============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 12.303 9.825 27.538 -99.200 -91.000 HIS 11 0.900 0.227 9.278 8.968 -99.200 -91.000 TYR 14 0.840 -2.896 8.262 18.088 -99.200 -91.000 HIS 23 0.900 2.271 -5.313 27.280 -99.200 -91.000 HIS 29 0.900 8.822 -2.281 31.839 -99.200 -91.000 TYR 39 0.840 -5.380 8.637 11.900 -99.200 -91.000 TYR 45 0.840 9.325 9.348 8.565 -99.200 -91.000 PHE 48 1.000 4.838 13.472 15.718 -99.200 -91.000 TRP 90 1.040 12.774 -8.322 11.526 -99.200 -91.000 TRP6 90 1.020 12.507 -10.600 10.957 -99.200 -91.000 HIS 101 0.900 24.644 -10.410 19.573 -99.200 -91.000 HIS 114 0.900 5.611 -6.826 13.552 -99.200 -91.000 PHE 126 1.000 13.923 -1.588 23.200 -99.200 -91.000 TRP 131 1.040 25.725 -3.198 27.149 -99.200 -91.000 TRP6 131 1.020 26.615 -3.959 25.099 -99.200 -91.000 HIS 137 0.900 28.173 -8.472 20.947 -99.200 -91.000 TYR 147 0.840 31.281 7.848 9.974 -99.200 -91.000 HIS 151 0.900 29.566 12.683 11.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2besB1 SER 2 HA 0.01 -0.01 0.19 -0.75 4.49 3.92 2besB1 SER 2 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.88 2besB1 SER 2 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.83 2besB1 GLY 3 H -0.04 0.06 0.09 -0.55 8.43 8.00 2besB1 GLY 3 HA2 -0.17 0.03 0.46 -0.51 4.01 3.82 2besB1 GLY 3 HA3 -0.07 0.06 0.36 -0.51 4.01 3.85 2besB1 MET 4 H 0.55 0.10 0.21 -0.55 8.47 8.79 2besB1 MET 4 HA 0.05 0.22 0.96 -0.75 4.52 4.99 2besB1 MET 4 HB2 -0.00 -0.14 0.02 -0.04 2.15 1.98 2besB1 MET 4 HB3 -0.02 0.07 0.05 -0.04 2.03 2.09 2besB1 MET 4 HG2 0.16 0.15 0.01 -0.04 2.63 2.90 2besB1 MET 4 HG3 -0.06 0.07 0.06 -0.04 2.56 2.59 2besB1 MET 4 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 2besB1 ARG 5 H 0.00 0.23 0.18 -0.55 8.46 8.32 2besB1 ARG 5 HA -0.06 0.16 0.83 -0.75 4.34 4.52 2besB1 ARG 5 HB2 -0.04 0.00 0.10 -0.04 1.90 1.92 2besB1 ARG 5 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 2besB1 ARG 5 HG2 -0.44 -0.03 -0.15 -0.04 1.67 1.01 2besB1 ARG 5 HG3 -0.19 0.07 0.05 -0.04 1.67 1.56 2besB1 ARG 5 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2besB1 ARG 5 HD3 -0.19 -0.03 -0.06 -0.04 3.22 2.90 2besB1 VAL 6 H -0.15 0.48 0.14 -0.55 8.24 8.17 2besB1 VAL 6 HA 0.01 0.37 0.84 -0.75 4.13 4.59 2besB1 VAL 6 HB -0.01 -0.11 -0.06 -0.04 2.12 1.90 2besB1 VAL 6 HG13 0.09 -0.03 -0.37 -0.04 0.97 0.62 2besB1 VAL 6 HG23 -0.03 0.04 -0.42 -0.04 0.95 0.50 2besB1 TYR 7 H 0.19 0.65 0.32 -0.55 8.29 8.89 2besB1 TYR 7 HA 0.04 0.19 0.96 -0.75 4.56 4.99 2besB1 TYR 7 HB2 0.04 0.07 0.23 -0.04 3.06 3.37 2besB1 TYR 7 HB3 0.04 -0.07 0.06 -0.04 2.98 2.98 2besB1 TYR 7 HD2 0.04 0.08 -0.03 -0.04 7.15 7.19 2besB1 TYR 7 HE2 0.02 0.03 -0.08 -0.04 6.85 6.79 2besB1 LEU 8 H 0.10 0.54 0.38 -0.55 8.37 8.84 2besB1 LEU 8 HA 0.07 0.31 1.13 -0.75 4.35 5.11 2besB1 LEU 8 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 2besB1 LEU 8 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2besB1 LEU 8 HG 0.04 0.01 -0.31 -0.04 1.64 1.35 2besB1 LEU 8 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2besB1 LEU 8 HD23 0.01 0.00 -0.10 -0.04 0.89 0.75 2besB1 GLY 9 H 0.06 0.57 0.46 -0.55 8.43 8.98 2besB1 GLY 9 HA2 0.10 0.36 0.91 -0.51 4.01 4.87 2besB1 GLY 9 HA3 0.13 0.07 0.23 -0.51 4.01 3.92 2besB1 ALA 10 H -0.08 0.49 0.37 -0.55 8.40 8.64 2besB1 ALA 10 HA 0.00 0.08 0.63 -0.75 4.34 4.30 2besB1 ALA 10 HB3 -0.03 0.00 -0.12 -0.04 1.41 1.22 2besB1 ASP 11 H -0.04 0.25 0.23 -0.55 8.40 8.29 2besB1 ASP 11 HA -0.22 0.26 0.74 -0.75 4.63 4.66 2besB1 ASP 11 HB2 -0.09 0.12 0.04 -0.04 2.71 2.73 2besB1 ASP 11 HB3 0.15 0.01 -0.02 -0.04 2.70 2.80 2besB1 HIS 12 H -0.31 0.29 0.12 -0.55 8.41 7.96 2besB1 HIS 12 HA -0.06 0.09 0.36 -0.75 4.63 4.26 2besB1 HIS 12 HB2 -0.44 0.00 -0.08 -0.04 3.26 2.71 2besB1 HIS 12 HB3 -0.41 0.19 -0.00 -0.04 3.20 2.93 2besB1 HIS 12 HD2 0.04 -0.02 -0.10 -0.04 6.97 6.85 2besB1 HIS 12 HE1 0.02 0.15 0.02 -0.04 7.75 7.90 2besB1 ALA 13 H -0.43 0.05 -0.17 -0.55 8.40 7.31 2besB1 ALA 13 HA 0.17 0.20 0.40 -0.75 4.34 4.36 2besB1 ALA 13 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 2besB1 GLY 14 H -0.02 0.16 -0.49 -0.55 8.43 7.54 2besB1 GLY 14 HA2 0.02 0.19 0.75 -0.51 4.01 4.47 2besB1 GLY 14 HA3 -0.00 -0.03 0.01 -0.51 4.01 3.48 2besB1 TYR 15 H 0.20 0.28 -0.36 -0.55 8.29 7.85 2besB1 TYR 15 HA -0.03 0.13 0.24 -0.75 4.56 4.15 2besB1 TYR 15 HB2 0.01 0.05 -0.10 -0.04 3.06 2.98 2besB1 TYR 15 HB3 0.17 0.05 0.09 -0.04 2.98 3.25 2besB1 TYR 15 HD2 0.04 0.04 -0.19 -0.04 7.15 7.00 2besB1 TYR 15 HE2 0.03 0.10 -0.26 -0.04 6.85 6.68 2besB1 GLU 16 H 0.16 0.17 -0.10 -0.55 8.60 8.28 2besB1 GLU 16 HA -0.18 0.11 0.33 -0.75 4.29 3.80 2besB1 GLU 16 HB2 0.04 0.00 0.03 -0.04 2.09 2.12 2besB1 GLU 16 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.97 2besB1 GLU 16 HG2 0.20 -0.04 0.03 -0.04 2.34 2.49 2besB1 GLU 16 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 2besB1 LEU 17 H -0.01 0.08 -0.35 -0.55 8.37 7.55 2besB1 LEU 17 HA -0.04 0.07 0.40 -0.75 4.35 4.04 2besB1 LEU 17 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2besB1 LEU 17 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 2besB1 LEU 17 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 2besB1 LEU 17 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2besB1 LEU 17 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2besB1 LYS 18 H -0.09 0.32 -0.40 -0.55 8.42 7.70 2besB1 LYS 18 HA -0.05 0.05 0.39 -0.75 4.32 3.95 2besB1 LYS 18 HB2 -0.05 0.02 0.01 -0.04 1.87 1.80 2besB1 LYS 18 HB3 -0.14 0.15 0.09 -0.04 1.79 1.84 2besB1 LYS 18 HG2 -0.08 0.01 -0.36 -0.04 1.46 0.99 2besB1 LYS 18 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 2besB1 LYS 18 HD2 -0.00 0.02 -0.32 -0.04 1.69 1.35 2besB1 LYS 18 HD3 -0.02 -0.02 -0.40 -0.04 1.68 1.20 2besB1 LYS 18 HE2 -0.04 -0.03 -0.50 -0.04 2.99 2.38 2besB1 LYS 18 HE3 -0.03 -0.02 -0.16 -0.04 2.99 2.74 2besB1 GLN 19 H -0.24 0.39 -0.23 -0.55 8.47 7.84 2besB1 GLN 19 HA -0.12 0.08 0.41 -0.75 4.36 3.98 2besB1 GLN 19 HB2 -0.19 0.08 0.07 -0.04 2.15 2.08 2besB1 GLN 19 HB3 -0.13 -0.01 0.04 -0.04 2.02 1.88 2besB1 GLN 19 HG2 -0.81 0.21 0.02 -0.04 2.40 1.78 2besB1 GLN 19 HG3 -0.43 -0.04 -0.03 -0.04 2.39 1.84 2besB1 GLN 19 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2besB1 GLN 19 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.58 2besB1 ARG 20 H -0.08 0.30 -0.28 -0.55 8.46 7.85 2besB1 ARG 20 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2besB1 ARG 20 HB2 -0.03 0.09 0.09 -0.04 1.90 2.01 2besB1 ARG 20 HB3 -0.01 -0.03 -0.00 -0.04 1.80 1.71 2besB1 ARG 20 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 2besB1 ARG 20 HG3 -0.04 0.07 0.02 -0.04 1.67 1.68 2besB1 ARG 20 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 2besB1 ARG 20 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2besB1 ILE 21 H -0.03 0.37 -0.31 -0.55 8.25 7.73 2besB1 ILE 21 HA 0.02 0.04 0.47 -0.75 4.18 3.95 2besB1 ILE 21 HB -0.02 0.09 0.10 -0.04 1.89 2.02 2besB1 ILE 21 HG12 -0.06 -0.03 -0.10 -0.04 1.49 1.26 2besB1 ILE 21 HG13 -0.04 0.00 -0.06 -0.04 1.21 1.07 2besB1 ILE 21 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 2besB1 ILE 21 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.57 2besB1 ILE 22 H -0.01 0.45 -0.19 -0.55 8.25 7.95 2besB1 ILE 22 HA 0.02 0.07 0.43 -0.75 4.18 3.94 2besB1 ILE 22 HB -0.02 0.08 0.13 -0.04 1.89 2.04 2besB1 ILE 22 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 2besB1 ILE 22 HG13 -0.01 0.04 -0.00 -0.04 1.21 1.20 2besB1 ILE 22 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 2besB1 ILE 22 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 2besB1 GLU 23 H 0.01 0.35 -0.29 -0.55 8.60 8.13 2besB1 GLU 23 HA 0.01 0.06 0.43 -0.75 4.29 4.04 2besB1 GLU 23 HB2 0.00 0.10 0.14 -0.04 2.09 2.28 2besB1 GLU 23 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 2besB1 GLU 23 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 2besB1 GLU 23 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2besB1 HIS 24 H 0.12 0.35 -0.31 -0.55 8.41 8.03 2besB1 HIS 24 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2besB1 HIS 24 HB2 -0.00 0.01 0.10 -0.04 3.26 3.33 2besB1 HIS 24 HB3 0.00 0.07 0.12 -0.04 3.20 3.36 2besB1 HIS 24 HD2 0.02 0.05 -0.26 -0.04 6.97 6.74 2besB1 HIS 24 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 2besB1 LEU 25 H 0.10 0.44 -0.29 -0.55 8.37 8.08 2besB1 LEU 25 HA 0.15 0.06 0.35 -0.75 4.35 4.15 2besB1 LEU 25 HB2 0.06 0.08 0.10 -0.04 1.64 1.83 2besB1 LEU 25 HB3 0.09 -0.02 -0.13 -0.04 1.64 1.54 2besB1 LEU 25 HG 0.10 0.01 -0.04 -0.04 1.64 1.67 2besB1 LEU 25 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.72 2besB1 LEU 25 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.67 2besB1 LYS 26 H 0.02 0.38 -0.21 -0.55 8.42 8.06 2besB1 LYS 26 HA 0.00 0.27 0.48 -0.75 4.32 4.32 2besB1 LYS 26 HB2 -0.00 0.06 0.17 -0.04 1.87 2.05 2besB1 LYS 26 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 2besB1 LYS 26 HG2 -0.00 0.05 0.09 -0.04 1.46 1.56 2besB1 LYS 26 HG3 0.01 0.11 0.10 -0.04 1.46 1.63 2besB1 LYS 26 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 2besB1 LYS 26 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2besB1 LYS 26 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2besB1 LYS 26 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2besB1 GLN 27 H -0.04 0.32 -0.31 -0.55 8.47 7.89 2besB1 GLN 27 HA -0.05 0.05 0.44 -0.75 4.36 4.05 2besB1 GLN 27 HB2 -0.11 0.09 0.12 -0.04 2.15 2.22 2besB1 GLN 27 HB3 -0.09 -0.06 0.06 -0.04 2.02 1.89 2besB1 GLN 27 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.32 2besB1 GLN 27 HG3 -0.03 0.04 0.03 -0.04 2.39 2.40 2besB1 GLN 27 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2besB1 GLN 27 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2besB1 THR 28 H -0.07 0.24 -0.50 -0.55 8.28 7.40 2besB1 THR 28 HA -0.10 0.14 0.84 -0.75 4.39 4.51 2besB1 THR 28 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2besB1 THR 28 HG23 -0.28 -0.03 -0.08 -0.04 1.22 0.79 2besB1 GLY 29 H -0.10 0.30 -0.28 -0.55 8.43 7.81 2besB1 GLY 29 HA2 -0.12 -0.00 0.28 -0.51 4.01 3.66 2besB1 GLY 29 HA3 -0.23 0.05 0.38 -0.51 4.01 3.69 2besB1 HIS 30 H -0.05 0.42 -0.04 -0.55 8.41 8.20 2besB1 HIS 30 HA -0.03 0.10 0.79 -0.75 4.63 4.73 2besB1 HIS 30 HB2 -0.01 -0.09 -0.02 -0.04 3.26 3.11 2besB1 HIS 30 HB3 -0.02 0.15 0.14 -0.04 3.20 3.43 2besB1 HIS 30 HD2 -0.01 -0.09 -0.08 -0.04 6.97 6.74 2besB1 HIS 30 HE1 -0.02 0.25 0.01 -0.04 7.75 7.94 2besB1 GLU 31 H 0.07 0.61 0.15 -0.55 8.60 8.89 2besB1 GLU 31 HA -0.00 0.19 0.84 -0.75 4.29 4.56 2besB1 GLU 31 HB2 -0.01 0.03 -0.16 -0.04 2.09 1.91 2besB1 GLU 31 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 2besB1 GLU 31 HG2 -0.04 0.06 -0.17 -0.04 2.34 2.14 2besB1 GLU 31 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.23 2besB1 PRO 32 HA -0.05 0.24 0.65 -0.51 4.44 4.77 2besB1 PRO 32 HB2 -0.00 -0.07 -0.03 -0.04 2.28 2.13 2besB1 PRO 32 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 2besB1 PRO 32 HG2 0.00 -0.02 0.09 -0.04 2.03 2.05 2besB1 PRO 32 HG3 0.02 0.16 0.11 -0.04 2.03 2.28 2besB1 PRO 32 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 2besB1 PRO 32 HD3 0.03 0.17 -0.34 -0.04 3.65 3.46 2besB1 ILE 33 H -0.09 0.62 0.38 -0.55 8.25 8.62 2besB1 ILE 33 HA -0.02 0.11 0.83 -0.75 4.18 4.34 2besB1 ILE 33 HB -0.34 0.00 0.10 -0.04 1.89 1.61 2besB1 ILE 33 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 2besB1 ILE 33 HG13 -0.16 0.08 -0.55 -0.04 1.21 0.54 2besB1 ILE 33 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 2besB1 ILE 33 HD13 -0.34 -0.00 -0.09 -0.04 0.88 0.41 2besB1 ASP 34 H 0.04 0.18 0.09 -0.55 8.40 8.17 2besB1 ASP 34 HA 0.06 0.10 0.62 -0.75 4.63 4.65 2besB1 ASP 34 HB2 0.03 0.03 0.06 -0.04 2.71 2.80 2besB1 ASP 34 HB3 0.05 0.01 0.12 -0.04 2.70 2.85 2besB1 CYS 35 H 0.11 0.66 0.42 -0.55 8.50 9.15 2besB1 CYS 35 HA 0.13 0.13 0.74 -0.75 4.58 4.83 2besB1 CYS 35 HB2 0.15 0.12 0.12 -0.04 2.97 3.33 2besB1 CYS 35 HB3 0.14 -0.09 0.11 -0.04 2.97 3.09 2besB1 GLY 36 H 0.09 0.04 -0.19 -0.55 8.43 7.82 2besB1 GLY 36 HA2 0.07 -0.07 0.01 -0.51 4.01 3.52 2besB1 GLY 36 HA3 0.27 0.16 0.80 -0.51 4.01 4.72 2besB1 ALA 37 H -0.57 0.35 0.20 -0.55 8.40 7.83 2besB1 ALA 37 HA -0.16 0.05 0.42 -0.75 4.34 3.89 2besB1 ALA 37 HB3 -0.54 0.01 0.09 -0.04 1.41 0.93 2besB1 LEU 38 H 0.06 0.15 0.14 -0.55 8.37 8.17 2besB1 LEU 38 HA 0.14 0.16 0.47 -0.75 4.35 4.36 2besB1 LEU 38 HB2 0.07 -0.01 0.04 -0.04 1.64 1.69 2besB1 LEU 38 HB3 0.08 0.06 0.09 -0.04 1.64 1.82 2besB1 LEU 38 HG 0.11 -0.09 0.01 -0.04 1.64 1.62 2besB1 LEU 38 HD13 0.07 0.02 -0.02 -0.04 0.93 0.97 2besB1 LEU 38 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 2besB1 ARG 39 H -0.07 0.08 -0.12 -0.55 8.46 7.80 2besB1 ARG 39 HA -0.20 0.16 0.38 -0.75 4.34 3.93 2besB1 ARG 39 HB2 -0.07 0.01 0.07 -0.04 1.90 1.87 2besB1 ARG 39 HB3 0.00 0.14 -0.00 -0.04 1.80 1.90 2besB1 ARG 39 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.50 2besB1 ARG 39 HG3 -0.06 -0.13 -0.11 -0.04 1.67 1.34 2besB1 ARG 39 HD2 -0.05 0.08 -0.21 -0.04 3.22 3.01 2besB1 ARG 39 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.15 2besB1 TYR 40 H -0.33 0.18 0.07 -0.55 8.29 7.66 2besB1 TYR 40 HA -0.53 0.01 0.48 -0.75 4.56 3.77 2besB1 TYR 40 HB2 -0.31 0.03 0.07 -0.04 3.06 2.81 2besB1 TYR 40 HB3 -0.16 0.04 0.13 -0.04 2.98 2.95 2besB1 TYR 40 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 2besB1 TYR 40 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 2besB1 ASP 41 H -0.52 0.17 0.10 -0.55 8.40 7.60 2besB1 ASP 41 HA -0.24 0.17 0.66 -0.75 4.63 4.46 2besB1 ASP 41 HB2 -0.10 0.16 -0.10 -0.04 2.71 2.63 2besB1 ASP 41 HB3 -0.10 -0.04 0.17 -0.04 2.70 2.68 2besB1 ALA 42 H -0.37 0.26 0.08 -0.55 8.40 7.81 2besB1 ALA 42 HA -0.80 0.00 0.35 -0.75 4.34 3.13 2besB1 ALA 42 HB3 -0.15 0.04 0.09 -0.04 1.41 1.36 2besB1 ASP 43 H -0.19 0.01 -0.40 -0.55 8.40 7.27 2besB1 ASP 43 HA -0.13 0.21 0.79 -0.75 4.63 4.75 2besB1 ASP 43 HB2 -0.05 0.00 -0.04 -0.04 2.71 2.58 2besB1 ASP 43 HB3 -0.04 0.05 0.10 -0.04 2.70 2.77 2besB1 ASP 44 H 0.02 0.31 -0.05 -0.55 8.40 8.13 2besB1 ASP 44 HA 0.08 0.09 0.42 -0.75 4.63 4.46 2besB1 ASP 44 HB2 0.27 0.03 0.15 -0.04 2.71 3.11 2besB1 ASP 44 HB3 0.09 0.00 0.15 -0.04 2.70 2.90 2besB1 ASP 45 H 0.09 0.17 0.21 -0.55 8.40 8.32 2besB1 ASP 45 HA 0.04 0.14 0.95 -0.75 4.63 5.01 2besB1 ASP 45 HB2 -0.10 -0.02 0.13 -0.04 2.71 2.68 2besB1 ASP 45 HB3 -0.17 0.01 0.09 -0.04 2.70 2.58 2besB1 TYR 46 H -0.06 0.16 0.17 -0.55 8.29 8.01 2besB1 TYR 46 HA 0.28 0.06 0.23 -0.75 4.56 4.38 2besB1 TYR 46 HB2 0.06 0.00 -0.05 -0.04 3.06 3.03 2besB1 TYR 46 HB3 0.01 -0.09 0.10 -0.04 2.98 2.95 2besB1 TYR 46 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 2besB1 TYR 46 HE2 0.01 0.13 -0.00 -0.04 6.85 6.95 2besB1 PRO 47 HA 0.09 0.06 0.24 -0.51 4.44 4.32 2besB1 PRO 47 HB2 -0.16 0.06 0.02 -0.04 2.28 2.17 2besB1 PRO 47 HB3 -0.09 0.13 0.04 -0.04 2.02 2.06 2besB1 PRO 47 HG2 -0.34 0.11 0.03 -0.04 2.03 1.78 2besB1 PRO 47 HG3 -0.55 0.06 0.05 -0.04 2.03 1.55 2besB1 PRO 47 HD2 -0.37 0.09 -0.27 -0.04 3.68 3.10 2besB1 PRO 47 HD3 -1.47 -0.04 0.11 -0.04 3.65 2.21 2besB1 ALA 48 H -0.20 0.18 -0.21 -0.55 8.40 7.62 2besB1 ALA 48 HA -0.13 0.11 0.29 -0.75 4.34 3.86 2besB1 ALA 48 HB3 -0.38 0.03 0.06 -0.04 1.41 1.07 2besB1 PHE 49 H -0.21 0.18 -0.17 -0.55 8.34 7.59 2besB1 PHE 49 HA 0.03 0.20 0.44 -0.75 4.62 4.53 2besB1 PHE 49 HB2 0.06 -0.02 -0.05 -0.04 3.15 3.10 2besB1 PHE 49 HB3 0.05 0.02 -0.04 -0.04 3.06 3.05 2besB1 PHE 49 HD2 0.04 0.08 -0.12 -0.04 7.28 7.24 2besB1 PHE 49 HE2 0.02 -0.06 0.00 -0.04 7.38 7.30 2besB1 PHE 49 HZ 0.01 -0.04 0.05 -0.04 7.32 7.29 2besB1 CYS 50 H 0.17 0.36 -0.21 -0.55 8.50 8.26 2besB1 CYS 50 HA 0.11 0.07 0.43 -0.75 4.58 4.43 2besB1 CYS 50 HB2 0.14 0.06 -0.01 -0.04 2.97 3.11 2besB1 CYS 50 HB3 0.09 0.11 -0.02 -0.04 2.97 3.11 2besB1 ILE 51 H 0.04 0.57 -0.05 -0.55 8.25 8.26 2besB1 ILE 51 HA 0.02 0.11 0.44 -0.75 4.18 3.99 2besB1 ILE 51 HB -0.02 0.02 0.06 -0.04 1.89 1.91 2besB1 ILE 51 HG12 0.01 0.13 -0.05 -0.04 1.49 1.54 2besB1 ILE 51 HG13 0.03 -0.11 -0.06 -0.04 1.21 1.02 2besB1 ILE 51 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2besB1 ILE 51 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.66 2besB1 ALA 52 H 0.02 0.30 -0.36 -0.55 8.40 7.81 2besB1 ALA 52 HA -0.02 0.07 0.45 -0.75 4.34 4.09 2besB1 ALA 52 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2besB1 ALA 53 H 0.06 0.28 -0.28 -0.55 8.40 7.92 2besB1 ALA 53 HA 0.03 0.08 0.34 -0.75 4.34 4.04 2besB1 ALA 53 HB3 0.10 0.04 -0.12 -0.04 1.41 1.38 2besB1 ALA 54 H 0.02 0.41 -0.24 -0.55 8.40 8.04 2besB1 ALA 54 HA 0.01 0.07 0.39 -0.75 4.34 4.05 2besB1 ALA 54 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2besB1 THR 55 H -0.03 0.44 -0.22 -0.55 8.28 7.92 2besB1 THR 55 HA -0.04 0.09 0.41 -0.75 4.39 4.09 2besB1 THR 55 HB -0.05 0.03 0.14 -0.04 4.32 4.40 2besB1 THR 55 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2besB1 ARG 56 H -0.16 0.39 -0.28 -0.55 8.46 7.85 2besB1 ARG 56 HA -0.22 0.04 0.39 -0.75 4.34 3.79 2besB1 ARG 56 HB2 -0.60 0.08 0.07 -0.04 1.90 1.42 2besB1 ARG 56 HB3 -0.95 -0.02 -0.02 -0.04 1.80 0.77 2besB1 ARG 56 HG2 -0.16 -0.04 -0.01 -0.04 1.67 1.42 2besB1 ARG 56 HG3 -0.14 0.04 0.06 -0.04 1.67 1.59 2besB1 ARG 56 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.06 2besB1 ARG 56 HD3 -0.07 0.01 -0.07 -0.04 3.22 3.05 2besB1 THR 57 H -0.19 0.25 -0.44 -0.55 8.28 7.36 2besB1 THR 57 HA 0.01 0.08 0.37 -0.75 4.39 4.10 2besB1 THR 57 HB 0.00 0.04 0.04 -0.04 4.32 4.36 2besB1 THR 57 HG23 0.10 -0.01 -0.36 -0.04 1.22 0.90 2besB1 VAL 58 H -0.05 0.44 -0.20 -0.55 8.24 7.88 2besB1 VAL 58 HA -0.01 0.05 0.34 -0.75 4.13 3.75 2besB1 VAL 58 HB -0.03 0.06 0.08 -0.04 2.12 2.19 2besB1 VAL 58 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 2besB1 VAL 58 HG23 -0.02 0.06 -0.17 -0.04 0.95 0.78 2besB1 ALA 59 H -0.07 0.32 -0.36 -0.55 8.40 7.74 2besB1 ALA 59 HA -0.02 0.03 0.44 -0.75 4.34 4.04 2besB1 ALA 59 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.38 2besB1 ASP 60 H -0.01 0.29 -0.84 -0.55 8.40 7.29 2besB1 ASP 60 HA 0.04 0.08 0.78 -0.75 4.63 4.78 2besB1 ASP 60 HB2 0.06 -0.06 -0.07 -0.04 2.71 2.60 2besB1 ASP 60 HB3 0.15 0.07 0.19 -0.04 2.70 3.08 2besB1 PRO 61 HA 0.02 0.10 0.42 -0.51 4.44 4.46 2besB1 PRO 61 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 2besB1 PRO 61 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 2besB1 PRO 61 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 2besB1 PRO 61 HG3 0.01 0.15 0.06 -0.04 2.03 2.21 2besB1 PRO 61 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 2besB1 PRO 61 HD3 0.01 0.21 -0.47 -0.04 3.65 3.36 2besB1 GLY 62 H 0.02 0.17 0.20 -0.55 8.43 8.27 2besB1 GLY 62 HA2 0.02 -0.04 0.41 -0.51 4.01 3.89 2besB1 GLY 62 HA3 0.03 0.11 0.80 -0.51 4.01 4.43 2besB1 SER 63 H 0.07 0.44 -0.12 -0.55 8.46 8.29 2besB1 SER 63 HA 0.04 0.03 0.76 -0.75 4.49 4.57 2besB1 SER 63 HB2 0.18 -0.08 0.08 -0.04 3.95 4.09 2besB1 SER 63 HB3 0.16 -0.05 0.11 -0.04 3.93 4.11 2besB1 LEU 64 H 0.05 0.60 0.42 -0.55 8.37 8.89 2besB1 LEU 64 HA 0.10 0.29 0.95 -0.75 4.35 4.94 2besB1 LEU 64 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 2besB1 LEU 64 HB3 0.13 -0.05 0.18 -0.04 1.64 1.87 2besB1 LEU 64 HG -0.10 0.02 -0.17 -0.04 1.64 1.35 2besB1 LEU 64 HD13 -0.54 -0.01 -0.07 -0.04 0.93 0.27 2besB1 LEU 64 HD23 -0.19 0.02 0.02 -0.04 0.89 0.71 2besB1 GLY 65 H 0.34 0.55 0.44 -0.55 8.43 9.21 2besB1 GLY 65 HA2 0.18 0.11 0.78 -0.51 4.01 4.57 2besB1 GLY 65 HA3 0.15 0.00 0.32 -0.51 4.01 3.97 2besB1 ILE 66 H 0.08 0.57 0.27 -0.55 8.25 8.62 2besB1 ILE 66 HA -0.10 0.23 0.95 -0.75 4.18 4.50 2besB1 ILE 66 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 2besB1 ILE 66 HG12 -0.19 0.08 -0.09 -0.04 1.49 1.25 2besB1 ILE 66 HG13 0.12 -0.04 -0.60 -0.04 1.21 0.65 2besB1 ILE 66 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 2besB1 ILE 66 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.76 2besB1 VAL 67 H -0.05 0.57 0.32 -0.55 8.24 8.53 2besB1 VAL 67 HA 0.02 0.34 1.11 -0.75 4.13 4.85 2besB1 VAL 67 HB 0.03 -0.14 -0.09 -0.04 2.12 1.88 2besB1 VAL 67 HG13 0.05 0.02 -0.10 -0.04 0.97 0.91 2besB1 VAL 67 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2besB1 LEU 68 H 0.00 0.61 0.44 -0.55 8.37 8.87 2besB1 LEU 68 HA -0.02 0.25 1.11 -0.75 4.35 4.93 2besB1 LEU 68 HB2 -0.02 0.03 0.17 -0.04 1.64 1.79 2besB1 LEU 68 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 2besB1 LEU 68 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 2besB1 LEU 68 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 2besB1 LEU 68 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.54 2besB1 GLY 69 H -0.04 0.52 0.25 -0.55 8.43 8.62 2besB1 GLY 69 HA2 -0.07 0.04 0.62 -0.51 4.01 4.09 2besB1 GLY 69 HA3 -0.11 -0.10 0.35 -0.51 4.01 3.64 2besB1 GLY 70 H -0.08 0.14 0.17 -0.55 8.43 8.11 2besB1 GLY 70 HA2 -0.01 0.20 0.59 -0.51 4.01 4.27 2besB1 GLY 70 HA3 -0.03 0.15 0.38 -0.51 4.01 4.00 2besB1 SER 71 H -0.08 -0.07 0.12 -0.55 8.46 7.89 2besB1 SER 71 HA -0.06 0.32 0.86 -0.75 4.49 4.85 2besB1 SER 71 HB2 -0.07 0.16 0.06 -0.04 3.95 4.06 2besB1 SER 71 HB3 -0.06 0.13 0.03 -0.04 3.93 3.98 2besB1 GLY 72 H -0.09 -0.15 -0.09 -0.55 8.43 7.56 2besB1 GLY 72 HA2 -0.07 0.01 0.11 -0.51 4.01 3.55 2besB1 GLY 72 HA3 -0.03 0.26 0.04 -0.51 4.01 3.77 2besB1 ASN 73 H -0.09 -0.04 -0.41 -0.55 8.53 7.43 2besB1 ASN 73 HA -0.05 0.26 0.45 -0.75 4.76 4.67 2besB1 ASN 73 HB2 -0.07 -0.10 0.01 -0.04 2.88 2.68 2besB1 ASN 73 HB3 -0.06 0.10 -0.10 -0.04 2.79 2.69 2besB1 ASN 73 HD21 -0.06 0.08 -0.05 -0.04 7.03 6.96 2besB1 ASN 73 HD22 -0.06 -0.06 -0.05 -0.04 7.74 7.53 2besB1 GLY 74 H -0.21 0.03 0.02 -0.55 8.43 7.72 2besB1 GLY 74 HA2 -0.09 0.21 0.50 -0.51 4.01 4.12 2besB1 GLY 74 HA3 -0.55 0.04 0.26 -0.51 4.01 3.25 2besB1 GLU 75 H -0.25 -0.09 -0.72 -0.55 8.60 7.00 2besB1 GLU 75 HA -0.02 0.10 0.32 -0.75 4.29 3.94 2besB1 GLU 75 HB2 -0.09 0.08 -0.19 -0.04 2.09 1.85 2besB1 GLU 75 HB3 -0.02 0.12 -0.25 -0.04 1.99 1.80 2besB1 GLU 75 HG2 -0.07 0.09 -0.59 -0.04 2.34 1.73 2besB1 GLU 75 HG3 -0.05 0.06 -0.20 -0.04 2.34 2.12 2besB1 GLN 76 H -0.05 0.31 -0.17 -0.55 8.47 8.01 2besB1 GLN 76 HA -0.00 0.10 0.38 -0.75 4.36 4.08 2besB1 GLN 76 HB2 -0.01 0.21 -0.16 -0.04 2.15 2.16 2besB1 GLN 76 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 2besB1 GLN 76 HG2 -0.01 -0.07 -0.08 -0.04 2.40 2.20 2besB1 GLN 76 HG3 -0.03 -0.02 0.20 -0.04 2.39 2.51 2besB1 GLN 76 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 2besB1 GLN 76 HE22 -0.00 -0.12 -0.03 -0.04 7.69 7.49 2besB1 ILE 77 H -0.01 0.30 -0.31 -0.55 8.25 7.68 2besB1 ILE 77 HA 0.03 0.14 0.39 -0.75 4.18 3.98 2besB1 ILE 77 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2besB1 ILE 77 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 2besB1 ILE 77 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2besB1 ILE 77 HG23 0.05 0.01 -0.18 -0.04 0.93 0.78 2besB1 ILE 77 HD13 0.00 -0.05 -0.15 -0.04 0.88 0.64 2besB1 ALA 78 H 0.08 0.28 -0.33 -0.55 8.40 7.88 2besB1 ALA 78 HA 0.07 0.08 0.37 -0.75 4.34 4.11 2besB1 ALA 78 HB3 0.16 0.01 0.03 -0.04 1.41 1.58 2besB1 ALA 79 H 0.05 0.32 -0.34 -0.55 8.40 7.87 2besB1 ALA 79 HA 0.03 0.05 0.27 -0.75 4.34 3.94 2besB1 ALA 79 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2besB1 ASN 80 H 0.03 0.30 -0.50 -0.55 8.53 7.82 2besB1 ASN 80 HA 0.02 0.10 0.34 -0.75 4.76 4.47 2besB1 ASN 80 HB2 0.03 0.04 0.13 -0.04 2.88 3.04 2besB1 ASN 80 HB3 0.03 -0.02 0.02 -0.04 2.79 2.78 2besB1 ASN 80 HD21 0.01 0.35 0.08 -0.04 7.03 7.42 2besB1 ASN 80 HD22 0.02 -0.10 -0.16 -0.04 7.74 7.46 2besB1 LYS 81 H 0.03 0.23 -0.46 -0.55 8.42 7.67 2besB1 LYS 81 HA 0.04 0.09 0.60 -0.75 4.32 4.30 2besB1 LYS 81 HB2 0.03 0.11 0.05 -0.04 1.87 2.01 2besB1 LYS 81 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 2besB1 LYS 81 HG2 0.04 0.19 0.04 -0.04 1.46 1.69 2besB1 LYS 81 HG3 0.03 -0.12 -0.00 -0.04 1.46 1.32 2besB1 LYS 81 HD2 0.05 0.01 0.00 -0.04 1.69 1.70 2besB1 LYS 81 HD3 0.05 0.06 -0.18 -0.04 1.68 1.57 2besB1 LYS 81 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2besB1 LYS 81 HE3 0.04 -0.07 -0.05 -0.04 2.99 2.87 2besB1 VAL 82 H 0.02 0.23 -0.41 -0.55 8.24 7.53 2besB1 VAL 82 HA 0.00 0.04 0.50 -0.75 4.13 3.93 2besB1 VAL 82 HB 0.00 0.14 0.06 -0.04 2.12 2.28 2besB1 VAL 82 HG13 -0.01 0.02 -0.26 -0.04 0.97 0.68 2besB1 VAL 82 HG23 0.00 -0.04 0.04 -0.04 0.95 0.91 2besB1 PRO 83 HA 0.00 0.04 0.48 -0.51 4.44 4.46 2besB1 PRO 83 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2besB1 PRO 83 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2besB1 PRO 83 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2besB1 PRO 83 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 2besB1 PRO 83 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 2besB1 PRO 83 HD3 0.01 0.25 0.30 -0.04 3.65 4.17 2besB1 GLY 84 H -0.01 0.15 0.16 -0.55 8.43 8.19 2besB1 GLY 84 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.79 2besB1 GLY 84 HA3 -0.02 0.11 0.48 -0.51 4.01 4.07 2besB1 ALA 85 H -0.00 0.44 -0.42 -0.55 8.40 7.87 2besB1 ALA 85 HA -0.01 0.05 0.47 -0.75 4.34 4.10 2besB1 ALA 85 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 2besB1 ARG 86 H -0.01 0.14 0.09 -0.55 8.46 8.14 2besB1 ARG 86 HA -0.00 0.14 0.70 -0.75 4.34 4.43 2besB1 ARG 86 HB2 -0.04 -0.04 0.20 -0.04 1.90 1.97 2besB1 ARG 86 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 2besB1 ARG 86 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2besB1 ARG 86 HG3 -0.04 0.07 -0.42 -0.04 1.67 1.24 2besB1 ARG 86 HD2 -0.07 0.01 0.00 -0.04 3.22 3.12 2besB1 ARG 86 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2besB1 CYS 87 H 0.01 0.24 -0.04 -0.55 8.50 8.17 2besB1 CYS 87 HA -0.00 0.38 0.99 -0.75 4.58 5.19 2besB1 CYS 87 HB2 0.01 0.01 -0.24 -0.04 2.97 2.70 2besB1 CYS 87 HB3 0.00 0.07 0.03 -0.04 2.97 3.03 2besB1 ALA 88 H -0.02 0.50 0.22 -0.55 8.40 8.56 2besB1 ALA 88 HA 0.01 0.12 0.68 -0.75 4.34 4.40 2besB1 ALA 88 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2besB1 LEU 89 H 0.05 0.20 0.13 -0.55 8.37 8.20 2besB1 LEU 89 HA 0.01 0.10 0.91 -0.75 4.35 4.62 2besB1 LEU 89 HB2 0.04 -0.00 -0.00 -0.04 1.64 1.64 2besB1 LEU 89 HB3 0.13 -0.02 0.12 -0.04 1.64 1.83 2besB1 LEU 89 HG 0.16 0.08 -0.30 -0.04 1.64 1.54 2besB1 LEU 89 HD13 0.01 0.02 -0.25 -0.04 0.93 0.68 2besB1 LEU 89 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2besB1 ALA 90 H -0.02 0.52 0.17 -0.55 8.40 8.52 2besB1 ALA 90 HA -0.08 0.02 0.73 -0.75 4.34 4.26 2besB1 ALA 90 HB3 -0.13 0.04 0.00 -0.04 1.41 1.28 2besB1 TRP 91 H -0.28 0.13 0.13 -0.55 7.97 7.40 2besB1 TRP 91 HA 0.11 0.20 0.82 -0.75 4.62 5.00 2besB1 TRP 91 HB2 0.15 0.02 0.16 -0.04 3.23 3.53 2besB1 TRP 91 HB3 0.08 0.02 -0.06 -0.04 3.23 3.23 2besB1 TRP 91 HD1 0.00 0.12 -0.08 -0.04 7.22 7.22 2besB1 TRP 91 HE1 0.00 0.05 0.01 -0.04 10.20 10.22 2besB1 TRP 91 HE3 0.06 0.01 0.01 -0.04 7.59 7.63 2besB1 TRP 91 HZ2 0.00 0.04 -0.01 -0.04 7.44 7.42 2besB1 TRP 91 HZ3 0.02 0.01 0.00 -0.04 7.13 7.12 2besB1 TRP 91 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 2besB1 SER 92 H -0.37 0.19 0.10 -0.55 8.46 7.84 2besB1 SER 92 HA -0.21 0.20 0.45 -0.75 4.49 4.17 2besB1 SER 92 HB2 -0.36 -0.05 0.20 -0.04 3.95 3.70 2besB1 SER 92 HB3 -0.63 0.27 -0.04 -0.04 3.93 3.49 2besB1 VAL 93 H -0.18 0.22 0.14 -0.55 8.24 7.88 2besB1 VAL 93 HA -0.12 0.18 0.48 -0.75 4.13 3.92 2besB1 VAL 93 HB -0.10 -0.03 0.10 -0.04 2.12 2.05 2besB1 VAL 93 HG13 -0.06 0.04 -0.06 -0.04 0.97 0.85 2besB1 VAL 93 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.81 2besB1 GLN 94 H -0.23 0.05 -0.08 -0.55 8.47 7.66 2besB1 GLN 94 HA -0.13 0.19 0.45 -0.75 4.36 4.11 2besB1 GLN 94 HB2 -0.15 0.03 0.09 -0.04 2.15 2.08 2besB1 GLN 94 HB3 -0.27 -0.04 0.05 -0.04 2.02 1.72 2besB1 GLN 94 HG2 -0.14 -0.00 -0.17 -0.04 2.40 2.05 2besB1 GLN 94 HG3 -0.10 0.05 0.03 -0.04 2.39 2.33 2besB1 GLN 94 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.91 2besB1 GLN 94 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2besB1 THR 95 H -0.42 0.02 -0.18 -0.55 8.28 7.15 2besB1 THR 95 HA -0.18 0.13 0.46 -0.75 4.39 4.04 2besB1 THR 95 HB -0.20 0.16 0.10 -0.04 4.32 4.34 2besB1 THR 95 HG23 -0.51 0.01 0.01 -0.04 1.22 0.69 2besB1 ALA 96 H -0.18 0.27 -0.28 -0.55 8.40 7.66 2besB1 ALA 96 HA -0.03 0.07 0.51 -0.75 4.34 4.14 2besB1 ALA 96 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2besB1 ALA 97 H -0.07 0.29 -0.23 -0.55 8.40 7.84 2besB1 ALA 97 HA 0.00 0.24 0.44 -0.75 4.34 4.27 2besB1 ALA 97 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2besB1 LEU 98 H -0.11 0.44 -0.11 -0.55 8.37 8.05 2besB1 LEU 98 HA -0.22 0.03 0.48 -0.75 4.35 3.89 2besB1 LEU 98 HB2 -0.14 0.02 0.10 -0.04 1.64 1.58 2besB1 LEU 98 HB3 -0.26 -0.04 0.05 -0.04 1.64 1.34 2besB1 LEU 98 HG -0.17 0.11 0.07 -0.04 1.64 1.61 2besB1 LEU 98 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.66 2besB1 LEU 98 HD23 -0.51 -0.00 0.01 -0.04 0.89 0.34 2besB1 ALA 99 H -0.02 0.32 -0.50 -0.55 8.40 7.65 2besB1 ALA 99 HA 0.02 -0.03 0.51 -0.75 4.34 4.08 2besB1 ALA 99 HB3 0.06 0.08 0.09 -0.04 1.41 1.61 2besB1 ARG 100 H 0.08 0.33 -0.23 -0.55 8.46 8.08 2besB1 ARG 100 HA 0.08 0.08 0.46 -0.75 4.34 4.20 2besB1 ARG 100 HB2 0.05 0.03 0.06 -0.04 1.90 1.99 2besB1 ARG 100 HB3 0.06 0.06 -0.20 -0.04 1.80 1.67 2besB1 ARG 100 HG2 0.13 -0.11 0.10 -0.04 1.67 1.75 2besB1 ARG 100 HG3 -0.10 0.22 0.15 -0.04 1.67 1.90 2besB1 ARG 100 HD2 0.01 0.06 -0.05 -0.04 3.22 3.21 2besB1 ARG 100 HD3 -0.67 0.02 0.02 -0.04 3.22 2.55 2besB1 GLU 101 H 0.05 0.44 -0.01 -0.55 8.60 8.53 2besB1 GLU 101 HA 0.18 0.11 0.42 -0.75 4.29 4.25 2besB1 GLU 101 HB2 0.01 0.21 0.14 -0.04 2.09 2.42 2besB1 GLU 101 HB3 -0.07 -0.14 0.17 -0.04 1.99 1.91 2besB1 GLU 101 HG2 0.21 -0.09 -0.08 -0.04 2.34 2.34 2besB1 GLU 101 HG3 0.06 0.08 0.05 -0.04 2.34 2.49 2besB1 HIS 102 H 0.06 0.42 -0.01 -0.55 8.41 8.34 2besB1 HIS 102 HA -0.74 0.07 0.83 -0.75 4.63 4.04 2besB1 HIS 102 HB2 -0.10 0.18 0.18 -0.04 3.26 3.49 2besB1 HIS 102 HB3 -0.27 -0.03 -0.00 -0.04 3.20 2.86 2besB1 HIS 102 HD2 0.04 0.00 -0.00 -0.04 6.97 6.97 2besB1 HIS 102 HE1 0.09 0.00 -0.02 -0.04 7.75 7.77 2besB1 ASN 103 H 0.08 0.28 -0.01 -0.55 8.53 8.33 2besB1 ASN 103 HA 0.02 0.13 0.61 -0.75 4.76 4.76 2besB1 ASN 103 HB2 0.01 0.16 0.15 -0.04 2.88 3.16 2besB1 ASN 103 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 2besB1 ASN 103 HD21 0.09 -0.05 -0.09 -0.04 7.03 6.94 2besB1 ASN 103 HD22 0.07 0.10 -0.17 -0.04 7.74 7.70 2besB1 ASN 104 H 0.02 0.16 -0.32 -0.55 8.53 7.85 2besB1 ASN 104 HA -0.27 0.15 0.33 -0.75 4.76 4.22 2besB1 ASN 104 HB2 -2.26 -0.10 -0.15 -0.04 2.88 0.33 2besB1 ASN 104 HB3 -0.76 0.09 0.08 -0.04 2.79 2.16 2besB1 ASN 104 HD21 -0.72 -0.01 0.03 -0.04 7.03 6.29 2besB1 ASN 104 HD22 -0.97 -0.03 0.01 -0.04 7.74 6.71 2besB1 ALA 105 H -0.02 0.41 -0.23 -0.55 8.40 8.01 2besB1 ALA 105 HA -0.03 0.05 0.48 -0.75 4.34 4.08 2besB1 ALA 105 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 2besB1 GLN 106 H 0.01 0.12 0.36 -0.55 8.47 8.41 2besB1 GLN 106 HA 0.05 0.17 0.62 -0.75 4.36 4.45 2besB1 GLN 106 HB2 0.04 -0.13 0.03 -0.04 2.15 2.05 2besB1 GLN 106 HB3 0.05 0.15 0.13 -0.04 2.02 2.30 2besB1 GLN 106 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 2besB1 GLN 106 HG3 -0.06 0.11 0.09 -0.04 2.39 2.49 2besB1 GLN 106 HE21 -0.04 0.61 0.23 -0.04 6.97 7.73 2besB1 GLN 106 HE22 -0.05 -0.06 0.06 -0.04 7.69 7.60 2besB1 LEU 107 H 0.09 0.34 0.07 -0.55 8.37 8.32 2besB1 LEU 107 HA 0.15 0.39 1.03 -0.75 4.35 5.17 2besB1 LEU 107 HB2 0.02 -0.07 -0.12 -0.04 1.64 1.43 2besB1 LEU 107 HB3 -0.00 -0.09 -0.11 -0.04 1.64 1.40 2besB1 LEU 107 HG 0.10 0.18 -0.36 -0.04 1.64 1.53 2besB1 LEU 107 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 2besB1 LEU 107 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.60 2besB1 ILE 108 H -0.28 0.46 0.32 -0.55 8.25 8.20 2besB1 ILE 108 HA -0.18 0.31 0.79 -0.75 4.18 4.35 2besB1 ILE 108 HB -0.33 -0.09 -0.02 -0.04 1.89 1.41 2besB1 ILE 108 HG12 -2.49 0.15 -0.06 -0.04 1.49 -0.95 2besB1 ILE 108 HG13 -0.63 -0.08 0.12 -0.04 1.21 0.58 2besB1 ILE 108 HG23 -0.41 0.01 -0.14 -0.04 0.93 0.35 2besB1 ILE 108 HD13 -0.48 -0.01 -0.13 -0.04 0.88 0.22 2besB1 GLY 109 H -0.08 0.55 0.40 -0.55 8.43 8.76 2besB1 GLY 109 HA2 -0.06 0.36 1.04 -0.51 4.01 4.85 2besB1 GLY 109 HA3 -0.04 -0.00 0.39 -0.51 4.01 3.85 2besB1 ILE 110 H -0.03 0.48 0.33 -0.55 8.25 8.48 2besB1 ILE 110 HA 0.07 0.27 0.80 -0.75 4.18 4.57 2besB1 ILE 110 HB -0.01 -0.06 -0.06 -0.04 1.89 1.72 2besB1 ILE 110 HG12 -0.08 0.14 -0.12 -0.04 1.49 1.39 2besB1 ILE 110 HG13 -0.10 -0.09 -0.63 -0.04 1.21 0.36 2besB1 ILE 110 HG23 0.09 0.04 -0.12 -0.04 0.93 0.89 2besB1 ILE 110 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.60 2besB1 GLY 111 H 0.13 0.29 -0.01 -0.55 8.43 8.30 2besB1 GLY 111 HA2 -0.01 -0.14 0.13 -0.51 4.01 3.48 2besB1 GLY 111 HA3 -0.03 0.10 0.16 -0.51 4.01 3.72 2besB1 GLY 112 H -0.00 0.60 0.28 -0.55 8.43 8.77 2besB1 GLY 112 HA2 0.04 0.07 0.47 -0.51 4.01 4.07 2besB1 GLY 112 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 2besB1 ARG 113 H -0.02 0.26 0.08 -0.55 8.46 8.23 2besB1 ARG 113 HA -0.01 0.17 0.70 -0.75 4.34 4.45 2besB1 ARG 113 HB2 -0.03 0.05 0.08 -0.04 1.90 1.95 2besB1 ARG 113 HB3 -0.02 0.03 0.14 -0.04 1.80 1.90 2besB1 ARG 113 HG2 0.02 0.06 0.07 -0.04 1.67 1.77 2besB1 ARG 113 HG3 0.02 -0.02 0.08 -0.04 1.67 1.70 2besB1 ARG 113 HD2 0.01 -0.23 0.11 -0.04 3.22 3.06 2besB1 ARG 113 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 2besB1 MET 114 H -0.13 0.19 -0.47 -0.55 8.47 7.52 2besB1 MET 114 HA -0.17 0.17 0.78 -0.75 4.52 4.54 2besB1 MET 114 HB2 -0.63 0.09 0.09 -0.04 2.15 1.67 2besB1 MET 114 HB3 -0.43 0.00 0.11 -0.04 2.03 1.67 2besB1 MET 114 HG2 -0.12 0.00 0.07 -0.04 2.63 2.54 2besB1 MET 114 HG3 -0.14 -0.01 0.10 -0.04 2.56 2.47 2besB1 MET 114 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.84 2besB1 HIS 115 H -0.08 0.23 -0.06 -0.55 8.41 7.96 2besB1 HIS 115 HA 0.02 0.19 0.93 -0.75 4.63 5.01 2besB1 HIS 115 HB2 0.00 0.08 -0.07 -0.04 3.26 3.23 2besB1 HIS 115 HB3 0.01 -0.17 0.05 -0.04 3.20 3.05 2besB1 HIS 115 HD2 0.01 0.10 -0.02 -0.04 6.97 7.01 2besB1 HIS 115 HE1 0.23 0.13 0.07 -0.04 7.75 8.13 2besB1 THR 116 H 0.11 0.05 0.14 -0.55 8.28 8.02 2besB1 THR 116 HA 0.03 0.25 0.66 -0.75 4.39 4.58 2besB1 THR 116 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 2besB1 THR 116 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 2besB1 VAL 117 H 0.01 0.20 0.16 -0.55 8.24 8.05 2besB1 VAL 117 HA -0.01 0.15 0.43 -0.75 4.13 3.95 2besB1 VAL 117 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 2besB1 VAL 117 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.84 2besB1 VAL 117 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2besB1 ALA 118 H -0.00 0.10 -0.03 -0.55 8.40 7.92 2besB1 ALA 118 HA -0.04 0.15 0.34 -0.75 4.34 4.04 2besB1 ALA 118 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2besB1 GLU 119 H -0.00 0.02 -0.36 -0.55 8.60 7.71 2besB1 GLU 119 HA -0.05 0.12 0.46 -0.75 4.29 4.07 2besB1 GLU 119 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 2besB1 GLU 119 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.98 2besB1 GLU 119 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2besB1 GLU 119 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 2besB1 ALA 120 H -0.04 0.37 -0.29 -0.55 8.40 7.90 2besB1 ALA 120 HA -0.19 0.05 0.41 -0.75 4.34 3.85 2besB1 ALA 120 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 2besB1 LEU 121 H -0.12 0.45 -0.16 -0.55 8.37 8.00 2besB1 LEU 121 HA -0.26 0.08 0.44 -0.75 4.35 3.87 2besB1 LEU 121 HB2 -0.20 0.05 0.04 -0.04 1.64 1.48 2besB1 LEU 121 HB3 -0.72 0.04 -0.01 -0.04 1.64 0.91 2besB1 LEU 121 HG -0.14 0.13 0.00 -0.04 1.64 1.59 2besB1 LEU 121 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.71 2besB1 LEU 121 HD23 -0.30 0.00 -0.13 -0.04 0.89 0.43 2besB1 ALA 122 H -0.11 0.29 -0.36 -0.55 8.40 7.67 2besB1 ALA 122 HA -0.05 0.11 0.53 -0.75 4.34 4.18 2besB1 ALA 122 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 2besB1 ILE 123 H -0.13 0.34 -0.33 -0.55 8.25 7.59 2besB1 ILE 123 HA -0.10 -0.02 0.37 -0.75 4.18 3.68 2besB1 ILE 123 HB -0.17 0.19 0.08 -0.04 1.89 1.95 2besB1 ILE 123 HG12 -0.21 -0.11 -0.36 -0.04 1.49 0.76 2besB1 ILE 123 HG13 -0.20 0.01 -0.16 -0.04 1.21 0.82 2besB1 ILE 123 HG23 -0.13 0.02 -0.22 -0.04 0.93 0.55 2besB1 ILE 123 HD13 -0.49 0.02 -0.28 -0.04 0.88 0.09 2besB1 VAL 124 H -0.09 0.36 -0.27 -0.55 8.24 7.69 2besB1 VAL 124 HA 0.04 0.05 0.32 -0.75 4.13 3.79 2besB1 VAL 124 HB -0.10 0.06 0.10 -0.04 2.12 2.14 2besB1 VAL 124 HG13 0.04 0.02 -0.18 -0.04 0.97 0.80 2besB1 VAL 124 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.84 2besB1 ASP 125 H -0.02 0.38 -0.29 -0.55 8.40 7.93 2besB1 ASP 125 HA 0.06 0.09 0.32 -0.75 4.63 4.35 2besB1 ASP 125 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 2besB1 ASP 125 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.67 2besB1 ALA 126 H 0.00 0.33 -0.29 -0.55 8.40 7.90 2besB1 ALA 126 HA 0.00 0.05 0.41 -0.75 4.34 4.05 2besB1 ALA 126 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.46 2besB1 PHE 127 H 0.13 0.30 -0.34 -0.55 8.34 7.88 2besB1 PHE 127 HA -0.04 0.10 0.37 -0.75 4.62 4.30 2besB1 PHE 127 HB2 -0.06 -0.11 0.05 -0.04 3.15 2.99 2besB1 PHE 127 HB3 -0.06 0.09 0.11 -0.04 3.06 3.16 2besB1 PHE 127 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.12 2besB1 PHE 127 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.17 2besB1 PHE 127 HZ -0.01 0.18 -0.34 -0.04 7.32 7.11 2besB1 VAL 128 H -0.03 0.35 -0.20 -0.55 8.24 7.81 2besB1 VAL 128 HA -0.39 0.18 0.47 -0.75 4.13 3.64 2besB1 VAL 128 HB -0.39 0.01 0.08 -0.04 2.12 1.79 2besB1 VAL 128 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.71 2besB1 VAL 128 HG23 -0.24 0.02 -0.08 -0.04 0.95 0.61 2besB1 THR 129 H -0.05 0.08 -0.36 -0.55 8.28 7.40 2besB1 THR 129 HA 0.00 0.26 0.91 -0.75 4.39 4.81 2besB1 THR 129 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 2besB1 THR 129 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.14 2besB1 THR 130 H -0.04 0.27 -0.06 -0.55 8.28 7.90 2besB1 THR 130 HA -0.01 0.02 0.55 -0.75 4.39 4.21 2besB1 THR 130 HB -0.01 0.06 0.23 -0.04 4.32 4.55 2besB1 THR 130 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2besB1 PRO 131 HA 0.05 0.14 0.48 -0.51 4.44 4.60 2besB1 PRO 131 HB2 0.02 0.10 -0.09 -0.04 2.28 2.26 2besB1 PRO 131 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 2besB1 PRO 131 HG2 -0.00 -0.05 -0.03 -0.04 2.03 1.90 2besB1 PRO 131 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 2besB1 PRO 131 HD2 0.00 -0.05 0.22 -0.04 3.68 3.81 2besB1 PRO 131 HD3 0.00 0.31 0.31 -0.04 3.65 4.24 2besB1 TRP 132 H 0.24 0.15 0.11 -0.55 7.97 7.92 2besB1 TRP 132 HA -0.00 0.26 0.47 -0.75 4.62 4.59 2besB1 TRP 132 HB2 -0.01 0.11 0.11 -0.04 3.23 3.40 2besB1 TRP 132 HB3 -0.01 -0.00 0.16 -0.04 3.23 3.34 2besB1 TRP 132 HD1 0.01 0.03 -0.01 -0.04 7.22 7.21 2besB1 TRP 132 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 2besB1 TRP 132 HE3 0.01 0.33 0.11 -0.04 7.59 7.99 2besB1 TRP 132 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.38 2besB1 TRP 132 HZ3 -0.01 0.17 -0.15 -0.04 7.13 7.09 2besB1 TRP 132 HH2 0.11 -0.10 -0.28 -0.04 7.19 6.89 2besB1 SER 133 H -0.04 0.38 0.30 -0.55 8.46 8.56 2besB1 SER 133 HA -0.24 0.12 0.35 -0.75 4.49 3.97 2besB1 SER 133 HB2 -0.12 -0.08 0.11 -0.04 3.95 3.81 2besB1 SER 133 HB3 -0.03 0.04 0.19 -0.04 3.93 4.09 2besB1 LYS 134 H -2.86 0.14 -0.11 -0.55 8.42 5.04 2besB1 LYS 134 HA -1.14 0.03 0.23 -0.75 4.32 2.69 2besB1 LYS 134 HB2 -0.37 0.21 0.14 -0.04 1.87 1.82 2besB1 LYS 134 HB3 -0.25 -0.06 0.16 -0.04 1.79 1.59 2besB1 LYS 134 HG2 -0.53 -0.02 -0.08 -0.04 1.46 0.79 2besB1 LYS 134 HG3 -0.71 0.20 -0.44 -0.04 1.46 0.47 2besB1 LYS 134 HD2 -0.14 0.01 -0.06 -0.04 1.69 1.47 2besB1 LYS 134 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.49 2besB1 LYS 134 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 2besB1 LYS 134 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 2besB1 ALA 135 H -0.46 0.05 -0.27 -0.55 8.40 7.17 2besB1 ALA 135 HA -0.15 0.12 0.47 -0.75 4.34 4.02 2besB1 ALA 135 HB3 -0.11 0.01 0.08 -0.04 1.41 1.36 2besB1 GLN 136 H -0.08 0.18 0.20 -0.55 8.47 8.22 2besB1 GLN 136 HA 0.00 0.15 0.34 -0.75 4.36 4.10 2besB1 GLN 136 HB2 -0.04 0.07 0.17 -0.04 2.15 2.32 2besB1 GLN 136 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.01 2besB1 GLN 136 HG2 -0.01 -0.02 -0.14 -0.04 2.40 2.19 2besB1 GLN 136 HG3 -0.00 0.05 0.05 -0.04 2.39 2.45 2besB1 GLN 136 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2besB1 GLN 136 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 2besB1 ARG 137 H -0.14 0.09 -0.12 -0.55 8.46 7.73 2besB1 ARG 137 HA -0.04 0.11 0.43 -0.75 4.34 4.09 2besB1 ARG 137 HB2 -0.11 0.05 0.07 -0.04 1.90 1.87 2besB1 ARG 137 HB3 -0.13 0.00 0.09 -0.04 1.80 1.72 2besB1 ARG 137 HG2 -0.50 -0.11 0.02 -0.04 1.67 1.04 2besB1 ARG 137 HG3 -0.54 0.08 -0.19 -0.04 1.67 0.98 2besB1 ARG 137 HD2 -0.17 0.03 -0.02 -0.04 3.22 3.02 2besB1 ARG 137 HD3 -0.20 -0.01 0.01 -0.04 3.22 2.99 2besB1 HIS 138 H -0.15 0.10 -0.21 -0.55 8.41 7.60 2besB1 HIS 138 HA 0.11 0.07 0.54 -0.75 4.63 4.60 2besB1 HIS 138 HB2 0.20 0.03 0.15 -0.04 3.26 3.59 2besB1 HIS 138 HB3 0.50 0.34 0.13 -0.04 3.20 4.14 2besB1 HIS 138 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2besB1 HIS 138 HE1 -0.52 -0.01 -0.00 -0.04 7.75 7.17 2besB1 GLN 139 H 0.27 0.45 -0.12 -0.55 8.47 8.52 2besB1 GLN 139 HA 0.31 0.10 0.47 -0.75 4.36 4.49 2besB1 GLN 139 HB2 0.37 0.03 -0.02 -0.04 2.15 2.49 2besB1 GLN 139 HB3 0.15 0.06 0.02 -0.04 2.02 2.21 2besB1 GLN 139 HG2 0.17 0.01 -0.04 -0.04 2.40 2.50 2besB1 GLN 139 HG3 0.13 -0.03 -0.11 -0.04 2.39 2.34 2besB1 GLN 139 HE21 0.05 0.07 -0.01 -0.04 6.97 7.04 2besB1 GLN 139 HE22 0.09 -0.07 0.03 -0.04 7.69 7.69 2besB1 ARG 140 H 0.09 0.36 -0.29 -0.55 8.46 8.07 2besB1 ARG 140 HA 0.05 0.04 0.45 -0.75 4.34 4.13 2besB1 ARG 140 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 2besB1 ARG 140 HB3 0.03 0.10 0.16 -0.04 1.80 2.05 2besB1 ARG 140 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.52 2besB1 ARG 140 HG3 0.02 -0.01 0.06 -0.04 1.67 1.69 2besB1 ARG 140 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2besB1 ARG 140 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2besB1 ARG 141 H 0.09 0.41 -0.17 -0.55 8.46 8.23 2besB1 ARG 141 HA 0.04 0.02 0.49 -0.75 4.34 4.15 2besB1 ARG 141 HB2 0.12 0.15 0.20 -0.04 1.90 2.33 2besB1 ARG 141 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 2besB1 ARG 141 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 2besB1 ARG 141 HG3 0.04 -0.03 0.06 -0.04 1.67 1.70 2besB1 ARG 141 HD2 0.12 0.07 -0.01 -0.04 3.22 3.36 2besB1 ARG 141 HD3 0.09 -0.04 -0.00 -0.04 3.22 3.23 2besB1 ILE 142 H 0.09 0.49 -0.13 -0.55 8.25 8.15 2besB1 ILE 142 HA 0.01 0.04 0.49 -0.75 4.18 3.96 2besB1 ILE 142 HB 0.04 0.04 0.15 -0.04 1.89 2.08 2besB1 ILE 142 HG12 -0.09 0.05 0.03 -0.04 1.49 1.43 2besB1 ILE 142 HG13 0.03 -0.02 0.08 -0.04 1.21 1.26 2besB1 ILE 142 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.72 2besB1 ILE 142 HD13 -0.27 -0.03 -0.21 -0.04 0.88 0.33 2besB1 ASP 143 H 0.05 0.43 -0.31 -0.55 8.40 8.02 2besB1 ASP 143 HA 0.02 0.05 0.46 -0.75 4.63 4.40 2besB1 ASP 143 HB2 0.04 0.11 0.18 -0.04 2.71 3.01 2besB1 ASP 143 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 2besB1 ILE 144 H 0.03 0.42 -0.17 -0.55 8.25 7.98 2besB1 ILE 144 HA 0.03 0.03 0.51 -0.75 4.18 4.00 2besB1 ILE 144 HB 0.02 0.12 0.20 -0.04 1.89 2.20 2besB1 ILE 144 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 2besB1 ILE 144 HG13 0.03 0.08 0.10 -0.04 1.21 1.38 2besB1 ILE 144 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2besB1 ILE 144 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.79 2besB1 LEU 145 H 0.03 0.50 -0.13 -0.55 8.37 8.22 2besB1 LEU 145 HA 0.06 0.02 0.47 -0.75 4.35 4.15 2besB1 LEU 145 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 2besB1 LEU 145 HB3 0.02 0.13 0.13 -0.04 1.64 1.88 2besB1 LEU 145 HG 0.04 0.04 -0.14 -0.04 1.64 1.53 2besB1 LEU 145 HD13 0.08 -0.03 0.06 -0.04 0.93 1.00 2besB1 LEU 145 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2besB1 ALA 146 H 0.02 0.49 -0.21 -0.55 8.40 8.15 2besB1 ALA 146 HA -0.01 0.04 0.50 -0.75 4.34 4.11 2besB1 ALA 146 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2besB1 GLU 147 H 0.02 0.41 -0.31 -0.55 8.60 8.17 2besB1 GLU 147 HA -0.01 0.03 0.52 -0.75 4.29 4.08 2besB1 GLU 147 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 2besB1 GLU 147 HB3 0.03 0.15 0.21 -0.04 1.99 2.34 2besB1 GLU 147 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 2besB1 GLU 147 HG3 0.03 0.01 -0.14 -0.04 2.34 2.20 2besB1 TYR 148 H 0.10 0.44 -0.13 -0.55 8.29 8.15 2besB1 TYR 148 HA -0.07 0.03 0.55 -0.75 4.56 4.32 2besB1 TYR 148 HB2 -0.04 0.04 0.10 -0.04 3.06 3.12 2besB1 TYR 148 HB3 -0.06 0.13 0.14 -0.04 2.98 3.15 2besB1 TYR 148 HD2 -0.06 0.13 -0.32 -0.04 7.15 6.86 2besB1 TYR 148 HE2 0.02 0.01 -0.24 -0.04 6.85 6.60 2besB1 GLU 149 H -0.07 0.42 -0.26 -0.55 8.60 8.14 2besB1 GLU 149 HA -0.65 0.03 0.46 -0.75 4.29 3.37 2besB1 GLU 149 HB2 -0.06 0.10 0.15 -0.04 2.09 2.24 2besB1 GLU 149 HB3 -0.09 0.13 0.12 -0.04 1.99 2.12 2besB1 GLU 149 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2besB1 GLU 149 HG3 -0.09 0.00 0.08 -0.04 2.34 2.29 2besB1 ARG 150 H -0.14 0.22 -0.43 -0.55 8.46 7.56 2besB1 ARG 150 HA -0.06 0.05 0.46 -0.75 4.34 4.03 2besB1 ARG 150 HB2 -0.04 0.10 0.16 -0.04 1.90 2.07 2besB1 ARG 150 HB3 -0.05 0.09 0.17 -0.04 1.80 1.97 2besB1 ARG 150 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.46 2besB1 ARG 150 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 2besB1 ARG 150 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2besB1 ARG 150 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2besB1 THR 151 H -0.14 0.29 -0.04 -0.55 8.28 7.84 2besB1 THR 151 HA -0.00 0.19 0.84 -0.75 4.39 4.66 2besB1 THR 151 HB -0.00 -0.04 0.06 -0.04 4.32 4.30 2besB1 THR 151 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2besB1 HIS 152 H -0.49 0.51 -0.01 -0.55 8.41 7.88 2besB1 HIS 152 HA -1.03 0.14 0.31 -0.75 4.63 3.30 2besB1 HIS 152 HB2 -0.14 0.13 -0.01 -0.04 3.26 3.20 2besB1 HIS 152 HB3 -0.16 -0.11 0.22 -0.04 3.20 3.10 2besB1 HIS 152 HD2 -0.14 0.03 -0.35 -0.04 6.97 6.47 2besB1 HIS 152 HE1 -0.09 -0.04 0.01 -0.04 7.75 7.58 2besB1 GLU 153 H -0.01 0.08 -0.29 -0.55 8.60 7.83 2besB1 GLU 153 HA 0.12 0.10 0.78 -0.75 4.29 4.54 2besB1 GLU 153 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 2besB1 GLU 153 HB3 0.07 0.03 -0.06 -0.04 1.99 1.98 2besB1 GLU 153 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 2besB1 GLU 153 HG3 0.04 0.16 -0.23 -0.04 2.34 2.27 2besB1 ALA 154 H 0.19 0.12 0.03 -0.55 8.40 8.20 2besB1 ALA 154 HA 0.02 0.06 0.30 -0.75 4.34 3.96 2besB1 ALA 154 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2besB1 PRO 155 HA 0.03 0.10 0.50 -0.51 4.44 4.56 2besB1 PRO 155 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2besB1 PRO 155 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2besB1 PRO 155 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.94 2besB1 PRO 155 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2besB1 PRO 155 HD2 -0.18 0.00 0.18 -0.04 3.68 3.65 2besB1 PRO 155 HD3 0.04 0.18 0.20 -0.04 3.65 4.03 2besB1 PRO 156 HA 0.00 0.03 0.44 -0.51 4.44 4.39 2besB1 PRO 156 HB2 0.00 0.08 -0.06 -0.04 2.28 2.26 2besB1 PRO 156 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2besB1 PRO 156 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2besB1 PRO 156 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2besB1 PRO 156 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2besB1 PRO 156 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 2besB1 VAL 157 H -0.00 0.08 0.16 -0.55 8.24 7.92 2besB1 VAL 157 HA -0.01 0.16 0.65 -0.75 4.13 4.18 2besB1 VAL 157 HB -0.01 -0.04 0.04 -0.04 2.12 2.08 2besB1 VAL 157 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2besB1 VAL 157 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 2besB1 PRO 158 HA 0.00 0.15 0.40 -0.51 4.44 4.48 2besB1 PRO 158 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 2besB1 PRO 158 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 2besB1 PRO 158 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2besB1 PRO 158 HG3 0.00 0.08 0.03 -0.04 2.03 2.09 2besB1 PRO 158 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2besB1 PRO 158 HD3 -0.00 0.27 0.21 -0.04 3.65 4.08