============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 32 1.000 24.705 -0.252 28.152 -99.200 -91.000 TYR 36 0.840 20.080 5.293 21.856 -99.200 -91.000 HIS 41 0.900 19.996 -4.448 7.923 -99.200 -91.000 PHE 43 1.000 26.014 1.744 11.798 -99.200 -91.000 TYR 47 0.840 26.082 7.128 7.522 -99.200 -91.000 TYR 62 0.840 27.684 7.562 15.267 -99.200 -91.000 PHE 65 1.000 31.907 -0.201 21.429 -99.200 -91.000 PHE 67 1.000 26.573 -7.260 20.419 -99.200 -91.000 HIS 83 0.900 31.978 9.998 20.767 -99.200 -91.000 HIS 94 0.900 13.335 -6.267 32.277 -99.200 -91.000 PHE 95 1.000 18.279 -7.133 25.687 -99.200 -91.000 PHE 121 1.000 6.762 -6.950 14.746 -99.200 -91.000 TYR 128 0.840 19.951 -19.663 17.552 -99.200 -91.000 PHE 144 1.000 12.515 -16.894 18.520 -99.200 -91.000 TYR 146 0.840 9.864 -12.525 14.866 -99.200 -91.000 TYR 154 0.840 7.240 -3.127 10.970 -99.200 -91.000 PHE 165 1.000 13.112 -14.170 26.770 -99.200 -91.000 HIS 170 0.900 11.920 -7.425 11.933 -99.200 -91.000 TYR 179 0.840 13.762 -15.199 9.168 -99.200 -91.000 HIS 194 0.900 35.159 -1.930 25.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv4B1 THR 6 HA -0.04 -0.03 0.25 -0.75 4.39 3.81 2wv4B1 THR 6 HB -0.07 -0.20 0.01 -0.04 4.32 4.02 2wv4B1 THR 6 HG23 -0.04 0.05 0.04 -0.04 1.22 1.22 2wv4B1 ASP 7 H -0.04 0.19 0.12 -0.55 8.40 8.12 2wv4B1 ASP 7 HA -0.03 0.14 0.45 -0.75 4.63 4.44 2wv4B1 LEU 8 H -0.09 0.08 -0.27 -0.55 8.37 7.53 2wv4B1 LEU 8 HA -0.19 0.10 0.40 -0.75 4.35 3.91 2wv4B1 GLN 9 H -0.10 0.15 -0.19 -0.55 8.47 7.79 2wv4B1 GLN 9 HA -0.11 0.03 0.29 -0.75 4.36 3.81 2wv4B1 LYS 10 H -0.06 0.13 -0.84 -0.55 8.42 7.10 2wv4B1 LYS 10 HA -0.04 0.06 0.44 -0.75 4.32 4.03 2wv4B1 MET 11 H -0.05 0.63 0.13 -0.55 8.47 8.63 2wv4B1 MET 11 HA -0.01 0.01 0.36 -0.75 4.52 4.13 2wv4B1 MET 11 HB2 -0.06 0.03 0.21 -0.04 2.15 2.29 2wv4B1 MET 11 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.89 2wv4B1 MET 11 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.57 2wv4B1 MET 11 HG3 -0.00 0.03 0.05 -0.04 2.56 2.60 2wv4B1 MET 11 HE3 -0.00 -0.02 -0.20 -0.04 2.10 1.83 2wv4B1 VAL 12 H -0.07 0.63 -0.14 -0.55 8.24 8.12 2wv4B1 VAL 12 HA -0.02 0.07 0.38 -0.75 4.13 3.81 2wv4B1 VAL 12 HB -0.09 0.04 0.00 -0.04 2.12 2.03 2wv4B1 VAL 12 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.71 2wv4B1 VAL 12 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 2wv4B1 MET 13 H -0.06 0.39 -0.23 -0.55 8.47 8.03 2wv4B1 MET 13 HA -0.05 -0.02 0.40 -0.75 4.52 4.09 2wv4B1 MET 13 HB2 -0.06 0.23 0.23 -0.04 2.15 2.51 2wv4B1 MET 13 HB3 -0.04 0.09 0.16 -0.04 2.03 2.19 2wv4B1 MET 13 HG2 -0.04 0.01 -0.04 -0.04 2.63 2.52 2wv4B1 MET 13 HG3 -0.06 -0.05 0.06 -0.04 2.56 2.46 2wv4B1 MET 13 HE3 -0.06 -0.00 -0.06 -0.04 2.10 1.93 2wv4B1 GLY 14 H -0.02 0.50 -0.25 -0.55 8.43 8.11 2wv4B1 GLY 14 HA2 -0.00 0.02 0.42 -0.51 4.01 3.93 2wv4B1 GLY 14 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.76 2wv4B1 ASN 15 H 0.00 0.32 -0.29 -0.55 8.53 8.01 2wv4B1 ASN 15 HA 0.03 0.06 0.71 -0.75 4.76 4.81 2wv4B1 ASN 15 HB2 0.01 0.07 0.18 -0.04 2.88 3.10 2wv4B1 ASN 15 HB3 0.00 -0.09 0.16 -0.04 2.79 2.83 2wv4B1 ASN 15 HD21 0.02 0.13 -0.06 -0.04 7.03 7.08 2wv4B1 ASN 15 HD22 0.00 0.43 -0.13 -0.04 7.74 8.00 2wv4B1 THR 16 H 0.01 0.35 -0.12 -0.55 8.28 7.96 2wv4B1 THR 16 HA 0.05 0.16 0.84 -0.75 4.39 4.68 2wv4B1 THR 16 HB -0.02 0.10 0.14 -0.04 4.32 4.51 2wv4B1 THR 16 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 2wv4B1 LYS 17 H 0.06 0.63 0.50 -0.55 8.42 9.05 2wv4B1 LYS 17 HA 0.01 0.20 0.96 -0.75 4.32 4.74 2wv4B1 LYS 17 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 2wv4B1 LYS 17 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.75 2wv4B1 LYS 17 HG2 0.06 0.12 -0.29 -0.04 1.46 1.31 2wv4B1 LYS 17 HG3 0.17 0.19 -0.18 -0.04 1.46 1.60 2wv4B1 PRO 18 HA -0.03 0.18 0.93 -0.51 4.44 5.01 2wv4B1 PRO 18 HB2 -0.03 -0.08 0.05 -0.04 2.28 2.17 2wv4B1 PRO 18 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2wv4B1 PRO 18 HG2 -0.03 -0.15 0.15 -0.04 2.03 1.96 2wv4B1 PRO 18 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2wv4B1 PRO 18 HD2 -0.02 0.06 0.30 -0.04 3.68 3.99 2wv4B1 PRO 18 HD3 -0.01 0.23 0.17 -0.04 3.65 3.99 2wv4B1 VAL 19 H -0.05 0.69 0.53 -0.55 8.24 8.86 2wv4B1 VAL 19 HA -0.10 0.38 1.09 -0.75 4.13 4.75 2wv4B1 VAL 19 HB -0.11 -0.04 -0.17 -0.04 2.12 1.76 2wv4B1 VAL 19 HG13 -0.18 -0.02 -0.25 -0.04 0.97 0.48 2wv4B1 VAL 19 HG23 -0.14 0.03 -0.28 -0.04 0.95 0.53 2wv4B1 GLU 20 H -0.09 0.42 0.28 -0.55 8.60 8.66 2wv4B1 GLU 20 HA -0.06 0.31 0.92 -0.75 4.29 4.70 2wv4B1 GLU 20 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.98 2wv4B1 GLU 20 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2wv4B1 LEU 21 H -0.07 0.43 0.27 -0.55 8.37 8.46 2wv4B1 LEU 21 HA -0.10 0.22 0.93 -0.75 4.35 4.65 2wv4B1 LEU 21 HB2 -0.05 -0.10 0.06 -0.04 1.64 1.51 2wv4B1 LEU 21 HB3 -0.02 0.08 -0.06 -0.04 1.64 1.60 2wv4B1 LEU 21 HG -0.21 -0.08 -0.16 -0.04 1.64 1.16 2wv4B1 LEU 21 HD13 -0.13 0.07 -0.13 -0.04 0.93 0.70 2wv4B1 LEU 21 HD23 -0.61 0.01 -0.14 -0.04 0.89 0.11 2wv4B1 ILE 22 H 0.07 0.63 0.35 -0.55 8.25 8.76 2wv4B1 ILE 22 HA 0.03 0.28 0.96 -0.75 4.18 4.70 2wv4B1 ILE 22 HB 0.06 -0.10 0.05 -0.04 1.89 1.86 2wv4B1 ILE 22 HG12 0.02 0.03 -0.22 -0.04 1.49 1.27 2wv4B1 ILE 22 HG13 0.01 0.04 -0.41 -0.04 1.21 0.81 2wv4B1 ILE 22 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.52 2wv4B1 ILE 22 HD13 0.01 -0.05 -0.30 -0.04 0.88 0.49 2wv4B1 LEU 23 H 0.04 0.78 0.16 -0.55 8.37 8.81 2wv4B1 LEU 23 HA 0.05 -0.02 0.81 -0.75 4.35 4.44 2wv4B1 LEU 23 HB2 0.08 0.12 -0.11 -0.04 1.64 1.68 2wv4B1 LEU 23 HB3 0.04 0.07 0.10 -0.04 1.64 1.81 2wv4B1 LEU 23 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 2wv4B1 LEU 23 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.76 2wv4B1 LEU 23 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2wv4B1 ASP 24 H 0.02 0.14 0.09 -0.55 8.40 8.10 2wv4B1 ASP 24 HA 0.01 0.05 0.33 -0.75 4.63 4.27 2wv4B1 GLY 25 H 0.02 0.02 -0.17 -0.55 8.43 7.76 2wv4B1 GLY 25 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 2wv4B1 GLY 25 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 2wv4B1 LYS 26 H 0.02 0.32 -0.78 -0.55 8.42 7.42 2wv4B1 LYS 26 HA 0.01 0.17 0.97 -0.75 4.32 4.72 2wv4B1 LYS 26 HB2 0.01 0.09 0.04 -0.04 1.87 1.98 2wv4B1 LYS 26 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2wv4B1 LYS 26 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.37 2wv4B1 LYS 26 HG3 0.01 0.10 -0.11 -0.04 1.46 1.41 2wv4B1 THR 27 H 0.01 0.15 0.14 -0.55 8.28 8.03 2wv4B1 THR 27 HA 0.01 0.14 0.57 -0.75 4.39 4.36 2wv4B1 THR 27 HB 0.00 -0.00 0.15 -0.04 4.32 4.43 2wv4B1 THR 27 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2wv4B1 VAL 28 H 0.01 0.63 0.42 -0.55 8.24 8.75 2wv4B1 VAL 28 HA 0.01 0.21 1.00 -0.75 4.13 4.60 2wv4B1 VAL 28 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 2wv4B1 VAL 28 HG13 0.02 0.05 -0.12 -0.04 0.97 0.89 2wv4B1 VAL 28 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 2wv4B1 ALA 29 H -0.01 0.22 0.22 -0.55 8.40 8.28 2wv4B1 ALA 29 HA -0.01 0.09 0.53 -0.75 4.34 4.19 2wv4B1 ALA 29 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 2wv4B1 ILE 30 H -0.02 0.24 0.20 -0.55 8.25 8.11 2wv4B1 ILE 30 HA -0.04 0.34 1.08 -0.75 4.18 4.80 2wv4B1 ILE 30 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 2wv4B1 ILE 30 HG12 -0.02 0.13 0.15 -0.04 1.49 1.71 2wv4B1 ILE 30 HG13 -0.01 -0.07 -0.44 -0.04 1.21 0.66 2wv4B1 ILE 30 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 2wv4B1 ILE 30 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 2wv4B1 CYS 31 H -0.04 0.55 0.40 -0.55 8.50 8.86 2wv4B1 CYS 31 HA 0.03 0.22 0.52 -0.75 4.58 4.59 2wv4B1 CYS 31 HB2 -0.01 0.21 0.25 -0.04 2.97 3.38 2wv4B1 CYS 31 HB3 -0.04 0.04 -0.01 -0.04 2.97 2.92 2wv4B1 CYS 32 H 0.01 0.63 0.27 -0.55 8.50 8.86 2wv4B1 CYS 32 HA -0.02 0.21 1.18 -0.75 4.58 5.19 2wv4B1 CYS 32 HB2 0.03 -0.02 -0.36 -0.04 2.97 2.58 2wv4B1 CYS 32 HB3 0.00 0.06 -0.02 -0.04 2.97 2.97 2wv4B1 ALA 33 H 0.00 0.59 0.37 -0.55 8.40 8.81 2wv4B1 ALA 33 HA 0.02 0.31 0.96 -0.75 4.34 4.88 2wv4B1 ALA 33 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.27 2wv4B1 THR 34 H 0.09 0.52 0.26 -0.55 8.28 8.61 2wv4B1 THR 34 HA 0.08 0.21 1.03 -0.75 4.39 4.96 2wv4B1 THR 34 HB 0.09 -0.08 0.15 -0.04 4.32 4.44 2wv4B1 THR 34 HG23 0.08 0.01 -0.16 -0.04 1.22 1.10 2wv4B1 GLY 35 H 0.07 0.59 0.09 -0.55 8.43 8.63 2wv4B1 GLY 35 HA2 -0.58 0.10 0.57 -0.51 4.01 3.59 2wv4B1 GLY 35 HA3 -0.32 0.06 0.35 -0.51 4.01 3.60 2wv4B1 VAL 36 H -0.35 0.55 0.34 -0.55 8.24 8.23 2wv4B1 VAL 36 HA 0.09 0.19 0.98 -0.75 4.13 4.64 2wv4B1 VAL 36 HB 0.13 -0.12 -0.06 -0.04 2.12 2.04 2wv4B1 VAL 36 HG13 0.10 0.03 -0.16 -0.04 0.97 0.90 2wv4B1 VAL 36 HG23 -0.33 0.02 -0.14 -0.04 0.95 0.46 2wv4B1 PHE 37 H -0.40 0.32 0.15 -0.55 8.34 7.85 2wv4B1 PHE 37 HA -0.04 0.11 0.14 -0.75 4.62 4.08 2wv4B1 PHE 37 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 2wv4B1 PHE 37 HB3 -0.02 0.15 0.16 -0.04 3.06 3.31 2wv4B1 PHE 37 HD2 -0.04 0.01 -0.38 -0.04 7.28 6.82 2wv4B1 PHE 37 HE2 -0.05 0.06 -0.13 -0.04 7.38 7.22 2wv4B1 PHE 37 HZ -0.07 0.07 -0.31 -0.04 7.32 6.97 2wv4B1 GLY 38 H 0.15 0.17 0.10 -0.55 8.43 8.30 2wv4B1 GLY 38 HA2 0.08 0.04 0.36 -0.51 4.01 3.97 2wv4B1 GLY 38 HA3 0.14 0.08 0.38 -0.51 4.01 4.10 2wv4B1 THR 39 H -0.02 0.19 0.11 -0.55 8.28 8.01 2wv4B1 THR 39 HA -0.02 0.22 0.71 -0.75 4.39 4.54 2wv4B1 THR 39 HB 0.15 -0.04 0.02 -0.04 4.32 4.41 2wv4B1 THR 39 HG23 0.08 -0.02 -0.44 -0.04 1.22 0.79 2wv4B1 ALA 40 H -0.45 0.62 -0.02 -0.55 8.40 8.01 2wv4B1 ALA 40 HA -0.10 0.26 0.89 -0.75 4.34 4.63 2wv4B1 ALA 40 HB3 -0.87 -0.01 0.00 -0.04 1.41 0.49 2wv4B1 TYR 41 H 0.10 0.68 0.27 -0.55 8.29 8.79 2wv4B1 TYR 41 HA -0.07 0.15 0.93 -0.75 4.56 4.82 2wv4B1 TYR 41 HB2 -0.06 -0.00 -0.00 -0.04 3.06 2.96 2wv4B1 TYR 41 HB3 -0.05 0.02 -0.18 -0.04 2.98 2.74 2wv4B1 TYR 41 HD2 -0.05 0.08 -0.28 -0.04 7.15 6.86 2wv4B1 TYR 41 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.72 2wv4B1 LEU 42 H 0.06 0.67 0.24 -0.55 8.37 8.78 2wv4B1 LEU 42 HA 0.01 0.24 0.81 -0.75 4.35 4.66 2wv4B1 LEU 42 HB2 0.07 0.05 0.18 -0.04 1.64 1.91 2wv4B1 LEU 42 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 2wv4B1 LEU 42 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 2wv4B1 LEU 42 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.90 2wv4B1 LEU 42 HD23 -0.09 0.00 -0.15 -0.04 0.89 0.61 2wv4B1 VAL 43 H -0.00 0.60 0.36 -0.55 8.24 8.65 2wv4B1 VAL 43 HA -0.03 0.23 0.79 -0.75 4.13 4.36 2wv4B1 VAL 43 HB -0.18 0.03 -0.04 -0.04 2.12 1.89 2wv4B1 VAL 43 HG13 -0.04 0.01 -0.33 -0.04 0.97 0.57 2wv4B1 VAL 43 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 2wv4B1 PRO 44 HA -0.04 0.24 0.62 -0.51 4.44 4.75 2wv4B1 PRO 44 HB2 -0.62 -0.08 0.05 -0.04 2.28 1.59 2wv4B1 PRO 44 HB3 -0.27 0.02 0.14 -0.04 2.02 1.87 2wv4B1 PRO 44 HG2 -0.13 0.04 -0.12 -0.04 2.03 1.79 2wv4B1 PRO 44 HG3 -0.01 0.02 -0.12 -0.04 2.03 1.88 2wv4B1 PRO 44 HD2 -0.22 0.07 0.14 -0.04 3.68 3.62 2wv4B1 PRO 44 HD3 -0.07 0.34 0.24 -0.04 3.65 4.11 2wv4B1 ARG 45 H 0.03 0.77 0.41 -0.55 8.46 9.12 2wv4B1 ARG 45 HA 0.13 0.13 0.44 -0.75 4.34 4.28 2wv4B1 ARG 45 HB2 0.09 0.04 -0.07 -0.04 1.90 1.92 2wv4B1 ARG 45 HB3 0.10 -0.04 0.12 -0.04 1.80 1.95 2wv4B1 ARG 45 HG2 0.17 -0.05 -0.16 -0.04 1.67 1.58 2wv4B1 ARG 45 HG3 0.22 -0.00 0.00 -0.04 1.67 1.85 2wv4B1 ARG 45 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.19 2wv4B1 ARG 45 HD3 0.10 0.08 -0.04 -0.04 3.22 3.32 2wv4B1 HIS 46 H 0.16 0.12 -0.07 -0.55 8.41 8.08 2wv4B1 HIS 46 HA 0.02 0.10 0.32 -0.75 4.63 4.31 2wv4B1 HIS 46 HB2 -0.02 0.02 0.11 -0.04 3.26 3.34 2wv4B1 HIS 46 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 2wv4B1 HIS 46 HD2 -0.04 0.00 -0.12 -0.04 6.97 6.78 2wv4B1 HIS 46 HE1 -0.03 0.06 0.14 -0.04 7.75 7.87 2wv4B1 LEU 47 H -0.41 0.31 -1.15 -0.55 8.37 6.57 2wv4B1 LEU 47 HA -0.32 0.02 0.35 -0.75 4.35 3.65 2wv4B1 LEU 47 HB2 -0.50 -0.08 -0.01 -0.04 1.64 1.01 2wv4B1 LEU 47 HB3 -0.76 0.39 0.04 -0.04 1.64 1.27 2wv4B1 LEU 47 HG -0.89 0.01 -0.38 -0.04 1.64 0.34 2wv4B1 LEU 47 HD13 -0.32 -0.03 -0.12 -0.04 0.93 0.41 2wv4B1 LEU 47 HD23 -0.54 0.00 -0.15 -0.04 0.89 0.16 2wv4B1 PHE 48 H -0.20 0.51 -0.12 -0.55 8.34 7.98 2wv4B1 PHE 48 HA 0.06 0.13 0.50 -0.75 4.62 4.56 2wv4B1 PHE 48 HB2 0.04 0.07 0.02 -0.04 3.15 3.23 2wv4B1 PHE 48 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 2wv4B1 PHE 48 HD2 0.01 0.04 -0.03 -0.04 7.28 7.27 2wv4B1 PHE 48 HE2 -0.13 -0.02 -0.18 -0.04 7.38 7.01 2wv4B1 PHE 48 HZ -0.17 -0.00 -0.19 -0.04 7.32 6.91 2wv4B1 ALA 49 H 0.07 0.22 -0.59 -0.55 8.40 7.56 2wv4B1 ALA 49 HA 0.12 0.08 0.47 -0.75 4.34 4.25 2wv4B1 ALA 49 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 2wv4B1 GLU 50 H 0.10 0.18 -0.54 -0.55 8.60 7.79 2wv4B1 GLU 50 HA 0.08 0.07 0.64 -0.75 4.29 4.32 2wv4B1 GLU 50 HB2 0.07 0.08 -0.07 -0.04 2.09 2.13 2wv4B1 GLU 50 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 2wv4B1 GLU 50 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 2wv4B1 GLU 50 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.23 2wv4B1 LYS 51 H 0.09 0.09 0.12 -0.55 8.42 8.16 2wv4B1 LYS 51 HA 0.04 0.16 0.66 -0.75 4.32 4.42 2wv4B1 LYS 51 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 2wv4B1 LYS 51 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 2wv4B1 TYR 52 H -0.26 0.30 0.20 -0.55 8.29 7.97 2wv4B1 TYR 52 HA 0.02 0.04 0.49 -0.75 4.56 4.35 2wv4B1 TYR 52 HB2 0.03 -0.02 0.08 -0.04 3.06 3.10 2wv4B1 TYR 52 HB3 0.02 0.10 -0.42 -0.04 2.98 2.64 2wv4B1 TYR 52 HD2 0.06 0.06 -0.52 -0.04 7.15 6.71 2wv4B1 TYR 52 HE2 0.18 0.03 -0.14 -0.04 6.85 6.88 2wv4B1 ASP 53 H 0.16 0.82 0.51 -0.55 8.40 9.35 2wv4B1 ASP 53 HA -0.04 0.17 0.95 -0.75 4.63 4.95 2wv4B1 ASP 53 HB2 0.06 -0.03 0.13 -0.04 2.71 2.82 2wv4B1 ASP 53 HB3 0.03 0.01 0.07 -0.04 2.70 2.76 2wv4B1 LYS 54 H 0.19 0.24 0.34 -0.55 8.42 8.63 2wv4B1 LYS 54 HA 0.21 0.29 0.97 -0.75 4.32 5.04 2wv4B1 ILE 55 H 0.13 0.60 0.31 -0.55 8.25 8.74 2wv4B1 ILE 55 HA -0.07 0.21 1.02 -0.75 4.18 4.58 2wv4B1 ILE 55 HB 0.05 -0.01 -0.00 -0.04 1.89 1.88 2wv4B1 ILE 55 HG12 -0.47 0.03 -0.17 -0.04 1.49 0.85 2wv4B1 ILE 55 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.77 2wv4B1 ILE 55 HG23 -0.19 0.00 -0.28 -0.04 0.93 0.42 2wv4B1 ILE 55 HD13 -0.19 0.01 -0.20 -0.04 0.88 0.46 2wv4B1 MET 56 H -0.06 0.73 0.28 -0.55 8.47 8.87 2wv4B1 MET 56 HA -0.03 0.41 0.88 -0.75 4.52 5.03 2wv4B1 MET 56 HB2 -0.03 0.01 0.10 -0.04 2.15 2.18 2wv4B1 MET 56 HB3 -0.03 -0.10 -0.22 -0.04 2.03 1.64 2wv4B1 MET 56 HG2 -0.00 0.03 -0.38 -0.04 2.63 2.23 2wv4B1 MET 56 HG3 0.00 -0.06 -0.28 -0.04 2.56 2.18 2wv4B1 MET 56 HE3 -0.01 -0.02 -0.21 -0.04 2.10 1.83 2wv4B1 LEU 57 H -0.07 0.71 0.16 -0.55 8.37 8.62 2wv4B1 LEU 57 HA -0.14 0.24 0.92 -0.75 4.35 4.62 2wv4B1 LEU 57 HB2 -0.22 -0.03 -0.08 -0.04 1.64 1.27 2wv4B1 LEU 57 HB3 -0.17 0.02 0.15 -0.04 1.64 1.59 2wv4B1 LEU 57 HG -0.37 0.02 -0.19 -0.04 1.64 1.07 2wv4B1 LEU 57 HD13 -0.29 0.02 -0.11 -0.04 0.93 0.51 2wv4B1 LEU 57 HD23 -0.94 -0.01 -0.11 -0.04 0.89 -0.21 2wv4B1 ASP 58 H -0.08 0.77 0.20 -0.55 8.40 8.74 2wv4B1 ASP 58 HA -0.03 0.06 0.37 -0.75 4.63 4.27 2wv4B1 ASP 58 HB2 -0.05 -0.02 -0.26 -0.04 2.71 2.34 2wv4B1 ASP 58 HB3 -0.02 0.06 0.25 -0.04 2.70 2.94 2wv4B1 GLY 59 H -0.03 0.10 -0.37 -0.55 8.43 7.58 2wv4B1 GLY 59 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2wv4B1 GLY 59 HA3 -0.01 0.16 0.50 -0.51 4.01 4.15 2wv4B1 ARG 60 H -0.03 0.47 -0.67 -0.55 8.46 7.68 2wv4B1 ARG 60 HA 0.00 0.09 0.73 -0.75 4.34 4.41 2wv4B1 ARG 60 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 2wv4B1 ARG 60 HB3 -0.03 0.15 0.18 -0.04 1.80 2.06 2wv4B1 ARG 60 HG2 0.01 0.02 -0.38 -0.04 1.67 1.29 2wv4B1 ARG 60 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 2wv4B1 ARG 60 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2wv4B1 ARG 60 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2wv4B1 ALA 61 H 0.01 0.17 0.16 -0.55 8.40 8.19 2wv4B1 ALA 61 HA 0.02 0.16 0.59 -0.75 4.34 4.35 2wv4B1 ALA 61 HB3 0.02 -0.01 0.01 -0.04 1.41 1.40 2wv4B1 MET 62 H 0.07 0.40 0.37 -0.55 8.47 8.76 2wv4B1 MET 62 HA 0.06 0.12 0.79 -0.75 4.52 4.74 2wv4B1 MET 62 HB2 0.20 0.02 0.01 -0.04 2.15 2.34 2wv4B1 MET 62 HB3 0.14 -0.04 0.14 -0.04 2.03 2.23 2wv4B1 MET 62 HG2 0.06 0.02 -0.09 -0.04 2.63 2.59 2wv4B1 MET 62 HG3 0.05 0.02 -0.66 -0.04 2.56 1.92 2wv4B1 MET 62 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.96 2wv4B1 THR 63 H 0.03 0.16 0.22 -0.55 8.28 8.14 2wv4B1 THR 63 HA 0.13 0.30 1.00 -0.75 4.39 5.06 2wv4B1 THR 63 HB 0.01 0.01 0.23 -0.04 4.32 4.52 2wv4B1 THR 63 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 2wv4B1 ASP 64 H 0.00 0.25 0.18 -0.55 8.40 8.28 2wv4B1 ASP 64 HA -0.58 0.12 0.39 -0.75 4.63 3.80 2wv4B1 ASP 64 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.71 2wv4B1 ASP 64 HB3 -0.09 0.06 0.14 -0.04 2.70 2.77 2wv4B1 SER 65 H -0.12 -0.01 -0.47 -0.55 8.46 7.31 2wv4B1 SER 65 HA -0.07 0.23 0.74 -0.75 4.49 4.64 2wv4B1 SER 65 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 2wv4B1 SER 65 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.89 2wv4B1 ASP 66 H -0.40 0.45 -0.24 -0.55 8.40 7.65 2wv4B1 ASP 66 HA 0.06 0.19 0.95 -0.75 4.63 5.06 2wv4B1 ASP 66 HB2 -0.03 0.14 0.15 -0.04 2.71 2.93 2wv4B1 ASP 66 HB3 0.03 0.00 0.19 -0.04 2.70 2.88 2wv4B1 TYR 67 H -0.81 0.31 -0.05 -0.55 8.29 7.18 2wv4B1 TYR 67 HA -0.69 0.13 0.73 -0.75 4.56 3.98 2wv4B1 TYR 67 HB2 -0.08 0.07 -0.18 -0.04 3.06 2.84 2wv4B1 TYR 67 HB3 -0.13 0.00 -0.26 -0.04 2.98 2.55 2wv4B1 TYR 67 HD2 -0.07 0.02 -0.49 -0.04 7.15 6.56 2wv4B1 TYR 67 HE2 -0.01 -0.03 -0.24 -0.04 6.85 6.53 2wv4B1 ARG 68 H 0.13 0.69 0.33 -0.55 8.46 9.06 2wv4B1 ARG 68 HA -0.02 0.15 0.89 -0.75 4.34 4.61 2wv4B1 ARG 68 HB2 0.19 0.04 0.10 -0.04 1.90 2.19 2wv4B1 ARG 68 HB3 -0.37 -0.02 -0.03 -0.04 1.80 1.35 2wv4B1 ARG 68 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 2wv4B1 ARG 68 HG3 0.23 -0.00 -0.25 -0.04 1.67 1.61 2wv4B1 ARG 68 HD2 0.11 -0.02 -0.04 -0.04 3.22 3.24 2wv4B1 ARG 68 HD3 0.16 -0.01 -0.04 -0.04 3.22 3.29 2wv4B1 VAL 69 H -0.19 0.22 0.13 -0.55 8.24 7.85 2wv4B1 VAL 69 HA 0.04 0.34 1.12 -0.75 4.13 4.88 2wv4B1 VAL 69 HB -0.29 -0.03 0.11 -0.04 2.12 1.87 2wv4B1 VAL 69 HG13 -0.24 0.00 -0.23 -0.04 0.97 0.46 2wv4B1 VAL 69 HG23 -0.31 -0.00 -0.23 -0.04 0.95 0.36 2wv4B1 PHE 70 H 0.39 0.62 0.31 -0.55 8.34 9.10 2wv4B1 PHE 70 HA 0.05 0.09 0.81 -0.75 4.62 4.81 2wv4B1 PHE 70 HB2 0.16 -0.03 0.12 -0.04 3.15 3.36 2wv4B1 PHE 70 HB3 0.06 0.06 0.09 -0.04 3.06 3.23 2wv4B1 PHE 70 HD2 0.01 0.07 0.00 -0.04 7.28 7.33 2wv4B1 PHE 70 HE2 0.10 0.01 -0.07 -0.04 7.38 7.39 2wv4B1 PHE 70 HZ 0.17 0.04 -0.07 -0.04 7.32 7.42 2wv4B1 GLU 71 H 0.18 0.11 0.19 -0.55 8.60 8.54 2wv4B1 GLU 71 HA 0.25 0.17 0.85 -0.75 4.29 4.80 2wv4B1 PHE 72 H 0.32 0.21 0.17 -0.55 8.34 8.49 2wv4B1 PHE 72 HA 0.05 0.16 1.04 -0.75 4.62 5.11 2wv4B1 PHE 72 HB2 0.07 -0.05 0.17 -0.04 3.15 3.30 2wv4B1 PHE 72 HB3 0.05 0.11 -0.02 -0.04 3.06 3.16 2wv4B1 PHE 72 HD2 0.06 -0.14 -0.60 -0.04 7.28 6.56 2wv4B1 PHE 72 HE2 0.03 -0.06 -0.12 -0.04 7.38 7.18 2wv4B1 PHE 72 HZ -0.01 -0.04 -0.16 -0.04 7.32 7.08 2wv4B1 GLU 73 H 0.03 0.12 0.17 -0.55 8.60 8.38 2wv4B1 GLU 73 HA 0.08 0.26 0.76 -0.75 4.29 4.63 2wv4B1 ILE 74 H 0.08 0.65 0.18 -0.55 8.25 8.61 2wv4B1 ILE 74 HA 0.10 0.02 0.66 -0.75 4.18 4.19 2wv4B1 ILE 74 HB 0.17 0.01 0.02 -0.04 1.89 2.04 2wv4B1 ILE 74 HG12 0.11 0.02 -0.39 -0.04 1.49 1.19 2wv4B1 ILE 74 HG13 0.14 -0.02 -0.11 -0.04 1.21 1.18 2wv4B1 ILE 74 HG23 0.13 0.06 -0.16 -0.04 0.93 0.92 2wv4B1 ILE 74 HD13 0.14 -0.03 -0.16 -0.04 0.88 0.80 2wv4B1 LYS 75 H 0.06 0.08 0.09 -0.55 8.42 8.10 2wv4B1 LYS 75 HA 0.05 0.18 0.58 -0.75 4.32 4.38 2wv4B1 VAL 76 H 0.05 0.35 0.45 -0.55 8.24 8.54 2wv4B1 VAL 76 HA 0.07 0.08 0.84 -0.75 4.13 4.36 2wv4B1 VAL 76 HB 0.05 0.08 0.00 -0.04 2.12 2.21 2wv4B1 VAL 76 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2wv4B1 VAL 76 HG23 0.09 0.03 -0.18 -0.04 0.95 0.86 2wv4B1 LYS 77 H 0.05 0.12 0.06 -0.55 8.42 8.10 2wv4B1 LYS 77 HA 0.03 0.04 0.20 -0.75 4.32 3.85 2wv4B1 MET 81 HA 0.04 -0.08 0.26 -0.75 4.52 3.99 2wv4B1 MET 81 HB2 0.05 0.05 0.06 -0.04 2.15 2.28 2wv4B1 MET 81 HB3 0.04 0.01 -0.07 -0.04 2.03 1.97 2wv4B1 MET 81 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 2wv4B1 MET 81 HG3 0.03 0.01 -0.09 -0.04 2.56 2.48 2wv4B1 MET 81 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 2wv4B1 LEU 82 H 0.05 0.09 0.12 -0.55 8.37 8.08 2wv4B1 LEU 82 HA 0.10 0.36 0.93 -0.75 4.35 4.98 2wv4B1 LEU 82 HB2 0.06 -0.07 0.14 -0.04 1.64 1.73 2wv4B1 LEU 82 HB3 0.07 0.00 0.10 -0.04 1.64 1.76 2wv4B1 LEU 82 HG 0.10 0.01 0.03 -0.04 1.64 1.74 2wv4B1 LEU 82 HD13 0.09 0.06 -0.11 -0.04 0.93 0.93 2wv4B1 LEU 82 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 2wv4B1 SER 83 H 0.14 0.37 0.24 -0.55 8.46 8.66 2wv4B1 SER 83 HA 0.07 0.11 0.47 -0.75 4.49 4.38 2wv4B1 SER 83 HB2 0.09 0.06 0.13 -0.04 3.95 4.18 2wv4B1 SER 83 HB3 0.15 0.08 0.09 -0.04 3.93 4.21 2wv4B1 ASP 84 H 0.04 0.20 0.18 -0.55 8.40 8.27 2wv4B1 ASP 84 HA 0.07 0.15 0.66 -0.75 4.63 4.75 2wv4B1 ASP 84 HB2 0.04 0.09 0.12 -0.04 2.71 2.92 2wv4B1 ASP 84 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 2wv4B1 ALA 85 H -0.04 0.09 -0.36 -0.55 8.40 7.54 2wv4B1 ALA 85 HA -0.06 0.17 0.84 -0.75 4.34 4.54 2wv4B1 ALA 85 HB3 -0.16 0.01 0.04 -0.04 1.41 1.26 2wv4B1 ALA 86 H -0.04 0.62 0.25 -0.55 8.40 8.68 2wv4B1 ALA 86 HA -0.05 0.17 0.86 -0.75 4.34 4.56 2wv4B1 ALA 86 HB3 0.17 0.01 -0.06 -0.04 1.41 1.48 2wv4B1 LEU 87 H 0.20 0.63 0.25 -0.55 8.37 8.90 2wv4B1 LEU 87 HA 0.07 0.27 0.95 -0.75 4.35 4.89 2wv4B1 LEU 87 HB2 0.29 -0.02 -0.09 -0.04 1.64 1.78 2wv4B1 LEU 87 HB3 0.33 -0.06 0.13 -0.04 1.64 2.00 2wv4B1 LEU 87 HG 0.06 0.00 -0.24 -0.04 1.64 1.42 2wv4B1 LEU 87 HD13 -0.02 0.03 -0.28 -0.04 0.93 0.62 2wv4B1 LEU 87 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 2wv4B1 MET 88 H 0.11 0.88 0.31 -0.55 8.47 9.22 2wv4B1 MET 88 HA 0.12 0.23 1.01 -0.75 4.52 5.12 2wv4B1 MET 88 HB2 0.09 -0.03 -0.09 -0.04 2.15 2.07 2wv4B1 MET 88 HB3 0.05 0.03 0.09 -0.04 2.03 2.16 2wv4B1 MET 88 HG2 -0.07 -0.01 -0.37 -0.04 2.63 2.13 2wv4B1 MET 88 HG3 -0.25 0.03 -0.21 -0.04 2.56 2.09 2wv4B1 MET 88 HE3 -0.23 0.00 -0.16 -0.04 2.10 1.67 2wv4B1 VAL 89 H 0.21 0.83 0.37 -0.55 8.24 9.09 2wv4B1 VAL 89 HA 0.12 0.32 1.13 -0.75 4.13 4.94 2wv4B1 VAL 89 HB 0.37 -0.07 0.14 -0.04 2.12 2.51 2wv4B1 VAL 89 HG13 0.15 0.03 -0.19 -0.04 0.97 0.92 2wv4B1 VAL 89 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.88 2wv4B1 LEU 90 H 0.15 0.63 0.29 -0.55 8.37 8.89 2wv4B1 LEU 90 HA 0.05 0.07 0.67 -0.75 4.35 4.39 2wv4B1 LEU 90 HB2 0.12 -0.03 -0.04 -0.04 1.64 1.64 2wv4B1 LEU 90 HB3 0.08 0.05 0.15 -0.04 1.64 1.87 2wv4B1 LEU 90 HG 0.19 0.13 0.05 -0.04 1.64 1.97 2wv4B1 LEU 90 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 2wv4B1 LEU 90 HD23 0.00 -0.04 -0.16 -0.04 0.89 0.66 2wv4B1 HIS 91 H -0.16 0.59 0.37 -0.55 8.41 8.67 2wv4B1 HIS 91 HA 0.09 0.05 0.43 -0.75 4.63 4.43 2wv4B1 HIS 91 HB2 0.05 -0.03 0.18 -0.04 3.26 3.41 2wv4B1 HIS 91 HB3 0.04 -0.05 0.04 -0.04 3.20 3.20 2wv4B1 HIS 91 HD2 0.08 0.02 -0.09 -0.04 6.97 6.94 2wv4B1 HIS 91 HE1 -0.07 0.03 -0.27 -0.04 7.75 7.40 2wv4B1 ARG 92 H 0.13 0.18 0.06 -0.55 8.46 8.28 2wv4B1 ARG 92 HA 0.09 0.19 0.75 -0.75 4.34 4.62 2wv4B1 ARG 92 HB2 0.07 -0.02 0.07 -0.04 1.90 1.97 2wv4B1 ARG 92 HB3 0.08 0.04 -0.05 -0.04 1.80 1.82 2wv4B1 ARG 92 HG2 0.10 -0.04 0.09 -0.04 1.67 1.78 2wv4B1 ARG 92 HG3 0.07 0.00 -0.11 -0.04 1.67 1.59 2wv4B1 ARG 92 HD2 0.07 0.02 -0.04 -0.04 3.22 3.22 2wv4B1 ARG 92 HD3 0.07 -0.01 0.00 -0.04 3.22 3.24 2wv4B1 GLY 93 H 0.07 0.26 0.16 -0.55 8.43 8.37 2wv4B1 GLY 93 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 2wv4B1 GLY 93 HA3 0.09 0.16 0.46 -0.51 4.01 4.20 2wv4B1 ASN 94 H 0.07 0.18 0.12 -0.55 8.53 8.35 2wv4B1 ASN 94 HA 0.05 0.03 0.74 -0.75 4.76 4.82 2wv4B1 ASN 94 HB2 0.06 0.05 0.15 -0.04 2.88 3.10 2wv4B1 ASN 94 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 2wv4B1 ASN 94 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2wv4B1 ASN 94 HD22 0.04 0.06 0.06 -0.04 7.74 7.85 2wv4B1 LYS 95 H 0.04 0.04 0.14 -0.55 8.42 8.09 2wv4B1 LYS 95 HA 0.02 0.20 0.26 -0.75 4.32 4.05 2wv4B1 LYS 95 HB2 0.03 -0.06 0.05 -0.04 1.87 1.85 2wv4B1 LYS 95 HB3 0.03 0.07 0.05 -0.04 1.79 1.90 2wv4B1 LYS 95 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 2wv4B1 LYS 95 HG3 0.04 0.00 0.10 -0.04 1.46 1.57 2wv4B1 VAL 96 H -0.02 0.22 0.19 -0.55 8.24 8.08 2wv4B1 VAL 96 HA 0.00 0.20 0.79 -0.75 4.13 4.36 2wv4B1 VAL 96 HB -0.06 0.01 0.06 -0.04 2.12 2.08 2wv4B1 VAL 96 HG13 -0.18 0.05 -0.08 -0.04 0.97 0.73 2wv4B1 VAL 96 HG23 -0.16 0.03 -0.41 -0.04 0.95 0.37 2wv4B1 ARG 97 H 0.01 0.18 0.03 -0.55 8.46 8.14 2wv4B1 ARG 97 HA 0.04 0.04 0.48 -0.75 4.34 4.14 2wv4B1 ARG 97 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 2wv4B1 ARG 97 HB3 0.06 0.01 -0.16 -0.04 1.80 1.66 2wv4B1 ASP 98 H 0.06 0.12 0.14 -0.55 8.40 8.17 2wv4B1 ASP 98 HA 0.14 0.25 0.66 -0.75 4.63 4.93 2wv4B1 ASP 98 HB2 0.07 0.01 0.17 -0.04 2.71 2.93 2wv4B1 ASP 98 HB3 0.04 -0.01 0.25 -0.04 2.70 2.94 2wv4B1 ILE 99 H 0.17 0.59 0.21 -0.55 8.25 8.68 2wv4B1 ILE 99 HA 0.18 0.19 0.92 -0.75 4.18 4.72 2wv4B1 ILE 99 HB 0.31 -0.08 0.09 -0.04 1.89 2.16 2wv4B1 ILE 99 HG12 0.19 0.20 0.08 -0.04 1.49 1.92 2wv4B1 ILE 99 HG13 0.43 -0.08 -0.21 -0.04 1.21 1.31 2wv4B1 ILE 99 HG23 0.14 0.03 -0.31 -0.04 0.93 0.74 2wv4B1 ILE 99 HD13 0.13 0.01 -0.07 -0.04 0.88 0.90 2wv4B1 THR 100 H 0.14 0.21 -0.05 -0.55 8.28 8.03 2wv4B1 THR 100 HA 0.25 0.08 0.35 -0.75 4.39 4.33 2wv4B1 THR 100 HB -0.03 -0.00 0.01 -0.04 4.32 4.26 2wv4B1 THR 100 HG23 0.05 0.05 -0.03 -0.04 1.22 1.24 2wv4B1 LYS 101 H -0.01 0.11 -0.49 -0.55 8.42 7.48 2wv4B1 LYS 101 HA -0.03 0.06 0.39 -0.75 4.32 3.99 2wv4B1 LYS 101 HB2 -0.18 0.02 0.13 -0.04 1.87 1.80 2wv4B1 LYS 101 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.67 2wv4B1 HIS 102 H 0.20 0.49 -0.59 -0.55 8.41 7.96 2wv4B1 HIS 102 HA 0.06 0.23 1.00 -0.75 4.63 5.17 2wv4B1 HIS 102 HB2 -0.01 0.16 0.07 -0.04 3.26 3.45 2wv4B1 HIS 102 HB3 -0.04 -0.12 0.15 -0.04 3.20 3.14 2wv4B1 HIS 102 HD2 0.04 -0.00 -0.01 -0.04 6.97 6.95 2wv4B1 HIS 102 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2wv4B1 PHE 103 H 0.40 0.33 -0.00 -0.55 8.34 8.51 2wv4B1 PHE 103 HA 0.22 0.34 0.80 -0.75 4.62 5.22 2wv4B1 PHE 103 HB2 0.08 0.02 0.12 -0.04 3.15 3.33 2wv4B1 PHE 103 HB3 0.11 0.03 0.15 -0.04 3.06 3.31 2wv4B1 PHE 103 HD2 0.11 0.15 0.01 -0.04 7.28 7.51 2wv4B1 PHE 103 HE2 0.09 -0.03 -0.21 -0.04 7.38 7.19 2wv4B1 PHE 103 HZ 0.06 0.02 -0.16 -0.04 7.32 7.20 2wv4B1 ARG 104 H 0.28 0.35 0.28 -0.55 8.46 8.82 2wv4B1 ARG 104 HA 0.01 0.19 0.78 -0.75 4.34 4.56 2wv4B1 ARG 104 HB2 -0.27 0.05 -0.18 -0.04 1.90 1.46 2wv4B1 ARG 104 HB3 -0.26 -0.25 -0.11 -0.04 1.80 1.14 2wv4B1 ARG 104 HG2 -0.10 0.09 -0.88 -0.04 1.67 0.74 2wv4B1 ARG 104 HG3 -1.18 0.00 -0.32 -0.04 1.67 0.13 2wv4B1 ARG 104 HD2 -0.24 -0.07 -0.17 -0.04 3.22 2.70 2wv4B1 ARG 104 HD3 -0.09 0.05 0.07 -0.04 3.22 3.20 2wv4B1 ASP 105 H -0.10 0.08 0.13 -0.55 8.40 7.96 2wv4B1 ASP 105 HA -0.03 0.13 0.53 -0.75 4.63 4.51 2wv4B1 ASP 105 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.64 2wv4B1 ASP 105 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 2wv4B1 THR 106 H -0.07 0.11 0.18 -0.55 8.28 7.95 2wv4B1 THR 106 HA -0.07 0.12 0.41 -0.75 4.39 4.11 2wv4B1 THR 106 HB -0.07 0.07 0.22 -0.04 4.32 4.50 2wv4B1 THR 106 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 2wv4B1 ALA 107 H -0.12 0.84 -0.33 -0.55 8.40 8.25 2wv4B1 ALA 107 HA -0.11 0.06 0.30 -0.75 4.34 3.84 2wv4B1 ALA 107 HB3 -0.31 0.06 0.01 -0.04 1.41 1.13 2wv4B1 ARG 108 H -0.11 0.32 0.08 -0.55 8.46 8.20 2wv4B1 ARG 108 HA -0.05 -0.03 0.40 -0.75 4.34 3.90 2wv4B1 ARG 108 HB2 -0.07 0.18 -0.07 -0.04 1.90 1.91 2wv4B1 ARG 108 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.68 2wv4B1 MET 109 H -0.01 0.04 0.02 -0.55 8.47 7.98 2wv4B1 MET 109 HA 0.10 0.12 0.28 -0.75 4.52 4.27 2wv4B1 LYS 110 H 0.15 0.13 -0.03 -0.55 8.42 8.11 2wv4B1 LYS 110 HA 0.11 0.00 0.45 -0.75 4.32 4.13 2wv4B1 LYS 111 H 0.12 0.14 0.11 -0.55 8.42 8.25 2wv4B1 LYS 111 HA 0.11 -0.02 0.13 -0.75 4.32 3.78 2wv4B1 GLY 112 H 0.07 0.33 0.02 -0.55 8.43 8.31 2wv4B1 GLY 112 HA2 0.04 -0.02 0.42 -0.51 4.01 3.94 2wv4B1 GLY 112 HA3 0.04 0.19 0.86 -0.51 4.01 4.59 2wv4B1 THR 113 H 0.08 0.54 -0.15 -0.55 8.28 8.20 2wv4B1 THR 113 HA 0.04 0.06 0.39 -0.75 4.39 4.13 2wv4B1 THR 113 HB 0.05 0.06 0.06 -0.04 4.32 4.45 2wv4B1 THR 113 HG23 0.06 0.06 0.09 -0.04 1.22 1.39 2wv4B1 PRO 114 HA 0.01 0.14 0.62 -0.51 4.44 4.70 2wv4B1 PRO 114 HB2 -0.02 -0.03 0.07 -0.04 2.28 2.25 2wv4B1 PRO 114 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2wv4B1 PRO 114 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2wv4B1 PRO 114 HG3 0.01 0.06 0.13 -0.04 2.03 2.19 2wv4B1 PRO 114 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2wv4B1 PRO 114 HD3 0.02 0.11 0.24 -0.04 3.65 3.99 2wv4B1 VAL 115 H -0.02 0.57 0.47 -0.55 8.24 8.71 2wv4B1 VAL 115 HA -0.11 0.33 1.05 -0.75 4.13 4.65 2wv4B1 VAL 115 HB -0.06 -0.01 -0.25 -0.04 2.12 1.77 2wv4B1 VAL 115 HG13 -0.48 -0.02 -0.35 -0.04 0.97 0.07 2wv4B1 VAL 115 HG23 0.07 0.02 -0.31 -0.04 0.95 0.69 2wv4B1 VAL 116 H -0.21 0.75 0.32 -0.55 8.24 8.56 2wv4B1 VAL 116 HA -0.24 0.33 1.21 -0.75 4.13 4.68 2wv4B1 VAL 116 HB -0.20 -0.10 0.10 -0.04 2.12 1.88 2wv4B1 VAL 116 HG13 -0.21 0.01 -0.14 -0.04 0.97 0.59 2wv4B1 VAL 116 HG23 -0.12 0.01 -0.26 -0.04 0.95 0.55 2wv4B1 GLY 117 H -0.94 0.72 0.33 -0.55 8.43 7.99 2wv4B1 GLY 117 HA2 -0.51 0.31 0.98 -0.51 4.01 4.28 2wv4B1 GLY 117 HA3 -2.08 -0.07 0.26 -0.51 4.01 1.61 2wv4B1 VAL 118 H -0.26 0.80 0.30 -0.55 8.24 8.54 2wv4B1 VAL 118 HA -0.26 0.22 1.08 -0.75 4.13 4.42 2wv4B1 VAL 118 HB -0.12 -0.12 0.16 -0.04 2.12 1.99 2wv4B1 VAL 118 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 2wv4B1 VAL 118 HG23 -0.18 0.01 -0.13 -0.04 0.95 0.61 2wv4B1 VAL 119 H -0.18 0.79 0.40 -0.55 8.24 8.70 2wv4B1 VAL 119 HA -0.10 0.17 1.04 -0.75 4.13 4.48 2wv4B1 VAL 119 HB -0.29 0.04 -0.05 -0.04 2.12 1.77 2wv4B1 VAL 119 HG13 -0.20 0.01 -0.17 -0.04 0.97 0.56 2wv4B1 VAL 119 HG23 -0.55 -0.01 -0.28 -0.04 0.95 0.07 2wv4B1 ASN 120 H -0.05 0.13 -0.10 -0.55 8.53 7.96 2wv4B1 ASN 120 HA -0.05 0.18 0.23 -0.75 4.76 4.37 2wv4B1 ASN 120 HB2 -0.04 0.12 -0.10 -0.04 2.88 2.82 2wv4B1 ASN 120 HB3 -0.02 -0.02 -0.17 -0.04 2.79 2.54 2wv4B1 ASN 120 HD21 -0.01 -0.10 0.07 -0.04 7.03 6.95 2wv4B1 ASN 120 HD22 -0.01 0.56 0.04 -0.04 7.74 8.29 2wv4B1 ASN 121 H -0.03 0.28 0.02 -0.55 8.53 8.26 2wv4B1 ASN 121 HA -0.02 0.26 0.95 -0.75 4.76 5.20 2wv4B1 ASN 121 HB2 0.00 -0.09 0.24 -0.04 2.88 2.99 2wv4B1 ASN 121 HB3 0.00 0.16 -0.18 -0.04 2.79 2.73 2wv4B1 ASN 121 HD21 0.12 -0.01 -0.21 -0.04 7.03 6.89 2wv4B1 ASN 121 HD22 0.06 0.28 -0.21 -0.04 7.74 7.83 2wv4B1 ALA 122 H -0.00 0.21 0.19 -0.55 8.40 8.24 2wv4B1 ALA 122 HA -0.00 0.19 0.56 -0.75 4.34 4.32 2wv4B1 ALA 122 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2wv4B1 ASP 123 H 0.02 -0.01 -0.13 -0.55 8.40 7.73 2wv4B1 ASP 123 HA 0.02 0.18 0.62 -0.75 4.63 4.69 2wv4B1 ASP 123 HB2 0.03 -0.00 0.03 -0.04 2.71 2.72 2wv4B1 ASP 123 HB3 0.05 -0.06 0.06 -0.04 2.70 2.71 2wv4B1 VAL 124 H 0.03 -0.06 -0.13 -0.55 8.24 7.53 2wv4B1 VAL 124 HA 0.02 0.27 0.90 -0.75 4.13 4.57 2wv4B1 VAL 124 HB 0.04 0.04 -0.01 -0.04 2.12 2.15 2wv4B1 VAL 124 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.75 2wv4B1 VAL 124 HG23 0.03 0.03 -0.24 -0.04 0.95 0.72 2wv4B1 GLY 125 H 0.00 0.08 -0.13 -0.55 8.43 7.83 2wv4B1 GLY 125 HA2 -0.01 0.16 0.33 -0.51 4.01 3.97 2wv4B1 GLY 125 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 2wv4B1 ARG 126 H -0.02 0.08 0.17 -0.55 8.46 8.14 2wv4B1 ARG 126 HA -0.05 0.25 0.69 -0.75 4.34 4.48 2wv4B1 ARG 126 HB2 -0.03 -0.06 0.17 -0.04 1.90 1.95 2wv4B1 ARG 126 HB3 -0.04 0.01 0.04 -0.04 1.80 1.77 2wv4B1 ARG 126 HG2 -0.03 0.10 0.12 -0.04 1.67 1.81 2wv4B1 ARG 126 HG3 -0.02 -0.07 0.08 -0.04 1.67 1.61 2wv4B1 ARG 126 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 2wv4B1 ARG 126 HD3 -0.03 0.01 0.03 -0.04 3.22 3.18 2wv4B1 LEU 127 H -0.09 0.61 0.37 -0.55 8.37 8.71 2wv4B1 LEU 127 HA -0.05 0.06 0.58 -0.75 4.35 4.19 2wv4B1 LEU 127 HB2 -0.04 0.23 -0.27 -0.04 1.64 1.52 2wv4B1 LEU 127 HB3 -0.11 -0.06 -0.27 -0.04 1.64 1.15 2wv4B1 LEU 127 HG 0.00 0.00 0.02 -0.04 1.64 1.62 2wv4B1 LEU 127 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2wv4B1 LEU 127 HD23 -0.10 -0.02 -0.48 -0.04 0.89 0.24 2wv4B1 ILE 128 H -0.05 0.25 0.20 -0.55 8.25 8.10 2wv4B1 ILE 128 HA -0.22 0.35 1.09 -0.75 4.18 4.64 2wv4B1 ILE 128 HB -0.07 -0.05 0.08 -0.04 1.89 1.81 2wv4B1 ILE 128 HG12 -0.10 -0.05 -0.35 -0.04 1.49 0.94 2wv4B1 ILE 128 HG13 -0.10 -0.02 -0.06 -0.04 1.21 0.99 2wv4B1 ILE 128 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 2wv4B1 ILE 128 HD13 -0.19 0.03 0.06 -0.04 0.88 0.75 2wv4B1 PHE 129 H -0.54 0.55 0.33 -0.55 8.34 8.14 2wv4B1 PHE 129 HA -0.00 0.17 0.94 -0.75 4.62 4.98 2wv4B1 PHE 129 HB2 0.07 0.03 0.11 -0.04 3.15 3.32 2wv4B1 PHE 129 HB3 0.06 0.03 -0.05 -0.04 3.06 3.06 2wv4B1 PHE 129 HD2 -0.08 0.06 -0.34 -0.04 7.28 6.88 2wv4B1 PHE 129 HE2 -0.03 0.01 -0.26 -0.04 7.38 7.07 2wv4B1 PHE 129 HZ 0.09 -0.00 -0.21 -0.04 7.32 7.16 2wv4B1 SER 130 H 0.15 0.18 0.24 -0.55 8.46 8.48 2wv4B1 SER 130 HA 0.01 0.40 1.25 -0.75 4.49 5.40 2wv4B1 SER 130 HB2 0.00 0.05 0.19 -0.04 3.95 4.15 2wv4B1 SER 130 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 2wv4B1 GLY 131 H 0.04 0.56 0.44 -0.55 8.43 8.92 2wv4B1 GLY 131 HA2 0.07 0.01 0.56 -0.51 4.01 4.14 2wv4B1 GLY 131 HA3 0.14 0.26 0.51 -0.51 4.01 4.41 2wv4B1 GLU 132 H 0.07 0.31 0.35 -0.55 8.60 8.78 2wv4B1 GLU 132 HA 0.05 0.28 0.99 -0.75 4.29 4.85 2wv4B1 ALA 133 H 0.09 0.62 0.01 -0.55 8.40 8.57 2wv4B1 ALA 133 HA 0.02 0.11 0.41 -0.75 4.34 4.13 2wv4B1 ALA 133 HB3 0.37 -0.01 -0.08 -0.04 1.41 1.65 2wv4B1 LEU 134 H -0.30 0.30 0.02 -0.55 8.37 7.84 2wv4B1 LEU 134 HA -0.01 0.14 0.75 -0.75 4.35 4.48 2wv4B1 LEU 134 HB2 -0.25 -0.01 -0.09 -0.04 1.64 1.25 2wv4B1 LEU 134 HB3 -0.09 0.01 0.05 -0.04 1.64 1.56 2wv4B1 LEU 134 HG -0.12 -0.03 -0.34 -0.04 1.64 1.10 2wv4B1 LEU 134 HD13 -0.17 -0.00 -0.13 -0.04 0.93 0.59 2wv4B1 LEU 134 HD23 -0.04 0.05 0.06 -0.04 0.89 0.92 2wv4B1 THR 135 H -0.13 0.23 0.18 -0.55 8.28 8.01 2wv4B1 THR 135 HA 0.23 0.16 0.74 -0.75 4.39 4.76 2wv4B1 THR 135 HB 0.13 0.01 0.14 -0.04 4.32 4.56 2wv4B1 THR 135 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.03 2wv4B1 TYR 136 H 0.34 0.18 0.16 -0.55 8.29 8.42 2wv4B1 TYR 136 HA 0.32 0.17 0.91 -0.75 4.56 5.20 2wv4B1 TYR 136 HB2 0.23 -0.02 0.02 -0.04 3.06 3.26 2wv4B1 TYR 136 HB3 0.15 -0.02 0.14 -0.04 2.98 3.20 2wv4B1 TYR 136 HD2 0.14 -0.04 -0.19 -0.04 7.15 7.02 2wv4B1 TYR 136 HE2 0.10 -0.02 -0.16 -0.04 6.85 6.72 2wv4B1 LYS 137 H -0.31 1.05 0.39 -0.55 8.42 8.99 2wv4B1 LYS 137 HA -0.15 0.14 0.97 -0.75 4.32 4.53 2wv4B1 LYS 137 HB2 -0.07 -0.00 -0.06 -0.04 1.87 1.70 2wv4B1 LYS 137 HB3 -0.07 0.05 -0.09 -0.04 1.79 1.64 2wv4B1 ASP 138 H -0.11 0.18 0.15 -0.55 8.40 8.06 2wv4B1 ASP 138 HA -0.13 0.03 0.56 -0.75 4.63 4.34 2wv4B1 ASP 138 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 2wv4B1 ASP 138 HB3 0.03 0.01 0.02 -0.04 2.70 2.73 2wv4B1 ILE 139 H -0.06 0.16 -0.00 -0.55 8.25 7.79 2wv4B1 ILE 139 HA -0.05 0.40 0.71 -0.75 4.18 4.49 2wv4B1 ILE 139 HB -0.03 0.02 -0.09 -0.04 1.89 1.75 2wv4B1 ILE 139 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 2wv4B1 ILE 139 HG13 -0.03 -0.07 -0.01 -0.04 1.21 1.05 2wv4B1 ILE 139 HG23 -0.00 0.02 -0.34 -0.04 0.93 0.57 2wv4B1 ILE 139 HD13 -0.04 0.00 -0.45 -0.04 0.88 0.35 2wv4B1 VAL 140 H -0.09 0.53 0.20 -0.55 8.24 8.33 2wv4B1 VAL 140 HA -0.11 0.14 0.81 -0.75 4.13 4.22 2wv4B1 VAL 140 HB -0.23 0.00 -0.03 -0.04 2.12 1.81 2wv4B1 VAL 140 HG13 -0.54 -0.00 -0.31 -0.04 0.97 0.08 2wv4B1 VAL 140 HG23 -0.11 -0.01 -0.31 -0.04 0.95 0.48 2wv4B1 VAL 141 H -0.11 0.17 0.08 -0.55 8.24 7.83 2wv4B1 VAL 141 HA -0.09 0.28 0.97 -0.75 4.13 4.53 2wv4B1 VAL 141 HB -0.06 0.12 0.00 -0.04 2.12 2.14 2wv4B1 VAL 141 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.77 2wv4B1 VAL 141 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.83 2wv4B1 LEU 142 H -0.11 0.50 0.10 -0.55 8.37 8.32 2wv4B1 LEU 142 HA -0.16 0.13 0.48 -0.75 4.35 4.05 2wv4B1 LEU 142 HB2 -0.11 -0.15 0.00 -0.04 1.64 1.35 2wv4B1 LEU 142 HB3 -0.13 -0.06 0.11 -0.04 1.64 1.51 2wv4B1 LEU 142 HG -0.16 0.10 -0.23 -0.04 1.64 1.31 2wv4B1 LEU 142 HD13 -0.16 -0.00 -0.14 -0.04 0.93 0.59 2wv4B1 LEU 142 HD23 -0.23 0.01 -0.14 -0.04 0.89 0.49 2wv4B1 MET 143 H -0.09 0.15 0.14 -0.55 8.47 8.12 2wv4B1 MET 143 HA -0.06 0.21 0.47 -0.75 4.52 4.39 2wv4B1 MET 143 HB2 -0.04 0.05 0.14 -0.04 2.15 2.25 2wv4B1 MET 143 HB3 -0.06 0.01 0.12 -0.04 2.03 2.06 2wv4B1 MET 143 HG2 -0.06 -0.04 0.07 -0.04 2.63 2.56 2wv4B1 MET 143 HG3 -0.05 0.04 -0.20 -0.04 2.56 2.31 2wv4B1 MET 143 HE3 -0.04 0.00 0.04 -0.04 2.10 2.06 2wv4B1 ASP 144 H -0.07 -0.01 -0.26 -0.55 8.40 7.52 2wv4B1 ASP 144 HA -0.03 0.22 0.63 -0.75 4.63 4.69 2wv4B1 ASP 144 HB2 -0.03 0.08 0.13 -0.04 2.71 2.85 2wv4B1 ASP 144 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65 2wv4B1 GLY 145 H -0.05 0.32 -0.50 -0.55 8.43 7.65 2wv4B1 GLY 145 HA2 -0.04 0.06 0.23 -0.51 4.01 3.76 2wv4B1 GLY 145 HA3 -0.03 0.16 0.63 -0.51 4.01 4.26 2wv4B1 ASP 146 H -0.05 -0.13 -0.21 -0.55 8.40 7.45 2wv4B1 ASP 146 HA -0.03 0.22 0.63 -0.75 4.63 4.69 2wv4B1 ASP 146 HB2 -0.05 -0.03 -0.03 -0.04 2.71 2.55 2wv4B1 ASP 146 HB3 -0.07 -0.04 -0.07 -0.04 2.70 2.48 2wv4B1 THR 147 H -0.03 0.25 0.20 -0.55 8.28 8.15 2wv4B1 THR 147 HA -0.07 0.29 1.00 -0.75 4.39 4.85 2wv4B1 THR 147 HB -0.02 0.01 -0.03 -0.04 4.32 4.23 2wv4B1 THR 147 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.96 2wv4B1 MET 148 H -0.07 0.33 0.23 -0.55 8.47 8.41 2wv4B1 MET 148 HA -0.02 0.24 0.73 -0.75 4.52 4.72 2wv4B1 MET 148 HB2 -0.10 -0.06 -0.00 -0.04 2.15 1.95 2wv4B1 MET 148 HB3 -0.03 0.04 -0.01 -0.04 2.03 1.99 2wv4B1 MET 148 HG2 -0.04 0.15 -0.01 -0.04 2.63 2.69 2wv4B1 MET 148 HG3 -0.10 -0.09 -0.46 -0.04 2.56 1.86 2wv4B1 MET 148 HE3 -0.18 -0.01 -0.20 -0.04 2.10 1.67 2wv4B1 PRO 149 HA -0.01 0.42 0.84 -0.51 4.44 5.19 2wv4B1 PRO 149 HB2 0.07 0.02 0.02 -0.04 2.28 2.34 2wv4B1 PRO 149 HB3 0.03 -0.00 0.01 -0.04 2.02 2.02 2wv4B1 PRO 149 HG2 0.07 -0.06 -0.25 -0.04 2.03 1.75 2wv4B1 PRO 149 HG3 0.06 0.04 -0.44 -0.04 2.03 1.64 2wv4B1 PRO 149 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2wv4B1 PRO 149 HD3 0.02 0.11 -0.03 -0.04 3.65 3.71 2wv4B1 GLY 150 H 0.05 0.24 0.23 -0.55 8.43 8.41 2wv4B1 GLY 150 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 2wv4B1 GLY 150 HA3 0.24 -0.04 0.35 -0.51 4.01 4.05 2wv4B1 LEU 151 H -0.25 0.77 0.12 -0.55 8.37 8.46 2wv4B1 LEU 151 HA 0.15 0.27 1.12 -0.75 4.35 5.14 2wv4B1 LEU 151 HB2 0.00 -0.06 -0.16 -0.04 1.64 1.38 2wv4B1 LEU 151 HB3 0.14 -0.06 -0.18 -0.04 1.64 1.50 2wv4B1 LEU 151 HG -0.01 0.26 -0.62 -0.04 1.64 1.23 2wv4B1 LEU 151 HD13 -0.12 -0.05 -0.23 -0.04 0.93 0.49 2wv4B1 LEU 151 HD23 0.05 -0.03 -0.30 -0.04 0.89 0.57 2wv4B1 PHE 152 H 0.33 0.58 0.28 -0.55 8.34 8.97 2wv4B1 PHE 152 HA 0.15 0.13 1.01 -0.75 4.62 5.15 2wv4B1 PHE 152 HB2 0.26 -0.02 -0.06 -0.04 3.15 3.29 2wv4B1 PHE 152 HB3 0.23 -0.03 0.06 -0.04 3.06 3.28 2wv4B1 PHE 152 HD2 0.21 -0.04 -0.24 -0.04 7.28 7.16 2wv4B1 PHE 152 HE2 0.08 -0.02 -0.25 -0.04 7.38 7.15 2wv4B1 PHE 152 HZ 0.09 -0.07 -0.12 -0.04 7.32 7.18 2wv4B1 ALA 153 H -0.30 0.51 0.29 -0.55 8.40 8.36 2wv4B1 ALA 153 HA -0.73 0.32 0.90 -0.75 4.34 4.08 2wv4B1 ALA 153 HB3 -0.46 -0.04 0.05 -0.04 1.41 0.92 2wv4B1 TYR 154 H -0.79 0.46 0.27 -0.55 8.29 7.67 2wv4B1 TYR 154 HA -0.27 0.04 0.38 -0.75 4.56 3.96 2wv4B1 TYR 154 HB2 -0.07 0.13 -0.36 -0.04 3.06 2.72 2wv4B1 TYR 154 HB3 -0.29 0.01 -0.14 -0.04 2.98 2.53 2wv4B1 TYR 154 HD2 -0.11 0.06 -0.64 -0.04 7.15 6.43 2wv4B1 TYR 154 HE2 0.19 -0.03 -0.32 -0.04 6.85 6.65 2wv4B1 LYS 155 H 0.02 0.76 0.28 -0.55 8.42 8.93 2wv4B1 LYS 155 HA -0.06 0.18 0.80 -0.75 4.32 4.48 2wv4B1 LYS 155 HB2 0.02 -0.14 0.36 -0.04 1.87 2.07 2wv4B1 LYS 155 HB3 0.00 0.04 0.14 -0.04 1.79 1.94 2wv4B1 LYS 155 HG2 -0.05 0.04 0.07 -0.04 1.46 1.48 2wv4B1 LYS 155 HG3 -0.03 0.00 0.07 -0.04 1.46 1.45 2wv4B1 ALA 156 H -0.03 0.48 0.35 -0.55 8.40 8.65 2wv4B1 ALA 156 HA 0.08 0.19 0.56 -0.75 4.34 4.42 2wv4B1 ALA 156 HB3 0.21 -0.01 -0.34 -0.04 1.41 1.22 2wv4B1 ALA 157 H -0.02 0.29 0.04 -0.55 8.40 8.16 2wv4B1 ALA 157 HA -0.09 0.08 0.79 -0.75 4.34 4.36 2wv4B1 ALA 157 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2wv4B1 THR 158 H -0.22 0.15 -0.07 -0.55 8.28 7.60 2wv4B1 THR 158 HA -0.58 0.26 0.79 -0.75 4.39 4.10 2wv4B1 THR 158 HB -0.60 -0.02 -0.08 -0.04 4.32 3.58 2wv4B1 THR 158 HG23 -0.85 0.00 -0.34 -0.04 1.22 -0.01 2wv4B1 ARG 159 H -1.55 0.25 0.06 -0.55 8.46 6.67 2wv4B1 ARG 159 HA -0.28 0.11 0.53 -0.75 4.34 3.94 2wv4B1 ARG 159 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.72 2wv4B1 ARG 159 HB3 -0.28 0.10 -0.23 -0.04 1.80 1.35 2wv4B1 ARG 159 HG2 -1.04 -0.08 -0.18 -0.04 1.67 0.33 2wv4B1 ARG 159 HG3 -0.31 0.13 -0.31 -0.04 1.67 1.14 2wv4B1 ARG 159 HD2 -0.04 0.01 -0.16 -0.04 3.22 2.99 2wv4B1 ARG 159 HD3 0.13 0.02 -0.15 -0.04 3.22 3.18 2wv4B1 ALA 160 H -0.12 0.16 0.10 -0.55 8.40 7.99 2wv4B1 ALA 160 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 2wv4B1 ALA 160 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2wv4B1 GLY 161 H 0.09 0.08 0.23 -0.55 8.43 8.28 2wv4B1 GLY 161 HA2 0.08 0.27 0.40 -0.51 4.01 4.25 2wv4B1 GLY 161 HA3 0.13 0.18 0.83 -0.51 4.01 4.64 2wv4B1 TYR 162 H 0.26 0.41 -0.06 -0.55 8.29 8.34 2wv4B1 TYR 162 HA 0.06 0.10 0.41 -0.75 4.56 4.38 2wv4B1 TYR 162 HB2 -0.19 -0.01 -0.02 -0.04 3.06 2.80 2wv4B1 TYR 162 HB3 -0.18 -0.02 -0.08 -0.04 2.98 2.66 2wv4B1 TYR 162 HD2 -0.30 -0.07 -0.24 -0.04 7.15 6.50 2wv4B1 TYR 162 HE2 -0.10 0.10 -0.11 -0.04 6.85 6.71 2wv4B1 ALA 163 H 0.28 -0.08 -0.21 -0.55 8.40 7.84 2wv4B1 ALA 163 HA 0.35 0.11 0.14 -0.75 4.34 4.19 2wv4B1 ALA 163 HB3 0.16 0.01 0.10 -0.04 1.41 1.63 2wv4B1 GLY 164 H 0.17 0.77 0.29 -0.55 8.43 9.11 2wv4B1 GLY 164 HA2 0.06 -0.08 0.30 -0.51 4.01 3.78 2wv4B1 GLY 164 HA3 0.03 0.35 0.76 -0.51 4.01 4.64 2wv4B1 GLY 165 H 0.18 0.50 -0.10 -0.55 8.43 8.47 2wv4B1 GLY 165 HA2 0.04 0.08 0.54 -0.51 4.01 4.16 2wv4B1 GLY 165 HA3 0.07 0.11 0.35 -0.51 4.01 4.04 2wv4B1 ALA 166 H -0.01 0.22 0.23 -0.55 8.40 8.29 2wv4B1 ALA 166 HA 0.03 0.17 0.62 -0.75 4.34 4.40 2wv4B1 ALA 166 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2wv4B1 VAL 167 H -0.04 0.45 0.31 -0.55 8.24 8.42 2wv4B1 VAL 167 HA -0.19 0.35 1.09 -0.75 4.13 4.62 2wv4B1 VAL 167 HB 0.02 -0.11 0.03 -0.04 2.12 2.02 2wv4B1 VAL 167 HG13 -0.28 -0.00 -0.32 -0.04 0.97 0.33 2wv4B1 VAL 167 HG23 0.20 0.01 -0.29 -0.04 0.95 0.82 2wv4B1 LEU 168 H -0.24 0.91 0.39 -0.55 8.37 8.88 2wv4B1 LEU 168 HA -0.35 0.24 1.14 -0.75 4.35 4.63 2wv4B1 LEU 168 HB2 -0.20 -0.05 0.07 -0.04 1.64 1.42 2wv4B1 LEU 168 HB3 -0.23 0.06 0.08 -0.04 1.64 1.51 2wv4B1 LEU 168 HG -0.20 0.05 -0.17 -0.04 1.64 1.29 2wv4B1 LEU 168 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.56 2wv4B1 LEU 168 HD23 -0.24 0.02 -0.32 -0.04 0.89 0.31 2wv4B1 ALA 169 H -0.52 0.49 0.22 -0.55 8.40 8.05 2wv4B1 ALA 169 HA -0.16 0.44 0.71 -0.75 4.34 4.59 2wv4B1 ALA 169 HB3 -0.30 -0.01 -0.08 -0.04 1.41 0.98 2wv4B1 ALA 173 HA 0.01 -0.04 0.17 -0.75 4.34 3.74 2wv4B1 ALA 173 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2wv4B1 ASP 174 H 0.02 0.12 0.17 -0.55 8.40 8.16 2wv4B1 ASP 174 HA 0.03 -0.05 0.52 -0.75 4.63 4.37 2wv4B1 THR 175 H 0.04 0.01 0.27 -0.55 8.28 8.05 2wv4B1 THR 175 HA 0.09 0.32 0.92 -0.75 4.39 4.97 2wv4B1 THR 175 HB -0.03 -0.14 0.10 -0.04 4.32 4.21 2wv4B1 THR 175 HG23 -0.11 0.04 -0.01 -0.04 1.22 1.10 2wv4B1 PHE 176 H -0.15 0.43 0.26 -0.55 8.34 8.33 2wv4B1 PHE 176 HA -0.06 0.11 0.57 -0.75 4.62 4.48 2wv4B1 PHE 176 HB2 -0.04 0.27 0.07 -0.04 3.15 3.41 2wv4B1 PHE 176 HB3 -0.02 0.07 -0.35 -0.04 3.06 2.72 2wv4B1 PHE 176 HD2 -0.06 0.14 -0.26 -0.04 7.28 7.07 2wv4B1 PHE 176 HE2 -0.08 0.00 -0.20 -0.04 7.38 7.06 2wv4B1 PHE 176 HZ -0.14 -0.14 -0.19 -0.04 7.32 6.80 2wv4B1 ILE 177 H -0.04 0.97 0.35 -0.55 8.25 8.98 2wv4B1 ILE 177 HA -0.39 0.16 0.97 -0.75 4.18 4.16 2wv4B1 ILE 177 HB -1.33 -0.02 -0.06 -0.04 1.89 0.44 2wv4B1 ILE 177 HG12 -0.29 -0.01 -0.20 -0.04 1.49 0.95 2wv4B1 ILE 177 HG13 -0.24 0.00 -0.15 -0.04 1.21 0.78 2wv4B1 ILE 177 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.22 2wv4B1 ILE 177 HD13 -0.25 -0.00 -0.12 -0.04 0.88 0.46 2wv4B1 VAL 178 H -0.31 0.56 0.30 -0.55 8.24 8.24 2wv4B1 VAL 178 HA 0.05 0.05 0.57 -0.75 4.13 4.05 2wv4B1 VAL 178 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 2wv4B1 VAL 178 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.72 2wv4B1 VAL 178 HG23 -0.42 0.01 -0.13 -0.04 0.95 0.38 2wv4B1 GLY 179 H 0.03 0.25 0.16 -0.55 8.43 8.33 2wv4B1 GLY 179 HA2 0.28 0.08 0.34 -0.51 4.01 4.20 2wv4B1 GLY 179 HA3 0.19 0.33 0.31 -0.51 4.01 4.33 2wv4B1 THR 180 H 0.14 0.35 0.14 -0.55 8.28 8.36 2wv4B1 THR 180 HA 0.14 0.33 0.83 -0.75 4.39 4.93 2wv4B1 THR 180 HB 0.10 -0.02 -0.13 -0.04 4.32 4.23 2wv4B1 THR 180 HG23 0.10 0.01 -0.23 -0.04 1.22 1.06 2wv4B1 HIS 181 H 0.28 0.88 0.18 -0.55 8.41 9.21 2wv4B1 HIS 181 HA 0.27 0.02 0.35 -0.75 4.63 4.52 2wv4B1 HIS 181 HB2 0.36 0.07 -0.06 -0.04 3.26 3.59 2wv4B1 HIS 181 HB3 0.24 0.06 -0.02 -0.04 3.20 3.43 2wv4B1 HIS 181 HD2 0.19 -0.12 -0.65 -0.04 6.97 6.35 2wv4B1 HIS 181 HE1 -0.02 -0.06 -0.16 -0.04 7.75 7.47 2wv4B1 SER 182 H -0.40 0.69 0.49 -0.55 8.46 8.69 2wv4B1 SER 182 HA 0.06 0.14 1.10 -0.75 4.49 5.03 2wv4B1 SER 182 HB2 -0.05 0.02 -0.00 -0.04 3.95 3.88 2wv4B1 SER 182 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.82 2wv4B1 ALA 183 H -0.32 0.49 0.34 -0.55 8.40 8.36 2wv4B1 ALA 183 HA -0.09 0.12 0.69 -0.75 4.34 4.31 2wv4B1 ALA 183 HB3 -0.20 0.02 -0.09 -0.04 1.41 1.10 2wv4B1 GLY 184 H -0.02 0.32 0.21 -0.55 8.43 8.39 2wv4B1 GLY 184 HA2 0.18 0.20 0.60 -0.51 4.01 4.48 2wv4B1 GLY 184 HA3 0.07 -0.04 0.34 -0.51 4.01 3.87 2wv4B1 GLY 185 H -0.02 0.59 0.25 -0.55 8.43 8.70 2wv4B1 GLY 185 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 2wv4B1 GLY 185 HA3 -0.02 0.13 0.53 -0.51 4.01 4.15 2wv4B1 ASN 186 H -0.04 0.15 0.16 -0.55 8.53 8.26 2wv4B1 ASN 186 HA -0.04 0.03 0.40 -0.75 4.76 4.40 2wv4B1 ASN 186 HB2 -0.02 0.00 -0.12 -0.04 2.88 2.70 2wv4B1 ASN 186 HB3 -0.02 0.05 0.24 -0.04 2.79 3.01 2wv4B1 ASN 186 HD21 -0.02 0.02 0.04 -0.04 7.03 7.02 2wv4B1 ASN 186 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 2wv4B1 GLY 187 H -0.06 0.01 -0.15 -0.55 8.43 7.69 2wv4B1 GLY 187 HA2 -0.05 0.02 0.38 -0.51 4.01 3.84 2wv4B1 GLY 187 HA3 -0.04 0.10 0.56 -0.51 4.01 4.11 2wv4B1 VAL 188 H -0.08 0.74 -0.08 -0.55 8.24 8.27 2wv4B1 VAL 188 HA -0.18 0.12 1.24 -0.75 4.13 4.55 2wv4B1 VAL 188 HB -0.17 -0.00 -0.07 -0.04 2.12 1.83 2wv4B1 VAL 188 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.85 2wv4B1 VAL 188 HG23 -0.62 -0.02 -0.15 -0.04 0.95 0.12 2wv4B1 GLY 189 H -0.53 0.79 0.36 -0.55 8.43 8.50 2wv4B1 GLY 189 HA2 -0.13 0.09 1.06 -0.51 4.01 4.51 2wv4B1 GLY 189 HA3 -0.36 -0.02 0.23 -0.51 4.01 3.35 2wv4B1 TYR 190 H -0.09 0.68 0.38 -0.55 8.29 8.71 2wv4B1 TYR 190 HA -0.32 0.35 0.92 -0.75 4.56 4.75 2wv4B1 TYR 190 HB2 -0.19 -0.12 -0.02 -0.04 3.06 2.69 2wv4B1 TYR 190 HB3 -0.12 0.01 -0.16 -0.04 2.98 2.67 2wv4B1 TYR 190 HD2 -0.17 0.02 -0.36 -0.04 7.15 6.60 2wv4B1 TYR 190 HE2 -0.13 0.02 -0.22 -0.04 6.85 6.49 2wv4B1 CYS 191 H 0.26 0.54 0.22 -0.55 8.50 8.97 2wv4B1 CYS 191 HA 0.14 0.08 0.97 -0.75 4.58 5.01 2wv4B1 CYS 191 HB2 0.27 0.08 -0.70 -0.04 2.97 2.58 2wv4B1 CYS 191 HB3 0.51 -0.04 -0.37 -0.04 2.97 3.03 2wv4B1 SER 192 H 0.12 0.56 0.16 -0.55 8.46 8.76 2wv4B1 SER 192 HA 0.13 0.24 0.74 -0.75 4.49 4.85 2wv4B1 SER 192 HB2 0.06 -0.02 0.12 -0.04 3.95 4.07 2wv4B1 SER 192 HB3 0.06 0.04 0.08 -0.04 3.93 4.08 2wv4B1 CYS 193 H 0.22 0.48 0.30 -0.55 8.50 8.94 2wv4B1 CYS 193 HA 0.21 0.06 0.23 -0.75 4.58 4.33 2wv4B1 CYS 193 HB2 0.27 0.01 0.02 -0.04 2.97 3.24 2wv4B1 CYS 193 HB3 0.20 0.00 -0.02 -0.04 2.97 3.11 2wv4B1 VAL 194 H 0.25 0.64 0.34 -0.55 8.24 8.92 2wv4B1 VAL 194 HA 0.22 0.08 0.86 -0.75 4.13 4.54 2wv4B1 VAL 194 HB 0.41 0.05 0.08 -0.04 2.12 2.61 2wv4B1 VAL 194 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 2wv4B1 VAL 194 HG23 0.10 0.03 -0.19 -0.04 0.95 0.84 2wv4B1 SER 195 H 0.17 0.12 0.17 -0.55 8.46 8.37 2wv4B1 SER 195 HA 0.14 0.41 0.88 -0.75 4.49 5.17 2wv4B1 SER 195 HB2 0.04 0.04 0.20 -0.04 3.95 4.19 2wv4B1 SER 195 HB3 0.07 0.09 0.16 -0.04 3.93 4.22 2wv4B1 ARG 196 H 0.11 0.39 0.15 -0.55 8.46 8.55 2wv4B1 ARG 196 HA 0.01 0.14 0.38 -0.75 4.34 4.11 2wv4B1 ARG 196 HB2 0.16 0.09 -0.20 -0.04 1.90 1.90 2wv4B1 ARG 196 HB3 0.04 -0.09 -0.06 -0.04 1.80 1.64 2wv4B1 ARG 196 HG2 -0.01 -0.11 -0.25 -0.04 1.67 1.27 2wv4B1 ARG 196 HG3 0.05 0.24 -0.02 -0.04 1.67 1.90 2wv4B1 ARG 196 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.04 2wv4B1 ARG 196 HD3 0.04 0.19 -0.03 -0.04 3.22 3.37 2wv4B1 SER 197 H 0.00 0.11 -0.22 -0.55 8.46 7.80 2wv4B1 SER 197 HA -0.04 0.12 0.47 -0.75 4.49 4.29 2wv4B1 SER 197 HB2 -0.04 0.06 0.01 -0.04 3.95 3.94 2wv4B1 SER 197 HB3 -0.03 0.04 0.05 -0.04 3.93 3.96 2wv4B1 MET 198 H -0.03 0.13 -0.18 -0.55 8.47 7.85 2wv4B1 MET 198 HA -0.14 0.08 0.44 -0.75 4.52 4.15 2wv4B1 MET 198 HB2 -0.08 -0.02 0.14 -0.04 2.15 2.14 2wv4B1 MET 198 HB3 -0.01 0.08 0.13 -0.04 2.03 2.19 2wv4B1 MET 198 HG2 -0.55 0.06 0.05 -0.04 2.63 2.15 2wv4B1 MET 198 HG3 -0.70 0.04 -0.16 -0.04 2.56 1.70 2wv4B1 MET 198 HE3 -0.16 0.01 0.06 -0.04 2.10 1.97 2wv4B1 LEU 199 H -0.06 0.35 -0.32 -0.55 8.37 7.79 2wv4B1 LEU 199 HA 0.02 0.10 0.44 -0.75 4.35 4.16 2wv4B1 LEU 199 HB2 -0.15 0.10 0.11 -0.04 1.64 1.66 2wv4B1 LEU 199 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 2wv4B1 LEU 199 HG -0.18 0.03 -0.09 -0.04 1.64 1.35 2wv4B1 LEU 199 HD13 -1.07 -0.00 -0.09 -0.04 0.93 -0.28 2wv4B1 LEU 199 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 2wv4B1 GLN 200 H -0.09 0.37 -0.20 -0.55 8.47 8.00 2wv4B1 GLN 200 HA -0.18 0.03 0.45 -0.75 4.36 3.90 2wv4B1 GLN 200 HB2 -0.07 0.15 0.28 -0.04 2.15 2.46 2wv4B1 GLN 200 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 2wv4B1 GLN 200 HG2 -0.09 -0.01 -0.01 -0.04 2.40 2.25 2wv4B1 GLN 200 HG3 -0.12 -0.03 0.03 -0.04 2.39 2.23 2wv4B1 GLN 200 HE21 -0.04 -0.00 -0.11 -0.04 6.97 6.78 2wv4B1 GLN 200 HE22 -0.07 -0.04 -0.09 -0.04 7.69 7.45 2wv4B1 LYS 201 H -0.10 0.76 -0.00 -0.55 8.42 8.52 2wv4B1 LYS 201 HA -0.07 0.01 0.40 -0.75 4.32 3.91 2wv4B1 MET 202 H -0.12 0.27 -0.58 -0.55 8.47 7.50 2wv4B1 MET 202 HA -0.14 0.03 0.43 -0.75 4.52 4.08 2wv4B1 MET 202 HB2 -0.14 0.26 0.17 -0.04 2.15 2.40 2wv4B1 MET 202 HB3 0.06 0.07 0.03 -0.04 2.03 2.14 2wv4B1 MET 202 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.49 2wv4B1 MET 202 HG3 -0.17 -0.02 -0.03 -0.04 2.56 2.30 2wv4B1 MET 202 HE3 -0.27 0.01 -0.01 -0.04 2.10 1.79 2wv4B1 LYS 203 H -0.21 0.35 -0.33 -0.55 8.42 7.68 2wv4B1 LYS 203 HA -0.46 0.04 0.38 -0.75 4.32 3.52 2wv4B1 LYS 203 HB2 -0.86 0.05 0.12 -0.04 1.87 1.13 2wv4B1 LYS 203 HB3 -0.35 0.09 0.18 -0.04 1.79 1.67 2wv4B1 ALA 204 H -0.12 0.41 -0.08 -0.55 8.40 8.06 2wv4B1 ALA 204 HA -0.07 0.05 0.42 -0.75 4.34 3.99 2wv4B1 ALA 204 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2wv4B1 HIS 205 H 0.04 0.34 -0.35 -0.55 8.41 7.89 2wv4B1 HIS 205 HA -0.03 0.01 0.41 -0.75 4.63 4.27 2wv4B1 HIS 205 HB2 -0.08 0.08 0.12 -0.04 3.26 3.34 2wv4B1 HIS 205 HB3 -0.15 0.09 0.09 -0.04 3.20 3.20 2wv4B1 HIS 205 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 2wv4B1 HIS 205 HE1 0.26 -0.02 -0.04 -0.04 7.75 7.90 2wv4B1 VAL 206 H 0.05 0.41 -0.29 -0.55 8.24 7.87 2wv4B1 VAL 206 HA 0.09 0.06 0.58 -0.75 4.13 4.11 2wv4B1 VAL 206 HB 0.15 0.16 0.09 -0.04 2.12 2.49 2wv4B1 VAL 206 HG13 0.17 -0.01 -0.08 -0.04 0.97 1.01 2wv4B1 VAL 206 HG23 -0.00 -0.04 -0.05 -0.04 0.95 0.82 2wv4B1 ASP 207 H -0.00 0.08 -0.68 -0.55 8.40 7.25 2wv4B1 ASP 207 HA -0.02 -0.01 0.18 -0.75 4.63 4.03