 -0.25 -0.04 0.93 0.46 2wn1A1 LEU 46 HD23 -0.19 0.02 -0.12 -0.04 0.89 0.55 2wn1A1 ALA 47 H -0.01 0.13 0.04 -0.55 8.40 8.01 2wn1A1 ALA 47 HA 0.05 0.06 0.50 -0.75 4.34 4.19 2wn1A1 ALA 47 HB3 0.15 0.01 0.05 -0.04 1.41 1.58 2wn1A1 PRO 48 HA 0.04 0.15 0.29 -0.51 4.44 4.41 2wn1A1 PRO 48 HB2 0.01 -0.06 0.04 -0.04 2.28 2.22 2wn1A1 PRO 48 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 2wn1A1 PRO 48 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 2wn1A1 PRO 48 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2wn1A1 PRO 48 HD2 0.03 0.02 0.19 -0.04 3.68 3.88 2wn1A1 PRO 48 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 2wn1A1 GLY 49 H 0.03 0.50 0.29 -0.55 8.43 8.70 2wn1A1 GLY 49 HA2 -0.05 -0.08 0.30 -0.51 4.01 3.67 2wn1A1 GLY 49 HA3 -0.09 0.19 0.84 -0.51 4.01 4.44 2wn1A1 ILE 50 H -0.15 0.12 0.13 -0.55 8.25 7.81 2wn1A1 ILE 50 HA -0.02 0.32 0.93 -0.75 4.18 4.65 2wn1A1 ILE 50 HB -0.09 -0.06 0.10 -0.04 1.89 1.80 2wn1A1 ILE 50 HG12 -0.06 0.05 -0.14 -0.04 1.49 1.30 2wn1A1 ILE 50 HG13 -0.07 -0.10 -0.20 -0.04 1.21 0.80 2wn1A1 ILE 50 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.61 2wn1A1 ILE 50 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.74 2wn1A1 HIS 51 H 0.09 0.54 0.19 -0.55 8.41 8.69 2wn1A1 HIS 51 HA 0.01 0.35 0.80 -0.75 4.63 5.05 2wn1A1 HIS 51 HB2 -0.06 -0.10 0.05 -0.04 3.26 3.11 2wn1A1 HIS 51 HB3 0.02 0.13 0.01 -0.04 3.20 3.32 2wn1A1 HIS 51 HD2 -0.05 0.07 -0.25 -0.04 6.97 6.69 2wn1A1 HIS 51 HE1 -0.00 -0.14 -0.01 -0.04 7.75 7.55 2wn1A1 GLY 52 H 0.12 0.78 0.24 -0.55 8.43 9.02 2wn1A1 GLY 52 HA2 0.06 -0.07 0.32 -0.51 4.01 3.80 2wn1A1 GLY 52 HA3 0.10 0.04 0.22 -0.51 4.01 3.86 2wn1A1 PHE 53 H -0.45 0.12 -0.01 -0.55 8.34 7.45 2wn1A1 PHE 53 HA -0.19 0.38 0.95 -0.75 4.62 5.01 2wn1A1 PHE 53 HB2 -0.07 -0.05 -0.14 -0.04 3.15 2.85 2wn1A1 PHE 53 HB3 -0.13 0.19 0.06 -0.04 3.06 3.14 2wn1A1 PHE 53 HD2 -0.11 0.23 -0.01 -0.04 7.28 7.35 2wn1A1 PHE 53 HE2 -0.05 -0.03 -0.19 -0.04 7.38 7.07 2wn1A1 PHE 53 HZ 0.08 -0.07 -0.19 -0.04 7.32 7.09 2wn1A1 HIS 54 H -0.11 0.39 0.19 -0.55 8.41 8.33 2wn1A1 HIS 54 HA -0.25 0.24 1.13 -0.75 4.63 5.00 2wn1A1 HIS 54 HB2 0.01 -0.01 -0.15 -0.04 3.26 3.06 2wn1A1 HIS 54 HB3 -0.46 0.04 0.00 -0.04 3.20 2.74 2wn1A1 HIS 54 HD2 -0.01 0.07 -0.12 -0.04 6.97 6.86 2wn1A1 HIS 54 HE1 -0.19 0.06 -0.08 -0.04 7.75 7.50 2wn1A1 LEU 55 H -0.10 0.68 0.37 -0.55 8.37 8.78 2wn1A1 LEU 55 HA 0.04 0.33 1.03 -0.75 4.35 4.99 2wn1A1 LEU 55 HB2 -0.10 -0.15 0.25 -0.04 1.64 1.61 2wn1A1 LEU 55 HB3 -0.05 0.09 0.01 -0.04 1.64 1.65 2wn1A1 LEU 55 HG -0.18 -0.02 -0.07 -0.04 1.64 1.33 2wn1A1 LEU 55 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 2wn1A1 LEU 55 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 2wn1A1 HIS 56 H 0.25 0.68 0.32 -0.55 8.41 9.11 2wn1A1 HIS 56 HA 0.07 0.02 0.92 -0.75 4.63 4.89 2wn1A1 HIS 56 HB2 0.07 -0.04 0.07 -0.04 3.26 3.32 2wn1A1 HIS 56 HB3 0.06 0.24 -0.09 -0.04 3.20 3.37 2wn1A1 HIS 56 HD2 0.18 0.00 -0.55 -0.04 6.97 6.56 2wn1A1 HIS 56 HE1 0.18 -0.06 -0.14 -0.04 7.75 7.69 2wn1A1 GLU 57 H 0.07 0.50 0.11 -0.55 8.60 8.73 2wn1A1 GLU 57 HA 0.09 -0.02 0.20 -0.75 4.29 3.81 2wn1A1 GLU 57 HB2 0.00 -0.07 -0.05 -0.04 2.09 1.94 2wn1A1 GLU 57 HB3 0.05 -0.00 0.12 -0.04 1.99 2.12 2wn1A1 GLU 57 HG2 0.08 0.05 -0.24 -0.04 2.34 2.18 2wn1A1 GLU 57 HG3 0.10 -0.02 0.01 -0.04 2.34 2.39 2wn1A1 LYS 58 H 0.12 0.66 0.10 -0.55 8.42 8.74 2wn1A1 LYS 58 HA 0.07 0.20 0.64 -0.75 4.32 4.48 2wn1A1 LYS 58 HB2 0.06 0.05 0.04 -0.04 1.87 1.98 2wn1A1 LYS 58 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2wn1A1 LYS 58 HG2 0.04 0.00 -0.07 -0.04 1.46 1.39 2wn1A1 LYS 58 HG3 0.05 -0.10 -0.13 -0.04 1.46 1.24 2wn1A1 PRO 59 HA 0.02 0.04 0.00 -0.51 4.44 4.00 2wn1A1 PRO 59 HB2 -0.02 -0.06 0.15 -0.04 2.28 2.31 2wn1A1 PRO 59 HB3 -0.04 -0.07 -0.02 -0.04 2.02 1.85 2wn1A1 PRO 59 HG2 -0.04 -0.07 0.09 -0.04 2.03 1.98 2wn1A1 PRO 59 HG3 -0.10 0.44 0.15 -0.04 2.03 2.48 2wn1A1 PRO 59 HD2 0.00 0.02 0.06 -0.04 3.68 3.73 2wn1A1 PRO 59 HD3 0.01 0.19 0.29 -0.04 3.65 4.09 2wn1A1 SER 60 H 0.03 0.75 -0.40 -0.55 8.46 8.30 2wn1A1 SER 60 HA 0.01 0.08 0.75 -0.75 4.49 4.58 2wn1A1 SER 60 HB2 0.01 0.04 -0.25 -0.04 3.95 3.71 2wn1A1 SER 60 HB3 0.02 0.23 -0.27 -0.04 3.93 3.87 2wn1A1 CYS 61 H -0.00 0.12 0.05 -0.55 8.50 8.12 2wn1A1 CYS 61 HA -0.02 0.29 0.75 -0.75 4.58 4.84 2wn1A1 CYS 61 HB2 -0.01 -0.03 -0.06 -0.04 2.97 2.84 2wn1A1 CYS 61 HB3 -0.02 0.04 0.00 -0.04 2.97 2.95 2wn1A1 ALA 62 H -0.00 -0.01 -0.13 -0.55 8.40 7.71 2wn1A1 ALA 62 HA -0.01 0.09 0.31 -0.75 4.34 3.97 2wn1A1 ALA 62 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2wn1A1 PRO 63 HA -0.01 0.06 0.61 -0.51 4.44 4.59 2wn1A1 PRO 63 HB2 -0.00 -0.04 -0.11 -0.04 2.28 2.09 2wn1A1 PRO 63 HB3 -0.00 0.07 -0.10 -0.04 2.02 1.96 2wn1A1 PRO 63 HG2 -0.00 0.19 -0.19 -0.04 2.03 1.99 2wn1A1 PRO 63 HG3 -0.01 0.18 -0.07 -0.04 2.03 2.10 2wn1A1 PRO 63 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 2wn1A1 PRO 63 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 2wn1A1 GLY 64 H 0.00 0.53 0.31 -0.55 8.43 8.73 2wn1A1 GLY 64 HA2 0.00 0.16 0.67 -0.51 4.01 4.33 2wn1A1 GLY 64 HA3 0.01 0.03 0.19 -0.51 4.01 3.72 2wn1A1 MET 65 H 0.00 0.18 0.10 -0.55 8.47 8.21 2wn1A1 MET 65 HA 0.00 0.31 0.87 -0.75 4.52 4.96 2wn1A1 MET 65 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 2wn1A1 MET 65 HB3 0.00 -0.09 -0.07 -0.04 2.03 1.83 2wn1A1 MET 65 HG2 0.00 -0.01 -0.15 -0.04 2.63 2.43 2wn1A1 MET 65 HG3 0.00 0.02 -0.09 -0.04 2.56 2.45 2wn1A1 MET 65 HE3 0.00 0.01 -0.14 -0.04 2.10 1.94 2wn1A1 LYS 66 H 0.00 0.59 0.19 -0.55 8.42 8.65 2wn1A1 LYS 66 HA 0.00 0.12 0.78 -0.75 4.32 4.47 2wn1A1 ASP 67 H 0.00 0.19 0.07 -0.55 8.40 8.11 2wn1A1 ASP 67 HA 0.00 0.04 0.32 -0.75 4.63 4.24 2wn1A1 ASP 67 HB2 0.00 0.17 -0.16 -0.04 2.71 2.68 2wn1A1 ASP 67 HB3 0.00 0.02 0.24 -0.04 2.70 2.93 2wn1A1 GLY 68 H 0.00 0.02 -0.29 -0.55 8.43 7.61 2wn1A1 GLY 68 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 2wn1A1 GLY 68 HA3 0.00 0.14 0.37 -0.51 4.01 4.01 2wn1A1 LYS 69 H 0.00 0.23 -0.39 -0.55 8.42 7.70 2wn1A1 LYS 69 HA 0.00 0.18 0.96 -0.75 4.32 4.70 2wn1A1 ALA 70 H 0.00 0.15 0.10 -0.55 8.40 8.11 2wn1A1 ALA 70 HA 0.00 0.16 0.61 -0.75 4.34 4.36 2wn1A1 ALA 70 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2wn1A1 VAL 71 H 0.00 0.87 0.45 -0.55 8.24 9.01 2wn1A1 VAL 71 HA 0.01 0.19 0.75 -0.75 4.13 4.32 2wn1A1 VAL 71 HB 0.01 -0.08 0.10 -0.04 2.12 2.10 2wn1A1 VAL 71 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 2wn1A1 VAL 71 HG23 0.01 0.04 -0.07 -0.04 0.95 0.88 2wn1A1 PRO 72 HA -0.01 0.12 0.22 -0.51 4.44 4.25 2wn1A1 PRO 72 HB2 -0.01 0.14 0.03 -0.04 2.28 2.40 2wn1A1 PRO 72 HB3 -0.01 0.07 -0.45 -0.04 2.02 1.58 2wn1A1 PRO 72 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 2wn1A1 PRO 72 HG3 -0.00 -0.07 -0.27 -0.04 2.03 1.65 2wn1A1 PRO 72 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2wn1A1 PRO 72 HD3 0.00 0.31 0.34 -0.04 3.65 4.26 2wn1A1 ALA 73 H -0.02 0.17 -0.10 -0.55 8.40 7.91 2wn1A1 ALA 73 HA -0.03 0.28 -0.11 -0.75 4.34 3.73 2wn1A1 ALA 73 HB3 -0.08 0.02 -0.19 -0.04 1.41 1.12 2wn1A1 LEU 74 H -0.01 0.26 -0.64 -0.55 8.37 7.44 2wn1A1 LEU 74 HA 0.01 0.08 0.28 -0.75 4.35 3.97 2wn1A1 LEU 74 HB2 0.01 0.05 -0.10 -0.04 1.64 1.56 2wn1A1 LEU 74 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 2wn1A1 LEU 74 HG 0.02 -0.04 -0.17 -0.04 1.64 1.41 2wn1A1 LEU 74 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 2wn1A1 LEU 74 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.61 2wn1A1 ALA 75 H 0.00 0.53 -0.53 -0.55 8.40 7.85 2wn1A1 ALA 75 HA 0.01 -0.02 0.17 -0.75 4.34 3.75 2wn1A1 ALA 75 HB3 0.01 0.03 -0.14 -0.04 1.41 1.26 2wn1A1 ALA 76 H 0.01 0.37 -0.89 -0.55 8.40 7.34 2wn1A1 ALA 76 HA 0.05 0.04 0.59 -0.75 4.34 4.27 2wn1A1 ALA 76 HB3 0.01 0.06 0.11 -0.04 1.41 1.54 2wn1A1 GLY 77 H 0.06 0.41 -0.16 -0.55 8.43 8.19 2wn1A1 GLY 77 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 2wn1A1 GLY 77 HA3 0.05 -0.00 0.52 -0.51 4.01 4.07 2wn1A1 GLY 78 H -0.03 0.04 0.12 -0.55 8.43 8.01 2wn1A1 GLY 78 HA2 -0.18 0.14 0.47 -0.51 4.01 3.93 2wn1A1 GLY 78 HA3 -0.19 -0.03 0.36 -0.51 4.01 3.64 2wn1A1 HIS 79 H -0.59 0.03 0.09 -0.55 8.41 7.39 2wn1A1 HIS 79 HA -0.54 0.25 0.55 -0.75 4.63 4.14 2wn1A1 HIS 79 HB2 -1.00 -0.11 0.01 -0.04 3.26 2.12 2wn1A1 HIS 79 HB3 -0.35 0.06 -0.04 -0.04 3.20 2.83 2wn1A1 HIS 79 HD2 0.16 -0.10 -0.06 -0.04 6.97 6.92 2wn1A1 HIS 79 HE1 0.09 0.07 -0.12 -0.04 7.75 7.74 2wn1A1 LEU 80 H -0.11 0.85 0.34 -0.55 8.37 8.90 2wn1A1 LEU 80 HA -0.11 0.02 0.43 -0.75 4.35 3.94 2wn1A1 LEU 80 HB2 -0.23 0.17 -0.14 -0.04 1.64 1.41 2wn1A1 LEU 80 HB3 -0.14 -0.13 0.16 -0.04 1.64 1.48 2wn1A1 LEU 80 HG -0.15 -0.15 -0.18 -0.04 1.64 1.12 2wn1A1 LEU 80 HD13 -0.41 0.02 -0.02 -0.04 0.93 0.48 2wn1A1 LEU 80 HD23 -0.31 0.04 -0.07 -0.04 0.89 0.51 2wn1A1 ASP 81 H -0.04 0.20 0.10 -0.55 8.40 8.12 2wn1A1 ASP 81 HA 0.04 -0.02 0.87 -0.75 4.63 4.76 2wn1A1 ASP 81 HB2 0.07 0.14 -0.27 -0.04 2.71 2.61 2wn1A1 ASP 81 HB3 0.04 0.09 0.17 -0.04 2.70 2.96 2wn1A1 PRO 82 HA 0.01 0.11 0.40 -0.51 4.44 4.45 2wn1A1 PRO 82 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2wn1A1 PRO 82 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2wn1A1 PRO 82 HG2 -0.01 0.11 0.05 -0.04 2.03 2.14 2wn1A1 PRO 82 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 2wn1A1 PRO 82 HD2 -0.01 0.08 0.12 -0.04 3.68 3.83 2wn1A1 PRO 82 HD3 -0.04 0.08 -0.18 -0.04 3.65 3.47 2wn1A1 ASN 83 H 0.01 0.07 -0.21 -0.55 8.53 7.86 2wn1A1 ASN 83 HA 0.01 0.16 0.48 -0.75 4.76 4.65 2wn1A1 ASN 83 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.78 2wn1A1 ASN 83 HB3 -0.00 0.05 0.05 -0.04 2.79 2.85 2wn1A1 ASN 83 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 2wn1A1 ASN 83 HD22 -0.01 0.05 0.00 -0.04 7.74 7.75 2wn1A1 LYS 84 H 0.02 0.42 -0.51 -0.55 8.42 7.80 2wn1A1 LYS 84 HA 0.03 -0.00 0.31 -0.75 4.32 3.91 2wn1A1 LYS 84 HB2 0.01 0.18 -0.11 -0.04 1.87 1.91 2wn1A1 LYS 84 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 2wn1A1 THR 85 H 0.03 -0.02 -0.17 -0.55 8.28 7.57 2wn1A1 THR 85 HA -0.01 0.21 0.48 -0.75 4.39 4.32 2wn1A1 THR 85 HB -0.07 0.24 0.05 -0.04 4.32 4.51 2wn1A1 THR 85 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 2wn1A1 GLY 86 H 0.08 -0.01 -0.11 -0.55 8.43 7.84 2wn1A1 GLY 86 HA2 0.15 -0.02 0.24 -0.51 4.01 3.87 2wn1A1 GLY 86 HA3 0.04 0.13 0.32 -0.51 4.01 3.98 2wn1A1 VAL 87 H -0.33 0.06 -0.25 -0.55 8.24 7.18 2wn1A1 VAL 87 HA -0.13 0.15 0.85 -0.75 4.13 4.24 2wn1A1 VAL 87 HB -0.08 0.18 -0.25 -0.04 2.12 1.92 2wn1A1 VAL 87 HG13 -0.15 -0.05 -0.15 -0.04 0.97 0.58 2wn1A1 VAL 87 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 2wn1A1 HIS 88 H -0.05 0.19 0.08 -0.55 8.41 8.08 2wn1A1 HIS 88 HA -0.21 0.07 0.83 -0.75 4.63 4.57 2wn1A1 HIS 88 HB2 0.11 0.02 0.01 -0.04 3.26 3.36 2wn1A1 HIS 88 HB3 -0.05 -0.04 0.02 -0.04 3.20 3.08 2wn1A1 HIS 88 HD2 0.01 -0.06 -0.37 -0.04 6.97 6.50 2wn1A1 HIS 88 HE1 -0.56 0.11 -0.12 -0.04 7.75 7.14 2wn1A1 LEU 89 H -0.35 0.13 0.09 -0.55 8.37 7.70 2wn1A1 LEU 89 HA -0.06 0.40 0.77 -0.75 4.35 4.71 2wn1A1 LEU 89 HB2 -0.13 -0.03 -0.16 -0.04 1.64 1.28 2wn1A1 LEU 89 HB3 -0.07 0.01 0.07 -0.04 1.64 1.61 2wn1A1 LEU 89 HG -0.10 -0.14 -0.70 -0.04 1.64 0.66 2wn1A1 LEU 89 HD13 -0.06 0.01 -0.32 -0.04 0.93 0.53 2wn1A1 LEU 89 HD23 -0.01 0.04 0.06 -0.04 0.89 0.93 2wn1A1 GLY 90 H -0.50 -0.10 0.01 -0.55 8.43 7.29 2wn1A1 GLY 90 HA2 -0.35 0.04 0.23 -0.51 4.01 3.42 2wn1A1 GLY 90 HA3 -0.43 0.15 0.40 -0.51 4.01 3.62 2wn1A1 PRO 91 HA -0.31 0.34 0.40 -0.51 4.44 4.36 2wn1A1 PRO 91 HB2 -0.94 0.04 -0.00 -0.04 2.28 1.33 2wn1A1 PRO 91 HB3 -0.38 0.09 0.13 -0.04 2.02 1.83 2wn1A1 PRO 91 HG2 -1.08 0.01 -0.06 -0.04 2.03 0.86 2wn1A1 PRO 91 HG3 -0.53 0.07 -1.00 -0.04 2.03 0.53 2wn1A1 PRO 91 HD2 -1.51 0.09 0.11 -0.04 3.68 2.32 2wn1A1 PRO 91 HD3 -1.30 0.04 0.08 -0.04 3.65 2.43 2wn1A1 TYR 92 H -0.47 0.12 -0.25 -0.55 8.29 7.14 2wn1A1 TYR 92 HA -0.07 0.22 0.83 -0.75 4.56 4.79 2wn1A1 TYR 92 HB2 -0.08 0.01 0.04 -0.04 3.06 2.99 2wn1A1 TYR 92 HB3 -0.05 -0.01 0.15 -0.04 2.98 3.04 2wn1A1 TYR 92 HD2 -0.07 0.06 -0.09 -0.04 7.15 7.01 2wn1A1 TYR 92 HE2 -0.01 0.07 0.02 -0.04 6.85 6.89 2wn1A1 ASN 93 H -0.10 0.35 -0.38 -0.55 8.53 7.86 2wn1A1 ASN 93 HA 0.00 0.12 0.92 -0.75 4.76 5.05 2wn1A1 ASN 93 HB2 -0.02 0.08 -0.13 -0.04 2.88 2.77 2wn1A1 ASN 93 HB3 -0.08 0.03 -0.04 -0.04 2.79 2.67 2wn1A1 ASN 93 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2wn1A1 ASN 93 HD22 0.00 0.12 0.01 -0.04 7.74 7.84 2wn1A1 ASP 94 H -0.01 0.18 0.09 -0.55 8.40 8.11 2wn1A1 ASP 94 HA -0.03 0.16 0.33 -0.75 4.63 4.34 2wn1A1 ASP 94 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2wn1A1 ASP 94 HB3 -0.01 0.02 0.00 -0.04 2.70 2.66 2wn1A1 LYS 95 H -0.04 0.03 -0.40 -0.55 8.42 7.46 2wn1A1 LYS 95 HA -0.03 0.15 0.36 -0.75 4.32 4.04 2wn1A1 LYS 95 HB2 -0.03 -0.00 -0.05 -0.04 1.87 1.75 2wn1A1 LYS 95 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 2wn1A1 LYS 95 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2wn1A1 LYS 95 HG3 -0.02 -0.11 -0.04 -0.04 1.46 1.26 2wn1A1 LYS 95 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2wn1A1 LYS 95 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 2wn1A1 LYS 95 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2wn1A1 LYS 95 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2wn1A1 GLY 96 H -0.09 0.34 -0.52 -0.55 8.43 7.61 2wn1A1 GLY 96 HA2 -0.20 0.15 0.79 -0.51 4.01 4.24 2wn1A1 GLY 96 HA3 -0.20 -0.15 0.16 -0.51 4.01 3.32 2wn1A1 HIS 97 H -0.47 0.42 0.30 -0.55 8.41 8.12 2wn1A1 HIS 97 HA -0.05 -0.10 0.42 -0.75 4.63 4.14 2wn1A1 HIS 97 HB2 -0.12 -0.09 0.09 -0.04 3.26 3.11 2wn1A1 HIS 97 HB3 -0.05 0.15 -0.06 -0.04 3.20 3.20 2wn1A1 HIS 97 HD2 0.31 -0.07 -0.08 -0.04 6.97 7.09 2wn1A1 HIS 97 HE1 -0.02 -0.02 -0.21 -0.04 7.75 7.46 2wn1A1 LEU 98 H 0.02 0.01 0.31 -0.55 8.37 8.16 2wn1A1 LEU 98 HA -0.04 0.15 0.48 -0.75 4.35 4.19 2wn1A1 LEU 98 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 2wn1A1 LEU 98 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 2wn1A1 LEU 98 HG -0.04 0.03 -0.19 -0.04 1.64 1.40 2wn1A1 LEU 98 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2wn1A1 LEU 98 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 2wn1A1 GLY 99 H -0.04 0.44 -0.18 -0.55 8.43 8.10 2wn1A1 GLY 99 HA2 -0.10 0.12 0.40 -0.51 4.01 3.91 2wn1A1 GLY 99 HA3 -0.11 0.06 0.44 -0.51 4.01 3.89 2wn1A1 ASP 100 H -0.11 0.43 -0.77 -0.55 8.40 7.40 2wn1A1 ASP 100 HA -0.11 -0.01 0.62 -0.75 4.63 4.38 2wn1A1 ASP 100 HB2 -0.21 0.36 -0.05 -0.04 2.71 2.77 2wn1A1 ASP 100 HB3 -0.28 -0.17 -0.25 -0.04 2.70 1.95 2wn1A1 LEU 101 H -0.08 0.27 0.32 -0.55 8.37 8.33 2wn1A1 LEU 101 HA -0.22 0.13 0.86 -0.75 4.35 4.36 2wn1A1 LEU 101 HB2 -0.34 0.34 0.10 -0.04 1.64 1.69 2wn1A1 LEU 101 HB3 -0.40 -0.02 0.07 -0.04 1.64 1.24 2wn1A1 LEU 101 HG -0.39 -0.00 -0.01 -0.04 1.64 1.20 2wn1A1 LEU 101 HD13 -1.34 -0.02 -0.20 -0.04 0.93 -0.68 2wn1A1 LEU 101 HD23 -0.33 0.01 -0.25 -0.04 0.89 0.27 2wn1A1 PRO 102 HA 0.02 -0.02 0.59 -0.51 4.44 4.51 2wn1A1 PRO 102 HB2 0.17 0.09 -0.04 -0.04 2.28 2.46 2wn1A1 PRO 102 HB3 0.16 -0.03 0.13 -0.04 2.02 2.23 2wn1A1 PRO 102 HG2 0.11 0.03 -0.03 -0.04 2.03 2.10 2wn1A1 PRO 102 HG3 -0.12 0.02 0.11 -0.04 2.03 2.00 2wn1A1 PRO 102 HD2 -0.02 0.09 -0.00 -0.04 3.68 3.71 2wn1A1 PRO 102 HD3 -0.13 0.11 0.16 -0.04 3.65 3.74 2wn1A1 GLY 103 H 0.35 0.03 0.12 -0.55 8.43 8.38 2wn1A1 GLY 103 HA2 0.15 0.12 0.34 -0.51 4.01 4.11 2wn1A1 GLY 103 HA3 0.11 -0.07 0.22 -0.51 4.01 3.76 2wn1A1 LEU 104 H 0.03 0.66 0.21 -0.55 8.37 8.72 2wn1A1 LEU 104 HA -0.15 0.10 0.63 -0.75 4.35 4.18 2wn1A1 LEU 104 HB2 -0.98 0.04 0.03 -0.04 1.64 0.69 2wn1A1 LEU 104 HB3 -0.20 -0.00 0.11 -0.04 1.64 1.50 2wn1A1 LEU 104 HG -0.22 0.03 -0.36 -0.04 1.64 1.05 2wn1A1 LEU 104 HD13 -0.66 -0.00 -0.08 -0.04 0.93 0.14 2wn1A1 LEU 104 HD23 -0.37 -0.01 -0.16 -0.04 0.89 0.31 2wn1A1 VAL 105 H 0.02 0.23 0.17 -0.55 8.24 8.11 2wn1A1 VAL 105 HA -0.02 0.11 0.61 -0.75 4.13 4.07 2wn1A1 VAL 105 HB -0.01 -0.05 0.18 -0.04 2.12 2.19 2wn1A1 VAL 105 HG13 -0.17 -0.03 -0.18 -0.04 0.97 0.56 2wn1A1 VAL 105 HG23 -0.22 0.04 -0.03 -0.04 0.95 0.69 2wn1A1 VAL 106 H 0.03 0.72 0.35 -0.55 8.24 8.78 2wn1A1 VAL 106 HA -0.00 0.15 1.01 -0.75 4.13 4.53 2wn1A1 VAL 106 HB 0.13 0.11 0.11 -0.04 2.12 2.43 2wn1A1 VAL 106 HG13 0.01 0.02 -0.58 -0.04 0.97 0.38 2wn1A1 VAL 106 HG23 -0.04 0.00 -0.32 -0.04 0.95 0.56 2wn1A1 ASN 107 H -0.00 0.73 0.27 -0.55 8.53 8.98 2wn1A1 ASN 107 HA -0.01 0.10 0.39 -0.75 4.76 4.49 2wn1A1 ASN 107 HB2 0.00 -0.12 0.10 -0.04 2.88 2.82 2wn1A1 ASN 107 HB3 0.00 -0.10 0.19 -0.04 2.79 2.84 2wn1A1 ASN 107 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 2wn1A1 ASN 107 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 2wn1A1 ALA 108 H -0.00 0.15 0.19 -0.55 8.40 8.19 2wn1A1 ALA 108 HA 0.00 0.16 0.46 -0.75 4.34 4.21 2wn1A1 ALA 108 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2wn1A1 ASP 109 H 0.00 -0.02 -0.28 -0.55 8.40 7.55 2wn1A1 ASP 109 HA 0.00 0.23 0.70 -0.75 4.63 4.81 2wn1A1 ASP 109 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 2wn1A1 ASP 109 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 2wn1A1 GLY 110 H 0.00 0.41 -0.47 -0.55 8.43 7.83 2wn1A1 GLY 110 HA2 0.00 0.33 0.18 -0.51 4.01 4.01 2wn1A1 GLY 110 HA3 -0.00 0.06 0.52 -0.51 4.01 4.07 2wn1A1 THR 111 H -0.00 -0.10 -0.31 -0.55 8.28 7.32 2wn1A1 THR 111 HA -0.01 0.25 0.74 -0.75 4.39 4.61 2wn1A1 THR 111 HB 0.00 0.16 0.04 -0.04 4.32 4.48 2wn1A1 THR 111 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2wn1A1 ALA 112 H -0.02 0.53 0.10 -0.55 8.40 8.46 2wn1A1 ALA 112 HA -0.02 0.17 0.98 -0.75 4.34 4.72 2wn1A1 ALA 112 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.23 2wn1A1 THR 113 H 0.01 -0.02 0.19 -0.55 8.28 7.92 2wn1A1 THR 113 HA -0.13 0.51 0.97 -0.75 4.39 4.99 2wn1A1 THR 113 HB -0.03 0.00 0.05 -0.04 4.32 4.30 2wn1A1 THR 113 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 2wn1A1 TYR 114 H 0.12 -0.08 0.19 -0.55 8.29 7.98 2wn1A1 TYR 114 HA -0.02 0.09 0.53 -0.75 4.56 4.41 2wn1A1 TYR 114 HB2 -0.01 -0.09 0.13 -0.04 3.06 3.05 2wn1A1 TYR 114 HB3 -0.02 -0.01 0.22 -0.04 2.98 3.13 2wn1A1 TYR 114 HD2 0.01 -0.05 -0.07 -0.04 7.15 7.00 2wn1A1 TYR 114 HE2 0.03 -0.04 0.01 -0.04 6.85 6.80 2wn1A1 PRO 115 HA -0.02 0.25 0.61 -0.51 4.44 4.76 2wn1A1 PRO 115 HB2 -0.15 -0.05 -0.05 -0.04 2.28 2.00 2wn1A1 PRO 115 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.89 2wn1A1 PRO 115 HG2 -0.14 -0.04 0.09 -0.04 2.03 1.90 2wn1A1 PRO 115 HG3 -0.10 0.09 0.14 -0.04 2.03 2.12 2wn1A1 PRO 115 HD2 -0.49 0.01 0.25 -0.04 3.68 3.41 2wn1A1 PRO 115 HD3 -0.14 0.25 0.41 -0.04 3.65 4.12 2wn1A1 VAL 116 H 0.14 0.61 0.29 -0.55 8.24 8.72 2wn1A1 VAL 116 HA 0.09 0.13 0.98 -0.75 4.13 4.58 2wn1A1 VAL 116 HB 0.18 -0.01 -0.01 -0.04 2.12 2.24 2wn1A1 VAL 116 HG13 0.25 0.09 -0.15 -0.04 0.97 1.11 2wn1A1 VAL 116 HG23 0.27 0.04 0.05 -0.04 0.95 1.27 2wn1A1 LEU 117 H 0.13 0.15 0.13 -0.55 8.37 8.23 2wn1A1 LEU 117 HA 0.18 0.18 0.86 -0.75 4.35 4.81 2wn1A1 LEU 117 HB2 0.08 -0.05 -0.05 -0.04 1.64 1.57 2wn1A1 LEU 117 HB3 0.11 -0.04 0.10 -0.04 1.64 1.77 2wn1A1 LEU 117 HG 0.13 0.03 -0.49 -0.04 1.64 1.27 2wn1A1 LEU 117 HD13 0.11 0.04 -0.57 -0.04 0.93 0.47 2wn1A1 LEU 117 HD23 0.09 0.03 -0.11 -0.04 0.89 0.86 2wn1A1 ALA 118 H 0.24 0.73 0.26 -0.55 8.40 9.09 2wn1A1 ALA 118 HA 0.04 0.19 1.00 -0.75 4.34 4.82 2wn1A1 ALA 118 HB3 0.09 -0.00 0.16 -0.04 1.41 1.61 2wn1A1 PRO 119 HA 0.11 0.31 0.44 -0.51 4.44 4.78 2wn1A1 PRO 119 HB2 0.10 0.01 0.01 -0.04 2.28 2.36 2wn1A1 PRO 119 HB3 0.11 0.02 0.11 -0.04 2.02 2.22 2wn1A1 PRO 119 HG2 0.30 -0.00 0.05 -0.04 2.03 2.34 2wn1A1 PRO 119 HG3 0.17 -0.00 0.02 -0.04 2.03 2.18 2wn1A1 PRO 119 HD2 0.07 0.26 0.23 -0.04 3.68 4.20 2wn1A1 PRO 119 HD3 0.17 0.43 0.06 -0.04 3.65 4.27 2wn1A1 ARG 120 H 0.03 0.16 -0.21 -0.55 8.46 7.88 2wn1A1 ARG 120 HA 0.02 0.06 0.39 -0.75 4.34 4.06 2wn1A1 ARG 120 HB2 -0.02 0.08 0.06 -0.04 1.90 1.98 2wn1A1 ARG 120 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 2wn1A1 ARG 120 HG2 0.01 -0.07 -0.10 -0.04 1.67 1.48 2wn1A1 ARG 120 HG3 -0.02 0.32 0.03 -0.04 1.67 1.96 2wn1A1 ARG 120 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.02 2wn1A1 ARG 120 HD3 -0.02 -0.16 -0.38 -0.04 3.22 2.62 2wn1A1 LEU 121 H 0.05 0.20 -0.12 -0.55 8.37 7.96 2wn1A1 LEU 121 HA 0.03 0.04 0.77 -0.75 4.35 4.43 2wn1A1 LEU 121 HB2 0.12 0.10 0.14 -0.04 1.64 1.96 2wn1A1 LEU 121 HB3 0.07 -0.09 -0.08 -0.04 1.64 1.49 2wn1A1 LEU 121 HG 0.11 -0.02 -0.10 -0.04 1.64 1.58 2wn1A1 LEU 121 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2wn1A1 LEU 121 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2wn1A1 LYS 122 H 0.02 0.02 0.19 -0.55 8.42 8.10 2wn1A1 LYS 122 HA 0.01 0.24 0.90 -0.75 4.32 4.72 2wn1A1 LYS 122 HB2 0.01 -0.06 0.06 -0.04 1.87 1.83 2wn1A1 LYS 122 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2wn1A1 LYS 122 HG2 0.01 0.14 -0.21 -0.04 1.46 1.37 2wn1A1 LYS 122 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.34 2wn1A1 LYS 122 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.52 2wn1A1 LYS 122 HD3 0.02 0.13 -0.25 -0.04 1.68 1.55 2wn1A1 LYS 122 HE2 0.02 0.11 -0.05 -0.04 2.99 3.04 2wn1A1 LYS 122 HE3 0.01 -0.13 -0.05 -0.04 2.99 2.78 2wn1A1 SER 123 H 0.01 0.11 0.15 -0.55 8.46 8.20 2wn1A1 SER 123 HA -0.01 0.21 0.72 -0.75 4.49 4.66 2wn1A1 SER 123 HB2 -0.00 -0.09 0.07 -0.04 3.95 3.89 2wn1A1 SER 123 HB3 -0.00 0.18 -0.09 -0.04 3.93 3.97 2wn1A1 LEU 124 H -0.01 0.21 0.08 -0.55 8.37 8.10 2wn1A1 LEU 124 HA -0.01 0.13 0.24 -0.75 4.35 3.95 2wn1A1 LEU 124 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2wn1A1 LEU 124 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.62 2wn1A1 LEU 124 HG -0.03 -0.04 -0.06 -0.04 1.64 1.48 2wn1A1 LEU 124 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.68 2wn1A1 LEU 124 HD23 -0.07 0.04 -0.20 -0.04 0.89 0.62 2wn1A1 SER 125 H 0.01 0.05 -0.34 -0.55 8.46 7.63 2wn1A1 SER 125 HA 0.02 0.10 0.37 -0.75 4.49 4.22 2wn1A1 SER 125 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 2wn1A1 SER 125 HB3 0.01 -0.02 0.05 -0.04 3.93 3.94 2wn1A1 GLU 126 H 0.04 0.40 -0.34 -0.55 8.60 8.15 2wn1A1 GLU 126 HA 0.07 0.13 0.54 -0.75 4.29 4.28 2wn1A1 GLU 126 HB2 0.04 0.04 0.03 -0.04 2.09 2.16 2wn1A1 GLU 126 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 2wn1A1 GLU 126 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2wn1A1 GLU 126 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 2wn1A1 VAL 127 H 0.08 0.30 -0.41 -0.55 8.24 7.66 2wn1A1 VAL 127 HA 0.17 0.18 0.65 -0.75 4.13 4.38 2wn1A1 VAL 127 HB 0.05 -0.04 0.00 -0.04 2.12 2.10 2wn1A1 VAL 127 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2wn1A1 VAL 127 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.86 2wn1A1 LYS 128 H 0.07 0.10 0.01 -0.55 8.42 8.04 2wn1A1 LYS 128 HA 0.02 0.07 0.35 -0.75 4.32 4.01 2wn1A1 LYS 128 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 2wn1A1 LYS 128 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 2wn1A1 LYS 128 HG2 0.00 0.25 -0.08 -0.04 1.46 1.60 2wn1A1 LYS 128 HG3 0.02 0.07 -0.05 -0.04 1.46 1.46 2wn1A1 LYS 128 HD2 0.00 -0.15 -0.27 -0.04 1.69 1.23 2wn1A1 LYS 128 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2wn1A1 LYS 128 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.81 2wn1A1 LYS 128 HE3 -0.00 -0.07 -0.06 -0.04 2.99 2.81 2wn1A1 GLN 129 H -0.04 0.52 0.38 -0.55 8.47 8.78 2wn1A1 GLN 129 HA -0.09 -0.04 0.40 -0.75 4.36 3.87 2wn1A1 GLN 129 HB2 -0.22 0.19 -0.04 -0.04 2.15 2.04 2wn1A1 GLN 129 HB3 -0.18 -0.02 0.28 -0.04 2.02 2.05 2wn1A1 GLN 129 HG2 -0.06 -0.10 -0.04 -0.04 2.40 2.16 2wn1A1 GLN 129 HG3 -0.07 -0.02 0.01 -0.04 2.39 2.27 2wn1A1 GLN 129 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.94 2wn1A1 GLN 129 HE22 -0.03 -0.15 0.11 -0.04 7.69 7.57 2wn1A1 HIS 130 H 0.02 0.21 0.01 -0.55 8.41 8.10 2wn1A1 HIS 130 HA 0.04 0.21 0.33 -0.75 4.63 4.45 2wn1A1 HIS 130 HB2 0.04 0.05 -0.08 -0.04 3.26 3.22 2wn1A1 HIS 130 HB3 0.05 0.14 0.05 -0.04 3.20 3.40 2wn1A1 HIS 130 HD2 0.03 -0.09 -0.49 -0.04 6.97 6.37 2wn1A1 HIS 130 HE1 0.02 -0.16 0.04 -0.04 7.75 7.60 2wn1A1 ALA 131 H 0.18 0.46 0.04 -0.55 8.40 8.53 2wn1A1 ALA 131 HA 0.06 0.07 0.88 -0.75 4.34 4.59 2wn1A1 ALA 131 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 2wn1A1 LEU 132 H 0.05 0.76 0.36 -0.55 8.37 9.00 2wn1A1 LEU 132 HA -0.03 0.15 0.84 -0.75 4.35 4.56 2wn1A1 LEU 132 HB2 0.08 -0.02 0.03 -0.04 1.64 1.69 2wn1A1 LEU 132 HB3 0.09 -0.04 0.11 -0.04 1.64 1.76 2wn1A1 LEU 132 HG 0.15 0.03 -0.30 -0.04 1.64 1.48 2wn1A1 LEU 132 HD13 -0.52 0.02 -0.15 -0.04 0.93 0.24 2wn1A1 LEU 132 HD23 0.32 -0.02 -0.19 -0.04 0.89 0.96 2wn1A1 MET 133 H -0.03 0.67 0.31 -0.55 8.47 8.88 2wn1A1 MET 133 HA -0.06 0.18 0.95 -0.75 4.52 4.84 2wn1A1 MET 133 HB2 -0.29 0.00 -0.10 -0.04 2.15 1.72 2wn1A1 MET 133 HB3 0.06 -0.09 0.03 -0.04 2.03 1.99 2wn1A1 MET 133 HG2 -0.51 -0.04 -0.15 -0.04 2.63 1.88 2wn1A1 MET 133 HG3 -0.40 0.02 -0.16 -0.04 2.56 1.97 2wn1A1 MET 133 HE3 -0.54 0.03 -0.07 -0.04 2.10 1.48 2wn1A1 ILE 134 H -0.07 0.75 0.36 -0.55 8.25 8.74 2wn1A1 ILE 134 HA 0.13 0.33 1.04 -0.75 4.18 4.93 2wn1A1 ILE 134 HB -0.04 -0.13 0.09 -0.04 1.89 1.77 2wn1A1 ILE 134 HG12 0.12 0.09 -0.20 -0.04 1.49 1.45 2wn1A1 ILE 134 HG13 0.15 -0.05 -0.53 -0.04 1.21 0.74 2wn1A1 ILE 134 HG23 -0.13 0.03 -0.15 -0.04 0.93 0.64 2wn1A1 ILE 134 HD13 -0.04 -0.02 -0.24 -0.04 0.88 0.54 2wn1A1 HIS 135 H 0.22 0.57 0.18 -0.55 8.41 8.83 2wn1A1 HIS 135 HA 0.08 0.08 0.82 -0.75 4.63 4.86 2wn1A1 HIS 135 HB2 0.13 -0.03 0.13 -0.04 3.26 3.45 2wn1A1 HIS 135 HB3 0.11 0.21 0.11 -0.04 3.20 3.58 2wn1A1 HIS 135 HD2 0.14 0.01 -0.36 -0.04 6.97 6.72 2wn1A1 HIS 135 HE1 0.21 -0.02 -0.17 -0.04 7.75 7.71 2wn1A1 ALA 136 H 0.20 0.47 0.24 -0.55 8.40 8.76 2wn1A1 ALA 136 HA 0.21 0.06 0.63 -0.75 4.34 4.49 2wn1A1 ALA 136 HB3 0.09 -0.04 0.11 -0.04 1.41 1.52 2wn1A1 GLY 137 H 0.13 0.54 0.25 -0.55 8.43 8.80 2wn1A1 GLY 137 HA2 -0.02 0.03 0.61 -0.51 4.01 4.11 2wn1A1 GLY 137 HA3 0.01 0.19 0.41 -0.51 4.01 4.11 2wn1A1 GLY 138 H -0.05 0.03 0.09 -0.55 8.43 7.95 2wn1A1 GLY 138 HA2 -0.06 0.22 0.50 -0.51 4.01 4.16 2wn1A1 GLY 138 HA3 -0.08 -0.05 0.32 -0.51 4.01 3.69 2wn1A1 ASP 139 H -0.09 0.19 -0.04 -0.55 8.40 7.92 2wn1A1 ASP 139 HA -0.02 0.31 0.65 -0.75 4.63 4.82 2wn1A1 ASP 139 HB2 0.15 0.06 -0.29 -0.04 2.71 2.60 2wn1A1 ASP 139 HB3 0.06 -0.00 0.01 -0.04 2.70 2.73 2wn1A1 ASN 140 H -0.08 0.33 0.17 -0.55 8.53 8.41 2wn1A1 ASN 140 HA -0.35 0.22 0.85 -0.75 4.76 4.73 2wn1A1 ASN 140 HB2 -0.07 0.02 0.14 -0.04 2.88 2.94 2wn1A1 ASN 140 HB3 -0.08 0.01 0.02 -0.04 2.79 2.69 2wn1A1 ASN 140 HD21 0.01 0.57 0.14 -0.04 7.03 7.70 2wn1A1 ASN 140 HD22 -0.00 -0.06 0.05 -0.04 7.74 7.69 2wn1A1 TYR 141 H 0.04 0.03 -0.28 -0.55 8.29 7.53 2wn1A1 TYR 141 HA 0.08 -0.07 0.09 -0.75 4.56 3.91 2wn1A1 TYR 141 HB2 0.02 0.20 -0.06 -0.04 3.06 3.17 2wn1A1 TYR 141 HB3 -0.06 0.02 -0.23 -0.04 2.98 2.67 2wn1A1 TYR 141 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.06 2wn1A1 TYR 141 HE2 0.08 0.04 0.02 -0.04 6.85 6.95 2wn1A1 SER 142 H 0.21 0.06 -0.10 -0.55 8.46 8.09 2wn1A1 SER 142 HA 0.04 0.31 0.75 -0.75 4.49 4.83 2wn1A1 SER 142 HB2 0.06 0.20 -0.18 -0.04 3.95 3.98 2wn1A1 SER 142 HB3 0.02 0.09 -0.13 -0.04 3.93 3.87 2wn1A1 ASP 143 H -0.33 0.22 0.19 -0.55 8.40 7.93 2wn1A1 ASP 143 HA -0.14 -0.01 0.88 -0.75 4.63 4.61 2wn1A1 ASP 143 HB2 -0.45 0.07 0.11 -0.04 2.71 2.40 2wn1A1 ASP 143 HB3 -0.18 0.04 0.12 -0.04 2.70 2.65 2wn1A1 HIS 144 H -0.27 0.10 -0.11 -0.55 8.41 7.59 2wn1A1 HIS 144 HA -0.00 0.18 0.68 -0.75 4.63 4.73 2wn1A1 HIS 144 HB2 0.01 0.03 -0.04 -0.04 3.26 3.22 2wn1A1 HIS 144 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 2wn1A1 HIS 144 HD2 -0.00 0.12 -0.24 -0.04 6.97 6.81 2wn1A1 HIS 144 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 2wn1A1 PRO 145 HA 0.10 0.05 0.32 -0.51 4.44 4.40 2wn1A1 PRO 145 HB2 0.02 0.05 -0.05 -0.04 2.28 2.25 2wn1A1 PRO 145 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 2wn1A1 PRO 145 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2wn1A1 PRO 145 HG3 0.02 0.03 0.01 -0.04 2.03 2.06 2wn1A1 PRO 145 HD2 0.00 0.04 0.07 -0.04 3.68 3.75 2wn1A1 PRO 145 HD3 0.02 0.20 0.50 -0.04 3.65 4.33 2wn1A1 MET 146 H -0.00 0.16 -0.37 -0.55 8.47 7.71 2wn1A1 MET 146 HA -0.01 0.25 0.90 -0.75 4.52 4.91 2wn1A1 MET 146 HB2 -0.04 -0.05 -0.16 -0.04 2.15 1.87 2wn1A1 MET 146 HB3 -0.04 0.04 -0.02 -0.04 2.03 1.98 2wn1A1 MET 146 HG2 -0.01 -0.08 -0.31 -0.04 2.63 2.19 2wn1A1 MET 146 HG3 -0.02 0.02 -0.08 -0.04 2.56 2.44 2wn1A1 MET 146 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2wn1A1 PRO 147 HA -0.08 0.06 0.51 -0.51 4.44 4.42 2wn1A1 PRO 147 HB2 -0.07 0.00 -0.02 -0.04 2.28 2.16 2wn1A1 PRO 147 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2wn1A1 PRO 147 HG2 -0.02 0.04 0.08 -0.04 2.03 2.08 2wn1A1 PRO 147 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2wn1A1 PRO 147 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 2wn1A1 PRO 147 HD3 -0.01 0.22 0.24 -0.04 3.65 4.05 2wn1A1 LEU 148 H -0.13 0.12 0.22 -0.55 8.37 8.03 2wn1A1 LEU 148 HA -0.53 -0.01 0.33 -0.75 4.35 3.38 2wn1A1 LEU 148 HB2 -0.21 0.08 -0.15 -0.04 1.64 1.32 2wn1A1 LEU 148 HB3 -0.23 0.04 0.13 -0.04 1.64 1.54 2wn1A1 LEU 148 HG -0.13 -0.07 -0.09 -0.04 1.64 1.31 2wn1A1 LEU 148 HD13 -0.24 0.03 -0.07 -0.04 0.93 0.61 2wn1A1 LEU 148 HD23 -0.12 -0.00 -0.00 -0.04 0.89 0.72 2wn1A1 GLY 149 H -0.24 0.56 -0.05 -0.55 8.43 8.16 2wn1A1 GLY 149 HA2 -0.06 -0.00 0.33 -0.51 4.01 3.77 2wn1A1 GLY 149 HA3 -0.13 -0.05 0.36 -0.51 4.01 3.68 2wn1A1 GLY 150 H -0.14 0.54 -0.71 -0.55 8.43 7.57 2wn1A1 GLY 150 HA2 -0.06 -0.01 0.14 -0.51 4.01 3.56 2wn1A1 GLY 150 HA3 -0.05 0.04 0.43 -0.51 4.01 3.92 2wn1A1 GLY 151 H -0.15 0.31 -0.10 -0.55 8.43 7.95 2wn1A1 GLY 151 HA2 -0.02 0.21 0.22 -0.51 4.01 3.91 2wn1A1 GLY 151 HA3 -0.36 0.01 0.26 -0.51 4.01 3.41 2wn1A1 GLY 152 H -0.07 0.03 -0.18 -0.55 8.43 7.67 2wn1A1 GLY 152 HA2 0.03 -0.01 0.22 -0.51 4.01 3.74 2wn1A1 GLY 152 HA3 0.05 0.03 0.40 -0.51 4.01 3.99 2wn1A1 ALA 153 H 0.09 0.07 0.19 -0.55 8.40 8.20 2wn1A1 ALA 153 HA 0.10 0.03 0.29 -0.75 4.34 4.01 2wn1A1 ALA 153 HB3 0.05 0.02 0.08 -0.04 1.41 1.53 2wn1A1 ARG 154 H 0.02 0.15 0.13 -0.55 8.46 8.21 2wn1A1 ARG 154 HA -0.26 0.12 0.74 -0.75 4.34 4.19 2wn1A1 ARG 154 HB2 -0.08 0.15 -0.03 -0.04 1.90 1.90 2wn1A1 ARG 154 HB3 -0.21 0.00 -0.07 -0.04 1.80 1.48 2wn1A1 ARG 154 HG2 -0.15 0.01 -0.15 -0.04 1.67 1.34 2wn1A1 ARG 154 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.53 2wn1A1 ARG 154 HD2 -0.05 0.09 -0.30 -0.04 3.22 2.93 2wn1A1 ARG 154 HD3 -0.20 0.02 -0.14 -0.04 3.22 2.86 2wn1A1 MET 155 H -0.09 0.64 0.39 -0.55 8.47 8.86 2wn1A1 MET 155 HA -0.02 0.24 0.93 -0.75 4.52 4.92 2wn1A1 MET 155 HB2 0.02 -0.07 -0.09 -0.04 2.15 1.96 2wn1A1 MET 155 HB3 0.01 0.09 -0.15 -0.04 2.03 1.94 2wn1A1 MET 155 HG2 -0.03 -0.07 -0.01 -0.04 2.63 2.49 2wn1A1 MET 155 HG3 -0.00 -0.05 -0.03 -0.04 2.56 2.43 2wn1A1 MET 155 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.87 2wn1A1 ALA 156 H -0.08 0.50 0.35 -0.55 8.40 8.63 2wn1A1 ALA 156 HA -0.04 0.10 0.78 -0.75 4.34 4.43 2wn1A1 ALA 156 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.24 2wn1A1 CYS 157 H -0.02 0.71 0.33 -0.55 8.50 8.98 2wn1A1 CYS 157 HA -0.01 0.34 0.93 -0.75 4.58 5.08 2wn1A1 CYS 157 HB2 -0.07 0.03 -0.34 -0.04 2.97 2.54 2wn1A1 CYS 157 HB3 -0.03 -0.02 -0.08 -0.04 2.97 2.79 2wn1A1 GLY 158 H 0.02 0.48 0.22 -0.55 8.43 8.61 2wn1A1 GLY 158 HA2 0.02 0.02 0.63 -0.51 4.01 4.17 2wn1A1 GLY 158 HA3 0.04 0.16 0.38 -0.51 4.01 4.08 2wn1A1 VAL 159 H 0.02 0.13 0.12 -0.55 8.24 7.96 2wn1A1 VAL 159 HA 0.04 0.19 0.69 -0.75 4.13 4.29 2wn1A1 VAL 159 HB 0.01 -0.06 0.05 -0.04 2.12 2.09 2wn1A1 VAL 159 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 2wn1A1 VAL 159 HG23 0.01 0.01 -0.25 -0.04 0.95 0.69 2wn1A1 ILE 160 H 0.05 0.80 0.36 -0.55 8.25 8.91 2wn1A1 ILE 160 HA 0.04 0.04 0.67 -0.75 4.18 4.17 2wn1A1 ILE 160 HB 0.07 0.12 0.24 -0.04 1.89 2.27 2wn1A1 ILE 160 HG12 0.08 -0.06 -0.11 -0.04 1.49 1.36 2wn1A1 ILE 160 HG13 0.08 0.04 0.03 -0.04 1.21 1.32 2wn1A1 ILE 160 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 2wn1A1 ILE 160 HD13 0.14 0.01 -0.12 -0.04 0.88 0.87 2wn1A1 GLU 161 H 0.01 0.20 0.15 -0.55 8.60 8.41 2wn1A1 GLU 161 HA -0.01 0.12 0.15 -0.75 4.29 3.80