============================================================================= 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 24.523 -10.911 27.227 -99.200 -91.000 TYR 10 0.840 22.969 -15.134 18.322 -99.200 -91.000 PHE 18 1.000 20.847 -4.097 17.251 -99.200 -91.000 PHE 21 1.000 16.743 0.787 16.970 -99.200 -91.000 HIS 25 0.900 15.158 3.769 19.778 -99.200 -91.000 TYR 34 0.840 29.118 -3.389 27.477 -99.200 -91.000 TYR 50 0.840 14.007 4.188 36.929 -99.200 -91.000 TYR 75 0.840 14.638 -11.665 26.631 -99.200 -91.000 PHE 77 1.000 15.114 -8.322 31.648 -99.200 -91.000 TYR 80 0.840 21.268 -0.290 39.071 -99.200 -91.000 PHE 84 1.000 27.502 -0.997 32.457 -99.200 -91.000 PHE 87 1.000 23.569 1.533 25.707 -99.200 -91.000 TYR 90 0.840 32.445 0.052 24.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjeE1 MET 5 HA 0.04 -0.03 0.27 -0.75 4.52 4.04 2bjeE1 MET 5 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 2bjeE1 MET 5 HB3 0.03 -0.13 -0.04 -0.04 2.03 1.84 2bjeE1 MET 5 HG2 0.02 0.13 -0.14 -0.04 2.63 2.60 2bjeE1 MET 5 HG3 0.02 0.01 0.03 -0.04 2.56 2.57 2bjeE1 MET 5 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.05 2bjeE1 LEU 6 H -0.03 0.15 0.16 -0.55 8.37 8.10 2bjeE1 LEU 6 HA -0.08 0.21 0.56 -0.75 4.35 4.28 2bjeE1 LEU 6 HB2 -0.45 -0.02 0.13 -0.04 1.64 1.26 2bjeE1 LEU 6 HB3 -1.08 -0.01 0.01 -0.04 1.64 0.52 2bjeE1 LEU 6 HG -0.18 -0.03 -0.15 -0.04 1.64 1.24 2bjeE1 LEU 6 HD13 -0.48 0.01 -0.02 -0.04 0.93 0.40 2bjeE1 LEU 6 HD23 -0.68 -0.00 -0.16 -0.04 0.89 0.01 2bjeE1 LYS 7 H 0.09 0.68 0.43 -0.55 8.42 9.07 2bjeE1 LYS 7 HA 0.19 0.09 0.91 -0.75 4.32 4.75 2bjeE1 LYS 7 HB2 0.22 -0.04 -0.03 -0.04 1.87 1.97 2bjeE1 LYS 7 HB3 0.29 0.12 0.15 -0.04 1.79 2.31 2bjeE1 LYS 7 HG2 0.09 0.14 -0.27 -0.04 1.46 1.37 2bjeE1 LYS 7 HG3 0.06 -0.07 -0.18 -0.04 1.46 1.23 2bjeE1 LYS 7 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.56 2bjeE1 LYS 7 HD3 0.14 0.01 -0.01 -0.04 1.68 1.79 2bjeE1 LYS 7 HE2 0.20 0.15 0.02 -0.04 2.99 3.33 2bjeE1 LYS 7 HE3 0.11 0.01 0.04 -0.04 2.99 3.11 2bjeE1 ARG 8 H 0.22 0.82 0.26 -0.55 8.46 9.21 2bjeE1 ARG 8 HA 0.19 0.24 1.01 -0.75 4.34 5.03 2bjeE1 ARG 8 HB2 0.12 -0.11 0.05 -0.04 1.90 1.92 2bjeE1 ARG 8 HB3 0.12 -0.00 -0.20 -0.04 1.80 1.68 2bjeE1 ARG 8 HG2 0.09 0.02 -0.26 -0.04 1.67 1.48 2bjeE1 ARG 8 HG3 0.14 0.02 0.06 -0.04 1.67 1.84 2bjeE1 ARG 8 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.09 2bjeE1 ARG 8 HD3 0.07 -0.02 -0.12 -0.04 3.22 3.11 2bjeE1 MET 9 H 0.06 0.73 0.37 -0.55 8.47 9.09 2bjeE1 MET 9 HA -0.28 0.23 1.04 -0.75 4.52 4.75 2bjeE1 MET 9 HB2 -0.41 -0.02 -0.07 -0.04 2.15 1.61 2bjeE1 MET 9 HB3 -0.10 -0.06 0.06 -0.04 2.03 1.89 2bjeE1 MET 9 HG2 -0.24 -0.05 -0.37 -0.04 2.63 1.94 2bjeE1 MET 9 HG3 -0.74 0.10 -0.02 -0.04 2.56 1.87 2bjeE1 MET 9 HE3 -0.06 -0.02 -0.16 -0.04 2.10 1.81 2bjeE1 TYR 10 H 0.01 0.49 0.30 -0.55 8.29 8.53 2bjeE1 TYR 10 HA -0.08 0.33 0.95 -0.75 4.56 5.00 2bjeE1 TYR 10 HB2 -0.03 -0.03 0.10 -0.04 3.06 3.06 2bjeE1 TYR 10 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.00 2bjeE1 TYR 10 HD2 -0.03 -0.00 -0.05 -0.04 7.15 7.03 2bjeE1 TYR 10 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 2bjeE1 ALA 11 H -0.48 0.71 0.39 -0.55 8.40 8.47 2bjeE1 ALA 11 HA -0.23 0.33 1.02 -0.75 4.34 4.70 2bjeE1 ALA 11 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 2bjeE1 ARG 12 H -0.18 0.81 0.37 -0.55 8.46 8.90 2bjeE1 ARG 12 HA -0.28 0.27 1.05 -0.75 4.34 4.64 2bjeE1 ARG 12 HB2 -0.17 -0.02 0.01 -0.04 1.90 1.68 2bjeE1 ARG 12 HB3 -0.03 -0.05 0.22 -0.04 1.80 1.90 2bjeE1 ARG 12 HG2 -0.19 -0.03 -0.05 -0.04 1.67 1.36 2bjeE1 ARG 12 HG3 -0.69 0.07 -0.12 -0.04 1.67 0.89 2bjeE1 ARG 12 HD2 -0.16 0.07 -0.07 -0.04 3.22 3.02 2bjeE1 ARG 12 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.18 2bjeE1 VAL 13 H -0.27 0.81 0.40 -0.55 8.24 8.63 2bjeE1 VAL 13 HA -0.05 0.27 1.06 -0.75 4.13 4.66 2bjeE1 VAL 13 HB -0.38 -0.13 0.10 -0.04 2.12 1.67 2bjeE1 VAL 13 HG13 -0.21 0.03 -0.11 -0.04 0.97 0.64 2bjeE1 VAL 13 HG23 0.05 0.02 -0.27 -0.04 0.95 0.71 2bjeE1 TYR 14 H 0.17 0.83 0.40 -0.55 8.29 9.15 2bjeE1 TYR 14 HA -0.08 0.13 0.97 -0.75 4.56 4.82 2bjeE1 TYR 14 HB2 -0.03 -0.00 0.05 -0.04 3.06 3.03 2bjeE1 TYR 14 HB3 -0.04 0.02 -0.02 -0.04 2.98 2.90 2bjeE1 TYR 14 HD2 -0.02 0.10 -0.12 -0.04 7.15 7.07 2bjeE1 TYR 14 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 2bjeE1 GLY 15 H 0.04 0.30 0.21 -0.55 8.43 8.43 2bjeE1 GLY 15 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2bjeE1 GLY 15 HA3 -0.02 0.34 1.01 -0.51 4.01 4.84 2bjeE1 LEU 16 H -0.04 0.52 0.19 -0.55 8.37 8.50 2bjeE1 LEU 16 HA -0.04 0.09 0.88 -0.75 4.35 4.53 2bjeE1 LEU 16 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 2bjeE1 LEU 16 HB3 -0.03 -0.02 0.31 -0.04 1.64 1.85 2bjeE1 LEU 16 HG -0.02 -0.02 0.04 -0.04 1.64 1.59 2bjeE1 LEU 16 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.90 2bjeE1 LEU 16 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 2bjeE1 VAL 17 H -0.09 0.28 0.03 -0.55 8.24 7.91 2bjeE1 VAL 17 HA -0.19 0.19 0.78 -0.75 4.13 4.16 2bjeE1 VAL 17 HB -0.74 -0.09 0.00 -0.04 2.12 1.25 2bjeE1 VAL 17 HG13 -0.39 0.00 -0.53 -0.04 0.97 0.01 2bjeE1 VAL 17 HG23 -0.21 0.09 -0.15 -0.04 0.95 0.64 2bjeE1 GLN 18 H -0.05 0.18 0.12 -0.55 8.47 8.18 2bjeE1 GLN 18 HA 0.02 0.04 0.96 -0.75 4.36 4.63 2bjeE1 GLN 18 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 2bjeE1 GLN 18 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2bjeE1 GLN 18 HG2 -0.01 -0.05 -0.11 -0.04 2.40 2.19 2bjeE1 GLN 18 HG3 -0.05 0.20 -0.23 -0.04 2.39 2.27 2bjeE1 GLN 18 HE21 -0.00 0.34 0.03 -0.04 6.97 7.30 2bjeE1 GLN 18 HE22 -0.03 0.40 -0.18 -0.04 7.69 7.85 2bjeE1 GLY 19 H 0.04 0.06 0.15 -0.55 8.43 8.13 2bjeE1 GLY 19 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2bjeE1 GLY 19 HA3 0.02 0.20 0.15 -0.51 4.01 3.87 2bjeE1 VAL 20 H 0.05 -0.08 -0.40 -0.55 8.24 7.26 2bjeE1 VAL 20 HA 0.02 0.36 0.96 -0.75 4.13 4.72 2bjeE1 VAL 20 HB 0.01 0.03 -0.07 -0.04 2.12 2.05 2bjeE1 VAL 20 HG13 0.00 0.10 -0.30 -0.04 0.97 0.74 2bjeE1 VAL 20 HG23 0.03 -0.01 -0.42 -0.04 0.95 0.52 2bjeE1 GLY 21 H 0.07 -0.05 -0.05 -0.55 8.43 7.85 2bjeE1 GLY 21 HA2 0.06 -0.01 0.21 -0.51 4.01 3.76 2bjeE1 GLY 21 HA3 0.05 0.28 0.40 -0.51 4.01 4.23 2bjeE1 PHE 22 H 0.21 0.00 -0.12 -0.55 8.34 7.87 2bjeE1 PHE 22 HA 0.03 0.16 0.18 -0.75 4.62 4.23 2bjeE1 PHE 22 HB2 -0.03 0.06 0.00 -0.04 3.15 3.15 2bjeE1 PHE 22 HB3 0.01 0.08 0.12 -0.04 3.06 3.23 2bjeE1 PHE 22 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.10 2bjeE1 PHE 22 HE2 -0.00 0.11 -0.06 -0.04 7.38 7.39 2bjeE1 PHE 22 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 2bjeE1 ARG 23 H 0.21 0.03 -0.01 -0.55 8.46 8.14 2bjeE1 ARG 23 HA 0.12 0.13 0.40 -0.75 4.34 4.24 2bjeE1 ARG 23 HB2 0.10 -0.06 0.05 -0.04 1.90 1.95 2bjeE1 ARG 23 HB3 0.10 0.06 0.01 -0.04 1.80 1.92 2bjeE1 ARG 23 HG2 0.19 0.03 -0.13 -0.04 1.67 1.73 2bjeE1 ARG 23 HG3 0.20 -0.04 0.02 -0.04 1.67 1.81 2bjeE1 ARG 23 HD2 0.09 0.06 -0.02 -0.04 3.22 3.31 2bjeE1 ARG 23 HD3 0.11 -0.00 -0.05 -0.04 3.22 3.24 2bjeE1 LYS 24 H 0.07 0.01 -0.31 -0.55 8.42 7.64 2bjeE1 LYS 24 HA -0.00 0.09 0.48 -0.75 4.32 4.14 2bjeE1 LYS 24 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 2bjeE1 LYS 24 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 2bjeE1 LYS 24 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2bjeE1 LYS 24 HG3 0.03 -0.10 -0.04 -0.04 1.46 1.31 2bjeE1 LYS 24 HD2 0.01 0.06 -0.00 -0.04 1.69 1.71 2bjeE1 LYS 24 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2bjeE1 LYS 24 HE2 0.04 -0.11 -0.02 -0.04 2.99 2.86 2bjeE1 LYS 24 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 2bjeE1 PHE 25 H 0.12 0.39 -0.24 -0.55 8.34 8.06 2bjeE1 PHE 25 HA -0.09 0.03 0.28 -0.75 4.62 4.09 2bjeE1 PHE 25 HB2 -0.05 0.01 0.07 -0.04 3.15 3.14 2bjeE1 PHE 25 HB3 -0.22 0.05 0.21 -0.04 3.06 3.05 2bjeE1 PHE 25 HD2 -0.24 -0.02 -0.08 -0.04 7.28 6.90 2bjeE1 PHE 25 HE2 -0.08 0.08 -0.18 -0.04 7.38 7.16 2bjeE1 PHE 25 HZ -0.23 0.03 -0.13 -0.04 7.32 6.95 2bjeE1 VAL 26 H -0.12 0.65 -0.01 -0.55 8.24 8.20 2bjeE1 VAL 26 HA -0.37 0.03 0.31 -0.75 4.13 3.35 2bjeE1 VAL 26 HB -0.12 0.06 0.16 -0.04 2.12 2.17 2bjeE1 VAL 26 HG13 -0.27 -0.02 -0.12 -0.04 0.97 0.51 2bjeE1 VAL 26 HG23 -0.50 0.04 0.02 -0.04 0.95 0.48 2bjeE1 GLN 27 H -0.15 0.52 -0.27 -0.55 8.47 8.02 2bjeE1 GLN 27 HA -0.72 -0.01 0.14 -0.75 4.36 3.02 2bjeE1 GLN 27 HB2 0.09 -0.02 -0.06 -0.04 2.15 2.12 2bjeE1 GLN 27 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 2bjeE1 GLN 27 HG2 -0.06 -0.01 -0.27 -0.04 2.40 2.03 2bjeE1 GLN 27 HG3 0.11 0.05 -0.05 -0.04 2.39 2.46 2bjeE1 GLN 27 HE21 0.00 -0.12 0.07 -0.04 6.97 6.88 2bjeE1 GLN 27 HE22 0.07 0.50 0.18 -0.04 7.69 8.40 2bjeE1 ILE 28 H -0.21 0.76 -0.02 -0.55 8.25 8.23 2bjeE1 ILE 28 HA -0.21 -0.02 0.59 -0.75 4.18 3.79 2bjeE1 ILE 28 HB -0.38 0.11 0.13 -0.04 1.89 1.71 2bjeE1 ILE 28 HG12 -0.13 -0.06 0.06 -0.04 1.49 1.32 2bjeE1 ILE 28 HG13 -0.13 0.01 0.11 -0.04 1.21 1.17 2bjeE1 ILE 28 HG23 -0.33 -0.02 -0.09 -0.04 0.93 0.45 2bjeE1 ILE 28 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.66 2bjeE1 HIS 29 H -0.44 0.58 -0.20 -0.55 8.41 7.81 2bjeE1 HIS 29 HA -0.26 0.03 0.39 -0.75 4.63 4.04 2bjeE1 HIS 29 HB2 -0.54 0.08 0.04 -0.04 3.26 2.81 2bjeE1 HIS 29 HB3 -0.33 -0.04 -0.09 -0.04 3.20 2.69 2bjeE1 HIS 29 HD2 -0.21 -0.02 -0.04 -0.04 6.97 6.65 2bjeE1 HIS 29 HE1 -0.31 -0.02 -0.07 -0.04 7.75 7.31 2bjeE1 ALA 30 H -0.43 0.75 -0.07 -0.55 8.40 8.11 2bjeE1 ALA 30 HA -0.22 -0.03 0.39 -0.75 4.34 3.73 2bjeE1 ALA 30 HB3 -0.84 -0.00 -0.04 -0.04 1.41 0.49 2bjeE1 ILE 31 H -0.25 0.63 -0.20 -0.55 8.25 7.88 2bjeE1 ILE 31 HA -0.05 0.04 0.31 -0.75 4.18 3.73 2bjeE1 ILE 31 HB -0.13 0.14 0.24 -0.04 1.89 2.10 2bjeE1 ILE 31 HG12 0.00 -0.06 0.06 -0.04 1.49 1.46 2bjeE1 ILE 31 HG13 -0.09 0.12 0.11 -0.04 1.21 1.31 2bjeE1 ILE 31 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.79 2bjeE1 ILE 31 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 2bjeE1 ARG 32 H -0.14 0.51 -0.11 -0.55 8.46 8.16 2bjeE1 ARG 32 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 2bjeE1 ARG 32 HB2 -0.10 0.12 0.14 -0.04 1.90 2.01 2bjeE1 ARG 32 HB3 -0.06 -0.06 0.07 -0.04 1.80 1.71 2bjeE1 ARG 32 HG2 -0.10 -0.07 0.07 -0.04 1.67 1.52 2bjeE1 ARG 32 HG3 -0.20 0.28 0.11 -0.04 1.67 1.82 2bjeE1 ARG 32 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.10 2bjeE1 ARG 32 HD3 -0.11 -0.05 0.00 -0.04 3.22 3.02 2bjeE1 LEU 33 H -0.06 0.37 -0.61 -0.55 8.37 7.52 2bjeE1 LEU 33 HA 0.01 0.07 0.67 -0.75 4.35 4.34 2bjeE1 LEU 33 HB2 -0.04 0.09 0.09 -0.04 1.64 1.74 2bjeE1 LEU 33 HB3 0.01 -0.17 0.11 -0.04 1.64 1.56 2bjeE1 LEU 33 HG -0.03 0.16 -0.07 -0.04 1.64 1.65 2bjeE1 LEU 33 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.73 2bjeE1 LEU 33 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2bjeE1 GLY 34 H -0.01 0.66 -0.12 -0.55 8.43 8.41 2bjeE1 GLY 34 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2bjeE1 GLY 34 HA3 0.03 -0.05 0.52 -0.51 4.01 4.01 2bjeE1 ILE 35 H -0.00 0.66 -0.05 -0.55 8.25 8.31 2bjeE1 ILE 35 HA 0.06 0.15 0.41 -0.75 4.18 4.05 2bjeE1 ILE 35 HB -0.04 -0.02 0.04 -0.04 1.89 1.83 2bjeE1 ILE 35 HG12 0.06 -0.08 -0.30 -0.04 1.49 1.13 2bjeE1 ILE 35 HG13 0.03 0.10 -0.33 -0.04 1.21 0.97 2bjeE1 ILE 35 HG23 0.16 -0.03 -0.15 -0.04 0.93 0.87 2bjeE1 ILE 35 HD13 0.00 -0.03 -0.31 -0.04 0.88 0.49 2bjeE1 LYS 36 H 0.15 0.52 0.40 -0.55 8.42 8.94 2bjeE1 LYS 36 HA 0.19 0.14 0.51 -0.75 4.32 4.41 2bjeE1 LYS 36 HB2 0.18 -0.04 0.03 -0.04 1.87 1.99 2bjeE1 LYS 36 HB3 0.16 -0.07 -0.18 -0.04 1.79 1.66 2bjeE1 LYS 36 HG2 0.11 -0.05 -0.42 -0.04 1.46 1.06 2bjeE1 LYS 36 HG3 0.10 0.04 -0.83 -0.04 1.46 0.73 2bjeE1 LYS 36 HD2 0.11 -0.04 -0.06 -0.04 1.69 1.66 2bjeE1 LYS 36 HD3 0.10 -0.06 -0.19 -0.04 1.68 1.50 2bjeE1 LYS 36 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2bjeE1 LYS 36 HE3 0.06 0.01 -0.23 -0.04 2.99 2.78 2bjeE1 GLY 37 H -0.35 0.75 0.43 -0.55 8.43 8.70 2bjeE1 GLY 37 HA2 -2.28 -0.08 0.29 -0.51 4.01 1.43 2bjeE1 GLY 37 HA3 -0.90 0.33 0.91 -0.51 4.01 3.84 2bjeE1 TYR 38 H -0.97 0.78 0.45 -0.55 8.29 8.00 2bjeE1 TYR 38 HA -1.26 0.20 0.90 -0.75 4.56 3.65 2bjeE1 TYR 38 HB2 -0.43 0.04 -0.03 -0.04 3.06 2.60 2bjeE1 TYR 38 HB3 -0.42 0.04 -0.30 -0.04 2.98 2.27 2bjeE1 TYR 38 HD2 -0.11 -0.01 -0.34 -0.04 7.15 6.65 2bjeE1 TYR 38 HE2 0.19 0.00 -0.11 -0.04 6.85 6.89 2bjeE1 ALA 39 H -0.02 0.51 0.44 -0.55 8.40 8.78 2bjeE1 ALA 39 HA 0.13 0.34 1.05 -0.75 4.34 5.11 2bjeE1 ALA 39 HB3 0.24 -0.02 0.13 -0.04 1.41 1.73 2bjeE1 LYS 40 H 0.20 0.67 0.37 -0.55 8.42 9.11 2bjeE1 LYS 40 HA 0.19 0.26 1.03 -0.75 4.32 5.04 2bjeE1 LYS 40 HB2 0.37 -0.03 -0.14 -0.04 1.87 2.02 2bjeE1 LYS 40 HB3 0.31 -0.02 0.08 -0.04 1.79 2.11 2bjeE1 LYS 40 HG2 0.12 0.08 -0.33 -0.04 1.46 1.29 2bjeE1 LYS 40 HG3 0.13 -0.03 0.06 -0.04 1.46 1.59 2bjeE1 LYS 40 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2bjeE1 LYS 40 HD3 0.17 -0.04 -0.08 -0.04 1.68 1.69 2bjeE1 LYS 40 HE2 0.04 0.09 -0.04 -0.04 2.99 3.03 2bjeE1 LYS 40 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2bjeE1 ASN 41 H 0.10 0.53 0.19 -0.55 8.53 8.81 2bjeE1 ASN 41 HA 0.04 0.12 0.81 -0.75 4.76 4.98 2bjeE1 ASN 41 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 2bjeE1 ASN 41 HB3 0.03 0.09 -0.17 -0.04 2.79 2.70 2bjeE1 ASN 41 HD21 0.05 -0.14 0.06 -0.04 7.03 6.96 2bjeE1 ASN 41 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 2bjeE1 LEU 42 H 0.00 0.63 0.32 -0.55 8.37 8.78 2bjeE1 LEU 42 HA 0.03 0.16 0.38 -0.75 4.35 4.18 2bjeE1 LEU 42 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.56 2bjeE1 LEU 42 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2bjeE1 LEU 42 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 2bjeE1 LEU 42 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 2bjeE1 LEU 42 HD23 0.07 0.02 -0.15 -0.04 0.89 0.79 2bjeE1 PRO 43 HA 0.01 0.13 0.38 -0.51 4.44 4.45 2bjeE1 PRO 43 HB2 0.01 0.05 0.01 -0.04 2.28 2.32 2bjeE1 PRO 43 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2bjeE1 PRO 43 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2bjeE1 PRO 43 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2bjeE1 PRO 43 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2bjeE1 PRO 43 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 2bjeE1 ASP 44 H 0.01 0.03 -0.29 -0.55 8.40 7.61 2bjeE1 ASP 44 HA 0.02 0.23 0.78 -0.75 4.63 4.90 2bjeE1 ASP 44 HB2 0.05 0.05 0.16 -0.04 2.71 2.93 2bjeE1 ASP 44 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 2bjeE1 GLY 45 H -0.00 0.44 -0.27 -0.55 8.43 8.05 2bjeE1 GLY 45 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2bjeE1 GLY 45 HA3 0.00 0.21 0.92 -0.51 4.01 4.63 2bjeE1 SER 46 H -0.05 -0.08 -0.05 -0.55 8.46 7.73 2bjeE1 SER 46 HA -0.16 0.22 0.65 -0.75 4.49 4.44 2bjeE1 SER 46 HB2 -0.56 0.21 0.11 -0.04 3.95 3.66 2bjeE1 SER 46 HB3 -0.28 -0.04 -0.01 -0.04 3.93 3.56 2bjeE1 VAL 47 H -0.26 0.58 0.39 -0.55 8.24 8.40 2bjeE1 VAL 47 HA -0.02 0.20 1.05 -0.75 4.13 4.60 2bjeE1 VAL 47 HB -0.24 0.00 0.08 -0.04 2.12 1.92 2bjeE1 VAL 47 HG13 0.24 -0.00 -0.14 -0.04 0.97 1.02 2bjeE1 VAL 47 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 2bjeE1 GLU 48 H 0.06 0.61 0.39 -0.55 8.60 9.11 2bjeE1 GLU 48 HA -0.14 0.38 1.12 -0.75 4.29 4.89 2bjeE1 GLU 48 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 2bjeE1 GLU 48 HB3 0.08 -0.07 0.05 -0.04 1.99 2.01 2bjeE1 GLU 48 HG2 0.20 -0.13 0.02 -0.04 2.34 2.39 2bjeE1 GLU 48 HG3 0.19 0.05 -0.19 -0.04 2.34 2.35 2bjeE1 VAL 49 H -0.20 0.79 0.41 -0.55 8.24 8.69 2bjeE1 VAL 49 HA -0.02 0.25 1.02 -0.75 4.13 4.62 2bjeE1 VAL 49 HB -0.04 -0.06 0.11 -0.04 2.12 2.10 2bjeE1 VAL 49 HG13 0.12 0.00 -0.17 -0.04 0.97 0.89 2bjeE1 VAL 49 HG23 0.14 -0.02 -0.15 -0.04 0.95 0.88 2bjeE1 VAL 50 H -0.48 0.65 0.33 -0.55 8.24 8.19 2bjeE1 VAL 50 HA -0.07 0.32 0.94 -0.75 4.13 4.56 2bjeE1 VAL 50 HB -1.16 -0.08 0.21 -0.04 2.12 1.04 2bjeE1 VAL 50 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2bjeE1 VAL 50 HG23 -0.11 -0.01 -0.08 -0.04 0.95 0.71 2bjeE1 ALA 51 H -0.02 0.58 0.35 -0.55 8.40 8.76 2bjeE1 ALA 51 HA 0.01 0.31 0.92 -0.75 4.34 4.83 2bjeE1 ALA 51 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 2bjeE1 GLU 52 H 0.13 0.87 0.47 -0.55 8.60 9.52 2bjeE1 GLU 52 HA 0.22 0.26 0.79 -0.75 4.29 4.79 2bjeE1 GLU 52 HB2 0.31 0.01 0.12 -0.04 2.09 2.49 2bjeE1 GLU 52 HB3 0.41 -0.01 -0.01 -0.04 1.99 2.34 2bjeE1 GLU 52 HG2 0.19 0.10 0.26 -0.04 2.34 2.85 2bjeE1 GLU 52 HG3 0.36 0.02 -0.08 -0.04 2.34 2.60 2bjeE1 GLY 53 H 0.18 0.54 0.36 -0.55 8.43 8.96 2bjeE1 GLY 53 HA2 -0.10 0.09 0.50 -0.51 4.01 3.98 2bjeE1 GLY 53 HA3 0.01 0.14 0.32 -0.51 4.01 3.97 2bjeE1 TYR 54 H -0.08 0.24 0.13 -0.55 8.29 8.03 2bjeE1 TYR 54 HA -0.03 0.31 0.52 -0.75 4.56 4.60 2bjeE1 TYR 54 HB2 -0.00 -0.06 0.14 -0.04 3.06 3.09 2bjeE1 TYR 54 HB3 -0.02 -0.03 0.10 -0.04 2.98 3.00 2bjeE1 TYR 54 HD2 -0.03 0.10 -0.00 -0.04 7.15 7.17 2bjeE1 TYR 54 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 2bjeE1 GLU 55 H 0.13 0.74 0.39 -0.55 8.60 9.32 2bjeE1 GLU 55 HA 0.11 0.04 0.08 -0.75 4.29 3.77 2bjeE1 GLU 55 HB2 0.02 0.08 0.16 -0.04 2.09 2.32 2bjeE1 GLU 55 HB3 -0.04 -0.02 -0.08 -0.04 1.99 1.82 2bjeE1 GLU 55 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 2bjeE1 GLU 55 HG3 0.04 0.08 -0.21 -0.04 2.34 2.20 2bjeE1 GLU 56 H 0.05 0.15 -0.10 -0.55 8.60 8.16 2bjeE1 GLU 56 HA 0.00 0.10 0.59 -0.75 4.29 4.23 2bjeE1 GLU 56 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 2bjeE1 GLU 56 HB3 -0.02 0.03 0.10 -0.04 1.99 2.05 2bjeE1 GLU 56 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 2bjeE1 GLU 56 HG3 -0.01 0.06 -0.13 -0.04 2.34 2.21 2bjeE1 ALA 57 H 0.11 0.12 -0.28 -0.55 8.40 7.80 2bjeE1 ALA 57 HA 0.04 0.07 0.49 -0.75 4.34 4.19 2bjeE1 ALA 57 HB3 0.11 0.05 0.01 -0.04 1.41 1.53 2bjeE1 LEU 58 H 0.11 0.54 -0.27 -0.55 8.37 8.19 2bjeE1 LEU 58 HA 0.07 0.02 0.34 -0.75 4.35 4.03 2bjeE1 LEU 58 HB2 0.27 0.13 -0.01 -0.04 1.64 1.99 2bjeE1 LEU 58 HB3 0.29 -0.05 -0.18 -0.04 1.64 1.67 2bjeE1 LEU 58 HG 0.14 0.17 -0.30 -0.04 1.64 1.60 2bjeE1 LEU 58 HD13 0.24 -0.00 -0.34 -0.04 0.93 0.79 2bjeE1 LEU 58 HD23 0.09 -0.03 -0.29 -0.04 0.89 0.63 2bjeE1 SER 59 H 0.08 0.60 -0.15 -0.55 8.46 8.45 2bjeE1 SER 59 HA 0.08 0.00 0.43 -0.75 4.49 4.25 2bjeE1 SER 59 HB2 -0.01 0.10 0.15 -0.04 3.95 4.15 2bjeE1 SER 59 HB3 0.00 0.11 0.12 -0.04 3.93 4.11 2bjeE1 LYS 60 H 0.01 0.49 -0.23 -0.55 8.42 8.13 2bjeE1 LYS 60 HA -0.03 0.01 0.39 -0.75 4.32 3.94 2bjeE1 LYS 60 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 2bjeE1 LYS 60 HB3 -0.02 0.12 0.11 -0.04 1.79 1.96 2bjeE1 LYS 60 HG2 -0.06 0.02 -0.23 -0.04 1.46 1.15 2bjeE1 LYS 60 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 2bjeE1 LYS 60 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2bjeE1 LYS 60 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2bjeE1 LYS 60 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.85 2bjeE1 LYS 60 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2bjeE1 LEU 61 H -0.02 0.57 -0.27 -0.55 8.37 8.11 2bjeE1 LEU 61 HA -0.12 0.02 0.36 -0.75 4.35 3.86 2bjeE1 LEU 61 HB2 -0.07 0.06 0.02 -0.04 1.64 1.61 2bjeE1 LEU 61 HB3 -0.03 0.05 0.12 -0.04 1.64 1.73 2bjeE1 LEU 61 HG -0.10 -0.05 -0.18 -0.04 1.64 1.27 2bjeE1 LEU 61 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.58 2bjeE1 LEU 61 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 2bjeE1 LEU 62 H -0.03 0.66 -0.21 -0.55 8.37 8.24 2bjeE1 LEU 62 HA -0.08 -0.04 0.17 -0.75 4.35 3.66 2bjeE1 LEU 62 HB2 -0.09 0.03 0.03 -0.04 1.64 1.57 2bjeE1 LEU 62 HB3 -0.08 0.17 0.09 -0.04 1.64 1.78 2bjeE1 LEU 62 HG -0.27 -0.00 -0.22 -0.04 1.64 1.10 2bjeE1 LEU 62 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.52 2bjeE1 LEU 62 HD23 -0.81 -0.01 -0.09 -0.04 0.89 -0.06 2bjeE1 GLU 63 H -0.05 0.49 -0.19 -0.55 8.60 8.30 2bjeE1 GLU 63 HA -0.02 0.00 0.40 -0.75 4.29 3.92 2bjeE1 GLU 63 HB2 -0.04 0.16 0.17 -0.04 2.09 2.35 2bjeE1 GLU 63 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2bjeE1 GLU 63 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2bjeE1 GLU 63 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2bjeE1 ARG 64 H -0.07 0.47 -0.28 -0.55 8.46 8.02 2bjeE1 ARG 64 HA 0.01 0.05 0.32 -0.75 4.34 3.96 2bjeE1 ARG 64 HB2 -0.20 0.19 0.09 -0.04 1.90 1.94 2bjeE1 ARG 64 HB3 -0.17 -0.09 -0.32 -0.04 1.80 1.18 2bjeE1 ARG 64 HG2 -0.67 -0.02 -0.08 -0.04 1.67 0.86 2bjeE1 ARG 64 HG3 -0.74 -0.04 -0.08 -0.04 1.67 0.77 2bjeE1 ARG 64 HD2 -0.11 -0.01 -0.13 -0.04 3.22 2.93 2bjeE1 ARG 64 HD3 -0.16 0.13 -0.06 -0.04 3.22 3.09 2bjeE1 ILE 65 H -0.00 0.62 -0.05 -0.55 8.25 8.26 2bjeE1 ILE 65 HA 0.18 -0.02 0.65 -0.75 4.18 4.23 2bjeE1 ILE 65 HB 0.03 0.09 0.06 -0.04 1.89 2.03 2bjeE1 ILE 65 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.34 2bjeE1 ILE 65 HG13 -0.05 0.13 -0.05 -0.04 1.21 1.20 2bjeE1 ILE 65 HG23 0.24 -0.02 -0.28 -0.04 0.93 0.83 2bjeE1 ILE 65 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 2bjeE1 LYS 66 H 0.04 0.70 -0.17 -0.55 8.42 8.44 2bjeE1 LYS 66 HA 0.08 -0.02 0.36 -0.75 4.32 3.99 2bjeE1 LYS 66 HB2 0.02 0.11 0.09 -0.04 1.87 2.06 2bjeE1 LYS 66 HB3 0.04 -0.05 0.06 -0.04 1.79 1.80 2bjeE1 LYS 66 HG2 0.06 -0.09 -0.05 -0.04 1.46 1.34 2bjeE1 LYS 66 HG3 0.00 0.18 -0.02 -0.04 1.46 1.58 2bjeE1 LYS 66 HD2 -0.04 -0.04 -0.17 -0.04 1.69 1.40 2bjeE1 LYS 66 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2bjeE1 LYS 66 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 2bjeE1 LYS 66 HE3 0.13 -0.02 -0.06 -0.04 2.99 3.00 2bjeE1 GLN 67 H 0.08 0.14 -0.65 -0.55 8.47 7.49 2bjeE1 GLN 67 HA 0.02 0.15 0.69 -0.75 4.36 4.47 2bjeE1 GLN 67 HB2 0.03 0.04 0.11 -0.04 2.15 2.28 2bjeE1 GLN 67 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 2bjeE1 GLN 67 HG2 0.02 -0.01 -0.21 -0.04 2.40 2.15 2bjeE1 GLN 67 HG3 0.02 0.22 -0.02 -0.04 2.39 2.57 2bjeE1 GLN 67 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.83 2bjeE1 GLN 67 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2bjeE1 GLY 68 H 0.07 0.57 0.07 -0.55 8.43 8.60 2bjeE1 GLY 68 HA2 -0.32 -0.09 0.37 -0.51 4.01 3.46 2bjeE1 GLY 68 HA3 0.03 0.05 0.58 -0.51 4.01 4.16 2bjeE1 PRO 69 HA -0.58 0.14 0.49 -0.51 4.44 3.98 2bjeE1 PRO 69 HB2 -0.12 -0.01 0.01 -0.04 2.28 2.12 2bjeE1 PRO 69 HB3 -0.24 -0.00 0.06 -0.04 2.02 1.79 2bjeE1 PRO 69 HG2 -0.08 -0.02 -0.09 -0.04 2.03 1.80 2bjeE1 PRO 69 HG3 -0.06 -0.09 -0.29 -0.04 2.03 1.55 2bjeE1 PRO 69 HD2 0.08 0.10 0.12 -0.04 3.68 3.94 2bjeE1 PRO 69 HD3 -0.65 0.04 0.08 -0.04 3.65 3.09 2bjeE1 PRO 70 HA -0.05 0.14 0.10 -0.51 4.44 4.12 2bjeE1 PRO 70 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.26 2bjeE1 PRO 70 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2bjeE1 PRO 70 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 2bjeE1 PRO 70 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2bjeE1 PRO 70 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 2bjeE1 PRO 70 HD3 -0.03 0.13 0.22 -0.04 3.65 3.93 2bjeE1 ALA 71 H -0.04 -0.01 -0.21 -0.55 8.40 7.60 2bjeE1 ALA 71 HA -0.02 0.18 0.58 -0.75 4.34 4.32 2bjeE1 ALA 71 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 2bjeE1 ALA 72 H -0.05 0.22 -0.27 -0.55 8.40 7.75 2bjeE1 ALA 72 HA -0.02 0.05 0.59 -0.75 4.34 4.20 2bjeE1 ALA 72 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 2bjeE1 GLU 73 H -0.04 0.38 0.15 -0.55 8.60 8.54 2bjeE1 GLU 73 HA -0.02 0.27 0.71 -0.75 4.29 4.49 2bjeE1 GLU 73 HB2 -0.02 -0.23 0.26 -0.04 2.09 2.06 2bjeE1 GLU 73 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 2bjeE1 GLU 73 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 2bjeE1 GLU 73 HG3 -0.02 0.12 -0.28 -0.04 2.34 2.12 2bjeE1 VAL 74 H -0.02 0.38 -0.13 -0.55 8.24 7.92 2bjeE1 VAL 74 HA -0.07 0.04 0.59 -0.75 4.13 3.94 2bjeE1 VAL 74 HB 0.02 0.22 -0.05 -0.04 2.12 2.27 2bjeE1 VAL 74 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 2bjeE1 VAL 74 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 2bjeE1 GLU 75 H 0.01 0.63 0.44 -0.55 8.60 9.13 2bjeE1 GLU 75 HA 0.01 0.14 0.68 -0.75 4.29 4.36 2bjeE1 GLU 75 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.05 2bjeE1 GLU 75 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 2bjeE1 GLU 75 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 2bjeE1 GLU 75 HG3 -0.01 0.13 -0.14 -0.04 2.34 2.28 2bjeE1 LYS 76 H 0.06 0.31 0.19 -0.55 8.42 8.44 2bjeE1 LYS 76 HA 0.05 0.13 0.57 -0.75 4.32 4.31 2bjeE1 LYS 76 HB2 -0.03 0.15 -0.06 -0.04 1.87 1.90 2bjeE1 LYS 76 HB3 -0.01 -0.11 -0.13 -0.04 1.79 1.51 2bjeE1 LYS 76 HG2 0.03 -0.09 -0.27 -0.04 1.46 1.09 2bjeE1 LYS 76 HG3 0.05 0.05 -0.13 -0.04 1.46 1.39 2bjeE1 LYS 76 HD2 -0.10 0.04 -0.04 -0.04 1.69 1.56 2bjeE1 LYS 76 HD3 -0.29 -0.05 -0.08 -0.04 1.68 1.22 2bjeE1 LYS 76 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 2bjeE1 LYS 76 HE3 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2bjeE1 VAL 77 H 0.10 0.27 0.12 -0.55 8.24 8.19 2bjeE1 VAL 77 HA 0.13 0.29 1.11 -0.75 4.13 4.91 2bjeE1 VAL 77 HB 0.16 -0.03 0.03 -0.04 2.12 2.24 2bjeE1 VAL 77 HG13 0.12 -0.01 -0.25 -0.04 0.97 0.79 2bjeE1 VAL 77 HG23 0.08 -0.01 -0.26 -0.04 0.95 0.72 2bjeE1 ASP 78 H 0.14 0.65 0.32 -0.55 8.40 8.97 2bjeE1 ASP 78 HA 0.04 0.17 0.88 -0.75 4.63 4.96 2bjeE1 ASP 78 HB2 0.16 -0.06 0.20 -0.04 2.71 2.97 2bjeE1 ASP 78 HB3 0.08 0.02 0.14 -0.04 2.70 2.90 2bjeE1 TYR 79 H -0.32 0.29 0.21 -0.55 8.29 7.92 2bjeE1 TYR 79 HA -0.08 0.22 0.48 -0.75 4.56 4.42 2bjeE1 TYR 79 HB2 -0.18 0.08 0.16 -0.04 3.06 3.09 2bjeE1 TYR 79 HB3 -0.07 -0.02 0.00 -0.04 2.98 2.84 2bjeE1 TYR 79 HD2 -0.00 0.00 -0.36 -0.04 7.15 6.75 2bjeE1 TYR 79 HE2 0.20 0.01 -0.07 -0.04 6.85 6.94 2bjeE1 SER 80 H 0.05 0.64 0.41 -0.55 8.46 9.01 2bjeE1 SER 80 HA 0.12 0.11 0.76 -0.75 4.49 4.72 2bjeE1 SER 80 HB2 0.09 0.08 0.10 -0.04 3.95 4.18 2bjeE1 SER 80 HB3 0.05 0.08 -0.07 -0.04 3.93 3.95 2bjeE1 PHE 81 H 0.36 0.18 0.24 -0.55 8.34 8.57 2bjeE1 PHE 81 HA 0.13 0.26 1.17 -0.75 4.62 5.42 2bjeE1 PHE 81 HB2 0.10 -0.06 0.10 -0.04 3.15 3.25 2bjeE1 PHE 81 HB3 0.09 0.06 0.10 -0.04 3.06 3.27 2bjeE1 PHE 81 HD2 0.14 0.02 -0.07 -0.04 7.28 7.34 2bjeE1 PHE 81 HE2 0.15 -0.01 -0.15 -0.04 7.38 7.32 2bjeE1 PHE 81 HZ -0.05 0.01 -0.17 -0.04 7.32 7.08 2bjeE1 SER 82 H 0.20 0.66 0.31 -0.55 8.46 9.08 2bjeE1 SER 82 HA 0.13 0.13 0.56 -0.75 4.49 4.55 2bjeE1 SER 82 HB2 0.07 -0.11 0.17 -0.04 3.95 4.03 2bjeE1 SER 82 HB3 0.08 0.11 -0.19 -0.04 3.93 3.89 2bjeE1 GLU 83 H 0.07 0.14 0.15 -0.55 8.60 8.41 2bjeE1 GLU 83 HA 0.12 0.05 0.42 -0.75 4.29 4.13 2bjeE1 GLU 83 HB2 0.07 0.12 0.08 -0.04 2.09 2.32 2bjeE1 GLU 83 HB3 0.06 0.01 0.14 -0.04 1.99 2.15 2bjeE1 GLU 83 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 2bjeE1 GLU 83 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 2bjeE1 TYR 84 H 0.23 0.19 0.20 -0.55 8.29 8.36 2bjeE1 TYR 84 HA 0.06 0.02 0.41 -0.75 4.56 4.29 2bjeE1 TYR 84 HB2 0.05 0.06 -0.38 -0.04 3.06 2.75 2bjeE1 TYR 84 HB3 0.03 0.05 0.00 -0.04 2.98 3.02 2bjeE1 TYR 84 HD2 0.03 0.11 -0.13 -0.04 7.15 7.12 2bjeE1 TYR 84 HE2 0.00 0.08 -0.08 -0.04 6.85 6.81 2bjeE1 LYS 85 H -0.54 -0.03 0.18 -0.55 8.42 7.47 2bjeE1 LYS 85 HA -0.18 0.24 0.64 -0.75 4.32 4.27 2bjeE1 LYS 85 HB2 -0.26 -0.10 0.04 -0.04 1.87 1.52 2bjeE1 LYS 85 HB3 -0.20 0.04 0.00 -0.04 1.79 1.59 2bjeE1 LYS 85 HG2 -0.07 0.04 -0.18 -0.04 1.46 1.20 2bjeE1 LYS 85 HG3 -0.07 0.19 -0.23 -0.04 1.46 1.31 2bjeE1 LYS 85 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.49 2bjeE1 LYS 85 HD3 -0.10 0.00 -0.05 -0.04 1.68 1.49 2bjeE1 LYS 85 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 2bjeE1 LYS 85 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 2bjeE1 GLY 86 H -1.40 -0.06 0.08 -0.55 8.43 6.51 2bjeE1 GLY 86 HA2 -0.39 0.03 0.28 -0.51 4.01 3.42 2bjeE1 GLY 86 HA3 -0.21 0.14 0.45 -0.51 4.01 3.88 2bjeE1 GLU 87 H -0.42 -0.02 -0.07 -0.55 8.60 7.54 2bjeE1 GLU 87 HA -0.25 0.29 0.27 -0.75 4.29 3.85 2bjeE1 GLU 87 HB2 -0.45 0.02 0.06 -0.04 2.09 1.68 2bjeE1 GLU 87 HB3 -0.34 0.05 -0.13 -0.04 1.99 1.53 2bjeE1 GLU 87 HG2 -0.66 -0.12 -0.04 -0.04 2.34 1.47 2bjeE1 GLU 87 HG3 -2.09 0.01 -0.21 -0.04 2.34 0.02 2bjeE1 PHE 88 H -0.06 0.10 -0.18 -0.55 8.34 7.65 2bjeE1 PHE 88 HA 0.01 0.21 0.96 -0.75 4.62 5.04 2bjeE1 PHE 88 HB2 0.01 -0.01 -0.11 -0.04 3.15 2.99 2bjeE1 PHE 88 HB3 0.01 0.08 -0.02 -0.04 3.06 3.09 2bjeE1 PHE 88 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 2bjeE1 PHE 88 HE2 0.10 0.02 -0.11 -0.04 7.38 7.34 2bjeE1 PHE 88 HZ 0.12 0.01 -0.08 -0.04 7.32 7.33 2bjeE1 GLU 89 H 0.17 0.07 0.19 -0.55 8.60 8.49 2bjeE1 GLU 89 HA 0.09 0.21 0.63 -0.75 4.29 4.46 2bjeE1 GLU 89 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 2bjeE1 GLU 89 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 2bjeE1 GLU 89 HG2 0.03 0.00 -0.05 -0.04 2.34 2.28 2bjeE1 GLU 89 HG3 0.04 0.06 -0.14 -0.04 2.34 2.26 2bjeE1 ASP 90 H 0.12 -0.00 0.13 -0.55 8.40 8.11 2bjeE1 ASP 90 HA 0.07 0.28 0.89 -0.75 4.63 5.12 2bjeE1 ASP 90 HB2 0.05 -0.04 -0.14 -0.04 2.71 2.54 2bjeE1 ASP 90 HB3 0.03 -0.02 -0.23 -0.04 2.70 2.43 2bjeE1 PHE 91 H 0.11 0.24 0.13 -0.55 8.34 8.26 2bjeE1 PHE 91 HA -0.09 0.27 1.14 -0.75 4.62 5.18 2bjeE1 PHE 91 HB2 -0.06 0.20 -0.12 -0.04 3.15 3.13 2bjeE1 PHE 91 HB3 -0.07 -0.01 0.10 -0.04 3.06 3.03 2bjeE1 PHE 91 HD2 -0.10 -0.00 -0.53 -0.04 7.28 6.60 2bjeE1 PHE 91 HE2 -0.11 -0.03 -0.24 -0.04 7.38 6.96 2bjeE1 PHE 91 HZ -0.12 0.02 -0.34 -0.04 7.32 6.84 2bjeE1 GLU 92 H -0.56 0.55 0.46 -0.55 8.60 8.51 2bjeE1 GLU 92 HA -0.13 0.21 0.94 -0.75 4.29 4.56 2bjeE1 GLU 92 HB2 -0.75 -0.03 -0.08 -0.04 2.09 1.20 2bjeE1 GLU 92 HB3 -0.53 -0.00 0.03 -0.04 1.99 1.45 2bjeE1 GLU 92 HG2 -0.11 -0.04 -0.27 -0.04 2.34 1.88 2bjeE1 GLU 92 HG3 -0.00 -0.00 -0.07 -0.04 2.34 2.22 2bjeE1 THR 93 H -0.29 0.25 0.21 -0.55 8.28 7.90 2bjeE1 THR 93 HA -0.16 0.26 1.21 -0.75 4.39 4.95 2bjeE1 THR 93 HB 0.02 -0.04 0.02 -0.04 4.32 4.27 2bjeE1 THR 93 HG23 0.08 -0.01 -0.29 -0.04 1.22 0.97 2bjeE1 TYR 94 H 0.04 0.74 0.39 -0.55 8.29 8.90 2bjeE1 TYR 94 HA -0.01 0.24 0.77 -0.75 4.56 4.80 2bjeE1 TYR 94 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.03 2bjeE1 TYR 94 HB3 -0.07 0.05 0.07 -0.04 2.98 2.99 2bjeE1 TYR 94 HD2 -0.29 0.03 -0.11 -0.04 7.15 6.73 2bjeE1 TYR 94 HE2 -0.39 0.01 -0.11 -0.04 6.85 6.32