============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 12 1.000 0.949 105.326 5.712 -99.200 -91.000 TYR 33 0.840 5.965 102.529 5.287 -99.200 -91.000 HIS 75 0.900 20.061 112.247 -4.296 -99.200 -91.000 HIS 81 0.900 29.338 99.702 -4.818 -99.200 -91.000 TYR 86 0.840 26.607 93.869 0.209 -99.200 -91.000 TYR 92 0.840 13.679 93.440 -6.389 -99.200 -91.000 PHE 99 1.000 14.409 80.794 8.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1bA1 SER 2 HA 0.01 -0.01 0.08 -0.75 4.49 3.82 2a1bA1 SER 2 HB2 0.01 0.27 0.02 -0.04 3.95 4.20 2a1bA1 SER 2 HB3 0.01 -0.15 -0.04 -0.04 3.93 3.71 2a1bA1 ILE 3 H 0.02 0.07 0.06 -0.55 8.25 7.86 2a1bA1 ILE 3 HA 0.01 -0.15 0.40 -0.75 4.18 3.70 2a1bA1 ILE 3 HB 0.03 0.07 0.00 -0.04 1.89 1.95 2a1bA1 ILE 3 HG12 0.05 -0.04 0.04 -0.04 1.49 1.51 2a1bA1 ILE 3 HG13 0.03 0.15 0.04 -0.04 1.21 1.39 2a1bA1 ILE 3 HG23 0.03 -0.02 0.07 -0.04 0.93 0.97 2a1bA1 ILE 3 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.82 2a1bA1 ALA 4 H 0.01 -0.17 0.30 -0.55 8.40 7.99 2a1bA1 ALA 4 HA 0.00 0.17 0.55 -0.75 4.34 4.31 2a1bA1 ALA 4 HB3 -0.00 -0.05 0.04 -0.04 1.41 1.36 2a1bA1 VAL 5 H 0.00 0.43 0.37 -0.55 8.24 8.49 2a1bA1 VAL 5 HA 0.01 0.33 1.29 -0.75 4.13 5.01 2a1bA1 VAL 5 HB -0.00 0.13 0.04 -0.04 2.12 2.26 2a1bA1 VAL 5 HG13 0.02 -0.06 0.15 -0.04 0.97 1.03 2a1bA1 VAL 5 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2a1bA1 GLY 6 H 0.01 0.63 0.29 -0.55 8.43 8.82 2a1bA1 GLY 6 HA2 0.00 0.21 1.19 -0.51 4.01 4.90 2a1bA1 GLY 6 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2a1bA1 MET 7 H 0.03 0.58 0.41 -0.55 8.47 8.95 2a1bA1 MET 7 HA 0.03 0.51 1.18 -0.75 4.52 5.49 2a1bA1 MET 7 HB2 0.04 -0.08 -0.04 -0.04 2.15 2.03 2a1bA1 MET 7 HB3 0.03 -0.00 -0.17 -0.04 2.03 1.85 2a1bA1 MET 7 HG2 0.06 0.08 0.01 -0.04 2.63 2.74 2a1bA1 MET 7 HG3 0.05 -0.08 -0.21 -0.04 2.56 2.29 2a1bA1 MET 7 HE3 0.08 0.00 -0.17 -0.04 2.10 1.98 2a1bA1 ILE 8 H 0.03 0.32 0.35 -0.55 8.25 8.41 2a1bA1 ILE 8 HA 0.03 0.12 0.96 -0.75 4.18 4.54 2a1bA1 ILE 8 HB 0.02 0.06 0.08 -0.04 1.89 2.00 2a1bA1 ILE 8 HG12 0.01 0.02 -0.32 -0.04 1.49 1.15 2a1bA1 ILE 8 HG13 0.01 0.14 0.14 -0.04 1.21 1.46 2a1bA1 ILE 8 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 2a1bA1 ILE 8 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2a1bA1 GLU 9 H 0.03 0.48 0.25 -0.55 8.60 8.81 2a1bA1 GLU 9 HA 0.04 0.22 0.71 -0.75 4.29 4.50 2a1bA1 GLU 9 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 2a1bA1 GLU 9 HB3 0.02 -0.30 0.15 -0.04 1.99 1.83 2a1bA1 GLU 9 HG2 0.03 0.02 -0.02 -0.04 2.34 2.32 2a1bA1 GLU 9 HG3 0.04 -0.02 -0.09 -0.04 2.34 2.22 2a1bA1 THR 10 H 0.04 0.24 0.34 -0.55 8.28 8.35 2a1bA1 THR 10 HA 0.02 -0.00 0.73 -0.75 4.39 4.38 2a1bA1 THR 10 HB 0.01 0.11 -0.40 -0.04 4.32 3.99 2a1bA1 THR 10 HG23 0.01 0.07 -0.21 -0.04 1.22 1.05 2a1bA1 ARG 11 H 0.02 0.57 0.29 -0.55 8.46 8.79 2a1bA1 ARG 11 HA 0.04 0.32 0.89 -0.75 4.34 4.84 2a1bA1 ARG 11 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 2a1bA1 ARG 11 HB3 0.02 0.01 0.20 -0.04 1.80 1.99 2a1bA1 ARG 11 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 2a1bA1 ARG 11 HG3 0.03 0.05 0.02 -0.04 1.67 1.73 2a1bA1 ARG 11 HD2 0.02 0.00 0.01 -0.04 3.22 3.20 2a1bA1 ARG 11 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2a1bA1 GLY 12 H 0.07 0.55 0.26 -0.55 8.43 8.76 2a1bA1 GLY 12 HA2 0.08 -0.05 0.42 -0.51 4.01 3.95 2a1bA1 GLY 12 HA3 0.05 0.21 0.79 -0.51 4.01 4.55 2a1bA1 PHE 13 H 0.19 0.16 0.15 -0.55 8.34 8.29 2a1bA1 PHE 13 HA -0.00 0.18 0.61 -0.75 4.62 4.65 2a1bA1 PHE 13 HB2 0.02 0.01 0.05 -0.04 3.15 3.18 2a1bA1 PHE 13 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 2a1bA1 PHE 13 HD2 -0.05 0.02 -0.10 -0.04 7.28 7.12 2a1bA1 PHE 13 HE2 -0.44 0.03 -0.06 -0.04 7.38 6.87 2a1bA1 PHE 13 HZ -0.22 0.03 -0.05 -0.04 7.32 7.05 2a1bA1 PRO 14 HA -0.19 0.10 0.48 -0.51 4.44 4.32 2a1bA1 PRO 14 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 2a1bA1 PRO 14 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 2a1bA1 PRO 14 HG2 0.06 0.11 0.05 -0.04 2.03 2.21 2a1bA1 PRO 14 HG3 0.12 0.06 0.04 -0.04 2.03 2.21 2a1bA1 PRO 14 HD2 0.07 0.13 0.13 -0.04 3.68 3.97 2a1bA1 PRO 14 HD3 0.22 0.04 0.20 -0.04 3.65 4.07 2a1bA1 ALA 15 H -0.06 0.17 -0.53 -0.55 8.40 7.44 2a1bA1 ALA 15 HA -0.06 0.14 0.49 -0.75 4.34 4.16 2a1bA1 ALA 15 HB3 -0.02 0.06 -0.09 -0.04 1.41 1.32 2a1bA1 VAL 16 H -0.17 0.20 -0.41 -0.55 8.24 7.31 2a1bA1 VAL 16 HA -0.07 0.13 0.42 -0.75 4.13 3.85 2a1bA1 VAL 16 HB -0.04 0.17 0.07 -0.04 2.12 2.28 2a1bA1 VAL 16 HG13 -0.39 0.10 -0.13 -0.04 0.97 0.51 2a1bA1 VAL 16 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 2a1bA1 VAL 17 H -0.40 0.35 -0.26 -0.55 8.24 7.38 2a1bA1 VAL 17 HA -0.28 0.08 0.44 -0.75 4.13 3.62 2a1bA1 VAL 17 HB -0.30 0.11 0.10 -0.04 2.12 1.98 2a1bA1 VAL 17 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 2a1bA1 VAL 17 HG23 -0.97 0.10 0.01 -0.04 0.95 0.05 2a1bA1 GLU 18 H -0.15 0.34 -0.23 -0.55 8.60 8.02 2a1bA1 GLU 18 HA -0.07 0.04 0.35 -0.75 4.29 3.85 2a1bA1 GLU 18 HB2 -0.06 0.02 0.07 -0.04 2.09 2.08 2a1bA1 GLU 18 HB3 -0.07 0.09 0.04 -0.04 1.99 2.01 2a1bA1 GLU 18 HG2 -0.03 0.08 -0.09 -0.04 2.34 2.26 2a1bA1 GLU 18 HG3 -0.04 -0.04 -0.55 -0.04 2.34 1.68 2a1bA1 ALA 19 H -0.08 0.22 -0.61 -0.55 8.40 7.38 2a1bA1 ALA 19 HA -0.03 0.13 0.54 -0.75 4.34 4.22 2a1bA1 ALA 19 HB3 -0.03 0.06 0.06 -0.04 1.41 1.45 2a1bA1 ALA 20 H -0.07 0.36 -0.32 -0.55 8.40 7.82 2a1bA1 ALA 20 HA -0.02 0.01 0.41 -0.75 4.34 3.99 2a1bA1 ALA 20 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2a1bA1 ASP 21 H -0.05 0.54 -0.14 -0.55 8.40 8.20 2a1bA1 ASP 21 HA -0.02 0.04 0.37 -0.75 4.63 4.26 2a1bA1 ASP 21 HB2 -0.05 0.05 0.05 -0.04 2.71 2.73 2a1bA1 ASP 21 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 2a1bA1 SER 22 H -0.03 0.30 -0.55 -0.55 8.46 7.63 2a1bA1 SER 22 HA -0.01 0.06 0.46 -0.75 4.49 4.23 2a1bA1 SER 22 HB2 -0.02 0.08 0.18 -0.04 3.95 4.16 2a1bA1 SER 22 HB3 -0.01 -0.11 -0.15 -0.04 3.93 3.62 2a1bA1 MET 23 H -0.01 0.52 0.05 -0.55 8.47 8.48 2a1bA1 MET 23 HA -0.00 -0.02 0.36 -0.75 4.52 4.11 2a1bA1 MET 23 HB2 0.00 0.03 -0.01 -0.04 2.15 2.14 2a1bA1 MET 23 HB3 0.00 -0.08 -0.19 -0.04 2.03 1.72 2a1bA1 MET 23 HG2 -0.00 0.10 -0.17 -0.04 2.63 2.51 2a1bA1 MET 23 HG3 -0.01 0.29 0.19 -0.04 2.56 2.99 2a1bA1 MET 23 HE3 0.01 0.01 -0.23 -0.04 2.10 1.85 2a1bA1 VAL 24 H -0.00 0.41 -0.33 -0.55 8.24 7.77 2a1bA1 VAL 24 HA 0.01 0.08 0.41 -0.75 4.13 3.87 2a1bA1 VAL 24 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2a1bA1 VAL 24 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 2a1bA1 VAL 24 HG23 0.01 0.01 0.15 -0.04 0.95 1.08 2a1bA1 LYS 25 H -0.00 0.42 -0.43 -0.55 8.42 7.85 2a1bA1 LYS 25 HA -0.00 0.12 0.85 -0.75 4.32 4.53 2a1bA1 LYS 25 HB2 -0.01 0.07 0.24 -0.04 1.87 2.13 2a1bA1 LYS 25 HB3 -0.00 -0.11 0.03 -0.04 1.79 1.66 2a1bA1 LYS 25 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 2a1bA1 LYS 25 HG3 -0.01 0.25 0.08 -0.04 1.46 1.74 2a1bA1 LYS 25 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2a1bA1 LYS 25 HD3 -0.01 -0.08 -0.00 -0.04 1.68 1.55 2a1bA1 LYS 25 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 2a1bA1 LYS 25 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2a1bA1 ALA 26 H -0.00 0.71 0.17 -0.55 8.40 8.73 2a1bA1 ALA 26 HA -0.00 0.01 0.40 -0.75 4.34 3.99 2a1bA1 ALA 26 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 2a1bA1 ALA 27 H 0.00 0.35 -0.50 -0.55 8.40 7.70 2a1bA1 ALA 27 HA 0.00 0.08 0.47 -0.75 4.34 4.13 2a1bA1 ALA 27 HB3 0.00 -0.06 -0.13 -0.04 1.41 1.18 2a1bA1 ARG 28 H 0.00 0.05 0.03 -0.55 8.46 7.99 2a1bA1 ARG 28 HA 0.01 0.22 0.60 -0.75 4.34 4.42 2a1bA1 ARG 28 HB2 0.01 -0.14 0.21 -0.04 1.90 1.94 2a1bA1 ARG 28 HB3 0.01 0.01 0.21 -0.04 1.80 1.99 2a1bA1 ARG 28 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 2a1bA1 ARG 28 HG3 0.00 -0.05 0.05 -0.04 1.67 1.64 2a1bA1 ARG 28 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2a1bA1 ARG 28 HD3 0.00 0.10 -0.00 -0.04 3.22 3.28 2a1bA1 VAL 29 H 0.01 0.56 -0.32 -0.55 8.24 7.94 2a1bA1 VAL 29 HA 0.03 0.33 1.04 -0.75 4.13 4.77 2a1bA1 VAL 29 HB 0.02 -0.06 -0.22 -0.04 2.12 1.83 2a1bA1 VAL 29 HG13 0.01 -0.06 -0.59 -0.04 0.97 0.29 2a1bA1 VAL 29 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 2a1bA1 THR 30 H 0.05 0.69 0.35 -0.55 8.28 8.82 2a1bA1 THR 30 HA 0.04 0.18 0.99 -0.75 4.39 4.84 2a1bA1 THR 30 HB 0.12 -0.01 0.15 -0.04 4.32 4.53 2a1bA1 THR 30 HG23 0.08 0.01 -0.24 -0.04 1.22 1.03 2a1bA1 LEU 31 H 0.04 0.19 0.14 -0.55 8.37 8.19 2a1bA1 LEU 31 HA 0.05 0.13 0.62 -0.75 4.35 4.39 2a1bA1 LEU 31 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2a1bA1 LEU 31 HB3 0.04 -0.03 0.19 -0.04 1.64 1.80 2a1bA1 LEU 31 HG 0.06 -0.02 -0.21 -0.04 1.64 1.43 2a1bA1 LEU 31 HD13 0.05 0.08 0.00 -0.04 0.93 1.01 2a1bA1 LEU 31 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2a1bA1 VAL 32 H 0.06 0.55 0.47 -0.55 8.24 8.78 2a1bA1 VAL 32 HA 0.13 -0.01 0.59 -0.75 4.13 4.09 2a1bA1 VAL 32 HB 0.02 0.42 -0.09 -0.04 2.12 2.43 2a1bA1 VAL 32 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 2a1bA1 VAL 32 HG23 0.02 0.06 -0.16 -0.04 0.95 0.84 2a1bA1 GLY 33 H 0.07 0.30 0.22 -0.55 8.43 8.48 2a1bA1 GLY 33 HA2 0.13 -0.01 0.28 -0.51 4.01 3.90 2a1bA1 GLY 33 HA3 0.08 0.16 0.49 -0.51 4.01 4.23 2a1bA1 TYR 34 H 0.21 0.21 0.18 -0.55 8.29 8.33 2a1bA1 TYR 34 HA 0.04 0.27 1.07 -0.75 4.56 5.17 2a1bA1 TYR 34 HB2 0.06 0.12 0.10 -0.04 3.06 3.30 2a1bA1 TYR 34 HB3 0.07 -0.08 -0.03 -0.04 2.98 2.89 2a1bA1 TYR 34 HD2 0.11 0.03 -0.07 -0.04 7.15 7.18 2a1bA1 TYR 34 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 2a1bA1 GLU 35 H 0.06 0.41 0.22 -0.55 8.60 8.75 2a1bA1 GLU 35 HA -0.21 0.19 0.96 -0.75 4.29 4.48 2a1bA1 GLU 35 HB2 -0.03 0.06 -0.10 -0.04 2.09 1.98 2a1bA1 GLU 35 HB3 -0.01 -0.11 0.02 -0.04 1.99 1.84 2a1bA1 GLU 35 HG2 -0.03 -0.00 -0.10 -0.04 2.34 2.17 2a1bA1 GLU 35 HG3 -0.04 0.01 -0.26 -0.04 2.34 2.01 2a1bA1 LYS 36 H -0.16 0.25 0.17 -0.55 8.42 8.13 2a1bA1 LYS 36 HA 0.01 0.21 0.99 -0.75 4.32 4.77 2a1bA1 LYS 36 HB2 -0.10 0.03 0.17 -0.04 1.87 1.94 2a1bA1 LYS 36 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.74 2a1bA1 LYS 36 HG2 0.09 0.02 -0.11 -0.04 1.46 1.42 2a1bA1 LYS 36 HG3 -0.46 -0.03 -0.28 -0.04 1.46 0.64 2a1bA1 LYS 36 HD2 -0.20 0.03 -0.05 -0.04 1.69 1.43 2a1bA1 LYS 36 HD3 -0.17 0.02 0.01 -0.04 1.68 1.50 2a1bA1 LYS 36 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2a1bA1 LYS 36 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.98 2a1bA1 ILE 37 H 0.01 0.43 0.19 -0.55 8.25 8.34 2a1bA1 ILE 37 HA -0.01 0.16 0.72 -0.75 4.18 4.29 2a1bA1 ILE 37 HB 0.01 0.10 -0.04 -0.04 1.89 1.92 2a1bA1 ILE 37 HG12 0.00 -0.00 -0.09 -0.04 1.49 1.36 2a1bA1 ILE 37 HG13 -0.01 -0.02 -0.23 -0.04 1.21 0.91 2a1bA1 ILE 37 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.94 2a1bA1 ILE 37 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 2a1bA1 GLY 38 H 0.01 0.04 -0.02 -0.55 8.43 7.92 2a1bA1 GLY 38 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2a1bA1 GLY 38 HA3 0.00 0.23 0.63 -0.51 4.01 4.36 2a1bA1 SER 39 H 0.01 0.10 0.17 -0.55 8.46 8.20 2a1bA1 SER 39 HA 0.01 0.05 0.36 -0.75 4.49 4.15 2a1bA1 SER 39 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.85 2a1bA1 SER 39 HB3 0.01 0.50 0.35 -0.04 3.93 4.74 2a1bA1 GLY 40 H 0.03 0.04 0.07 -0.55 8.43 8.02 2a1bA1 GLY 40 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 2a1bA1 GLY 40 HA3 0.03 0.12 0.39 -0.51 4.01 4.04 2a1bA1 ARG 41 H 0.03 0.06 -0.96 -0.55 8.46 7.04 2a1bA1 ARG 41 HA 0.05 0.32 0.84 -0.75 4.34 4.80 2a1bA1 ARG 41 HB2 0.02 -0.09 -0.02 -0.04 1.90 1.77 2a1bA1 ARG 41 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.71 2a1bA1 ARG 41 HG2 0.02 0.02 -0.10 -0.04 1.67 1.57 2a1bA1 ARG 41 HG3 0.02 0.17 -0.08 -0.04 1.67 1.74 2a1bA1 ARG 41 HD2 0.01 0.01 0.00 -0.04 3.22 3.21 2a1bA1 ARG 41 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2a1bA1 VAL 42 H 0.07 0.57 0.40 -0.55 8.24 8.73 2a1bA1 VAL 42 HA 0.09 0.20 1.02 -0.75 4.13 4.69 2a1bA1 VAL 42 HB 0.35 0.07 -0.06 -0.04 2.12 2.43 2a1bA1 VAL 42 HG13 0.23 -0.06 -0.33 -0.04 0.97 0.77 2a1bA1 VAL 42 HG23 0.14 0.00 -0.02 -0.04 0.95 1.03 2a1bA1 THR 43 H 0.08 0.57 0.35 -0.55 8.28 8.73 2a1bA1 THR 43 HA 0.06 0.30 0.93 -0.75 4.39 4.92 2a1bA1 THR 43 HB 0.04 -0.05 -0.01 -0.04 4.32 4.26 2a1bA1 THR 43 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 2a1bA1 VAL 44 H 0.05 0.31 0.32 -0.55 8.24 8.37 2a1bA1 VAL 44 HA 0.11 0.19 1.05 -0.75 4.13 4.73 2a1bA1 VAL 44 HB 0.02 0.03 0.17 -0.04 2.12 2.31 2a1bA1 VAL 44 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.76 2a1bA1 VAL 44 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 2a1bA1 ILE 45 H 0.07 0.69 0.39 -0.55 8.25 8.85 2a1bA1 ILE 45 HA 0.03 0.30 1.30 -0.75 4.18 5.06 2a1bA1 ILE 45 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 2a1bA1 ILE 45 HG12 0.03 -0.08 -0.33 -0.04 1.49 1.08 2a1bA1 ILE 45 HG13 0.05 -0.01 -0.20 -0.04 1.21 1.01 2a1bA1 ILE 45 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 2a1bA1 ILE 45 HD13 0.01 0.03 -0.24 -0.04 0.88 0.64 2a1bA1 VAL 46 H 0.02 0.97 0.50 -0.55 8.24 9.19 2a1bA1 VAL 46 HA 0.04 0.21 1.05 -0.75 4.13 4.68 2a1bA1 VAL 46 HB 0.03 -0.08 -0.18 -0.04 2.12 1.85 2a1bA1 VAL 46 HG13 0.02 -0.03 -0.32 -0.04 0.97 0.60 2a1bA1 VAL 46 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2a1bA1 ARG 47 H 0.05 0.25 0.28 -0.55 8.46 8.48 2a1bA1 ARG 47 HA 0.03 0.35 0.99 -0.75 4.34 4.95 2a1bA1 ARG 47 HB2 0.11 -0.09 0.12 -0.04 1.90 1.99 2a1bA1 ARG 47 HB3 0.06 0.03 0.07 -0.04 1.80 1.92 2a1bA1 ARG 47 HG2 0.02 -0.07 -0.29 -0.04 1.67 1.29 2a1bA1 ARG 47 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 2a1bA1 ARG 47 HD2 0.01 0.12 0.52 -0.04 3.22 3.84 2a1bA1 ARG 47 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.15 2a1bA1 GLY 48 H 0.03 0.73 0.22 -0.55 8.43 8.86 2a1bA1 GLY 48 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 2a1bA1 GLY 48 HA3 0.02 0.09 0.52 -0.51 4.01 4.13 2a1bA1 ASP 49 H 0.01 0.14 0.15 -0.55 8.40 8.16 2a1bA1 ASP 49 HA 0.01 0.16 0.51 -0.75 4.63 4.55 2a1bA1 ASP 49 HB2 0.00 -0.16 0.09 -0.04 2.71 2.60 2a1bA1 ASP 49 HB3 0.00 -0.10 0.22 -0.04 2.70 2.78 2a1bA1 VAL 50 H -0.00 0.17 0.22 -0.55 8.24 8.08 2a1bA1 VAL 50 HA -0.01 0.23 0.50 -0.75 4.13 4.10 2a1bA1 VAL 50 HB -0.01 0.07 0.16 -0.04 2.12 2.30 2a1bA1 VAL 50 HG13 -0.00 -0.02 0.15 -0.04 0.97 1.06 2a1bA1 VAL 50 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2a1bA1 SER 51 H -0.00 0.12 0.03 -0.55 8.46 8.06 2a1bA1 SER 51 HA -0.01 0.14 0.46 -0.75 4.49 4.33 2a1bA1 SER 51 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2a1bA1 SER 51 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 2a1bA1 GLY 52 H 0.00 -0.03 -0.59 -0.55 8.43 7.27 2a1bA1 GLY 52 HA2 0.00 0.17 0.51 -0.51 4.01 4.18 2a1bA1 GLY 52 HA3 0.00 0.02 0.16 -0.51 4.01 3.69 2a1bA1 VAL 53 H 0.00 0.56 -0.32 -0.55 8.24 7.93 2a1bA1 VAL 53 HA 0.00 0.04 0.14 -0.75 4.13 3.56 2a1bA1 VAL 53 HB -0.00 0.11 -0.02 -0.04 2.12 2.17 2a1bA1 VAL 53 HG13 -0.01 -0.03 -0.37 -0.04 0.97 0.53 2a1bA1 VAL 53 HG23 0.01 0.02 -0.33 -0.04 0.95 0.61 2a1bA1 GLN 54 H -0.01 0.13 -0.72 -0.55 8.47 7.33 2a1bA1 GLN 54 HA -0.02 0.09 0.41 -0.75 4.36 4.09 2a1bA1 GLN 54 HB2 -0.01 0.01 0.17 -0.04 2.15 2.28 2a1bA1 GLN 54 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 2a1bA1 GLN 54 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 2a1bA1 GLN 54 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 2a1bA1 GLN 54 HE21 -0.02 -0.06 -0.09 -0.04 6.97 6.76 2a1bA1 GLN 54 HE22 -0.03 0.03 -0.08 -0.04 7.69 7.56 2a1bA1 ALA 55 H -0.01 0.44 -0.04 -0.55 8.40 8.25 2a1bA1 ALA 55 HA -0.01 -0.03 0.31 -0.75 4.34 3.86 2a1bA1 ALA 55 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 2a1bA1 SER 56 H -0.00 0.24 -0.94 -0.55 8.46 7.21 2a1bA1 SER 56 HA -0.00 0.05 0.56 -0.75 4.49 4.35 2a1bA1 SER 56 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 2a1bA1 SER 56 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2a1bA1 VAL 57 H -0.00 0.47 -0.05 -0.55 8.24 8.10 2a1bA1 VAL 57 HA 0.00 0.01 0.39 -0.75 4.13 3.78 2a1bA1 VAL 57 HB -0.01 0.04 0.14 -0.04 2.12 2.25 2a1bA1 VAL 57 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2a1bA1 VAL 57 HG23 -0.00 0.07 0.05 -0.04 0.95 1.03 2a1bA1 SER 58 H -0.01 0.54 -0.41 -0.55 8.46 8.04 2a1bA1 SER 58 HA -0.00 0.03 0.35 -0.75 4.49 4.11 2a1bA1 SER 58 HB2 -0.01 0.14 0.07 -0.04 3.95 4.11 2a1bA1 SER 58 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2a1bA1 ALA 59 H -0.00 0.44 -0.01 -0.55 8.40 8.27 2a1bA1 ALA 59 HA -0.01 -0.03 0.31 -0.75 4.34 3.87 2a1bA1 ALA 59 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2a1bA1 GLY 60 H -0.01 0.61 -0.25 -0.55 8.43 8.24 2a1bA1 GLY 60 HA2 -0.01 -0.05 0.44 -0.51 4.01 3.88 2a1bA1 GLY 60 HA3 -0.01 0.12 0.34 -0.51 4.01 3.95 2a1bA1 ILE 61 H -0.00 0.59 -0.24 -0.55 8.25 8.05 2a1bA1 ILE 61 HA -0.00 -0.05 0.43 -0.75 4.18 3.80 2a1bA1 ILE 61 HB -0.00 0.13 0.16 -0.04 1.89 2.13 2a1bA1 ILE 61 HG12 0.00 -0.10 0.07 -0.04 1.49 1.42 2a1bA1 ILE 61 HG13 0.00 0.36 0.21 -0.04 1.21 1.74 2a1bA1 ILE 61 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.78 2a1bA1 ILE 61 HD13 0.00 -0.05 -0.00 -0.04 0.88 0.79 2a1bA1 GLU 62 H -0.01 0.45 -0.04 -0.55 8.60 8.46 2a1bA1 GLU 62 HA -0.00 0.03 0.51 -0.75 4.29 4.07 2a1bA1 GLU 62 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2a1bA1 GLU 62 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.85 2a1bA1 GLU 62 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2a1bA1 GLU 62 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 2a1bA1 ALA 63 H -0.01 0.56 -0.11 -0.55 8.40 8.30 2a1bA1 ALA 63 HA -0.01 0.03 0.44 -0.75 4.34 4.04 2a1bA1 ALA 63 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2a1bA1 ALA 64 H -0.02 0.57 -0.11 -0.55 8.40 8.30 2a1bA1 ALA 64 HA -0.03 -0.00 0.42 -0.75 4.34 3.98 2a1bA1 ALA 64 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2a1bA1 ASN 65 H -0.01 0.49 -0.11 -0.55 8.53 8.35 2a1bA1 ASN 65 HA -0.01 0.07 0.37 -0.75 4.76 4.43 2a1bA1 ASN 65 HB2 -0.00 0.13 0.15 -0.04 2.88 3.12 2a1bA1 ASN 65 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 2a1bA1 ASN 65 HD21 0.00 -0.07 0.04 -0.04 7.03 6.95 2a1bA1 ASN 65 HD22 -0.00 0.12 0.03 -0.04 7.74 7.85 2a1bA1 ARG 66 H -0.01 0.28 -0.42 -0.55 8.46 7.76 2a1bA1 ARG 66 HA -0.01 0.06 0.54 -0.75 4.34 4.18 2a1bA1 ARG 66 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 2a1bA1 ARG 66 HB3 -0.01 -0.08 0.06 -0.04 1.80 1.73 2a1bA1 ARG 66 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 2a1bA1 ARG 66 HG3 -0.01 0.10 0.04 -0.04 1.67 1.76 2a1bA1 ARG 66 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2a1bA1 ARG 66 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 2a1bA1 VAL 67 H -0.01 0.38 -0.50 -0.55 8.24 7.56 2a1bA1 VAL 67 HA -0.01 0.03 0.41 -0.75 4.13 3.80 2a1bA1 VAL 67 HB -0.02 0.05 0.15 -0.04 2.12 2.27 2a1bA1 VAL 67 HG13 -0.02 -0.04 -0.25 -0.04 0.97 0.61 2a1bA1 VAL 67 HG23 -0.03 0.04 0.13 -0.04 0.95 1.05 2a1bA1 ASN 68 H -0.01 0.12 0.11 -0.55 8.53 8.21 2a1bA1 ASN 68 HA -0.00 0.13 0.41 -0.75 4.76 4.54 2a1bA1 ASN 68 HB2 -0.00 -0.05 0.21 -0.04 2.88 3.00 2a1bA1 ASN 68 HB3 0.00 0.01 0.19 -0.04 2.79 2.96 2a1bA1 ASN 68 HD21 -0.00 0.03 0.06 -0.04 7.03 7.07 2a1bA1 ASN 68 HD22 -0.00 -0.04 0.09 -0.04 7.74 7.74 2a1bA1 GLY 69 H -0.00 0.82 0.31 -0.55 8.43 9.01 2a1bA1 GLY 69 HA2 0.00 0.01 0.26 -0.51 4.01 3.78 2a1bA1 GLY 69 HA3 0.01 0.09 0.75 -0.51 4.01 4.34 2a1bA1 GLY 70 H -0.00 0.39 -0.02 -0.55 8.43 8.25 2a1bA1 GLY 70 HA2 -0.01 -0.13 0.37 -0.51 4.01 3.73 2a1bA1 GLY 70 HA3 -0.01 0.41 0.39 -0.51 4.01 4.29 2a1bA1 GLU 71 H 0.00 0.14 0.14 -0.55 8.60 8.33 2a1bA1 GLU 71 HA 0.00 0.22 0.91 -0.75 4.29 4.67 2a1bA1 GLU 71 HB2 0.01 0.17 0.12 -0.04 2.09 2.35 2a1bA1 GLU 71 HB3 0.01 -0.15 0.22 -0.04 1.99 2.03 2a1bA1 GLU 71 HG2 0.01 0.07 -0.10 -0.04 2.34 2.27 2a1bA1 GLU 71 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 2a1bA1 VAL 72 H 0.00 0.18 -0.03 -0.55 8.24 7.84 2a1bA1 VAL 72 HA 0.01 0.12 0.55 -0.75 4.13 4.05 2a1bA1 VAL 72 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 2a1bA1 VAL 72 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2a1bA1 VAL 72 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 2a1bA1 LEU 73 H 0.01 0.15 0.01 -0.55 8.37 7.99 2a1bA1 LEU 73 HA 0.01 0.15 0.65 -0.75 4.35 4.41 2a1bA1 LEU 73 HB2 0.02 -0.17 -0.05 -0.04 1.64 1.40 2a1bA1 LEU 73 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 2a1bA1 LEU 73 HG 0.02 0.05 -0.02 -0.04 1.64 1.65 2a1bA1 LEU 73 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2a1bA1 LEU 73 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2a1bA1 SER 74 H 0.02 0.04 0.10 -0.55 8.46 8.07 2a1bA1 SER 74 HA 0.02 0.29 0.80 -0.75 4.49 4.85 2a1bA1 SER 74 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2a1bA1 SER 74 HB3 0.01 0.10 -0.07 -0.04 3.93 3.93 2a1bA1 THR 75 H 0.05 0.27 0.16 -0.55 8.28 8.21 2a1bA1 THR 75 HA 0.05 0.14 0.83 -0.75 4.39 4.65 2a1bA1 THR 75 HB 0.03 -0.04 -0.06 -0.04 4.32 4.21 2a1bA1 THR 75 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2a1bA1 HIS 76 H 0.08 0.63 0.37 -0.55 8.41 8.95 2a1bA1 HIS 76 HA 0.00 0.12 0.60 -0.75 4.63 4.59 2a1bA1 HIS 76 HB2 0.00 -0.02 -0.40 -0.04 3.26 2.80 2a1bA1 HIS 76 HB3 -0.00 -0.01 -0.10 -0.04 3.20 3.04 2a1bA1 HIS 76 HD2 -0.00 -0.02 -0.14 -0.04 6.97 6.76 2a1bA1 HIS 76 HE1 -0.00 -0.00 0.04 -0.04 7.75 7.74 2a1bA1 ILE 77 H -0.78 0.21 0.13 -0.55 8.25 7.25 2a1bA1 ILE 77 HA -0.03 0.41 0.86 -0.75 4.18 4.67 2a1bA1 ILE 77 HB -0.14 -0.10 0.01 -0.04 1.89 1.63 2a1bA1 ILE 77 HG12 -0.03 0.07 0.17 -0.04 1.49 1.66 2a1bA1 ILE 77 HG13 -0.07 -0.13 -0.63 -0.04 1.21 0.34 2a1bA1 ILE 77 HG23 -0.04 0.01 -0.36 -0.04 0.93 0.50 2a1bA1 ILE 77 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 2a1bA1 ILE 78 H 0.01 0.40 0.29 -0.55 8.25 8.40 2a1bA1 ILE 78 HA -0.01 0.12 0.87 -0.75 4.18 4.41 2a1bA1 ILE 78 HB 0.03 0.07 0.11 -0.04 1.89 2.05 2a1bA1 ILE 78 HG12 0.07 -0.00 -0.00 -0.04 1.49 1.51 2a1bA1 ILE 78 HG13 0.13 0.03 -0.03 -0.04 1.21 1.29 2a1bA1 ILE 78 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.74 2a1bA1 ILE 78 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2a1bA1 ALA 79 H -0.01 0.12 0.10 -0.55 8.40 8.06 2a1bA1 ALA 79 HA -0.01 0.09 0.60 -0.75 4.34 4.26 2a1bA1 ALA 79 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2a1bA1 ARG 80 H 0.00 0.04 -0.06 -0.55 8.46 7.89 2a1bA1 ARG 80 HA 0.00 0.37 0.73 -0.75 4.34 4.68 2a1bA1 ARG 80 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 2a1bA1 ARG 80 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 2a1bA1 ARG 80 HG2 -0.00 -0.12 -0.21 -0.04 1.67 1.29 2a1bA1 ARG 80 HG3 -0.01 -0.00 -0.04 -0.04 1.67 1.58 2a1bA1 ARG 80 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 2a1bA1 ARG 80 HD3 -0.00 0.28 -0.04 -0.04 3.22 3.42 2a1bA1 PRO 81 HA 0.04 -0.10 0.53 -0.51 4.44 4.41 2a1bA1 PRO 81 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 2a1bA1 PRO 81 HB3 0.03 -0.10 0.04 -0.04 2.02 1.94 2a1bA1 PRO 81 HG2 0.01 0.19 -0.02 -0.04 2.03 2.17 2a1bA1 PRO 81 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.98 2a1bA1 PRO 81 HD2 0.01 0.53 -0.30 -0.04 3.68 3.88 2a1bA1 PRO 81 HD3 0.01 -0.10 -0.88 -0.04 3.65 2.63 2a1bA1 HIS 82 H 0.11 0.05 0.18 -0.55 8.41 8.21 2a1bA1 HIS 82 HA -0.02 0.05 0.36 -0.75 4.63 4.27 2a1bA1 HIS 82 HB2 -0.02 0.07 0.17 -0.04 3.26 3.43 2a1bA1 HIS 82 HB3 -0.05 -0.05 0.05 -0.04 3.20 3.11 2a1bA1 HIS 82 HD2 -0.02 0.05 0.04 -0.04 6.97 7.00 2a1bA1 HIS 82 HE1 -0.01 0.04 0.06 -0.04 7.75 7.80 2a1bA1 GLU 83 H 0.07 0.12 0.16 -0.55 8.60 8.40 2a1bA1 GLU 83 HA 0.08 0.21 0.42 -0.75 4.29 4.25 2a1bA1 GLU 83 HB2 0.15 -0.08 0.13 -0.04 2.09 2.25 2a1bA1 GLU 83 HB3 0.14 0.05 -0.01 -0.04 1.99 2.12 2a1bA1 GLU 83 HG2 0.04 0.12 0.04 -0.04 2.34 2.49 2a1bA1 GLU 83 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.34 2a1bA1 ASN 84 H 0.28 0.10 -0.00 -0.55 8.53 8.36 2a1bA1 ASN 84 HA -1.20 0.10 0.38 -0.75 4.76 3.28 2a1bA1 ASN 84 HB2 -0.17 0.02 0.09 -0.04 2.88 2.78 2a1bA1 ASN 84 HB3 -0.62 -0.05 0.02 -0.04 2.79 2.10 2a1bA1 ASN 84 HD21 -0.13 0.04 -0.05 -0.04 7.03 6.85 2a1bA1 ASN 84 HD22 -0.14 -0.02 -0.02 -0.04 7.74 7.53 2a1bA1 LEU 85 H -0.21 0.07 -0.60 -0.55 8.37 7.08 2a1bA1 LEU 85 HA -0.21 0.01 0.25 -0.75 4.35 3.64 2a1bA1 LEU 85 HB2 -0.11 -0.12 -0.01 -0.04 1.64 1.35 2a1bA1 LEU 85 HB3 -0.04 0.37 -0.04 -0.04 1.64 1.89 2a1bA1 LEU 85 HG -0.06 -0.02 -0.14 -0.04 1.64 1.38 2a1bA1 LEU 85 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 2a1bA1 LEU 85 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 2a1bA1 GLU 86 H -0.07 0.46 -0.26 -0.55 8.60 8.19 2a1bA1 GLU 86 HA -0.04 -0.01 0.42 -0.75 4.29 3.90 2a1bA1 GLU 86 HB2 0.05 0.09 0.06 -0.04 2.09 2.24 2a1bA1 GLU 86 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 2a1bA1 GLU 86 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.19 2a1bA1 GLU 86 HG3 0.01 0.09 0.08 -0.04 2.34 2.47 2a1bA1 TYR 87 H -0.15 0.49 -0.30 -0.55 8.29 7.79 2a1bA1 TYR 87 HA -0.02 0.20 0.91 -0.75 4.56 4.90 2a1bA1 TYR 87 HB2 -0.01 -0.03 0.18 -0.04 3.06 3.16 2a1bA1 TYR 87 HB3 -0.00 -0.04 -0.00 -0.04 2.98 2.89 2a1bA1 TYR 87 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 2a1bA1 TYR 87 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73 2a1bA1 VAL 88 H -0.04 0.13 -0.27 -0.55 8.24 7.51 2a1bA1 VAL 88 HA 0.04 0.15 0.84 -0.75 4.13 4.41 2a1bA1 VAL 88 HB -0.10 0.01 -0.01 -0.04 2.12 1.98 2a1bA1 VAL 88 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 2a1bA1 VAL 88 HG23 -0.16 0.06 -0.25 -0.04 0.95 0.56 2a1bA1 LEU 89 H -0.04 0.25 0.18 -0.55 8.37 8.21 2a1bA1 LEU 89 HA -0.02 0.25 0.95 -0.75 4.35 4.77 2a1bA1 LEU 89 HB2 -0.04 0.04 0.04 -0.04 1.64 1.64 2a1bA1 LEU 89 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.57 2a1bA1 LEU 89 HG -0.06 -0.02 -0.16 -0.04 1.64 1.36 2a1bA1 LEU 89 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2a1bA1 LEU 89 HD23 -0.03 0.06 -0.09 -0.04 0.89 0.79 2a1bA1 PRO 90 HA -0.01 0.15 0.52 -0.51 4.44 4.58 2a1bA1 PRO 90 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 2a1bA1 PRO 90 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 2a1bA1 PRO 90 HG2 -0.02 0.01 -0.09 -0.04 2.03 1.89 2a1bA1 PRO 90 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.96 2a1bA1 PRO 90 HD2 -0.02 0.06 0.12 -0.04 3.68 3.80 2a1bA1 PRO 90 HD3 -0.02 0.18 0.08 -0.04 3.65 3.86 2a1bA1 ILE 91 H -0.03 0.38 -0.61 -0.55 8.25 7.43 2a1bA1 ILE 91 HA -0.02 0.10 0.45 -0.75 4.18 3.95 2a1bA1 ILE 91 HB -0.04 0.05 -0.02 -0.04 1.89 1.84 2a1bA1 ILE 91 HG12 -0.03 -0.11 -0.18 -0.04 1.49 1.13 2a1bA1 ILE 91 HG13 -0.05 0.12 -0.00 -0.04 1.21 1.23 2a1bA1 ILE 91 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2a1bA1 ILE 91 HD13 -0.03 -0.00 -0.35 -0.04 0.88 0.45 2a1bA1 ARG 92 H -0.07 0.05 -0.26 -0.55 8.46 7.63 2a1bA1 ARG 92 HA -0.40 0.17 0.63 -0.75 4.34 3.99 2a1bA1 ARG 92 HB2 -0.28 -0.26 0.23 -0.04 1.90 1.54 2a1bA1 ARG 92 HB3 -0.16 0.05 0.09 -0.04 1.80 1.74 2a1bA1 ARG 92 HG2 -0.05 -0.09 -0.05 -0.04 1.67 1.44 2a1bA1 ARG 92 HG3 -0.03 0.15 0.02 -0.04 1.67 1.77 2a1bA1 ARG 92 HD2 0.00 -0.11 0.06 -0.04 3.22 3.13 2a1bA1 ARG 92 HD3 -0.02 0.37 0.20 -0.04 3.22 3.73 2a1bA1 TYR 93 H -0.34 0.06 0.15 -0.55 8.29 7.61 2a1bA1 TYR 93 HA 0.03 0.20 0.68 -0.75 4.56 4.71 2a1bA1 TYR 93 HB2 0.02 -0.03 0.07 -0.04 3.06 3.08 2a1bA1 TYR 93 HB3 0.02 -0.01 0.11 -0.04 2.98 3.06 2a1bA1 TYR 93 HD2 0.02 0.04 -0.03 -0.04 7.15 7.14 2a1bA1 TYR 93 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 2a1bA1 THR 94 H 0.16 0.13 0.11 -0.55 8.28 8.13 2a1bA1 THR 94 HA 0.08 0.19 0.79 -0.75 4.39 4.70 2a1bA1 THR 94 HB 0.07 0.01 0.18 -0.04 4.32 4.53 2a1bA1 THR 94 HG23 0.05 -0.03 0.07 -0.04 1.22 1.27 2a1bA1 GLU 95 H 0.06 0.20 0.10 -0.55 8.60 8.41 2a1bA1 GLU 95 HA 0.04 0.03 0.41 -0.75 4.29 4.03 2a1bA1 GLU 95 HB2 0.04 0.14 -0.06 -0.04 2.09 2.18 2a1bA1 GLU 95 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2a1bA1 GLU 95 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 2a1bA1 GLU 95 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 2a1bA1 GLU 96 H 0.05 1.00 0.25 -0.55 8.60 9.35 2a1bA1 GLU 96 HA 0.03 0.07 0.45 -0.75 4.29 4.09 2a1bA1 GLU 96 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 2a1bA1 GLU 96 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 2a1bA1 GLU 96 HG2 0.02 -0.04 0.08 -0.04 2.34 2.37 2a1bA1 GLU 96 HG3 0.05 0.28 0.20 -0.04 2.34 2.83 2a1bA1 VAL 97 H 0.05 0.19 -0.10 -0.55 8.24 7.82 2a1bA1 VAL 97 HA 0.05 0.17 0.65 -0.75 4.13 4.25 2a1bA1 VAL 97 HB 0.08 -0.01 0.16 -0.04 2.12 2.32 2a1bA1 VAL 97 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2a1bA1 VAL 97 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 2a1bA1 GLU 98 H 0.06 0.36 -0.91 -0.55 8.60 7.56 2a1bA1 GLU 98 HA 0.06 0.03 0.32 -0.75 4.29 3.94 2a1bA1 GLU 98 HB2 0.04 0.38 0.07 -0.04 2.09 2.55 2a1bA1 GLU 98 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 2a1bA1 GLU 98 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 2a1bA1 GLU 98 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 2a1bA1 GLN 99 H 0.07 0.25 -0.11 -0.55 8.47 8.13 2a1bA1 GLN 99 HA 0.04 0.06 0.39 -0.75 4.36 4.10 2a1bA1 GLN 99 HB2 0.09 0.00 0.05 -0.04 2.15 2.25 2a1bA1 GLN 99 HB3 0.07 0.03 -0.01 -0.04 2.02 2.07 2a1bA1 GLN 99 HG2 0.04 0.00 0.04 -0.04 2.40 2.44 2a1bA1 GLN 99 HG3 0.04 0.01 0.08 -0.04 2.39 2.48 2a1bA1 GLN 99 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 2a1bA1 GLN 99 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2a1bA1 PHE 100 H 0.21 0.09 -0.43 -0.55 8.34 7.66 2a1bA1 PHE 100 HA 0.00 0.10 0.47 -0.75 4.62 4.45 2a1bA1 PHE 100 HB2 0.01 -0.08 0.06 -0.04 3.15 3.10 2a1bA1 PHE 100 HB3 0.01 0.09 0.04 -0.04 3.06 3.15 2a1bA1 PHE 100 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.18 2a1bA1 PHE 100 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.31 2a1bA1 PHE 100 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2a1bA1 ARG 101 H 0.11 0.29 -0.11 -0.55 8.46 8.19 2a1bA1 ARG 101 HA -0.01 0.02 0.35 -0.75 4.34 3.96 2a1bA1 ARG 101 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 2a1bA1 ARG 101 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2a1bA1 ARG 101 HG2 0.00 0.04 -0.06 -0.04 1.67 1.61 2a1bA1 ARG 101 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.60 2a1bA1 ARG 101 HD2 0.01 0.02 -0.15 -0.04 3.22 3.06 2a1bA1 ARG 101 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.08 2a1bA1 THR 102 H 0.00 0.38 -0.16 -0.55 8.28 7.95 2a1bA1 THR 102 HA -0.02 0.01 0.21 -0.75 4.39 3.83 2a1bA1 THR 102 HB -0.01 0.07 0.03 -0.04 4.32 4.38 2a1bA1 THR 102 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16