============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 2 1.000 -26.201 -20.646 -11.012 -99.200 -91.000 PHE 8 1.000 -12.785 -9.810 -15.024 -99.200 -91.000 TYR 26 0.840 -25.870 -0.102 -3.701 -99.200 -91.000 PHE 38 1.000 -4.802 -3.775 2.255 -99.200 -91.000 TYR 49 0.840 -8.932 -10.209 -10.541 -99.200 -91.000 TRP 53 1.040 -21.569 -7.937 -10.470 -99.200 -91.000 TRP6 53 1.020 -20.686 -10.107 -10.490 -99.200 -91.000 TRP 56 1.040 -27.205 -7.041 -10.955 -99.200 -91.000 TRP6 56 1.020 -28.108 -6.307 -8.910 -99.200 -91.000 HIS 58 0.900 -20.403 0.286 -15.379 -99.200 -91.000 HIS 60 0.900 -27.183 -2.023 -8.369 -99.200 -91.000 TRP 63 1.040 -13.593 -3.011 -5.311 -99.200 -91.000 TRP6 63 1.020 -11.784 -2.762 -6.778 -99.200 -91.000 TYR 83 0.840 -8.460 -7.334 -15.904 -99.200 -91.000 TRP 93 1.040 3.803 -6.344 -25.427 -99.200 -91.000 TRP6 93 1.020 5.753 -7.628 -25.753 -99.200 -91.000 TYR 104 0.840 -0.483 8.412 -24.199 -99.200 -91.000 TYR 105 0.840 -0.329 2.095 -17.508 -99.200 -91.000 HIS 116 0.900 -13.678 2.797 -16.764 -99.200 -91.000 TYR 119 0.840 -18.906 4.336 -17.484 -99.200 -91.000 HIS 128 0.900 -43.034 8.866 -10.924 -99.200 -91.000 TYR 137 0.840 -37.687 6.512 -0.487 -99.200 -91.000 TYR 140 0.840 -37.488 8.158 -8.376 -99.200 -91.000 TYR 141 0.840 -35.465 3.902 -18.014 -99.200 -91.000 TRP 144 1.040 -27.080 4.699 -14.790 -99.200 -91.000 TRP6 144 1.020 -27.068 5.108 -12.481 -99.200 -91.000 TYR 149 0.840 -31.036 9.791 -22.703 -99.200 -91.000 TRP 154 1.040 -37.363 1.096 -15.043 -99.200 -91.000 TRP6 154 1.020 -38.764 2.857 -14.342 -99.200 -91.000 PHE 164 1.000 -26.848 9.639 -7.425 -99.200 -91.000 TYR 171 0.840 -39.327 12.296 -12.663 -99.200 -91.000 PHE 172 1.000 -41.149 13.124 -8.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2vA1 GLU 12 HA -0.03 -0.20 0.23 -0.75 4.29 3.53 2b2vA1 PHE 13 H 0.81 0.00 0.11 -0.55 8.34 8.71 2b2vA1 PHE 13 HA -0.01 0.01 0.34 -0.75 4.62 4.21 2b2vA1 PHE 13 HB2 -0.00 0.12 -0.02 -0.04 3.15 3.21 2b2vA1 PHE 13 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.09 2b2vA1 PHE 13 HD2 0.00 0.01 0.15 -0.04 7.28 7.41 2b2vA1 PHE 13 HE2 0.00 -0.03 0.02 -0.04 7.38 7.34 2b2vA1 PHE 13 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 2b2vA1 GLU 14 H 0.11 0.11 0.11 -0.55 8.60 8.39 2b2vA1 GLU 14 HA 0.11 0.17 0.21 -0.75 4.29 4.02 2b2vA1 GLU 14 HB2 -0.30 -0.02 -0.01 -0.04 2.09 1.72 2b2vA1 GLU 14 HB3 -0.24 -0.04 0.06 -0.04 1.99 1.73 2b2vA1 GLU 14 HG2 -0.08 -0.04 0.07 -0.04 2.34 2.25 2b2vA1 GLU 14 HG3 -0.48 -0.01 0.01 -0.04 2.34 1.82 2b2vA1 THR 15 H 0.27 0.19 0.18 -0.55 8.28 8.38 2b2vA1 THR 15 HA 0.16 0.22 1.09 -0.75 4.39 5.11 2b2vA1 THR 15 HB 0.14 -0.09 0.04 -0.04 4.32 4.37 2b2vA1 THR 15 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 2b2vA1 ILE 16 H 0.07 0.74 0.30 -0.55 8.25 8.80 2b2vA1 ILE 16 HA -0.35 0.02 0.53 -0.75 4.18 3.63 2b2vA1 ILE 16 HB -0.14 -0.04 0.10 -0.04 1.89 1.77 2b2vA1 ILE 16 HG12 -0.08 0.06 -0.18 -0.04 1.49 1.25 2b2vA1 ILE 16 HG13 -0.32 -0.03 -0.23 -0.04 1.21 0.59 2b2vA1 ILE 16 HG23 -0.71 0.00 -0.37 -0.04 0.93 -0.19 2b2vA1 ILE 16 HD13 -0.60 -0.02 -0.19 -0.04 0.88 0.03 2b2vA1 GLU 17 H -0.26 0.47 0.43 -0.55 8.60 8.70 2b2vA1 GLU 17 HA -0.06 0.15 0.91 -0.75 4.29 4.53 2b2vA1 GLU 17 HB2 -0.02 -0.09 -0.10 -0.04 2.09 1.83 2b2vA1 GLU 17 HB3 -0.14 0.08 -0.07 -0.04 1.99 1.82 2b2vA1 GLU 17 HG2 -0.04 0.01 -0.12 -0.04 2.34 2.14 2b2vA1 GLU 17 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 2b2vA1 ARG 18 H -0.36 0.55 0.29 -0.55 8.46 8.38 2b2vA1 ARG 18 HA -0.12 0.13 0.79 -0.75 4.34 4.38 2b2vA1 ARG 18 HB2 -0.10 -0.05 -0.29 -0.04 1.90 1.42 2b2vA1 ARG 18 HB3 -0.13 -0.02 -0.14 -0.04 1.80 1.48 2b2vA1 ARG 18 HG2 -0.00 -0.02 0.13 -0.04 1.67 1.74 2b2vA1 ARG 18 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 2b2vA1 ARG 18 HD2 -0.05 0.06 -0.21 -0.04 3.22 2.98 2b2vA1 ARG 18 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2b2vA1 PHE 19 H 0.04 0.18 0.09 -0.55 8.34 8.11 2b2vA1 PHE 19 HA -0.41 0.13 0.81 -0.75 4.62 4.40 2b2vA1 PHE 19 HB2 -0.50 0.02 0.19 -0.04 3.15 2.81 2b2vA1 PHE 19 HB3 -1.06 0.03 0.02 -0.04 3.06 2.02 2b2vA1 PHE 19 HD2 -0.40 0.01 -0.03 -0.04 7.28 6.83 2b2vA1 PHE 19 HE2 -0.36 -0.07 -0.32 -0.04 7.38 6.59 2b2vA1 PHE 19 HZ -0.26 -0.08 -0.22 -0.04 7.32 6.72 2b2vA1 MET 20 H -0.29 0.61 0.35 -0.55 8.47 8.59 2b2vA1 MET 20 HA -0.16 0.15 0.60 -0.75 4.52 4.35 2b2vA1 MET 20 HB2 -0.30 -0.02 -0.04 -0.04 2.15 1.75 2b2vA1 MET 20 HB3 -0.26 0.01 0.02 -0.04 2.03 1.76 2b2vA1 MET 20 HG2 -0.29 0.05 -0.02 -0.04 2.63 2.33 2b2vA1 MET 20 HG3 -0.14 0.00 -0.07 -0.04 2.56 2.30 2b2vA1 MET 20 HE3 -0.58 0.01 -0.01 -0.04 2.10 1.48 2b2vA1 ASP 21 H -0.13 0.14 0.16 -0.55 8.40 8.02 2b2vA1 ASP 21 HA 0.14 0.18 0.59 -0.75 4.63 4.79 2b2vA1 ASP 21 HB2 -0.04 0.09 -0.42 -0.04 2.71 2.29 2b2vA1 ASP 21 HB3 -0.03 -0.08 -0.17 -0.04 2.70 2.38 2b2vA1 CYS 22 H 0.30 0.36 0.19 -0.55 8.50 8.80 2b2vA1 CYS 22 HA 0.32 0.19 1.06 -0.75 4.58 5.39 2b2vA1 CYS 22 HB2 0.47 -0.01 -0.27 -0.04 2.97 3.12 2b2vA1 CYS 22 HB3 0.25 0.02 0.07 -0.04 2.97 3.28 2b2vA1 ARG 23 H 0.07 0.75 0.41 -0.55 8.46 9.14 2b2vA1 ARG 23 HA 0.00 0.14 0.56 -0.75 4.34 4.29 2b2vA1 ARG 23 HB2 -0.18 0.05 0.13 -0.04 1.90 1.85 2b2vA1 ARG 23 HB3 -0.19 -0.03 -0.31 -0.04 1.80 1.23 2b2vA1 ARG 23 HG2 -0.43 -0.10 -0.24 -0.04 1.67 0.86 2b2vA1 ARG 23 HG3 -0.39 0.00 -0.65 -0.04 1.67 0.59 2b2vA1 ARG 23 HD2 -0.84 0.07 -0.15 -0.04 3.22 2.26 2b2vA1 ARG 23 HD3 -2.66 -0.03 -0.21 -0.04 3.22 0.28 2b2vA1 ILE 24 H -0.05 0.23 0.19 -0.55 8.25 8.06 2b2vA1 ILE 24 HA -0.12 0.45 0.90 -0.75 4.18 4.65 2b2vA1 ILE 24 HB 0.06 -0.02 0.13 -0.04 1.89 2.01 2b2vA1 ILE 24 HG12 -0.03 0.02 -0.20 -0.04 1.49 1.24 2b2vA1 ILE 24 HG13 -0.02 -0.09 -0.31 -0.04 1.21 0.74 2b2vA1 ILE 24 HG23 0.12 0.00 -0.23 -0.04 0.93 0.78 2b2vA1 ILE 24 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2b2vA1 GLY 25 H -0.31 0.31 0.16 -0.55 8.43 8.04 2b2vA1 GLY 25 HA2 -1.31 0.18 0.50 -0.51 4.01 2.87 2b2vA1 GLY 25 HA3 -0.63 0.05 0.33 -0.51 4.01 3.25 2b2vA1 ARG 26 H -1.10 0.13 0.09 -0.55 8.46 7.03 2b2vA1 ARG 26 HA -0.43 0.07 0.33 -0.75 4.34 3.55 2b2vA1 ARG 26 HB2 -0.28 -0.07 0.11 -0.04 1.90 1.62 2b2vA1 ARG 26 HB3 -0.16 0.12 -0.11 -0.04 1.80 1.61 2b2vA1 ARG 26 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 2b2vA1 ARG 26 HG3 0.12 -0.05 -0.00 -0.04 1.67 1.69 2b2vA1 ARG 26 HD2 -0.03 0.08 0.01 -0.04 3.22 3.24 2b2vA1 ARG 26 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2b2vA1 LYS 27 H -0.11 0.17 0.16 -0.55 8.42 8.08 2b2vA1 LYS 27 HA -0.10 0.00 0.49 -0.75 4.32 3.97 2b2vA1 LYS 27 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 2b2vA1 LYS 27 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 2b2vA1 LYS 27 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 2b2vA1 LYS 27 HG3 -0.03 0.16 0.04 -0.04 1.46 1.59 2b2vA1 LYS 27 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2b2vA1 LYS 27 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 2b2vA1 LYS 27 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2b2vA1 LYS 27 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 2b2vA1 GLY 28 H -0.05 0.06 0.06 -0.55 8.43 7.96 2b2vA1 GLY 28 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.75 2b2vA1 GLY 28 HA3 -0.04 0.16 0.48 -0.51 4.01 4.11 2b2vA1 ALA 29 H -0.12 0.56 -0.70 -0.55 8.40 7.59 2b2vA1 ALA 29 HA -0.06 0.10 0.50 -0.75 4.34 4.13 2b2vA1 ALA 29 HB3 -0.18 0.01 -0.15 -0.04 1.41 1.05 2b2vA1 THR 30 H -0.01 0.65 0.12 -0.55 8.28 8.50 2b2vA1 THR 30 HA 0.11 0.19 0.70 -0.75 4.39 4.63 2b2vA1 THR 30 HB 0.08 -0.00 0.09 -0.04 4.32 4.44 2b2vA1 THR 30 HG23 0.01 -0.05 -0.48 -0.04 1.22 0.66 2b2vA1 GLY 31 H 0.11 0.44 0.25 -0.55 8.43 8.69 2b2vA1 GLY 31 HA2 0.04 0.05 0.29 -0.51 4.01 3.88 2b2vA1 GLY 31 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 2b2vA1 ALA 32 H -0.03 0.18 0.18 -0.55 8.40 8.18 2b2vA1 ALA 32 HA -0.08 0.10 0.27 -0.75 4.34 3.88 2b2vA1 ALA 32 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2b2vA1 THR 33 H -0.01 0.11 -0.12 -0.55 8.28 7.71 2b2vA1 THR 33 HA -0.02 0.06 0.40 -0.75 4.39 4.07 2b2vA1 THR 33 HB -0.01 0.08 0.06 -0.04 4.32 4.41 2b2vA1 THR 33 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21 2b2vA1 THR 34 H 0.00 0.51 -0.77 -0.55 8.28 7.48 2b2vA1 THR 34 HA 0.05 0.22 0.70 -0.75 4.39 4.60 2b2vA1 THR 34 HB 0.34 -0.03 0.07 -0.04 4.32 4.66 2b2vA1 THR 34 HG23 0.06 0.01 -0.52 -0.04 1.22 0.74 2b2vA1 THR 35 H -0.12 0.27 -0.14 -0.55 8.28 7.74 2b2vA1 THR 35 HA -0.08 0.33 0.77 -0.75 4.39 4.65 2b2vA1 THR 35 HB -0.58 -0.04 0.21 -0.04 4.32 3.87 2b2vA1 THR 35 HG23 -0.16 0.10 -0.06 -0.04 1.22 1.06 2b2vA1 ILE 36 H -0.05 0.32 0.21 -0.55 8.25 8.18 2b2vA1 ILE 36 HA 0.03 0.12 0.37 -0.75 4.18 3.94 2b2vA1 ILE 36 HB 0.11 0.01 -0.09 -0.04 1.89 1.88 2b2vA1 ILE 36 HG12 0.06 0.05 0.10 -0.04 1.49 1.66 2b2vA1 ILE 36 HG13 0.03 0.01 0.24 -0.04 1.21 1.44 2b2vA1 ILE 36 HG23 0.06 0.02 0.04 -0.04 0.93 1.00 2b2vA1 ILE 36 HD13 0.18 -0.08 0.21 -0.04 0.88 1.15 2b2vA1 TYR 37 H -0.04 0.15 -0.07 -0.55 8.29 7.78 2b2vA1 TYR 37 HA 0.05 0.16 0.52 -0.75 4.56 4.52 2b2vA1 TYR 37 HB2 0.07 0.04 0.03 -0.04 3.06 3.17 2b2vA1 TYR 37 HB3 0.09 0.05 0.06 -0.04 2.98 3.13 2b2vA1 TYR 37 HD2 0.08 0.05 -0.03 -0.04 7.15 7.20 2b2vA1 TYR 37 HE2 0.14 0.03 -0.11 -0.04 6.85 6.87 2b2vA1 ALA 38 H -0.48 0.07 -0.17 -0.55 8.40 7.28 2b2vA1 ALA 38 HA 0.04 0.02 0.34 -0.75 4.34 3.99 2b2vA1 ALA 38 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 2b2vA1 VAL 39 H -0.02 0.18 -0.82 -0.55 8.24 7.03 2b2vA1 VAL 39 HA 0.01 0.20 0.28 -0.75 4.13 3.86 2b2vA1 VAL 39 HB 0.01 0.13 0.07 -0.04 2.12 2.29 2b2vA1 VAL 39 HG13 0.03 -0.04 -0.25 -0.04 0.97 0.67 2b2vA1 VAL 39 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 2b2vA1 GLU 40 H 0.04 0.51 0.02 -0.55 8.60 8.63 2b2vA1 GLU 40 HA 0.02 0.04 0.54 -0.75 4.29 4.14 2b2vA1 GLU 40 HB2 0.06 0.04 0.22 -0.04 2.09 2.37 2b2vA1 GLU 40 HB3 0.02 -0.02 0.04 -0.04 1.99 2.00 2b2vA1 GLU 40 HG2 0.01 -0.04 0.05 -0.04 2.34 2.33 2b2vA1 GLU 40 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 2b2vA1 ALA 41 H 0.05 0.40 -0.26 -0.55 8.40 8.04 2b2vA1 ALA 41 HA 0.04 0.05 0.36 -0.75 4.34 4.04 2b2vA1 ALA 41 HB3 0.07 -0.01 0.04 -0.04 1.41 1.46 2b2vA1 ASP 42 H 0.03 0.01 -0.41 -0.55 8.40 7.47 2b2vA1 ASP 42 HA 0.02 0.14 0.93 -0.75 4.63 4.96 2b2vA1 ASP 42 HB2 0.02 0.30 0.08 -0.04 2.71 3.07 2b2vA1 ASP 42 HB3 0.02 -0.08 0.01 -0.04 2.70 2.61 2b2vA1 GLY 43 H 0.01 0.17 0.16 -0.55 8.43 8.23 2b2vA1 GLY 43 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2b2vA1 GLY 43 HA3 0.01 0.11 0.57 -0.51 4.01 4.18 2b2vA1 ASP 44 H 0.00 0.11 0.11 -0.55 8.40 8.08 2b2vA1 ASP 44 HA -0.00 0.22 0.33 -0.75 4.63 4.42 2b2vA1 ASP 44 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 2b2vA1 ASP 44 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 2b2vA1 PRO 45 HA -0.02 0.09 0.45 -0.51 4.44 4.45 2b2vA1 PRO 45 HB2 -0.05 -0.04 -0.11 -0.04 2.28 2.03 2b2vA1 PRO 45 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 2b2vA1 PRO 45 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.78 2b2vA1 PRO 45 HG3 -0.01 0.01 -0.20 -0.04 2.03 1.79 2b2vA1 PRO 45 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 2b2vA1 PRO 45 HD3 -0.01 0.38 0.21 -0.04 3.65 4.19 2b2vA1 ASN 46 H -0.08 0.15 -0.34 -0.55 8.53 7.71 2b2vA1 ASN 46 HA -0.14 0.03 0.56 -0.75 4.76 4.46 2b2vA1 ASN 46 HB2 -0.24 0.02 0.03 -0.04 2.88 2.65 2b2vA1 ASN 46 HB3 -0.14 0.08 0.01 -0.04 2.79 2.69 2b2vA1 ASN 46 HD21 -0.17 0.07 0.09 -0.04 7.03 6.98 2b2vA1 ASN 46 HD22 -0.21 0.05 0.02 -0.04 7.74 7.56 2b2vA1 ALA 47 H -0.02 0.32 -1.00 -0.55 8.40 7.16 2b2vA1 ALA 47 HA -0.00 0.02 0.25 -0.75 4.34 3.86 2b2vA1 ALA 47 HB3 0.01 -0.02 0.08 -0.04 1.41 1.45 2b2vA1 GLY 48 H 0.03 0.12 -0.01 -0.55 8.43 8.02 2b2vA1 GLY 48 HA2 0.02 0.19 0.85 -0.51 4.01 4.56 2b2vA1 GLY 48 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 2b2vA1 PHE 49 H 0.13 0.38 -0.06 -0.55 8.34 8.24 2b2vA1 PHE 49 HA -0.04 0.09 0.60 -0.75 4.62 4.51 2b2vA1 PHE 49 HB2 -0.07 -0.02 -0.05 -0.04 3.15 2.96 2b2vA1 PHE 49 HB3 -0.09 0.08 0.17 -0.04 3.06 3.18 2b2vA1 PHE 49 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.15 2b2vA1 PHE 49 HE2 -0.07 0.14 -0.30 -0.04 7.38 7.11 2b2vA1 PHE 49 HZ -0.06 -0.44 -0.15 -0.04 7.32 6.63 2b2vA1 GLU 50 H -0.24 0.27 0.14 -0.55 8.60 8.22 2b2vA1 GLU 50 HA -0.25 0.15 0.67 -0.75 4.29 4.10 2b2vA1 GLU 50 HB2 -0.25 -0.04 -0.08 -0.04 2.09 1.69 2b2vA1 GLU 50 HB3 -0.19 0.07 0.03 -0.04 1.99 1.87 2b2vA1 GLU 50 HG2 -0.11 0.10 0.03 -0.04 2.34 2.32 2b2vA1 GLU 50 HG3 -0.10 0.05 -0.01 -0.04 2.34 2.24 2b2vA1 LYS 51 H -0.28 0.21 0.12 -0.55 8.42 7.92 2b2vA1 LYS 51 HA -0.34 0.04 0.34 -0.75 4.32 3.61 2b2vA1 ASN 52 H -0.41 -0.62 -2.18 -0.55 8.53 4.77 2b2vA1 ASN 52 HA -0.13 0.20 0.41 -0.75 4.76 4.48 2b2vA1 ASN 52 HB2 -0.13 -0.03 -0.01 -0.04 2.88 2.67 2b2vA1 ASN 52 HB3 -0.09 0.02 0.04 -0.04 2.79 2.72 2b2vA1 ASN 52 HD21 -0.06 0.00 -0.08 -0.04 7.03 6.84 2b2vA1 ASN 52 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.60 2b2vA1 LYS 53 H -0.43 0.58 0.05 -0.55 8.42 8.07 2b2vA1 LYS 53 HA -0.04 0.10 0.26 -0.75 4.32 3.88 2b2vA1 LYS 53 HB2 0.17 0.04 -0.07 -0.04 1.87 1.97 2b2vA1 LYS 53 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 2b2vA1 LYS 53 HG2 -0.07 0.04 0.08 -0.04 1.46 1.46 2b2vA1 LYS 53 HG3 -0.19 -0.04 0.11 -0.04 1.46 1.30 2b2vA1 LYS 53 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2b2vA1 LYS 53 HD3 0.07 0.06 0.03 -0.04 1.68 1.79 2b2vA1 LYS 53 HE2 0.12 0.01 -0.03 -0.04 2.99 3.05 2b2vA1 LYS 53 HE3 0.44 -0.05 -0.04 -0.04 2.99 3.30 2b2vA1 GLU 54 H 0.02 0.05 -0.01 -0.55 8.60 8.12 2b2vA1 GLU 54 HA 0.02 0.04 0.24 -0.75 4.29 3.83 2b2vA1 GLU 54 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2b2vA1 GLU 54 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 2b2vA1 GLU 54 HG2 0.03 0.17 -0.34 -0.04 2.34 2.16 2b2vA1 GLU 54 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 2b2vA1 PRO 55 HA 0.14 0.07 0.16 -0.51 4.44 4.30 2b2vA1 PRO 55 HB2 0.04 0.09 0.04 -0.04 2.28 2.41 2b2vA1 PRO 55 HB3 0.03 -0.02 0.11 -0.04 2.02 2.11 2b2vA1 PRO 55 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2b2vA1 PRO 55 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 2b2vA1 PRO 55 HD2 0.02 0.00 0.14 -0.04 3.68 3.80 2b2vA1 PRO 55 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2b2vA1 GLY 56 H 0.53 0.02 -0.05 -0.55 8.43 8.38 2b2vA1 GLY 56 HA2 -0.09 -0.09 0.45 -0.51 4.01 3.77 2b2vA1 GLY 56 HA3 -0.23 0.11 0.28 -0.51 4.01 3.66 2b2vA1 GLU 57 H -0.16 0.29 0.22 -0.55 8.60 8.41 2b2vA1 GLU 57 HA -0.04 0.18 0.77 -0.75 4.29 4.44 2b2vA1 GLU 57 HB2 -0.07 0.03 -0.15 -0.04 2.09 1.86 2b2vA1 GLU 57 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.99 2b2vA1 GLU 57 HG2 -0.04 0.15 -0.23 -0.04 2.34 2.18 2b2vA1 GLU 57 HG3 -0.10 0.04 -0.14 -0.04 2.34 2.10 2b2vA1 ILE 58 H -0.06 0.11 0.16 -0.55 8.25 7.91 2b2vA1 ILE 58 HA -0.14 0.32 0.92 -0.75 4.18 4.52 2b2vA1 ILE 58 HB -0.15 0.08 0.12 -0.04 1.89 1.90 2b2vA1 ILE 58 HG12 -0.67 0.03 -0.24 -0.04 1.49 0.57 2b2vA1 ILE 58 HG13 -0.05 0.02 0.01 -0.04 1.21 1.15 2b2vA1 ILE 58 HG23 -0.03 0.00 0.07 -0.04 0.93 0.93 2b2vA1 ILE 58 HD13 0.02 -0.04 0.14 -0.04 0.88 0.95 2b2vA1 GLN 59 H -0.22 0.89 0.44 -0.55 8.47 9.05 2b2vA1 GLN 59 HA -0.11 0.07 0.71 -0.75 4.36 4.27 2b2vA1 GLN 59 HB2 -0.19 0.01 -0.11 -0.04 2.15 1.82 2b2vA1 GLN 59 HB3 0.08 -0.04 -0.14 -0.04 2.02 1.88 2b2vA1 GLN 59 HG2 -0.06 -0.10 -0.27 -0.04 2.40 1.93 2b2vA1 GLN 59 HG3 -0.16 0.05 -0.47 -0.04 2.39 1.77 2b2vA1 GLN 59 HE21 -0.19 0.14 -0.18 -0.04 6.97 6.70 2b2vA1 GLN 59 HE22 -0.11 -0.22 -0.23 -0.04 7.69 7.09 2b2vA1 TYR 60 H 0.25 0.63 0.34 -0.55 8.29 8.96 2b2vA1 TYR 60 HA 0.26 0.26 1.14 -0.75 4.56 5.48 2b2vA1 TYR 60 HB2 0.11 -0.01 0.09 -0.04 3.06 3.20 2b2vA1 TYR 60 HB3 0.16 0.04 0.04 -0.04 2.98 3.17 2b2vA1 TYR 60 HD2 0.12 0.07 0.00 -0.04 7.15 7.31 2b2vA1 TYR 60 HE2 0.13 -0.08 -0.03 -0.04 6.85 6.84 2b2vA1 LEU 61 H -0.07 0.58 0.24 -0.55 8.37 8.58 2b2vA1 LEU 61 HA -0.81 0.16 0.59 -0.75 4.35 3.53 2b2vA1 LEU 61 HB2 -2.72 0.03 -0.13 -0.04 1.64 -1.22 2b2vA1 LEU 61 HB3 -0.67 -0.11 0.11 -0.04 1.64 0.93 2b2vA1 LEU 61 HG -0.55 -0.08 -0.33 -0.04 1.64 0.65 2b2vA1 LEU 61 HD13 -0.97 0.03 -0.28 -0.04 0.93 -0.32 2b2vA1 LEU 61 HD23 -0.52 0.02 -0.17 -0.04 0.89 0.18 2b2vA1 ILE 62 H -0.50 0.94 0.41 -0.55 8.25 8.55 2b2vA1 ILE 62 HA -0.73 0.15 0.89 -0.75 4.18 3.74 2b2vA1 ILE 62 HB -0.78 0.09 0.11 -0.04 1.89 1.27 2b2vA1 ILE 62 HG12 -1.08 -0.01 -0.20 -0.04 1.49 0.16 2b2vA1 ILE 62 HG13 -0.46 -0.03 -0.47 -0.04 1.21 0.20 2b2vA1 ILE 62 HG23 -2.29 -0.02 -0.34 -0.04 0.93 -1.76 2b2vA1 ILE 62 HD13 -0.40 -0.02 -0.16 -0.04 0.88 0.25 2b2vA1 LYS 63 H -0.66 0.66 0.42 -0.55 8.42 8.28 2b2vA1 LYS 63 HA -0.43 0.10 0.83 -0.75 4.32 4.07 2b2vA1 LYS 63 HB2 -0.29 0.02 0.06 -0.04 1.87 1.63 2b2vA1 LYS 63 HB3 -0.33 0.24 0.28 -0.04 1.79 1.94 2b2vA1 LYS 63 HG2 -0.24 0.01 -0.04 -0.04 1.46 1.15 2b2vA1 LYS 63 HG3 -0.28 -0.13 -0.21 -0.04 1.46 0.81 2b2vA1 LYS 63 HD2 -0.36 0.05 -0.05 -0.04 1.69 1.29 2b2vA1 LYS 63 HD3 -1.27 -0.05 -0.03 -0.04 1.68 0.29 2b2vA1 LYS 63 HE2 -1.00 -0.06 -0.04 -0.04 2.99 1.84 2b2vA1 LYS 63 HE3 -0.29 -0.06 -0.11 -0.04 2.99 2.49 2b2vA1 TRP 64 H -0.05 0.26 0.08 -0.55 7.97 7.72 2b2vA1 TRP 64 HA -0.12 0.08 0.61 -0.75 4.62 4.44 2b2vA1 TRP 64 HB2 -0.13 0.04 -0.01 -0.04 3.23 3.10 2b2vA1 TRP 64 HB3 -0.06 0.05 -0.05 -0.04 3.23 3.13 2b2vA1 TRP 64 HD1 -0.34 0.16 -0.07 -0.04 7.22 6.93 2b2vA1 TRP 64 HE1 -0.28 -0.02 -0.01 -0.04 10.20 9.84 2b2vA1 TRP 64 HE3 -0.11 0.11 -0.30 -0.04 7.59 7.25 2b2vA1 TRP 64 HZ2 -0.16 -0.03 -0.14 -0.04 7.44 7.08 2b2vA1 TRP 64 HZ3 -0.11 -0.02 -0.33 -0.04 7.13 6.64 2b2vA1 TRP 64 HH2 -0.11 -0.03 -0.17 -0.04 7.19 6.84 2b2vA1 LYS 65 H 0.26 0.61 0.28 -0.55 8.42 9.02 2b2vA1 LYS 65 HA 0.10 -0.01 0.46 -0.75 4.32 4.13 2b2vA1 LYS 65 HB2 0.15 0.11 0.13 -0.04 1.87 2.22 2b2vA1 LYS 65 HB3 0.15 0.01 0.08 -0.04 1.79 1.99 2b2vA1 LYS 65 HG2 0.07 -0.01 0.01 -0.04 1.46 1.49 2b2vA1 LYS 65 HG3 0.06 0.01 -0.03 -0.04 1.46 1.46 2b2vA1 LYS 65 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 2b2vA1 LYS 65 HD3 0.08 0.02 -0.05 -0.04 1.68 1.69 2b2vA1 LYS 65 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 2b2vA1 LYS 65 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 2b2vA1 GLY 66 H 0.10 0.13 0.20 -0.55 8.43 8.31 2b2vA1 GLY 66 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 2b2vA1 GLY 66 HA3 0.03 0.09 0.46 -0.51 4.01 4.08 2b2vA1 TRP 67 H 0.28 0.43 -0.13 -0.55 7.97 8.01 2b2vA1 TRP 67 HA 0.11 0.13 0.90 -0.75 4.62 5.00 2b2vA1 TRP 67 HB2 0.15 -0.01 -0.07 -0.04 3.23 3.25 2b2vA1 TRP 67 HB3 0.18 0.03 -0.07 -0.04 3.23 3.33 2b2vA1 TRP 67 HD1 0.01 0.14 -0.30 -0.04 7.22 7.03 2b2vA1 TRP 67 HE1 -0.17 -0.01 -0.06 -0.04 10.20 9.92 2b2vA1 TRP 67 HE3 -1.22 -0.04 0.03 -0.04 7.59 6.32 2b2vA1 TRP 67 HZ2 -0.18 -0.00 -0.01 -0.04 7.44 7.21 2b2vA1 TRP 67 HZ3 -0.86 -0.06 0.02 -0.04 7.13 6.19 2b2vA1 TRP 67 HH2 -0.18 -0.03 0.01 -0.04 7.19 6.95 2b2vA1 SER 68 H 0.39 0.10 0.09 -0.55 8.46 8.49 2b2vA1 SER 68 HA -0.10 0.16 0.38 -0.75 4.49 4.18 2b2vA1 SER 68 HB2 -0.21 -0.14 0.05 -0.04 3.95 3.61 2b2vA1 SER 68 HB3 -0.73 0.10 0.12 -0.04 3.93 3.38 2b2vA1 HIS 69 H -0.25 0.24 0.13 -0.55 8.41 7.98 2b2vA1 HIS 69 HA -0.10 0.07 0.46 -0.75 4.63 4.31 2b2vA1 HIS 69 HB2 -0.30 0.08 -0.09 -0.04 3.26 2.91 2b2vA1 HIS 69 HB3 -0.11 0.07 -0.04 -0.04 3.20 3.08 2b2vA1 HIS 69 HD2 -0.26 0.02 0.02 -0.04 6.97 6.71 2b2vA1 HIS 69 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 2b2vA1 ILE 70 H -0.39 0.04 -0.46 -0.55 8.25 6.89 2b2vA1 ILE 70 HA -0.07 0.13 0.49 -0.75 4.18 3.98 2b2vA1 ILE 70 HB -0.49 0.03 0.06 -0.04 1.89 1.45 2b2vA1 ILE 70 HG12 0.20 -0.12 0.15 -0.04 1.49 1.68 2b2vA1 ILE 70 HG13 0.08 0.28 0.14 -0.04 1.21 1.66 2b2vA1 ILE 70 HG23 -0.54 -0.04 -0.22 -0.04 0.93 0.09 2b2vA1 ILE 70 HD13 0.23 -0.02 -0.02 -0.04 0.88 1.03 2b2vA1 HIS 71 H 0.04 0.38 -0.39 -0.55 8.41 7.89 2b2vA1 HIS 71 HA 0.22 0.11 0.79 -0.75 4.63 5.00 2b2vA1 HIS 71 HB2 0.25 0.18 -0.03 -0.04 3.26 3.63 2b2vA1 HIS 71 HB3 -0.10 -0.03 0.15 -0.04 3.20 3.17 2b2vA1 HIS 71 HD2 0.55 -0.12 0.07 -0.04 6.97 7.43 2b2vA1 HIS 71 HE1 0.16 -0.06 0.01 -0.04 7.75 7.82 2b2vA1 ASN 72 H 0.01 0.30 -0.51 -0.55 8.53 7.78 2b2vA1 ASN 72 HA -0.02 0.10 0.54 -0.75 4.76 4.63 2b2vA1 ASN 72 HB2 -0.17 0.01 0.00 -0.04 2.88 2.67 2b2vA1 ASN 72 HB3 -0.32 -0.03 -0.09 -0.04 2.79 2.30 2b2vA1 ASN 72 HD21 0.20 -0.07 0.02 -0.04 7.03 7.13 2b2vA1 ASN 72 HD22 -0.11 -0.00 -0.09 -0.04 7.74 7.49 2b2vA1 THR 73 H -0.11 0.38 0.32 -0.55 8.28 8.32 2b2vA1 THR 73 HA -0.03 0.29 0.73 -0.75 4.39 4.63 2b2vA1 THR 73 HB 0.13 -0.07 -0.02 -0.04 4.32 4.31 2b2vA1 THR 73 HG23 0.01 0.05 -0.34 -0.04 1.22 0.90 2b2vA1 TRP 74 H 0.26 0.24 0.13 -0.55 7.97 8.05 2b2vA1 TRP 74 HA -0.03 0.26 0.80 -0.75 4.62 4.90 2b2vA1 TRP 74 HB2 -0.04 0.02 0.12 -0.04 3.23 3.29 2b2vA1 TRP 74 HB3 -0.04 -0.01 -0.07 -0.04 3.23 3.07 2b2vA1 TRP 74 HD1 -0.04 0.14 -0.01 -0.04 7.22 7.28 2b2vA1 TRP 74 HE1 -0.03 0.05 -0.11 -0.04 10.20 10.08 2b2vA1 TRP 74 HE3 -0.03 -0.07 -0.59 -0.04 7.59 6.85 2b2vA1 TRP 74 HZ2 -0.01 0.05 -0.13 -0.04 7.44 7.31 2b2vA1 TRP 74 HZ3 -0.01 -0.03 -0.44 -0.04 7.13 6.61 2b2vA1 TRP 74 HH2 0.00 0.02 -0.24 -0.04 7.19 6.94 2b2vA1 GLU 75 H 0.25 0.70 0.41 -0.55 8.60 9.41 2b2vA1 GLU 75 HA 0.14 0.07 0.85 -0.75 4.29 4.59 2b2vA1 GLU 75 HB2 0.10 0.04 -0.03 -0.04 2.09 2.15 2b2vA1 GLU 75 HB3 0.15 -0.06 -0.04 -0.04 1.99 2.01 2b2vA1 GLU 75 HG2 0.15 -0.10 -1.26 -0.04 2.34 1.10 2b2vA1 GLU 75 HG3 0.21 0.04 -0.23 -0.04 2.34 2.31 2b2vA1 THR 76 H 0.11 0.09 0.18 -0.55 8.28 8.11 2b2vA1 THR 76 HA 0.16 0.31 1.08 -0.75 4.39 5.19 2b2vA1 THR 76 HB 0.06 0.12 0.19 -0.04 4.32 4.65 2b2vA1 THR 76 HG23 0.00 0.07 -0.01 -0.04 1.22 1.25 2b2vA1 GLU 77 H 0.32 0.30 0.14 -0.55 8.60 8.81 2b2vA1 GLU 77 HA 0.15 0.06 0.42 -0.75 4.29 4.16 2b2vA1 GLU 77 HB2 0.22 0.06 0.14 -0.04 2.09 2.47 2b2vA1 GLU 77 HB3 0.12 0.01 0.06 -0.04 1.99 2.13 2b2vA1 GLU 77 HG2 0.06 0.02 -0.14 -0.04 2.34 2.25 2b2vA1 GLU 77 HG3 0.07 -0.03 0.09 -0.04 2.34 2.43 2b2vA1 GLU 78 H 0.08 -0.00 -0.51 -0.55 8.60 7.62 2b2vA1 GLU 78 HA 0.05 0.17 0.52 -0.75 4.29 4.28 2b2vA1 GLU 78 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 2b2vA1 GLU 78 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2b2vA1 GLU 78 HG2 0.03 0.00 -0.28 -0.04 2.34 2.05 2b2vA1 GLU 78 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2b2vA1 THR 79 H 0.06 0.01 0.05 -0.55 8.28 7.85 2b2vA1 THR 79 HA 0.04 0.09 0.46 -0.75 4.39 4.23 2b2vA1 THR 79 HB 0.07 0.06 0.00 -0.04 4.32 4.41 2b2vA1 THR 79 HG23 0.05 0.01 0.07 -0.04 1.22 1.31 2b2vA1 LEU 80 H 0.10 0.48 -0.30 -0.55 8.37 8.11 2b2vA1 LEU 80 HA 0.13 0.01 0.26 -0.75 4.35 3.99 2b2vA1 LEU 80 HB2 0.09 0.09 -0.02 -0.04 1.64 1.76 2b2vA1 LEU 80 HB3 0.07 0.02 -0.15 -0.04 1.64 1.54 2b2vA1 LEU 80 HG 0.07 -0.01 -0.16 -0.04 1.64 1.50 2b2vA1 LEU 80 HD13 0.14 0.01 -0.18 -0.04 0.93 0.86 2b2vA1 LEU 80 HD23 0.06 -0.01 -0.25 -0.04 0.89 0.65 2b2vA1 LYS 81 H 0.05 0.41 -0.10 -0.55 8.42 8.24 2b2vA1 LYS 81 HA 0.01 0.00 0.37 -0.75 4.32 3.95 2b2vA1 LYS 81 HB2 0.03 0.06 0.16 -0.04 1.87 2.08 2b2vA1 LYS 81 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2b2vA1 LYS 81 HG2 0.03 -0.12 0.09 -0.04 1.46 1.41 2b2vA1 LYS 81 HG3 0.04 0.42 0.20 -0.04 1.46 2.07 2b2vA1 LYS 81 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2b2vA1 LYS 81 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2b2vA1 LYS 81 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 2b2vA1 LYS 81 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2b2vA1 GLN 82 H 0.03 0.61 -0.26 -0.55 8.47 8.31 2b2vA1 GLN 82 HA 0.02 0.01 0.41 -0.75 4.36 4.04 2b2vA1 GLN 82 HB2 0.03 0.00 0.26 -0.04 2.15 2.40 2b2vA1 GLN 82 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2b2vA1 GLN 82 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 2b2vA1 GLN 82 HG3 0.02 0.11 0.00 -0.04 2.39 2.49 2b2vA1 GLN 82 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2b2vA1 GLN 82 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2b2vA1 GLN 83 H 0.03 0.81 0.12 -0.55 8.47 8.89 2b2vA1 GLN 83 HA 0.02 0.01 0.38 -0.75 4.36 4.01 2b2vA1 GLN 83 HB2 0.04 0.05 0.07 -0.04 2.15 2.26 2b2vA1 GLN 83 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.98 2b2vA1 GLN 83 HG2 0.01 -0.00 0.05 -0.04 2.40 2.42 2b2vA1 GLN 83 HG3 -0.04 -0.09 -0.00 -0.04 2.39 2.22 2b2vA1 GLN 83 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2b2vA1 GLN 83 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.58 2b2vA1 ASN 84 H -0.01 0.33 -1.07 -0.55 8.53 7.23 2b2vA1 ASN 84 HA -0.10 0.04 0.30 -0.75 4.76 4.26 2b2vA1 ASN 84 HB2 -0.01 -0.00 -0.49 -0.04 2.88 2.33 2b2vA1 ASN 84 HB3 -0.44 -0.08 0.20 -0.04 2.79 2.43 2b2vA1 ASN 84 HD21 -0.13 -0.06 0.04 -0.04 7.03 6.85 2b2vA1 ASN 84 HD22 -0.38 -0.03 0.07 -0.04 7.74 7.36 2b2vA1 VAL 85 H 0.00 0.17 -0.28 -0.55 8.24 7.58 2b2vA1 VAL 85 HA -0.01 0.18 0.42 -0.75 4.13 3.97 2b2vA1 VAL 85 HB 0.23 0.03 -0.12 -0.04 2.12 2.21 2b2vA1 VAL 85 HG13 0.15 0.00 -0.14 -0.04 0.97 0.94 2b2vA1 VAL 85 HG23 0.11 -0.04 -0.39 -0.04 0.95 0.59 2b2vA1 ARG 86 H 0.05 0.69 0.40 -0.55 8.46 9.05 2b2vA1 ARG 86 HA -0.02 0.09 0.88 -0.75 4.34 4.53 2b2vA1 ARG 86 HB2 0.05 0.02 0.09 -0.04 1.90 2.03 2b2vA1 ARG 86 HB3 0.02 -0.09 0.12 -0.04 1.80 1.81 2b2vA1 ARG 86 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.55 2b2vA1 ARG 86 HG3 -0.05 0.11 -0.03 -0.04 1.67 1.66 2b2vA1 ARG 86 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 2b2vA1 ARG 86 HD3 0.11 0.14 -0.03 -0.04 3.22 3.41 2b2vA1 GLY 87 H 0.01 0.15 0.20 -0.55 8.43 8.24 2b2vA1 GLY 87 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 2b2vA1 GLY 87 HA3 0.00 0.26 0.85 -0.51 4.01 4.62 2b2vA1 MET 88 H 0.01 0.21 -0.03 -0.55 8.47 8.12 2b2vA1 MET 88 HA 0.04 0.07 0.26 -0.75 4.52 4.14 2b2vA1 MET 88 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2b2vA1 MET 88 HB3 0.01 0.02 -0.06 -0.04 2.03 1.97 2b2vA1 MET 88 HG2 0.00 0.20 -0.00 -0.04 2.63 2.78 2b2vA1 MET 88 HG3 0.00 0.06 -0.02 -0.04 2.56 2.56 2b2vA1 MET 88 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 2b2vA1 LYS 89 H 0.02 0.10 -0.22 -0.55 8.42 7.77 2b2vA1 LYS 89 HA 0.01 0.06 0.44 -0.75 4.32 4.07 2b2vA1 LYS 89 HB2 0.02 -0.04 0.07 -0.04 1.87 1.89 2b2vA1 LYS 89 HB3 0.02 0.08 -0.09 -0.04 1.79 1.76 2b2vA1 LYS 89 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2b2vA1 LYS 89 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2b2vA1 LYS 89 HD2 0.01 0.06 0.02 -0.04 1.69 1.73 2b2vA1 LYS 89 HD3 0.01 -0.07 0.04 -0.04 1.68 1.61 2b2vA1 LYS 89 HE2 -0.00 -0.09 0.14 -0.04 2.99 2.99 2b2vA1 LYS 89 HE3 0.00 0.03 0.05 -0.04 2.99 3.04 2b2vA1 LYS 90 H 0.07 0.69 -0.40 -0.55 8.42 8.22 2b2vA1 LYS 90 HA 0.06 -0.01 0.29 -0.75 4.32 3.91 2b2vA1 LYS 90 HB2 0.21 0.21 0.02 -0.04 1.87 2.28 2b2vA1 LYS 90 HB3 0.41 -0.07 -0.02 -0.04 1.79 2.08 2b2vA1 LYS 90 HG2 0.07 -0.05 0.01 -0.04 1.46 1.45 2b2vA1 LYS 90 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 2b2vA1 LYS 90 HD2 -0.01 -0.03 -0.21 -0.04 1.69 1.40 2b2vA1 LYS 90 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 2b2vA1 LYS 90 HE2 -0.01 0.20 0.06 -0.04 2.99 3.20 2b2vA1 LYS 90 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 2b2vA1 LEU 91 H 0.07 0.62 -0.23 -0.55 8.37 8.29 2b2vA1 LEU 91 HA -0.64 0.08 0.70 -0.75 4.35 3.73 2b2vA1 LEU 91 HB2 0.10 -0.03 0.04 -0.04 1.64 1.71 2b2vA1 LEU 91 HB3 -0.00 0.17 0.12 -0.04 1.64 1.89 2b2vA1 LEU 91 HG -0.13 0.00 -0.22 -0.04 1.64 1.25 2b2vA1 LEU 91 HD13 -0.51 -0.01 0.02 -0.04 0.93 0.39 2b2vA1 LEU 91 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 2b2vA1 ASP 92 H -0.04 0.43 -0.07 -0.55 8.40 8.17 2b2vA1 ASP 92 HA -0.07 0.08 0.59 -0.75 4.63 4.48 2b2vA1 ASP 92 HB2 -0.02 0.11 0.22 -0.04 2.71 2.97 2b2vA1 ASP 92 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2b2vA1 ASN 93 H -0.04 0.42 0.07 -0.55 8.53 8.44 2b2vA1 ASN 93 HA -0.04 0.03 0.38 -0.75 4.76 4.37 2b2vA1 ASN 93 HB2 -0.00 0.07 0.04 -0.04 2.88 2.95 2b2vA1 ASN 93 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2b2vA1 ASN 93 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 2b2vA1 ASN 93 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 2b2vA1 TYR 94 H -0.14 0.31 -0.55 -0.55 8.29 7.36 2b2vA1 TYR 94 HA -0.20 0.05 0.27 -0.75 4.56 3.92 2b2vA1 TYR 94 HB2 -0.87 0.13 0.16 -0.04 3.06 2.43 2b2vA1 TYR 94 HB3 -0.89 0.03 0.10 -0.04 2.98 2.19 2b2vA1 TYR 94 HD2 -0.28 0.00 -0.06 -0.04 7.15 6.77 2b2vA1 TYR 94 HE2 0.10 0.03 -0.08 -0.04 6.85 6.87 2b2vA1 LYS 95 H -0.15 0.41 -0.30 -0.55 8.42 7.83 2b2vA1 LYS 95 HA -0.17 0.04 0.56 -0.75 4.32 4.00 2b2vA1 LYS 95 HB2 -0.09 0.21 0.29 -0.04 1.87 2.24 2b2vA1 LYS 95 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.67 2b2vA1 LYS 95 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 2b2vA1 LYS 95 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 2b2vA1 LYS 95 HD2 0.13 -0.08 0.01 -0.04 1.69 1.70 2b2vA1 LYS 95 HD3 -0.09 0.24 0.06 -0.04 1.68 1.85 2b2vA1 LYS 95 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2b2vA1 LYS 95 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 2b2vA1 LYS 96 H -0.10 0.85 0.11 -0.55 8.42 8.72 2b2vA1 LYS 96 HA -0.09 -0.01 0.37 -0.75 4.32 3.84 2b2vA1 LYS 96 HB2 -0.06 0.03 0.12 -0.04 1.87 1.91 2b2vA1 LYS 96 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.70 2b2vA1 LYS 96 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 2b2vA1 LYS 96 HG3 -0.05 0.13 -0.05 -0.04 1.46 1.45 2b2vA1 LYS 96 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 2b2vA1 LYS 96 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2b2vA1 LYS 96 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.83 2b2vA1 LYS 96 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.77 2b2vA1 LYS 97 H -0.15 0.69 -0.38 -0.55 8.42 8.03 2b2vA1 LYS 97 HA -0.08 -0.01 0.30 -0.75 4.32 3.77 2b2vA1 LYS 97 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.81 2b2vA1 LYS 97 HB3 -0.18 0.11 0.12 -0.04 1.79 1.79 2b2vA1 LYS 97 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.36 2b2vA1 LYS 97 HG3 -0.08 -0.00 -0.18 -0.04 1.46 1.16 2b2vA1 LYS 97 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2b2vA1 LYS 97 HD3 -0.02 -0.06 0.10 -0.04 1.68 1.67 2b2vA1 LYS 97 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 2b2vA1 LYS 97 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2b2vA1 ASP 98 H -0.32 0.53 -0.14 -0.55 8.40 7.92 2b2vA1 ASP 98 HA -0.20 -0.00 0.42 -0.75 4.63 4.09 2b2vA1 ASP 98 HB2 -0.56 0.11 0.18 -0.04 2.71 2.40 2b2vA1 ASP 98 HB3 -0.21 0.02 0.17 -0.04 2.70 2.64 2b2vA1 GLN 99 H -0.15 0.68 -0.17 -0.55 8.47 8.29 2b2vA1 GLN 99 HA -0.13 -0.01 0.52 -0.75 4.36 4.00 2b2vA1 GLN 99 HB2 -0.13 0.17 0.17 -0.04 2.15 2.32 2b2vA1 GLN 99 HB3 -0.14 -0.06 0.00 -0.04 2.02 1.77 2b2vA1 GLN 99 HG2 -0.09 0.08 0.01 -0.04 2.40 2.36 2b2vA1 GLN 99 HG3 -0.08 -0.05 -0.02 -0.04 2.39 2.19 2b2vA1 GLN 99 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 2b2vA1 GLN 99 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2b2vA1 GLU 100 H -0.16 0.56 -0.13 -0.55 8.60 8.33 2b2vA1 GLU 100 HA -0.44 -0.03 0.27 -0.75 4.29 3.34 2b2vA1 GLU 100 HB2 -0.13 -0.01 0.10 -0.04 2.09 2.01 2b2vA1 GLU 100 HB3 -0.09 0.12 0.18 -0.04 1.99 2.16 2b2vA1 GLU 100 HG2 0.09 0.01 -0.17 -0.04 2.34 2.23 2b2vA1 GLU 100 HG3 -0.41 -0.05 0.01 -0.04 2.34 1.85 2b2vA1 THR 101 H -0.10 0.57 -0.15 -0.55 8.28 8.06 2b2vA1 THR 101 HA 0.06 0.00 0.38 -0.75 4.39 4.08 2b2vA1 THR 101 HB -0.03 0.12 0.15 -0.04 4.32 4.52 2b2vA1 THR 101 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.11 2b2vA1 LYS 102 H -0.11 0.50 -0.14 -0.55 8.42 8.12 2b2vA1 LYS 102 HA -0.10 -0.01 0.12 -0.75 4.32 3.58 2b2vA1 LYS 102 HB2 -0.12 0.05 0.15 -0.04 1.87 1.91 2b2vA1 LYS 102 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.65 2b2vA1 LYS 102 HG2 -0.08 0.46 0.20 -0.04 1.46 2.00 2b2vA1 LYS 102 HG3 -0.07 -0.08 0.02 -0.04 1.46 1.29 2b2vA1 LYS 102 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.56 2b2vA1 LYS 102 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 2b2vA1 LYS 102 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2b2vA1 LYS 102 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2b2vA1 ARG 103 H -0.28 0.59 -0.25 -0.55 8.46 7.97 2b2vA1 ARG 103 HA -0.17 -0.05 0.30 -0.75 4.34 3.66 2b2vA1 ARG 103 HB2 -0.40 -0.00 0.10 -0.04 1.90 1.56 2b2vA1 ARG 103 HB3 -0.94 0.11 0.10 -0.04 1.80 1.03 2b2vA1 ARG 103 HG2 -0.68 0.00 -0.08 -0.04 1.67 0.86 2b2vA1 ARG 103 HG3 -0.24 -0.05 0.08 -0.04 1.67 1.42 2b2vA1 ARG 103 HD2 -0.29 -0.02 0.00 -0.04 3.22 2.87 2b2vA1 ARG 103 HD3 -0.61 0.01 -0.01 -0.04 3.22 2.56 2b2vA1 TRP 104 H -0.19 0.62 -0.14 -0.55 7.97 7.72 2b2vA1 TRP 104 HA -0.02 0.01 0.46 -0.75 4.62 4.31 2b2vA1 TRP 104 HB2 -0.01 0.09 0.11 -0.04 3.23 3.37 2b2vA1 TRP 104 HB3 -0.01 -0.10 0.16 -0.04 3.23 3.24 2b2vA1 TRP 104 HD1 -0.01 -0.04 -0.05 -0.04 7.22 7.08 2b2vA1 TRP 104 HE1 -0.01 -0.06 -0.01 -0.04 10.20 10.08 2b2vA1 TRP 104 HE3 -0.02 0.11 -0.09 -0.04 7.59 7.55 2b2vA1 TRP 104 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 2b2vA1 TRP 104 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 2b2vA1 TRP 104 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.09 2b2vA1 LEU 105 H 0.04 0.57 -0.54 -0.55 8.37 7.89 2b2vA1 LEU 105 HA 0.06 0.13 0.81 -0.75 4.35 4.60 2b2vA1 LEU 105 HB2 -0.05 0.11 -0.15 -0.04 1.64 1.50 2b2vA1 LEU 105 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.40 2b2vA1 LEU 105 HG -0.05 -0.09 -0.08 -0.04 1.64 1.38 2b2vA1 LEU 105 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2b2vA1 LEU 105 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2b2vA1 LYS 106 H 0.01 0.34 0.00 -0.55 8.42 8.22 2b2vA1 LYS 106 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 2b2vA1 LYS 106 HB2 0.02 0.17 0.20 -0.04 1.87 2.22 2b2vA1 LYS 106 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 2b2vA1 LYS 106 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.41 2b2vA1 LYS 106 HG3 -0.04 0.04 0.03 -0.04 1.46 1.45 2b2vA1 LYS 106 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2b2vA1 LYS 106 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2b2vA1 LYS 106 HE2 -0.06 -0.05 0.03 -0.04 2.99 2.87 2b2vA1 LYS 106 HE3 -0.03 0.18 0.12 -0.04 2.99 3.23 2b2vA1 ASN 107 H 0.05 0.17 -0.22 -0.55 8.53 7.99 2b2vA1 ASN 107 HA 0.01 0.24 1.07 -0.75 4.76 5.33 2b2vA1 ASN 107 HB2 0.02 -0.04 -0.05 -0.04 2.88 2.77 2b2vA1 ASN 107 HB3 0.03 -0.03 0.08 -0.04 2.79 2.82 2b2vA1 ASN 107 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2b2vA1 ASN 107 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 2b2vA1 ALA 108 H 0.01 0.40 0.11 -0.55 8.40 8.38 2b2vA1 ALA 108 HA 0.01 0.11 0.84 -0.75 4.34 4.55 2b2vA1 ALA 108 HB3 0.02 0.02 -0.04 -0.04 1.41 1.36 2b2vA1 SER 109 H 0.01 0.11 0.17 -0.55 8.46 8.20 2b2vA1 SER 109 HA 0.01 0.15 0.43 -0.75 4.49 4.33 2b2vA1 SER 109 HB2 0.01 -0.73 0.11 -0.04 3.95 3.30 2b2vA1 SER 109 HB3 0.01 -0.01 0.24 -0.04 3.93 4.13 2b2vA1 PRO 110 HA 0.02 0.19 0.73 -0.51 4.44 4.88 2b2vA1 PRO 110 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2b2vA1 PRO 110 HB3 0.02 0.11 0.16 -0.04 2.02 2.26 2b2vA1 PRO 110 HG2 0.01 -0.04 0.15 -0.04 2.03 2.11 2b2vA1 PRO 110 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2b2vA1 PRO 110 HD2 0.01 0.04 0.31 -0.04 3.68 4.00 2b2vA1 PRO 110 HD3 0.01 0.23 0.17 -0.04 3.65 4.02 2b2vA1 GLU 111 H 0.02 0.16 -0.02 -0.55 8.60 8.21 2b2vA1 GLU 111 HA 0.05 0.11 0.48 -0.75 4.29 4.18 2b2vA1 GLU 111 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2b2vA1 GLU 111 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 2b2vA1 GLU 111 HG2 0.02 0.08 0.07 -0.04 2.34 2.47 2b2vA1 GLU 111 HG3 0.02 -0.12 0.19 -0.04 2.34 2.39 2b2vA1 ASP 112 H 0.03 0.03 -0.20 -0.55 8.40 7.70 2b2vA1 ASP 112 HA 0.06 0.06 0.44 -0.75 4.63 4.45 2b2vA1 ASP 112 HB2 0.03 0.09 0.02 -0.04 2.71 2.80 2b2vA1 ASP 112 HB3 0.05 0.12 -0.02 -0.04 2.70 2.80 2b2vA1 VAL 113 H 0.05 0.39 -0.39 -0.55 8.24 7.74 2b2vA1 VAL 113 HA 0.06 0.07 0.40 -0.75 4.13 3.91 2b2vA1 VAL 113 HB 0.04 0.01 0.15 -0.04 2.12 2.27 2b2vA1 VAL 113 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2b2vA1 VAL 113 HG23 -0.01 0.05 0.05 -0.04 0.95 0.99 2b2vA1 GLU 114 H 0.08 0.76 -0.14 -0.55 8.60 8.76 2b2vA1 GLU 114 HA 0.08 0.02 0.55 -0.75 4.29 4.19 2b2vA1 GLU 114 HB2 0.06 0.01 0.10 -0.04 2.09 2.21 2b2vA1 GLU 114 HB3 0.08 0.03 0.23 -0.04 1.99 2.29 2b2vA1 GLU 114 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 2b2vA1 GLU 114 HG3 0.07 -0.02 -0.16 -0.04 2.34 2.19 2b2vA1 TYR 115 H 0.22 0.72 -0.06 -0.55 8.29 8.62 2b2vA1 TYR 115 HA 0.03 -0.06 0.30 -0.75 4.56 4.08 2b2vA1 TYR 115 HB2 0.04 0.03 0.15 -0.04 3.06 3.23 2b2vA1 TYR 115 HB3 0.07 0.14 0.18 -0.04 2.98 3.33 2b2vA1 TYR 115 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 2b2vA1 TYR 115 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2b2vA1 TYR 116 H 0.32 0.51 -0.30 -0.55 8.29 8.27 2b2vA1 TYR 116 HA 0.05 -0.02 0.18 -0.75 4.56 4.01 2b2vA1 TYR 116 HB2 0.11 -0.02 0.05 -0.04 3.06 3.16 2b2vA1 TYR 116 HB3 0.07 0.11 0.11 -0.04 2.98 3.23 2b2vA1 TYR 116 HD2 0.05 0.03 -0.22 -0.04 7.15 6.98 2b2vA1 TYR 116 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2b2vA1 ASN 117 H 0.19 0.46 -0.30 -0.55 8.53 8.33 2b2vA1 ASN 117 HA -0.03 0.07 0.63 -0.75 4.76 4.67 2b2vA1 ASN 117 HB2 0.09 0.13 0.21 -0.04 2.88 3.26 2b2vA1 ASN 117 HB3 0.05 -0.08 0.04 -0.04 2.79 2.76 2b2vA1 ASN 117 HD21 0.11 -0.05 -0.00 -0.04 7.03 7.05 2b2vA1 ASN 117 HD22 0.09 -0.02 0.01 -0.04 7.74 7.79 2b2vA1 CYS 118 H -0.04 0.53 0.05 -0.55 8.50 8.49 2b2vA1 CYS 118 HA -0.07 0.05 0.63 -0.75 4.58 4.43 2b2vA1 CYS 118 HB2 -0.18 -0.00 0.18 -0.04 2.97 2.93 2b2vA1 CYS 118 HB3 -0.09 -0.03 0.08 -0.04 2.97 2.88 2b2vA1 GLN 119 H -0.31 0.65 0.12 -0.55 8.47 8.39 2b2vA1 GLN 119 HA -0.24 -0.04 0.32 -0.75 4.36 3.65 2b2vA1 GLN 119 HB2 -0.52 0.29 0.06 -0.04 2.15 1.95 2b2vA1 GLN 119 HB3 -0.27 -0.01 0.08 -0.04 2.02 1.77 2b2vA1 GLN 119 HG2 -0.76 -0.04 0.08 -0.04 2.40 1.65 2b2vA1 GLN 119 HG3 -1.11 -0.01 0.03 -0.04 2.39 1.26 2b2vA1 GLN 119 HE21 -0.08 -0.02 0.06 -0.04 6.97 6.89 2b2vA1 GLN 119 HE22 -0.12 0.04 0.10 -0.04 7.69 7.66 2b2vA1 GLN 120 H -0.21 0.11 -1.34 -0.55 8.47 6.48 2b2vA1 GLN 120 HA -0.19 0.09 0.98 -0.75 4.36 4.48 2b2vA1 GLN 120 HB2 -0.57 0.27 0.02 -0.04 2.15 1.83 2b2vA1 GLN 120 HB3 -0.31 0.06 0.08 -0.04 2.02 1.82 2b2vA1 GLN 120 HG2 -0.30 -0.01 0.03 -0.04 2.40 2.08 2b2vA1 GLN 120 HG3 -0.14 -0.10 0.13 -0.04 2.39 2.24 2b2vA1 GLN 120 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2b2vA1 GLN 120 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 2b2vA1 GLU 121 H -0.13 0.46 0.24 -0.55 8.60 8.62 2b2vA1 GLU 121 HA -0.07 0.05 0.75 -0.75 4.29 4.27 2b2vA1 GLU 121 HB2 -0.07 0.15 0.39 -0.04 2.09 2.52 2b2vA1 GLU 121 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 2b2vA1 GLU 121 HG2 -0.03 -0.05 0.13 -0.04 2.34 2.35 2b2vA1 GLU 121 HG3 -0.03 0.06 0.11 -0.04 2.34 2.43 2b2vA1 LEU 122 H -0.13 0.54 -0.00 -0.55 8.37 8.23 2b2vA1 LEU 122 HA -0.10 0.04 0.36 -0.75 4.35 3.89 2b2vA1 LEU 122 HB2 -0.14 0.03 0.02 -0.04 1.64 1.52 2b2vA1 LEU 122 HB3 -0.11 0.03 -0.08 -0.04 1.64 1.43 2b2vA1 LEU 122 HG -0.09 -0.01 -0.01 -0.04 1.64 1.49 2b2vA1 LEU 122 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.67 2b2vA1 LEU 122 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 2b2vA1 THR 123 H -0.17 0.24 -0.18 -0.55 8.28 7.62 2b2vA1 THR 123 HA -0.34 0.01 0.43 -0.75 4.39 3.73 2b2vA1 THR 123 HB -0.39 0.01 -0.03 -0.04 4.32 3.87 2b2vA1 THR 123 HG23 -0.11 0.01 0.09 -0.04 1.22 1.17 2b2vA1 ASP 124 H -0.16 0.47 -0.35 -0.55 8.40 7.82 2b2vA1 ASP 124 HA -0.06 0.00 0.33 -0.75 4.63 4.15 2b2vA1 ASP 124 HB2 -0.07 0.09 0.29 -0.04 2.71 2.98 2b2vA1 ASP 124 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 2b2vA1 ASP 125 H -0.12 0.58 -0.23 -0.55 8.40 8.08 2b2vA1 ASP 125 HA -0.08 -0.01 0.42 -0.75 4.63 4.20 2b2vA1 ASP 125 HB2 -0.09 0.14 0.20 -0.04 2.71 2.92 2b2vA1 ASP 125 HB3 -0.07 -0.07 0.03 -0.04 2.70 2.55 2b2vA1 LEU 126 H -0.19 0.70 0.09 -0.55 8.37 8.42 2b2vA1 LEU 126 HA -0.15 -0.04 0.47 -0.75 4.35 3.87 2b2vA1 LEU 126 HB2 -0.26 0.07 0.21 -0.04 1.64 1.62 2b2vA1 LEU 126 HB3 -0.43 0.03 0.05 -0.04 1.64 1.25 2b2vA1 LEU 126 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2b2vA1 LEU 126 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2b2vA1 LEU 126 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.77 2b2vA1 HIS 127 H -0.49 0.79 -0.19 -0.55 8.41 7.97 2b2vA1 HIS 127 HA -1.48 -0.03 0.35 -0.75 4.63 2.71 2b2vA1 HIS 127 HB2 -0.25 0.24 0.11 -0.04 3.26 3.32 2b2vA1 HIS 127 HB3 -0.35 -0.10 0.02 -0.04 3.20 2.73 2b2vA1 HIS 127 HD2 -0.42 -0.04 -0.04 -0.04 6.97 6.43 2b2vA1 HIS 127 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2b2vA1 LYS 128 H -0.17 0.48 -0.25 -0.55 8.42 7.92 2b2vA1 LYS 128 HA -0.08 -0.00 0.49 -0.75 4.32 3.98 2b2vA1 LYS 128 HB2 -0.06 0.20 0.12 -0.04 1.87 2.08 2b2vA1 LYS 128 HB3 -0.02 -0.09 0.05 -0.04 1.79 1.70 2b2vA1 LYS 128 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 2b2vA1 LYS 128 HG3 -0.05 0.33 0.12 -0.04 1.46 1.82 2b2vA1 LYS 128 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 2b2vA1 LYS 128 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 2b2vA1 LYS 128 HE2 -0.04 -0.01 0.09 -0.04 2.99 2.99 2b2vA1 LYS 128 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2b2vA1 GLN 129 H -0.19 0.58 -0.23 -0.55 8.47 8.08 2b2vA1 GLN 129 HA 0.03 -0.00 0.40 -0.75 4.36 4.04 2b2vA1 GLN 129 HB2 0.00 0.18 0.07 -0.04 2.15 2.36 2b2vA1 GLN 129 HB3 0.06 -0.13 -0.01 -0.04 2.02 1.89 2b2vA1 GLN 129 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 2b2vA1 GLN 129 HG3 -0.07 0.15 0.09 -0.04 2.39 2.52 2b2vA1 GLN 129 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2b2vA1 GLN 129 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2b2vA1 TYR 130 H -0.19 0.24 -0.20 -0.55 8.29 7.59 2b2vA1 TYR 130 HA -0.06 0.19 0.36 -0.75 4.56 4.29 2b2vA1 TYR 130 HB2 -0.37 0.13 0.02 -0.04 3.06 2.79 2b2vA1 TYR 130 HB3 -0.40 -0.17 0.02 -0.04 2.98 2.39 2b2vA1 TYR 130 HD2 -0.85 0.07 0.03 -0.04 7.15 6.36 2b2vA1 TYR 130 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.63 2b2vA1 GLN 131 H -0.01 0.34 -0.56 -0.55 8.47 7.69 2b2vA1 GLN 131 HA -0.33 -0.08 0.44 -0.75 4.36 3.64 2b2vA1 GLN 131 HB2 0.03 0.28 0.08 -0.04 2.15 2.49 2b2vA1 GLN 131 HB3 0.05 -0.11 0.09 -0.04 2.02 2.01 2b2vA1 GLN 131 HG2 -0.07 -0.10 -0.62 -0.04 2.40 1.56 2b2vA1 GLN 131 HG3 -0.04 0.02 -0.13 -0.04 2.39 2.19 2b2vA1 GLN 131 HE21 -0.03 -0.08 0.04 -0.04 6.97 6.86 2b2vA1 GLN 131 HE22 -0.03 0.43 0.18 -0.04 7.69 8.23 2b2vA1 ILE 132 H 0.19 0.74 -0.32 -0.55 8.25 8.31 2b2vA1 ILE 132 HA 0.36 0.13 1.08 -0.75 4.18 5.00 2b2vA1 ILE 132 HB 0.46 -0.02 0.04 -0.04 1.89 2.34 2b2vA1 ILE 132 HG12 0.14 -0.02 -0.05 -0.04 1.49 1.52 2b2vA1 ILE 132 HG13 0.14 0.01 0.01 -0.04 1.21 1.33 2b2vA1 ILE 132 HG23 0.16 0.02 -0.06 -0.04 0.93 1.01 2b2vA1 ILE 132 HD13 0.12 -0.00 -0.60 -0.04 0.88 0.36 2b2vA1 VAL 133 H -0.96 0.13 0.11 -0.55 8.24 6.98 2b2vA1 VAL 133 HA -0.52 0.11 0.48 -0.75 4.13 3.45 2b2vA1 VAL 133 HB -1.30 -0.01 0.15 -0.04 2.12 0.91 2b2vA1 VAL 133 HG13 -0.53 0.01 -0.32 -0.04 0.97 0.09 2b2vA1 VAL 133 HG23 -1.19 0.00 -0.09 -0.04 0.95 -0.37 2b2vA1 GLY 134 H -0.22 0.48 0.41 -0.55 8.43 8.56 2b2vA1 GLY 134 HA2 -0.06 0.10 0.67 -0.51 4.01 4.21 2b2vA1 GLY 134 HA3 -0.09 -0.01 0.29 -0.51 4.01 3.69 2b2vA1 ARG 135 H -0.33 0.37 0.07 -0.55 8.46 8.02 2b2vA1 ARG 135 HA -0.17 0.06 0.37 -0.75 4.34 3.85 2b2vA1 ARG 135 HB2 -0.10 0.18 -0.11 -0.04 1.90 1.83 2b2vA1 ARG 135 HB3 -0.19 -0.10 -0.02 -0.04 1.80 1.46 2b2vA1 ARG 135 HG2 -0.10 -0.02 -0.43 -0.04 1.67 1.08 2b2vA1 ARG 135 HG3 -0.07 0.05 0.06 -0.04 1.67 1.67 2b2vA1 ARG 135 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2b2vA1 ARG 135 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2b2vA1 ILE 136 H -0.25 0.18 0.06 -0.55 8.25 7.68 2b2vA1 ILE 136 HA -0.42 0.13 0.83 -0.75 4.18 3.97 2b2vA1 ILE 136 HB -0.62 0.02 -0.05 -0.04 1.89 1.20 2b2vA1 ILE 136 HG12 -0.16 0.02 0.06 -0.04 1.49 1.37 2b2vA1 ILE 136 HG13 -0.19 0.11 0.03 -0.04 1.21 1.12 2b2vA1 ILE 136 HG23 -0.43 -0.03 -0.12 -0.04 0.93 0.31 2b2vA1 ILE 136 HD13 -0.09 -0.06 0.16 -0.04 0.88 0.85 2b2vA1 ILE 137 H -0.29 0.61 0.28 -0.55 8.25 8.29 2b2vA1 ILE 137 HA 0.00 0.34 1.18 -0.75 4.18 4.95 2b2vA1 ILE 137 HB 0.07 0.00 0.09 -0.04 1.89 2.02 2b2vA1 ILE 137 HG12 -0.07 0.00 -0.13 -0.04 1.49 1.25 2b2vA1 ILE 137 HG13 0.12 0.00 -0.18 -0.04 1.21 1.12 2b2vA1 ILE 137 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 2b2vA1 ILE 137 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.02 2b2vA1 ALA 138 H -0.27 0.21 0.23 -0.55 8.40 8.03 2b2vA1 ALA 138 HA 0.20 0.18 0.59 -0.75 4.34 4.55 2b2vA1 ALA 138 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.31 2b2vA1 HIS 139 H 0.36 0.23 0.14 -0.55 8.41 8.59 2b2vA1 HIS 139 HA 0.36 0.16 0.80 -0.75 4.63 5.20 2b2vA1 HIS 139 HB2 -0.20 -0.02 0.21 -0.04 3.26 3.21 2b2vA1 HIS 139 HB3 0.07 -0.03 -0.09 -0.04 3.20 3.11 2b2vA1 HIS 139 HD2 0.14 0.09 -0.03 -0.04 6.97 7.12 2b2vA1 HIS 139 HE1 0.23 0.04 -0.06 -0.04 7.75 7.91 2b2vA1 SER 140 H 0.12 0.23 0.29 -0.55 8.46 8.56 2b2vA1 SER 140 HA -0.20 0.10 0.58 -0.75 4.49 4.22 2b2vA1 SER 140 HB2 -0.36 0.01 0.09 -0.04 3.95 3.65 2b2vA1 SER 140 HB3 -0.07 -0.42 0.35 -0.04 3.93 3.75 2b2vA1 ASN 141 H -0.16 0.11 0.22 -0.55 8.53 8.15 2b2vA1 ASN 141 HA -0.06 0.16 0.61 -0.75 4.76 4.72 2b2vA1 ASN 141 HB2 -0.08 0.04 0.12 -0.04 2.88 2.92 2b2vA1 ASN 141 HB3 -0.09 -0.05 0.14 -0.04 2.79 2.75 2b2vA1 ASN 141 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2b2vA1 ASN 141 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 2b2vA1 GLN 142 H -0.10 -0.05 -0.07 -0.55 8.47 7.71 2b2vA1 GLN 142 HA -0.03 0.19 0.82 -0.75 4.36 4.59 2b2vA1 GLN 142 HB2 -0.07 0.02 0.04 -0.04 2.15 2.10 2b2vA1 GLN 142 HB3 -0.10 -0.09 0.06 -0.04 2.02 1.85 2b2vA1 GLN 142 HG2 -0.06 -0.07 -0.15 -0.04 2.40 2.09 2b2vA1 GLN 142 HG3 -0.03 0.13 -0.10 -0.04 2.39 2.35 2b2vA1 GLN 142 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 2b2vA1 GLN 142 HE22 -0.06 -0.04 -0.02 -0.04 7.69 7.53 2b2vA1 LYS 143 H -0.01 0.19 0.13 -0.55 8.42 8.18 2b2vA1 LYS 143 HA 0.02 0.18 0.86 -0.75 4.32 4.62 2b2vA1 LYS 143 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 2b2vA1 LYS 143 HB3 0.03 -0.11 -0.33 -0.04 1.79 1.34 2b2vA1 LYS 143 HG2 0.07 -0.01 -0.36 -0.04 1.46 1.12 2b2vA1 LYS 143 HG3 0.04 -0.02 -0.68 -0.04 1.46 0.77 2b2vA1 LYS 143 HD2 0.02 0.07 -0.13 -0.04 1.69 1.60 2b2vA1 LYS 143 HD3 0.07 0.01 -0.11 -0.04 1.68 1.60 2b2vA1 LYS 143 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 2b2vA1 LYS 143 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 2b2vA1 SER 144 H 0.07 0.78 0.23 -0.55 8.46 9.00 2b2vA1 SER 144 HA 0.03 0.11 0.45 -0.75 4.49 4.32 2b2vA1 SER 144 HB2 0.08 -0.03 0.23 -0.04 3.95 4.18 2b2vA1 SER 144 HB3 0.11 0.11 0.20 -0.04 3.93 4.30 2b2vA1 ALA 145 H 0.04 0.13 0.20 -0.55 8.40 8.22 2b2vA1 ALA 145 HA 0.01 0.21 0.56 -0.75 4.34 4.37 2b2vA1 ALA 145 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2b2vA1 ALA 146 H 0.07 -0.03 -0.07 -0.55 8.40 7.82 2b2vA1 ALA 146 HA 0.02 0.17 0.46 -0.75 4.34 4.24 2b2vA1 ALA 146 HB3 0.15 -0.01 0.05 -0.04 1.41 1.55 2b2vA1 GLY 147 H 0.03 0.05 -0.86 -0.55 8.43 7.10 2b2vA1 GLY 147 HA2 -0.01 0.13 0.10 -0.51 4.01 3.72 2b2vA1 GLY 147 HA3 -0.08 0.17 0.45 -0.51 4.01 4.04 2b2vA1 TYR 148 H 0.14 -0.12 -0.14 -0.55 8.29 7.62 2b2vA1 TYR 148 HA 0.08 0.31 0.83 -0.75 4.56 5.03 2b2vA1 TYR 148 HB2 0.06 -0.18 0.09 -0.04 3.06 2.99 2b2vA1 TYR 148 HB3 0.10 0.04 -0.02 -0.04 2.98 3.05 2b2vA1 TYR 148 HD2 0.13 -0.02 -0.08 -0.04 7.15 7.14 2b2vA1 TYR 148 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 2b2vA1 PRO 149 HA 0.03 0.24 0.82 -0.51 4.44 5.02 2b2vA1 PRO 149 HB2 -0.03 -0.09 0.18 -0.04 2.28 2.30 2b2vA1 PRO 149 HB3 0.16 0.23 0.13 -0.04 2.02 2.50 2b2vA1 PRO 149 HG2 -0.32 -0.04 -0.01 -0.04 2.03 1.61 2b2vA1 PRO 149 HG3 0.20 0.10 0.04 -0.04 2.03 2.33 2b2vA1 PRO 149 HD2 0.27 0.05 0.26 -0.04 3.68 4.22 2b2vA1 PRO 149 HD3 0.11 0.29 0.09 -0.04 3.65 4.10 2b2vA1 ASP 150 H -0.04 0.15 0.26 -0.55 8.40 8.22 2b2vA1 ASP 150 HA 0.06 0.06 0.97 -0.75 4.63 4.97 2b2vA1 ASP 150 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 2b2vA1 ASP 150 HB3 0.28 0.09 -0.10 -0.04 2.70 2.93 2b2vA1 TYR 151 H 0.29 0.62 0.27 -0.55 8.29 8.92 2b2vA1 TYR 151 HA 0.16 0.32 1.29 -0.75 4.56 5.58 2b2vA1 TYR 151 HB2 -0.08 -0.07 0.04 -0.04 3.06 2.92 2b2vA1 TYR 151 HB3 -0.25 0.06 -0.05 -0.04 2.98 2.70 2b2vA1 TYR 151 HD2 -0.13 0.03 -0.09 -0.04 7.15 6.91 2b2vA1 TYR 151 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2b2vA1 TYR 152 H -0.55 0.59 0.25 -0.55 8.29 8.03 2b2vA1 TYR 152 HA -1.14 0.15 0.69 -0.75 4.56 3.51 2b2vA1 TYR 152 HB2 -1.69 0.03 0.06 -0.04 3.06 1.41 2b2vA1 TYR 152 HB3 -0.65 -0.17 0.14 -0.04 2.98 2.26 2b2vA1 TYR 152 HD2 -1.51 -0.05 -0.20 -0.04 7.15 5.35 2b2vA1 TYR 152 HE2 -0.17 0.01 -0.14 -0.04 6.85 6.51 2b2vA1 CYS 153 H -0.79 0.75 0.42 -0.55 8.50 8.34 2b2vA1 CYS 153 HA -0.68 0.12 0.93 -0.75 4.58 4.20 2b2vA1 CYS 153 HB2 -1.08 0.01 0.14 -0.04 2.97 1.99 2b2vA1 CYS 153 HB3 -1.56 -0.00 -0.09 -0.04 2.97 1.28 2b2vA1 LYS 154 H -0.63 1.03 0.45 -0.55 8.42 8.72 2b2vA1 LYS 154 HA -0.63 0.12 0.94 -0.75 4.32 4.00 2b2vA1 LYS 154 HB2 -0.50 0.00 0.10 -0.04 1.87 1.43 2b2vA1 LYS 154 HB3 -0.43 -0.10 0.16 -0.04 1.79 1.38 2b2vA1 LYS 154 HG2 -0.89 -0.01 0.04 -0.04 1.46 0.55 2b2vA1 LYS 154 HG3 -1.41 -0.04 -0.02 -0.04 1.46 -0.05 2b2vA1 LYS 154 HD2 -0.34 -0.12 -0.24 -0.04 1.69 0.95 2b2vA1 LYS 154 HD3 -0.33 0.19 -0.19 -0.04 1.68 1.30 2b2vA1 LYS 154 HE2 -0.47 -0.04 -0.05 -0.04 2.99 2.39 2b2vA1 LYS 154 HE3 -0.41 -0.09 -0.07 -0.04 2.99 2.38 2b2vA1 TRP 155 H -0.24 0.23 0.03 -0.55 7.97 7.45 2b2vA1 TRP 155 HA -0.19 0.07 0.50 -0.75 4.62 4.25 2b2vA1 TRP 155 HB2 -0.15 -0.05 0.02 -0.04 3.23 3.01 2b2vA1 TRP 155 HB3 -0.07 0.26 0.00 -0.04 3.23 3.38 2b2vA1 TRP 155 HD1 -0.17 0.21 -0.04 -0.04 7.22 7.18 2b2vA1 TRP 155 HE1 -0.14 -0.03 -0.01 -0.04 10.20 9.98 2b2vA1 TRP 155 HE3 -0.16 0.20 -0.70 -0.04 7.59 6.89 2b2vA1 TRP 155 HZ2 -0.11 -0.06 -0.07 -0.04 7.44 7.16 2b2vA1 TRP 155 HZ3 -0.30 0.06 -0.29 -0.04 7.13 6.56 2b2vA1 TRP 155 HH2 -0.15 -0.05 -0.07 -0.04 7.19 6.88 2b2vA1 GLN 156 H 0.19 0.88 0.38 -0.55 8.47 9.37 2b2vA1 GLN 156 HA 0.04 -0.06 0.42 -0.75 4.36 4.00 2b2vA1 GLN 156 HB2 0.12 0.25 0.17 -0.04 2.15 2.65 2b2vA1 GLN 156 HB3 0.07 -0.06 0.01 -0.04 2.02 2.00 2b2vA1 GLN 156 HG2 0.03 -0.08 0.01 -0.04 2.40 2.32 2b2vA1 GLN 156 HG3 0.07 -0.01 -0.07 -0.04 2.39 2.34 2b2vA1 GLN 156 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2b2vA1 GLN 156 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 2b2vA1 GLY 157 H 0.05 0.13 0.18 -0.55 8.43 8.25 2b2vA1 GLY 157 HA2 0.09 -0.03 0.28 -0.51 4.01 3.84 2b2vA1 GLY 157 HA3 0.23 0.15 0.43 -0.51 4.01 4.32 2b2vA1 LEU 158 H 0.03 0.45 -0.17 -0.55 8.37 8.13 2b2vA1 LEU 158 HA -0.06 0.20 1.01 -0.75 4.35 4.74 2b2vA1 LEU 158 HB2 -0.01 0.00 -0.06 -0.04 1.64 1.54 2b2vA1 LEU 158 HB3 -0.11 -0.01 -0.01 -0.04 1.64 1.47 2b2vA1 LEU 158 HG -0.36 0.02 -0.42 -0.04 1.64 0.84 2b2vA1 LEU 158 HD13 -0.38 -0.01 -0.05 -0.04 0.93 0.44 2b2vA1 LEU 158 HD23 -0.78 0.04 -0.08 -0.04 0.89 0.03 2b2vA1 PRO 159 HA 0.10 0.09 0.36 -0.51 4.44 4.49 2b2vA1 PRO 159 HB2 0.07 -0.15 0.04 -0.04 2.28 2.19 2b2vA1 PRO 159 HB3 0.05 0.09 0.13 -0.04 2.02 2.26 2b2vA1 PRO 159 HG2 0.01 -0.01 0.02 -0.04 2.03 2.00 2b2vA1 PRO 159 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2b2vA1 PRO 159 HD2 -0.06 0.14 0.24 -0.04 3.68 3.96 2b2vA1 PRO 159 HD3 -0.01 0.20 0.19 -0.04 3.65 4.00 2b2vA1 TYR 160 H 0.35 0.18 0.18 -0.55 8.29 8.45 2b2vA1 TYR 160 HA -0.05 0.15 0.36 -0.75 4.56 4.26 2b2vA1 TYR 160 HB2 -0.00 -0.01 0.13 -0.04 3.06 3.14 2b2vA1 TYR 160 HB3 0.00 0.05 0.08 -0.04 2.98 3.07 2b2vA1 TYR 160 HD2 -0.02 -0.05 0.05 -0.04 7.15 7.10 2b2vA1 TYR 160 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2b2vA1 SER 161 H 0.10 0.03 -0.39 -0.55 8.46 7.66 2b2vA1 SER 161 HA 0.09 0.11 0.49 -0.75 4.49 4.43 2b2vA1 SER 161 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 2b2vA1 SER 161 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 2b2vA1 GLU 162 H 0.02 0.42 -0.48 -0.55 8.60 8.02 2b2vA1 GLU 162 HA 0.03 0.15 0.75 -0.75 4.29 4.47 2b2vA1 GLU 162 HB2 0.02 0.14 -0.08 -0.04 2.09 2.13 2b2vA1 GLU 162 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 2b2vA1 GLU 162 HG2 0.00 -0.14 -0.14 -0.04 2.34 2.02 2b2vA1 GLU 162 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2b2vA1 CYS 163 H -0.06 0.31 -0.27 -0.55 8.50 7.93 2b2vA1 CYS 163 HA -0.34 0.16 0.65 -0.75 4.58 4.29 2b2vA1 CYS 163 HB2 -0.38 0.03 0.05 -0.04 2.97 2.63 2b2vA1 CYS 163 HB3 -1.21 -0.07 0.00 -0.04 2.97 1.65 2b2vA1 SER 164 H -0.60 0.32 0.38 -0.55 8.46 8.01 2b2vA1 SER 164 HA -0.08 0.12 0.53 -0.75 4.49 4.30 2b2vA1 SER 164 HB2 0.14 -0.04 0.09 -0.04 3.95 4.09 2b2vA1 SER 164 HB3 0.12 0.22 -0.27 -0.04 3.93 3.95 2b2vA1 TRP 165 H 0.30 0.20 0.14 -0.55 7.97 8.06 2b2vA1 TRP 165 HA 0.11 0.22 0.57 -0.75 4.62 4.76 2b2vA1 TRP 165 HB2 0.05 0.01 0.13 -0.04 3.23 3.38 2b2vA1 TRP 165 HB3 0.05 -0.03 -0.14 -0.04 3.23 3.06 2b2vA1 TRP 165 HD1 0.16 0.03 -0.03 -0.04 7.22 7.34 2b2vA1 TRP 165 HE1 -0.20 0.04 -0.09 -0.04 10.20 9.92 2b2vA1 TRP 165 HE3 0.03 -0.05 -0.59 -0.04 7.59 6.95 2b2vA1 TRP 165 HZ2 -0.27 0.04 -0.12 -0.04 7.44 7.06 2b2vA1 TRP 165 HZ3 -0.04 0.15 -0.25 -0.04 7.13 6.95 2b2vA1 TRP 165 HH2 -0.09 0.10 -0.35 -0.04 7.19 6.82 2b2vA1 GLU 166 H 0.15 0.84 0.43 -0.55 8.60 9.48 2b2vA1 GLU 166 HA 0.21 0.17 1.03 -0.75 4.29 4.95 2b2vA1 GLU 166 HB2 0.06 0.04 0.13 -0.04 2.09 2.29 2b2vA1 GLU 166 HB3 0.16 -0.03 0.08 -0.04 1.99 2.15 2b2vA1 GLU 166 HG2 0.20 0.06 -0.32 -0.04 2.34 2.24 2b2vA1 GLU 166 HG3 0.45 0.01 -0.05 -0.04 2.34 2.70 2b2vA1 ASP 167 H 0.14 0.17 0.17 -0.55 8.40 8.33 2b2vA1 ASP 167 HA 0.09 0.07 0.54 -0.75 4.63 4.59 2b2vA1 ASP 167 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 2b2vA1 ASP 167 HB3 0.05 -0.01 0.19 -0.04 2.70 2.89 2b2vA1 GLY 168 H 0.09 0.18 0.18 -0.55 8.43 8.34 2b2vA1 GLY 168 HA2 0.34 0.03 0.39 -0.51 4.01 4.27 2b2vA1 GLY 168 HA3 0.18 0.40 0.41 -0.51 4.01 4.49 2b2vA1 ALA 169 H -0.13 0.05 -0.12 -0.55 8.40 7.66 2b2vA1 ALA 169 HA -1.17 0.13 0.47 -0.75 4.34 3.03 2b2vA1 ALA 169 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 2b2vA1 LEU 170 H -0.06 0.00 -0.30 -0.55 8.37 7.47 2b2vA1 LEU 170 HA -0.06 0.08 0.32 -0.75 4.35 3.94 2b2vA1 LEU 170 HB2 -0.05 -0.09 0.11 -0.04 1.64 1.57 2b2vA1 LEU 170 HB3 -0.00 0.08 0.16 -0.04 1.64 1.84 2b2vA1 LEU 170 HG -0.28 -0.03 0.02 -0.04 1.64 1.32 2b2vA1 LEU 170 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.58 2b2vA1 LEU 170 HD23 -0.70 0.01 0.00 -0.04 0.89 0.16 2b2vA1 ILE 171 H 0.06 0.40 -0.09 -0.55 8.25 8.07 2b2vA1 ILE 171 HA 0.28 0.04 0.36 -0.75 4.18 4.11 2b2vA1 ILE 171 HB 0.11 0.11 0.03 -0.04 1.89 2.10 2b2vA1 ILE 171 HG12 0.12 0.24 -0.05 -0.04 1.49 1.76 2b2vA1 ILE 171 HG13 0.09 -0.00 -0.07 -0.04 1.21 1.18 2b2vA1 ILE 171 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 2b2vA1 ILE 171 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 2b2vA1 SER 172 H -0.01 0.51 -0.18 -0.55 8.46 8.23 2b2vA1 SER 172 HA 0.06 -0.10 0.28 -0.75 4.49 3.98 2b2vA1 SER 172 HB2 0.17 -0.03 0.07 -0.04 3.95 4.11 2b2vA1 SER 172 HB3 0.06 0.14 0.15 -0.04 3.93 4.23 2b2vA1 LYS 173 H -0.03 0.49 -0.28 -0.55 8.42 8.04 2b2vA1 LYS 173 HA 0.00 0.01 0.45 -0.75 4.32 4.03 2b2vA1 LYS 173 HB2 0.01 0.24 0.13 -0.04 1.87 2.20 2b2vA1 LYS 173 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 2b2vA1 LYS 173 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2b2vA1 LYS 173 HG3 -0.03 0.17 0.07 -0.04 1.46 1.63 2b2vA1 LYS 173 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2b2vA1 LYS 173 HD3 0.04 0.00 0.00 -0.04 1.68 1.69 2b2vA1 LYS 173 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 2b2vA1 LYS 173 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.78 2b2vA1 LYS 174 H -0.04 0.51 -0.25 -0.55 8.42 8.08 2b2vA1 LYS 174 HA -0.22 0.23 1.05 -0.75 4.32 4.63 2b2vA1 LYS 174 HB2 -0.21 0.02 -0.11 -0.04 1.87 1.53 2b2vA1 LYS 174 HB3 -0.43 0.00 0.06 -0.04 1.79 1.39 2b2vA1 LYS 174 HG2 -2.18 -0.05 -0.06 -0.04 1.46 -0.86 2b2vA1 LYS 174 HG3 -0.65 -0.01 0.18 -0.04 1.46 0.94 2b2vA1 LYS 174 HD2 -0.18 0.02 0.03 -0.04 1.69 1.52 2b2vA1 LYS 174 HD3 -0.13 -0.02 -0.02 -0.04 1.68 1.46 2b2vA1 LYS 174 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2b2vA1 LYS 174 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.81 2b2vA1 PHE 175 H 0.02 0.53 0.22 -0.55 8.34 8.56 2b2vA1 PHE 175 HA -0.02 0.20 0.91 -0.75 4.62 4.96 2b2vA1 PHE 175 HB2 -0.07 0.03 0.01 -0.04 3.15 3.07 2b2vA1 PHE 175 HB3 -0.09 -0.08 0.15 -0.04 3.06 3.01 2b2vA1 PHE 175 HD2 0.01 0.02 0.06 -0.04 7.28 7.32 2b2vA1 PHE 175 HE2 0.11 0.05 0.03 -0.04 7.38 7.53 2b2vA1 PHE 175 HZ 0.15 0.16 0.10 -0.04 7.32 7.69 2b2vA1 GLN 176 H 0.02 0.38 -0.02 -0.55 8.47 8.31 2b2vA1 GLN 176 HA 0.06 0.02 0.45 -0.75 4.36 4.13 2b2vA1 GLN 176 HB2 0.04 0.35 0.19 -0.04 2.15 2.70 2b2vA1 GLN 176 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 2b2vA1 GLN 176 HG2 0.06 0.06 0.01 -0.04 2.40 2.50 2b2vA1 GLN 176 HG3 0.06 -0.05 -0.06 -0.04 2.39 2.30 2b2vA1 GLN 176 HE21 0.14 0.03 0.03 -0.04 6.97 7.13 2b2vA1 GLN 176 HE22 0.09 -0.06 0.08 -0.04 7.69 7.76 2b2vA1 ALA 177 H 0.04 0.16 -0.41 -0.55 8.40 7.64 2b2vA1 ALA 177 HA 0.04 0.08 0.37 -0.75 4.34 4.07 2b2vA1 ALA 177 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2b2vA1 CYS 178 H 0.07 0.20 -0.10 -0.55 8.50 8.12 2b2vA1 CYS 178 HA -0.01 0.09 0.45 -0.75 4.58 4.36 2b2vA1 CYS 178 HB2 -0.00 0.15 0.15 -0.04 2.97 3.22 2b2vA1 CYS 178 HB3 -0.15 -0.15 -0.07 -0.04 2.97 2.56 2b2vA1 ILE 179 H -0.01 0.36 -0.40 -0.55 8.25 7.65 2b2vA1 ILE 179 HA -0.17 0.02 0.40 -0.75 4.18 3.68 2b2vA1 ILE 179 HB 0.04 0.11 0.21 -0.04 1.89 2.22 2b2vA1 ILE 179 HG12 -0.77 -0.02 -0.08 -0.04 1.49 0.59 2b2vA1 ILE 179 HG13 -0.20 0.07 -0.14 -0.04 1.21 0.90 2b2vA1 ILE 179 HG23 0.26 -0.00 -0.13 -0.04 0.93 1.01 2b2vA1 ILE 179 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 2b2vA1 ASP 180 H 0.09 0.87 0.17 -0.55 8.40 8.98 2b2vA1 ASP 180 HA 0.19 -0.01 0.36 -0.75 4.63 4.42 2b2vA1 ASP 180 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 2b2vA1 ASP 180 HB3 0.06 -0.03 0.06 -0.04 2.70 2.75 2b2vA1 GLU 181 H 0.06 0.35 -0.68 -0.55 8.60 7.78 2b2vA1 GLU 181 HA 0.04 0.01 0.36 -0.75 4.29 3.95 2b2vA1 GLU 181 HB2 0.02 0.07 0.17 -0.04 2.09 2.32 2b2vA1 GLU 181 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 2b2vA1 GLU 181 HG2 0.02 -0.05 0.00 -0.04 2.34 2.28 2b2vA1 GLU 181 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 2b2vA1 TYR 182 H 0.09 0.47 -0.03 -0.55 8.29 8.27 2b2vA1 TYR 182 HA -0.10 0.04 0.48 -0.75 4.56 4.22 2b2vA1 TYR 182 HB2 -0.19 0.03 0.13 -0.04 3.06 2.99 2b2vA1 TYR 182 HB3 -0.29 0.08 0.24 -0.04 2.98 2.97 2b2vA1 TYR 182 HD2 -0.69 0.06 -0.11 -0.04 7.15 6.36 2b2vA1 TYR 182 HE2 -0.48 0.05 -0.26 -0.04 6.85 6.11 2b2vA1 PHE 183 H -0.07 0.35 -0.05 -0.55 8.34 8.03 2b2vA1 PHE 183 HA -0.31 0.23 0.50 -0.75 4.62 4.29 2b2vA1 PHE 183 HB2 -0.00 0.06 0.04 -0.04 3.15 3.20 2b2vA1 PHE 183 HB3 -0.05 -0.04 -0.02 -0.04 3.06 2.92 2b2vA1 PHE 183 HD2 -0.01 0.09 -0.07 -0.04 7.28 7.25 2b2vA1 PHE 183 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.24 2b2vA1 PHE 183 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 2b2vA1 SER 184 H 0.08 0.39 -0.38 -0.55 8.46 8.01 2b2vA1 SER 184 HA 0.04 0.00 0.43 -0.75 4.49 4.21 2b2vA1 SER 184 HB2 0.03 0.12 0.21 -0.04 3.95 4.27 2b2vA1 SER 184 HB3 0.02 -0.09 0.01 -0.04 3.93 3.83 2b2vA1 ARG 185 H -0.03 0.58 -0.06 -0.55 8.46 8.40 2b2vA1 ARG 185 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 2b2vA1 ARG 185 HB2 -0.06 0.11 0.08 -0.04 1.90 1.99 2b2vA1 ARG 185 HB3 -0.02 -0.10 0.17 -0.04 1.80 1.81 2b2vA1 ARG 185 HG2 -0.00 -0.10 0.06 -0.04 1.67 1.59 2b2vA1 ARG 185 HG3 -0.01 0.45 0.18 -0.04 1.67 2.26 2b2vA1 ARG 185 HD2 0.00 -0.06 0.04 -0.04 3.22 3.17 2b2vA1 ARG 185 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 2b2vA1 LYS 186 H -0.04 0.22 -1.58 -0.55 8.42 6.47 2b2vA1 LYS 186 HA -0.01 0.13 0.17 -0.75 4.32 3.86