============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 25 1.000 -8.343 55.634 15.674 -99.200 -91.000 PHE 40 1.000 13.056 43.632 13.730 -99.200 -91.000 PHE 45 1.000 12.783 43.855 26.149 -99.200 -91.000 TYR 46 0.840 8.790 45.390 20.610 -99.200 -91.000 HIS 47 0.900 7.968 37.957 19.065 -99.200 -91.000 TYR 61 0.840 1.804 49.234 14.182 -99.200 -91.000 TYR 64 0.840 3.183 38.239 17.646 -99.200 -91.000 TYR 65 0.840 2.831 42.063 24.855 -99.200 -91.000 PHE 66 1.000 4.988 34.287 21.493 -99.200 -91.000 TYR 68 0.840 1.528 29.927 31.038 -99.200 -91.000 TRP 71 1.040 -8.514 29.371 35.041 -99.200 -91.000 TRP6 71 1.020 -10.697 28.627 35.550 -99.200 -91.000 TYR 77 0.840 -2.393 42.348 25.518 -99.200 -91.000 TYR 82 0.840 -2.865 53.512 12.076 -99.200 -91.000 TYR 86 0.840 -3.540 51.925 1.380 -99.200 -91.000 PHE 111 1.000 -5.843 36.269 18.387 -99.200 -91.000 TRP 118 1.040 -12.189 56.159 22.771 -99.200 -91.000 TRP6 118 1.020 -11.196 56.000 20.611 -99.200 -91.000 TYR 125 0.840 -10.533 44.100 17.887 -99.200 -91.000 TRP 139 1.040 -11.947 39.273 33.898 -99.200 -91.000 TRP6 139 1.020 -10.562 38.619 35.708 -99.200 -91.000 HIS 140 0.900 -13.907 47.757 36.384 -99.200 -91.000 PHE 141 1.000 -7.173 45.139 30.713 -99.200 -91.000 PHE 142 1.000 -8.023 48.892 39.669 -99.200 -91.000 PHE 144 1.000 -1.216 49.208 41.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2beiA1 SER 3 HA 0.01 -0.06 0.21 -0.75 4.49 3.90 2beiA1 SER 3 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 2beiA1 SER 3 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2beiA1 VAL 4 H 0.00 0.16 0.15 -0.55 8.24 8.00 2beiA1 VAL 4 HA -0.02 0.31 0.97 -0.75 4.13 4.64 2beiA1 VAL 4 HB -0.00 -0.03 0.01 -0.04 2.12 2.05 2beiA1 VAL 4 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 2beiA1 VAL 4 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2beiA1 ARG 5 H -0.01 0.65 0.33 -0.55 8.46 8.87 2beiA1 ARG 5 HA -0.00 0.15 0.76 -0.75 4.34 4.49 2beiA1 ARG 5 HB2 0.00 0.04 0.03 -0.04 1.90 1.94 2beiA1 ARG 5 HB3 0.00 0.04 -0.08 -0.04 1.80 1.71 2beiA1 ARG 5 HG2 0.00 0.07 -0.02 -0.04 1.67 1.67 2beiA1 ARG 5 HG3 0.01 -0.06 -0.16 -0.04 1.67 1.42 2beiA1 ARG 5 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 2beiA1 ARG 5 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2beiA1 ILE 6 H 0.00 0.21 0.12 -0.55 8.25 8.02 2beiA1 ILE 6 HA 0.01 0.30 0.99 -0.75 4.18 4.73 2beiA1 ILE 6 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2beiA1 ILE 6 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 2beiA1 ILE 6 HG13 -0.01 0.05 -0.43 -0.04 1.21 0.78 2beiA1 ILE 6 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2beiA1 ILE 6 HD13 -0.00 -0.01 -0.27 -0.04 0.88 0.56 2beiA1 ARG 7 H 0.03 0.66 0.32 -0.55 8.46 8.91 2beiA1 ARG 7 HA 0.03 0.14 0.76 -0.75 4.34 4.52 2beiA1 ARG 7 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 2beiA1 ARG 7 HB3 0.02 0.04 -0.19 -0.04 1.80 1.63 2beiA1 ARG 7 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 2beiA1 ARG 7 HG3 0.04 -0.06 -0.16 -0.04 1.67 1.46 2beiA1 ARG 7 HD2 0.04 0.10 -0.08 -0.04 3.22 3.24 2beiA1 ARG 7 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 2beiA1 GLU 8 H 0.05 0.13 0.15 -0.55 8.60 8.39 2beiA1 GLU 8 HA 0.08 0.09 0.68 -0.75 4.29 4.38 2beiA1 GLU 8 HB2 0.07 -0.06 0.14 -0.04 2.09 2.20 2beiA1 GLU 8 HB3 0.09 0.19 0.03 -0.04 1.99 2.25 2beiA1 GLU 8 HG2 0.09 0.02 0.09 -0.04 2.34 2.51 2beiA1 GLU 8 HG3 0.07 -0.05 0.09 -0.04 2.34 2.40 2beiA1 ALA 9 H 0.08 0.54 0.34 -0.55 8.40 8.82 2beiA1 ALA 9 HA 0.13 0.00 0.52 -0.75 4.34 4.24 2beiA1 ALA 9 HB3 0.16 -0.01 -0.01 -0.04 1.41 1.50 2beiA1 LYS 10 H 0.15 0.07 0.17 -0.55 8.42 8.26 2beiA1 LYS 10 HA 0.27 0.28 0.73 -0.75 4.32 4.84 2beiA1 LYS 10 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2beiA1 LYS 10 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 2beiA1 LYS 10 HG2 0.08 0.07 0.03 -0.04 1.46 1.61 2beiA1 LYS 10 HG3 0.09 0.12 -0.30 -0.04 1.46 1.33 2beiA1 LYS 10 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 2beiA1 LYS 10 HD3 0.04 0.05 -0.02 -0.04 1.68 1.71 2beiA1 LYS 10 HE2 0.04 0.09 -0.06 -0.04 2.99 3.02 2beiA1 LYS 10 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.87 2beiA1 GLU 11 H -0.38 0.26 0.13 -0.55 8.60 8.07 2beiA1 GLU 11 HA -1.19 0.10 0.36 -0.75 4.29 2.81 2beiA1 GLU 11 HB2 -0.29 -0.00 0.09 -0.04 2.09 1.84 2beiA1 GLU 11 HB3 -0.37 -0.00 0.05 -0.04 1.99 1.62 2beiA1 GLU 11 HG2 -1.23 0.06 0.06 -0.04 2.34 1.18 2beiA1 GLU 11 HG3 -0.45 0.02 0.10 -0.04 2.34 1.98 2beiA1 GLY 12 H -0.13 0.10 -0.28 -0.55 8.43 7.58 2beiA1 GLY 12 HA2 -0.08 0.08 0.38 -0.51 4.01 3.88 2beiA1 GLY 12 HA3 -0.05 0.08 0.26 -0.51 4.01 3.79 2beiA1 ASP 13 H -0.02 0.57 -0.42 -0.55 8.40 7.99 2beiA1 ASP 13 HA 0.01 0.11 0.59 -0.75 4.63 4.59 2beiA1 ASP 13 HB2 0.12 0.18 0.04 -0.04 2.71 3.01 2beiA1 ASP 13 HB3 0.06 -0.06 0.08 -0.04 2.70 2.74 2beiA1 CYS 14 H -0.03 0.53 -0.27 -0.55 8.50 8.18 2beiA1 CYS 14 HA 0.06 0.02 0.24 -0.75 4.58 4.15 2beiA1 CYS 14 HB2 -0.04 0.09 0.12 -0.04 2.97 3.11 2beiA1 CYS 14 HB3 0.02 -0.05 0.02 -0.04 2.97 2.93 2beiA1 GLY 15 H -0.02 0.22 -0.18 -0.55 8.43 7.90 2beiA1 GLY 15 HA2 -0.02 0.03 0.52 -0.51 4.01 4.03 2beiA1 GLY 15 HA3 -0.01 0.10 0.28 -0.51 4.01 3.86 2beiA1 ASP 16 H -0.01 0.17 -0.15 -0.55 8.40 7.86 2beiA1 ASP 16 HA -0.01 0.07 0.46 -0.75 4.63 4.39 2beiA1 ASP 16 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 2beiA1 ASP 16 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2beiA1 ILE 17 H -0.03 0.67 -0.07 -0.55 8.25 8.27 2beiA1 ILE 17 HA -0.24 0.02 0.42 -0.75 4.18 3.64 2beiA1 ILE 17 HB -0.02 0.05 0.03 -0.04 1.89 1.91 2beiA1 ILE 17 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 2beiA1 ILE 17 HG13 0.01 0.08 -0.01 -0.04 1.21 1.25 2beiA1 ILE 17 HG23 -0.24 -0.01 -0.16 -0.04 0.93 0.48 2beiA1 ILE 17 HD13 0.13 -0.03 -0.20 -0.04 0.88 0.74 2beiA1 LEU 18 H -0.06 0.61 -0.18 -0.55 8.37 8.20 2beiA1 LEU 18 HA -0.10 0.01 0.38 -0.75 4.35 3.89 2beiA1 LEU 18 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 2beiA1 LEU 18 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 2beiA1 LEU 18 HG -0.03 0.00 -0.18 -0.04 1.64 1.39 2beiA1 LEU 18 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2beiA1 LEU 18 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2beiA1 ARG 19 H -0.06 0.47 -0.18 -0.55 8.46 8.14 2beiA1 ARG 19 HA -0.04 0.02 0.44 -0.75 4.34 4.00 2beiA1 ARG 19 HB2 -0.02 0.14 0.18 -0.04 1.90 2.15 2beiA1 ARG 19 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.73 2beiA1 ARG 19 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2beiA1 ARG 19 HG3 -0.02 0.05 0.08 -0.04 1.67 1.73 2beiA1 ARG 19 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2beiA1 ARG 19 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2beiA1 LEU 20 H -0.13 0.47 -0.24 -0.55 8.37 7.92 2beiA1 LEU 20 HA -0.09 0.03 0.41 -0.75 4.35 3.94 2beiA1 LEU 20 HB2 -0.31 0.06 0.04 -0.04 1.64 1.40 2beiA1 LEU 20 HB3 0.22 -0.08 -0.08 -0.04 1.64 1.66 2beiA1 LEU 20 HG 0.02 0.15 -0.02 -0.04 1.64 1.74 2beiA1 LEU 20 HD13 0.15 -0.01 -0.29 -0.04 0.93 0.74 2beiA1 LEU 20 HD23 0.25 -0.00 -0.13 -0.04 0.89 0.97 2beiA1 ILE 21 H -0.31 0.72 -0.09 -0.55 8.25 8.02 2beiA1 ILE 21 HA -0.00 -0.01 0.50 -0.75 4.18 3.91 2beiA1 ILE 21 HB -0.13 0.12 0.15 -0.04 1.89 1.98 2beiA1 ILE 21 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.31 2beiA1 ILE 21 HG13 -0.56 0.08 -0.00 -0.04 1.21 0.69 2beiA1 ILE 21 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2beiA1 ILE 21 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 2beiA1 ARG 22 H -0.09 0.55 -0.22 -0.55 8.46 8.15 2beiA1 ARG 22 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2beiA1 ARG 22 HB2 -0.04 0.19 0.17 -0.04 1.90 2.18 2beiA1 ARG 22 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.70 2beiA1 ARG 22 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 2beiA1 ARG 22 HG3 -0.04 0.12 0.05 -0.04 1.67 1.76 2beiA1 ARG 22 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2beiA1 ARG 22 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2beiA1 GLU 23 H -0.15 0.34 -0.27 -0.55 8.60 7.98 2beiA1 GLU 23 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2beiA1 GLU 23 HB2 -0.67 0.12 0.16 -0.04 2.09 1.66 2beiA1 GLU 23 HB3 -0.29 -0.05 -0.01 -0.04 1.99 1.60 2beiA1 GLU 23 HG2 -0.05 0.28 0.04 -0.04 2.34 2.57 2beiA1 GLU 23 HG3 0.07 -0.05 -0.04 -0.04 2.34 2.28 2beiA1 LEU 24 H -0.32 0.59 -0.09 -0.55 8.37 8.00 2beiA1 LEU 24 HA -0.05 0.00 0.37 -0.75 4.35 3.92 2beiA1 LEU 24 HB2 -0.15 -0.05 0.05 -0.04 1.64 1.45 2beiA1 LEU 24 HB3 0.03 0.08 0.15 -0.04 1.64 1.86 2beiA1 LEU 24 HG 0.11 0.04 -0.17 -0.04 1.64 1.58 2beiA1 LEU 24 HD13 0.19 -0.01 0.10 -0.04 0.93 1.17 2beiA1 LEU 24 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2beiA1 ALA 25 H -0.00 0.61 -0.13 -0.55 8.40 8.33 2beiA1 ALA 25 HA 0.08 0.10 0.35 -0.75 4.34 4.12 2beiA1 ALA 25 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2beiA1 GLU 26 H 0.04 0.50 -0.20 -0.55 8.60 8.40 2beiA1 GLU 26 HA 0.05 -0.05 0.59 -0.75 4.29 4.12 2beiA1 GLU 26 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 2beiA1 GLU 26 HB3 0.06 0.12 0.17 -0.04 1.99 2.30 2beiA1 GLU 26 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.30 2beiA1 GLU 26 HG3 0.06 0.02 -0.24 -0.04 2.34 2.15 2beiA1 PHE 27 H 0.24 0.66 0.02 -0.55 8.34 8.71 2beiA1 PHE 27 HA 0.12 -0.02 0.50 -0.75 4.62 4.46 2beiA1 PHE 27 HB2 0.24 -0.00 0.15 -0.04 3.15 3.49 2beiA1 PHE 27 HB3 0.20 0.12 0.19 -0.04 3.06 3.52 2beiA1 PHE 27 HD2 0.24 0.03 -0.07 -0.04 7.28 7.45 2beiA1 PHE 27 HE2 0.18 -0.04 0.02 -0.04 7.38 7.49 2beiA1 PHE 27 HZ 0.25 -0.07 0.02 -0.04 7.32 7.48 2beiA1 GLU 28 H 0.30 0.57 -0.23 -0.55 8.60 8.70 2beiA1 GLU 28 HA 0.52 0.01 0.58 -0.75 4.29 4.65 2beiA1 GLU 28 HB2 0.20 0.16 0.07 -0.04 2.09 2.48 2beiA1 GLU 28 HB3 0.23 -0.08 0.08 -0.04 1.99 2.18 2beiA1 GLU 28 HG2 0.40 -0.09 0.02 -0.04 2.34 2.63 2beiA1 GLU 28 HG3 0.38 0.10 0.05 -0.04 2.34 2.83 2beiA1 LYS 29 H 0.09 0.28 -0.51 -0.55 8.42 7.73 2beiA1 LYS 29 HA 0.01 0.00 0.36 -0.75 4.32 3.94 2beiA1 LYS 29 HB2 -0.02 0.07 0.26 -0.04 1.87 2.14 2beiA1 LYS 29 HB3 -0.04 -0.09 0.15 -0.04 1.79 1.76 2beiA1 LYS 29 HG2 -0.11 0.14 0.00 -0.04 1.46 1.45 2beiA1 LYS 29 HG3 -0.19 0.07 -0.35 -0.04 1.46 0.95 2beiA1 LYS 29 HD2 -0.27 -0.05 -0.00 -0.04 1.69 1.33 2beiA1 LYS 29 HD3 -0.14 -0.06 0.02 -0.04 1.68 1.46 2beiA1 LYS 29 HE2 -0.20 0.01 0.02 -0.04 2.99 2.77 2beiA1 LYS 29 HE3 -0.43 0.05 0.01 -0.04 2.99 2.57 2beiA1 LEU 30 H 0.05 0.36 0.02 -0.55 8.37 8.25 2beiA1 LEU 30 HA 0.04 -0.01 0.14 -0.75 4.35 3.76 2beiA1 LEU 30 HB2 0.03 0.32 0.38 -0.04 1.64 2.33 2beiA1 LEU 30 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 2beiA1 LEU 30 HG 0.01 -0.01 -0.10 -0.04 1.64 1.51 2beiA1 LEU 30 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2beiA1 LEU 30 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2beiA1 LYS 35 HA 0.01 -0.03 0.13 -0.75 4.32 3.67 2beiA1 LYS 35 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 2beiA1 LYS 35 HB3 0.01 -0.03 0.10 -0.04 1.79 1.84 2beiA1 LYS 35 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2beiA1 LYS 35 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 2beiA1 LYS 35 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2beiA1 LYS 35 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2beiA1 LYS 35 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2beiA1 LYS 35 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2beiA1 ILE 36 H 0.00 0.20 0.08 -0.55 8.25 7.99 2beiA1 ILE 36 HA 0.02 0.10 0.84 -0.75 4.18 4.40 2beiA1 ILE 36 HB -0.00 -0.01 0.04 -0.04 1.89 1.87 2beiA1 ILE 36 HG12 0.02 0.06 -0.27 -0.04 1.49 1.25 2beiA1 ILE 36 HG13 0.00 0.11 -0.09 -0.04 1.21 1.20 2beiA1 ILE 36 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2beiA1 ILE 36 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 2beiA1 SER 37 H 0.02 0.11 0.19 -0.55 8.46 8.23 2beiA1 SER 37 HA 0.00 0.23 0.75 -0.75 4.49 4.73 2beiA1 SER 37 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2beiA1 SER 37 HB3 0.01 0.17 0.08 -0.04 3.93 4.15 2beiA1 GLU 38 H -0.00 0.23 0.14 -0.55 8.60 8.43 2beiA1 GLU 38 HA 0.01 0.13 0.40 -0.75 4.29 4.07 2beiA1 GLU 38 HB2 -0.01 0.07 0.10 -0.04 2.09 2.22 2beiA1 GLU 38 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2beiA1 GLU 38 HG2 -0.02 0.00 -0.12 -0.04 2.34 2.17 2beiA1 GLU 38 HG3 -0.01 0.02 -0.27 -0.04 2.34 2.03 2beiA1 GLU 39 H -0.00 0.08 -0.16 -0.55 8.60 7.97 2beiA1 GLU 39 HA -0.01 0.10 0.40 -0.75 4.29 4.02 2beiA1 GLU 39 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 2beiA1 GLU 39 HB3 -0.00 -0.06 0.07 -0.04 1.99 1.96 2beiA1 GLU 39 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.02 2beiA1 GLU 39 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2beiA1 ALA 40 H 0.01 0.02 -0.18 -0.55 8.40 7.71 2beiA1 ALA 40 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2beiA1 ALA 40 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 2beiA1 LEU 41 H 0.06 0.48 -0.19 -0.55 8.37 8.18 2beiA1 LEU 41 HA 0.23 0.01 0.37 -0.75 4.35 4.21 2beiA1 LEU 41 HB2 0.07 0.18 0.16 -0.04 1.64 2.01 2beiA1 LEU 41 HB3 0.17 -0.03 -0.10 -0.04 1.64 1.64 2beiA1 LEU 41 HG 0.09 -0.01 -0.05 -0.04 1.64 1.62 2beiA1 LEU 41 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2beiA1 LEU 41 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2beiA1 ARG 42 H 0.05 0.48 -0.12 -0.55 8.46 8.33 2beiA1 ARG 42 HA 0.14 0.00 0.40 -0.75 4.34 4.13 2beiA1 ARG 42 HB2 -0.03 0.09 0.18 -0.04 1.90 2.10 2beiA1 ARG 42 HB3 -0.05 0.02 -0.04 -0.04 1.80 1.68 2beiA1 ARG 42 HG2 -0.33 -0.05 0.08 -0.04 1.67 1.33 2beiA1 ARG 42 HG3 -0.14 -0.01 0.07 -0.04 1.67 1.55 2beiA1 ARG 42 HD2 -0.14 0.01 -0.02 -0.04 3.22 3.03 2beiA1 ARG 42 HD3 -0.14 -0.01 -0.03 -0.04 3.22 3.00 2beiA1 ALA 43 H 0.00 0.48 -0.11 -0.55 8.40 8.22 2beiA1 ALA 43 HA -0.05 0.07 0.52 -0.75 4.34 4.13 2beiA1 ALA 43 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 2beiA1 ASP 44 H -0.09 0.81 0.14 -0.55 8.40 8.71 2beiA1 ASP 44 HA -0.58 0.08 0.51 -0.75 4.63 3.89 2beiA1 ASP 44 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2beiA1 ASP 44 HB3 -0.22 -0.08 0.08 -0.04 2.70 2.44 2beiA1 GLY 45 H -0.14 0.60 -0.14 -0.55 8.43 8.20 2beiA1 GLY 45 HA2 -1.00 0.13 0.38 -0.51 4.01 3.01 2beiA1 GLY 45 HA3 -0.47 -0.01 0.27 -0.51 4.01 3.30 2beiA1 PHE 46 H -0.07 0.08 -0.32 -0.55 8.34 7.48 2beiA1 PHE 46 HA -0.09 0.15 0.79 -0.75 4.62 4.70 2beiA1 PHE 46 HB2 -0.08 0.25 0.05 -0.04 3.15 3.33 2beiA1 PHE 46 HB3 -0.05 -0.04 0.12 -0.04 3.06 3.04 2beiA1 PHE 46 HD2 -0.04 0.11 -0.01 -0.04 7.28 7.29 2beiA1 PHE 46 HE2 0.00 0.04 -0.43 -0.04 7.38 6.95 2beiA1 PHE 46 HZ 0.01 -0.04 -0.43 -0.04 7.32 6.83 2beiA1 GLY 47 H -0.12 0.03 -0.15 -0.55 8.43 7.64 2beiA1 GLY 47 HA2 -0.03 -0.03 0.20 -0.51 4.01 3.63 2beiA1 GLY 47 HA3 -0.12 0.08 0.41 -0.51 4.01 3.87 2beiA1 ASP 48 H -0.08 0.11 -0.05 -0.55 8.40 7.83 2beiA1 ASP 48 HA -0.01 0.30 1.03 -0.75 4.63 5.20 2beiA1 ASP 48 HB2 -0.03 -0.05 -0.00 -0.04 2.71 2.58 2beiA1 ASP 48 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.75 2beiA1 ASN 49 H 0.02 0.11 0.09 -0.55 8.53 8.21 2beiA1 ASN 49 HA 0.04 0.14 0.25 -0.75 4.76 4.43 2beiA1 ASN 49 HB2 -0.03 -0.09 0.24 -0.04 2.88 2.96 2beiA1 ASN 49 HB3 -0.03 0.04 0.24 -0.04 2.79 3.00 2beiA1 ASN 49 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2beiA1 ASN 49 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 2beiA1 PRO 50 HA -0.28 0.16 0.59 -0.51 4.44 4.39 2beiA1 PRO 50 HB2 -0.55 0.19 -0.04 -0.04 2.28 1.84 2beiA1 PRO 50 HB3 -0.29 -0.06 -0.35 -0.04 2.02 1.27 2beiA1 PRO 50 HG2 -0.05 0.02 -0.06 -0.04 2.03 1.90 2beiA1 PRO 50 HG3 -0.03 0.10 -0.18 -0.04 2.03 1.87 2beiA1 PRO 50 HD2 0.06 0.08 0.10 -0.04 3.68 3.88 2beiA1 PRO 50 HD3 0.01 0.13 -0.28 -0.04 3.65 3.48 2beiA1 PHE 51 H -0.35 0.53 0.42 -0.55 8.34 8.38 2beiA1 PHE 51 HA -0.09 0.08 0.62 -0.75 4.62 4.47 2beiA1 PHE 51 HB2 -0.27 -0.04 0.14 -0.04 3.15 2.94 2beiA1 PHE 51 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 2beiA1 PHE 51 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 2beiA1 PHE 51 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.31 2beiA1 PHE 51 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 2beiA1 TYR 52 H -0.70 0.33 0.04 -0.55 8.29 7.41 2beiA1 TYR 52 HA -0.04 0.17 0.75 -0.75 4.56 4.69 2beiA1 TYR 52 HB2 0.02 -0.02 0.06 -0.04 3.06 3.08 2beiA1 TYR 52 HB3 0.09 0.08 -0.21 -0.04 2.98 2.89 2beiA1 TYR 52 HD2 -0.02 0.04 -0.36 -0.04 7.15 6.77 2beiA1 TYR 52 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 2beiA1 HIS 53 H -0.10 0.58 0.40 -0.55 8.41 8.74 2beiA1 HIS 53 HA -0.28 0.24 0.93 -0.75 4.63 4.76 2beiA1 HIS 53 HB2 -1.78 -0.03 0.05 -0.04 3.26 1.47 2beiA1 HIS 53 HB3 -0.47 0.00 0.01 -0.04 3.20 2.70 2beiA1 HIS 53 HD2 -0.08 0.01 -0.01 -0.04 6.97 6.85 2beiA1 HIS 53 HE1 0.30 0.03 -0.12 -0.04 7.75 7.92 2beiA1 CYS 54 H -0.12 0.27 0.26 -0.55 8.50 8.36 2beiA1 CYS 54 HA 0.07 0.00 1.24 -0.75 4.58 5.14 2beiA1 CYS 54 HB2 0.08 0.00 -0.02 -0.04 2.97 2.99 2beiA1 CYS 54 HB3 -0.01 0.00 0.11 -0.04 2.97 3.04 2beiA1 LEU 55 H 0.14 0.64 0.37 -0.55 8.37 8.97 2beiA1 LEU 55 HA 0.10 0.24 0.94 -0.75 4.35 4.87 2beiA1 LEU 55 HB2 0.08 -0.10 0.08 -0.04 1.64 1.66 2beiA1 LEU 55 HB3 0.06 0.05 -0.08 -0.04 1.64 1.63 2beiA1 LEU 55 HG 0.25 -0.07 -0.31 -0.04 1.64 1.47 2beiA1 LEU 55 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.70 2beiA1 LEU 55 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 2beiA1 VAL 56 H 0.08 0.80 0.27 -0.55 8.24 8.84 2beiA1 VAL 56 HA 0.12 0.21 1.11 -0.75 4.13 4.82 2beiA1 VAL 56 HB 0.06 0.06 0.06 -0.04 2.12 2.26 2beiA1 VAL 56 HG13 0.10 -0.03 -0.11 -0.04 0.97 0.89 2beiA1 VAL 56 HG23 0.06 0.02 -0.13 -0.04 0.95 0.85 2beiA1 ALA 57 H 0.06 0.59 0.20 -0.55 8.40 8.71 2beiA1 ALA 57 HA 0.00 0.26 0.82 -0.75 4.34 4.67 2beiA1 ALA 57 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.29 2beiA1 GLU 58 H -0.01 0.57 0.26 -0.55 8.60 8.87 2beiA1 GLU 58 HA -0.04 0.24 0.93 -0.75 4.29 4.67 2beiA1 GLU 58 HB2 0.00 -0.08 -0.27 -0.04 2.09 1.70 2beiA1 GLU 58 HB3 -0.00 0.07 0.05 -0.04 1.99 2.07 2beiA1 GLU 58 HG2 -0.01 0.06 -0.37 -0.04 2.34 1.97 2beiA1 GLU 58 HG3 -0.01 -0.01 -0.25 -0.04 2.34 2.03 2beiA1 ILE 59 H -0.09 0.60 0.36 -0.55 8.25 8.57 2beiA1 ILE 59 HA -0.04 0.24 0.87 -0.75 4.18 4.49 2beiA1 ILE 59 HB -0.08 -0.07 0.14 -0.04 1.89 1.85 2beiA1 ILE 59 HG12 -0.24 -0.13 -0.02 -0.04 1.49 1.06 2beiA1 ILE 59 HG13 -0.39 -0.02 -0.01 -0.04 1.21 0.75 2beiA1 ILE 59 HG23 0.01 0.04 -0.03 -0.04 0.93 0.91 2beiA1 ILE 59 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 2beiA1 LEU 60 H -0.01 0.88 0.26 -0.55 8.37 8.97 2beiA1 LEU 60 HA -0.00 0.12 0.65 -0.75 4.35 4.37 2beiA1 LEU 60 HB2 0.00 0.08 0.05 -0.04 1.64 1.72 2beiA1 LEU 60 HB3 0.00 -0.03 0.03 -0.04 1.64 1.59 2beiA1 LEU 60 HG -0.00 0.07 -0.19 -0.04 1.64 1.47 2beiA1 LEU 60 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2beiA1 LEU 60 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2beiA1 GLY 68 HA2 0.01 -0.07 0.24 -0.51 4.01 3.67 2beiA1 GLY 68 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 2beiA1 PRO 69 HA -0.01 0.32 0.58 -0.51 4.44 4.82 2beiA1 PRO 69 HB2 -0.00 -0.08 -0.06 -0.04 2.28 2.10 2beiA1 PRO 69 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 2beiA1 PRO 69 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 2beiA1 PRO 69 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2beiA1 PRO 69 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 2beiA1 PRO 69 HD3 0.00 0.07 0.23 -0.04 3.65 3.92 2beiA1 CYS 70 H -0.03 0.39 0.30 -0.55 8.50 8.61 2beiA1 CYS 70 HA -0.01 0.13 0.87 -0.75 4.58 4.82 2beiA1 CYS 70 HB2 -0.02 -0.02 0.00 -0.04 2.97 2.90 2beiA1 CYS 70 HB3 -0.00 0.13 -0.16 -0.04 2.97 2.90 2beiA1 VAL 71 H -0.01 0.16 0.16 -0.55 8.24 8.00 2beiA1 VAL 71 HA -0.02 0.24 0.82 -0.75 4.13 4.42 2beiA1 VAL 71 HB 0.01 -0.04 0.18 -0.04 2.12 2.23 2beiA1 VAL 71 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 2beiA1 VAL 71 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2beiA1 VAL 72 H -0.07 0.61 0.40 -0.55 8.24 8.64 2beiA1 VAL 72 HA -0.04 0.20 0.94 -0.75 4.13 4.48 2beiA1 VAL 72 HB -0.45 -0.09 0.12 -0.04 2.12 1.66 2beiA1 VAL 72 HG13 -0.61 0.05 -0.23 -0.04 0.97 0.14 2beiA1 VAL 72 HG23 -0.26 0.01 -0.17 -0.04 0.95 0.49 2beiA1 GLY 73 H 0.05 0.36 0.30 -0.55 8.43 8.59 2beiA1 GLY 73 HA2 0.20 0.16 0.61 -0.51 4.01 4.46 2beiA1 GLY 73 HA3 0.04 -0.04 0.45 -0.51 4.01 3.95 2beiA1 TYR 74 H 0.09 0.57 0.39 -0.55 8.29 8.78 2beiA1 TYR 74 HA 0.04 0.14 0.73 -0.75 4.56 4.72 2beiA1 TYR 74 HB2 0.05 0.14 0.22 -0.04 3.06 3.43 2beiA1 TYR 74 HB3 0.06 -0.02 -0.21 -0.04 2.98 2.77 2beiA1 TYR 74 HD2 0.08 0.03 -0.22 -0.04 7.15 7.01 2beiA1 TYR 74 HE2 -0.04 0.05 -0.26 -0.04 6.85 6.57 2beiA1 GLY 75 H 0.12 0.60 0.40 -0.55 8.43 9.00 2beiA1 GLY 75 HA2 -0.29 0.30 0.54 -0.51 4.01 4.05 2beiA1 GLY 75 HA3 -0.05 0.01 0.47 -0.51 4.01 3.93 2beiA1 ILE 76 H -0.04 0.50 0.36 -0.55 8.25 8.52 2beiA1 ILE 76 HA 0.07 0.31 1.07 -0.75 4.18 4.87 2beiA1 ILE 76 HB 0.07 -0.10 0.15 -0.04 1.89 1.97 2beiA1 ILE 76 HG12 0.12 0.02 0.02 -0.04 1.49 1.61 2beiA1 ILE 76 HG13 0.38 -0.06 -0.36 -0.04 1.21 1.13 2beiA1 ILE 76 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2beiA1 ILE 76 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.75 2beiA1 TYR 77 H -0.22 0.73 0.43 -0.55 8.29 8.67 2beiA1 TYR 77 HA -0.23 0.14 1.13 -0.75 4.56 4.85 2beiA1 TYR 77 HB2 -0.27 0.11 0.05 -0.04 3.06 2.91 2beiA1 TYR 77 HB3 -0.18 -0.08 -0.12 -0.04 2.98 2.55 2beiA1 TYR 77 HD2 -0.31 -0.01 -0.26 -0.04 7.15 6.53 2beiA1 TYR 77 HE2 -0.48 0.01 -0.21 -0.04 6.85 6.13 2beiA1 TYR 78 H -0.50 0.54 0.41 -0.55 8.29 8.18 2beiA1 TYR 78 HA -0.08 0.13 0.39 -0.75 4.56 4.25 2beiA1 TYR 78 HB2 0.11 0.07 0.26 -0.04 3.06 3.45 2beiA1 TYR 78 HB3 0.09 0.13 0.33 -0.04 2.98 3.49 2beiA1 TYR 78 HD2 0.08 0.05 -0.31 -0.04 7.15 6.94 2beiA1 TYR 78 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.60 2beiA1 PHE 79 H 0.38 0.22 0.20 -0.55 8.34 8.59 2beiA1 PHE 79 HA 0.21 0.16 0.92 -0.75 4.62 5.16 2beiA1 PHE 79 HB2 0.18 -0.01 0.16 -0.04 3.15 3.44 2beiA1 PHE 79 HB3 0.16 0.09 0.09 -0.04 3.06 3.36 2beiA1 PHE 79 HD2 0.16 0.05 -0.03 -0.04 7.28 7.42 2beiA1 PHE 79 HE2 -0.14 0.02 -0.10 -0.04 7.38 7.12 2beiA1 PHE 79 HZ -0.03 0.00 -0.10 -0.04 7.32 7.16 2beiA1 ILE 80 H 0.32 0.77 0.34 -0.55 8.25 9.13 2beiA1 ILE 80 HA 0.24 0.16 0.72 -0.75 4.18 4.54 2beiA1 ILE 80 HB 0.16 -0.08 0.12 -0.04 1.89 2.05 2beiA1 ILE 80 HG12 0.21 -0.03 -0.49 -0.04 1.49 1.14 2beiA1 ILE 80 HG13 0.18 0.02 -0.42 -0.04 1.21 0.95 2beiA1 ILE 80 HG23 0.28 -0.00 -0.30 -0.04 0.93 0.86 2beiA1 ILE 80 HD13 0.17 0.00 -0.19 -0.04 0.88 0.82 2beiA1 TYR 81 H 0.21 0.24 0.14 -0.55 8.29 8.33 2beiA1 TYR 81 HA 0.09 0.25 0.84 -0.75 4.56 4.98 2beiA1 TYR 81 HB2 0.07 -0.01 -0.38 -0.04 3.06 2.70 2beiA1 TYR 81 HB3 0.06 -0.05 -0.11 -0.04 2.98 2.84 2beiA1 TYR 81 HD2 0.06 0.03 -0.15 -0.04 7.15 7.06 2beiA1 TYR 81 HE2 0.04 0.01 -0.04 -0.04 6.85 6.81 2beiA1 SER 82 H -0.38 0.73 0.25 -0.55 8.46 8.51 2beiA1 SER 82 HA 0.01 0.18 0.86 -0.75 4.49 4.79 2beiA1 SER 82 HB2 -0.04 0.11 0.02 -0.04 3.95 3.99 2beiA1 SER 82 HB3 -0.09 0.19 0.09 -0.04 3.93 4.08 2beiA1 THR 83 H 0.16 0.21 0.11 -0.55 8.28 8.21 2beiA1 THR 83 HA 0.11 0.16 0.50 -0.75 4.39 4.40 2beiA1 THR 83 HB 0.16 0.06 0.10 -0.04 4.32 4.60 2beiA1 THR 83 HG23 0.18 0.01 -0.02 -0.04 1.22 1.36 2beiA1 TRP 84 H 0.37 -0.05 -0.22 -0.55 7.97 7.52 2beiA1 TRP 84 HA -0.01 0.29 0.99 -0.75 4.62 5.14 2beiA1 TRP 84 HB2 -0.02 -0.06 0.04 -0.04 3.23 3.16 2beiA1 TRP 84 HB3 -0.01 0.06 0.01 -0.04 3.23 3.26 2beiA1 TRP 84 HD1 0.02 -0.25 -0.28 -0.04 7.22 6.66 2beiA1 TRP 84 HE1 0.06 0.01 -0.06 -0.04 10.20 10.16 2beiA1 TRP 84 HE3 0.02 0.02 -0.01 -0.04 7.59 7.57 2beiA1 TRP 84 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 2beiA1 TRP 84 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 2beiA1 TRP 84 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 2beiA1 LYS 85 H 0.06 -0.12 -0.15 -0.55 8.42 7.65 2beiA1 LYS 85 HA 0.03 0.28 0.90 -0.75 4.32 4.78 2beiA1 LYS 85 HB2 -0.02 0.01 -0.08 -0.04 1.87 1.74 2beiA1 LYS 85 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2beiA1 LYS 85 HG2 0.10 -0.18 -0.19 -0.04 1.46 1.16 2beiA1 LYS 85 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 2beiA1 LYS 85 HD2 0.05 0.04 -0.07 -0.04 1.69 1.66 2beiA1 LYS 85 HD3 0.11 0.16 -0.27 -0.04 1.68 1.64 2beiA1 LYS 85 HE2 0.17 -0.06 -0.12 -0.04 2.99 2.94 2beiA1 LYS 85 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 2beiA1 GLY 86 H -0.27 0.43 0.12 -0.55 8.43 8.17 2beiA1 GLY 86 HA2 -1.09 0.04 0.35 -0.51 4.01 2.81 2beiA1 GLY 86 HA3 -0.24 0.14 0.75 -0.51 4.01 4.15 2beiA1 ARG 87 H -0.03 0.19 0.24 -0.55 8.46 8.30 2beiA1 ARG 87 HA 0.23 0.06 0.40 -0.75 4.34 4.28 2beiA1 ARG 87 HB2 0.06 0.21 0.24 -0.04 1.90 2.38 2beiA1 ARG 87 HB3 0.11 0.03 -0.06 -0.04 1.80 1.84 2beiA1 ARG 87 HG2 0.19 -0.02 0.08 -0.04 1.67 1.88 2beiA1 ARG 87 HG3 0.21 -0.11 0.16 -0.04 1.67 1.89 2beiA1 ARG 87 HD2 0.00 0.14 0.04 -0.04 3.22 3.35 2beiA1 ARG 87 HD3 0.04 -0.09 0.05 -0.04 3.22 3.19 2beiA1 THR 88 H 0.22 0.49 0.29 -0.55 8.28 8.72 2beiA1 THR 88 HA 0.10 0.18 0.81 -0.75 4.39 4.72 2beiA1 THR 88 HB 0.11 -0.13 -0.34 -0.04 4.32 3.92 2beiA1 THR 88 HG23 0.08 0.03 -0.25 -0.04 1.22 1.03 2beiA1 ILE 89 H 0.13 0.47 0.33 -0.55 8.25 8.63 2beiA1 ILE 89 HA 0.08 0.23 1.05 -0.75 4.18 4.79 2beiA1 ILE 89 HB -0.06 0.03 0.10 -0.04 1.89 1.92 2beiA1 ILE 89 HG12 -0.39 0.03 -0.09 -0.04 1.49 1.00 2beiA1 ILE 89 HG13 0.15 0.01 -0.18 -0.04 1.21 1.15 2beiA1 ILE 89 HG23 -0.27 -0.03 -0.24 -0.04 0.93 0.35 2beiA1 ILE 89 HD13 -0.43 0.00 -0.16 -0.04 0.88 0.25 2beiA1 TYR 90 H -0.04 0.81 0.34 -0.55 8.29 8.86 2beiA1 TYR 90 HA -0.07 0.16 0.97 -0.75 4.56 4.86 2beiA1 TYR 90 HB2 -0.06 -0.02 -0.11 -0.04 3.06 2.83 2beiA1 TYR 90 HB3 -0.66 -0.04 0.08 -0.04 2.98 2.31 2beiA1 TYR 90 HD2 -0.33 -0.07 -0.23 -0.04 7.15 6.48 2beiA1 TYR 90 HE2 -0.00 -0.01 -0.17 -0.04 6.85 6.62 2beiA1 LEU 91 H -0.42 0.79 0.26 -0.55 8.37 8.44 2beiA1 LEU 91 HA -0.15 0.06 0.80 -0.75 4.35 4.30 2beiA1 LEU 91 HB2 -0.11 -0.03 -0.00 -0.04 1.64 1.46 2beiA1 LEU 91 HB3 -0.21 0.02 0.13 -0.04 1.64 1.54 2beiA1 LEU 91 HG -0.16 -0.00 -0.28 -0.04 1.64 1.15 2beiA1 LEU 91 HD13 -0.08 0.04 -0.02 -0.04 0.93 0.84 2beiA1 LEU 91 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2beiA1 GLU 92 H -0.12 0.50 0.43 -0.55 8.60 8.87 2beiA1 GLU 92 HA 0.03 0.06 0.60 -0.75 4.29 4.24 2beiA1 GLU 92 HB2 0.27 -0.01 -0.01 -0.04 2.09 2.30 2beiA1 GLU 92 HB3 0.09 0.05 0.10 -0.04 1.99 2.19 2beiA1 GLU 92 HG2 0.16 -0.03 -0.09 -0.04 2.34 2.34 2beiA1 GLU 92 HG3 0.09 0.01 -0.33 -0.04 2.34 2.07 2beiA1 ASP 93 H -0.04 0.28 0.30 -0.55 8.40 8.40 2beiA1 ASP 93 HA -0.04 0.24 0.90 -0.75 4.63 4.98 2beiA1 ASP 93 HB2 0.03 -0.12 0.09 -0.04 2.71 2.67 2beiA1 ASP 93 HB3 -0.23 0.02 -0.14 -0.04 2.70 2.31 2beiA1 ILE 94 H -0.10 0.33 0.15 -0.55 8.25 8.09 2beiA1 ILE 94 HA -0.30 0.28 0.57 -0.75 4.18 3.97 2beiA1 ILE 94 HB -0.10 0.06 0.13 -0.04 1.89 1.94 2beiA1 ILE 94 HG12 -0.05 -0.07 -0.18 -0.04 1.49 1.15 2beiA1 ILE 94 HG13 -0.10 0.04 0.06 -0.04 1.21 1.17 2beiA1 ILE 94 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 2beiA1 ILE 94 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2beiA1 TYR 95 H -0.20 0.51 0.27 -0.55 8.29 8.32 2beiA1 TYR 95 HA -0.15 0.11 0.76 -0.75 4.56 4.52 2beiA1 TYR 95 HB2 -0.11 0.09 -0.19 -0.04 3.06 2.81 2beiA1 TYR 95 HB3 -0.08 -0.06 -0.04 -0.04 2.98 2.76 2beiA1 TYR 95 HD2 -0.00 -0.03 -0.11 -0.04 7.15 6.97 2beiA1 TYR 95 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 2beiA1 VAL 96 H -0.68 0.30 0.12 -0.55 8.24 7.42 2beiA1 VAL 96 HA -0.13 0.32 0.86 -0.75 4.13 4.43 2beiA1 VAL 96 HB -0.21 -0.03 0.02 -0.04 2.12 1.85 2beiA1 VAL 96 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 2beiA1 VAL 96 HG23 -0.08 -0.05 -0.24 -0.04 0.95 0.54 2beiA1 PRO 98 HA -0.05 -0.02 0.19 -0.51 4.44 4.06 2beiA1 PRO 98 HB2 0.03 -0.03 0.12 -0.04 2.28 2.36 2beiA1 PRO 98 HB3 0.03 0.02 0.07 -0.04 2.02 2.11 2beiA1 PRO 98 HG2 0.12 0.02 0.06 -0.04 2.03 2.19 2beiA1 PRO 98 HG3 0.09 0.03 0.14 -0.04 2.03 2.25 2beiA1 PRO 98 HD2 0.12 -0.01 0.06 -0.04 3.68 3.81 2beiA1 PRO 98 HD3 0.14 0.04 -0.50 -0.04 3.65 3.28 2beiA1 GLU 99 H -0.02 0.19 0.16 -0.55 8.60 8.39 2beiA1 GLU 99 HA -0.15 0.09 0.33 -0.75 4.29 3.80 2beiA1 GLU 99 HB2 -0.35 -0.02 0.11 -0.04 2.09 1.79 2beiA1 GLU 99 HB3 -0.51 0.05 0.06 -0.04 1.99 1.54 2beiA1 GLU 99 HG2 -0.10 0.02 0.07 -0.04 2.34 2.29 2beiA1 GLU 99 HG3 -0.04 -0.03 0.11 -0.04 2.34 2.34 2beiA1 TYR 100 H 0.03 0.02 -0.44 -0.55 8.29 7.35 2beiA1 TYR 100 HA -0.02 0.30 0.69 -0.75 4.56 4.77 2beiA1 TYR 100 HB2 -0.04 -0.02 0.02 -0.04 3.06 2.98 2beiA1 TYR 100 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 2beiA1 TYR 100 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 2beiA1 TYR 100 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2beiA1 ARG 101 H -0.03 0.43 -0.31 -0.55 8.46 8.00 2beiA1 ARG 101 HA -0.03 -0.09 0.51 -0.75 4.34 3.98 2beiA1 ARG 101 HB2 -0.04 0.19 0.00 -0.04 1.90 2.01 2beiA1 ARG 101 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 2beiA1 ARG 101 HG2 -0.14 -0.12 -0.05 -0.04 1.67 1.32 2beiA1 ARG 101 HG3 -0.10 -0.05 -0.33 -0.04 1.67 1.15 2beiA1 ARG 101 HD2 -0.07 0.05 0.01 -0.04 3.22 3.17 2beiA1 ARG 101 HD3 -0.12 -0.05 0.01 -0.04 3.22 3.01 2beiA1 GLY 102 H -0.03 0.02 0.14 -0.55 8.43 8.01 2beiA1 GLY 102 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.79 2beiA1 GLY 102 HA3 -0.02 0.16 0.43 -0.51 4.01 4.08 2beiA1 GLN 103 H 0.00 -0.04 -0.22 -0.55 8.47 7.67 2beiA1 GLN 103 HA 0.01 0.24 0.48 -0.75 4.36 4.33 2beiA1 GLN 103 HB2 0.02 0.02 0.16 -0.04 2.15 2.31 2beiA1 GLN 103 HB3 0.01 0.16 -0.11 -0.04 2.02 2.04 2beiA1 GLN 103 HG2 0.07 0.21 -0.15 -0.04 2.40 2.49 2beiA1 GLN 103 HG3 0.06 -0.13 -0.03 -0.04 2.39 2.25 2beiA1 GLN 103 HE21 0.11 0.04 -0.02 -0.04 6.97 7.06 2beiA1 GLN 103 HE22 0.07 -0.05 -0.00 -0.04 7.69 7.66 2beiA1 GLY 104 H -0.00 0.02 0.01 -0.55 8.43 7.91 2beiA1 GLY 104 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 2beiA1 GLY 104 HA3 0.00 0.24 0.25 -0.51 4.01 4.00 2beiA1 ILE 105 H 0.00 0.12 -0.25 -0.55 8.25 7.57 2beiA1 ILE 105 HA -0.00 0.16 0.32 -0.75 4.18 3.90 2beiA1 ILE 105 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 2beiA1 ILE 105 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 2beiA1 ILE 105 HG13 0.02 0.07 -0.13 -0.04 1.21 1.13 2beiA1 ILE 105 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 2beiA1 ILE 105 HD13 0.03 0.06 -0.07 -0.04 0.88 0.86 2beiA1 GLY 106 H -0.02 0.06 -0.07 -0.55 8.43 7.85 2beiA1 GLY 106 HA2 -0.03 0.10 0.34 -0.51 4.01 3.92 2beiA1 GLY 106 HA3 -0.03 0.08 0.22 -0.51 4.01 3.77 2beiA1 SER 107 H -0.00 0.02 -0.35 -0.55 8.46 7.58 2beiA1 SER 107 HA 0.03 0.09 0.39 -0.75 4.49 4.25 2beiA1 SER 107 HB2 0.00 0.12 0.03 -0.04 3.95 4.07 2beiA1 SER 107 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 2beiA1 LYS 108 H -0.00 0.38 -0.27 -0.55 8.42 7.97 2beiA1 LYS 108 HA -0.01 0.07 0.51 -0.75 4.32 4.14 2beiA1 LYS 108 HB2 -0.01 0.07 0.10 -0.04 1.87 2.00 2beiA1 LYS 108 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 2beiA1 LYS 108 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 2beiA1 LYS 108 HG3 -0.00 0.15 0.04 -0.04 1.46 1.60 2beiA1 LYS 108 HD2 -0.00 -0.05 -0.12 -0.04 1.69 1.49 2beiA1 LYS 108 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.57 2beiA1 LYS 108 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2beiA1 LYS 108 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2beiA1 ILE 109 H -0.01 0.45 -0.18 -0.55 8.25 7.95 2beiA1 ILE 109 HA -0.03 0.03 0.44 -0.75 4.18 3.88 2beiA1 ILE 109 HB -0.03 0.10 0.07 -0.04 1.89 2.00 2beiA1 ILE 109 HG12 -0.01 -0.04 -0.21 -0.04 1.49 1.19 2beiA1 ILE 109 HG13 -0.02 0.19 -0.08 -0.04 1.21 1.27 2beiA1 ILE 109 HG23 -0.05 -0.00 -0.23 -0.04 0.93 0.61 2beiA1 ILE 109 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 2beiA1 ILE 110 H -0.00 0.51 -0.16 -0.55 8.25 8.05 2beiA1 ILE 110 HA -0.04 0.01 0.39 -0.75 4.18 3.78 2beiA1 ILE 110 HB 0.05 0.10 0.14 -0.04 1.89 2.14 2beiA1 ILE 110 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.46 2beiA1 ILE 110 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.15 2beiA1 ILE 110 HG23 0.19 0.00 -0.15 -0.04 0.93 0.94 2beiA1 ILE 110 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 2beiA1 LYS 111 H -0.00 0.61 -0.13 -0.55 8.42 8.33 2beiA1 LYS 111 HA -0.01 0.03 0.45 -0.75 4.32 4.04 2beiA1 LYS 111 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 2beiA1 LYS 111 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 2beiA1 LYS 111 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2beiA1 LYS 111 HG3 0.02 0.12 0.08 -0.04 1.46 1.64 2beiA1 LYS 111 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.51 2beiA1 LYS 111 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2beiA1 LYS 111 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2beiA1 LYS 111 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2beiA1 LYS 112 H -0.06 0.47 -0.34 -0.55 8.42 7.93 2beiA1 LYS 112 HA -0.08 0.03 0.47 -0.75 4.32 3.99 2beiA1 LYS 112 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 2beiA1 LYS 112 HB3 -0.07 0.11 0.09 -0.04 1.79 1.88 2beiA1 LYS 112 HG2 -0.02 -0.06 -0.18 -0.04 1.46 1.16 2beiA1 LYS 112 HG3 -0.08 -0.04 -0.26 -0.04 1.46 1.04 2beiA1 LYS 112 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 2beiA1 LYS 112 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.66 2beiA1 LYS 112 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.79 2beiA1 LYS 112 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2beiA1 VAL 113 H -0.22 0.52 -0.17 -0.55 8.24 7.82 2beiA1 VAL 113 HA -0.49 -0.01 0.43 -0.75 4.13 3.31 2beiA1 VAL 113 HB -0.60 0.16 0.09 -0.04 2.12 1.73 2beiA1 VAL 113 HG13 -0.93 -0.02 -0.18 -0.04 0.97 -0.21 2beiA1 VAL 113 HG23 -0.26 0.04 -0.05 -0.04 0.95 0.64 2beiA1 ALA 114 H -0.36 0.56 -0.17 -0.55 8.40 7.88 2beiA1 ALA 114 HA -0.36 0.01 0.43 -0.75 4.34 3.67 2beiA1 ALA 114 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2beiA1 GLU 115 H -0.13 0.53 -0.18 -0.55 8.60 8.27 2beiA1 GLU 115 HA -0.05 0.02 0.44 -0.75 4.29 3.94 2beiA1 GLU 115 HB2 -0.08 0.09 0.18 -0.04 2.09 2.24 2beiA1 GLU 115 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.84 2beiA1 GLU 115 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2beiA1 GLU 115 HG3 -0.05 0.15 0.06 -0.04 2.34 2.46 2beiA1 VAL 116 H -0.17 0.65 -0.08 -0.55 8.24 8.09 2beiA1 VAL 116 HA -0.07 -0.01 0.43 -0.75 4.13 3.73 2beiA1 VAL 116 HB -0.38 0.08 0.12 -0.04 2.12 1.90 2beiA1 VAL 116 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.57 2beiA1 VAL 116 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 2beiA1 ALA 117 H -0.25 0.64 -0.24 -0.55 8.40 8.00 2beiA1 ALA 117 HA -0.02 -0.07 0.30 -0.75 4.34 3.79 2beiA1 ALA 117 HB3 -0.11 0.06 0.02 -0.04 1.41 1.34 2beiA1 LEU 118 H -0.04 0.53 -0.10 -0.55 8.37 8.21 2beiA1 LEU 118 HA 0.01 0.05 0.24 -0.75 4.35 3.89 2beiA1 LEU 118 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 2beiA1 LEU 118 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.56 2beiA1 LEU 118 HG -0.00 0.18 0.07 -0.04 1.64 1.84 2beiA1 LEU 118 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2beiA1 LEU 118 HD23 0.02 0.03 -0.04 -0.04 0.89 0.85 2beiA1 ASP 119 H -0.02 0.54 -0.19 -0.55 8.40 8.17 2beiA1 ASP 119 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 2beiA1 ASP 119 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 2beiA1 ASP 119 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 2beiA1 LYS 120 H 0.01 0.53 -0.37 -0.55 8.42 8.03 2beiA1 LYS 120 HA -0.02 0.09 0.69 -0.75 4.32 4.32 2beiA1 LYS 120 HB2 0.13 0.07 0.03 -0.04 1.87 2.06 2beiA1 LYS 120 HB3 -0.11 -0.09 0.11 -0.04 1.79 1.66 2beiA1 LYS 120 HG2 0.05 0.03 -0.10 -0.04 1.46 1.40 2beiA1 LYS 120 HG3 0.25 -0.10 -0.07 -0.04 1.46 1.50 2beiA1 LYS 120 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 2beiA1 LYS 120 HD3 -0.03 0.08 -0.05 -0.04 1.68 1.63 2beiA1 LYS 120 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.87 2beiA1 LYS 120 HE3 0.07 -0.05 -0.05 -0.04 2.99 2.92 2beiA1 GLY 121 H 0.01 0.48 -0.39 -0.55 8.43 7.98 2beiA1 GLY 121 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2beiA1 GLY 121 HA3 0.00 -0.03 0.28 -0.51 4.01 3.76 2beiA1 CYS 122 H 0.04 0.70 -0.19 -0.55 8.50 8.50 2beiA1 CYS 122 HA 0.06 0.26 0.64 -0.75 4.58 4.79 2beiA1 CYS 122 HB2 0.08 -0.04 0.04 -0.04 2.97 3.01 2beiA1 CYS 122 HB3 0.11 -0.07 -0.10 -0.04 2.97 2.86 2beiA1 SER 123 H 0.03 0.33 0.13 -0.55 8.46 8.40 2beiA1 SER 123 HA 0.03 0.08 0.37 -0.75 4.49 4.22 2beiA1 SER 123 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2beiA1 SER 123 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 2beiA1 GLN 124 H 0.07 0.23 -0.18 -0.55 8.47 8.04 2beiA1 GLN 124 HA 0.06 0.18 0.80 -0.75 4.36 4.65 2beiA1 GLN 124 HB2 -0.04 -0.00 0.00 -0.04 2.15 2.07 2beiA1 GLN 124 HB3 -0.00 0.09 -0.31 -0.04 2.02 1.75 2beiA1 GLN 124 HG2 0.01 0.02 -0.14 -0.04 2.40 2.25 2beiA1 GLN 124 HG3 0.02 -0.04 -0.19 -0.04 2.39 2.15 2beiA1 GLN 124 HE21 -0.04 -0.08 -0.10 -0.04 6.97 6.72 2beiA1 GLN 124 HE22 -0.02 0.03 -0.18 -0.04 7.69 7.49 2beiA1 PHE 125 H -0.14 0.26 0.16 -0.55 8.34 8.07 2beiA1 PHE 125 HA -0.06 0.22 0.66 -0.75 4.62 4.70 2beiA1 PHE 125 HB2 -0.15 -0.00 -0.02 -0.04 3.15 2.93 2beiA1 PHE 125 HB3 -0.11 0.04 -0.07 -0.04 3.06 2.88 2beiA1 PHE 125 HD2 -0.16 0.00 -0.23 -0.04 7.28 6.85 2beiA1 PHE 125 HE2 -0.14 -0.00 -0.09 -0.04 7.38 7.11 2beiA1 PHE 125 HZ -0.11 0.02 -0.09 -0.04 7.32 7.10 2beiA1 ARG 126 H 0.03 0.61 0.37 -0.55 8.46 8.93 2beiA1 ARG 126 HA -0.18 0.13 0.78 -0.75 4.34 4.32 2beiA1 ARG 126 HB2 0.03 -0.01 -0.07 -0.04 1.90 1.81 2beiA1 ARG 126 HB3 0.20 -0.01 0.07 -0.04 1.80 2.01 2beiA1 ARG 126 HG2 0.15 0.04 -0.08 -0.04 1.67 1.74 2beiA1 ARG 126 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 2beiA1 ARG 126 HD2 0.30 -0.01 -0.10 -0.04 3.22 3.37 2beiA1 ARG 126 HD3 0.14 -0.01 -0.06 -0.04 3.22 3.24 2beiA1 LEU 127 H -0.21 0.27 0.24 -0.55 8.37 8.13 2beiA1 LEU 127 HA -0.86 0.16 0.38 -0.75 4.35 3.27 2beiA1 LEU 127 HB2 -0.38 0.13 0.19 -0.04 1.64 1.54 2beiA1 LEU 127 HB3 -0.42 0.05 0.09 -0.04 1.64 1.33 2beiA1 LEU 127 HG -0.45 -0.05 -0.13 -0.04 1.64 0.97 2beiA1 LEU 127 HD13 -0.32 0.00 -0.33 -0.04 0.93 0.23 2beiA1 LEU 127 HD23 -0.86 -0.00 -0.10 -0.04 0.89 -0.11 2beiA1 ALA 128 H -0.22 0.36 0.21 -0.55 8.40 8.21 2beiA1 ALA 128 HA 0.09 0.11 0.84 -0.75 4.34 4.62 2beiA1 ALA 128 HB3 -0.11 0.01 0.04 -0.04 1.41 1.32 2beiA1 VAL 129 H 0.04 0.24 0.15 -0.55 8.24 8.12 2beiA1 VAL 129 HA -0.06 0.15 0.66 -0.75 4.13 4.12 2beiA1 VAL 129 HB 0.15 0.08 -0.08 -0.04 2.12 2.22 2beiA1 VAL 129 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 2beiA1 VAL 129 HG23 -0.09 0.04 0.01 -0.04 0.95 0.87 2beiA1 LEU 130 H -0.28 0.18 0.16 -0.55 8.37 7.88 2beiA1 LEU 130 HA -0.19 0.08 0.53 -0.75 4.35 4.01 2beiA1 LEU 130 HB2 -1.08 0.01 0.19 -0.04 1.64 0.72 2beiA1 LEU 130 HB3 -0.98 -0.06 0.08 -0.04 1.64 0.63 2beiA1 LEU 130 HG -0.17 -0.03 0.05 -0.04 1.64 1.45 2beiA1 LEU 130 HD13 0.13 0.04 0.07 -0.04 0.93 1.12 2beiA1 LEU 130 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2beiA1 ASP 131 H -0.12 0.18 0.20 -0.55 8.40 8.11 2beiA1 ASP 131 HA -0.08 0.14 0.24 -0.75 4.63 4.18 2beiA1 ASP 131 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 2beiA1 ASP 131 HB3 -0.02 0.02 0.13 -0.04 2.70 2.78 2beiA1 TRP 132 H -0.24 0.04 -0.27 -0.55 7.97 6.96 2beiA1 TRP 132 HA -0.00 0.16 0.68 -0.75 4.62 4.70 2beiA1 TRP 132 HB2 -0.02 0.02 0.11 -0.04 3.23 3.30 2beiA1 TRP 132 HB3 -0.01 0.01 0.09 -0.04 3.23 3.27 2beiA1 TRP 132 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.18 2beiA1 TRP 132 HE1 -0.02 0.09 0.04 -0.04 10.20 10.27 2beiA1 TRP 132 HE3 -0.03 -0.06 -0.47 -0.04 7.59 6.98 2beiA1 TRP 132 HZ2 -0.05 0.13 0.08 -0.04 7.44 7.56 2beiA1 TRP 132 HZ3 -0.15 -0.06 -0.03 -0.04 7.13 6.85 2beiA1 TRP 132 HH2 -0.45 0.11 -0.04 -0.04 7.19 6.78 2beiA1 ASN 133 H -0.55 0.44 -0.35 -0.55 8.53 7.52 2beiA1 ASN 133 HA 0.13 0.09 0.61 -0.75 4.76 4.83 2beiA1 ASN 133 HB2 -1.20 -0.00 0.11 -0.04 2.88 1.74 2beiA1 ASN 133 HB3 -0.40 0.10 0.24 -0.04 2.79 2.69 2beiA1 ASN 133 HD21 0.09 0.00 0.05 -0.04 7.03 7.14 2beiA1 ASN 133 HD22 -0.13 0.03 0.09 -0.04 7.74 7.68 2beiA1 GLN 134 H 0.09 0.43 0.01 -0.55 8.47 8.45 2beiA1 GLN 134 HA -0.03 0.11 0.18 -0.75 4.36 3.87 2beiA1 GLN 134 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 2beiA1 GLN 134 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 2beiA1 GLN 134 HG2 0.05 0.11 -0.03 -0.04 2.40 2.50 2beiA1 GLN 134 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 2beiA1 GLN 134 HE21 0.00 -0.10 0.02 -0.04 6.97 6.85 2beiA1 GLN 134 HE22 0.02 0.38 0.09 -0.04 7.69 8.15 2beiA1 ARG 135 H 0.03 0.04 -0.14 -0.55 8.46 7.85 2beiA1 ARG 135 HA -0.04 0.12 0.47 -0.75 4.34 4.14 2beiA1 ARG 135 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 2beiA1 ARG 135 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.69 2beiA1 ARG 135 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 2beiA1 ARG 135 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 2beiA1 ARG 135 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2beiA1 ARG 135 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 2beiA1 ALA 136 H -0.10 0.10 -0.28 -0.55 8.40 7.56 2beiA1 ALA 136 HA -0.40 0.01 0.45 -0.75 4.34 3.64 2beiA1 ALA 136 HB3 -0.28 0.06 0.10 -0.04 1.41 1.24 2beiA1 ASP 138 HA -0.05 -0.09 0.33 -0.75 4.63 4.07 2beiA1 ASP 138 HB2 -0.07 0.06 0.11 -0.04 2.71 2.77 2beiA1 ASP 138 HB3 -0.04 -0.06 -0.01 -0.04 2.70 2.54 2beiA1 LEU 139 H -0.21 0.50 -0.86 -0.55 8.37 7.26 2beiA1 LEU 139 HA -0.06 0.01 0.46 -0.75 4.35 4.00 2beiA1 LEU 139 HB2 -0.12 0.00 0.09 -0.04 1.64 1.57 2beiA1 LEU 139 HB3 -0.32 0.11 0.16 -0.04 1.64 1.55 2beiA1 LEU 139 HG 0.02 0.03 -0.32 -0.04 1.64 1.33 2beiA1 LEU 139 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2beiA1 LEU 139 HD23 -0.04 -0.04 -0.10 -0.04 0.89 0.67 2beiA1 TYR 140 H -0.42 0.65 0.18 -0.55 8.29 8.16 2beiA1 TYR 140 HA -0.05 0.03 0.37 -0.75 4.56 4.15 2beiA1 TYR 140 HB2 -0.06 0.01 -0.08 -0.04 3.06 2.89 2beiA1 TYR 140 HB3 -0.09 -0.03 -0.05 -0.04 2.98 2.76 2beiA1 TYR 140 HD2 -0.06 -0.04 -0.11 -0.04 7.15 6.90 2beiA1 TYR 140 HE2 -0.07 -0.04 -0.06 -0.04 6.85 6.63 2beiA1 LYS 141 H 0.02 0.16 -0.35 -0.55 8.42 7.70 2beiA1 LYS 141 HA 0.01 0.21 0.38 -0.75 4.32 4.17 2beiA1 LYS 141 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 2beiA1 LYS 141 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 2beiA1 LYS 141 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 2beiA1 LYS 141 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.29 2beiA1 LYS 141 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 2beiA1 LYS 141 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2beiA1 LYS 141 HE2 0.00 -0.10 -0.00 -0.04 2.99 2.85 2beiA1 LYS 141 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2beiA1 ALA 142 H -0.01 0.58 -0.11 -0.55 8.40 8.32 2beiA1 ALA 142 HA -0.00 0.01 0.47 -0.75 4.34 4.06 2beiA1 ALA 142 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 2beiA1 LEU 143 H 0.03 0.45 -0.25 -0.55 8.37 8.05 2beiA1 LEU 143 HA 0.01 0.09 0.65 -0.75 4.35 4.35 2beiA1 LEU 143 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 2beiA1 LEU 143 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 2beiA1 LEU 143 HG 0.03 0.12 -0.03 -0.04 1.64 1.72 2beiA1 LEU 143 HD13 0.09 -0.06 -0.08 -0.04 0.93 0.84 2beiA1 LEU 143 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 2beiA1 GLY 144 H -0.00 0.40 -0.44 -0.55 8.43 7.84 2beiA1 GLY 144 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 2beiA1 GLY 144 HA3 -0.03 0.11 0.66 -0.51 4.01 4.24 2beiA1 ALA 145 H -0.03 0.47 0.00 -0.55 8.40 8.29 2beiA1 ALA 145 HA -0.13 0.05 0.36 -0.75 4.34 3.87 2beiA1 ALA 145 HB3 -0.09 -0.03 -0.17 -0.04 1.41 1.08 2beiA1 GLN 146 H -0.08 0.15 0.16 -0.55 8.47 8.15 2beiA1 GLN 146 HA -0.02 0.20 0.90 -0.75 4.36 4.69 2beiA1 GLN 146 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.00 2beiA1 GLN 146 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.91 2beiA1 GLN 146 HG2 -0.05 0.04 -0.00 -0.04 2.40 2.34 2beiA1 GLN 146 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 2beiA1 GLN 146 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 2beiA1 GLN 146 HE22 -0.03 0.08 -0.06 -0.04 7.69 7.64 2beiA1 ASP 147 H -0.00 0.24 0.06 -0.55 8.40 8.15 2beiA1 ASP 147 HA 0.01 0.12 0.77 -0.75 4.63 4.78 2beiA1 ASP 147 HB2 0.01 0.12 0.08 -0.04 2.71 2.88 2beiA1 ASP 147 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 2beiA1 LEU 148 H 0.02 0.30 0.16 -0.55 8.37 8.30 2beiA1 LEU 148 HA 0.09 0.12 0.44 -0.75 4.35 4.24 2beiA1 LEU 148 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 2beiA1 LEU 148 HB3 0.25 0.02 0.06 -0.04 1.64 1.93 2beiA1 LEU 148 HG -0.04 0.13 0.03 -0.04 1.64 1.72 2beiA1 LEU 148 HD13 -0.11 0.01 -0.01 -0.04 0.93 0.78 2beiA1 LEU 148 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 2beiA1 THR 149 H 0.06 0.08 -0.05 -0.55 8.28 7.83 2beiA1 THR 149 HA 0.14 0.14 0.67 -0.75 4.39 4.58 2beiA1 THR 149 HB 0.03 -0.10 0.12 -0.04 4.32 4.33 2beiA1 THR 149 HG23 -0.02 0.07 -0.09 -0.04 1.22 1.13 2beiA1 GLU 150 H 0.03 0.02 -0.20 -0.55 8.60 7.91 2beiA1 GLU 150 HA 0.02 0.12 0.37 -0.75 4.29 4.05 2beiA1 GLU 150 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 2beiA1 GLU 150 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2beiA1 GLU 150 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2beiA1 GLU 150 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 2beiA1 ALA 151 H 0.03 0.43 -0.02 -0.55 8.40 8.30 2beiA1 ALA 151 HA -0.00 0.10 0.51 -0.75 4.34 4.20 2beiA1 ALA 151 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 2beiA1 GLU 152 H 0.04 0.30 -0.15 -0.55 8.60 8.25 2beiA1 GLU 152 HA -0.10 0.24 0.93 -0.75 4.29 4.60 2beiA1 GLU 152 HB2 0.08 0.03 0.08 -0.04 2.09 2.25 2beiA1 GLU 152 HB3 -0.25 -0.02 0.07 -0.04 1.99 1.75 2beiA1 GLU 152 HG2 -0.02 0.08 -0.15 -0.04 2.34 2.21 2beiA1 GLU 152 HG3 0.06 -0.12 -0.16 -0.04 2.34 2.07 2beiA1 GLY 153 H -0.01 0.31 0.10 -0.55 8.43 8.28 2beiA1 GLY 153 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 2beiA1 GLY 153 HA3 -0.15 0.11 0.55 -0.51 4.01 4.02 2beiA1 TRP 154 H 0.06 0.11 0.05 -0.55 7.97 7.64 2beiA1 TRP 154 HA -0.01 0.07 0.42 -0.75 4.62 4.35 2beiA1 TRP 154 HB2 -0.16 -0.13 -0.06 -0.04 3.23 2.84 2beiA1 TRP 154 HB3 -0.24 0.01 -0.12 -0.04 3.23 2.84 2beiA1 TRP 154 HD1 -0.10 0.03 -0.11 -0.04 7.22 7.00 2beiA1 TRP 154 HE1 -0.14 0.00 -0.04 -0.04 10.20 9.99 2beiA1 TRP 154 HE3 -0.06 0.03 -0.01 -0.04 7.59 7.50 2beiA1 TRP 154 HZ2 -0.17 -0.01 -0.03 -0.04 7.44 7.19 2beiA1 TRP 154 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.05 2beiA1 TRP 154 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.06 2beiA1 HIS 155 H 0.35 0.22 0.21 -0.55 8.41 8.64 2beiA1 HIS 155 HA 0.05 0.12 0.90 -0.75 4.63 4.94 2beiA1 HIS 155 HB2 0.27 -0.02 0.13 -0.04 3.26 3.61 2beiA1 HIS 155 HB3 0.13 0.05 -0.09 -0.04 3.20 3.25 2beiA1 HIS 155 HD2 0.03 0.17 -0.60 -0.04 6.97 6.52 2beiA1 HIS 155 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2beiA1 PHE 156 H 0.08 0.12 0.06 -0.55 8.34 8.04 2beiA1 PHE 156 HA 0.21 0.09 0.73 -0.75 4.62 4.89 2beiA1 PHE 156 HB2 0.02 -0.03 0.11 -0.04 3.15 3.21 2beiA1 PHE 156 HB3 0.06 0.06 -0.09 -0.04 3.06 3.05 2beiA1 PHE 156 HD2 0.05 0.02 0.02 -0.04 7.28 7.33 2beiA1 PHE 156 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2beiA1 PHE 156 HZ 0.06 0.03 -0.06 -0.04 7.32 7.30 2beiA1 PHE 157 H 0.50 0.18 0.19 -0.55 8.34 8.66 2beiA1 PHE 157 HA 0.09 0.19 0.89 -0.75 4.62 5.03 2beiA1 PHE 157 HB2 0.17 0.00 0.07 -0.04 3.15 3.35 2beiA1 PHE 157 HB3 0.01 -0.02 -0.11 -0.04 3.06 2.90 2beiA1 PHE 157 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.09 2beiA1 PHE 157 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 2beiA1 PHE 157 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 2beiA1 CYS 158 H 0.02 0.25 0.10 -0.55 8.50 8.32 2beiA1 CYS 158 HA 0.22 0.14 0.77 -0.75 4.58 4.96 2beiA1 CYS 158 HB2 0.07 0.06 -0.15 -0.04 2.97 2.90 2beiA1 CYS 158 HB3 0.02 -0.01 0.01 -0.04 2.97 2.94 2beiA1 PHE 159 H 0.44 0.24 0.09 -0.55 8.34 8.55 2beiA1 PHE 159 HA 0.07 0.15 0.82 -0.75 4.62 4.91 2beiA1 PHE 159 HB2 0.05 0.03 0.04 -0.04 3.15 3.23 2beiA1 PHE 159 HB3 0.04 -0.11 -0.25 -0.04 3.06 2.70 2beiA1 PHE 159 HD2 0.08 -0.02 -0.21 -0.04 7.28 7.09 2beiA1 PHE 159 HE2 0.05 0.03 -0.08 -0.04 7.38 7.34 2beiA1 PHE 159 HZ -0.00 0.03 -0.06 -0.04 7.32 7.25 2beiA1 GLN 160 H 0.11 0.22 0.14 -0.55 8.47 8.39 2beiA1 GLN 160 HA 0.08 0.24 0.92 -0.75 4.36 4.85 2beiA1 GLN 160 HB2 0.04 -0.01 0.04 -0.04 2.15 2.19 2beiA1 GLN 160 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 2beiA1 GLN 160 HG2 0.05 0.09 -0.12 -0.04 2.40 2.38 2beiA1 GLN 160 HG3 0.05 -0.03 -0.39 -0.04 2.39 1.98 2beiA1 GLN 160 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2beiA1 GLN 160 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 2beiA1 GLY 161 H 0.05 0.24 0.12 -0.55 8.43 8.29 2beiA1 GLY 161 HA2 0.04 0.12 0.35 -0.51 4.01 4.01 2beiA1 GLY 161 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 2beiA1 GLU 162 H 0.04 0.19 0.23 -0.55 8.60 8.51 2beiA1 GLU 162 HA 0.04 0.07 0.39 -0.75 4.29 4.03 2beiA1 GLU 162 HB2 0.04 0.02 0.18 -0.04 2.09 2.28 2beiA1 GLU 162 HB3 0.04 0.05 -0.01 -0.04 1.99 2.04 2beiA1 GLU 162 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 2beiA1 GLU 162 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 2beiA1 ALA 163 H 0.09 0.46 -0.09 -0.55 8.40 8.32 2beiA1 ALA 163 HA 0.15 0.09 0.44 -0.75 4.34 4.27 2beiA1 ALA 163 HB3 0.17 -0.01 0.12 -0.04 1.41 1.65 2beiA1 THR 164 H 0.14 0.18 -0.55 -0.55 8.28 7.51 2beiA1 THR 164 HA -0.03 0.06 0.35 -0.75 4.39 4.02 2beiA1 THR 164 HB 0.04 0.11 -0.05 -0.04 4.32 4.39 2beiA1 THR 164 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 2beiA1 ARG 165 H 0.05 0.30 -0.22 -0.55 8.46 8.03 2beiA1 ARG 165 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2beiA1 ARG 165 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 2beiA1 ARG 165 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 2beiA1 ARG 165 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2beiA1 ARG 165 HG3 0.02 0.06 -0.08 -0.04 1.67 1.64 2beiA1 ARG 165 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 2beiA1 ARG 165 HD3 0.01 0.03 -0.04 -0.04 3.22 3.19 2beiA1 LYS 166 H 0.06 0.54 -0.17 -0.55 8.42 8.29 2beiA1 LYS 166 HA 0.03 0.08 0.51 -0.75 4.32 4.18 2beiA1 LYS 166 HB2 0.09 0.05 0.17 -0.04 1.87 2.14 2beiA1 LYS 166 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 2beiA1 LYS 166 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 2beiA1 LYS 166 HG3 0.05 0.06 0.03 -0.04 1.46 1.56 2beiA1 LYS 166 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.66 2beiA1 LYS 166 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 2beiA1 LYS 166 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2beiA1 LYS 166 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2beiA1 LEU 167 H 0.05 0.60 -0.05 -0.55 8.37 8.42 2beiA1 LEU 167 HA -0.03 0.02 0.49 -0.75 4.35 4.07 2beiA1 LEU 167 HB2 -0.29 -0.01 0.10 -0.04 1.64 1.41 2beiA1 LEU 167 HB3 -0.22 0.11 0.14 -0.04 1.64 1.64 2beiA1 LEU 167 HG -0.25 0.03 -0.19 -0.04 1.64 1.18 2beiA1 LEU 167 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.75 2beiA1 LEU 167 HD23 -1.12 -0.02 -0.04 -0.04 0.89 -0.34 2beiA1 ALA 168 H -0.04 0.50 -0.29 -0.55 8.40 8.03 2beiA1 ALA 168 HA -0.05 0.03 0.45 -0.75 4.34 4.02 2beiA1 ALA 168 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 2beiA1 GLY 169 H -0.01 0.37 -1.07 -0.55 8.43 7.17 2beiA1 GLY 169 HA2 0.00 0.08 0.18 -0.51 4.01 3.76 2beiA1 GLY 169 HA3 -0.00 0.00 0.16 -0.51 4.01 3.66