============================================================================= 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 1 1.000 27.041 58.307 58.212 -99.200 -91.000 TYR 24 0.840 16.737 66.546 44.095 -99.200 -91.000 TYR 26 0.840 13.389 72.686 39.927 -99.200 -91.000 PHE 42 1.000 9.324 64.474 67.561 -99.200 -91.000 HIS 45 0.900 -1.440 58.262 67.026 -99.200 -91.000 PHE 47 1.000 -1.844 61.355 63.850 -99.200 -91.000 TYR 48 0.840 6.546 63.164 61.847 -99.200 -91.000 HIS 49 0.900 6.956 56.087 64.287 -99.200 -91.000 HIS 59 0.900 33.866 67.443 59.440 -99.200 -91.000 TRP 60 1.040 27.034 71.583 63.492 -99.200 -91.000 TRP6 60 1.020 26.522 73.260 65.085 -99.200 -91.000 HIS 65 0.900 20.691 74.848 60.219 -99.200 -91.000 PHE 70 1.000 13.487 64.435 55.880 -99.200 -91.000 TYR 72 0.840 9.964 54.912 60.272 -99.200 -91.000 TYR 73 0.840 3.091 56.961 56.298 -99.200 -91.000 PHE 74 1.000 6.049 50.877 61.855 -99.200 -91.000 TYR 76 0.840 -2.719 45.007 58.999 -99.200 -91.000 TRP 79 1.040 -5.656 40.658 50.105 -99.200 -91.000 TRP6 79 1.020 -5.331 41.049 47.811 -99.200 -91.000 TYR 85 0.840 4.356 54.551 51.505 -99.200 -91.000 PHE 89 1.000 16.749 57.421 52.049 -99.200 -91.000 PHE 90 1.000 17.125 66.656 50.560 -99.200 -91.000 TYR 94 0.840 26.827 67.866 54.957 -99.200 -91.000 PHE 97 1.000 30.590 62.953 52.052 -99.200 -91.000 HIS 118 0.900 4.764 47.822 49.900 -99.200 -91.000 PHE 119 1.000 11.502 52.027 48.519 -99.200 -91.000 TRP 124 1.040 12.458 62.685 37.617 -99.200 -91.000 TRP6 124 1.020 14.325 63.100 38.998 -99.200 -91.000 PHE 131 1.000 20.516 54.353 48.217 -99.200 -91.000 TYR 132 0.840 14.991 53.712 47.352 -99.200 -91.000 TRP 146 1.040 -6.064 48.347 41.818 -99.200 -91.000 TRP6 146 1.020 -7.920 47.925 43.223 -99.200 -91.000 PHE 149 1.000 -11.087 57.787 42.156 -99.200 -91.000 TYR 155 0.840 -16.569 68.179 48.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3vA1 PHE 4 HA 0.09 0.01 0.28 -0.75 4.62 4.25 2b3vA1 PHE 4 HB2 0.07 -0.01 -0.09 -0.04 3.15 3.08 2b3vA1 PHE 4 HB3 0.10 -0.03 -0.02 -0.04 3.06 3.07 2b3vA1 PHE 4 HD2 0.09 0.02 -0.28 -0.04 7.28 7.07 2b3vA1 PHE 4 HE2 0.08 0.08 -0.16 -0.04 7.38 7.34 2b3vA1 PHE 4 HZ 0.07 0.12 -0.32 -0.04 7.32 7.14 2b3vA1 VAL 5 H 0.27 0.65 0.28 -0.55 8.24 8.88 2b3vA1 VAL 5 HA 0.07 0.18 0.94 -0.75 4.13 4.57 2b3vA1 VAL 5 HB 0.12 -0.01 0.08 -0.04 2.12 2.27 2b3vA1 VAL 5 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 2b3vA1 VAL 5 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 2b3vA1 ILE 6 H 0.13 0.24 0.14 -0.55 8.25 8.21 2b3vA1 ILE 6 HA 0.15 0.27 0.98 -0.75 4.18 4.83 2b3vA1 ILE 6 HB 0.13 0.01 0.09 -0.04 1.89 2.09 2b3vA1 ILE 6 HG12 0.43 0.01 -0.19 -0.04 1.49 1.70 2b3vA1 ILE 6 HG13 0.24 -0.04 -0.25 -0.04 1.21 1.12 2b3vA1 ILE 6 HG23 0.10 0.00 -0.21 -0.04 0.93 0.78 2b3vA1 ILE 6 HD13 0.16 0.01 -0.21 -0.04 0.88 0.80 2b3vA1 ARG 7 H 0.11 0.56 0.31 -0.55 8.46 8.89 2b3vA1 ARG 7 HA 0.08 0.20 0.84 -0.75 4.34 4.70 2b3vA1 ARG 7 HB2 0.07 0.07 0.10 -0.04 1.90 2.11 2b3vA1 ARG 7 HB3 0.08 -0.03 -0.23 -0.04 1.80 1.57 2b3vA1 ARG 7 HG2 0.09 -0.04 -0.11 -0.04 1.67 1.57 2b3vA1 ARG 7 HG3 0.09 0.10 -0.29 -0.04 1.67 1.52 2b3vA1 ARG 7 HD2 0.06 0.06 -0.07 -0.04 3.22 3.23 2b3vA1 ARG 7 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.12 2b3vA1 PRO 8 HA 0.15 0.16 0.73 -0.51 4.44 4.97 2b3vA1 PRO 8 HB2 0.11 0.03 0.08 -0.04 2.28 2.46 2b3vA1 PRO 8 HB3 0.13 0.06 0.17 -0.04 2.02 2.35 2b3vA1 PRO 8 HG2 0.08 0.03 0.10 -0.04 2.03 2.20 2b3vA1 PRO 8 HG3 0.09 0.06 0.08 -0.04 2.03 2.21 2b3vA1 PRO 8 HD2 0.08 0.07 0.23 -0.04 3.68 4.01 2b3vA1 PRO 8 HD3 0.08 0.13 0.23 -0.04 3.65 4.04 2b3vA1 ALA 9 H 0.20 0.59 0.31 -0.55 8.40 8.95 2b3vA1 ALA 9 HA 0.13 0.00 0.44 -0.75 4.34 4.16 2b3vA1 ALA 9 HB3 0.29 -0.02 -0.03 -0.04 1.41 1.61 2b3vA1 THR 10 H -0.01 0.04 0.18 -0.55 8.28 7.95 2b3vA1 THR 10 HA 0.01 0.34 0.84 -0.75 4.39 4.83 2b3vA1 THR 10 HB -0.09 -0.00 0.15 -0.04 4.32 4.33 2b3vA1 THR 10 HG23 0.02 0.06 -0.10 -0.04 1.22 1.16 2b3vA1 ALA 11 H -0.47 0.27 0.14 -0.55 8.40 7.79 2b3vA1 ALA 11 HA -1.62 0.11 0.34 -0.75 4.34 2.42 2b3vA1 ALA 11 HB3 -0.26 0.04 0.11 -0.04 1.41 1.26 2b3vA1 ALA 12 H -0.22 0.08 -0.37 -0.55 8.40 7.33 2b3vA1 ALA 12 HA -0.12 0.10 0.38 -0.75 4.34 3.95 2b3vA1 ALA 12 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 2b3vA1 ASP 13 H -0.17 0.48 -0.29 -0.55 8.40 7.86 2b3vA1 ASP 13 HA -0.08 0.11 0.57 -0.75 4.63 4.47 2b3vA1 ASP 13 HB2 0.01 0.13 0.02 -0.04 2.71 2.82 2b3vA1 ASP 13 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.71 2b3vA1 CYS 14 H -0.12 0.48 -0.35 -0.55 8.50 7.96 2b3vA1 CYS 14 HA 0.06 0.04 0.26 -0.75 4.58 4.19 2b3vA1 CYS 14 HB2 -0.03 0.07 0.09 -0.04 2.97 3.06 2b3vA1 CYS 14 HB3 0.04 -0.04 0.00 -0.04 2.97 2.93 2b3vA1 SER 15 H -0.07 0.24 -0.28 -0.55 8.46 7.81 2b3vA1 SER 15 HA -0.08 0.02 0.40 -0.75 4.49 4.07 2b3vA1 SER 15 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 2b3vA1 SER 15 HB3 -0.10 0.02 0.08 -0.04 3.93 3.89 2b3vA1 ASP 16 H -0.13 0.16 -0.18 -0.55 8.40 7.70 2b3vA1 ASP 16 HA -0.26 0.04 0.43 -0.75 4.63 4.09 2b3vA1 ASP 16 HB2 -0.12 0.14 0.14 -0.04 2.71 2.83 2b3vA1 ASP 16 HB3 -0.17 0.00 0.03 -0.04 2.70 2.52 2b3vA1 ILE 17 H -0.11 0.48 -0.21 -0.55 8.25 7.86 2b3vA1 ILE 17 HA -0.41 0.04 0.31 -0.75 4.18 3.36 2b3vA1 ILE 17 HB -0.03 0.05 0.06 -0.04 1.89 1.92 2b3vA1 ILE 17 HG12 0.04 0.02 -0.10 -0.04 1.49 1.41 2b3vA1 ILE 17 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.07 2b3vA1 ILE 17 HG23 -0.15 0.00 -0.18 -0.04 0.93 0.56 2b3vA1 ILE 17 HD13 0.27 -0.01 -0.21 -0.04 0.88 0.89 2b3vA1 LEU 18 H -0.13 0.63 -0.10 -0.55 8.37 8.23 2b3vA1 LEU 18 HA -0.15 0.02 0.32 -0.75 4.35 3.79 2b3vA1 LEU 18 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.49 2b3vA1 LEU 18 HB3 -0.10 0.09 0.11 -0.04 1.64 1.70 2b3vA1 LEU 18 HG -0.08 0.02 -0.19 -0.04 1.64 1.35 2b3vA1 LEU 18 HD13 -0.07 0.02 -0.13 -0.04 0.93 0.71 2b3vA1 LEU 18 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 2b3vA1 ARG 19 H -0.19 0.52 -0.21 -0.55 8.46 8.02 2b3vA1 ARG 19 HA -0.14 0.02 0.40 -0.75 4.34 3.87 2b3vA1 ARG 19 HB2 -0.21 0.00 0.09 -0.04 1.90 1.74 2b3vA1 ARG 19 HB3 -0.26 0.10 0.15 -0.04 1.80 1.75 2b3vA1 ARG 19 HG2 -0.14 -0.00 -0.23 -0.04 1.67 1.26 2b3vA1 ARG 19 HG3 -0.12 -0.03 0.01 -0.04 1.67 1.50 2b3vA1 ARG 19 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.98 2b3vA1 ARG 19 HD3 -0.36 -0.01 -0.03 -0.04 3.22 2.78 2b3vA1 LEU 20 H -0.31 0.63 -0.17 -0.55 8.37 7.97 2b3vA1 LEU 20 HA -0.16 0.01 0.38 -0.75 4.35 3.82 2b3vA1 LEU 20 HB2 -0.46 0.23 0.09 -0.04 1.64 1.46 2b3vA1 LEU 20 HB3 -1.02 0.00 -0.12 -0.04 1.64 0.46 2b3vA1 LEU 20 HG 0.37 -0.02 -0.17 -0.04 1.64 1.78 2b3vA1 LEU 20 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 2b3vA1 LEU 20 HD23 -0.06 -0.02 -0.33 -0.04 0.89 0.44 2b3vA1 ILE 21 H -0.39 0.62 -0.20 -0.55 8.25 7.74 2b3vA1 ILE 21 HA -0.05 0.01 0.40 -0.75 4.18 3.79 2b3vA1 ILE 21 HB -0.16 0.12 0.12 -0.04 1.89 1.94 2b3vA1 ILE 21 HG12 0.10 -0.04 -0.04 -0.04 1.49 1.46 2b3vA1 ILE 21 HG13 -0.38 0.15 -0.02 -0.04 1.21 0.92 2b3vA1 ILE 21 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2b3vA1 ILE 21 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.54 2b3vA1 LYS 22 H -0.17 0.52 -0.26 -0.55 8.42 7.95 2b3vA1 LYS 22 HA -0.09 0.04 0.56 -0.75 4.32 4.07 2b3vA1 LYS 22 HB2 -0.11 0.13 0.16 -0.04 1.87 2.02 2b3vA1 LYS 22 HB3 -0.07 -0.06 0.06 -0.04 1.79 1.68 2b3vA1 LYS 22 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 2b3vA1 LYS 22 HG3 -0.09 0.22 0.05 -0.04 1.46 1.60 2b3vA1 LYS 22 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.49 2b3vA1 LYS 22 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 2b3vA1 LYS 22 HE2 -0.04 0.09 -0.02 -0.04 2.99 2.98 2b3vA1 LYS 22 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.78 2b3vA1 GLU 23 H -0.22 0.37 -0.21 -0.55 8.60 8.00 2b3vA1 GLU 23 HA -0.10 0.03 0.44 -0.75 4.29 3.91 2b3vA1 GLU 23 HB2 -0.38 0.09 0.11 -0.04 2.09 1.87 2b3vA1 GLU 23 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 2b3vA1 GLU 23 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 2b3vA1 GLU 23 HG3 -0.08 0.21 -0.00 -0.04 2.34 2.43 2b3vA1 LEU 24 H -0.62 0.57 -0.14 -0.55 8.37 7.64 2b3vA1 LEU 24 HA -0.54 0.02 0.43 -0.75 4.35 3.50 2b3vA1 LEU 24 HB2 -0.60 0.00 0.09 -0.04 1.64 1.09 2b3vA1 LEU 24 HB3 -0.18 0.15 0.14 -0.04 1.64 1.71 2b3vA1 LEU 24 HG 0.03 0.01 -0.19 -0.04 1.64 1.45 2b3vA1 LEU 24 HD13 0.17 -0.01 0.06 -0.04 0.93 1.11 2b3vA1 LEU 24 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2b3vA1 ALA 25 H -0.12 0.46 -0.24 -0.55 8.40 7.95 2b3vA1 ALA 25 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2b3vA1 ALA 25 HB3 -0.03 0.03 0.12 -0.04 1.41 1.50 2b3vA1 ARG 26 H -0.08 0.47 -0.20 -0.55 8.46 8.10 2b3vA1 ARG 26 HA -0.10 0.02 0.52 -0.75 4.34 4.02 2b3vA1 ARG 26 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 2b3vA1 ARG 26 HB3 -0.06 0.11 0.25 -0.04 1.80 2.05 2b3vA1 ARG 26 HG2 -0.07 0.01 -0.12 -0.04 1.67 1.45 2b3vA1 ARG 26 HG3 -0.11 -0.05 0.04 -0.04 1.67 1.51 2b3vA1 ARG 26 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 2b3vA1 ARG 26 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2b3vA1 TYR 27 H 0.05 0.62 -0.11 -0.55 8.29 8.29 2b3vA1 TYR 27 HA -0.14 -0.02 0.44 -0.75 4.56 4.09 2b3vA1 TYR 27 HB2 0.13 -0.01 0.13 -0.04 3.06 3.27 2b3vA1 TYR 27 HB3 0.04 0.17 0.22 -0.04 2.98 3.37 2b3vA1 TYR 27 HD2 0.14 0.03 -0.00 -0.04 7.15 7.28 2b3vA1 TYR 27 HE2 0.20 -0.05 0.03 -0.04 6.85 7.00 2b3vA1 GLU 28 H 0.05 0.34 -0.48 -0.55 8.60 7.97 2b3vA1 GLU 28 HA 0.06 0.07 0.75 -0.75 4.29 4.41 2b3vA1 GLU 28 HB2 0.10 0.07 0.10 -0.04 2.09 2.32 2b3vA1 GLU 28 HB3 0.17 -0.10 0.16 -0.04 1.99 2.18 2b3vA1 GLU 28 HG2 0.34 -0.08 -0.04 -0.04 2.34 2.51 2b3vA1 GLU 28 HG3 0.28 0.32 0.04 -0.04 2.34 2.94 2b3vA1 TYR 29 H -0.25 0.38 -0.51 -0.55 8.29 7.37 2b3vA1 TYR 29 HA -0.02 0.05 0.27 -0.75 4.56 4.10 2b3vA1 TYR 29 HB2 -0.05 0.18 -0.11 -0.04 3.06 3.04 2b3vA1 TYR 29 HB3 -0.04 -0.09 0.14 -0.04 2.98 2.95 2b3vA1 TYR 29 HD2 -0.10 -0.02 -0.12 -0.04 7.15 6.87 2b3vA1 TYR 29 HE2 -0.14 -0.05 0.01 -0.04 6.85 6.64 2b3vA1 GLU 31 HA -0.02 -0.05 0.19 -0.75 4.29 3.65 2b3vA1 GLU 31 HB2 -0.03 0.00 -0.03 -0.04 2.09 1.99 2b3vA1 GLU 31 HB3 -0.02 0.01 -0.09 -0.04 1.99 1.85 2b3vA1 GLU 31 HG2 -0.04 -0.04 0.08 -0.04 2.34 2.30 2b3vA1 GLU 31 HG3 -0.05 0.20 0.14 -0.04 2.34 2.59 2b3vA1 GLU 32 H 0.01 0.24 0.18 -0.55 8.60 8.48 2b3vA1 GLU 32 HA -0.00 0.11 0.43 -0.75 4.29 4.07 2b3vA1 GLU 32 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2b3vA1 GLU 32 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2b3vA1 GLU 32 HG2 0.01 0.01 -0.23 -0.04 2.34 2.10 2b3vA1 GLU 32 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 2b3vA1 GLN 33 H 0.01 0.12 -0.46 -0.55 8.47 7.60 2b3vA1 GLN 33 HA 0.01 0.06 0.37 -0.75 4.36 4.05 2b3vA1 GLN 33 HB2 0.02 0.03 -0.09 -0.04 2.15 2.07 2b3vA1 GLN 33 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.94 2b3vA1 GLN 33 HG2 0.02 0.00 -0.06 -0.04 2.40 2.33 2b3vA1 GLN 33 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 2b3vA1 GLN 33 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2b3vA1 GLN 33 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2b3vA1 VAL 34 H -0.01 0.38 -0.36 -0.55 8.24 7.70 2b3vA1 VAL 34 HA -0.01 -0.03 0.51 -0.75 4.13 3.85 2b3vA1 VAL 34 HB -0.03 0.14 0.15 -0.04 2.12 2.34 2b3vA1 VAL 34 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2b3vA1 VAL 34 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2b3vA1 ILE 35 H -0.01 0.11 0.24 -0.55 8.25 8.03 2b3vA1 ILE 35 HA -0.01 0.25 0.88 -0.75 4.18 4.54 2b3vA1 ILE 35 HB -0.01 -0.06 0.11 -0.04 1.89 1.88 2b3vA1 ILE 35 HG12 -0.01 0.07 0.07 -0.04 1.49 1.58 2b3vA1 ILE 35 HG13 -0.02 -0.06 -0.22 -0.04 1.21 0.87 2b3vA1 ILE 35 HG23 -0.01 0.06 -0.19 -0.04 0.93 0.76 2b3vA1 ILE 35 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2b3vA1 LEU 36 H -0.02 -0.00 0.04 -0.55 8.37 7.83 2b3vA1 LEU 36 HA -0.02 0.03 0.46 -0.75 4.35 4.07 2b3vA1 LEU 36 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.62 2b3vA1 LEU 36 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 2b3vA1 LEU 36 HG -0.03 -0.00 0.02 -0.04 1.64 1.59 2b3vA1 LEU 36 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 2b3vA1 LEU 36 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2b3vA1 THR 37 H -0.01 0.04 0.21 -0.55 8.28 7.97 2b3vA1 THR 37 HA -0.02 0.35 0.86 -0.75 4.39 4.82 2b3vA1 THR 37 HB -0.01 -0.06 0.17 -0.04 4.32 4.37 2b3vA1 THR 37 HG23 -0.01 0.08 -0.03 -0.04 1.22 1.22 2b3vA1 GLU 38 H -0.01 0.25 0.15 -0.55 8.60 8.44 2b3vA1 GLU 38 HA -0.00 0.14 0.35 -0.75 4.29 4.02 2b3vA1 GLU 38 HB2 -0.02 0.08 0.10 -0.04 2.09 2.21 2b3vA1 GLU 38 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2b3vA1 GLU 38 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.14 2b3vA1 GLU 38 HG3 -0.03 0.04 -0.25 -0.04 2.34 2.06 2b3vA1 LYS 39 H 0.00 0.10 -0.10 -0.55 8.42 7.87 2b3vA1 LYS 39 HA 0.03 0.11 0.40 -0.75 4.32 4.10 2b3vA1 LYS 39 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 2b3vA1 LYS 39 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2b3vA1 LYS 39 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 2b3vA1 LYS 39 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 2b3vA1 LYS 39 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2b3vA1 LYS 39 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2b3vA1 LYS 39 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2b3vA1 LYS 39 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2b3vA1 ASP 40 H 0.02 -0.01 -0.44 -0.55 8.40 7.42 2b3vA1 ASP 40 HA 0.02 0.10 0.41 -0.75 4.63 4.41 2b3vA1 ASP 40 HB2 0.01 0.21 0.23 -0.04 2.71 3.12 2b3vA1 ASP 40 HB3 0.01 0.08 0.00 -0.04 2.70 2.75 2b3vA1 LEU 41 H 0.06 0.44 -0.11 -0.55 8.37 8.21 2b3vA1 LEU 41 HA 0.25 0.06 0.32 -0.75 4.35 4.22 2b3vA1 LEU 41 HB2 0.12 0.06 0.12 -0.04 1.64 1.89 2b3vA1 LEU 41 HB3 0.27 -0.00 -0.06 -0.04 1.64 1.81 2b3vA1 LEU 41 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 2b3vA1 LEU 41 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2b3vA1 LEU 41 HD23 -0.14 0.01 -0.11 -0.04 0.89 0.61 2b3vA1 LEU 42 H 0.13 0.51 -0.15 -0.55 8.37 8.32 2b3vA1 LEU 42 HA 0.40 0.02 0.40 -0.75 4.35 4.41 2b3vA1 LEU 42 HB2 0.08 -0.01 0.11 -0.04 1.64 1.77 2b3vA1 LEU 42 HB3 0.08 0.07 0.14 -0.04 1.64 1.90 2b3vA1 LEU 42 HG 0.10 0.03 -0.24 -0.04 1.64 1.49 2b3vA1 LEU 42 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 2b3vA1 LEU 42 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 2b3vA1 GLU 43 H 0.10 0.45 -0.24 -0.55 8.60 8.37 2b3vA1 GLU 43 HA 0.09 0.03 0.53 -0.75 4.29 4.18 2b3vA1 GLU 43 HB2 0.05 0.13 0.23 -0.04 2.09 2.46 2b3vA1 GLU 43 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 2b3vA1 GLU 43 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 2b3vA1 GLU 43 HG3 0.05 -0.06 0.01 -0.04 2.34 2.30 2b3vA1 ASP 44 H 0.12 0.74 0.10 -0.55 8.40 8.80 2b3vA1 ASP 44 HA 0.22 0.11 0.55 -0.75 4.63 4.75 2b3vA1 ASP 44 HB2 0.28 -0.01 0.02 -0.04 2.71 2.96 2b3vA1 ASP 44 HB3 0.23 -0.03 0.06 -0.04 2.70 2.92 2b3vA1 GLY 45 H 0.01 0.50 -0.22 -0.55 8.43 8.18 2b3vA1 GLY 45 HA2 -1.05 0.15 0.89 -0.51 4.01 3.48 2b3vA1 GLY 45 HA3 -0.99 -0.02 0.26 -0.51 4.01 2.76 2b3vA1 PHE 46 H 0.01 0.43 0.02 -0.55 8.34 8.26 2b3vA1 PHE 46 HA -0.07 0.28 0.98 -0.75 4.62 5.06 2b3vA1 PHE 46 HB2 -0.00 0.03 0.12 -0.04 3.15 3.26 2b3vA1 PHE 46 HB3 -0.01 -0.07 0.18 -0.04 3.06 3.11 2b3vA1 PHE 46 HD2 0.00 0.05 -0.01 -0.04 7.28 7.28 2b3vA1 PHE 46 HE2 0.07 0.07 -0.33 -0.04 7.38 7.15 2b3vA1 PHE 46 HZ 0.09 -0.06 -0.32 -0.04 7.32 6.98 2b3vA1 GLY 47 H 0.00 0.14 -0.15 -0.55 8.43 7.88 2b3vA1 GLY 47 HA2 0.06 0.01 0.48 -0.51 4.01 4.04 2b3vA1 GLY 47 HA3 0.05 0.10 0.37 -0.51 4.01 4.03 2b3vA1 GLU 48 H 0.04 0.07 0.13 -0.55 8.60 8.30 2b3vA1 GLU 48 HA 0.01 0.13 0.39 -0.75 4.29 4.06 2b3vA1 GLU 48 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 2b3vA1 GLU 48 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2b3vA1 GLU 48 HG2 0.03 -0.08 0.16 -0.04 2.34 2.41 2b3vA1 GLU 48 HG3 0.02 -0.01 0.06 -0.04 2.34 2.38 2b3vA1 HIS 49 H 0.05 0.02 -0.53 -0.55 8.41 7.40 2b3vA1 HIS 49 HA -0.15 0.23 0.74 -0.75 4.63 4.69 2b3vA1 HIS 49 HB2 -0.12 -0.00 -0.11 -0.04 3.26 2.99 2b3vA1 HIS 49 HB3 -0.13 -0.10 0.05 -0.04 3.20 2.98 2b3vA1 HIS 49 HD2 -0.15 -0.04 -0.03 -0.04 6.97 6.71 2b3vA1 HIS 49 HE1 -1.06 -0.00 -0.15 -0.04 7.75 6.49 2b3vA1 PRO 50 HA -0.28 0.26 0.64 -0.51 4.44 4.54 2b3vA1 PRO 50 HB2 -0.73 -0.02 0.06 -0.04 2.28 1.56 2b3vA1 PRO 50 HB3 -0.64 0.23 0.23 -0.04 2.02 1.81 2b3vA1 PRO 50 HG2 -0.21 -0.02 0.07 -0.04 2.03 1.82 2b3vA1 PRO 50 HG3 -0.26 0.12 -0.05 -0.04 2.03 1.80 2b3vA1 PRO 50 HD2 -0.41 0.05 0.15 -0.04 3.68 3.43 2b3vA1 PRO 50 HD3 -0.23 0.17 0.01 -0.04 3.65 3.57 2b3vA1 PHE 51 H -0.03 0.72 0.43 -0.55 8.34 8.92 2b3vA1 PHE 51 HA -0.01 0.11 0.75 -0.75 4.62 4.72 2b3vA1 PHE 51 HB2 0.01 -0.02 0.15 -0.04 3.15 3.24 2b3vA1 PHE 51 HB3 -0.02 -0.07 0.16 -0.04 3.06 3.10 2b3vA1 PHE 51 HD2 -0.01 0.04 0.13 -0.04 7.28 7.40 2b3vA1 PHE 51 HE2 -0.09 -0.03 0.01 -0.04 7.38 7.23 2b3vA1 PHE 51 HZ -0.27 -0.05 -0.01 -0.04 7.32 6.94 2b3vA1 TYR 52 H -0.54 0.26 0.02 -0.55 8.29 7.48 2b3vA1 TYR 52 HA -0.11 0.19 0.56 -0.75 4.56 4.45 2b3vA1 TYR 52 HB2 0.02 0.13 0.11 -0.04 3.06 3.28 2b3vA1 TYR 52 HB3 0.03 -0.00 -0.22 -0.04 2.98 2.75 2b3vA1 TYR 52 HD2 -0.04 0.11 -0.42 -0.04 7.15 6.75 2b3vA1 TYR 52 HE2 -0.01 -0.09 -0.19 -0.04 6.85 6.52 2b3vA1 HIS 53 H -0.22 0.94 0.45 -0.55 8.41 9.04 2b3vA1 HIS 53 HA -0.33 0.11 0.92 -0.75 4.63 4.57 2b3vA1 HIS 53 HB2 -1.79 0.04 0.00 -0.04 3.26 1.48 2b3vA1 HIS 53 HB3 -0.38 -0.06 0.06 -0.04 3.20 2.78 2b3vA1 HIS 53 HD2 -0.54 -0.02 -0.12 -0.04 6.97 6.25 2b3vA1 HIS 53 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.60 2b3vA1 CYS 54 H 0.10 0.17 0.23 -0.55 8.50 8.45 2b3vA1 CYS 54 HA 0.22 0.49 1.18 -0.75 4.58 5.72 2b3vA1 CYS 54 HB2 0.39 0.07 -0.31 -0.04 2.97 3.08 2b3vA1 CYS 54 HB3 0.34 -0.11 -0.00 -0.04 2.97 3.15 2b3vA1 LEU 55 H 0.22 0.58 0.34 -0.55 8.37 8.96 2b3vA1 LEU 55 HA 0.17 0.22 0.92 -0.75 4.35 4.91 2b3vA1 LEU 55 HB2 0.10 -0.06 0.07 -0.04 1.64 1.72 2b3vA1 LEU 55 HB3 0.11 -0.00 -0.07 -0.04 1.64 1.64 2b3vA1 LEU 55 HG 0.23 0.01 -0.21 -0.04 1.64 1.63 2b3vA1 LEU 55 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.72 2b3vA1 LEU 55 HD23 0.12 0.01 -0.19 -0.04 0.89 0.78 2b3vA1 VAL 56 H 0.13 0.70 0.31 -0.55 8.24 8.84 2b3vA1 VAL 56 HA 0.18 0.28 1.13 -0.75 4.13 4.96 2b3vA1 VAL 56 HB 0.07 -0.02 0.00 -0.04 2.12 2.14 2b3vA1 VAL 56 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 2b3vA1 VAL 56 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 2b3vA1 ALA 57 H 0.08 0.50 0.26 -0.55 8.40 8.68 2b3vA1 ALA 57 HA 0.12 0.35 0.93 -0.75 4.34 4.98 2b3vA1 ALA 57 HB3 -0.04 -0.03 -0.01 -0.04 1.41 1.28 2b3vA1 GLU 58 H 0.13 0.89 0.37 -0.55 8.60 9.44 2b3vA1 GLU 58 HA 0.04 0.30 1.03 -0.75 4.29 4.91 2b3vA1 GLU 58 HB2 0.07 -0.08 -0.10 -0.04 2.09 1.94 2b3vA1 GLU 58 HB3 0.11 0.00 0.07 -0.04 1.99 2.13 2b3vA1 GLU 58 HG2 0.15 0.05 -0.30 -0.04 2.34 2.20 2b3vA1 GLU 58 HG3 0.12 -0.01 -0.06 -0.04 2.34 2.34 2b3vA1 VAL 59 H 0.11 0.65 0.33 -0.55 8.24 8.78 2b3vA1 VAL 59 HA 0.22 0.18 0.94 -0.75 4.13 4.72 2b3vA1 VAL 59 HB 0.28 0.03 0.05 -0.04 2.12 2.44 2b3vA1 VAL 59 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 2b3vA1 VAL 59 HG23 0.22 0.10 -0.19 -0.04 0.95 1.04 2b3vA1 PRO 60 HA 0.13 0.04 0.42 -0.51 4.44 4.52 2b3vA1 PRO 60 HB2 0.18 -0.07 0.05 -0.04 2.28 2.39 2b3vA1 PRO 60 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2b3vA1 PRO 60 HG2 0.20 0.09 0.07 -0.04 2.03 2.35 2b3vA1 PRO 60 HG3 0.13 0.08 0.06 -0.04 2.03 2.26 2b3vA1 PRO 60 HD2 0.30 0.11 0.18 -0.04 3.68 4.24 2b3vA1 PRO 60 HD3 0.22 0.24 0.24 -0.04 3.65 4.30 2b3vA1 LYS 61 H -0.07 0.15 0.16 -0.55 8.42 8.10 2b3vA1 LYS 61 HA -1.61 0.10 0.30 -0.75 4.32 2.36 2b3vA1 LYS 61 HB2 -0.43 0.01 0.13 -0.04 1.87 1.54 2b3vA1 LYS 61 HB3 -0.47 -0.02 0.07 -0.04 1.79 1.33 2b3vA1 LYS 61 HG2 -1.08 0.03 -0.10 -0.04 1.46 0.26 2b3vA1 LYS 61 HG3 -3.64 0.01 0.05 -0.04 1.46 -2.16 2b3vA1 LYS 61 HD2 -0.80 0.01 0.01 -0.04 1.69 0.86 2b3vA1 LYS 61 HD3 -0.40 -0.02 0.01 -0.04 1.68 1.23 2b3vA1 LYS 61 HE2 -0.56 0.02 -0.02 -0.04 2.99 2.40 2b3vA1 LYS 61 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.71 2b3vA1 GLU 62 H -0.22 0.01 -0.39 -0.55 8.60 7.45 2b3vA1 GLU 62 HA -0.29 0.06 0.36 -0.75 4.29 3.67 2b3vA1 GLU 62 HB2 -0.24 -0.07 0.02 -0.04 2.09 1.75 2b3vA1 GLU 62 HB3 -0.65 0.07 -0.11 -0.04 1.99 1.26 2b3vA1 GLU 62 HG2 -0.19 -0.05 0.01 -0.04 2.34 2.07 2b3vA1 GLU 62 HG3 -0.16 0.01 0.00 -0.04 2.34 2.15 2b3vA1 HIS 63 H 0.03 0.44 -0.38 -0.55 8.41 7.96 2b3vA1 HIS 63 HA 0.13 0.24 0.95 -0.75 4.63 5.20 2b3vA1 HIS 63 HB2 0.21 0.00 0.05 -0.04 3.26 3.48 2b3vA1 HIS 63 HB3 0.26 0.00 0.14 -0.04 3.20 3.56 2b3vA1 HIS 63 HD2 0.09 0.04 -0.04 -0.04 6.97 7.02 2b3vA1 HIS 63 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 2b3vA1 TRP 64 H 0.19 0.30 -0.42 -0.55 7.97 7.49 2b3vA1 TRP 64 HA 0.07 0.08 0.25 -0.75 4.62 4.26 2b3vA1 TRP 64 HB2 0.02 0.08 -0.03 -0.04 3.23 3.26 2b3vA1 TRP 64 HB3 0.01 -0.15 -0.15 -0.04 3.23 2.90 2b3vA1 TRP 64 HD1 0.05 0.13 -0.31 -0.04 7.22 7.04 2b3vA1 TRP 64 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 2b3vA1 TRP 64 HE3 -0.03 -0.04 -0.05 -0.04 7.59 7.43 2b3vA1 TRP 64 HZ2 0.02 -0.05 0.00 -0.04 7.44 7.37 2b3vA1 TRP 64 HZ3 -0.01 -0.02 0.03 -0.04 7.13 7.08 2b3vA1 TRP 64 HH2 0.01 -0.04 0.02 -0.04 7.19 7.13 2b3vA1 THR 65 H 0.13 0.45 0.24 -0.55 8.28 8.55 2b3vA1 THR 65 HA 0.28 0.19 0.45 -0.75 4.39 4.55 2b3vA1 THR 65 HB 0.14 0.03 0.16 -0.04 4.32 4.61 2b3vA1 THR 65 HG23 0.02 0.17 0.07 -0.04 1.22 1.43 2b3vA1 PRO 66 HA 0.07 0.14 0.43 -0.51 4.44 4.56 2b3vA1 PRO 66 HB2 0.04 -0.02 0.07 -0.04 2.28 2.32 2b3vA1 PRO 66 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2b3vA1 PRO 66 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 2b3vA1 PRO 66 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 2b3vA1 PRO 66 HD2 0.10 0.05 0.23 -0.04 3.68 4.03 2b3vA1 PRO 66 HD3 0.14 0.22 0.22 -0.04 3.65 4.19 2b3vA1 GLU 67 H -0.01 0.06 -0.33 -0.55 8.60 7.77 2b3vA1 GLU 67 HA -0.09 0.15 0.48 -0.75 4.29 4.07 2b3vA1 GLU 67 HB2 -0.08 -0.05 -0.01 -0.04 2.09 1.90 2b3vA1 GLU 67 HB3 -0.47 0.01 0.04 -0.04 1.99 1.54 2b3vA1 GLU 67 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2b3vA1 GLU 67 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2b3vA1 GLY 68 H -0.03 0.68 -0.60 -0.55 8.43 7.92 2b3vA1 GLY 68 HA2 0.33 0.10 0.19 -0.51 4.01 4.11 2b3vA1 GLY 68 HA3 -0.05 0.07 0.37 -0.51 4.01 3.90 2b3vA1 HIS 69 H -0.27 0.04 -0.06 -0.55 8.41 7.57 2b3vA1 HIS 69 HA -0.73 0.16 0.92 -0.75 4.63 4.22 2b3vA1 HIS 69 HB2 -0.19 -0.01 0.06 -0.04 3.26 3.09 2b3vA1 HIS 69 HB3 -0.27 -0.01 0.05 -0.04 3.20 2.92 2b3vA1 HIS 69 HD2 -0.08 -0.03 -0.07 -0.04 6.97 6.74 2b3vA1 HIS 69 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 2b3vA1 SER 70 H -0.70 0.15 0.17 -0.55 8.46 7.54 2b3vA1 SER 70 HA -0.08 0.20 0.60 -0.75 4.49 4.45 2b3vA1 SER 70 HB2 0.23 0.12 0.10 -0.04 3.95 4.36 2b3vA1 SER 70 HB3 0.11 0.02 0.03 -0.04 3.93 4.04 2b3vA1 ILE 71 H -0.19 -0.00 -0.03 -0.55 8.25 7.47 2b3vA1 ILE 71 HA -0.06 0.29 0.79 -0.75 4.18 4.44 2b3vA1 ILE 71 HB -0.14 -0.03 0.12 -0.04 1.89 1.79 2b3vA1 ILE 71 HG12 -0.13 -0.11 0.05 -0.04 1.49 1.27 2b3vA1 ILE 71 HG13 -0.09 -0.03 0.01 -0.04 1.21 1.07 2b3vA1 ILE 71 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2b3vA1 ILE 71 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2b3vA1 VAL 72 H -0.13 0.63 0.37 -0.55 8.24 8.56 2b3vA1 VAL 72 HA -0.20 0.19 0.95 -0.75 4.13 4.32 2b3vA1 VAL 72 HB -0.71 -0.08 0.11 -0.04 2.12 1.41 2b3vA1 VAL 72 HG13 -0.95 0.03 -0.28 -0.04 0.97 -0.28 2b3vA1 VAL 72 HG23 -0.34 0.03 -0.11 -0.04 0.95 0.49 2b3vA1 GLY 73 H -0.02 0.20 0.25 -0.55 8.43 8.32 2b3vA1 GLY 73 HA2 0.12 0.24 0.68 -0.51 4.01 4.55 2b3vA1 GLY 73 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.88 2b3vA1 PHE 74 H 0.34 0.63 0.38 -0.55 8.34 9.13 2b3vA1 PHE 74 HA 0.09 0.23 0.69 -0.75 4.62 4.87 2b3vA1 PHE 74 HB2 0.08 0.11 0.21 -0.04 3.15 3.52 2b3vA1 PHE 74 HB3 0.06 -0.04 -0.25 -0.04 3.06 2.79 2b3vA1 PHE 74 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 2b3vA1 PHE 74 HE2 0.00 0.03 -0.18 -0.04 7.38 7.19 2b3vA1 PHE 74 HZ -0.04 0.00 -0.18 -0.04 7.32 7.07 2b3vA1 ALA 75 H 0.13 0.60 0.31 -0.55 8.40 8.89 2b3vA1 ALA 75 HA -0.27 0.33 0.79 -0.75 4.34 4.44 2b3vA1 ALA 75 HB3 -0.15 -0.00 0.03 -0.04 1.41 1.24 2b3vA1 TYR 77 HA -0.21 -0.11 0.50 -0.75 4.56 3.99 2b3vA1 TYR 77 HB2 -0.26 0.15 -0.00 -0.04 3.06 2.91 2b3vA1 TYR 77 HB3 -0.18 -0.15 0.02 -0.04 2.98 2.63 2b3vA1 TYR 77 HD2 -0.29 -0.00 -0.47 -0.04 7.15 6.35 2b3vA1 TYR 77 HE2 -0.34 -0.01 -0.23 -0.04 6.85 6.22 2b3vA1 TYR 78 H -0.34 0.55 0.38 -0.55 8.29 8.33 2b3vA1 TYR 78 HA -0.15 0.06 0.46 -0.75 4.56 4.18 2b3vA1 TYR 78 HB2 0.04 0.02 0.14 -0.04 3.06 3.22 2b3vA1 TYR 78 HB3 -0.01 0.13 0.13 -0.04 2.98 3.18 2b3vA1 TYR 78 HD2 0.09 0.11 -0.25 -0.04 7.15 7.06 2b3vA1 TYR 78 HE2 0.00 -0.06 -0.07 -0.04 6.85 6.68 2b3vA1 PHE 79 H 0.25 0.16 0.18 -0.55 8.34 8.37 2b3vA1 PHE 79 HA 0.17 0.25 1.05 -0.75 4.62 5.33 2b3vA1 PHE 79 HB2 0.14 -0.05 0.14 -0.04 3.15 3.34 2b3vA1 PHE 79 HB3 0.12 0.07 0.14 -0.04 3.06 3.35 2b3vA1 PHE 79 HD2 0.10 0.08 -0.01 -0.04 7.28 7.41 2b3vA1 PHE 79 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.14 2b3vA1 PHE 79 HZ 0.03 0.02 -0.12 -0.04 7.32 7.21 2b3vA1 THR 80 H 0.27 0.54 0.34 -0.55 8.28 8.88 2b3vA1 THR 80 HA 0.22 0.19 0.86 -0.75 4.39 4.91 2b3vA1 THR 80 HB 0.11 -0.07 0.10 -0.04 4.32 4.41 2b3vA1 THR 80 HG23 0.23 0.01 -0.21 -0.04 1.22 1.21 2b3vA1 TYR 81 H 0.16 0.23 0.15 -0.55 8.29 8.28 2b3vA1 TYR 81 HA 0.01 0.27 0.81 -0.75 4.56 4.90 2b3vA1 TYR 81 HB2 0.03 0.01 -0.27 -0.04 3.06 2.79 2b3vA1 TYR 81 HB3 -0.00 -0.03 -0.07 -0.04 2.98 2.84 2b3vA1 TYR 81 HD2 0.00 0.02 -0.23 -0.04 7.15 6.90 2b3vA1 TYR 81 HE2 0.01 0.02 -0.06 -0.04 6.85 6.77 2b3vA1 ASP 82 H -0.47 0.64 0.17 -0.55 8.40 8.19 2b3vA1 ASP 82 HA -0.17 0.22 0.87 -0.75 4.63 4.80 2b3vA1 ASP 82 HB2 -0.12 0.09 -0.05 -0.04 2.71 2.59 2b3vA1 ASP 82 HB3 -0.17 0.06 0.18 -0.04 2.70 2.72 2b3vA1 PRO 83 HA 0.12 0.09 0.37 -0.51 4.44 4.52 2b3vA1 PRO 83 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 2b3vA1 PRO 83 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2b3vA1 PRO 83 HG2 -0.71 0.01 -0.01 -0.04 2.03 1.28 2b3vA1 PRO 83 HG3 -0.29 0.07 0.05 -0.04 2.03 1.82 2b3vA1 PRO 83 HD2 -0.34 0.09 0.24 -0.04 3.68 3.63 2b3vA1 PRO 83 HD3 -0.11 0.21 0.15 -0.04 3.65 3.86 2b3vA1 TRP 84 H -0.05 -0.06 -0.58 -0.55 7.97 6.73 2b3vA1 TRP 84 HA -0.02 0.25 0.95 -0.75 4.62 5.04 2b3vA1 TRP 84 HB2 -0.04 -0.04 0.03 -0.04 3.23 3.13 2b3vA1 TRP 84 HB3 -0.02 0.03 -0.02 -0.04 3.23 3.19 2b3vA1 TRP 84 HD1 0.00 0.14 -0.42 -0.04 7.22 6.90 2b3vA1 TRP 84 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 2b3vA1 TRP 84 HE3 -0.01 0.00 -0.03 -0.04 7.59 7.51 2b3vA1 TRP 84 HZ2 0.06 -0.00 -0.02 -0.04 7.44 7.44 2b3vA1 TRP 84 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2b3vA1 TRP 84 HH2 0.08 0.01 -0.01 -0.04 7.19 7.23 2b3vA1 ILE 85 H 0.02 -0.01 0.05 -0.55 8.25 7.77 2b3vA1 ILE 85 HA 0.02 0.24 0.95 -0.75 4.18 4.64 2b3vA1 ILE 85 HB -0.01 0.04 0.08 -0.04 1.89 1.96 2b3vA1 ILE 85 HG12 -0.00 -0.17 0.03 -0.04 1.49 1.31 2b3vA1 ILE 85 HG13 -0.09 0.17 -0.21 -0.04 1.21 1.03 2b3vA1 ILE 85 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.84 2b3vA1 ILE 85 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2b3vA1 GLY 86 H -0.31 0.59 0.23 -0.55 8.43 8.40 2b3vA1 GLY 86 HA2 -1.11 0.00 0.31 -0.51 4.01 2.70 2b3vA1 GLY 86 HA3 -0.27 0.17 0.76 -0.51 4.01 4.16 2b3vA1 LYS 87 H -0.11 0.17 0.24 -0.55 8.42 8.16 2b3vA1 LYS 87 HA 0.07 0.13 0.55 -0.75 4.32 4.32 2b3vA1 LYS 87 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13 2b3vA1 LYS 87 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2b3vA1 LYS 87 HG2 0.12 -0.01 0.07 -0.04 1.46 1.60 2b3vA1 LYS 87 HG3 0.23 -0.14 0.13 -0.04 1.46 1.63 2b3vA1 LYS 87 HD2 -0.09 0.22 0.02 -0.04 1.69 1.80 2b3vA1 LYS 87 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 2b3vA1 LYS 87 HE2 0.05 -0.15 0.09 -0.04 2.99 2.94 2b3vA1 LYS 87 HE3 -0.01 0.20 0.13 -0.04 2.99 3.26 2b3vA1 LEU 88 H 0.11 0.52 0.39 -0.55 8.37 8.84 2b3vA1 LEU 88 HA -0.06 0.13 0.86 -0.75 4.35 4.54 2b3vA1 LEU 88 HB2 -0.02 -0.13 -0.13 -0.04 1.64 1.32 2b3vA1 LEU 88 HB3 -0.22 0.14 -0.11 -0.04 1.64 1.40 2b3vA1 LEU 88 HG -0.15 0.12 -0.38 -0.04 1.64 1.18 2b3vA1 LEU 88 HD13 -0.22 -0.03 -0.21 -0.04 0.93 0.43 2b3vA1 LEU 88 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 2b3vA1 LEU 89 H -0.02 0.62 0.33 -0.55 8.37 8.76 2b3vA1 LEU 89 HA 0.15 0.12 0.91 -0.75 4.35 4.77 2b3vA1 LEU 89 HB2 0.13 -0.02 -0.02 -0.04 1.64 1.68 2b3vA1 LEU 89 HB3 -0.04 0.01 0.01 -0.04 1.64 1.57 2b3vA1 LEU 89 HG -0.23 0.01 -0.09 -0.04 1.64 1.29 2b3vA1 LEU 89 HD13 -0.30 0.00 -0.17 -0.04 0.93 0.43 2b3vA1 LEU 89 HD23 -0.30 0.00 -0.42 -0.04 0.89 0.13 2b3vA1 TYR 90 H -0.02 0.74 0.31 -0.55 8.29 8.77 2b3vA1 TYR 90 HA -0.06 0.39 1.03 -0.75 4.56 5.18 2b3vA1 TYR 90 HB2 -0.06 -0.08 -0.11 -0.04 3.06 2.77 2b3vA1 TYR 90 HB3 -0.58 -0.03 0.07 -0.04 2.98 2.40 2b3vA1 TYR 90 HD2 -0.21 -0.06 -0.24 -0.04 7.15 6.60 2b3vA1 TYR 90 HE2 0.05 -0.06 -0.17 -0.04 6.85 6.63 2b3vA1 LEU 91 H -0.40 0.75 0.27 -0.55 8.37 8.44 2b3vA1 LEU 91 HA -0.15 0.04 0.75 -0.75 4.35 4.24 2b3vA1 LEU 91 HB2 -0.25 0.02 -0.01 -0.04 1.64 1.36 2b3vA1 LEU 91 HB3 -0.20 0.07 0.14 -0.04 1.64 1.61 2b3vA1 LEU 91 HG -0.19 -0.05 -0.29 -0.04 1.64 1.07 2b3vA1 LEU 91 HD13 -0.28 -0.01 0.01 -0.04 0.93 0.60 2b3vA1 LEU 91 HD23 -0.59 -0.02 -0.10 -0.04 0.89 0.14 2b3vA1 GLU 92 H -0.06 0.22 0.26 -0.55 8.60 8.47 2b3vA1 GLU 92 HA 0.17 0.09 0.62 -0.75 4.29 4.42 2b3vA1 GLU 92 HB2 0.22 0.05 0.05 -0.04 2.09 2.38 2b3vA1 GLU 92 HB3 0.13 0.03 0.18 -0.04 1.99 2.29 2b3vA1 GLU 92 HG2 0.27 0.00 -0.05 -0.04 2.34 2.52 2b3vA1 GLU 92 HG3 0.15 -0.03 -0.26 -0.04 2.34 2.16 2b3vA1 ASP 93 H -0.03 0.21 0.20 -0.55 8.40 8.23 2b3vA1 ASP 93 HA 0.02 0.18 0.79 -0.75 4.63 4.87 2b3vA1 ASP 93 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.64 2b3vA1 ASP 93 HB3 -0.27 -0.02 -0.14 -0.04 2.70 2.22 2b3vA1 PHE 94 H 0.03 0.27 0.07 -0.55 8.34 8.17 2b3vA1 PHE 94 HA -0.32 0.23 0.86 -0.75 4.62 4.63 2b3vA1 PHE 94 HB2 -0.14 0.06 -0.29 -0.04 3.15 2.74 2b3vA1 PHE 94 HB3 -0.09 -0.01 0.04 -0.04 3.06 2.96 2b3vA1 PHE 94 HD2 -0.13 0.11 0.02 -0.04 7.28 7.24 2b3vA1 PHE 94 HE2 -0.09 -0.02 -0.10 -0.04 7.38 7.13 2b3vA1 PHE 94 HZ -0.04 0.11 -0.01 -0.04 7.32 7.35 2b3vA1 PHE 95 H 0.01 0.59 0.29 -0.55 8.34 8.67 2b3vA1 PHE 95 HA -0.32 0.09 0.81 -0.75 4.62 4.45 2b3vA1 PHE 95 HB2 -0.02 0.07 -0.25 -0.04 3.15 2.91 2b3vA1 PHE 95 HB3 0.25 -0.03 -0.05 -0.04 3.06 3.19 2b3vA1 PHE 95 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 2b3vA1 PHE 95 HE2 -0.19 -0.00 -0.09 -0.04 7.38 7.06 2b3vA1 PHE 95 HZ -0.07 0.01 -0.20 -0.04 7.32 7.02 2b3vA1 VAL 96 H -0.89 0.28 0.14 -0.55 8.24 7.22 2b3vA1 VAL 96 HA -0.30 0.31 0.86 -0.75 4.13 4.25 2b3vA1 VAL 96 HB -0.47 -0.05 0.06 -0.04 2.12 1.61 2b3vA1 VAL 96 HG13 -0.27 0.03 -0.14 -0.04 0.97 0.55 2b3vA1 VAL 96 HG23 -0.29 -0.05 -0.17 -0.04 0.95 0.40 2b3vA1 SER 98 HA -0.19 0.00 0.30 -0.75 4.49 3.85 2b3vA1 SER 98 HB2 -0.03 0.04 0.18 -0.04 3.95 4.10 2b3vA1 SER 98 HB3 -0.04 -0.09 0.17 -0.04 3.93 3.93 2b3vA1 ASP 99 H -0.08 0.17 0.16 -0.55 8.40 8.10 2b3vA1 ASP 99 HA -0.21 0.07 0.36 -0.75 4.63 4.09 2b3vA1 ASP 99 HB2 -0.28 0.01 0.10 -0.04 2.71 2.49 2b3vA1 ASP 99 HB3 -0.39 0.04 0.17 -0.04 2.70 2.48 2b3vA1 TYR 100 H -0.18 0.09 -0.81 -0.55 8.29 6.84 2b3vA1 TYR 100 HA -0.93 0.30 1.00 -0.75 4.56 4.17 2b3vA1 TYR 100 HB2 -0.30 0.00 0.01 -0.04 3.06 2.73 2b3vA1 TYR 100 HB3 -0.37 -0.07 0.10 -0.04 2.98 2.60 2b3vA1 TYR 100 HD2 -0.17 -0.04 -0.04 -0.04 7.15 6.86 2b3vA1 TYR 100 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2b3vA1 ARG 101 H -0.32 0.57 -0.03 -0.55 8.46 8.13 2b3vA1 ARG 101 HA -0.25 -0.08 0.58 -0.75 4.34 3.84 2b3vA1 ARG 101 HB2 -0.17 0.16 0.06 -0.04 1.90 1.90 2b3vA1 ARG 101 HB3 -0.20 -0.11 0.10 -0.04 1.80 1.54 2b3vA1 ARG 101 HG2 -0.37 -0.13 -0.00 -0.04 1.67 1.12 2b3vA1 ARG 101 HG3 -0.30 0.04 -0.24 -0.04 1.67 1.13 2b3vA1 ARG 101 HD2 -0.22 0.01 0.05 -0.04 3.22 3.03 2b3vA1 ARG 101 HD3 -0.32 -0.09 0.05 -0.04 3.22 2.82 2b3vA1 GLY 102 H -0.07 0.05 0.17 -0.55 8.43 8.03 2b3vA1 GLY 102 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 2b3vA1 GLY 102 HA3 0.11 0.17 0.42 -0.51 4.01 4.20 2b3vA1 PHE 103 H 0.19 -0.07 -0.25 -0.55 8.34 7.65 2b3vA1 PHE 103 HA 0.02 0.27 0.79 -0.75 4.62 4.94 2b3vA1 PHE 103 HB2 -0.08 0.01 -0.02 -0.04 3.15 3.02 2b3vA1 PHE 103 HB3 0.04 0.03 0.03 -0.04 3.06 3.12 2b3vA1 PHE 103 HD2 -0.00 -0.10 -0.45 -0.04 7.28 6.69 2b3vA1 PHE 103 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.20 2b3vA1 PHE 103 HZ -0.11 -0.02 0.00 -0.04 7.32 7.14 2b3vA1 GLY 104 H 0.09 -0.12 0.03 -0.55 8.43 7.89 2b3vA1 GLY 104 HA2 0.14 -0.01 0.25 -0.51 4.01 3.87 2b3vA1 GLY 104 HA3 0.22 0.35 0.74 -0.51 4.01 4.81 2b3vA1 ILE 105 H -0.18 0.07 -0.06 -0.55 8.25 7.53 2b3vA1 ILE 105 HA -0.81 0.20 0.31 -0.75 4.18 3.12 2b3vA1 ILE 105 HB -0.34 -0.04 0.08 -0.04 1.89 1.55 2b3vA1 ILE 105 HG12 -1.87 0.05 -0.11 -0.04 1.49 -0.49 2b3vA1 ILE 105 HG13 -0.91 -0.00 -0.10 -0.04 1.21 0.16 2b3vA1 ILE 105 HG23 -0.23 0.01 -0.26 -0.04 0.93 0.41 2b3vA1 ILE 105 HD13 -0.28 0.06 -0.06 -0.04 0.88 0.56 2b3vA1 GLY 106 H -0.13 0.03 -0.05 -0.55 8.43 7.74 2b3vA1 GLY 106 HA2 0.16 0.12 0.31 -0.51 4.01 4.09 2b3vA1 GLY 106 HA3 -0.15 0.07 0.22 -0.51 4.01 3.64 2b3vA1 SER 107 H 0.19 -0.01 -0.37 -0.55 8.46 7.72 2b3vA1 SER 107 HA 0.25 0.10 0.31 -0.75 4.49 4.39 2b3vA1 SER 107 HB2 0.15 0.09 0.03 -0.04 3.95 4.18 2b3vA1 SER 107 HB3 0.08 0.07 -0.06 -0.04 3.93 3.99 2b3vA1 GLU 108 H 0.19 0.38 -0.33 -0.55 8.60 8.28 2b3vA1 GLU 108 HA 0.12 0.06 0.45 -0.75 4.29 4.16 2b3vA1 GLU 108 HB2 0.38 0.11 0.09 -0.04 2.09 2.63 2b3vA1 GLU 108 HB3 0.38 0.06 0.07 -0.04 1.99 2.46 2b3vA1 GLU 108 HG2 0.26 0.03 -0.05 -0.04 2.34 2.54 2b3vA1 GLU 108 HG3 0.18 -0.04 -0.11 -0.04 2.34 2.33 2b3vA1 ILE 109 H 0.14 0.55 -0.13 -0.55 8.25 8.27 2b3vA1 ILE 109 HA 0.05 0.02 0.36 -0.75 4.18 3.86 2b3vA1 ILE 109 HB 0.22 0.08 0.08 -0.04 1.89 2.23 2b3vA1 ILE 109 HG12 0.10 -0.03 -0.21 -0.04 1.49 1.31 2b3vA1 ILE 109 HG13 0.10 0.17 -0.07 -0.04 1.21 1.38 2b3vA1 ILE 109 HG23 -0.12 -0.00 -0.23 -0.04 0.93 0.54 2b3vA1 ILE 109 HD13 0.16 -0.04 -0.30 -0.04 0.88 0.65 2b3vA1 LEU 110 H 0.10 0.56 -0.23 -0.55 8.37 8.24 2b3vA1 LEU 110 HA -0.19 0.01 0.29 -0.75 4.35 3.70 2b3vA1 LEU 110 HB2 0.11 -0.00 0.05 -0.04 1.64 1.76 2b3vA1 LEU 110 HB3 0.03 0.12 0.05 -0.04 1.64 1.80 2b3vA1 LEU 110 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 2b3vA1 LEU 110 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.70 2b3vA1 LEU 110 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2b3vA1 LYS 111 H 0.03 0.36 -0.33 -0.55 8.42 7.93 2b3vA1 LYS 111 HA -0.01 0.04 0.45 -0.75 4.32 4.04 2b3vA1 LYS 111 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 2b3vA1 LYS 111 HB3 0.04 0.14 0.19 -0.04 1.79 2.11 2b3vA1 LYS 111 HG2 0.01 0.01 -0.30 -0.04 1.46 1.13 2b3vA1 LYS 111 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 2b3vA1 LYS 111 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2b3vA1 LYS 111 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2b3vA1 LYS 111 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2b3vA1 LYS 111 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2b3vA1 ASN 112 H 0.00 0.58 -0.13 -0.55 8.53 8.44 2b3vA1 ASN 112 HA -0.01 0.02 0.43 -0.75 4.76 4.45 2b3vA1 ASN 112 HB2 0.01 0.11 0.17 -0.04 2.88 3.12 2b3vA1 ASN 112 HB3 -0.01 -0.04 -0.10 -0.04 2.79 2.59 2b3vA1 ASN 112 HD21 0.04 0.03 -0.02 -0.04 7.03 7.03 2b3vA1 ASN 112 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2b3vA1 LEU 113 H -0.12 0.57 -0.17 -0.55 8.37 8.10 2b3vA1 LEU 113 HA -0.29 0.01 0.37 -0.75 4.35 3.69 2b3vA1 LEU 113 HB2 -0.22 0.11 0.09 -0.04 1.64 1.58 2b3vA1 LEU 113 HB3 -0.32 -0.01 -0.08 -0.04 1.64 1.19 2b3vA1 LEU 113 HG -0.25 0.11 -0.05 -0.04 1.64 1.40 2b3vA1 LEU 113 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.30 2b3vA1 LEU 113 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.15 2b3vA1 SER 114 H -0.09 0.54 -0.25 -0.55 8.46 8.11 2b3vA1 SER 114 HA -0.06 -0.01 0.33 -0.75 4.49 4.00 2b3vA1 SER 114 HB2 -0.03 0.11 0.15 -0.04 3.95 4.14 2b3vA1 SER 114 HB3 -0.03 -0.05 0.04 -0.04 3.93 3.85 2b3vA1 GLN 115 H -0.04 0.36 -0.33 -0.55 8.47 7.91 2b3vA1 GLN 115 HA -0.02 0.05 0.49 -0.75 4.36 4.13 2b3vA1 GLN 115 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 2b3vA1 GLN 115 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 2b3vA1 GLN 115 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.32 2b3vA1 GLN 115 HG3 -0.01 0.11 0.04 -0.04 2.39 2.48 2b3vA1 GLN 115 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 2b3vA1 GLN 115 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2b3vA1 VAL 116 H -0.06 0.39 -0.18 -0.55 8.24 7.85 2b3vA1 VAL 116 HA 0.01 -0.03 0.36 -0.75 4.13 3.73 2b3vA1 VAL 116 HB -0.19 0.14 0.16 -0.04 2.12 2.19 2b3vA1 VAL 116 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.79 2b3vA1 VAL 116 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 2b3vA1 ALA 117 H -0.05 0.61 -0.24 -0.55 8.40 8.17 2b3vA1 ALA 117 HA 0.09 -0.05 0.21 -0.75 4.34 3.84 2b3vA1 ALA 117 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 2b3vA1 ARG 119 HA -0.02 -0.12 0.34 -0.75 4.34 3.78 2b3vA1 ARG 119 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2b3vA1 ARG 119 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 2b3vA1 ARG 119 HG2 -0.02 0.00 -0.18 -0.04 1.67 1.43 2b3vA1 ARG 119 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.60 2b3vA1 ARG 119 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.11 2b3vA1 ARG 119 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 2b3vA1 CYS 120 H -0.02 0.57 -1.04 -0.55 8.50 7.46 2b3vA1 CYS 120 HA -0.12 0.03 0.60 -0.75 4.58 4.33 2b3vA1 CYS 120 HB2 -0.20 -0.03 0.02 -0.04 2.97 2.73 2b3vA1 CYS 120 HB3 -0.09 0.08 0.02 -0.04 2.97 2.93 2b3vA1 ARG 121 H -0.04 0.20 0.11 -0.55 8.46 8.18 2b3vA1 ARG 121 HA -0.03 0.02 0.26 -0.75 4.34 3.84 2b3vA1 ARG 121 HB2 -0.04 0.14 -0.17 -0.04 1.90 1.78 2b3vA1 ARG 121 HB3 -0.03 -0.09 0.24 -0.04 1.80 1.89 2b3vA1 ARG 121 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 2b3vA1 ARG 121 HG3 -0.03 0.08 -0.11 -0.04 1.67 1.57 2b3vA1 ARG 121 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2b3vA1 ARG 121 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2b3vA1 CYS 122 H -0.02 0.71 -0.03 -0.55 8.50 8.61 2b3vA1 CYS 122 HA -0.02 0.09 0.50 -0.75 4.58 4.39 2b3vA1 CYS 122 HB2 0.03 -0.02 0.03 -0.04 2.97 2.97 2b3vA1 CYS 122 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 2b3vA1 SER 123 H -0.05 0.47 0.22 -0.55 8.46 8.56 2b3vA1 SER 123 HA -0.02 0.14 0.62 -0.75 4.49 4.49 2b3vA1 SER 123 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 2b3vA1 SER 123 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 2b3vA1 SER 124 H -0.06 0.22 -0.13 -0.55 8.46 7.94 2b3vA1 SER 124 HA -0.02 0.19 0.42 -0.75 4.49 4.33 2b3vA1 SER 124 HB2 0.01 0.14 -0.29 -0.04 3.95 3.77 2b3vA1 SER 124 HB3 -0.12 -0.06 -0.12 -0.04 3.93 3.59 2b3vA1 HIS 126 HA -0.40 -0.07 0.30 -0.75 4.63 3.70 2b3vA1 HIS 126 HB2 0.05 -0.01 -0.04 -0.04 3.26 3.23 2b3vA1 HIS 126 HB3 -0.08 -0.05 -0.05 -0.04 3.20 2.98 2b3vA1 HIS 126 HD2 -0.14 0.01 0.03 -0.04 6.97 6.83 2b3vA1 HIS 126 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.54 2b3vA1 PHE 127 H -0.62 0.20 0.18 -0.55 8.34 7.55 2b3vA1 PHE 127 HA -0.60 0.12 0.52 -0.75 4.62 3.90 2b3vA1 PHE 127 HB2 -0.25 0.03 0.07 -0.04 3.15 2.95 2b3vA1 PHE 127 HB3 -0.40 0.17 0.13 -0.04 3.06 2.92 2b3vA1 PHE 127 HD2 -0.38 0.10 -0.39 -0.04 7.28 6.58 2b3vA1 PHE 127 HE2 -0.76 0.00 -0.10 -0.04 7.38 6.48 2b3vA1 PHE 127 HZ -0.41 -0.01 -0.07 -0.04 7.32 6.80 2b3vA1 LEU 128 H 0.07 0.28 0.18 -0.55 8.37 8.35 2b3vA1 LEU 128 HA -0.02 0.13 0.88 -0.75 4.35 4.59 2b3vA1 LEU 128 HB2 0.11 0.06 0.10 -0.04 1.64 1.86 2b3vA1 LEU 128 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 2b3vA1 LEU 128 HG 0.17 -0.01 -0.12 -0.04 1.64 1.64 2b3vA1 LEU 128 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 2b3vA1 LEU 128 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 2b3vA1 VAL 129 H 0.00 0.24 0.13 -0.55 8.24 8.06 2b3vA1 VAL 129 HA 0.05 0.16 0.83 -0.75 4.13 4.43 2b3vA1 VAL 129 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 2b3vA1 VAL 129 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 2b3vA1 VAL 129 HG23 0.23 0.03 -0.30 -0.04 0.95 0.88 2b3vA1 ALA 130 H -0.16 0.16 0.11 -0.55 8.40 7.96 2b3vA1 ALA 130 HA -0.11 0.07 0.47 -0.75 4.34 4.01 2b3vA1 ALA 130 HB3 -0.52 0.02 0.13 -0.04 1.41 1.00 2b3vA1 GLU 131 H -0.09 0.15 0.21 -0.55 8.60 8.34 2b3vA1 GLU 131 HA -0.08 0.13 0.34 -0.75 4.29 3.93 2b3vA1 GLU 131 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 2b3vA1 GLU 131 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 2b3vA1 GLU 131 HG2 0.11 -0.05 0.13 -0.04 2.34 2.49 2b3vA1 GLU 131 HG3 0.17 0.01 -0.07 -0.04 2.34 2.41 2b3vA1 TRP 132 H -0.32 0.05 -0.23 -0.55 7.97 6.92 2b3vA1 TRP 132 HA 0.03 0.16 0.59 -0.75 4.62 4.65 2b3vA1 TRP 132 HB2 0.02 0.02 0.11 -0.04 3.23 3.34 2b3vA1 TRP 132 HB3 0.02 0.01 0.08 -0.04 3.23 3.29 2b3vA1 TRP 132 HD1 0.02 -0.01 0.03 -0.04 7.22 7.22 2b3vA1 TRP 132 HE1 0.04 0.05 0.03 -0.04 10.20 10.27 2b3vA1 TRP 132 HE3 0.04 -0.05 -0.44 -0.04 7.59 7.10 2b3vA1 TRP 132 HZ2 0.03 0.07 0.02 -0.04 7.44 7.51 2b3vA1 TRP 132 HZ3 0.07 -0.03 -0.02 -0.04 7.13 7.11 2b3vA1 TRP 132 HH2 0.08 0.05 0.01 -0.04 7.19 7.28 2b3vA1 ASN 133 H -0.94 0.43 -0.43 -0.55 8.53 7.05 2b3vA1 ASN 133 HA -0.15 0.13 0.56 -0.75 4.76 4.55 2b3vA1 ASN 133 HB2 -1.72 -0.02 0.11 -0.04 2.88 1.20 2b3vA1 ASN 133 HB3 -0.49 0.06 0.19 -0.04 2.79 2.51 2b3vA1 ASN 133 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 2b3vA1 ASN 133 HD22 -0.28 0.01 0.08 -0.04 7.74 7.51 2b3vA1 GLU 134 H 0.09 0.52 0.01 -0.55 8.60 8.68 2b3vA1 GLU 134 HA 0.03 0.03 0.27 -0.75 4.29 3.87 2b3vA1 GLU 134 HB2 0.08 0.09 0.13 -0.04 2.09 2.35 2b3vA1 GLU 134 HB3 0.08 0.03 0.08 -0.04 1.99 2.14 2b3vA1 GLU 134 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 2b3vA1 GLU 134 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.24 2b3vA1 PRO 135 HA 0.05 0.08 0.43 -0.51 4.44 4.48 2b3vA1 PRO 135 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2b3vA1 PRO 135 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 2b3vA1 PRO 135 HG2 0.14 0.08 0.05 -0.04 2.03 2.26 2b3vA1 PRO 135 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2b3vA1 PRO 135 HD2 0.11 0.02 -0.16 -0.04 3.68 3.61 2b3vA1 PRO 135 HD3 0.13 0.12 0.13 -0.04 3.65 3.98 2b3vA1 SER 136 H -0.03 0.26 -0.15 -0.55 8.46 7.99 2b3vA1 SER 136 HA -0.10 0.04 0.51 -0.75 4.49 4.19 2b3vA1 SER 136 HB2 -0.08 0.08 0.14 -0.04 3.95 4.05 2b3vA1 SER 136 HB3 0.02 0.03 -0.01 -0.04 3.93 3.93 2b3vA1 ILE 137 H 0.04 0.49 -0.13 -0.55 8.25 8.09 2b3vA1 ILE 137 HA 0.21 0.05 0.35 -0.75 4.18 4.04 2b3vA1 ILE 137 HB 0.05 0.05 0.08 -0.04 1.89 2.02 2b3vA1 ILE 137 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.35 2b3vA1 ILE 137 HG13 -0.03 0.14 -0.19 -0.04 1.21 1.09 2b3vA1 ILE 137 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.79 2b3vA1 ILE 137 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.67 2b3vA1 ASN 138 H 0.08 0.68 -0.11 -0.55 8.53 8.63 2b3vA1 ASN 138 HA 0.06 0.02 0.34 -0.75 4.76 4.43 2b3vA1 ASN 138 HB2 0.07 0.11 0.15 -0.04 2.88 3.17 2b3vA1 ASN 138 HB3 0.05 -0.03 -0.03 -0.04 2.79 2.74 2b3vA1 ASN 138 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 2b3vA1 ASN 138 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.68 2b3vA1 PHE 139 H 0.16 0.50 -0.15 -0.55 8.34 8.30 2b3vA1 PHE 139 HA -0.05 -0.01 0.37 -0.75 4.62 4.17 2b3vA1 PHE 139 HB2 -0.14 0.02 0.13 -0.04 3.15 3.12 2b3vA1 PHE 139 HB3 -0.25 0.12 0.19 -0.04 3.06 3.08 2b3vA1 PHE 139 HD2 -0.51 0.04 -0.09 -0.04 7.28 6.68 2b3vA1 PHE 139 HE2 -0.08 -0.04 -0.12 -0.04 7.38 7.10 2b3vA1 PHE 139 HZ 0.02 -0.04 -0.47 -0.04 7.32 6.79 2b3vA1 TYR 140 H 0.25 0.62 -0.19 -0.55 8.29 8.42 2b3vA1 TYR 140 HA -0.04 0.04 0.41 -0.75 4.56 4.23 2b3vA1 TYR 140 HB2 0.19 0.11 0.12 -0.04 3.06 3.43 2b3vA1 TYR 140 HB3 0.26 -0.05 -0.08 -0.04 2.98 3.07 2b3vA1 TYR 140 HD2 0.10 0.02 -0.09 -0.04 7.15 7.13 2b3vA1 TYR 140 HE2 -0.21 -0.02 -0.09 -0.04 6.85 6.49 2b3vA1 LYS 141 H 0.16 0.71 -0.06 -0.55 8.42 8.67 2b3vA1 LYS 141 HA 0.08 0.07 0.46 -0.75 4.32 4.17 2b3vA1 LYS 141 HB2 0.06 0.03 0.07 -0.04 1.87 2.00 2b3vA1 LYS 141 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 2b3vA1 LYS 141 HG2 0.05 0.13 -0.18 -0.04 1.46 1.43 2b3vA1 LYS 141 HG3 0.09 0.02 -0.06 -0.04 1.46 1.47 2b3vA1 LYS 141 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.57 2b3vA1 LYS 141 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2b3vA1 LYS 141 HE2 -0.00 -0.04 -0.16 -0.04 2.99 2.74 2b3vA1 LYS 141 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 2b3vA1 ARG 142 H -0.00 0.55 -0.31 -0.55 8.46 8.15 2b3vA1 ARG 142 HA -0.01 0.02 0.51 -0.75 4.34 4.11 2b3vA1 ARG 142 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 2b3vA1 ARG 142 HB3 -0.09 0.13 0.11 -0.04 1.80 1.91 2b3vA1 ARG 142 HG2 -0.07 0.01 -0.09 -0.04 1.67 1.47 2b3vA1 ARG 142 HG3 -0.03 -0.03 0.11 -0.04 1.67 1.68 2b3vA1 ARG 142 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2b3vA1 ARG 142 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2b3vA1 ARG 143 H -0.06 0.33 -0.50 -0.55 8.46 7.68 2b3vA1 ARG 143 HA -0.06 0.16 0.85 -0.75 4.34 4.52 2b3vA1 ARG 143 HB2 -0.14 0.08 0.15 -0.04 1.90 1.95 2b3vA1 ARG 143 HB3 -0.09 -0.04 0.19 -0.04 1.80 1.82 2b3vA1 ARG 143 HG2 -0.17 -0.03 -0.03 -0.04 1.67 1.39 2b3vA1 ARG 143 HG3 -0.26 -0.04 -0.22 -0.04 1.67 1.11 2b3vA1 ARG 143 HD2 -1.06 0.12 -0.06 -0.04 3.22 2.17 2b3vA1 ARG 143 HD3 -0.39 -0.03 -0.03 -0.04 3.22 2.72 2b3vA1 GLY 144 H 0.00 0.33 -0.49 -0.55 8.43 7.73 2b3vA1 GLY 144 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2b3vA1 GLY 144 HA3 0.01 0.10 0.54 -0.51 4.01 4.15 2b3vA1 ALA 145 H 0.07 0.34 -0.19 -0.55 8.40 8.07 2b3vA1 ALA 145 HA 0.02 0.05 0.39 -0.75 4.34 4.05 2b3vA1 ALA 145 HB3 0.14 -0.02 -0.22 -0.04 1.41 1.26 2b3vA1 SER 146 H -0.08 0.24 0.20 -0.55 8.46 8.27 2b3vA1 SER 146 HA -0.02 0.12 0.74 -0.75 4.49 4.57 2b3vA1 SER 146 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.92 2b3vA1 SER 146 HB3 -0.02 0.11 -0.09 -0.04 3.93 3.89 2b3vA1 ASP 147 H -0.04 0.10 0.12 -0.55 8.40 8.03 2b3vA1 ASP 147 HA -0.11 0.08 0.48 -0.75 4.63 4.33 2b3vA1 ASP 147 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.64 2b3vA1 ASP 147 HB3 -0.05 0.02 0.01 -0.04 2.70 2.64 2b3vA1 LEU 148 H -0.14 0.19 0.20 -0.55 8.37 8.07 2b3vA1 LEU 148 HA -0.12 0.16 0.91 -0.75 4.35 4.55 2b3vA1 LEU 148 HB2 -0.32 0.14 0.05 -0.04 1.64 1.47 2b3vA1 LEU 148 HB3 -0.25 0.01 0.20 -0.04 1.64 1.56 2b3vA1 LEU 148 HG -0.22 -0.14 -0.09 -0.04 1.64 1.15 2b3vA1 LEU 148 HD13 -0.15 -0.01 0.07 -0.04 0.93 0.80 2b3vA1 LEU 148 HD23 -0.76 0.03 -0.01 -0.04 0.89 0.11 2b3vA1 SER 149 H -0.05 0.24 0.10 -0.55 8.46 8.21 2b3vA1 SER 149 HA -0.02 0.18 0.85 -0.75 4.49 4.75 2b3vA1 SER 149 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2b3vA1 SER 149 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 2b3vA1 SER 150 H -0.07 0.08 -0.14 -0.55 8.46 7.78 2b3vA1 SER 150 HA 0.01 0.12 0.35 -0.75 4.49 4.21 2b3vA1 SER 150 HB2 -0.12 0.04 0.08 -0.04 3.95 3.90 2b3vA1 SER 150 HB3 -0.08 -0.04 0.08 -0.04 3.93 3.86 2b3vA1 GLU 151 H -0.05 0.03 -0.47 -0.55 8.60 7.56 2b3vA1 GLU 151 HA -0.19 0.20 0.66 -0.75 4.29 4.21 2b3vA1 GLU 151 HB2 -0.09 -0.03 -0.05 -0.04 2.09 1.87 2b3vA1 GLU 151 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.87 2b3vA1 GLU 151 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.26 2b3vA1 GLU 151 HG3 -0.05 -0.00 -0.05 -0.04 2.34 2.19 2b3vA1 GLU 152 H 0.11 0.26 -0.08 -0.55 8.60 8.34 2b3vA1 GLU 152 HA 0.13 0.15 0.82 -0.75 4.29 4.64 2b3vA1 GLU 152 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 2b3vA1 GLU 152 HB3 0.07 0.03 0.02 -0.04 1.99 2.06 2b3vA1 GLU 152 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 2b3vA1 GLU 152 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 2b3vA1 GLY 153 H 0.06 0.13 0.22 -0.55 8.43 8.30 2b3vA1 GLY 153 HA2 -0.07 -0.03 0.32 -0.51 4.01 3.72 2b3vA1 GLY 153 HA3 -0.09 0.15 0.66 -0.51 4.01 4.23 2b3vA1 TRP 154 H 0.21 0.18 0.04 -0.55 7.97 7.85 2b3vA1 TRP 154 HA -0.02 0.16 0.94 -0.75 4.62 4.94 2b3vA1 TRP 154 HB2 -0.04 0.22 0.01 -0.04 3.23 3.37 2b3vA1 TRP 154 HB3 -0.04 -0.03 -0.04 -0.04 3.23 3.08 2b3vA1 TRP 154 HD1 -0.01 0.09 -0.80 -0.04 7.22 6.46 2b3vA1 TRP 154 HE1 0.02 -0.02 -0.09 -0.04 10.20 10.07 2b3vA1 TRP 154 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 2b3vA1 TRP 154 HZ2 0.05 -0.03 -0.02 -0.04 7.44 7.40 2b3vA1 TRP 154 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.08 2b3vA1 TRP 154 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.13 2b3vA1 ARG 155 H 0.09 0.20 0.14 -0.55 8.46 8.34 2b3vA1 ARG 155 HA -0.13 0.15 0.95 -0.75 4.34 4.56 2b3vA1 ARG 155 HB2 -0.29 -0.01 0.07 -0.04 1.90 1.62 2b3vA1 ARG 155 HB3 -0.60 0.04 -0.03 -0.04 1.80 1.17 2b3vA1 ARG 155 HG2 -0.08 0.03 -0.09 -0.04 1.67 1.49 2b3vA1 ARG 155 HG3 -0.04 -0.04 -0.27 -0.04 1.67 1.27 2b3vA1 ARG 155 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 2b3vA1 ARG 155 HD3 0.10 0.00 -0.04 -0.04 3.22 3.24 2b3vA1 LEU 156 H -0.22 0.15 0.13 -0.55 8.37 7.88 2b3vA1 LEU 156 HA -0.12 0.13 0.74 -0.75 4.35 4.35 2b3vA1 LEU 156 HB2 -0.06 0.01 0.04 -0.04 1.64 1.59 2b3vA1 LEU 156 HB3 -0.09 -0.04 0.14 -0.04 1.64 1.61 2b3vA1 LEU 156 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 2b3vA1 LEU 156 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 2b3vA1 LEU 156 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 2b3vA1 PHE 157 H 0.05 0.20 0.19 -0.55 8.34 8.23 2b3vA1 PHE 157 HA 0.01 0.21 1.01 -0.75 4.62 5.09 2b3vA1 PHE 157 HB2 0.02 0.00 0.01 -0.04 3.15 3.14 2b3vA1 PHE 157 HB3 -0.00 0.02 0.04 -0.04 3.06 3.08 2b3vA1 PHE 157 HD2 0.02 0.01 -0.01 -0.04 7.28 7.27 2b3vA1 PHE 157 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2b3vA1 PHE 157 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 2b3vA1 LYS 158 H 0.19 0.26 0.20 -0.55 8.42 8.51 2b3vA1 LYS 158 HA 0.07 0.20 0.76 -0.75 4.32 4.60 2b3vA1 LYS 158 HB2 0.04 -0.00 -0.01 -0.04 1.87 1.87 2b3vA1 LYS 158 HB3 0.05 0.07 -0.20 -0.04 1.79 1.68 2b3vA1 LYS 158 HG2 0.07 -0.00 0.01 -0.04 1.46 1.51 2b3vA1 LYS 158 HG3 0.06 -0.07 -0.24 -0.04 1.46 1.16 2b3vA1 LYS 158 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 2b3vA1 LYS 158 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 2b3vA1 LYS 158 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2b3vA1 LYS 158 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.89 2b3vA1 ILE 159 H 0.04 0.32 0.04 -0.55 8.25 8.10 2b3vA1 ILE 159 HA 0.01 0.11 0.75 -0.75 4.18 4.29 2b3vA1 ILE 159 HB 0.03 0.02 0.12 -0.04 1.89 2.02 2b3vA1 ILE 159 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.44 2b3vA1 ILE 159 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.71 2b3vA1 ILE 159 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 2b3vA1 ILE 159 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.78 2b3vA1 ASP 160 H 0.13 0.13 0.04 -0.55 8.40 8.15 2b3vA1 ASP 160 HA 0.05 0.21 0.59 -0.75 4.63 4.73 2b3vA1 ASP 160 HB2 0.15 0.00 0.11 -0.04 2.71 2.93 2b3vA1 ASP 160 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 2b3vA1 LYS 161 H 0.02 0.19 0.17 -0.55 8.42 8.25 2b3vA1 LYS 161 HA 0.01 0.13 0.37 -0.75 4.32 4.06 2b3vA1 LYS 161 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2b3vA1 LYS 161 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 2b3vA1 LYS 161 HG2 -0.03 0.01 -0.22 -0.04 1.46 1.18 2b3vA1 LYS 161 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2b3vA1 LYS 161 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2b3vA1 LYS 161 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2b3vA1 LYS 161 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2b3vA1 LYS 161 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2b3vA1 GLU 162 H -0.03 0.05 -0.25 -0.55 8.60 7.84 2b3vA1 GLU 162 HA -0.12 0.10 0.39 -0.75 4.29 3.90 2b3vA1 GLU 162 HB2 -0.14 0.01 0.08 -0.04 2.09 1.99 2b3vA1 GLU 162 HB3 -0.30 -0.06 0.05 -0.04 1.99 1.64 2b3vA1 GLU 162 HG2 -0.66 0.04 -0.28 -0.04 2.34 1.40 2b3vA1 GLU 162 HG3 -0.25 0.02 0.00 -0.04 2.34 2.08 2b3vA1 TYR 163 H 0.05 0.17 -0.16 -0.55 8.29 7.80 2b3vA1 TYR 163 HA -0.01 0.08 0.52 -0.75 4.56 4.40 2b3vA1 TYR 163 HB2 -0.00 0.02 0.04 -0.04 3.06 3.07 2b3vA1 TYR 163 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 2b3vA1 TYR 163 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.11 2b3vA1 TYR 163 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2b3vA1 LEU 164 H 0.07 0.32 -0.22 -0.55 8.37 8.00 2b3vA1 LEU 164 HA 0.04 0.06 0.39 -0.75 4.35 4.09 2b3vA1 LEU 164 HB2 0.01 -0.02 0.10 -0.04 1.64 1.70 2b3vA1 LEU 164 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2b3vA1 LEU 164 HG 0.05 0.08 -0.31 -0.04 1.64 1.42 2b3vA1 LEU 164 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2b3vA1 LEU 164 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 2b3vA1 LEU 165 H -0.01 0.57 -0.09 -0.55 8.37 8.29 2b3vA1 LEU 165 HA -0.01 0.02 0.32 -0.75 4.35 3.92 2b3vA1 LEU 165 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.61 2b3vA1 LEU 165 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 2b3vA1 LEU 165 HG -0.03 0.03 -0.30 -0.04 1.64 1.30 2b3vA1 LEU 165 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2b3vA1 LEU 165 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.75 2b3vA1 LYS 166 H -0.04 0.33 -0.25 -0.55 8.42 7.91 2b3vA1 LYS 166 HA -0.02 -0.02 0.19 -0.75 4.32 3.72 2b3vA1 LYS 166 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.82 2b3vA1 LYS 166 HB3 0.02 0.10 0.15 -0.04 1.79 2.03 2b3vA1 LYS 166 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2b3vA1 LYS 166 HG3 0.00 -0.04 0.06 -0.04 1.46 1.45 2b3vA1 LYS 166 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 2b3vA1 LYS 166 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2b3vA1 LYS 166 HE2 0.20 -0.04 0.01 -0.04 2.99 3.12 2b3vA1 LYS 166 HE3 0.14 0.07 0.03 -0.04 2.99 3.18 2b3vA1 ALA 168 HA 0.00 -0.13 0.34 -0.75 4.34 3.80 2b3vA1 ALA 168 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 2b3vA1 THR 169 H -0.00 0.55 -1.06 -0.55 8.28 7.23 2b3vA1 THR 169 HA -0.00 0.17 1.03 -0.75 4.39 4.84 2b3vA1 THR 169 HB -0.01 -0.13 0.18 -0.04 4.32 4.32 2b3vA1 THR 169 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 2b3vA1 GLU 170 H 0.00 0.20 0.04 -0.55 8.60 8.29 2b3vA1 GLU 170 HA 0.00 0.08 0.38 -0.75 4.29 4.00 2b3vA1 GLU 170 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2b3vA1 GLU 170 HB3 0.01 -0.07 0.06 -0.04 1.99 1.94 2b3vA1 GLU 170 HG2 0.01 -0.08 0.03 -0.04 2.34 2.25 2b3vA1 GLU 170 HG3 0.01 0.34 0.05 -0.04 2.34 2.70