============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 12 1.000 -24.158 -15.518 -30.768 -99.200 -91.000 PHE 16 1.000 -22.187 -10.592 -34.742 -99.200 -91.000 PHE 20 1.000 -19.933 -6.966 -38.874 -99.200 -91.000 PHE 21 1.000 -16.520 -4.983 -36.155 -99.200 -91.000 PHE 42 1.000 2.212 -17.417 -52.059 -99.200 -91.000 TRP 55 1.040 -1.515 -10.990 -46.841 -99.200 -91.000 TRP6 55 1.020 -3.331 -12.336 -46.143 -99.200 -91.000 PHE 62 1.000 -9.312 -11.951 -38.522 -99.200 -91.000 PHE 64 1.000 -5.662 -1.933 -34.233 -99.200 -91.000 TYR 71 0.840 -7.816 -4.198 -22.967 -99.200 -91.000 HIS 80 0.900 -11.788 -19.471 -22.472 -99.200 -91.000 TRP 90 1.040 -10.010 -30.079 -20.377 -99.200 -91.000 TRP6 90 1.020 -9.096 -31.679 -21.861 -99.200 -91.000 PHE 95 1.000 -13.289 -22.867 -19.557 -99.200 -91.000 TYR 103 0.840 -16.580 -20.372 -21.809 -99.200 -91.000 PHE 113 1.000 -26.840 -13.354 -35.680 -99.200 -91.000 PHE 116 1.000 -27.740 -14.256 -42.025 -99.200 -91.000 PHE 118 1.000 -18.283 -8.055 -43.733 -99.200 -91.000 PHE 138 1.000 -3.912 -17.151 -49.367 -99.200 -91.000 TYR 143 0.840 -4.688 -31.885 -44.581 -99.200 -91.000 TRP 144 1.040 0.105 -33.850 -44.692 -99.200 -91.000 TRP6 144 1.020 -0.717 -34.278 -42.514 -99.200 -91.000 PHE 155 1.000 4.854 -23.222 -29.152 -99.200 -91.000 PHE 174 1.000 1.003 -3.354 -20.251 -99.200 -91.000 PHE 204 1.000 -19.532 -23.974 -37.805 -99.200 -91.000 TYR 207 0.840 -13.731 -23.620 -44.279 -99.200 -91.000 PHE 213 1.000 -26.575 -16.953 -47.038 -99.200 -91.000 TRP 219 1.040 -18.339 -27.471 -45.079 -99.200 -91.000 TRP6 219 1.020 -18.087 -26.598 -42.896 -99.200 -91.000 TYR 221 0.840 -8.942 -27.089 -49.174 -99.200 -91.000 TYR 222 0.840 -13.935 -26.889 -39.467 -99.200 -91.000 TYR 225 0.840 -7.720 -23.722 -42.160 -99.200 -91.000 TYR 240 0.840 3.865 -19.732 -19.363 -99.200 -91.000 TYR 242 0.840 10.485 -28.577 -19.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2bA1 MET 1 HA 0.02 -0.07 0.18 -0.75 4.52 3.90 2f2bA1 MET 1 HB2 0.03 0.02 0.05 -0.04 2.15 2.22 2f2bA1 MET 1 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.94 2f2bA1 MET 1 HG2 0.03 0.02 0.05 -0.04 2.63 2.68 2f2bA1 MET 1 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 2f2bA1 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2f2bA1 VAL 2 H 0.04 0.26 0.13 -0.55 8.24 8.12 2f2bA1 VAL 2 HA 0.03 0.00 0.64 -0.75 4.13 4.05 2f2bA1 VAL 2 HB 0.05 0.18 0.15 -0.04 2.12 2.46 2f2bA1 VAL 2 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 2f2bA1 VAL 2 HG23 0.03 -0.00 0.09 -0.04 0.95 1.03 2f2bA1 SER 3 H 0.02 0.07 0.19 -0.55 8.46 8.20 2f2bA1 SER 3 HA 0.03 0.16 0.39 -0.75 4.49 4.32 2f2bA1 SER 3 HB2 0.02 -0.04 0.17 -0.04 3.95 4.05 2f2bA1 SER 3 HB3 0.02 0.15 0.18 -0.04 3.93 4.24 2f2bA1 LEU 4 H 0.04 0.19 0.19 -0.55 8.37 8.24 2f2bA1 LEU 4 HA 0.11 0.17 0.43 -0.75 4.35 4.31 2f2bA1 LEU 4 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 2f2bA1 LEU 4 HB3 0.04 -0.03 0.12 -0.04 1.64 1.73 2f2bA1 LEU 4 HG 0.09 -0.04 -0.12 -0.04 1.64 1.54 2f2bA1 LEU 4 HD13 0.20 0.00 0.05 -0.04 0.93 1.14 2f2bA1 LEU 4 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2f2bA1 THR 5 H 0.03 0.09 -0.13 -0.55 8.28 7.72 2f2bA1 THR 5 HA 0.02 0.11 0.41 -0.75 4.39 4.17 2f2bA1 THR 5 HB 0.01 -0.04 0.08 -0.04 4.32 4.32 2f2bA1 THR 5 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 2f2bA1 LYS 6 H 0.02 0.10 -0.23 -0.55 8.42 7.75 2f2bA1 LYS 6 HA -0.00 0.07 0.45 -0.75 4.32 4.09 2f2bA1 LYS 6 HB2 0.02 0.07 0.07 -0.04 1.87 1.99 2f2bA1 LYS 6 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 2f2bA1 LYS 6 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2f2bA1 LYS 6 HG3 0.00 -0.09 0.03 -0.04 1.46 1.36 2f2bA1 LYS 6 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 2f2bA1 LYS 6 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 2f2bA1 LYS 6 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2f2bA1 LYS 6 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2f2bA1 ARG 7 H 0.04 0.50 -0.27 -0.55 8.46 8.18 2f2bA1 ARG 7 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2f2bA1 ARG 7 HB2 0.15 0.01 0.13 -0.04 1.90 2.14 2f2bA1 ARG 7 HB3 0.17 -0.06 0.04 -0.04 1.80 1.91 2f2bA1 ARG 7 HG2 0.08 0.03 -0.20 -0.04 1.67 1.53 2f2bA1 ARG 7 HG3 0.08 0.09 -0.16 -0.04 1.67 1.63 2f2bA1 ARG 7 HD2 0.25 -0.08 0.08 -0.04 3.22 3.43 2f2bA1 ARG 7 HD3 0.12 0.17 0.11 -0.04 3.22 3.57 2f2bA1 CYS 8 H 0.02 0.60 -0.19 -0.55 8.50 8.38 2f2bA1 CYS 8 HA -0.17 0.00 0.50 -0.75 4.58 4.15 2f2bA1 CYS 8 HB2 0.02 0.14 0.18 -0.04 2.97 3.26 2f2bA1 CYS 8 HB3 0.02 -0.05 0.01 -0.04 2.97 2.91 2f2bA1 ILE 9 H -0.02 0.45 -0.19 -0.55 8.25 7.95 2f2bA1 ILE 9 HA -0.02 0.03 0.46 -0.75 4.18 3.89 2f2bA1 ILE 9 HB -0.02 0.13 0.18 -0.04 1.89 2.14 2f2bA1 ILE 9 HG12 -0.10 -0.04 0.04 -0.04 1.49 1.35 2f2bA1 ILE 9 HG13 -0.04 0.22 0.11 -0.04 1.21 1.46 2f2bA1 ILE 9 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2f2bA1 ILE 9 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 2f2bA1 ALA 10 H -0.01 0.50 -0.26 -0.55 8.40 8.08 2f2bA1 ALA 10 HA 0.03 0.04 0.43 -0.75 4.34 4.08 2f2bA1 ALA 10 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 2f2bA1 GLU 11 H -0.12 0.54 -0.15 -0.55 8.60 8.32 2f2bA1 GLU 11 HA -0.08 -0.07 0.43 -0.75 4.29 3.81 2f2bA1 GLU 11 HB2 -0.24 0.15 0.17 -0.04 2.09 2.13 2f2bA1 GLU 11 HB3 -0.18 -0.08 -0.01 -0.04 1.99 1.68 2f2bA1 GLU 11 HG2 -0.64 0.24 0.10 -0.04 2.34 2.01 2f2bA1 GLU 11 HG3 -1.44 0.01 0.04 -0.04 2.34 0.90 2f2bA1 PHE 12 H 0.16 0.52 -0.30 -0.55 8.34 8.17 2f2bA1 PHE 12 HA 0.07 0.11 0.44 -0.75 4.62 4.50 2f2bA1 PHE 12 HB2 0.02 0.00 0.16 -0.04 3.15 3.29 2f2bA1 PHE 12 HB3 0.01 0.17 0.24 -0.04 3.06 3.44 2f2bA1 PHE 12 HD2 0.05 0.04 -0.12 -0.04 7.28 7.21 2f2bA1 PHE 12 HE2 0.11 0.00 -0.15 -0.04 7.38 7.30 2f2bA1 PHE 12 HZ -0.05 0.01 -0.05 -0.04 7.32 7.18 2f2bA1 ILE 13 H 0.25 0.62 -0.03 -0.55 8.25 8.53 2f2bA1 ILE 13 HA 0.16 0.02 0.42 -0.75 4.18 4.03 2f2bA1 ILE 13 HB 0.09 0.08 0.19 -0.04 1.89 2.21 2f2bA1 ILE 13 HG12 0.10 -0.04 0.04 -0.04 1.49 1.55 2f2bA1 ILE 13 HG13 0.21 0.12 0.11 -0.04 1.21 1.61 2f2bA1 ILE 13 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2f2bA1 ILE 13 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2f2bA1 GLY 14 H 0.07 0.67 -0.10 -0.55 8.43 8.53 2f2bA1 GLY 14 HA2 0.09 0.04 0.39 -0.51 4.01 4.02 2f2bA1 GLY 14 HA3 0.06 0.03 0.29 -0.51 4.01 3.87 2f2bA1 THR 15 H 0.05 0.56 -0.18 -0.55 8.28 8.16 2f2bA1 THR 15 HA 0.08 0.08 0.53 -0.75 4.39 4.32 2f2bA1 THR 15 HB -0.00 0.04 0.11 -0.04 4.32 4.43 2f2bA1 THR 15 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 2f2bA1 PHE 16 H 0.11 0.52 -0.21 -0.55 8.34 8.21 2f2bA1 PHE 16 HA -0.04 0.14 0.42 -0.75 4.62 4.38 2f2bA1 PHE 16 HB2 -0.29 0.02 0.18 -0.04 3.15 3.02 2f2bA1 PHE 16 HB3 -0.02 0.15 0.24 -0.04 3.06 3.40 2f2bA1 PHE 16 HD2 0.08 0.02 -0.26 -0.04 7.28 7.07 2f2bA1 PHE 16 HE2 -0.57 0.01 -0.13 -0.04 7.38 6.64 2f2bA1 PHE 16 HZ -0.26 0.00 -0.04 -0.04 7.32 6.98 2f2bA1 ILE 17 H 0.30 0.58 -0.14 -0.55 8.25 8.44 2f2bA1 ILE 17 HA 0.46 -0.01 0.40 -0.75 4.18 4.28 2f2bA1 ILE 17 HB 0.19 0.13 0.18 -0.04 1.89 2.35 2f2bA1 ILE 17 HG12 0.31 -0.05 0.03 -0.04 1.49 1.74 2f2bA1 ILE 17 HG13 0.28 0.10 0.09 -0.04 1.21 1.63 2f2bA1 ILE 17 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.95 2f2bA1 ILE 17 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 2f2bA1 LEU 18 H 0.14 0.51 -0.14 -0.55 8.37 8.34 2f2bA1 LEU 18 HA 0.12 0.01 0.38 -0.75 4.35 4.10 2f2bA1 LEU 18 HB2 0.12 0.08 0.16 -0.04 1.64 1.96 2f2bA1 LEU 18 HB3 0.11 0.07 0.21 -0.04 1.64 1.98 2f2bA1 LEU 18 HG 0.27 -0.03 0.07 -0.04 1.64 1.91 2f2bA1 LEU 18 HD13 0.12 0.01 0.05 -0.04 0.93 1.07 2f2bA1 LEU 18 HD23 0.24 -0.02 -0.17 -0.04 0.89 0.90 2f2bA1 VAL 19 H 0.02 0.54 -0.17 -0.55 8.24 8.08 2f2bA1 VAL 19 HA -0.07 -0.01 0.56 -0.75 4.13 3.86 2f2bA1 VAL 19 HB -0.10 0.06 0.19 -0.04 2.12 2.22 2f2bA1 VAL 19 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.77 2f2bA1 VAL 19 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 2f2bA1 PHE 20 H -0.10 0.69 0.01 -0.55 8.34 8.39 2f2bA1 PHE 20 HA -0.42 0.06 0.33 -0.75 4.62 3.83 2f2bA1 PHE 20 HB2 -0.75 0.00 0.17 -0.04 3.15 2.53 2f2bA1 PHE 20 HB3 -0.37 -0.00 0.17 -0.04 3.06 2.82 2f2bA1 PHE 20 HD2 -1.15 0.06 -0.15 -0.04 7.28 5.99 2f2bA1 PHE 20 HE2 -0.35 0.01 -0.19 -0.04 7.38 6.80 2f2bA1 PHE 20 HZ -0.13 0.00 -0.04 -0.04 7.32 7.10 2f2bA1 PHE 21 H 0.15 0.56 -0.08 -0.55 8.34 8.42 2f2bA1 PHE 21 HA -0.09 0.07 0.56 -0.75 4.62 4.41 2f2bA1 PHE 21 HB2 -0.01 0.14 0.15 -0.04 3.15 3.39 2f2bA1 PHE 21 HB3 -0.02 0.01 0.02 -0.04 3.06 3.02 2f2bA1 PHE 21 HD2 0.13 0.10 0.08 -0.04 7.28 7.54 2f2bA1 PHE 21 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.39 2f2bA1 PHE 21 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2f2bA1 GLY 22 H -0.33 0.51 -0.02 -0.55 8.43 8.04 2f2bA1 GLY 22 HA2 -0.93 -0.02 0.30 -0.51 4.01 2.85 2f2bA1 GLY 22 HA3 -2.35 0.11 0.37 -0.51 4.01 1.64 2f2bA1 ALA 23 H -0.52 0.30 0.14 -0.55 8.40 7.76 2f2bA1 ALA 23 HA -0.05 0.04 0.47 -0.75 4.34 4.05 2f2bA1 ALA 23 HB3 -0.13 0.12 0.16 -0.04 1.41 1.51 2f2bA1 GLY 24 H -0.69 0.28 -0.63 -0.55 8.43 6.85 2f2bA1 GLY 24 HA2 -1.54 -0.05 0.36 -0.51 4.01 2.27 2f2bA1 GLY 24 HA3 -1.71 0.29 0.31 -0.51 4.01 2.39 2f2bA1 SER 25 H -0.38 0.52 -0.23 -0.55 8.46 7.82 2f2bA1 SER 25 HA -0.12 -0.01 0.42 -0.75 4.49 4.02 2f2bA1 SER 25 HB2 -0.07 -0.11 0.07 -0.04 3.95 3.81 2f2bA1 SER 25 HB3 -0.11 0.12 0.20 -0.04 3.93 4.10 2f2bA1 ALA 26 H -0.17 0.40 -0.29 -0.55 8.40 7.79 2f2bA1 ALA 26 HA -0.15 -0.03 0.47 -0.75 4.34 3.88 2f2bA1 ALA 26 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2f2bA1 ALA 27 H -0.19 0.49 -0.14 -0.55 8.40 8.02 2f2bA1 ALA 27 HA -0.07 0.09 0.54 -0.75 4.34 4.14 2f2bA1 ALA 27 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2f2bA1 VAL 28 H -0.07 0.61 -0.15 -0.55 8.24 8.08 2f2bA1 VAL 28 HA -0.01 0.00 0.38 -0.75 4.13 3.75 2f2bA1 VAL 28 HB -0.04 0.12 0.14 -0.04 2.12 2.31 2f2bA1 VAL 28 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 2f2bA1 VAL 28 HG23 0.11 0.05 0.03 -0.04 0.95 1.10 2f2bA1 THR 29 H -0.10 0.52 -0.22 -0.55 8.28 7.94 2f2bA1 THR 29 HA -0.08 -0.02 0.37 -0.75 4.39 3.90 2f2bA1 THR 29 HB -0.18 0.17 0.14 -0.04 4.32 4.42 2f2bA1 THR 29 HG23 -0.20 -0.04 -0.05 -0.04 1.22 0.89 2f2bA1 LEU 30 H -0.09 0.50 -0.20 -0.55 8.37 8.03 2f2bA1 LEU 30 HA -0.08 -0.03 0.33 -0.75 4.35 3.82 2f2bA1 LEU 30 HB2 -0.07 0.10 0.11 -0.04 1.64 1.75 2f2bA1 LEU 30 HB3 -0.06 0.08 -0.08 -0.04 1.64 1.54 2f2bA1 LEU 30 HG -0.11 0.00 0.01 -0.04 1.64 1.50 2f2bA1 LEU 30 HD13 -0.07 0.05 0.01 -0.04 0.93 0.88 2f2bA1 LEU 30 HD23 -0.07 -0.04 -0.13 -0.04 0.89 0.61 2f2bA1 MET 31 H -0.05 0.45 -0.26 -0.55 8.47 8.06 2f2bA1 MET 31 HA -0.04 0.01 0.44 -0.75 4.52 4.18 2f2bA1 MET 31 HB2 -0.03 0.11 0.16 -0.04 2.15 2.34 2f2bA1 MET 31 HB3 -0.04 -0.05 -0.01 -0.04 2.03 1.89 2f2bA1 MET 31 HG2 -0.04 -0.08 -0.13 -0.04 2.63 2.33 2f2bA1 MET 31 HG3 -0.03 0.21 -0.03 -0.04 2.56 2.68 2f2bA1 MET 31 HE3 -0.07 0.01 -0.10 -0.04 2.10 1.90 2f2bA1 ILE 32 H -0.05 0.56 -0.08 -0.55 8.25 8.13 2f2bA1 ILE 32 HA -0.03 0.11 0.59 -0.75 4.18 4.09 2f2bA1 ILE 32 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 2f2bA1 ILE 32 HG12 -0.05 0.18 0.16 -0.04 1.49 1.74 2f2bA1 ILE 32 HG13 -0.05 0.04 -0.17 -0.04 1.21 0.99 2f2bA1 ILE 32 HG23 -0.03 0.02 0.01 -0.04 0.93 0.89 2f2bA1 ILE 32 HD13 -0.04 -0.05 -0.03 -0.04 0.88 0.72 2f2bA1 ALA 33 H -0.05 0.27 -0.41 -0.55 8.40 7.67 2f2bA1 ALA 33 HA -0.03 0.10 0.75 -0.75 4.34 4.40 2f2bA1 ALA 33 HB3 -0.05 -0.05 0.09 -0.04 1.41 1.36 2f2bA1 SER 34 H -0.04 0.23 -0.29 -0.55 8.46 7.82 2f2bA1 SER 34 HA -0.03 -0.03 0.43 -0.75 4.49 4.11 2f2bA1 SER 34 HB2 -0.03 0.12 0.20 -0.04 3.95 4.20 2f2bA1 SER 34 HB3 -0.03 0.07 0.13 -0.04 3.93 4.06 2f2bA1 GLY 35 H -0.02 0.14 0.21 -0.55 8.43 8.21 2f2bA1 GLY 35 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.81 2f2bA1 GLY 35 HA3 -0.01 0.15 0.76 -0.51 4.01 4.39 2f2bA1 GLY 36 H -0.02 0.52 -0.13 -0.55 8.43 8.26 2f2bA1 GLY 36 HA2 -0.01 0.04 0.49 -0.51 4.01 4.02 2f2bA1 GLY 36 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2f2bA1 THR 37 H -0.00 0.14 0.14 -0.55 8.28 8.00 2f2bA1 THR 37 HA 0.00 0.16 0.88 -0.75 4.39 4.68 2f2bA1 THR 37 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 2f2bA1 THR 37 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2f2bA1 SER 38 H 0.01 0.17 0.09 -0.55 8.46 8.19 2f2bA1 SER 38 HA 0.02 0.12 0.64 -0.75 4.49 4.52 2f2bA1 SER 38 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.84 2f2bA1 SER 38 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 2f2bA1 PRO 39 HA 0.03 0.10 0.48 -0.51 4.44 4.53 2f2bA1 PRO 39 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 2f2bA1 PRO 39 HB3 0.03 0.04 0.12 -0.04 2.02 2.16 2f2bA1 PRO 39 HG2 0.06 -0.03 0.08 -0.04 2.03 2.11 2f2bA1 PRO 39 HG3 0.05 0.04 0.08 -0.04 2.03 2.15 2f2bA1 PRO 39 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2f2bA1 PRO 39 HD3 0.03 0.21 0.22 -0.04 3.65 4.07 2f2bA1 ASN 40 H 0.06 0.24 -0.10 -0.55 8.53 8.18 2f2bA1 ASN 40 HA 0.06 0.18 0.43 -0.75 4.76 4.68 2f2bA1 ASN 40 HB2 0.08 0.01 0.13 -0.04 2.88 3.05 2f2bA1 ASN 40 HB3 0.06 0.15 -0.14 -0.04 2.79 2.83 2f2bA1 ASN 40 HD21 0.15 0.01 -0.07 -0.04 7.03 7.08 2f2bA1 ASN 40 HD22 0.09 0.02 -0.19 -0.04 7.74 7.62 2f2bA1 PRO 41 HA 0.08 0.16 0.35 -0.51 4.44 4.51 2f2bA1 PRO 41 HB2 0.11 -0.01 0.00 -0.04 2.28 2.34 2f2bA1 PRO 41 HB3 0.07 0.04 0.05 -0.04 2.02 2.15 2f2bA1 PRO 41 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2f2bA1 PRO 41 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 2f2bA1 PRO 41 HD2 0.07 0.08 0.18 -0.04 3.68 3.98 2f2bA1 PRO 41 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 2f2bA1 PHE 42 H 0.26 0.04 -0.29 -0.55 8.34 7.79 2f2bA1 PHE 42 HA 0.13 0.12 0.42 -0.75 4.62 4.53 2f2bA1 PHE 42 HB2 0.06 -0.03 0.06 -0.04 3.15 3.19 2f2bA1 PHE 42 HB3 0.07 -0.04 -0.03 -0.04 3.06 3.01 2f2bA1 PHE 42 HD2 0.08 0.04 0.02 -0.04 7.28 7.38 2f2bA1 PHE 42 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 2f2bA1 PHE 42 HZ -0.08 -0.06 -0.02 -0.04 7.32 7.11 2f2bA1 ASN 43 H 0.16 0.27 -0.32 -0.55 8.53 8.10 2f2bA1 ASN 43 HA 0.06 0.08 0.63 -0.75 4.76 4.78 2f2bA1 ASN 43 HB2 0.11 -0.04 0.03 -0.04 2.88 2.93 2f2bA1 ASN 43 HB3 0.08 0.06 0.18 -0.04 2.79 3.08 2f2bA1 ASN 43 HD21 0.03 -0.02 -0.60 -0.04 7.03 6.41 2f2bA1 ASN 43 HD22 0.07 0.00 -0.09 -0.04 7.74 7.68 2f2bA1 ILE 44 H 0.12 0.20 0.14 -0.55 8.25 8.16 2f2bA1 ILE 44 HA 0.02 0.24 0.67 -0.75 4.18 4.36 2f2bA1 ILE 44 HB -0.06 0.03 0.15 -0.04 1.89 1.96 2f2bA1 ILE 44 HG12 0.26 0.01 0.10 -0.04 1.49 1.81 2f2bA1 ILE 44 HG13 0.02 -0.15 -0.28 -0.04 1.21 0.76 2f2bA1 ILE 44 HG23 -0.05 0.06 0.00 -0.04 0.93 0.90 2f2bA1 ILE 44 HD13 -0.24 0.02 -0.02 -0.04 0.88 0.60 2f2bA1 GLY 45 H 0.01 0.06 -0.34 -0.55 8.43 7.61 2f2bA1 GLY 45 HA2 -0.03 0.04 0.21 -0.51 4.01 3.72 2f2bA1 GLY 45 HA3 -0.04 0.31 0.71 -0.51 4.01 4.48 2f2bA1 ILE 46 H -0.06 0.20 -0.08 -0.55 8.25 7.77 2f2bA1 ILE 46 HA -0.29 0.09 0.57 -0.75 4.18 3.80 2f2bA1 ILE 46 HB -0.30 0.01 0.12 -0.04 1.89 1.68 2f2bA1 ILE 46 HG12 -0.36 0.02 -0.03 -0.04 1.49 1.08 2f2bA1 ILE 46 HG13 -0.18 0.00 -0.08 -0.04 1.21 0.91 2f2bA1 ILE 46 HG23 -1.71 0.01 -0.18 -0.04 0.93 -1.00 2f2bA1 ILE 46 HD13 -0.29 0.03 -0.03 -0.04 0.88 0.55 2f2bA1 GLY 47 H -0.19 0.14 0.16 -0.55 8.43 7.99 2f2bA1 GLY 47 HA2 -0.07 0.14 0.36 -0.51 4.01 3.94 2f2bA1 GLY 47 HA3 -0.01 0.26 0.73 -0.51 4.01 4.48 2f2bA1 LEU 48 H -0.06 0.36 -0.42 -0.55 8.37 7.71 2f2bA1 LEU 48 HA 0.00 0.10 0.36 -0.75 4.35 4.06 2f2bA1 LEU 48 HB2 -0.02 -0.11 -0.06 -0.04 1.64 1.42 2f2bA1 LEU 48 HB3 -0.03 0.07 0.10 -0.04 1.64 1.73 2f2bA1 LEU 48 HG 0.00 0.02 -0.16 -0.04 1.64 1.47 2f2bA1 LEU 48 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.55 2f2bA1 LEU 48 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 2f2bA1 LEU 49 H -0.05 0.02 -0.01 -0.55 8.37 7.79 2f2bA1 LEU 49 HA -0.01 0.27 0.80 -0.75 4.35 4.65 2f2bA1 LEU 49 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 2f2bA1 LEU 49 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2f2bA1 LEU 49 HG -0.03 -0.05 -0.02 -0.04 1.64 1.49 2f2bA1 LEU 49 HD13 -0.03 0.04 -0.05 -0.04 0.93 0.85 2f2bA1 LEU 49 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2f2bA1 GLY 50 H -0.05 -0.11 -0.10 -0.55 8.43 7.63 2f2bA1 GLY 50 HA2 -0.01 0.33 0.91 -0.51 4.01 4.73 2f2bA1 GLY 50 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 2f2bA1 GLY 51 H -0.01 0.39 -0.17 -0.55 8.43 8.10 2f2bA1 GLY 51 HA2 0.04 0.27 0.41 -0.51 4.01 4.22 2f2bA1 GLY 51 HA3 0.04 0.06 0.44 -0.51 4.01 4.04 2f2bA1 LEU 52 H 0.08 0.22 0.23 -0.55 8.37 8.35 2f2bA1 LEU 52 HA 0.26 0.10 0.47 -0.75 4.35 4.43 2f2bA1 LEU 52 HB2 0.09 0.03 0.17 -0.04 1.64 1.89 2f2bA1 LEU 52 HB3 0.07 0.03 0.06 -0.04 1.64 1.76 2f2bA1 LEU 52 HG 0.12 -0.10 0.13 -0.04 1.64 1.76 2f2bA1 LEU 52 HD13 0.08 0.06 0.09 -0.04 0.93 1.13 2f2bA1 LEU 52 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2f2bA1 GLY 53 H 0.05 0.33 -0.23 -0.55 8.43 8.03 2f2bA1 GLY 53 HA2 0.04 0.02 0.42 -0.51 4.01 3.99 2f2bA1 GLY 53 HA3 0.02 0.17 0.29 -0.51 4.01 3.99 2f2bA1 ASP 54 H -0.02 0.41 -0.54 -0.55 8.40 7.70 2f2bA1 ASP 54 HA -0.09 0.09 0.41 -0.75 4.63 4.29 2f2bA1 ASP 54 HB2 -0.23 0.23 0.04 -0.04 2.71 2.70 2f2bA1 ASP 54 HB3 -0.37 0.03 -0.05 -0.04 2.70 2.27 2f2bA1 TRP 55 H 0.10 0.21 -0.28 -0.55 7.97 7.46 2f2bA1 TRP 55 HA -0.03 0.07 0.46 -0.75 4.62 4.37 2f2bA1 TRP 55 HB2 -0.04 0.07 0.20 -0.04 3.23 3.42 2f2bA1 TRP 55 HB3 -0.06 0.06 0.04 -0.04 3.23 3.23 2f2bA1 TRP 55 HD1 -0.07 -0.02 -0.05 -0.04 7.22 7.03 2f2bA1 TRP 55 HE1 -0.19 0.08 -0.05 -0.04 10.20 10.00 2f2bA1 TRP 55 HE3 -0.05 -0.04 -0.01 -0.04 7.59 7.45 2f2bA1 TRP 55 HZ2 -0.30 0.06 -0.17 -0.04 7.44 6.99 2f2bA1 TRP 55 HZ3 -0.03 0.09 -0.04 -0.04 7.13 7.11 2f2bA1 TRP 55 HH2 0.08 0.13 -0.12 -0.04 7.19 7.24 2f2bA1 VAL 56 H 0.14 0.51 -0.06 -0.55 8.24 8.28 2f2bA1 VAL 56 HA 0.08 0.09 0.51 -0.75 4.13 4.06 2f2bA1 VAL 56 HB 0.06 0.03 0.09 -0.04 2.12 2.27 2f2bA1 VAL 56 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 2f2bA1 VAL 56 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 2f2bA1 ALA 57 H 0.03 0.41 -0.36 -0.55 8.40 7.93 2f2bA1 ALA 57 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2f2bA1 ALA 57 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2f2bA1 ILE 58 H 0.02 0.51 -0.12 -0.55 8.25 8.10 2f2bA1 ILE 58 HA 0.03 0.03 0.44 -0.75 4.18 3.93 2f2bA1 ILE 58 HB 0.14 0.07 0.13 -0.04 1.89 2.19 2f2bA1 ILE 58 HG12 -0.09 -0.03 -0.22 -0.04 1.49 1.10 2f2bA1 ILE 58 HG13 -0.13 0.08 0.04 -0.04 1.21 1.16 2f2bA1 ILE 58 HG23 0.27 0.01 -0.11 -0.04 0.93 1.06 2f2bA1 ILE 58 HD13 -0.49 -0.02 -0.04 -0.04 0.88 0.29 2f2bA1 GLY 59 H 0.15 0.62 -0.18 -0.55 8.43 8.47 2f2bA1 GLY 59 HA2 0.13 0.02 0.40 -0.51 4.01 4.05 2f2bA1 GLY 59 HA3 0.06 0.16 0.41 -0.51 4.01 4.13 2f2bA1 LEU 60 H -0.05 0.59 -0.28 -0.55 8.37 8.08 2f2bA1 LEU 60 HA -0.43 -0.04 0.56 -0.75 4.35 3.69 2f2bA1 LEU 60 HB2 -0.19 0.14 0.15 -0.04 1.64 1.69 2f2bA1 LEU 60 HB3 -0.97 -0.08 0.04 -0.04 1.64 0.58 2f2bA1 LEU 60 HG -0.14 0.15 0.07 -0.04 1.64 1.68 2f2bA1 LEU 60 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2f2bA1 LEU 60 HD23 -0.42 -0.03 -0.01 -0.04 0.89 0.40 2f2bA1 ALA 61 H -0.02 0.55 -0.13 -0.55 8.40 8.25 2f2bA1 ALA 61 HA 0.05 -0.02 0.44 -0.75 4.34 4.05 2f2bA1 ALA 61 HB3 -0.03 0.06 0.14 -0.04 1.41 1.55 2f2bA1 PHE 62 H 0.18 0.50 -0.25 -0.55 8.34 8.23 2f2bA1 PHE 62 HA 0.04 0.02 0.50 -0.75 4.62 4.42 2f2bA1 PHE 62 HB2 -0.01 0.18 0.20 -0.04 3.15 3.47 2f2bA1 PHE 62 HB3 -0.00 -0.05 -0.03 -0.04 3.06 2.94 2f2bA1 PHE 62 HD2 0.01 0.07 0.01 -0.04 7.28 7.34 2f2bA1 PHE 62 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.24 2f2bA1 PHE 62 HZ -0.04 0.07 -0.09 -0.04 7.32 7.23 2f2bA1 GLY 63 H 0.05 0.72 0.11 -0.55 8.43 8.76 2f2bA1 GLY 63 HA2 0.07 0.02 0.46 -0.51 4.01 4.04 2f2bA1 GLY 63 HA3 -0.07 0.09 0.31 -0.51 4.01 3.83 2f2bA1 PHE 64 H -0.11 0.87 -0.06 -0.55 8.34 8.48 2f2bA1 PHE 64 HA 0.04 -0.01 0.51 -0.75 4.62 4.41 2f2bA1 PHE 64 HB2 -0.00 0.14 0.09 -0.04 3.15 3.34 2f2bA1 PHE 64 HB3 -0.01 -0.06 0.03 -0.04 3.06 2.98 2f2bA1 PHE 64 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 2f2bA1 PHE 64 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.32 2f2bA1 PHE 64 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2f2bA1 ALA 65 H 0.11 0.44 -0.29 -0.55 8.40 8.12 2f2bA1 ALA 65 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 2f2bA1 ALA 65 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 2f2bA1 ILE 66 H 0.12 0.59 -0.13 -0.55 8.25 8.28 2f2bA1 ILE 66 HA 0.09 0.01 0.45 -0.75 4.18 3.97 2f2bA1 ILE 66 HB 0.10 0.09 0.19 -0.04 1.89 2.22 2f2bA1 ILE 66 HG12 0.12 -0.05 0.02 -0.04 1.49 1.53 2f2bA1 ILE 66 HG13 0.17 0.11 0.08 -0.04 1.21 1.52 2f2bA1 ILE 66 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2f2bA1 ILE 66 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.87 2f2bA1 ALA 67 H 0.14 0.59 -0.07 -0.55 8.40 8.50 2f2bA1 ALA 67 HA 0.06 0.06 0.38 -0.75 4.34 4.09 2f2bA1 ALA 67 HB3 0.24 0.00 0.04 -0.04 1.41 1.65 2f2bA1 ALA 68 H 0.12 0.65 -0.16 -0.55 8.40 8.46 2f2bA1 ALA 68 HA 0.14 -0.02 0.36 -0.75 4.34 4.07 2f2bA1 ALA 68 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2f2bA1 SER 69 H 0.06 0.59 -0.25 -0.55 8.46 8.32 2f2bA1 SER 69 HA 0.05 -0.02 0.41 -0.75 4.49 4.18 2f2bA1 SER 69 HB2 0.06 0.17 0.18 -0.04 3.95 4.32 2f2bA1 SER 69 HB3 0.05 -0.15 0.03 -0.04 3.93 3.82 2f2bA1 ILE 70 H 0.00 0.66 -0.10 -0.55 8.25 8.26 2f2bA1 ILE 70 HA -0.04 -0.03 0.44 -0.75 4.18 3.81 2f2bA1 ILE 70 HB -0.22 0.07 0.20 -0.04 1.89 1.90 2f2bA1 ILE 70 HG12 -0.03 0.06 0.03 -0.04 1.49 1.52 2f2bA1 ILE 70 HG13 -0.01 0.17 0.08 -0.04 1.21 1.41 2f2bA1 ILE 70 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 2f2bA1 ILE 70 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.74 2f2bA1 TYR 71 H 0.02 0.61 -0.09 -0.55 8.29 8.28 2f2bA1 TYR 71 HA 0.01 0.02 0.51 -0.75 4.56 4.34 2f2bA1 TYR 71 HB2 -0.00 0.12 0.14 -0.04 3.06 3.27 2f2bA1 TYR 71 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.95 2f2bA1 TYR 71 HD2 -0.01 0.09 -0.04 -0.04 7.15 7.15 2f2bA1 TYR 71 HE2 -0.02 0.05 0.01 -0.04 6.85 6.85 2f2bA1 ALA 72 H 0.09 0.42 -0.23 -0.55 8.40 8.13 2f2bA1 ALA 72 HA 0.06 0.10 0.63 -0.75 4.34 4.38 2f2bA1 ALA 72 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2f2bA1 LEU 73 H 0.03 0.70 0.06 -0.55 8.37 8.61 2f2bA1 LEU 73 HA 0.03 0.20 0.98 -0.75 4.35 4.81 2f2bA1 LEU 73 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 2f2bA1 LEU 73 HB3 0.01 -0.18 0.12 -0.04 1.64 1.55 2f2bA1 LEU 73 HG 0.03 0.04 -0.08 -0.04 1.64 1.59 2f2bA1 LEU 73 HD13 0.04 0.02 0.01 -0.04 0.93 0.97 2f2bA1 LEU 73 HD23 0.03 0.03 -0.10 -0.04 0.89 0.81 2f2bA1 GLY 74 H 0.00 0.64 0.01 -0.55 8.43 8.54 2f2bA1 GLY 74 HA2 0.02 -0.07 0.17 -0.51 4.01 3.62 2f2bA1 GLY 74 HA3 -0.01 0.24 0.32 -0.51 4.01 4.05 2f2bA1 ASN 75 H 0.03 0.21 -0.27 -0.55 8.53 7.95 2f2bA1 ASN 75 HA 0.04 0.14 0.43 -0.75 4.76 4.62 2f2bA1 ASN 75 HB2 0.03 0.03 -0.04 -0.04 2.88 2.86 2f2bA1 ASN 75 HB3 0.03 0.01 0.09 -0.04 2.79 2.89 2f2bA1 ASN 75 HD21 0.04 -0.02 0.01 -0.04 7.03 7.03 2f2bA1 ASN 75 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 2f2bA1 ILE 76 H 0.03 0.27 -0.67 -0.55 8.25 7.34 2f2bA1 ILE 76 HA 0.04 0.19 0.89 -0.75 4.18 4.54 2f2bA1 ILE 76 HB 0.02 0.00 0.23 -0.04 1.89 2.11 2f2bA1 ILE 76 HG12 0.02 0.01 -0.06 -0.04 1.49 1.43 2f2bA1 ILE 76 HG13 0.03 -0.04 -0.17 -0.04 1.21 0.99 2f2bA1 ILE 76 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2f2bA1 ILE 76 HD13 0.02 0.00 0.05 -0.04 0.88 0.90 2f2bA1 SER 77 H 0.03 0.35 0.23 -0.55 8.46 8.52 2f2bA1 SER 77 HA 0.12 0.28 0.95 -0.75 4.49 5.09 2f2bA1 SER 77 HB2 -0.16 -0.00 0.15 -0.04 3.95 3.89 2f2bA1 SER 77 HB3 -0.05 0.01 0.14 -0.04 3.93 3.99 2f2bA1 GLY 78 H 0.06 0.27 0.10 -0.55 8.43 8.31 2f2bA1 GLY 78 HA2 0.10 0.24 0.38 -0.51 4.01 4.22 2f2bA1 GLY 78 HA3 0.18 0.16 0.75 -0.51 4.01 4.59 2f2bA1 CYS 79 H 0.02 -0.04 -0.31 -0.55 8.50 7.61 2f2bA1 CYS 79 HA 0.00 -0.08 0.15 -0.75 4.58 3.90 2f2bA1 CYS 79 HB2 0.02 -0.09 -0.39 -0.04 2.97 2.47 2f2bA1 CYS 79 HB3 0.02 0.16 -0.05 -0.04 2.97 3.06 2f2bA1 HIS 80 H 0.04 0.05 -0.17 -0.55 8.41 7.78 2f2bA1 HIS 80 HA -0.02 0.23 0.40 -0.75 4.63 4.49 2f2bA1 HIS 80 HB2 0.03 -0.13 0.03 -0.04 3.26 3.15 2f2bA1 HIS 80 HB3 -0.02 -0.05 -0.06 -0.04 3.20 3.02 2f2bA1 HIS 80 HD2 -0.01 0.11 -0.47 -0.04 6.97 6.56 2f2bA1 HIS 80 HE1 -2.16 0.01 -0.04 -0.04 7.75 5.52 2f2bA1 ILE 81 H 0.05 0.02 -0.07 -0.55 8.25 7.69 2f2bA1 ILE 81 HA 0.04 -0.00 0.22 -0.75 4.18 3.68 2f2bA1 ILE 81 HB 0.06 -0.00 -0.02 -0.04 1.89 1.89 2f2bA1 ILE 81 HG12 0.06 0.11 -0.87 -0.04 1.49 0.75 2f2bA1 ILE 81 HG13 0.06 0.07 -0.15 -0.04 1.21 1.16 2f2bA1 ILE 81 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.75 2f2bA1 ILE 81 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2f2bA1 ASN 82 H 0.10 0.02 -0.61 -0.55 8.53 7.50 2f2bA1 ASN 82 HA 0.06 0.04 0.65 -0.75 4.76 4.76 2f2bA1 ASN 82 HB2 0.04 0.28 -0.20 -0.04 2.88 2.97 2f2bA1 ASN 82 HB3 0.03 0.00 0.07 -0.04 2.79 2.85 2f2bA1 ASN 82 HD21 0.01 0.58 0.21 -0.04 7.03 7.79 2f2bA1 ASN 82 HD22 0.01 0.08 0.02 -0.04 7.74 7.80 2f2bA1 PRO 83 HA 0.07 0.08 0.43 -0.51 4.44 4.51 2f2bA1 PRO 83 HB2 0.04 0.05 0.09 -0.04 2.28 2.42 2f2bA1 PRO 83 HB3 0.04 0.09 0.10 -0.04 2.02 2.20 2f2bA1 PRO 83 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 2f2bA1 PRO 83 HG3 0.05 0.10 0.08 -0.04 2.03 2.22 2f2bA1 PRO 83 HD2 0.06 -0.05 0.26 -0.04 3.68 3.90 2f2bA1 PRO 83 HD3 0.06 0.21 0.10 -0.04 3.65 3.99 2f2bA1 ALA 84 H 0.03 0.12 -0.19 -0.55 8.40 7.82 2f2bA1 ALA 84 HA 0.03 0.08 0.42 -0.75 4.34 4.12 2f2bA1 ALA 84 HB3 0.02 0.08 -0.10 -0.04 1.41 1.37 2f2bA1 VAL 85 H 0.01 0.20 -0.26 -0.55 8.24 7.63 2f2bA1 VAL 85 HA -0.06 0.11 0.49 -0.75 4.13 3.92 2f2bA1 VAL 85 HB -0.04 0.07 0.12 -0.04 2.12 2.23 2f2bA1 VAL 85 HG13 -0.24 0.02 -0.12 -0.04 0.97 0.59 2f2bA1 VAL 85 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 2f2bA1 THR 86 H 0.01 0.38 -0.08 -0.55 8.28 8.03 2f2bA1 THR 86 HA -0.22 0.09 0.33 -0.75 4.39 3.84 2f2bA1 THR 86 HB 0.08 0.07 0.12 -0.04 4.32 4.55 2f2bA1 THR 86 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2f2bA1 ILE 87 H 0.06 0.51 -0.18 -0.55 8.25 8.08 2f2bA1 ILE 87 HA 0.24 0.02 0.42 -0.75 4.18 4.11 2f2bA1 ILE 87 HB 0.09 0.06 0.13 -0.04 1.89 2.13 2f2bA1 ILE 87 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.37 2f2bA1 ILE 87 HG13 0.03 0.06 0.07 -0.04 1.21 1.33 2f2bA1 ILE 87 HG23 0.23 -0.00 -0.09 -0.04 0.93 1.02 2f2bA1 ILE 87 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 2f2bA1 GLY 88 H 0.06 0.46 -0.29 -0.55 8.43 8.11 2f2bA1 GLY 88 HA2 0.08 -0.01 0.30 -0.51 4.01 3.87 2f2bA1 GLY 88 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 2f2bA1 LEU 89 H -0.01 0.62 -0.19 -0.55 8.37 8.26 2f2bA1 LEU 89 HA -0.00 0.07 0.34 -0.75 4.35 4.00 2f2bA1 LEU 89 HB2 -0.05 0.07 0.03 -0.04 1.64 1.65 2f2bA1 LEU 89 HB3 0.05 -0.01 -0.23 -0.04 1.64 1.40 2f2bA1 LEU 89 HG -0.20 0.12 0.01 -0.04 1.64 1.52 2f2bA1 LEU 89 HD13 -0.61 -0.01 -0.12 -0.04 0.93 0.15 2f2bA1 LEU 89 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.69 2f2bA1 TRP 90 H 0.33 0.46 -0.25 -0.55 7.97 7.97 2f2bA1 TRP 90 HA 0.11 0.07 0.49 -0.75 4.62 4.53 2f2bA1 TRP 90 HB2 0.18 -0.01 0.04 -0.04 3.23 3.40 2f2bA1 TRP 90 HB3 0.08 0.09 0.19 -0.04 3.23 3.55 2f2bA1 TRP 90 HD1 0.03 0.06 0.01 -0.04 7.22 7.28 2f2bA1 TRP 90 HE1 0.01 -0.08 0.06 -0.04 10.20 10.15 2f2bA1 TRP 90 HE3 0.04 0.16 0.02 -0.04 7.59 7.77 2f2bA1 TRP 90 HZ2 0.02 -0.02 -0.00 -0.04 7.44 7.39 2f2bA1 TRP 90 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.09 2f2bA1 TRP 90 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 2f2bA1 SER 91 H 0.17 0.57 -0.19 -0.55 8.46 8.46 2f2bA1 SER 91 HA -0.81 -0.02 0.36 -0.75 4.49 3.27 2f2bA1 SER 91 HB2 -0.11 -0.07 0.11 -0.04 3.95 3.84 2f2bA1 SER 91 HB3 0.09 0.00 0.13 -0.04 3.93 4.11 2f2bA1 VAL 92 H -0.08 0.31 -0.54 -0.55 8.24 7.38 2f2bA1 VAL 92 HA -0.11 0.19 0.92 -0.75 4.13 4.38 2f2bA1 VAL 92 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 2f2bA1 VAL 92 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2f2bA1 VAL 92 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 2f2bA1 LYS 93 H -0.23 0.50 -0.22 -0.55 8.42 7.92 2f2bA1 LYS 93 HA -0.10 -0.00 0.35 -0.75 4.32 3.82 2f2bA1 LYS 93 HB2 -0.05 0.18 0.05 -0.04 1.87 2.01 2f2bA1 LYS 93 HB3 -0.05 -0.08 0.17 -0.04 1.79 1.78 2f2bA1 LYS 93 HG2 -0.14 0.01 -0.34 -0.04 1.46 0.95 2f2bA1 LYS 93 HG3 -0.08 -0.04 -0.06 -0.04 1.46 1.24 2f2bA1 LYS 93 HD2 -0.12 -0.09 0.03 -0.04 1.69 1.47 2f2bA1 LYS 93 HD3 -0.29 0.16 0.09 -0.04 1.68 1.60 2f2bA1 LYS 93 HE2 -0.27 0.10 -0.02 -0.04 2.99 2.76 2f2bA1 LYS 93 HE3 -0.14 -0.05 -0.01 -0.04 2.99 2.76 2f2bA1 LYS 94 H 0.04 0.62 -0.04 -0.55 8.42 8.48 2f2bA1 LYS 94 HA 0.05 0.20 0.84 -0.75 4.32 4.66 2f2bA1 LYS 94 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 2f2bA1 LYS 94 HB3 0.05 -0.03 0.11 -0.04 1.79 1.87 2f2bA1 LYS 94 HG2 0.01 0.16 -0.30 -0.04 1.46 1.28 2f2bA1 LYS 94 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.30 2f2bA1 LYS 94 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 2f2bA1 LYS 94 HD3 0.02 0.10 -0.05 -0.04 1.68 1.71 2f2bA1 LYS 94 HE2 0.02 0.12 -0.04 -0.04 2.99 3.04 2f2bA1 LYS 94 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 2f2bA1 PHE 95 H 0.18 0.19 -0.18 -0.55 8.34 7.97 2f2bA1 PHE 95 HA 0.06 0.18 0.50 -0.75 4.62 4.61 2f2bA1 PHE 95 HB2 0.09 0.08 -0.31 -0.04 3.15 2.97 2f2bA1 PHE 95 HB3 0.16 -0.07 -0.16 -0.04 3.06 2.94 2f2bA1 PHE 95 HD2 0.08 0.05 -0.07 -0.04 7.28 7.30 2f2bA1 PHE 95 HE2 -0.30 0.01 -0.21 -0.04 7.38 6.84 2f2bA1 PHE 95 HZ -1.84 -0.03 -0.04 -0.04 7.32 5.36 2f2bA1 PRO 96 HA 0.00 0.08 0.52 -0.51 4.44 4.53 2f2bA1 PRO 96 HB2 -0.19 -0.13 0.02 -0.04 2.28 1.94 2f2bA1 PRO 96 HB3 -0.14 0.13 0.09 -0.04 2.02 2.06 2f2bA1 PRO 96 HG2 -0.80 -0.09 0.08 -0.04 2.03 1.18 2f2bA1 PRO 96 HG3 -0.35 0.12 0.05 -0.04 2.03 1.81 2f2bA1 PRO 96 HD2 -1.10 0.15 0.16 -0.04 3.68 2.85 2f2bA1 PRO 96 HD3 -0.23 0.23 0.07 -0.04 3.65 3.67 2f2bA1 GLY 97 H 0.20 0.23 0.23 -0.55 8.43 8.53 2f2bA1 GLY 97 HA2 -0.11 0.10 0.43 -0.51 4.01 3.92 2f2bA1 GLY 97 HA3 0.15 0.10 0.38 -0.51 4.01 4.13 2f2bA1 ARG 98 H -0.04 0.10 -0.22 -0.55 8.46 7.75 2f2bA1 ARG 98 HA -0.05 0.09 0.41 -0.75 4.34 4.04 2f2bA1 ARG 98 HB2 -0.04 0.03 0.09 -0.04 1.90 1.93 2f2bA1 ARG 98 HB3 -0.03 0.02 0.09 -0.04 1.80 1.83 2f2bA1 ARG 98 HG2 -0.09 -0.09 -0.02 -0.04 1.67 1.43 2f2bA1 ARG 98 HG3 -0.12 0.05 -0.21 -0.04 1.67 1.36 2f2bA1 ARG 98 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 2f2bA1 ARG 98 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 2f2bA1 GLU 99 H -0.21 0.44 -0.49 -0.55 8.60 7.79 2f2bA1 GLU 99 HA -0.05 0.18 0.90 -0.75 4.29 4.57 2f2bA1 GLU 99 HB2 -0.80 0.14 -0.00 -0.04 2.09 1.39 2f2bA1 GLU 99 HB3 -0.21 -0.05 0.11 -0.04 1.99 1.80 2f2bA1 GLU 99 HG2 -0.12 0.01 -0.15 -0.04 2.34 2.03 2f2bA1 GLU 99 HG3 -0.29 -0.07 -0.11 -0.04 2.34 1.83 2f2bA1 VAL 100 H -0.06 0.38 -0.16 -0.55 8.24 7.85 2f2bA1 VAL 100 HA 0.24 0.04 0.38 -0.75 4.13 4.03 2f2bA1 VAL 100 HB -0.20 0.12 0.18 -0.04 2.12 2.18 2f2bA1 VAL 100 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.59 2f2bA1 VAL 100 HG23 -0.11 0.04 -0.03 -0.04 0.95 0.81 2f2bA1 VAL 101 H -0.04 0.23 -0.08 -0.55 8.24 7.80 2f2bA1 VAL 101 HA 0.00 0.02 0.39 -0.75 4.13 3.79 2f2bA1 VAL 101 HB -0.01 0.09 0.05 -0.04 2.12 2.20 2f2bA1 VAL 101 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.81 2f2bA1 VAL 101 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 2f2bA1 PRO 102 HA 0.08 0.04 0.42 -0.51 4.44 4.46 2f2bA1 PRO 102 HB2 0.19 0.10 0.07 -0.04 2.28 2.61 2f2bA1 PRO 102 HB3 0.11 0.00 0.06 -0.04 2.02 2.14 2f2bA1 PRO 102 HG2 0.03 0.15 0.13 -0.04 2.03 2.31 2f2bA1 PRO 102 HG3 0.04 0.02 0.04 -0.04 2.03 2.08 2f2bA1 PRO 102 HD2 0.04 -0.05 -0.54 -0.04 3.68 3.09 2f2bA1 PRO 102 HD3 0.01 0.07 -0.01 -0.04 3.65 3.69 2f2bA1 TYR 103 H 0.33 0.60 -0.20 -0.55 8.29 8.47 2f2bA1 TYR 103 HA 0.05 0.01 0.43 -0.75 4.56 4.30 2f2bA1 TYR 103 HB2 0.15 0.23 0.18 -0.04 3.06 3.58 2f2bA1 TYR 103 HB3 0.01 -0.12 -0.06 -0.04 2.98 2.77 2f2bA1 TYR 103 HD2 -0.18 -0.09 -0.04 -0.04 7.15 6.79 2f2bA1 TYR 103 HE2 -0.47 0.04 -0.02 -0.04 6.85 6.36 2f2bA1 ILE 104 H 0.15 0.64 -0.06 -0.55 8.25 8.43 2f2bA1 ILE 104 HA 0.08 -0.07 0.39 -0.75 4.18 3.82 2f2bA1 ILE 104 HB 0.03 0.11 0.14 -0.04 1.89 2.13 2f2bA1 ILE 104 HG12 0.06 -0.17 0.07 -0.04 1.49 1.41 2f2bA1 ILE 104 HG13 0.08 0.27 0.10 -0.04 1.21 1.63 2f2bA1 ILE 104 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2f2bA1 ILE 104 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 2f2bA1 ILE 105 H 0.06 0.67 -0.14 -0.55 8.25 8.29 2f2bA1 ILE 105 HA 0.00 0.00 0.43 -0.75 4.18 3.86 2f2bA1 ILE 105 HB 0.05 0.12 0.14 -0.04 1.89 2.17 2f2bA1 ILE 105 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.42 2f2bA1 ILE 105 HG13 0.01 0.14 0.07 -0.04 1.21 1.39 2f2bA1 ILE 105 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 2f2bA1 ILE 105 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2f2bA1 ALA 106 H 0.08 0.52 -0.17 -0.55 8.40 8.28 2f2bA1 ALA 106 HA 0.18 0.01 0.39 -0.75 4.34 4.17 2f2bA1 ALA 106 HB3 0.05 0.05 0.14 -0.04 1.41 1.61 2f2bA1 GLN 107 H 0.06 0.52 -0.25 -0.55 8.47 8.25 2f2bA1 GLN 107 HA 0.04 0.08 0.38 -0.75 4.36 4.11 2f2bA1 GLN 107 HB2 0.05 0.10 0.12 -0.04 2.15 2.39 2f2bA1 GLN 107 HB3 0.06 -0.08 -0.09 -0.04 2.02 1.86 2f2bA1 GLN 107 HG2 0.02 -0.09 -0.07 -0.04 2.40 2.22 2f2bA1 GLN 107 HG3 0.00 0.22 -0.00 -0.04 2.39 2.57 2f2bA1 GLN 107 HE21 0.19 0.05 -0.25 -0.04 6.97 6.92 2f2bA1 GLN 107 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.54 2f2bA1 LEU 108 H 0.03 0.68 -0.03 -0.55 8.37 8.50 2f2bA1 LEU 108 HA 0.09 -0.03 0.45 -0.75 4.35 4.11 2f2bA1 LEU 108 HB2 -0.09 0.12 0.18 -0.04 1.64 1.80 2f2bA1 LEU 108 HB3 -0.49 -0.02 0.02 -0.04 1.64 1.10 2f2bA1 LEU 108 HG -0.08 0.13 0.08 -0.04 1.64 1.73 2f2bA1 LEU 108 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.57 2f2bA1 LEU 108 HD23 -0.36 -0.04 -0.01 -0.04 0.89 0.44 2f2bA1 LEU 109 H 0.13 0.60 -0.15 -0.55 8.37 8.41 2f2bA1 LEU 109 HA 0.26 0.02 0.44 -0.75 4.35 4.31 2f2bA1 LEU 109 HB2 0.36 0.10 0.15 -0.04 1.64 2.22 2f2bA1 LEU 109 HB3 0.45 -0.04 0.01 -0.04 1.64 2.01 2f2bA1 LEU 109 HG 0.12 0.15 0.08 -0.04 1.64 1.95 2f2bA1 LEU 109 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 2f2bA1 LEU 109 HD23 0.15 -0.02 -0.01 -0.04 0.89 0.97 2f2bA1 GLY 110 H 0.00 0.58 -0.10 -0.55 8.43 8.37 2f2bA1 GLY 110 HA2 -1.33 -0.01 0.44 -0.51 4.01 2.60 2f2bA1 GLY 110 HA3 -0.45 0.17 0.43 -0.51 4.01 3.65 2f2bA1 ALA 111 H 0.06 0.55 -0.23 -0.55 8.40 8.23 2f2bA1 ALA 111 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2f2bA1 ALA 111 HB3 0.15 0.00 0.05 -0.04 1.41 1.57 2f2bA1 ALA 112 H 0.22 0.51 -0.14 -0.55 8.40 8.44 2f2bA1 ALA 112 HA 0.09 0.02 0.50 -0.75 4.34 4.20 2f2bA1 ALA 112 HB3 0.24 0.02 0.11 -0.04 1.41 1.74 2f2bA1 PHE 113 H 0.29 0.58 -0.11 -0.55 8.34 8.55 2f2bA1 PHE 113 HA 0.27 0.02 0.47 -0.75 4.62 4.61 2f2bA1 PHE 113 HB2 0.34 0.07 0.12 -0.04 3.15 3.63 2f2bA1 PHE 113 HB3 0.33 0.08 0.09 -0.04 3.06 3.52 2f2bA1 PHE 113 HD2 0.45 0.01 -0.00 -0.04 7.28 7.69 2f2bA1 PHE 113 HE2 0.26 0.00 -0.02 -0.04 7.38 7.58 2f2bA1 PHE 113 HZ 0.22 0.01 -0.02 -0.04 7.32 7.49 2f2bA1 GLY 114 H -0.06 0.62 -0.11 -0.55 8.43 8.33 2f2bA1 GLY 114 HA2 -1.84 -0.01 0.45 -0.51 4.01 2.10 2f2bA1 GLY 114 HA3 -0.66 0.13 0.43 -0.51 4.01 3.41 2f2bA1 SER 115 H -0.07 0.52 -0.21 -0.55 8.46 8.15 2f2bA1 SER 115 HA -0.12 0.08 0.34 -0.75 4.49 4.03 2f2bA1 SER 115 HB2 -0.04 0.03 -0.06 -0.04 3.95 3.83 2f2bA1 SER 115 HB3 0.04 0.10 0.01 -0.04 3.93 4.04 2f2bA1 PHE 116 H 0.18 0.47 -0.19 -0.55 8.34 8.25 2f2bA1 PHE 116 HA -0.04 0.01 0.40 -0.75 4.62 4.23 2f2bA1 PHE 116 HB2 0.16 0.04 0.12 -0.04 3.15 3.43 2f2bA1 PHE 116 HB3 0.09 0.07 0.20 -0.04 3.06 3.38 2f2bA1 PHE 116 HD2 0.11 0.01 -0.04 -0.04 7.28 7.32 2f2bA1 PHE 116 HE2 0.11 -0.00 -0.04 -0.04 7.38 7.40 2f2bA1 PHE 116 HZ 0.09 -0.00 -0.04 -0.04 7.32 7.32 2f2bA1 ILE 117 H -0.12 0.70 -0.07 -0.55 8.25 8.21 2f2bA1 ILE 117 HA -0.35 0.01 0.45 -0.75 4.18 3.53 2f2bA1 ILE 117 HB -0.08 0.11 0.12 -0.04 1.89 2.00 2f2bA1 ILE 117 HG12 -0.70 0.14 0.09 -0.04 1.49 0.99 2f2bA1 ILE 117 HG13 -0.45 -0.05 0.00 -0.04 1.21 0.67 2f2bA1 ILE 117 HG23 0.11 -0.02 -0.07 -0.04 0.93 0.91 2f2bA1 ILE 117 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.71 2f2bA1 PHE 118 H -0.06 0.51 -0.26 -0.55 8.34 7.98 2f2bA1 PHE 118 HA -0.52 0.01 0.45 -0.75 4.62 3.81 2f2bA1 PHE 118 HB2 -0.96 0.05 0.17 -0.04 3.15 2.38 2f2bA1 PHE 118 HB3 -0.43 0.11 0.13 -0.04 3.06 2.83 2f2bA1 PHE 118 HD2 -1.21 -0.00 -0.08 -0.04 7.28 5.95 2f2bA1 PHE 118 HE2 -0.36 -0.04 -0.02 -0.04 7.38 6.92 2f2bA1 PHE 118 HZ -0.25 0.02 0.00 -0.04 7.32 7.05 2f2bA1 LEU 119 H -0.19 0.54 -0.21 -0.55 8.37 7.96 2f2bA1 LEU 119 HA -0.28 -0.02 0.33 -0.75 4.35 3.62 2f2bA1 LEU 119 HB2 -0.17 0.03 0.06 -0.04 1.64 1.52 2f2bA1 LEU 119 HB3 -0.42 0.23 0.14 -0.04 1.64 1.54 2f2bA1 LEU 119 HG -0.43 -0.03 -0.28 -0.04 1.64 0.86 2f2bA1 LEU 119 HD13 -0.16 0.01 -0.08 -0.04 0.93 0.66 2f2bA1 LEU 119 HD23 -0.64 -0.00 -0.06 -0.04 0.89 0.15 2f2bA1 GLN 120 H -0.47 0.38 -0.34 -0.55 8.47 7.49 2f2bA1 GLN 120 HA -0.34 -0.02 0.40 -0.75 4.36 3.65 2f2bA1 GLN 120 HB2 -0.31 0.15 0.13 -0.04 2.15 2.09 2f2bA1 GLN 120 HB3 -0.25 -0.06 0.03 -0.04 2.02 1.70 2f2bA1 GLN 120 HG2 -1.01 0.33 0.08 -0.04 2.40 1.76 2f2bA1 GLN 120 HG3 -0.57 -0.07 -0.00 -0.04 2.39 1.70 2f2bA1 GLN 120 HE21 -0.18 -0.03 -0.00 -0.04 6.97 6.71 2f2bA1 GLN 120 HE22 -0.20 0.01 0.03 -0.04 7.69 7.48 2f2bA1 CYS 121 H -0.35 0.39 -0.19 -0.55 8.50 7.81 2f2bA1 CYS 121 HA -0.19 0.03 0.50 -0.75 4.58 4.17 2f2bA1 CYS 121 HB2 -0.50 0.09 0.20 -0.04 2.97 2.72 2f2bA1 CYS 121 HB3 -0.22 -0.05 -0.01 -0.04 2.97 2.65 2f2bA1 ALA 122 H -0.70 0.65 0.05 -0.55 8.40 7.85 2f2bA1 ALA 122 HA -0.33 0.09 0.63 -0.75 4.34 3.98 2f2bA1 ALA 122 HB3 -0.68 -0.02 0.06 -0.04 1.41 0.72 2f2bA1 GLY 123 H -0.30 0.48 -0.20 -0.55 8.43 7.86 2f2bA1 GLY 123 HA2 -0.17 0.07 0.34 -0.51 4.01 3.74 2f2bA1 GLY 123 HA3 -0.14 0.13 0.78 -0.51 4.01 4.26 2f2bA1 ILE 124 H -0.10 0.18 0.17 -0.55 8.25 7.95 2f2bA1 ILE 124 HA -0.11 0.11 0.36 -0.75 4.18 3.79 2f2bA1 ILE 124 HB -0.05 0.05 0.16 -0.04 1.89 2.00 2f2bA1 ILE 124 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 2f2bA1 ILE 124 HG13 -0.01 -0.11 0.01 -0.04 1.21 1.06 2f2bA1 ILE 124 HG23 -0.04 0.01 -0.00 -0.04 0.93 0.85 2f2bA1 ILE 124 HD13 0.03 0.07 0.09 -0.04 0.88 1.03 2f2bA1 GLY 125 H -0.07 0.17 -0.31 -0.55 8.43 7.67 2f2bA1 GLY 125 HA2 -0.04 0.02 0.38 -0.51 4.01 3.86 2f2bA1 GLY 125 HA3 -0.05 0.15 0.25 -0.51 4.01 3.85 2f2bA1 ALA 126 H -0.09 0.63 -0.44 -0.55 8.40 7.95 2f2bA1 ALA 126 HA -0.01 0.06 0.33 -0.75 4.34 3.97 2f2bA1 ALA 126 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 2f2bA1 ALA 127 H -0.04 0.49 -0.33 -0.55 8.40 7.97 2f2bA1 ALA 127 HA -0.01 0.01 0.77 -0.75 4.34 4.35 2f2bA1 ALA 127 HB3 0.02 0.04 -0.06 -0.04 1.41 1.38 2f2bA1 THR 128 H -0.02 0.45 0.16 -0.55 8.28 8.32 2f2bA1 THR 128 HA -0.01 0.13 0.45 -0.75 4.39 4.21 2f2bA1 THR 128 HB -0.01 0.02 0.06 -0.04 4.32 4.35 2f2bA1 THR 128 HG23 0.00 0.02 0.06 -0.04 1.22 1.27 2f2bA1 VAL 129 H -0.03 0.33 -0.12 -0.55 8.24 7.87 2f2bA1 VAL 129 HA -0.03 0.20 0.89 -0.75 4.13 4.44 2f2bA1 VAL 129 HB -0.04 0.12 0.11 -0.04 2.12 2.28 2f2bA1 VAL 129 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 2f2bA1 VAL 129 HG23 -0.03 -0.03 -0.05 -0.04 0.95 0.80 2f2bA1 GLY 130 H -0.03 0.30 -0.05 -0.55 8.43 8.10 2f2bA1 GLY 130 HA2 -0.05 0.12 0.57 -0.51 4.01 4.14 2f2bA1 GLY 130 HA3 -0.04 -0.00 0.43 -0.51 4.01 3.89 2f2bA1 GLY 131 H -0.04 0.23 -0.41 -0.55 8.43 7.67 2f2bA1 GLY 131 HA2 -0.05 0.18 0.34 -0.51 4.01 3.98 2f2bA1 GLY 131 HA3 -0.06 0.03 0.32 -0.51 4.01 3.79 2f2bA1 LEU 132 H -0.03 0.67 -0.19 -0.55 8.37 8.28 2f2bA1 LEU 132 HA -0.05 0.02 0.17 -0.75 4.35 3.74 2f2bA1 LEU 132 HB2 -0.02 0.09 -0.23 -0.04 1.64 1.43 2f2bA1 LEU 132 HB3 -0.05 -0.04 0.13 -0.04 1.64 1.64 2f2bA1 LEU 132 HG 0.00 -0.07 -0.28 -0.04 1.64 1.25 2f2bA1 LEU 132 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 2f2bA1 LEU 132 HD23 0.04 0.02 -0.14 -0.04 0.89 0.76 2f2bA1 GLY 133 H -0.06 0.46 -0.40 -0.55 8.43 7.88 2f2bA1 GLY 133 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 2f2bA1 GLY 133 HA3 -0.06 0.04 0.47 -0.51 4.01 3.95 2f2bA1 ALA 134 H -0.03 0.47 -0.20 -0.55 8.40 8.09 2f2bA1 ALA 134 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2f2bA1 ALA 134 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 2f2bA1 THR 135 H -0.10 0.05 0.18 -0.55 8.28 7.86 2f2bA1 THR 135 HA -0.01 0.18 0.70 -0.75 4.39 4.49 2f2bA1 THR 135 HB -0.38 0.11 0.01 -0.04 4.32 4.03 2f2bA1 THR 135 HG23 -0.11 0.03 -0.11 -0.04 1.22 0.99 2f2bA1 ALA 136 H 0.03 0.35 0.09 -0.55 8.40 8.32 2f2bA1 ALA 136 HA 0.09 0.01 0.54 -0.75 4.34 4.23 2f2bA1 ALA 136 HB3 -0.24 0.01 -0.12 -0.04 1.41 1.02 2f2bA1 PRO 137 HA 0.11 0.09 0.57 -0.51 4.44 4.70 2f2bA1 PRO 137 HB2 -0.10 0.04 0.06 -0.04 2.28 2.24 2f2bA1 PRO 137 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 2f2bA1 PRO 137 HG2 -0.12 -0.06 0.04 -0.04 2.03 1.84 2f2bA1 PRO 137 HG3 -0.09 -0.06 0.07 -0.04 2.03 1.91 2f2bA1 PRO 137 HD2 -1.03 0.09 0.17 -0.04 3.68 2.87 2f2bA1 PRO 137 HD3 -0.16 0.07 0.19 -0.04 3.65 3.71 2f2bA1 PHE 138 H 0.35 0.46 0.25 -0.55 8.34 8.84 2f2bA1 PHE 138 HA -0.01 0.13 0.55 -0.75 4.62 4.54 2f2bA1 PHE 138 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 2f2bA1 PHE 138 HB3 -0.07 0.06 0.17 -0.04 3.06 3.18 2f2bA1 PHE 138 HD2 -0.12 0.08 -0.07 -0.04 7.28 7.12 2f2bA1 PHE 138 HE2 0.11 -0.11 0.01 -0.04 7.38 7.35 2f2bA1 PHE 138 HZ 0.38 -0.06 -0.04 -0.04 7.32 7.56 2f2bA1 PRO 139 HA 0.11 -0.03 0.44 -0.51 4.44 4.44 2f2bA1 PRO 139 HB2 0.30 -0.06 -0.05 -0.04 2.28 2.42 2f2bA1 PRO 139 HB3 0.13 -0.03 -0.02 -0.04 2.02 2.06 2f2bA1 PRO 139 HG2 0.08 0.34 0.07 -0.04 2.03 2.48 2f2bA1 PRO 139 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 2f2bA1 PRO 139 HD2 0.24 0.18 0.26 -0.04 3.68 4.31 2f2bA1 PRO 139 HD3 -0.14 0.13 0.22 -0.04 3.65 3.82 2f2bA1 GLY 140 H 0.10 0.13 0.14 -0.55 8.43 8.26 2f2bA1 GLY 140 HA2 0.07 -0.04 0.33 -0.51 4.01 3.85 2f2bA1 GLY 140 HA3 0.07 0.12 0.56 -0.51 4.01 4.25 2f2bA1 ILE 141 H 0.15 0.63 -0.33 -0.55 8.25 8.15 2f2bA1 ILE 141 HA 0.08 0.02 0.75 -0.75 4.18 4.28 2f2bA1 ILE 141 HB 0.14 0.12 0.15 -0.04 1.89 2.26 2f2bA1 ILE 141 HG12 0.32 0.15 -0.22 -0.04 1.49 1.71 2f2bA1 ILE 141 HG13 0.24 0.06 0.12 -0.04 1.21 1.58 2f2bA1 ILE 141 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 2f2bA1 ILE 141 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 2f2bA1 SER 142 H 0.09 0.09 0.18 -0.55 8.46 8.28 2f2bA1 SER 142 HA 0.11 0.24 0.57 -0.75 4.49 4.66 2f2bA1 SER 142 HB2 0.17 -0.03 0.18 -0.04 3.95 4.22 2f2bA1 SER 142 HB3 0.12 0.16 0.12 -0.04 3.93 4.29 2f2bA1 TYR 143 H 0.18 0.21 0.19 -0.55 8.29 8.32 2f2bA1 TYR 143 HA -0.08 0.15 0.45 -0.75 4.56 4.33 2f2bA1 TYR 143 HB2 -0.09 0.10 0.18 -0.04 3.06 3.21 2f2bA1 TYR 143 HB3 -0.30 -0.04 0.18 -0.04 2.98 2.78 2f2bA1 TYR 143 HD2 -1.00 0.02 -0.12 -0.04 7.15 6.02 2f2bA1 TYR 143 HE2 -0.94 0.02 -0.02 -0.04 6.85 5.87 2f2bA1 TRP 144 H 0.23 0.12 -0.08 -0.55 7.97 7.69 2f2bA1 TRP 144 HA 0.07 0.11 0.52 -0.75 4.62 4.56 2f2bA1 TRP 144 HB2 0.09 0.01 0.07 -0.04 3.23 3.35 2f2bA1 TRP 144 HB3 0.06 0.06 0.02 -0.04 3.23 3.33 2f2bA1 TRP 144 HD1 0.09 0.01 0.04 -0.04 7.22 7.32 2f2bA1 TRP 144 HE1 -0.00 0.04 0.01 -0.04 10.20 10.21 2f2bA1 TRP 144 HE3 0.08 -0.04 0.04 -0.04 7.59 7.62 2f2bA1 TRP 144 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 2f2bA1 TRP 144 HZ3 0.09 0.01 -0.03 -0.04 7.13 7.17 2f2bA1 TRP 144 HH2 0.10 0.02 -0.02 -0.04 7.19 7.25 2f2bA1 GLN 145 H 0.16 0.08 -0.30 -0.55 8.47 7.87 2f2bA1 GLN 145 HA 0.09 0.09 0.47 -0.75 4.36 4.26 2f2bA1 GLN 145 HB2 0.07 0.05 0.14 -0.04 2.15 2.38 2f2bA1 GLN 145 HB3 0.05 0.07 -0.00 -0.04 2.02 2.10 2f2bA1 GLN 145 HG2 0.06 0.06 0.05 -0.04 2.40 2.52 2f2bA1 GLN 145 HG3 0.12 -0.09 0.05 -0.04 2.39 2.43 2f2bA1 GLN 145 HE21 0.02 0.10 0.05 -0.04 6.97 7.10 2f2bA1 GLN 145 HE22 0.02 -0.01 0.03 -0.04 7.69 7.70 2f2bA1 ALA 146 H -0.03 0.55 -0.17 -0.55 8.40 8.20 2f2bA1 ALA 146 HA -0.04 0.03 0.36 -0.75 4.34 3.93 2f2bA1 ALA 146 HB3 -0.14 0.06 0.06 -0.04 1.41 1.35 2f2bA1 MET 147 H -0.20 0.39 -0.23 -0.55 8.47 7.89 2f2bA1 MET 147 HA -0.25 0.02 0.46 -0.75 4.52 4.00 2f2bA1 MET 147 HB2 -0.47 0.05 0.16 -0.04 2.15 1.85 2f2bA1 MET 147 HB3 0.09 0.11 0.21 -0.04 2.03 2.40 2f2bA1 MET 147 HG2 0.29 0.00 -0.02 -0.04 2.63 2.86 2f2bA1 MET 147 HG3 0.09 -0.01 -0.22 -0.04 2.56 2.38 2f2bA1 MET 147 HE3 -0.22 0.02 -0.05 -0.04 2.10 1.81 2f2bA1 LEU 148 H 0.06 0.58 -0.14 -0.55 8.37 8.31 2f2bA1 LEU 148 HA 0.04 0.01 0.42 -0.75 4.35 4.05 2f2bA1 LEU 148 HB2 0.08 0.03 0.14 -0.04 1.64 1.85 2f2bA1 LEU 148 HB3 0.04 0.12 0.16 -0.04 1.64 1.92 2f2bA1 LEU 148 HG -0.00 -0.01 -0.14 -0.04 1.64 1.44 2f2bA1 LEU 148 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 2f2bA1 LEU 148 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2f2bA1 ALA 149 H -0.02 0.48 -0.28 -0.55 8.40 8.04 2f2bA1 ALA 149 HA -0.03 0.03 0.42 -0.75 4.34 4.00 2f2bA1 ALA 149 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2f2bA1 GLU 150 H -0.06 0.58 -0.14 -0.55 8.60 8.43 2f2bA1 GLU 150 HA -0.01 -0.05 0.38 -0.75 4.29 3.85 2f2bA1 GLU 150 HB2 -0.11 0.17 0.14 -0.04 2.09 2.25 2f2bA1 GLU 150 HB3 -0.04 -0.12 -0.07 -0.04 1.99 1.72 2f2bA1 GLU 150 HG2 -0.07 0.19 0.03 -0.04 2.34 2.44 2f2bA1 GLU 150 HG3 -0.25 0.04 -0.13 -0.04 2.34 1.96 2f2bA1 VAL 151 H -0.01 0.51 -0.21 -0.55 8.24 7.98 2f2bA1 VAL 151 HA 0.04 0.12 0.46 -0.75 4.13 3.99 2f2bA1 VAL 151 HB 0.01 0.11 0.18 -0.04 2.12 2.38 2f2bA1 VAL 151 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.79 2f2bA1 VAL 151 HG23 0.03 0.06 0.07 -0.04 0.95 1.06 2f2bA1 VAL 152 H -0.00 0.59 -0.03 -0.55 8.24 8.25 2f2bA1 VAL 152 HA 0.01 0.04 0.42 -0.75 4.13 3.84 2f2bA1 VAL 152 HB -0.02 0.05 0.14 -0.04 2.12 2.25 2f2bA1 VAL 152 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 2f2bA1 VAL 152 HG23 -0.05 0.06 0.06 -0.04 0.95 0.97 2f2bA1 GLY 153 H 0.00 0.66 -0.08 -0.55 8.43 8.47 2f2bA1 GLY 153 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 2f2bA1 GLY 153 HA3 -0.01 0.04 0.29 -0.51 4.01 3.81 2f2bA1 THR 154 H 0.03 0.61 -0.17 -0.55 8.28 8.21 2f2bA1 THR 154 HA 0.01 0.03 0.45 -0.75 4.39 4.12 2f2bA1 THR 154 HB 0.04 0.06 0.12 -0.04 4.32 4.50 2f2bA1 THR 154 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 2f2bA1 PHE 155 H 0.18 0.46 -0.35 -0.55 8.34 8.07 2f2bA1 PHE 155 HA 0.00 0.14 0.37 -0.75 4.62 4.38 2f2bA1 PHE 155 HB2 0.00 0.06 0.17 -0.04 3.15 3.34 2f2bA1 PHE 155 HB3 -0.00 0.15 0.21 -0.04 3.06 3.37 2f2bA1 PHE 155 HD2 0.01 0.04 -0.12 -0.04 7.28 7.16 2f2bA1 PHE 155 HE2 0.03 0.03 -0.16 -0.04 7.38 7.24 2f2bA1 PHE 155 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 2f2bA1 LEU 156 H 0.19 0.50 -0.12 -0.55 8.37 8.40 2f2bA1 LEU 156 HA 0.07 0.01 0.39 -0.75 4.35 4.06 2f2bA1 LEU 156 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 2f2bA1 LEU 156 HB3 0.05 0.12 0.15 -0.04 1.64 1.92 2f2bA1 LEU 156 HG 0.01 -0.01 -0.26 -0.04 1.64 1.35 2f2bA1 LEU 156 HD13 0.05 -0.01 0.03 -0.04 0.93 0.95 2f2bA1 LEU 156 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2f2bA1 LEU 157 H 0.00 0.45 -0.16 -0.55 8.37 8.11 2f2bA1 LEU 157 HA -0.03 0.02 0.38 -0.75 4.35 3.96 2f2bA1 LEU 157 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 2f2bA1 LEU 157 HB3 -0.02 0.06 0.18 -0.04 1.64 1.82 2f2bA1 LEU 157 HG -0.04 -0.02 -0.26 -0.04 1.64 1.27 2f2bA1 LEU 157 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2f2bA1 LEU 157 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2f2bA1 MET 158 H -0.08 0.70 -0.10 -0.55 8.47 8.44 2f2bA1 MET 158 HA -0.11 -0.01 0.43 -0.75 4.52 4.08 2f2bA1 MET 158 HB2 -0.07 0.00 0.15 -0.04 2.15 2.18 2f2bA1 MET 158 HB3 -0.17 0.09 0.16 -0.04 2.03 2.07 2f2bA1 MET 158 HG2 -0.07 0.22 0.13 -0.04 2.63 2.86 2f2bA1 MET 158 HG3 -0.13 -0.04 -0.11 -0.04 2.56 2.24 2f2bA1 MET 158 HE3 -0.11 -0.00 -0.08 -0.04 2.10 1.87 2f2bA1 ILE 159 H -0.28 0.69 -0.06 -0.55 8.25 8.05 2f2bA1 ILE 159 HA -0.22 0.04 0.41 -0.75 4.18 3.65 2f2bA1 ILE 159 HB -0.62 0.06 0.14 -0.04 1.89 1.43 2f2bA1 ILE 159 HG12 0.07 -0.03 0.02 -0.04 1.49 1.50 2f2bA1 ILE 159 HG13 -0.00 0.02 0.10 -0.04 1.21 1.28 2f2bA1 ILE 159 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.79 2f2bA1 ILE 159 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 2f2bA1 THR 160 H -0.10 0.50 -0.31 -0.55 8.28 7.81 2f2bA1 THR 160 HA -0.05 0.02 0.44 -0.75 4.39 4.05 2f2bA1 THR 160 HB -0.05 0.17 0.16 -0.04 4.32 4.57 2f2bA1 THR 160 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 2f2bA1 ILE 161 H -0.11 0.52 -0.06 -0.55 8.25 8.05 2f2bA1 ILE 161 HA -0.08 -0.02 0.37 -0.75 4.18 3.70 2f2bA1 ILE 161 HB -0.12 0.12 0.19 -0.04 1.89 2.04 2f2bA1 ILE 161 HG12 -0.06 -0.04 0.03 -0.04 1.49 1.38 2f2bA1 ILE 161 HG13 -0.06 0.16 0.09 -0.04 1.21 1.36 2f2bA1 ILE 161 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 2f2bA1 ILE 161 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 2f2bA1 MET 162 H -0.25 0.56 -0.24 -0.55 8.47 7.99 2f2bA1 MET 162 HA -0.31 -0.02 0.41 -0.75 4.52 3.85 2f2bA1 MET 162 HB2 -0.69 0.15 0.16 -0.04 2.15 1.73 2f2bA1 MET 162 HB3 -1.26 -0.03 0.00 -0.04 2.03 0.70 2f2bA1 MET 162 HG2 -0.23 0.21 0.02 -0.04 2.63 2.59 2f2bA1 MET 162 HG3 -0.20 -0.01 -0.03 -0.04 2.56 2.27 2f2bA1 MET 162 HE3 -0.04 0.02 -0.00 -0.04 2.10 2.04 2f2bA1 GLY 163 H -0.33 0.48 -0.15 -0.55 8.43 7.89 2f2bA1 GLY 163 HA2 -0.10 0.02 0.45 -0.51 4.01 3.86 2f2bA1 GLY 163 HA3 -0.04 0.04 0.33 -0.51 4.01 3.84 2f2bA1 ILE 164 H -0.09 0.56 -0.04 -0.55 8.25 8.13 2f2bA1 ILE 164 HA 0.00 0.20 0.88 -0.75 4.18 4.50 2f2bA1 ILE 164 HB -0.00 -0.01 -0.01 -0.04 1.89 1.82 2f2bA1 ILE 164 HG12 0.08 -0.06 -0.19 -0.04 1.49 1.28 2f2bA1 ILE 164 HG13 0.07 -0.08 -0.05 -0.04 1.21 1.12 2f2bA1 ILE 164 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 2f2bA1 ILE 164 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2f2bA1 ALA 165 H -0.08 0.43 0.03 -0.55 8.40 8.24 2f2bA1 ALA 165 HA -0.01 0.17 1.02 -0.75 4.34 4.77 2f2bA1 ALA 165 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2f2bA1 VAL 166 H -0.10 0.26 0.17 -0.55 8.24 8.02 2f2bA1 VAL 166 HA -0.02 0.13 0.68 -0.75 4.13 4.16 2f2bA1 VAL 166 HB -0.16 0.09 0.26 -0.04 2.12 2.26 2f2bA1 VAL 166 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2f2bA1 VAL 166 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.73 2f2bA1 ASP 167 H -0.09 0.56 0.14 -0.55 8.40 8.46 2f2bA1 ASP 167 HA 0.05 -0.01 0.41 -0.75 4.63 4.33 2f2bA1 ASP 167 HB2 0.05 0.17 0.20 -0.04 2.71 3.09 2f2bA1 ASP 167 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 2f2bA1 GLU 168 H 0.04 0.13 0.20 -0.55 8.60 8.43 2f2bA1 GLU 168 HA 0.03 0.16 0.39 -0.75 4.29 4.11 2f2bA1 GLU 168 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2f2bA1 GLU 168 HB3 0.03 0.04 0.14 -0.04 1.99 2.15 2f2bA1 GLU 168 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 2f2bA1 GLU 168 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 2f2bA1 ARG 169 H 0.04 0.00 -0.42 -0.55 8.46 7.54 2f2bA1 ARG 169 HA 0.03 0.13 0.61 -0.75 4.34 4.36 2f2bA1 ARG 169 HB2 0.04 0.03 -0.04 -0.04 1.90 1.88 2f2bA1 ARG 169 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 2f2bA1 ARG 169 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2f2bA1 ARG 169 HG3 0.03 -0.10 -0.04 -0.04 1.67 1.51 2f2bA1 ARG 169 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2f2bA1 ARG 169 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2f2bA1 ALA 170 H 0.03 0.39 -0.39 -0.55 8.40 7.89 2f2bA1 ALA 170 HA 0.03 0.02 0.38 -0.75 4.34 4.02 2f2bA1 ALA 170 HB3 0.03 0.06 -0.05 -0.04 1.41 1.41 2f2bA1 PRO 171 HA 0.09 0.03 0.51 -0.51 4.44 4.56 2f2bA1 PRO 171 HB2 0.18 0.00 0.04 -0.04 2.28 2.46 2f2bA1 PRO 171 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2f2bA1 PRO 171 HG2 0.05 -0.08 0.15 -0.04 2.03 2.10 2f2bA1 PRO 171 HG3 -0.19 0.01 0.09 -0.04 2.03 1.89 2f2bA1 PRO 171 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 2f2bA1 PRO 171 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2f2bA1 LYS 172 H 0.11 0.12 0.21 -0.55 8.42 8.31 2f2bA1 LYS 172 HA 0.10 0.08 0.43 -0.75 4.32 4.18 2f2bA1 LYS 172 HB2 0.07 -0.03 0.16 -0.04 1.87 2.03 2f2bA1 LYS 172 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 2f2bA1 LYS 172 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 2f2bA1 LYS 172 HG3 0.06 0.12 0.10 -0.04 1.46 1.70 2f2bA1 LYS 172 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2f2bA1 LYS 172 HD3 0.04 -0.04 0.03 -0.04 1.68 1.66 2f2bA1 LYS 172 HE2 0.03 -0.05 0.02 -0.04 2.99 2.96 2f2bA1 LYS 172 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 2f2bA1 GLY 173 H 0.08 0.16 0.17 -0.55 8.43 8.29 2f2bA1 GLY 173 HA2 0.10 0.00 0.39 -0.51 4.01 3.99 2f2bA1 GLY 173 HA3 -0.05 0.19 0.62 -0.51 4.01 4.27 2f2bA1 PHE 174 H 0.27 0.45 -0.34 -0.55 8.34 8.17 2f2bA1 PHE 174 HA 0.13 0.08 0.57 -0.75 4.62 4.66 2f2bA1 PHE 174 HB2 0.04 0.25 0.05 -0.04 3.15 3.45 2f2bA1 PHE 174 HB3 0.05 -0.08 0.01 -0.04 3.06 3.00 2f2bA1 PHE 174 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 2f2bA1 PHE 174 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 2f2bA1 PHE 174 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2f2bA1 ALA 175 H 0.10 0.16 -0.13 -0.55 8.40 7.99 2f2bA1 ALA 175 HA 0.05 0.05 0.21 -0.75 4.34 3.89 2f2bA1 ALA 175 HB3 -0.03 0.08 -0.01 -0.04 1.41 1.41 2f2bA1 GLY 176 H -0.35 0.16 -0.21 -0.55 8.43 7.49 2f2bA1 GLY 176 HA2 -0.23 0.07 0.34 -0.51 4.01 3.69 2f2bA1 GLY 176 HA3 -0.89 0.08 0.30 -0.51 4.01 2.99 2f2bA1 ILE 177 H 0.28 0.20 -0.11 -0.55 8.25 8.07 2f2bA1 ILE 177 HA 0.22 0.04 0.45 -0.75 4.18 4.13 2f2bA1 ILE 177 HB 0.24 0.01 0.09 -0.04 1.89 2.19 2f2bA1 ILE 177 HG12 0.13 0.02 -0.01 -0.04 1.49 1.59 2f2bA1 ILE 177 HG13 0.16 -0.01 -0.11 -0.04 1.21 1.21 2f2bA1 ILE 177 HG23 0.21 0.03 0.03 -0.04 0.93 1.17 2f2bA1 ILE 177 HD13 0.20 -0.01 0.05 -0.04 0.88 1.07 2f2bA1 ILE 178 H 0.15 0.59 -0.10 -0.55 8.25 8.34 2f2bA1 ILE 178 HA 0.10 0.01 0.40 -0.75 4.18 3.94 2f2bA1 ILE 178 HB 0.08 0.09 0.02 -0.04 1.89 2.05 2f2bA1 ILE 178 HG12 0.26 0.18 0.06 -0.04 1.49 1.95 2f2bA1 ILE 178 HG13 0.10 0.00 -0.03 -0.04 1.21 1.24 2f2bA1 ILE 178 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2f2bA1 ILE 178 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.88 2f2bA1 ILE 179 H 0.04 0.66 -0.09 -0.55 8.25 8.31 2f2bA1 ILE 179 HA 0.01 0.01 0.41 -0.75 4.18 3.85 2f2bA1 ILE 179 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2f2bA1 ILE 179 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.32 2f2bA1 ILE 179 HG13 -0.01 0.08 0.04 -0.04 1.21 1.28 2f2bA1 ILE 179 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2f2bA1 ILE 179 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 2f2bA1 GLY 180 H 0.06 0.54 -0.13 -0.55 8.43 8.36 2f2bA1 GLY 180 HA2 0.06 -0.01 0.46 -0.51 4.01 4.01 2f2bA1 GLY 180 HA3 0.10 0.19 0.41 -0.51 4.01 4.20 2f2bA1 LEU 181 H 0.08 0.65 -0.07 -0.55 8.37 8.48 2f2bA1 LEU 181 HA 0.01 -0.02 0.46 -0.75 4.35 4.04 2f2bA1 LEU 181 HB2 0.07 0.11 0.12 -0.04 1.64 1.90 2f2bA1 LEU 181 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 2f2bA1 LEU 181 HG 0.15 0.20 0.10 -0.04 1.64 2.06 2f2bA1 LEU 181 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2f2bA1 LEU 181 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.94 2f2bA1 THR 182 H 0.03 0.58 -0.25 -0.55 8.28 8.09 2f2bA1 THR 182 HA 0.01 -0.01 0.42 -0.75 4.39 4.05 2f2bA1 THR 182 HB 0.00 0.15 0.17 -0.04 4.32 4.60 2f2bA1 THR 182 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 2f2bA1 VAL 183 H 0.00 0.54 -0.15 -0.55 8.24 8.08 2f2bA1 VAL 183 HA -0.04 -0.02 0.42 -0.75 4.13 3.74 2f2bA1 VAL 183 HB 0.01 0.16 0.18 -0.04 2.12 2.43 2f2bA1 VAL 183 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.74 2f2bA1 VAL 183 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 2f2bA1 ALA 184 H -0.01 0.48 -0.13 -0.55 8.40 8.19 2f2bA1 ALA 184 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2f2bA1 ALA 184 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.30 2f2bA1 GLY 185 H -0.02 0.58 -0.22 -0.55 8.43 8.23 2f2bA1 GLY 185 HA2 -0.01 -0.01 0.42 -0.51 4.01 3.89 2f2bA1 GLY 185 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2f2bA1 ILE 186 H -0.04 0.59 -0.08 -0.55 8.25 8.16 2f2bA1 ILE 186 HA -0.06 -0.01 0.46 -0.75 4.18 3.82 2f2bA1 ILE 186 HB -0.06 0.14 0.16 -0.04 1.89 2.09 2f2bA1 ILE 186 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.40 2f2bA1 ILE 186 HG13 -0.02 0.17 0.09 -0.04 1.21 1.41 2f2bA1 ILE 186 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.70 2f2bA1 ILE 186 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2f2bA1 ILE 187 H -0.08 0.68 -0.12 -0.55 8.25 8.19 2f2bA1 ILE 187 HA -0.17 -0.05 0.35 -0.75 4.18 3.55 2f2bA1 ILE 187 HB -0.03 0.09 0.18 -0.04 1.89 2.09 2f2bA1 ILE 187 HG12 -0.24 0.12 0.05 -0.04 1.49 1.38 2f2bA1 ILE 187 HG13 -0.18 0.01 0.06 -0.04 1.21 1.06 2f2bA1 ILE 187 HG23 0.15 -0.00 -0.15 -0.04 0.93 0.89 2f2bA1 ILE 187 HD13 -0.46 -0.01 -0.03 -0.04 0.88 0.34 2f2bA1 THR 188 H -0.04 0.48 -0.24 -0.55 8.28 7.93 2f2bA1 THR 188 HA 0.04 -0.04 0.22 -0.75 4.39 3.86 2f2bA1 THR 188 HB -0.03 0.15 0.13 -0.04 4.32 4.54 2f2bA1 THR 188 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 2f2bA1 THR 189 H -0.13 0.38 -0.29 -0.55 8.28 7.69 2f2bA1 THR 189 HA -0.16 0.08 0.56 -0.75 4.39 4.12 2f2bA1 THR 189 HB -0.11 0.05 0.16 -0.04 4.32 4.38 2f2bA1 THR 189 HG23 -0.09 -0.02 -0.10 -0.04 1.22 0.97 2f2bA1 LEU 190 H -0.22 0.74 0.10 -0.55 8.37 8.44 2f2bA1 LEU 190 HA -0.26 0.14 0.68 -0.75 4.35 4.15 2f2bA1 LEU 190 HB2 -0.15 0.29 0.11 -0.04 1.64 1.85 2f2bA1 LEU 190 HB3 -0.16 -0.20 0.01 -0.04 1.64 1.24 2f2bA1 LEU 190 HG -0.09 -0.13 0.03 -0.04 1.64 1.41 2f2bA1 LEU 190 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 2f2bA1 LEU 190 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 2f2bA1 GLY 191 H -0.66 0.67 -0.22 -0.55 8.43 7.68 2f2bA1 GLY 191 HA2 -0.56 -0.02 0.12 -0.51 4.01 3.04 2f2bA1 GLY 191 HA3 -1.83 0.20 0.27 -0.51 4.01 2.13 2f2bA1 ASN 192 H -1.40 0.24 -0.25 -0.55 8.53 6.57 2f2bA1 ASN 192 HA -1.97 0.17 0.49 -0.75 4.76 2.70 2f2bA1 ASN 192 HB2 -0.90 -0.02 0.06 -0.04 2.88 1.98 2f2bA1 ASN 192 HB3 -0.61 0.02 0.02 -0.04 2.79 2.18 2f2bA1 ASN 192 HD21 -0.91 0.41 0.17 -0.04 7.03 6.67 2f2bA1 ASN 192 HD22 -1.92 -0.05 0.19 -0.04 7.74 5.92 2f2bA1 ILE 193 H -0.55 0.30 -0.68 -0.55 8.25 6.77 2f2bA1 ILE 193 HA -0.01 0.23 0.95 -0.75 4.18 4.60 2f2bA1 ILE 193 HB -0.15 -0.01 0.18 -0.04 1.89 1.87 2f2bA1 ILE 193 HG12 0.05 0.05 -0.07 -0.04 1.49 1.48 2f2bA1 ILE 193 HG13 -0.17 -0.01 -0.21 -0.04 1.21 0.79 2f2bA1 ILE 193 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2f2bA1 ILE 193 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.74 2f2bA1 SER 194 H -0.13 0.34 0.22 -0.55 8.46 8.35 2f2bA1 SER 194 HA 0.15 0.23 0.85 -0.75 4.49 4.96 2f2bA1 SER 194 HB2 0.12 -0.00 0.06 -0.04 3.95 4.09 2f2bA1 SER 194 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2f2bA1 GLY 195 H -0.12 0.30 0.12 -0.55 8.43 8.18 2f2bA1 GLY 195 HA2 0.21 0.23 0.41 -0.51 4.01 4.35 2f2bA1 GLY 195 HA3 0.14 0.08 0.72 -0.51 4.01 4.44 2f2bA1 SER 196 H -0.03 -0.07 -0.47 -0.55 8.46 7.35 2f2bA1 SER 196 HA -0.05 -0.09 0.11 -0.75 4.49 3.71 2f2bA1 SER 196 HB2 -0.21 -0.13 -0.46 -0.04 3.95 3.11 2f2bA1 SER 196 HB3 -0.17 0.20 -0.18 -0.04 3.93 3.73 2f2bA1 SER 197 H 0.05 0.03 -0.19 -0.55 8.46 7.81 2f2bA1 SER 197 HA -0.13 0.26 0.41 -0.75 4.49 4.28 2f2bA1 SER 197 HB2 -0.24 0.12 -0.01 -0.04 3.95 3.78 2f2bA1 SER 197 HB3 0.20 -0.10 0.06 -0.04 3.93 4.05 2f2bA1 LEU 198 H 0.04 0.05 -0.04 -0.55 8.37 7.87 2f2bA1 LEU 198 HA 0.01 -0.01 0.25 -0.75 4.35 3.84 2f2bA1 LEU 198 HB2 -0.05 0.21 0.04 -0.04 1.64 1.80 2f2bA1 LEU 198 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 2f2bA1 LEU 198 HG -0.09 0.15 -0.86 -0.04 1.64 0.80 2f2bA1 LEU 198 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2f2bA1 LEU 198 HD23 -0.03 -0.04 -0.26 -0.04 0.89 0.52 2f2bA1 ASN 199 H 0.02 0.02 -0.73 -0.55 8.53 7.30 2f2bA1 ASN 199 HA 0.03 0.04 0.83 -0.75 4.76 4.90 2f2bA1 ASN 199 HB2 0.01 0.22 -0.31 -0.04 2.88 2.77 2f2bA1 ASN 199 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 2f2bA1 ASN 199 HD21 0.07 0.50 0.36 -0.04 7.03 7.92 2f2bA1 ASN 199 HD22 0.05 0.10 0.07 -0.04 7.74 7.93 2f2bA1 PRO 200 HA 0.07 0.21 0.47 -0.51 4.44 4.68 2f2bA1 PRO 200 HB2 0.07 -0.06 0.10 -0.04 2.28 2.35 2f2bA1 PRO 200 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2f2bA1 PRO 200 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2f2bA1 PRO 200 HG3 -0.01 0.34 0.26 -0.04 2.03 2.57 2f2bA1 PRO 200 HD2 0.04 -0.14 0.27 -0.04 3.68 3.81 2f2bA1 PRO 200 HD3 0.03 0.19 0.13 -0.04 3.65 3.96 2f2bA1 ALA 201 H 0.09 0.07 -0.13 -0.55 8.40 7.89 2f2bA1 ALA 201 HA 0.21 0.10 0.55 -0.75 4.34 4.44 2f2bA1 ALA 201 HB3 0.09 0.06 -0.08 -0.04 1.41 1.44 2f2bA1 ARG 202 H 0.09 0.07 -0.14 -0.55 8.46 7.92 2f2bA1 ARG 202 HA 0.08 0.07 0.42 -0.75 4.34 4.15 2f2bA1 ARG 202 HB2 0.10 -0.00 0.12 -0.04 1.90 2.08 2f2bA1 ARG 202 HB3 0.04 0.06 0.12 -0.04 1.80 1.98 2f2bA1 ARG 202 HG2 0.15 -0.01 0.12 -0.04 1.67 1.89 2f2bA1 ARG 202 HG3 0.24 0.03 0.03 -0.04 1.67 1.94 2f2bA1 ARG 202 HD2 -0.06 0.04 0.03 -0.04 3.22 3.19 2f2bA1 ARG 202 HD3 -0.04 -0.04 -0.43 -0.04 3.22 2.67 2f2bA1 THR 203 H 0.06 0.15 -0.51 -0.55 8.28 7.44 2f2bA1 THR 203 HA -0.21 0.17 0.75 -0.75 4.39 4.34 2f2bA1 THR 203 HB 0.04 0.06 0.10 -0.04 4.32 4.49 2f2bA1 THR 203 HG23 -0.89 -0.02 -0.05 -0.04 1.22 0.22 2f2bA1 PHE 204 H 0.27 0.35 0.01 -0.55 8.34 8.41 2f2bA1 PHE 204 HA -0.20 -0.04 0.39 -0.75 4.62 4.02 2f2bA1 PHE 204 HB2 0.19 0.04 0.19 -0.04 3.15 3.52 2f2bA1 PHE 204 HB3 0.11 0.06 0.30 -0.04 3.06 3.48 2f2bA1 PHE 204 HD2 0.11 0.04 0.01 -0.04 7.28 7.40 2f2bA1 PHE 204 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 2f2bA1 PHE 204 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2f2bA1 GLY 205 H 0.16 0.51 -0.13 -0.55 8.43 8.42 2f2bA1 GLY 205 HA2 -0.08 -0.06 0.24 -0.51 4.01 3.59 2f2bA1 GLY 205 HA3 0.03 0.15 -0.01 -0.51 4.01 3.67 2f2bA1 PRO 206 HA -0.02 0.01 0.43 -0.51 4.44 4.34 2f2bA1 PRO 206 HB2 0.01 -0.05 0.03 -0.04 2.28 2.24 2f2bA1 PRO 206 HB3 -0.03 0.20 -0.06 -0.04 2.02 2.10 2f2bA1 PRO 206 HG2 -0.03 0.18 0.09 -0.04 2.03 2.23 2f2bA1 PRO 206 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 2f2bA1 PRO 206 HD2 -0.05 0.15 -0.27 -0.04 3.68 3.47 2f2bA1 PRO 206 HD3 -0.01 0.00 0.03 -0.04 3.65 3.63 2f2bA1 TYR 207 H -0.06 0.55 -0.22 -0.55 8.29 8.00 2f2bA1 TYR 207 HA -0.45 0.01 0.38 -0.75 4.56 3.75 2f2bA1 TYR 207 HB2 -0.76 0.16 0.16 -0.04 3.06 2.58 2f2bA1 TYR 207 HB3 -2.05 -0.12 -0.05 -0.04 2.98 0.72 2f2bA1 TYR 207 HD2 -0.77 -0.05 -0.08 -0.04 7.15 6.20 2f2bA1 TYR 207 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.69 2f2bA1 LEU 208 H -0.25 0.67 -0.07 -0.55 8.37 8.18 2f2bA1 LEU 208 HA 0.28 -0.03 0.44 -0.75 4.35 4.29 2f2bA1 LEU 208 HB2 -0.40 -0.01 0.14 -0.04 1.64 1.33 2f2bA1 LEU 208 HB3 -0.20 0.15 0.21 -0.04 1.64 1.77 2f2bA1 LEU 208 HG 0.01 0.00 -0.19 -0.04 1.64 1.43 2f2bA1 LEU 208 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 2f2bA1 LEU 208 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2f2bA1 ASN 209 H 0.00 0.58 -0.02 -0.55 8.53 8.55 2f2bA1 ASN 209 HA 0.20 -0.00 0.46 -0.75 4.76 4.67 2f2bA1 ASN 209 HB2 0.10 0.12 0.06 -0.04 2.88 3.12 2f2bA1 ASN 209 HB3 0.29 -0.03 -0.06 -0.04 2.79 2.95 2f2bA1 ASN 209 HD21 0.18 0.14 0.14 -0.04 7.03 7.45 2f2bA1 ASN 209 HD22 0.07 0.41 0.14 -0.04 7.74 8.32 2f2bA1 ASP 210 H -0.02 0.73 -0.19 -0.55 8.40 8.38 2f2bA1 ASP 210 HA 0.03 -0.03 0.39 -0.75 4.63 4.27 2f2bA1 ASP 210 HB2 -0.15 0.12 0.16 -0.04 2.71 2.80 2f2bA1 ASP 210 HB3 -0.11 -0.08 -0.05 -0.04 2.70 2.42 2f2bA1 MET 211 H -0.04 0.47 -0.20 -0.55 8.47 8.15 2f2bA1 MET 211 HA -0.02 0.11 0.40 -0.75 4.52 4.26 2f2bA1 MET 211 HB2 0.13 -0.04 0.18 -0.04 2.15 2.38 2f2bA1 MET 211 HB3 0.14 0.17 0.25 -0.04 2.03 2.55 2f2bA1 MET 211 HG2 0.05 0.03 -0.32 -0.04 2.63 2.35 2f2bA1 MET 211 HG3 0.11 -0.05 -0.06 -0.04 2.56 2.52 2f2bA1 MET 211 HE3 0.10 0.02 0.01 -0.04 2.10 2.19 2f2bA1 ILE 212 H -0.05 0.45 -0.05 -0.55 8.25 8.05 2f2bA1 ILE 212 HA -0.19 0.05 0.46 -0.75 4.18 3.76 2f2bA1 ILE 212 HB -0.51 0.03 0.13 -0.04 1.89 1.50 2f2bA1 ILE 212 HG12 -0.14 -0.05 0.02 -0.04 1.49 1.28 2f2bA1 ILE 212 HG13 -0.06 0.16 0.11 -0.04 1.21 1.38 2f2bA1 ILE 212 HG23 -0.86 -0.02 -0.08 -0.04 0.93 -0.06 2f2bA1 ILE 212 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 2f2bA1 PHE 213 H 0.02 0.62 -0.03 -0.55 8.34 8.39 2f2bA1 PHE 213 HA 0.02 0.21 0.99 -0.75 4.62 5.09 2f2bA1 PHE 213 HB2 0.02 0.09 0.04 -0.04 3.15 3.26 2f2bA1 PHE 213 HB3 0.01 -0.06 0.08 -0.04 3.06 3.05 2f2bA1 PHE 213 HD2 0.08 0.06 0.03 -0.04 7.28 7.40 2f2bA1 PHE 213 HE2 0.22 -0.03 -0.03 -0.04 7.38 7.51 2f2bA1 PHE 213 HZ 0.30 -0.03 -0.04 -0.04 7.32 7.51 2f2bA1 ALA 214 H 0.06 0.43 0.03 -0.55 8.40 8.37 2f2bA1 ALA 214 HA 0.04 0.17 0.91 -0.75 4.34 4.71 2f2bA1 ALA 214 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2f2bA1 GLY 215 H -0.00 0.18 -0.13 -0.55 8.43 7.92 2f2bA1 GLY 215 HA2 -0.01 0.12 0.32 -0.51 4.01 3.93 2f2bA1 GLY 215 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2f2bA1 THR 216 H -0.03 0.34 -0.40 -0.55 8.28 7.64 2f2bA1 THR 216 HA -0.05 0.13 0.70 -0.75 4.39 4.42 2f2bA1 THR 216 HB -0.11 -0.08 -0.10 -0.04 4.32 3.99 2f2bA1 THR 216 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 2f2bA1 ASP 217 H -0.05 0.25 0.08 -0.55 8.40 8.13 2f2bA1 ASP 217 HA -0.08 0.10 0.83 -0.75 4.63 4.73 2f2bA1 ASP 217 HB2 0.04 0.10 -0.03 -0.04 2.71 2.79 2f2bA1 ASP 217 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 2f2bA1 LEU 218 H -0.60 0.27 0.08 -0.55 8.37 7.57 2f2bA1 LEU 218 HA -0.13 0.24 0.84 -0.75 4.35 4.55 2f2bA1 LEU 218 HB2 -1.70 0.02 -0.01 -0.04 1.64 -0.09 2f2bA1 LEU 218 HB3 -0.58 0.02 0.09 -0.04 1.64 1.12 2f2bA1 LEU 218 HG -0.37 -0.04 -0.34 -0.04 1.64 0.85 2f2bA1 LEU 218 HD13 -0.41 0.04 -0.15 -0.04 0.93 0.37 2f2bA1 LEU 218 HD23 -0.08 0.03 -0.14 -0.04 0.89 0.67 2f2bA1 TRP 219 H -0.20 0.15 -0.05 -0.55 7.97 7.33 2f2bA1 TRP 219 HA 0.28 0.05 0.35 -0.75 4.62 4.55 2f2bA1 TRP 219 HB2 0.01 0.05 0.03 -0.04 3.23 3.28 2f2bA1 TRP 219 HB3 0.09 0.02 0.05 -0.04 3.23 3.35 2f2bA1 TRP 219 HD1 -0.04 0.02 0.04 -0.04 7.22 7.20 2f2bA1 TRP 219 HE1 -0.06 0.10 -0.00 -0.04 10.20 10.20 2f2bA1 TRP 219 HE3 0.04 -0.08 0.04 -0.04 7.59 7.55 2f2bA1 TRP 219 HZ2 -0.16 0.03 -0.11 -0.04 7.44 7.16 2f2bA1 TRP 219 HZ3 -0.78 -0.02 -0.01 -0.04 7.13 6.28 2f2bA1 TRP 219 HH2 -0.42 0.05 0.02 -0.04 7.19 6.80 2f2bA1 ASN 220 H 0.04 0.17 -0.48 -0.55 8.53 7.71 2f2bA1 ASN 220 HA 0.09 0.07 0.43 -0.75 4.76 4.59 2f2bA1 ASN 220 HB2 -0.26 0.02 0.03 -0.04 2.88 2.62 2f2bA1 ASN 220 HB3 -0.07 0.02 0.06 -0.04 2.79 2.76 2f2bA1 ASN 220 HD21 -0.09 0.27 -0.00 -0.04 7.03 7.17 2f2bA1 ASN 220 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 2f2bA1 TYR 221 H 0.22 0.62 -0.25 -0.55 8.29 8.34 2f2bA1 TYR 221 HA 0.20 0.13 0.85 -0.75 4.56 4.98 2f2bA1 TYR 221 HB2 0.33 0.20 0.11 -0.04 3.06 3.65 2f2bA1 TYR 221 HB3 0.30 -0.06 0.14 -0.04 2.98 3.33 2f2bA1 TYR 221 HD2 0.05 -0.01 0.07 -0.04 7.15 7.22 2f2bA1 TYR 221 HE2 0.03 0.00 0.00 -0.04 6.85 6.84 2f2bA1 TYR 222 H 0.61 0.33 -0.16 -0.55 8.29 8.53 2f2bA1 TYR 222 HA 0.41 0.06 0.30 -0.75 4.56 4.58 2f2bA1 TYR 222 HB2 0.68 0.00 0.13 -0.04 3.06 3.84 2f2bA1 TYR 222 HB3 0.46 0.07 0.07 -0.04 2.98 3.54 2f2bA1 TYR 222 HD2 0.07 0.03 -0.06 -0.04 7.15 7.15 2f2bA1 TYR 222 HE2 0.12 0.01 -0.03 -0.04 6.85 6.92 2f2bA1 SER 223 H 0.24 0.24 -0.31 -0.55 8.46 8.09 2f2bA1 SER 223 HA -0.03 0.02 0.37 -0.75 4.49 4.10 2f2bA1 SER 223 HB2 0.08 -0.02 0.05 -0.04 3.95 4.01 2f2bA1 SER 223 HB3 0.12 0.06 0.07 -0.04 3.93 4.13 2f2bA1 ILE 224 H -0.13 0.49 -0.29 -0.55 8.25 7.78 2f2bA1 ILE 224 HA -0.49 -0.01 0.43 -0.75 4.18 3.36 2f2bA1 ILE 224 HB -0.83 0.25 0.14 -0.04 1.89 1.40 2f2bA1 ILE 224 HG12 -1.30 -0.02 0.09 -0.04 1.49 0.22 2f2bA1 ILE 224 HG13 -0.68 -0.04 0.11 -0.04 1.21 0.56 2f2bA1 ILE 224 HG23 -0.85 -0.03 -0.25 -0.04 0.93 -0.25 2f2bA1 ILE 224 HD13 -0.30 -0.01 0.11 -0.04 0.88 0.64 2f2bA1 TYR 225 H -0.28 0.37 -0.20 -0.55 8.29 7.63 2f2bA1 TYR 225 HA -0.11 0.03 0.48 -0.75 4.56 4.20 2f2bA1 TYR 225 HB2 -0.21 0.11 0.05 -0.04 3.06 2.97 2f2bA1 TYR 225 HB3 -0.11 -0.08 0.05 -0.04 2.98 2.80 2f2bA1 TYR 225 HD2 -0.00 -0.09 -0.09 -0.04 7.15 6.92 2f2bA1 TYR 225 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.74 2f2bA1 VAL 226 H -0.21 0.24 -0.54 -0.55 8.24 7.18 2f2bA1 VAL 226 HA -0.13 0.09 0.86 -0.75 4.13 4.20 2f2bA1 VAL 226 HB -0.15 -0.00 0.16 -0.04 2.12 2.08 2f2bA1 VAL 226 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 2f2bA1 VAL 226 HG23 -0.60 0.06 -0.10 -0.04 0.95 0.26 2f2bA1 ILE 227 H -0.09 0.57 0.19 -0.55 8.25 8.37 2f2bA1 ILE 227 HA 0.00 0.04 0.40 -0.75 4.18 3.86 2f2bA1 ILE 227 HB -0.03 0.06 0.16 -0.04 1.89 2.04 2f2bA1 ILE 227 HG12 0.03 -0.01 0.04 -0.04 1.49 1.50 2f2bA1 ILE 227 HG13 -0.01 0.01 0.17 -0.04 1.21 1.33 2f2bA1 ILE 227 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.88 2f2bA1 ILE 227 HD13 0.07 -0.00 -0.00 -0.04 0.88 0.90 2f2bA1 GLY 228 H -0.12 0.43 0.02 -0.55 8.43 8.21 2f2bA1 GLY 228 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2f2bA1 GLY 228 HA3 -0.09 0.14 0.32 -0.51 4.01 3.87 2f2bA1 PRO 229 HA 0.02 0.10 0.38 -0.51 4.44 4.43 2f2bA1 PRO 229 HB2 0.01 0.04 -0.11 -0.04 2.28 2.18 2f2bA1 PRO 229 HB3 0.02 0.12 -0.23 -0.04 2.02 1.89 2f2bA1 PRO 229 HG2 0.04 0.14 -0.18 -0.04 2.03 1.99 2f2bA1 PRO 229 HG3 0.02 -0.08 -0.09 -0.04 2.03 1.84 2f2bA1 PRO 229 HD2 -0.05 0.09 -0.71 -0.04 3.68 2.97 2f2bA1 PRO 229 HD3 -0.07 0.21 0.03 -0.04 3.65 3.78 2f2bA1 ILE 230 H 0.01 0.49 -0.26 -0.55 8.25 7.93 2f2bA1 ILE 230 HA 0.04 -0.01 0.43 -0.75 4.18 3.89 2f2bA1 ILE 230 HB 0.03 0.11 0.13 -0.04 1.89 2.12 2f2bA1 ILE 230 HG12 0.03 -0.09 -0.02 -0.04 1.49 1.37 2f2bA1 ILE 230 HG13 0.01 0.08 0.07 -0.04 1.21 1.33 2f2bA1 ILE 230 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 2f2bA1 ILE 230 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2f2bA1 VAL 231 H 0.04 0.68 -0.11 -0.55 8.24 8.30 2f2bA1 VAL 231 HA 0.07 0.01 0.42 -0.75 4.13 3.87 2f2bA1 VAL 231 HB 0.05 0.11 0.15 -0.04 2.12 2.39 2f2bA1 VAL 231 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.85 2f2bA1 VAL 231 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 2f2bA1 GLY 232 H 0.06 0.60 -0.06 -0.55 8.43 8.48 2f2bA1 GLY 232 HA2 0.16 -0.00 0.42 -0.51 4.01 4.09 2f2bA1 GLY 232 HA3 0.11 0.13 0.37 -0.51 4.01 4.11 2f2bA1 ALA 233 H 0.05 0.62 -0.19 -0.55 8.40 8.33 2f2bA1 ALA 233 HA -0.02 0.04 0.40 -0.75 4.34 4.00 2f2bA1 ALA 233 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2f2bA1 VAL 234 H 0.06 0.61 -0.04 -0.55 8.24 8.33 2f2bA1 VAL 234 HA 0.04 0.04 0.48 -0.75 4.13 3.95 2f2bA1 VAL 234 HB 0.08 0.07 0.15 -0.04 2.12 2.38 2f2bA1 VAL 234 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 2f2bA1 VAL 234 HG23 0.12 0.03 0.01 -0.04 0.95 1.06 2f2bA1 LEU 235 H 0.10 0.64 -0.12 -0.55 8.37 8.44 2f2bA1 LEU 235 HA 0.10 -0.00 0.40 -0.75 4.35 4.09 2f2bA1 LEU 235 HB2 0.26 0.13 0.16 -0.04 1.64 2.15 2f2bA1 LEU 235 HB3 0.24 -0.06 0.01 -0.04 1.64 1.79 2f2bA1 LEU 235 HG 0.09 0.19 0.10 -0.04 1.64 1.97 2f2bA1 LEU 235 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2f2bA1 LEU 235 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 2f2bA1 ALA 236 H 0.04 0.51 -0.24 -0.55 8.40 8.16 2f2bA1 ALA 236 HA -0.44 0.00 0.48 -0.75 4.34 3.63 2f2bA1 ALA 236 HB3 -0.56 0.00 0.16 -0.04 1.41 0.97 2f2bA1 ALA 237 H -0.04 0.60 -0.05 -0.55 8.40 8.36 2f2bA1 ALA 237 HA -0.03 0.00 0.40 -0.75 4.34 3.96 2f2bA1 ALA 237 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2f2bA1 LEU 238 H 0.04 0.64 -0.11 -0.55 8.37 8.39 2f2bA1 LEU 238 HA 0.04 0.04 0.42 -0.75 4.35 4.10 2f2bA1 LEU 238 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 2f2bA1 LEU 238 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2f2bA1 LEU 238 HG 0.01 0.12 0.05 -0.04 1.64 1.78 2f2bA1 LEU 238 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2f2bA1 LEU 238 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2f2bA1 THR 239 H 0.10 0.48 -0.23 -0.55 8.28 8.08 2f2bA1 THR 239 HA 0.16 0.00 0.46 -0.75 4.39 4.26 2f2bA1 THR 239 HB 0.15 0.09 0.21 -0.04 4.32 4.73 2f2bA1 THR 239 HG23 0.25 -0.03 -0.07 -0.04 1.22 1.33 2f2bA1 TYR 240 H 0.15 0.65 -0.08 -0.55 8.29 8.47 2f2bA1 TYR 240 HA 0.01 -0.01 0.41 -0.75 4.56 4.21 2f2bA1 TYR 240 HB2 -0.07 0.03 0.15 -0.04 3.06 3.14 2f2bA1 TYR 240 HB3 -0.04 0.11 0.13 -0.04 2.98 3.14 2f2bA1 TYR 240 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.99 2f2bA1 TYR 240 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.72 2f2bA1 GLN 241 H 0.15 0.52 -0.19 -0.55 8.47 8.40 2f2bA1 GLN 241 HA 0.06 0.01 0.33 -0.75 4.36 4.02 2f2bA1 GLN 241 HB2 0.08 0.07 0.12 -0.04 2.15 2.38 2f2bA1 GLN 241 HB3 0.07 0.11 0.13 -0.04 2.02 2.29 2f2bA1 GLN 241 HG2 0.04 -0.03 -0.15 -0.04 2.40 2.21 2f2bA1 GLN 241 HG3 0.03 -0.02 0.02 -0.04 2.39 2.39 2f2bA1 GLN 241 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2f2bA1 GLN 241 HE22 0.00 0.03 0.01 -0.04 7.69 7.70 2f2bA1 TYR 242 H 0.16 0.43 -0.30 -0.55 8.29 8.03 2f2bA1 TYR 242 HA -0.02 -0.01 0.46 -0.75 4.56 4.23 2f2bA1 TYR 242 HB2 -0.00 -0.03 0.12 -0.04 3.06 3.11 2f2bA1 TYR 242 HB3 0.00 0.13 0.24 -0.04 2.98 3.31 2f2bA1 TYR 242 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 2f2bA1 TYR 242 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 2f2bA1 LEU 243 H -0.03 0.59 0.01 -0.55 8.37 8.38 2f2bA1 LEU 243 HA -0.43 -0.00 0.42 -0.75 4.35 3.57 2f2bA1 LEU 243 HB2 -0.23 0.08 0.13 -0.04 1.64 1.59 2f2bA1 LEU 243 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.41 2f2bA1 LEU 243 HG 0.11 0.17 0.10 -0.04 1.64 1.97 2f2bA1 LEU 243 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 2f2bA1 LEU 243 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 2f2bA1 THR 244 H -0.26 0.43 -0.35 -0.55 8.28 7.55 2f2bA1 THR 244 HA -0.19 0.13 0.81 -0.75 4.39 4.38 2f2bA1 THR 244 HB -0.15 -0.09 0.14 -0.04 4.32 4.18 2f2bA1 THR 244 HG23 -0.58 -0.02 -0.04 -0.04 1.22 0.53 2f2bA1 SER 245 H -0.17 0.32 -0.44 -0.55 8.46 7.62 2f2bA1 SER 245 HA -0.05 0.06 0.34 -0.75 4.49 4.08 2f2bA1 SER 245 HB2 -0.03 -0.12 0.09 -0.04 3.95 3.85 2f2bA1 SER 245 HB3 -0.03 0.22 0.16 -0.04 3.93 4.24