============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 44.290 31.010 55.975 -99.200 -91.000 TYR 36 0.840 49.212 34.531 53.512 -99.200 -91.000 PHE 44 1.000 43.610 32.840 50.787 -99.200 -91.000 TRP 77 1.040 51.192 20.393 41.145 -99.200 -91.000 TRP6 77 1.020 53.337 19.509 40.700 -99.200 -91.000 HIS 84 0.900 68.760 34.477 36.164 -99.200 -91.000 PHE 95 1.000 65.522 30.833 51.993 -99.200 -91.000 PHE 102 1.000 60.213 29.016 61.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a10B1 MET 1 HA -0.00 -0.04 0.15 -0.75 4.52 3.87 2a10B1 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.25 2a10B1 SER 2 HA 0.00 0.08 0.54 -0.75 4.49 4.36 2a10B1 SER 2 HB2 0.01 0.03 -0.08 -0.04 3.95 3.87 2a10B1 SER 2 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2a10B1 ALA 3 H 0.01 0.09 0.09 -0.55 8.40 8.05 2a10B1 ALA 3 HA 0.00 0.09 0.72 -0.75 4.34 4.40 2a10B1 ALA 3 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 2a10B1 GLN 4 H 0.01 0.06 0.10 -0.55 8.47 8.10 2a10B1 GLN 4 HA 0.06 -0.01 0.47 -0.75 4.36 4.13 2a10B1 GLN 4 HB2 0.03 0.01 0.04 -0.04 2.15 2.19 2a10B1 GLN 4 HB3 0.05 0.12 0.02 -0.04 2.02 2.17 2a10B1 GLN 4 HG2 0.01 -0.12 0.07 -0.04 2.40 2.32 2a10B1 GLN 4 HG3 0.02 0.16 -0.04 -0.04 2.39 2.49 2a10B1 GLN 4 HE21 0.05 0.00 -0.01 -0.04 6.97 6.98 2a10B1 GLN 4 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 2a10B1 SER 5 H 0.12 0.03 0.16 -0.55 8.46 8.23 2a10B1 SER 5 HA 0.06 0.01 0.61 -0.75 4.49 4.42 2a10B1 SER 5 HB2 0.11 0.07 0.07 -0.04 3.95 4.16 2a10B1 SER 5 HB3 0.12 -0.02 0.05 -0.04 3.93 4.04 2a10B1 ALA 6 H 0.05 0.04 0.31 -0.55 8.40 8.26 2a10B1 ALA 6 HA 0.04 0.21 0.53 -0.75 4.34 4.37 2a10B1 ALA 6 HB3 0.04 -0.03 0.04 -0.04 1.41 1.41 2a10B1 VAL 7 H 0.03 0.51 0.30 -0.55 8.24 8.54 2a10B1 VAL 7 HA 0.00 0.35 0.92 -0.75 4.13 4.65 2a10B1 VAL 7 HB -0.01 0.09 0.06 -0.04 2.12 2.22 2a10B1 VAL 7 HG13 0.02 -0.04 0.04 -0.04 0.97 0.95 2a10B1 VAL 7 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 2a10B1 GLY 8 H 0.02 0.63 0.30 -0.55 8.43 8.83 2a10B1 GLY 8 HA2 0.09 0.23 1.02 -0.51 4.01 4.84 2a10B1 GLY 8 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 2a10B1 SER 9 H 0.14 0.61 0.35 -0.55 8.46 9.02 2a10B1 SER 9 HA 0.06 0.37 1.04 -0.75 4.49 5.21 2a10B1 SER 9 HB2 0.05 0.00 -0.16 -0.04 3.95 3.79 2a10B1 SER 9 HB3 0.07 -0.09 0.04 -0.04 3.93 3.91 2a10B1 ILE 10 H 0.07 0.59 0.39 -0.55 8.25 8.76 2a10B1 ILE 10 HA 0.19 0.23 1.02 -0.75 4.18 4.86 2a10B1 ILE 10 HB 0.05 -0.01 -0.12 -0.04 1.89 1.77 2a10B1 ILE 10 HG12 0.06 0.00 -0.08 -0.04 1.49 1.42 2a10B1 ILE 10 HG13 0.15 0.09 0.18 -0.04 1.21 1.59 2a10B1 ILE 10 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2a10B1 ILE 10 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 2a10B1 GLU 11 H 0.12 0.49 0.40 -0.55 8.60 9.07 2a10B1 GLU 11 HA 0.09 0.37 1.15 -0.75 4.29 5.14 2a10B1 GLU 11 HB2 0.07 -0.05 -0.20 -0.04 2.09 1.87 2a10B1 GLU 11 HB3 0.07 -0.07 0.08 -0.04 1.99 2.03 2a10B1 GLU 11 HG2 0.05 -0.02 -0.12 -0.04 2.34 2.21 2a10B1 GLU 11 HG3 0.06 0.12 -0.23 -0.04 2.34 2.25 2a10B1 THR 12 H 0.11 0.54 0.41 -0.55 8.28 8.79 2a10B1 THR 12 HA 0.07 0.14 0.86 -0.75 4.39 4.70 2a10B1 THR 12 HB 0.04 -0.02 -0.10 -0.04 4.32 4.20 2a10B1 THR 12 HG23 0.05 0.00 -0.25 -0.04 1.22 0.98 2a10B1 ILE 13 H 0.06 0.21 0.28 -0.55 8.25 8.26 2a10B1 ILE 13 HA 0.11 0.12 0.87 -0.75 4.18 4.53 2a10B1 ILE 13 HB 0.06 0.01 0.22 -0.04 1.89 2.14 2a10B1 ILE 13 HG12 0.04 0.04 -0.06 -0.04 1.49 1.48 2a10B1 ILE 13 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.13 2a10B1 ILE 13 HG23 0.07 0.01 -0.04 -0.04 0.93 0.93 2a10B1 ILE 13 HD13 0.03 0.01 0.01 -0.04 0.88 0.88 2a10B1 GLY 14 H 0.29 0.88 0.38 -0.55 8.43 9.42 2a10B1 GLY 14 HA2 0.23 -0.05 0.47 -0.51 4.01 4.15 2a10B1 GLY 14 HA3 0.11 0.18 0.72 -0.51 4.01 4.51 2a10B1 PHE 15 H 0.12 0.15 0.15 -0.55 8.34 8.21 2a10B1 PHE 15 HA -0.66 0.08 0.60 -0.75 4.62 3.89 2a10B1 PHE 15 HB2 -0.96 0.01 0.10 -0.04 3.15 2.25 2a10B1 PHE 15 HB3 -0.29 0.05 0.12 -0.04 3.06 2.91 2a10B1 PHE 15 HD2 -0.69 0.02 -0.11 -0.04 7.28 6.45 2a10B1 PHE 15 HE2 -0.37 0.03 -0.06 -0.04 7.38 6.94 2a10B1 PHE 15 HZ -0.26 0.04 -0.05 -0.04 7.32 7.01 2a10B1 PRO 16 HA -0.14 0.06 0.44 -0.51 4.44 4.29 2a10B1 PRO 16 HB2 -0.02 0.12 -0.00 -0.04 2.28 2.34 2a10B1 PRO 16 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 2a10B1 PRO 16 HG2 0.03 0.11 0.06 -0.04 2.03 2.19 2a10B1 PRO 16 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2a10B1 PRO 16 HD2 0.05 0.11 0.07 -0.04 3.68 3.86 2a10B1 PRO 16 HD3 0.12 0.04 0.17 -0.04 3.65 3.94 2a10B1 GLY 17 H -0.06 0.21 -0.38 -0.55 8.43 7.65 2a10B1 GLY 17 HA2 -0.07 0.10 0.37 -0.51 4.01 3.89 2a10B1 GLY 17 HA3 -0.04 0.13 0.17 -0.51 4.01 3.76 2a10B1 ILE 18 H -0.23 0.31 -0.26 -0.55 8.25 7.52 2a10B1 ILE 18 HA -0.11 0.05 0.41 -0.75 4.18 3.77 2a10B1 ILE 18 HB -0.04 0.07 0.04 -0.04 1.89 1.92 2a10B1 ILE 18 HG12 0.09 -0.00 -0.31 -0.04 1.49 1.23 2a10B1 ILE 18 HG13 -0.07 -0.05 -0.05 -0.04 1.21 1.00 2a10B1 ILE 18 HG23 -0.53 0.02 -0.09 -0.04 0.93 0.29 2a10B1 ILE 18 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 2a10B1 LEU 19 H -0.55 0.55 -0.16 -0.55 8.37 7.66 2a10B1 LEU 19 HA -0.36 0.02 0.53 -0.75 4.35 3.79 2a10B1 LEU 19 HB2 -0.73 -0.02 0.05 -0.04 1.64 0.90 2a10B1 LEU 19 HB3 -0.33 0.15 0.14 -0.04 1.64 1.56 2a10B1 LEU 19 HG -0.14 0.03 -0.22 -0.04 1.64 1.26 2a10B1 LEU 19 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.74 2a10B1 LEU 19 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2a10B1 ALA 20 H -0.17 0.56 -0.16 -0.55 8.40 8.08 2a10B1 ALA 20 HA -0.09 0.01 0.41 -0.75 4.34 3.91 2a10B1 ALA 20 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.31 2a10B1 ALA 21 H -0.12 0.45 -0.27 -0.55 8.40 7.92 2a10B1 ALA 21 HA -0.08 0.05 0.44 -0.75 4.34 4.00 2a10B1 ALA 21 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 2a10B1 ALA 22 H -0.13 0.56 -0.19 -0.55 8.40 8.09 2a10B1 ALA 22 HA -0.08 -0.03 0.22 -0.75 4.34 3.70 2a10B1 ALA 22 HB3 -0.13 0.03 0.09 -0.04 1.41 1.36 2a10B1 ASP 23 H -0.10 0.46 -0.22 -0.55 8.40 7.99 2a10B1 ASP 23 HA -0.08 0.03 0.37 -0.75 4.63 4.20 2a10B1 ASP 23 HB2 -0.08 0.05 0.09 -0.04 2.71 2.72 2a10B1 ASP 23 HB3 -0.07 0.06 0.05 -0.04 2.70 2.70 2a10B1 ALA 24 H -0.07 0.49 -0.16 -0.55 8.40 8.11 2a10B1 ALA 24 HA -0.05 0.02 0.43 -0.75 4.34 3.99 2a10B1 ALA 24 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2a10B1 MET 25 H -0.07 0.62 -0.22 -0.55 8.47 8.26 2a10B1 MET 25 HA -0.06 0.03 0.40 -0.75 4.52 4.14 2a10B1 MET 25 HB2 -0.06 0.11 0.06 -0.04 2.15 2.22 2a10B1 MET 25 HB3 -0.05 -0.09 -0.11 -0.04 2.03 1.74 2a10B1 MET 25 HG2 -0.07 0.07 -0.14 -0.04 2.63 2.44 2a10B1 MET 25 HG3 -0.07 0.12 0.03 -0.04 2.56 2.60 2a10B1 MET 25 HE3 -0.05 -0.02 -0.23 -0.04 2.10 1.75 2a10B1 VAL 26 H -0.06 0.49 -0.11 -0.55 8.24 8.01 2a10B1 VAL 26 HA -0.03 0.07 0.35 -0.75 4.13 3.77 2a10B1 VAL 26 HB -0.07 -0.05 0.08 -0.04 2.12 2.04 2a10B1 VAL 26 HG13 -0.08 0.03 0.01 -0.04 0.97 0.88 2a10B1 VAL 26 HG23 -0.07 0.01 0.07 -0.04 0.95 0.92 2a10B1 LYS 27 H -0.04 0.32 -0.31 -0.55 8.42 7.83 2a10B1 LYS 27 HA -0.02 0.08 0.70 -0.75 4.32 4.33 2a10B1 LYS 27 HB2 -0.03 0.12 0.12 -0.04 1.87 2.03 2a10B1 LYS 27 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.68 2a10B1 LYS 27 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2a10B1 LYS 27 HG3 -0.04 0.02 0.00 -0.04 1.46 1.40 2a10B1 LYS 27 HD2 -0.04 0.04 -0.08 -0.04 1.69 1.56 2a10B1 LYS 27 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.54 2a10B1 LYS 27 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2a10B1 LYS 27 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2a10B1 ALA 28 H -0.03 0.28 -0.26 -0.55 8.40 7.84 2a10B1 ALA 28 HA -0.02 0.08 0.57 -0.75 4.34 4.20 2a10B1 ALA 28 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 2a10B1 GLY 29 H -0.02 0.53 0.07 -0.55 8.43 8.47 2a10B1 GLY 29 HA2 -0.01 0.11 0.81 -0.51 4.01 4.41 2a10B1 GLY 29 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 2a10B1 ARG 30 H 0.01 0.05 0.07 -0.55 8.46 8.04 2a10B1 ARG 30 HA 0.02 0.20 0.54 -0.75 4.34 4.35 2a10B1 ARG 30 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 2a10B1 ARG 30 HB3 0.02 -0.12 0.28 -0.04 1.80 1.94 2a10B1 ARG 30 HG2 0.03 0.08 0.09 -0.04 1.67 1.83 2a10B1 ARG 30 HG3 0.03 0.06 0.08 -0.04 1.67 1.79 2a10B1 ARG 30 HD2 0.02 -0.11 0.09 -0.04 3.22 3.17 2a10B1 ARG 30 HD3 0.02 0.13 0.08 -0.04 3.22 3.41 2a10B1 ILE 31 H 0.02 0.53 0.17 -0.55 8.25 8.42 2a10B1 ILE 31 HA 0.06 0.18 0.93 -0.75 4.18 4.60 2a10B1 ILE 31 HB 0.02 0.02 -0.10 -0.04 1.89 1.79 2a10B1 ILE 31 HG12 -0.01 -0.05 -0.28 -0.04 1.49 1.11 2a10B1 ILE 31 HG13 -0.00 0.24 -0.13 -0.04 1.21 1.28 2a10B1 ILE 31 HG23 0.01 -0.07 -0.57 -0.04 0.93 0.26 2a10B1 ILE 31 HD13 -0.02 -0.05 -0.49 -0.04 0.88 0.28 2a10B1 THR 32 H 0.09 0.68 0.33 -0.55 8.28 8.82 2a10B1 THR 32 HA 0.07 0.18 0.87 -0.75 4.39 4.76 2a10B1 THR 32 HB 0.23 -0.06 0.09 -0.04 4.32 4.54 2a10B1 THR 32 HG23 0.25 0.00 -0.20 -0.04 1.22 1.24 2a10B1 ILE 33 H -0.05 0.19 0.10 -0.55 8.25 7.94 2a10B1 ILE 33 HA -0.02 0.14 0.91 -0.75 4.18 4.45 2a10B1 ILE 33 HB -0.09 -0.02 0.15 -0.04 1.89 1.89 2a10B1 ILE 33 HG12 -0.06 0.01 -0.01 -0.04 1.49 1.39 2a10B1 ILE 33 HG13 -0.08 -0.02 -0.00 -0.04 1.21 1.07 2a10B1 ILE 33 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2a10B1 ILE 33 HD13 -0.12 0.04 -0.01 -0.04 0.88 0.75 2a10B1 VAL 34 H -0.03 0.53 0.32 -0.55 8.24 8.51 2a10B1 VAL 34 HA 0.01 0.08 0.69 -0.75 4.13 4.16 2a10B1 VAL 34 HB -0.13 0.18 -0.17 -0.04 2.12 1.96 2a10B1 VAL 34 HG13 -0.36 -0.01 -0.27 -0.04 0.97 0.29 2a10B1 VAL 34 HG23 -0.12 0.06 -0.28 -0.04 0.95 0.57 2a10B1 GLY 35 H 0.02 0.31 0.25 -0.55 8.43 8.47 2a10B1 GLY 35 HA2 0.11 0.02 0.26 -0.51 4.01 3.89 2a10B1 GLY 35 HA3 0.04 0.17 0.52 -0.51 4.01 4.23 2a10B1 TYR 36 H 0.15 0.24 0.23 -0.55 8.29 8.36 2a10B1 TYR 36 HA 0.05 0.25 0.75 -0.75 4.56 4.86 2a10B1 TYR 36 HB2 0.12 0.13 0.20 -0.04 3.06 3.46 2a10B1 TYR 36 HB3 0.06 -0.03 -0.04 -0.04 2.98 2.93 2a10B1 TYR 36 HD2 0.25 0.00 -0.10 -0.04 7.15 7.26 2a10B1 TYR 36 HE2 0.26 -0.01 -0.06 -0.04 6.85 6.99 2a10B1 ILE 37 H 0.15 0.51 0.33 -0.55 8.25 8.69 2a10B1 ILE 37 HA -0.20 0.19 0.94 -0.75 4.18 4.36 2a10B1 ILE 37 HB -0.00 -0.11 0.06 -0.04 1.89 1.80 2a10B1 ILE 37 HG12 -0.06 0.11 -0.17 -0.04 1.49 1.33 2a10B1 ILE 37 HG13 -0.00 -0.06 -0.35 -0.04 1.21 0.76 2a10B1 ILE 37 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.64 2a10B1 ILE 37 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2a10B1 ARG 38 H -0.15 0.23 0.11 -0.55 8.46 8.09 2a10B1 ARG 38 HA -0.53 0.13 0.84 -0.75 4.34 4.03 2a10B1 ARG 38 HB2 0.13 0.02 0.12 -0.04 1.90 2.12 2a10B1 ARG 38 HB3 -0.07 0.03 0.23 -0.04 1.80 1.95 2a10B1 ARG 38 HG2 -0.18 0.00 -0.08 -0.04 1.67 1.36 2a10B1 ARG 38 HG3 -0.35 0.00 0.02 -0.04 1.67 1.30 2a10B1 ARG 38 HD2 0.01 0.00 0.01 -0.04 3.22 3.19 2a10B1 ARG 38 HD3 0.15 0.01 0.02 -0.04 3.22 3.35 2a10B1 ALA 39 H -0.32 0.67 0.17 -0.55 8.40 8.37 2a10B1 ALA 39 HA -0.09 0.06 0.12 -0.75 4.34 3.67 2a10B1 ALA 39 HB3 -0.08 -0.00 -0.10 -0.04 1.41 1.19 2a10B1 GLY 40 H -0.22 0.04 -0.18 -0.55 8.43 7.52 2a10B1 GLY 40 HA2 -0.09 -0.04 0.35 -0.51 4.01 3.72 2a10B1 GLY 40 HA3 -0.07 0.27 0.80 -0.51 4.01 4.50 2a10B1 SER 41 H -0.04 0.17 0.15 -0.55 8.46 8.19 2a10B1 SER 41 HA -0.01 0.05 0.34 -0.75 4.49 4.11 2a10B1 SER 41 HB2 -0.02 0.21 0.02 -0.04 3.95 4.12 2a10B1 SER 41 HB3 -0.01 0.02 0.21 -0.04 3.93 4.11 2a10B1 ALA 42 H -0.06 0.01 -0.20 -0.55 8.40 7.60 2a10B1 ALA 42 HA 0.00 -0.01 0.21 -0.75 4.34 3.79 2a10B1 ALA 42 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 2a10B1 ARG 43 H -0.11 0.35 -0.51 -0.55 8.46 7.64 2a10B1 ARG 43 HA 0.07 0.26 0.95 -0.75 4.34 4.86 2a10B1 ARG 43 HB2 -0.06 0.17 0.03 -0.04 1.90 1.99 2a10B1 ARG 43 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.66 2a10B1 ARG 43 HG2 0.04 -0.00 -0.22 -0.04 1.67 1.45 2a10B1 ARG 43 HG3 0.01 0.04 -0.16 -0.04 1.67 1.52 2a10B1 ARG 43 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2a10B1 ARG 43 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 2a10B1 PHE 44 H 0.23 0.66 0.38 -0.55 8.34 9.06 2a10B1 PHE 44 HA 0.11 0.25 1.03 -0.75 4.62 5.26 2a10B1 PHE 44 HB2 0.07 0.04 0.06 -0.04 3.15 3.27 2a10B1 PHE 44 HB3 0.16 0.05 0.03 -0.04 3.06 3.25 2a10B1 PHE 44 HD2 0.29 0.08 -0.26 -0.04 7.28 7.35 2a10B1 PHE 44 HE2 0.23 -0.01 -0.07 -0.04 7.38 7.48 2a10B1 PHE 44 HZ 0.11 0.00 -0.04 -0.04 7.32 7.35 2a10B1 THR 45 H 0.17 0.53 0.39 -0.55 8.28 8.82 2a10B1 THR 45 HA 0.10 0.32 1.11 -0.75 4.39 5.17 2a10B1 THR 45 HB 0.06 -0.13 0.10 -0.04 4.32 4.31 2a10B1 THR 45 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 2a10B1 LEU 46 H 0.08 0.68 0.43 -0.55 8.37 9.00 2a10B1 LEU 46 HA 0.11 0.24 1.11 -0.75 4.35 5.05 2a10B1 LEU 46 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 2a10B1 LEU 46 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 2a10B1 LEU 46 HG 0.02 0.11 0.04 -0.04 1.64 1.76 2a10B1 LEU 46 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2a10B1 LEU 46 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 2a10B1 ASN 47 H 0.05 0.63 0.34 -0.55 8.53 9.00 2a10B1 ASN 47 HA 0.02 0.30 1.08 -0.75 4.76 5.41 2a10B1 ASN 47 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 2a10B1 ASN 47 HB3 -0.02 0.06 0.04 -0.04 2.79 2.83 2a10B1 ASN 47 HD21 0.02 -0.07 -0.24 -0.04 7.03 6.70 2a10B1 ASN 47 HD22 0.01 0.08 -0.23 -0.04 7.74 7.56 2a10B1 ILE 48 H -0.00 0.63 0.40 -0.55 8.25 8.73 2a10B1 ILE 48 HA -0.03 0.18 1.10 -0.75 4.18 4.67 2a10B1 ILE 48 HB -0.01 0.07 -0.07 -0.04 1.89 1.84 2a10B1 ILE 48 HG12 0.00 0.03 -0.06 -0.04 1.49 1.43 2a10B1 ILE 48 HG13 0.00 -0.10 -0.19 -0.04 1.21 0.89 2a10B1 ILE 48 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.58 2a10B1 ILE 48 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 2a10B1 ARG 49 H -0.03 0.64 0.38 -0.55 8.46 8.89 2a10B1 ARG 49 HA -0.01 0.34 0.99 -0.75 4.34 4.90 2a10B1 ARG 49 HB2 -0.17 -0.09 0.05 -0.04 1.90 1.65 2a10B1 ARG 49 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 2a10B1 ARG 49 HG2 -0.29 -0.12 -0.31 -0.04 1.67 0.91 2a10B1 ARG 49 HG3 -0.76 -0.04 -0.05 -0.04 1.67 0.77 2a10B1 ARG 49 HD2 -0.07 0.04 0.19 -0.04 3.22 3.33 2a10B1 ARG 49 HD3 -0.15 0.12 0.02 -0.04 3.22 3.16 2a10B1 GLY 50 H 0.07 0.57 0.21 -0.55 8.43 8.73 2a10B1 GLY 50 HA2 0.11 0.08 0.34 -0.51 4.01 4.03 2a10B1 GLY 50 HA3 0.06 0.14 0.58 -0.51 4.01 4.28 2a10B1 ASP 51 H 0.05 0.27 0.21 -0.55 8.40 8.38 2a10B1 ASP 51 HA 0.04 0.11 0.64 -0.75 4.63 4.67 2a10B1 ASP 51 HB2 0.03 -0.04 0.16 -0.04 2.71 2.82 2a10B1 ASP 51 HB3 0.02 -0.09 0.11 -0.04 2.70 2.71 2a10B1 VAL 52 H 0.03 0.21 0.26 -0.55 8.24 8.19 2a10B1 VAL 52 HA 0.03 0.11 0.30 -0.75 4.13 3.82 2a10B1 VAL 52 HB 0.03 -0.04 0.18 -0.04 2.12 2.24 2a10B1 VAL 52 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2a10B1 VAL 52 HG23 0.03 0.04 0.19 -0.04 0.95 1.16 2a10B1 GLN 53 H 0.02 0.11 -0.12 -0.55 8.47 7.93 2a10B1 GLN 53 HA 0.01 0.08 0.39 -0.75 4.36 4.09 2a10B1 GLN 53 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2a10B1 GLN 53 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2a10B1 GLN 53 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2a10B1 GLN 53 HG3 0.00 0.03 -0.14 -0.04 2.39 2.24 2a10B1 GLN 53 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2a10B1 GLN 53 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2a10B1 GLU 54 H 0.02 0.15 -0.27 -0.55 8.60 7.94 2a10B1 GLU 54 HA 0.00 0.09 0.51 -0.75 4.29 4.14 2a10B1 GLU 54 HB2 0.02 0.09 0.04 -0.04 2.09 2.20 2a10B1 GLU 54 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 2a10B1 GLU 54 HG2 0.02 -0.11 0.07 -0.04 2.34 2.27 2a10B1 GLU 54 HG3 0.02 0.17 0.13 -0.04 2.34 2.62 2a10B1 VAL 55 H 0.02 0.55 -0.26 -0.55 8.24 8.00 2a10B1 VAL 55 HA 0.00 0.06 0.38 -0.75 4.13 3.82 2a10B1 VAL 55 HB 0.03 0.10 -0.09 -0.04 2.12 2.12 2a10B1 VAL 55 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.61 2a10B1 VAL 55 HG23 0.03 0.02 -0.41 -0.04 0.95 0.56 2a10B1 LYS 56 H 0.01 0.48 -0.15 -0.55 8.42 8.20 2a10B1 LYS 56 HA -0.02 0.01 0.38 -0.75 4.32 3.93 2a10B1 LYS 56 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2a10B1 LYS 56 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2a10B1 LYS 56 HG2 0.06 -0.04 -0.01 -0.04 1.46 1.43 2a10B1 LYS 56 HG3 0.04 0.15 0.02 -0.04 1.46 1.63 2a10B1 LYS 56 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 2a10B1 LYS 56 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2a10B1 LYS 56 HE2 0.03 -0.06 -0.19 -0.04 2.99 2.72 2a10B1 LYS 56 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 2a10B1 THR 57 H -0.02 0.43 -0.25 -0.55 8.28 7.89 2a10B1 THR 57 HA -0.05 0.01 0.41 -0.75 4.39 4.02 2a10B1 THR 57 HB -0.02 0.06 0.11 -0.04 4.32 4.43 2a10B1 THR 57 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.10 2a10B1 ALA 58 H -0.03 0.56 -0.19 -0.55 8.40 8.19 2a10B1 ALA 58 HA -0.05 0.06 0.38 -0.75 4.34 3.98 2a10B1 ALA 58 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 2a10B1 MET 59 H -0.09 0.60 -0.30 -0.55 8.47 8.13 2a10B1 MET 59 HA -0.17 -0.04 0.25 -0.75 4.52 3.81 2a10B1 MET 59 HB2 -0.12 0.06 0.02 -0.04 2.15 2.06 2a10B1 MET 59 HB3 -0.24 0.10 0.07 -0.04 2.03 1.92 2a10B1 MET 59 HG2 -0.60 -0.02 -0.12 -0.04 2.63 1.85 2a10B1 MET 59 HG3 -0.86 -0.02 -0.20 -0.04 2.56 1.44 2a10B1 MET 59 HE3 0.06 0.01 -0.13 -0.04 2.10 2.00 2a10B1 ALA 60 H -0.17 0.48 -0.18 -0.55 8.40 7.99 2a10B1 ALA 60 HA -0.23 -0.02 0.44 -0.75 4.34 3.77 2a10B1 ALA 60 HB3 -0.11 0.04 0.08 -0.04 1.41 1.38 2a10B1 ALA 61 H -0.10 0.46 -0.31 -0.55 8.40 7.90 2a10B1 ALA 61 HA -0.07 -0.00 0.38 -0.75 4.34 3.89 2a10B1 ALA 61 HB3 -0.06 0.04 -0.01 -0.04 1.41 1.34 2a10B1 GLY 62 H -0.11 0.58 -0.10 -0.55 8.43 8.25 2a10B1 GLY 62 HA2 -0.08 0.03 0.45 -0.51 4.01 3.89 2a10B1 GLY 62 HA3 -0.10 0.03 0.27 -0.51 4.01 3.69 2a10B1 ILE 63 H -0.20 0.69 -0.09 -0.55 8.25 8.10 2a10B1 ILE 63 HA -0.11 -0.05 0.40 -0.75 4.18 3.66 2a10B1 ILE 63 HB -0.23 0.15 0.15 -0.04 1.89 1.92 2a10B1 ILE 63 HG12 -0.35 -0.08 0.00 -0.04 1.49 1.02 2a10B1 ILE 63 HG13 -0.45 0.07 0.04 -0.04 1.21 0.84 2a10B1 ILE 63 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2a10B1 ILE 63 HD13 -1.11 -0.02 -0.10 -0.04 0.88 -0.39 2a10B1 ASP 64 H -0.10 0.52 -0.21 -0.55 8.40 8.06 2a10B1 ASP 64 HA -0.05 -0.00 0.36 -0.75 4.63 4.18 2a10B1 ALA 65 H -0.07 0.47 -0.27 -0.55 8.40 7.98 2a10B1 ALA 65 HA -0.04 0.02 0.34 -0.75 4.34 3.90 2a10B1 ALA 65 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 2a10B1 ILE 66 H -0.05 0.59 -0.10 -0.55 8.25 8.13 2a10B1 ILE 66 HA -0.04 -0.01 0.44 -0.75 4.18 3.83 2a10B1 ILE 66 HB -0.03 0.12 0.08 -0.04 1.89 2.02 2a10B1 ILE 66 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 2a10B1 ILE 66 HG13 -0.05 0.10 0.01 -0.04 1.21 1.23 2a10B1 ILE 66 HG23 0.00 -0.02 -0.39 -0.04 0.93 0.48 2a10B1 ILE 66 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.61 2a10B1 ASN 67 H -0.03 0.49 -0.21 -0.55 8.53 8.23 2a10B1 ASN 67 HA -0.01 0.08 0.29 -0.75 4.76 4.37 2a10B1 ASN 67 HB2 -0.02 0.08 0.10 -0.04 2.88 3.00 2a10B1 ASN 67 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.78 2a10B1 ASN 67 HD21 0.00 -0.09 -0.00 -0.04 7.03 6.90 2a10B1 ASN 67 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 2a10B1 ARG 68 H -0.03 0.29 -0.53 -0.55 8.46 7.65 2a10B1 ARG 68 HA -0.01 0.06 0.67 -0.75 4.34 4.30 2a10B1 ARG 68 HB2 -0.03 0.16 0.12 -0.04 1.90 2.10 2a10B1 ARG 68 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.66 2a10B1 ARG 68 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.61 2a10B1 ARG 68 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2a10B1 ARG 68 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2a10B1 ARG 68 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2a10B1 THR 69 H -0.02 0.51 -0.29 -0.55 8.28 7.93 2a10B1 THR 69 HA -0.02 0.00 0.59 -0.75 4.39 4.21 2a10B1 THR 69 HB -0.02 0.09 0.12 -0.04 4.32 4.47 2a10B1 THR 69 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.93 2a10B1 GLU 70 H -0.01 0.09 0.17 -0.55 8.60 8.30 2a10B1 GLU 70 HA -0.00 0.06 0.34 -0.75 4.29 3.93 2a10B1 GLU 70 HB2 -0.00 0.04 0.15 -0.04 2.09 2.23 2a10B1 GLU 70 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 2a10B1 GLU 70 HG2 0.00 0.02 -0.20 -0.04 2.34 2.12 2a10B1 GLU 70 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 2a10B1 GLY 71 H 0.01 0.15 0.22 -0.55 8.43 8.27 2a10B1 GLY 71 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2a10B1 GLY 71 HA3 0.01 0.02 0.42 -0.51 4.01 3.96 2a10B1 ALA 72 H 0.01 0.55 -0.19 -0.55 8.40 8.22 2a10B1 ALA 72 HA 0.02 0.18 1.02 -0.75 4.34 4.81 2a10B1 ALA 72 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 2a10B1 ASP 73 H 0.03 0.20 0.25 -0.55 8.40 8.33 2a10B1 ASP 73 HA 0.02 0.17 0.64 -0.75 4.63 4.71 2a10B1 ASP 73 HB2 0.03 -0.07 -0.05 -0.04 2.71 2.58 2a10B1 ASP 73 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 2a10B1 VAL 74 H 0.04 0.17 0.10 -0.55 8.24 8.00 2a10B1 VAL 74 HA 0.06 0.11 0.68 -0.75 4.13 4.22 2a10B1 VAL 74 HB 0.10 0.01 0.13 -0.04 2.12 2.31 2a10B1 VAL 74 HG13 0.19 -0.01 -0.13 -0.04 0.97 0.98 2a10B1 VAL 74 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2a10B1 LYS 75 H 0.08 0.62 0.48 -0.55 8.42 9.05 2a10B1 LYS 75 HA 0.05 0.12 0.67 -0.75 4.32 4.41 2a10B1 LYS 75 HB2 0.05 0.02 -0.01 -0.04 1.87 1.89 2a10B1 LYS 75 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.73 2a10B1 LYS 75 HG2 0.05 0.06 -0.01 -0.04 1.46 1.52 2a10B1 LYS 75 HG3 0.04 -0.04 -0.12 -0.04 1.46 1.30 2a10B1 LYS 75 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2a10B1 LYS 75 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 2a10B1 LYS 75 HE2 0.04 0.01 -0.19 -0.04 2.99 2.81 2a10B1 LYS 75 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 2a10B1 THR 76 H 0.12 0.30 0.25 -0.55 8.28 8.40 2a10B1 THR 76 HA 0.02 0.10 0.54 -0.75 4.39 4.30 2a10B1 THR 76 HB -0.00 0.22 -0.11 -0.04 4.32 4.39 2a10B1 THR 76 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 2a10B1 TRP 77 H -0.20 0.34 0.23 -0.55 7.97 7.80 2a10B1 TRP 77 HA 0.00 0.21 0.58 -0.75 4.62 4.65 2a10B1 TRP 77 HB2 -0.00 0.08 0.22 -0.04 3.23 3.49 2a10B1 TRP 77 HB3 0.00 -0.00 0.07 -0.04 3.23 3.26 2a10B1 TRP 77 HD1 0.00 -0.02 -0.20 -0.04 7.22 6.95 2a10B1 TRP 77 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.11 2a10B1 TRP 77 HE3 -0.00 0.04 -0.34 -0.04 7.59 7.26 2a10B1 TRP 77 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.36 2a10B1 TRP 77 HZ3 0.00 -0.04 -0.12 -0.04 7.13 6.92 2a10B1 TRP 77 HH2 0.00 -0.00 -0.05 -0.04 7.19 7.10 2a10B1 VAL 78 H 0.33 0.61 0.39 -0.55 8.24 9.03 2a10B1 VAL 78 HA -0.17 0.10 0.60 -0.75 4.13 3.91 2a10B1 VAL 78 HB -0.09 0.03 -0.24 -0.04 2.12 1.78 2a10B1 VAL 78 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 2a10B1 VAL 78 HG23 -0.08 0.02 0.02 -0.04 0.95 0.86 2a10B1 ILE 79 H 0.14 0.23 0.17 -0.55 8.25 8.24 2a10B1 ILE 79 HA 0.12 0.30 0.81 -0.75 4.18 4.66 2a10B1 ILE 79 HB 0.20 -0.04 0.10 -0.04 1.89 2.12 2a10B1 ILE 79 HG12 0.13 0.04 -0.03 -0.04 1.49 1.59 2a10B1 ILE 79 HG13 0.39 -0.08 -0.39 -0.04 1.21 1.09 2a10B1 ILE 79 HG23 0.08 0.00 -0.25 -0.04 0.93 0.72 2a10B1 ILE 79 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.82 2a10B1 ILE 80 H 0.06 0.75 0.19 -0.55 8.25 8.70 2a10B1 ILE 80 HA 0.03 0.18 0.87 -0.75 4.18 4.51 2a10B1 ILE 80 HB 0.03 0.01 0.18 -0.04 1.89 2.07 2a10B1 ILE 80 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 2a10B1 ILE 80 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 2a10B1 ILE 80 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 2a10B1 ILE 80 HD13 0.01 0.04 -0.20 -0.04 0.88 0.69 2a10B1 PRO 81 HA 0.04 0.01 0.52 -0.51 4.44 4.51 2a10B1 PRO 81 HB2 0.03 0.04 0.05 -0.04 2.28 2.35 2a10B1 PRO 81 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2a10B1 PRO 81 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2a10B1 PRO 81 HG3 0.04 0.03 0.01 -0.04 2.03 2.08 2a10B1 PRO 81 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 2a10B1 PRO 81 HD3 0.04 0.36 -0.00 -0.04 3.65 4.01 2a10B1 ARG 82 H 0.03 0.05 -0.30 -0.55 8.46 7.68 2a10B1 ARG 82 HA 0.03 0.38 0.78 -0.75 4.34 4.78 2a10B1 ARG 82 HB2 0.03 -0.06 0.09 -0.04 1.90 1.91 2a10B1 ARG 82 HB3 0.02 0.00 0.07 -0.04 1.80 1.85 2a10B1 ARG 82 HG2 0.02 0.11 -0.09 -0.04 1.67 1.67 2a10B1 ARG 82 HG3 0.03 -0.13 -0.49 -0.04 1.67 1.03 2a10B1 ARG 82 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2a10B1 ARG 82 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2a10B1 PRO 83 HA 0.06 -0.07 0.31 -0.51 4.44 4.22 2a10B1 PRO 83 HB2 0.04 0.03 -0.07 -0.04 2.28 2.24 2a10B1 PRO 83 HB3 0.03 -0.02 0.03 -0.04 2.02 2.03 2a10B1 PRO 83 HG2 0.04 -0.00 -0.03 -0.04 2.03 1.99 2a10B1 PRO 83 HG3 0.03 0.07 -0.04 -0.04 2.03 2.05 2a10B1 PRO 83 HD2 0.04 0.30 -0.22 -0.04 3.68 3.76 2a10B1 PRO 83 HD3 0.03 0.20 -0.26 -0.04 3.65 3.58 2a10B1 HIS 84 H 0.14 0.05 0.20 -0.55 8.41 8.26 2a10B1 HIS 84 HA 0.01 0.14 0.56 -0.75 4.63 4.59 2a10B1 HIS 84 HB2 0.01 0.11 0.18 -0.04 3.26 3.52 2a10B1 HIS 84 HB3 0.01 -0.12 0.12 -0.04 3.20 3.16 2a10B1 HIS 84 HD2 0.01 0.07 0.06 -0.04 6.97 7.06 2a10B1 HIS 84 HE1 0.01 0.07 0.04 -0.04 7.75 7.83 2a10B1 GLU 85 H -0.33 0.18 0.19 -0.55 8.60 8.10 2a10B1 GLU 85 HA 0.03 0.14 0.37 -0.75 4.29 4.08 2a10B1 GLU 85 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.09 2a10B1 GLU 85 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2a10B1 GLU 85 HG2 -0.02 0.05 0.05 -0.04 2.34 2.39 2a10B1 GLU 85 HG3 -0.11 -0.01 0.11 -0.04 2.34 2.29 2a10B1 ASN 86 H 0.65 0.06 -0.17 -0.55 8.53 8.52 2a10B1 ASN 86 HA 0.09 0.13 0.45 -0.75 4.76 4.67 2a10B1 ASN 86 HB2 0.13 -0.01 0.08 -0.04 2.88 3.04 2a10B1 ASN 86 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.68 2a10B1 ASN 86 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2a10B1 ASN 86 HD22 0.03 -0.03 0.16 -0.04 7.74 7.86 2a10B1 VAL 87 H 0.12 0.13 -0.30 -0.55 8.24 7.64 2a10B1 VAL 87 HA 0.02 0.06 0.40 -0.75 4.13 3.85 2a10B1 VAL 87 HB 0.06 0.17 0.08 -0.04 2.12 2.39 2a10B1 VAL 87 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2a10B1 VAL 87 HG23 0.02 -0.03 0.03 -0.04 0.95 0.93 2a10B1 VAL 88 H 0.06 0.31 -0.19 -0.55 8.24 7.86 2a10B1 VAL 88 HA 0.02 0.04 0.27 -0.75 4.13 3.70 2a10B1 VAL 88 HB 0.04 0.05 0.08 -0.04 2.12 2.25 2a10B1 VAL 88 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.85 2a10B1 VAL 88 HG23 0.03 0.02 -0.10 -0.04 0.95 0.87 2a10B1 ALA 89 H 0.04 0.29 -0.36 -0.55 8.40 7.82 2a10B1 ALA 89 HA 0.03 0.05 0.42 -0.75 4.34 4.08 2a10B1 ALA 89 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 2a10B1 VAL 90 H 0.02 0.22 -0.25 -0.55 8.24 7.68 2a10B1 VAL 90 HA 0.01 0.11 0.66 -0.75 4.13 4.15 2a10B1 VAL 90 HB 0.00 0.02 0.14 -0.04 2.12 2.24 2a10B1 VAL 90 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 2a10B1 VAL 90 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2a10B1 LEU 91 H 0.01 0.49 0.12 -0.55 8.37 8.44 2a10B1 LEU 91 HA -0.01 0.15 0.65 -0.75 4.35 4.38 2a10B1 LEU 91 HB2 -0.00 0.03 0.01 -0.04 1.64 1.64 2a10B1 LEU 91 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2a10B1 LEU 91 HG -0.00 -0.04 0.01 -0.04 1.64 1.57 2a10B1 LEU 91 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2a10B1 LEU 91 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.76 2a10B1 PRO 92 HA -0.01 0.14 0.39 -0.51 4.44 4.45 2a10B1 PRO 92 HB2 -0.02 0.01 0.16 -0.04 2.28 2.39 2a10B1 PRO 92 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2a10B1 PRO 92 HG2 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2a10B1 PRO 92 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 2a10B1 PRO 92 HD2 -0.01 0.04 0.09 -0.04 3.68 3.75 2a10B1 PRO 92 HD3 -0.01 0.17 0.16 -0.04 3.65 3.94 2a10B1 ILE 93 H -0.02 0.63 0.01 -0.55 8.25 8.32 2a10B1 ILE 93 HA -0.06 0.17 0.77 -0.75 4.18 4.31 2a10B1 ILE 93 HB -0.06 -0.01 0.03 -0.04 1.89 1.81 2a10B1 ILE 93 HG12 -0.01 0.14 -0.18 -0.04 1.49 1.40 2a10B1 ILE 93 HG13 -0.03 0.03 -0.28 -0.04 1.21 0.90 2a10B1 ILE 93 HG23 -0.01 -0.03 -0.36 -0.04 0.93 0.48 2a10B1 ILE 93 HD13 -0.00 -0.04 -0.20 -0.04 0.88 0.60 2a10B1 ASP 94 H -0.04 0.11 0.02 -0.55 8.40 7.95 2a10B1 ASP 94 HA -0.11 0.08 0.68 -0.75 4.63 4.52 2a10B1 ASP 94 HB2 0.01 0.18 0.11 -0.04 2.71 2.97 2a10B1 ASP 94 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 2a10B1 PHE 95 H 0.19 0.05 0.13 -0.55 8.34 8.15 2a10B1 PHE 95 HA 0.04 0.10 0.51 -0.75 4.62 4.52 2a10B1 PHE 95 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 2a10B1 PHE 95 HB3 0.04 -0.01 0.04 -0.04 3.06 3.08 2a10B1 PHE 95 HD2 0.04 -0.02 0.00 -0.04 7.28 7.26 2a10B1 PHE 95 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 2a10B1 PHE 95 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2a10B1 SER 96 H 0.21 0.19 0.19 -0.55 8.46 8.50 2a10B1 SER 96 HA 0.09 0.21 0.62 -0.75 4.49 4.66 2a10B1 SER 96 HB2 0.07 -0.01 0.14 -0.04 3.95 4.11 2a10B1 SER 96 HB3 0.07 0.20 -0.14 -0.04 3.93 4.01 2a10B1 PRO 97 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2a10B1 PRO 97 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 2a10B1 PRO 97 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2a10B1 PRO 97 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 2a10B1 PRO 97 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2a10B1 PRO 97 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2a10B1 PRO 97 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 2a10B1 GLU 98 H 0.07 0.13 -0.17 -0.55 8.60 8.08 2a10B1 GLU 98 HA 0.07 0.08 0.37 -0.75 4.29 4.06 2a10B1 GLU 98 HB2 0.10 0.00 0.04 -0.04 2.09 2.19 2a10B1 GLU 98 HB3 0.11 0.05 0.00 -0.04 1.99 2.11 2a10B1 GLU 98 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 2a10B1 GLU 98 HG3 0.06 0.01 0.05 -0.04 2.34 2.41 2a10B1 VAL 99 H 0.15 0.19 -0.25 -0.55 8.24 7.78 2a10B1 VAL 99 HA 0.47 0.20 0.81 -0.75 4.13 4.85 2a10B1 VAL 99 HB 0.31 -0.01 0.16 -0.04 2.12 2.54 2a10B1 VAL 99 HG13 0.15 0.02 -0.02 -0.04 0.97 1.09 2a10B1 VAL 99 HG23 0.22 -0.01 0.02 -0.04 0.95 1.14 2a10B1 GLU 100 H 0.08 0.35 -0.24 -0.55 8.60 8.24 2a10B1 GLU 100 HA 0.05 -0.04 0.32 -0.75 4.29 3.87 2a10B1 GLU 100 HB2 0.04 0.04 0.14 -0.04 2.09 2.26 2a10B1 GLU 100 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 2a10B1 GLU 100 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 2a10B1 GLU 100 HG3 -0.05 -0.02 -0.02 -0.04 2.34 2.21 2a10B1 PRO 101 HA -0.16 0.06 0.58 -0.51 4.44 4.41 2a10B1 PRO 101 HB2 -0.92 0.05 -0.05 -0.04 2.28 1.32 2a10B1 PRO 101 HB3 -0.33 0.02 0.06 -0.04 2.02 1.73 2a10B1 PRO 101 HG2 -0.26 0.10 0.05 -0.04 2.03 1.88 2a10B1 PRO 101 HG3 -0.16 0.01 0.06 -0.04 2.03 1.90 2a10B1 PRO 101 HD2 -0.12 0.11 -0.27 -0.04 3.68 3.36 2a10B1 PRO 101 HD3 -0.07 0.19 0.10 -0.04 3.65 3.82 2a10B1 PHE 102 H -0.19 0.36 -0.29 -0.55 8.34 7.66 2a10B1 PHE 102 HA 0.02 0.08 0.61 -0.75 4.62 4.58 2a10B1 PHE 102 HB2 0.07 0.12 0.15 -0.04 3.15 3.45 2a10B1 PHE 102 HB3 0.04 0.03 0.10 -0.04 3.06 3.19 2a10B1 PHE 102 HD2 0.04 0.01 0.09 -0.04 7.28 7.38 2a10B1 PHE 102 HE2 0.02 0.04 0.03 -0.04 7.38 7.43 2a10B1 PHE 102 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 2a10B1 ARG 103 H 0.15 0.35 0.00 -0.55 8.46 8.42 2a10B1 ARG 103 HA 0.13 0.05 0.43 -0.75 4.34 4.20 2a10B1 ARG 103 HB2 0.09 -0.03 0.06 -0.04 1.90 1.98 2a10B1 ARG 103 HB3 -0.08 0.05 0.13 -0.04 1.80 1.86 2a10B1 ARG 103 HG2 -0.22 0.05 -0.22 -0.04 1.67 1.24 2a10B1 ARG 103 HG3 -0.49 -0.02 -0.02 -0.04 1.67 1.09 2a10B1 ARG 103 HD2 -0.91 -0.05 -0.03 -0.04 3.22 2.19 2a10B1 ARG 103 HD3 -0.36 0.02 -0.06 -0.04 3.22 2.78 2a10B1 GLU 104 H -0.03 0.44 -0.15 -0.55 8.60 8.31 2a10B1 GLU 104 HA -0.04 -0.00 0.38 -0.75 4.29 3.87 2a10B1 GLU 104 HB2 -0.06 0.20 0.21 -0.04 2.09 2.40 2a10B1 GLU 104 HB3 -0.05 0.08 0.06 -0.04 1.99 2.05 2a10B1 GLU 104 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.22 2a10B1 GLU 104 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.24 2a10B1 ALA 105 H -0.00 0.42 -0.15 -0.55 8.40 8.12 2a10B1 ALA 105 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 2a10B1 ALA 105 HB3 0.06 -0.00 0.11 -0.04 1.41 1.54 2a10B1 ALA 106 H 0.07 0.58 -0.36 -0.55 8.40 8.15 2a10B1 ALA 106 HA 0.04 0.01 0.37 -0.75 4.34 4.01 2a10B1 ALA 106 HB3 0.08 0.02 -0.06 -0.04 1.41 1.40