============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 71.040 85.343 -15.686 -99.200 -91.000 PHE 58 1.000 39.332 94.320 -13.939 -99.200 -91.000 HIS 75 0.900 39.541 87.841 -4.489 -99.200 -91.000 PHE 93 1.000 50.266 70.706 -28.061 -99.200 -91.000 PHE 105 1.000 42.781 82.065 -7.795 -99.200 -91.000 TYR 114 0.840 53.931 77.701 -6.441 -99.200 -91.000 TRP 116 1.040 57.976 74.240 -1.726 -99.200 -91.000 TRP6 116 1.020 60.244 73.604 -1.570 -99.200 -91.000 PHE 131 1.000 55.881 79.425 -11.049 -99.200 -91.000 PHE 139 1.000 43.995 94.924 -0.281 -99.200 -91.000 PHE 140 1.000 50.471 91.300 -0.346 -99.200 -91.000 TYR 168 0.840 65.478 104.750 -20.475 -99.200 -91.000 TYR 174 0.840 70.321 105.668 -13.448 -99.200 -91.000 TYR 179 0.840 69.069 94.231 -4.380 -99.200 -91.000 PHE 195 1.000 64.562 97.428 -5.352 -99.200 -91.000 HIS 201 0.900 64.057 86.434 1.047 -99.200 -91.000 PHE 208 1.000 63.819 91.197 -21.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1fA1 LEU 1 HA -0.01 -0.02 0.15 -0.75 4.35 3.73 2a1fA1 LEU 1 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.59 2a1fA1 LEU 1 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 2a1fA1 LEU 1 HG -0.00 0.01 0.03 -0.04 1.64 1.64 2a1fA1 LEU 1 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 2a1fA1 LEU 1 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2a1fA1 SER 2 H -0.01 0.06 0.07 -0.55 8.46 8.04 2a1fA1 SER 2 HA -0.02 -0.06 0.45 -0.75 4.49 4.10 2a1fA1 SER 2 HB2 -0.02 0.23 0.15 -0.04 3.95 4.26 2a1fA1 SER 2 HB3 -0.01 -0.12 0.14 -0.04 3.93 3.90 2a1fA1 GLN 3 H -0.02 0.02 0.22 -0.55 8.47 8.14 2a1fA1 GLN 3 HA -0.02 0.20 0.74 -0.75 4.36 4.53 2a1fA1 GLN 3 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.09 2a1fA1 GLN 3 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 2a1fA1 GLN 3 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 2a1fA1 GLN 3 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.30 2a1fA1 GLN 3 HE21 -0.01 -0.10 -0.04 -0.04 6.97 6.78 2a1fA1 GLN 3 HE22 -0.01 0.62 -0.01 -0.04 7.69 8.25 2a1fA1 PRO 4 HA -0.04 0.13 0.41 -0.51 4.44 4.43 2a1fA1 PRO 4 HB2 0.00 0.07 0.05 -0.04 2.28 2.37 2a1fA1 PRO 4 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2a1fA1 PRO 4 HG2 0.00 0.24 0.13 -0.04 2.03 2.36 2a1fA1 PRO 4 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 2a1fA1 PRO 4 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 2a1fA1 PRO 4 HD3 -0.01 0.12 0.27 -0.04 3.65 3.99 2a1fA1 ILE 5 H -0.19 0.67 0.37 -0.55 8.25 8.55 2a1fA1 ILE 5 HA -0.15 0.18 0.89 -0.75 4.18 4.34 2a1fA1 ILE 5 HB -0.34 -0.08 0.10 -0.04 1.89 1.52 2a1fA1 ILE 5 HG12 -0.34 0.06 -0.21 -0.04 1.49 0.96 2a1fA1 ILE 5 HG13 -1.20 0.01 -0.17 -0.04 1.21 -0.20 2a1fA1 ILE 5 HG23 -0.14 0.00 -0.17 -0.04 0.93 0.58 2a1fA1 ILE 5 HD13 -0.40 -0.02 -0.21 -0.04 0.88 0.21 2a1fA1 TYR 6 H -0.04 0.23 -0.01 -0.55 8.29 7.92 2a1fA1 TYR 6 HA 0.00 0.14 0.81 -0.75 4.56 4.75 2a1fA1 TYR 6 HB2 -0.01 0.02 -0.08 -0.04 3.06 2.95 2a1fA1 TYR 6 HB3 0.00 -0.08 -0.10 -0.04 2.98 2.77 2a1fA1 TYR 6 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.05 2a1fA1 TYR 6 HE2 -0.03 0.09 -0.12 -0.04 6.85 6.75 2a1fA1 LYS 7 H 0.14 0.09 0.17 -0.55 8.42 8.26 2a1fA1 LYS 7 HA 0.06 0.26 0.82 -0.75 4.32 4.71 2a1fA1 LYS 7 HB2 0.06 -0.03 0.15 -0.04 1.87 2.01 2a1fA1 LYS 7 HB3 0.04 0.05 0.11 -0.04 1.79 1.95 2a1fA1 LYS 7 HG2 0.03 0.07 -0.00 -0.04 1.46 1.51 2a1fA1 LYS 7 HG3 0.04 -0.03 -0.21 -0.04 1.46 1.22 2a1fA1 LYS 7 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 2a1fA1 LYS 7 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2a1fA1 LYS 7 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2a1fA1 LYS 7 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2a1fA1 ARG 8 H 0.09 0.04 0.15 -0.55 8.46 8.19 2a1fA1 ARG 8 HA 0.04 0.35 0.97 -0.75 4.34 4.95 2a1fA1 ARG 8 HB2 0.05 0.06 -0.13 -0.04 1.90 1.84 2a1fA1 ARG 8 HB3 0.05 -0.07 0.16 -0.04 1.80 1.90 2a1fA1 ARG 8 HG2 0.05 -0.11 -0.26 -0.04 1.67 1.31 2a1fA1 ARG 8 HG3 0.05 0.04 -0.04 -0.04 1.67 1.68 2a1fA1 ARG 8 HD2 0.06 0.20 -0.22 -0.04 3.22 3.22 2a1fA1 ARG 8 HD3 0.08 0.02 -0.15 -0.04 3.22 3.13 2a1fA1 ILE 9 H 0.02 0.70 0.34 -0.55 8.25 8.75 2a1fA1 ILE 9 HA -0.10 0.14 1.04 -0.75 4.18 4.51 2a1fA1 ILE 9 HB -0.11 -0.05 -0.04 -0.04 1.89 1.65 2a1fA1 ILE 9 HG12 0.00 0.17 0.03 -0.04 1.49 1.65 2a1fA1 ILE 9 HG13 -0.00 -0.08 -0.27 -0.04 1.21 0.82 2a1fA1 ILE 9 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.58 2a1fA1 ILE 9 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 2a1fA1 LEU 10 H -0.04 0.55 0.30 -0.55 8.37 8.63 2a1fA1 LEU 10 HA 0.06 0.27 0.70 -0.75 4.35 4.62 2a1fA1 LEU 10 HB2 0.07 0.06 -0.01 -0.04 1.64 1.71 2a1fA1 LEU 10 HB3 0.03 -0.01 0.19 -0.04 1.64 1.80 2a1fA1 LEU 10 HG 0.13 0.04 -0.22 -0.04 1.64 1.55 2a1fA1 LEU 10 HD13 0.18 -0.00 -0.18 -0.04 0.93 0.90 2a1fA1 LEU 10 HD23 0.06 -0.03 -0.23 -0.04 0.89 0.66 2a1fA1 LEU 11 H 0.04 0.75 0.25 -0.55 8.37 8.87 2a1fA1 LEU 11 HA 0.09 0.20 0.91 -0.75 4.35 4.80 2a1fA1 LEU 11 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 2a1fA1 LEU 11 HB3 0.05 0.06 0.22 -0.04 1.64 1.93 2a1fA1 LEU 11 HG 0.09 -0.09 -0.26 -0.04 1.64 1.34 2a1fA1 LEU 11 HD13 0.27 0.03 -0.06 -0.04 0.93 1.13 2a1fA1 LEU 11 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 2a1fA1 LYS 12 H 0.09 0.59 0.27 -0.55 8.42 8.81 2a1fA1 LYS 12 HA 0.06 0.19 1.00 -0.75 4.32 4.82 2a1fA1 LYS 12 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 2a1fA1 LYS 12 HB3 0.06 0.01 0.18 -0.04 1.79 2.00 2a1fA1 LYS 12 HG2 0.04 0.12 -0.16 -0.04 1.46 1.42 2a1fA1 LYS 12 HG3 0.05 -0.09 -0.15 -0.04 1.46 1.22 2a1fA1 LYS 12 HD2 0.04 0.01 -0.09 -0.04 1.69 1.62 2a1fA1 LYS 12 HD3 0.03 0.05 -0.37 -0.04 1.68 1.36 2a1fA1 LYS 12 HE2 0.03 -0.07 -0.34 -0.04 2.99 2.57 2a1fA1 LYS 12 HE3 0.04 -0.12 -0.25 -0.04 2.99 2.62 2a1fA1 LEU 13 H 0.04 0.70 0.35 -0.55 8.37 8.92 2a1fA1 LEU 13 HA 0.01 0.17 0.97 -0.75 4.35 4.73 2a1fA1 LEU 13 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 2a1fA1 LEU 13 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2a1fA1 LEU 13 HG 0.05 -0.01 -0.32 -0.04 1.64 1.32 2a1fA1 LEU 13 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2a1fA1 LEU 13 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2a1fA1 SER 14 H -0.01 0.28 0.13 -0.55 8.46 8.32 2a1fA1 SER 14 HA 0.02 -0.01 0.69 -0.75 4.49 4.43 2a1fA1 SER 14 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 2a1fA1 SER 14 HB3 0.00 0.19 0.14 -0.04 3.93 4.22 2a1fA1 GLY 15 H 0.02 -0.06 0.10 -0.55 8.43 7.95 2a1fA1 GLY 15 HA2 0.02 0.31 0.41 -0.51 4.01 4.24 2a1fA1 GLY 15 HA3 0.03 -0.20 0.05 -0.51 4.01 3.38 2a1fA1 GLU 16 H 0.01 -0.02 -0.26 -0.55 8.60 7.78 2a1fA1 GLU 16 HA 0.00 0.13 0.27 -0.75 4.29 3.94 2a1fA1 GLU 16 HB2 -0.01 -0.07 -0.05 -0.04 2.09 1.92 2a1fA1 GLU 16 HB3 -0.01 0.14 -0.04 -0.04 1.99 2.04 2a1fA1 GLU 16 HG2 -0.01 0.11 -0.05 -0.04 2.34 2.35 2a1fA1 GLU 16 HG3 -0.00 0.10 -0.16 -0.04 2.34 2.23 2a1fA1 ALA 17 H -0.00 0.24 -0.60 -0.55 8.40 7.49 2a1fA1 ALA 17 HA -0.01 0.13 0.45 -0.75 4.34 4.15 2a1fA1 ALA 17 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2a1fA1 LEU 18 H 0.01 0.35 -0.26 -0.55 8.37 7.92 2a1fA1 LEU 18 HA 0.01 0.17 0.69 -0.75 4.35 4.46 2a1fA1 LEU 18 HB2 0.01 0.07 0.02 -0.04 1.64 1.71 2a1fA1 LEU 18 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 2a1fA1 LEU 18 HG 0.01 0.01 0.00 -0.04 1.64 1.63 2a1fA1 LEU 18 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2a1fA1 LEU 18 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 2a1fA1 GLN 19 H 0.00 0.19 -0.47 -0.55 8.47 7.64 2a1fA1 GLN 19 HA 0.01 0.16 0.10 -0.75 4.36 3.88 2a1fA1 GLN 19 HB2 0.00 0.22 0.01 -0.04 2.15 2.34 2a1fA1 GLN 19 HB3 0.00 0.00 -0.25 -0.04 2.02 1.73 2a1fA1 GLN 19 HG2 0.01 -0.05 -0.22 -0.04 2.40 2.09 2a1fA1 GLN 19 HG3 0.01 -0.12 -0.08 -0.04 2.39 2.16 2a1fA1 GLN 19 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 2a1fA1 GLN 19 HE22 0.00 -0.04 0.11 -0.04 7.69 7.72 2a1fA1 GLY 20 H 0.01 0.24 0.02 -0.55 8.43 8.15 2a1fA1 GLY 20 HA2 0.00 0.17 0.55 -0.51 4.01 4.23 2a1fA1 GLY 20 HA3 0.01 -0.01 0.35 -0.51 4.01 3.84 2a1fA1 GLU 21 H 0.00 0.16 0.16 -0.55 8.60 8.38 2a1fA1 GLU 21 HA -0.00 0.17 0.58 -0.75 4.29 4.29 2a1fA1 GLU 21 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 2a1fA1 GLU 21 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 2a1fA1 GLU 21 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 2a1fA1 GLU 21 HG3 0.00 -0.16 0.17 -0.04 2.34 2.31 2a1fA1 ASP 22 H 0.00 0.04 -0.14 -0.55 8.40 7.75 2a1fA1 ASP 22 HA 0.00 0.15 0.45 -0.75 4.63 4.47 2a1fA1 ASP 22 HB2 0.00 0.02 -0.00 -0.04 2.71 2.69 2a1fA1 ASP 22 HB3 0.00 0.05 0.09 -0.04 2.70 2.81 2a1fA1 GLY 23 H 0.00 0.33 -1.08 -0.55 8.43 7.13 2a1fA1 GLY 23 HA2 -0.00 0.12 0.19 -0.51 4.01 3.80 2a1fA1 GLY 23 HA3 -0.00 0.02 0.08 -0.51 4.01 3.59 2a1fA1 LEU 24 H 0.00 0.01 -0.24 -0.55 8.37 7.60 2a1fA1 LEU 24 HA 0.01 0.14 0.67 -0.75 4.35 4.41 2a1fA1 LEU 24 HB2 0.00 0.13 -0.42 -0.04 1.64 1.31 2a1fA1 LEU 24 HB3 0.01 -0.05 -0.12 -0.04 1.64 1.44 2a1fA1 LEU 24 HG 0.01 0.10 0.22 -0.04 1.64 1.93 2a1fA1 LEU 24 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 2a1fA1 LEU 24 HD23 0.02 -0.04 0.06 -0.04 0.89 0.88 2a1fA1 GLY 25 H 0.02 0.38 0.17 -0.55 8.43 8.45 2a1fA1 GLY 25 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 2a1fA1 GLY 25 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 2a1fA1 ILE 26 H 0.02 0.21 0.12 -0.55 8.25 8.05 2a1fA1 ILE 26 HA 0.01 0.24 0.71 -0.75 4.18 4.39 2a1fA1 ILE 26 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 2a1fA1 ILE 26 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 2a1fA1 ILE 26 HG13 0.02 -0.12 -0.38 -0.04 1.21 0.69 2a1fA1 ILE 26 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 2a1fA1 ILE 26 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 2a1fA1 ASP 27 H 0.01 0.85 0.16 -0.55 8.40 8.88 2a1fA1 ASP 27 HA 0.01 0.15 0.77 -0.75 4.63 4.81 2a1fA1 ASP 27 HB2 0.01 -0.00 -0.11 -0.04 2.71 2.57 2a1fA1 ASP 27 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2a1fA1 PRO 28 HA 0.02 0.09 0.30 -0.51 4.44 4.33 2a1fA1 PRO 28 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2a1fA1 PRO 28 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2a1fA1 PRO 28 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 2a1fA1 PRO 28 HG3 0.01 0.09 0.10 -0.04 2.03 2.20 2a1fA1 PRO 28 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 2a1fA1 PRO 28 HD3 0.01 0.38 0.41 -0.04 3.65 4.41 2a1fA1 ALA 29 H 0.01 0.11 -0.20 -0.55 8.40 7.77 2a1fA1 ALA 29 HA 0.01 0.14 0.44 -0.75 4.34 4.18 2a1fA1 ALA 29 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2a1fA1 ILE 30 H 0.01 0.12 -0.20 -0.55 8.25 7.63 2a1fA1 ILE 30 HA 0.01 0.12 0.65 -0.75 4.18 4.21 2a1fA1 ILE 30 HB 0.01 0.09 0.10 -0.04 1.89 2.06 2a1fA1 ILE 30 HG12 0.01 0.02 0.02 -0.04 1.49 1.49 2a1fA1 ILE 30 HG13 0.01 -0.18 -0.00 -0.04 1.21 0.99 2a1fA1 ILE 30 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 2a1fA1 ILE 30 HD13 0.00 0.04 -0.07 -0.04 0.88 0.82 2a1fA1 LEU 31 H 0.01 0.46 -0.11 -0.55 8.37 8.19 2a1fA1 LEU 31 HA 0.02 0.03 0.31 -0.75 4.35 3.95 2a1fA1 LEU 31 HB2 0.02 0.03 0.01 -0.04 1.64 1.65 2a1fA1 LEU 31 HB3 0.02 0.10 0.04 -0.04 1.64 1.76 2a1fA1 LEU 31 HG 0.02 0.02 -0.16 -0.04 1.64 1.48 2a1fA1 LEU 31 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2a1fA1 LEU 31 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.63 2a1fA1 ASP 32 H 0.02 0.50 -0.14 -0.55 8.40 8.22 2a1fA1 ASP 32 HA 0.02 0.08 0.52 -0.75 4.63 4.49 2a1fA1 ASP 32 HB2 0.01 0.01 0.09 -0.04 2.71 2.79 2a1fA1 ASP 32 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2a1fA1 ARG 33 H 0.02 0.26 -0.46 -0.55 8.46 7.73 2a1fA1 ARG 33 HA 0.02 0.04 0.53 -0.75 4.34 4.17 2a1fA1 ARG 33 HB2 0.02 0.21 0.24 -0.04 1.90 2.32 2a1fA1 ARG 33 HB3 0.02 0.13 0.19 -0.04 1.80 2.09 2a1fA1 ARG 33 HG2 0.02 -0.05 0.09 -0.04 1.67 1.69 2a1fA1 ARG 33 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 2a1fA1 ARG 33 HD2 0.03 -0.05 -0.20 -0.04 3.22 2.95 2a1fA1 ARG 33 HD3 0.03 -0.07 0.01 -0.04 3.22 3.14 2a1fA1 MET 34 H 0.02 0.52 -0.09 -0.55 8.47 8.37 2a1fA1 MET 34 HA 0.04 -0.01 0.42 -0.75 4.52 4.21 2a1fA1 MET 34 HB2 0.02 0.14 0.07 -0.04 2.15 2.34 2a1fA1 MET 34 HB3 0.03 -0.05 -0.07 -0.04 2.03 1.90 2a1fA1 MET 34 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.57 2a1fA1 MET 34 HG3 0.02 0.20 0.03 -0.04 2.56 2.78 2a1fA1 MET 34 HE3 0.01 0.00 -0.15 -0.04 2.10 1.92 2a1fA1 ALA 35 H 0.02 0.42 -0.27 -0.55 8.40 8.02 2a1fA1 ALA 35 HA 0.02 0.01 0.50 -0.75 4.34 4.11 2a1fA1 ALA 35 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2a1fA1 VAL 36 H 0.01 0.43 -0.23 -0.55 8.24 7.90 2a1fA1 VAL 36 HA 0.00 0.09 0.51 -0.75 4.13 3.98 2a1fA1 VAL 36 HB 0.01 0.15 0.21 -0.04 2.12 2.45 2a1fA1 VAL 36 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2a1fA1 VAL 36 HG23 0.00 0.06 0.09 -0.04 0.95 1.06 2a1fA1 GLU 37 H 0.02 0.46 -0.05 -0.55 8.60 8.48 2a1fA1 GLU 37 HA 0.02 0.05 0.53 -0.75 4.29 4.14 2a1fA1 GLU 37 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 2a1fA1 GLU 37 HB3 0.04 -0.09 -0.02 -0.04 1.99 1.88 2a1fA1 GLU 37 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 2a1fA1 GLU 37 HG3 0.03 0.20 0.05 -0.04 2.34 2.59 2a1fA1 ILE 38 H 0.02 0.52 -0.23 -0.55 8.25 8.01 2a1fA1 ILE 38 HA 0.02 0.01 0.49 -0.75 4.18 3.94 2a1fA1 ILE 38 HB 0.01 0.11 0.13 -0.04 1.89 2.10 2a1fA1 ILE 38 HG12 0.03 -0.05 -0.05 -0.04 1.49 1.37 2a1fA1 ILE 38 HG13 0.03 0.05 -0.02 -0.04 1.21 1.23 2a1fA1 ILE 38 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 2a1fA1 ILE 38 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 2a1fA1 LYS 39 H 0.01 0.54 -0.12 -0.55 8.42 8.29 2a1fA1 LYS 39 HA -0.00 0.02 0.44 -0.75 4.32 4.02 2a1fA1 LYS 39 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 2a1fA1 LYS 39 HB3 -0.00 0.10 0.17 -0.04 1.79 2.01 2a1fA1 LYS 39 HG2 -0.01 -0.05 -0.20 -0.04 1.46 1.16 2a1fA1 LYS 39 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 2a1fA1 LYS 39 HD2 -0.02 0.16 0.03 -0.04 1.69 1.82 2a1fA1 LYS 39 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.54 2a1fA1 LYS 39 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.83 2a1fA1 LYS 39 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 2a1fA1 GLU 40 H 0.01 0.39 -0.28 -0.55 8.60 8.17 2a1fA1 GLU 40 HA 0.00 0.04 0.47 -0.75 4.29 4.05 2a1fA1 GLU 40 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2a1fA1 GLU 40 HB3 0.01 0.09 0.15 -0.04 1.99 2.21 2a1fA1 GLU 40 HG2 0.01 0.12 -0.06 -0.04 2.34 2.36 2a1fA1 GLU 40 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.11 2a1fA1 LEU 41 H 0.01 0.31 -0.31 -0.55 8.37 7.83 2a1fA1 LEU 41 HA 0.01 0.05 0.39 -0.75 4.35 4.05 2a1fA1 LEU 41 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 2a1fA1 LEU 41 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2a1fA1 LEU 41 HG 0.01 0.25 0.08 -0.04 1.64 1.94 2a1fA1 LEU 41 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2a1fA1 LEU 41 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.69 2a1fA1 VAL 42 H 0.01 0.44 -0.07 -0.55 8.24 8.07 2a1fA1 VAL 42 HA 0.01 0.25 0.53 -0.75 4.13 4.15 2a1fA1 VAL 42 HB 0.00 0.06 0.21 -0.04 2.12 2.35 2a1fA1 VAL 42 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 2a1fA1 VAL 42 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2a1fA1 GLU 43 H 0.00 0.56 -0.11 -0.55 8.60 8.50 2a1fA1 GLU 43 HA -0.00 0.06 0.46 -0.75 4.29 4.06 2a1fA1 GLU 43 HB2 -0.00 -0.08 0.17 -0.04 2.09 2.14 2a1fA1 GLU 43 HB3 -0.00 0.00 0.13 -0.04 1.99 2.08 2a1fA1 GLU 43 HG2 0.00 0.16 0.17 -0.04 2.34 2.63 2a1fA1 GLU 43 HG3 -0.00 -0.01 -0.10 -0.04 2.34 2.19 2a1fA1 MET 44 H 0.00 0.26 -0.65 -0.55 8.47 7.54 2a1fA1 MET 44 HA 0.00 0.12 0.89 -0.75 4.52 4.78 2a1fA1 MET 44 HB2 0.01 0.07 0.10 -0.04 2.15 2.28 2a1fA1 MET 44 HB3 0.00 -0.05 0.23 -0.04 2.03 2.17 2a1fA1 MET 44 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 2a1fA1 MET 44 HG3 0.00 0.22 0.00 -0.04 2.56 2.75 2a1fA1 MET 44 HE3 -0.01 0.03 0.06 -0.04 2.10 2.14 2a1fA1 GLY 45 H 0.01 0.53 -0.17 -0.55 8.43 8.25 2a1fA1 GLY 45 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2a1fA1 GLY 45 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 2a1fA1 VAL 46 H 0.02 0.41 -0.11 -0.55 8.24 8.00 2a1fA1 VAL 46 HA 0.03 0.15 0.60 -0.75 4.13 4.16 2a1fA1 VAL 46 HB 0.03 -0.10 -0.14 -0.04 2.12 1.87 2a1fA1 VAL 46 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.65 2a1fA1 VAL 46 HG23 0.03 0.03 -0.03 -0.04 0.95 0.95 2a1fA1 GLU 47 H 0.03 0.61 0.35 -0.55 8.60 9.05 2a1fA1 GLU 47 HA 0.02 0.11 0.71 -0.75 4.29 4.38 2a1fA1 GLU 47 HB2 0.03 -0.08 0.30 -0.04 2.09 2.30 2a1fA1 GLU 47 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 2a1fA1 GLU 47 HG2 0.02 0.15 0.10 -0.04 2.34 2.56 2a1fA1 GLU 47 HG3 0.02 0.12 0.12 -0.04 2.34 2.57 2a1fA1 VAL 48 H 0.00 0.29 0.10 -0.55 8.24 8.09 2a1fA1 VAL 48 HA 0.01 0.10 0.81 -0.75 4.13 4.30 2a1fA1 VAL 48 HB -0.00 0.01 0.07 -0.04 2.12 2.15 2a1fA1 VAL 48 HG13 0.00 -0.04 -0.19 -0.04 0.97 0.69 2a1fA1 VAL 48 HG23 0.01 0.07 -0.29 -0.04 0.95 0.70 2a1fA1 SER 49 H 0.02 0.54 0.34 -0.55 8.46 8.81 2a1fA1 SER 49 HA -0.13 0.23 0.87 -0.75 4.49 4.70 2a1fA1 SER 49 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.92 2a1fA1 SER 49 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 2a1fA1 VAL 50 H -0.22 0.65 0.38 -0.55 8.24 8.50 2a1fA1 VAL 50 HA 0.03 0.27 0.98 -0.75 4.13 4.65 2a1fA1 VAL 50 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 2a1fA1 VAL 50 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2a1fA1 VAL 50 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.60 2a1fA1 VAL 51 H 0.07 0.47 0.22 -0.55 8.24 8.45 2a1fA1 VAL 51 HA 0.10 0.30 0.96 -0.75 4.13 4.74 2a1fA1 VAL 51 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 2a1fA1 VAL 51 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.77 2a1fA1 VAL 51 HG23 0.17 0.01 -0.13 -0.04 0.95 0.95 2a1fA1 LEU 52 H 0.04 0.38 0.22 -0.55 8.37 8.47 2a1fA1 LEU 52 HA 0.03 0.28 1.07 -0.75 4.35 4.97 2a1fA1 LEU 52 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 2a1fA1 LEU 52 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 2a1fA1 LEU 52 HG 0.02 -0.04 -0.32 -0.04 1.64 1.25 2a1fA1 LEU 52 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.66 2a1fA1 LEU 52 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2a1fA1 GLY 53 H 0.03 0.52 0.25 -0.55 8.43 8.67 2a1fA1 GLY 53 HA2 0.04 0.13 0.78 -0.51 4.01 4.46 2a1fA1 GLY 53 HA3 0.03 -0.19 0.51 -0.51 4.01 3.85 2a1fA1 GLY 54 H 0.05 0.10 0.24 -0.55 8.43 8.28 2a1fA1 GLY 54 HA2 0.05 0.31 0.74 -0.51 4.01 4.60 2a1fA1 GLY 54 HA3 0.08 0.17 0.30 -0.51 4.01 4.05 2a1fA1 GLY 55 H 0.04 -0.08 0.12 -0.55 8.43 7.96 2a1fA1 GLY 55 HA2 0.03 0.39 0.28 -0.51 4.01 4.19 2a1fA1 GLY 55 HA3 0.01 -0.00 0.34 -0.51 4.01 3.86 2a1fA1 ASN 56 H 0.03 -0.04 -0.42 -0.55 8.53 7.55 2a1fA1 ASN 56 HA 0.01 0.17 0.56 -0.75 4.76 4.75 2a1fA1 ASN 56 HB2 0.02 0.22 -0.05 -0.04 2.88 3.02 2a1fA1 ASN 56 HB3 0.01 0.00 -0.40 -0.04 2.79 2.36 2a1fA1 ASN 56 HD21 0.03 -0.07 -0.16 -0.04 7.03 6.78 2a1fA1 ASN 56 HD22 0.02 0.48 -0.26 -0.04 7.74 7.95 2a1fA1 LEU 57 H 0.06 0.28 -0.16 -0.55 8.37 8.01 2a1fA1 LEU 57 HA 0.06 0.17 0.82 -0.75 4.35 4.64 2a1fA1 LEU 57 HB2 0.09 0.05 0.10 -0.04 1.64 1.84 2a1fA1 LEU 57 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 2a1fA1 LEU 57 HG 0.04 -0.07 -0.19 -0.04 1.64 1.38 2a1fA1 LEU 57 HD13 0.04 0.03 -0.00 -0.04 0.93 0.95 2a1fA1 LEU 57 HD23 0.04 0.02 -0.09 -0.04 0.89 0.81 2a1fA1 PHE 58 H 0.13 0.34 0.10 -0.55 8.34 8.36 2a1fA1 PHE 58 HA 0.01 0.18 0.65 -0.75 4.62 4.71 2a1fA1 PHE 58 HB2 0.02 0.11 -0.16 -0.04 3.15 3.08 2a1fA1 PHE 58 HB3 0.02 -0.09 -0.02 -0.04 3.06 2.94 2a1fA1 PHE 58 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 2a1fA1 PHE 58 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2a1fA1 PHE 58 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.21 2a1fA1 ARG 59 H -0.42 0.29 0.06 -0.55 8.46 7.85 2a1fA1 ARG 59 HA -0.32 0.09 0.82 -0.75 4.34 4.18 2a1fA1 ARG 59 HB2 -0.18 0.09 0.13 -0.04 1.90 1.90 2a1fA1 ARG 59 HB3 -0.18 -0.12 0.07 -0.04 1.80 1.53 2a1fA1 ARG 59 HG2 -0.08 0.24 -0.03 -0.04 1.67 1.76 2a1fA1 ARG 59 HG3 -0.08 0.03 0.05 -0.04 1.67 1.63 2a1fA1 ARG 59 HD2 -0.10 -0.12 0.17 -0.04 3.22 3.13 2a1fA1 ARG 59 HD3 -0.08 0.17 0.28 -0.04 3.22 3.54 2a1fA1 GLY 60 H -0.31 0.18 0.08 -0.55 8.43 7.84 2a1fA1 GLY 60 HA2 -0.50 0.15 0.32 -0.51 4.01 3.47 2a1fA1 GLY 60 HA3 -0.08 0.07 0.27 -0.51 4.01 3.76 2a1fA1 ALA 61 H -0.16 0.11 -0.31 -0.55 8.40 7.49 2a1fA1 ALA 61 HA -0.04 0.07 0.18 -0.75 4.34 3.80 2a1fA1 ALA 61 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 2a1fA1 LYS 62 H -0.07 0.15 -0.07 -0.55 8.42 7.87 2a1fA1 LYS 62 HA -0.02 0.11 0.38 -0.75 4.32 4.04 2a1fA1 LYS 62 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 2a1fA1 LYS 62 HB3 -0.01 0.08 -0.00 -0.04 1.79 1.81 2a1fA1 LYS 62 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 2a1fA1 LYS 62 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 2a1fA1 LYS 62 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 2a1fA1 LYS 62 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2a1fA1 LYS 62 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 2a1fA1 LYS 62 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 2a1fA1 LEU 63 H -0.00 0.11 -0.12 -0.55 8.37 7.81 2a1fA1 LEU 63 HA 0.04 0.11 0.49 -0.75 4.35 4.23 2a1fA1 LEU 63 HB2 0.12 0.02 0.08 -0.04 1.64 1.83 2a1fA1 LEU 63 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.64 2a1fA1 LEU 63 HG 0.08 -0.04 0.03 -0.04 1.64 1.67 2a1fA1 LEU 63 HD13 0.27 0.01 -0.01 -0.04 0.93 1.16 2a1fA1 LEU 63 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 2a1fA1 ALA 64 H 0.02 0.60 -0.14 -0.55 8.40 8.32 2a1fA1 ALA 64 HA 0.03 0.06 0.50 -0.75 4.34 4.18 2a1fA1 ALA 64 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2a1fA1 LYS 65 H 0.00 0.60 -0.04 -0.55 8.42 8.43 2a1fA1 LYS 65 HA 0.00 0.02 0.43 -0.75 4.32 4.02 2a1fA1 LYS 65 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 2a1fA1 LYS 65 HB3 -0.00 0.10 0.16 -0.04 1.79 2.00 2a1fA1 LYS 65 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 2a1fA1 LYS 65 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 2a1fA1 LYS 65 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 2a1fA1 LYS 65 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2a1fA1 LYS 65 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2a1fA1 LYS 65 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2a1fA1 ALA 66 H 0.01 0.26 -0.36 -0.55 8.40 7.77 2a1fA1 ALA 66 HA 0.01 0.08 0.58 -0.75 4.34 4.25 2a1fA1 ALA 66 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2a1fA1 GLY 67 H 0.02 0.28 -0.40 -0.55 8.43 7.78 2a1fA1 GLY 67 HA2 0.01 0.04 0.20 -0.51 4.01 3.76 2a1fA1 GLY 67 HA3 0.01 0.13 0.65 -0.51 4.01 4.29 2a1fA1 MET 68 H 0.03 0.46 0.13 -0.55 8.47 8.53 2a1fA1 MET 68 HA 0.02 0.02 0.39 -0.75 4.52 4.21 2a1fA1 MET 68 HB2 0.05 0.04 -0.03 -0.04 2.15 2.17 2a1fA1 MET 68 HB3 0.06 -0.07 -0.31 -0.04 2.03 1.67 2a1fA1 MET 68 HG2 0.04 0.10 -0.45 -0.04 2.63 2.28 2a1fA1 MET 68 HG3 0.03 -0.04 -0.02 -0.04 2.56 2.48 2a1fA1 MET 68 HE3 0.05 0.02 -0.05 -0.04 2.10 2.07 2a1fA1 ASN 69 H 0.02 0.12 0.19 -0.55 8.53 8.31 2a1fA1 ASN 69 HA 0.03 0.13 0.49 -0.75 4.76 4.65 2a1fA1 ASN 69 HB2 0.01 0.17 0.20 -0.04 2.88 3.21 2a1fA1 ASN 69 HB3 -0.01 -0.12 0.18 -0.04 2.79 2.80 2a1fA1 ASN 69 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 2a1fA1 ASN 69 HD22 0.01 0.10 0.07 -0.04 7.74 7.89 2a1fA1 ARG 70 H 0.06 0.24 0.22 -0.55 8.46 8.43 2a1fA1 ARG 70 HA 0.06 0.07 0.40 -0.75 4.34 4.10 2a1fA1 ARG 70 HB2 0.10 0.13 0.15 -0.04 1.90 2.24 2a1fA1 ARG 70 HB3 0.23 0.01 0.15 -0.04 1.80 2.15 2a1fA1 ARG 70 HG2 0.40 0.06 -0.01 -0.04 1.67 2.08 2a1fA1 ARG 70 HG3 0.20 -0.09 -0.14 -0.04 1.67 1.60 2a1fA1 ARG 70 HD2 0.09 -0.04 0.05 -0.04 3.22 3.28 2a1fA1 ARG 70 HD3 0.09 0.09 0.02 -0.04 3.22 3.37 2a1fA1 VAL 71 H -0.02 0.15 -0.15 -0.55 8.24 7.66 2a1fA1 VAL 71 HA -0.45 0.04 0.47 -0.75 4.13 3.43 2a1fA1 VAL 71 HB -0.15 -0.02 0.08 -0.04 2.12 1.99 2a1fA1 VAL 71 HG13 -0.45 0.03 -0.05 -0.04 0.97 0.45 2a1fA1 VAL 71 HG23 -0.14 0.02 0.05 -0.04 0.95 0.83 2a1fA1 VAL 72 H -0.11 0.13 -0.21 -0.55 8.24 7.51 2a1fA1 VAL 72 HA -0.12 0.06 0.32 -0.75 4.13 3.64 2a1fA1 VAL 72 HB -0.02 0.16 0.10 -0.04 2.12 2.32 2a1fA1 VAL 72 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2a1fA1 VAL 72 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.94 2a1fA1 GLY 73 H -0.02 0.47 -0.22 -0.55 8.43 8.12 2a1fA1 GLY 73 HA2 0.06 0.03 0.42 -0.51 4.01 4.01 2a1fA1 GLY 73 HA3 0.12 0.05 0.25 -0.51 4.01 3.92 2a1fA1 ASP 74 H -0.08 0.66 -0.12 -0.55 8.40 8.31 2a1fA1 ASP 74 HA 0.05 -0.04 0.55 -0.75 4.63 4.44 2a1fA1 ASP 74 HB2 -0.23 0.15 0.23 -0.04 2.71 2.82 2a1fA1 ASP 74 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.66 2a1fA1 HIS 75 H -0.13 0.58 -0.09 -0.55 8.41 8.23 2a1fA1 HIS 75 HA 0.02 0.04 0.44 -0.75 4.63 4.37 2a1fA1 HIS 75 HB2 -0.07 0.10 0.13 -0.04 3.26 3.38 2a1fA1 HIS 75 HB3 -0.09 -0.01 -0.02 -0.04 3.20 3.04 2a1fA1 HIS 75 HD2 -0.08 -0.01 -0.05 -0.04 6.97 6.79 2a1fA1 HIS 75 HE1 -0.05 0.05 0.01 -0.04 7.75 7.72 2a1fA1 MET 76 H -0.06 0.53 -0.16 -0.55 8.47 8.24 2a1fA1 MET 76 HA -0.14 0.05 0.46 -0.75 4.52 4.14 2a1fA1 MET 76 HB2 -0.63 0.09 0.14 -0.04 2.15 1.71 2a1fA1 MET 76 HB3 -0.85 -0.04 0.00 -0.04 2.03 1.11 2a1fA1 MET 76 HG2 -0.24 -0.01 0.01 -0.04 2.63 2.36 2a1fA1 MET 76 HG3 -0.16 0.14 0.05 -0.04 2.56 2.55 2a1fA1 MET 76 HE3 -0.38 -0.00 -0.03 -0.04 2.10 1.65 2a1fA1 GLY 77 H 0.00 0.48 -0.16 -0.55 8.43 8.21 2a1fA1 GLY 77 HA2 0.15 0.01 0.43 -0.51 4.01 4.10 2a1fA1 GLY 77 HA3 0.14 0.03 0.29 -0.51 4.01 3.96 2a1fA1 MET 78 H 0.11 0.50 -0.26 -0.55 8.47 8.27 2a1fA1 MET 78 HA 0.07 -0.09 0.44 -0.75 4.52 4.19 2a1fA1 MET 78 HB2 0.29 0.21 0.17 -0.04 2.15 2.78 2a1fA1 MET 78 HB3 0.28 -0.03 0.03 -0.04 2.03 2.27 2a1fA1 MET 78 HG2 0.08 -0.17 -0.19 -0.04 2.63 2.32 2a1fA1 MET 78 HG3 0.14 0.15 -0.02 -0.04 2.56 2.79 2a1fA1 MET 78 HE3 0.23 0.05 -0.56 -0.04 2.10 1.78 2a1fA1 LEU 79 H 0.11 0.47 -0.16 -0.55 8.37 8.24 2a1fA1 LEU 79 HA 0.16 0.02 0.39 -0.75 4.35 4.17 2a1fA1 LEU 79 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 2a1fA1 LEU 79 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2a1fA1 LEU 79 HG 0.09 0.13 0.10 -0.04 1.64 1.92 2a1fA1 LEU 79 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 2a1fA1 LEU 79 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.94 2a1fA1 ALA 80 H 0.04 0.52 -0.10 -0.55 8.40 8.31 2a1fA1 ALA 80 HA 0.04 0.05 0.61 -0.75 4.34 4.29 2a1fA1 ALA 80 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 2a1fA1 THR 81 H 0.05 0.46 -0.20 -0.55 8.28 8.04 2a1fA1 THR 81 HA 0.03 0.12 0.45 -0.75 4.39 4.24 2a1fA1 THR 81 HB 0.01 0.16 0.17 -0.04 4.32 4.62 2a1fA1 THR 81 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 2a1fA1 VAL 82 H 0.03 0.34 -0.28 -0.55 8.24 7.79 2a1fA1 VAL 82 HA -0.00 0.04 0.48 -0.75 4.13 3.89 2a1fA1 VAL 82 HB 0.05 0.19 0.11 -0.04 2.12 2.42 2a1fA1 VAL 82 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2a1fA1 VAL 82 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 2a1fA1 MET 83 H 0.03 0.35 -0.10 -0.55 8.47 8.20 2a1fA1 MET 83 HA 0.02 0.07 0.47 -0.75 4.52 4.33 2a1fA1 MET 83 HB2 0.03 0.09 0.18 -0.04 2.15 2.41 2a1fA1 MET 83 HB3 0.02 -0.01 0.02 -0.04 2.03 2.01 2a1fA1 MET 83 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 2a1fA1 MET 83 HG3 0.03 0.14 0.09 -0.04 2.56 2.78 2a1fA1 MET 83 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 2a1fA1 ASN 84 H 0.03 0.48 -0.11 -0.55 8.53 8.38 2a1fA1 ASN 84 HA 0.02 0.03 0.52 -0.75 4.76 4.57 2a1fA1 ASN 84 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 2a1fA1 ASN 84 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.71 2a1fA1 ASN 84 HD21 0.04 -0.25 0.01 -0.04 7.03 6.78 2a1fA1 ASN 84 HD22 0.03 0.37 0.20 -0.04 7.74 8.31 2a1fA1 GLY 85 H 0.01 0.45 -0.30 -0.55 8.43 8.05 2a1fA1 GLY 85 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2a1fA1 GLY 85 HA3 -0.00 0.08 0.25 -0.51 4.01 3.83 2a1fA1 LEU 86 H 0.01 0.49 -0.21 -0.55 8.37 8.11 2a1fA1 LEU 86 HA -0.00 0.05 0.43 -0.75 4.35 4.07 2a1fA1 LEU 86 HB2 0.01 0.08 0.16 -0.04 1.64 1.84 2a1fA1 LEU 86 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.59 2a1fA1 LEU 86 HG 0.01 0.06 0.01 -0.04 1.64 1.67 2a1fA1 LEU 86 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2a1fA1 LEU 86 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 2a1fA1 ALA 87 H 0.01 0.43 -0.17 -0.55 8.40 8.12 2a1fA1 ALA 87 HA 0.01 0.03 0.46 -0.75 4.34 4.09 2a1fA1 ALA 87 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2a1fA1 MET 88 H 0.01 0.60 -0.15 -0.55 8.47 8.38 2a1fA1 MET 88 HA 0.02 0.01 0.37 -0.75 4.52 4.16 2a1fA1 MET 88 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2a1fA1 MET 88 HB3 0.00 0.08 0.10 -0.04 2.03 2.17 2a1fA1 MET 88 HG2 0.00 -0.04 -0.10 -0.04 2.63 2.45 2a1fA1 MET 88 HG3 0.00 0.03 -0.21 -0.04 2.56 2.34 2a1fA1 MET 88 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.98 2a1fA1 ARG 89 H 0.01 0.64 -0.15 -0.55 8.46 8.40 2a1fA1 ARG 89 HA 0.02 0.02 0.32 -0.75 4.34 3.94 2a1fA1 ARG 89 HB2 -0.01 0.01 0.02 -0.04 1.90 1.89 2a1fA1 ARG 89 HB3 -0.00 0.07 0.11 -0.04 1.80 1.93 2a1fA1 ARG 89 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 2a1fA1 ARG 89 HG3 0.00 -0.02 -0.23 -0.04 1.67 1.38 2a1fA1 ARG 89 HD2 -0.01 0.05 0.03 -0.04 3.22 3.24 2a1fA1 ARG 89 HD3 -0.01 -0.11 -0.01 -0.04 3.22 3.04 2a1fA1 ASP 90 H 0.02 0.55 -0.16 -0.55 8.40 8.26 2a1fA1 ASP 90 HA 0.06 0.03 0.49 -0.75 4.63 4.45 2a1fA1 ASP 90 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 2a1fA1 ASP 90 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 2a1fA1 SER 91 H 0.04 0.57 -0.17 -0.55 8.46 8.36 2a1fA1 SER 91 HA 0.05 -0.02 0.45 -0.75 4.49 4.22 2a1fA1 SER 91 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 2a1fA1 SER 91 HB3 0.03 0.13 0.11 -0.04 3.93 4.16 2a1fA1 LEU 92 H 0.05 0.56 -0.18 -0.55 8.37 8.25 2a1fA1 LEU 92 HA 0.02 0.00 0.38 -0.75 4.35 4.00 2a1fA1 LEU 92 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 2a1fA1 LEU 92 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 2a1fA1 LEU 92 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 2a1fA1 LEU 92 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.69 2a1fA1 LEU 92 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2a1fA1 PHE 93 H 0.19 0.47 -0.07 -0.55 8.34 8.37 2a1fA1 PHE 93 HA -0.00 0.12 0.53 -0.75 4.62 4.52 2a1fA1 PHE 93 HB2 -0.01 0.01 0.15 -0.04 3.15 3.27 2a1fA1 PHE 93 HB3 -0.00 0.05 0.21 -0.04 3.06 3.27 2a1fA1 PHE 93 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.21 2a1fA1 PHE 93 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2a1fA1 PHE 93 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2a1fA1 ARG 94 H 0.18 0.55 -0.11 -0.55 8.46 8.53 2a1fA1 ARG 94 HA -0.14 0.02 0.56 -0.75 4.34 4.02 2a1fA1 ARG 94 HB2 0.07 0.10 0.16 -0.04 1.90 2.19 2a1fA1 ARG 94 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 2a1fA1 ARG 94 HG2 0.13 -0.04 0.07 -0.04 1.67 1.79 2a1fA1 ARG 94 HG3 0.24 0.07 0.07 -0.04 1.67 2.01 2a1fA1 ARG 94 HD2 0.05 -0.03 0.01 -0.04 3.22 3.22 2a1fA1 ARG 94 HD3 0.08 -0.05 0.01 -0.04 3.22 3.21 2a1fA1 ALA 95 H -0.03 0.37 -0.37 -0.55 8.40 7.83 2a1fA1 ALA 95 HA -0.05 0.07 0.69 -0.75 4.34 4.30 2a1fA1 ALA 95 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 2a1fA1 ASP 96 H -0.21 0.39 -0.50 -0.55 8.40 7.53 2a1fA1 ASP 96 HA -0.22 0.05 0.31 -0.75 4.63 4.01 2a1fA1 ASP 96 HB2 -0.07 0.13 0.18 -0.04 2.71 2.90 2a1fA1 ASP 96 HB3 -0.09 -0.08 0.18 -0.04 2.70 2.67 2a1fA1 VAL 97 H -0.05 0.69 -0.07 -0.55 8.24 8.26 2a1fA1 VAL 97 HA -0.02 0.17 0.92 -0.75 4.13 4.45 2a1fA1 VAL 97 HB 0.00 -0.10 -0.01 -0.04 2.12 1.98 2a1fA1 VAL 97 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 2a1fA1 VAL 97 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 2a1fA1 ASN 98 H -0.00 0.22 0.07 -0.55 8.53 8.28 2a1fA1 ASN 98 HA 0.04 0.00 0.53 -0.75 4.76 4.58 2a1fA1 ASN 98 HB2 0.00 0.07 0.19 -0.04 2.88 3.10 2a1fA1 ASN 98 HB3 0.01 0.00 0.10 -0.04 2.79 2.86 2a1fA1 ASN 98 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.96 2a1fA1 ASN 98 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 2a1fA1 ALA 99 H 0.05 0.23 0.25 -0.55 8.40 8.38 2a1fA1 ALA 99 HA -0.01 0.28 1.00 -0.75 4.34 4.86 2a1fA1 ALA 99 HB3 0.02 -0.00 -0.11 -0.04 1.41 1.27 2a1fA1 LYS 100 H -0.04 0.72 0.34 -0.55 8.42 8.89 2a1fA1 LYS 100 HA -0.01 0.13 0.92 -0.75 4.32 4.61 2a1fA1 LYS 100 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 2a1fA1 LYS 100 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2a1fA1 LYS 100 HG2 -0.01 0.01 -0.36 -0.04 1.46 1.06 2a1fA1 LYS 100 HG3 -0.01 -0.00 -0.13 -0.04 1.46 1.27 2a1fA1 LYS 100 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 2a1fA1 LYS 100 HD3 -0.00 0.22 -0.13 -0.04 1.68 1.73 2a1fA1 LYS 100 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 2a1fA1 LYS 100 HE3 0.00 0.02 -0.18 -0.04 2.99 2.79 2a1fA1 LEU 101 H -0.01 0.19 0.20 -0.55 8.37 8.20 2a1fA1 LEU 101 HA -0.05 0.20 1.02 -0.75 4.35 4.77 2a1fA1 LEU 101 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.58 2a1fA1 LEU 101 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 2a1fA1 LEU 101 HG 0.00 -0.02 -0.39 -0.04 1.64 1.20 2a1fA1 LEU 101 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 2a1fA1 LEU 101 HD23 -0.00 0.00 -0.22 -0.04 0.89 0.63 2a1fA1 MET 102 H 0.01 0.80 0.35 -0.55 8.47 9.08 2a1fA1 MET 102 HA 0.08 0.29 0.79 -0.75 4.52 4.92 2a1fA1 MET 102 HB2 0.31 0.07 0.01 -0.04 2.15 2.50 2a1fA1 MET 102 HB3 0.38 -0.08 -0.20 -0.04 2.03 2.09 2a1fA1 MET 102 HG2 0.11 0.08 -0.39 -0.04 2.63 2.39 2a1fA1 MET 102 HG3 0.09 -0.01 -0.34 -0.04 2.56 2.25 2a1fA1 MET 102 HE3 -0.01 0.03 -0.13 -0.04 2.10 1.95 2a1fA1 SER 103 H 0.08 0.58 0.22 -0.55 8.46 8.79 2a1fA1 SER 103 HA -0.06 0.16 0.86 -0.75 4.49 4.70 2a1fA1 SER 103 HB2 -0.03 -0.04 -0.13 -0.04 3.95 3.70 2a1fA1 SER 103 HB3 0.01 0.17 0.02 -0.04 3.93 4.09 2a1fA1 ALA 104 H -0.23 0.49 0.16 -0.55 8.40 8.27 2a1fA1 ALA 104 HA 0.01 0.05 0.56 -0.75 4.34 4.20 2a1fA1 ALA 104 HB3 -0.22 0.07 -0.16 -0.04 1.41 1.06 2a1fA1 PHE 105 H -0.52 0.04 -0.20 -0.55 8.34 7.11 2a1fA1 PHE 105 HA 0.01 0.19 0.86 -0.75 4.62 4.92 2a1fA1 PHE 105 HB2 -0.01 0.02 -0.23 -0.04 3.15 2.89 2a1fA1 PHE 105 HB3 -0.02 0.05 -0.00 -0.04 3.06 3.05 2a1fA1 PHE 105 HD2 -0.02 0.06 -0.12 -0.04 7.28 7.16 2a1fA1 PHE 105 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 2a1fA1 PHE 105 HZ -0.02 -0.07 -0.02 -0.04 7.32 7.17 2a1fA1 GLN 106 H 0.13 0.15 0.08 -0.55 8.47 8.28 2a1fA1 GLN 106 HA 0.07 0.02 0.42 -0.75 4.36 4.11 2a1fA1 GLN 106 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 2a1fA1 GLN 106 HB3 0.06 -0.01 0.17 -0.04 2.02 2.20 2a1fA1 GLN 106 HG2 0.03 -0.07 -0.17 -0.04 2.40 2.16 2a1fA1 GLN 106 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 2a1fA1 GLN 106 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 2a1fA1 GLN 106 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 2a1fA1 LEU 107 H 0.06 0.23 -0.02 -0.55 8.37 8.09 2a1fA1 LEU 107 HA 0.06 0.14 0.68 -0.75 4.35 4.47 2a1fA1 LEU 107 HB2 0.05 -0.00 0.09 -0.04 1.64 1.74 2a1fA1 LEU 107 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 2a1fA1 LEU 107 HG 0.18 0.17 -0.36 -0.04 1.64 1.59 2a1fA1 LEU 107 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2a1fA1 LEU 107 HD23 0.12 0.01 -0.03 -0.04 0.89 0.96 2a1fA1 ASN 108 H 0.02 0.18 -0.09 -0.55 8.53 8.10 2a1fA1 ASN 108 HA 0.01 0.03 0.35 -0.75 4.76 4.40 2a1fA1 ASN 108 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 2a1fA1 ASN 108 HB3 0.00 0.06 -0.03 -0.04 2.79 2.78 2a1fA1 ASN 108 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2a1fA1 ASN 108 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2a1fA1 GLY 109 H 0.00 0.16 0.20 -0.55 8.43 8.24 2a1fA1 GLY 109 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2a1fA1 GLY 109 HA3 -0.00 0.14 0.62 -0.51 4.01 4.26 2a1fA1 ILE 110 H 0.01 0.40 -0.18 -0.55 8.25 7.93 2a1fA1 ILE 110 HA -0.00 0.15 0.77 -0.75 4.18 4.34 2a1fA1 ILE 110 HB 0.02 0.03 0.02 -0.04 1.89 1.93 2a1fA1 ILE 110 HG12 0.00 0.01 -0.10 -0.04 1.49 1.37 2a1fA1 ILE 110 HG13 0.01 0.03 -0.34 -0.04 1.21 0.87 2a1fA1 ILE 110 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2a1fA1 ILE 110 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2a1fA1 CYS 111 H 0.01 0.43 0.25 -0.55 8.50 8.64 2a1fA1 CYS 111 HA 0.00 0.11 0.51 -0.75 4.58 4.45 2a1fA1 CYS 111 HB2 0.01 0.14 0.16 -0.04 2.97 3.23 2a1fA1 CYS 111 HB3 0.00 0.09 -0.22 -0.04 2.97 2.81 2a1fA1 ASP 112 H 0.01 0.46 0.29 -0.55 8.40 8.62 2a1fA1 ASP 112 HA 0.01 0.04 0.63 -0.75 4.63 4.56 2a1fA1 ASP 112 HB2 0.03 0.18 0.11 -0.04 2.71 2.98 2a1fA1 ASP 112 HB3 0.02 0.09 -0.05 -0.04 2.70 2.72 2a1fA1 THR 113 H 0.02 0.11 0.17 -0.55 8.28 8.03 2a1fA1 THR 113 HA 0.07 0.21 0.76 -0.75 4.39 4.67 2a1fA1 THR 113 HB 0.02 -0.01 0.03 -0.04 4.32 4.33 2a1fA1 THR 113 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 2a1fA1 TYR 114 H 0.17 0.66 0.12 -0.55 8.29 8.70 2a1fA1 TYR 114 HA 0.08 0.01 0.37 -0.75 4.56 4.27 2a1fA1 TYR 114 HB2 0.06 -0.04 -0.29 -0.04 3.06 2.75 2a1fA1 TYR 114 HB3 0.01 0.05 -0.07 -0.04 2.98 2.92 2a1fA1 TYR 114 HD2 0.12 0.02 -0.18 -0.04 7.15 7.07 2a1fA1 TYR 114 HE2 -0.12 0.04 -0.14 -0.04 6.85 6.59 2a1fA1 ASN 115 H -0.56 0.25 0.07 -0.55 8.53 7.74 2a1fA1 ASN 115 HA -0.32 0.12 0.59 -0.75 4.76 4.40 2a1fA1 ASN 115 HB2 -0.14 0.18 -0.17 -0.04 2.88 2.71 2a1fA1 ASN 115 HB3 -0.21 -0.02 0.06 -0.04 2.79 2.58 2a1fA1 ASN 115 HD21 -0.12 0.02 0.01 -0.04 7.03 6.90 2a1fA1 ASN 115 HD22 -0.08 0.09 0.00 -0.04 7.74 7.71 2a1fA1 TRP 116 H -0.02 0.22 0.09 -0.55 7.97 7.71 2a1fA1 TRP 116 HA -0.29 0.08 0.19 -0.75 4.62 3.84 2a1fA1 TRP 116 HB2 -0.02 0.19 -0.03 -0.04 3.23 3.34 2a1fA1 TRP 116 HB3 -0.05 -0.00 0.07 -0.04 3.23 3.20 2a1fA1 TRP 116 HD1 -0.09 -0.02 0.09 -0.04 7.22 7.15 2a1fA1 TRP 116 HE1 -0.04 0.02 0.02 -0.04 10.20 10.16 2a1fA1 TRP 116 HE3 -0.02 0.20 -0.12 -0.04 7.59 7.62 2a1fA1 TRP 116 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.37 2a1fA1 TRP 116 HZ3 -0.01 0.08 -0.02 -0.04 7.13 7.14 2a1fA1 TRP 116 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 2a1fA1 SER 117 H -1.42 0.05 -0.10 -0.55 8.46 6.44 2a1fA1 SER 117 HA -0.82 0.22 0.55 -0.75 4.49 3.68 2a1fA1 SER 117 HB2 -0.78 0.07 0.04 -0.04 3.95 3.25 2a1fA1 SER 117 HB3 -2.33 0.04 0.06 -0.04 3.93 1.67 2a1fA1 GLU 118 H -0.40 0.03 -0.13 -0.55 8.60 7.55 2a1fA1 GLU 118 HA -0.17 0.10 0.61 -0.75 4.29 4.08 2a1fA1 GLU 118 HB2 -0.17 0.05 0.06 -0.04 2.09 1.99 2a1fA1 GLU 118 HB3 -0.10 0.04 -0.02 -0.04 1.99 1.87 2a1fA1 GLU 118 HG2 -0.20 -0.09 0.02 -0.04 2.34 2.04 2a1fA1 GLU 118 HG3 -0.11 0.04 0.00 -0.04 2.34 2.22 2a1fA1 ALA 119 H -0.15 0.46 -0.21 -0.55 8.40 7.95 2a1fA1 ALA 119 HA 0.06 0.04 0.41 -0.75 4.34 4.09 2a1fA1 ALA 119 HB3 0.29 0.02 0.01 -0.04 1.41 1.69 2a1fA1 ILE 120 H -0.04 0.42 -0.09 -0.55 8.25 7.99 2a1fA1 ILE 120 HA 0.06 0.10 0.43 -0.75 4.18 4.02 2a1fA1 ILE 120 HB -0.10 0.02 0.20 -0.04 1.89 1.96 2a1fA1 ILE 120 HG12 0.14 0.14 0.08 -0.04 1.49 1.80 2a1fA1 ILE 120 HG13 0.15 0.11 0.16 -0.04 1.21 1.59 2a1fA1 ILE 120 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2a1fA1 ILE 120 HD13 0.25 0.00 0.01 -0.04 0.88 1.10 2a1fA1 LYS 121 H -0.10 0.45 -0.21 -0.55 8.42 8.01 2a1fA1 LYS 121 HA -0.04 0.03 0.43 -0.75 4.32 3.98 2a1fA1 LYS 121 HB2 -0.08 0.06 0.17 -0.04 1.87 1.98 2a1fA1 LYS 121 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 2a1fA1 LYS 121 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.34 2a1fA1 LYS 121 HG3 -0.13 0.11 0.10 -0.04 1.46 1.49 2a1fA1 LYS 121 HD2 -0.16 -0.08 -0.09 -0.04 1.69 1.31 2a1fA1 LYS 121 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.50 2a1fA1 LYS 121 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.80 2a1fA1 LYS 121 HE3 -0.22 -0.10 -0.16 -0.04 2.99 2.47 2a1fA1 MET 122 H -0.03 0.50 -0.17 -0.55 8.47 8.22 2a1fA1 MET 122 HA -0.02 0.00 0.45 -0.75 4.52 4.21 2a1fA1 MET 122 HB2 -0.00 0.12 0.07 -0.04 2.15 2.29 2a1fA1 MET 122 HB3 -0.01 -0.02 -0.10 -0.04 2.03 1.86 2a1fA1 MET 122 HG2 -0.02 -0.05 -0.02 -0.04 2.63 2.50 2a1fA1 MET 122 HG3 -0.03 0.25 0.06 -0.04 2.56 2.81 2a1fA1 MET 122 HE3 0.02 -0.01 -0.18 -0.04 2.10 1.89 2a1fA1 LEU 123 H 0.02 0.49 -0.19 -0.55 8.37 8.13 2a1fA1 LEU 123 HA 0.01 0.20 0.50 -0.75 4.35 4.30 2a1fA1 LEU 123 HB2 0.04 0.10 0.16 -0.04 1.64 1.91 2a1fA1 LEU 123 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 2a1fA1 LEU 123 HG 0.06 0.08 -0.01 -0.04 1.64 1.74 2a1fA1 LEU 123 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2a1fA1 LEU 123 HD23 0.01 0.01 -0.15 -0.04 0.89 0.73 2a1fA1 ARG 124 H 0.01 0.49 -0.11 -0.55 8.46 8.29 2a1fA1 ARG 124 HA 0.01 0.08 0.57 -0.75 4.34 4.24 2a1fA1 ARG 124 HB2 -0.01 0.09 0.18 -0.04 1.90 2.12 2a1fA1 ARG 124 HB3 0.00 -0.06 0.06 -0.04 1.80 1.75 2a1fA1 ARG 124 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 2a1fA1 ARG 124 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 2a1fA1 ARG 124 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 2a1fA1 ARG 124 HD3 -0.00 0.04 -0.13 -0.04 3.22 3.08 2a1fA1 GLU 125 H -0.01 0.36 -0.24 -0.55 8.60 8.17 2a1fA1 GLU 125 HA -0.00 0.03 0.47 -0.75 4.29 4.03 2a1fA1 GLU 125 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 2a1fA1 GLU 125 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 2a1fA1 GLU 125 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 2a1fA1 GLU 125 HG3 -0.01 0.21 0.06 -0.04 2.34 2.55 2a1fA1 LYS 126 H 0.00 0.29 -0.97 -0.55 8.42 7.19 2a1fA1 LYS 126 HA 0.00 0.12 0.27 -0.75 4.32 3.96 2a1fA1 LYS 126 HB2 0.00 0.06 -0.06 -0.04 1.87 1.84 2a1fA1 LYS 126 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 2a1fA1 LYS 126 HG2 0.01 0.07 0.00 -0.04 1.46 1.49 2a1fA1 LYS 126 HG3 0.00 0.13 -0.16 -0.04 1.46 1.39 2a1fA1 LYS 126 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2a1fA1 LYS 126 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 2a1fA1 LYS 126 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 2a1fA1 LYS 126 HE3 0.01 0.09 0.02 -0.04 2.99 3.06 2a1fA1 ARG 127 H -0.00 0.45 -0.12 -0.55 8.46 8.23 2a1fA1 ARG 127 HA -0.00 0.18 0.79 -0.75 4.34 4.55 2a1fA1 ARG 127 HB2 -0.01 -0.00 -0.12 -0.04 1.90 1.72 2a1fA1 ARG 127 HB3 -0.01 -0.04 -0.21 -0.04 1.80 1.49 2a1fA1 ARG 127 HG2 -0.00 -0.09 -0.16 -0.04 1.67 1.38 2a1fA1 ARG 127 HG3 -0.00 0.13 -0.23 -0.04 1.67 1.53 2a1fA1 ARG 127 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 2a1fA1 ARG 127 HD3 -0.01 -0.10 -0.08 -0.04 3.22 2.99 2a1fA1 VAL 128 H -0.01 0.55 0.30 -0.55 8.24 8.53 2a1fA1 VAL 128 HA -0.03 0.32 0.76 -0.75 4.13 4.43 2a1fA1 VAL 128 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 2a1fA1 VAL 128 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 2a1fA1 VAL 128 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 2a1fA1 VAL 129 H -0.11 0.52 0.38 -0.55 8.24 8.48 2a1fA1 VAL 129 HA -0.16 0.23 1.08 -0.75 4.13 4.52 2a1fA1 VAL 129 HB -0.28 -0.04 0.14 -0.04 2.12 1.90 2a1fA1 VAL 129 HG13 -0.34 -0.04 -0.18 -0.04 0.97 0.37 2a1fA1 VAL 129 HG23 -0.04 0.08 -0.20 -0.04 0.95 0.75 2a1fA1 ILE 130 H -0.20 0.72 0.37 -0.55 8.25 8.60 2a1fA1 ILE 130 HA -0.26 0.18 1.02 -0.75 4.18 4.37 2a1fA1 ILE 130 HB -0.08 -0.06 0.18 -0.04 1.89 1.89 2a1fA1 ILE 130 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 2a1fA1 ILE 130 HG13 -0.10 -0.01 -0.24 -0.04 1.21 0.82 2a1fA1 ILE 130 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2a1fA1 ILE 130 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.65 2a1fA1 PHE 131 H -0.13 0.85 0.46 -0.55 8.34 8.97 2a1fA1 PHE 131 HA -0.03 0.24 1.04 -0.75 4.62 5.12 2a1fA1 PHE 131 HB2 -0.07 -0.08 0.15 -0.04 3.15 3.11 2a1fA1 PHE 131 HB3 -0.16 -0.00 -0.03 -0.04 3.06 2.83 2a1fA1 PHE 131 HD2 0.03 -0.03 -0.16 -0.04 7.28 7.08 2a1fA1 PHE 131 HE2 0.19 -0.01 -0.15 -0.04 7.38 7.37 2a1fA1 PHE 131 HZ 0.15 0.07 -0.13 -0.04 7.32 7.37 2a1fA1 SER 132 H 0.06 0.66 0.37 -0.55 8.46 9.00 2a1fA1 SER 132 HA -0.01 0.12 0.93 -0.75 4.49 4.78 2a1fA1 SER 132 HB2 -0.03 -0.12 -0.24 -0.04 3.95 3.52 2a1fA1 SER 132 HB3 -0.01 0.06 -0.15 -0.04 3.93 3.79 2a1fA1 ALA 133 H -0.08 0.19 0.16 -0.55 8.40 8.12 2a1fA1 ALA 133 HA -0.18 0.09 0.38 -0.75 4.34 3.88 2a1fA1 ALA 133 HB3 -0.95 0.02 0.11 -0.04 1.41 0.55 2a1fA1 GLY 134 H -0.07 0.06 -0.27 -0.55 8.43 7.60 2a1fA1 GLY 134 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 2a1fA1 GLY 134 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.78 2a1fA1 THR 135 H -0.02 0.10 0.17 -0.55 8.28 7.99 2a1fA1 THR 135 HA -0.12 0.26 0.88 -0.75 4.39 4.65 2a1fA1 THR 135 HB -0.11 0.07 0.14 -0.04 4.32 4.39 2a1fA1 THR 135 HG23 -0.15 -0.01 -0.08 -0.04 1.22 0.94 2a1fA1 GLY 136 H -0.00 0.32 0.03 -0.55 8.43 8.23 2a1fA1 GLY 136 HA2 0.30 0.02 0.29 -0.51 4.01 4.11 2a1fA1 GLY 136 HA3 0.14 0.19 0.65 -0.51 4.01 4.48 2a1fA1 ASN 137 H 0.09 -0.03 -0.28 -0.55 8.53 7.77 2a1fA1 ASN 137 HA 0.13 0.23 0.83 -0.75 4.76 5.19 2a1fA1 ASN 137 HB2 0.11 -0.09 -0.04 -0.04 2.88 2.82 2a1fA1 ASN 137 HB3 0.22 0.10 -0.03 -0.04 2.79 3.04 2a1fA1 ASN 137 HD21 0.01 0.04 -0.08 -0.04 7.03 6.97 2a1fA1 ASN 137 HD22 -0.02 -0.04 -0.15 -0.04 7.74 7.49 2a1fA1 PRO 138 HA -0.10 0.06 0.59 -0.51 4.44 4.49 2a1fA1 PRO 138 HB2 -1.17 -0.03 0.04 -0.04 2.28 1.08 2a1fA1 PRO 138 HB3 -0.46 0.05 0.14 -0.04 2.02 1.72 2a1fA1 PRO 138 HG2 -0.60 0.06 -0.03 -0.04 2.03 1.42 2a1fA1 PRO 138 HG3 -0.43 0.02 0.06 -0.04 2.03 1.63 2a1fA1 PRO 138 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 2a1fA1 PRO 138 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 2a1fA1 PHE 139 H -0.19 0.10 0.11 -0.55 8.34 7.80 2a1fA1 PHE 139 HA -0.17 -0.02 0.28 -0.75 4.62 3.96 2a1fA1 PHE 139 HB2 -0.48 0.23 0.03 -0.04 3.15 2.89 2a1fA1 PHE 139 HB3 -0.35 -0.02 0.15 -0.04 3.06 2.81 2a1fA1 PHE 139 HD2 -0.08 0.04 -0.07 -0.04 7.28 7.13 2a1fA1 PHE 139 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 2a1fA1 PHE 139 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 2a1fA1 PHE 140 H 0.09 0.20 -0.41 -0.55 8.34 7.67 2a1fA1 PHE 140 HA 0.07 0.06 0.80 -0.75 4.62 4.78 2a1fA1 PHE 140 HB2 0.03 0.07 -0.02 -0.04 3.15 3.19 2a1fA1 PHE 140 HB3 0.03 -0.05 -0.02 -0.04 3.06 2.97 2a1fA1 PHE 140 HD2 0.05 -0.00 -0.13 -0.04 7.28 7.15 2a1fA1 PHE 140 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.35 2a1fA1 PHE 140 HZ 0.07 0.01 -0.05 -0.04 7.32 7.30 2a1fA1 THR 141 H 0.14 0.09 0.11 -0.55 8.28 8.07 2a1fA1 THR 141 HA 0.08 0.18 0.41 -0.75 4.39 4.30 2a1fA1 THR 141 HB 0.06 -0.05 0.20 -0.04 4.32 4.49 2a1fA1 THR 141 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 2a1fA1 THR 142 H 0.06 0.17 0.20 -0.55 8.28 8.16 2a1fA1 THR 142 HA 0.04 0.15 0.47 -0.75 4.39 4.30 2a1fA1 THR 142 HB 0.04 -0.03 0.11 -0.04 4.32 4.41 2a1fA1 THR 142 HG23 0.04 0.04 -0.20 -0.04 1.22 1.06 2a1fA1 ASP 143 H 0.05 0.02 -0.13 -0.55 8.40 7.80 2a1fA1 ASP 143 HA 0.05 0.18 0.43 -0.75 4.63 4.54 2a1fA1 ASP 143 HB2 0.07 -0.16 0.09 -0.04 2.71 2.67 2a1fA1 ASP 143 HB3 0.08 0.11 -0.01 -0.04 2.70 2.83 2a1fA1 SER 144 H 0.08 0.00 -0.33 -0.55 8.46 7.66 2a1fA1 SER 144 HA 0.05 0.09 0.48 -0.75 4.49 4.35 2a1fA1 SER 144 HB2 0.15 -0.03 0.06 -0.04 3.95 4.09 2a1fA1 SER 144 HB3 0.09 0.13 -0.13 -0.04 3.93 3.98 2a1fA1 THR 145 H 0.03 0.29 -0.26 -0.55 8.28 7.79 2a1fA1 THR 145 HA -0.08 0.08 0.45 -0.75 4.39 4.08 2a1fA1 THR 145 HB 0.00 0.15 0.15 -0.04 4.32 4.58 2a1fA1 THR 145 HG23 -0.07 0.02 -0.21 -0.04 1.22 0.92 2a1fA1 ALA 146 H 0.01 0.53 -0.09 -0.55 8.40 8.30 2a1fA1 ALA 146 HA 0.01 0.04 0.37 -0.75 4.34 4.02 2a1fA1 ALA 146 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2a1fA1 CYS 147 H -0.00 0.39 -0.24 -0.55 8.50 8.09 2a1fA1 CYS 147 HA -0.03 0.10 0.31 -0.75 4.58 4.20 2a1fA1 CYS 147 HB2 -0.02 -0.01 0.12 -0.04 2.97 3.01 2a1fA1 CYS 147 HB3 -0.05 0.02 -0.10 -0.04 2.97 2.81 2a1fA1 LEU 148 H -0.08 0.46 -0.19 -0.55 8.37 8.01 2a1fA1 LEU 148 HA -0.16 0.06 0.39 -0.75 4.35 3.89 2a1fA1 LEU 148 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.51 2a1fA1 LEU 148 HB3 -0.14 0.03 0.14 -0.04 1.64 1.62 2a1fA1 LEU 148 HG -0.18 0.02 -0.39 -0.04 1.64 1.05 2a1fA1 LEU 148 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.72 2a1fA1 LEU 148 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 2a1fA1 ARG 149 H -0.16 0.67 -0.12 -0.55 8.46 8.29 2a1fA1 ARG 149 HA -0.28 0.01 0.44 -0.75 4.34 3.75 2a1fA1 ARG 149 HB2 -0.18 0.06 0.05 -0.04 1.90 1.80 2a1fA1 ARG 149 HB3 -0.61 -0.01 -0.08 -0.04 1.80 1.06 2a1fA1 ARG 149 HG2 -0.38 0.04 -0.02 -0.04 1.67 1.26 2a1fA1 ARG 149 HG3 -0.48 -0.07 -0.11 -0.04 1.67 0.97 2a1fA1 ARG 149 HD2 -1.87 -0.00 -0.10 -0.04 3.22 1.22 2a1fA1 ARG 149 HD3 -0.83 -0.01 -0.09 -0.04 3.22 2.25 2a1fA1 GLY 150 H -0.06 0.55 -0.22 -0.55 8.43 8.15 2a1fA1 GLY 150 HA2 0.03 -0.00 0.23 -0.51 4.01 3.76 2a1fA1 GLY 150 HA3 -0.01 0.09 0.20 -0.51 4.01 3.78 2a1fA1 ILE 151 H -0.09 0.48 -0.22 -0.55 8.25 7.87 2a1fA1 ILE 151 HA -0.06 0.10 0.44 -0.75 4.18 3.91 2a1fA1 ILE 151 HB -0.22 0.03 0.13 -0.04 1.89 1.79 2a1fA1 ILE 151 HG12 -0.13 0.03 -0.01 -0.04 1.49 1.34 2a1fA1 ILE 151 HG13 -0.11 0.04 0.03 -0.04 1.21 1.12 2a1fA1 ILE 151 HG23 -0.31 -0.01 -0.10 -0.04 0.93 0.48 2a1fA1 ILE 151 HD13 -0.37 -0.03 -0.15 -0.04 0.88 0.28 2a1fA1 GLU 152 H -0.09 0.47 -0.20 -0.55 8.60 8.24 2a1fA1 GLU 152 HA -0.11 0.00 0.30 -0.75 4.29 3.72 2a1fA1 GLU 152 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 2a1fA1 GLU 152 HB3 0.16 -0.13 -0.07 -0.04 1.99 1.91 2a1fA1 GLU 152 HG2 -0.16 -0.06 0.02 -0.04 2.34 2.10 2a1fA1 GLU 152 HG3 -0.13 0.17 0.07 -0.04 2.34 2.41 2a1fA1 ILE 153 H 0.06 0.59 -0.15 -0.55 8.25 8.21 2a1fA1 ILE 153 HA 0.23 0.14 0.83 -0.75 4.18 4.63 2a1fA1 ILE 153 HB 0.19 0.02 0.05 -0.04 1.89 2.10 2a1fA1 ILE 153 HG12 0.34 -0.11 -0.15 -0.04 1.49 1.54 2a1fA1 ILE 153 HG13 0.10 0.38 -0.07 -0.04 1.21 1.58 2a1fA1 ILE 153 HG23 0.30 -0.02 -0.08 -0.04 0.93 1.09 2a1fA1 ILE 153 HD13 0.11 0.01 -0.30 -0.04 0.88 0.66 2a1fA1 GLU 154 H 0.05 0.27 -0.54 -0.55 8.60 7.84 2a1fA1 GLU 154 HA 0.04 0.11 0.29 -0.75 4.29 3.97 2a1fA1 GLU 154 HB2 0.09 0.08 -0.12 -0.04 2.09 2.09 2a1fA1 GLU 154 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 2a1fA1 GLU 154 HG2 0.05 0.00 -0.01 -0.04 2.34 2.34 2a1fA1 GLU 154 HG3 0.10 0.07 -0.23 -0.04 2.34 2.24 2a1fA1 ALA 155 H 0.03 0.51 -0.01 -0.55 8.40 8.38 2a1fA1 ALA 155 HA 0.03 0.07 0.37 -0.75 4.34 4.07 2a1fA1 ALA 155 HB3 0.02 -0.04 -0.12 -0.04 1.41 1.23 2a1fA1 ASP 156 H 0.01 0.56 0.35 -0.55 8.40 8.77 2a1fA1 ASP 156 HA 0.04 0.11 0.61 -0.75 4.63 4.63 2a1fA1 ASP 156 HB2 0.04 0.04 0.21 -0.04 2.71 2.95 2a1fA1 ASP 156 HB3 0.17 0.01 0.16 -0.04 2.70 3.01 2a1fA1 VAL 157 H -0.11 0.15 -0.03 -0.55 8.24 7.70 2a1fA1 VAL 157 HA -0.08 0.26 0.67 -0.75 4.13 4.23 2a1fA1 VAL 157 HB -0.42 0.14 -0.40 -0.04 2.12 1.40 2a1fA1 VAL 157 HG13 -1.06 -0.03 -0.15 -0.04 0.97 -0.31 2a1fA1 VAL 157 HG23 -0.20 -0.00 -0.27 -0.04 0.95 0.44 2a1fA1 VAL 158 H -0.03 0.75 0.25 -0.55 8.24 8.66 2a1fA1 VAL 158 HA -0.02 0.23 0.96 -0.75 4.13 4.55 2a1fA1 VAL 158 HB 0.02 0.04 0.11 -0.04 2.12 2.25 2a1fA1 VAL 158 HG13 0.04 -0.05 -0.21 -0.04 0.97 0.72 2a1fA1 VAL 158 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.74 2a1fA1 LEU 159 H -0.00 0.64 0.21 -0.55 8.37 8.66 2a1fA1 LEU 159 HA 0.08 0.21 0.91 -0.75 4.35 4.80 2a1fA1 LEU 159 HB2 0.11 -0.12 0.19 -0.04 1.64 1.77 2a1fA1 LEU 159 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 2a1fA1 LEU 159 HG -0.12 -0.01 -0.14 -0.04 1.64 1.33 2a1fA1 LEU 159 HD13 -0.14 0.00 -0.13 -0.04 0.93 0.62 2a1fA1 LEU 159 HD23 -0.18 0.02 -0.21 -0.04 0.89 0.49 2a1fA1 LYS 160 H 0.17 0.74 0.26 -0.55 8.42 9.04 2a1fA1 LYS 160 HA 0.09 0.05 0.81 -0.75 4.32 4.51 2a1fA1 LYS 160 HB2 0.09 -0.05 0.01 -0.04 1.87 1.88 2a1fA1 LYS 160 HB3 0.11 0.06 0.15 -0.04 1.79 2.06 2a1fA1 LYS 160 HG2 0.05 -0.03 -0.09 -0.04 1.46 1.35 2a1fA1 LYS 160 HG3 0.04 0.03 -0.07 -0.04 1.46 1.42 2a1fA1 LYS 160 HD2 0.07 -0.13 -0.03 -0.04 1.69 1.56 2a1fA1 LYS 160 HD3 0.09 0.02 -0.05 -0.04 1.68 1.69 2a1fA1 LYS 160 HE2 0.06 0.08 0.13 -0.04 2.99 3.21 2a1fA1 LYS 160 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 2a1fA1 ALA 161 H 0.06 0.52 0.28 -0.55 8.40 8.71 2a1fA1 ALA 161 HA -0.87 0.05 0.60 -0.75 4.34 3.37 2a1fA1 ALA 161 HB3 -0.14 0.00 0.15 -0.04 1.41 1.38 2a1fA1 THR 162 H -0.40 0.62 0.49 -0.55 8.28 8.44 2a1fA1 THR 162 HA -0.08 0.08 0.77 -0.75 4.39 4.41 2a1fA1 THR 162 HB -0.02 -0.17 0.21 -0.04 4.32 4.30 2a1fA1 THR 162 HG23 -0.02 0.07 -0.20 -0.04 1.22 1.03 2a1fA1 LYS 163 H -0.03 0.14 0.16 -0.55 8.42 8.13 2a1fA1 LYS 163 HA -0.05 0.13 0.92 -0.75 4.32 4.57 2a1fA1 LYS 163 HB2 -0.02 -0.00 0.06 -0.04 1.87 1.87 2a1fA1 LYS 163 HB3 -0.02 0.07 0.16 -0.04 1.79 1.95 2a1fA1 LYS 163 HG2 -0.03 -0.12 -0.14 -0.04 1.46 1.14 2a1fA1 LYS 163 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 2a1fA1 LYS 163 HD2 -0.03 0.02 0.06 -0.04 1.69 1.69 2a1fA1 LYS 163 HD3 -0.04 -0.01 -0.19 -0.04 1.68 1.40 2a1fA1 LYS 163 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 2a1fA1 LYS 163 HE3 -0.02 0.09 -0.04 -0.04 2.99 2.99 2a1fA1 VAL 164 H 0.00 0.07 -0.01 -0.55 8.24 7.74 2a1fA1 VAL 164 HA 0.04 0.25 0.85 -0.75 4.13 4.52 2a1fA1 VAL 164 HB 0.22 -0.05 0.10 -0.04 2.12 2.35 2a1fA1 VAL 164 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 2a1fA1 VAL 164 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.97 2a1fA1 ASP 165 H 0.28 0.16 0.09 -0.55 8.40 8.38 2a1fA1 ASP 165 HA 0.10 0.01 0.24 -0.75 4.63 4.22 2a1fA1 ASP 165 HB2 0.19 0.01 0.06 -0.04 2.71 2.93 2a1fA1 ASP 165 HB3 0.07 0.05 0.05 -0.04 2.70 2.83 2a1fA1 GLY 166 H 0.20 0.13 -0.20 -0.55 8.43 8.02 2a1fA1 GLY 166 HA2 0.07 0.12 0.07 -0.51 4.01 3.77 2a1fA1 GLY 166 HA3 -0.01 0.15 0.44 -0.51 4.01 4.08 2a1fA1 VAL 167 H 0.01 0.25 0.10 -0.55 8.24 8.05 2a1fA1 VAL 167 HA 0.12 0.10 0.71 -0.75 4.13 4.31 2a1fA1 VAL 167 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 2a1fA1 VAL 167 HG13 0.00 0.04 -0.18 -0.04 0.97 0.79 2a1fA1 VAL 167 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 2a1fA1 TYR 168 H 0.29 0.13 0.13 -0.55 8.29 8.29 2a1fA1 TYR 168 HA 0.13 0.31 0.77 -0.75 4.56 5.02 2a1fA1 TYR 168 HB2 0.05 0.11 0.01 -0.04 3.06 3.18 2a1fA1 TYR 168 HB3 0.04 -0.24 -0.07 -0.04 2.98 2.67 2a1fA1 TYR 168 HD2 0.02 0.01 -0.39 -0.04 7.15 6.76 2a1fA1 TYR 168 HE2 0.01 -0.08 -0.08 -0.04 6.85 6.66 2a1fA1 ASP 169 H 0.21 0.24 0.03 -0.55 8.40 8.33 2a1fA1 ASP 169 HA 0.22 0.15 0.70 -0.75 4.63 4.94 2a1fA1 ASP 169 HB2 0.09 -0.07 0.10 -0.04 2.71 2.78 2a1fA1 ASP 169 HB3 0.08 0.03 0.05 -0.04 2.70 2.83 2a1fA1 CYS 170 H 0.16 0.10 -0.12 -0.55 8.50 8.09 2a1fA1 CYS 170 HA 0.04 0.27 0.64 -0.75 4.58 4.78 2a1fA1 CYS 170 HB2 -0.04 0.00 0.07 -0.04 2.97 2.96 2a1fA1 CYS 170 HB3 -0.01 0.05 0.03 -0.04 2.97 3.01 2a1fA1 ALA 178 HA 0.09 -0.14 1.48 -0.75 4.34 5.01 2a1fA1 ALA 178 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 2a1fA1 LYS 179 H 0.06 0.06 0.00 -0.55 8.42 7.99 2a1fA1 LYS 179 HA -0.02 0.17 0.79 -0.75 4.32 4.51 2a1fA1 LYS 179 HB2 -0.07 0.01 0.05 -0.04 1.87 1.82 2a1fA1 LYS 179 HB3 -0.25 -0.04 0.02 -0.04 1.79 1.49 2a1fA1 LYS 179 HG2 -0.21 0.03 -0.08 -0.04 1.46 1.16 2a1fA1 LYS 179 HG3 -0.10 0.03 0.04 -0.04 1.46 1.39 2a1fA1 LYS 179 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 2a1fA1 LYS 179 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.51 2a1fA1 LYS 179 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 2a1fA1 LYS 179 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 2a1fA1 LEU 180 H -0.13 0.19 0.11 -0.55 8.37 7.99 2a1fA1 LEU 180 HA -0.65 0.07 0.50 -0.75 4.35 3.52 2a1fA1 LEU 180 HB2 -0.47 -0.06 0.01 -0.04 1.64 1.08 2a1fA1 LEU 180 HB3 -0.19 -0.01 0.06 -0.04 1.64 1.46 2a1fA1 LEU 180 HG -0.19 0.32 -0.29 -0.04 1.64 1.44 2a1fA1 LEU 180 HD13 -0.59 -0.01 -0.32 -0.04 0.93 -0.03 2a1fA1 LEU 180 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 2a1fA1 TYR 181 H 0.03 0.66 0.29 -0.55 8.29 8.72 2a1fA1 TYR 181 HA -0.06 0.08 0.78 -0.75 4.56 4.61 2a1fA1 TYR 181 HB2 -0.05 0.01 0.01 -0.04 3.06 2.99 2a1fA1 TYR 181 HB3 -0.03 -0.01 -0.03 -0.04 2.98 2.87 2a1fA1 TYR 181 HD2 -0.03 0.10 -0.08 -0.04 7.15 7.11 2a1fA1 TYR 181 HE2 0.00 0.01 -0.23 -0.04 6.85 6.59 2a1fA1 LYS 182 H 0.07 0.04 0.19 -0.55 8.42 8.17 2a1fA1 LYS 182 HA 0.02 0.36 1.04 -0.75 4.32 4.98 2a1fA1 LYS 182 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 2a1fA1 LYS 182 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 2a1fA1 LYS 182 HG2 0.01 0.09 0.17 -0.04 1.46 1.69 2a1fA1 LYS 182 HG3 0.00 0.06 0.10 -0.04 1.46 1.58 2a1fA1 LYS 182 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 2a1fA1 LYS 182 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 2a1fA1 LYS 182 HE2 0.00 0.07 0.10 -0.04 2.99 3.12 2a1fA1 LYS 182 HE3 0.00 -0.11 -0.02 -0.04 2.99 2.82 2a1fA1 ASN 183 H 0.07 0.07 0.24 -0.55 8.53 8.36 2a1fA1 ASN 183 HA 0.01 0.38 0.94 -0.75 4.76 5.34 2a1fA1 ASN 183 HB2 0.02 -0.08 0.06 -0.04 2.88 2.84 2a1fA1 ASN 183 HB3 -0.00 0.02 0.04 -0.04 2.79 2.81 2a1fA1 ASN 183 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 2a1fA1 ASN 183 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 2a1fA1 LEU 184 H -0.03 0.68 0.37 -0.55 8.37 8.84 2a1fA1 LEU 184 HA -0.04 0.04 0.71 -0.75 4.35 4.32 2a1fA1 LEU 184 HB2 -0.04 0.02 -0.06 -0.04 1.64 1.52 2a1fA1 LEU 184 HB3 -0.07 0.00 0.02 -0.04 1.64 1.55 2a1fA1 LEU 184 HG -0.04 0.02 -0.59 -0.04 1.64 0.98 2a1fA1 LEU 184 HD13 -0.16 -0.00 -0.19 -0.04 0.93 0.53 2a1fA1 LEU 184 HD23 -0.41 -0.01 -0.03 -0.04 0.89 0.41 2a1fA1 SER 185 H -0.04 0.05 0.17 -0.55 8.46 8.09 2a1fA1 SER 185 HA -0.21 0.67 1.00 -0.75 4.49 5.21 2a1fA1 SER 185 HB2 -0.02 -0.13 0.27 -0.04 3.95 4.03 2a1fA1 SER 185 HB3 -0.04 0.14 0.11 -0.04 3.93 4.11 2a1fA1 TYR 186 H -0.19 0.27 0.11 -0.55 8.29 7.94 2a1fA1 TYR 186 HA 0.40 0.12 0.42 -0.75 4.56 4.74 2a1fA1 TYR 186 HB2 0.02 -0.03 0.08 -0.04 3.06 3.08 2a1fA1 TYR 186 HB3 0.02 0.04 0.00 -0.04 2.98 3.00 2a1fA1 TYR 186 HD2 -0.42 -0.07 -0.04 -0.04 7.15 6.57 2a1fA1 TYR 186 HE2 -0.17 0.05 -0.13 -0.04 6.85 6.56 2a1fA1 ALA 187 H 0.15 0.07 -0.08 -0.55 8.40 7.99 2a1fA1 ALA 187 HA 0.12 0.12 0.35 -0.75 4.34 4.18 2a1fA1 ALA 187 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 2a1fA1 GLU 188 H 0.04 0.01 -0.25 -0.55 8.60 7.85 2a1fA1 GLU 188 HA -0.01 0.10 0.43 -0.75 4.29 4.05 2a1fA1 GLU 188 HB2 -0.02 -0.21 0.18 -0.04 2.09 2.00 2a1fA1 GLU 188 HB3 -0.07 0.12 0.01 -0.04 1.99 2.01 2a1fA1 GLU 188 HG2 -0.07 0.08 0.01 -0.04 2.34 2.32 2a1fA1 GLU 188 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 2a1fA1 VAL 189 H 0.03 0.43 -0.24 -0.55 8.24 7.90 2a1fA1 VAL 189 HA -0.15 0.02 0.29 -0.75 4.13 3.53 2a1fA1 VAL 189 HB 0.06 0.15 0.11 -0.04 2.12 2.40 2a1fA1 VAL 189 HG13 -0.68 -0.01 -0.20 -0.04 0.97 0.03 2a1fA1 VAL 189 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2a1fA1 ILE 190 H 0.03 0.37 -0.27 -0.55 8.25 7.83 2a1fA1 ILE 190 HA -0.08 0.05 0.43 -0.75 4.18 3.83 2a1fA1 ILE 190 HB 0.07 0.07 0.14 -0.04 1.89 2.13 2a1fA1 ILE 190 HG12 0.06 -0.05 -0.00 -0.04 1.49 1.45 2a1fA1 ILE 190 HG13 0.09 0.01 0.00 -0.04 1.21 1.27 2a1fA1 ILE 190 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 2a1fA1 ILE 190 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.95 2a1fA1 ASP 191 H -0.00 0.47 -0.08 -0.55 8.40 8.24 2a1fA1 ASP 191 HA -0.00 0.08 0.50 -0.75 4.63 4.46 2a1fA1 ASP 191 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 2a1fA1 ASP 191 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.64 2a1fA1 LYS 192 H -0.05 0.59 -0.06 -0.55 8.42 8.35 2a1fA1 LYS 192 HA -0.01 0.14 0.78 -0.75 4.32 4.48 2a1fA1 LYS 192 HB2 -0.11 -0.00 -0.01 -0.04 1.87 1.71 2a1fA1 LYS 192 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 2a1fA1 LYS 192 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2a1fA1 LYS 192 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 2a1fA1 LYS 192 HD2 -0.20 -0.04 -0.07 -0.04 1.69 1.34 2a1fA1 LYS 192 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2a1fA1 LYS 192 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2a1fA1 LYS 192 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 2a1fA1 GLU 193 H -0.05 0.14 -0.62 -0.55 8.60 7.52 2a1fA1 GLU 193 HA -0.06 0.05 0.31 -0.75 4.29 3.84 2a1fA1 GLU 193 HB2 -0.02 0.12 -0.10 -0.04 2.09 2.04 2a1fA1 GLU 193 HB3 -0.03 -0.10 0.13 -0.04 1.99 1.95 2a1fA1 GLU 193 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.28 2a1fA1 GLU 193 HG3 -0.02 0.05 -0.34 -0.04 2.34 1.99 2a1fA1 LEU 194 H -0.11 0.33 -0.16 -0.55 8.37 7.88 2a1fA1 LEU 194 HA -0.05 0.13 0.44 -0.75 4.35 4.12 2a1fA1 LEU 194 HB2 -0.17 -0.09 -0.00 -0.04 1.64 1.34 2a1fA1 LEU 194 HB3 -0.11 -0.01 -0.08 -0.04 1.64 1.40 2a1fA1 LEU 194 HG -0.13 0.04 -0.20 -0.04 1.64 1.31 2a1fA1 LEU 194 HD13 -0.49 -0.03 -0.14 -0.04 0.93 0.23 2a1fA1 LEU 194 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2a1fA1 LYS 195 H -0.02 0.20 0.10 -0.55 8.42 8.14 2a1fA1 LYS 195 HA -0.07 0.08 0.71 -0.75 4.32 4.29 2a1fA1 LYS 195 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.72 2a1fA1 LYS 195 HB3 -0.02 0.06 0.03 -0.04 1.79 1.81 2a1fA1 LYS 195 HG2 0.01 0.10 0.08 -0.04 1.46 1.60 2a1fA1 LYS 195 HG3 0.02 -0.01 0.18 -0.04 1.46 1.61 2a1fA1 LYS 195 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2a1fA1 LYS 195 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2a1fA1 LYS 195 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.92 2a1fA1 LYS 195 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 2a1fA1 VAL 196 H -0.11 0.14 0.07 -0.55 8.24 7.79 2a1fA1 VAL 196 HA 0.01 0.19 0.72 -0.75 4.13 4.30 2a1fA1 VAL 196 HB -0.22 -0.03 -0.01 -0.04 2.12 1.83 2a1fA1 VAL 196 HG13 0.17 -0.00 -0.19 -0.04 0.97 0.91 2a1fA1 VAL 196 HG23 -0.06 0.01 -0.33 -0.04 0.95 0.53 2a1fA1 MET 197 H -0.07 0.31 0.17 -0.55 8.47 8.33 2a1fA1 MET 197 HA 0.03 0.07 0.28 -0.75 4.52 4.15 2a1fA1 MET 197 HB2 0.09 -0.25 0.14 -0.04 2.15 2.09 2a1fA1 MET 197 HB3 0.09 0.23 0.07 -0.04 2.03 2.38 2a1fA1 MET 197 HG2 0.28 0.00 -0.26 -0.04 2.63 2.61 2a1fA1 MET 197 HG3 0.24 0.01 -0.21 -0.04 2.56 2.56 2a1fA1 MET 197 HE3 0.13 0.03 -0.15 -0.04 2.10 2.07 2a1fA1 ASP 198 H 0.06 0.01 0.13 -0.55 8.40 8.05 2a1fA1 ASP 198 HA 0.02 0.20 0.44 -0.75 4.63 4.54 2a1fA1 ASP 198 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2a1fA1 ASP 198 HB3 0.03 0.08 0.15 -0.04 2.70 2.92 2a1fA1 LEU 199 H 0.03 0.21 0.20 -0.55 8.37 8.26 2a1fA1 LEU 199 HA 0.09 0.16 0.27 -0.75 4.35 4.12 2a1fA1 LEU 199 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2a1fA1 LEU 199 HB3 0.04 -0.03 0.12 -0.04 1.64 1.72 2a1fA1 LEU 199 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 2a1fA1 LEU 199 HD13 0.08 0.02 0.03 -0.04 0.93 1.01 2a1fA1 LEU 199 HD23 0.02 0.02 -0.01 -0.04 0.89 0.89 2a1fA1 SER 200 H 0.08 0.03 -0.19 -0.55 8.46 7.82 2a1fA1 SER 200 HA 0.08 0.18 0.39 -0.75 4.49 4.39 2a1fA1 SER 200 HB2 0.15 -0.11 0.02 -0.04 3.95 3.98 2a1fA1 SER 200 HB3 0.16 0.11 0.02 -0.04 3.93 4.18 2a1fA1 ALA 201 H 0.11 0.02 -0.23 -0.55 8.40 7.76 2a1fA1 ALA 201 HA 0.07 0.11 0.40 -0.75 4.34 4.17 2a1fA1 ALA 201 HB3 0.10 0.02 -0.14 -0.04 1.41 1.35 2a1fA1 PHE 202 H 0.23 0.52 -0.21 -0.55 8.34 8.33 2a1fA1 PHE 202 HA 0.04 0.06 0.18 -0.75 4.62 4.14 2a1fA1 PHE 202 HB2 0.04 0.00 -0.10 -0.04 3.15 3.06 2a1fA1 PHE 202 HB3 0.03 0.07 -0.05 -0.04 3.06 3.07 2a1fA1 PHE 202 HD2 0.06 -0.01 -0.15 -0.04 7.28 7.14 2a1fA1 PHE 202 HE2 0.13 0.07 -0.05 -0.04 7.38 7.49 2a1fA1 PHE 202 HZ 0.16 -0.00 -0.03 -0.04 7.32 7.40 2a1fA1 THR 203 H 0.12 0.37 -0.39 -0.55 8.28 7.83 2a1fA1 THR 203 HA -0.04 0.03 0.45 -0.75 4.39 4.07 2a1fA1 THR 203 HB 0.05 0.04 0.15 -0.04 4.32 4.52 2a1fA1 THR 203 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 2a1fA1 LEU 204 H 0.01 0.42 -0.21 -0.55 8.37 8.03 2a1fA1 LEU 204 HA 0.05 0.04 0.47 -0.75 4.35 4.16 2a1fA1 LEU 204 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 2a1fA1 LEU 204 HB3 -0.02 0.08 0.15 -0.04 1.64 1.80 2a1fA1 LEU 204 HG -0.12 0.05 -0.19 -0.04 1.64 1.34 2a1fA1 LEU 204 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2a1fA1 LEU 204 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.68 2a1fA1 ALA 205 H -0.10 0.44 -0.13 -0.55 8.40 8.06 2a1fA1 ALA 205 HA -0.09 0.07 0.42 -0.75 4.34 3.99 2a1fA1 ALA 205 HB3 -0.14 0.06 0.02 -0.04 1.41 1.31 2a1fA1 ARG 206 H -0.43 0.35 -0.33 -0.55 8.46 7.49 2a1fA1 ARG 206 HA -1.49 0.02 0.35 -0.75 4.34 2.46 2a1fA1 ARG 206 HB2 -0.72 0.10 0.13 -0.04 1.90 1.37 2a1fA1 ARG 206 HB3 -0.33 0.10 0.18 -0.04 1.80 1.72 2a1fA1 ARG 206 HG2 -0.31 0.04 -0.16 -0.04 1.67 1.21 2a1fA1 ARG 206 HG3 -0.71 -0.11 0.01 -0.04 1.67 0.82 2a1fA1 ARG 206 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.08 2a1fA1 ARG 206 HD3 -0.08 0.04 -0.03 -0.04 3.22 3.11 2a1fA1 ASP 207 H -0.19 0.57 -0.03 -0.55 8.40 8.20 2a1fA1 ASP 207 HA -0.19 0.01 0.36 -0.75 4.63 4.06 2a1fA1 ASP 207 HB2 -0.12 0.06 0.08 -0.04 2.71 2.69 2a1fA1 ASP 207 HB3 -0.28 -0.03 0.06 -0.04 2.70 2.41 2a1fA1 HIS 208 H -0.05 0.24 -0.49 -0.55 8.41 7.56 2a1fA1 HIS 208 HA -0.07 0.17 0.86 -0.75 4.63 4.84 2a1fA1 HIS 208 HB2 -0.09 0.07 0.06 -0.04 3.26 3.26 2a1fA1 HIS 208 HB3 -0.06 0.01 0.11 -0.04 3.20 3.21 2a1fA1 HIS 208 HD2 -0.07 0.02 0.00 -0.04 6.97 6.88 2a1fA1 HIS 208 HE1 -0.07 -0.08 -0.04 -0.04 7.75 7.51 2a1fA1 GLY 209 H -0.14 0.24 -0.29 -0.55 8.43 7.69 2a1fA1 GLY 209 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 2a1fA1 GLY 209 HA3 0.02 0.01 0.41 -0.51 4.01 3.94 2a1fA1 MET 210 H -0.02 0.26 -0.12 -0.55 8.47 8.04 2a1fA1 MET 210 HA 0.04 0.25 0.62 -0.75 4.52 4.68 2a1fA1 MET 210 HB2 -0.00 0.03 -0.02 -0.04 2.15 2.11 2a1fA1 MET 210 HB3 -0.02 -0.17 0.13 -0.04 2.03 1.93 2a1fA1 MET 210 HG2 -0.01 -0.14 -0.14 -0.04 2.63 2.30 2a1fA1 MET 210 HG3 0.01 0.04 -0.33 -0.04 2.56 2.24 2a1fA1 MET 210 HE3 -0.01 -0.00 -0.25 -0.04 2.10 1.80 2a1fA1 PRO 211 HA 0.09 0.12 0.81 -0.51 4.44 4.96 2a1fA1 PRO 211 HB2 0.05 -0.00 0.00 -0.04 2.28 2.29 2a1fA1 PRO 211 HB3 0.04 -0.06 0.18 -0.04 2.02 2.14 2a1fA1 PRO 211 HG2 0.04 0.12 0.28 -0.04 2.03 2.43 2a1fA1 PRO 211 HG3 0.07 0.01 0.18 -0.04 2.03 2.25 2a1fA1 PRO 211 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 2a1fA1 PRO 211 HD3 0.07 0.34 0.35 -0.04 3.65 4.37 2a1fA1 ILE 212 H 0.04 0.60 0.40 -0.55 8.25 8.73 2a1fA1 ILE 212 HA 0.04 0.32 1.06 -0.75 4.18 4.84 2a1fA1 ILE 212 HB 0.12 -0.07 0.08 -0.04 1.89 1.98 2a1fA1 ILE 212 HG12 0.08 -0.06 -0.10 -0.04 1.49 1.36 2a1fA1 ILE 212 HG13 0.08 0.10 -0.54 -0.04 1.21 0.81 2a1fA1 ILE 212 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 2a1fA1 ILE 212 HD13 0.14 -0.04 -0.11 -0.04 0.88 0.83 2a1fA1 ARG 213 H 0.06 0.58 0.39 -0.55 8.46 8.93 2a1fA1 ARG 213 HA 0.08 0.40 1.02 -0.75 4.34 5.09 2a1fA1 ARG 213 HB2 0.02 -0.10 0.11 -0.04 1.90 1.89 2a1fA1 ARG 213 HB3 0.06 0.03 -0.11 -0.04 1.80 1.74 2a1fA1 ARG 213 HG2 0.07 -0.04 -0.27 -0.04 1.67 1.39 2a1fA1 ARG 213 HG3 0.08 0.01 -0.14 -0.04 1.67 1.59 2a1fA1 ARG 213 HD2 0.06 0.06 -0.12 -0.04 3.22 3.18 2a1fA1 ARG 213 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.12 2a1fA1 VAL 214 H 0.11 0.68 0.31 -0.55 8.24 8.79 2a1fA1 VAL 214 HA 0.17 0.28 0.95 -0.75 4.13 4.77 2a1fA1 VAL 214 HB 0.09 -0.10 0.19 -0.04 2.12 2.26 2a1fA1 VAL 214 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 2a1fA1 VAL 214 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 2a1fA1 PHE 215 H 0.14 0.44 0.22 -0.55 8.34 8.58 2a1fA1 PHE 215 HA 0.04 0.35 0.81 -0.75 4.62 5.07 2a1fA1 PHE 215 HB2 0.04 -0.02 -0.07 -0.04 3.15 3.05 2a1fA1 PHE 215 HB3 0.04 0.11 -0.43 -0.04 3.06 2.74 2a1fA1 PHE 215 HD2 0.03 0.06 -0.40 -0.04 7.28 6.93 2a1fA1 PHE 215 HE2 0.03 -0.02 -0.31 -0.04 7.38 7.03 2a1fA1 PHE 215 HZ 0.02 0.01 -0.13 -0.04 7.32 7.19 2a1fA1 ASN 216 H 0.16 0.21 0.05 -0.55 8.53 8.41 2a1fA1 ASN 216 HA -0.14 0.13 0.60 -0.75 4.76 4.60 2a1fA1 ASN 216 HB2 0.05 0.05 -0.44 -0.04 2.88 2.49 2a1fA1 ASN 216 HB3 0.07 -0.00 0.10 -0.04 2.79 2.91 2a1fA1 ASN 216 HD21 0.02 0.09 -0.15 -0.04 7.03 6.95 2a1fA1 ASN 216 HD22 0.05 -0.04 -0.21 -0.04 7.74 7.49 2a1fA1 MET 217 H -0.48 0.29 0.19 -0.55 8.47 7.93 2a1fA1 MET 217 HA 0.01 0.07 0.45 -0.75 4.52 4.29 2a1fA1 MET 217 HB2 -0.52 -0.06 0.07 -0.04 2.15 1.61 2a1fA1 MET 217 HB3 -0.19 0.04 0.03 -0.04 2.03 1.87 2a1fA1 MET 217 HG2 -0.01 -0.02 -0.08 -0.04 2.63 2.48 2a1fA1 MET 217 HG3 0.03 0.05 0.00 -0.04 2.56 2.59 2a1fA1 MET 217 HE3 0.10 0.01 -0.05 -0.04 2.10 2.11 2a1fA1 GLY 218 H -0.07 0.16 -0.16 -0.55 8.43 7.81 2a1fA1 GLY 218 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 2a1fA1 GLY 218 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.73 2a1fA1 LYS 219 H 0.03 0.21 -0.50 -0.55 8.42 7.61 2a1fA1 LYS 219 HA 0.03 0.13 0.55 -0.75 4.32 4.27 2a1fA1 LYS 219 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 2a1fA1 LYS 219 HB3 0.05 0.13 -0.02 -0.04 1.79 1.91 2a1fA1 LYS 219 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 2a1fA1 LYS 219 HG3 0.03 -0.11 -0.07 -0.04 1.46 1.27 2a1fA1 LYS 219 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 2a1fA1 LYS 219 HD3 0.08 0.02 0.04 -0.04 1.68 1.79 2a1fA1 LYS 219 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 2a1fA1 LYS 219 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 2a1fA1 PRO 220 HA 0.05 0.01 0.65 -0.51 4.44 4.64 2a1fA1 PRO 220 HB2 0.03 0.02 0.06 -0.04 2.28 2.34 2a1fA1 PRO 220 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 2a1fA1 PRO 220 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2a1fA1 PRO 220 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2a1fA1 PRO 220 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 2a1fA1 PRO 220 HD3 0.02 0.44 0.30 -0.04 3.65 4.37 2a1fA1 GLY 221 H 0.05 0.11 0.12 -0.55 8.43 8.16 2a1fA1 GLY 221 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 2a1fA1 GLY 221 HA3 0.04 0.23 0.65 -0.51 4.01 4.42 2a1fA1 ALA 222 H 0.10 0.59 -0.35 -0.55 8.40 8.19 2a1fA1 ALA 222 HA 0.09 0.04 0.24 -0.75 4.34 3.96 2a1fA1 ALA 222 HB3 0.27 -0.00 0.03 -0.04 1.41 1.67 2a1fA1 LEU 223 H 0.15 0.13 -0.19 -0.55 8.37 7.91 2a1fA1 LEU 223 HA -0.26 0.06 0.23 -0.75 4.35 3.63 2a1fA1 LEU 223 HB2 0.23 -0.01 0.00 -0.04 1.64 1.83 2a1fA1 LEU 223 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2a1fA1 LEU 223 HG -0.00 0.08 -0.36 -0.04 1.64 1.32 2a1fA1 LEU 223 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2a1fA1 LEU 223 HD23 0.07 0.00 -0.18 -0.04 0.89 0.74 2a1fA1 ARG 224 H 0.02 0.08 -0.21 -0.55 8.46 7.79 2a1fA1 ARG 224 HA -0.01 0.11 0.39 -0.75 4.34 4.08 2a1fA1 ARG 224 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 2a1fA1 ARG 224 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 2a1fA1 ARG 224 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.56 2a1fA1 ARG 224 HG3 0.00 0.03 -0.04 -0.04 1.67 1.62 2a1fA1 ARG 224 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 2a1fA1 ARG 224 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 2a1fA1 GLN 225 H -0.00 0.37 -0.27 -0.55 8.47 8.02 2a1fA1 GLN 225 HA -0.01 0.08 0.40 -0.75 4.36 4.07 2a1fA1 GLN 225 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 2a1fA1 GLN 225 HB3 0.00 -0.08 -0.14 -0.04 2.02 1.77 2a1fA1 GLN 225 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 2a1fA1 GLN 225 HG3 0.01 0.06 -0.05 -0.04 2.39 2.38 2a1fA1 GLN 225 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2a1fA1 GLN 225 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 2a1fA1 VAL 226 H -0.11 0.45 -0.19 -0.55 8.24 7.85 2a1fA1 VAL 226 HA -0.06 0.11 0.43 -0.75 4.13 3.86 2a1fA1 VAL 226 HB -0.46 0.05 0.04 -0.04 2.12 1.71 2a1fA1 VAL 226 HG13 -0.19 -0.01 -0.20 -0.04 0.97 0.54 2a1fA1 VAL 226 HG23 -0.40 0.05 -0.14 -0.04 0.95 0.42 2a1fA1 VAL 227 H -0.06 0.36 -0.24 -0.55 8.24 7.75 2a1fA1 VAL 227 HA 0.22 0.04 0.40 -0.75 4.13 4.04 2a1fA1 VAL 227 HB 0.01 0.08 0.07 -0.04 2.12 2.24 2a1fA1 VAL 227 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.94 2a1fA1 VAL 227 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.85 2a1fA1 THR 228 H -0.03 0.26 -0.44 -0.55 8.28 7.52 2a1fA1 THR 228 HA -0.07 0.13 0.78 -0.75 4.39 4.48 2a1fA1 THR 228 HB -0.03 -0.04 -0.25 -0.04 4.32 3.96 2a1fA1 THR 228 HG23 -0.01 -0.01 -0.33 -0.04 1.22 0.83 2a1fA1 GLY 229 H -0.07 0.41 -0.28 -0.55 8.43 7.95 2a1fA1 GLY 229 HA2 -0.07 0.05 0.47 -0.51 4.01 3.95 2a1fA1 GLY 229 HA3 -0.04 -0.04 0.34 -0.51 4.01 3.76 2a1fA1 THR 230 H -0.04 0.11 0.13 -0.55 8.28 7.93 2a1fA1 THR 230 HA -0.02 0.24 0.54 -0.75 4.39 4.40 2a1fA1 THR 230 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2a1fA1 THR 230 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2a1fA1 GLU 231 H -0.01 0.02 -0.22 -0.55 8.60 7.85 2a1fA1 GLU 231 HA 0.00 0.19 0.56 -0.75 4.29 4.29 2a1fA1 GLU 231 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2a1fA1 GLU 231 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.92 2a1fA1 GLU 231 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.17 2a1fA1 GLU 231 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 2a1fA1 GLU 232 H 0.01 0.07 -0.13 -0.55 8.60 8.00 2a1fA1 GLU 232 HA 0.03 -0.03 0.40 -0.75 4.29 3.95 2a1fA1 GLU 232 HB2 0.01 0.08 -0.16 -0.04 2.09 1.97 2a1fA1 GLU 232 HB3 0.05 -0.02 -0.15 -0.04 1.99 1.83 2a1fA1 GLU 232 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 2a1fA1 GLU 232 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.25 2a1fA1 GLY 233 H 0.05 0.00 0.25 -0.55 8.43 8.19 2a1fA1 GLY 233 HA2 0.07 0.23 0.58 -0.51 4.01 4.39 2a1fA1 GLY 233 HA3 0.12 0.06 0.49 -0.51 4.01 4.18 2a1fA1 THR 234 H 0.09 0.44 0.43 -0.55 8.28 8.69 2a1fA1 THR 234 HA 0.03 0.33 0.94 -0.75 4.39 4.94 2a1fA1 THR 234 HB 0.06 -0.14 0.19 -0.04 4.32 4.39 2a1fA1 THR 234 HG23 0.04 -0.03 -0.37 -0.04 1.22 0.83 2a1fA1 THR 235 H 0.03 0.74 0.29 -0.55 8.28 8.79 2a1fA1 THR 235 HA 0.04 0.23 1.08 -0.75 4.39 4.98 2a1fA1 THR 235 HB 0.02 -0.04 0.25 -0.04 4.32 4.51 2a1fA1 THR 235 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 2a1fA1 ILE 236 H 0.01 0.92 0.40 -0.55 8.25 9.03 2a1fA1 ILE 236 HA -0.09 0.28 1.03 -0.75 4.18 4.65 2a1fA1 ILE 236 HB 0.05 -0.06 0.12 -0.04 1.89 1.96 2a1fA1 ILE 236 HG12 0.04 -0.04 -0.22 -0.04 1.49 1.23 2a1fA1 ILE 236 HG13 0.04 -0.00 -0.58 -0.04 1.21 0.62 2a1fA1 ILE 236 HG23 -0.04 -0.02 -0.30 -0.04 0.93 0.52 2a1fA1 ILE 236 HD13 0.15 -0.02 -0.17 -0.04 0.88 0.79 2a1fA1 CYS 237 H -0.27 0.55 0.34 -0.55 8.50 8.57 2a1fA1 CYS 237 HA -0.37 0.13 0.57 -0.75 4.58 4.16 2a1fA1 CYS 237 HB2 -0.03 -0.01 0.16 -0.04 2.97 3.05 2a1fA1 CYS 237 HB3 -0.05 0.09 -0.14 -0.04 2.97 2.84 2a1fA1 GLU 238 H 0.02 0.24 0.13 -0.55 8.60 8.45 2a1fA1 GLU 238 HA 0.10 -0.18 0.52 -0.75 4.29 3.98 2a1fA1 GLU 238 HB2 0.20 0.06 0.18 -0.04 2.09 2.49 2a1fA1 GLU 238 HB3 0.07 0.10 0.09 -0.04 1.99 2.20 2a1fA1 GLU 238 HG2 0.08 0.06 -0.03 -0.04 2.34 2.41 2a1fA1 GLU 238 HG3 0.19 -0.11 0.10 -0.04 2.34 2.48 2a1fA1 GLY 239 H 0.05 -0.06 0.18 -0.55 8.43 8.05 2a1fA1 GLY 239 HA2 -0.01 0.20 0.32 -0.51 4.01 4.01 2a1fA1 GLY 239 HA3 0.01 -0.05 0.24 -0.51 4.01 3.71