============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 14.515 9.585 30.644 -99.200 -91.000 TRP6 3 1.020 15.465 11.634 29.935 -99.200 -91.000 PHE 6 1.000 13.122 -3.176 33.765 -99.200 -91.000 PHE 12 1.000 22.810 -17.541 28.712 -99.200 -91.000 HIS 24 0.900 31.373 4.259 24.537 -99.200 -91.000 TYR 28 0.840 31.871 8.481 21.727 -99.200 -91.000 TYR 33 0.840 28.427 6.223 31.754 -99.200 -91.000 PHE 36 1.000 25.457 4.103 42.641 -99.200 -91.000 TYR 62 0.840 29.359 6.393 45.765 -99.200 -91.000 PHE 68 1.000 26.701 11.444 42.242 -99.200 -91.000 PHE 82 1.000 21.023 -11.388 41.446 -99.200 -91.000 PHE 83 1.000 20.010 -2.882 43.910 -99.200 -91.000 PHE 99 1.000 20.592 12.665 40.254 -99.200 -91.000 PHE 110 1.000 14.043 -21.772 39.786 -99.200 -91.000 PHE 115 1.000 15.821 -13.072 39.805 -99.200 -91.000 PHE 122 1.000 8.618 -5.235 32.937 -99.200 -91.000 TYR 124 0.840 6.565 2.853 40.639 -99.200 -91.000 HIS 144 0.900 9.155 -17.718 29.552 -99.200 -91.000 HIS 153 0.900 13.503 -28.968 31.606 -99.200 -91.000 TYR 156 0.840 6.739 -22.883 41.674 -99.200 -91.000 PHE 168 1.000 24.987 -24.117 38.087 -99.200 -91.000 TYR 169 0.840 20.629 -19.830 35.806 -99.200 -91.000 HIS 175 0.900 5.819 -26.099 22.996 -99.200 -91.000 HIS 176 0.900 10.872 -25.563 22.561 -99.200 -91.000 HIS 177 0.900 10.717 -21.434 32.035 -99.200 -91.000 TYR 184 0.840 -1.217 -25.628 36.227 -99.200 -91.000 PHE 192 1.000 -8.508 -23.277 28.339 -99.200 -91.000 PHE 195 1.000 -13.151 -27.867 26.474 -99.200 -91.000 PHE 196 1.000 -7.487 -25.048 23.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8tC1 ILE 11 HA 0.34 -0.15 0.17 -0.75 4.18 3.79 2b8tC1 ILE 11 HB 0.10 -0.07 0.05 -0.04 1.89 1.93 2b8tC1 ILE 11 HG12 0.00 -0.02 0.01 -0.04 1.49 1.45 2b8tC1 ILE 11 HG13 -0.02 0.13 -0.15 -0.04 1.21 1.13 2b8tC1 ILE 11 HG23 0.02 -0.01 0.00 -0.04 0.93 0.91 2b8tC1 ILE 11 HD13 0.12 -0.05 0.02 -0.04 0.88 0.92 2b8tC1 GLY 12 H 0.11 -0.04 -0.09 -0.55 8.43 7.86 2b8tC1 GLY 12 HA2 -0.12 0.14 0.14 -0.51 4.01 3.67 2b8tC1 GLY 12 HA3 0.05 0.39 0.88 -0.51 4.01 4.82 2b8tC1 TRP 13 H -0.28 0.37 0.42 -0.55 7.97 7.93 2b8tC1 TRP 13 HA 0.03 0.13 0.55 -0.75 4.62 4.57 2b8tC1 TRP 13 HB2 0.03 -0.08 0.17 -0.04 3.23 3.31 2b8tC1 TRP 13 HB3 0.03 0.23 -0.20 -0.04 3.23 3.25 2b8tC1 TRP 13 HD1 0.04 -0.01 -0.45 -0.04 7.22 6.76 2b8tC1 TRP 13 HE1 0.03 -0.03 -0.14 -0.04 10.20 10.02 2b8tC1 TRP 13 HE3 0.02 0.13 -0.28 -0.04 7.59 7.41 2b8tC1 TRP 13 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.35 2b8tC1 TRP 13 HZ3 0.01 0.05 -0.03 -0.04 7.13 7.12 2b8tC1 TRP 13 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2b8tC1 ILE 14 H 0.33 0.16 0.28 -0.55 8.25 8.46 2b8tC1 ILE 14 HA 0.06 0.31 1.17 -0.75 4.18 4.97 2b8tC1 ILE 14 HB 0.12 -0.02 0.18 -0.04 1.89 2.13 2b8tC1 ILE 14 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 2b8tC1 ILE 14 HG13 0.06 -0.06 -0.26 -0.04 1.21 0.91 2b8tC1 ILE 14 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 2b8tC1 ILE 14 HD13 -0.01 0.04 -0.30 -0.04 0.88 0.58 2b8tC1 GLU 15 H 0.14 0.74 0.44 -0.55 8.60 9.37 2b8tC1 GLU 15 HA 0.21 0.20 1.03 -0.75 4.29 4.97 2b8tC1 GLU 15 HB2 0.15 -0.08 0.11 -0.04 2.09 2.23 2b8tC1 GLU 15 HB3 0.16 0.01 0.03 -0.04 1.99 2.15 2b8tC1 GLU 15 HG2 0.44 0.03 -0.15 -0.04 2.34 2.63 2b8tC1 GLU 15 HG3 0.39 0.02 -0.12 -0.04 2.34 2.58 2b8tC1 PHE 16 H 0.19 0.74 0.32 -0.55 8.34 9.04 2b8tC1 PHE 16 HA -0.04 0.23 1.05 -0.75 4.62 5.11 2b8tC1 PHE 16 HB2 -0.06 0.01 -0.15 -0.04 3.15 2.92 2b8tC1 PHE 16 HB3 -0.07 0.04 0.12 -0.04 3.06 3.10 2b8tC1 PHE 16 HD2 -0.34 0.08 -0.11 -0.04 7.28 6.87 2b8tC1 PHE 16 HE2 -1.07 -0.08 -0.21 -0.04 7.38 5.98 2b8tC1 PHE 16 HZ -0.34 -0.03 -0.23 -0.04 7.32 6.68 2b8tC1 ILE 17 H -0.03 0.78 0.43 -0.55 8.25 8.88 2b8tC1 ILE 17 HA -0.22 0.22 1.02 -0.75 4.18 4.45 2b8tC1 ILE 17 HB -0.07 -0.06 0.24 -0.04 1.89 1.96 2b8tC1 ILE 17 HG12 -0.03 0.03 -0.09 -0.04 1.49 1.37 2b8tC1 ILE 17 HG13 -0.00 -0.03 -0.33 -0.04 1.21 0.81 2b8tC1 ILE 17 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.74 2b8tC1 ILE 17 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.61 2b8tC1 THR 18 H -0.32 0.76 0.45 -0.55 8.28 8.63 2b8tC1 THR 18 HA -0.32 0.24 1.00 -0.75 4.39 4.55 2b8tC1 THR 18 HB -1.66 -0.00 -0.33 -0.04 4.32 2.29 2b8tC1 THR 18 HG23 -0.18 0.02 -0.12 -0.04 1.22 0.90 2b8tC1 GLY 19 H -0.09 0.02 0.29 -0.55 8.43 8.11 2b8tC1 GLY 19 HA2 -0.03 0.08 0.43 -0.51 4.01 3.98 2b8tC1 GLY 19 HA3 -0.04 0.34 0.85 -0.51 4.01 4.64 2b8tC1 PRO 20 HA -0.02 0.02 0.31 -0.51 4.44 4.24 2b8tC1 PRO 20 HB2 0.07 0.12 -0.22 -0.04 2.28 2.20 2b8tC1 PRO 20 HB3 0.03 -0.01 -0.56 -0.04 2.02 1.44 2b8tC1 PRO 20 HG2 0.06 0.02 -0.24 -0.04 2.03 1.82 2b8tC1 PRO 20 HG3 0.06 0.02 -0.44 -0.04 2.03 1.63 2b8tC1 PRO 20 HD2 0.00 0.24 0.10 -0.04 3.68 3.99 2b8tC1 PRO 20 HD3 -0.00 0.19 0.20 -0.04 3.65 4.01 2b8tC1 MET 21 H -0.06 0.12 0.04 -0.55 8.47 8.02 2b8tC1 MET 21 HA -0.29 0.00 0.54 -0.75 4.52 4.02 2b8tC1 MET 21 HB2 -0.33 0.04 -0.03 -0.04 2.15 1.79 2b8tC1 MET 21 HB3 -1.16 0.00 0.03 -0.04 2.03 0.86 2b8tC1 MET 21 HG2 -0.34 -0.03 0.04 -0.04 2.63 2.26 2b8tC1 MET 21 HG3 -0.22 -0.02 0.05 -0.04 2.56 2.34 2b8tC1 MET 21 HE3 -0.43 0.04 0.06 -0.04 2.10 1.73 2b8tC1 PHE 22 H -0.41 0.09 0.13 -0.55 8.34 7.59 2b8tC1 PHE 22 HA 0.01 -0.01 0.31 -0.75 4.62 4.18 2b8tC1 PHE 22 HB2 0.04 0.15 0.02 -0.04 3.15 3.31 2b8tC1 PHE 22 HB3 0.03 0.05 0.17 -0.04 3.06 3.26 2b8tC1 PHE 22 HD2 0.04 0.03 -0.16 -0.04 7.28 7.15 2b8tC1 PHE 22 HE2 0.09 -0.01 -0.31 -0.04 7.38 7.11 2b8tC1 PHE 22 HZ 0.11 0.02 -0.30 -0.04 7.32 7.11 2b8tC1 ALA 23 H 0.00 0.10 -0.41 -0.55 8.40 7.54 2b8tC1 ALA 23 HA 0.06 0.28 0.57 -0.75 4.34 4.49 2b8tC1 ALA 23 HB3 0.01 0.01 -0.39 -0.04 1.41 0.99 2b8tC1 GLY 24 H 0.01 -0.09 -0.12 -0.55 8.43 7.69 2b8tC1 GLY 24 HA2 0.02 -0.04 0.22 -0.51 4.01 3.69 2b8tC1 GLY 24 HA3 0.02 0.27 0.45 -0.51 4.01 4.23 2b8tC1 LYS 25 H -0.03 0.05 -0.11 -0.55 8.42 7.77 2b8tC1 LYS 25 HA -0.04 0.19 0.24 -0.75 4.32 3.96 2b8tC1 LYS 25 HB2 -0.06 -0.13 0.03 -0.04 1.87 1.66 2b8tC1 LYS 25 HB3 -0.06 0.03 -0.12 -0.04 1.79 1.59 2b8tC1 LYS 25 HG2 -0.10 0.12 -0.27 -0.04 1.46 1.18 2b8tC1 LYS 25 HG3 -0.07 -0.00 -0.25 -0.04 1.46 1.10 2b8tC1 LYS 25 HD2 -0.12 0.03 -0.13 -0.04 1.69 1.42 2b8tC1 LYS 25 HD3 -0.11 0.11 -0.30 -0.04 1.68 1.34 2b8tC1 LYS 25 HE2 -0.10 -0.12 -0.15 -0.04 2.99 2.58 2b8tC1 LYS 25 HE3 -0.12 -0.10 -0.39 -0.04 2.99 2.34 2b8tC1 THR 26 H -0.03 0.06 -0.10 -0.55 8.28 7.66 2b8tC1 THR 26 HA -0.01 0.09 0.38 -0.75 4.39 4.10 2b8tC1 THR 26 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 2b8tC1 THR 26 HG23 0.00 0.04 -0.07 -0.04 1.22 1.15 2b8tC1 ALA 27 H -0.00 0.00 -0.31 -0.55 8.40 7.55 2b8tC1 ALA 27 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2b8tC1 ALA 27 HB3 0.01 0.06 0.04 -0.04 1.41 1.49 2b8tC1 GLU 28 H -0.00 0.45 -0.23 -0.55 8.60 8.26 2b8tC1 GLU 28 HA 0.01 0.05 0.49 -0.75 4.29 4.08 2b8tC1 GLU 28 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 2b8tC1 GLU 28 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13 2b8tC1 GLU 28 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.24 2b8tC1 GLU 28 HG3 -0.00 -0.01 -0.24 -0.04 2.34 2.05 2b8tC1 LEU 29 H -0.00 0.54 -0.02 -0.55 8.37 8.33 2b8tC1 LEU 29 HA -0.00 0.04 0.45 -0.75 4.35 4.08 2b8tC1 LEU 29 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2b8tC1 LEU 29 HB3 0.01 0.04 0.16 -0.04 1.64 1.80 2b8tC1 LEU 29 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 2b8tC1 LEU 29 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.79 2b8tC1 LEU 29 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.75 2b8tC1 ILE 30 H 0.01 0.71 -0.03 -0.55 8.25 8.39 2b8tC1 ILE 30 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 2b8tC1 ILE 30 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2b8tC1 ILE 30 HG12 0.03 -0.03 -0.00 -0.04 1.49 1.45 2b8tC1 ILE 30 HG13 0.02 0.05 0.05 -0.04 1.21 1.28 2b8tC1 ILE 30 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 2b8tC1 ILE 30 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2b8tC1 ARG 31 H 0.02 0.60 -0.17 -0.55 8.46 8.36 2b8tC1 ARG 31 HA 0.08 -0.01 0.36 -0.75 4.34 4.01 2b8tC1 ARG 31 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 2b8tC1 ARG 31 HB3 0.03 0.08 0.15 -0.04 1.80 2.01 2b8tC1 ARG 31 HG2 0.06 -0.01 -0.12 -0.04 1.67 1.56 2b8tC1 ARG 31 HG3 0.06 -0.03 0.01 -0.04 1.67 1.66 2b8tC1 ARG 31 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2b8tC1 ARG 31 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2b8tC1 ARG 32 H 0.01 0.59 -0.13 -0.55 8.46 8.38 2b8tC1 ARG 32 HA 0.02 0.01 0.37 -0.75 4.34 3.99 2b8tC1 ARG 32 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 2b8tC1 ARG 32 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 2b8tC1 ARG 32 HG2 0.04 -0.02 0.00 -0.04 1.67 1.65 2b8tC1 ARG 32 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 2b8tC1 ARG 32 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.11 2b8tC1 ARG 32 HD3 0.07 -0.01 -0.06 -0.04 3.22 3.17 2b8tC1 LEU 33 H -0.09 0.58 -0.11 -0.55 8.37 8.20 2b8tC1 LEU 33 HA -0.38 0.05 0.46 -0.75 4.35 3.72 2b8tC1 LEU 33 HB2 -0.28 0.07 0.07 -0.04 1.64 1.47 2b8tC1 LEU 33 HB3 -1.59 -0.04 -0.04 -0.04 1.64 -0.08 2b8tC1 LEU 33 HG -0.16 0.06 -0.01 -0.04 1.64 1.49 2b8tC1 LEU 33 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 2b8tC1 LEU 33 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.42 2b8tC1 HIS 34 H 0.05 0.65 -0.13 -0.55 8.41 8.44 2b8tC1 HIS 34 HA 0.06 -0.01 0.38 -0.75 4.63 4.32 2b8tC1 HIS 34 HB2 0.05 0.03 0.09 -0.04 3.26 3.40 2b8tC1 HIS 34 HB3 0.07 0.08 0.10 -0.04 3.20 3.41 2b8tC1 HIS 34 HD2 0.20 0.01 -0.09 -0.04 6.97 7.05 2b8tC1 HIS 34 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2b8tC1 ARG 35 H 0.06 0.42 -0.27 -0.55 8.46 8.12 2b8tC1 ARG 35 HA 0.14 -0.01 0.39 -0.75 4.34 4.11 2b8tC1 ARG 35 HB2 0.04 0.15 0.04 -0.04 1.90 2.08 2b8tC1 ARG 35 HB3 0.06 -0.06 0.02 -0.04 1.80 1.78 2b8tC1 ARG 35 HG2 0.06 -0.09 0.04 -0.04 1.67 1.64 2b8tC1 ARG 35 HG3 0.07 0.31 0.12 -0.04 1.67 2.13 2b8tC1 ARG 35 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.17 2b8tC1 ARG 35 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.13 2b8tC1 LEU 36 H -0.03 0.40 -0.40 -0.55 8.37 7.80 2b8tC1 LEU 36 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 2b8tC1 LEU 36 HB2 0.06 0.22 0.13 -0.04 1.64 2.01 2b8tC1 LEU 36 HB3 0.11 0.15 0.06 -0.04 1.64 1.92 2b8tC1 LEU 36 HG -0.04 0.03 0.06 -0.04 1.64 1.65 2b8tC1 LEU 36 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2b8tC1 LEU 36 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 2b8tC1 GLU 37 H -0.09 0.48 -0.21 -0.55 8.60 8.22 2b8tC1 GLU 37 HA -0.06 0.04 0.30 -0.75 4.29 3.81 2b8tC1 GLU 37 HB2 -0.64 0.09 0.09 -0.04 2.09 1.59 2b8tC1 GLU 37 HB3 -0.24 -0.06 0.09 -0.04 1.99 1.74 2b8tC1 GLU 37 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 2b8tC1 GLU 37 HG3 0.13 0.11 0.13 -0.04 2.34 2.66 2b8tC1 TYR 38 H -0.07 0.36 -0.34 -0.55 8.29 7.69 2b8tC1 TYR 38 HA -0.03 0.09 0.57 -0.75 4.56 4.43 2b8tC1 TYR 38 HB2 -0.04 0.14 0.08 -0.04 3.06 3.20 2b8tC1 TYR 38 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.97 2b8tC1 TYR 38 HD2 -0.09 0.08 0.06 -0.04 7.15 7.15 2b8tC1 TYR 38 HE2 -0.24 -0.02 -0.07 -0.04 6.85 6.49 2b8tC1 ALA 39 H 0.05 0.33 -0.23 -0.55 8.40 8.00 2b8tC1 ALA 39 HA 0.05 0.15 0.76 -0.75 4.34 4.54 2b8tC1 ALA 39 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2b8tC1 ASP 40 H -0.01 0.21 -0.43 -0.55 8.40 7.62 2b8tC1 ASP 40 HA -0.02 0.03 0.24 -0.75 4.63 4.13 2b8tC1 ASP 40 HB2 0.00 0.16 -0.03 -0.04 2.71 2.79 2b8tC1 ASP 40 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 2b8tC1 VAL 41 H 0.03 0.48 -0.14 -0.55 8.24 8.06 2b8tC1 VAL 41 HA 0.02 0.14 0.85 -0.75 4.13 4.39 2b8tC1 VAL 41 HB 0.06 -0.06 0.11 -0.04 2.12 2.18 2b8tC1 VAL 41 HG13 0.05 0.01 -0.09 -0.04 0.97 0.90 2b8tC1 VAL 41 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 2b8tC1 LYS 42 H 0.02 0.20 0.12 -0.55 8.42 8.21 2b8tC1 LYS 42 HA -0.02 0.06 0.44 -0.75 4.32 4.04 2b8tC1 LYS 42 HB2 -0.03 0.02 -0.03 -0.04 1.87 1.79 2b8tC1 LYS 42 HB3 -0.08 0.02 -0.00 -0.04 1.79 1.68 2b8tC1 LYS 42 HG2 -0.03 0.09 -0.05 -0.04 1.46 1.42 2b8tC1 LYS 42 HG3 -0.07 -0.04 -0.05 -0.04 1.46 1.26 2b8tC1 LYS 42 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 2b8tC1 LYS 42 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.46 2b8tC1 LYS 42 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2b8tC1 LYS 42 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.82 2b8tC1 TYR 43 H -0.22 0.22 0.25 -0.55 8.29 7.98 2b8tC1 TYR 43 HA 0.06 0.24 0.81 -0.75 4.56 4.92 2b8tC1 TYR 43 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.02 2b8tC1 TYR 43 HB3 0.02 0.06 -0.09 -0.04 2.98 2.93 2b8tC1 TYR 43 HD2 0.01 0.04 -0.17 -0.04 7.15 7.00 2b8tC1 TYR 43 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 2b8tC1 LEU 44 H 0.23 0.61 0.35 -0.55 8.37 9.02 2b8tC1 LEU 44 HA -0.06 0.14 0.88 -0.75 4.35 4.56 2b8tC1 LEU 44 HB2 0.09 0.02 -0.08 -0.04 1.64 1.64 2b8tC1 LEU 44 HB3 0.30 0.02 0.09 -0.04 1.64 2.00 2b8tC1 LEU 44 HG -0.47 0.04 -0.18 -0.04 1.64 0.99 2b8tC1 LEU 44 HD13 -0.15 -0.01 0.08 -0.04 0.93 0.80 2b8tC1 LEU 44 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 2b8tC1 VAL 45 H -0.09 0.26 0.21 -0.55 8.24 8.08 2b8tC1 VAL 45 HA 0.10 0.21 0.97 -0.75 4.13 4.66 2b8tC1 VAL 45 HB -0.01 0.13 0.02 -0.04 2.12 2.22 2b8tC1 VAL 45 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 2b8tC1 VAL 45 HG23 0.18 -0.02 -0.11 -0.04 0.95 0.97 2b8tC1 PHE 46 H 0.23 0.68 0.36 -0.55 8.34 9.06 2b8tC1 PHE 46 HA -0.03 0.23 0.91 -0.75 4.62 4.97 2b8tC1 PHE 46 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 2b8tC1 PHE 46 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 2b8tC1 PHE 46 HD2 -0.09 0.07 -0.08 -0.04 7.28 7.14 2b8tC1 PHE 46 HE2 -0.25 0.02 -0.08 -0.04 7.38 7.02 2b8tC1 PHE 46 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2b8tC1 LYS 47 H 0.15 0.72 0.29 -0.55 8.42 9.03 2b8tC1 LYS 47 HA 0.14 0.17 0.60 -0.75 4.32 4.48 2b8tC1 LYS 47 HB2 0.01 0.03 0.03 -0.04 1.87 1.91 2b8tC1 LYS 47 HB3 0.04 -0.05 -0.18 -0.04 1.79 1.56 2b8tC1 LYS 47 HG2 0.00 0.02 -0.31 -0.04 1.46 1.13 2b8tC1 LYS 47 HG3 -0.01 0.08 -0.26 -0.04 1.46 1.23 2b8tC1 LYS 47 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2b8tC1 LYS 47 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.46 2b8tC1 LYS 47 HE2 -0.03 0.07 -0.17 -0.04 2.99 2.83 2b8tC1 LYS 47 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.82 2b8tC1 PRO 48 HA -0.22 0.23 0.61 -0.51 4.44 4.55 2b8tC1 PRO 48 HB2 -0.37 0.10 -0.12 -0.04 2.28 1.85 2b8tC1 PRO 48 HB3 -1.37 -0.04 -0.08 -0.04 2.02 0.49 2b8tC1 PRO 48 HG2 -0.09 -0.03 -0.02 -0.04 2.03 1.85 2b8tC1 PRO 48 HG3 -0.46 0.08 0.01 -0.04 2.03 1.62 2b8tC1 PRO 48 HD2 -0.06 0.07 0.17 -0.04 3.68 3.82 2b8tC1 PRO 48 HD3 -0.21 0.15 0.07 -0.04 3.65 3.62 2b8tC1 LYS 49 H -0.12 0.25 0.18 -0.55 8.42 8.18 2b8tC1 LYS 49 HA -0.07 0.05 0.50 -0.75 4.32 4.04 2b8tC1 LYS 49 HB2 -0.04 0.01 -0.05 -0.04 1.87 1.75 2b8tC1 LYS 49 HB3 -0.07 -0.01 0.14 -0.04 1.79 1.81 2b8tC1 LYS 49 HG2 -0.06 -0.02 -0.27 -0.04 1.46 1.07 2b8tC1 LYS 49 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 2b8tC1 LYS 49 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.54 2b8tC1 LYS 49 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 2b8tC1 LYS 49 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.81 2b8tC1 LYS 49 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 2b8tC1 ILE 50 H -0.10 0.24 0.17 -0.55 8.25 8.02 2b8tC1 ILE 50 HA -0.27 0.14 0.89 -0.75 4.18 4.19 2b8tC1 ILE 50 HB -0.11 0.02 0.09 -0.04 1.89 1.85 2b8tC1 ILE 50 HG12 -0.62 -0.02 -0.14 -0.04 1.49 0.66 2b8tC1 ILE 50 HG13 -0.21 0.08 -0.59 -0.04 1.21 0.45 2b8tC1 ILE 50 HG23 -0.20 -0.03 -0.12 -0.04 0.93 0.54 2b8tC1 ILE 50 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 2b8tC1 ASP 51 H -0.15 0.19 0.03 -0.55 8.40 7.92 2b8tC1 ASP 51 HA -0.05 0.15 0.32 -0.75 4.63 4.29 2b8tC1 ASP 51 HB2 -0.07 0.03 0.06 -0.04 2.71 2.70 2b8tC1 ASP 51 HB3 -0.06 -0.02 0.08 -0.04 2.70 2.66 2b8tC1 SER 60 HA 0.02 -0.14 0.17 -0.75 4.49 3.78 2b8tC1 SER 60 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 2b8tC1 SER 60 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2b8tC1 ARG 61 H 0.02 -0.01 0.05 -0.55 8.46 7.97 2b8tC1 ARG 61 HA 0.01 0.13 0.74 -0.75 4.34 4.47 2b8tC1 ARG 61 HB2 0.01 -0.01 0.06 -0.04 1.90 1.93 2b8tC1 ARG 61 HB3 0.01 -0.03 0.16 -0.04 1.80 1.90 2b8tC1 ARG 61 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 2b8tC1 ARG 61 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 2b8tC1 ARG 61 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2b8tC1 ARG 61 HD3 0.01 0.03 0.08 -0.04 3.22 3.30 2b8tC1 THR 62 H 0.00 0.05 0.11 -0.55 8.28 7.90 2b8tC1 THR 62 HA 0.00 0.10 0.45 -0.75 4.39 4.19 2b8tC1 THR 62 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2b8tC1 THR 62 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2b8tC1 GLY 63 H -0.00 0.15 0.13 -0.55 8.43 8.16 2b8tC1 GLY 63 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2b8tC1 GLY 63 HA3 -0.00 0.17 0.59 -0.51 4.01 4.26 2b8tC1 THR 64 H -0.02 0.19 0.11 -0.55 8.28 8.01 2b8tC1 THR 64 HA -0.01 0.13 0.83 -0.75 4.39 4.59 2b8tC1 THR 64 HB -0.03 -0.00 0.08 -0.04 4.32 4.33 2b8tC1 THR 64 HG23 -0.01 0.07 -0.01 -0.04 1.22 1.24 2b8tC1 SER 65 H -0.00 0.13 0.08 -0.55 8.46 8.12 2b8tC1 SER 65 HA 0.01 0.07 0.60 -0.75 4.49 4.42 2b8tC1 SER 65 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2b8tC1 SER 65 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2b8tC1 LEU 66 H 0.02 0.03 0.06 -0.55 8.37 7.93 2b8tC1 LEU 66 HA 0.04 0.18 0.53 -0.75 4.35 4.36 2b8tC1 LEU 66 HB2 0.03 -0.11 0.06 -0.04 1.64 1.58 2b8tC1 LEU 66 HB3 0.06 0.11 -0.16 -0.04 1.64 1.60 2b8tC1 LEU 66 HG 0.06 -0.02 -0.03 -0.04 1.64 1.60 2b8tC1 LEU 66 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 2b8tC1 LEU 66 HD23 0.19 0.03 -0.06 -0.04 0.89 1.01 2b8tC1 PRO 67 HA -0.03 0.03 0.59 -0.51 4.44 4.51 2b8tC1 PRO 67 HB2 -0.07 0.02 0.06 -0.04 2.28 2.24 2b8tC1 PRO 67 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2b8tC1 PRO 67 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 2b8tC1 PRO 67 HG3 -0.02 0.04 0.07 -0.04 2.03 2.07 2b8tC1 PRO 67 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2b8tC1 PRO 67 HD3 0.01 0.36 0.31 -0.04 3.65 4.29 2b8tC1 SER 68 H -0.06 0.20 0.14 -0.55 8.46 8.20 2b8tC1 SER 68 HA -0.16 0.24 0.85 -0.75 4.49 4.67 2b8tC1 SER 68 HB2 -0.06 -0.01 -0.51 -0.04 3.95 3.33 2b8tC1 SER 68 HB3 -0.03 -0.00 -0.52 -0.04 3.93 3.34 2b8tC1 VAL 69 H -0.43 0.67 0.33 -0.55 8.24 8.26 2b8tC1 VAL 69 HA -0.19 0.04 0.63 -0.75 4.13 3.86 2b8tC1 VAL 69 HB -0.92 -0.03 0.14 -0.04 2.12 1.27 2b8tC1 VAL 69 HG13 -0.38 0.01 -0.11 -0.04 0.97 0.46 2b8tC1 VAL 69 HG23 -0.70 0.02 0.02 -0.04 0.95 0.24 2b8tC1 GLU 70 H -0.05 0.14 0.20 -0.55 8.60 8.34 2b8tC1 GLU 70 HA 0.02 0.29 0.74 -0.75 4.29 4.58 2b8tC1 GLU 70 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 2b8tC1 GLU 70 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2b8tC1 GLU 70 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.01 2b8tC1 GLU 70 HG3 -0.03 0.13 -0.19 -0.04 2.34 2.21 2b8tC1 VAL 71 H 0.09 0.64 0.27 -0.55 8.24 8.69 2b8tC1 VAL 71 HA 0.08 0.15 0.85 -0.75 4.13 4.46 2b8tC1 VAL 71 HB 0.12 -0.09 0.00 -0.04 2.12 2.12 2b8tC1 VAL 71 HG13 0.18 0.02 -0.34 -0.04 0.97 0.79 2b8tC1 VAL 71 HG23 0.31 0.02 -0.19 -0.04 0.95 1.05 2b8tC1 GLU 72 H 0.06 0.15 0.16 -0.55 8.60 8.42 2b8tC1 GLU 72 HA 0.02 0.13 0.75 -0.75 4.29 4.42 2b8tC1 GLU 72 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2b8tC1 GLU 72 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 2b8tC1 GLU 72 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 2b8tC1 GLU 72 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2b8tC1 SER 73 H 0.10 0.12 0.03 -0.55 8.46 8.17 2b8tC1 SER 73 HA 0.22 0.19 0.62 -0.75 4.49 4.77 2b8tC1 SER 73 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 2b8tC1 SER 73 HB3 0.05 0.15 -0.14 -0.04 3.93 3.95 2b8tC1 ALA 74 H 0.06 0.11 0.10 -0.55 8.40 8.13 2b8tC1 ALA 74 HA -0.48 0.14 0.36 -0.75 4.34 3.61 2b8tC1 ALA 74 HB3 -0.36 0.02 -0.07 -0.04 1.41 0.95 2b8tC1 PRO 75 HA -0.14 0.11 0.51 -0.51 4.44 4.41 2b8tC1 PRO 75 HB2 -0.05 0.04 -0.09 -0.04 2.28 2.14 2b8tC1 PRO 75 HB3 -0.07 0.10 0.05 -0.04 2.02 2.06 2b8tC1 PRO 75 HG2 -0.04 0.07 0.02 -0.04 2.03 2.04 2b8tC1 PRO 75 HG3 -0.08 0.10 0.03 -0.04 2.03 2.05 2b8tC1 PRO 75 HD2 -0.03 0.01 -0.02 -0.04 3.68 3.60 2b8tC1 PRO 75 HD3 -0.09 0.04 0.05 -0.04 3.65 3.61 2b8tC1 GLU 76 H -0.05 0.24 -0.55 -0.55 8.60 7.69 2b8tC1 GLU 76 HA -0.02 0.06 0.38 -0.75 4.29 3.96 2b8tC1 GLU 76 HB2 0.03 0.17 0.08 -0.04 2.09 2.33 2b8tC1 GLU 76 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 2b8tC1 GLU 76 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 2b8tC1 GLU 76 HG3 0.03 -0.07 0.05 -0.04 2.34 2.30 2b8tC1 ILE 77 H -0.22 0.43 -0.35 -0.55 8.25 7.55 2b8tC1 ILE 77 HA -0.62 0.07 0.45 -0.75 4.18 3.33 2b8tC1 ILE 77 HB -0.47 0.11 0.11 -0.04 1.89 1.59 2b8tC1 ILE 77 HG12 -0.82 0.00 -0.03 -0.04 1.49 0.60 2b8tC1 ILE 77 HG13 -0.33 -0.04 0.03 -0.04 1.21 0.83 2b8tC1 ILE 77 HG23 -1.13 0.01 -0.15 -0.04 0.93 -0.38 2b8tC1 ILE 77 HD13 -0.47 -0.01 -0.04 -0.04 0.88 0.32 2b8tC1 LEU 78 H -0.24 0.18 -0.12 -0.55 8.37 7.64 2b8tC1 LEU 78 HA -0.27 0.12 0.45 -0.75 4.35 3.89 2b8tC1 LEU 78 HB2 -0.14 0.05 0.12 -0.04 1.64 1.63 2b8tC1 LEU 78 HB3 -0.14 0.04 -0.01 -0.04 1.64 1.49 2b8tC1 LEU 78 HG -0.22 -0.07 0.04 -0.04 1.64 1.35 2b8tC1 LEU 78 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.74 2b8tC1 LEU 78 HD23 -0.28 0.03 -0.07 -0.04 0.89 0.53 2b8tC1 ASN 79 H -0.09 0.37 -0.11 -0.55 8.53 8.16 2b8tC1 ASN 79 HA -0.04 0.06 0.42 -0.75 4.76 4.44 2b8tC1 ASN 79 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 2b8tC1 ASN 79 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.72 2b8tC1 ASN 79 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.84 2b8tC1 ASN 79 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 2b8tC1 TYR 80 H 0.08 0.42 -0.35 -0.55 8.29 7.89 2b8tC1 TYR 80 HA 0.04 -0.03 0.43 -0.75 4.56 4.25 2b8tC1 TYR 80 HB2 0.13 0.04 0.11 -0.04 3.06 3.31 2b8tC1 TYR 80 HB3 0.13 0.16 0.11 -0.04 2.98 3.33 2b8tC1 TYR 80 HD2 0.24 0.03 -0.17 -0.04 7.15 7.21 2b8tC1 TYR 80 HE2 0.15 0.01 -0.10 -0.04 6.85 6.86 2b8tC1 ILE 81 H -0.10 0.40 -0.14 -0.55 8.25 7.85 2b8tC1 ILE 81 HA -0.64 0.02 0.43 -0.75 4.18 3.23 2b8tC1 ILE 81 HB -0.38 0.04 0.13 -0.04 1.89 1.64 2b8tC1 ILE 81 HG12 -1.40 -0.00 -0.03 -0.04 1.49 0.02 2b8tC1 ILE 81 HG13 -0.38 0.05 0.04 -0.04 1.21 0.89 2b8tC1 ILE 81 HG23 -0.62 0.01 -0.10 -0.04 0.93 0.18 2b8tC1 ILE 81 HD13 -0.67 -0.03 -0.11 -0.04 0.88 0.03 2b8tC1 MET 82 H -0.10 0.37 -0.29 -0.55 8.47 7.91 2b8tC1 MET 82 HA -0.01 0.10 0.54 -0.75 4.52 4.39 2b8tC1 MET 82 HB2 -0.05 0.04 0.07 -0.04 2.15 2.17 2b8tC1 MET 82 HB3 -0.03 -0.08 0.09 -0.04 2.03 1.97 2b8tC1 MET 82 HG2 -0.04 0.00 -0.02 -0.04 2.63 2.53 2b8tC1 MET 82 HG3 -0.08 0.18 -0.00 -0.04 2.56 2.61 2b8tC1 MET 82 HE3 -0.05 -0.02 -0.18 -0.04 2.10 1.81 2b8tC1 SER 83 H -0.08 0.29 -0.51 -0.55 8.46 7.60 2b8tC1 SER 83 HA -0.04 0.08 0.61 -0.75 4.49 4.38 2b8tC1 SER 83 HB2 -0.10 -0.13 0.16 -0.04 3.95 3.84 2b8tC1 SER 83 HB3 -0.10 0.17 0.13 -0.04 3.93 4.09 2b8tC1 ASN 84 H -0.05 0.10 0.17 -0.55 8.53 8.20 2b8tC1 ASN 84 HA -0.01 0.18 0.47 -0.75 4.76 4.64 2b8tC1 ASN 84 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.84 2b8tC1 ASN 84 HB3 -0.02 0.02 0.09 -0.04 2.79 2.83 2b8tC1 ASN 84 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 2b8tC1 ASN 84 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.70 2b8tC1 SER 85 H -0.16 -0.01 -0.43 -0.55 8.46 7.31 2b8tC1 SER 85 HA -0.07 0.07 0.48 -0.75 4.49 4.21 2b8tC1 SER 85 HB2 -0.64 0.04 0.01 -0.04 3.95 3.32 2b8tC1 SER 85 HB3 -0.19 -0.01 -0.01 -0.04 3.93 3.67 2b8tC1 PHE 86 H -0.03 0.40 -0.24 -0.55 8.34 7.92 2b8tC1 PHE 86 HA 0.05 -0.02 0.56 -0.75 4.62 4.45 2b8tC1 PHE 86 HB2 -0.05 0.04 -0.01 -0.04 3.15 3.10 2b8tC1 PHE 86 HB3 -0.02 0.27 0.12 -0.04 3.06 3.39 2b8tC1 PHE 86 HD2 0.21 -0.01 -0.15 -0.04 7.28 7.29 2b8tC1 PHE 86 HE2 0.21 -0.01 -0.07 -0.04 7.38 7.47 2b8tC1 PHE 86 HZ 0.25 0.11 -0.09 -0.04 7.32 7.55 2b8tC1 ASN 87 H -0.47 0.12 0.15 -0.55 8.53 7.79 2b8tC1 ASN 87 HA -0.17 0.10 0.69 -0.75 4.76 4.63 2b8tC1 ASN 87 HB2 -0.18 0.08 0.12 -0.04 2.88 2.86 2b8tC1 ASN 87 HB3 -0.32 -0.03 0.18 -0.04 2.79 2.57 2b8tC1 ASN 87 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.92 2b8tC1 ASN 87 HD22 -0.09 0.04 0.02 -0.04 7.74 7.67 2b8tC1 ASP 88 H -0.07 0.20 0.16 -0.55 8.40 8.14 2b8tC1 ASP 88 HA 0.15 0.17 0.23 -0.75 4.63 4.43 2b8tC1 ASP 88 HB2 0.10 0.04 0.11 -0.04 2.71 2.92 2b8tC1 ASP 88 HB3 0.09 0.09 0.10 -0.04 2.70 2.94 2b8tC1 GLU 89 H -0.10 -0.02 -0.45 -0.55 8.60 7.47 2b8tC1 GLU 89 HA -0.02 0.15 0.61 -0.75 4.29 4.28 2b8tC1 GLU 89 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 2b8tC1 GLU 89 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2b8tC1 GLU 89 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 2b8tC1 GLU 89 HG3 -0.04 -0.08 -0.03 -0.04 2.34 2.16 2b8tC1 THR 90 H -0.20 0.52 -0.19 -0.55 8.28 7.86 2b8tC1 THR 90 HA 0.02 0.02 0.48 -0.75 4.39 4.15 2b8tC1 THR 90 HB -0.26 0.07 0.09 -0.04 4.32 4.17 2b8tC1 THR 90 HG23 0.21 -0.03 -0.26 -0.04 1.22 1.10 2b8tC1 LYS 91 H 0.10 0.21 0.26 -0.55 8.42 8.44 2b8tC1 LYS 91 HA 0.24 0.23 0.85 -0.75 4.32 4.89 2b8tC1 LYS 91 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 2b8tC1 LYS 91 HB3 -0.16 0.06 0.23 -0.04 1.79 1.88 2b8tC1 LYS 91 HG2 -0.05 0.04 -0.47 -0.04 1.46 0.94 2b8tC1 LYS 91 HG3 -0.13 -0.05 -0.03 -0.04 1.46 1.20 2b8tC1 LYS 91 HD2 -0.59 0.04 -0.06 -0.04 1.69 1.05 2b8tC1 LYS 91 HD3 -0.87 0.01 0.02 -0.04 1.68 0.79 2b8tC1 LYS 91 HE2 -0.14 -0.07 -0.04 -0.04 2.99 2.70 2b8tC1 LYS 91 HE3 -0.34 -0.03 -0.01 -0.04 2.99 2.57 2b8tC1 VAL 92 H 0.20 0.21 0.17 -0.55 8.24 8.26 2b8tC1 VAL 92 HA 0.06 0.29 1.07 -0.75 4.13 4.80 2b8tC1 VAL 92 HB 0.16 0.00 0.17 -0.04 2.12 2.41 2b8tC1 VAL 92 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2b8tC1 VAL 92 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2b8tC1 ILE 93 H 0.06 0.81 0.35 -0.55 8.25 8.93 2b8tC1 ILE 93 HA 0.19 0.24 1.10 -0.75 4.18 4.96 2b8tC1 ILE 93 HB -0.04 -0.05 0.09 -0.04 1.89 1.84 2b8tC1 ILE 93 HG12 -0.00 0.01 -0.30 -0.04 1.49 1.16 2b8tC1 ILE 93 HG13 -0.38 -0.03 -0.13 -0.04 1.21 0.62 2b8tC1 ILE 93 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 2b8tC1 ILE 93 HD13 0.16 0.04 -0.17 -0.04 0.88 0.87 2b8tC1 GLY 94 H 0.18 0.62 0.27 -0.55 8.43 8.95 2b8tC1 GLY 94 HA2 0.06 0.30 1.01 -0.51 4.01 4.86 2b8tC1 GLY 94 HA3 0.10 -0.06 0.34 -0.51 4.01 3.88 2b8tC1 ILE 95 H 0.07 0.65 0.40 -0.55 8.25 8.82 2b8tC1 ILE 95 HA 0.16 0.29 0.82 -0.75 4.18 4.69 2b8tC1 ILE 95 HB 0.04 -0.09 0.09 -0.04 1.89 1.89 2b8tC1 ILE 95 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 2b8tC1 ILE 95 HG13 0.03 -0.00 -0.70 -0.04 1.21 0.50 2b8tC1 ILE 95 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.95 2b8tC1 ILE 95 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.52 2b8tC1 ASP 96 H 0.12 0.54 0.31 -0.55 8.40 8.82 2b8tC1 ASP 96 HA 0.05 0.14 1.09 -0.75 4.63 5.15 2b8tC1 ASP 96 HB2 0.04 0.03 -0.01 -0.04 2.71 2.74 2b8tC1 ASP 96 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 2b8tC1 GLU 97 H -0.02 0.07 0.14 -0.55 8.60 8.25 2b8tC1 GLU 97 HA -0.15 -0.10 0.40 -0.75 4.29 3.68 2b8tC1 GLU 97 HB2 0.04 0.19 0.01 -0.04 2.09 2.30 2b8tC1 GLU 97 HB3 0.11 -0.04 0.20 -0.04 1.99 2.21 2b8tC1 GLU 97 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.18 2b8tC1 GLU 97 HG3 0.07 0.09 -0.04 -0.04 2.34 2.41 2b8tC1 VAL 98 H -0.01 0.53 0.04 -0.55 8.24 8.25 2b8tC1 VAL 98 HA 0.27 0.11 0.12 -0.75 4.13 3.88 2b8tC1 VAL 98 HB 0.09 0.12 -0.12 -0.04 2.12 2.17 2b8tC1 VAL 98 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.63 2b8tC1 VAL 98 HG23 0.07 -0.00 -0.09 -0.04 0.95 0.89 2b8tC1 GLN 99 H -0.30 -0.06 -0.34 -0.55 8.47 7.22 2b8tC1 GLN 99 HA -0.18 0.11 0.30 -0.75 4.36 3.84 2b8tC1 GLN 99 HB2 -0.81 0.06 -0.04 -0.04 2.15 1.33 2b8tC1 GLN 99 HB3 -0.48 0.01 0.08 -0.04 2.02 1.59 2b8tC1 GLN 99 HG2 -1.92 0.11 -0.41 -0.04 2.40 0.14 2b8tC1 GLN 99 HG3 -2.55 0.01 -0.10 -0.04 2.39 -0.29 2b8tC1 GLN 99 HE21 -0.60 -0.05 0.03 -0.04 6.97 6.31 2b8tC1 GLN 99 HE22 -1.93 0.08 -0.04 -0.04 7.69 5.76 2b8tC1 PHE 100 H -0.33 0.42 -0.33 -0.55 8.34 7.54 2b8tC1 PHE 100 HA -0.13 0.09 0.69 -0.75 4.62 4.52 2b8tC1 PHE 100 HB2 -0.33 0.14 0.06 -0.04 3.15 2.98 2b8tC1 PHE 100 HB3 -0.21 -0.01 0.06 -0.04 3.06 2.86 2b8tC1 PHE 100 HD2 -0.11 0.08 0.02 -0.04 7.28 7.22 2b8tC1 PHE 100 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2b8tC1 PHE 100 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 2b8tC1 PHE 101 H 0.02 0.41 -0.16 -0.55 8.34 8.06 2b8tC1 PHE 101 HA 0.03 0.04 0.67 -0.75 4.62 4.61 2b8tC1 PHE 101 HB2 -0.04 0.24 0.13 -0.04 3.15 3.44 2b8tC1 PHE 101 HB3 -0.03 -0.14 0.15 -0.04 3.06 3.01 2b8tC1 PHE 101 HD2 -0.03 -0.04 0.02 -0.04 7.28 7.20 2b8tC1 PHE 101 HE2 -0.01 0.02 -0.32 -0.04 7.38 7.03 2b8tC1 PHE 101 HZ 0.01 0.02 -0.35 -0.04 7.32 6.96 2b8tC1 ASP 102 H 0.21 -0.03 0.16 -0.55 8.40 8.18 2b8tC1 ASP 102 HA 0.10 0.32 0.85 -0.75 4.63 5.13 2b8tC1 ASP 102 HB2 0.06 -0.08 0.23 -0.04 2.71 2.88 2b8tC1 ASP 102 HB3 0.08 0.15 0.11 -0.04 2.70 3.00 2b8tC1 ASP 103 H 0.04 0.22 0.15 -0.55 8.40 8.26 2b8tC1 ASP 103 HA 0.02 0.11 0.29 -0.75 4.63 4.31 2b8tC1 ASP 103 HB2 0.03 0.07 0.14 -0.04 2.71 2.90 2b8tC1 ASP 103 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 2b8tC1 ARG 104 H 0.00 0.05 -0.37 -0.55 8.46 7.59 2b8tC1 ARG 104 HA -0.05 0.10 0.28 -0.75 4.34 3.92 2b8tC1 ARG 104 HB2 -0.04 -0.07 0.04 -0.04 1.90 1.79 2b8tC1 ARG 104 HB3 -0.07 0.04 0.07 -0.04 1.80 1.80 2b8tC1 ARG 104 HG2 -0.03 0.08 0.02 -0.04 1.67 1.71 2b8tC1 ARG 104 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 2b8tC1 ARG 104 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2b8tC1 ARG 104 HD3 -0.01 0.08 0.02 -0.04 3.22 3.27 2b8tC1 ILE 105 H -0.08 0.44 -0.39 -0.55 8.25 7.67 2b8tC1 ILE 105 HA -0.29 0.00 0.44 -0.75 4.18 3.58 2b8tC1 ILE 105 HB -0.25 -0.04 0.07 -0.04 1.89 1.63 2b8tC1 ILE 105 HG12 -0.21 0.05 -0.08 -0.04 1.49 1.22 2b8tC1 ILE 105 HG13 -0.26 -0.02 -0.08 -0.04 1.21 0.81 2b8tC1 ILE 105 HG23 -0.06 0.06 -0.14 -0.04 0.93 0.75 2b8tC1 ILE 105 HD13 -0.88 -0.00 -0.01 -0.04 0.88 -0.05 2b8tC1 CYS 106 H -0.09 0.45 -0.16 -0.55 8.50 8.15 2b8tC1 CYS 106 HA -0.14 0.08 0.26 -0.75 4.58 4.03 2b8tC1 CYS 106 HB2 -0.06 0.01 0.10 -0.04 2.97 2.98 2b8tC1 CYS 106 HB3 -0.14 0.06 -0.05 -0.04 2.97 2.79 2b8tC1 GLU 107 H -0.14 0.13 -0.12 -0.55 8.60 7.92 2b8tC1 GLU 107 HA -0.21 0.09 0.43 -0.75 4.29 3.84 2b8tC1 GLU 107 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.00 2b8tC1 GLU 107 HB3 -0.12 0.06 0.06 -0.04 1.99 1.95 2b8tC1 GLU 107 HG2 -0.10 0.02 -0.15 -0.04 2.34 2.07 2b8tC1 GLU 107 HG3 -0.11 0.03 0.02 -0.04 2.34 2.24 2b8tC1 VAL 108 H -0.18 0.29 -0.31 -0.55 8.24 7.49 2b8tC1 VAL 108 HA -0.18 0.04 0.37 -0.75 4.13 3.60 2b8tC1 VAL 108 HB -0.27 0.05 0.11 -0.04 2.12 1.97 2b8tC1 VAL 108 HG13 -0.31 0.02 -0.16 -0.04 0.97 0.47 2b8tC1 VAL 108 HG23 -0.21 0.01 -0.22 -0.04 0.95 0.49 2b8tC1 ALA 109 H -0.20 0.60 -0.08 -0.55 8.40 8.18 2b8tC1 ALA 109 HA -0.16 0.02 0.34 -0.75 4.34 3.78 2b8tC1 ALA 109 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2b8tC1 ASN 110 H -0.20 0.57 -0.13 -0.55 8.53 8.22 2b8tC1 ASN 110 HA -0.10 0.07 0.40 -0.75 4.76 4.38 2b8tC1 ASN 110 HB2 -0.25 0.01 0.13 -0.04 2.88 2.72 2b8tC1 ASN 110 HB3 -0.17 -0.01 -0.04 -0.04 2.79 2.53 2b8tC1 ASN 110 HD21 -2.30 -0.05 -0.08 -0.04 7.03 4.55 2b8tC1 ASN 110 HD22 -0.71 -0.08 -0.15 -0.04 7.74 6.75 2b8tC1 ILE 111 H -0.13 0.51 -0.18 -0.55 8.25 7.91 2b8tC1 ILE 111 HA -0.05 0.03 0.39 -0.75 4.18 3.80 2b8tC1 ILE 111 HB -0.11 0.10 0.16 -0.04 1.89 2.00 2b8tC1 ILE 111 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.38 2b8tC1 ILE 111 HG13 -0.10 0.01 0.05 -0.04 1.21 1.13 2b8tC1 ILE 111 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2b8tC1 ILE 111 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.66 2b8tC1 LEU 112 H -0.12 0.55 -0.08 -0.55 8.37 8.17 2b8tC1 LEU 112 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2b8tC1 LEU 112 HB2 -0.13 0.10 0.09 -0.04 1.64 1.65 2b8tC1 LEU 112 HB3 -0.16 -0.02 -0.11 -0.04 1.64 1.31 2b8tC1 LEU 112 HG -0.27 0.09 0.01 -0.04 1.64 1.44 2b8tC1 LEU 112 HD13 -0.32 -0.04 -0.16 -0.04 0.93 0.37 2b8tC1 LEU 112 HD23 -0.71 -0.01 -0.08 -0.04 0.89 0.05 2b8tC1 ALA 113 H -0.02 0.52 -0.21 -0.55 8.40 8.14 2b8tC1 ALA 113 HA 0.03 0.25 0.43 -0.75 4.34 4.30 2b8tC1 ALA 113 HB3 0.03 0.00 -0.07 -0.04 1.41 1.33 2b8tC1 GLU 114 H 0.01 0.52 -0.14 -0.55 8.60 8.45 2b8tC1 GLU 114 HA 0.03 0.09 0.54 -0.75 4.29 4.20 2b8tC1 GLU 114 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 2b8tC1 GLU 114 HB3 0.01 -0.08 0.09 -0.04 1.99 1.96 2b8tC1 GLU 114 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2b8tC1 GLU 114 HG3 0.00 0.10 0.05 -0.04 2.34 2.45 2b8tC1 ASN 115 H 0.08 0.34 -0.55 -0.55 8.53 7.85 2b8tC1 ASN 115 HA 0.01 0.15 0.87 -0.75 4.76 5.03 2b8tC1 ASN 115 HB2 0.16 0.11 0.13 -0.04 2.88 3.24 2b8tC1 ASN 115 HB3 0.10 -0.07 0.20 -0.04 2.79 2.98 2b8tC1 ASN 115 HD21 0.01 -0.13 -0.06 -0.04 7.03 6.80 2b8tC1 ASN 115 HD22 0.02 0.40 -0.00 -0.04 7.74 8.11 2b8tC1 GLY 116 H -0.00 0.36 -0.26 -0.55 8.43 7.98 2b8tC1 GLY 116 HA2 -0.08 0.08 0.08 -0.51 4.01 3.58 2b8tC1 GLY 116 HA3 -0.21 0.06 0.43 -0.51 4.01 3.78 2b8tC1 PHE 117 H 0.09 0.42 -0.08 -0.55 8.34 8.22 2b8tC1 PHE 117 HA -0.10 0.31 0.86 -0.75 4.62 4.93 2b8tC1 PHE 117 HB2 -0.09 -0.05 -0.23 -0.04 3.15 2.75 2b8tC1 PHE 117 HB3 -0.08 -0.04 -0.21 -0.04 3.06 2.69 2b8tC1 PHE 117 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 2b8tC1 PHE 117 HE2 0.11 0.14 -0.00 -0.04 7.38 7.58 2b8tC1 PHE 117 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.26 2b8tC1 VAL 118 H -0.13 0.64 0.43 -0.55 8.24 8.63 2b8tC1 VAL 118 HA -0.70 0.09 1.01 -0.75 4.13 3.77 2b8tC1 VAL 118 HB -0.33 -0.01 0.24 -0.04 2.12 1.97 2b8tC1 VAL 118 HG13 -0.66 -0.02 -0.13 -0.04 0.97 0.11 2b8tC1 VAL 118 HG23 -1.28 0.02 0.03 -0.04 0.95 -0.32 2b8tC1 VAL 119 H -0.25 0.69 0.37 -0.55 8.24 8.50 2b8tC1 VAL 119 HA -0.05 0.29 1.09 -0.75 4.13 4.71 2b8tC1 VAL 119 HB -0.05 -0.05 0.18 -0.04 2.12 2.15 2b8tC1 VAL 119 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 2b8tC1 VAL 119 HG23 -0.07 0.05 -0.21 -0.04 0.95 0.67 2b8tC1 ILE 120 H -0.00 0.71 0.35 -0.55 8.25 8.76 2b8tC1 ILE 120 HA 0.06 0.21 1.12 -0.75 4.18 4.81 2b8tC1 ILE 120 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 2b8tC1 ILE 120 HG12 0.04 0.02 -0.23 -0.04 1.49 1.28 2b8tC1 ILE 120 HG13 -0.04 0.02 -0.28 -0.04 1.21 0.87 2b8tC1 ILE 120 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2b8tC1 ILE 120 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 2b8tC1 ILE 121 H 0.11 0.76 0.38 -0.55 8.25 8.95 2b8tC1 ILE 121 HA 0.07 0.22 1.02 -0.75 4.18 4.73 2b8tC1 ILE 121 HB 0.13 0.04 0.14 -0.04 1.89 2.16 2b8tC1 ILE 121 HG12 -0.02 -0.00 -0.20 -0.04 1.49 1.24 2b8tC1 ILE 121 HG13 0.01 0.01 -0.36 -0.04 1.21 0.84 2b8tC1 ILE 121 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 2b8tC1 ILE 121 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.60 2b8tC1 SER 122 H 0.08 0.81 0.51 -0.55 8.46 9.32 2b8tC1 SER 122 HA 0.03 0.41 1.08 -0.75 4.49 5.24 2b8tC1 SER 122 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 2b8tC1 SER 122 HB3 0.01 -0.10 0.18 -0.04 3.93 3.99 2b8tC1 GLY 123 H -0.04 0.72 0.35 -0.55 8.43 8.91 2b8tC1 GLY 123 HA2 -0.10 -0.10 0.40 -0.51 4.01 3.70 2b8tC1 GLY 123 HA3 -0.02 -0.01 0.43 -0.51 4.01 3.91 2b8tC1 LEU 124 H -0.25 0.02 0.13 -0.55 8.37 7.73 2b8tC1 LEU 124 HA -0.07 0.30 0.62 -0.75 4.35 4.45 2b8tC1 LEU 124 HB2 -0.24 -0.05 0.08 -0.04 1.64 1.39 2b8tC1 LEU 124 HB3 0.07 0.14 0.00 -0.04 1.64 1.81 2b8tC1 LEU 124 HG -0.19 -0.12 0.03 -0.04 1.64 1.31 2b8tC1 LEU 124 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 2b8tC1 LEU 124 HD23 -0.09 0.08 -0.05 -0.04 0.89 0.79 2b8tC1 ASP 125 H 0.02 0.18 0.22 -0.55 8.40 8.26 2b8tC1 ASP 125 HA 0.19 0.14 0.72 -0.75 4.63 4.93 2b8tC1 ASP 125 HB2 0.32 0.04 0.02 -0.04 2.71 3.04 2b8tC1 ASP 125 HB3 0.26 0.00 0.07 -0.04 2.70 2.99 2b8tC1 LYS 126 H 0.06 0.08 -0.02 -0.55 8.42 7.99 2b8tC1 LYS 126 HA 0.03 0.33 0.87 -0.75 4.32 4.79 2b8tC1 LYS 126 HB2 -0.10 -0.12 0.05 -0.04 1.87 1.66 2b8tC1 LYS 126 HB3 -0.11 0.07 -0.09 -0.04 1.79 1.62 2b8tC1 LYS 126 HG2 -0.09 0.10 -0.40 -0.04 1.46 1.03 2b8tC1 LYS 126 HG3 -0.09 -0.14 -0.33 -0.04 1.46 0.86 2b8tC1 LYS 126 HD2 -0.61 -0.02 0.00 -0.04 1.69 1.02 2b8tC1 LYS 126 HD3 -0.39 0.07 -0.07 -0.04 1.68 1.25 2b8tC1 LYS 126 HE2 -0.55 -0.01 -0.05 -0.04 2.99 2.34 2b8tC1 LYS 126 HE3 -0.19 0.01 -0.09 -0.04 2.99 2.68 2b8tC1 ASN 127 H -0.13 0.60 0.09 -0.55 8.53 8.53 2b8tC1 ASN 127 HA -0.25 0.15 0.74 -0.75 4.76 4.65 2b8tC1 ASN 127 HB2 -0.49 -0.00 0.20 -0.04 2.88 2.55 2b8tC1 ASN 127 HB3 -1.29 0.00 0.07 -0.04 2.79 1.53 2b8tC1 ASN 127 HD21 -0.25 0.04 -0.04 -0.04 7.03 6.74 2b8tC1 ASN 127 HD22 -0.39 -0.04 0.02 -0.04 7.74 7.29 2b8tC1 PHE 128 H 0.25 0.22 0.13 -0.55 8.34 8.39 2b8tC1 PHE 128 HA 0.19 0.24 0.41 -0.75 4.62 4.71 2b8tC1 PHE 128 HB2 0.16 -0.05 0.10 -0.04 3.15 3.31 2b8tC1 PHE 128 HB3 0.21 0.01 0.09 -0.04 3.06 3.32 2b8tC1 PHE 128 HD2 -0.02 -0.04 -0.04 -0.04 7.28 7.14 2b8tC1 PHE 128 HE2 -0.08 0.08 -0.36 -0.04 7.38 6.98 2b8tC1 PHE 128 HZ -0.13 0.20 -0.22 -0.04 7.32 7.13 2b8tC1 LYS 129 H -0.67 -0.02 -0.36 -0.55 8.42 6.82 2b8tC1 LYS 129 HA -0.27 0.19 0.46 -0.75 4.32 3.95 2b8tC1 LYS 129 HB2 -0.38 -0.12 -0.02 -0.04 1.87 1.30 2b8tC1 LYS 129 HB3 -0.32 0.05 0.10 -0.04 1.79 1.58 2b8tC1 LYS 129 HG2 -1.41 0.13 -0.01 -0.04 1.46 0.13 2b8tC1 LYS 129 HG3 -1.33 -0.14 0.01 -0.04 1.46 -0.05 2b8tC1 LYS 129 HD2 -0.61 -0.11 0.01 -0.04 1.69 0.95 2b8tC1 LYS 129 HD3 -1.62 0.04 0.06 -0.04 1.68 0.12 2b8tC1 LYS 129 HE2 -0.44 0.17 0.03 -0.04 2.99 2.72 2b8tC1 LYS 129 HE3 -0.36 -0.17 0.02 -0.04 2.99 2.44 2b8tC1 GLY 130 H -0.04 0.43 -0.46 -0.55 8.43 7.82 2b8tC1 GLY 130 HA2 -0.13 -0.00 0.24 -0.51 4.01 3.60 2b8tC1 GLY 130 HA3 0.05 0.12 0.57 -0.51 4.01 4.24 2b8tC1 GLU 131 H -0.12 -0.07 -0.16 -0.55 8.60 7.70 2b8tC1 GLU 131 HA -0.03 0.23 0.72 -0.75 4.29 4.47 2b8tC1 GLU 131 HB2 -0.13 -0.10 -0.02 -0.04 2.09 1.80 2b8tC1 GLU 131 HB3 -0.04 0.07 0.07 -0.04 1.99 2.05 2b8tC1 GLU 131 HG2 0.02 0.06 -0.14 -0.04 2.34 2.23 2b8tC1 GLU 131 HG3 -0.01 0.04 -0.33 -0.04 2.34 2.00 2b8tC1 PRO 132 HA 0.08 0.35 0.54 -0.51 4.44 4.90 2b8tC1 PRO 132 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 2b8tC1 PRO 132 HB3 0.10 -0.04 0.07 -0.04 2.02 2.11 2b8tC1 PRO 132 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 2b8tC1 PRO 132 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2b8tC1 PRO 132 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 2b8tC1 PRO 132 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 2b8tC1 PHE 133 H 0.20 0.42 0.01 -0.55 8.34 8.42 2b8tC1 PHE 133 HA -0.02 0.06 0.57 -0.75 4.62 4.49 2b8tC1 PHE 133 HB2 -0.04 -0.08 -0.52 -0.04 3.15 2.46 2b8tC1 PHE 133 HB3 -0.05 0.08 -0.04 -0.04 3.06 3.00 2b8tC1 PHE 133 HD2 -0.07 0.13 -0.27 -0.04 7.28 7.03 2b8tC1 PHE 133 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 2b8tC1 PHE 133 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.26 2b8tC1 GLY 134 H 0.21 0.16 0.18 -0.55 8.43 8.43 2b8tC1 GLY 134 HA2 0.16 -0.01 0.37 -0.51 4.01 4.01 2b8tC1 GLY 134 HA3 0.18 0.34 0.48 -0.51 4.01 4.50 2b8tC1 PRO 135 HA 0.05 0.10 0.52 -0.51 4.44 4.61 2b8tC1 PRO 135 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.15 2b8tC1 PRO 135 HB3 0.05 -0.14 -0.37 -0.04 2.02 1.51 2b8tC1 PRO 135 HG2 0.02 0.00 -0.23 -0.04 2.03 1.79 2b8tC1 PRO 135 HG3 0.09 0.08 -0.44 -0.04 2.03 1.72 2b8tC1 PRO 135 HD2 0.03 0.16 0.22 -0.04 3.68 4.04 2b8tC1 PRO 135 HD3 0.09 0.37 0.21 -0.04 3.65 4.28 2b8tC1 ILE 136 H 0.06 0.52 -0.39 -0.55 8.25 7.89 2b8tC1 ILE 136 HA -0.11 0.00 0.16 -0.75 4.18 3.48 2b8tC1 ILE 136 HB 0.13 0.09 0.05 -0.04 1.89 2.12 2b8tC1 ILE 136 HG12 -0.02 0.07 0.03 -0.04 1.49 1.53 2b8tC1 ILE 136 HG13 0.05 0.44 0.08 -0.04 1.21 1.73 2b8tC1 ILE 136 HG23 0.22 -0.02 -0.14 -0.04 0.93 0.94 2b8tC1 ILE 136 HD13 0.03 -0.07 -0.20 -0.04 0.88 0.60 2b8tC1 ALA 137 H 0.11 0.17 -0.31 -0.55 8.40 7.82 2b8tC1 ALA 137 HA 0.38 0.08 0.28 -0.75 4.34 4.33 2b8tC1 ALA 137 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2b8tC1 LYS 138 H 0.05 0.22 -0.23 -0.55 8.42 7.90 2b8tC1 LYS 138 HA -0.05 0.08 0.40 -0.75 4.32 4.00 2b8tC1 LYS 138 HB2 0.07 0.13 0.07 -0.04 1.87 2.10 2b8tC1 LYS 138 HB3 0.14 -0.01 -0.00 -0.04 1.79 1.88 2b8tC1 LYS 138 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 2b8tC1 LYS 138 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2b8tC1 LYS 138 HD2 0.08 -0.01 0.04 -0.04 1.69 1.75 2b8tC1 LYS 138 HD3 0.16 0.01 0.00 -0.04 1.68 1.81 2b8tC1 LYS 138 HE2 0.04 0.03 -0.01 -0.04 2.99 3.02 2b8tC1 LYS 138 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 2b8tC1 LEU 139 H -0.08 0.31 -0.31 -0.55 8.37 7.74 2b8tC1 LEU 139 HA -0.03 0.02 0.32 -0.75 4.35 3.91 2b8tC1 LEU 139 HB2 -0.64 0.19 0.02 -0.04 1.64 1.17 2b8tC1 LEU 139 HB3 -0.88 0.00 -0.13 -0.04 1.64 0.59 2b8tC1 LEU 139 HG -0.17 0.01 -0.14 -0.04 1.64 1.29 2b8tC1 LEU 139 HD13 -0.39 -0.01 -0.19 -0.04 0.93 0.30 2b8tC1 LEU 139 HD23 -0.15 -0.00 -0.16 -0.04 0.89 0.54 2b8tC1 PHE 140 H 0.03 0.33 -0.27 -0.55 8.34 7.88 2b8tC1 PHE 140 HA 0.16 0.03 0.40 -0.75 4.62 4.46 2b8tC1 PHE 140 HB2 0.01 0.26 0.11 -0.04 3.15 3.49 2b8tC1 PHE 140 HB3 0.05 0.01 -0.10 -0.04 3.06 2.97 2b8tC1 PHE 140 HD2 0.12 0.04 -0.01 -0.04 7.28 7.39 2b8tC1 PHE 140 HE2 0.08 -0.04 -0.10 -0.04 7.38 7.28 2b8tC1 PHE 140 HZ 0.04 -0.08 -0.06 -0.04 7.32 7.18 2b8tC1 THR 141 H 0.01 0.21 -0.29 -0.55 8.28 7.67 2b8tC1 THR 141 HA -0.02 0.08 0.43 -0.75 4.39 4.13 2b8tC1 THR 141 HB -0.24 -0.02 0.03 -0.04 4.32 4.05 2b8tC1 THR 141 HG23 -0.08 -0.00 0.03 -0.04 1.22 1.13 2b8tC1 TYR 142 H -0.07 0.23 -0.16 -0.55 8.29 7.74 2b8tC1 TYR 142 HA 0.02 0.10 0.40 -0.75 4.56 4.32 2b8tC1 TYR 142 HB2 -0.06 -0.03 0.02 -0.04 3.06 2.95 2b8tC1 TYR 142 HB3 -0.03 -0.03 0.01 -0.04 2.98 2.89 2b8tC1 TYR 142 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.95 2b8tC1 TYR 142 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.68 2b8tC1 ALA 143 H 0.08 0.33 -0.37 -0.55 8.40 7.89 2b8tC1 ALA 143 HA 0.12 -0.07 0.55 -0.75 4.34 4.18 2b8tC1 ALA 143 HB3 0.13 0.02 -0.06 -0.04 1.41 1.46 2b8tC1 ASP 144 H 0.17 0.11 0.37 -0.55 8.40 8.49 2b8tC1 ASP 144 HA 0.08 0.08 0.56 -0.75 4.63 4.60 2b8tC1 ASP 144 HB2 0.19 0.05 0.21 -0.04 2.71 3.11 2b8tC1 ASP 144 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 2b8tC1 LYS 145 H 0.15 0.41 0.16 -0.55 8.42 8.59 2b8tC1 LYS 145 HA 0.06 0.17 0.90 -0.75 4.32 4.70 2b8tC1 LYS 145 HB2 0.02 0.03 -0.08 -0.04 1.87 1.80 2b8tC1 LYS 145 HB3 0.13 -0.09 0.14 -0.04 1.79 1.93 2b8tC1 LYS 145 HG2 0.06 0.00 -0.25 -0.04 1.46 1.23 2b8tC1 LYS 145 HG3 0.02 0.04 0.01 -0.04 1.46 1.50 2b8tC1 LYS 145 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2b8tC1 LYS 145 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.63 2b8tC1 LYS 145 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2b8tC1 LYS 145 HE3 0.04 -0.02 -0.16 -0.04 2.99 2.81 2b8tC1 ILE 146 H 0.08 0.25 0.16 -0.55 8.25 8.18 2b8tC1 ILE 146 HA 0.11 0.23 1.03 -0.75 4.18 4.79 2b8tC1 ILE 146 HB 0.14 -0.01 0.09 -0.04 1.89 2.07 2b8tC1 ILE 146 HG12 0.36 -0.06 -0.05 -0.04 1.49 1.70 2b8tC1 ILE 146 HG13 0.19 0.01 -0.47 -0.04 1.21 0.91 2b8tC1 ILE 146 HG23 0.23 -0.04 -0.21 -0.04 0.93 0.87 2b8tC1 ILE 146 HD13 0.27 0.08 -0.02 -0.04 0.88 1.18 2b8tC1 THR 147 H -0.06 0.74 0.30 -0.55 8.28 8.71 2b8tC1 THR 147 HA 0.00 0.16 0.80 -0.75 4.39 4.60 2b8tC1 THR 147 HB -0.05 -0.08 0.23 -0.04 4.32 4.38 2b8tC1 THR 147 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 2b8tC1 LYS 148 H 0.01 0.23 -0.01 -0.55 8.42 8.09 2b8tC1 LYS 148 HA -0.06 0.06 0.75 -0.75 4.32 4.32 2b8tC1 LYS 148 HB2 0.08 -0.02 -0.01 -0.04 1.87 1.89 2b8tC1 LYS 148 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 2b8tC1 LYS 148 HG2 0.01 0.09 -0.17 -0.04 1.46 1.35 2b8tC1 LYS 148 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 2b8tC1 LYS 148 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 2b8tC1 LYS 148 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 2b8tC1 LYS 148 HE2 0.16 -0.07 -0.04 -0.04 2.99 3.00 2b8tC1 LYS 148 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 2b8tC1 LEU 149 H -0.06 0.69 0.25 -0.55 8.37 8.70 2b8tC1 LEU 149 HA -0.01 0.07 0.65 -0.75 4.35 4.31 2b8tC1 LEU 149 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.57 2b8tC1 LEU 149 HB3 -0.01 0.13 0.02 -0.04 1.64 1.74 2b8tC1 LEU 149 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 2b8tC1 LEU 149 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.64 2b8tC1 LEU 149 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2b8tC1 THR 150 H 0.01 0.17 0.22 -0.55 8.28 8.14 2b8tC1 THR 150 HA 0.03 0.25 1.05 -0.75 4.39 4.96 2b8tC1 THR 150 HB 0.04 -0.01 0.13 -0.04 4.32 4.45 2b8tC1 THR 150 HG23 0.03 0.00 -0.12 -0.04 1.22 1.08 2b8tC1 ALA 151 H 0.06 0.39 0.14 -0.55 8.40 8.45 2b8tC1 ALA 151 HA 0.07 0.26 0.79 -0.75 4.34 4.71 2b8tC1 ALA 151 HB3 0.13 -0.05 -0.16 -0.04 1.41 1.29 2b8tC1 ILE 152 H 0.08 0.24 0.10 -0.55 8.25 8.11 2b8tC1 ILE 152 HA 0.05 0.28 0.85 -0.75 4.18 4.61 2b8tC1 ILE 152 HB 0.03 -0.04 0.07 -0.04 1.89 1.90 2b8tC1 ILE 152 HG12 0.04 -0.07 -0.22 -0.04 1.49 1.20 2b8tC1 ILE 152 HG13 0.03 0.00 -0.04 -0.04 1.21 1.15 2b8tC1 ILE 152 HG23 0.02 0.08 -0.11 -0.04 0.93 0.89 2b8tC1 ILE 152 HD13 0.03 0.05 -0.08 -0.04 0.88 0.83 2b8tC1 CYS 153 H 0.07 0.73 -0.08 -0.55 8.50 8.67 2b8tC1 CYS 153 HA 0.09 0.17 0.25 -0.75 4.58 4.33 2b8tC1 CYS 153 HB2 0.12 0.07 -0.11 -0.04 2.97 3.01 2b8tC1 CYS 153 HB3 0.09 -0.13 0.12 -0.04 2.97 3.00 2b8tC1 ASN 154 H 0.05 0.70 0.44 -0.55 8.53 9.17 2b8tC1 ASN 154 HA -0.02 0.11 0.40 -0.75 4.76 4.50 2b8tC1 ASN 154 HB2 -0.01 -0.00 0.24 -0.04 2.88 3.07 2b8tC1 ASN 154 HB3 0.00 -0.03 0.08 -0.04 2.79 2.80 2b8tC1 ASN 154 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.96 2b8tC1 ASN 154 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 2b8tC1 GLU 155 H -0.05 -0.14 -0.30 -0.55 8.60 7.56 2b8tC1 GLU 155 HA -0.11 0.25 0.73 -0.75 4.29 4.41 2b8tC1 GLU 155 HB2 -0.52 -0.17 0.10 -0.04 2.09 1.45 2b8tC1 GLU 155 HB3 -0.57 0.06 -0.02 -0.04 1.99 1.42 2b8tC1 GLU 155 HG2 -0.07 -0.07 -0.08 -0.04 2.34 2.08 2b8tC1 GLU 155 HG3 -0.15 0.05 0.00 -0.04 2.34 2.20 2b8tC1 CYS 156 H -0.04 -0.16 0.00 -0.55 8.50 7.75 2b8tC1 CYS 156 HA -0.01 0.34 0.89 -0.75 4.58 5.06 2b8tC1 CYS 156 HB2 0.11 0.08 0.09 -0.04 2.97 3.21 2b8tC1 CYS 156 HB3 0.13 0.04 -0.09 -0.04 2.97 3.01 2b8tC1 GLY 157 H 0.03 0.18 0.08 -0.55 8.43 8.17 2b8tC1 GLY 157 HA2 0.03 0.11 0.29 -0.51 4.01 3.93 2b8tC1 GLY 157 HA3 0.02 0.17 0.52 -0.51 4.01 4.21 2b8tC1 ALA 158 H 0.07 -0.07 -0.37 -0.55 8.40 7.49 2b8tC1 ALA 158 HA 0.05 0.15 0.44 -0.75 4.34 4.23 2b8tC1 ALA 158 HB3 0.08 -0.02 0.07 -0.04 1.41 1.50 2b8tC1 GLU 159 H 0.05 0.11 0.14 -0.55 8.60 8.35 2b8tC1 GLU 159 HA 0.05 0.26 0.60 -0.75 4.29 4.45 2b8tC1 GLU 159 HB2 0.05 -0.08 0.14 -0.04 2.09 2.16 2b8tC1 GLU 159 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 2b8tC1 GLU 159 HG2 0.03 0.09 0.06 -0.04 2.34 2.49 2b8tC1 GLU 159 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 2b8tC1 ALA 160 H 0.07 0.82 0.05 -0.55 8.40 8.80 2b8tC1 ALA 160 HA 0.12 0.01 0.40 -0.75 4.34 4.11 2b8tC1 ALA 160 HB3 0.12 -0.04 -0.59 -0.04 1.41 0.86 2b8tC1 THR 161 H 0.19 0.33 0.29 -0.55 8.28 8.53 2b8tC1 THR 161 HA 0.05 0.22 0.85 -0.75 4.39 4.76 2b8tC1 THR 161 HB 0.03 0.03 0.06 -0.04 4.32 4.39 2b8tC1 THR 161 HG23 0.07 0.02 -0.18 -0.04 1.22 1.09 2b8tC1 HIS 162 H 0.22 0.41 0.27 -0.55 8.41 8.76 2b8tC1 HIS 162 HA -0.05 0.17 0.88 -0.75 4.63 4.87 2b8tC1 HIS 162 HB2 0.02 0.04 -0.10 -0.04 3.26 3.18 2b8tC1 HIS 162 HB3 -0.34 0.14 -0.12 -0.04 3.20 2.84 2b8tC1 HIS 162 HD2 -0.79 0.06 -0.04 -0.04 6.97 6.15 2b8tC1 HIS 162 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 2b8tC1 SER 163 H 0.07 0.24 0.14 -0.55 8.46 8.36 2b8tC1 SER 163 HA 0.22 0.23 1.01 -0.75 4.49 5.20 2b8tC1 SER 163 HB2 0.15 0.07 0.02 -0.04 3.95 4.15 2b8tC1 SER 163 HB3 0.17 0.06 0.00 -0.04 3.93 4.12 2b8tC1 LEU 164 H 0.31 0.83 0.36 -0.55 8.37 9.33 2b8tC1 LEU 164 HA 0.34 0.23 0.92 -0.75 4.35 5.09 2b8tC1 LEU 164 HB2 0.27 -0.04 -0.10 -0.04 1.64 1.73 2b8tC1 LEU 164 HB3 0.15 -0.07 0.05 -0.04 1.64 1.73 2b8tC1 LEU 164 HG -0.10 0.05 -0.24 -0.04 1.64 1.31 2b8tC1 LEU 164 HD13 -0.05 0.01 0.12 -0.04 0.93 0.96 2b8tC1 LEU 164 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 2b8tC1 ARG 165 H 0.20 0.25 0.22 -0.55 8.46 8.57 2b8tC1 ARG 165 HA -0.12 0.38 1.03 -0.75 4.34 4.88 2b8tC1 ARG 165 HB2 0.01 -0.07 -0.00 -0.04 1.90 1.79 2b8tC1 ARG 165 HB3 -0.12 -0.03 0.13 -0.04 1.80 1.74 2b8tC1 ARG 165 HG2 -0.32 0.07 -0.19 -0.04 1.67 1.18 2b8tC1 ARG 165 HG3 -0.80 -0.02 -0.06 -0.04 1.67 0.75 2b8tC1 ARG 165 HD2 -0.61 -0.04 -0.08 -0.04 3.22 2.45 2b8tC1 ARG 165 HD3 -0.52 -0.02 -0.09 -0.04 3.22 2.55 2b8tC1 LYS 166 H -0.08 0.85 0.32 -0.55 8.42 8.96 2b8tC1 LYS 166 HA -0.07 0.23 0.81 -0.75 4.32 4.54 2b8tC1 LYS 166 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.71 2b8tC1 LYS 166 HB3 -0.04 -0.09 -0.42 -0.04 1.79 1.21 2b8tC1 LYS 166 HG2 -0.33 0.02 -0.30 -0.04 1.46 0.81 2b8tC1 LYS 166 HG3 -0.15 -0.04 -0.36 -0.04 1.46 0.87 2b8tC1 LYS 166 HD2 -0.07 -0.05 -0.16 -0.04 1.69 1.37 2b8tC1 LYS 166 HD3 -0.10 0.24 -0.20 -0.04 1.68 1.57 2b8tC1 LYS 166 HE2 -0.43 -0.01 -0.11 -0.04 2.99 2.40 2b8tC1 LYS 166 HE3 -0.10 -0.04 -0.13 -0.04 2.99 2.68 2b8tC1 ILE 167 H -0.03 0.71 0.12 -0.55 8.25 8.50 2b8tC1 ILE 167 HA 0.06 0.17 0.89 -0.75 4.18 4.54 2b8tC1 ILE 167 HB -0.06 0.01 0.09 -0.04 1.89 1.89 2b8tC1 ILE 167 HG12 -0.25 -0.02 -0.03 -0.04 1.49 1.15 2b8tC1 ILE 167 HG13 -0.16 0.15 -0.13 -0.04 1.21 1.02 2b8tC1 ILE 167 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2b8tC1 ILE 167 HD13 -0.22 -0.02 -0.20 -0.04 0.88 0.40 2b8tC1 ASP 168 H 0.05 0.21 0.10 -0.55 8.40 8.22 2b8tC1 ASP 168 HA 0.02 0.05 0.32 -0.75 4.63 4.27 2b8tC1 ASP 168 HB2 0.02 -0.03 -0.07 -0.04 2.71 2.59 2b8tC1 ASP 168 HB3 0.01 0.09 0.21 -0.04 2.70 2.97 2b8tC1 GLY 169 H 0.01 0.11 -0.37 -0.55 8.43 7.64 2b8tC1 GLY 169 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 2b8tC1 GLY 169 HA3 0.02 0.13 0.46 -0.51 4.01 4.11 2b8tC1 LYS 170 H 0.03 0.38 -0.64 -0.55 8.42 7.63 2b8tC1 LYS 170 HA 0.12 0.05 0.62 -0.75 4.32 4.36 2b8tC1 LYS 170 HB2 0.03 0.12 0.10 -0.04 1.87 2.07 2b8tC1 LYS 170 HB3 0.05 0.08 -0.02 -0.04 1.79 1.87 2b8tC1 LYS 170 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2b8tC1 LYS 170 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 2b8tC1 LYS 170 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2b8tC1 LYS 170 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2b8tC1 LYS 170 HE2 0.02 0.03 0.00 -0.04 2.99 3.01 2b8tC1 LYS 170 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2b8tC1 HIS 171 H 0.38 0.10 0.18 -0.55 8.41 8.52 2b8tC1 HIS 171 HA 0.01 0.15 0.66 -0.75 4.63 4.69 2b8tC1 HIS 171 HB2 0.01 -0.11 0.12 -0.04 3.26 3.24 2b8tC1 HIS 171 HB3 0.00 0.21 0.14 -0.04 3.20 3.51 2b8tC1 HIS 171 HD2 0.01 -0.01 0.13 -0.04 6.97 7.05 2b8tC1 HIS 171 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 2b8tC1 ALA 172 H 0.03 0.69 0.36 -0.55 8.40 8.94 2b8tC1 ALA 172 HA -0.01 -0.05 0.47 -0.75 4.34 3.99 2b8tC1 ALA 172 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.24 2b8tC1 ASP 173 H 0.05 0.04 0.16 -0.55 8.40 8.10 2b8tC1 ASP 173 HA 0.12 0.14 0.49 -0.75 4.63 4.63 2b8tC1 ASP 173 HB2 0.06 0.06 0.10 -0.04 2.71 2.89 2b8tC1 ASP 173 HB3 0.08 -0.08 0.01 -0.04 2.70 2.66 2b8tC1 TYR 174 H 0.22 0.59 0.15 -0.55 8.29 8.69 2b8tC1 TYR 174 HA 0.02 0.04 0.31 -0.75 4.56 4.17 2b8tC1 TYR 174 HB2 -0.02 0.10 -0.16 -0.04 3.06 2.94 2b8tC1 TYR 174 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.91 2b8tC1 TYR 174 HD2 -0.06 0.00 -0.09 -0.04 7.15 6.97 2b8tC1 TYR 174 HE2 -0.08 -0.01 0.00 -0.04 6.85 6.72 2b8tC1 ASN 175 H 0.17 0.01 -0.35 -0.55 8.53 7.82 2b8tC1 ASN 175 HA 0.02 0.19 0.51 -0.75 4.76 4.72 2b8tC1 ASN 175 HB2 0.09 -0.04 0.00 -0.04 2.88 2.90 2b8tC1 ASN 175 HB3 0.07 -0.01 0.12 -0.04 2.79 2.93 2b8tC1 ASN 175 HD21 0.13 0.03 -0.01 -0.04 7.03 7.14 2b8tC1 ASN 175 HD22 0.10 -0.03 -0.01 -0.04 7.74 7.76 2b8tC1 ASP 176 H 0.17 0.43 -0.48 -0.55 8.40 7.98 2b8tC1 ASP 176 HA 0.00 0.01 0.53 -0.75 4.63 4.42 2b8tC1 ASP 176 HB2 -0.09 0.18 -0.03 -0.04 2.71 2.73 2b8tC1 ASP 176 HB3 -0.21 -0.01 0.04 -0.04 2.70 2.48 2b8tC1 ASP 177 H -0.06 0.05 0.10 -0.55 8.40 7.95 2b8tC1 ASP 177 HA 0.03 0.02 0.42 -0.75 4.63 4.35 2b8tC1 ASP 177 HB2 -0.07 0.01 0.08 -0.04 2.71 2.69 2b8tC1 ASP 177 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.66 2b8tC1 ILE 178 H 0.07 0.07 0.17 -0.55 8.25 8.01 2b8tC1 ILE 178 HA 0.35 0.09 0.43 -0.75 4.18 4.28 2b8tC1 ILE 178 HB 0.05 -0.04 0.19 -0.04 1.89 2.04 2b8tC1 ILE 178 HG12 -0.12 -0.07 0.05 -0.04 1.49 1.31 2b8tC1 ILE 178 HG13 0.04 0.14 0.06 -0.04 1.21 1.40 2b8tC1 ILE 178 HG23 -0.17 -0.03 -0.09 -0.04 0.93 0.60 2b8tC1 ILE 178 HD13 -0.08 0.00 0.05 -0.04 0.88 0.81 2b8tC1 VAL 179 H 0.10 0.05 0.02 -0.55 8.24 7.86 2b8tC1 VAL 179 HA 0.32 0.06 0.56 -0.75 4.13 4.31 2b8tC1 VAL 179 HB 0.08 -0.01 0.15 -0.04 2.12 2.30 2b8tC1 VAL 179 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 2b8tC1 VAL 179 HG23 0.31 0.00 0.02 -0.04 0.95 1.24 2b8tC1 LYS 180 H 0.23 0.20 0.03 -0.55 8.42 8.33 2b8tC1 LYS 180 HA 0.01 0.03 0.43 -0.75 4.32 4.04 2b8tC1 LYS 180 HB2 -0.11 0.13 -0.26 -0.04 1.87 1.60 2b8tC1 LYS 180 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2b8tC1 LYS 180 HG2 -0.39 0.01 -0.14 -0.04 1.46 0.90 2b8tC1 LYS 180 HG3 -0.21 -0.01 0.03 -0.04 1.46 1.23 2b8tC1 LYS 180 HD2 -0.29 0.01 -0.03 -0.04 1.69 1.33 2b8tC1 LYS 180 HD3 -0.47 -0.00 -0.07 -0.04 1.68 1.10 2b8tC1 LYS 180 HE2 -0.47 -0.00 -0.01 -0.04 2.99 2.46 2b8tC1 LYS 180 HE3 -0.43 -0.03 -0.02 -0.04 2.99 2.47 2b8tC1 ILE 181 H 0.07 0.13 0.07 -0.55 8.25 7.96 2b8tC1 ILE 181 HA 0.19 0.03 0.44 -0.75 4.18 4.08 2b8tC1 ILE 181 HB 0.06 0.06 0.08 -0.04 1.89 2.05 2b8tC1 ILE 181 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.43 2b8tC1 ILE 181 HG13 -0.09 0.03 0.01 -0.04 1.21 1.12 2b8tC1 ILE 181 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 2b8tC1 ILE 181 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.64 2b8tC1 GLY 182 H 0.21 0.22 0.28 -0.55 8.43 8.60 2b8tC1 GLY 182 HA2 0.18 0.01 0.31 -0.51 4.01 4.01 2b8tC1 GLY 182 HA3 0.46 0.15 0.61 -0.51 4.01 4.71 2b8tC1 CYS 183 H 0.09 0.06 0.10 -0.55 8.50 8.21 2b8tC1 CYS 183 HA 0.22 0.23 0.92 -0.75 4.58 5.20 2b8tC1 CYS 183 HB2 0.11 0.06 -0.01 -0.04 2.97 3.08 2b8tC1 CYS 183 HB3 0.10 -0.06 0.26 -0.04 2.97 3.23 2b8tC1 GLN 184 H 0.15 0.18 0.20 -0.55 8.47 8.45 2b8tC1 GLN 184 HA 0.21 0.37 0.46 -0.75 4.36 4.65 2b8tC1 GLN 184 HB2 0.01 -0.04 0.17 -0.04 2.15 2.24 2b8tC1 GLN 184 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 2b8tC1 GLN 184 HG2 -0.35 0.15 0.12 -0.04 2.40 2.28 2b8tC1 GLN 184 HG3 -0.12 -0.09 0.08 -0.04 2.39 2.22 2b8tC1 GLN 184 HE21 -0.21 0.02 0.05 -0.04 6.97 6.79 2b8tC1 GLN 184 HE22 -0.38 0.01 0.09 -0.04 7.69 7.37 2b8tC1 GLU 185 H -0.12 -0.06 -0.22 -0.55 8.60 7.65 2b8tC1 GLU 185 HA -0.17 0.14 0.56 -0.75 4.29 4.07 2b8tC1 GLU 185 HB2 -0.44 0.05 0.11 -0.04 2.09 1.77 2b8tC1 GLU 185 HB3 -0.28 -0.02 0.11 -0.04 1.99 1.76 2b8tC1 GLU 185 HG2 -1.80 0.08 -0.12 -0.04 2.34 0.46 2b8tC1 GLU 185 HG3 -1.14 0.06 -0.01 -0.04 2.34 1.21 2b8tC1 PHE 186 H -0.11 0.10 -0.15 -0.55 8.34 7.62 2b8tC1 PHE 186 HA -0.15 0.40 1.06 -0.75 4.62 5.18 2b8tC1 PHE 186 HB2 -0.55 0.02 -0.03 -0.04 3.15 2.54 2b8tC1 PHE 186 HB3 -0.52 -0.02 0.05 -0.04 3.06 2.52 2b8tC1 PHE 186 HD2 -0.04 0.11 -0.06 -0.04 7.28 7.25 2b8tC1 PHE 186 HE2 -0.01 0.06 0.02 -0.04 7.38 7.40 2b8tC1 PHE 186 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2b8tC1 TYR 187 H 0.25 0.26 0.18 -0.55 8.29 8.43 2b8tC1 TYR 187 HA 0.18 0.42 0.96 -0.75 4.56 5.37 2b8tC1 TYR 187 HB2 0.28 0.02 -0.00 -0.04 3.06 3.32 2b8tC1 TYR 187 HB3 0.25 -0.08 -0.06 -0.04 2.98 3.05 2b8tC1 TYR 187 HD2 0.19 0.03 -0.25 -0.04 7.15 7.08 2b8tC1 TYR 187 HE2 0.17 0.03 -0.11 -0.04 6.85 6.90 2b8tC1 SER 188 H 0.33 0.63 0.41 -0.55 8.46 9.29 2b8tC1 SER 188 HA 0.24 0.08 0.53 -0.75 4.49 4.59 2b8tC1 SER 188 HB2 0.05 -0.02 0.14 -0.04 3.95 4.07 2b8tC1 SER 188 HB3 0.04 0.12 -0.00 -0.04 3.93 4.05 2b8tC1 ALA 189 H 0.20 0.19 0.18 -0.55 8.40 8.42 2b8tC1 ALA 189 HA 0.24 0.31 1.09 -0.75 4.34 5.23 2b8tC1 ALA 189 HB3 0.25 0.06 0.00 -0.04 1.41 1.67 2b8tC1 VAL 190 H 0.20 0.68 0.28 -0.55 8.24 8.85 2b8tC1 VAL 190 HA 0.14 -0.06 0.87 -0.75 4.13 4.32 2b8tC1 VAL 190 HB 0.20 -0.05 -0.11 -0.04 2.12 2.12 2b8tC1 VAL 190 HG13 0.12 0.01 -0.26 -0.04 0.97 0.80 2b8tC1 VAL 190 HG23 0.26 0.05 -0.32 -0.04 0.95 0.91 2b8tC1 CYS 191 H 0.19 0.04 0.10 -0.55 8.50 8.28 2b8tC1 CYS 191 HA 0.14 0.11 0.78 -0.75 4.58 4.86 2b8tC1 CYS 191 HB2 0.10 0.04 0.18 -0.04 2.97 3.25 2b8tC1 CYS 191 HB3 0.14 0.11 0.04 -0.04 2.97 3.21 2b8tC1 ARG 192 H 0.06 0.20 0.15 -0.55 8.46 8.32 2b8tC1 ARG 192 HA -0.48 0.14 0.36 -0.75 4.34 3.61 2b8tC1 ARG 192 HB2 0.05 0.01 0.14 -0.04 1.90 2.07 2b8tC1 ARG 192 HB3 0.02 -0.04 0.11 -0.04 1.80 1.86 2b8tC1 ARG 192 HG2 -0.02 0.06 -0.13 -0.04 1.67 1.54 2b8tC1 ARG 192 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 2b8tC1 ARG 192 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2b8tC1 ARG 192 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2b8tC1 HIS 193 H 0.06 0.03 -0.11 -0.55 8.41 7.83 2b8tC1 HIS 193 HA -0.09 0.16 0.32 -0.75 4.63 4.26 2b8tC1 HIS 193 HB2 -0.12 0.01 0.07 -0.04 3.26 3.19 2b8tC1 HIS 193 HB3 -0.31 -0.09 0.01 -0.04 3.20 2.76 2b8tC1 HIS 193 HD2 -0.71 -0.05 -0.13 -0.04 6.97 6.04 2b8tC1 HIS 193 HE1 -0.03 0.03 -0.00 -0.04 7.75 7.70 2b8tC1 HIS 194 H 0.02 0.04 -0.55 -0.55 8.41 7.37 2b8tC1 HIS 194 HA -0.08 0.24 0.67 -0.75 4.63 4.72 2b8tC1 HIS 194 HB2 0.07 -0.18 0.04 -0.04 3.26 3.15 2b8tC1 HIS 194 HB3 0.06 0.04 0.12 -0.04 3.20 3.36 2b8tC1 HIS 194 HD2 -0.00 0.10 -0.07 -0.04 6.97 6.95 2b8tC1 HIS 194 HE1 0.13 0.03 -0.07 -0.04 7.75 7.79 2b8tC1 HIS 195 H 0.04 0.38 -0.38 -0.55 8.41 7.91 2b8tC1 HIS 195 HA 0.08 0.07 0.78 -0.75 4.63 4.82 2b8tC1 HIS 195 HB2 -0.14 -0.07 -0.09 -0.04 3.26 2.92 2b8tC1 HIS 195 HB3 -0.28 0.09 0.12 -0.04 3.20 3.08 2b8tC1 HIS 195 HD2 0.05 -0.02 -0.22 -0.04 6.97 6.74 2b8tC1 HIS 195 HE1 0.18 0.29 0.14 -0.04 7.75 8.32 2b8tC1 LYS 196 H -0.06 0.25 0.05 -0.55 8.42 8.10 2b8tC1 LYS 196 HA -0.05 0.16 0.81 -0.75 4.32 4.48 2b8tC1 LYS 196 HB2 -0.04 -0.00 -0.16 -0.04 1.87 1.62 2b8tC1 LYS 196 HB3 -0.14 -0.03 -0.06 -0.04 1.79 1.52 2b8tC1 LYS 196 HG2 -0.06 0.09 -0.02 -0.04 1.46 1.43 2b8tC1 LYS 196 HG3 -0.10 -0.03 -0.07 -0.04 1.46 1.23 2b8tC1 LYS 196 HD2 -0.04 0.01 -0.18 -0.04 1.69 1.43 2b8tC1 LYS 196 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2b8tC1 LYS 196 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 2b8tC1 LYS 196 HE3 -0.09 0.00 -0.08 -0.04 2.99 2.79 2b8tC1 VAL 197 H -0.02 0.19 0.05 -0.55 8.24 7.91 2b8tC1 VAL 197 HA 0.05 0.34 0.99 -0.75 4.13 4.76 2b8tC1 VAL 197 HB 0.08 -0.08 0.13 -0.04 2.12 2.21 2b8tC1 VAL 197 HG13 0.17 0.05 -0.08 -0.04 0.97 1.07 2b8tC1 VAL 197 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2b8tC1 PRO 198 HA 0.01 0.01 0.54 -0.51 4.44 4.49 2b8tC1 PRO 198 HB2 0.06 -0.08 0.01 -0.04 2.28 2.24 2b8tC1 PRO 198 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2b8tC1 PRO 198 HG2 0.06 0.18 -0.11 -0.04 2.03 2.13 2b8tC1 PRO 198 HG3 -0.02 0.01 -0.01 -0.04 2.03 1.97 2b8tC1 PRO 198 HD2 0.11 0.43 0.05 -0.04 3.68 4.24 2b8tC1 PRO 198 HD3 0.06 0.24 -0.04 -0.04 3.65 3.86 2b8tC1 ASN 199 H 0.01 0.14 0.19 -0.55 8.53 8.33 2b8tC1 ASN 199 HA -0.02 0.05 0.30 -0.75 4.76 4.34 2b8tC1 ASN 199 HB2 0.07 0.02 -0.08 -0.04 2.88 2.85 2b8tC1 ASN 199 HB3 0.01 0.01 0.18 -0.04 2.79 2.96 2b8tC1 ASN 199 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 2b8tC1 ASN 199 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 2b8tC1 ARG 200 H -0.07 0.27 -0.27 -0.55 8.46 7.83 2b8tC1 ARG 200 HA -0.64 0.08 0.58 -0.75 4.34 3.61 2b8tC1 ARG 200 HB2 -0.07 0.03 0.12 -0.04 1.90 1.94 2b8tC1 ARG 200 HB3 -0.15 -0.04 0.17 -0.04 1.80 1.74 2b8tC1 ARG 200 HG2 -0.60 -0.00 -0.35 -0.04 1.67 0.68 2b8tC1 ARG 200 HG3 -0.29 0.03 0.02 -0.04 1.67 1.39 2b8tC1 ARG 200 HD2 -0.05 0.05 0.02 -0.04 3.22 3.20 2b8tC1 ARG 200 HD3 -0.12 -0.04 0.02 -0.04 3.22 3.03 2b8tC1 PRO 201 HA -0.18 0.07 0.58 -0.51 4.44 4.39 2b8tC1 PRO 201 HB2 -0.16 0.01 -0.09 -0.04 2.28 2.00 2b8tC1 PRO 201 HB3 -0.20 0.04 0.06 -0.04 2.02 1.88 2b8tC1 PRO 201 HG2 -0.36 -0.02 0.02 -0.04 2.03 1.62 2b8tC1 PRO 201 HG3 -0.45 0.04 0.06 -0.04 2.03 1.63 2b8tC1 PRO 201 HD2 -1.11 0.06 0.24 -0.04 3.68 2.82 2b8tC1 PRO 201 HD3 -1.43 0.27 0.32 -0.04 3.65 2.77 2b8tC1 TYR 202 H 0.08 0.19 0.13 -0.55 8.29 8.13 2b8tC1 TYR 202 HA -0.04 0.15 0.93 -0.75 4.56 4.84 2b8tC1 TYR 202 HB2 -0.02 0.00 0.12 -0.04 3.06 3.12 2b8tC1 TYR 202 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.91 2b8tC1 TYR 202 HD2 -0.02 -0.04 -0.01 -0.04 7.15 7.04 2b8tC1 TYR 202 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2b8tC1 LEU 203 H 0.04 0.15 0.13 -0.55 8.37 8.14 2b8tC1 LEU 203 HA 0.02 0.16 0.52 -0.75 4.35 4.30 2b8tC1 LEU 203 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2b8tC1 LEU 203 HB3 0.01 0.02 0.05 -0.04 1.64 1.67 2b8tC1 LEU 203 HG -0.03 0.02 -0.06 -0.04 1.64 1.53 2b8tC1 LEU 203 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 2b8tC1 LEU 203 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.78 2b8tC1 ASN 204 H 0.06 0.04 0.02 -0.55 8.53 8.11 2b8tC1 ASN 204 HA 0.01 0.20 0.77 -0.75 4.76 4.99 2b8tC1 ASN 204 HB2 0.02 -0.05 0.10 -0.04 2.88 2.91 2b8tC1 ASN 204 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 2b8tC1 ASN 204 HD21 -0.01 0.07 0.00 -0.04 7.03 7.05 2b8tC1 ASN 204 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 2b8tC1 SER 205 H 0.00 0.22 0.18 -0.55 8.46 8.31 2b8tC1 SER 205 HA 0.01 0.14 0.24 -0.75 4.49 4.13 2b8tC1 SER 205 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2b8tC1 SER 205 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 2b8tC1 ASN 206 H -0.01 0.07 -0.31 -0.55 8.53 7.73 2b8tC1 ASN 206 HA -0.00 0.22 0.90 -0.75 4.76 5.12 2b8tC1 ASN 206 HB2 -0.00 0.04 0.13 -0.04 2.88 3.01 2b8tC1 ASN 206 HB3 -0.01 0.03 -0.00 -0.04 2.79 2.76 2b8tC1 ASN 206 HD21 -0.07 0.04 -0.04 -0.04 7.03 6.91 2b8tC1 ASN 206 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 2b8tC1 SER 207 H -0.01 0.45 -0.24 -0.55 8.46 8.11 2b8tC1 SER 207 HA 0.01 0.11 0.41 -0.75 4.49 4.27 2b8tC1 SER 207 HB2 0.02 0.16 0.15 -0.04 3.95 4.23 2b8tC1 SER 207 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2b8tC1 GLU 208 H -0.15 0.20 -0.03 -0.55 8.60 8.07 2b8tC1 GLU 208 HA -0.28 0.11 0.53 -0.75 4.29 3.90 2b8tC1 GLU 208 HB2 -0.12 0.03 0.07 -0.04 2.09 2.03 2b8tC1 GLU 208 HB3 -0.12 0.05 0.00 -0.04 1.99 1.87 2b8tC1 GLU 208 HG2 -0.59 0.04 0.03 -0.04 2.34 1.78 2b8tC1 GLU 208 HG3 -0.56 -0.05 0.03 -0.04 2.34 1.71 2b8tC1 GLU 209 H -0.02 0.08 -0.30 -0.55 8.60 7.82 2b8tC1 GLU 209 HA 0.02 0.08 0.49 -0.75 4.29 4.13 2b8tC1 GLU 209 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 2b8tC1 GLU 209 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 2b8tC1 GLU 209 HG2 0.03 0.03 -0.25 -0.04 2.34 2.11 2b8tC1 GLU 209 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2b8tC1 PHE 210 H 0.16 0.36 -0.27 -0.55 8.34 8.03 2b8tC1 PHE 210 HA 0.08 0.05 0.41 -0.75 4.62 4.41 2b8tC1 PHE 210 HB2 -0.03 0.03 0.12 -0.04 3.15 3.23 2b8tC1 PHE 210 HB3 -0.02 0.10 0.17 -0.04 3.06 3.26 2b8tC1 PHE 210 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 2b8tC1 PHE 210 HE2 -0.09 0.01 -0.03 -0.04 7.38 7.22 2b8tC1 PHE 210 HZ -0.30 0.01 -0.02 -0.04 7.32 6.97 2b8tC1 ILE 211 H 0.10 0.41 -0.08 -0.55 8.25 8.13 2b8tC1 ILE 211 HA 0.01 0.05 0.46 -0.75 4.18 3.94 2b8tC1 ILE 211 HB -0.05 0.02 0.18 -0.04 1.89 2.00 2b8tC1 ILE 211 HG12 0.10 -0.01 0.04 -0.04 1.49 1.58 2b8tC1 ILE 211 HG13 0.12 0.08 0.10 -0.04 1.21 1.47 2b8tC1 ILE 211 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 2b8tC1 ILE 211 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.70 2b8tC1 LYS 212 H 0.00 0.49 -0.12 -0.55 8.42 8.24 2b8tC1 LYS 212 HA -0.01 0.02 0.44 -0.75 4.32 4.02 2b8tC1 LYS 212 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 2b8tC1 LYS 212 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2b8tC1 LYS 212 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 2b8tC1 LYS 212 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 2b8tC1 LYS 212 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2b8tC1 LYS 212 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2b8tC1 LYS 212 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.86 2b8tC1 LYS 212 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2b8tC1 PHE 213 H 0.13 0.51 -0.15 -0.55 8.34 8.27 2b8tC1 PHE 213 HA -0.06 -0.01 0.44 -0.75 4.62 4.23 2b8tC1 PHE 213 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.17 2b8tC1 PHE 213 HB3 -0.12 0.05 0.21 -0.04 3.06 3.15 2b8tC1 PHE 213 HD2 -0.09 0.00 -0.06 -0.04 7.28 7.09 2b8tC1 PHE 213 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 2b8tC1 PHE 213 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2b8tC1 PHE 214 H -0.01 0.57 -0.11 -0.55 8.34 8.23 2b8tC1 PHE 214 HA -0.33 0.06 0.42 -0.75 4.62 4.02 2b8tC1 PHE 214 HB2 -0.74 0.07 0.14 -0.04 3.15 2.57 2b8tC1 PHE 214 HB3 -0.26 0.00 0.03 -0.04 3.06 2.79 2b8tC1 PHE 214 HD2 -0.11 -0.00 -0.06 -0.04 7.28 7.06 2b8tC1 PHE 214 HE2 0.05 -0.04 -0.01 -0.04 7.38 7.34 2b8tC1 PHE 214 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 2b8tC1 LYS 215 H -0.02 0.46 -0.19 -0.55 8.42 8.11 2b8tC1 LYS 215 HA -0.02 -0.06 0.37 -0.75 4.32 3.85 2b8tC1 LYS 215 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 2b8tC1 LYS 215 HB3 -0.05 0.14 0.14 -0.04 1.79 1.97 2b8tC1 LYS 215 HG2 -0.04 -0.04 -0.12 -0.04 1.46 1.22 2b8tC1 LYS 215 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 2b8tC1 LYS 215 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2b8tC1 LYS 215 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 2b8tC1 LYS 215 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2b8tC1 LYS 215 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2b8tC1 ASN 216 H -0.18 0.33 -0.28 -0.55 8.53 7.85 2b8tC1 ASN 216 HA -0.13 -0.10 0.53 -0.75 4.76 4.30 2b8tC1 ASN 216 HB2 -0.29 0.18 0.14 -0.04 2.88 2.86 2b8tC1 ASN 216 HB3 -0.17 -0.10 0.01 -0.04 2.79 2.50 2b8tC1 ASN 216 HD21 -0.06 -0.10 -0.01 -0.04 7.03 6.81 2b8tC1 ASN 216 HD22 -0.16 0.05 0.08 -0.04 7.74 7.67 2b8tC1 LYS 217 H -0.13 0.01 0.12 -0.55 8.42 7.87 2b8tC1 LYS 217 HA -0.23 0.28 0.59 -0.75 4.32 4.20 2b8tC1 LYS 217 HB2 -0.10 -0.04 0.12 -0.04 1.87 1.81 2b8tC1 LYS 217 HB3 -0.11 -0.04 0.08 -0.04 1.79 1.68 2b8tC1 LYS 217 HG2 -0.14 -0.04 -0.01 -0.04 1.46 1.23 2b8tC1 LYS 217 HG3 -0.16 0.24 -0.20 -0.04 1.46 1.31 2b8tC1 LYS 217 HD2 -0.06 -0.08 0.03 -0.04 1.69 1.54 2b8tC1 LYS 217 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 2b8tC1 LYS 217 HE2 -0.07 0.39 0.11 -0.04 2.99 3.38 2b8tC1 LYS 217 HE3 -0.07 -0.09 0.08 -0.04 2.99 2.87