============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 6 0.840 6.009 3.807 16.354 -99.200 -91.000 TYR 10 0.840 0.245 -9.492 15.688 -99.200 -91.000 PHE 18 1.000 0.253 -5.963 5.116 -99.200 -91.000 PHE 21 1.000 -2.804 -3.410 0.147 -99.200 -91.000 HIS 25 0.900 -3.474 0.929 -1.582 -99.200 -91.000 TYR 34 0.840 10.421 0.745 9.170 -99.200 -91.000 TYR 50 0.840 0.134 16.599 6.149 -99.200 -91.000 TYR 75 0.840 -4.911 2.042 14.897 -99.200 -91.000 PHE 77 1.000 -2.701 7.339 14.578 -99.200 -91.000 TYR 80 0.840 7.251 14.245 10.602 -99.200 -91.000 PHE 84 1.000 10.885 6.563 8.725 -99.200 -91.000 PHE 87 1.000 5.793 2.590 3.662 -99.200 -91.000 TYR 90 0.840 14.089 -1.023 5.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjeA1 MET 5 HA 0.14 -0.04 0.18 -0.75 4.52 4.05 2bjeA1 MET 5 HB2 0.03 0.02 0.10 -0.04 2.15 2.25 2bjeA1 MET 5 HB3 0.01 0.06 0.06 -0.04 2.03 2.12 2bjeA1 MET 5 HG2 -0.01 0.09 0.10 -0.04 2.63 2.77 2bjeA1 MET 5 HG3 -0.07 -1.13 0.29 -0.04 2.56 1.61 2bjeA1 MET 5 HE3 0.04 0.01 0.04 -0.04 2.10 2.15 2bjeA1 LEU 6 H -0.11 0.10 0.14 -0.55 8.37 7.95 2bjeA1 LEU 6 HA -0.30 0.15 0.58 -0.75 4.35 4.02 2bjeA1 LEU 6 HB2 -0.47 -0.02 0.14 -0.04 1.64 1.25 2bjeA1 LEU 6 HB3 -0.79 -0.01 -0.05 -0.04 1.64 0.75 2bjeA1 LEU 6 HG -0.54 -0.04 -0.01 -0.04 1.64 1.01 2bjeA1 LEU 6 HD13 -0.74 0.01 -0.02 -0.04 0.93 0.13 2bjeA1 LEU 6 HD23 -0.94 0.01 -0.18 -0.04 0.89 -0.27 2bjeA1 LYS 7 H 0.02 0.66 0.44 -0.55 8.42 8.99 2bjeA1 LYS 7 HA 0.15 0.11 0.97 -0.75 4.32 4.80 2bjeA1 LYS 7 HB2 0.18 -0.05 -0.05 -0.04 1.87 1.91 2bjeA1 LYS 7 HB3 0.25 0.11 0.13 -0.04 1.79 2.24 2bjeA1 LYS 7 HG2 0.08 0.04 -0.07 -0.04 1.46 1.47 2bjeA1 LYS 7 HG3 0.03 0.04 -0.34 -0.04 1.46 1.15 2bjeA1 LYS 7 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.45 2bjeA1 LYS 7 HD3 0.15 -0.02 -0.02 -0.04 1.68 1.76 2bjeA1 LYS 7 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 2bjeA1 LYS 7 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 2bjeA1 ARG 8 H 0.13 0.67 0.16 -0.55 8.46 8.87 2bjeA1 ARG 8 HA 0.02 0.28 1.09 -0.75 4.34 4.98 2bjeA1 ARG 8 HB2 -0.05 -0.16 0.03 -0.04 1.90 1.68 2bjeA1 ARG 8 HB3 -0.03 0.11 -0.14 -0.04 1.80 1.70 2bjeA1 ARG 8 HG2 -0.68 -0.04 -0.35 -0.04 1.67 0.56 2bjeA1 ARG 8 HG3 -0.34 0.05 -0.01 -0.04 1.67 1.33 2bjeA1 ARG 8 HD2 -0.11 0.03 -0.08 -0.04 3.22 3.02 2bjeA1 ARG 8 HD3 -0.66 -0.01 -0.09 -0.04 3.22 2.43 2bjeA1 MET 9 H -0.12 0.84 0.42 -0.55 8.47 9.07 2bjeA1 MET 9 HA -0.26 0.31 1.10 -0.75 4.52 4.93 2bjeA1 MET 9 HB2 -0.11 -0.03 -0.03 -0.04 2.15 1.94 2bjeA1 MET 9 HB3 -0.10 -0.07 0.11 -0.04 2.03 1.93 2bjeA1 MET 9 HG2 -0.18 -0.05 -0.38 -0.04 2.63 1.98 2bjeA1 MET 9 HG3 -0.64 0.16 0.03 -0.04 2.56 2.08 2bjeA1 MET 9 HE3 -0.06 -0.02 -0.15 -0.04 2.10 1.83 2bjeA1 TYR 10 H -0.00 0.55 0.27 -0.55 8.29 8.56 2bjeA1 TYR 10 HA -0.07 0.24 1.02 -0.75 4.56 5.00 2bjeA1 TYR 10 HB2 -0.04 -0.08 0.14 -0.04 3.06 3.05 2bjeA1 TYR 10 HB3 -0.02 0.02 -0.02 -0.04 2.98 2.92 2bjeA1 TYR 10 HD2 -0.02 0.03 -0.09 -0.04 7.15 7.03 2bjeA1 TYR 10 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.73 2bjeA1 ALA 11 H 0.04 0.79 0.35 -0.55 8.40 9.05 2bjeA1 ALA 11 HA 0.12 0.33 1.06 -0.75 4.34 5.10 2bjeA1 ALA 11 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.35 2bjeA1 ARG 12 H 0.08 0.70 0.36 -0.55 8.46 9.05 2bjeA1 ARG 12 HA -0.05 0.22 1.13 -0.75 4.34 4.88 2bjeA1 ARG 12 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 2bjeA1 ARG 12 HB3 0.08 -0.02 0.22 -0.04 1.80 2.04 2bjeA1 ARG 12 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 2bjeA1 ARG 12 HG3 -0.64 0.04 -0.34 -0.04 1.67 0.69 2bjeA1 ARG 12 HD2 -0.16 0.08 -0.02 -0.04 3.22 3.08 2bjeA1 ARG 12 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2bjeA1 VAL 13 H -0.20 0.74 0.42 -0.55 8.24 8.65 2bjeA1 VAL 13 HA -0.04 0.28 0.78 -0.75 4.13 4.40 2bjeA1 VAL 13 HB -0.24 -0.11 0.08 -0.04 2.12 1.81 2bjeA1 VAL 13 HG13 -0.31 0.03 -0.19 -0.04 0.97 0.46 2bjeA1 VAL 13 HG23 0.14 0.01 -0.22 -0.04 0.95 0.84 2bjeA1 TYR 14 H 0.11 0.78 0.46 -0.55 8.29 9.09 2bjeA1 TYR 14 HA -0.07 0.14 0.95 -0.75 4.56 4.83 2bjeA1 TYR 14 HB2 -0.03 -0.02 0.12 -0.04 3.06 3.09 2bjeA1 TYR 14 HB3 -0.03 0.03 0.05 -0.04 2.98 2.99 2bjeA1 TYR 14 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.12 2bjeA1 TYR 14 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 2bjeA1 GLY 15 H 0.03 0.36 0.22 -0.55 8.43 8.49 2bjeA1 GLY 15 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 2bjeA1 GLY 15 HA3 -0.04 0.36 0.98 -0.51 4.01 4.81 2bjeA1 LEU 16 H -0.04 0.35 0.20 -0.55 8.37 8.32 2bjeA1 LEU 16 HA -0.04 0.11 0.96 -0.75 4.35 4.63 2bjeA1 LEU 16 HB2 -0.02 0.01 0.18 -0.04 1.64 1.77 2bjeA1 LEU 16 HB3 -0.04 -0.01 0.26 -0.04 1.64 1.82 2bjeA1 LEU 16 HG -0.02 -0.03 -0.03 -0.04 1.64 1.51 2bjeA1 LEU 16 HD13 -0.01 -0.01 0.10 -0.04 0.93 0.96 2bjeA1 LEU 16 HD23 -0.01 0.03 0.05 -0.04 0.89 0.91 2bjeA1 VAL 17 H -0.09 0.31 -0.06 -0.55 8.24 7.86 2bjeA1 VAL 17 HA -0.14 0.25 0.81 -0.75 4.13 4.29 2bjeA1 VAL 17 HB -0.63 -0.11 0.01 -0.04 2.12 1.34 2bjeA1 VAL 17 HG13 -0.50 -0.00 -0.48 -0.04 0.97 -0.05 2bjeA1 VAL 17 HG23 -0.19 0.07 -0.22 -0.04 0.95 0.57 2bjeA1 GLN 18 H -0.03 0.18 0.13 -0.55 8.47 8.21 2bjeA1 GLN 18 HA 0.05 0.04 0.77 -0.75 4.36 4.46 2bjeA1 GLN 18 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2bjeA1 GLN 18 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 2bjeA1 GLN 18 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 2bjeA1 GLN 18 HG3 -0.02 0.18 -0.20 -0.04 2.39 2.31 2bjeA1 GLN 18 HE21 0.01 0.39 0.10 -0.04 6.97 7.43 2bjeA1 GLN 18 HE22 -0.00 0.41 -0.10 -0.04 7.69 7.96 2bjeA1 GLY 19 H 0.05 0.09 0.09 -0.55 8.43 8.11 2bjeA1 GLY 19 HA2 0.03 0.02 0.36 -0.51 4.01 3.90 2bjeA1 GLY 19 HA3 0.02 0.21 0.53 -0.51 4.01 4.26 2bjeA1 VAL 20 H 0.06 -0.07 -0.32 -0.55 8.24 7.36 2bjeA1 VAL 20 HA 0.03 0.30 0.79 -0.75 4.13 4.49 2bjeA1 VAL 20 HB 0.01 0.02 -0.26 -0.04 2.12 1.85 2bjeA1 VAL 20 HG13 0.00 0.07 -0.38 -0.04 0.97 0.63 2bjeA1 VAL 20 HG23 0.02 -0.00 -0.43 -0.04 0.95 0.50 2bjeA1 GLY 21 H 0.07 0.05 -0.07 -0.55 8.43 7.93 2bjeA1 GLY 21 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 2bjeA1 GLY 21 HA3 0.06 0.24 0.45 -0.51 4.01 4.24 2bjeA1 PHE 22 H 0.20 0.04 -0.35 -0.55 8.34 7.68 2bjeA1 PHE 22 HA 0.02 0.17 0.34 -0.75 4.62 4.39 2bjeA1 PHE 22 HB2 -0.02 0.06 0.04 -0.04 3.15 3.18 2bjeA1 PHE 22 HB3 0.02 0.08 0.12 -0.04 3.06 3.25 2bjeA1 PHE 22 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.12 2bjeA1 PHE 22 HE2 0.01 0.11 -0.06 -0.04 7.38 7.40 2bjeA1 PHE 22 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 2bjeA1 ARG 23 H 0.15 0.02 -0.14 -0.55 8.46 7.94 2bjeA1 ARG 23 HA 0.04 0.12 0.03 -0.75 4.34 3.78 2bjeA1 ARG 23 HB2 0.09 -0.07 0.09 -0.04 1.90 1.97 2bjeA1 ARG 23 HB3 0.09 0.06 0.02 -0.04 1.80 1.93 2bjeA1 ARG 23 HG2 0.20 0.02 -0.17 -0.04 1.67 1.68 2bjeA1 ARG 23 HG3 0.19 -0.02 -0.00 -0.04 1.67 1.80 2bjeA1 ARG 23 HD2 0.11 0.07 0.04 -0.04 3.22 3.39 2bjeA1 ARG 23 HD3 0.13 -0.01 -0.01 -0.04 3.22 3.28 2bjeA1 LYS 24 H 0.05 -0.02 -0.28 -0.55 8.42 7.61 2bjeA1 LYS 24 HA -0.00 0.08 0.29 -0.75 4.32 3.93 2bjeA1 LYS 24 HB2 0.05 0.07 0.03 -0.04 1.87 1.97 2bjeA1 LYS 24 HB3 0.01 0.06 -0.04 -0.04 1.79 1.77 2bjeA1 LYS 24 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 2bjeA1 LYS 24 HG3 0.03 -0.13 -0.00 -0.04 1.46 1.32 2bjeA1 LYS 24 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2bjeA1 LYS 24 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 2bjeA1 LYS 24 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 2bjeA1 LYS 24 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 2bjeA1 PHE 25 H 0.13 0.52 -0.15 -0.55 8.34 8.29 2bjeA1 PHE 25 HA -0.08 0.02 0.64 -0.75 4.62 4.44 2bjeA1 PHE 25 HB2 -0.03 0.03 0.12 -0.04 3.15 3.23 2bjeA1 PHE 25 HB3 -0.22 0.09 0.20 -0.04 3.06 3.10 2bjeA1 PHE 25 HD2 -0.19 -0.02 -0.11 -0.04 7.28 6.93 2bjeA1 PHE 25 HE2 -0.00 0.07 -0.23 -0.04 7.38 7.18 2bjeA1 PHE 25 HZ -0.15 0.10 -0.12 -0.04 7.32 7.11 2bjeA1 VAL 26 H -0.18 0.68 -0.05 -0.55 8.24 8.14 2bjeA1 VAL 26 HA -0.37 0.04 0.52 -0.75 4.13 3.57 2bjeA1 VAL 26 HB -0.19 0.06 0.05 -0.04 2.12 2.01 2bjeA1 VAL 26 HG13 -0.31 -0.02 -0.20 -0.04 0.97 0.40 2bjeA1 VAL 26 HG23 -0.59 0.04 -0.02 -0.04 0.95 0.33 2bjeA1 GLN 27 H -0.18 0.60 -0.12 -0.55 8.47 8.23 2bjeA1 GLN 27 HA -0.80 0.00 0.31 -0.75 4.36 3.11 2bjeA1 GLN 27 HB2 0.05 0.03 -0.02 -0.04 2.15 2.17 2bjeA1 GLN 27 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 2bjeA1 GLN 27 HG2 -0.05 -0.02 -0.31 -0.04 2.40 1.98 2bjeA1 GLN 27 HG3 0.16 0.03 -0.11 -0.04 2.39 2.42 2bjeA1 GLN 27 HE21 0.00 -0.11 0.04 -0.04 6.97 6.86 2bjeA1 GLN 27 HE22 0.09 0.54 0.13 -0.04 7.69 8.40 2bjeA1 ILE 28 H -0.23 0.64 -0.11 -0.55 8.25 8.00 2bjeA1 ILE 28 HA -0.20 0.01 0.61 -0.75 4.18 3.84 2bjeA1 ILE 28 HB -0.38 0.09 0.15 -0.04 1.89 1.71 2bjeA1 ILE 28 HG12 -0.13 0.17 0.12 -0.04 1.49 1.61 2bjeA1 ILE 28 HG13 -0.13 -0.05 0.01 -0.04 1.21 1.00 2bjeA1 ILE 28 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 2bjeA1 ILE 28 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.74 2bjeA1 HIS 29 H -0.43 0.56 -0.18 -0.55 8.41 7.81 2bjeA1 HIS 29 HA -0.26 0.02 0.45 -0.75 4.63 4.09 2bjeA1 HIS 29 HB2 -0.58 0.14 0.14 -0.04 3.26 2.93 2bjeA1 HIS 29 HB3 -0.34 -0.05 -0.01 -0.04 3.20 2.76 2bjeA1 HIS 29 HD2 -2.06 0.07 -0.06 -0.04 6.97 4.88 2bjeA1 HIS 29 HE1 -0.12 -0.01 -0.05 -0.04 7.75 7.53 2bjeA1 ALA 30 H -0.43 0.61 -0.17 -0.55 8.40 7.87 2bjeA1 ALA 30 HA -0.21 -0.04 0.34 -0.75 4.34 3.67 2bjeA1 ALA 30 HB3 -0.77 0.03 0.01 -0.04 1.41 0.63 2bjeA1 ILE 31 H -0.23 0.60 -0.15 -0.55 8.25 7.92 2bjeA1 ILE 31 HA -0.04 0.03 0.36 -0.75 4.18 3.78 2bjeA1 ILE 31 HB -0.12 0.11 0.21 -0.04 1.89 2.05 2bjeA1 ILE 31 HG12 0.01 -0.07 0.07 -0.04 1.49 1.46 2bjeA1 ILE 31 HG13 -0.07 0.10 0.13 -0.04 1.21 1.33 2bjeA1 ILE 31 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 2bjeA1 ILE 31 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.83 2bjeA1 ARG 32 H -0.14 0.43 -0.27 -0.55 8.46 7.93 2bjeA1 ARG 32 HA -0.06 -0.00 0.30 -0.75 4.34 3.82 2bjeA1 ARG 32 HB2 -0.10 0.12 0.11 -0.04 1.90 1.98 2bjeA1 ARG 32 HB3 -0.06 -0.06 -0.00 -0.04 1.80 1.64 2bjeA1 ARG 32 HG2 -0.10 -0.06 0.03 -0.04 1.67 1.50 2bjeA1 ARG 32 HG3 -0.16 0.09 0.06 -0.04 1.67 1.62 2bjeA1 ARG 32 HD2 -0.23 -0.06 -0.05 -0.04 3.22 2.84 2bjeA1 ARG 32 HD3 -0.35 0.01 -0.10 -0.04 3.22 2.74 2bjeA1 LEU 33 H -0.06 0.39 -0.38 -0.55 8.37 7.77 2bjeA1 LEU 33 HA -0.00 0.08 0.73 -0.75 4.35 4.40 2bjeA1 LEU 33 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 2bjeA1 LEU 33 HB3 0.01 -0.16 0.14 -0.04 1.64 1.59 2bjeA1 LEU 33 HG -0.03 0.18 -0.02 -0.04 1.64 1.73 2bjeA1 LEU 33 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2bjeA1 LEU 33 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2bjeA1 GLY 34 H -0.01 0.53 -0.37 -0.55 8.43 8.03 2bjeA1 GLY 34 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 2bjeA1 GLY 34 HA3 0.05 -0.04 0.50 -0.51 4.01 4.01 2bjeA1 ILE 35 H 0.01 0.59 -0.12 -0.55 8.25 8.18 2bjeA1 ILE 35 HA 0.08 0.13 0.44 -0.75 4.18 4.08 2bjeA1 ILE 35 HB -0.03 0.01 0.09 -0.04 1.89 1.92 2bjeA1 ILE 35 HG12 0.05 -0.06 -0.22 -0.04 1.49 1.22 2bjeA1 ILE 35 HG13 0.04 0.10 -0.24 -0.04 1.21 1.07 2bjeA1 ILE 35 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.80 2bjeA1 ILE 35 HD13 -0.00 -0.03 -0.28 -0.04 0.88 0.52 2bjeA1 LYS 36 H 0.14 0.48 0.34 -0.55 8.42 8.82 2bjeA1 LYS 36 HA 0.21 0.15 0.59 -0.75 4.32 4.51 2bjeA1 LYS 36 HB2 0.21 -0.10 -0.01 -0.04 1.87 1.93 2bjeA1 LYS 36 HB3 0.17 -0.01 -0.10 -0.04 1.79 1.81 2bjeA1 LYS 36 HG2 0.12 0.03 -0.42 -0.04 1.46 1.15 2bjeA1 LYS 36 HG3 0.12 0.08 -0.23 -0.04 1.46 1.39 2bjeA1 LYS 36 HD2 0.15 -0.05 -0.10 -0.04 1.69 1.64 2bjeA1 LYS 36 HD3 0.14 0.01 -0.37 -0.04 1.68 1.42 2bjeA1 LYS 36 HE2 0.08 -0.00 -0.08 -0.04 2.99 2.95 2bjeA1 LYS 36 HE3 0.08 0.02 -0.09 -0.04 2.99 2.96 2bjeA1 GLY 37 H -0.27 0.70 0.47 -0.55 8.43 8.79 2bjeA1 GLY 37 HA2 -1.74 -0.10 0.37 -0.51 4.01 2.03 2bjeA1 GLY 37 HA3 -0.66 0.37 0.84 -0.51 4.01 4.05 2bjeA1 TYR 38 H -1.05 0.67 0.46 -0.55 8.29 7.82 2bjeA1 TYR 38 HA -1.36 0.22 0.48 -0.75 4.56 3.14 2bjeA1 TYR 38 HB2 -0.08 0.00 0.05 -0.04 3.06 2.99 2bjeA1 TYR 38 HB3 -0.28 0.07 0.01 -0.04 2.98 2.73 2bjeA1 TYR 38 HD2 -0.21 -0.02 -0.35 -0.04 7.15 6.52 2bjeA1 TYR 38 HE2 0.08 0.01 -0.11 -0.04 6.85 6.78 2bjeA1 ALA 39 H 0.08 0.48 0.44 -0.55 8.40 8.85 2bjeA1 ALA 39 HA 0.12 0.38 1.15 -0.75 4.34 5.24 2bjeA1 ALA 39 HB3 0.25 -0.02 0.02 -0.04 1.41 1.62 2bjeA1 LYS 40 H 0.20 0.68 0.39 -0.55 8.42 9.14 2bjeA1 LYS 40 HA 0.21 0.31 0.99 -0.75 4.32 5.07 2bjeA1 LYS 40 HB2 0.37 -0.05 -0.24 -0.04 1.87 1.91 2bjeA1 LYS 40 HB3 0.27 -0.02 0.08 -0.04 1.79 2.07 2bjeA1 LYS 40 HG2 0.10 0.14 -0.28 -0.04 1.46 1.38 2bjeA1 LYS 40 HG3 0.11 -0.05 0.05 -0.04 1.46 1.52 2bjeA1 LYS 40 HD2 -0.11 -0.04 -0.08 -0.04 1.69 1.42 2bjeA1 LYS 40 HD3 0.10 -0.02 -0.08 -0.04 1.68 1.63 2bjeA1 LYS 40 HE2 0.00 0.07 -0.02 -0.04 2.99 3.00 2bjeA1 LYS 40 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.84 2bjeA1 ASN 41 H 0.11 0.40 0.23 -0.55 8.53 8.72 2bjeA1 ASN 41 HA 0.07 0.13 0.80 -0.75 4.76 5.00 2bjeA1 ASN 41 HB2 0.06 -0.04 0.13 -0.04 2.88 2.99 2bjeA1 ASN 41 HB3 0.04 0.09 -0.05 -0.04 2.79 2.84 2bjeA1 ASN 41 HD21 0.06 -0.13 0.08 -0.04 7.03 7.00 2bjeA1 ASN 41 HD22 0.05 0.03 0.05 -0.04 7.74 7.83 2bjeA1 LEU 42 H 0.01 0.70 0.29 -0.55 8.37 8.83 2bjeA1 LEU 42 HA 0.02 0.22 0.81 -0.75 4.35 4.65 2bjeA1 LEU 42 HB2 -0.02 -0.06 -0.00 -0.04 1.64 1.51 2bjeA1 LEU 42 HB3 0.00 -0.02 0.06 -0.04 1.64 1.63 2bjeA1 LEU 42 HG 0.02 -0.01 -0.27 -0.04 1.64 1.33 2bjeA1 LEU 42 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2bjeA1 LEU 42 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 2bjeA1 PRO 43 HA 0.01 0.11 0.42 -0.51 4.44 4.48 2bjeA1 PRO 43 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 2bjeA1 PRO 43 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 2bjeA1 PRO 43 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2bjeA1 PRO 43 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 2bjeA1 PRO 43 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2bjeA1 PRO 43 HD3 0.02 0.20 0.24 -0.04 3.65 4.06 2bjeA1 ASP 44 H 0.01 0.03 -0.33 -0.55 8.40 7.57 2bjeA1 ASP 44 HA 0.02 0.26 0.75 -0.75 4.63 4.92 2bjeA1 ASP 44 HB2 0.06 0.05 0.18 -0.04 2.71 2.96 2bjeA1 ASP 44 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 2bjeA1 GLY 45 H 0.01 0.38 -0.32 -0.55 8.43 7.95 2bjeA1 GLY 45 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2bjeA1 GLY 45 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 2bjeA1 SER 46 H -0.03 -0.10 -0.13 -0.55 8.46 7.65 2bjeA1 SER 46 HA -0.16 0.24 0.58 -0.75 4.49 4.39 2bjeA1 SER 46 HB2 -0.65 0.19 0.05 -0.04 3.95 3.50 2bjeA1 SER 46 HB3 -0.22 -0.03 -0.01 -0.04 3.93 3.63 2bjeA1 VAL 47 H -0.21 0.59 0.33 -0.55 8.24 8.41 2bjeA1 VAL 47 HA 0.03 0.20 0.88 -0.75 4.13 4.48 2bjeA1 VAL 47 HB -0.07 0.00 0.15 -0.04 2.12 2.16 2bjeA1 VAL 47 HG13 0.32 -0.02 -0.17 -0.04 0.97 1.06 2bjeA1 VAL 47 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 2bjeA1 GLU 48 H 0.07 0.56 0.27 -0.55 8.60 8.97 2bjeA1 GLU 48 HA 0.02 0.30 0.97 -0.75 4.29 4.83 2bjeA1 GLU 48 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2bjeA1 GLU 48 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 2bjeA1 GLU 48 HG2 0.11 -0.06 -0.11 -0.04 2.34 2.24 2bjeA1 GLU 48 HG3 0.02 0.11 -0.26 -0.04 2.34 2.17 2bjeA1 VAL 49 H 0.04 0.93 0.34 -0.55 8.24 9.00 2bjeA1 VAL 49 HA -0.05 0.28 1.14 -0.75 4.13 4.75 2bjeA1 VAL 49 HB 0.04 -0.06 0.15 -0.04 2.12 2.22 2bjeA1 VAL 49 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.81 2bjeA1 VAL 49 HG23 0.17 -0.01 -0.15 -0.04 0.95 0.93 2bjeA1 VAL 50 H -0.64 0.65 0.30 -0.55 8.24 8.01 2bjeA1 VAL 50 HA -0.30 0.30 0.82 -0.75 4.13 4.19 2bjeA1 VAL 50 HB -1.15 -0.08 0.18 -0.04 2.12 1.03 2bjeA1 VAL 50 HG13 -0.24 -0.00 0.01 -0.04 0.97 0.70 2bjeA1 VAL 50 HG23 -0.12 -0.01 -0.07 -0.04 0.95 0.71 2bjeA1 ALA 51 H -0.21 0.69 0.33 -0.55 8.40 8.67 2bjeA1 ALA 51 HA -0.05 0.33 0.96 -0.75 4.34 4.82 2bjeA1 ALA 51 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 2bjeA1 GLU 52 H 0.06 0.75 0.39 -0.55 8.60 9.26 2bjeA1 GLU 52 HA 0.11 0.37 1.18 -0.75 4.29 5.20 2bjeA1 GLU 52 HB2 0.24 -0.01 0.08 -0.04 2.09 2.35 2bjeA1 GLU 52 HB3 0.31 -0.01 0.03 -0.04 1.99 2.28 2bjeA1 GLU 52 HG2 0.04 0.12 0.08 -0.04 2.34 2.54 2bjeA1 GLU 52 HG3 0.20 -0.01 -0.23 -0.04 2.34 2.26 2bjeA1 GLY 53 H 0.10 0.60 0.40 -0.55 8.43 8.97 2bjeA1 GLY 53 HA2 -0.11 0.08 0.53 -0.51 4.01 4.00 2bjeA1 GLY 53 HA3 0.03 0.11 0.16 -0.51 4.01 3.80 2bjeA1 TYR 54 H -0.01 0.19 0.15 -0.55 8.29 8.06 2bjeA1 TYR 54 HA -0.01 0.30 0.67 -0.75 4.56 4.77 2bjeA1 TYR 54 HB2 -0.00 -0.06 0.11 -0.04 3.06 3.07 2bjeA1 TYR 54 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.95 2bjeA1 TYR 54 HD2 -0.02 0.05 0.01 -0.04 7.15 7.15 2bjeA1 TYR 54 HE2 -0.04 0.04 0.00 -0.04 6.85 6.82 2bjeA1 GLU 55 H 0.11 0.48 0.26 -0.55 8.60 8.90 2bjeA1 GLU 55 HA 0.05 0.06 0.17 -0.75 4.29 3.81 2bjeA1 GLU 55 HB2 -0.04 0.19 0.14 -0.04 2.09 2.34 2bjeA1 GLU 55 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.05 2bjeA1 GLU 55 HG2 -0.14 -0.04 -0.18 -0.04 2.34 1.94 2bjeA1 GLU 55 HG3 -0.36 -0.03 -0.00 -0.04 2.34 1.90 2bjeA1 GLU 56 H 0.07 0.13 -0.13 -0.55 8.60 8.12 2bjeA1 GLU 56 HA 0.01 0.11 0.37 -0.75 4.29 4.03 2bjeA1 GLU 56 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 2bjeA1 GLU 56 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2bjeA1 GLU 56 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.19 2bjeA1 GLU 56 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2bjeA1 ALA 57 H 0.11 0.13 -0.35 -0.55 8.40 7.75 2bjeA1 ALA 57 HA 0.03 0.07 0.23 -0.75 4.34 3.92 2bjeA1 ALA 57 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 2bjeA1 LEU 58 H 0.10 0.48 -0.27 -0.55 8.37 8.13 2bjeA1 LEU 58 HA 0.06 0.00 0.10 -0.75 4.35 3.75 2bjeA1 LEU 58 HB2 0.25 0.12 0.03 -0.04 1.64 1.99 2bjeA1 LEU 58 HB3 0.25 -0.04 -0.07 -0.04 1.64 1.74 2bjeA1 LEU 58 HG 0.11 0.08 -0.37 -0.04 1.64 1.42 2bjeA1 LEU 58 HD13 0.25 0.02 -0.30 -0.04 0.93 0.86 2bjeA1 LEU 58 HD23 0.07 -0.03 -0.31 -0.04 0.89 0.57 2bjeA1 SER 59 H 0.07 0.51 -0.32 -0.55 8.46 8.18 2bjeA1 SER 59 HA 0.07 0.01 0.27 -0.75 4.49 4.09 2bjeA1 SER 59 HB2 0.02 0.10 0.11 -0.04 3.95 4.13 2bjeA1 SER 59 HB3 0.03 -0.04 0.02 -0.04 3.93 3.90 2bjeA1 LYS 60 H 0.01 0.51 -0.15 -0.55 8.42 8.24 2bjeA1 LYS 60 HA -0.02 0.01 0.51 -0.75 4.32 4.07 2bjeA1 LYS 60 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 2bjeA1 LYS 60 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 2bjeA1 LYS 60 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2bjeA1 LYS 60 HG3 -0.00 0.11 0.03 -0.04 1.46 1.56 2bjeA1 LYS 60 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2bjeA1 LYS 60 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2bjeA1 LYS 60 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2bjeA1 LYS 60 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2bjeA1 LEU 61 H -0.02 0.61 -0.17 -0.55 8.37 8.25 2bjeA1 LEU 61 HA -0.10 0.02 0.37 -0.75 4.35 3.88 2bjeA1 LEU 61 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.55 2bjeA1 LEU 61 HB3 -0.04 0.11 0.03 -0.04 1.64 1.70 2bjeA1 LEU 61 HG -0.09 -0.06 -0.27 -0.04 1.64 1.18 2bjeA1 LEU 61 HD13 -0.21 0.01 -0.13 -0.04 0.93 0.56 2bjeA1 LEU 61 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.61 2bjeA1 LEU 62 H -0.04 0.58 -0.23 -0.55 8.37 8.13 2bjeA1 LEU 62 HA -0.08 -0.04 0.32 -0.75 4.35 3.80 2bjeA1 LEU 62 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.44 2bjeA1 LEU 62 HB3 -0.11 0.14 0.12 -0.04 1.64 1.75 2bjeA1 LEU 62 HG -0.22 0.00 -0.23 -0.04 1.64 1.15 2bjeA1 LEU 62 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 2bjeA1 LEU 62 HD23 -0.82 -0.00 -0.08 -0.04 0.89 -0.05 2bjeA1 GLU 63 H -0.04 0.43 -0.31 -0.55 8.60 8.13 2bjeA1 GLU 63 HA -0.02 0.01 0.42 -0.75 4.29 3.96 2bjeA1 GLU 63 HB2 -0.03 0.11 0.18 -0.04 2.09 2.31 2bjeA1 GLU 63 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.94 2bjeA1 GLU 63 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 2bjeA1 GLU 63 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 2bjeA1 ARG 64 H -0.08 0.46 -0.18 -0.55 8.46 8.11 2bjeA1 ARG 64 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2bjeA1 ARG 64 HB2 -0.21 0.14 0.12 -0.04 1.90 1.91 2bjeA1 ARG 64 HB3 -0.47 -0.07 -0.10 -0.04 1.80 1.13 2bjeA1 ARG 64 HG2 -0.19 0.16 0.05 -0.04 1.67 1.65 2bjeA1 ARG 64 HG3 -0.53 -0.05 -0.02 -0.04 1.67 1.03 2bjeA1 ARG 64 HD2 -0.48 -0.02 -0.02 -0.04 3.22 2.66 2bjeA1 ARG 64 HD3 -0.15 0.00 -0.08 -0.04 3.22 2.95 2bjeA1 ILE 65 H 0.01 0.64 -0.16 -0.55 8.25 8.20 2bjeA1 ILE 65 HA 0.29 -0.05 0.40 -0.75 4.18 4.06 2bjeA1 ILE 65 HB 0.05 0.10 0.13 -0.04 1.89 2.12 2bjeA1 ILE 65 HG12 0.06 -0.08 -0.04 -0.04 1.49 1.38 2bjeA1 ILE 65 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.19 2bjeA1 ILE 65 HG23 0.28 -0.02 -0.19 -0.04 0.93 0.96 2bjeA1 ILE 65 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 2bjeA1 LYS 66 H 0.05 0.63 -0.19 -0.55 8.42 8.36 2bjeA1 LYS 66 HA 0.06 -0.07 0.06 -0.75 4.32 3.61 2bjeA1 LYS 66 HB2 0.02 0.14 0.11 -0.04 1.87 2.10 2bjeA1 LYS 66 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 2bjeA1 LYS 66 HG2 0.04 -0.11 -0.04 -0.04 1.46 1.31 2bjeA1 LYS 66 HG3 -0.00 0.17 0.02 -0.04 1.46 1.61 2bjeA1 LYS 66 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 2bjeA1 LYS 66 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2bjeA1 LYS 66 HE2 0.09 -0.02 -0.02 -0.04 2.99 2.99 2bjeA1 LYS 66 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2bjeA1 GLN 67 H 0.09 0.16 -1.04 -0.55 8.47 7.14 2bjeA1 GLN 67 HA 0.02 0.04 0.39 -0.75 4.36 4.05 2bjeA1 GLN 67 HB2 0.03 -0.08 0.01 -0.04 2.15 2.07 2bjeA1 GLN 67 HB3 0.10 0.12 0.19 -0.04 2.02 2.39 2bjeA1 GLN 67 HG2 -0.01 0.25 -0.32 -0.04 2.40 2.29 2bjeA1 GLN 67 HG3 0.02 -0.11 -0.03 -0.04 2.39 2.22 2bjeA1 GLN 67 HE21 0.20 -0.14 -0.06 -0.04 6.97 6.92 2bjeA1 GLN 67 HE22 0.07 0.31 -0.08 -0.04 7.69 7.95 2bjeA1 GLY 68 H 0.08 0.51 0.16 -0.55 8.43 8.63 2bjeA1 GLY 68 HA2 -0.44 -0.10 0.34 -0.51 4.01 3.30 2bjeA1 GLY 68 HA3 -0.11 0.06 0.27 -0.51 4.01 3.72 2bjeA1 PRO 69 HA -0.33 0.15 0.53 -0.51 4.44 4.28 2bjeA1 PRO 69 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 2bjeA1 PRO 69 HB3 -0.14 0.00 0.07 -0.04 2.02 1.91 2bjeA1 PRO 69 HG2 -0.05 0.09 -0.10 -0.04 2.03 1.93 2bjeA1 PRO 69 HG3 -0.05 -0.06 -0.45 -0.04 2.03 1.42 2bjeA1 PRO 69 HD2 -0.06 0.12 0.14 -0.04 3.68 3.83 2bjeA1 PRO 69 HD3 -0.57 0.08 0.15 -0.04 3.65 3.27 2bjeA1 PRO 70 HA -0.04 0.17 0.36 -0.51 4.44 4.42 2bjeA1 PRO 70 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 2bjeA1 PRO 70 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2bjeA1 PRO 70 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 2bjeA1 PRO 70 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 2bjeA1 PRO 70 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 2bjeA1 PRO 70 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2bjeA1 ALA 71 H -0.03 0.07 -0.24 -0.55 8.40 7.66 2bjeA1 ALA 71 HA -0.01 0.17 0.87 -0.75 4.34 4.61 2bjeA1 ALA 71 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2bjeA1 ALA 72 H -0.05 0.35 -0.36 -0.55 8.40 7.79 2bjeA1 ALA 72 HA -0.04 0.13 0.67 -0.75 4.34 4.36 2bjeA1 ALA 72 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 2bjeA1 GLU 73 H -0.07 0.45 0.09 -0.55 8.60 8.53 2bjeA1 GLU 73 HA -0.04 0.27 0.71 -0.75 4.29 4.48 2bjeA1 GLU 73 HB2 -0.03 0.12 0.01 -0.04 2.09 2.15 2bjeA1 GLU 73 HB3 -0.03 -0.22 0.24 -0.04 1.99 1.94 2bjeA1 GLU 73 HG2 -0.02 -0.10 0.03 -0.04 2.34 2.20 2bjeA1 GLU 73 HG3 -0.02 0.04 -0.31 -0.04 2.34 2.00 2bjeA1 VAL 74 H -0.05 0.34 -0.09 -0.55 8.24 7.89 2bjeA1 VAL 74 HA -0.10 0.05 0.78 -0.75 4.13 4.11 2bjeA1 VAL 74 HB -0.01 0.26 -0.00 -0.04 2.12 2.33 2bjeA1 VAL 74 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 2bjeA1 VAL 74 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.64 2bjeA1 GLU 75 H -0.01 0.54 0.38 -0.55 8.60 8.97 2bjeA1 GLU 75 HA 0.01 0.22 0.89 -0.75 4.29 4.65 2bjeA1 GLU 75 HB2 0.03 -0.05 -0.16 -0.04 2.09 1.87 2bjeA1 GLU 75 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.89 2bjeA1 GLU 75 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 2bjeA1 GLU 75 HG3 -0.01 0.11 -0.14 -0.04 2.34 2.26 2bjeA1 LYS 76 H 0.07 0.33 0.14 -0.55 8.42 8.41 2bjeA1 LYS 76 HA 0.07 0.10 0.34 -0.75 4.32 4.08 2bjeA1 LYS 76 HB2 0.01 0.17 0.01 -0.04 1.87 2.02 2bjeA1 LYS 76 HB3 0.08 -0.11 0.04 -0.04 1.79 1.76 2bjeA1 LYS 76 HG2 0.14 -0.03 -0.22 -0.04 1.46 1.31 2bjeA1 LYS 76 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 2bjeA1 LYS 76 HD2 -0.16 0.00 -0.03 -0.04 1.69 1.46 2bjeA1 LYS 76 HD3 -0.19 -0.05 -0.06 -0.04 1.68 1.34 2bjeA1 LYS 76 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2bjeA1 LYS 76 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 2bjeA1 VAL 77 H 0.11 0.26 0.05 -0.55 8.24 8.12 2bjeA1 VAL 77 HA 0.13 0.30 0.67 -0.75 4.13 4.48 2bjeA1 VAL 77 HB 0.12 0.00 0.07 -0.04 2.12 2.27 2bjeA1 VAL 77 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.77 2bjeA1 VAL 77 HG23 0.07 0.00 -0.29 -0.04 0.95 0.68 2bjeA1 ASP 78 H 0.18 0.57 0.21 -0.55 8.40 8.80 2bjeA1 ASP 78 HA 0.10 0.12 0.74 -0.75 4.63 4.83 2bjeA1 ASP 78 HB2 0.18 -0.02 0.22 -0.04 2.71 3.05 2bjeA1 ASP 78 HB3 0.08 0.02 0.06 -0.04 2.70 2.82 2bjeA1 TYR 79 H -0.11 0.26 0.22 -0.55 8.29 8.11 2bjeA1 TYR 79 HA -0.01 0.28 0.94 -0.75 4.56 5.01 2bjeA1 TYR 79 HB2 -0.16 0.07 0.09 -0.04 3.06 3.03 2bjeA1 TYR 79 HB3 -0.02 -0.06 -0.18 -0.04 2.98 2.68 2bjeA1 TYR 79 HD2 -0.18 0.05 -0.21 -0.04 7.15 6.77 2bjeA1 TYR 79 HE2 0.27 0.00 -0.05 -0.04 6.85 7.03 2bjeA1 SER 80 H 0.03 0.57 0.41 -0.55 8.46 8.92 2bjeA1 SER 80 HA -0.08 0.18 0.74 -0.75 4.49 4.57 2bjeA1 SER 80 HB2 0.07 0.07 0.13 -0.04 3.95 4.18 2bjeA1 SER 80 HB3 -0.01 0.04 0.05 -0.04 3.93 3.98 2bjeA1 PHE 81 H 0.20 0.21 0.26 -0.55 8.34 8.46 2bjeA1 PHE 81 HA 0.11 0.31 1.20 -0.75 4.62 5.48 2bjeA1 PHE 81 HB2 0.08 -0.05 0.10 -0.04 3.15 3.24 2bjeA1 PHE 81 HB3 0.08 0.06 0.12 -0.04 3.06 3.27 2bjeA1 PHE 81 HD2 0.10 0.02 -0.08 -0.04 7.28 7.28 2bjeA1 PHE 81 HE2 0.25 -0.01 -0.13 -0.04 7.38 7.45 2bjeA1 PHE 81 HZ 0.08 0.01 -0.16 -0.04 7.32 7.21 2bjeA1 SER 82 H 0.18 0.71 0.42 -0.55 8.46 9.22 2bjeA1 SER 82 HA 0.16 0.09 0.21 -0.75 4.49 4.20 2bjeA1 SER 82 HB2 0.15 -0.11 0.25 -0.04 3.95 4.20 2bjeA1 SER 82 HB3 0.21 0.15 0.01 -0.04 3.93 4.26 2bjeA1 GLU 83 H 0.11 0.13 0.16 -0.55 8.60 8.45 2bjeA1 GLU 83 HA 0.11 0.10 0.42 -0.75 4.29 4.16 2bjeA1 GLU 83 HB2 0.07 -0.03 0.08 -0.04 2.09 2.17 2bjeA1 GLU 83 HB3 0.08 0.13 0.01 -0.04 1.99 2.17 2bjeA1 GLU 83 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 2bjeA1 GLU 83 HG3 0.07 -0.05 0.08 -0.04 2.34 2.40 2bjeA1 TYR 84 H 0.19 0.22 0.23 -0.55 8.29 8.39 2bjeA1 TYR 84 HA 0.01 -0.01 0.34 -0.75 4.56 4.14 2bjeA1 TYR 84 HB2 -0.01 0.06 -0.36 -0.04 3.06 2.71 2bjeA1 TYR 84 HB3 -0.01 0.06 0.07 -0.04 2.98 3.06 2bjeA1 TYR 84 HD2 -0.02 0.08 -0.20 -0.04 7.15 6.97 2bjeA1 TYR 84 HE2 -0.02 0.07 -0.12 -0.04 6.85 6.73 2bjeA1 LYS 85 H -0.57 -0.05 0.18 -0.55 8.42 7.42 2bjeA1 LYS 85 HA -0.15 0.26 0.79 -0.75 4.32 4.46 2bjeA1 LYS 85 HB2 -0.22 -0.09 0.04 -0.04 1.87 1.56 2bjeA1 LYS 85 HB3 -0.17 0.03 0.01 -0.04 1.79 1.63 2bjeA1 LYS 85 HG2 -0.04 0.16 -0.21 -0.04 1.46 1.33 2bjeA1 LYS 85 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 2bjeA1 LYS 85 HD2 -0.05 0.08 -0.08 -0.04 1.69 1.60 2bjeA1 LYS 85 HD3 0.00 -0.01 -0.22 -0.04 1.68 1.41 2bjeA1 LYS 85 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2bjeA1 LYS 85 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2bjeA1 GLY 86 H -1.24 -0.08 0.08 -0.55 8.43 6.65 2bjeA1 GLY 86 HA2 -0.41 0.01 0.28 -0.51 4.01 3.38 2bjeA1 GLY 86 HA3 -0.22 0.14 0.43 -0.51 4.01 3.86 2bjeA1 GLU 87 H -0.60 -0.03 -0.02 -0.55 8.60 7.40 2bjeA1 GLU 87 HA -0.35 0.20 0.34 -0.75 4.29 3.73 2bjeA1 GLU 87 HB2 -0.52 -0.00 -0.10 -0.04 2.09 1.42 2bjeA1 GLU 87 HB3 -1.79 -0.05 -0.07 -0.04 1.99 0.04 2bjeA1 GLU 87 HG2 -0.61 -0.01 -0.09 -0.04 2.34 1.58 2bjeA1 GLU 87 HG3 -0.32 0.05 0.01 -0.04 2.34 2.04 2bjeA1 PHE 88 H -0.27 0.00 -0.09 -0.55 8.34 7.43 2bjeA1 PHE 88 HA 0.00 0.19 0.88 -0.75 4.62 4.94 2bjeA1 PHE 88 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.11 2bjeA1 PHE 88 HB3 0.00 0.15 0.22 -0.04 3.06 3.39 2bjeA1 PHE 88 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.16 2bjeA1 PHE 88 HE2 0.03 0.02 -0.11 -0.04 7.38 7.27 2bjeA1 PHE 88 HZ 0.10 0.03 -0.08 -0.04 7.32 7.32 2bjeA1 GLU 89 H 0.16 0.10 0.20 -0.55 8.60 8.52 2bjeA1 GLU 89 HA 0.08 0.22 0.83 -0.75 4.29 4.67 2bjeA1 GLU 89 HB2 0.05 0.04 0.02 -0.04 2.09 2.15 2bjeA1 GLU 89 HB3 0.06 -0.03 0.05 -0.04 1.99 2.04 2bjeA1 GLU 89 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2bjeA1 GLU 89 HG3 0.05 0.02 0.16 -0.04 2.34 2.53 2bjeA1 ASP 90 H 0.13 0.05 0.20 -0.55 8.40 8.24 2bjeA1 ASP 90 HA 0.09 0.20 0.39 -0.75 4.63 4.56 2bjeA1 ASP 90 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 2bjeA1 ASP 90 HB3 0.05 0.13 0.00 -0.04 2.70 2.84 2bjeA1 PHE 91 H 0.15 0.23 0.16 -0.55 8.34 8.32 2bjeA1 PHE 91 HA -0.07 0.27 0.89 -0.75 4.62 4.96 2bjeA1 PHE 91 HB2 -0.05 0.20 0.07 -0.04 3.15 3.32 2bjeA1 PHE 91 HB3 -0.06 -0.01 0.11 -0.04 3.06 3.06 2bjeA1 PHE 91 HD2 -0.09 -0.01 -0.50 -0.04 7.28 6.64 2bjeA1 PHE 91 HE2 -0.12 0.00 -0.17 -0.04 7.38 7.06 2bjeA1 PHE 91 HZ -0.12 0.01 -0.35 -0.04 7.32 6.82 2bjeA1 GLU 92 H -0.48 0.54 0.31 -0.55 8.60 8.43 2bjeA1 GLU 92 HA -0.11 0.17 0.83 -0.75 4.29 4.43 2bjeA1 GLU 92 HB2 -0.26 0.01 0.07 -0.04 2.09 1.87 2bjeA1 GLU 92 HB3 -0.73 0.05 0.01 -0.04 1.99 1.28 2bjeA1 GLU 92 HG2 -0.11 0.03 -0.04 -0.04 2.34 2.18 2bjeA1 GLU 92 HG3 -0.05 -0.08 -0.32 -0.04 2.34 1.84 2bjeA1 THR 93 H -0.27 0.24 0.23 -0.55 8.28 7.93 2bjeA1 THR 93 HA -0.03 0.20 1.15 -0.75 4.39 4.95 2bjeA1 THR 93 HB 0.03 0.01 0.07 -0.04 4.32 4.39 2bjeA1 THR 93 HG23 0.08 -0.02 -0.22 -0.04 1.22 1.03 2bjeA1 TYR 94 H 0.13 0.76 0.30 -0.55 8.29 8.94 2bjeA1 TYR 94 HA -0.01 0.23 0.69 -0.75 4.56 4.73 2bjeA1 TYR 94 HB2 -0.05 -0.00 -0.01 -0.04 3.06 2.95 2bjeA1 TYR 94 HB3 -0.07 0.04 0.06 -0.04 2.98 2.97 2bjeA1 TYR 94 HD2 -0.20 -0.00 -0.11 -0.04 7.15 6.80 2bjeA1 TYR 94 HE2 -0.17 0.02 -0.08 -0.04 6.85 6.58