============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 17.761 -62.195 -20.597 -99.200 -91.000 PHE 9 1.000 9.297 -51.752 -21.031 -99.200 -91.000 PHE 11 1.000 7.208 -46.524 -17.976 -99.200 -91.000 HIS 19 0.900 9.057 -49.881 -10.112 -99.200 -91.000 PHE 33 1.000 26.983 -43.570 -19.724 -99.200 -91.000 PHE 37 1.000 16.401 -42.606 -23.317 -99.200 -91.000 TYR 40 0.840 4.349 -38.795 -28.699 -99.200 -91.000 TYR 47 0.840 9.949 -36.073 -18.852 -99.200 -91.000 PHE 50 1.000 19.372 -45.963 -18.041 -99.200 -91.000 TYR 52 0.840 24.162 -47.604 -13.536 -99.200 -91.000 TYR 64 0.840 15.325 -34.711 -13.216 -99.200 -91.000 TYR 71 0.840 16.655 -33.709 -23.917 -99.200 -91.000 TYR 74 0.840 21.483 -34.971 -11.989 -99.200 -91.000 HIS 78 0.900 30.697 -34.178 -8.986 -99.200 -91.000 PHE 88 1.000 5.063 -29.951 -24.130 -99.200 -91.000 HIS 93 0.900 17.507 -42.369 -31.134 -99.200 -91.000 TRP 98 1.040 31.094 -39.252 -18.200 -99.200 -91.000 TRP6 98 1.020 32.020 -40.963 -16.847 -99.200 -91.000 PHE 107 1.000 22.173 -35.356 -22.563 -99.200 -91.000 TRP 108 1.040 25.619 -37.469 -30.288 -99.200 -91.000 TRP6 108 1.020 26.311 -36.888 -32.476 -99.200 -91.000 TYR 123 0.840 32.488 -41.544 -10.047 -99.200 -91.000 PHE 124 1.000 37.890 -45.918 -12.696 -99.200 -91.000 TYR 140 0.840 21.221 -51.626 -5.051 -99.200 -91.000 PHE 144 1.000 10.506 -46.346 -7.462 -99.200 -91.000 PHE 150 1.000 8.518 -41.231 -20.114 -99.200 -91.000 TYR 158 0.840 18.771 -51.086 -29.140 -99.200 -91.000 TRP 160 1.040 25.915 -50.045 -28.128 -99.200 -91.000 TRP6 160 1.020 24.136 -48.518 -28.473 -99.200 -91.000 TYR 173 0.840 17.068 -39.611 -35.735 -99.200 -91.000 TRP 185 1.040 13.035 -51.980 -27.490 -99.200 -91.000 TRP6 185 1.020 12.427 -51.191 -25.351 -99.200 -91.000 TYR 190 0.840 10.181 -56.839 -20.050 -99.200 -91.000 TYR 195 0.840 -2.329 -48.724 -16.333 -99.200 -91.000 TRP 203 1.040 5.391 -43.125 -30.156 -99.200 -91.000 TRP6 203 1.020 7.685 -42.842 -29.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3wG1 HIS 1 HA -0.04 -0.06 0.16 -0.75 4.63 3.93 2a3wG1 HIS 1 HB2 -0.05 0.17 -0.31 -0.04 3.26 3.02 2a3wG1 HIS 1 HB3 -0.08 -0.04 -0.04 -0.04 3.20 3.00 2a3wG1 HIS 1 HD2 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2a3wG1 HIS 1 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2a3wG1 THR 2 H 0.07 0.22 0.01 -0.55 8.28 8.03 2a3wG1 THR 2 HA -0.01 0.07 0.48 -0.75 4.39 4.17 2a3wG1 THR 2 HB 0.18 0.03 0.11 -0.04 4.32 4.60 2a3wG1 THR 2 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.06 2a3wG1 ASP 3 H -0.04 0.16 0.06 -0.55 8.40 8.03 2a3wG1 ASP 3 HA -0.10 0.07 0.72 -0.75 4.63 4.56 2a3wG1 ASP 3 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 2a3wG1 ASP 3 HB3 -0.04 -0.02 0.22 -0.04 2.70 2.82 2a3wG1 LEU 4 H -0.39 0.59 0.32 -0.55 8.37 8.35 2a3wG1 LEU 4 HA -0.31 0.21 0.67 -0.75 4.35 4.17 2a3wG1 LEU 4 HB2 -1.45 0.25 0.19 -0.04 1.64 0.60 2a3wG1 LEU 4 HB3 -1.74 -0.10 0.15 -0.04 1.64 -0.09 2a3wG1 LEU 4 HG -0.94 -0.04 -0.08 -0.04 1.64 0.53 2a3wG1 LEU 4 HD13 -0.32 0.00 -0.20 -0.04 0.93 0.38 2a3wG1 LEU 4 HD23 -1.37 0.00 -0.05 -0.04 0.89 -0.57 2a3wG1 SER 5 H -0.04 0.05 -0.30 -0.55 8.46 7.63 2a3wG1 SER 5 HA 0.26 -0.05 0.42 -0.75 4.49 4.36 2a3wG1 SER 5 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 2a3wG1 SER 5 HB3 0.08 0.04 0.01 -0.04 3.93 4.01 2a3wG1 GLY 6 H 0.14 0.08 0.24 -0.55 8.43 8.34 2a3wG1 GLY 6 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.89 2a3wG1 GLY 6 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2a3wG1 LYS 7 H 0.23 0.38 -0.01 -0.55 8.42 8.47 2a3wG1 LYS 7 HA 0.02 0.14 1.02 -0.75 4.32 4.74 2a3wG1 LYS 7 HB2 -0.06 0.07 -0.03 -0.04 1.87 1.81 2a3wG1 LYS 7 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 2a3wG1 LYS 7 HG2 -0.02 -0.02 -0.28 -0.04 1.46 1.10 2a3wG1 LYS 7 HG3 -0.02 0.15 -0.47 -0.04 1.46 1.08 2a3wG1 LYS 7 HD2 -0.10 0.02 -0.09 -0.04 1.69 1.48 2a3wG1 LYS 7 HD3 -0.08 -0.05 -0.14 -0.04 1.68 1.37 2a3wG1 LYS 7 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.78 2a3wG1 LYS 7 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 2a3wG1 VAL 8 H 0.06 0.72 0.31 -0.55 8.24 8.78 2a3wG1 VAL 8 HA 0.27 0.16 1.01 -0.75 4.13 4.82 2a3wG1 VAL 8 HB 0.32 0.06 -0.07 -0.04 2.12 2.38 2a3wG1 VAL 8 HG13 0.06 -0.05 -0.32 -0.04 0.97 0.61 2a3wG1 VAL 8 HG23 0.21 0.02 -0.23 -0.04 0.95 0.92 2a3wG1 PHE 9 H 0.30 0.70 0.41 -0.55 8.34 9.19 2a3wG1 PHE 9 HA -0.09 0.14 0.81 -0.75 4.62 4.73 2a3wG1 PHE 9 HB2 0.23 -0.02 0.20 -0.04 3.15 3.52 2a3wG1 PHE 9 HB3 -0.48 0.01 -0.08 -0.04 3.06 2.48 2a3wG1 PHE 9 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 2a3wG1 PHE 9 HE2 -0.35 -0.01 -0.11 -0.04 7.38 6.87 2a3wG1 PHE 9 HZ -1.19 0.01 -0.13 -0.04 7.32 5.96 2a3wG1 VAL 10 H -0.02 0.70 0.25 -0.55 8.24 8.61 2a3wG1 VAL 10 HA 0.15 0.24 1.02 -0.75 4.13 4.79 2a3wG1 VAL 10 HB -0.06 -0.05 0.20 -0.04 2.12 2.16 2a3wG1 VAL 10 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 2a3wG1 VAL 10 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 2a3wG1 PHE 11 H 0.33 0.81 0.23 -0.55 8.34 9.16 2a3wG1 PHE 11 HA -0.09 0.22 0.92 -0.75 4.62 4.91 2a3wG1 PHE 11 HB2 -0.00 -0.14 0.24 -0.04 3.15 3.21 2a3wG1 PHE 11 HB3 -0.02 0.14 0.23 -0.04 3.06 3.36 2a3wG1 PHE 11 HD2 0.18 0.11 -0.14 -0.04 7.28 7.38 2a3wG1 PHE 11 HE2 0.04 -0.04 -0.19 -0.04 7.38 7.16 2a3wG1 PHE 11 HZ -0.16 -0.05 -0.19 -0.04 7.32 6.88 2a3wG1 PRO 12 HA -0.07 0.07 0.24 -0.51 4.44 4.17 2a3wG1 PRO 12 HB2 -0.11 0.00 -0.02 -0.04 2.28 2.11 2a3wG1 PRO 12 HB3 -0.12 0.00 0.03 -0.04 2.02 1.90 2a3wG1 PRO 12 HG2 -1.20 -0.01 -0.06 -0.04 2.03 0.72 2a3wG1 PRO 12 HG3 -0.35 0.03 -0.11 -0.04 2.03 1.56 2a3wG1 PRO 12 HD2 -0.47 0.12 0.13 -0.04 3.68 3.42 2a3wG1 PRO 12 HD3 -0.37 0.35 0.33 -0.04 3.65 3.92 2a3wG1 ARG 13 H 0.02 0.28 -0.30 -0.55 8.46 7.91 2a3wG1 ARG 13 HA 0.01 0.08 0.68 -0.75 4.34 4.35 2a3wG1 ARG 13 HB2 0.08 0.04 0.05 -0.04 1.90 2.03 2a3wG1 ARG 13 HB3 0.14 0.08 -0.15 -0.04 1.80 1.82 2a3wG1 ARG 13 HG2 0.45 -0.03 -0.12 -0.04 1.67 1.93 2a3wG1 ARG 13 HG3 0.16 -0.01 -0.14 -0.04 1.67 1.64 2a3wG1 ARG 13 HD2 0.10 0.11 -0.06 -0.04 3.22 3.32 2a3wG1 ARG 13 HD3 0.15 -0.01 -0.04 -0.04 3.22 3.27 2a3wG1 GLU 14 H -0.00 0.10 0.13 -0.55 8.60 8.29 2a3wG1 GLU 14 HA -0.02 0.15 0.61 -0.75 4.29 4.28 2a3wG1 GLU 14 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 2a3wG1 GLU 14 HB3 -0.00 -0.05 0.13 -0.04 1.99 2.03 2a3wG1 GLU 14 HG2 0.01 -0.08 -0.17 -0.04 2.34 2.05 2a3wG1 GLU 14 HG3 -0.01 0.16 0.08 -0.04 2.34 2.53 2a3wG1 SER 15 H 0.01 0.40 0.29 -0.55 8.46 8.62 2a3wG1 SER 15 HA 0.04 0.11 0.47 -0.75 4.49 4.35 2a3wG1 SER 15 HB2 0.06 -0.09 0.22 -0.04 3.95 4.10 2a3wG1 SER 15 HB3 0.07 0.21 -0.17 -0.04 3.93 4.00 2a3wG1 VAL 16 H 0.06 0.18 0.14 -0.55 8.24 8.06 2a3wG1 VAL 16 HA 0.06 0.18 0.64 -0.75 4.13 4.26 2a3wG1 VAL 16 HB 0.06 -0.05 0.01 -0.04 2.12 2.10 2a3wG1 VAL 16 HG13 0.07 0.01 -0.05 -0.04 0.97 0.96 2a3wG1 VAL 16 HG23 0.11 -0.03 -0.10 -0.04 0.95 0.88 2a3wG1 THR 17 H 0.07 -0.05 -0.13 -0.55 8.28 7.62 2a3wG1 THR 17 HA 0.21 0.22 0.63 -0.75 4.39 4.69 2a3wG1 THR 17 HB 0.09 -0.11 0.08 -0.04 4.32 4.34 2a3wG1 THR 17 HG23 0.11 0.01 -0.17 -0.04 1.22 1.13 2a3wG1 ASP 18 H 0.10 -0.07 0.07 -0.55 8.40 7.94 2a3wG1 ASP 18 HA 0.10 0.24 0.48 -0.75 4.63 4.69 2a3wG1 ASP 18 HB2 0.16 0.06 0.13 -0.04 2.71 3.03 2a3wG1 ASP 18 HB3 0.13 0.20 -0.06 -0.04 2.70 2.93 2a3wG1 HIS 19 H -0.07 0.64 0.39 -0.55 8.41 8.82 2a3wG1 HIS 19 HA 0.14 0.13 0.52 -0.75 4.63 4.66 2a3wG1 HIS 19 HB2 -0.21 0.05 0.06 -0.04 3.26 3.12 2a3wG1 HIS 19 HB3 -0.42 0.04 -0.34 -0.04 3.20 2.44 2a3wG1 HIS 19 HD2 0.01 -0.01 -0.30 -0.04 6.97 6.62 2a3wG1 HIS 19 HE1 0.19 -0.07 -0.04 -0.04 7.75 7.79 2a3wG1 VAL 20 H 0.10 0.55 0.29 -0.55 8.24 8.63 2a3wG1 VAL 20 HA -0.20 0.34 1.06 -0.75 4.13 4.58 2a3wG1 VAL 20 HB -0.21 -0.10 0.09 -0.04 2.12 1.87 2a3wG1 VAL 20 HG13 -0.42 0.01 -0.25 -0.04 0.97 0.27 2a3wG1 VAL 20 HG23 -0.84 -0.01 -0.17 -0.04 0.95 -0.11 2a3wG1 ASN 21 H -0.06 0.53 0.28 -0.55 8.53 8.73 2a3wG1 ASN 21 HA 0.02 0.27 0.99 -0.75 4.76 5.28 2a3wG1 ASN 21 HB2 -0.01 -0.09 0.18 -0.04 2.88 2.92 2a3wG1 ASN 21 HB3 -0.01 0.05 0.03 -0.04 2.79 2.82 2a3wG1 ASN 21 HD21 0.15 0.01 -0.04 -0.04 7.03 7.11 2a3wG1 ASN 21 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 2a3wG1 LEU 22 H -0.03 0.76 0.33 -0.55 8.37 8.88 2a3wG1 LEU 22 HA 0.07 0.18 0.94 -0.75 4.35 4.79 2a3wG1 LEU 22 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 2a3wG1 LEU 22 HB3 0.08 0.00 -0.09 -0.04 1.64 1.59 2a3wG1 LEU 22 HG 0.18 0.01 -0.07 -0.04 1.64 1.72 2a3wG1 LEU 22 HD13 0.17 0.02 -0.24 -0.04 0.93 0.85 2a3wG1 LEU 22 HD23 0.24 -0.02 -0.15 -0.04 0.89 0.92 2a3wG1 ILE 23 H -0.00 0.72 0.32 -0.55 8.25 8.74 2a3wG1 ILE 23 HA -0.04 0.11 0.91 -0.75 4.18 4.41 2a3wG1 ILE 23 HB -0.10 0.02 0.06 -0.04 1.89 1.82 2a3wG1 ILE 23 HG12 -0.05 0.01 -0.11 -0.04 1.49 1.29 2a3wG1 ILE 23 HG13 -0.04 -0.09 -0.49 -0.04 1.21 0.55 2a3wG1 ILE 23 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2a3wG1 ILE 23 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.52 2a3wG1 THR 24 H -0.02 0.25 0.24 -0.55 8.28 8.21 2a3wG1 THR 24 HA 0.01 0.28 0.92 -0.75 4.39 4.84 2a3wG1 THR 24 HB 0.06 0.08 -0.05 -0.04 4.32 4.37 2a3wG1 THR 24 HG23 0.05 -0.03 0.03 -0.04 1.22 1.22 2a3wG1 PRO 25 HA 0.02 0.14 0.60 -0.51 4.44 4.70 2a3wG1 PRO 25 HB2 0.04 -0.02 0.21 -0.04 2.28 2.47 2a3wG1 PRO 25 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 2a3wG1 PRO 25 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 2a3wG1 PRO 25 HG3 0.06 0.05 0.10 -0.04 2.03 2.19 2a3wG1 PRO 25 HD2 0.04 0.21 0.27 -0.04 3.68 4.16 2a3wG1 PRO 25 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 2a3wG1 LEU 26 H 0.05 0.14 -0.71 -0.55 8.37 7.30 2a3wG1 LEU 26 HA 0.07 0.00 0.48 -0.75 4.35 4.15 2a3wG1 LEU 26 HB2 0.10 0.02 0.06 -0.04 1.64 1.78 2a3wG1 LEU 26 HB3 0.09 0.02 0.12 -0.04 1.64 1.83 2a3wG1 LEU 26 HG 0.11 -0.01 -0.22 -0.04 1.64 1.48 2a3wG1 LEU 26 HD13 0.12 -0.01 0.01 -0.04 0.93 1.01 2a3wG1 LEU 26 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.01 2a3wG1 GLU 27 H 0.05 0.09 0.31 -0.55 8.60 8.51 2a3wG1 GLU 27 HA 0.03 0.12 0.87 -0.75 4.29 4.56 2a3wG1 GLU 27 HB2 0.03 0.09 0.10 -0.04 2.09 2.28 2a3wG1 GLU 27 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 2a3wG1 GLU 27 HG2 0.02 -0.01 0.09 -0.04 2.34 2.39 2a3wG1 GLU 27 HG3 0.02 0.05 -0.06 -0.04 2.34 2.30 2a3wG1 LYS 28 H 0.06 -0.01 0.14 -0.55 8.42 8.05 2a3wG1 LYS 28 HA 0.02 0.21 0.83 -0.75 4.32 4.62 2a3wG1 LYS 28 HB2 0.05 -0.09 0.14 -0.04 1.87 1.93 2a3wG1 LYS 28 HB3 0.04 0.14 -0.03 -0.04 1.79 1.90 2a3wG1 LYS 28 HG2 0.00 0.04 0.05 -0.04 1.46 1.52 2a3wG1 LYS 28 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.37 2a3wG1 LYS 28 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2a3wG1 LYS 28 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 2a3wG1 LYS 28 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2a3wG1 LYS 28 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2a3wG1 PRO 29 HA 0.10 0.13 0.34 -0.51 4.44 4.49 2a3wG1 PRO 29 HB2 -0.05 -0.02 -0.08 -0.04 2.28 2.08 2a3wG1 PRO 29 HB3 0.03 0.09 -0.13 -0.04 2.02 1.97 2a3wG1 PRO 29 HG2 -0.12 0.03 0.04 -0.04 2.03 1.94 2a3wG1 PRO 29 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2a3wG1 PRO 29 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 2a3wG1 PRO 29 HD3 -0.01 0.23 0.28 -0.04 3.65 4.10 2a3wG1 LEU 30 H 0.18 0.58 0.14 -0.55 8.37 8.72 2a3wG1 LEU 30 HA 0.20 0.07 0.67 -0.75 4.35 4.54 2a3wG1 LEU 30 HB2 0.19 0.01 0.08 -0.04 1.64 1.89 2a3wG1 LEU 30 HB3 0.33 -0.02 -0.14 -0.04 1.64 1.77 2a3wG1 LEU 30 HG 0.18 0.06 -0.06 -0.04 1.64 1.78 2a3wG1 LEU 30 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2a3wG1 LEU 30 HD23 0.20 0.04 0.03 -0.04 0.89 1.12 2a3wG1 GLN 31 H 0.22 0.14 0.25 -0.55 8.47 8.53 2a3wG1 GLN 31 HA 0.28 0.27 0.97 -0.75 4.36 5.12 2a3wG1 GLN 31 HB2 0.04 -0.13 0.12 -0.04 2.15 2.13 2a3wG1 GLN 31 HB3 0.37 0.09 0.04 -0.04 2.02 2.48 2a3wG1 GLN 31 HG2 0.18 0.09 0.10 -0.04 2.40 2.73 2a3wG1 GLN 31 HG3 0.10 -0.01 0.07 -0.04 2.39 2.52 2a3wG1 GLN 31 HE21 0.06 -0.01 0.01 -0.04 6.97 7.00 2a3wG1 GLN 31 HE22 0.06 0.01 0.03 -0.04 7.69 7.75 2a3wG1 ASN 32 H 0.20 0.17 0.20 -0.55 8.53 8.56 2a3wG1 ASN 32 HA -0.02 0.32 0.92 -0.75 4.76 5.23 2a3wG1 ASN 32 HB2 0.07 0.21 0.07 -0.04 2.88 3.19 2a3wG1 ASN 32 HB3 -0.01 -0.11 0.02 -0.04 2.79 2.65 2a3wG1 ASN 32 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2a3wG1 ASN 32 HD22 0.03 0.10 0.06 -0.04 7.74 7.89 2a3wG1 PHE 33 H -0.03 0.52 0.20 -0.55 8.34 8.48 2a3wG1 PHE 33 HA 0.17 0.08 0.29 -0.75 4.62 4.41 2a3wG1 PHE 33 HB2 0.16 0.10 0.17 -0.04 3.15 3.54 2a3wG1 PHE 33 HB3 0.18 0.04 -0.11 -0.04 3.06 3.13 2a3wG1 PHE 33 HD2 0.24 -0.01 -0.36 -0.04 7.28 7.10 2a3wG1 PHE 33 HE2 0.03 0.02 -0.20 -0.04 7.38 7.20 2a3wG1 PHE 33 HZ -0.01 0.02 -0.22 -0.04 7.32 7.07 2a3wG1 THR 34 H 0.45 0.48 0.38 -0.55 8.28 9.04 2a3wG1 THR 34 HA 0.06 0.26 0.87 -0.75 4.39 4.83 2a3wG1 THR 34 HB 0.33 -0.10 0.19 -0.04 4.32 4.69 2a3wG1 THR 34 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.07 2a3wG1 LEU 35 H 0.24 0.81 0.39 -0.55 8.37 9.26 2a3wG1 LEU 35 HA 0.26 0.29 1.16 -0.75 4.35 5.31 2a3wG1 LEU 35 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 2a3wG1 LEU 35 HB3 0.20 -0.00 0.12 -0.04 1.64 1.92 2a3wG1 LEU 35 HG 0.23 0.04 -0.34 -0.04 1.64 1.53 2a3wG1 LEU 35 HD13 -0.38 0.03 -0.10 -0.04 0.93 0.44 2a3wG1 LEU 35 HD23 -0.43 -0.02 -0.13 -0.04 0.89 0.27 2a3wG1 CYS 36 H 0.29 0.70 0.45 -0.55 8.50 9.40 2a3wG1 CYS 36 HA -0.10 0.38 1.25 -0.75 4.58 5.36 2a3wG1 CYS 36 HB2 0.50 -0.04 0.14 -0.04 2.97 3.53 2a3wG1 CYS 36 HB3 0.15 0.07 0.08 -0.04 2.97 3.22 2a3wG1 PHE 37 H -0.59 0.63 0.45 -0.55 8.34 8.28 2a3wG1 PHE 37 HA -0.05 0.35 0.32 -0.75 4.62 4.49 2a3wG1 PHE 37 HB2 -0.08 0.07 0.09 -0.04 3.15 3.19 2a3wG1 PHE 37 HB3 -0.05 -0.01 0.11 -0.04 3.06 3.07 2a3wG1 PHE 37 HD2 -0.01 0.04 -0.47 -0.04 7.28 6.80 2a3wG1 PHE 37 HE2 0.05 -0.02 -0.19 -0.04 7.38 7.19 2a3wG1 PHE 37 HZ 0.17 -0.05 -0.15 -0.04 7.32 7.24 2a3wG1 ARG 38 H 0.14 0.74 0.33 -0.55 8.46 9.12 2a3wG1 ARG 38 HA 0.24 0.28 1.19 -0.75 4.34 5.30 2a3wG1 ARG 38 HB2 0.13 -0.05 0.05 -0.04 1.90 1.99 2a3wG1 ARG 38 HB3 0.62 -0.02 -0.07 -0.04 1.80 2.29 2a3wG1 ARG 38 HG2 0.39 0.04 -0.02 -0.04 1.67 2.04 2a3wG1 ARG 38 HG3 0.39 -0.01 -0.11 -0.04 1.67 1.91 2a3wG1 ARG 38 HD2 -0.12 -0.08 -0.11 -0.04 3.22 2.87 2a3wG1 ARG 38 HD3 0.05 -0.01 -0.10 -0.04 3.22 3.12 2a3wG1 ALA 39 H 0.34 0.62 0.43 -0.55 8.40 9.24 2a3wG1 ALA 39 HA 0.38 0.36 1.08 -0.75 4.34 5.40 2a3wG1 ALA 39 HB3 0.35 -0.01 -0.02 -0.04 1.41 1.69 2a3wG1 TYR 40 H 0.24 0.57 0.27 -0.55 8.29 8.82 2a3wG1 TYR 40 HA -0.32 0.17 0.78 -0.75 4.56 4.43 2a3wG1 TYR 40 HB2 -2.36 -0.00 -0.14 -0.04 3.06 0.52 2a3wG1 TYR 40 HB3 -1.02 -0.06 0.16 -0.04 2.98 2.02 2a3wG1 TYR 40 HD2 -0.89 0.01 -0.13 -0.04 7.15 6.10 2a3wG1 TYR 40 HE2 -0.18 -0.00 -0.17 -0.04 6.85 6.45 2a3wG1 SER 41 H 0.03 0.36 0.16 -0.55 8.46 8.46 2a3wG1 SER 41 HA -0.39 0.14 0.95 -0.75 4.49 4.43 2a3wG1 SER 41 HB2 -0.54 0.03 -0.07 -0.04 3.95 3.33 2a3wG1 SER 41 HB3 -0.07 0.01 0.04 -0.04 3.93 3.87 2a3wG1 ASP 42 H -0.28 0.20 0.11 -0.55 8.40 7.88 2a3wG1 ASP 42 HA -0.11 0.26 0.94 -0.75 4.63 4.97 2a3wG1 ASP 42 HB2 -0.22 0.02 0.19 -0.04 2.71 2.65 2a3wG1 ASP 42 HB3 -0.33 0.01 0.03 -0.04 2.70 2.37 2a3wG1 LEU 43 H -0.11 0.07 -0.12 -0.55 8.37 7.66 2a3wG1 LEU 43 HA 0.02 0.01 0.68 -0.75 4.35 4.30 2a3wG1 LEU 43 HB2 -0.26 -0.00 0.06 -0.04 1.64 1.40 2a3wG1 LEU 43 HB3 0.06 0.14 -0.08 -0.04 1.64 1.72 2a3wG1 LEU 43 HG -0.29 -0.04 0.07 -0.04 1.64 1.35 2a3wG1 LEU 43 HD13 -0.41 0.04 0.04 -0.04 0.93 0.55 2a3wG1 LEU 43 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.80 2a3wG1 SER 44 H 0.04 0.03 0.20 -0.55 8.46 8.19 2a3wG1 SER 44 HA -0.23 0.16 0.77 -0.75 4.49 4.43 2a3wG1 SER 44 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.98 2a3wG1 SER 44 HB3 -0.12 -0.01 -0.03 -0.04 3.93 3.73 2a3wG1 ARG 45 H 0.02 -0.10 0.09 -0.55 8.46 7.91 2a3wG1 ARG 45 HA -0.03 0.08 0.59 -0.75 4.34 4.22 2a3wG1 ARG 45 HB2 0.01 0.02 0.19 -0.04 1.90 2.08 2a3wG1 ARG 45 HB3 0.00 -0.09 0.13 -0.04 1.80 1.80 2a3wG1 ARG 45 HG2 0.02 -0.17 0.07 -0.04 1.67 1.54 2a3wG1 ARG 45 HG3 0.07 0.15 -0.22 -0.04 1.67 1.64 2a3wG1 ARG 45 HD2 0.04 0.44 0.09 -0.04 3.22 3.75 2a3wG1 ARG 45 HD3 0.02 -0.14 0.06 -0.04 3.22 3.12 2a3wG1 ALA 46 H -0.03 -0.01 0.19 -0.55 8.40 7.99 2a3wG1 ALA 46 HA -0.31 0.31 0.46 -0.75 4.34 4.04 2a3wG1 ALA 46 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 2a3wG1 TYR 47 H -0.74 0.54 0.25 -0.55 8.29 7.79 2a3wG1 TYR 47 HA -0.08 0.09 0.38 -0.75 4.56 4.19 2a3wG1 TYR 47 HB2 0.05 0.02 -0.27 -0.04 3.06 2.82 2a3wG1 TYR 47 HB3 -0.04 0.19 -0.22 -0.04 2.98 2.88 2a3wG1 TYR 47 HD2 0.07 0.15 -0.44 -0.04 7.15 6.89 2a3wG1 TYR 47 HE2 0.13 0.05 -0.17 -0.04 6.85 6.83 2a3wG1 SER 48 H 0.18 0.60 0.09 -0.55 8.46 8.78 2a3wG1 SER 48 HA 0.22 0.05 0.83 -0.75 4.49 4.84 2a3wG1 SER 48 HB2 0.27 -0.04 -0.04 -0.04 3.95 4.10 2a3wG1 SER 48 HB3 0.11 0.03 -0.15 -0.04 3.93 3.88 2a3wG1 LEU 49 H 0.19 0.60 0.32 -0.55 8.37 8.94 2a3wG1 LEU 49 HA -0.09 0.12 0.75 -0.75 4.35 4.37 2a3wG1 LEU 49 HB2 0.30 0.05 -0.00 -0.04 1.64 1.95 2a3wG1 LEU 49 HB3 0.15 -0.01 -0.10 -0.04 1.64 1.63 2a3wG1 LEU 49 HG 0.64 -0.01 -0.11 -0.04 1.64 2.12 2a3wG1 LEU 49 HD13 0.16 0.00 -0.12 -0.04 0.93 0.93 2a3wG1 LEU 49 HD23 0.35 -0.00 -0.16 -0.04 0.89 1.03 2a3wG1 PHE 50 H 0.22 0.32 0.18 -0.55 8.34 8.51 2a3wG1 PHE 50 HA -0.09 0.20 0.82 -0.75 4.62 4.80 2a3wG1 PHE 50 HB2 -0.22 0.05 -0.26 -0.04 3.15 2.68 2a3wG1 PHE 50 HB3 0.10 -0.11 0.09 -0.04 3.06 3.09 2a3wG1 PHE 50 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.01 2a3wG1 PHE 50 HE2 0.06 -0.00 -0.18 -0.04 7.38 7.22 2a3wG1 PHE 50 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 2a3wG1 SER 51 H -0.35 0.60 0.29 -0.55 8.46 8.44 2a3wG1 SER 51 HA 0.01 0.12 1.08 -0.75 4.49 4.94 2a3wG1 SER 51 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2a3wG1 SER 51 HB3 -0.09 0.23 0.29 -0.04 3.93 4.32 2a3wG1 TYR 52 H 0.10 0.43 0.26 -0.55 8.29 8.54 2a3wG1 TYR 52 HA -0.12 0.25 0.93 -0.75 4.56 4.87 2a3wG1 TYR 52 HB2 -0.09 -0.05 -0.15 -0.04 3.06 2.74 2a3wG1 TYR 52 HB3 0.06 0.26 0.23 -0.04 2.98 3.49 2a3wG1 TYR 52 HD2 0.10 -0.10 -0.28 -0.04 7.15 6.83 2a3wG1 TYR 52 HE2 0.05 0.02 -0.18 -0.04 6.85 6.70 2a3wG1 ASN 53 H -0.05 0.62 0.33 -0.55 8.53 8.89 2a3wG1 ASN 53 HA 0.13 0.02 0.93 -0.75 4.76 5.09 2a3wG1 ASN 53 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 2a3wG1 ASN 53 HB3 0.11 0.07 -0.10 -0.04 2.79 2.83 2a3wG1 ASN 53 HD21 0.00 0.02 -0.28 -0.04 7.03 6.73 2a3wG1 ASN 53 HD22 0.03 0.06 -0.41 -0.04 7.74 7.38 2a3wG1 THR 54 H 0.10 0.38 0.19 -0.55 8.28 8.41 2a3wG1 THR 54 HA 0.14 0.23 0.75 -0.75 4.39 4.75 2a3wG1 THR 54 HB -0.03 0.07 0.06 -0.04 4.32 4.37 2a3wG1 THR 54 HG23 0.11 -0.02 -0.46 -0.04 1.22 0.81 2a3wG1 GLN 55 H -0.45 0.28 0.11 -0.55 8.47 7.87 2a3wG1 GLN 55 HA -0.49 -0.07 0.35 -0.75 4.36 3.41 2a3wG1 GLN 55 HB2 -0.37 0.06 0.18 -0.04 2.15 1.99 2a3wG1 GLN 55 HB3 -0.23 0.02 0.01 -0.04 2.02 1.78 2a3wG1 GLN 55 HG2 -1.35 0.02 0.06 -0.04 2.40 1.09 2a3wG1 GLN 55 HG3 -0.36 0.04 0.05 -0.04 2.39 2.08 2a3wG1 GLN 55 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 2a3wG1 GLN 55 HE22 -0.03 0.05 0.01 -0.04 7.69 7.68 2a3wG1 GLY 56 H -0.08 0.06 0.17 -0.55 8.43 8.04 2a3wG1 GLY 56 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 2a3wG1 GLY 56 HA3 -0.04 0.11 0.44 -0.51 4.01 4.01 2a3wG1 ARG 57 H -0.01 0.59 -0.39 -0.55 8.46 8.10 2a3wG1 ARG 57 HA 0.03 0.18 0.89 -0.75 4.34 4.69 2a3wG1 ARG 57 HB2 0.06 -0.14 -0.03 -0.04 1.90 1.75 2a3wG1 ARG 57 HB3 0.08 0.02 -0.08 -0.04 1.80 1.78 2a3wG1 ARG 57 HG2 0.02 0.03 -0.54 -0.04 1.67 1.14 2a3wG1 ARG 57 HG3 0.05 -0.02 -0.15 -0.04 1.67 1.50 2a3wG1 ARG 57 HD2 0.08 0.03 -0.05 -0.04 3.22 3.23 2a3wG1 ARG 57 HD3 0.06 0.02 -0.08 -0.04 3.22 3.18 2a3wG1 ASP 58 H 0.02 0.20 0.00 -0.55 8.40 8.07 2a3wG1 ASP 58 HA 0.02 0.06 0.54 -0.75 4.63 4.49 2a3wG1 ASP 58 HB2 -0.01 0.05 -0.03 -0.04 2.71 2.69 2a3wG1 ASP 58 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 2a3wG1 ASN 59 H -0.02 0.18 0.05 -0.55 8.53 8.20 2a3wG1 ASN 59 HA -0.04 0.02 0.20 -0.75 4.76 4.19 2a3wG1 ASN 59 HB2 -0.05 0.09 -0.15 -0.04 2.88 2.74 2a3wG1 ASN 59 HB3 -0.21 -0.01 0.00 -0.04 2.79 2.54 2a3wG1 ASN 59 HD21 -0.30 0.01 -0.09 -0.04 7.03 6.62 2a3wG1 ASN 59 HD22 -0.28 0.06 -0.11 -0.04 7.74 7.37 2a3wG1 GLU 60 H 0.10 0.18 -0.16 -0.55 8.60 8.16 2a3wG1 GLU 60 HA 0.08 -0.03 0.47 -0.75 4.29 4.05 2a3wG1 GLU 60 HB2 0.15 0.00 -0.02 -0.04 2.09 2.18 2a3wG1 GLU 60 HB3 0.30 0.17 0.02 -0.04 1.99 2.44 2a3wG1 GLU 60 HG2 0.29 0.08 -0.08 -0.04 2.34 2.58 2a3wG1 GLU 60 HG3 0.13 0.02 -0.16 -0.04 2.34 2.30 2a3wG1 LEU 61 H 0.13 0.51 0.01 -0.55 8.37 8.47 2a3wG1 LEU 61 HA -0.05 0.40 0.59 -0.75 4.35 4.53 2a3wG1 LEU 61 HB2 -0.45 0.07 -0.00 -0.04 1.64 1.21 2a3wG1 LEU 61 HB3 -0.68 -0.04 -0.00 -0.04 1.64 0.87 2a3wG1 LEU 61 HG -0.15 -0.06 -0.16 -0.04 1.64 1.23 2a3wG1 LEU 61 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.60 2a3wG1 LEU 61 HD23 -1.22 -0.00 -0.13 -0.04 0.89 -0.51 2a3wG1 LEU 62 H 0.16 0.54 0.20 -0.55 8.37 8.72 2a3wG1 LEU 62 HA 0.22 0.35 1.08 -0.75 4.35 5.24 2a3wG1 LEU 62 HB2 0.02 -0.07 -0.10 -0.04 1.64 1.45 2a3wG1 LEU 62 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 2a3wG1 LEU 62 HG 0.17 -0.02 -0.47 -0.04 1.64 1.28 2a3wG1 LEU 62 HD13 0.13 0.02 -0.04 -0.04 0.93 1.00 2a3wG1 LEU 62 HD23 -0.61 -0.00 -0.12 -0.04 0.89 0.11 2a3wG1 VAL 63 H 0.35 0.58 0.34 -0.55 8.24 8.96 2a3wG1 VAL 63 HA 0.43 0.36 1.12 -0.75 4.13 5.29 2a3wG1 VAL 63 HB 0.43 -0.12 0.18 -0.04 2.12 2.57 2a3wG1 VAL 63 HG13 0.56 0.01 -0.11 -0.04 0.97 1.39 2a3wG1 VAL 63 HG23 0.35 0.01 -0.10 -0.04 0.95 1.17 2a3wG1 TYR 64 H 0.42 0.74 0.32 -0.55 8.29 9.22 2a3wG1 TYR 64 HA 0.10 0.11 1.02 -0.75 4.56 5.03 2a3wG1 TYR 64 HB2 0.18 -0.04 -0.32 -0.04 3.06 2.84 2a3wG1 TYR 64 HB3 0.28 -0.02 -0.02 -0.04 2.98 3.19 2a3wG1 TYR 64 HD2 0.07 -0.06 -0.23 -0.04 7.15 6.89 2a3wG1 TYR 64 HE2 0.01 -0.02 -0.20 -0.04 6.85 6.60 2a3wG1 LYS 65 H -0.52 0.76 0.29 -0.55 8.42 8.39 2a3wG1 LYS 65 HA -0.41 0.19 1.01 -0.75 4.32 4.36 2a3wG1 LYS 65 HB2 -0.42 -0.07 0.01 -0.04 1.87 1.34 2a3wG1 LYS 65 HB3 -1.39 0.03 0.16 -0.04 1.79 0.55 2a3wG1 LYS 65 HG2 -0.70 0.02 -0.17 -0.04 1.46 0.57 2a3wG1 LYS 65 HG3 -0.56 0.08 -0.22 -0.04 1.46 0.71 2a3wG1 LYS 65 HD2 -1.05 0.01 -0.04 -0.04 1.69 0.56 2a3wG1 LYS 65 HD3 -0.23 -0.04 -0.09 -0.04 1.68 1.28 2a3wG1 LYS 65 HE2 -0.48 0.25 -0.06 -0.04 2.99 2.66 2a3wG1 LYS 65 HE3 -0.81 -0.08 -0.07 -0.04 2.99 1.99 2a3wG1 GLU 66 H -0.24 0.26 0.09 -0.55 8.60 8.16 2a3wG1 GLU 66 HA -0.20 0.00 0.36 -0.75 4.29 3.70 2a3wG1 GLU 66 HB2 -0.06 0.02 0.03 -0.04 2.09 2.04 2a3wG1 GLU 66 HB3 -0.05 0.02 -0.11 -0.04 1.99 1.81 2a3wG1 GLU 66 HG2 0.36 -0.03 -0.12 -0.04 2.34 2.51 2a3wG1 GLU 66 HG3 0.13 0.00 -0.09 -0.04 2.34 2.33 2a3wG1 ARG 67 H -0.26 0.32 0.05 -0.55 8.46 8.03 2a3wG1 ARG 67 HA -0.19 0.24 0.34 -0.75 4.34 3.97 2a3wG1 ARG 67 HB2 -0.14 -0.03 0.11 -0.04 1.90 1.80 2a3wG1 ARG 67 HB3 -0.11 0.09 -0.03 -0.04 1.80 1.71 2a3wG1 ARG 67 HG2 -0.11 -0.15 -0.24 -0.04 1.67 1.13 2a3wG1 ARG 67 HG3 -0.13 0.17 -0.26 -0.04 1.67 1.41 2a3wG1 ARG 67 HD2 -0.07 -0.03 -0.10 -0.04 3.22 2.98 2a3wG1 ARG 67 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.06 2a3wG1 VAL 68 H -0.21 0.17 0.11 -0.55 8.24 7.76 2a3wG1 VAL 68 HA -0.14 0.02 0.43 -0.75 4.13 3.68 2a3wG1 VAL 68 HB -0.20 -0.03 0.14 -0.04 2.12 1.98 2a3wG1 VAL 68 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2a3wG1 VAL 68 HG23 -0.43 0.02 0.05 -0.04 0.95 0.56 2a3wG1 GLY 69 H -0.11 0.12 0.17 -0.55 8.43 8.07 2a3wG1 GLY 69 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2a3wG1 GLY 69 HA3 -0.04 0.09 0.41 -0.51 4.01 3.96 2a3wG1 GLU 70 H -0.33 0.42 -0.16 -0.55 8.60 7.98 2a3wG1 GLU 70 HA -0.11 0.26 1.04 -0.75 4.29 4.73 2a3wG1 GLU 70 HB2 -0.17 0.03 -0.08 -0.04 2.09 1.84 2a3wG1 GLU 70 HB3 -0.13 -0.08 -0.11 -0.04 1.99 1.62 2a3wG1 GLU 70 HG2 -0.07 -0.01 -0.12 -0.04 2.34 2.10 2a3wG1 GLU 70 HG3 -0.08 0.08 -0.35 -0.04 2.34 1.96 2a3wG1 TYR 71 H -0.10 0.66 0.33 -0.55 8.29 8.63 2a3wG1 TYR 71 HA -0.21 0.18 1.04 -0.75 4.56 4.81 2a3wG1 TYR 71 HB2 -1.05 -0.00 0.08 -0.04 3.06 2.05 2a3wG1 TYR 71 HB3 -1.10 0.01 -0.06 -0.04 2.98 1.79 2a3wG1 TYR 71 HD2 -0.16 0.03 -0.17 -0.04 7.15 6.81 2a3wG1 TYR 71 HE2 -0.01 0.00 -0.15 -0.04 6.85 6.65 2a3wG1 SER 72 H 0.10 0.65 0.41 -0.55 8.46 9.08 2a3wG1 SER 72 HA 0.12 0.30 1.25 -0.75 4.49 5.40 2a3wG1 SER 72 HB2 0.32 0.01 0.14 -0.04 3.95 4.38 2a3wG1 SER 72 HB3 0.05 0.04 -0.04 -0.04 3.93 3.93 2a3wG1 LEU 73 H 0.25 0.54 0.31 -0.55 8.37 8.92 2a3wG1 LEU 73 HA 0.34 0.31 1.02 -0.75 4.35 5.27 2a3wG1 LEU 73 HB2 0.12 -0.02 -0.04 -0.04 1.64 1.66 2a3wG1 LEU 73 HB3 0.15 -0.05 0.04 -0.04 1.64 1.74 2a3wG1 LEU 73 HG 0.03 0.02 -0.57 -0.04 1.64 1.08 2a3wG1 LEU 73 HD13 0.21 0.02 -0.13 -0.04 0.93 0.99 2a3wG1 LEU 73 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 2a3wG1 TYR 74 H 0.35 0.65 0.28 -0.55 8.29 9.03 2a3wG1 TYR 74 HA 0.00 0.39 1.01 -0.75 4.56 5.21 2a3wG1 TYR 74 HB2 0.03 -0.17 0.07 -0.04 3.06 2.94 2a3wG1 TYR 74 HB3 -0.02 0.09 -0.15 -0.04 2.98 2.86 2a3wG1 TYR 74 HD2 0.03 0.10 -0.29 -0.04 7.15 6.96 2a3wG1 TYR 74 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.61 2a3wG1 ILE 75 H -0.07 0.60 0.08 -0.55 8.25 8.31 2a3wG1 ILE 75 HA -0.20 0.29 0.76 -0.75 4.18 4.27 2a3wG1 ILE 75 HB -0.47 -0.04 -0.06 -0.04 1.89 1.28 2a3wG1 ILE 75 HG12 -0.37 -0.08 -0.52 -0.04 1.49 0.48 2a3wG1 ILE 75 HG13 -1.54 0.00 -0.21 -0.04 1.21 -0.58 2a3wG1 ILE 75 HG23 -0.88 0.01 -0.19 -0.04 0.93 -0.18 2a3wG1 ILE 75 HD13 -0.31 0.03 -0.05 -0.04 0.88 0.50 2a3wG1 GLY 76 H -0.06 0.67 0.26 -0.55 8.43 8.75 2a3wG1 GLY 76 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 2a3wG1 GLY 76 HA3 -0.51 -0.01 0.39 -0.51 4.01 3.38 2a3wG1 ARG 77 H 0.04 0.55 -0.20 -0.55 8.46 8.30 2a3wG1 ARG 77 HA 0.13 -0.01 0.23 -0.75 4.34 3.93 2a3wG1 ARG 77 HB2 0.07 0.23 -0.13 -0.04 1.90 2.02 2a3wG1 ARG 77 HB3 0.10 -0.08 0.03 -0.04 1.80 1.81 2a3wG1 ARG 77 HG2 0.03 -0.10 -0.09 -0.04 1.67 1.46 2a3wG1 ARG 77 HG3 0.03 0.29 -0.15 -0.04 1.67 1.80 2a3wG1 ARG 77 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.11 2a3wG1 ARG 77 HD3 0.02 -0.11 -0.03 -0.04 3.22 3.06 2a3wG1 HIS 78 H 0.07 0.47 -0.65 -0.55 8.41 7.74 2a3wG1 HIS 78 HA -0.04 0.06 0.67 -0.75 4.63 4.56 2a3wG1 HIS 78 HB2 -0.13 0.13 0.07 -0.04 3.26 3.29 2a3wG1 HIS 78 HB3 -0.08 -0.06 0.06 -0.04 3.20 3.08 2a3wG1 HIS 78 HD2 -0.07 0.02 -0.08 -0.04 6.97 6.79 2a3wG1 HIS 78 HE1 -0.04 -0.04 0.04 -0.04 7.75 7.67 2a3wG1 LYS 79 H -0.09 0.18 0.19 -0.55 8.42 8.15 2a3wG1 LYS 79 HA -0.35 0.33 1.08 -0.75 4.32 4.62 2a3wG1 LYS 79 HB2 -1.36 0.02 -0.21 -0.04 1.87 0.28 2a3wG1 LYS 79 HB3 -0.30 -0.04 0.01 -0.04 1.79 1.43 2a3wG1 LYS 79 HG2 -0.25 0.01 -0.58 -0.04 1.46 0.59 2a3wG1 LYS 79 HG3 -0.65 -0.01 -0.19 -0.04 1.46 0.57 2a3wG1 LYS 79 HD2 -0.15 0.00 -0.09 -0.04 1.69 1.41 2a3wG1 LYS 79 HD3 -0.12 -0.03 -0.14 -0.04 1.68 1.35 2a3wG1 LYS 79 HE2 -0.06 -0.00 -0.19 -0.04 2.99 2.69 2a3wG1 LYS 79 HE3 -0.00 -0.01 -0.14 -0.04 2.99 2.81 2a3wG1 VAL 80 H -0.11 0.68 0.36 -0.55 8.24 8.62 2a3wG1 VAL 80 HA -0.03 0.16 0.73 -0.75 4.13 4.24 2a3wG1 VAL 80 HB 0.06 0.01 0.07 -0.04 2.12 2.22 2a3wG1 VAL 80 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.78 2a3wG1 VAL 80 HG23 0.10 -0.00 -0.07 -0.04 0.95 0.94 2a3wG1 THR 81 H 0.01 0.25 0.19 -0.55 8.28 8.18 2a3wG1 THR 81 HA 0.04 0.32 1.03 -0.75 4.39 5.03 2a3wG1 THR 81 HB -0.02 -0.03 0.03 -0.04 4.32 4.27 2a3wG1 THR 81 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.93 2a3wG1 SER 82 H -0.06 0.67 0.38 -0.55 8.46 8.90 2a3wG1 SER 82 HA -0.00 0.15 0.97 -0.75 4.49 4.85 2a3wG1 SER 82 HB2 0.10 -0.05 0.04 -0.04 3.95 4.01 2a3wG1 SER 82 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2a3wG1 LYS 83 H -0.02 0.12 0.24 -0.55 8.42 8.20 2a3wG1 LYS 83 HA -0.02 0.36 1.06 -0.75 4.32 4.97 2a3wG1 LYS 83 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 2a3wG1 LYS 83 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 2a3wG1 LYS 83 HG2 -0.04 0.09 -0.06 -0.04 1.46 1.41 2a3wG1 LYS 83 HG3 -0.03 -0.08 -0.11 -0.04 1.46 1.21 2a3wG1 LYS 83 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 2a3wG1 LYS 83 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.62 2a3wG1 LYS 83 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 2a3wG1 LYS 83 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2a3wG1 VAL 84 H 0.01 0.72 0.35 -0.55 8.24 8.77 2a3wG1 VAL 84 HA -0.01 0.05 0.61 -0.75 4.13 4.02 2a3wG1 VAL 84 HB -0.01 0.03 -0.20 -0.04 2.12 1.90 2a3wG1 VAL 84 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.84 2a3wG1 VAL 84 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 2a3wG1 ILE 85 H 0.00 0.13 0.13 -0.55 8.25 7.97 2a3wG1 ILE 85 HA 0.01 0.09 0.74 -0.75 4.18 4.27 2a3wG1 ILE 85 HB 0.01 -0.00 0.17 -0.04 1.89 2.02 2a3wG1 ILE 85 HG12 0.00 0.03 0.04 -0.04 1.49 1.52 2a3wG1 ILE 85 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.15 2a3wG1 ILE 85 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2a3wG1 ILE 85 HD13 -0.00 0.00 0.03 -0.04 0.88 0.86 2a3wG1 GLU 86 H 0.04 0.29 0.20 -0.55 8.60 8.59 2a3wG1 GLU 86 HA 0.06 0.10 0.51 -0.75 4.29 4.21 2a3wG1 GLU 86 HB2 0.11 0.11 0.08 -0.04 2.09 2.35 2a3wG1 GLU 86 HB3 0.10 0.04 -0.08 -0.04 1.99 2.00 2a3wG1 GLU 86 HG2 0.07 0.04 -0.05 -0.04 2.34 2.36 2a3wG1 GLU 86 HG3 0.09 0.04 -0.12 -0.04 2.34 2.31 2a3wG1 LYS 87 H 0.07 0.12 0.09 -0.55 8.42 8.15 2a3wG1 LYS 87 HA 0.09 0.10 0.69 -0.75 4.32 4.44 2a3wG1 LYS 87 HB2 0.06 0.00 0.04 -0.04 1.87 1.93 2a3wG1 LYS 87 HB3 0.05 0.10 -0.02 -0.04 1.79 1.87 2a3wG1 LYS 87 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 2a3wG1 LYS 87 HG3 0.05 -0.06 -0.03 -0.04 1.46 1.38 2a3wG1 LYS 87 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 2a3wG1 LYS 87 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2a3wG1 LYS 87 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2a3wG1 LYS 87 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2a3wG1 PHE 88 H 0.15 0.23 0.12 -0.55 8.34 8.29 2a3wG1 PHE 88 HA 0.04 0.03 0.60 -0.75 4.62 4.54 2a3wG1 PHE 88 HB2 0.02 0.04 -0.09 -0.04 3.15 3.08 2a3wG1 PHE 88 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 2a3wG1 PHE 88 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.19 2a3wG1 PHE 88 HE2 -0.00 0.04 -0.19 -0.04 7.38 7.19 2a3wG1 PHE 88 HZ -0.02 0.10 -0.23 -0.04 7.32 7.13 2a3wG1 PRO 89 HA -0.46 0.11 0.42 -0.51 4.44 4.00 2a3wG1 PRO 89 HB2 -0.18 0.01 -0.12 -0.04 2.28 1.95 2a3wG1 PRO 89 HB3 -0.53 0.11 0.13 -0.04 2.02 1.69 2a3wG1 PRO 89 HG2 -0.32 0.00 0.06 -0.04 2.03 1.74 2a3wG1 PRO 89 HG3 -0.80 0.04 0.09 -0.04 2.03 1.31 2a3wG1 PRO 89 HD2 -0.24 0.05 0.28 -0.04 3.68 3.74 2a3wG1 PRO 89 HD3 -0.47 0.12 0.31 -0.04 3.65 3.56 2a3wG1 ALA 90 H 0.08 0.30 0.16 -0.55 8.40 8.39 2a3wG1 ALA 90 HA 0.01 0.08 0.43 -0.75 4.34 4.11 2a3wG1 ALA 90 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 2a3wG1 PRO 91 HA -0.27 0.16 0.77 -0.51 4.44 4.60 2a3wG1 PRO 91 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 2a3wG1 PRO 91 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2a3wG1 PRO 91 HG2 -0.20 0.14 0.10 -0.04 2.03 2.03 2a3wG1 PRO 91 HG3 -1.38 -0.03 0.07 -0.04 2.03 0.66 2a3wG1 PRO 91 HD2 -0.12 0.11 0.23 -0.04 3.68 3.85 2a3wG1 PRO 91 HD3 -0.38 0.10 0.12 -0.04 3.65 3.45 2a3wG1 VAL 92 H 0.15 0.54 0.42 -0.55 8.24 8.79 2a3wG1 VAL 92 HA 0.16 0.11 0.81 -0.75 4.13 4.45 2a3wG1 VAL 92 HB 0.16 0.12 -0.16 -0.04 2.12 2.21 2a3wG1 VAL 92 HG13 0.23 0.01 0.00 -0.04 0.97 1.17 2a3wG1 VAL 92 HG23 0.08 -0.00 -0.09 -0.04 0.95 0.89 2a3wG1 HIS 93 H 0.21 0.14 0.23 -0.55 8.41 8.45 2a3wG1 HIS 93 HA 0.09 0.28 1.08 -0.75 4.63 5.33 2a3wG1 HIS 93 HB2 0.32 0.06 0.10 -0.04 3.26 3.70 2a3wG1 HIS 93 HB3 0.10 -0.16 0.21 -0.04 3.20 3.31 2a3wG1 HIS 93 HD2 -0.01 -0.18 -0.23 -0.04 6.97 6.50 2a3wG1 HIS 93 HE1 0.12 0.03 -0.24 -0.04 7.75 7.62 2a3wG1 ILE 94 H -0.57 0.78 0.37 -0.55 8.25 8.28 2a3wG1 ILE 94 HA -0.22 0.28 1.11 -0.75 4.18 4.59 2a3wG1 ILE 94 HB -0.98 -0.00 0.09 -0.04 1.89 0.95 2a3wG1 ILE 94 HG12 -0.34 0.02 -0.12 -0.04 1.49 1.01 2a3wG1 ILE 94 HG13 -0.13 -0.11 -0.43 -0.04 1.21 0.49 2a3wG1 ILE 94 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2a3wG1 ILE 94 HD13 0.24 0.00 -0.13 -0.04 0.88 0.95 2a3wG1 CYS 95 H -0.01 0.70 0.42 -0.55 8.50 9.06 2a3wG1 CYS 95 HA -0.08 0.34 1.06 -0.75 4.58 5.14 2a3wG1 CYS 95 HB2 0.09 -0.06 0.12 -0.04 2.97 3.07 2a3wG1 CYS 95 HB3 -0.03 -0.02 -0.06 -0.04 2.97 2.82 2a3wG1 VAL 96 H 0.03 0.73 0.37 -0.55 8.24 8.83 2a3wG1 VAL 96 HA -0.17 0.46 1.02 -0.75 4.13 4.69 2a3wG1 VAL 96 HB -0.42 -0.02 -0.11 -0.04 2.12 1.52 2a3wG1 VAL 96 HG13 0.13 0.00 -0.04 -0.04 0.97 1.02 2a3wG1 VAL 96 HG23 -0.78 0.01 -0.16 -0.04 0.95 -0.02 2a3wG1 SER 97 H -0.11 0.55 0.36 -0.55 8.46 8.72 2a3wG1 SER 97 HA -0.35 0.27 1.06 -0.75 4.49 4.72 2a3wG1 SER 97 HB2 -0.14 0.05 0.24 -0.04 3.95 4.06 2a3wG1 SER 97 HB3 -0.07 -0.07 0.04 -0.04 3.93 3.78 2a3wG1 TRP 98 H -0.58 0.52 0.31 -0.55 7.97 7.67 2a3wG1 TRP 98 HA -0.22 0.39 0.81 -0.75 4.62 4.85 2a3wG1 TRP 98 HB2 -0.27 0.02 -0.19 -0.04 3.23 2.75 2a3wG1 TRP 98 HB3 -0.61 -0.06 -0.10 -0.04 3.23 2.42 2a3wG1 TRP 98 HD1 -0.04 0.00 -0.33 -0.04 7.22 6.81 2a3wG1 TRP 98 HE1 0.01 0.42 -0.05 -0.04 10.20 10.54 2a3wG1 TRP 98 HE3 0.27 -0.11 -0.38 -0.04 7.59 7.33 2a3wG1 TRP 98 HZ2 0.06 0.30 -0.05 -0.04 7.44 7.71 2a3wG1 TRP 98 HZ3 0.16 -0.01 -0.22 -0.04 7.13 7.02 2a3wG1 TRP 98 HH2 0.10 0.27 -0.11 -0.04 7.19 7.41 2a3wG1 GLU 99 H -0.93 0.47 0.05 -0.55 8.60 7.65 2a3wG1 GLU 99 HA -0.54 0.16 0.97 -0.75 4.29 4.12 2a3wG1 GLU 99 HB2 -0.28 0.06 -0.04 -0.04 2.09 1.79 2a3wG1 GLU 99 HB3 -0.37 -0.10 0.18 -0.04 1.99 1.67 2a3wG1 GLU 99 HG2 -0.27 -0.25 -0.03 -0.04 2.34 1.75 2a3wG1 GLU 99 HG3 -0.22 0.06 0.08 -0.04 2.34 2.22 2a3wG1 SER 100 H -0.74 0.72 0.36 -0.55 8.46 8.25 2a3wG1 SER 100 HA -1.05 0.17 0.51 -0.75 4.49 3.37 2a3wG1 SER 100 HB2 -0.39 0.15 0.30 -0.04 3.95 3.97 2a3wG1 SER 100 HB3 -0.30 -0.13 0.22 -0.04 3.93 3.68 2a3wG1 SER 101 H -0.29 0.09 -0.05 -0.55 8.46 7.67 2a3wG1 SER 101 HA -0.13 0.10 0.32 -0.75 4.49 4.03 2a3wG1 SER 101 HB2 -0.08 0.06 0.05 -0.04 3.95 3.93 2a3wG1 SER 101 HB3 -0.10 0.02 0.10 -0.04 3.93 3.91 2a3wG1 SER 102 H -0.24 0.01 -0.22 -0.55 8.46 7.46 2a3wG1 SER 102 HA -0.08 0.24 0.88 -0.75 4.49 4.78 2a3wG1 SER 102 HB2 -0.08 0.05 0.08 -0.04 3.95 3.96 2a3wG1 SER 102 HB3 -0.10 0.01 0.01 -0.04 3.93 3.81 2a3wG1 GLY 103 H -0.32 0.33 -0.08 -0.55 8.43 7.81 2a3wG1 GLY 103 HA2 -0.01 0.20 0.28 -0.51 4.01 3.98 2a3wG1 GLY 103 HA3 0.06 -0.03 0.52 -0.51 4.01 4.06 2a3wG1 ILE 104 H -0.17 -0.08 -0.28 -0.55 8.25 7.17 2a3wG1 ILE 104 HA 0.02 0.25 0.45 -0.75 4.18 4.15 2a3wG1 ILE 104 HB -0.10 -0.13 0.08 -0.04 1.89 1.69 2a3wG1 ILE 104 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 2a3wG1 ILE 104 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.06 2a3wG1 ILE 104 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.65 2a3wG1 ILE 104 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2a3wG1 ALA 105 H 0.09 0.83 0.42 -0.55 8.40 9.20 2a3wG1 ALA 105 HA 0.09 0.32 1.09 -0.75 4.34 5.08 2a3wG1 ALA 105 HB3 0.14 -0.02 -0.02 -0.04 1.41 1.46 2a3wG1 GLU 106 H -0.05 0.63 0.29 -0.55 8.60 8.92 2a3wG1 GLU 106 HA -0.03 0.18 0.93 -0.75 4.29 4.62 2a3wG1 GLU 106 HB2 0.13 -0.08 0.11 -0.04 2.09 2.22 2a3wG1 GLU 106 HB3 0.21 0.05 -0.12 -0.04 1.99 2.09 2a3wG1 GLU 106 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 2a3wG1 GLU 106 HG3 0.02 -0.03 -0.27 -0.04 2.34 2.01 2a3wG1 PHE 107 H 0.06 0.23 0.09 -0.55 8.34 8.17 2a3wG1 PHE 107 HA 0.04 0.31 1.09 -0.75 4.62 5.30 2a3wG1 PHE 107 HB2 -0.08 -0.01 0.09 -0.04 3.15 3.11 2a3wG1 PHE 107 HB3 -0.14 0.01 -0.08 -0.04 3.06 2.81 2a3wG1 PHE 107 HD2 -0.05 0.04 -0.10 -0.04 7.28 7.12 2a3wG1 PHE 107 HE2 0.10 -0.02 -0.22 -0.04 7.38 7.19 2a3wG1 PHE 107 HZ 0.19 0.10 -0.51 -0.04 7.32 7.06 2a3wG1 TRP 108 H 0.30 0.86 0.35 -0.55 7.97 8.93 2a3wG1 TRP 108 HA -0.04 0.31 0.77 -0.75 4.62 4.90 2a3wG1 TRP 108 HB2 -0.05 -0.06 0.08 -0.04 3.23 3.16 2a3wG1 TRP 108 HB3 -0.06 -0.07 -0.22 -0.04 3.23 2.84 2a3wG1 TRP 108 HD1 -0.07 0.07 -0.47 -0.04 7.22 6.71 2a3wG1 TRP 108 HE1 -0.07 -0.02 -0.17 -0.04 10.20 9.90 2a3wG1 TRP 108 HE3 -0.06 -0.02 -0.58 -0.04 7.59 6.88 2a3wG1 TRP 108 HZ2 -0.05 -0.02 -0.04 -0.04 7.44 7.28 2a3wG1 TRP 108 HZ3 -0.04 0.13 -0.02 -0.04 7.13 7.15 2a3wG1 TRP 108 HH2 -0.04 -0.03 0.01 -0.04 7.19 7.08 2a3wG1 ILE 109 H -0.02 0.84 0.19 -0.55 8.25 8.70 2a3wG1 ILE 109 HA -0.10 0.29 1.06 -0.75 4.18 4.67 2a3wG1 ILE 109 HB -0.10 0.05 0.11 -0.04 1.89 1.92 2a3wG1 ILE 109 HG12 -0.21 -0.07 -0.28 -0.04 1.49 0.89 2a3wG1 ILE 109 HG13 -0.34 0.02 -0.14 -0.04 1.21 0.71 2a3wG1 ILE 109 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 2a3wG1 ILE 109 HD13 -0.79 0.03 -0.12 -0.04 0.88 -0.05 2a3wG1 ASN 110 H -0.07 0.78 0.37 -0.55 8.53 9.07 2a3wG1 ASN 110 HA -0.65 0.00 0.39 -0.75 4.76 3.75 2a3wG1 ASN 110 HB2 -0.10 0.15 0.09 -0.04 2.88 2.99 2a3wG1 ASN 110 HB3 -0.14 0.02 0.25 -0.04 2.79 2.87 2a3wG1 ASN 110 HD21 0.08 0.10 0.08 -0.04 7.03 7.25 2a3wG1 ASN 110 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2a3wG1 GLY 111 H -0.15 0.09 -0.44 -0.55 8.43 7.39 2a3wG1 GLY 111 HA2 0.08 -0.04 0.08 -0.51 4.01 3.62 2a3wG1 GLY 111 HA3 -0.16 0.10 0.32 -0.51 4.01 3.76 2a3wG1 THR 112 H -0.01 0.42 -0.62 -0.55 8.28 7.52 2a3wG1 THR 112 HA 0.02 0.17 0.80 -0.75 4.39 4.63 2a3wG1 THR 112 HB -0.05 0.17 0.16 -0.04 4.32 4.55 2a3wG1 THR 112 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.01 2a3wG1 PRO 113 HA -1.19 0.14 0.67 -0.51 4.44 3.55 2a3wG1 PRO 113 HB2 -0.74 0.11 0.03 -0.04 2.28 1.63 2a3wG1 PRO 113 HB3 -2.27 -0.05 0.08 -0.04 2.02 -0.26 2a3wG1 PRO 113 HG2 -0.32 0.02 0.14 -0.04 2.03 1.82 2a3wG1 PRO 113 HG3 -0.39 -0.01 0.09 -0.04 2.03 1.68 2a3wG1 PRO 113 HD2 -0.15 0.08 0.25 -0.04 3.68 3.81 2a3wG1 PRO 113 HD3 -0.11 0.22 0.20 -0.04 3.65 3.91 2a3wG1 LEU 114 H -0.37 0.66 0.36 -0.55 8.37 8.48 2a3wG1 LEU 114 HA -0.15 0.13 0.77 -0.75 4.35 4.35 2a3wG1 LEU 114 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 2a3wG1 LEU 114 HB3 -0.05 -0.04 0.17 -0.04 1.64 1.68 2a3wG1 LEU 114 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 2a3wG1 LEU 114 HD13 -0.12 -0.00 -0.26 -0.04 0.93 0.51 2a3wG1 LEU 114 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.63 2a3wG1 VAL 115 H -0.07 0.11 0.19 -0.55 8.24 7.93 2a3wG1 VAL 115 HA -0.08 0.02 0.52 -0.75 4.13 3.83 2a3wG1 VAL 115 HB -0.02 -0.04 0.18 -0.04 2.12 2.19 2a3wG1 VAL 115 HG13 -0.03 0.06 0.00 -0.04 0.97 0.97 2a3wG1 VAL 115 HG23 -0.04 0.00 0.13 -0.04 0.95 1.00 2a3wG1 LYS 116 H -0.06 0.06 0.24 -0.55 8.42 8.09 2a3wG1 LYS 116 HA -0.02 0.15 0.64 -0.75 4.32 4.33 2a3wG1 LYS 116 HB2 -0.03 -0.07 0.17 -0.04 1.87 1.89 2a3wG1 LYS 116 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.75 2a3wG1 LYS 116 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 2a3wG1 LYS 116 HG3 -0.08 0.05 0.08 -0.04 1.46 1.47 2a3wG1 LYS 116 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2a3wG1 LYS 116 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2a3wG1 LYS 116 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2a3wG1 LYS 116 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2a3wG1 LYS 117 H 0.04 0.51 0.39 -0.55 8.42 8.81 2a3wG1 LYS 117 HA 0.03 0.16 0.78 -0.75 4.32 4.53 2a3wG1 LYS 117 HB2 0.09 -0.02 0.05 -0.04 1.87 1.94 2a3wG1 LYS 117 HB3 0.05 -0.06 0.18 -0.04 1.79 1.93 2a3wG1 LYS 117 HG2 0.05 0.13 -0.33 -0.04 1.46 1.26 2a3wG1 LYS 117 HG3 0.06 0.00 -0.08 -0.04 1.46 1.40 2a3wG1 LYS 117 HD2 0.02 -0.05 0.11 -0.04 1.69 1.72 2a3wG1 LYS 117 HD3 0.02 0.05 0.16 -0.04 1.68 1.87 2a3wG1 LYS 117 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.94 2a3wG1 LYS 117 HE3 0.00 0.02 -0.13 -0.04 2.99 2.84 2a3wG1 GLY 118 H 0.05 0.26 0.20 -0.55 8.43 8.40 2a3wG1 GLY 118 HA2 0.12 0.32 0.84 -0.51 4.01 4.79 2a3wG1 GLY 118 HA3 0.06 0.01 0.14 -0.51 4.01 3.71 2a3wG1 LEU 119 H 0.26 0.75 0.28 -0.55 8.37 9.12 2a3wG1 LEU 119 HA 0.12 0.03 0.57 -0.75 4.35 4.33 2a3wG1 LEU 119 HB2 0.09 -0.03 0.01 -0.04 1.64 1.67 2a3wG1 LEU 119 HB3 0.08 0.09 -0.33 -0.04 1.64 1.43 2a3wG1 LEU 119 HG -0.05 0.04 -0.33 -0.04 1.64 1.25 2a3wG1 LEU 119 HD13 -0.05 -0.03 -0.37 -0.04 0.93 0.43 2a3wG1 LEU 119 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 2a3wG1 ARG 120 H 0.11 0.15 0.13 -0.55 8.46 8.29 2a3wG1 ARG 120 HA 0.02 0.06 0.31 -0.75 4.34 3.98 2a3wG1 ARG 120 HB2 0.08 0.10 -0.32 -0.04 1.90 1.72 2a3wG1 ARG 120 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 2a3wG1 ARG 120 HG2 -0.35 -0.07 0.03 -0.04 1.67 1.24 2a3wG1 ARG 120 HG3 -0.30 0.08 -0.14 -0.04 1.67 1.28 2a3wG1 ARG 120 HD2 -0.93 0.19 0.05 -0.04 3.22 2.50 2a3wG1 ARG 120 HD3 -1.16 -0.10 -0.20 -0.04 3.22 1.72 2a3wG1 GLN 121 H 0.13 -0.01 -0.25 -0.55 8.47 7.79 2a3wG1 GLN 121 HA 0.04 0.20 0.53 -0.75 4.36 4.37 2a3wG1 GLN 121 HB2 0.03 0.04 -0.16 -0.04 2.15 2.02 2a3wG1 GLN 121 HB3 0.04 -0.08 0.02 -0.04 2.02 1.96 2a3wG1 GLN 121 HG2 -0.02 -0.03 -0.24 -0.04 2.40 2.07 2a3wG1 GLN 121 HG3 -0.05 0.09 -0.30 -0.04 2.39 2.08 2a3wG1 GLN 121 HE21 -0.02 -0.11 0.05 -0.04 6.97 6.86 2a3wG1 GLN 121 HE22 -0.04 0.38 0.24 -0.04 7.69 8.23 2a3wG1 GLY 122 H -0.08 0.63 0.27 -0.55 8.43 8.71 2a3wG1 GLY 122 HA2 -0.16 -0.06 0.28 -0.51 4.01 3.55 2a3wG1 GLY 122 HA3 -0.05 0.07 0.48 -0.51 4.01 4.00 2a3wG1 TYR 123 H 0.20 0.46 -0.37 -0.55 8.29 8.03 2a3wG1 TYR 123 HA -0.10 0.03 0.47 -0.75 4.56 4.20 2a3wG1 TYR 123 HB2 0.02 -0.05 -0.03 -0.04 3.06 2.95 2a3wG1 TYR 123 HB3 0.20 0.16 0.05 -0.04 2.98 3.35 2a3wG1 TYR 123 HD2 -0.03 -0.02 -0.17 -0.04 7.15 6.88 2a3wG1 TYR 123 HE2 -0.03 -0.06 -0.06 -0.04 6.85 6.66 2a3wG1 PHE 124 H -0.59 0.16 0.12 -0.55 8.34 7.47 2a3wG1 PHE 124 HA 0.09 0.27 0.87 -0.75 4.62 5.10 2a3wG1 PHE 124 HB2 -0.18 -0.06 0.03 -0.04 3.15 2.89 2a3wG1 PHE 124 HB3 -0.03 0.03 -0.18 -0.04 3.06 2.83 2a3wG1 PHE 124 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 2a3wG1 PHE 124 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.26 2a3wG1 PHE 124 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.21 2a3wG1 VAL 125 H 0.25 0.42 0.11 -0.55 8.24 8.47 2a3wG1 VAL 125 HA 0.08 0.02 0.66 -0.75 4.13 4.14 2a3wG1 VAL 125 HB -0.00 0.05 0.05 -0.04 2.12 2.18 2a3wG1 VAL 125 HG13 0.15 0.01 -0.04 -0.04 0.97 1.05 2a3wG1 VAL 125 HG23 -0.11 -0.02 -0.20 -0.04 0.95 0.57 2a3wG1 GLU 126 H 0.12 0.07 0.13 -0.55 8.60 8.38 2a3wG1 GLU 126 HA 0.06 0.01 0.28 -0.75 4.29 3.89 2a3wG1 GLU 126 HB2 0.12 -0.07 0.05 -0.04 2.09 2.15 2a3wG1 GLU 126 HB3 0.06 0.12 0.02 -0.04 1.99 2.15 2a3wG1 GLU 126 HG2 0.04 0.05 0.07 -0.04 2.34 2.46 2a3wG1 GLU 126 HG3 0.07 -0.00 0.02 -0.04 2.34 2.39 2a3wG1 ALA 127 H 0.06 0.06 0.01 -0.55 8.40 7.99 2a3wG1 ALA 127 HA 0.16 0.17 0.53 -0.75 4.34 4.44 2a3wG1 ALA 127 HB3 0.06 0.01 -0.49 -0.04 1.41 0.95 2a3wG1 GLN 128 H 0.04 0.39 0.12 -0.55 8.47 8.48 2a3wG1 GLN 128 HA 0.03 0.13 0.39 -0.75 4.36 4.15 2a3wG1 GLN 128 HB2 0.01 0.04 0.16 -0.04 2.15 2.33 2a3wG1 GLN 128 HB3 0.05 -0.03 0.19 -0.04 2.02 2.19 2a3wG1 GLN 128 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2a3wG1 GLN 128 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.25 2a3wG1 GLN 128 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 2a3wG1 GLN 128 HE22 0.03 0.15 0.06 -0.04 7.69 7.88 2a3wG1 PRO 129 HA -0.06 0.18 0.50 -0.51 4.44 4.55 2a3wG1 PRO 129 HB2 -0.91 -0.02 -0.19 -0.04 2.28 1.12 2a3wG1 PRO 129 HB3 -1.34 0.05 -0.17 -0.04 2.02 0.51 2a3wG1 PRO 129 HG2 -0.24 0.00 -0.03 -0.04 2.03 1.72 2a3wG1 PRO 129 HG3 -0.29 0.01 -0.05 -0.04 2.03 1.66 2a3wG1 PRO 129 HD2 -0.04 0.14 0.19 -0.04 3.68 3.92 2a3wG1 PRO 129 HD3 -0.01 -0.00 0.02 -0.04 3.65 3.61 2a3wG1 LYS 130 H -0.08 0.64 0.33 -0.55 8.42 8.76 2a3wG1 LYS 130 HA -0.21 0.18 0.71 -0.75 4.32 4.24 2a3wG1 LYS 130 HB2 -0.56 -0.04 0.07 -0.04 1.87 1.29 2a3wG1 LYS 130 HB3 -0.23 -0.10 0.04 -0.04 1.79 1.46 2a3wG1 LYS 130 HG2 -0.32 -0.04 -0.04 -0.04 1.46 1.02 2a3wG1 LYS 130 HG3 -0.25 0.06 0.10 -0.04 1.46 1.33 2a3wG1 LYS 130 HD2 -0.66 0.11 -0.12 -0.04 1.69 0.97 2a3wG1 LYS 130 HD3 -1.49 -0.05 -0.20 -0.04 1.68 -0.10 2a3wG1 LYS 130 HE2 -0.34 -0.01 -0.05 -0.04 2.99 2.55 2a3wG1 LYS 130 HE3 -0.22 -0.00 -0.02 -0.04 2.99 2.70 2a3wG1 ILE 131 H -0.15 0.34 0.15 -0.55 8.25 8.04 2a3wG1 ILE 131 HA -0.24 0.35 1.17 -0.75 4.18 4.70 2a3wG1 ILE 131 HB -0.10 0.19 0.18 -0.04 1.89 2.13 2a3wG1 ILE 131 HG12 -0.11 -0.01 -0.11 -0.04 1.49 1.22 2a3wG1 ILE 131 HG13 -0.31 -0.10 -0.36 -0.04 1.21 0.40 2a3wG1 ILE 131 HG23 -0.43 -0.02 -0.17 -0.04 0.93 0.27 2a3wG1 ILE 131 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 2a3wG1 VAL 132 H -0.26 0.72 0.42 -0.55 8.24 8.58 2a3wG1 VAL 132 HA -0.06 0.32 1.17 -0.75 4.13 4.81 2a3wG1 VAL 132 HB -0.06 -0.05 0.04 -0.04 2.12 2.01 2a3wG1 VAL 132 HG13 -0.15 -0.03 -0.26 -0.04 0.97 0.49 2a3wG1 VAL 132 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 2a3wG1 LEU 133 H -0.05 0.67 0.39 -0.55 8.37 8.84 2a3wG1 LEU 133 HA -0.18 0.21 0.88 -0.75 4.35 4.51 2a3wG1 LEU 133 HB2 0.04 0.03 0.18 -0.04 1.64 1.85 2a3wG1 LEU 133 HB3 0.09 0.01 -0.00 -0.04 1.64 1.69 2a3wG1 LEU 133 HG -0.03 0.06 0.06 -0.04 1.64 1.69 2a3wG1 LEU 133 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2a3wG1 LEU 133 HD23 0.33 -0.01 -0.07 -0.04 0.89 1.10 2a3wG1 GLY 134 H -0.38 0.29 0.09 -0.55 8.43 7.88 2a3wG1 GLY 134 HA2 -0.69 0.04 0.42 -0.51 4.01 3.27 2a3wG1 GLY 134 HA3 -0.71 0.14 0.49 -0.51 4.01 3.42 2a3wG1 GLN 135 H -0.24 0.23 -0.55 -0.55 8.47 7.36 2a3wG1 GLN 135 HA -0.17 0.11 0.59 -0.75 4.36 4.14 2a3wG1 GLN 135 HB2 -1.04 -0.02 -0.28 -0.04 2.15 0.77 2a3wG1 GLN 135 HB3 -0.74 -0.07 -0.17 -0.04 2.02 1.00 2a3wG1 GLN 135 HG2 -0.38 0.23 -0.54 -0.04 2.40 1.68 2a3wG1 GLN 135 HG3 -1.16 -0.02 -0.48 -0.04 2.39 0.69 2a3wG1 GLN 135 HE21 -0.04 0.02 -0.20 -0.04 6.97 6.71 2a3wG1 GLN 135 HE22 -0.06 0.46 -0.19 -0.04 7.69 7.86 2a3wG1 GLU 136 H 0.01 0.13 -0.02 -0.55 8.60 8.18 2a3wG1 GLU 136 HA 0.03 0.12 0.84 -0.75 4.29 4.52 2a3wG1 GLU 136 HB2 0.11 0.03 -0.00 -0.04 2.09 2.20 2a3wG1 GLU 136 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.98 2a3wG1 GLU 136 HG2 0.05 -0.03 0.01 -0.04 2.34 2.32 2a3wG1 GLU 136 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.27 2a3wG1 GLN 137 H 0.05 0.09 0.05 -0.55 8.47 8.11 2a3wG1 GLN 137 HA 0.14 0.27 0.52 -0.75 4.36 4.53 2a3wG1 GLN 137 HB2 0.02 -0.10 0.05 -0.04 2.15 2.08 2a3wG1 GLN 137 HB3 0.00 0.15 0.08 -0.04 2.02 2.21 2a3wG1 GLN 137 HG2 0.15 0.01 -0.23 -0.04 2.40 2.29 2a3wG1 GLN 137 HG3 0.12 0.01 -0.16 -0.04 2.39 2.31 2a3wG1 GLN 137 HE21 -0.09 0.52 0.06 -0.04 6.97 7.42 2a3wG1 GLN 137 HE22 -0.05 -0.06 -0.10 -0.04 7.69 7.44 2a3wG1 ASP 138 H -0.04 0.44 0.30 -0.55 8.40 8.55 2a3wG1 ASP 138 HA -0.03 0.09 0.71 -0.75 4.63 4.65 2a3wG1 ASP 138 HB2 -0.04 0.16 0.13 -0.04 2.71 2.92 2a3wG1 ASP 138 HB3 -0.03 -0.07 0.13 -0.04 2.70 2.68 2a3wG1 SER 139 H -0.06 0.26 0.07 -0.55 8.46 8.18 2a3wG1 SER 139 HA -0.00 0.20 0.46 -0.75 4.49 4.39 2a3wG1 SER 139 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 2a3wG1 SER 139 HB3 -0.06 0.08 -0.22 -0.04 3.93 3.69 2a3wG1 TYR 140 H 0.11 0.17 -0.02 -0.55 8.29 8.00 2a3wG1 TYR 140 HA -0.05 0.13 0.42 -0.75 4.56 4.30 2a3wG1 TYR 140 HB2 -0.04 -0.09 0.01 -0.04 3.06 2.91 2a3wG1 TYR 140 HB3 -0.05 0.01 0.15 -0.04 2.98 3.06 2a3wG1 TYR 140 HD2 -0.04 -0.02 -0.19 -0.04 7.15 6.85 2a3wG1 TYR 140 HE2 -0.06 0.07 0.01 -0.04 6.85 6.83 2a3wG1 GLY 141 H -0.10 0.39 0.16 -0.55 8.43 8.34 2a3wG1 GLY 141 HA2 -0.15 0.03 0.22 -0.51 4.01 3.61 2a3wG1 GLY 141 HA3 -0.24 0.16 0.53 -0.51 4.01 3.95 2a3wG1 GLY 142 H -0.20 0.06 -0.45 -0.55 8.43 7.29 2a3wG1 GLY 142 HA2 -1.16 0.24 0.60 -0.51 4.01 3.18 2a3wG1 GLY 142 HA3 -0.44 0.01 0.14 -0.51 4.01 3.20 2a3wG1 LYS 143 H -0.42 0.17 0.05 -0.55 8.42 7.67 2a3wG1 LYS 143 HA -0.19 0.07 0.33 -0.75 4.32 3.78 2a3wG1 LYS 143 HB2 -0.13 -0.10 -0.34 -0.04 1.87 1.26 2a3wG1 LYS 143 HB3 -0.09 -0.09 0.18 -0.04 1.79 1.74 2a3wG1 LYS 143 HG2 -0.05 0.04 -0.05 -0.04 1.46 1.36 2a3wG1 LYS 143 HG3 -0.07 0.06 0.00 -0.04 1.46 1.41 2a3wG1 LYS 143 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.55 2a3wG1 LYS 143 HD3 -0.07 -0.05 -0.13 -0.04 1.68 1.39 2a3wG1 LYS 143 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.90 2a3wG1 LYS 143 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 2a3wG1 PHE 144 H -0.28 0.04 -0.03 -0.55 8.34 7.51 2a3wG1 PHE 144 HA -0.05 0.41 0.45 -0.75 4.62 4.67 2a3wG1 PHE 144 HB2 -0.05 0.10 0.03 -0.04 3.15 3.19 2a3wG1 PHE 144 HB3 -0.04 -0.07 -0.06 -0.04 3.06 2.85 2a3wG1 PHE 144 HD2 -0.11 0.23 -0.27 -0.04 7.28 7.09 2a3wG1 PHE 144 HE2 -0.41 -0.00 -0.27 -0.04 7.38 6.66 2a3wG1 PHE 144 HZ -0.67 0.09 -0.19 -0.04 7.32 6.52 2a3wG1 ASP 145 H 0.15 0.21 0.10 -0.55 8.40 8.31 2a3wG1 ASP 145 HA 0.07 0.12 0.86 -0.75 4.63 4.92 2a3wG1 ASP 145 HB2 0.05 0.15 -0.16 -0.04 2.71 2.70 2a3wG1 ASP 145 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 2a3wG1 ARG 146 H 0.05 0.20 0.10 -0.55 8.46 8.25 2a3wG1 ARG 146 HA 0.03 0.33 0.39 -0.75 4.34 4.34 2a3wG1 ARG 146 HB2 0.04 -0.02 0.03 -0.04 1.90 1.91 2a3wG1 ARG 146 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 2a3wG1 ARG 146 HG2 0.02 0.05 -0.16 -0.04 1.67 1.53 2a3wG1 ARG 146 HG3 0.03 -0.08 -0.29 -0.04 1.67 1.29 2a3wG1 ARG 146 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 2a3wG1 ARG 146 HD3 0.02 0.04 -0.10 -0.04 3.22 3.13 2a3wG1 SER 147 H 0.04 0.05 -0.21 -0.55 8.46 7.79 2a3wG1 SER 147 HA 0.03 0.11 0.39 -0.75 4.49 4.27 2a3wG1 SER 147 HB2 0.04 0.05 0.12 -0.04 3.95 4.11 2a3wG1 SER 147 HB3 0.03 -0.04 0.07 -0.04 3.93 3.94 2a3wG1 GLN 148 H 0.06 0.39 -0.51 -0.55 8.47 7.87 2a3wG1 GLN 148 HA 0.12 0.39 0.82 -0.75 4.36 4.93 2a3wG1 GLN 148 HB2 0.11 0.00 0.03 -0.04 2.15 2.25 2a3wG1 GLN 148 HB3 0.23 -0.12 0.05 -0.04 2.02 2.14 2a3wG1 GLN 148 HG2 0.23 0.09 -0.22 -0.04 2.40 2.46 2a3wG1 GLN 148 HG3 0.10 -0.13 -0.34 -0.04 2.39 1.98 2a3wG1 GLN 148 HE21 -0.08 0.01 -0.12 -0.04 6.97 6.74 2a3wG1 GLN 148 HE22 0.15 0.03 -0.14 -0.04 7.69 7.68 2a3wG1 SER 149 H 0.03 0.34 -0.00 -0.55 8.46 8.28 2a3wG1 SER 149 HA -0.03 -0.00 0.50 -0.75 4.49 4.21 2a3wG1 SER 149 HB2 -0.05 0.14 0.19 -0.04 3.95 4.19 2a3wG1 SER 149 HB3 -0.02 -0.04 0.26 -0.04 3.93 4.09 2a3wG1 PHE 150 H -0.05 0.33 0.14 -0.55 8.34 8.20 2a3wG1 PHE 150 HA -0.30 0.10 0.72 -0.75 4.62 4.38 2a3wG1 PHE 150 HB2 -0.16 0.26 0.05 -0.04 3.15 3.26 2a3wG1 PHE 150 HB3 -0.49 -0.15 0.18 -0.04 3.06 2.56 2a3wG1 PHE 150 HD2 -0.54 -0.00 -0.21 -0.04 7.28 6.49 2a3wG1 PHE 150 HE2 0.04 -0.03 -0.47 -0.04 7.38 6.88 2a3wG1 PHE 150 HZ 0.02 -0.04 -0.19 -0.04 7.32 7.07 2a3wG1 VAL 151 H -0.82 0.20 0.11 -0.55 8.24 7.18 2a3wG1 VAL 151 HA -0.26 0.29 0.88 -0.75 4.13 4.28 2a3wG1 VAL 151 HB -0.32 -0.09 0.08 -0.04 2.12 1.74 2a3wG1 VAL 151 HG13 -0.16 -0.01 -0.21 -0.04 0.97 0.56 2a3wG1 VAL 151 HG23 -0.13 0.05 -0.34 -0.04 0.95 0.48 2a3wG1 GLY 152 H -0.16 0.66 0.30 -0.55 8.43 8.68 2a3wG1 GLY 152 HA2 -0.22 -0.02 0.38 -0.51 4.01 3.64 2a3wG1 GLY 152 HA3 -0.46 0.19 0.96 -0.51 4.01 4.19 2a3wG1 GLU 153 H 0.21 0.51 0.32 -0.55 8.60 9.09 2a3wG1 GLU 153 HA 0.46 0.42 1.14 -0.75 4.29 5.56 2a3wG1 GLU 153 HB2 0.42 -0.07 0.09 -0.04 2.09 2.49 2a3wG1 GLU 153 HB3 0.61 0.02 -0.02 -0.04 1.99 2.56 2a3wG1 GLU 153 HG2 0.21 0.06 -0.23 -0.04 2.34 2.34 2a3wG1 GLU 153 HG3 0.05 -0.03 -0.14 -0.04 2.34 2.18 2a3wG1 ILE 154 H 0.49 0.61 0.40 -0.55 8.25 9.20 2a3wG1 ILE 154 HA 0.34 0.37 1.04 -0.75 4.18 5.18 2a3wG1 ILE 154 HB 0.39 -0.07 0.14 -0.04 1.89 2.31 2a3wG1 ILE 154 HG12 -0.20 0.06 0.07 -0.04 1.49 1.38 2a3wG1 ILE 154 HG13 -0.16 -0.07 -0.45 -0.04 1.21 0.48 2a3wG1 ILE 154 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 2a3wG1 ILE 154 HD13 -0.71 -0.00 -0.01 -0.04 0.88 0.11 2a3wG1 GLY 155 H 0.08 0.60 0.35 -0.55 8.43 8.92 2a3wG1 GLY 155 HA2 -1.09 0.13 0.78 -0.51 4.01 3.32 2a3wG1 GLY 155 HA3 -0.34 0.10 0.44 -0.51 4.01 3.70 2a3wG1 ASP 156 H -2.65 0.25 0.22 -0.55 8.40 5.68 2a3wG1 ASP 156 HA -0.77 0.01 0.34 -0.75 4.63 3.46 2a3wG1 ASP 156 HB2 -0.12 0.03 -0.29 -0.04 2.71 2.29 2a3wG1 ASP 156 HB3 0.10 0.06 0.15 -0.04 2.70 2.97 2a3wG1 LEU 157 H -1.28 0.02 -0.13 -0.55 8.37 6.42 2a3wG1 LEU 157 HA 0.07 0.44 0.93 -0.75 4.35 5.03 2a3wG1 LEU 157 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 2a3wG1 LEU 157 HB3 0.13 -0.09 0.04 -0.04 1.64 1.68 2a3wG1 LEU 157 HG 0.29 -0.03 -0.13 -0.04 1.64 1.72 2a3wG1 LEU 157 HD13 0.13 -0.00 -0.38 -0.04 0.93 0.64 2a3wG1 LEU 157 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 2a3wG1 TYR 158 H 0.15 0.83 0.45 -0.55 8.29 9.17 2a3wG1 TYR 158 HA -0.20 0.16 0.75 -0.75 4.56 4.52 2a3wG1 TYR 158 HB2 -0.32 -0.01 0.09 -0.04 3.06 2.78 2a3wG1 TYR 158 HB3 -1.31 0.02 0.03 -0.04 2.98 1.67 2a3wG1 TYR 158 HD2 -0.08 0.18 -0.10 -0.04 7.15 7.11 2a3wG1 TYR 158 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 2a3wG1 MET 159 H -0.29 0.69 0.35 -0.55 8.47 8.67 2a3wG1 MET 159 HA 0.05 0.39 1.18 -0.75 4.52 5.38 2a3wG1 MET 159 HB2 -0.00 0.00 -0.08 -0.04 2.15 2.03 2a3wG1 MET 159 HB3 0.04 -0.17 0.11 -0.04 2.03 1.97 2a3wG1 MET 159 HG2 0.16 0.06 -0.05 -0.04 2.63 2.76 2a3wG1 MET 159 HG3 0.10 0.06 0.06 -0.04 2.56 2.74 2a3wG1 MET 159 HE3 -0.27 0.01 -0.12 -0.04 2.10 1.68 2a3wG1 TRP 160 H 0.55 0.72 0.44 -0.55 7.97 9.13 2a3wG1 TRP 160 HA 0.12 -0.04 1.00 -0.75 4.62 4.95 2a3wG1 TRP 160 HB2 0.08 0.06 0.17 -0.04 3.23 3.49 2a3wG1 TRP 160 HB3 0.07 -0.03 0.10 -0.04 3.23 3.33 2a3wG1 TRP 160 HD1 0.06 0.02 0.06 -0.04 7.22 7.32 2a3wG1 TRP 160 HE1 0.02 0.31 -0.49 -0.04 10.20 10.00 2a3wG1 TRP 160 HE3 0.09 0.13 -0.09 -0.04 7.59 7.68 2a3wG1 TRP 160 HZ2 -0.15 0.09 -0.05 -0.04 7.44 7.28 2a3wG1 TRP 160 HZ3 0.07 -0.01 -0.13 -0.04 7.13 7.03 2a3wG1 TRP 160 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 2a3wG1 ASP 161 H 0.28 0.13 0.15 -0.55 8.40 8.41 2a3wG1 ASP 161 HA 0.27 0.28 0.84 -0.75 4.63 5.26 2a3wG1 ASP 161 HB2 0.17 0.06 0.23 -0.04 2.71 3.12 2a3wG1 ASP 161 HB3 0.17 -0.01 0.07 -0.04 2.70 2.89 2a3wG1 SER 162 H 0.26 0.13 -0.55 -0.55 8.46 7.75 2a3wG1 SER 162 HA 0.07 0.13 0.51 -0.75 4.49 4.45 2a3wG1 SER 162 HB2 0.01 0.03 -0.01 -0.04 3.95 3.93 2a3wG1 SER 162 HB3 0.07 0.07 -0.23 -0.04 3.93 3.80 2a3wG1 VAL 163 H -0.04 0.16 0.02 -0.55 8.24 7.82 2a3wG1 VAL 163 HA -0.09 0.15 0.59 -0.75 4.13 4.02 2a3wG1 VAL 163 HB -0.09 -0.03 0.09 -0.04 2.12 2.05 2a3wG1 VAL 163 HG13 -0.09 0.02 -0.19 -0.04 0.97 0.68 2a3wG1 VAL 163 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 2a3wG1 LEU 164 H -0.18 0.15 0.05 -0.55 8.37 7.84 2a3wG1 LEU 164 HA -0.29 0.09 0.40 -0.75 4.35 3.80 2a3wG1 LEU 164 HB2 -0.41 -0.02 0.06 -0.04 1.64 1.23 2a3wG1 LEU 164 HB3 -0.47 0.01 -0.16 -0.04 1.64 0.97 2a3wG1 LEU 164 HG -0.69 -0.01 -0.06 -0.04 1.64 0.84 2a3wG1 LEU 164 HD13 -0.97 0.01 -0.11 -0.04 0.93 -0.18 2a3wG1 LEU 164 HD23 -1.45 0.00 -0.19 -0.04 0.89 -0.80 2a3wG1 PRO 165 HA -0.13 0.20 0.58 -0.51 4.44 4.58 2a3wG1 PRO 165 HB2 -0.12 -0.07 0.03 -0.04 2.28 2.07 2a3wG1 PRO 165 HB3 -0.10 0.11 0.12 -0.04 2.02 2.10 2a3wG1 PRO 165 HG2 -0.18 -0.15 0.08 -0.04 2.03 1.73 2a3wG1 PRO 165 HG3 -0.13 0.11 0.07 -0.04 2.03 2.05 2a3wG1 PRO 165 HD2 -0.26 0.04 0.21 -0.04 3.68 3.63 2a3wG1 PRO 165 HD3 -0.16 0.29 0.19 -0.04 3.65 3.93 2a3wG1 PRO 166 HA -0.79 0.09 0.31 -0.51 4.44 3.54 2a3wG1 PRO 166 HB2 -0.06 -0.00 0.05 -0.04 2.28 2.23 2a3wG1 PRO 166 HB3 0.05 0.11 0.06 -0.04 2.02 2.19 2a3wG1 PRO 166 HG2 0.06 0.06 0.08 -0.04 2.03 2.19 2a3wG1 PRO 166 HG3 0.22 0.10 0.08 -0.04 2.03 2.39 2a3wG1 PRO 166 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 2a3wG1 PRO 166 HD3 -0.02 0.20 0.20 -0.04 3.65 3.98 2a3wG1 GLU 167 H -0.16 0.12 -0.24 -0.55 8.60 7.77 2a3wG1 GLU 167 HA -0.13 0.11 0.41 -0.75 4.29 3.92 2a3wG1 GLU 167 HB2 -0.09 0.06 0.02 -0.04 2.09 2.04 2a3wG1 GLU 167 HB3 -0.08 0.03 0.06 -0.04 1.99 1.96 2a3wG1 GLU 167 HG2 -0.15 -0.10 -0.04 -0.04 2.34 2.02 2a3wG1 GLU 167 HG3 -0.09 0.06 -0.06 -0.04 2.34 2.20 2a3wG1 ASN 168 H -0.25 0.26 -0.19 -0.55 8.53 7.81 2a3wG1 ASN 168 HA -0.22 0.10 0.49 -0.75 4.76 4.38 2a3wG1 ASN 168 HB2 -0.37 0.10 0.06 -0.04 2.88 2.64 2a3wG1 ASN 168 HB3 -0.45 -0.02 -0.00 -0.04 2.79 2.28 2a3wG1 ASN 168 HD21 -0.13 0.04 -0.04 -0.04 7.03 6.86 2a3wG1 ASN 168 HD22 -0.16 0.01 -0.12 -0.04 7.74 7.44 2a3wG1 ILE 169 H -0.45 0.41 -0.26 -0.55 8.25 7.40 2a3wG1 ILE 169 HA -0.34 0.02 0.44 -0.75 4.18 3.54 2a3wG1 ILE 169 HB -1.01 0.19 0.02 -0.04 1.89 1.05 2a3wG1 ILE 169 HG12 -0.60 -0.00 -0.27 -0.04 1.49 0.58 2a3wG1 ILE 169 HG13 -1.19 0.03 -0.25 -0.04 1.21 -0.24 2a3wG1 ILE 169 HG23 -0.77 -0.01 -0.20 -0.04 0.93 -0.09 2a3wG1 ILE 169 HD13 -0.47 -0.01 -0.13 -0.04 0.88 0.23 2a3wG1 LEU 170 H -0.29 0.51 -0.18 -0.55 8.37 7.86 2a3wG1 LEU 170 HA -0.01 0.02 0.40 -0.75 4.35 4.00 2a3wG1 LEU 170 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 2a3wG1 LEU 170 HB3 -0.07 0.07 0.03 -0.04 1.64 1.62 2a3wG1 LEU 170 HG 0.08 -0.04 0.03 -0.04 1.64 1.67 2a3wG1 LEU 170 HD13 0.07 -0.00 0.02 -0.04 0.93 0.97 2a3wG1 LEU 170 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2a3wG1 SER 171 H -0.14 0.49 -0.18 -0.55 8.46 8.08 2a3wG1 SER 171 HA -0.08 0.03 0.34 -0.75 4.49 4.03 2a3wG1 SER 171 HB2 -0.13 -0.01 0.16 -0.04 3.95 3.93 2a3wG1 SER 171 HB3 -0.08 0.37 -0.04 -0.04 3.93 4.15 2a3wG1 ALA 172 H -0.11 0.46 -0.35 -0.55 8.40 7.86 2a3wG1 ALA 172 HA -0.02 -0.02 0.23 -0.75 4.34 3.77 2a3wG1 ALA 172 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2a3wG1 TYR 173 H -0.04 0.45 -0.25 -0.55 8.29 7.90 2a3wG1 TYR 173 HA -1.21 -0.01 0.35 -0.75 4.56 2.94 2a3wG1 TYR 173 HB2 -0.24 -0.07 -0.01 -0.04 3.06 2.70 2a3wG1 TYR 173 HB3 -0.17 0.14 0.08 -0.04 2.98 2.99 2a3wG1 TYR 173 HD2 -0.23 -0.01 -0.05 -0.04 7.15 6.82 2a3wG1 TYR 173 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 2a3wG1 GLN 174 H -0.14 0.50 -0.30 -0.55 8.47 7.99 2a3wG1 GLN 174 HA -0.37 0.06 0.47 -0.75 4.36 3.77 2a3wG1 GLN 174 HB2 -0.11 0.04 0.04 -0.04 2.15 2.08 2a3wG1 GLN 174 HB3 -0.13 -0.05 0.11 -0.04 2.02 1.91 2a3wG1 GLN 174 HG2 -0.18 -0.03 -0.04 -0.04 2.40 2.11 2a3wG1 GLN 174 HG3 -0.08 0.11 -0.01 -0.04 2.39 2.37 2a3wG1 GLN 174 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2a3wG1 GLN 174 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2a3wG1 GLY 175 H -0.15 0.32 -0.71 -0.55 8.43 7.34 2a3wG1 GLY 175 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 2a3wG1 GLY 175 HA3 -0.08 0.03 0.37 -0.51 4.01 3.82 2a3wG1 THR 176 H -0.07 0.65 -0.18 -0.55 8.28 8.12 2a3wG1 THR 176 HA -0.03 0.16 0.64 -0.75 4.39 4.40 2a3wG1 THR 176 HB -0.03 -0.07 0.09 -0.04 4.32 4.26 2a3wG1 THR 176 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 2a3wG1 PRO 177 HA -0.02 -0.01 0.31 -0.51 4.44 4.20 2a3wG1 PRO 177 HB2 -0.34 0.10 -0.13 -0.04 2.28 1.87 2a3wG1 PRO 177 HB3 -0.14 -0.01 0.03 -0.04 2.02 1.86 2a3wG1 PRO 177 HG2 -0.39 -0.01 -0.08 -0.04 2.03 1.51 2a3wG1 PRO 177 HG3 -0.60 0.02 -0.05 -0.04 2.03 1.36 2a3wG1 PRO 177 HD2 -0.05 0.18 -0.18 -0.04 3.68 3.60 2a3wG1 PRO 177 HD3 -0.07 0.11 -0.20 -0.04 3.65 3.45 2a3wG1 LEU 178 H 0.08 0.04 0.10 -0.55 8.37 8.04 2a3wG1 LEU 178 HA 0.09 0.14 0.53 -0.75 4.35 4.35 2a3wG1 LEU 178 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.56 2a3wG1 LEU 178 HB3 0.18 0.11 -0.04 -0.04 1.64 1.84 2a3wG1 LEU 178 HG 0.01 0.06 0.04 -0.04 1.64 1.70 2a3wG1 LEU 178 HD13 -0.10 -0.00 -0.00 -0.04 0.93 0.79 2a3wG1 LEU 178 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 2a3wG1 PRO 179 HA 0.15 -0.00 0.38 -0.51 4.44 4.46 2a3wG1 PRO 179 HB2 0.14 -0.02 -0.01 -0.04 2.28 2.35 2a3wG1 PRO 179 HB3 0.11 0.05 0.03 -0.04 2.02 2.17 2a3wG1 PRO 179 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 2a3wG1 PRO 179 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 2a3wG1 PRO 179 HD2 0.11 0.04 0.18 -0.04 3.68 3.97 2a3wG1 PRO 179 HD3 0.09 0.21 0.19 -0.04 3.65 4.10 2a3wG1 ALA 180 H 0.06 0.13 0.17 -0.55 8.40 8.20 2a3wG1 ALA 180 HA -0.26 0.09 0.88 -0.75 4.34 4.30 2a3wG1 ALA 180 HB3 -0.90 0.07 0.02 -0.04 1.41 0.56 2a3wG1 ASN 181 H 0.02 0.02 0.25 -0.55 8.53 8.28 2a3wG1 ASN 181 HA 0.05 0.25 0.60 -0.75 4.76 4.90 2a3wG1 ASN 181 HB2 0.08 0.05 0.12 -0.04 2.88 3.09 2a3wG1 ASN 181 HB3 0.10 0.03 -0.01 -0.04 2.79 2.87 2a3wG1 ASN 181 HD21 0.15 -0.05 0.03 -0.04 7.03 7.11 2a3wG1 ASN 181 HD22 0.11 0.06 0.01 -0.04 7.74 7.88 2a3wG1 ILE 182 H -0.01 0.36 0.13 -0.55 8.25 8.18 2a3wG1 ILE 182 HA 0.07 0.17 0.94 -0.75 4.18 4.61 2a3wG1 ILE 182 HB 0.08 0.02 -0.03 -0.04 1.89 1.92 2a3wG1 ILE 182 HG12 0.12 0.04 -0.10 -0.04 1.49 1.51 2a3wG1 ILE 182 HG13 0.13 -0.19 -0.21 -0.04 1.21 0.89 2a3wG1 ILE 182 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 2a3wG1 ILE 182 HD13 0.18 0.03 -0.25 -0.04 0.88 0.80 2a3wG1 LEU 183 H -0.05 0.32 0.25 -0.55 8.37 8.35 2a3wG1 LEU 183 HA 0.03 0.24 0.73 -0.75 4.35 4.60 2a3wG1 LEU 183 HB2 0.06 -0.09 -0.01 -0.04 1.64 1.56 2a3wG1 LEU 183 HB3 0.05 0.01 -0.20 -0.04 1.64 1.46 2a3wG1 LEU 183 HG 0.17 0.00 -0.12 -0.04 1.64 1.65 2a3wG1 LEU 183 HD13 0.09 0.03 -0.15 -0.04 0.93 0.86 2a3wG1 LEU 183 HD23 0.32 -0.01 -0.18 -0.04 0.89 0.97 2a3wG1 ASP 184 H 0.00 0.32 0.04 -0.55 8.40 8.22 2a3wG1 ASP 184 HA -0.13 0.09 0.94 -0.75 4.63 4.77 2a3wG1 ASP 184 HB2 0.02 0.24 -0.15 -0.04 2.71 2.78 2a3wG1 ASP 184 HB3 0.04 0.09 0.03 -0.04 2.70 2.82 2a3wG1 TRP 185 H -0.82 0.29 0.15 -0.55 7.97 7.04 2a3wG1 TRP 185 HA -0.24 0.09 0.41 -0.75 4.62 4.12 2a3wG1 TRP 185 HB2 -0.90 0.21 0.07 -0.04 3.23 2.56 2a3wG1 TRP 185 HB3 -0.36 0.00 0.01 -0.04 3.23 2.84 2a3wG1 TRP 185 HD1 -0.05 -0.02 -0.21 -0.04 7.22 6.91 2a3wG1 TRP 185 HE1 -0.14 0.41 0.21 -0.04 10.20 10.64 2a3wG1 TRP 185 HE3 -0.17 0.16 0.03 -0.04 7.59 7.57 2a3wG1 TRP 185 HZ2 -0.36 0.19 0.06 -0.04 7.44 7.28 2a3wG1 TRP 185 HZ3 0.04 0.05 -0.07 -0.04 7.13 7.10 2a3wG1 TRP 185 HH2 -0.62 0.04 -0.00 -0.04 7.19 6.57 2a3wG1 GLN 186 H 0.11 0.08 -0.28 -0.55 8.47 7.83 2a3wG1 GLN 186 HA -0.03 -0.08 0.69 -0.75 4.36 4.19 2a3wG1 GLN 186 HB2 0.15 0.04 0.01 -0.04 2.15 2.30 2a3wG1 GLN 186 HB3 0.08 0.05 0.14 -0.04 2.02 2.24 2a3wG1 GLN 186 HG2 0.16 -0.04 -0.00 -0.04 2.40 2.48 2a3wG1 GLN 186 HG3 0.33 -0.11 -0.06 -0.04 2.39 2.51 2a3wG1 GLN 186 HE21 0.16 0.12 -0.05 -0.04 6.97 7.15 2a3wG1 GLN 186 HE22 0.50 -0.07 -0.05 -0.04 7.69 8.03 2a3wG1 ALA 187 H -0.01 0.32 -0.50 -0.55 8.40 7.67 2a3wG1 ALA 187 HA 0.02 0.10 0.21 -0.75 4.34 3.92 2a3wG1 ALA 187 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 2a3wG1 LEU 188 H -0.05 0.62 0.19 -0.55 8.37 8.59 2a3wG1 LEU 188 HA 0.02 0.05 0.74 -0.75 4.35 4.40 2a3wG1 LEU 188 HB2 -0.20 0.04 0.13 -0.04 1.64 1.56 2a3wG1 LEU 188 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.64 2a3wG1 LEU 188 HG 0.13 0.05 -0.19 -0.04 1.64 1.59 2a3wG1 LEU 188 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 2a3wG1 LEU 188 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 2a3wG1 ASN 189 H -0.08 0.24 0.26 -0.55 8.53 8.40 2a3wG1 ASN 189 HA -0.22 0.12 0.86 -0.75 4.76 4.76 2a3wG1 ASN 189 HB2 -0.93 0.05 0.14 -0.04 2.88 2.10 2a3wG1 ASN 189 HB3 -0.27 0.10 0.29 -0.04 2.79 2.87 2a3wG1 ASN 189 HD21 -0.17 -0.03 -0.02 -0.04 7.03 6.76 2a3wG1 ASN 189 HD22 -0.76 0.02 -0.01 -0.04 7.74 6.96 2a3wG1 TYR 190 H -0.36 0.28 0.15 -0.55 8.29 7.81 2a3wG1 TYR 190 HA -0.05 0.32 1.06 -0.75 4.56 5.15 2a3wG1 TYR 190 HB2 -0.01 0.02 -0.05 -0.04 3.06 2.98 2a3wG1 TYR 190 HB3 0.06 -0.05 -0.32 -0.04 2.98 2.63 2a3wG1 TYR 190 HD2 -0.04 -0.01 -0.35 -0.04 7.15 6.71 2a3wG1 TYR 190 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.71 2a3wG1 GLU 191 H 0.06 0.58 0.29 -0.55 8.60 8.99 2a3wG1 GLU 191 HA -0.05 0.15 0.88 -0.75 4.29 4.51 2a3wG1 GLU 191 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.08 2a3wG1 GLU 191 HB3 -0.05 0.06 0.00 -0.04 1.99 1.96 2a3wG1 GLU 191 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.26 2a3wG1 GLU 191 HG3 -0.07 -0.03 -0.39 -0.04 2.34 1.81 2a3wG1 ILE 192 H 0.05 0.17 0.12 -0.55 8.25 8.04 2a3wG1 ILE 192 HA -0.16 0.15 0.88 -0.75 4.18 4.29 2a3wG1 ILE 192 HB 0.04 -0.03 0.16 -0.04 1.89 2.02 2a3wG1 ILE 192 HG12 -0.22 0.01 -0.06 -0.04 1.49 1.19 2a3wG1 ILE 192 HG13 -0.02 -0.07 -0.12 -0.04 1.21 0.96 2a3wG1 ILE 192 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.70 2a3wG1 ILE 192 HD13 0.16 0.02 -0.04 -0.04 0.88 0.98 2a3wG1 ARG 193 H -0.26 0.71 0.31 -0.55 8.46 8.67 2a3wG1 ARG 193 HA -0.10 0.09 0.88 -0.75 4.34 4.46 2a3wG1 ARG 193 HB2 -1.00 0.05 0.12 -0.04 1.90 1.03 2a3wG1 ARG 193 HB3 -0.14 -0.03 0.02 -0.04 1.80 1.62 2a3wG1 ARG 193 HG2 -0.18 -0.02 -0.60 -0.04 1.67 0.83 2a3wG1 ARG 193 HG3 -0.17 -0.01 -0.11 -0.04 1.67 1.34 2a3wG1 ARG 193 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 2a3wG1 ARG 193 HD3 -0.04 0.05 0.08 -0.04 3.22 3.26 2a3wG1 GLY 194 H -0.01 0.14 0.09 -0.55 8.43 8.11 2a3wG1 GLY 194 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 2a3wG1 GLY 194 HA3 0.06 0.04 0.53 -0.51 4.01 4.13 2a3wG1 TYR 195 H 0.17 0.08 0.11 -0.55 8.29 8.10 2a3wG1 TYR 195 HA -0.02 0.13 0.48 -0.75 4.56 4.40 2a3wG1 TYR 195 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 2a3wG1 TYR 195 HB3 0.01 -0.01 0.22 -0.04 2.98 3.16 2a3wG1 TYR 195 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.08 2a3wG1 TYR 195 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.75 2a3wG1 VAL 196 H -0.02 0.42 0.21 -0.55 8.24 8.29 2a3wG1 VAL 196 HA -0.38 0.32 0.82 -0.75 4.13 4.13 2a3wG1 VAL 196 HB -0.24 -0.05 -0.03 -0.04 2.12 1.75 2a3wG1 VAL 196 HG13 -0.79 -0.00 -0.21 -0.04 0.97 -0.08 2a3wG1 VAL 196 HG23 -0.19 0.02 -0.41 -0.04 0.95 0.32 2a3wG1 ILE 197 H -0.24 0.63 0.32 -0.55 8.25 8.41 2a3wG1 ILE 197 HA -0.03 0.16 1.01 -0.75 4.18 4.57 2a3wG1 ILE 197 HB -0.11 -0.01 0.08 -0.04 1.89 1.80 2a3wG1 ILE 197 HG12 -0.30 -0.08 -0.30 -0.04 1.49 0.76 2a3wG1 ILE 197 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.04 2a3wG1 ILE 197 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2a3wG1 ILE 197 HD13 0.11 0.04 -0.05 -0.04 0.88 0.94 2a3wG1 ILE 198 H 0.02 0.15 0.18 -0.55 8.25 8.04 2a3wG1 ILE 198 HA 0.00 0.35 1.00 -0.75 4.18 4.77 2a3wG1 ILE 198 HB -0.00 -0.04 0.17 -0.04 1.89 1.98 2a3wG1 ILE 198 HG12 -0.23 0.04 -0.04 -0.04 1.49 1.22 2a3wG1 ILE 198 HG13 0.09 -0.09 -0.09 -0.04 1.21 1.09 2a3wG1 ILE 198 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.68 2a3wG1 ILE 198 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 2a3wG1 LYS 199 H 0.02 0.45 0.30 -0.55 8.42 8.65 2a3wG1 LYS 199 HA 0.02 0.18 0.81 -0.75 4.32 4.57 2a3wG1 LYS 199 HB2 0.07 -0.05 -0.05 -0.04 1.87 1.80 2a3wG1 LYS 199 HB3 0.06 0.12 0.03 -0.04 1.79 1.95 2a3wG1 LYS 199 HG2 0.02 0.04 -0.45 -0.04 1.46 1.03 2a3wG1 LYS 199 HG3 0.04 -0.05 -0.12 -0.04 1.46 1.29 2a3wG1 LYS 199 HD2 0.04 -0.04 0.00 -0.04 1.69 1.66 2a3wG1 LYS 199 HD3 0.03 0.05 0.11 -0.04 1.68 1.83 2a3wG1 LYS 199 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 2a3wG1 LYS 199 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2a3wG1 PRO 200 HA -0.01 0.30 0.73 -0.51 4.44 4.95 2a3wG1 PRO 200 HB2 0.00 -0.04 -0.07 -0.04 2.28 2.14 2a3wG1 PRO 200 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 2a3wG1 PRO 200 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2a3wG1 PRO 200 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2a3wG1 PRO 200 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 2a3wG1 PRO 200 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2a3wG1 LEU 201 H -0.07 0.66 0.15 -0.55 8.37 8.57 2a3wG1 LEU 201 HA -0.27 0.01 0.57 -0.75 4.35 3.90 2a3wG1 LEU 201 HB2 -0.27 0.02 -0.22 -0.04 1.64 1.13 2a3wG1 LEU 201 HB3 -0.20 0.05 -0.01 -0.04 1.64 1.44 2a3wG1 LEU 201 HG -0.56 -0.08 -0.33 -0.04 1.64 0.63 2a3wG1 LEU 201 HD13 -1.66 -0.01 -0.15 -0.04 0.93 -0.93 2a3wG1 LEU 201 HD23 -0.31 0.01 -0.07 -0.04 0.89 0.47 2a3wG1 VAL 202 H -0.19 0.12 0.10 -0.55 8.24 7.72 2a3wG1 VAL 202 HA -0.06 0.30 0.92 -0.75 4.13 4.53 2a3wG1 VAL 202 HB 0.07 0.01 0.08 -0.04 2.12 2.23 2a3wG1 VAL 202 HG13 0.04 0.05 -0.21 -0.04 0.97 0.81 2a3wG1 VAL 202 HG23 0.24 -0.00 -0.11 -0.04 0.95 1.04 2a3wG1 TRP 203 H -0.67 0.00 -0.05 -0.55 7.97 6.70 2a3wG1 TRP 203 HA -0.03 0.27 0.70 -0.75 4.62 4.81 2a3wG1 TRP 203 HB2 -0.30 0.03 0.11 -0.04 3.23 3.03 2a3wG1 TRP 203 HB3 -0.05 0.03 -0.02 -0.04 3.23 3.15 2a3wG1 TRP 203 HD1 0.19 0.02 -0.03 -0.04 7.22 7.35 2a3wG1 TRP 203 HE1 0.20 0.05 -0.07 -0.04 10.20 10.34 2a3wG1 TRP 203 HE3 -0.12 0.04 -0.25 -0.04 7.59 7.22 2a3wG1 TRP 203 HZ2 0.18 -0.02 -0.32 -0.04 7.44 7.25 2a3wG1 TRP 203 HZ3 0.06 0.02 -0.17 -0.04 7.13 7.00 2a3wG1 TRP 203 HH2 0.13 -0.02 -0.50 -0.04 7.19 6.76 2a3wG1 VAL 204 H -0.25 0.10 -0.40 -0.55 8.24 7.14 2a3wG1 VAL 204 HA 0.02 0.25 0.64 -0.75 4.13 4.29 2a3wG1 VAL 204 HB -0.27 -0.03 -0.07 -0.04 2.12 1.71 2a3wG1 VAL 204 HG13 -0.11 0.02 -0.03 -0.04 0.97 0.81 2a3wG1 VAL 204 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.56