============================================================================= 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 4 0.840 19.117 21.769 21.506 -99.200 -91.000 PHE 6 1.000 14.209 23.105 18.889 -99.200 -91.000 PHE 21 1.000 0.929 21.603 -0.985 -99.200 -91.000 PHE 26 1.000 13.683 6.339 -3.334 -99.200 -91.000 PHE 31 1.000 19.547 16.712 0.487 -99.200 -91.000 TYR 47 0.840 23.483 28.292 16.141 -99.200 -91.000 PHE 63 1.000 3.677 11.062 2.911 -99.200 -91.000 PHE 68 1.000 8.639 10.254 6.073 -99.200 -91.000 HIS 72 0.900 13.071 11.163 7.007 -99.200 -91.000 PHE 79 1.000 20.274 17.176 5.212 -99.200 -91.000 PHE 86 1.000 18.853 17.313 10.459 -99.200 -91.000 HIS 94 0.900 -1.378 12.778 14.860 -99.200 -91.000 TYR 113 0.840 14.796 19.228 21.981 -99.200 -91.000 TYR 121 0.840 18.234 32.024 15.900 -99.200 -91.000 TYR 143 0.840 15.034 27.970 3.012 -99.200 -91.000 TRP 150 1.040 19.121 26.040 4.204 -99.200 -91.000 TRP6 150 1.020 19.092 26.014 6.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fpsA1 SER 3 HA 0.01 -0.04 0.13 -0.75 4.49 3.84 2fpsA1 SER 3 HB2 0.07 -0.13 0.04 -0.04 3.95 3.89 2fpsA1 SER 3 HB3 0.04 -0.00 0.05 -0.04 3.93 3.98 2fpsA1 GLN 4 H 0.07 0.13 0.11 -0.55 8.47 8.24 2fpsA1 GLN 4 HA -0.10 0.15 0.27 -0.75 4.36 3.93 2fpsA1 GLN 4 HB2 -0.04 -0.02 0.05 -0.04 2.15 2.10 2fpsA1 GLN 4 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 2fpsA1 GLN 4 HG2 -0.45 -0.07 -0.04 -0.04 2.40 1.80 2fpsA1 GLN 4 HG3 -0.94 0.06 -0.33 -0.04 2.39 1.14 2fpsA1 GLN 4 HE21 -0.21 0.38 0.23 -0.04 6.97 7.33 2fpsA1 GLN 4 HE22 -0.36 0.27 0.27 -0.04 7.69 7.83 2fpsA1 LYS 5 H -0.19 0.26 0.23 -0.55 8.42 8.16 2fpsA1 LYS 5 HA 0.04 0.07 0.68 -0.75 4.32 4.35 2fpsA1 LYS 5 HB2 -0.41 0.06 0.11 -0.04 1.87 1.58 2fpsA1 LYS 5 HB3 -0.19 0.14 0.01 -0.04 1.79 1.71 2fpsA1 LYS 5 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.32 2fpsA1 LYS 5 HG3 -0.17 -0.01 0.10 -0.04 1.46 1.34 2fpsA1 LYS 5 HD2 -0.57 0.08 0.04 -0.04 1.69 1.21 2fpsA1 LYS 5 HD3 -0.21 -0.06 0.05 -0.04 1.68 1.42 2fpsA1 LYS 5 HE2 -0.35 -0.05 0.04 -0.04 2.99 2.59 2fpsA1 LYS 5 HE3 -1.03 -0.08 -0.25 -0.04 2.99 1.59 2fpsA1 TYR 6 H 0.26 0.18 0.18 -0.55 8.29 8.36 2fpsA1 TYR 6 HA -0.03 0.32 1.10 -0.75 4.56 5.19 2fpsA1 TYR 6 HB2 -0.02 -0.01 0.01 -0.04 3.06 3.00 2fpsA1 TYR 6 HB3 -0.93 -0.04 -0.14 -0.04 2.98 1.83 2fpsA1 TYR 6 HD2 -0.05 0.04 -0.19 -0.04 7.15 6.92 2fpsA1 TYR 6 HE2 0.15 -0.02 -0.07 -0.04 6.85 6.88 2fpsA1 LEU 7 H -0.01 0.69 0.35 -0.55 8.37 8.85 2fpsA1 LEU 7 HA 0.15 0.24 0.86 -0.75 4.35 4.86 2fpsA1 LEU 7 HB2 0.01 -0.07 0.13 -0.04 1.64 1.67 2fpsA1 LEU 7 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 2fpsA1 LEU 7 HG 0.04 0.03 -0.25 -0.04 1.64 1.41 2fpsA1 LEU 7 HD13 -0.21 -0.01 -0.13 -0.04 0.93 0.53 2fpsA1 LEU 7 HD23 -0.21 0.04 -0.06 -0.04 0.89 0.62 2fpsA1 PHE 8 H 0.28 0.91 0.30 -0.55 8.34 9.27 2fpsA1 PHE 8 HA 0.02 0.19 0.89 -0.75 4.62 4.97 2fpsA1 PHE 8 HB2 0.01 -0.01 0.21 -0.04 3.15 3.32 2fpsA1 PHE 8 HB3 -0.03 -0.06 -0.02 -0.04 3.06 2.91 2fpsA1 PHE 8 HD2 -0.11 0.05 -0.16 -0.04 7.28 7.01 2fpsA1 PHE 8 HE2 -0.79 0.01 -0.14 -0.04 7.38 6.42 2fpsA1 PHE 8 HZ -0.62 0.06 -0.11 -0.04 7.32 6.61 2fpsA1 ILE 9 H 0.13 0.85 0.40 -0.55 8.25 9.09 2fpsA1 ILE 9 HA 0.15 0.20 1.02 -0.75 4.18 4.81 2fpsA1 ILE 9 HB 0.19 -0.05 0.06 -0.04 1.89 2.05 2fpsA1 ILE 9 HG12 0.21 -0.01 -0.33 -0.04 1.49 1.32 2fpsA1 ILE 9 HG13 0.14 0.12 -0.30 -0.04 1.21 1.13 2fpsA1 ILE 9 HG23 0.30 0.05 -0.05 -0.04 0.93 1.19 2fpsA1 ILE 9 HD13 0.19 -0.00 -0.10 -0.04 0.88 0.93 2fpsA1 ASP 10 H 0.09 0.65 0.41 -0.55 8.40 9.01 2fpsA1 ASP 10 HA 0.05 0.34 0.70 -0.75 4.63 4.96 2fpsA1 ASP 10 HB2 0.05 0.03 0.25 -0.04 2.71 3.00 2fpsA1 ASP 10 HB3 0.05 -0.00 0.27 -0.04 2.70 2.98 2fpsA1 ARG 11 H 0.04 0.11 0.14 -0.55 8.46 8.19 2fpsA1 ARG 11 HA -0.01 0.21 0.83 -0.75 4.34 4.62 2fpsA1 ARG 11 HB2 0.01 0.07 -0.01 -0.04 1.90 1.93 2fpsA1 ARG 11 HB3 0.06 -0.07 0.15 -0.04 1.80 1.90 2fpsA1 ARG 11 HG2 0.03 -0.04 -0.25 -0.04 1.67 1.37 2fpsA1 ARG 11 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 2fpsA1 ARG 11 HD2 0.16 0.04 -0.07 -0.04 3.22 3.31 2fpsA1 ARG 11 HD3 0.18 0.01 -0.07 -0.04 3.22 3.30 2fpsA1 ASP 12 H 0.06 0.12 0.14 -0.55 8.40 8.17 2fpsA1 ASP 12 HA 0.04 0.11 0.31 -0.75 4.63 4.34 2fpsA1 ASP 12 HB2 0.08 -0.00 0.19 -0.04 2.71 2.93 2fpsA1 ASP 12 HB3 0.08 0.05 -0.02 -0.04 2.70 2.77 2fpsA1 GLY 13 H 0.05 0.57 0.08 -0.55 8.43 8.59 2fpsA1 GLY 13 HA2 0.10 -0.11 0.42 -0.51 4.01 3.90 2fpsA1 GLY 13 HA3 0.10 0.12 0.82 -0.51 4.01 4.53 2fpsA1 THR 14 H 0.01 0.27 -0.14 -0.55 8.28 7.87 2fpsA1 THR 14 HA -0.63 0.13 0.75 -0.75 4.39 3.88 2fpsA1 THR 14 HB 0.01 0.24 -0.18 -0.04 4.32 4.35 2fpsA1 THR 14 HG23 -0.09 0.03 -0.21 -0.04 1.22 0.91 2fpsA1 LEU 15 H 0.02 0.43 0.25 -0.55 8.37 8.53 2fpsA1 LEU 15 HA 0.10 0.12 0.79 -0.75 4.35 4.61 2fpsA1 LEU 15 HB2 -0.01 -0.03 0.21 -0.04 1.64 1.77 2fpsA1 LEU 15 HB3 0.10 -0.04 0.01 -0.04 1.64 1.66 2fpsA1 LEU 15 HG 0.06 0.24 0.06 -0.04 1.64 1.96 2fpsA1 LEU 15 HD13 -0.23 -0.03 -0.07 -0.04 0.93 0.56 2fpsA1 LEU 15 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.70 2fpsA1 ILE 16 H -0.03 0.32 0.24 -0.55 8.25 8.23 2fpsA1 ILE 16 HA -0.13 0.15 1.03 -0.75 4.18 4.48 2fpsA1 ILE 16 HB -0.10 0.08 0.18 -0.04 1.89 2.01 2fpsA1 ILE 16 HG12 -0.04 -0.05 -0.14 -0.04 1.49 1.22 2fpsA1 ILE 16 HG13 -0.01 0.02 -0.26 -0.04 1.21 0.92 2fpsA1 ILE 16 HG23 -0.52 -0.02 -0.18 -0.04 0.93 0.17 2fpsA1 ILE 16 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2fpsA1 SER 17 H 0.02 0.64 0.21 -0.55 8.46 8.78 2fpsA1 SER 17 HA 0.07 0.01 0.40 -0.75 4.49 4.21 2fpsA1 SER 17 HB2 0.06 0.02 -0.05 -0.04 3.95 3.94 2fpsA1 SER 17 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 2fpsA1 GLU 18 H 0.06 0.14 0.16 -0.55 8.60 8.42 2fpsA1 GLU 18 HA 0.04 0.15 0.73 -0.75 4.29 4.46 2fpsA1 GLU 18 HB2 0.09 -0.03 -0.13 -0.04 2.09 1.98 2fpsA1 GLU 18 HB3 0.08 -0.00 0.08 -0.04 1.99 2.11 2fpsA1 GLU 18 HG2 0.10 0.10 -0.33 -0.04 2.34 2.18 2fpsA1 GLU 18 HG3 0.17 -0.00 -0.08 -0.04 2.34 2.38 2fpsA1 PRO 19 HA -0.07 0.16 0.40 -0.51 4.44 4.42 2fpsA1 PRO 19 HB2 -0.15 -0.27 0.05 -0.04 2.28 1.87 2fpsA1 PRO 19 HB3 -0.08 0.09 0.07 -0.04 2.02 2.05 2fpsA1 PRO 19 HG2 -0.06 0.00 -0.52 -0.04 2.03 1.41 2fpsA1 PRO 19 HG3 -0.03 0.17 -0.05 -0.04 2.03 2.07 2fpsA1 PRO 19 HD2 0.00 0.00 -0.04 -0.04 3.68 3.60 2fpsA1 PRO 19 HD3 0.01 0.32 0.16 -0.04 3.65 4.09 2fpsA1 PRO 20 HA -0.24 0.11 0.19 -0.51 4.44 4.00 2fpsA1 PRO 20 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 2fpsA1 PRO 20 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 2fpsA1 PRO 20 HG2 -0.09 -0.01 0.09 -0.04 2.03 1.99 2fpsA1 PRO 20 HG3 -0.05 0.06 0.09 -0.04 2.03 2.10 2fpsA1 PRO 20 HD2 -0.09 0.04 0.20 -0.04 3.68 3.80 2fpsA1 PRO 20 HD3 -0.06 0.23 0.25 -0.04 3.65 4.03 2fpsA1 SER 21 H -0.23 0.02 -0.15 -0.55 8.46 7.55 2fpsA1 SER 21 HA -0.22 0.26 0.80 -0.75 4.49 4.58 2fpsA1 SER 21 HB2 -0.09 0.04 0.06 -0.04 3.95 3.93 2fpsA1 SER 21 HB3 -0.10 -0.00 0.02 -0.04 3.93 3.81 2fpsA1 ASP 22 H -0.29 -0.03 -0.03 -0.55 8.40 7.50 2fpsA1 ASP 22 HA -0.06 0.32 1.01 -0.75 4.63 5.15 2fpsA1 ASP 22 HB2 -0.04 0.05 0.13 -0.04 2.71 2.82 2fpsA1 ASP 22 HB3 -0.07 -0.00 -0.14 -0.04 2.70 2.44 2fpsA1 PHE 23 H -0.61 0.34 -0.04 -0.55 8.34 7.47 2fpsA1 PHE 23 HA -0.04 0.09 0.30 -0.75 4.62 4.22 2fpsA1 PHE 23 HB2 -0.06 0.12 -0.17 -0.04 3.15 3.00 2fpsA1 PHE 23 HB3 -0.03 -0.06 0.13 -0.04 3.06 3.06 2fpsA1 PHE 23 HD2 -0.02 -0.01 -0.22 -0.04 7.28 6.99 2fpsA1 PHE 23 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2fpsA1 PHE 23 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2fpsA1 GLN 24 H -0.12 0.08 -0.36 -0.55 8.47 7.52 2fpsA1 GLN 24 HA -0.21 0.17 0.88 -0.75 4.36 4.44 2fpsA1 GLN 24 HB2 -0.33 -0.09 0.01 -0.04 2.15 1.70 2fpsA1 GLN 24 HB3 -0.99 -0.01 -0.20 -0.04 2.02 0.77 2fpsA1 GLN 24 HG2 -0.70 0.02 -0.10 -0.04 2.40 1.58 2fpsA1 GLN 24 HG3 -0.26 0.30 -0.14 -0.04 2.39 2.25 2fpsA1 GLN 24 HE21 -0.17 0.36 0.13 -0.04 6.97 7.26 2fpsA1 GLN 24 HE22 -0.34 -0.16 -0.03 -0.04 7.69 7.12 2fpsA1 VAL 25 H 0.06 0.21 -0.00 -0.55 8.24 7.95 2fpsA1 VAL 25 HA -0.02 0.09 0.68 -0.75 4.13 4.13 2fpsA1 VAL 25 HB 0.05 -0.01 0.16 -0.04 2.12 2.28 2fpsA1 VAL 25 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 2fpsA1 VAL 25 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2fpsA1 ASP 26 H -0.02 0.28 -0.04 -0.55 8.40 8.07 2fpsA1 ASP 26 HA 0.20 0.36 0.69 -0.75 4.63 5.12 2fpsA1 ASP 26 HB2 0.19 -0.04 0.06 -0.04 2.71 2.88 2fpsA1 ASP 26 HB3 0.21 -0.00 -0.20 -0.04 2.70 2.67 2fpsA1 ARG 27 H -0.04 0.15 0.00 -0.55 8.46 8.02 2fpsA1 ARG 27 HA -0.09 0.21 0.73 -0.75 4.34 4.43 2fpsA1 ARG 27 HB2 -0.00 -0.03 0.00 -0.04 1.90 1.83 2fpsA1 ARG 27 HB3 0.03 -0.10 0.04 -0.04 1.80 1.73 2fpsA1 ARG 27 HG2 0.02 0.07 0.03 -0.04 1.67 1.74 2fpsA1 ARG 27 HG3 0.00 0.01 -0.39 -0.04 1.67 1.25 2fpsA1 ARG 27 HD2 0.01 0.05 -0.04 -0.04 3.22 3.20 2fpsA1 ARG 27 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.10 2fpsA1 PHE 28 H -0.03 0.23 0.12 -0.55 8.34 8.11 2fpsA1 PHE 28 HA 0.01 0.10 0.48 -0.75 4.62 4.46 2fpsA1 PHE 28 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 2fpsA1 PHE 28 HB3 0.00 0.07 0.02 -0.04 3.06 3.11 2fpsA1 PHE 28 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 2fpsA1 PHE 28 HE2 -0.00 0.10 -0.14 -0.04 7.38 7.30 2fpsA1 PHE 28 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 2fpsA1 ASP 29 H 0.12 0.06 -0.20 -0.55 8.40 7.84 2fpsA1 ASP 29 HA 0.08 0.20 0.49 -0.75 4.63 4.64 2fpsA1 ASP 29 HB2 0.04 0.06 0.15 -0.04 2.71 2.91 2fpsA1 ASP 29 HB3 0.06 -0.01 0.07 -0.04 2.70 2.79 2fpsA1 LYS 30 H 0.04 0.38 -0.62 -0.55 8.42 7.66 2fpsA1 LYS 30 HA 0.01 0.19 0.78 -0.75 4.32 4.55 2fpsA1 LYS 30 HB2 -0.01 0.00 0.11 -0.04 1.87 1.94 2fpsA1 LYS 30 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.86 2fpsA1 LYS 30 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.42 2fpsA1 LYS 30 HG3 0.00 -0.10 -0.29 -0.04 1.46 1.03 2fpsA1 LYS 30 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 2fpsA1 LYS 30 HD3 -0.03 -0.18 0.09 -0.04 1.68 1.52 2fpsA1 LYS 30 HE2 -0.06 0.05 0.10 -0.04 2.99 3.04 2fpsA1 LYS 30 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.86 2fpsA1 LEU 31 H 0.07 0.42 -0.07 -0.55 8.37 8.23 2fpsA1 LEU 31 HA 0.04 0.07 0.73 -0.75 4.35 4.44 2fpsA1 LEU 31 HB2 0.06 -0.05 0.12 -0.04 1.64 1.73 2fpsA1 LEU 31 HB3 0.12 0.13 0.23 -0.04 1.64 2.08 2fpsA1 LEU 31 HG 0.19 -0.03 -0.24 -0.04 1.64 1.52 2fpsA1 LEU 31 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2fpsA1 LEU 31 HD23 0.17 -0.00 0.01 -0.04 0.89 1.02 2fpsA1 ALA 32 H 0.05 0.25 0.26 -0.55 8.40 8.41 2fpsA1 ALA 32 HA 0.15 0.11 0.47 -0.75 4.34 4.32 2fpsA1 ALA 32 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 2fpsA1 PHE 33 H 0.30 0.16 0.12 -0.55 8.34 8.37 2fpsA1 PHE 33 HA 0.00 0.16 0.85 -0.75 4.62 4.88 2fpsA1 PHE 33 HB2 -0.06 -0.04 0.12 -0.04 3.15 3.13 2fpsA1 PHE 33 HB3 -0.05 0.08 0.03 -0.04 3.06 3.08 2fpsA1 PHE 33 HD2 -0.19 -0.09 -0.08 -0.04 7.28 6.88 2fpsA1 PHE 33 HE2 -1.02 -0.00 -0.05 -0.04 7.38 6.26 2fpsA1 PHE 33 HZ -0.62 0.14 0.10 -0.04 7.32 6.89 2fpsA1 GLU 34 H 0.04 0.61 0.20 -0.55 8.60 8.90 2fpsA1 GLU 34 HA 0.19 0.08 0.46 -0.75 4.29 4.26 2fpsA1 GLU 34 HB2 0.23 0.11 -0.05 -0.04 2.09 2.34 2fpsA1 GLU 34 HB3 0.43 0.01 -0.07 -0.04 1.99 2.32 2fpsA1 GLU 34 HG2 0.08 -0.16 -0.79 -0.04 2.34 1.43 2fpsA1 GLU 34 HG3 0.04 0.11 -0.65 -0.04 2.34 1.81 2fpsA1 PRO 35 HA 0.14 0.02 0.35 -0.51 4.44 4.44 2fpsA1 PRO 35 HB2 0.16 0.01 0.10 -0.04 2.28 2.51 2fpsA1 PRO 35 HB3 0.11 0.04 0.11 -0.04 2.02 2.24 2fpsA1 PRO 35 HG2 0.13 0.07 0.10 -0.04 2.03 2.29 2fpsA1 PRO 35 HG3 0.12 0.07 0.10 -0.04 2.03 2.27 2fpsA1 PRO 35 HD2 0.29 0.06 0.18 -0.04 3.68 4.18 2fpsA1 PRO 35 HD3 0.19 0.12 0.21 -0.04 3.65 4.13 2fpsA1 GLY 36 H 0.11 0.16 0.21 -0.55 8.43 8.35 2fpsA1 GLY 36 HA2 0.08 0.03 0.36 -0.51 4.01 3.96 2fpsA1 GLY 36 HA3 0.16 0.08 0.32 -0.51 4.01 4.06 2fpsA1 VAL 37 H 0.07 0.43 -0.37 -0.55 8.24 7.82 2fpsA1 VAL 37 HA -0.91 0.04 0.26 -0.75 4.13 2.77 2fpsA1 VAL 37 HB -0.25 0.07 0.06 -0.04 2.12 1.96 2fpsA1 VAL 37 HG13 0.19 0.04 0.05 -0.04 0.97 1.20 2fpsA1 VAL 37 HG23 -0.76 -0.01 0.03 -0.04 0.95 0.17 2fpsA1 ILE 38 H 0.03 0.04 -0.21 -0.55 8.25 7.56 2fpsA1 ILE 38 HA 0.09 0.12 0.41 -0.75 4.18 4.05 2fpsA1 ILE 38 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 2fpsA1 ILE 38 HG12 0.25 0.04 -0.05 -0.04 1.49 1.69 2fpsA1 ILE 38 HG13 0.16 -0.09 -0.03 -0.04 1.21 1.21 2fpsA1 ILE 38 HG23 0.01 0.03 -0.15 -0.04 0.93 0.77 2fpsA1 ILE 38 HD13 -0.25 0.01 -0.06 -0.04 0.88 0.54 2fpsA1 PRO 39 HA -0.01 0.12 0.48 -0.51 4.44 4.53 2fpsA1 PRO 39 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2fpsA1 PRO 39 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2fpsA1 PRO 39 HG2 0.03 0.10 0.09 -0.04 2.03 2.22 2fpsA1 PRO 39 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2fpsA1 PRO 39 HD2 0.01 -0.18 -0.08 -0.04 3.68 3.39 2fpsA1 PRO 39 HD3 -0.00 0.15 0.08 -0.04 3.65 3.83 2fpsA1 GLN 40 H -0.03 0.48 -0.34 -0.55 8.47 8.04 2fpsA1 GLN 40 HA 0.03 0.06 0.38 -0.75 4.36 4.08 2fpsA1 GLN 40 HB2 0.05 0.05 -0.01 -0.04 2.15 2.20 2fpsA1 GLN 40 HB3 0.21 0.01 -0.05 -0.04 2.02 2.15 2fpsA1 GLN 40 HG2 0.12 0.16 -0.02 -0.04 2.40 2.62 2fpsA1 GLN 40 HG3 0.26 -0.21 -0.69 -0.04 2.39 1.71 2fpsA1 GLN 40 HE21 0.06 0.04 -0.07 -0.04 6.97 6.96 2fpsA1 GLN 40 HE22 0.08 -0.04 -0.06 -0.04 7.69 7.62 2fpsA1 LEU 41 H -0.24 0.55 -0.07 -0.55 8.37 8.07 2fpsA1 LEU 41 HA -0.19 0.04 0.47 -0.75 4.35 3.91 2fpsA1 LEU 41 HB2 -0.24 0.09 0.13 -0.04 1.64 1.58 2fpsA1 LEU 41 HB3 -0.33 -0.03 -0.01 -0.04 1.64 1.23 2fpsA1 LEU 41 HG -0.82 0.16 0.11 -0.04 1.64 1.05 2fpsA1 LEU 41 HD13 -0.52 -0.03 -0.07 -0.04 0.93 0.26 2fpsA1 LEU 41 HD23 -0.50 -0.01 -0.07 -0.04 0.89 0.26 2fpsA1 LEU 42 H -0.08 0.47 -0.24 -0.55 8.37 7.98 2fpsA1 LEU 42 HA -0.06 0.07 0.53 -0.75 4.35 4.13 2fpsA1 LEU 42 HB2 -0.03 0.06 0.13 -0.04 1.64 1.77 2fpsA1 LEU 42 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 2fpsA1 LEU 42 HG -0.03 0.06 -0.02 -0.04 1.64 1.61 2fpsA1 LEU 42 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2fpsA1 LEU 42 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.62 2fpsA1 LYS 43 H -0.02 0.52 -0.11 -0.55 8.42 8.26 2fpsA1 LYS 43 HA 0.01 -0.01 0.46 -0.75 4.32 4.02 2fpsA1 LYS 43 HB2 0.01 0.01 0.12 -0.04 1.87 1.98 2fpsA1 LYS 43 HB3 0.02 0.10 0.16 -0.04 1.79 2.02 2fpsA1 LYS 43 HG2 0.03 0.07 -0.14 -0.04 1.46 1.38 2fpsA1 LYS 43 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 2fpsA1 LYS 43 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 2fpsA1 LYS 43 HD3 0.04 -0.06 -0.11 -0.04 1.68 1.52 2fpsA1 LYS 43 HE2 0.04 0.21 -0.20 -0.04 2.99 2.99 2fpsA1 LYS 43 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2fpsA1 LEU 44 H -0.01 0.53 -0.19 -0.55 8.37 8.15 2fpsA1 LEU 44 HA 0.11 0.09 0.41 -0.75 4.35 4.20 2fpsA1 LEU 44 HB2 -0.06 0.02 0.14 -0.04 1.64 1.71 2fpsA1 LEU 44 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.46 2fpsA1 LEU 44 HG 0.02 0.12 0.00 -0.04 1.64 1.73 2fpsA1 LEU 44 HD13 0.07 -0.05 -0.21 -0.04 0.93 0.69 2fpsA1 LEU 44 HD23 -0.18 0.02 -0.11 -0.04 0.89 0.59 2fpsA1 GLN 45 H -0.03 0.66 -0.05 -0.55 8.47 8.51 2fpsA1 GLN 45 HA -0.00 0.26 0.56 -0.75 4.36 4.43 2fpsA1 GLN 45 HB2 -0.05 0.08 0.25 -0.04 2.15 2.39 2fpsA1 GLN 45 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.92 2fpsA1 GLN 45 HG2 -0.10 0.04 0.15 -0.04 2.40 2.46 2fpsA1 GLN 45 HG3 -0.13 0.05 0.11 -0.04 2.39 2.39 2fpsA1 GLN 45 HE21 -0.09 0.55 0.22 -0.04 6.97 7.61 2fpsA1 GLN 45 HE22 -0.07 0.00 0.08 -0.04 7.69 7.67 2fpsA1 LYS 46 H -0.00 0.50 -0.22 -0.55 8.42 8.14 2fpsA1 LYS 46 HA -0.01 -0.00 0.38 -0.75 4.32 3.93 2fpsA1 LYS 46 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 2fpsA1 LYS 46 HB3 -0.00 -0.09 0.11 -0.04 1.79 1.77 2fpsA1 LYS 46 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 2fpsA1 LYS 46 HG3 -0.01 0.27 0.09 -0.04 1.46 1.77 2fpsA1 LYS 46 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.65 2fpsA1 LYS 46 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 2fpsA1 LYS 46 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2fpsA1 LYS 46 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2fpsA1 ALA 47 H 0.05 0.32 -0.66 -0.55 8.40 7.57 2fpsA1 ALA 47 HA -0.00 0.08 0.80 -0.75 4.34 4.46 2fpsA1 ALA 47 HB3 0.11 0.01 0.14 -0.04 1.41 1.62 2fpsA1 GLY 48 H -0.03 0.50 -0.29 -0.55 8.43 8.06 2fpsA1 GLY 48 HA2 -0.09 -0.02 0.28 -0.51 4.01 3.66 2fpsA1 GLY 48 HA3 -0.16 0.06 0.49 -0.51 4.01 3.88 2fpsA1 TYR 49 H 0.05 0.36 -0.06 -0.55 8.29 8.09 2fpsA1 TYR 49 HA -0.10 0.16 0.59 -0.75 4.56 4.45 2fpsA1 TYR 49 HB2 -0.05 -0.03 -0.18 -0.04 3.06 2.76 2fpsA1 TYR 49 HB3 -0.05 -0.05 -0.20 -0.04 2.98 2.64 2fpsA1 TYR 49 HD2 0.02 0.03 -0.17 -0.04 7.15 6.98 2fpsA1 TYR 49 HE2 0.12 0.29 0.05 -0.04 6.85 7.27 2fpsA1 LYS 50 H -0.20 0.76 0.44 -0.55 8.42 8.87 2fpsA1 LYS 50 HA -0.08 0.15 0.91 -0.75 4.32 4.54 2fpsA1 LYS 50 HB2 -0.62 0.04 0.11 -0.04 1.87 1.35 2fpsA1 LYS 50 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.72 2fpsA1 LYS 50 HG2 -0.22 0.11 -0.04 -0.04 1.46 1.28 2fpsA1 LYS 50 HG3 -0.12 -0.07 0.01 -0.04 1.46 1.24 2fpsA1 LYS 50 HD2 -0.05 -0.08 0.08 -0.04 1.69 1.60 2fpsA1 LYS 50 HD3 -0.08 0.19 -0.07 -0.04 1.68 1.68 2fpsA1 LYS 50 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.84 2fpsA1 LYS 50 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2fpsA1 LEU 51 H -0.04 0.20 0.26 -0.55 8.37 8.24 2fpsA1 LEU 51 HA -0.04 0.26 0.96 -0.75 4.35 4.78 2fpsA1 LEU 51 HB2 -0.41 0.09 0.19 -0.04 1.64 1.46 2fpsA1 LEU 51 HB3 -0.19 -0.04 0.00 -0.04 1.64 1.38 2fpsA1 LEU 51 HG -0.19 0.04 -0.09 -0.04 1.64 1.36 2fpsA1 LEU 51 HD13 -0.55 0.02 -0.07 -0.04 0.93 0.29 2fpsA1 LEU 51 HD23 -0.10 0.01 -0.22 -0.04 0.89 0.54 2fpsA1 VAL 52 H -0.04 0.80 0.48 -0.55 8.24 8.92 2fpsA1 VAL 52 HA 0.15 0.06 0.97 -0.75 4.13 4.56 2fpsA1 VAL 52 HB -0.42 0.00 0.08 -0.04 2.12 1.74 2fpsA1 VAL 52 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 2fpsA1 VAL 52 HG23 -0.23 -0.02 -0.18 -0.04 0.95 0.48 2fpsA1 MET 53 H 0.08 0.65 0.38 -0.55 8.47 9.03 2fpsA1 MET 53 HA -0.02 0.34 0.95 -0.75 4.52 5.02 2fpsA1 MET 53 HB2 -0.76 0.01 0.09 -0.04 2.15 1.46 2fpsA1 MET 53 HB3 -0.17 -0.14 0.22 -0.04 2.03 1.90 2fpsA1 MET 53 HG2 -0.11 -0.05 -0.10 -0.04 2.63 2.32 2fpsA1 MET 53 HG3 -0.34 0.11 -0.04 -0.04 2.56 2.24 2fpsA1 MET 53 HE3 -1.11 0.01 -0.08 -0.04 2.10 0.88 2fpsA1 ILE 54 H 0.03 0.68 0.18 -0.55 8.25 8.59 2fpsA1 ILE 54 HA 0.03 0.32 0.92 -0.75 4.18 4.69 2fpsA1 ILE 54 HB 0.08 0.06 -0.21 -0.04 1.89 1.78 2fpsA1 ILE 54 HG12 0.02 -0.09 -0.28 -0.04 1.49 1.10 2fpsA1 ILE 54 HG13 0.02 0.03 -0.10 -0.04 1.21 1.11 2fpsA1 ILE 54 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.77 2fpsA1 ILE 54 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 2fpsA1 THR 55 H 0.01 0.74 0.32 -0.55 8.28 8.80 2fpsA1 THR 55 HA 0.03 0.05 0.99 -0.75 4.39 4.70 2fpsA1 THR 55 HB 0.04 -0.08 -0.20 -0.04 4.32 4.03 2fpsA1 THR 55 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2fpsA1 ASN 56 H 0.02 0.16 0.24 -0.55 8.53 8.41 2fpsA1 ASN 56 HA -0.00 0.14 0.97 -0.75 4.76 5.11 2fpsA1 ASN 56 HB2 0.01 -0.01 0.22 -0.04 2.88 3.05 2fpsA1 ASN 56 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2fpsA1 ASN 56 HD21 0.00 0.25 0.03 -0.04 7.03 7.28 2fpsA1 ASN 56 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2fpsA1 GLN 57 H -0.03 0.90 0.19 -0.55 8.47 8.99 2fpsA1 GLN 57 HA 0.13 0.16 0.85 -0.75 4.36 4.75 2fpsA1 GLN 57 HB2 -0.16 -0.00 0.08 -0.04 2.15 2.03 2fpsA1 GLN 57 HB3 0.09 0.02 0.02 -0.04 2.02 2.11 2fpsA1 GLN 57 HG2 0.03 -0.09 -0.48 -0.04 2.40 1.81 2fpsA1 GLN 57 HG3 -0.13 0.00 -0.12 -0.04 2.39 2.10 2fpsA1 GLN 57 HE21 0.20 -0.04 0.01 -0.04 6.97 7.10 2fpsA1 GLN 57 HE22 0.14 -0.11 -0.13 -0.04 7.69 7.56 2fpsA1 ASP 58 H 0.07 0.19 -0.04 -0.55 8.40 8.07 2fpsA1 ASP 58 HA 0.03 0.24 0.00 -0.75 4.63 4.16 2fpsA1 ASP 58 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 2fpsA1 ASP 58 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 2fpsA1 GLY 59 H 0.02 0.23 -0.21 -0.55 8.43 7.93 2fpsA1 GLY 59 HA2 0.03 -0.07 0.32 -0.51 4.01 3.78 2fpsA1 GLY 59 HA3 0.07 -0.02 0.27 -0.51 4.01 3.83 2fpsA1 LEU 60 H -0.02 0.51 0.06 -0.55 8.37 8.37 2fpsA1 LEU 60 HA -0.27 0.13 0.55 -0.75 4.35 4.01 2fpsA1 LEU 60 HB2 -0.33 0.02 0.06 -0.04 1.64 1.35 2fpsA1 LEU 60 HB3 -0.30 -0.07 0.23 -0.04 1.64 1.46 2fpsA1 LEU 60 HG -0.48 -0.03 -0.22 -0.04 1.64 0.88 2fpsA1 LEU 60 HD13 -1.03 0.01 -0.04 -0.04 0.93 -0.17 2fpsA1 LEU 60 HD23 -0.96 -0.02 -0.05 -0.04 0.89 -0.18 2fpsA1 GLY 61 H -0.20 0.94 0.37 -0.55 8.43 8.99 2fpsA1 GLY 61 HA2 -0.11 -0.24 0.45 -0.51 4.01 3.60 2fpsA1 GLY 61 HA3 -0.11 0.17 0.84 -0.51 4.01 4.39 2fpsA1 THR 62 H 0.00 0.49 -0.15 -0.55 8.28 8.07 2fpsA1 THR 62 HA 0.01 0.17 0.68 -0.75 4.39 4.49 2fpsA1 THR 62 HB 0.03 -0.08 0.15 -0.04 4.32 4.37 2fpsA1 THR 62 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2fpsA1 GLN 63 H 0.02 0.16 0.14 -0.55 8.47 8.25 2fpsA1 GLN 63 HA 0.03 0.08 0.36 -0.75 4.36 4.08 2fpsA1 GLN 63 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2fpsA1 GLN 63 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 2fpsA1 GLN 63 HG2 0.03 0.05 -0.25 -0.04 2.40 2.18 2fpsA1 GLN 63 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2fpsA1 GLN 63 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2fpsA1 GLN 63 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 2fpsA1 SER 64 H 0.05 0.00 -0.27 -0.55 8.46 7.70 2fpsA1 SER 64 HA 0.05 0.12 0.55 -0.75 4.49 4.46 2fpsA1 SER 64 HB2 0.06 -0.05 0.03 -0.04 3.95 3.95 2fpsA1 SER 64 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 2fpsA1 PHE 65 H 0.15 0.22 -0.43 -0.55 8.34 7.73 2fpsA1 PHE 65 HA 0.02 0.14 0.54 -0.75 4.62 4.56 2fpsA1 PHE 65 HB2 0.01 0.07 -0.30 -0.04 3.15 2.89 2fpsA1 PHE 65 HB3 -0.02 0.09 -0.03 -0.04 3.06 3.06 2fpsA1 PHE 65 HD2 0.01 0.11 -0.22 -0.04 7.28 7.14 2fpsA1 PHE 65 HE2 0.09 -0.00 -0.21 -0.04 7.38 7.21 2fpsA1 PHE 65 HZ 0.30 0.03 -0.13 -0.04 7.32 7.48 2fpsA1 PRO 66 HA -0.03 0.07 0.41 -0.51 4.44 4.39 2fpsA1 PRO 66 HB2 0.03 -0.16 0.06 -0.04 2.28 2.17 2fpsA1 PRO 66 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 2fpsA1 PRO 66 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2fpsA1 PRO 66 HG3 0.05 0.12 0.04 -0.04 2.03 2.20 2fpsA1 PRO 66 HD2 0.17 0.05 0.05 -0.04 3.68 3.92 2fpsA1 PRO 66 HD3 0.14 0.26 -0.33 -0.04 3.65 3.67 2fpsA1 GLN 67 H -0.09 0.22 0.24 -0.55 8.47 8.29 2fpsA1 GLN 67 HA -0.20 0.10 0.46 -0.75 4.36 3.96 2fpsA1 GLN 67 HB2 -0.11 0.07 0.19 -0.04 2.15 2.26 2fpsA1 GLN 67 HB3 -0.05 -0.01 0.15 -0.04 2.02 2.06 2fpsA1 GLN 67 HG2 -0.04 0.05 -0.00 -0.04 2.40 2.36 2fpsA1 GLN 67 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.18 2fpsA1 GLN 67 HE21 -0.26 0.05 -0.02 -0.04 6.97 6.70 2fpsA1 GLN 67 HE22 0.07 -0.05 -0.00 -0.04 7.69 7.66 2fpsA1 ALA 68 H -0.01 0.12 -0.17 -0.55 8.40 7.79 2fpsA1 ALA 68 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2fpsA1 ALA 68 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2fpsA1 ASP 69 H 0.02 0.22 -0.42 -0.55 8.40 7.67 2fpsA1 ASP 69 HA 0.00 0.08 0.59 -0.75 4.63 4.55 2fpsA1 ASP 69 HB2 0.16 0.20 0.10 -0.04 2.71 3.12 2fpsA1 ASP 69 HB3 0.18 0.03 0.08 -0.04 2.70 2.95 2fpsA1 PHE 70 H 0.01 0.32 -0.09 -0.55 8.34 8.02 2fpsA1 PHE 70 HA 0.02 0.19 0.59 -0.75 4.62 4.67 2fpsA1 PHE 70 HB2 -0.95 -0.00 0.02 -0.04 3.15 2.18 2fpsA1 PHE 70 HB3 -0.38 0.06 0.18 -0.04 3.06 2.88 2fpsA1 PHE 70 HD2 -0.08 0.03 -0.10 -0.04 7.28 7.09 2fpsA1 PHE 70 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.98 2fpsA1 PHE 70 HZ -0.74 -0.00 -0.10 -0.04 7.32 6.44 2fpsA1 ASP 71 H 0.09 0.72 0.04 -0.55 8.40 8.69 2fpsA1 ASP 71 HA 0.03 -0.03 0.21 -0.75 4.63 4.09 2fpsA1 ASP 71 HB2 0.04 0.03 0.10 -0.04 2.71 2.83 2fpsA1 ASP 71 HB3 0.06 -0.02 -0.06 -0.04 2.70 2.64 2fpsA1 GLY 72 H -0.10 0.35 -0.32 -0.55 8.43 7.81 2fpsA1 GLY 72 HA2 0.10 -0.00 0.28 -0.51 4.01 3.87 2fpsA1 GLY 72 HA3 -0.28 0.08 0.26 -0.51 4.01 3.56 2fpsA1 PRO 73 HA -0.02 0.00 0.49 -0.51 4.44 4.40 2fpsA1 PRO 73 HB2 -0.16 0.11 -0.09 -0.04 2.28 2.09 2fpsA1 PRO 73 HB3 -0.12 -0.03 -0.05 -0.04 2.02 1.78 2fpsA1 PRO 73 HG2 -0.21 0.19 -0.31 -0.04 2.03 1.65 2fpsA1 PRO 73 HG3 -0.57 -0.20 -0.49 -0.04 2.03 0.72 2fpsA1 PRO 73 HD2 -0.29 0.37 -0.21 -0.04 3.68 3.50 2fpsA1 PRO 73 HD3 -0.71 0.01 -0.02 -0.04 3.65 2.90 2fpsA1 HIS 74 H -0.27 0.59 -0.29 -0.55 8.41 7.89 2fpsA1 HIS 74 HA -0.23 -0.01 0.38 -0.75 4.63 4.03 2fpsA1 HIS 74 HB2 -1.24 0.02 0.01 -0.04 3.26 2.01 2fpsA1 HIS 74 HB3 -0.64 0.05 0.01 -0.04 3.20 2.57 2fpsA1 HIS 74 HD2 0.02 0.02 -0.20 -0.04 6.97 6.76 2fpsA1 HIS 74 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 2fpsA1 ASN 75 H -0.02 0.81 0.07 -0.55 8.53 8.84 2fpsA1 ASN 75 HA -0.05 0.01 0.52 -0.75 4.76 4.48 2fpsA1 ASN 75 HB2 0.06 0.12 0.11 -0.04 2.88 3.13 2fpsA1 ASN 75 HB3 0.05 -0.05 0.01 -0.04 2.79 2.75 2fpsA1 ASN 75 HD21 0.08 -0.06 -0.03 -0.04 7.03 6.98 2fpsA1 ASN 75 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.69 2fpsA1 LEU 76 H 0.07 0.53 -0.17 -0.55 8.37 8.26 2fpsA1 LEU 76 HA 0.04 0.03 0.59 -0.75 4.35 4.25 2fpsA1 LEU 76 HB2 0.23 0.04 0.12 -0.04 1.64 1.99 2fpsA1 LEU 76 HB3 0.19 0.07 0.18 -0.04 1.64 2.03 2fpsA1 LEU 76 HG 0.06 -0.01 -0.18 -0.04 1.64 1.47 2fpsA1 LEU 76 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 2fpsA1 LEU 76 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 2fpsA1 MET 77 H 0.02 0.67 -0.01 -0.55 8.47 8.60 2fpsA1 MET 77 HA 0.23 -0.04 0.43 -0.75 4.52 4.39 2fpsA1 MET 77 HB2 -0.01 0.00 0.12 -0.04 2.15 2.22 2fpsA1 MET 77 HB3 -0.12 0.17 0.17 -0.04 2.03 2.20 2fpsA1 MET 77 HG2 0.13 -0.01 -0.25 -0.04 2.63 2.46 2fpsA1 MET 77 HG3 -0.49 -0.05 -0.04 -0.04 2.56 1.94 2fpsA1 MET 77 HE3 -0.12 0.02 -0.08 -0.04 2.10 1.88 2fpsA1 MET 78 H -0.14 0.68 -0.16 -0.55 8.47 8.30 2fpsA1 MET 78 HA 0.20 -0.02 0.44 -0.75 4.52 4.39 2fpsA1 MET 78 HB2 -0.08 0.09 0.16 -0.04 2.15 2.29 2fpsA1 MET 78 HB3 0.03 -0.03 0.03 -0.04 2.03 2.02 2fpsA1 MET 78 HG2 -0.72 0.21 0.02 -0.04 2.63 2.10 2fpsA1 MET 78 HG3 -0.18 -0.04 -0.03 -0.04 2.56 2.27 2fpsA1 MET 78 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 2fpsA1 GLN 79 H 0.02 0.53 -0.17 -0.55 8.47 8.30 2fpsA1 GLN 79 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 2fpsA1 GLN 79 HB2 0.01 0.06 0.17 -0.04 2.15 2.36 2fpsA1 GLN 79 HB3 -0.00 0.16 0.21 -0.04 2.02 2.34 2fpsA1 GLN 79 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 2fpsA1 GLN 79 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 2fpsA1 GLN 79 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 2fpsA1 GLN 79 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2fpsA1 ILE 80 H -0.01 0.61 -0.09 -0.55 8.25 8.21 2fpsA1 ILE 80 HA -0.11 0.00 0.40 -0.75 4.18 3.72 2fpsA1 ILE 80 HB -0.19 0.10 0.17 -0.04 1.89 1.94 2fpsA1 ILE 80 HG12 -0.23 -0.05 -0.00 -0.04 1.49 1.16 2fpsA1 ILE 80 HG13 -0.10 0.01 0.02 -0.04 1.21 1.10 2fpsA1 ILE 80 HG23 -0.66 -0.02 -0.09 -0.04 0.93 0.11 2fpsA1 ILE 80 HD13 -0.16 -0.02 -0.16 -0.04 0.88 0.49 2fpsA1 PHE 81 H 0.09 0.59 -0.02 -0.55 8.34 8.45 2fpsA1 PHE 81 HA 0.08 -0.05 0.35 -0.75 4.62 4.24 2fpsA1 PHE 81 HB2 0.18 0.06 0.15 -0.04 3.15 3.50 2fpsA1 PHE 81 HB3 0.14 0.10 -0.05 -0.04 3.06 3.21 2fpsA1 PHE 81 HD2 0.10 0.00 -0.10 -0.04 7.28 7.24 2fpsA1 PHE 81 HE2 -0.12 -0.06 -0.14 -0.04 7.38 7.02 2fpsA1 PHE 81 HZ -0.24 -0.00 -0.03 -0.04 7.32 7.01 2fpsA1 THR 82 H 0.19 0.64 -0.06 -0.55 8.28 8.50 2fpsA1 THR 82 HA 0.08 0.15 0.32 -0.75 4.39 4.18 2fpsA1 THR 82 HB 0.07 0.02 0.15 -0.04 4.32 4.52 2fpsA1 THR 82 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 2fpsA1 SER 83 H 0.03 0.69 -0.07 -0.55 8.46 8.57 2fpsA1 SER 83 HA 0.01 -0.01 0.40 -0.75 4.49 4.14 2fpsA1 SER 83 HB2 -0.02 -0.09 0.10 -0.04 3.95 3.90 2fpsA1 SER 83 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 2fpsA1 GLN 84 H 0.03 0.41 -0.43 -0.55 8.47 7.93 2fpsA1 GLN 84 HA -0.01 0.09 0.63 -0.75 4.36 4.31 2fpsA1 GLN 84 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 2fpsA1 GLN 84 HB3 -0.01 -0.10 0.13 -0.04 2.02 1.99 2fpsA1 GLN 84 HG2 -0.08 0.36 0.06 -0.04 2.40 2.70 2fpsA1 GLN 84 HG3 -0.09 -0.15 -0.01 -0.04 2.39 2.10 2fpsA1 GLN 84 HE21 -0.05 -0.01 -0.15 -0.04 6.97 6.72 2fpsA1 GLN 84 HE22 -0.06 0.04 -0.12 -0.04 7.69 7.51 2fpsA1 GLY 85 H 0.02 0.45 -0.30 -0.55 8.43 8.06 2fpsA1 GLY 85 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 2fpsA1 GLY 85 HA3 -0.01 0.08 0.64 -0.51 4.01 4.21 2fpsA1 VAL 86 H 0.05 0.51 -0.06 -0.55 8.24 8.18 2fpsA1 VAL 86 HA -0.15 0.14 0.66 -0.75 4.13 4.03 2fpsA1 VAL 86 HB 0.14 -0.10 0.01 -0.04 2.12 2.14 2fpsA1 VAL 86 HG13 -0.65 -0.01 -0.23 -0.04 0.97 0.04 2fpsA1 VAL 86 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.82 2fpsA1 GLN 87 H -0.24 0.25 0.13 -0.55 8.47 8.06 2fpsA1 GLN 87 HA -0.07 0.14 0.94 -0.75 4.36 4.62 2fpsA1 GLN 87 HB2 -0.08 -0.00 0.02 -0.04 2.15 2.05 2fpsA1 GLN 87 HB3 -0.02 0.02 -0.07 -0.04 2.02 1.91 2fpsA1 GLN 87 HG2 -0.05 0.01 -0.51 -0.04 2.40 1.81 2fpsA1 GLN 87 HG3 -0.03 0.02 -0.09 -0.04 2.39 2.25 2fpsA1 GLN 87 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.85 2fpsA1 GLN 87 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.58 2fpsA1 PHE 88 H 0.13 0.18 0.07 -0.55 8.34 8.18 2fpsA1 PHE 88 HA -0.04 0.24 0.86 -0.75 4.62 4.92 2fpsA1 PHE 88 HB2 -0.01 -0.04 0.02 -0.04 3.15 3.08 2fpsA1 PHE 88 HB3 -0.01 0.07 -0.06 -0.04 3.06 3.02 2fpsA1 PHE 88 HD2 -0.10 -0.01 -0.24 -0.04 7.28 6.88 2fpsA1 PHE 88 HE2 -0.58 0.01 -0.16 -0.04 7.38 6.61 2fpsA1 PHE 88 HZ -0.87 -0.01 -0.12 -0.04 7.32 6.27 2fpsA1 ASP 89 H 0.12 0.71 0.34 -0.55 8.40 9.02 2fpsA1 ASP 89 HA 0.10 0.04 0.45 -0.75 4.63 4.48 2fpsA1 ASP 89 HB2 0.20 0.03 0.16 -0.04 2.71 3.06 2fpsA1 ASP 89 HB3 0.19 -0.02 0.01 -0.04 2.70 2.83 2fpsA1 GLU 90 H 0.17 0.20 0.11 -0.55 8.60 8.53 2fpsA1 GLU 90 HA 0.12 0.17 0.55 -0.75 4.29 4.38 2fpsA1 GLU 90 HB2 0.19 -0.04 -0.02 -0.04 2.09 2.18 2fpsA1 GLU 90 HB3 0.13 -0.00 -0.06 -0.04 1.99 2.01 2fpsA1 GLU 90 HG2 0.11 0.06 0.05 -0.04 2.34 2.51 2fpsA1 GLU 90 HG3 0.17 -0.00 -0.36 -0.04 2.34 2.11 2fpsA1 VAL 91 H 0.08 0.25 0.09 -0.55 8.24 8.12 2fpsA1 VAL 91 HA 0.01 0.14 0.88 -0.75 4.13 4.40 2fpsA1 VAL 91 HB 0.09 0.00 0.14 -0.04 2.12 2.31 2fpsA1 VAL 91 HG13 0.08 -0.02 -0.21 -0.04 0.97 0.78 2fpsA1 VAL 91 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2fpsA1 LEU 92 H 0.03 0.88 0.21 -0.55 8.37 8.94 2fpsA1 LEU 92 HA 0.03 0.10 0.69 -0.75 4.35 4.41 2fpsA1 LEU 92 HB2 0.05 0.03 0.22 -0.04 1.64 1.90 2fpsA1 LEU 92 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 2fpsA1 LEU 92 HG 0.10 -0.05 -0.20 -0.04 1.64 1.45 2fpsA1 LEU 92 HD13 0.14 0.01 -0.18 -0.04 0.93 0.85 2fpsA1 LEU 92 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 2fpsA1 ILE 93 H -0.03 0.26 0.20 -0.55 8.25 8.13 2fpsA1 ILE 93 HA -0.05 0.33 1.08 -0.75 4.18 4.79 2fpsA1 ILE 93 HB -0.15 0.00 0.06 -0.04 1.89 1.76 2fpsA1 ILE 93 HG12 -0.07 0.00 -0.23 -0.04 1.49 1.14 2fpsA1 ILE 93 HG13 -0.06 0.00 -0.46 -0.04 1.21 0.65 2fpsA1 ILE 93 HG23 -0.26 -0.03 -0.27 -0.04 0.93 0.33 2fpsA1 ILE 93 HD13 -0.27 -0.00 -0.11 -0.04 0.88 0.46 2fpsA1 CYS 94 H -0.04 0.60 0.33 -0.55 8.50 8.84 2fpsA1 CYS 94 HA -0.07 0.19 0.82 -0.75 4.58 4.76 2fpsA1 CYS 94 HB2 0.03 0.17 -0.16 -0.04 2.97 2.97 2fpsA1 CYS 94 HB3 -0.00 -0.02 0.20 -0.04 2.97 3.11 2fpsA1 PRO 95 HA -0.19 0.26 0.68 -0.51 4.44 4.68 2fpsA1 PRO 95 HB2 -0.27 0.18 0.15 -0.04 2.28 2.30 2fpsA1 PRO 95 HB3 -0.29 0.03 0.06 -0.04 2.02 1.78 2fpsA1 PRO 95 HG2 -0.66 -0.00 -0.01 -0.04 2.03 1.32 2fpsA1 PRO 95 HG3 -0.30 0.08 0.04 -0.04 2.03 1.82 2fpsA1 PRO 95 HD2 -0.81 -0.01 0.17 -0.04 3.68 2.98 2fpsA1 PRO 95 HD3 -0.25 0.34 0.17 -0.04 3.65 3.87 2fpsA1 HIS 96 H -0.18 0.01 -0.31 -0.55 8.41 7.39 2fpsA1 HIS 96 HA -0.02 0.12 0.35 -0.75 4.63 4.33 2fpsA1 HIS 96 HB2 -0.02 -0.05 -0.04 -0.04 3.26 3.12 2fpsA1 HIS 96 HB3 -0.02 0.07 0.06 -0.04 3.20 3.28 2fpsA1 HIS 96 HD2 -0.02 0.05 -0.03 -0.04 6.97 6.93 2fpsA1 HIS 96 HE1 -0.03 0.04 0.03 -0.04 7.75 7.75 2fpsA1 LEU 97 H 0.09 0.14 0.19 -0.55 8.37 8.25 2fpsA1 LEU 97 HA 0.03 0.19 0.71 -0.75 4.35 4.53 2fpsA1 LEU 97 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 2fpsA1 LEU 97 HB3 0.02 0.00 0.10 -0.04 1.64 1.72 2fpsA1 LEU 97 HG 0.04 -0.04 0.09 -0.04 1.64 1.70 2fpsA1 LEU 97 HD13 0.02 0.02 0.01 -0.04 0.93 0.95 2fpsA1 LEU 97 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 2fpsA1 PRO 98 HA 0.00 0.09 0.52 -0.51 4.44 4.54 2fpsA1 PRO 98 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2fpsA1 PRO 98 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 2fpsA1 PRO 98 HG2 -0.03 0.08 0.08 -0.04 2.03 2.13 2fpsA1 PRO 98 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2fpsA1 PRO 98 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 2fpsA1 PRO 98 HD3 0.01 0.17 0.22 -0.04 3.65 4.00 2fpsA1 ALA 99 H 0.00 0.09 -0.23 -0.55 8.40 7.72 2fpsA1 ALA 99 HA -0.01 0.15 0.38 -0.75 4.34 4.11 2fpsA1 ALA 99 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2fpsA1 ASP 100 H 0.00 0.19 -0.50 -0.55 8.40 7.55 2fpsA1 ASP 100 HA -0.02 0.12 0.53 -0.75 4.63 4.50 2fpsA1 ASP 100 HB2 -0.01 0.11 0.04 -0.04 2.71 2.82 2fpsA1 ASP 100 HB3 -0.09 0.00 -0.02 -0.04 2.70 2.55 2fpsA1 GLU 101 H -0.03 0.29 -0.30 -0.55 8.60 8.02 2fpsA1 GLU 101 HA -0.04 0.03 0.32 -0.75 4.29 3.85 2fpsA1 GLU 101 HB2 -0.04 0.10 -0.11 -0.04 2.09 2.00 2fpsA1 GLU 101 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 2fpsA1 GLU 101 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 2fpsA1 GLU 101 HG3 -0.02 0.02 -0.19 -0.04 2.34 2.11 2fpsA1 CYS 102 H -0.10 -0.03 -0.12 -0.55 8.50 7.70 2fpsA1 CYS 102 HA -0.18 0.21 0.45 -0.75 4.58 4.31 2fpsA1 CYS 102 HB2 -0.45 -0.04 0.13 -0.04 2.97 2.56 2fpsA1 CYS 102 HB3 -0.69 0.06 0.01 -0.04 2.97 2.31 2fpsA1 ASP 103 H -0.10 0.15 0.13 -0.55 8.40 8.03 2fpsA1 ASP 103 HA -0.04 0.23 0.64 -0.75 4.63 4.71 2fpsA1 ASP 103 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 2fpsA1 ASP 103 HB3 -0.02 0.00 0.09 -0.04 2.70 2.73 2fpsA1 CYS 104 H -0.00 -0.03 -0.26 -0.55 8.50 7.67 2fpsA1 CYS 104 HA 0.01 0.23 0.78 -0.75 4.58 4.85 2fpsA1 CYS 104 HB2 0.04 0.03 0.01 -0.04 2.97 3.01 2fpsA1 CYS 104 HB3 0.04 0.05 -0.13 -0.04 2.97 2.89 2fpsA1 ARG 105 H 0.03 0.07 -0.20 -0.55 8.46 7.80 2fpsA1 ARG 105 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 2fpsA1 ARG 105 HB2 0.05 -0.10 -0.01 -0.04 1.90 1.80 2fpsA1 ARG 105 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 2fpsA1 ARG 105 HG2 0.00 0.34 -0.18 -0.04 1.67 1.80 2fpsA1 ARG 105 HG3 0.01 -0.08 0.00 -0.04 1.67 1.57 2fpsA1 ARG 105 HD2 0.02 -0.03 -0.15 -0.04 3.22 3.02 2fpsA1 ARG 105 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2fpsA1 LYS 106 H 0.01 0.04 0.14 -0.55 8.42 8.05 2fpsA1 LYS 106 HA -0.01 0.22 0.40 -0.75 4.32 4.17 2fpsA1 LYS 106 HB2 0.00 -0.11 -0.02 -0.04 1.87 1.70 2fpsA1 LYS 106 HB3 -0.00 0.09 -0.07 -0.04 1.79 1.76 2fpsA1 LYS 106 HG2 -0.01 0.14 -0.07 -0.04 1.46 1.48 2fpsA1 LYS 106 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.26 2fpsA1 LYS 106 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2fpsA1 LYS 106 HD3 0.02 0.08 -0.16 -0.04 1.68 1.57 2fpsA1 LYS 106 HE2 0.02 -0.05 -0.32 -0.04 2.99 2.61 2fpsA1 LYS 106 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.85 2fpsA1 PRO 107 HA -0.02 0.04 0.25 -0.51 4.44 4.21 2fpsA1 PRO 107 HB2 -0.02 0.08 -0.17 -0.04 2.28 2.13 2fpsA1 PRO 107 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 2fpsA1 PRO 107 HG2 -0.02 0.06 -0.08 -0.04 2.03 1.95 2fpsA1 PRO 107 HG3 -0.01 -0.03 0.03 -0.04 2.03 1.97 2fpsA1 PRO 107 HD2 -0.01 0.11 0.02 -0.04 3.68 3.75 2fpsA1 PRO 107 HD3 -0.01 0.02 0.38 -0.04 3.65 4.00 2fpsA1 LYS 108 H -0.01 0.50 0.08 -0.55 8.42 8.44 2fpsA1 LYS 108 HA -0.02 0.10 0.56 -0.75 4.32 4.21 2fpsA1 LYS 108 HB2 -0.01 0.02 -0.28 -0.04 1.87 1.56 2fpsA1 LYS 108 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 2fpsA1 LYS 108 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 2fpsA1 LYS 108 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 2fpsA1 LYS 108 HD2 -0.02 -0.07 -0.17 -0.04 1.69 1.40 2fpsA1 LYS 108 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 2fpsA1 LYS 108 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2fpsA1 LYS 108 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.84 2fpsA1 VAL 109 H -0.03 0.15 0.12 -0.55 8.24 7.93 2fpsA1 VAL 109 HA -0.06 0.15 0.21 -0.75 4.13 3.67 2fpsA1 VAL 109 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 2fpsA1 VAL 109 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 2fpsA1 VAL 109 HG23 -0.07 0.09 -0.21 -0.04 0.95 0.72 2fpsA1 LYS 110 H -0.01 0.19 -0.22 -0.55 8.42 7.82 2fpsA1 LYS 110 HA -0.01 0.07 0.15 -0.75 4.32 3.79 2fpsA1 LYS 110 HB2 -0.01 0.11 0.05 -0.04 1.87 1.98 2fpsA1 LYS 110 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.63 2fpsA1 LYS 110 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 2fpsA1 LYS 110 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2fpsA1 LYS 110 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.55 2fpsA1 LYS 110 HD3 0.02 -0.08 -0.24 -0.04 1.68 1.33 2fpsA1 LYS 110 HE2 0.02 0.03 -0.49 -0.04 2.99 2.51 2fpsA1 LYS 110 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 2fpsA1 LEU 111 H 0.00 0.21 -0.16 -0.55 8.37 7.87 2fpsA1 LEU 111 HA 0.03 0.05 0.37 -0.75 4.35 4.05 2fpsA1 LEU 111 HB2 0.01 0.06 -0.07 -0.04 1.64 1.60 2fpsA1 LEU 111 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2fpsA1 LEU 111 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 2fpsA1 LEU 111 HD13 0.01 -0.03 -0.33 -0.04 0.93 0.53 2fpsA1 LEU 111 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2fpsA1 VAL 112 H -0.00 0.34 -0.63 -0.55 8.24 7.39 2fpsA1 VAL 112 HA 0.20 0.16 0.74 -0.75 4.13 4.48 2fpsA1 VAL 112 HB -0.15 0.12 -0.07 -0.04 2.12 1.98 2fpsA1 VAL 112 HG13 -0.38 0.00 -0.02 -0.04 0.97 0.53 2fpsA1 VAL 112 HG23 -0.15 -0.03 -0.26 -0.04 0.95 0.48 2fpsA1 GLU 113 H 0.03 0.40 -0.17 -0.55 8.60 8.31 2fpsA1 GLU 113 HA 0.00 0.08 0.28 -0.75 4.29 3.89 2fpsA1 GLU 113 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 2fpsA1 GLU 113 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.93 2fpsA1 GLU 113 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2fpsA1 GLU 113 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2fpsA1 ARG 114 H 0.00 0.11 -0.21 -0.55 8.46 7.81 2fpsA1 ARG 114 HA -0.07 0.03 0.27 -0.75 4.34 3.82 2fpsA1 ARG 114 HB2 -0.08 -0.03 0.06 -0.04 1.90 1.80 2fpsA1 ARG 114 HB3 -0.13 -0.01 0.01 -0.04 1.80 1.63 2fpsA1 ARG 114 HG2 -0.24 0.05 -0.07 -0.04 1.67 1.37 2fpsA1 ARG 114 HG3 -0.17 -0.04 -0.03 -0.04 1.67 1.39 2fpsA1 ARG 114 HD2 -0.60 -0.03 -0.09 -0.04 3.22 2.45 2fpsA1 ARG 114 HD3 -1.29 0.08 -0.33 -0.04 3.22 1.64 2fpsA1 TYR 115 H 0.14 0.27 -0.38 -0.55 8.29 7.77 2fpsA1 TYR 115 HA -0.02 0.07 0.52 -0.75 4.56 4.37 2fpsA1 TYR 115 HB2 -0.08 0.11 0.01 -0.04 3.06 3.06 2fpsA1 TYR 115 HB3 0.06 0.01 0.02 -0.04 2.98 3.04 2fpsA1 TYR 115 HD2 -0.36 0.04 -0.02 -0.04 7.15 6.77 2fpsA1 TYR 115 HE2 -0.26 -0.00 -0.07 -0.04 6.85 6.47 2fpsA1 LEU 116 H 0.04 0.58 -0.21 -0.55 8.37 8.24 2fpsA1 LEU 116 HA 0.03 0.17 0.39 -0.75 4.35 4.19 2fpsA1 LEU 116 HB2 -0.00 0.08 0.17 -0.04 1.64 1.85 2fpsA1 LEU 116 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.62 2fpsA1 LEU 116 HG -0.04 0.05 -0.13 -0.04 1.64 1.48 2fpsA1 LEU 116 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.78 2fpsA1 LEU 116 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 2fpsA1 MET 121 HA 0.24 -0.21 0.28 -0.75 4.52 4.07 2fpsA1 MET 121 HB2 0.46 0.07 -0.01 -0.04 2.15 2.62 2fpsA1 MET 121 HB3 0.50 -0.07 0.08 -0.04 2.03 2.50 2fpsA1 MET 121 HG2 0.23 0.32 0.03 -0.04 2.63 3.17 2fpsA1 MET 121 HG3 0.18 -0.08 -0.20 -0.04 2.56 2.42 2fpsA1 MET 121 HE3 0.05 -0.01 -0.23 -0.04 2.10 1.87 2fpsA1 ASP 122 H 0.13 0.54 -0.12 -0.55 8.40 8.40 2fpsA1 ASP 122 HA 0.06 0.07 0.55 -0.75 4.63 4.56 2fpsA1 ASP 122 HB2 0.03 0.23 -0.32 -0.04 2.71 2.61 2fpsA1 ASP 122 HB3 0.04 -0.00 -0.17 -0.04 2.70 2.52 2fpsA1 ARG 123 H 0.07 0.53 0.14 -0.55 8.46 8.64 2fpsA1 ARG 123 HA 0.07 0.03 0.29 -0.75 4.34 3.98 2fpsA1 ARG 123 HB2 0.03 -0.09 0.12 -0.04 1.90 1.92 2fpsA1 ARG 123 HB3 0.02 0.15 0.03 -0.04 1.80 1.96 2fpsA1 ARG 123 HG2 0.07 -0.02 -0.07 -0.04 1.67 1.61 2fpsA1 ARG 123 HG3 0.06 0.15 0.09 -0.04 1.67 1.93 2fpsA1 ARG 123 HD2 0.02 -0.10 0.05 -0.04 3.22 3.15 2fpsA1 ARG 123 HD3 0.01 0.10 0.02 -0.04 3.22 3.30 2fpsA1 ALA 124 H 0.02 0.05 -0.31 -0.55 8.40 7.62 2fpsA1 ALA 124 HA -0.03 0.12 0.51 -0.75 4.34 4.18 2fpsA1 ALA 124 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2fpsA1 ASN 125 H 0.04 0.48 -0.18 -0.55 8.53 8.32 2fpsA1 ASN 125 HA 0.11 0.19 0.92 -0.75 4.76 5.22 2fpsA1 ASN 125 HB2 0.05 0.02 0.06 -0.04 2.88 2.97 2fpsA1 ASN 125 HB3 0.14 0.02 0.17 -0.04 2.79 3.08 2fpsA1 ASN 125 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 2fpsA1 ASN 125 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 2fpsA1 SER 126 H -0.01 0.20 -0.16 -0.55 8.46 7.95 2fpsA1 SER 126 HA 0.34 0.29 1.00 -0.75 4.49 5.37 2fpsA1 SER 126 HB2 0.16 0.03 -0.03 -0.04 3.95 4.07 2fpsA1 SER 126 HB3 0.35 -0.04 0.01 -0.04 3.93 4.21 2fpsA1 TYR 127 H 0.38 0.54 0.33 -0.55 8.29 8.99 2fpsA1 TYR 127 HA 0.12 0.35 0.95 -0.75 4.56 5.23 2fpsA1 TYR 127 HB2 0.06 -0.06 -0.07 -0.04 3.06 2.95 2fpsA1 TYR 127 HB3 0.05 -0.04 -0.25 -0.04 2.98 2.71 2fpsA1 TYR 127 HD2 0.09 -0.01 -0.33 -0.04 7.15 6.87 2fpsA1 TYR 127 HE2 0.13 0.05 -0.15 -0.04 6.85 6.83 2fpsA1 VAL 128 H 0.17 0.75 0.35 -0.55 8.24 8.96 2fpsA1 VAL 128 HA 0.24 0.25 0.94 -0.75 4.13 4.81 2fpsA1 VAL 128 HB 0.08 -0.03 0.17 -0.04 2.12 2.29 2fpsA1 VAL 128 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 2fpsA1 VAL 128 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.80 2fpsA1 ILE 129 H 0.15 0.78 0.25 -0.55 8.25 8.89 2fpsA1 ILE 129 HA 0.04 0.32 1.11 -0.75 4.18 4.90 2fpsA1 ILE 129 HB 0.14 -0.04 0.08 -0.04 1.89 2.03 2fpsA1 ILE 129 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2fpsA1 ILE 129 HG13 0.10 -0.02 -0.43 -0.04 1.21 0.81 2fpsA1 ILE 129 HG23 -0.24 -0.02 -0.14 -0.04 0.93 0.49 2fpsA1 ILE 129 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.70 2fpsA1 GLY 130 H 0.04 0.70 0.33 -0.55 8.43 8.95 2fpsA1 GLY 130 HA2 0.05 0.08 0.43 -0.51 4.01 4.07 2fpsA1 GLY 130 HA3 0.05 -0.03 0.45 -0.51 4.01 3.98 2fpsA1 ASP 131 H 0.08 0.13 0.11 -0.55 8.40 8.16 2fpsA1 ASP 131 HA 0.08 0.38 0.66 -0.75 4.63 5.00 2fpsA1 ASP 131 HB2 0.11 0.01 0.17 -0.04 2.71 2.97 2fpsA1 ASP 131 HB3 0.25 0.10 -0.01 -0.04 2.70 3.00 2fpsA1 ARG 132 H 0.04 0.00 -0.09 -0.55 8.46 7.86 2fpsA1 ARG 132 HA 0.02 0.32 1.01 -0.75 4.34 4.94 2fpsA1 ARG 132 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 2fpsA1 ARG 132 HB3 0.00 -0.11 0.08 -0.04 1.80 1.73 2fpsA1 ARG 132 HG2 0.01 0.09 0.00 -0.04 1.67 1.74 2fpsA1 ARG 132 HG3 0.04 -0.01 -0.16 -0.04 1.67 1.50 2fpsA1 ARG 132 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2fpsA1 ARG 132 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2fpsA1 ALA 133 H 0.00 0.25 0.16 -0.55 8.40 8.27 2fpsA1 ALA 133 HA 0.00 0.12 0.45 -0.75 4.34 4.16 2fpsA1 ALA 133 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 2fpsA1 THR 134 H -0.00 0.07 -0.30 -0.55 8.28 7.50 2fpsA1 THR 134 HA -0.01 0.14 0.48 -0.75 4.39 4.25 2fpsA1 THR 134 HB -0.01 0.05 -0.17 -0.04 4.32 4.15 2fpsA1 THR 134 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2fpsA1 ASP 135 H 0.01 0.44 -0.31 -0.55 8.40 8.00 2fpsA1 ASP 135 HA 0.02 0.10 0.50 -0.75 4.63 4.49 2fpsA1 ASP 135 HB2 0.03 0.16 -0.05 -0.04 2.71 2.82 2fpsA1 ASP 135 HB3 0.04 0.07 -0.15 -0.04 2.70 2.63 2fpsA1 ILE 136 H 0.01 0.25 -0.18 -0.55 8.25 7.78 2fpsA1 ILE 136 HA 0.02 0.08 0.41 -0.75 4.18 3.93 2fpsA1 ILE 136 HB 0.01 0.06 0.13 -0.04 1.89 2.04 2fpsA1 ILE 136 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 2fpsA1 ILE 136 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 2fpsA1 ILE 136 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2fpsA1 ILE 136 HD13 0.03 0.01 -0.38 -0.04 0.88 0.50 2fpsA1 GLN 137 H -0.00 0.48 -0.15 -0.55 8.47 8.25 2fpsA1 GLN 137 HA -0.01 0.05 0.44 -0.75 4.36 4.09 2fpsA1 GLN 137 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2fpsA1 GLN 137 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2fpsA1 GLN 137 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.29 2fpsA1 GLN 137 HG3 -0.01 0.04 -0.11 -0.04 2.39 2.26 2fpsA1 GLN 137 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2fpsA1 GLN 137 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2fpsA1 LEU 138 H -0.01 0.39 -0.30 -0.55 8.37 7.90 2fpsA1 LEU 138 HA -0.04 0.17 0.52 -0.75 4.35 4.25 2fpsA1 LEU 138 HB2 -0.02 -0.08 0.11 -0.04 1.64 1.61 2fpsA1 LEU 138 HB3 -0.01 0.13 0.11 -0.04 1.64 1.82 2fpsA1 LEU 138 HG -0.10 0.04 -0.28 -0.04 1.64 1.26 2fpsA1 LEU 138 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.59 2fpsA1 LEU 138 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.67 2fpsA1 ALA 139 H -0.00 0.37 -0.28 -0.55 8.40 7.94 2fpsA1 ALA 139 HA -0.03 0.01 0.27 -0.75 4.34 3.83 2fpsA1 ALA 139 HB3 0.02 0.06 -0.16 -0.04 1.41 1.29 2fpsA1 GLU 140 H -0.01 0.33 -0.22 -0.55 8.60 8.15 2fpsA1 GLU 140 HA -0.02 0.11 0.49 -0.75 4.29 4.11 2fpsA1 GLU 140 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 2fpsA1 GLU 140 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 2fpsA1 GLU 140 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.14 2fpsA1 GLU 140 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2fpsA1 ASN 141 H -0.03 0.64 -0.02 -0.55 8.53 8.58 2fpsA1 ASN 141 HA -0.03 -0.02 0.39 -0.75 4.76 4.35 2fpsA1 ASN 141 HB2 -0.04 0.14 0.12 -0.04 2.88 3.05 2fpsA1 ASN 141 HB3 -0.03 -0.12 0.05 -0.04 2.79 2.64 2fpsA1 ASN 141 HD21 -0.02 -0.18 -0.12 -0.04 7.03 6.67 2fpsA1 ASN 141 HD22 -0.03 0.61 -0.00 -0.04 7.74 8.27 2fpsA1 MET 142 H -0.06 0.30 -0.58 -0.55 8.47 7.59 2fpsA1 MET 142 HA -0.07 0.06 0.60 -0.75 4.52 4.35 2fpsA1 MET 142 HB2 -0.11 0.02 -0.01 -0.04 2.15 2.01 2fpsA1 MET 142 HB3 -0.15 -0.02 -0.05 -0.04 2.03 1.76 2fpsA1 MET 142 HG2 -0.19 -0.06 -0.11 -0.04 2.63 2.23 2fpsA1 MET 142 HG3 -0.14 0.14 -0.10 -0.04 2.56 2.42 2fpsA1 MET 142 HE3 -1.16 0.00 -0.16 -0.04 2.10 0.74 2fpsA1 GLY 143 H -0.03 0.33 -0.24 -0.55 8.43 7.94 2fpsA1 GLY 143 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2fpsA1 GLY 143 HA3 -0.02 0.02 0.49 -0.51 4.01 4.00 2fpsA1 ILE 144 H -0.03 0.42 0.01 -0.55 8.25 8.10 2fpsA1 ILE 144 HA -0.04 0.28 0.89 -0.75 4.18 4.55 2fpsA1 ILE 144 HB -0.02 0.14 -0.00 -0.04 1.89 1.96 2fpsA1 ILE 144 HG12 -0.03 -0.03 -0.14 -0.04 1.49 1.25 2fpsA1 ILE 144 HG13 0.01 0.11 -0.31 -0.04 1.21 0.99 2fpsA1 ILE 144 HG23 0.04 0.01 -0.29 -0.04 0.93 0.64 2fpsA1 ILE 144 HD13 0.13 -0.04 -0.38 -0.04 0.88 0.55 2fpsA1 ASN 145 H -0.22 0.53 0.22 -0.55 8.53 8.52 2fpsA1 ASN 145 HA -0.07 0.05 0.65 -0.75 4.76 4.64 2fpsA1 ASN 145 HB2 -0.99 0.04 0.03 -0.04 2.88 1.91 2fpsA1 ASN 145 HB3 -0.11 -0.07 0.06 -0.04 2.79 2.62 2fpsA1 ASN 145 HD21 -0.26 0.14 -0.07 -0.04 7.03 6.80 2fpsA1 ASN 145 HD22 -0.67 0.55 0.07 -0.04 7.74 7.65 2fpsA1 GLY 146 H 0.04 0.21 0.20 -0.55 8.43 8.33 2fpsA1 GLY 146 HA2 0.11 0.23 1.03 -0.51 4.01 4.87 2fpsA1 GLY 146 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 2fpsA1 LEU 147 H 0.11 0.82 0.31 -0.55 8.37 9.06 2fpsA1 LEU 147 HA 0.03 0.14 0.82 -0.75 4.35 4.59 2fpsA1 LEU 147 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 2fpsA1 LEU 147 HB3 -0.07 -0.02 -0.11 -0.04 1.64 1.39 2fpsA1 LEU 147 HG 0.14 0.03 -0.25 -0.04 1.64 1.51 2fpsA1 LEU 147 HD13 -0.30 0.01 -0.14 -0.04 0.93 0.46 2fpsA1 LEU 147 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 2fpsA1 ARG 148 H -0.02 0.19 0.01 -0.55 8.46 8.10 2fpsA1 ARG 148 HA 0.01 0.31 0.73 -0.75 4.34 4.64 2fpsA1 ARG 148 HB2 -0.00 -0.05 -0.02 -0.04 1.90 1.79 2fpsA1 ARG 148 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.86 2fpsA1 ARG 148 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.50 2fpsA1 ARG 148 HG3 -0.01 0.19 -0.14 -0.04 1.67 1.66 2fpsA1 ARG 148 HD2 0.01 0.01 -0.33 -0.04 3.22 2.87 2fpsA1 ARG 148 HD3 -0.00 -0.05 -0.14 -0.04 3.22 2.99 2fpsA1 TYR 149 H 0.05 0.26 0.04 -0.55 8.29 8.10 2fpsA1 TYR 149 HA -0.24 0.25 0.44 -0.75 4.56 4.25 2fpsA1 TYR 149 HB2 -0.32 0.01 -0.08 -0.04 3.06 2.63 2fpsA1 TYR 149 HB3 -0.12 -0.16 -0.24 -0.04 2.98 2.42 2fpsA1 TYR 149 HD2 -0.51 0.03 -0.12 -0.04 7.15 6.51 2fpsA1 TYR 149 HE2 -0.39 -0.12 -0.04 -0.04 6.85 6.26 2fpsA1 ASP 150 H -0.85 0.72 0.15 -0.55 8.40 7.88 2fpsA1 ASP 150 HA -0.29 0.12 0.61 -0.75 4.63 4.31 2fpsA1 ASP 150 HB2 -0.16 0.25 -0.10 -0.04 2.71 2.65 2fpsA1 ASP 150 HB3 -0.23 -0.17 0.11 -0.04 2.70 2.37 2fpsA1 ARG 151 H -0.25 0.24 0.08 -0.55 8.46 7.98 2fpsA1 ARG 151 HA -0.26 0.05 0.36 -0.75 4.34 3.74 2fpsA1 ARG 151 HB2 0.12 0.05 0.12 -0.04 1.90 2.14 2fpsA1 ARG 151 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.79 2fpsA1 ARG 151 HG2 0.05 0.03 -0.12 -0.04 1.67 1.58 2fpsA1 ARG 151 HG3 0.16 0.00 0.09 -0.04 1.67 1.88 2fpsA1 ARG 151 HD2 0.06 -0.00 -0.03 -0.04 3.22 3.20 2fpsA1 ARG 151 HD3 0.08 0.01 0.00 -0.04 3.22 3.28 2fpsA1 GLU 152 H -0.12 0.01 -0.26 -0.55 8.60 7.68 2fpsA1 GLU 152 HA -0.05 0.21 0.78 -0.75 4.29 4.48 2fpsA1 GLU 152 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 2fpsA1 GLU 152 HB3 -0.04 0.06 -0.08 -0.04 1.99 1.89 2fpsA1 GLU 152 HG2 -0.02 0.01 0.00 -0.04 2.34 2.30 2fpsA1 GLU 152 HG3 -0.02 0.04 0.04 -0.04 2.34 2.37 2fpsA1 THR 153 H -0.16 -0.04 -0.14 -0.55 8.28 7.40 2fpsA1 THR 153 HA -0.07 0.28 0.84 -0.75 4.39 4.68 2fpsA1 THR 153 HB -0.06 0.04 0.06 -0.04 4.32 4.32 2fpsA1 THR 153 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 2fpsA1 LEU 154 H -0.26 0.38 -0.05 -0.55 8.37 7.90 2fpsA1 LEU 154 HA -0.14 0.09 0.49 -0.75 4.35 4.03 2fpsA1 LEU 154 HB2 -0.12 0.08 -0.07 -0.04 1.64 1.49 2fpsA1 LEU 154 HB3 -0.20 0.07 0.19 -0.04 1.64 1.66 2fpsA1 LEU 154 HG -0.16 -0.06 -0.11 -0.04 1.64 1.26 2fpsA1 LEU 154 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.75 2fpsA1 LEU 154 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.80 2fpsA1 ASN 155 H -0.15 0.09 -0.05 -0.55 8.53 7.87 2fpsA1 ASN 155 HA -0.56 0.15 0.54 -0.75 4.76 4.14 2fpsA1 ASN 155 HB2 0.05 -0.09 0.16 -0.04 2.88 2.96 2fpsA1 ASN 155 HB3 -0.18 0.19 -0.03 -0.04 2.79 2.73 2fpsA1 ASN 155 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 2fpsA1 ASN 155 HD22 -0.04 0.37 -0.01 -0.04 7.74 8.02 2fpsA1 TRP 156 H 0.30 0.24 0.10 -0.55 7.97 8.07 2fpsA1 TRP 156 HA 0.12 0.07 0.23 -0.75 4.62 4.29 2fpsA1 TRP 156 HB2 0.13 0.23 0.05 -0.04 3.23 3.60 2fpsA1 TRP 156 HB3 0.07 0.02 -0.17 -0.04 3.23 3.12 2fpsA1 TRP 156 HD1 0.12 0.03 -0.09 -0.04 7.22 7.24 2fpsA1 TRP 156 HE1 -0.40 0.70 0.15 -0.04 10.20 10.61 2fpsA1 TRP 156 HE3 0.01 -0.07 -0.08 -0.04 7.59 7.41 2fpsA1 TRP 156 HZ2 -0.16 -0.01 -0.19 -0.04 7.44 7.03 2fpsA1 TRP 156 HZ3 -0.07 0.06 -0.15 -0.04 7.13 6.92 2fpsA1 TRP 156 HH2 -0.05 0.01 -0.11 -0.04 7.19 7.00 2fpsA1 PRO 157 HA 0.13 0.10 0.45 -0.51 4.44 4.61 2fpsA1 PRO 157 HB2 0.06 0.04 -0.03 -0.04 2.28 2.31 2fpsA1 PRO 157 HB3 0.07 0.06 0.04 -0.04 2.02 2.16 2fpsA1 PRO 157 HG2 0.10 0.06 0.00 -0.04 2.03 2.15 2fpsA1 PRO 157 HG3 0.13 0.03 0.01 -0.04 2.03 2.17 2fpsA1 PRO 157 HD2 0.13 0.05 -0.04 -0.04 3.68 3.78 2fpsA1 PRO 157 HD3 0.28 0.19 0.10 -0.04 3.65 4.18 2fpsA1 MET 158 H 0.03 0.09 -0.44 -0.55 8.47 7.61 2fpsA1 MET 158 HA 0.01 0.09 0.34 -0.75 4.52 4.20 2fpsA1 MET 158 HB2 -0.06 0.01 0.03 -0.04 2.15 2.08 2fpsA1 MET 158 HB3 -0.04 0.06 -0.03 -0.04 2.03 1.99 2fpsA1 MET 158 HG2 -0.02 0.05 -0.03 -0.04 2.63 2.60 2fpsA1 MET 158 HG3 -0.01 -0.08 -0.06 -0.04 2.56 2.37 2fpsA1 MET 158 HE3 -0.05 0.03 0.04 -0.04 2.10 2.08 2fpsA1 ILE 159 H -0.01 0.49 -0.16 -0.55 8.25 8.02 2fpsA1 ILE 159 HA -0.08 0.05 0.29 -0.75 4.18 3.67 2fpsA1 ILE 159 HB -0.06 0.03 -0.00 -0.04 1.89 1.82 2fpsA1 ILE 159 HG12 -0.19 -0.01 -0.14 -0.04 1.49 1.10 2fpsA1 ILE 159 HG13 -0.19 0.02 -0.19 -0.04 1.21 0.80 2fpsA1 ILE 159 HG23 -0.10 0.01 -0.26 -0.04 0.93 0.53 2fpsA1 ILE 159 HD13 -0.51 -0.02 -0.25 -0.04 0.88 0.06 2fpsA1 GLY 160 H 0.14 0.61 -0.11 -0.55 8.43 8.53 2fpsA1 GLY 160 HA2 0.06 0.06 0.30 -0.51 4.01 3.93 2fpsA1 GLY 160 HA3 0.10 -0.01 0.24 -0.51 4.01 3.83 2fpsA1 GLU 161 H 0.04 0.35 -0.39 -0.55 8.60 8.05 2fpsA1 GLU 161 HA 0.03 0.01 0.30 -0.75 4.29 3.87 2fpsA1 GLU 161 HB2 0.02 0.28 0.21 -0.04 2.09 2.56 2fpsA1 GLU 161 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2fpsA1 GLU 161 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2fpsA1 GLU 161 HG3 0.03 -0.05 0.00 -0.04 2.34 2.27 2fpsA1 GLN 162 H -0.01 0.52 -0.06 -0.55 8.47 8.38 2fpsA1 GLN 162 HA 0.00 -0.01 0.40 -0.75 4.36 4.00 2fpsA1 GLN 162 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 2fpsA1 GLN 162 HB3 -0.07 0.06 0.11 -0.04 2.02 2.07 2fpsA1 GLN 162 HG2 -0.02 0.05 -0.18 -0.04 2.40 2.22 2fpsA1 GLN 162 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.33 2fpsA1 GLN 162 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.78 2fpsA1 GLN 162 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2fpsA1 LEU 163 H -0.05 0.43 -0.35 -0.55 8.37 7.86 2fpsA1 LEU 163 HA 0.01 0.07 0.31 -0.75 4.35 3.99 2fpsA1 LEU 163 HB2 -0.19 0.15 0.03 -0.04 1.64 1.59 2fpsA1 LEU 163 HB3 -0.21 -0.01 0.04 -0.04 1.64 1.42 2fpsA1 LEU 163 HG -0.44 0.05 -0.04 -0.04 1.64 1.17 2fpsA1 LEU 163 HD13 -0.48 -0.01 -0.16 -0.04 0.93 0.24 2fpsA1 LEU 163 HD23 -0.74 -0.03 -0.12 -0.04 0.89 -0.04 2fpsA1 THR 164 H 0.04 0.33 -0.63 -0.55 8.28 7.48 2fpsA1 THR 164 HA 0.11 0.28 0.89 -0.75 4.39 4.91 2fpsA1 THR 164 HB 0.06 -0.06 0.03 -0.04 4.32 4.30 2fpsA1 THR 164 HG23 0.09 0.01 -0.21 -0.04 1.22 1.06