============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 1 0.840 39.978 12.711 61.016 -99.200 -91.000 PHE 18 1.000 46.769 29.163 72.377 -99.200 -91.000 PHE 35 1.000 32.189 20.936 60.077 -99.200 -91.000 PHE 42 1.000 51.839 26.980 69.764 -99.200 -91.000 TRP 43 1.040 51.044 30.240 63.404 -99.200 -91.000 TRP6 43 1.020 52.536 30.610 61.610 -99.200 -91.000 HIS 54 0.900 42.933 36.326 58.879 -99.200 -91.000 TYR 55 0.840 42.114 40.116 61.656 -99.200 -91.000 TYR 58 0.840 39.173 49.245 64.430 -99.200 -91.000 PHE 59 1.000 45.589 46.400 59.912 -99.200 -91.000 PHE 65 1.000 43.421 39.533 71.075 -99.200 -91.000 TYR 76 0.840 38.460 22.876 62.497 -99.200 -91.000 HIS 112 0.900 38.361 34.919 61.030 -99.200 -91.000 TRP 127 1.040 46.300 32.681 58.562 -99.200 -91.000 TRP6 127 1.020 47.308 33.518 60.531 -99.200 -91.000 PHE 128 1.000 47.333 26.148 57.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8pA1 TYR -4 HA -0.00 -0.06 0.18 -0.75 4.56 3.93 2b8pA1 TYR -4 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 2b8pA1 TYR -4 HB3 0.00 -0.00 0.14 -0.04 2.98 3.08 2b8pA1 TYR -4 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 2b8pA1 TYR -4 HE2 0.01 0.11 0.04 -0.04 6.85 6.97 2b8pA1 LYS -3 H 0.06 0.10 0.08 -0.55 8.42 8.11 2b8pA1 LYS -3 HA -0.02 0.05 0.33 -0.75 4.32 3.93 2b8pA1 LYS -3 HB2 -0.04 0.05 -0.01 -0.04 1.87 1.83 2b8pA1 LYS -3 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 2b8pA1 LYS -3 HG2 0.02 -0.05 0.11 -0.04 1.46 1.50 2b8pA1 LYS -3 HG3 -0.06 0.00 0.05 -0.04 1.46 1.41 2b8pA1 LYS -3 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2b8pA1 LYS -3 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2b8pA1 LYS -3 HE2 -0.06 0.07 -0.02 -0.04 2.99 2.94 2b8pA1 LYS -3 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2b8pA1 LYS -2 H -0.17 0.00 -0.16 -0.55 8.42 7.54 2b8pA1 LYS -2 HA -0.18 0.18 0.45 -0.75 4.32 4.01 2b8pA1 LYS -2 HB2 -0.42 -0.12 -0.04 -0.04 1.87 1.26 2b8pA1 LYS -2 HB3 -0.21 0.13 -0.28 -0.04 1.79 1.38 2b8pA1 LYS -2 HG2 -0.40 -0.16 -0.15 -0.04 1.46 0.71 2b8pA1 LYS -2 HG3 -1.07 -0.06 -0.13 -0.04 1.46 0.16 2b8pA1 LYS -2 HD2 -0.12 0.09 -0.07 -0.04 1.69 1.55 2b8pA1 LYS -2 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 2b8pA1 LYS -2 HE2 0.01 -0.11 -0.16 -0.04 2.99 2.69 2b8pA1 LYS -2 HE3 -0.06 0.03 -0.97 -0.04 2.99 1.95 2b8pA1 ALA -1 H -0.21 0.13 -0.30 -0.55 8.40 7.48 2b8pA1 ALA -1 HA -0.05 -0.14 0.27 -0.75 4.34 3.67 2b8pA1 ALA -1 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2b8pA1 GLY 0 H 0.01 0.06 0.00 -0.55 8.43 7.96 2b8pA1 GLY 0 HA2 0.00 0.29 0.78 -0.51 4.01 4.58 2b8pA1 GLY 0 HA3 0.04 -0.35 0.19 -0.51 4.01 3.38 2b8pA1 LEU 1 H 0.04 0.07 -0.22 -0.55 8.37 7.71 2b8pA1 LEU 1 HA 0.02 0.26 0.83 -0.75 4.35 4.70 2b8pA1 LEU 1 HB2 0.02 0.08 0.01 -0.04 1.64 1.71 2b8pA1 LEU 1 HB3 0.03 -0.12 0.15 -0.04 1.64 1.65 2b8pA1 LEU 1 HG 0.02 -0.02 0.24 -0.04 1.64 1.85 2b8pA1 LEU 1 HD13 0.01 0.02 0.07 -0.04 0.93 0.99 2b8pA1 LEU 1 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 2b8pA1 GLN 2 H 0.05 0.26 0.12 -0.55 8.47 8.36 2b8pA1 GLN 2 HA 0.03 0.19 0.79 -0.75 4.36 4.61 2b8pA1 GLN 2 HB2 0.03 -0.07 -0.10 -0.04 2.15 1.98 2b8pA1 GLN 2 HB3 0.04 -0.19 0.10 -0.04 2.02 1.93 2b8pA1 GLN 2 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 2b8pA1 GLN 2 HG3 0.02 0.13 0.17 -0.04 2.39 2.66 2b8pA1 GLN 2 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 2b8pA1 GLN 2 HE22 0.01 0.12 0.07 -0.04 7.69 7.85 2b8pA1 ARG 3 H 0.02 0.20 0.17 -0.55 8.46 8.30 2b8pA1 ARG 3 HA 0.02 0.42 1.07 -0.75 4.34 5.10 2b8pA1 ARG 3 HB2 0.02 -0.03 -0.09 -0.04 1.90 1.76 2b8pA1 ARG 3 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2b8pA1 ARG 3 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 2b8pA1 ARG 3 HG3 0.01 0.03 -0.13 -0.04 1.67 1.53 2b8pA1 ARG 3 HD2 -0.03 -0.02 -0.19 -0.04 3.22 2.95 2b8pA1 ARG 3 HD3 0.01 0.14 -0.12 -0.04 3.22 3.21 2b8pA1 THR 4 H 0.02 0.72 0.30 -0.55 8.28 8.77 2b8pA1 THR 4 HA 0.02 0.15 1.00 -0.75 4.39 4.81 2b8pA1 THR 4 HB -0.04 -0.12 -0.23 -0.04 4.32 3.88 2b8pA1 THR 4 HG23 -0.08 0.05 -0.25 -0.04 1.22 0.90 2b8pA1 LEU 5 H 0.05 0.05 0.22 -0.55 8.37 8.15 2b8pA1 LEU 5 HA 0.09 0.36 1.15 -0.75 4.35 5.20 2b8pA1 LEU 5 HB2 0.18 0.05 -0.09 -0.04 1.64 1.74 2b8pA1 LEU 5 HB3 0.15 -0.12 0.07 -0.04 1.64 1.70 2b8pA1 LEU 5 HG 0.03 0.07 -0.47 -0.04 1.64 1.23 2b8pA1 LEU 5 HD13 0.24 0.04 -0.13 -0.04 0.93 1.05 2b8pA1 LEU 5 HD23 0.08 0.00 -0.23 -0.04 0.89 0.69 2b8pA1 VAL 6 H 0.08 0.75 0.44 -0.55 8.24 8.96 2b8pA1 VAL 6 HA -0.00 0.37 1.21 -0.75 4.13 4.95 2b8pA1 VAL 6 HB 0.25 -0.03 0.10 -0.04 2.12 2.40 2b8pA1 VAL 6 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 2b8pA1 VAL 6 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 2b8pA1 LEU 7 H 0.02 0.65 0.37 -0.55 8.37 8.86 2b8pA1 LEU 7 HA -0.15 0.31 1.14 -0.75 4.35 4.89 2b8pA1 LEU 7 HB2 -0.03 -0.08 0.11 -0.04 1.64 1.60 2b8pA1 LEU 7 HB3 -0.23 0.03 -0.10 -0.04 1.64 1.30 2b8pA1 LEU 7 HG -0.42 -0.05 -0.30 -0.04 1.64 0.83 2b8pA1 LEU 7 HD13 -0.70 0.00 -0.12 -0.04 0.93 0.07 2b8pA1 LEU 7 HD23 -1.51 0.03 -0.06 -0.04 0.89 -0.69 2b8pA1 ILE 8 H 0.04 0.82 0.33 -0.55 8.25 8.89 2b8pA1 ILE 8 HA 0.05 0.19 1.00 -0.75 4.18 4.67 2b8pA1 ILE 8 HB 0.13 -0.07 0.25 -0.04 1.89 2.16 2b8pA1 ILE 8 HG12 0.05 0.04 -0.08 -0.04 1.49 1.45 2b8pA1 ILE 8 HG13 0.08 0.03 -0.12 -0.04 1.21 1.16 2b8pA1 ILE 8 HG23 -0.08 0.02 -0.03 -0.04 0.93 0.79 2b8pA1 ILE 8 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 2b8pA1 LYS 9 H 0.09 0.43 0.11 -0.55 8.42 8.49 2b8pA1 LYS 9 HA 0.03 0.20 0.47 -0.75 4.32 4.27 2b8pA1 LYS 9 HB2 0.19 -0.15 -0.06 -0.04 1.87 1.81 2b8pA1 LYS 9 HB3 0.12 0.01 0.01 -0.04 1.79 1.90 2b8pA1 LYS 9 HG2 0.07 0.05 -0.17 -0.04 1.46 1.36 2b8pA1 LYS 9 HG3 0.11 0.10 -0.27 -0.04 1.46 1.36 2b8pA1 LYS 9 HD2 0.20 -0.14 -0.33 -0.04 1.69 1.38 2b8pA1 LYS 9 HD3 0.38 0.02 -0.10 -0.04 1.68 1.94 2b8pA1 LYS 9 HE2 0.20 -0.00 -0.15 -0.04 2.99 3.00 2b8pA1 LYS 9 HE3 0.20 -0.01 -0.43 -0.04 2.99 2.71 2b8pA1 PRO 10 HA 0.19 0.23 0.44 -0.51 4.44 4.78 2b8pA1 PRO 10 HB2 -0.30 -0.07 0.05 -0.04 2.28 1.93 2b8pA1 PRO 10 HB3 -0.13 -0.09 0.06 -0.04 2.02 1.83 2b8pA1 PRO 10 HG2 -0.53 0.22 -0.02 -0.04 2.03 1.66 2b8pA1 PRO 10 HG3 -0.22 0.35 -0.35 -0.04 2.03 1.77 2b8pA1 PRO 10 HD2 -0.60 -0.01 0.10 -0.04 3.68 3.13 2b8pA1 PRO 10 HD3 -0.19 0.14 0.15 -0.04 3.65 3.72 2b8pA1 ASP 11 H 0.30 0.12 -0.20 -0.55 8.40 8.09 2b8pA1 ASP 11 HA 0.20 0.09 0.44 -0.75 4.63 4.60 2b8pA1 ASP 11 HB2 0.14 0.09 -0.01 -0.04 2.71 2.89 2b8pA1 ASP 11 HB3 0.32 0.02 0.06 -0.04 2.70 3.07 2b8pA1 ALA 12 H 0.16 0.31 -0.30 -0.55 8.40 8.02 2b8pA1 ALA 12 HA 0.03 0.04 0.28 -0.75 4.34 3.94 2b8pA1 ALA 12 HB3 -0.04 0.07 -0.01 -0.04 1.41 1.38 2b8pA1 PHE 13 H 0.32 0.35 -0.26 -0.55 8.34 8.20 2b8pA1 PHE 13 HA 0.06 -0.07 0.46 -0.75 4.62 4.31 2b8pA1 PHE 13 HB2 0.06 0.21 0.18 -0.04 3.15 3.56 2b8pA1 PHE 13 HB3 0.07 -0.01 0.01 -0.04 3.06 3.08 2b8pA1 PHE 13 HD2 0.08 0.05 -0.09 -0.04 7.28 7.28 2b8pA1 PHE 13 HE2 0.14 0.04 -0.16 -0.04 7.38 7.37 2b8pA1 PHE 13 HZ 0.30 -0.03 -0.23 -0.04 7.32 7.32 2b8pA1 GLU 14 H 0.20 0.48 -0.01 -0.55 8.60 8.73 2b8pA1 GLU 14 HA 0.11 0.06 0.48 -0.75 4.29 4.18 2b8pA1 GLU 14 HB2 0.11 -0.01 0.12 -0.04 2.09 2.27 2b8pA1 GLU 14 HB3 0.11 0.02 0.13 -0.04 1.99 2.21 2b8pA1 GLU 14 HG2 0.06 0.02 -0.10 -0.04 2.34 2.28 2b8pA1 GLU 14 HG3 0.07 -0.00 0.12 -0.04 2.34 2.48 2b8pA1 ARG 15 H 0.08 0.56 -0.19 -0.55 8.46 8.36 2b8pA1 ARG 15 HA 0.04 0.16 0.74 -0.75 4.34 4.52 2b8pA1 ARG 15 HB2 0.04 -0.00 0.03 -0.04 1.90 1.93 2b8pA1 ARG 15 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 2b8pA1 ARG 15 HG2 0.03 0.01 -0.02 -0.04 1.67 1.65 2b8pA1 ARG 15 HG3 0.06 -0.05 -0.07 -0.04 1.67 1.56 2b8pA1 ARG 15 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2b8pA1 ARG 15 HD3 0.04 -0.05 -0.08 -0.04 3.22 3.09 2b8pA1 SER 16 H 0.05 0.29 -0.54 -0.55 8.46 7.71 2b8pA1 SER 16 HA -0.00 -0.03 0.37 -0.75 4.49 4.08 2b8pA1 SER 16 HB2 0.01 0.19 -0.08 -0.04 3.95 4.03 2b8pA1 SER 16 HB3 0.01 -0.11 0.21 -0.04 3.93 4.00 2b8pA1 LEU 17 H -0.04 0.69 0.01 -0.55 8.37 8.47 2b8pA1 LEU 17 HA -0.03 0.18 0.87 -0.75 4.35 4.62 2b8pA1 LEU 17 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2b8pA1 LEU 17 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.60 2b8pA1 LEU 17 HG 0.00 0.26 -0.37 -0.04 1.64 1.49 2b8pA1 LEU 17 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2b8pA1 LEU 17 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2b8pA1 VAL 18 H -0.15 0.21 -0.15 -0.55 8.24 7.59 2b8pA1 VAL 18 HA -0.19 0.08 0.29 -0.75 4.13 3.56 2b8pA1 VAL 18 HB -0.21 -0.02 0.03 -0.04 2.12 1.88 2b8pA1 VAL 18 HG13 -0.18 0.01 -0.17 -0.04 0.97 0.59 2b8pA1 VAL 18 HG23 -0.94 0.04 -0.15 -0.04 0.95 -0.14 2b8pA1 ALA 19 H -0.06 0.16 -0.19 -0.55 8.40 7.76 2b8pA1 ALA 19 HA -0.01 0.07 0.35 -0.75 4.34 3.98 2b8pA1 ALA 19 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 2b8pA1 GLU 20 H -0.02 0.11 -0.26 -0.55 8.60 7.88 2b8pA1 GLU 20 HA -0.01 0.04 0.33 -0.75 4.29 3.90 2b8pA1 GLU 20 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2b8pA1 GLU 20 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13 2b8pA1 GLU 20 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 2b8pA1 GLU 20 HG3 -0.01 0.02 -0.27 -0.04 2.34 2.04 2b8pA1 ILE 21 H -0.03 0.61 -0.25 -0.55 8.25 8.03 2b8pA1 ILE 21 HA -0.01 0.03 0.36 -0.75 4.18 3.80 2b8pA1 ILE 21 HB -0.03 0.12 0.14 -0.04 1.89 2.07 2b8pA1 ILE 21 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2b8pA1 ILE 21 HG13 -0.02 0.16 0.03 -0.04 1.21 1.34 2b8pA1 ILE 21 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2b8pA1 ILE 21 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.66 2b8pA1 MET 22 H -0.00 0.62 0.02 -0.55 8.47 8.57 2b8pA1 MET 22 HA 0.06 -0.01 0.39 -0.75 4.52 4.21 2b8pA1 MET 22 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 2b8pA1 MET 22 HB3 0.09 -0.04 -0.01 -0.04 2.03 2.02 2b8pA1 MET 22 HG2 0.14 -0.04 -0.03 -0.04 2.63 2.66 2b8pA1 MET 22 HG3 0.03 0.09 0.03 -0.04 2.56 2.66 2b8pA1 MET 22 HE3 0.09 -0.00 -0.07 -0.04 2.10 2.07 2b8pA1 GLY 23 H 0.01 0.79 -0.32 -0.55 8.43 8.36 2b8pA1 GLY 23 HA2 0.03 -0.03 0.37 -0.51 4.01 3.86 2b8pA1 GLY 23 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 2b8pA1 ARG 24 H -0.00 0.47 -0.13 -0.55 8.46 8.25 2b8pA1 ARG 24 HA -0.00 0.02 0.37 -0.75 4.34 3.98 2b8pA1 ARG 24 HB2 -0.02 0.09 0.09 -0.04 1.90 2.01 2b8pA1 ARG 24 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.75 2b8pA1 ARG 24 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2b8pA1 ARG 24 HG3 -0.01 0.29 0.12 -0.04 1.67 2.03 2b8pA1 ARG 24 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2b8pA1 ARG 24 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2b8pA1 ILE 25 H -0.03 0.32 -0.28 -0.55 8.25 7.71 2b8pA1 ILE 25 HA -0.03 0.06 0.45 -0.75 4.18 3.90 2b8pA1 ILE 25 HB -0.18 0.11 0.06 -0.04 1.89 1.84 2b8pA1 ILE 25 HG12 -0.23 -0.03 -0.06 -0.04 1.49 1.13 2b8pA1 ILE 25 HG13 -0.12 0.14 0.01 -0.04 1.21 1.20 2b8pA1 ILE 25 HG23 -0.84 -0.02 -0.14 -0.04 0.93 -0.11 2b8pA1 ILE 25 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.39 2b8pA1 GLU 26 H 0.03 0.56 -0.07 -0.55 8.60 8.58 2b8pA1 GLU 26 HA 0.10 0.11 0.41 -0.75 4.29 4.14 2b8pA1 GLU 26 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 2b8pA1 GLU 26 HB3 0.05 0.08 0.17 -0.04 1.99 2.26 2b8pA1 GLU 26 HG2 0.05 0.01 -0.20 -0.04 2.34 2.15 2b8pA1 GLU 26 HG3 0.09 -0.01 0.03 -0.04 2.34 2.41 2b8pA1 LYS 27 H 0.02 0.67 -0.16 -0.55 8.42 8.39 2b8pA1 LYS 27 HA -0.00 0.03 0.47 -0.75 4.32 4.06 2b8pA1 LYS 27 HB2 0.00 0.10 0.08 -0.04 1.87 2.01 2b8pA1 LYS 27 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 2b8pA1 LYS 27 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 2b8pA1 LYS 27 HG3 0.01 0.14 0.03 -0.04 1.46 1.60 2b8pA1 LYS 27 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2b8pA1 LYS 27 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2b8pA1 LYS 27 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 2b8pA1 LYS 27 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2b8pA1 LYS 28 H 0.01 0.34 -0.48 -0.55 8.42 7.74 2b8pA1 LYS 28 HA -0.05 0.04 0.51 -0.75 4.32 4.06 2b8pA1 LYS 28 HB2 0.05 0.07 0.11 -0.04 1.87 2.06 2b8pA1 LYS 28 HB3 0.16 0.10 0.09 -0.04 1.79 2.10 2b8pA1 LYS 28 HG2 0.33 -0.07 -0.04 -0.04 1.46 1.64 2b8pA1 LYS 28 HG3 -0.14 -0.02 0.08 -0.04 1.46 1.34 2b8pA1 LYS 28 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 2b8pA1 LYS 28 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2b8pA1 LYS 28 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.00 2b8pA1 LYS 28 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 2b8pA1 ASN 29 H -0.06 0.30 -0.80 -0.55 8.53 7.43 2b8pA1 ASN 29 HA -0.08 0.17 0.29 -0.75 4.76 4.38 2b8pA1 ASN 29 HB2 -0.14 0.01 -0.32 -0.04 2.88 2.39 2b8pA1 ASN 29 HB3 -0.26 0.07 0.22 -0.04 2.79 2.77 2b8pA1 ASN 29 HD21 -0.09 -0.13 0.01 -0.04 7.03 6.77 2b8pA1 ASN 29 HD22 -0.14 0.06 0.05 -0.04 7.74 7.66 2b8pA1 PHE 30 H 0.03 0.30 -0.08 -0.55 8.34 8.04 2b8pA1 PHE 30 HA -0.04 0.21 0.71 -0.75 4.62 4.76 2b8pA1 PHE 30 HB2 -0.11 0.02 -0.08 -0.04 3.15 2.94 2b8pA1 PHE 30 HB3 0.09 -0.07 -0.14 -0.04 3.06 2.90 2b8pA1 PHE 30 HD2 -0.07 0.10 -0.29 -0.04 7.28 6.98 2b8pA1 PHE 30 HE2 -0.05 -0.10 -0.24 -0.04 7.38 6.94 2b8pA1 PHE 30 HZ -0.04 0.01 -0.19 -0.04 7.32 7.06 2b8pA1 LYS 31 H 0.09 0.42 0.17 -0.55 8.42 8.55 2b8pA1 LYS 31 HA -0.01 0.19 0.89 -0.75 4.32 4.64 2b8pA1 LYS 31 HB2 -0.51 0.08 0.03 -0.04 1.87 1.42 2b8pA1 LYS 31 HB3 -0.85 -0.02 -0.02 -0.04 1.79 0.85 2b8pA1 LYS 31 HG2 -0.13 0.14 -0.07 -0.04 1.46 1.37 2b8pA1 LYS 31 HG3 -0.05 -0.11 -0.08 -0.04 1.46 1.19 2b8pA1 LYS 31 HD2 -0.37 0.03 0.01 -0.04 1.69 1.32 2b8pA1 LYS 31 HD3 -0.09 -0.10 0.04 -0.04 1.68 1.49 2b8pA1 LYS 31 HE2 0.03 -0.04 -0.14 -0.04 2.99 2.79 2b8pA1 LYS 31 HE3 0.04 0.06 -0.05 -0.04 2.99 3.01 2b8pA1 ILE 32 H 0.22 0.16 0.14 -0.55 8.25 8.21 2b8pA1 ILE 32 HA -0.20 0.14 0.69 -0.75 4.18 4.05 2b8pA1 ILE 32 HB 0.08 0.00 0.07 -0.04 1.89 2.00 2b8pA1 ILE 32 HG12 -0.22 0.00 -0.10 -0.04 1.49 1.13 2b8pA1 ILE 32 HG13 0.13 -0.01 -0.05 -0.04 1.21 1.23 2b8pA1 ILE 32 HG23 -0.13 0.00 -0.27 -0.04 0.93 0.50 2b8pA1 ILE 32 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.84 2b8pA1 VAL 33 H -0.16 0.58 0.38 -0.55 8.24 8.50 2b8pA1 VAL 33 HA -0.01 0.15 0.81 -0.75 4.13 4.33 2b8pA1 VAL 33 HB -0.12 0.01 0.15 -0.04 2.12 2.12 2b8pA1 VAL 33 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 2b8pA1 VAL 33 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.77 2b8pA1 SER 34 H -0.27 0.17 0.35 -0.55 8.46 8.16 2b8pA1 SER 34 HA -0.17 0.23 0.88 -0.75 4.49 4.67 2b8pA1 SER 34 HB2 -1.18 -0.07 -0.00 -0.04 3.95 2.66 2b8pA1 SER 34 HB3 -0.62 0.08 0.05 -0.04 3.93 3.39 2b8pA1 MET 35 H -0.02 0.35 0.20 -0.55 8.47 8.44 2b8pA1 MET 35 HA 0.13 0.25 0.84 -0.75 4.52 4.98 2b8pA1 MET 35 HB2 -0.04 0.01 -0.16 -0.04 2.15 1.92 2b8pA1 MET 35 HB3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2b8pA1 MET 35 HG2 0.10 -0.03 -0.23 -0.04 2.63 2.43 2b8pA1 MET 35 HG3 0.09 0.07 0.04 -0.04 2.56 2.72 2b8pA1 MET 35 HE3 0.01 -0.00 -0.07 -0.04 2.10 1.99 2b8pA1 LYS 36 H 0.30 0.63 0.32 -0.55 8.42 9.11 2b8pA1 LYS 36 HA -0.00 0.09 0.83 -0.75 4.32 4.49 2b8pA1 LYS 36 HB2 0.34 0.01 -0.25 -0.04 1.87 1.92 2b8pA1 LYS 36 HB3 0.04 -0.06 0.06 -0.04 1.79 1.80 2b8pA1 LYS 36 HG2 -1.03 0.03 -0.02 -0.04 1.46 0.39 2b8pA1 LYS 36 HG3 -0.25 0.02 0.13 -0.04 1.46 1.32 2b8pA1 LYS 36 HD2 -0.24 0.00 0.01 -0.04 1.69 1.42 2b8pA1 LYS 36 HD3 -0.61 -0.04 0.02 -0.04 1.68 1.02 2b8pA1 LYS 36 HE2 0.07 -0.05 0.02 -0.04 2.99 3.00 2b8pA1 LYS 36 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 2b8pA1 PHE 37 H -0.04 0.19 0.20 -0.55 8.34 8.14 2b8pA1 PHE 37 HA 0.08 0.22 1.05 -0.75 4.62 5.21 2b8pA1 PHE 37 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 2b8pA1 PHE 37 HB3 -0.06 -0.02 0.14 -0.04 3.06 3.07 2b8pA1 PHE 37 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.19 2b8pA1 PHE 37 HE2 -0.15 -0.01 -0.11 -0.04 7.38 7.07 2b8pA1 PHE 37 HZ -0.10 0.02 -0.07 -0.04 7.32 7.13 2b8pA1 TRP 38 H -0.36 0.78 0.36 -0.55 7.97 8.20 2b8pA1 TRP 38 HA -0.34 0.17 0.95 -0.75 4.62 4.64 2b8pA1 TRP 38 HB2 -0.21 -0.08 0.15 -0.04 3.23 3.05 2b8pA1 TRP 38 HB3 -0.15 -0.01 -0.11 -0.04 3.23 2.92 2b8pA1 TRP 38 HD1 -0.04 0.12 -0.14 -0.04 7.22 7.12 2b8pA1 TRP 38 HE1 0.13 -0.00 -0.06 -0.04 10.20 10.22 2b8pA1 TRP 38 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.47 2b8pA1 TRP 38 HZ2 -0.00 0.14 0.03 -0.04 7.44 7.57 2b8pA1 TRP 38 HZ3 -0.06 -0.02 0.03 -0.04 7.13 7.04 2b8pA1 TRP 38 HH2 -0.08 0.05 0.03 -0.04 7.19 7.15 2b8pA1 SER 39 H -0.22 0.20 0.09 -0.55 8.46 8.00 2b8pA1 SER 39 HA -0.30 0.04 0.42 -0.75 4.49 3.90 2b8pA1 SER 39 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2b8pA1 SER 39 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 2b8pA1 LYS 40 H -0.02 -0.09 -0.58 -0.55 8.42 7.17 2b8pA1 LYS 40 HA -0.11 0.27 0.26 -0.75 4.32 3.98 2b8pA1 LYS 40 HB2 -0.04 -0.22 -0.17 -0.04 1.87 1.40 2b8pA1 LYS 40 HB3 -0.06 0.02 0.07 -0.04 1.79 1.79 2b8pA1 LYS 40 HG2 -0.07 0.44 0.16 -0.04 1.46 1.94 2b8pA1 LYS 40 HG3 -0.09 0.24 0.23 -0.04 1.46 1.80 2b8pA1 LYS 40 HD2 -0.03 -0.13 0.01 -0.04 1.69 1.50 2b8pA1 LYS 40 HD3 -0.04 0.01 0.08 -0.04 1.68 1.70 2b8pA1 LYS 40 HE2 -0.04 0.22 -0.10 -0.04 2.99 3.02 2b8pA1 LYS 40 HE3 -0.03 -0.18 -0.25 -0.04 2.99 2.49 2b8pA1 ALA 41 H -0.10 0.17 0.02 -0.55 8.40 7.94 2b8pA1 ALA 41 HA -0.31 -0.02 0.33 -0.75 4.34 3.59 2b8pA1 ALA 41 HB3 -0.36 0.03 0.02 -0.04 1.41 1.05 2b8pA1 PRO 42 HA -0.11 0.11 0.53 -0.51 4.44 4.46 2b8pA1 PRO 42 HB2 -0.28 -0.20 0.11 -0.04 2.28 1.86 2b8pA1 PRO 42 HB3 -0.11 0.02 0.14 -0.04 2.02 2.02 2b8pA1 PRO 42 HG2 -0.09 0.07 0.10 -0.04 2.03 2.07 2b8pA1 PRO 42 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 2b8pA1 PRO 42 HD2 -0.97 0.07 0.19 -0.04 3.68 2.94 2b8pA1 PRO 42 HD3 -0.35 0.12 0.19 -0.04 3.65 3.57 2b8pA1 ARG 43 H -0.09 0.19 0.18 -0.55 8.46 8.19 2b8pA1 ARG 43 HA -0.10 0.15 0.32 -0.75 4.34 3.96 2b8pA1 ARG 43 HB2 -0.06 0.09 0.13 -0.04 1.90 2.02 2b8pA1 ARG 43 HB3 -0.06 -0.08 0.09 -0.04 1.80 1.72 2b8pA1 ARG 43 HG2 -0.03 -0.00 -0.05 -0.04 1.67 1.55 2b8pA1 ARG 43 HG3 -0.03 -0.04 -0.16 -0.04 1.67 1.41 2b8pA1 ARG 43 HD2 -0.06 0.06 -0.03 -0.04 3.22 3.15 2b8pA1 ARG 43 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 2b8pA1 ASN 44 H -0.11 0.05 -0.25 -0.55 8.53 7.68 2b8pA1 ASN 44 HA -0.08 0.06 0.31 -0.75 4.76 4.30 2b8pA1 ASN 44 HB2 -0.09 0.02 0.08 -0.04 2.88 2.85 2b8pA1 ASN 44 HB3 -0.16 -0.07 0.07 -0.04 2.79 2.60 2b8pA1 ASN 44 HD21 -0.10 0.04 -0.05 -0.04 7.03 6.88 2b8pA1 ASN 44 HD22 -0.10 0.00 -0.00 -0.04 7.74 7.60 2b8pA1 LEU 45 H -0.33 0.12 -0.13 -0.55 8.37 7.49 2b8pA1 LEU 45 HA -0.41 0.02 0.34 -0.75 4.35 3.54 2b8pA1 LEU 45 HB2 -0.83 0.10 0.03 -0.04 1.64 0.90 2b8pA1 LEU 45 HB3 -1.57 0.01 -0.10 -0.04 1.64 -0.06 2b8pA1 LEU 45 HG -0.66 0.13 0.02 -0.04 1.64 1.09 2b8pA1 LEU 45 HD13 -0.32 -0.04 0.04 -0.04 0.93 0.57 2b8pA1 LEU 45 HD23 -1.03 0.01 0.01 -0.04 0.89 -0.16 2b8pA1 ILE 46 H -0.23 0.46 -0.37 -0.55 8.25 7.55 2b8pA1 ILE 46 HA 0.10 -0.00 0.31 -0.75 4.18 3.84 2b8pA1 ILE 46 HB -0.09 0.14 0.02 -0.04 1.89 1.93 2b8pA1 ILE 46 HG12 -0.15 0.12 -0.19 -0.04 1.49 1.23 2b8pA1 ILE 46 HG13 -0.11 0.08 -0.29 -0.04 1.21 0.86 2b8pA1 ILE 46 HG23 -0.11 -0.00 -0.13 -0.04 0.93 0.64 2b8pA1 ILE 46 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 2b8pA1 GLU 47 H -0.02 0.53 -0.21 -0.55 8.60 8.36 2b8pA1 GLU 47 HA 0.40 -0.02 0.36 -0.75 4.29 4.28 2b8pA1 GLU 47 HB2 0.03 0.24 0.18 -0.04 2.09 2.50 2b8pA1 GLU 47 HB3 0.13 -0.08 -0.03 -0.04 1.99 1.96 2b8pA1 GLU 47 HG2 0.28 -0.09 -0.05 -0.04 2.34 2.44 2b8pA1 GLU 47 HG3 0.04 0.22 0.02 -0.04 2.34 2.58 2b8pA1 GLN 48 H -0.03 0.41 -0.06 -0.55 8.47 8.25 2b8pA1 GLN 48 HA 0.00 0.02 0.36 -0.75 4.36 3.99 2b8pA1 GLN 48 HB2 -0.14 0.06 0.03 -0.04 2.15 2.06 2b8pA1 GLN 48 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 2b8pA1 GLN 48 HG2 -0.07 -0.05 -0.02 -0.04 2.40 2.22 2b8pA1 GLN 48 HG3 -0.13 0.17 -0.10 -0.04 2.39 2.29 2b8pA1 GLN 48 HE21 -0.11 0.02 -0.06 -0.04 6.97 6.78 2b8pA1 GLN 48 HE22 -0.12 -0.07 -0.15 -0.04 7.69 7.31 2b8pA1 HIS 49 H 0.08 0.60 -0.20 -0.55 8.41 8.35 2b8pA1 HIS 49 HA -0.01 -0.01 0.34 -0.75 4.63 4.19 2b8pA1 HIS 49 HB2 0.13 0.08 0.06 -0.04 3.26 3.50 2b8pA1 HIS 49 HB3 0.19 0.07 0.10 -0.04 3.20 3.52 2b8pA1 HIS 49 HD2 -1.63 0.02 -0.32 -0.04 6.97 5.00 2b8pA1 HIS 49 HE1 0.05 -0.05 -0.14 -0.04 7.75 7.57 2b8pA1 TYR 50 H 0.42 0.50 -0.15 -0.55 8.29 8.52 2b8pA1 TYR 50 HA 0.13 0.11 0.60 -0.75 4.56 4.64 2b8pA1 TYR 50 HB2 0.03 0.10 0.06 -0.04 3.06 3.21 2b8pA1 TYR 50 HB3 0.11 -0.11 0.15 -0.04 2.98 3.10 2b8pA1 TYR 50 HD2 0.07 0.13 0.03 -0.04 7.15 7.34 2b8pA1 TYR 50 HE2 -0.08 -0.00 -0.05 -0.04 6.85 6.68 2b8pA1 LYS 51 H 0.16 0.27 -0.81 -0.55 8.42 7.48 2b8pA1 LYS 51 HA 0.02 -0.10 0.34 -0.75 4.32 3.84 2b8pA1 LYS 51 HB2 0.03 0.06 0.20 -0.04 1.87 2.13 2b8pA1 LYS 51 HB3 0.00 0.08 0.20 -0.04 1.79 2.03 2b8pA1 LYS 51 HG2 -0.06 -0.03 -0.10 -0.04 1.46 1.23 2b8pA1 LYS 51 HG3 -0.09 -0.06 -0.04 -0.04 1.46 1.22 2b8pA1 LYS 51 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2b8pA1 LYS 51 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2b8pA1 LYS 51 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 2b8pA1 LYS 51 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2b8pA1 GLU 52 H 0.00 0.14 0.35 -0.55 8.60 8.54 2b8pA1 GLU 52 HA -0.03 0.11 0.42 -0.75 4.29 4.03 2b8pA1 GLU 52 HB2 0.10 0.06 0.00 -0.04 2.09 2.21 2b8pA1 GLU 52 HB3 0.03 -0.07 0.07 -0.04 1.99 1.97 2b8pA1 GLU 52 HG2 0.01 0.17 -0.02 -0.04 2.34 2.46 2b8pA1 GLU 52 HG3 0.05 0.02 -0.71 -0.04 2.34 1.66 2b8pA1 TYR 58 HA 0.03 -0.04 0.17 -0.75 4.56 3.97 2b8pA1 TYR 58 HB2 0.00 -0.05 0.12 -0.04 3.06 3.10 2b8pA1 TYR 58 HB3 0.02 0.06 0.07 -0.04 2.98 3.08 2b8pA1 TYR 58 HD2 0.01 -0.05 -0.00 -0.04 7.15 7.06 2b8pA1 TYR 58 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2b8pA1 PHE 59 H -0.03 0.29 0.24 -0.55 8.34 8.28 2b8pA1 PHE 59 HA -0.34 0.10 0.54 -0.75 4.62 4.17 2b8pA1 PHE 59 HB2 -0.21 0.06 0.36 -0.04 3.15 3.32 2b8pA1 PHE 59 HB3 -0.12 -0.05 0.18 -0.04 3.06 3.03 2b8pA1 PHE 59 HD2 -0.07 -0.01 -0.03 -0.04 7.28 7.12 2b8pA1 PHE 59 HE2 0.02 0.11 -0.27 -0.04 7.38 7.20 2b8pA1 PHE 59 HZ 0.02 0.08 -0.02 -0.04 7.32 7.35 2b8pA1 ASN 60 H 0.17 0.15 -0.07 -0.55 8.53 8.23 2b8pA1 ASN 60 HA -0.04 0.08 0.27 -0.75 4.76 4.32 2b8pA1 ASN 60 HB2 0.04 0.05 0.01 -0.04 2.88 2.94 2b8pA1 ASN 60 HB3 0.13 0.03 0.06 -0.04 2.79 2.96 2b8pA1 ASN 60 HD21 0.06 0.05 -0.01 -0.04 7.03 7.08 2b8pA1 ASN 60 HD22 0.07 0.02 0.01 -0.04 7.74 7.79 2b8pA1 ASP 61 H 0.03 0.12 -0.58 -0.55 8.40 7.42 2b8pA1 ASP 61 HA 0.01 0.08 0.44 -0.75 4.63 4.41 2b8pA1 ASP 61 HB2 0.10 -0.04 0.10 -0.04 2.71 2.83 2b8pA1 ASP 61 HB3 0.09 0.06 0.03 -0.04 2.70 2.83 2b8pA1 ASN 62 H -0.03 0.51 0.00 -0.55 8.53 8.46 2b8pA1 ASN 62 HA 0.00 -0.00 0.44 -0.75 4.76 4.45 2b8pA1 ASN 62 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 2b8pA1 ASN 62 HB3 -0.29 0.13 0.15 -0.04 2.79 2.74 2b8pA1 ASN 62 HD21 -0.37 0.01 -0.02 -0.04 7.03 6.62 2b8pA1 ASN 62 HD22 -0.30 0.03 0.00 -0.04 7.74 7.44 2b8pA1 CYS 63 H -0.34 0.53 -0.13 -0.55 8.50 8.01 2b8pA1 CYS 63 HA -0.31 0.03 0.28 -0.75 4.58 3.82 2b8pA1 CYS 63 HB2 -0.25 0.04 0.03 -0.04 2.97 2.75 2b8pA1 CYS 63 HB3 -0.18 -0.01 -0.11 -0.04 2.97 2.63 2b8pA1 ASP 64 H -0.08 0.36 -0.52 -0.55 8.40 7.62 2b8pA1 ASP 64 HA -0.05 0.03 0.37 -0.75 4.63 4.22 2b8pA1 ASP 64 HB2 0.01 0.24 0.18 -0.04 2.71 3.09 2b8pA1 ASP 64 HB3 0.00 -0.06 0.00 -0.04 2.70 2.60 2b8pA1 PHE 65 H 0.10 0.34 -0.13 -0.55 8.34 8.09 2b8pA1 PHE 65 HA -0.04 0.01 0.50 -0.75 4.62 4.34 2b8pA1 PHE 65 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.13 2b8pA1 PHE 65 HB3 -0.09 0.16 0.20 -0.04 3.06 3.29 2b8pA1 PHE 65 HD2 -0.05 0.06 -0.03 -0.04 7.28 7.22 2b8pA1 PHE 65 HE2 0.00 0.02 -0.04 -0.04 7.38 7.31 2b8pA1 PHE 65 HZ 0.02 -0.22 -0.02 -0.04 7.32 7.06 2b8pA1 MET 66 H -0.11 0.54 -0.10 -0.55 8.47 8.25 2b8pA1 MET 66 HA -0.52 -0.02 0.36 -0.75 4.52 3.58 2b8pA1 MET 66 HB2 -0.19 0.09 0.03 -0.04 2.15 2.04 2b8pA1 MET 66 HB3 -0.12 -0.04 0.02 -0.04 2.03 1.84 2b8pA1 MET 66 HG2 -0.08 0.04 -0.02 -0.04 2.63 2.53 2b8pA1 MET 66 HG3 -0.27 -0.02 -0.06 -0.04 2.56 2.17 2b8pA1 MET 66 HE3 0.04 -0.00 -0.10 -0.04 2.10 2.00 2b8pA1 VAL 67 H -0.17 0.17 -0.79 -0.55 8.24 6.91 2b8pA1 VAL 67 HA -0.14 0.17 0.77 -0.75 4.13 4.18 2b8pA1 VAL 67 HB -0.09 0.02 0.01 -0.04 2.12 2.02 2b8pA1 VAL 67 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.85 2b8pA1 VAL 67 HG23 -0.11 0.08 -0.15 -0.04 0.95 0.73 2b8pA1 SER 68 H -0.16 0.20 -0.05 -0.55 8.46 7.91 2b8pA1 SER 68 HA -0.06 -0.03 0.44 -0.75 4.49 4.09 2b8pA1 SER 68 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.92 2b8pA1 SER 68 HB3 -0.02 0.02 0.19 -0.04 3.93 4.07 2b8pA1 GLY 69 H -0.15 0.00 0.07 -0.55 8.43 7.80 2b8pA1 GLY 69 HA2 -0.09 0.14 0.61 -0.51 4.01 4.16 2b8pA1 GLY 69 HA3 -0.09 -0.09 0.37 -0.51 4.01 3.70 2b8pA1 PRO 70 HA -0.28 0.13 0.34 -0.51 4.44 4.12 2b8pA1 PRO 70 HB2 -0.71 -0.03 0.03 -0.04 2.28 1.52 2b8pA1 PRO 70 HB3 -0.32 0.04 0.21 -0.04 2.02 1.91 2b8pA1 PRO 70 HG2 -1.29 -0.06 0.03 -0.04 2.03 0.67 2b8pA1 PRO 70 HG3 -0.41 -0.01 0.08 -0.04 2.03 1.65 2b8pA1 PRO 70 HD2 -0.14 -0.02 0.26 -0.04 3.68 3.73 2b8pA1 PRO 70 HD3 -0.14 0.18 0.24 -0.04 3.65 3.88 2b8pA1 ILE 71 H -0.25 0.48 0.34 -0.55 8.25 8.28 2b8pA1 ILE 71 HA 0.22 0.31 0.79 -0.75 4.18 4.74 2b8pA1 ILE 71 HB -0.04 -0.03 0.02 -0.04 1.89 1.80 2b8pA1 ILE 71 HG12 -0.14 0.06 -0.03 -0.04 1.49 1.34 2b8pA1 ILE 71 HG13 0.00 -0.11 0.08 -0.04 1.21 1.15 2b8pA1 ILE 71 HG23 -0.13 0.02 -0.23 -0.04 0.93 0.55 2b8pA1 ILE 71 HD13 -0.20 -0.02 -0.34 -0.04 0.88 0.29 2b8pA1 ILE 72 H 0.23 0.47 0.30 -0.55 8.25 8.70 2b8pA1 ILE 72 HA 0.34 0.27 1.13 -0.75 4.18 5.16 2b8pA1 ILE 72 HB 0.26 -0.06 0.15 -0.04 1.89 2.20 2b8pA1 ILE 72 HG12 0.62 0.01 -0.02 -0.04 1.49 2.06 2b8pA1 ILE 72 HG13 0.90 -0.03 -0.42 -0.04 1.21 1.62 2b8pA1 ILE 72 HG23 0.19 -0.00 -0.22 -0.04 0.93 0.85 2b8pA1 ILE 72 HD13 0.33 -0.01 -0.09 -0.04 0.88 1.07 2b8pA1 SER 73 H 0.33 0.64 0.36 -0.55 8.46 9.24 2b8pA1 SER 73 HA -0.08 0.30 1.08 -0.75 4.49 5.04 2b8pA1 SER 73 HB2 -0.05 0.01 0.02 -0.04 3.95 3.90 2b8pA1 SER 73 HB3 -0.35 -0.04 0.03 -0.04 3.93 3.53 2b8pA1 ILE 74 H 0.08 0.68 0.41 -0.55 8.25 8.87 2b8pA1 ILE 74 HA 0.01 0.25 1.04 -0.75 4.18 4.72 2b8pA1 ILE 74 HB -0.04 -0.06 0.01 -0.04 1.89 1.76 2b8pA1 ILE 74 HG12 0.03 0.05 -0.17 -0.04 1.49 1.36 2b8pA1 ILE 74 HG13 0.09 -0.05 -0.65 -0.04 1.21 0.55 2b8pA1 ILE 74 HG23 -0.71 0.01 -0.12 -0.04 0.93 0.07 2b8pA1 ILE 74 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 2b8pA1 VAL 75 H -0.32 0.69 0.33 -0.55 8.24 8.39 2b8pA1 VAL 75 HA -0.07 0.32 1.16 -0.75 4.13 4.78 2b8pA1 VAL 75 HB -0.34 -0.27 0.30 -0.04 2.12 1.77 2b8pA1 VAL 75 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.74 2b8pA1 VAL 75 HG23 -0.49 0.02 -0.13 -0.04 0.95 0.31 2b8pA1 TYR 76 H 0.06 0.48 0.25 -0.55 8.29 8.53 2b8pA1 TYR 76 HA -0.01 0.34 0.97 -0.75 4.56 5.11 2b8pA1 TYR 76 HB2 -0.16 -0.07 -0.01 -0.04 3.06 2.78 2b8pA1 TYR 76 HB3 -0.13 0.02 -0.13 -0.04 2.98 2.70 2b8pA1 TYR 76 HD2 0.00 0.04 -0.29 -0.04 7.15 6.86 2b8pA1 TYR 76 HE2 0.02 0.02 -0.19 -0.04 6.85 6.67 2b8pA1 GLU 77 H 0.18 0.61 0.28 -0.55 8.60 9.13 2b8pA1 GLU 77 HA 0.09 0.33 1.12 -0.75 4.29 5.07 2b8pA1 GLU 77 HB2 0.03 0.01 -0.11 -0.04 2.09 1.97 2b8pA1 GLU 77 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 2b8pA1 GLU 77 HG2 0.03 -0.25 -0.12 -0.04 2.34 1.96 2b8pA1 GLU 77 HG3 0.04 0.02 -0.04 -0.04 2.34 2.31 2b8pA1 GLY 78 H 0.14 0.53 0.36 -0.55 8.43 8.91 2b8pA1 GLY 78 HA2 0.09 0.31 0.18 -0.51 4.01 4.08 2b8pA1 GLY 78 HA3 0.42 0.20 0.33 -0.51 4.01 4.45 2b8pA1 THR 79 H 0.04 0.44 0.19 -0.55 8.28 8.40 2b8pA1 THR 79 HA 0.06 -0.17 0.65 -0.75 4.39 4.18 2b8pA1 THR 79 HB 0.01 0.11 0.18 -0.04 4.32 4.58 2b8pA1 THR 79 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2b8pA1 ASP 80 H 0.06 0.14 0.17 -0.55 8.40 8.22 2b8pA1 ASP 80 HA 0.04 -0.01 0.31 -0.75 4.63 4.20 2b8pA1 ASP 80 HB2 0.04 0.02 -0.12 -0.04 2.71 2.60 2b8pA1 ASP 80 HB3 0.08 0.31 -0.02 -0.04 2.70 3.03 2b8pA1 ALA 81 H 0.09 0.25 -0.47 -0.55 8.40 7.73 2b8pA1 ALA 81 HA -0.23 0.14 0.04 -0.75 4.34 3.54 2b8pA1 ALA 81 HB3 -0.07 -0.01 -0.25 -0.04 1.41 1.04 2b8pA1 ILE 82 H -0.04 0.03 -0.36 -0.55 8.25 7.33 2b8pA1 ILE 82 HA -0.09 0.08 0.22 -0.75 4.18 3.64 2b8pA1 ILE 82 HB -0.02 -0.08 -0.05 -0.04 1.89 1.70 2b8pA1 ILE 82 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.34 2b8pA1 ILE 82 HG13 -0.02 -0.09 -0.19 -0.04 1.21 0.87 2b8pA1 ILE 82 HG23 -0.02 0.01 -0.43 -0.04 0.93 0.44 2b8pA1 ILE 82 HD13 0.01 0.02 -0.10 -0.04 0.88 0.76 2b8pA1 SER 83 H -0.02 0.04 -0.20 -0.55 8.46 7.73 2b8pA1 SER 83 HA -0.03 0.10 0.41 -0.75 4.49 4.21 2b8pA1 SER 83 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.93 2b8pA1 SER 83 HB3 0.00 0.06 0.13 -0.04 3.93 4.09 2b8pA1 LYS 84 H -0.00 0.53 -0.04 -0.55 8.42 8.36 2b8pA1 LYS 84 HA 0.02 0.01 0.33 -0.75 4.32 3.92 2b8pA1 LYS 84 HB2 0.08 0.01 -0.03 -0.04 1.87 1.89 2b8pA1 LYS 84 HB3 0.20 0.02 -0.06 -0.04 1.79 1.92 2b8pA1 LYS 84 HG2 0.09 0.07 0.08 -0.04 1.46 1.66 2b8pA1 LYS 84 HG3 0.24 0.10 -0.07 -0.04 1.46 1.69 2b8pA1 LYS 84 HD2 0.08 0.04 -0.01 -0.04 1.69 1.76 2b8pA1 LYS 84 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.60 2b8pA1 LYS 84 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 2b8pA1 LYS 84 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 2b8pA1 ILE 85 H -0.23 0.66 -0.20 -0.55 8.25 7.93 2b8pA1 ILE 85 HA -0.18 0.05 0.44 -0.75 4.18 3.74 2b8pA1 ILE 85 HB -0.27 0.09 0.01 -0.04 1.89 1.68 2b8pA1 ILE 85 HG12 -0.68 0.00 -0.08 -0.04 1.49 0.69 2b8pA1 ILE 85 HG13 -0.92 0.11 -0.02 -0.04 1.21 0.35 2b8pA1 ILE 85 HG23 -0.25 -0.02 -0.13 -0.04 0.93 0.48 2b8pA1 ILE 85 HD13 -0.72 -0.03 -0.16 -0.04 0.88 -0.08 2b8pA1 ARG 86 H -0.10 0.47 -0.21 -0.55 8.46 8.06 2b8pA1 ARG 86 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 2b8pA1 ARG 86 HB2 -0.06 0.20 0.31 -0.04 1.90 2.31 2b8pA1 ARG 86 HB3 -0.04 -0.07 0.01 -0.04 1.80 1.67 2b8pA1 ARG 86 HG2 -0.08 0.12 -0.07 -0.04 1.67 1.59 2b8pA1 ARG 86 HG3 -0.04 -0.08 0.11 -0.04 1.67 1.62 2b8pA1 ARG 86 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.14 2b8pA1 ARG 86 HD3 -0.04 -0.04 0.07 -0.04 3.22 3.17 2b8pA1 ARG 87 H -0.04 0.53 -0.18 -0.55 8.46 8.21 2b8pA1 ARG 87 HA -0.02 -0.02 0.45 -0.75 4.34 4.00 2b8pA1 ARG 87 HB2 -0.01 0.14 0.13 -0.04 1.90 2.11 2b8pA1 ARG 87 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.72 2b8pA1 ARG 87 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.62 2b8pA1 ARG 87 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2b8pA1 ARG 87 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2b8pA1 ARG 87 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2b8pA1 LEU 88 H -0.05 0.32 -0.30 -0.55 8.37 7.79 2b8pA1 LEU 88 HA -0.02 0.06 0.45 -0.75 4.35 4.08 2b8pA1 LEU 88 HB2 -0.07 0.06 0.21 -0.04 1.64 1.80 2b8pA1 LEU 88 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.41 2b8pA1 LEU 88 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 2b8pA1 LEU 88 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 2b8pA1 LEU 88 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.75 2b8pA1 GLN 89 H -0.06 0.55 -0.15 -0.55 8.47 8.26 2b8pA1 GLN 89 HA -0.03 -0.09 0.44 -0.75 4.36 3.93 2b8pA1 GLN 89 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.04 2b8pA1 GLN 89 HB3 -0.05 0.22 0.21 -0.04 2.02 2.37 2b8pA1 GLN 89 HG2 -0.00 0.09 -0.16 -0.04 2.40 2.29 2b8pA1 GLN 89 HG3 -0.02 -0.08 -0.06 -0.04 2.39 2.20 2b8pA1 GLN 89 HE21 0.01 -0.09 0.07 -0.04 6.97 6.92 2b8pA1 GLN 89 HE22 0.01 0.20 0.03 -0.04 7.69 7.88 2b8pA1 GLY 90 H -0.02 0.48 -0.11 -0.55 8.43 8.23 2b8pA1 GLY 90 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 2b8pA1 GLY 90 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2b8pA1 ASN 91 H 0.00 0.20 0.25 -0.55 8.53 8.43 2b8pA1 ASN 91 HA 0.01 0.25 0.73 -0.75 4.76 5.00 2b8pA1 ASN 91 HB2 0.01 -0.09 0.12 -0.04 2.88 2.87 2b8pA1 ASN 91 HB3 0.01 0.14 -0.13 -0.04 2.79 2.77 2b8pA1 ASN 91 HD21 0.00 0.04 -0.05 -0.04 7.03 6.99 2b8pA1 ASN 91 HD22 0.01 0.07 -0.12 -0.04 7.74 7.65 2b8pA1 ILE 92 H 0.01 0.15 0.05 -0.55 8.25 7.90 2b8pA1 ILE 92 HA -0.00 0.35 0.09 -0.75 4.18 3.87 2b8pA1 ILE 92 HB -0.00 -0.08 -0.01 -0.04 1.89 1.76 2b8pA1 ILE 92 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 2b8pA1 ILE 92 HG13 -0.01 -0.12 -0.22 -0.04 1.21 0.82 2b8pA1 ILE 92 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.84 2b8pA1 ILE 92 HD13 -0.00 0.10 -0.32 -0.04 0.88 0.61 2b8pA1 LEU 93 H 0.00 -0.06 -0.38 -0.55 8.37 7.39 2b8pA1 LEU 93 HA -0.00 0.25 0.76 -0.75 4.35 4.60 2b8pA1 LEU 93 HB2 0.00 -0.02 -0.06 -0.04 1.64 1.53 2b8pA1 LEU 93 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 2b8pA1 LEU 93 HG -0.00 -0.12 -0.07 -0.04 1.64 1.41 2b8pA1 LEU 93 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2b8pA1 LEU 93 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2b8pA1 THR 94 H 0.00 0.20 -0.19 -0.55 8.28 7.74 2b8pA1 THR 94 HA -0.00 0.25 0.91 -0.75 4.39 4.79 2b8pA1 THR 94 HB -0.00 -0.12 0.24 -0.04 4.32 4.39 2b8pA1 THR 94 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.20 2b8pA1 PRO 95 HA -0.00 0.09 0.24 -0.51 4.44 4.26 2b8pA1 PRO 95 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.21 2b8pA1 PRO 95 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2b8pA1 PRO 95 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2b8pA1 PRO 95 HG3 -0.00 0.13 0.01 -0.04 2.03 2.12 2b8pA1 PRO 95 HD2 -0.00 0.01 0.23 -0.04 3.68 3.88 2b8pA1 PRO 95 HD3 -0.00 0.62 0.32 -0.04 3.65 4.55 2b8pA1 GLY 96 H -0.00 0.16 0.07 -0.55 8.43 8.11 2b8pA1 GLY 96 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2b8pA1 GLY 96 HA3 -0.00 0.14 0.64 -0.51 4.01 4.27 2b8pA1 THR 97 H -0.00 0.24 -0.34 -0.55 8.28 7.63 2b8pA1 THR 97 HA -0.01 0.27 0.88 -0.75 4.39 4.78 2b8pA1 THR 97 HB -0.01 0.17 -0.26 -0.04 4.32 4.17 2b8pA1 THR 97 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 2b8pA1 ILE 98 H -0.01 0.81 0.27 -0.55 8.25 8.76 2b8pA1 ILE 98 HA -0.01 0.03 0.38 -0.75 4.18 3.82 2b8pA1 ILE 98 HB -0.01 0.06 0.18 -0.04 1.89 2.08 2b8pA1 ILE 98 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.40 2b8pA1 ILE 98 HG13 -0.02 0.15 0.03 -0.04 1.21 1.33 2b8pA1 ILE 98 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2b8pA1 ILE 98 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 2b8pA1 ARG 99 H -0.00 0.63 0.02 -0.55 8.46 8.56 2b8pA1 ARG 99 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2b8pA1 ARG 99 HB2 0.01 0.12 -0.26 -0.04 1.90 1.73 2b8pA1 ARG 99 HB3 0.01 -0.16 -0.23 -0.04 1.80 1.38 2b8pA1 ARG 99 HG2 0.02 0.09 0.08 -0.04 1.67 1.82 2b8pA1 ARG 99 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 2b8pA1 ARG 99 HD2 0.02 0.29 -0.06 -0.04 3.22 3.43 2b8pA1 ARG 99 HD3 0.03 -0.18 0.02 -0.04 3.22 3.04 2b8pA1 GLY 100 H -0.00 0.01 -0.42 -0.55 8.43 7.48 2b8pA1 GLY 100 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2b8pA1 GLY 100 HA3 -0.00 0.36 0.11 -0.51 4.01 3.97 2b8pA1 ASP 101 H -0.00 0.54 -0.24 -0.55 8.40 8.15 2b8pA1 ASP 101 HA -0.00 0.13 0.75 -0.75 4.63 4.75 2b8pA1 ASP 101 HB2 -0.00 0.08 0.03 -0.04 2.71 2.77 2b8pA1 ASP 101 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.60 2b8pA1 LEU 102 H 0.00 0.44 -0.09 -0.55 8.37 8.18 2b8pA1 LEU 102 HA 0.00 0.22 0.98 -0.75 4.35 4.80 2b8pA1 LEU 102 HB2 0.00 0.07 0.00 -0.04 1.64 1.68 2b8pA1 LEU 102 HB3 0.00 -0.09 0.06 -0.04 1.64 1.58 2b8pA1 LEU 102 HG -0.00 0.00 -0.08 -0.04 1.64 1.52 2b8pA1 LEU 102 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2b8pA1 LEU 102 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.67 2b8pA1 ALA 103 H 0.00 0.55 0.02 -0.55 8.40 8.42 2b8pA1 ALA 103 HA 0.00 0.19 1.08 -0.75 4.34 4.86 2b8pA1 ALA 103 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 2b8pA1 ASN 104 H -0.01 0.14 0.07 -0.55 8.53 8.18 2b8pA1 ASN 104 HA -0.01 0.16 0.58 -0.75 4.76 4.74 2b8pA1 ASN 104 HB2 -0.01 0.14 -0.20 -0.04 2.88 2.77 2b8pA1 ASN 104 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 2b8pA1 ASN 104 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 2b8pA1 ASN 104 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 2b8pA1 ASP 105 H -0.02 0.34 -0.01 -0.55 8.40 8.15 2b8pA1 ASP 105 HA -0.05 0.08 0.53 -0.75 4.63 4.44 2b8pA1 ASP 105 HB2 -0.06 0.20 -0.19 -0.04 2.71 2.62 2b8pA1 ASP 105 HB3 -0.08 0.16 -0.02 -0.04 2.70 2.71 2b8pA1 ILE 106 H -0.05 0.00 0.09 -0.55 8.25 7.73 2b8pA1 ILE 106 HA -0.01 0.17 0.49 -0.75 4.18 4.07 2b8pA1 ILE 106 HB -0.02 0.05 0.06 -0.04 1.89 1.94 2b8pA1 ILE 106 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.33 2b8pA1 ILE 106 HG13 -0.06 0.05 -0.00 -0.04 1.21 1.15 2b8pA1 ILE 106 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 2b8pA1 ILE 106 HD13 -0.05 0.04 0.08 -0.04 0.88 0.91 2b8pA1 ARG 107 H -0.11 -0.05 -0.22 -0.55 8.46 7.52 2b8pA1 ARG 107 HA -0.06 0.24 0.81 -0.75 4.34 4.58 2b8pA1 ARG 107 HB2 -0.12 0.02 0.01 -0.04 1.90 1.77 2b8pA1 ARG 107 HB3 -0.24 -0.08 0.10 -0.04 1.80 1.53 2b8pA1 ARG 107 HG2 -0.42 -0.00 -0.21 -0.04 1.67 1.00 2b8pA1 ARG 107 HG3 -0.08 0.02 0.03 -0.04 1.67 1.60 2b8pA1 ARG 107 HD2 -0.05 0.00 -0.04 -0.04 3.22 3.09 2b8pA1 ARG 107 HD3 -0.11 -0.00 -0.05 -0.04 3.22 3.02 2b8pA1 GLU 108 H -0.27 0.03 -0.06 -0.55 8.60 7.76 2b8pA1 GLU 108 HA -0.51 0.08 0.57 -0.75 4.29 3.67 2b8pA1 GLU 108 HB2 -0.23 -0.01 0.16 -0.04 2.09 1.98 2b8pA1 GLU 108 HB3 -0.16 0.03 0.13 -0.04 1.99 1.94 2b8pA1 GLU 108 HG2 -1.34 -0.00 -0.00 -0.04 2.34 0.96 2b8pA1 GLU 108 HG3 -0.89 -0.05 -0.03 -0.04 2.34 1.34 2b8pA1 ASN 109 H 0.01 0.45 -0.10 -0.55 8.53 8.35 2b8pA1 ASN 109 HA 0.01 0.19 0.86 -0.75 4.76 5.07 2b8pA1 ASN 109 HB2 0.04 -0.01 0.17 -0.04 2.88 3.04 2b8pA1 ASN 109 HB3 0.01 0.17 -0.07 -0.04 2.79 2.86 2b8pA1 ASN 109 HD21 0.10 -0.01 0.01 -0.04 7.03 7.08 2b8pA1 ASN 109 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 2b8pA1 LEU 110 H 0.12 0.02 -0.22 -0.55 8.37 7.74 2b8pA1 LEU 110 HA 0.12 -0.15 0.32 -0.75 4.35 3.88 2b8pA1 LEU 110 HB2 0.04 0.28 -0.21 -0.04 1.64 1.71 2b8pA1 LEU 110 HB3 0.03 -0.04 -0.10 -0.04 1.64 1.50 2b8pA1 LEU 110 HG 0.04 -0.06 -0.41 -0.04 1.64 1.17 2b8pA1 LEU 110 HD13 0.01 0.08 -0.30 -0.04 0.93 0.69 2b8pA1 LEU 110 HD23 0.05 -0.04 -0.19 -0.04 0.89 0.68 2b8pA1 ILE 111 H 0.07 0.65 -0.07 -0.55 8.25 8.35 2b8pA1 ILE 111 HA 0.07 0.20 1.00 -0.75 4.18 4.70 2b8pA1 ILE 111 HB 0.02 0.00 -0.19 -0.04 1.89 1.69 2b8pA1 ILE 111 HG12 -0.01 0.00 -0.28 -0.04 1.49 1.17 2b8pA1 ILE 111 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 2b8pA1 ILE 111 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 2b8pA1 ILE 111 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 2b8pA1 HIS 112 H 0.08 0.56 0.38 -0.55 8.41 8.88 2b8pA1 HIS 112 HA 0.05 0.23 0.94 -0.75 4.63 5.10 2b8pA1 HIS 112 HB2 0.09 0.05 -0.03 -0.04 3.26 3.33 2b8pA1 HIS 112 HB3 -0.02 -0.07 0.10 -0.04 3.20 3.17 2b8pA1 HIS 112 HD2 0.05 -0.05 -0.31 -0.04 6.97 6.61 2b8pA1 HIS 112 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.63 2b8pA1 ALA 113 H -0.65 0.31 0.16 -0.55 8.40 7.67 2b8pA1 ALA 113 HA -0.26 0.28 0.95 -0.75 4.34 4.56 2b8pA1 ALA 113 HB3 -0.17 0.01 -0.11 -0.04 1.41 1.10 2b8pA1 SER 114 H -0.11 0.39 0.24 -0.55 8.46 8.43 2b8pA1 SER 114 HA 0.05 0.01 0.43 -0.75 4.49 4.23 2b8pA1 SER 114 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 2b8pA1 SER 114 HB3 0.03 -0.11 0.08 -0.04 3.93 3.89 2b8pA1 ASP 115 H 0.03 0.07 0.24 -0.55 8.40 8.20 2b8pA1 ASP 115 HA -0.02 0.26 0.72 -0.75 4.63 4.83 2b8pA1 ASP 115 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 2b8pA1 ASP 115 HB3 0.03 0.11 0.13 -0.04 2.70 2.93 2b8pA1 SER 116 H 0.01 0.06 0.06 -0.55 8.46 8.04 2b8pA1 SER 116 HA 0.00 0.23 0.55 -0.75 4.49 4.52 2b8pA1 SER 116 HB2 0.01 -0.00 0.17 -0.04 3.95 4.09 2b8pA1 SER 116 HB3 0.01 0.23 -0.21 -0.04 3.93 3.91 2b8pA1 GLU 117 H 0.01 0.25 0.16 -0.55 8.60 8.47 2b8pA1 GLU 117 HA 0.01 0.10 0.41 -0.75 4.29 4.06 2b8pA1 GLU 117 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2b8pA1 GLU 117 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 2b8pA1 GLU 117 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 2b8pA1 GLU 117 HG3 0.01 -0.02 0.16 -0.04 2.34 2.45 2b8pA1 ASP 118 H 0.01 0.07 -0.14 -0.55 8.40 7.79 2b8pA1 ASP 118 HA 0.01 0.14 0.44 -0.75 4.63 4.47 2b8pA1 ASP 118 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 2b8pA1 ASP 118 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 2b8pA1 SER 119 H 0.01 0.00 -0.15 -0.55 8.46 7.78 2b8pA1 SER 119 HA -0.01 0.13 0.39 -0.75 4.49 4.25 2b8pA1 SER 119 HB2 0.02 -0.14 0.22 -0.04 3.95 4.01 2b8pA1 SER 119 HB3 0.01 0.10 0.11 -0.04 3.93 4.12 2b8pA1 ALA 120 H 0.02 0.75 -0.02 -0.55 8.40 8.61 2b8pA1 ALA 120 HA 0.07 -0.08 0.44 -0.75 4.34 4.01 2b8pA1 ALA 120 HB3 0.03 0.05 0.17 -0.04 1.41 1.61 2b8pA1 VAL 121 H 0.03 0.47 -0.17 -0.55 8.24 8.02 2b8pA1 VAL 121 HA 0.06 0.04 0.42 -0.75 4.13 3.89 2b8pA1 VAL 121 HB 0.03 0.09 0.21 -0.04 2.12 2.40 2b8pA1 VAL 121 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2b8pA1 VAL 121 HG23 0.03 0.08 0.11 -0.04 0.95 1.13 2b8pA1 ASP 122 H 0.03 0.49 0.00 -0.55 8.40 8.38 2b8pA1 ASP 122 HA 0.03 0.05 0.47 -0.75 4.63 4.42 2b8pA1 ASP 122 HB2 -0.01 0.05 0.17 -0.04 2.71 2.89 2b8pA1 ASP 122 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 2b8pA1 GLU 123 H 0.06 0.79 0.01 -0.55 8.60 8.92 2b8pA1 GLU 123 HA 0.21 0.04 0.41 -0.75 4.29 4.20 2b8pA1 GLU 123 HB2 0.13 0.02 0.10 -0.04 2.09 2.31 2b8pA1 GLU 123 HB3 0.28 -0.05 -0.05 -0.04 1.99 2.14 2b8pA1 GLU 123 HG2 -0.33 0.02 -0.00 -0.04 2.34 1.99 2b8pA1 GLU 123 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 2b8pA1 ILE 124 H 0.17 0.65 -0.19 -0.55 8.25 8.33 2b8pA1 ILE 124 HA 0.42 -0.02 0.35 -0.75 4.18 4.17 2b8pA1 ILE 124 HB 0.14 0.12 0.10 -0.04 1.89 2.20 2b8pA1 ILE 124 HG12 0.17 -0.06 -0.12 -0.04 1.49 1.44 2b8pA1 ILE 124 HG13 0.15 0.05 0.01 -0.04 1.21 1.38 2b8pA1 ILE 124 HG23 0.19 0.00 -0.14 -0.04 0.93 0.94 2b8pA1 ILE 124 HD13 0.06 -0.04 -0.26 -0.04 0.88 0.60 2b8pA1 SER 125 H 0.14 0.33 -0.44 -0.55 8.46 7.94 2b8pA1 SER 125 HA 0.12 0.09 0.26 -0.75 4.49 4.20 2b8pA1 SER 125 HB2 0.05 0.14 0.15 -0.04 3.95 4.24 2b8pA1 SER 125 HB3 0.04 -0.09 -0.01 -0.04 3.93 3.83 2b8pA1 ILE 126 H 0.09 0.46 -0.15 -0.55 8.25 8.11 2b8pA1 ILE 126 HA -0.13 0.01 0.36 -0.75 4.18 3.67 2b8pA1 ILE 126 HB -0.11 0.06 0.09 -0.04 1.89 1.89 2b8pA1 ILE 126 HG12 -0.11 -0.07 -0.05 -0.04 1.49 1.23 2b8pA1 ILE 126 HG13 -0.02 0.29 0.02 -0.04 1.21 1.46 2b8pA1 ILE 126 HG23 -0.71 -0.02 -0.12 -0.04 0.93 0.05 2b8pA1 ILE 126 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.52 2b8pA1 TRP 127 H 0.32 0.40 -0.22 -0.55 7.97 7.92 2b8pA1 TRP 127 HA -0.11 0.13 0.74 -0.75 4.62 4.62 2b8pA1 TRP 127 HB2 -0.14 0.03 -0.05 -0.04 3.23 3.02 2b8pA1 TRP 127 HB3 -0.36 -0.06 0.02 -0.04 3.23 2.79 2b8pA1 TRP 127 HD1 0.12 0.57 0.10 -0.04 7.22 7.97 2b8pA1 TRP 127 HE1 0.69 -0.04 -0.07 -0.04 10.20 10.74 2b8pA1 TRP 127 HE3 -0.33 0.01 -0.05 -0.04 7.59 7.18 2b8pA1 TRP 127 HZ2 -0.37 0.00 -0.15 -0.04 7.44 6.88 2b8pA1 TRP 127 HZ3 -1.02 -0.03 -0.08 -0.04 7.13 5.95 2b8pA1 TRP 127 HH2 -0.36 0.04 -0.16 -0.04 7.19 6.67 2b8pA1 PHE 128 H 0.26 0.44 -0.37 -0.55 8.34 8.12 2b8pA1 PHE 128 HA 0.17 0.13 0.75 -0.75 4.62 4.92 2b8pA1 PHE 128 HB2 0.15 0.07 0.13 -0.04 3.15 3.45 2b8pA1 PHE 128 HB3 0.11 -0.05 0.07 -0.04 3.06 3.15 2b8pA1 PHE 128 HD2 0.16 0.01 -0.11 -0.04 7.28 7.31 2b8pA1 PHE 128 HE2 0.10 -0.04 -0.35 -0.04 7.38 7.05 2b8pA1 PHE 128 HZ 0.13 0.10 -0.35 -0.04 7.32 7.16 2b8pA1 PRO 129 HA 0.10 0.11 0.34 -0.51 4.44 4.47 2b8pA1 PRO 129 HB2 0.05 -0.05 0.06 -0.04 2.28 2.29 2b8pA1 PRO 129 HB3 0.04 0.15 0.06 -0.04 2.02 2.23 2b8pA1 PRO 129 HG2 0.07 -0.03 0.01 -0.04 2.03 2.03 2b8pA1 PRO 129 HG3 0.04 0.01 -0.00 -0.04 2.03 2.03 2b8pA1 PRO 129 HD2 0.11 0.11 -0.13 -0.04 3.68 3.73 2b8pA1 PRO 129 HD3 0.06 0.25 -0.33 -0.04 3.65 3.59