============================================================================= 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. PHE 2 1.000 -11.154 10.300 -54.005 -99.200 -91.000 HIS 43 0.900 -23.247 23.761 -28.016 -99.200 -91.000 HIS 63 0.900 -14.918 19.915 -33.363 -99.200 -91.000 PHE 68 1.000 -23.064 17.936 -45.598 -99.200 -91.000 TYR 76 0.840 -13.721 20.115 -46.807 -99.200 -91.000 TYR 84 0.840 -24.350 1.151 -43.878 -99.200 -91.000 HIS 86 0.900 -24.500 10.349 -39.817 -99.200 -91.000 PHE 104 1.000 -13.520 8.108 -40.060 -99.200 -91.000 HIS 106 0.900 -15.915 0.936 -48.275 -99.200 -91.000 TRP 107 1.040 -11.386 1.435 -46.618 -99.200 -91.000 TRP6 107 1.020 -11.565 0.368 -48.707 -99.200 -91.000 TYR 117 0.840 -24.627 14.065 -27.142 -99.200 -91.000 PHE 124 1.000 -18.162 9.117 -25.581 -99.200 -91.000 TYR 128 0.840 -9.295 6.790 -29.801 -99.200 -91.000 TRP 138 1.040 -11.793 5.612 -45.128 -99.200 -91.000 TRP6 138 1.020 -11.951 5.623 -47.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wmyB1 MET 5 HA -0.20 -0.04 0.21 -0.75 4.52 3.73 2wmyB1 MET 5 HB2 -0.14 -0.01 0.06 -0.04 2.15 2.02 2wmyB1 MET 5 HB3 -0.43 -0.02 0.03 -0.04 2.03 1.57 2wmyB1 MET 5 HG2 -0.39 0.00 -0.02 -0.04 2.63 2.18 2wmyB1 MET 5 HG3 -0.69 0.01 -0.07 -0.04 2.56 1.77 2wmyB1 MET 5 HE3 -0.13 -0.00 0.01 -0.04 2.10 1.94 2wmyB1 PHE 6 H 0.07 0.21 0.02 -0.55 8.34 8.08 2wmyB1 PHE 6 HA 0.01 0.08 0.87 -0.75 4.62 4.82 2wmyB1 PHE 6 HB2 0.03 0.04 0.15 -0.04 3.15 3.34 2wmyB1 PHE 6 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 2wmyB1 PHE 6 HD2 0.03 0.01 -0.13 -0.04 7.28 7.15 2wmyB1 PHE 6 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 2wmyB1 PHE 6 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.29 2wmyB1 ASP 7 H 0.04 0.20 0.10 -0.55 8.40 8.19 2wmyB1 ASP 7 HA 0.06 0.21 0.67 -0.75 4.63 4.81 2wmyB1 ASP 7 HB2 0.00 0.05 -0.05 -0.04 2.71 2.66 2wmyB1 ASP 7 HB3 0.00 -0.02 0.01 -0.04 2.70 2.66 2wmyB1 SER 8 H 0.08 0.05 0.15 -0.55 8.46 8.19 2wmyB1 SER 8 HA 0.08 0.30 1.03 -0.75 4.49 5.14 2wmyB1 SER 8 HB2 0.01 -0.26 0.26 -0.04 3.95 3.92 2wmyB1 SER 8 HB3 -0.03 0.10 0.16 -0.04 3.93 4.12 2wmyB1 ILE 9 H 0.21 0.79 0.34 -0.55 8.25 9.05 2wmyB1 ILE 9 HA 0.08 0.24 1.11 -0.75 4.18 4.86 2wmyB1 ILE 9 HB 0.02 -0.01 0.00 -0.04 1.89 1.86 2wmyB1 ILE 9 HG12 -0.08 0.03 -0.20 -0.04 1.49 1.20 2wmyB1 ILE 9 HG13 0.04 -0.06 -0.70 -0.04 1.21 0.45 2wmyB1 ILE 9 HG23 -0.12 -0.03 -0.28 -0.04 0.93 0.46 2wmyB1 ILE 9 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.61 2wmyB1 LEU 10 H -0.07 0.78 0.32 -0.55 8.37 8.86 2wmyB1 LEU 10 HA -0.38 0.21 0.91 -0.75 4.35 4.34 2wmyB1 LEU 10 HB2 -0.88 0.04 -0.13 -0.04 1.64 0.63 2wmyB1 LEU 10 HB3 -0.15 0.01 0.13 -0.04 1.64 1.59 2wmyB1 LEU 10 HG -0.12 -0.09 -0.36 -0.04 1.64 1.03 2wmyB1 LEU 10 HD13 -0.42 0.03 -0.35 -0.04 0.93 0.15 2wmyB1 LEU 10 HD23 0.03 0.00 -0.23 -0.04 0.89 0.65 2wmyB1 VAL 11 H -0.11 0.86 0.43 -0.55 8.24 8.87 2wmyB1 VAL 11 HA -0.04 0.20 0.88 -0.75 4.13 4.42 2wmyB1 VAL 11 HB -0.07 -0.04 0.13 -0.04 2.12 2.10 2wmyB1 VAL 11 HG13 -0.16 -0.06 -0.06 -0.04 0.97 0.65 2wmyB1 VAL 11 HG23 0.06 0.05 -0.13 -0.04 0.95 0.89 2wmyB1 ILE 12 H -0.10 0.79 0.44 -0.55 8.25 8.82 2wmyB1 ILE 12 HA -0.15 0.34 1.26 -0.75 4.18 4.87 2wmyB1 ILE 12 HB -0.25 -0.04 -0.00 -0.04 1.89 1.57 2wmyB1 ILE 12 HG12 -0.12 -0.03 -0.27 -0.04 1.49 1.02 2wmyB1 ILE 12 HG13 -0.13 -0.02 -0.88 -0.04 1.21 0.14 2wmyB1 ILE 12 HG23 -0.45 -0.03 -0.16 -0.04 0.93 0.25 2wmyB1 ILE 12 HD13 -0.27 0.01 -0.19 -0.04 0.88 0.39 2wmyB1 CYS 13 H -0.18 0.49 0.35 -0.55 8.50 8.61 2wmyB1 CYS 13 HA -0.29 0.15 0.79 -0.75 4.58 4.47 2wmyB1 CYS 13 HB2 -0.04 -0.05 0.34 -0.04 2.97 3.18 2wmyB1 CYS 13 HB3 -0.12 0.17 0.10 -0.04 2.97 3.08 2wmyB1 THR 14 H -0.05 0.04 0.23 -0.55 8.28 7.95 2wmyB1 THR 14 HA -0.10 0.16 0.82 -0.75 4.39 4.51 2wmyB1 THR 14 HB 0.00 -0.14 0.25 -0.04 4.32 4.38 2wmyB1 THR 14 HG23 0.02 0.08 -0.08 -0.04 1.22 1.20 2wmyB1 GLY 15 H -0.10 0.00 0.17 -0.55 8.43 7.96 2wmyB1 GLY 15 HA2 -0.11 0.45 0.27 -0.51 4.01 4.12 2wmyB1 GLY 15 HA3 -0.19 0.03 0.29 -0.51 4.01 3.63 2wmyB1 ASN 16 H -0.08 -0.12 -0.31 -0.55 8.53 7.47 2wmyB1 ASN 16 HA -0.03 -0.06 0.10 -0.75 4.76 4.01 2wmyB1 ASN 16 HB2 -0.02 0.00 -0.52 -0.04 2.88 2.31 2wmyB1 ASN 16 HB3 0.01 0.17 0.12 -0.04 2.79 3.05 2wmyB1 ASN 16 HD21 0.18 0.13 -0.33 -0.04 7.03 6.98 2wmyB1 ASN 16 HD22 0.02 -0.19 -0.21 -0.04 7.74 7.32 2wmyB1 ILE 17 H -0.06 -0.35 -0.10 -0.55 8.25 7.19 2wmyB1 ILE 17 HA 0.10 0.37 0.72 -0.75 4.18 4.62 2wmyB1 ILE 17 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 2wmyB1 ILE 17 HG12 -0.18 -0.21 -0.17 -0.04 1.49 0.88 2wmyB1 ILE 17 HG13 -0.17 -0.11 -0.11 -0.04 1.21 0.78 2wmyB1 ILE 17 HG23 0.04 0.12 -0.28 -0.04 0.93 0.76 2wmyB1 ILE 17 HD13 -0.44 0.04 -0.03 -0.04 0.88 0.41 2wmyB1 CYS 18 H -0.05 -0.27 0.09 -0.55 8.50 7.73 2wmyB1 CYS 18 HA 0.10 0.28 1.01 -0.75 4.58 5.22 2wmyB1 CYS 18 HB2 0.01 -0.19 0.25 -0.04 2.97 3.00 2wmyB1 CYS 18 HB3 0.15 0.16 0.05 -0.04 2.97 3.28 2wmyB1 ARG 19 H -0.05 -0.04 0.18 -0.55 8.46 8.00 2wmyB1 ARG 19 HA -0.08 0.22 0.30 -0.75 4.34 4.02 2wmyB1 ARG 19 HB2 -0.09 -0.23 0.22 -0.04 1.90 1.76 2wmyB1 ARG 19 HB3 -0.17 0.14 -0.01 -0.04 1.80 1.72 2wmyB1 ARG 19 HG2 -0.09 0.16 0.01 -0.04 1.67 1.71 2wmyB1 ARG 19 HG3 -0.07 -0.15 0.10 -0.04 1.67 1.51 2wmyB1 ARG 19 HD2 -0.06 0.05 0.01 -0.04 3.22 3.19 2wmyB1 ARG 19 HD3 -0.06 0.46 -0.10 -0.04 3.22 3.48 2wmyB1 SER 20 H -0.13 -0.14 -0.04 -0.55 8.46 7.61 2wmyB1 SER 20 HA -0.25 0.14 0.22 -0.75 4.49 3.85 2wmyB1 SER 20 HB2 -0.12 0.26 -0.18 -0.04 3.95 3.87 2wmyB1 SER 20 HB3 -0.16 -0.07 -0.26 -0.04 3.93 3.41 2wmyB1 PRO 21 HA -0.23 0.18 0.45 -0.51 4.44 4.33 2wmyB1 PRO 21 HB2 -0.28 0.08 -0.20 -0.04 2.28 1.84 2wmyB1 PRO 21 HB3 -0.98 0.12 -0.08 -0.04 2.02 1.04 2wmyB1 PRO 21 HG2 -0.24 0.04 -0.57 -0.04 2.03 1.22 2wmyB1 PRO 21 HG3 -0.59 0.22 -0.44 -0.04 2.03 1.18 2wmyB1 PRO 21 HD2 -0.13 0.04 -1.07 -0.04 3.68 2.49 2wmyB1 PRO 21 HD3 -0.12 -0.15 -0.36 -0.04 3.65 2.98 2wmyB1 ILE 22 H -0.10 0.27 -0.28 -0.55 8.25 7.59 2wmyB1 ILE 22 HA -0.00 0.08 0.36 -0.75 4.18 3.86 2wmyB1 ILE 22 HB -0.05 0.06 0.14 -0.04 1.89 2.01 2wmyB1 ILE 22 HG12 0.11 0.02 -0.07 -0.04 1.49 1.51 2wmyB1 ILE 22 HG13 0.03 0.02 -0.01 -0.04 1.21 1.20 2wmyB1 ILE 22 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 2wmyB1 ILE 22 HD13 0.21 -0.03 -0.06 -0.04 0.88 0.97 2wmyB1 GLY 23 H -0.21 0.51 -0.08 -0.55 8.43 8.10 2wmyB1 GLY 23 HA2 -0.07 0.07 0.31 -0.51 4.01 3.80 2wmyB1 GLY 23 HA3 -0.53 -0.01 0.23 -0.51 4.01 3.19 2wmyB1 GLU 24 H -0.09 0.45 -0.28 -0.55 8.60 8.14 2wmyB1 GLU 24 HA 0.04 0.04 0.37 -0.75 4.29 3.99 2wmyB1 GLU 24 HB2 -0.02 -0.04 -0.06 -0.04 2.09 1.93 2wmyB1 GLU 24 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 2wmyB1 GLU 24 HG2 0.03 0.04 -0.51 -0.04 2.34 1.86 2wmyB1 GLU 24 HG3 0.03 0.06 -0.31 -0.04 2.34 2.08 2wmyB1 ARG 25 H -0.00 0.47 -0.20 -0.55 8.46 8.18 2wmyB1 ARG 25 HA 0.04 0.08 0.43 -0.75 4.34 4.13 2wmyB1 ARG 25 HB2 0.03 0.00 0.03 -0.04 1.90 1.92 2wmyB1 ARG 25 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 2wmyB1 ARG 25 HG2 -0.01 0.12 0.07 -0.04 1.67 1.81 2wmyB1 ARG 25 HG3 0.01 -0.01 0.03 -0.04 1.67 1.67 2wmyB1 ARG 25 HD2 0.04 0.07 0.04 -0.04 3.22 3.33 2wmyB1 ARG 25 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.15 2wmyB1 LEU 26 H 0.04 0.49 -0.20 -0.55 8.37 8.16 2wmyB1 LEU 26 HA 0.06 0.04 0.51 -0.75 4.35 4.21 2wmyB1 LEU 26 HB2 0.10 0.07 0.14 -0.04 1.64 1.90 2wmyB1 LEU 26 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 2wmyB1 LEU 26 HG 0.01 0.09 0.00 -0.04 1.64 1.70 2wmyB1 LEU 26 HD13 -0.19 -0.02 -0.29 -0.04 0.93 0.39 2wmyB1 LEU 26 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2wmyB1 LEU 27 H 0.11 0.54 -0.15 -0.55 8.37 8.33 2wmyB1 LEU 27 HA 0.08 0.01 0.29 -0.75 4.35 3.97 2wmyB1 LEU 27 HB2 0.09 0.10 0.10 -0.04 1.64 1.89 2wmyB1 LEU 27 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2wmyB1 LEU 27 HG 0.22 0.01 0.05 -0.04 1.64 1.88 2wmyB1 LEU 27 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 2wmyB1 LEU 27 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2wmyB1 ARG 28 H 0.06 0.46 -0.24 -0.55 8.46 8.18 2wmyB1 ARG 28 HA 0.05 0.13 0.34 -0.75 4.34 4.11 2wmyB1 ARG 28 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 2wmyB1 ARG 28 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.73 2wmyB1 ARG 28 HG2 0.05 0.04 0.07 -0.04 1.67 1.79 2wmyB1 ARG 28 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 2wmyB1 ARG 28 HD2 0.04 -0.08 -0.09 -0.04 3.22 3.05 2wmyB1 ARG 28 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 2wmyB1 ARG 29 H 0.05 0.43 -0.23 -0.55 8.46 8.15 2wmyB1 ARG 29 HA 0.04 0.00 0.48 -0.75 4.34 4.10 2wmyB1 ARG 29 HB2 0.05 0.00 0.19 -0.04 1.90 2.10 2wmyB1 ARG 29 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 2wmyB1 ARG 29 HG2 0.04 -0.04 0.07 -0.04 1.67 1.69 2wmyB1 ARG 29 HG3 0.04 0.00 0.07 -0.04 1.67 1.74 2wmyB1 ARG 29 HD2 0.06 0.00 0.04 -0.04 3.22 3.28 2wmyB1 ARG 29 HD3 0.05 0.00 0.04 -0.04 3.22 3.26 2wmyB1 LEU 30 H 0.05 0.34 -0.24 -0.55 8.37 7.98 2wmyB1 LEU 30 HA 0.03 0.03 0.46 -0.75 4.35 4.13 2wmyB1 LEU 30 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 2wmyB1 LEU 30 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 2wmyB1 LEU 30 HG 0.05 0.02 -0.02 -0.04 1.64 1.64 2wmyB1 LEU 30 HD13 0.06 -0.01 -0.28 -0.04 0.93 0.66 2wmyB1 LEU 30 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2wmyB1 LEU 31 H 0.04 0.47 -0.28 -0.55 8.37 8.06 2wmyB1 LEU 31 HA 0.03 0.16 0.92 -0.75 4.35 4.71 2wmyB1 LEU 31 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 2wmyB1 LEU 31 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 2wmyB1 LEU 31 HG 0.05 -0.10 -0.45 -0.04 1.64 1.10 2wmyB1 LEU 31 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2wmyB1 LEU 31 HD23 0.05 0.05 0.03 -0.04 0.89 0.98 2wmyB1 PRO 32 HA 0.03 0.16 0.32 -0.51 4.44 4.44 2wmyB1 PRO 32 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.20 2wmyB1 PRO 32 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 2wmyB1 PRO 32 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 2wmyB1 PRO 32 HG3 0.03 0.17 0.05 -0.04 2.03 2.23 2wmyB1 PRO 32 HD2 0.03 0.03 0.08 -0.04 3.68 3.77 2wmyB1 PRO 32 HD3 0.03 0.27 -0.53 -0.04 3.65 3.38 2wmyB1 SER 33 H 0.03 0.09 -0.40 -0.55 8.46 7.63 2wmyB1 SER 33 HA 0.02 0.12 0.59 -0.75 4.49 4.46 2wmyB1 SER 33 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 2wmyB1 SER 33 HB3 0.02 -0.05 0.03 -0.04 3.93 3.90 2wmyB1 LYS 34 H 0.04 0.43 -0.13 -0.55 8.42 8.20 2wmyB1 LYS 34 HA 0.03 0.18 0.92 -0.75 4.32 4.70 2wmyB1 LYS 34 HB2 0.05 0.03 0.00 -0.04 1.87 1.91 2wmyB1 LYS 34 HB3 0.05 0.07 -0.04 -0.04 1.79 1.83 2wmyB1 LYS 34 HG2 0.05 0.04 0.01 -0.04 1.46 1.51 2wmyB1 LYS 34 HG3 0.04 -0.16 -0.12 -0.04 1.46 1.18 2wmyB1 LYS 34 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 2wmyB1 LYS 34 HD3 0.06 -0.04 -0.14 -0.04 1.68 1.52 2wmyB1 LYS 34 HE2 0.07 0.07 0.07 -0.04 2.99 3.17 2wmyB1 LYS 34 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.93 2wmyB1 LYS 35 H 0.04 0.32 0.28 -0.55 8.42 8.50 2wmyB1 LYS 35 HA 0.06 0.11 0.77 -0.75 4.32 4.50 2wmyB1 LYS 35 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 2wmyB1 LYS 35 HB3 0.00 -0.06 0.28 -0.04 1.79 1.97 2wmyB1 LYS 35 HG2 0.13 -0.03 -0.18 -0.04 1.46 1.34 2wmyB1 LYS 35 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2wmyB1 LYS 35 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.53 2wmyB1 LYS 35 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.59 2wmyB1 LYS 35 HE2 -0.25 -0.03 0.08 -0.04 2.99 2.75 2wmyB1 LYS 35 HE3 -0.65 -0.05 -0.02 -0.04 2.99 2.23 2wmyB1 ILE 36 H 0.08 0.30 0.19 -0.55 8.25 8.27 2wmyB1 ILE 36 HA 0.12 0.31 1.12 -0.75 4.18 4.98 2wmyB1 ILE 36 HB 0.06 0.02 0.08 -0.04 1.89 2.01 2wmyB1 ILE 36 HG12 0.05 -0.04 -0.19 -0.04 1.49 1.28 2wmyB1 ILE 36 HG13 0.06 0.03 -0.52 -0.04 1.21 0.75 2wmyB1 ILE 36 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.81 2wmyB1 ILE 36 HD13 0.04 -0.00 -0.23 -0.04 0.88 0.65 2wmyB1 ASN 37 H -0.01 0.63 0.42 -0.55 8.53 9.03 2wmyB1 ASN 37 HA 0.04 0.14 0.77 -0.75 4.76 4.96 2wmyB1 ASN 37 HB2 0.05 0.03 -0.08 -0.04 2.88 2.85 2wmyB1 ASN 37 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 2wmyB1 ASN 37 HD21 0.13 0.01 -0.12 -0.04 7.03 7.01 2wmyB1 ASN 37 HD22 0.33 0.01 -0.25 -0.04 7.74 7.79 2wmyB1 SER 38 H -0.00 0.26 0.21 -0.55 8.46 8.37 2wmyB1 SER 38 HA -0.08 0.29 1.11 -0.75 4.49 5.05 2wmyB1 SER 38 HB2 -0.03 -0.15 -0.05 -0.04 3.95 3.68 2wmyB1 SER 38 HB3 -0.03 0.08 -0.27 -0.04 3.93 3.67 2wmyB1 ALA 39 H -0.05 0.58 0.42 -0.55 8.40 8.80 2wmyB1 ALA 39 HA 0.01 0.15 0.56 -0.75 4.34 4.30 2wmyB1 ALA 39 HB3 0.07 0.03 -0.25 -0.04 1.41 1.23 2wmyB1 GLY 40 H 0.01 0.71 0.34 -0.55 8.43 8.94 2wmyB1 GLY 40 HA2 -0.14 0.22 0.84 -0.51 4.01 4.42 2wmyB1 GLY 40 HA3 -0.06 -0.03 -0.06 -0.51 4.01 3.34 2wmyB1 VAL 41 H -0.19 0.43 0.41 -0.55 8.24 8.34 2wmyB1 VAL 41 HA 0.05 0.18 0.78 -0.75 4.13 4.38 2wmyB1 VAL 41 HB -0.01 0.07 0.15 -0.04 2.12 2.29 2wmyB1 VAL 41 HG13 -0.29 0.02 -0.05 -0.04 0.97 0.62 2wmyB1 VAL 41 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.82 2wmyB1 GLY 42 H -0.05 0.47 -0.06 -0.55 8.43 8.25 2wmyB1 GLY 42 HA2 -0.01 0.22 0.62 -0.51 4.01 4.33 2wmyB1 GLY 42 HA3 -0.01 -0.10 0.31 -0.51 4.01 3.70 2wmyB1 ALA 43 H -0.02 0.19 -0.21 -0.55 8.40 7.81 2wmyB1 ALA 43 HA -0.07 -0.05 0.07 -0.75 4.34 3.55 2wmyB1 ALA 43 HB3 -0.03 -0.02 -0.21 -0.04 1.41 1.11 2wmyB1 LEU 44 H -0.11 0.44 0.16 -0.55 8.37 8.32 2wmyB1 LEU 44 HA -0.25 0.16 0.82 -0.75 4.35 4.32 2wmyB1 LEU 44 HB2 -0.18 -0.01 0.18 -0.04 1.64 1.58 2wmyB1 LEU 44 HB3 -0.77 0.04 0.08 -0.04 1.64 0.94 2wmyB1 LEU 44 HG -0.17 -0.07 0.05 -0.04 1.64 1.40 2wmyB1 LEU 44 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 2wmyB1 LEU 44 HD23 -0.16 0.05 -0.05 -0.04 0.89 0.69 2wmyB1 VAL 45 H -0.10 0.27 -0.06 -0.55 8.24 7.79 2wmyB1 VAL 45 HA -0.03 0.11 0.00 -0.75 4.13 3.46 2wmyB1 VAL 45 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2wmyB1 VAL 45 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.87 2wmyB1 VAL 45 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 2wmyB1 ASP 46 H -0.01 0.61 0.30 -0.55 8.40 8.76 2wmyB1 ASP 46 HA -0.00 0.03 0.35 -0.75 4.63 4.25 2wmyB1 ASP 46 HB2 0.08 0.29 0.28 -0.04 2.71 3.31 2wmyB1 ASP 46 HB3 0.02 -0.04 0.20 -0.04 2.70 2.84 2wmyB1 HIS 47 H 0.18 0.37 -0.21 -0.55 8.41 8.20 2wmyB1 HIS 47 HA -0.00 0.08 0.65 -0.75 4.63 4.61 2wmyB1 HIS 47 HB2 -0.00 0.19 0.12 -0.04 3.26 3.52 2wmyB1 HIS 47 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 2wmyB1 HIS 47 HD2 -0.00 0.17 -0.38 -0.04 6.97 6.72 2wmyB1 HIS 47 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2wmyB1 THR 48 H 0.01 0.06 0.15 -0.55 8.28 7.96 2wmyB1 THR 48 HA 0.06 0.25 0.52 -0.75 4.39 4.48 2wmyB1 THR 48 HB 0.06 -0.07 0.16 -0.04 4.32 4.43 2wmyB1 THR 48 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 2wmyB1 ALA 49 H 0.18 0.12 0.09 -0.55 8.40 8.24 2wmyB1 ALA 49 HA 0.13 0.03 0.57 -0.75 4.34 4.32 2wmyB1 ALA 49 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2wmyB1 ASP 50 H 0.07 0.56 0.28 -0.55 8.40 8.77 2wmyB1 ASP 50 HA 0.10 0.14 0.45 -0.75 4.63 4.56 2wmyB1 ASP 50 HB2 0.16 0.03 0.04 -0.04 2.71 2.89 2wmyB1 ASP 50 HB3 0.14 -0.09 0.11 -0.04 2.70 2.82 2wmyB1 GLU 51 H 0.03 0.20 0.18 -0.55 8.60 8.47 2wmyB1 GLU 51 HA -0.02 0.15 0.38 -0.75 4.29 4.04 2wmyB1 GLU 51 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.13 2wmyB1 GLU 51 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.94 2wmyB1 GLU 51 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 2wmyB1 GLU 51 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 2wmyB1 SER 52 H -0.14 0.08 -0.13 -0.55 8.46 7.73 2wmyB1 SER 52 HA -0.34 0.12 0.43 -0.75 4.49 3.95 2wmyB1 SER 52 HB2 -0.70 -0.09 0.01 -0.04 3.95 3.12 2wmyB1 SER 52 HB3 -1.59 0.05 -0.04 -0.04 3.93 2.31 2wmyB1 ALA 53 H -0.14 0.06 -0.39 -0.55 8.40 7.38 2wmyB1 ALA 53 HA 0.10 0.05 0.44 -0.75 4.34 4.17 2wmyB1 ALA 53 HB3 0.12 0.02 0.16 -0.04 1.41 1.67 2wmyB1 ILE 54 H -0.03 0.62 -0.08 -0.55 8.25 8.21 2wmyB1 ILE 54 HA -0.01 0.01 0.38 -0.75 4.18 3.80 2wmyB1 ILE 54 HB -0.03 0.13 0.11 -0.04 1.89 2.05 2wmyB1 ILE 54 HG12 0.01 -0.07 -0.05 -0.04 1.49 1.34 2wmyB1 ILE 54 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 2wmyB1 ILE 54 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2wmyB1 ILE 54 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2wmyB1 ARG 55 H -0.11 0.44 -0.30 -0.55 8.46 7.94 2wmyB1 ARG 55 HA -0.06 0.04 0.34 -0.75 4.34 3.90 2wmyB1 ARG 55 HB2 -0.10 0.03 0.09 -0.04 1.90 1.88 2wmyB1 ARG 55 HB3 -0.17 0.04 0.16 -0.04 1.80 1.79 2wmyB1 ARG 55 HG2 -0.08 -0.01 -0.16 -0.04 1.67 1.37 2wmyB1 ARG 55 HG3 -0.06 0.01 0.02 -0.04 1.67 1.59 2wmyB1 ARG 55 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 2wmyB1 ARG 55 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.13 2wmyB1 VAL 56 H -0.11 0.48 -0.12 -0.55 8.24 7.95 2wmyB1 VAL 56 HA -0.10 0.03 0.39 -0.75 4.13 3.70 2wmyB1 VAL 56 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 2wmyB1 VAL 56 HG13 0.20 0.05 -0.03 -0.04 0.97 1.14 2wmyB1 VAL 56 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 2wmyB1 ALA 57 H -0.02 0.51 -0.21 -0.55 8.40 8.13 2wmyB1 ALA 57 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2wmyB1 ALA 57 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 2wmyB1 GLU 58 H -0.04 0.75 0.04 -0.55 8.60 8.80 2wmyB1 GLU 58 HA -0.02 0.06 0.32 -0.75 4.29 3.89 2wmyB1 GLU 58 HB2 -0.04 0.03 0.12 -0.04 2.09 2.17 2wmyB1 GLU 58 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2wmyB1 GLU 58 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 2wmyB1 GLU 58 HG3 -0.02 0.25 0.13 -0.04 2.34 2.66 2wmyB1 LYS 59 H -0.09 0.53 -0.20 -0.55 8.42 8.11 2wmyB1 LYS 59 HA -0.06 -0.02 0.43 -0.75 4.32 3.92 2wmyB1 LYS 59 HB2 -0.12 0.08 0.17 -0.04 1.87 1.96 2wmyB1 LYS 59 HB3 -0.11 -0.02 -0.06 -0.04 1.79 1.56 2wmyB1 LYS 59 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.42 2wmyB1 LYS 59 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 2wmyB1 LYS 59 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.54 2wmyB1 LYS 59 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.48 2wmyB1 LYS 59 HE2 -0.08 0.08 -0.05 -0.04 2.99 2.91 2wmyB1 LYS 59 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2wmyB1 ASN 60 H -0.20 0.45 -0.37 -0.55 8.53 7.86 2wmyB1 ASN 60 HA -0.08 0.12 0.76 -0.75 4.76 4.81 2wmyB1 ASN 60 HB2 -0.59 0.08 0.13 -0.04 2.88 2.45 2wmyB1 ASN 60 HB3 -0.05 -0.04 0.16 -0.04 2.79 2.81 2wmyB1 ASN 60 HD21 -0.38 -0.13 -0.03 -0.04 7.03 6.45 2wmyB1 ASN 60 HD22 -0.79 0.44 0.07 -0.04 7.74 7.41 2wmyB1 GLY 61 H -0.04 0.55 -0.44 -0.55 8.43 7.95 2wmyB1 GLY 61 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2wmyB1 GLY 61 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 2wmyB1 LEU 62 H 0.01 0.55 -0.28 -0.55 8.37 8.10 2wmyB1 LEU 62 HA 0.06 0.17 0.81 -0.75 4.35 4.64 2wmyB1 LEU 62 HB2 0.17 0.11 -0.13 -0.04 1.64 1.75 2wmyB1 LEU 62 HB3 0.13 -0.10 -0.03 -0.04 1.64 1.59 2wmyB1 LEU 62 HG 0.08 -0.00 -0.30 -0.04 1.64 1.38 2wmyB1 LEU 62 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 2wmyB1 LEU 62 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 2wmyB1 CYS 63 H 0.04 0.26 0.07 -0.55 8.50 8.32 2wmyB1 CYS 63 HA 0.02 0.11 0.86 -0.75 4.58 4.82 2wmyB1 CYS 63 HB2 0.02 0.07 -0.06 -0.04 2.97 2.96 2wmyB1 CYS 63 HB3 0.03 0.09 0.10 -0.04 2.97 3.14 2wmyB1 LEU 64 H 0.02 0.14 0.10 -0.55 8.37 8.09 2wmyB1 LEU 64 HA 0.02 0.27 0.70 -0.75 4.35 4.58 2wmyB1 LEU 64 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.60 2wmyB1 LEU 64 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 2wmyB1 LEU 64 HG -0.07 -0.04 -0.22 -0.04 1.64 1.27 2wmyB1 LEU 64 HD13 0.03 0.06 -0.39 -0.04 0.93 0.59 2wmyB1 LEU 64 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 2wmyB1 LYS 65 H 0.03 0.04 -0.14 -0.55 8.42 7.80 2wmyB1 LYS 65 HA 0.04 -0.01 0.39 -0.75 4.32 3.99 2wmyB1 LYS 65 HB2 0.02 0.04 0.05 -0.04 1.87 1.95 2wmyB1 LYS 65 HB3 0.02 0.06 0.01 -0.04 1.79 1.85 2wmyB1 LYS 65 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2wmyB1 LYS 65 HG3 0.02 -0.10 0.04 -0.04 1.46 1.38 2wmyB1 LYS 65 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2wmyB1 LYS 65 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2wmyB1 LYS 65 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2wmyB1 LYS 65 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2wmyB1 GLY 66 H 0.04 0.10 0.19 -0.55 8.43 8.21 2wmyB1 GLY 66 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2wmyB1 GLY 66 HA3 0.04 0.15 0.51 -0.51 4.01 4.19 2wmyB1 HIS 67 H 0.14 0.13 -0.22 -0.55 8.41 7.92 2wmyB1 HIS 67 HA 0.01 0.13 0.51 -0.75 4.63 4.52 2wmyB1 HIS 67 HB2 0.01 0.12 0.03 -0.04 3.26 3.39 2wmyB1 HIS 67 HB3 0.01 -0.14 0.10 -0.04 3.20 3.13 2wmyB1 HIS 67 HD2 0.01 -0.12 -0.27 -0.04 6.97 6.56 2wmyB1 HIS 67 HE1 -0.02 -0.06 -0.17 -0.04 7.75 7.46 2wmyB1 ARG 68 H -0.74 0.22 0.11 -0.55 8.46 7.49 2wmyB1 ARG 68 HA -0.20 0.18 0.64 -0.75 4.34 4.22 2wmyB1 ARG 68 HB2 -0.09 0.08 -0.20 -0.04 1.90 1.66 2wmyB1 ARG 68 HB3 -0.14 -0.01 0.04 -0.04 1.80 1.65 2wmyB1 ARG 68 HG2 -0.09 0.06 -0.26 -0.04 1.67 1.34 2wmyB1 ARG 68 HG3 -0.05 0.00 -0.01 -0.04 1.67 1.57 2wmyB1 ARG 68 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2wmyB1 ARG 68 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2wmyB1 GLY 69 H -0.10 0.57 0.14 -0.55 8.43 8.49 2wmyB1 GLY 69 HA2 -0.06 0.08 0.40 -0.51 4.01 3.92 2wmyB1 GLY 69 HA3 -0.03 0.24 0.36 -0.51 4.01 4.07 2wmyB1 THR 70 H -0.02 0.11 0.20 -0.55 8.28 8.02 2wmyB1 THR 70 HA -0.03 0.16 1.05 -0.75 4.39 4.81 2wmyB1 THR 70 HB -0.01 0.07 0.21 -0.04 4.32 4.54 2wmyB1 THR 70 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2wmyB1 LYS 71 H -0.02 0.18 0.14 -0.55 8.42 8.17 2wmyB1 LYS 71 HA 0.01 0.07 0.60 -0.75 4.32 4.25 2wmyB1 LYS 71 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2wmyB1 LYS 71 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 2wmyB1 LYS 71 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 2wmyB1 LYS 71 HG3 0.00 0.16 -0.48 -0.04 1.46 1.09 2wmyB1 LYS 71 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2wmyB1 LYS 71 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 2wmyB1 LYS 71 HE2 0.06 0.11 0.16 -0.04 2.99 3.27 2wmyB1 LYS 71 HE3 0.02 -0.02 0.22 -0.04 2.99 3.18 2wmyB1 PHE 72 H 0.13 0.60 0.29 -0.55 8.34 8.81 2wmyB1 PHE 72 HA -0.05 0.06 0.58 -0.75 4.62 4.47 2wmyB1 PHE 72 HB2 -0.08 -0.10 -0.20 -0.04 3.15 2.73 2wmyB1 PHE 72 HB3 -0.06 -0.00 -0.08 -0.04 3.06 2.87 2wmyB1 PHE 72 HD2 -0.06 -0.02 -0.21 -0.04 7.28 6.95 2wmyB1 PHE 72 HE2 -0.03 0.02 -0.17 -0.04 7.38 7.16 2wmyB1 PHE 72 HZ -0.01 0.03 -0.14 -0.04 7.32 7.15 2wmyB1 THR 73 H -0.55 0.15 0.17 -0.55 8.28 7.51 2wmyB1 THR 73 HA -0.30 0.30 0.82 -0.75 4.39 4.45 2wmyB1 THR 73 HB -0.15 -0.08 0.17 -0.04 4.32 4.22 2wmyB1 THR 73 HG23 -0.09 0.07 -0.19 -0.04 1.22 0.97 2wmyB1 SER 74 H -0.18 0.25 0.14 -0.55 8.46 8.13 2wmyB1 SER 74 HA -0.20 0.12 0.56 -0.75 4.49 4.22 2wmyB1 SER 74 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.99 2wmyB1 SER 74 HB3 -0.06 0.29 0.21 -0.04 3.93 4.33 2wmyB1 ALA 75 H -0.12 0.07 -0.03 -0.55 8.40 7.78 2wmyB1 ALA 75 HA -0.05 0.14 0.39 -0.75 4.34 4.07 2wmyB1 ALA 75 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 2wmyB1 LEU 76 H -0.16 -0.02 -0.36 -0.55 8.37 7.28 2wmyB1 LEU 76 HA 0.02 0.13 0.42 -0.75 4.35 4.16 2wmyB1 LEU 76 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.57 2wmyB1 LEU 76 HB3 -0.23 -0.06 0.06 -0.04 1.64 1.37 2wmyB1 LEU 76 HG 0.02 0.04 -0.33 -0.04 1.64 1.33 2wmyB1 LEU 76 HD13 0.13 0.01 -0.04 -0.04 0.93 0.99 2wmyB1 LEU 76 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2wmyB1 ALA 77 H -0.21 0.28 -0.30 -0.55 8.40 7.63 2wmyB1 ALA 77 HA 0.14 0.03 0.25 -0.75 4.34 4.01 2wmyB1 ALA 77 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 2wmyB1 ARG 78 H 0.00 0.26 -0.49 -0.55 8.46 7.69 2wmyB1 ARG 78 HA 0.03 0.07 0.33 -0.75 4.34 4.03 2wmyB1 ARG 78 HB2 -0.01 0.13 0.03 -0.04 1.90 2.01 2wmyB1 ARG 78 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 2wmyB1 ARG 78 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.56 2wmyB1 ARG 78 HG3 -0.02 0.24 0.05 -0.04 1.67 1.91 2wmyB1 ARG 78 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2wmyB1 ARG 78 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 2wmyB1 GLN 79 H 0.08 0.37 -0.49 -0.55 8.47 7.88 2wmyB1 GLN 79 HA -0.10 0.17 0.70 -0.75 4.36 4.37 2wmyB1 GLN 79 HB2 -0.30 -0.04 0.15 -0.04 2.15 1.91 2wmyB1 GLN 79 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 2wmyB1 GLN 79 HG2 0.09 0.35 0.10 -0.04 2.40 2.89 2wmyB1 GLN 79 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.22 2wmyB1 GLN 79 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 2wmyB1 GLN 79 HE22 0.14 -0.00 -0.02 -0.04 7.69 7.77 2wmyB1 TYR 80 H 0.13 0.49 -0.47 -0.55 8.29 7.89 2wmyB1 TYR 80 HA 0.02 0.08 0.82 -0.75 4.56 4.72 2wmyB1 TYR 80 HB2 0.04 0.05 -0.10 -0.04 3.06 3.01 2wmyB1 TYR 80 HB3 0.03 -0.02 -0.20 -0.04 2.98 2.75 2wmyB1 TYR 80 HD2 0.01 0.04 -0.30 -0.04 7.15 6.86 2wmyB1 TYR 80 HE2 0.01 0.00 -0.18 -0.04 6.85 6.64 2wmyB1 ASP 81 H 0.13 0.15 0.20 -0.55 8.40 8.33 2wmyB1 ASP 81 HA 0.09 0.13 0.58 -0.75 4.63 4.68 2wmyB1 ASP 81 HB2 0.18 -0.02 0.25 -0.04 2.71 3.08 2wmyB1 ASP 81 HB3 0.05 0.10 0.19 -0.04 2.70 3.00 2wmyB1 LEU 82 H 0.16 0.27 0.13 -0.55 8.37 8.38 2wmyB1 LEU 82 HA 0.06 0.34 1.00 -0.75 4.35 5.00 2wmyB1 LEU 82 HB2 0.01 0.02 -0.12 -0.04 1.64 1.51 2wmyB1 LEU 82 HB3 -0.07 -0.03 0.08 -0.04 1.64 1.58 2wmyB1 LEU 82 HG -0.37 -0.07 -0.38 -0.04 1.64 0.77 2wmyB1 LEU 82 HD13 -0.44 0.05 -0.01 -0.04 0.93 0.49 2wmyB1 LEU 82 HD23 -0.81 -0.02 -0.13 -0.04 0.89 -0.11 2wmyB1 LEU 83 H -0.05 0.75 0.33 -0.55 8.37 8.86 2wmyB1 LEU 83 HA -0.08 0.22 1.05 -0.75 4.35 4.79 2wmyB1 LEU 83 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 2wmyB1 LEU 83 HB3 -0.08 -0.12 -0.06 -0.04 1.64 1.34 2wmyB1 LEU 83 HG 0.04 -0.03 -0.06 -0.04 1.64 1.55 2wmyB1 LEU 83 HD13 0.10 0.05 -0.40 -0.04 0.93 0.64 2wmyB1 LEU 83 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.81 2wmyB1 LEU 84 H -0.11 0.62 0.25 -0.55 8.37 8.59 2wmyB1 LEU 84 HA -0.11 0.46 0.94 -0.75 4.35 4.89 2wmyB1 LEU 84 HB2 0.02 -0.08 0.09 -0.04 1.64 1.64 2wmyB1 LEU 84 HB3 0.02 -0.08 -0.07 -0.04 1.64 1.47 2wmyB1 LEU 84 HG -0.47 -0.01 -0.40 -0.04 1.64 0.71 2wmyB1 LEU 84 HD13 -1.01 0.01 -0.11 -0.04 0.93 -0.22 2wmyB1 LEU 84 HD23 -0.81 0.08 -0.22 -0.04 0.89 -0.10 2wmyB1 VAL 85 H -0.03 0.60 0.27 -0.55 8.24 8.54 2wmyB1 VAL 85 HA -0.07 0.29 1.00 -0.75 4.13 4.59 2wmyB1 VAL 85 HB 0.05 -0.17 0.07 -0.04 2.12 2.02 2wmyB1 VAL 85 HG13 -0.15 0.04 -0.20 -0.04 0.97 0.62 2wmyB1 VAL 85 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 2wmyB1 MET 86 H 0.15 0.27 0.36 -0.55 8.47 8.70 2wmyB1 MET 86 HA 0.05 0.11 0.64 -0.75 4.52 4.56 2wmyB1 MET 86 HB2 0.20 -0.13 0.26 -0.04 2.15 2.44 2wmyB1 MET 86 HB3 0.01 0.18 0.15 -0.04 2.03 2.33 2wmyB1 MET 86 HG2 -0.09 0.23 0.15 -0.04 2.63 2.88 2wmyB1 MET 86 HG3 -0.07 -0.19 0.09 -0.04 2.56 2.35 2wmyB1 MET 86 HE3 -0.63 0.02 -0.24 -0.04 2.10 1.21 2wmyB1 GLU 87 H 0.19 0.09 0.07 -0.55 8.60 8.41 2wmyB1 GLU 87 HA -0.13 0.26 0.97 -0.75 4.29 4.64 2wmyB1 GLU 87 HB2 -0.83 -0.08 0.02 -0.04 2.09 1.16 2wmyB1 GLU 87 HB3 -0.21 -0.02 0.07 -0.04 1.99 1.79 2wmyB1 GLU 87 HG2 -0.12 0.17 -0.16 -0.04 2.34 2.19 2wmyB1 GLU 87 HG3 -0.20 -0.10 -0.14 -0.04 2.34 1.86 2wmyB1 TYR 88 H 0.04 0.22 0.14 -0.55 8.29 8.14 2wmyB1 TYR 88 HA -0.02 0.16 0.44 -0.75 4.56 4.37 2wmyB1 TYR 88 HB2 -0.05 -0.04 0.14 -0.04 3.06 3.07 2wmyB1 TYR 88 HB3 -0.03 0.09 0.00 -0.04 2.98 3.00 2wmyB1 TYR 88 HD2 -0.03 -0.02 0.06 -0.04 7.15 7.12 2wmyB1 TYR 88 HE2 -0.02 0.01 0.02 -0.04 6.85 6.82 2wmyB1 SER 89 H -0.01 0.09 -0.13 -0.55 8.46 7.86 2wmyB1 SER 89 HA 0.01 0.13 0.35 -0.75 4.49 4.23 2wmyB1 SER 89 HB2 -0.03 0.07 0.01 -0.04 3.95 3.95 2wmyB1 SER 89 HB3 -0.03 0.07 0.07 -0.04 3.93 4.01 2wmyB1 HIS 90 H -0.14 0.17 -0.62 -0.55 8.41 7.28 2wmyB1 HIS 90 HA -0.06 0.05 0.40 -0.75 4.63 4.27 2wmyB1 HIS 90 HB2 -0.09 0.27 0.09 -0.04 3.26 3.50 2wmyB1 HIS 90 HB3 -0.13 0.06 -0.04 -0.04 3.20 3.04 2wmyB1 HIS 90 HD2 -0.06 0.10 -0.11 -0.04 6.97 6.85 2wmyB1 HIS 90 HE1 -0.07 -0.06 0.08 -0.04 7.75 7.65 2wmyB1 LEU 91 H 0.03 0.39 -0.22 -0.55 8.37 8.03 2wmyB1 LEU 91 HA -0.01 0.05 0.31 -0.75 4.35 3.95 2wmyB1 LEU 91 HB2 0.05 0.05 0.13 -0.04 1.64 1.82 2wmyB1 LEU 91 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 2wmyB1 LEU 91 HG -0.00 -0.05 0.09 -0.04 1.64 1.64 2wmyB1 LEU 91 HD13 0.10 0.00 0.03 -0.04 0.93 1.02 2wmyB1 LEU 91 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.69 2wmyB1 GLU 92 H 0.03 0.22 -0.19 -0.55 8.60 8.11 2wmyB1 GLU 92 HA 0.02 0.06 0.35 -0.75 4.29 3.96 2wmyB1 GLU 92 HB2 0.02 0.09 0.12 -0.04 2.09 2.29 2wmyB1 GLU 92 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 2wmyB1 GLU 92 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2wmyB1 GLU 92 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 2wmyB1 GLN 93 H 0.02 0.30 -0.24 -0.55 8.47 8.00 2wmyB1 GLN 93 HA 0.03 0.04 0.35 -0.75 4.36 4.02 2wmyB1 GLN 93 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 2wmyB1 GLN 93 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2wmyB1 GLN 93 HG2 0.03 -0.01 0.01 -0.04 2.40 2.40 2wmyB1 GLN 93 HG3 0.05 0.27 0.11 -0.04 2.39 2.78 2wmyB1 GLN 93 HE21 0.14 -0.09 -0.11 -0.04 6.97 6.87 2wmyB1 GLN 93 HE22 0.09 0.03 -0.32 -0.04 7.69 7.45 2wmyB1 ILE 94 H -0.04 0.48 -0.35 -0.55 8.25 7.79 2wmyB1 ILE 94 HA -0.02 -0.00 0.48 -0.75 4.18 3.89 2wmyB1 ILE 94 HB -0.03 0.25 0.19 -0.04 1.89 2.26 2wmyB1 ILE 94 HG12 -0.18 0.24 -0.06 -0.04 1.49 1.45 2wmyB1 ILE 94 HG13 -0.17 -0.03 -0.12 -0.04 1.21 0.84 2wmyB1 ILE 94 HG23 0.04 0.01 -0.28 -0.04 0.93 0.65 2wmyB1 ILE 94 HD13 -0.74 -0.03 -0.14 -0.04 0.88 -0.07 2wmyB1 SER 95 H 0.02 0.53 0.05 -0.55 8.46 8.51 2wmyB1 SER 95 HA 0.05 -0.01 0.17 -0.75 4.49 3.95 2wmyB1 SER 95 HB2 0.03 -0.01 0.05 -0.04 3.95 3.97 2wmyB1 SER 95 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 2wmyB1 ARG 96 H 0.04 0.44 -0.52 -0.55 8.46 7.87 2wmyB1 ARG 96 HA 0.03 0.06 0.56 -0.75 4.34 4.24 2wmyB1 ARG 96 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 2wmyB1 ARG 96 HB3 0.04 -0.04 -0.05 -0.04 1.80 1.71 2wmyB1 ARG 96 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2wmyB1 ARG 96 HG3 0.02 0.05 -0.07 -0.04 1.67 1.64 2wmyB1 ARG 96 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 2wmyB1 ARG 96 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 2wmyB1 ILE 97 H 0.09 0.46 -0.07 -0.55 8.25 8.19 2wmyB1 ILE 97 HA 0.07 0.07 0.64 -0.75 4.18 4.19 2wmyB1 ILE 97 HB 0.29 0.09 0.16 -0.04 1.89 2.39 2wmyB1 ILE 97 HG12 0.08 -0.05 0.05 -0.04 1.49 1.53 2wmyB1 ILE 97 HG13 0.08 -0.03 0.03 -0.04 1.21 1.25 2wmyB1 ILE 97 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 2wmyB1 ILE 97 HD13 0.14 -0.00 0.04 -0.04 0.88 1.01 2wmyB1 ALA 98 H 0.14 1.10 -0.03 -0.55 8.40 9.06 2wmyB1 ALA 98 HA 0.05 0.12 0.77 -0.75 4.34 4.52 2wmyB1 ALA 98 HB3 0.15 -0.02 -0.06 -0.04 1.41 1.44 2wmyB1 PRO 99 HA 0.04 0.02 0.45 -0.51 4.44 4.45 2wmyB1 PRO 99 HB2 0.03 -0.04 0.05 -0.04 2.28 2.27 2wmyB1 PRO 99 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2wmyB1 PRO 99 HG2 0.02 -0.03 0.04 -0.04 2.03 2.03 2wmyB1 PRO 99 HG3 0.03 0.31 0.12 -0.04 2.03 2.45 2wmyB1 PRO 99 HD2 0.03 0.04 0.01 -0.04 3.68 3.72 2wmyB1 PRO 99 HD3 0.05 0.20 -0.59 -0.04 3.65 3.27 2wmyB1 GLU 100 H 0.04 0.13 -0.28 -0.55 8.60 7.94 2wmyB1 GLU 100 HA 0.03 0.08 0.31 -0.75 4.29 3.96 2wmyB1 GLU 100 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2wmyB1 GLU 100 HB3 0.02 -0.02 0.05 -0.04 1.99 2.01 2wmyB1 GLU 100 HG2 0.03 0.08 -0.29 -0.04 2.34 2.12 2wmyB1 GLU 100 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 2wmyB1 ALA 101 H 0.07 0.54 -0.47 -0.55 8.40 7.99 2wmyB1 ALA 101 HA 0.07 0.22 0.68 -0.75 4.34 4.56 2wmyB1 ALA 101 HB3 0.13 0.02 -0.05 -0.04 1.41 1.47 2wmyB1 ARG 102 H 0.05 0.42 -0.19 -0.55 8.46 8.19 2wmyB1 ARG 102 HA 0.03 -0.03 0.25 -0.75 4.34 3.84 2wmyB1 ARG 102 HB2 0.03 -0.05 0.10 -0.04 1.90 1.95 2wmyB1 ARG 102 HB3 0.03 0.11 0.12 -0.04 1.80 2.03 2wmyB1 ARG 102 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2wmyB1 ARG 102 HG3 0.02 0.04 -0.21 -0.04 1.67 1.49 2wmyB1 ARG 102 HD2 0.01 0.00 0.11 -0.04 3.22 3.31 2wmyB1 ARG 102 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2wmyB1 GLY 103 H 0.04 0.17 -0.36 -0.55 8.43 7.73 2wmyB1 GLY 103 HA2 0.03 0.04 0.37 -0.51 4.01 3.95 2wmyB1 GLY 103 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 2wmyB1 LYS 104 H 0.05 0.44 -0.40 -0.55 8.42 7.95 2wmyB1 LYS 104 HA 0.08 0.19 0.89 -0.75 4.32 4.73 2wmyB1 LYS 104 HB2 0.14 0.17 0.29 -0.04 1.87 2.43 2wmyB1 LYS 104 HB3 0.11 -0.03 0.04 -0.04 1.79 1.86 2wmyB1 LYS 104 HG2 0.07 -0.08 0.04 -0.04 1.46 1.45 2wmyB1 LYS 104 HG3 0.07 -0.04 -0.11 -0.04 1.46 1.34 2wmyB1 LYS 104 HD2 0.11 0.03 -0.20 -0.04 1.69 1.59 2wmyB1 LYS 104 HD3 0.08 -0.02 0.04 -0.04 1.68 1.74 2wmyB1 LYS 104 HE2 0.07 -0.07 -0.04 -0.04 2.99 2.91 2wmyB1 LYS 104 HE3 0.10 -0.14 -0.08 -0.04 2.99 2.83 2wmyB1 THR 105 H 0.01 0.39 -0.16 -0.55 8.28 7.98 2wmyB1 THR 105 HA -0.05 0.19 1.07 -0.75 4.39 4.85 2wmyB1 THR 105 HB -0.01 0.09 0.13 -0.04 4.32 4.48 2wmyB1 THR 105 HG23 -0.06 -0.06 -0.19 -0.04 1.22 0.86 2wmyB1 MET 106 H -0.10 0.80 0.39 -0.55 8.47 9.01 2wmyB1 MET 106 HA -0.05 0.11 0.65 -0.75 4.52 4.47 2wmyB1 MET 106 HB2 -0.09 0.07 -0.02 -0.04 2.15 2.06 2wmyB1 MET 106 HB3 -0.02 -0.05 0.09 -0.04 2.03 2.02 2wmyB1 MET 106 HG2 -0.13 -0.02 0.08 -0.04 2.63 2.53 2wmyB1 MET 106 HG3 -0.08 0.08 -0.43 -0.04 2.56 2.09 2wmyB1 MET 106 HE3 0.08 0.01 -0.10 -0.04 2.10 2.05 2wmyB1 LEU 107 H -0.01 0.16 0.11 -0.55 8.37 8.09 2wmyB1 LEU 107 HA -0.02 0.11 0.58 -0.75 4.35 4.26 2wmyB1 LEU 107 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 2wmyB1 LEU 107 HB3 -0.08 -0.01 -0.19 -0.04 1.64 1.33 2wmyB1 LEU 107 HG -0.23 0.00 -0.12 -0.04 1.64 1.26 2wmyB1 LEU 107 HD13 -0.72 0.00 -0.09 -0.04 0.93 0.08 2wmyB1 LEU 107 HD23 -0.41 0.00 -0.41 -0.04 0.89 0.04 2wmyB1 PHE 108 H 0.18 0.85 0.25 -0.55 8.34 9.06 2wmyB1 PHE 108 HA 0.10 0.11 0.39 -0.75 4.62 4.47 2wmyB1 PHE 108 HB2 -0.03 -0.01 -0.21 -0.04 3.15 2.87 2wmyB1 PHE 108 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.98 2wmyB1 PHE 108 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.08 2wmyB1 PHE 108 HE2 -0.01 0.08 -0.05 -0.04 7.38 7.36 2wmyB1 PHE 108 HZ 0.02 0.11 0.03 -0.04 7.32 7.43 2wmyB1 GLY 109 H 0.17 0.14 -0.19 -0.55 8.43 8.00 2wmyB1 GLY 109 HA2 0.13 0.09 0.61 -0.51 4.01 4.34 2wmyB1 GLY 109 HA3 0.09 0.25 0.34 -0.51 4.01 4.19 2wmyB1 HIS 110 H 0.13 0.51 -0.62 -0.55 8.41 7.88 2wmyB1 HIS 110 HA -0.26 -0.04 0.24 -0.75 4.63 3.82 2wmyB1 HIS 110 HB2 -0.20 -0.03 0.13 -0.04 3.26 3.11 2wmyB1 HIS 110 HB3 -0.91 0.05 0.05 -0.04 3.20 2.35 2wmyB1 HIS 110 HD2 -0.25 -0.11 0.05 -0.04 6.97 6.61 2wmyB1 HIS 110 HE1 -0.93 0.01 -0.06 -0.04 7.75 6.72 2wmyB1 TRP 111 H -0.34 0.10 -0.25 -0.55 7.97 6.94 2wmyB1 TRP 111 HA -0.28 0.15 0.39 -0.75 4.62 4.11 2wmyB1 TRP 111 HB2 -0.33 -0.02 -0.03 -0.04 3.23 2.81 2wmyB1 TRP 111 HB3 -0.25 0.01 0.07 -0.04 3.23 3.01 2wmyB1 TRP 111 HD1 -1.50 0.03 -0.08 -0.04 7.22 5.63 2wmyB1 TRP 111 HE1 -3.60 0.04 -0.07 -0.04 10.20 6.52 2wmyB1 TRP 111 HE3 -0.18 0.01 -0.04 -0.04 7.59 7.34 2wmyB1 TRP 111 HZ2 -0.49 0.04 -0.05 -0.04 7.44 6.89 2wmyB1 TRP 111 HZ3 -0.05 -0.02 -0.04 -0.04 7.13 6.98 2wmyB1 TRP 111 HH2 -0.10 0.00 -0.04 -0.04 7.19 7.02 2wmyB1 LEU 112 H -0.07 0.29 -0.64 -0.55 8.37 7.41 2wmyB1 LEU 112 HA 0.01 0.07 0.59 -0.75 4.35 4.27 2wmyB1 LEU 112 HB2 -0.01 0.25 -0.21 -0.04 1.64 1.63 2wmyB1 LEU 112 HB3 0.01 -0.16 0.04 -0.04 1.64 1.49 2wmyB1 LEU 112 HG 0.04 -0.11 -0.10 -0.04 1.64 1.43 2wmyB1 LEU 112 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 2wmyB1 LEU 112 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.73 2wmyB1 ASP 113 H -0.00 0.08 0.10 -0.55 8.40 8.03 2wmyB1 ASP 113 HA -0.03 0.12 0.49 -0.75 4.63 4.46 2wmyB1 ASP 113 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 2wmyB1 ASP 113 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.66 2wmyB1 SER 114 H 0.00 0.09 -0.06 -0.55 8.46 7.94 2wmyB1 SER 114 HA 0.02 0.16 0.91 -0.75 4.49 4.83 2wmyB1 SER 114 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 2wmyB1 SER 114 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2wmyB1 LYS 115 H 0.06 0.08 0.05 -0.55 8.42 8.05 2wmyB1 LYS 115 HA -0.04 0.45 0.13 -0.75 4.32 4.11 2wmyB1 LYS 115 HB2 -0.03 -0.14 0.04 -0.04 1.87 1.70 2wmyB1 LYS 115 HB3 -0.17 -0.15 -0.22 -0.04 1.79 1.21 2wmyB1 LYS 115 HG2 -0.21 0.30 -0.00 -0.04 1.46 1.51 2wmyB1 LYS 115 HG3 -0.06 0.04 -0.05 -0.04 1.46 1.35 2wmyB1 LYS 115 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 2wmyB1 LYS 115 HD3 -0.10 -0.16 -0.01 -0.04 1.68 1.37 2wmyB1 LYS 115 HE2 -0.26 -0.10 0.04 -0.04 2.99 2.63 2wmyB1 LYS 115 HE3 -0.87 0.11 0.14 -0.04 2.99 2.33 2wmyB1 GLU 116 H 0.06 -0.02 -0.03 -0.55 8.60 8.07 2wmyB1 GLU 116 HA -0.08 0.20 0.57 -0.75 4.29 4.23 2wmyB1 GLU 116 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 2wmyB1 GLU 116 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 2wmyB1 GLU 116 HG2 -0.08 -0.05 0.13 -0.04 2.34 2.30 2wmyB1 GLU 116 HG3 0.38 0.06 0.09 -0.04 2.34 2.83 2wmyB1 ILE 117 H -0.01 0.42 0.32 -0.55 8.25 8.43 2wmyB1 ILE 117 HA 0.01 0.23 0.85 -0.75 4.18 4.52 2wmyB1 ILE 117 HB -0.02 -0.18 0.23 -0.04 1.89 1.87 2wmyB1 ILE 117 HG12 0.09 0.03 0.09 -0.04 1.49 1.66 2wmyB1 ILE 117 HG13 0.07 -0.06 -0.03 -0.04 1.21 1.15 2wmyB1 ILE 117 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.82 2wmyB1 ILE 117 HD13 0.09 0.05 -0.17 -0.04 0.88 0.81 2wmyB1 PRO 118 HA -0.03 -0.02 0.22 -0.51 4.44 4.10 2wmyB1 PRO 118 HB2 -0.04 0.03 -0.14 -0.04 2.28 2.08 2wmyB1 PRO 118 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 2wmyB1 PRO 118 HG2 -0.01 0.05 0.00 -0.04 2.03 2.03 2wmyB1 PRO 118 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.03 2wmyB1 PRO 118 HD2 -0.02 0.06 0.12 -0.04 3.68 3.80 2wmyB1 PRO 118 HD3 -0.00 0.37 0.21 -0.04 3.65 4.18 2wmyB1 ASP 119 H -0.03 0.13 0.15 -0.55 8.40 8.09 2wmyB1 ASP 119 HA -0.04 0.02 0.64 -0.75 4.63 4.49 2wmyB1 ASP 119 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.80 2wmyB1 ASP 119 HB3 -0.01 0.08 0.20 -0.04 2.70 2.93 2wmyB1 PRO 120 HA -0.26 0.19 0.48 -0.51 4.44 4.34 2wmyB1 PRO 120 HB2 -1.94 -0.03 -0.12 -0.04 2.28 0.15 2wmyB1 PRO 120 HB3 -0.66 0.14 -0.08 -0.04 2.02 1.39 2wmyB1 PRO 120 HG2 -0.27 -0.12 -0.00 -0.04 2.03 1.60 2wmyB1 PRO 120 HG3 -0.27 0.14 0.02 -0.04 2.03 1.89 2wmyB1 PRO 120 HD2 -0.06 -0.14 0.27 -0.04 3.68 3.71 2wmyB1 PRO 120 HD3 -0.11 0.36 0.39 -0.04 3.65 4.26 2wmyB1 TYR 121 H 0.08 0.01 -0.08 -0.55 8.29 7.75 2wmyB1 TYR 121 HA 0.17 -0.06 0.30 -0.75 4.56 4.21 2wmyB1 TYR 121 HB2 0.03 -0.15 0.14 -0.04 3.06 3.04 2wmyB1 TYR 121 HB3 0.02 0.09 0.06 -0.04 2.98 3.11 2wmyB1 TYR 121 HD2 0.09 -0.03 0.02 -0.04 7.15 7.18 2wmyB1 TYR 121 HE2 0.05 0.03 -0.00 -0.04 6.85 6.89 2wmyB1 ARG 122 H 0.08 0.04 0.18 -0.55 8.46 8.21 2wmyB1 ARG 122 HA -0.13 -0.02 0.37 -0.75 4.34 3.80 2wmyB1 ARG 122 HB2 -0.17 0.29 0.14 -0.04 1.90 2.12 2wmyB1 ARG 122 HB3 -0.15 0.01 0.16 -0.04 1.80 1.78 2wmyB1 ARG 122 HG2 -0.47 0.01 0.01 -0.04 1.67 1.17 2wmyB1 ARG 122 HG3 -1.33 -0.18 -0.28 -0.04 1.67 -0.17 2wmyB1 ARG 122 HD2 -0.20 0.02 -0.09 -0.04 3.22 2.91 2wmyB1 ARG 122 HD3 -0.16 0.04 -0.02 -0.04 3.22 3.04 2wmyB1 MET 123 H 0.14 0.51 -0.34 -0.55 8.47 8.23 2wmyB1 MET 123 HA 0.04 0.13 0.54 -0.75 4.52 4.48 2wmyB1 MET 123 HB2 -0.05 0.12 0.07 -0.04 2.15 2.26 2wmyB1 MET 123 HB3 0.02 -0.20 0.14 -0.04 2.03 1.96 2wmyB1 MET 123 HG2 -0.00 -0.01 -0.06 -0.04 2.63 2.51 2wmyB1 MET 123 HG3 -0.02 0.15 -0.24 -0.04 2.56 2.41 2wmyB1 MET 123 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.03 2wmyB1 SER 124 H 0.07 0.10 0.16 -0.55 8.46 8.24 2wmyB1 SER 124 HA 0.08 0.18 0.43 -0.75 4.49 4.43 2wmyB1 SER 124 HB2 0.05 -0.01 0.18 -0.04 3.95 4.13 2wmyB1 SER 124 HB3 0.04 0.14 0.16 -0.04 3.93 4.23 2wmyB1 ASP 125 H 0.06 0.23 0.19 -0.55 8.40 8.33 2wmyB1 ASP 125 HA 0.14 0.11 0.50 -0.75 4.63 4.62 2wmyB1 ASP 125 HB2 0.03 0.00 0.15 -0.04 2.71 2.85 2wmyB1 ASP 125 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 2wmyB1 GLU 126 H 0.06 0.11 -0.09 -0.55 8.60 8.14 2wmyB1 GLU 126 HA 0.06 0.13 0.42 -0.75 4.29 4.15 2wmyB1 GLU 126 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 2wmyB1 GLU 126 HB3 0.03 0.08 -0.01 -0.04 1.99 2.06 2wmyB1 GLU 126 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 2wmyB1 GLU 126 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 2wmyB1 ALA 127 H 0.09 0.10 -0.50 -0.55 8.40 7.55 2wmyB1 ALA 127 HA 0.01 0.11 0.51 -0.75 4.34 4.22 2wmyB1 ALA 127 HB3 -0.00 0.06 0.02 -0.04 1.41 1.45 2wmyB1 PHE 128 H 0.30 0.39 -0.13 -0.55 8.34 8.35 2wmyB1 PHE 128 HA 0.05 -0.01 0.54 -0.75 4.62 4.45 2wmyB1 PHE 128 HB2 0.02 0.06 0.18 -0.04 3.15 3.38 2wmyB1 PHE 128 HB3 0.03 0.02 -0.02 -0.04 3.06 3.06 2wmyB1 PHE 128 HD2 0.04 0.18 -0.16 -0.04 7.28 7.30 2wmyB1 PHE 128 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 2wmyB1 PHE 128 HZ 0.13 -0.17 -0.19 -0.04 7.32 7.05 2wmyB1 ASP 129 H 0.15 0.59 -0.13 -0.55 8.40 8.46 2wmyB1 ASP 129 HA 0.11 0.06 0.40 -0.75 4.63 4.44 2wmyB1 ASP 129 HB2 0.07 0.10 0.14 -0.04 2.71 2.98 2wmyB1 ASP 129 HB3 0.06 0.02 -0.01 -0.04 2.70 2.72 2wmyB1 SER 130 H 0.07 0.37 -0.26 -0.55 8.46 8.09 2wmyB1 SER 130 HA 0.06 0.05 0.40 -0.75 4.49 4.25 2wmyB1 SER 130 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 2wmyB1 SER 130 HB3 0.02 0.06 0.15 -0.04 3.93 4.12 2wmyB1 VAL 131 H 0.02 0.49 -0.19 -0.55 8.24 8.01 2wmyB1 VAL 131 HA -0.00 0.04 0.44 -0.75 4.13 3.86 2wmyB1 VAL 131 HB -0.09 0.04 0.14 -0.04 2.12 2.17 2wmyB1 VAL 131 HG13 -0.06 -0.04 -0.15 -0.04 0.97 0.68 2wmyB1 VAL 131 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 2wmyB1 TYR 132 H 0.20 0.72 -0.11 -0.55 8.29 8.55 2wmyB1 TYR 132 HA 0.04 -0.04 0.39 -0.75 4.56 4.20 2wmyB1 TYR 132 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 2wmyB1 TYR 132 HB3 0.06 0.11 0.14 -0.04 2.98 3.24 2wmyB1 TYR 132 HD2 0.05 -0.04 -0.19 -0.04 7.15 6.93 2wmyB1 TYR 132 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 2wmyB1 GLN 133 H 0.21 0.59 -0.12 -0.55 8.47 8.60 2wmyB1 GLN 133 HA 0.11 0.02 0.39 -0.75 4.36 4.13 2wmyB1 GLN 133 HB2 0.09 0.17 0.18 -0.04 2.15 2.55 2wmyB1 GLN 133 HB3 0.06 -0.03 -0.05 -0.04 2.02 1.96 2wmyB1 GLN 133 HG2 0.13 -0.02 0.06 -0.04 2.40 2.53 2wmyB1 GLN 133 HG3 0.13 0.06 0.05 -0.04 2.39 2.59 2wmyB1 GLN 133 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 2wmyB1 GLN 133 HE22 0.07 0.01 -0.00 -0.04 7.69 7.72 2wmyB1 LEU 134 H 0.03 0.40 -0.28 -0.55 8.37 7.98 2wmyB1 LEU 134 HA 0.03 0.02 0.53 -0.75 4.35 4.18 2wmyB1 LEU 134 HB2 0.02 0.10 0.20 -0.04 1.64 1.91 2wmyB1 LEU 134 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 2wmyB1 LEU 134 HG 0.03 0.25 0.11 -0.04 1.64 1.98 2wmyB1 LEU 134 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2wmyB1 LEU 134 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 2wmyB1 LEU 135 H -0.03 0.61 -0.03 -0.55 8.37 8.37 2wmyB1 LEU 135 HA 0.18 -0.03 0.40 -0.75 4.35 4.14 2wmyB1 LEU 135 HB2 -0.21 0.20 0.15 -0.04 1.64 1.74 2wmyB1 LEU 135 HB3 -0.11 -0.05 -0.06 -0.04 1.64 1.37 2wmyB1 LEU 135 HG -0.07 0.08 0.04 -0.04 1.64 1.65 2wmyB1 LEU 135 HD13 -0.09 -0.05 -0.09 -0.04 0.93 0.66 2wmyB1 LEU 135 HD23 -0.34 -0.04 -0.03 -0.04 0.89 0.44 2wmyB1 GLU 136 H -0.14 0.47 -0.35 -0.55 8.60 8.03 2wmyB1 GLU 136 HA -0.07 0.03 0.41 -0.75 4.29 3.90 2wmyB1 GLU 136 HB2 -0.32 0.02 0.03 -0.04 2.09 1.78 2wmyB1 GLU 136 HB3 -0.03 0.11 0.16 -0.04 1.99 2.19 2wmyB1 GLU 136 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 2wmyB1 GLU 136 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2wmyB1 GLN 137 H 0.02 0.61 0.01 -0.55 8.47 8.56 2wmyB1 GLN 137 HA 0.02 0.02 0.38 -0.75 4.36 4.03 2wmyB1 GLN 137 HB2 0.04 0.08 0.22 -0.04 2.15 2.45 2wmyB1 GLN 137 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 2wmyB1 GLN 137 HG2 0.02 -0.03 0.05 -0.04 2.40 2.39 2wmyB1 GLN 137 HG3 0.03 0.06 0.11 -0.04 2.39 2.54 2wmyB1 GLN 137 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 2wmyB1 GLN 137 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 2wmyB1 ALA 138 H 0.10 0.62 -0.14 -0.55 8.40 8.43 2wmyB1 ALA 138 HA 0.07 -0.01 0.32 -0.75 4.34 3.97 2wmyB1 ALA 138 HB3 0.19 0.07 0.05 -0.04 1.41 1.68 2wmyB1 SER 139 H 0.16 0.54 -0.20 -0.55 8.46 8.42 2wmyB1 SER 139 HA 0.04 0.00 0.42 -0.75 4.49 4.19 2wmyB1 SER 139 HB2 0.10 0.00 0.16 -0.04 3.95 4.17 2wmyB1 SER 139 HB3 0.12 0.00 -0.10 -0.04 3.93 3.90 2wmyB1 LYS 140 H 0.05 0.58 -0.16 -0.55 8.42 8.34 2wmyB1 LYS 140 HA 0.02 0.04 0.40 -0.75 4.32 4.03 2wmyB1 LYS 140 HB2 0.01 0.15 0.16 -0.04 1.87 2.15 2wmyB1 LYS 140 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 2wmyB1 LYS 140 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2wmyB1 LYS 140 HG3 0.03 0.07 0.04 -0.04 1.46 1.56 2wmyB1 LYS 140 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2wmyB1 LYS 140 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2wmyB1 LYS 140 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 2wmyB1 LYS 140 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 2wmyB1 ARG 141 H -0.01 0.45 -0.16 -0.55 8.46 8.18 2wmyB1 ARG 141 HA -0.21 0.04 0.46 -0.75 4.34 3.88 2wmyB1 ARG 141 HB2 -0.06 0.04 0.12 -0.04 1.90 1.96 2wmyB1 ARG 141 HB3 -0.37 -0.03 0.01 -0.04 1.80 1.37 2wmyB1 ARG 141 HG2 -0.12 -0.03 -0.01 -0.04 1.67 1.47 2wmyB1 ARG 141 HG3 -0.04 0.23 0.05 -0.04 1.67 1.87 2wmyB1 ARG 141 HD2 0.03 -0.07 -0.22 -0.04 3.22 2.92 2wmyB1 ARG 141 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.14 2wmyB1 TRP 142 H 0.10 0.64 -0.03 -0.55 7.97 8.13 2wmyB1 TRP 142 HA 0.01 -0.01 0.41 -0.75 4.62 4.28 2wmyB1 TRP 142 HB2 -0.16 0.06 0.18 -0.04 3.23 3.27 2wmyB1 TRP 142 HB3 -0.08 0.00 -0.04 -0.04 3.23 3.07 2wmyB1 TRP 142 HD1 -0.47 0.08 0.04 -0.04 7.22 6.84 2wmyB1 TRP 142 HE1 -0.21 0.09 0.08 -0.04 10.20 10.12 2wmyB1 TRP 142 HE3 0.08 0.00 0.03 -0.04 7.59 7.67 2wmyB1 TRP 142 HZ2 -0.35 -0.04 -0.06 -0.04 7.44 6.95 2wmyB1 TRP 142 HZ3 0.05 0.04 -0.07 -0.04 7.13 7.11 2wmyB1 TRP 142 HH2 -0.18 0.01 -0.07 -0.04 7.19 6.91 2wmyB1 ALA 143 H 0.11 0.57 -0.22 -0.55 8.40 8.31 2wmyB1 ALA 143 HA 0.09 0.02 0.36 -0.75 4.34 4.06 2wmyB1 ALA 143 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2wmyB1 GLU 144 H -0.06 0.53 -0.11 -0.55 8.60 8.40 2wmyB1 GLU 144 HA -0.06 0.01 0.45 -0.75 4.29 3.94 2wmyB1 GLU 144 HB2 -0.10 -0.05 0.11 -0.04 2.09 2.01 2wmyB1 GLU 144 HB3 -0.20 0.11 0.19 -0.04 1.99 2.04 2wmyB1 GLU 144 HG2 -0.22 0.03 -0.31 -0.04 2.34 1.80 2wmyB1 GLU 144 HG3 -0.11 -0.04 0.04 -0.04 2.34 2.19 2wmyB1 LYS 145 H -0.18 0.40 -0.31 -0.55 8.42 7.78 2wmyB1 LYS 145 HA -0.23 -0.00 0.44 -0.75 4.32 3.77 2wmyB1 LYS 145 HB2 -0.58 0.13 0.13 -0.04 1.87 1.50 2wmyB1 LYS 145 HB3 0.05 0.02 -0.04 -0.04 1.79 1.77 2wmyB1 LYS 145 HG2 -0.54 -0.07 -0.03 -0.04 1.46 0.78 2wmyB1 LYS 145 HG3 -0.30 -0.01 0.05 -0.04 1.46 1.15 2wmyB1 LYS 145 HD2 -0.79 0.02 -0.06 -0.04 1.69 0.82 2wmyB1 LYS 145 HD3 -2.38 -0.04 -0.05 -0.04 1.68 -0.83 2wmyB1 LYS 145 HE2 -1.29 -0.03 -0.02 -0.04 2.99 1.60 2wmyB1 LYS 145 HE3 -0.47 0.01 -0.00 -0.04 2.99 2.48 2wmyB1 LEU 146 H 0.09 0.46 -0.22 -0.55 8.37 8.15 2wmyB1 LEU 146 HA 0.13 0.11 0.55 -0.75 4.35 4.38 2wmyB1 LEU 146 HB2 0.12 0.06 0.07 -0.04 1.64 1.85 2wmyB1 LEU 146 HB3 0.12 -0.00 0.05 -0.04 1.64 1.77 2wmyB1 LEU 146 HG 0.39 -0.00 -0.08 -0.04 1.64 1.90 2wmyB1 LEU 146 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2wmyB1 LEU 146 HD23 0.11 0.01 -0.05 -0.04 0.89 0.91