============================================================================= 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 36.485 -2.245 -10.825 -99.200 -91.000 TYR 10 0.840 30.363 9.966 -14.101 -99.200 -91.000 PHE 18 1.000 25.283 6.808 -4.568 -99.200 -91.000 PHE 21 1.000 20.228 3.948 -1.656 -99.200 -91.000 HIS 25 0.900 19.236 -0.390 0.049 -99.200 -91.000 TYR 34 0.840 36.755 0.719 -2.734 -99.200 -91.000 TYR 50 0.840 27.490 -16.302 -5.171 -99.200 -91.000 TYR 75 0.840 26.238 -1.380 -15.167 -99.200 -91.000 PHE 77 1.000 28.345 -6.976 -13.943 -99.200 -91.000 TYR 80 0.840 34.977 -13.036 -5.162 -99.200 -91.000 PHE 84 1.000 36.922 -4.899 -2.126 -99.200 -91.000 PHE 87 1.000 29.923 -1.417 -0.268 -99.200 -91.000 TYR 90 0.840 38.158 3.028 1.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjeG1 MET 5 HA 0.06 -0.04 0.20 -0.75 4.52 3.97 2bjeG1 MET 5 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 2bjeG1 MET 5 HB3 0.00 0.00 0.08 -0.04 2.03 2.08 2bjeG1 MET 5 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.55 2bjeG1 MET 5 HG3 -0.04 0.01 -0.14 -0.04 2.56 2.35 2bjeG1 MET 5 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 2bjeG1 LEU 6 H -0.16 0.08 0.13 -0.55 8.37 7.87 2bjeG1 LEU 6 HA -0.39 0.11 0.61 -0.75 4.35 3.93 2bjeG1 LEU 6 HB2 -0.37 -0.01 0.16 -0.04 1.64 1.37 2bjeG1 LEU 6 HB3 -0.97 -0.03 -0.00 -0.04 1.64 0.60 2bjeG1 LEU 6 HG -0.67 -0.03 0.01 -0.04 1.64 0.91 2bjeG1 LEU 6 HD13 -0.57 0.01 0.01 -0.04 0.93 0.33 2bjeG1 LEU 6 HD23 -1.10 0.01 -0.09 -0.04 0.89 -0.34 2bjeG1 LYS 7 H -0.01 0.69 0.43 -0.55 8.42 8.98 2bjeG1 LYS 7 HA 0.11 0.14 0.90 -0.75 4.32 4.72 2bjeG1 LYS 7 HB2 0.14 -0.05 -0.03 -0.04 1.87 1.89 2bjeG1 LYS 7 HB3 0.25 0.11 0.15 -0.04 1.79 2.26 2bjeG1 LYS 7 HG2 -0.04 0.02 -0.48 -0.04 1.46 0.92 2bjeG1 LYS 7 HG3 -0.20 -0.05 -0.06 -0.04 1.46 1.10 2bjeG1 LYS 7 HD2 0.11 0.01 0.04 -0.04 1.69 1.80 2bjeG1 LYS 7 HD3 0.05 0.04 0.11 -0.04 1.68 1.83 2bjeG1 LYS 7 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2bjeG1 LYS 7 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 2bjeG1 ARG 8 H 0.15 0.64 0.11 -0.55 8.46 8.81 2bjeG1 ARG 8 HA 0.07 0.26 0.87 -0.75 4.34 4.79 2bjeG1 ARG 8 HB2 0.01 -0.09 -0.11 -0.04 1.90 1.68 2bjeG1 ARG 8 HB3 0.03 -0.08 -0.21 -0.04 1.80 1.50 2bjeG1 ARG 8 HG2 -0.56 0.01 -0.38 -0.04 1.67 0.70 2bjeG1 ARG 8 HG3 -0.17 -0.00 -0.08 -0.04 1.67 1.38 2bjeG1 ARG 8 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.12 2bjeG1 ARG 8 HD3 -0.38 -0.01 -0.11 -0.04 3.22 2.68 2bjeG1 MET 9 H -0.03 0.94 0.36 -0.55 8.47 9.19 2bjeG1 MET 9 HA -0.08 0.27 1.25 -0.75 4.52 5.21 2bjeG1 MET 9 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 2bjeG1 MET 9 HB3 -0.03 -0.03 0.06 -0.04 2.03 1.99 2bjeG1 MET 9 HG2 -0.12 -0.04 -0.35 -0.04 2.63 2.08 2bjeG1 MET 9 HG3 -0.39 0.09 -0.03 -0.04 2.56 2.18 2bjeG1 MET 9 HE3 -0.06 -0.01 -0.16 -0.04 2.10 1.82 2bjeG1 TYR 10 H 0.02 0.61 0.35 -0.55 8.29 8.72 2bjeG1 TYR 10 HA -0.05 0.27 1.05 -0.75 4.56 5.09 2bjeG1 TYR 10 HB2 -0.02 -0.03 0.13 -0.04 3.06 3.10 2bjeG1 TYR 10 HB3 -0.02 0.01 -0.12 -0.04 2.98 2.82 2bjeG1 TYR 10 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.04 2bjeG1 TYR 10 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 2bjeG1 ALA 11 H 0.06 0.67 0.35 -0.55 8.40 8.94 2bjeG1 ALA 11 HA 0.12 0.33 1.17 -0.75 4.34 5.21 2bjeG1 ALA 11 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.35 2bjeG1 ARG 12 H 0.03 0.70 0.39 -0.55 8.46 9.03 2bjeG1 ARG 12 HA -0.12 0.27 1.03 -0.75 4.34 4.77 2bjeG1 ARG 12 HB2 -0.06 -0.02 0.09 -0.04 1.90 1.87 2bjeG1 ARG 12 HB3 -0.10 -0.05 0.21 -0.04 1.80 1.82 2bjeG1 ARG 12 HG2 -0.92 -0.04 -0.13 -0.04 1.67 0.55 2bjeG1 ARG 12 HG3 -0.47 0.11 0.00 -0.04 1.67 1.27 2bjeG1 ARG 12 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.03 2bjeG1 ARG 12 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 2bjeG1 VAL 13 H -0.21 0.68 0.30 -0.55 8.24 8.46 2bjeG1 VAL 13 HA -0.11 0.30 1.06 -0.75 4.13 4.62 2bjeG1 VAL 13 HB -0.31 -0.10 0.10 -0.04 2.12 1.76 2bjeG1 VAL 13 HG13 -0.30 0.03 -0.14 -0.04 0.97 0.52 2bjeG1 VAL 13 HG23 0.10 0.01 -0.20 -0.04 0.95 0.82 2bjeG1 TYR 14 H 0.11 0.73 0.38 -0.55 8.29 8.96 2bjeG1 TYR 14 HA -0.06 0.12 0.94 -0.75 4.56 4.80 2bjeG1 TYR 14 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.08 2bjeG1 TYR 14 HB3 -0.03 0.01 0.06 -0.04 2.98 2.98 2bjeG1 TYR 14 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.03 2bjeG1 TYR 14 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.71 2bjeG1 GLY 15 H 0.06 0.24 0.18 -0.55 8.43 8.37 2bjeG1 GLY 15 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2bjeG1 GLY 15 HA3 -0.02 0.37 0.94 -0.51 4.01 4.79 2bjeG1 LEU 16 H -0.03 0.40 0.20 -0.55 8.37 8.39 2bjeG1 LEU 16 HA -0.03 0.09 0.85 -0.75 4.35 4.51 2bjeG1 LEU 16 HB2 -0.01 0.02 0.18 -0.04 1.64 1.79 2bjeG1 LEU 16 HB3 -0.02 -0.04 0.32 -0.04 1.64 1.85 2bjeG1 LEU 16 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 2bjeG1 LEU 16 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.96 2bjeG1 LEU 16 HD23 -0.01 0.04 0.04 -0.04 0.89 0.92 2bjeG1 VAL 17 H -0.08 0.28 -0.01 -0.55 8.24 7.88 2bjeG1 VAL 17 HA -0.14 0.18 0.73 -0.75 4.13 4.15 2bjeG1 VAL 17 HB -0.72 -0.10 -0.03 -0.04 2.12 1.24 2bjeG1 VAL 17 HG13 -0.42 -0.00 -0.50 -0.04 0.97 0.01 2bjeG1 VAL 17 HG23 -0.19 0.09 -0.25 -0.04 0.95 0.56 2bjeG1 GLN 18 H -0.03 0.13 0.16 -0.55 8.47 8.18 2bjeG1 GLN 18 HA 0.04 0.01 0.83 -0.75 4.36 4.49 2bjeG1 GLN 18 HB2 0.00 0.05 0.13 -0.04 2.15 2.30 2bjeG1 GLN 18 HB3 0.02 -0.03 0.10 -0.04 2.02 2.08 2bjeG1 GLN 18 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 2bjeG1 GLN 18 HG3 -0.02 0.30 0.02 -0.04 2.39 2.65 2bjeG1 GLN 18 HE21 0.01 0.38 0.07 -0.04 6.97 7.39 2bjeG1 GLN 18 HE22 -0.00 0.48 -0.10 -0.04 7.69 8.03 2bjeG1 GLY 19 H 0.05 0.07 0.13 -0.55 8.43 8.13 2bjeG1 GLY 19 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2bjeG1 GLY 19 HA3 0.02 0.23 0.28 -0.51 4.01 4.02 2bjeG1 VAL 20 H 0.06 -0.13 -0.42 -0.55 8.24 7.21 2bjeG1 VAL 20 HA 0.03 0.33 0.79 -0.75 4.13 4.52 2bjeG1 VAL 20 HB 0.02 0.02 -0.23 -0.04 2.12 1.89 2bjeG1 VAL 20 HG13 0.01 0.12 -0.29 -0.04 0.97 0.76 2bjeG1 VAL 20 HG23 0.05 -0.01 -0.41 -0.04 0.95 0.53 2bjeG1 GLY 21 H 0.07 -0.01 -0.08 -0.55 8.43 7.87 2bjeG1 GLY 21 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 2bjeG1 GLY 21 HA3 0.06 0.27 0.55 -0.51 4.01 4.37 2bjeG1 PHE 22 H 0.20 -0.03 -0.15 -0.55 8.34 7.81 2bjeG1 PHE 22 HA -0.00 0.21 0.06 -0.75 4.62 4.13 2bjeG1 PHE 22 HB2 -0.03 0.05 0.00 -0.04 3.15 3.13 2bjeG1 PHE 22 HB3 0.03 0.13 0.15 -0.04 3.06 3.33 2bjeG1 PHE 22 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.10 2bjeG1 PHE 22 HE2 0.02 0.11 -0.07 -0.04 7.38 7.39 2bjeG1 PHE 22 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 2bjeG1 ARG 23 H 0.20 0.02 -0.04 -0.55 8.46 8.08 2bjeG1 ARG 23 HA 0.13 0.15 0.14 -0.75 4.34 4.01 2bjeG1 ARG 23 HB2 0.12 -0.03 0.06 -0.04 1.90 2.00 2bjeG1 ARG 23 HB3 0.16 0.07 0.04 -0.04 1.80 2.03 2bjeG1 ARG 23 HG2 0.25 0.04 -0.18 -0.04 1.67 1.73 2bjeG1 ARG 23 HG3 0.23 -0.05 0.01 -0.04 1.67 1.81 2bjeG1 ARG 23 HD2 0.14 0.07 0.01 -0.04 3.22 3.40 2bjeG1 ARG 23 HD3 0.14 -0.00 -0.09 -0.04 3.22 3.22 2bjeG1 LYS 24 H 0.08 0.01 -0.36 -0.55 8.42 7.60 2bjeG1 LYS 24 HA 0.02 0.09 0.25 -0.75 4.32 3.93 2bjeG1 LYS 24 HB2 0.05 0.09 0.06 -0.04 1.87 2.03 2bjeG1 LYS 24 HB3 0.02 0.07 0.07 -0.04 1.79 1.90 2bjeG1 LYS 24 HG2 0.05 0.04 -0.09 -0.04 1.46 1.41 2bjeG1 LYS 24 HG3 0.06 -0.19 -0.01 -0.04 1.46 1.28 2bjeG1 LYS 24 HD2 0.03 0.06 -0.01 -0.04 1.69 1.74 2bjeG1 LYS 24 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 2bjeG1 LYS 24 HE2 0.04 0.00 -0.01 -0.04 2.99 2.97 2bjeG1 LYS 24 HE3 0.05 -0.14 -0.02 -0.04 2.99 2.85 2bjeG1 PHE 25 H 0.13 0.40 -0.24 -0.55 8.34 8.07 2bjeG1 PHE 25 HA -0.05 0.02 0.38 -0.75 4.62 4.20 2bjeG1 PHE 25 HB2 -0.04 0.01 0.10 -0.04 3.15 3.19 2bjeG1 PHE 25 HB3 -0.21 0.09 0.16 -0.04 3.06 3.06 2bjeG1 PHE 25 HD2 -0.21 0.00 -0.11 -0.04 7.28 6.92 2bjeG1 PHE 25 HE2 -0.10 0.08 -0.21 -0.04 7.38 7.11 2bjeG1 PHE 25 HZ -0.22 0.04 -0.11 -0.04 7.32 6.98 2bjeG1 VAL 26 H -0.11 0.52 -0.16 -0.55 8.24 7.94 2bjeG1 VAL 26 HA -0.30 0.05 0.31 -0.75 4.13 3.44 2bjeG1 VAL 26 HB -0.09 0.03 0.08 -0.04 2.12 2.10 2bjeG1 VAL 26 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.50 2bjeG1 VAL 26 HG23 -0.49 0.07 -0.03 -0.04 0.95 0.46 2bjeG1 GLN 27 H -0.13 0.59 -0.20 -0.55 8.47 8.19 2bjeG1 GLN 27 HA -0.64 -0.00 0.32 -0.75 4.36 3.28 2bjeG1 GLN 27 HB2 0.09 0.07 0.01 -0.04 2.15 2.28 2bjeG1 GLN 27 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2bjeG1 GLN 27 HG2 -0.00 -0.02 -0.20 -0.04 2.40 2.14 2bjeG1 GLN 27 HG3 0.26 0.02 -0.09 -0.04 2.39 2.55 2bjeG1 GLN 27 HE21 0.04 -0.11 0.03 -0.04 6.97 6.89 2bjeG1 GLN 27 HE22 0.14 0.56 0.04 -0.04 7.69 8.40 2bjeG1 ILE 28 H -0.19 0.75 0.01 -0.55 8.25 8.27 2bjeG1 ILE 28 HA -0.19 0.01 0.48 -0.75 4.18 3.73 2bjeG1 ILE 28 HB -0.44 0.07 0.07 -0.04 1.89 1.55 2bjeG1 ILE 28 HG12 -0.12 -0.10 0.11 -0.04 1.49 1.34 2bjeG1 ILE 28 HG13 -0.12 0.10 0.01 -0.04 1.21 1.16 2bjeG1 ILE 28 HG23 -0.22 -0.02 0.02 -0.04 0.93 0.67 2bjeG1 ILE 28 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.73 2bjeG1 HIS 29 H -0.37 0.47 -0.35 -0.55 8.41 7.62 2bjeG1 HIS 29 HA -0.24 0.03 0.27 -0.75 4.63 3.93 2bjeG1 HIS 29 HB2 -0.52 0.13 0.10 -0.04 3.26 2.93 2bjeG1 HIS 29 HB3 -0.32 -0.04 -0.02 -0.04 3.20 2.77 2bjeG1 HIS 29 HD2 -1.59 0.17 -0.00 -0.04 6.97 5.50 2bjeG1 HIS 29 HE1 -0.15 -0.02 -0.05 -0.04 7.75 7.49 2bjeG1 ALA 30 H -0.41 0.63 -0.10 -0.55 8.40 7.98 2bjeG1 ALA 30 HA -0.21 -0.01 0.39 -0.75 4.34 3.76 2bjeG1 ALA 30 HB3 -0.77 -0.00 0.01 -0.04 1.41 0.61 2bjeG1 ILE 31 H -0.22 0.62 -0.18 -0.55 8.25 7.93 2bjeG1 ILE 31 HA -0.02 0.03 0.20 -0.75 4.18 3.64 2bjeG1 ILE 31 HB -0.10 0.10 0.17 -0.04 1.89 2.02 2bjeG1 ILE 31 HG12 0.04 -0.09 0.08 -0.04 1.49 1.48 2bjeG1 ILE 31 HG13 -0.08 0.23 0.14 -0.04 1.21 1.46 2bjeG1 ILE 31 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2bjeG1 ILE 31 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 2bjeG1 ARG 32 H -0.14 0.43 -0.27 -0.55 8.46 7.92 2bjeG1 ARG 32 HA -0.06 0.02 0.40 -0.75 4.34 3.94 2bjeG1 ARG 32 HB2 -0.13 0.10 0.16 -0.04 1.90 1.99 2bjeG1 ARG 32 HB3 -0.06 -0.06 0.02 -0.04 1.80 1.66 2bjeG1 ARG 32 HG2 -0.08 -0.06 0.05 -0.04 1.67 1.54 2bjeG1 ARG 32 HG3 -0.12 -0.00 0.04 -0.04 1.67 1.54 2bjeG1 ARG 32 HD2 -0.16 -0.07 -0.02 -0.04 3.22 2.93 2bjeG1 ARG 32 HD3 -0.31 0.05 -0.10 -0.04 3.22 2.82 2bjeG1 LEU 33 H -0.07 0.43 -0.38 -0.55 8.37 7.80 2bjeG1 LEU 33 HA -0.01 0.05 0.56 -0.75 4.35 4.20 2bjeG1 LEU 33 HB2 -0.04 0.10 0.09 -0.04 1.64 1.74 2bjeG1 LEU 33 HB3 -0.01 -0.15 0.12 -0.04 1.64 1.56 2bjeG1 LEU 33 HG -0.03 0.08 -0.05 -0.04 1.64 1.59 2bjeG1 LEU 33 HD13 -0.06 0.00 -0.17 -0.04 0.93 0.67 2bjeG1 LEU 33 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2bjeG1 GLY 34 H -0.01 0.35 -0.38 -0.55 8.43 7.85 2bjeG1 GLY 34 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 2bjeG1 GLY 34 HA3 0.05 -0.03 0.55 -0.51 4.01 4.07 2bjeG1 ILE 35 H 0.02 0.62 -0.00 -0.55 8.25 8.33 2bjeG1 ILE 35 HA 0.10 0.20 0.76 -0.75 4.18 4.48 2bjeG1 ILE 35 HB -0.03 0.02 0.08 -0.04 1.89 1.93 2bjeG1 ILE 35 HG12 0.07 -0.04 -0.26 -0.04 1.49 1.22 2bjeG1 ILE 35 HG13 0.05 0.08 -0.44 -0.04 1.21 0.86 2bjeG1 ILE 35 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 2bjeG1 ILE 35 HD13 -0.00 -0.01 -0.34 -0.04 0.88 0.48 2bjeG1 LYS 36 H 0.17 0.45 0.31 -0.55 8.42 8.79 2bjeG1 LYS 36 HA 0.24 0.15 0.57 -0.75 4.32 4.53 2bjeG1 LYS 36 HB2 0.21 -0.06 0.03 -0.04 1.87 2.01 2bjeG1 LYS 36 HB3 0.21 -0.02 -0.12 -0.04 1.79 1.81 2bjeG1 LYS 36 HG2 0.13 -0.07 -0.29 -0.04 1.46 1.19 2bjeG1 LYS 36 HG3 0.13 0.01 -0.43 -0.04 1.46 1.14 2bjeG1 LYS 36 HD2 0.13 -0.03 -0.06 -0.04 1.69 1.69 2bjeG1 LYS 36 HD3 0.13 -0.02 -0.22 -0.04 1.68 1.53 2bjeG1 LYS 36 HE2 0.08 0.09 -0.18 -0.04 2.99 2.95 2bjeG1 LYS 36 HE3 0.08 -0.03 -0.12 -0.04 2.99 2.88 2bjeG1 GLY 37 H -0.24 0.74 0.37 -0.55 8.43 8.75 2bjeG1 GLY 37 HA2 -2.21 -0.10 0.26 -0.51 4.01 1.46 2bjeG1 GLY 37 HA3 -0.86 0.32 0.92 -0.51 4.01 3.88 2bjeG1 TYR 38 H -1.11 0.65 0.44 -0.55 8.29 7.72 2bjeG1 TYR 38 HA -1.14 0.23 0.58 -0.75 4.56 3.47 2bjeG1 TYR 38 HB2 0.08 0.03 -0.00 -0.04 3.06 3.12 2bjeG1 TYR 38 HB3 -0.21 0.02 -0.03 -0.04 2.98 2.72 2bjeG1 TYR 38 HD2 -0.23 0.00 -0.36 -0.04 7.15 6.52 2bjeG1 TYR 38 HE2 0.03 -0.00 -0.11 -0.04 6.85 6.72 2bjeG1 ALA 39 H 0.14 0.52 0.38 -0.55 8.40 8.90 2bjeG1 ALA 39 HA 0.15 0.33 1.09 -0.75 4.34 5.16 2bjeG1 ALA 39 HB3 0.31 -0.02 0.06 -0.04 1.41 1.71 2bjeG1 LYS 40 H 0.20 0.75 0.36 -0.55 8.42 9.18 2bjeG1 LYS 40 HA 0.22 0.08 0.82 -0.75 4.32 4.69 2bjeG1 LYS 40 HB2 0.29 -0.02 -0.16 -0.04 1.87 1.94 2bjeG1 LYS 40 HB3 0.22 -0.01 0.13 -0.04 1.79 2.08 2bjeG1 LYS 40 HG2 0.08 0.09 -0.31 -0.04 1.46 1.29 2bjeG1 LYS 40 HG3 0.09 -0.08 0.02 -0.04 1.46 1.44 2bjeG1 LYS 40 HD2 -0.19 -0.01 -0.07 -0.04 1.69 1.38 2bjeG1 LYS 40 HD3 0.11 -0.02 -0.08 -0.04 1.68 1.65 2bjeG1 LYS 40 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 2bjeG1 LYS 40 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 2bjeG1 ASN 41 H 0.12 0.57 0.23 -0.55 8.53 8.89 2bjeG1 ASN 41 HA 0.06 0.12 0.84 -0.75 4.76 5.03 2bjeG1 ASN 41 HB2 0.06 -0.04 0.14 -0.04 2.88 3.00 2bjeG1 ASN 41 HB3 0.04 0.10 -0.11 -0.04 2.79 2.78 2bjeG1 ASN 41 HD21 0.06 -0.17 0.09 -0.04 7.03 6.97 2bjeG1 ASN 41 HD22 0.05 0.03 0.04 -0.04 7.74 7.82 2bjeG1 LEU 42 H 0.02 0.66 0.22 -0.55 8.37 8.72 2bjeG1 LEU 42 HA 0.03 0.20 0.63 -0.75 4.35 4.45 2bjeG1 LEU 42 HB2 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2bjeG1 LEU 42 HB3 0.01 -0.03 0.05 -0.04 1.64 1.64 2bjeG1 LEU 42 HG 0.02 -0.00 -0.24 -0.04 1.64 1.38 2bjeG1 LEU 42 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2bjeG1 LEU 42 HD23 0.03 0.03 -0.17 -0.04 0.89 0.75 2bjeG1 PRO 43 HA 0.02 0.13 0.46 -0.51 4.44 4.53 2bjeG1 PRO 43 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 2bjeG1 PRO 43 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2bjeG1 PRO 43 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2bjeG1 PRO 43 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2bjeG1 PRO 43 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 2bjeG1 PRO 43 HD3 0.02 0.21 0.17 -0.04 3.65 4.00 2bjeG1 ASP 44 H 0.02 0.02 -0.35 -0.55 8.40 7.54 2bjeG1 ASP 44 HA 0.02 0.21 0.66 -0.75 4.63 4.77 2bjeG1 ASP 44 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 2bjeG1 ASP 44 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 2bjeG1 GLY 45 H 0.01 0.45 -0.27 -0.55 8.43 8.07 2bjeG1 GLY 45 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 2bjeG1 GLY 45 HA3 0.01 0.16 0.76 -0.51 4.01 4.42 2bjeG1 SER 46 H 0.00 -0.05 -0.24 -0.55 8.46 7.63 2bjeG1 SER 46 HA -0.09 0.22 0.67 -0.75 4.49 4.53 2bjeG1 SER 46 HB2 -0.31 0.22 0.12 -0.04 3.95 3.93 2bjeG1 SER 46 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 2bjeG1 VAL 47 H -0.20 0.57 0.33 -0.55 8.24 8.39 2bjeG1 VAL 47 HA 0.00 0.16 0.88 -0.75 4.13 4.42 2bjeG1 VAL 47 HB -0.18 -0.00 0.08 -0.04 2.12 1.97 2bjeG1 VAL 47 HG13 0.24 -0.00 -0.22 -0.04 0.97 0.95 2bjeG1 VAL 47 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 2bjeG1 GLU 48 H 0.07 0.54 0.30 -0.55 8.60 8.96 2bjeG1 GLU 48 HA 0.01 0.33 1.17 -0.75 4.29 5.05 2bjeG1 GLU 48 HB2 0.10 -0.05 0.15 -0.04 2.09 2.25 2bjeG1 GLU 48 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 2bjeG1 GLU 48 HG2 -0.00 0.07 0.06 -0.04 2.34 2.42 2bjeG1 GLU 48 HG3 -0.00 -0.08 -0.12 -0.04 2.34 2.10 2bjeG1 VAL 49 H 0.04 0.80 0.39 -0.55 8.24 8.92 2bjeG1 VAL 49 HA 0.00 0.28 1.14 -0.75 4.13 4.79 2bjeG1 VAL 49 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 2bjeG1 VAL 49 HG13 0.13 0.01 -0.23 -0.04 0.97 0.84 2bjeG1 VAL 49 HG23 0.21 -0.01 -0.13 -0.04 0.95 0.98 2bjeG1 VAL 50 H -0.51 0.71 0.32 -0.55 8.24 8.21 2bjeG1 VAL 50 HA -0.34 0.32 1.08 -0.75 4.13 4.44 2bjeG1 VAL 50 HB -1.23 -0.10 0.19 -0.04 2.12 0.94 2bjeG1 VAL 50 HG13 -0.27 -0.00 -0.04 -0.04 0.97 0.62 2bjeG1 VAL 50 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.58 2bjeG1 ALA 51 H -0.20 0.73 0.38 -0.55 8.40 8.76 2bjeG1 ALA 51 HA -0.05 0.32 0.97 -0.75 4.34 4.83 2bjeG1 ALA 51 HB3 0.07 -0.00 -0.12 -0.04 1.41 1.32 2bjeG1 GLU 52 H 0.11 0.74 0.40 -0.55 8.60 9.30 2bjeG1 GLU 52 HA 0.16 0.32 1.21 -0.75 4.29 5.22 2bjeG1 GLU 52 HB2 0.26 0.03 0.13 -0.04 2.09 2.47 2bjeG1 GLU 52 HB3 0.28 -0.01 0.09 -0.04 1.99 2.31 2bjeG1 GLU 52 HG2 0.09 0.14 0.16 -0.04 2.34 2.70 2bjeG1 GLU 52 HG3 0.17 0.00 -0.19 -0.04 2.34 2.28 2bjeG1 GLY 53 H 0.13 0.63 0.44 -0.55 8.43 9.09 2bjeG1 GLY 53 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 2bjeG1 GLY 53 HA3 0.07 0.18 0.71 -0.51 4.01 4.47 2bjeG1 TYR 54 H 0.16 0.21 0.21 -0.55 8.29 8.32 2bjeG1 TYR 54 HA -0.04 0.28 0.55 -0.75 4.56 4.59 2bjeG1 TYR 54 HB2 -0.02 -0.03 0.19 -0.04 3.06 3.16 2bjeG1 TYR 54 HB3 -0.03 -0.02 0.11 -0.04 2.98 2.99 2bjeG1 TYR 54 HD2 -0.04 0.11 -0.02 -0.04 7.15 7.15 2bjeG1 TYR 54 HE2 -0.05 0.03 -0.00 -0.04 6.85 6.79 2bjeG1 GLU 55 H 0.10 0.59 0.33 -0.55 8.60 9.07 2bjeG1 GLU 55 HA 0.04 0.03 0.14 -0.75 4.29 3.74 2bjeG1 GLU 55 HB2 -0.19 -0.04 0.04 -0.04 2.09 1.86 2bjeG1 GLU 55 HB3 -0.13 0.08 0.09 -0.04 1.99 1.98 2bjeG1 GLU 55 HG2 0.02 0.21 0.22 -0.04 2.34 2.74 2bjeG1 GLU 55 HG3 -0.02 -0.08 -0.04 -0.04 2.34 2.15 2bjeG1 GLU 56 H 0.06 0.10 -0.20 -0.55 8.60 8.02 2bjeG1 GLU 56 HA 0.02 0.11 0.66 -0.75 4.29 4.32 2bjeG1 GLU 56 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 2bjeG1 GLU 56 HB3 0.00 -0.02 0.05 -0.04 1.99 1.99 2bjeG1 GLU 56 HG2 -0.00 0.02 -0.24 -0.04 2.34 2.07 2bjeG1 GLU 56 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 2bjeG1 ALA 57 H 0.08 0.12 -0.09 -0.55 8.40 7.96 2bjeG1 ALA 57 HA 0.02 0.07 0.60 -0.75 4.34 4.27 2bjeG1 ALA 57 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2bjeG1 LEU 58 H 0.09 0.45 -0.33 -0.55 8.37 8.04 2bjeG1 LEU 58 HA 0.05 0.04 0.22 -0.75 4.35 3.91 2bjeG1 LEU 58 HB2 0.24 0.07 -0.09 -0.04 1.64 1.82 2bjeG1 LEU 58 HB3 0.19 -0.05 -0.17 -0.04 1.64 1.57 2bjeG1 LEU 58 HG 0.11 0.13 -0.36 -0.04 1.64 1.48 2bjeG1 LEU 58 HD13 0.21 0.00 -0.26 -0.04 0.93 0.83 2bjeG1 LEU 58 HD23 0.08 -0.02 -0.38 -0.04 0.89 0.53 2bjeG1 SER 59 H 0.09 0.55 -0.16 -0.55 8.46 8.40 2bjeG1 SER 59 HA 0.07 0.02 0.59 -0.75 4.49 4.41 2bjeG1 SER 59 HB2 0.03 0.13 0.11 -0.04 3.95 4.18 2bjeG1 SER 59 HB3 0.04 -0.04 -0.11 -0.04 3.93 3.77 2bjeG1 LYS 60 H 0.01 0.56 -0.10 -0.55 8.42 8.34 2bjeG1 LYS 60 HA -0.02 0.01 0.66 -0.75 4.32 4.21 2bjeG1 LYS 60 HB2 -0.02 0.12 0.07 -0.04 1.87 2.00 2bjeG1 LYS 60 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 2bjeG1 LYS 60 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 2bjeG1 LYS 60 HG3 0.00 0.36 0.15 -0.04 1.46 1.93 2bjeG1 LYS 60 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 2bjeG1 LYS 60 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 2bjeG1 LYS 60 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2bjeG1 LYS 60 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2bjeG1 LEU 61 H -0.02 0.63 -0.18 -0.55 8.37 8.25 2bjeG1 LEU 61 HA -0.11 0.03 0.40 -0.75 4.35 3.92 2bjeG1 LEU 61 HB2 -0.06 0.06 -0.01 -0.04 1.64 1.59 2bjeG1 LEU 61 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.60 2bjeG1 LEU 61 HG -0.10 -0.07 -0.27 -0.04 1.64 1.16 2bjeG1 LEU 61 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.59 2bjeG1 LEU 61 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 2bjeG1 LEU 62 H -0.05 0.67 -0.19 -0.55 8.37 8.25 2bjeG1 LEU 62 HA -0.11 -0.05 0.46 -0.75 4.35 3.90 2bjeG1 LEU 62 HB2 -0.20 0.04 0.10 -0.04 1.64 1.54 2bjeG1 LEU 62 HB3 -0.11 0.18 0.16 -0.04 1.64 1.83 2bjeG1 LEU 62 HG -0.26 0.01 -0.20 -0.04 1.64 1.15 2bjeG1 LEU 62 HD13 -0.50 -0.03 -0.05 -0.04 0.93 0.31 2bjeG1 LEU 62 HD23 -0.74 -0.01 -0.07 -0.04 0.89 0.03 2bjeG1 GLU 63 H -0.05 0.47 -0.33 -0.55 8.60 8.14 2bjeG1 GLU 63 HA -0.02 0.01 0.45 -0.75 4.29 3.98 2bjeG1 GLU 63 HB2 -0.04 0.19 0.12 -0.04 2.09 2.31 2bjeG1 GLU 63 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 2bjeG1 GLU 63 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 2bjeG1 GLU 63 HG3 -0.02 0.24 0.09 -0.04 2.34 2.61 2bjeG1 ARG 64 H -0.08 0.39 -0.23 -0.55 8.46 7.99 2bjeG1 ARG 64 HA 0.04 0.06 0.48 -0.75 4.34 4.15 2bjeG1 ARG 64 HB2 -0.17 0.17 0.10 -0.04 1.90 1.96 2bjeG1 ARG 64 HB3 -0.36 -0.07 -0.06 -0.04 1.80 1.27 2bjeG1 ARG 64 HG2 -0.21 0.19 0.06 -0.04 1.67 1.67 2bjeG1 ARG 64 HG3 -0.57 -0.05 -0.02 -0.04 1.67 1.00 2bjeG1 ARG 64 HD2 -0.54 -0.02 -0.03 -0.04 3.22 2.59 2bjeG1 ARG 64 HD3 -0.16 -0.01 -0.10 -0.04 3.22 2.91 2bjeG1 ILE 65 H 0.00 0.45 -0.26 -0.55 8.25 7.89 2bjeG1 ILE 65 HA 0.16 -0.03 0.22 -0.75 4.18 3.77 2bjeG1 ILE 65 HB 0.01 0.10 0.17 -0.04 1.89 2.13 2bjeG1 ILE 65 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.35 2bjeG1 ILE 65 HG13 -0.04 0.12 -0.06 -0.04 1.21 1.20 2bjeG1 ILE 65 HG23 0.21 -0.02 -0.19 -0.04 0.93 0.88 2bjeG1 ILE 65 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.67 2bjeG1 LYS 66 H 0.04 0.59 -0.15 -0.55 8.42 8.35 2bjeG1 LYS 66 HA 0.08 -0.05 0.24 -0.75 4.32 3.84 2bjeG1 LYS 66 HB2 0.03 0.10 -0.10 -0.04 1.87 1.86 2bjeG1 LYS 66 HB3 0.04 -0.05 -0.05 -0.04 1.79 1.69 2bjeG1 LYS 66 HG2 0.01 -0.12 -0.03 -0.04 1.46 1.28 2bjeG1 LYS 66 HG3 -0.02 0.40 0.01 -0.04 1.46 1.81 2bjeG1 LYS 66 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.50 2bjeG1 LYS 66 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2bjeG1 LYS 66 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 2bjeG1 LYS 66 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 2bjeG1 GLN 67 H 0.07 0.20 -0.61 -0.55 8.47 7.58 2bjeG1 GLN 67 HA 0.02 0.08 0.86 -0.75 4.36 4.56 2bjeG1 GLN 67 HB2 0.07 0.01 0.16 -0.04 2.15 2.34 2bjeG1 GLN 67 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 2bjeG1 GLN 67 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.30 2bjeG1 GLN 67 HG3 0.02 0.15 0.01 -0.04 2.39 2.53 2bjeG1 GLN 67 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.80 2bjeG1 GLN 67 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2bjeG1 GLY 68 H 0.05 0.68 0.07 -0.55 8.43 8.69 2bjeG1 GLY 68 HA2 -0.44 -0.09 0.29 -0.51 4.01 3.26 2bjeG1 GLY 68 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 2bjeG1 PRO 69 HA -0.30 0.13 0.57 -0.51 4.44 4.33 2bjeG1 PRO 69 HB2 -0.11 -0.04 0.06 -0.04 2.28 2.15 2bjeG1 PRO 69 HB3 -0.24 0.02 0.10 -0.04 2.02 1.87 2bjeG1 PRO 69 HG2 -0.10 -0.00 0.01 -0.04 2.03 1.89 2bjeG1 PRO 69 HG3 -0.17 0.00 -0.20 -0.04 2.03 1.62 2bjeG1 PRO 69 HD2 -0.12 0.10 0.20 -0.04 3.68 3.82 2bjeG1 PRO 69 HD3 -0.99 0.10 0.10 -0.04 3.65 2.82 2bjeG1 PRO 70 HA -0.04 0.22 0.38 -0.51 4.44 4.49 2bjeG1 PRO 70 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 2bjeG1 PRO 70 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2bjeG1 PRO 70 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 2bjeG1 PRO 70 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 2bjeG1 PRO 70 HD2 -0.02 0.03 0.17 -0.04 3.68 3.83 2bjeG1 PRO 70 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 2bjeG1 ALA 71 H -0.04 -0.02 -0.40 -0.55 8.40 7.39 2bjeG1 ALA 71 HA -0.01 0.12 0.68 -0.75 4.34 4.38 2bjeG1 ALA 71 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2bjeG1 ALA 72 H -0.04 0.44 -0.16 -0.55 8.40 8.09 2bjeG1 ALA 72 HA -0.01 0.07 0.53 -0.75 4.34 4.17 2bjeG1 ALA 72 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 2bjeG1 GLU 73 H -0.04 0.45 0.29 -0.55 8.60 8.76 2bjeG1 GLU 73 HA -0.02 0.29 0.31 -0.75 4.29 4.12 2bjeG1 GLU 73 HB2 -0.01 0.10 0.09 -0.04 2.09 2.22 2bjeG1 GLU 73 HB3 -0.02 -0.26 0.28 -0.04 1.99 1.94 2bjeG1 GLU 73 HG2 -0.01 -0.09 -0.37 -0.04 2.34 1.83 2bjeG1 GLU 73 HG3 -0.01 0.13 -0.16 -0.04 2.34 2.26 2bjeG1 VAL 74 H -0.01 0.34 -0.14 -0.55 8.24 7.88 2bjeG1 VAL 74 HA -0.05 0.04 0.34 -0.75 4.13 3.70 2bjeG1 VAL 74 HB 0.02 0.24 0.01 -0.04 2.12 2.35 2bjeG1 VAL 74 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.75 2bjeG1 VAL 74 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.68 2bjeG1 GLU 75 H 0.02 0.58 0.47 -0.55 8.60 9.13 2bjeG1 GLU 75 HA 0.01 0.15 0.78 -0.75 4.29 4.48 2bjeG1 GLU 75 HB2 0.04 -0.04 -0.07 -0.04 2.09 1.98 2bjeG1 GLU 75 HB3 0.01 -0.05 -0.03 -0.04 1.99 1.88 2bjeG1 GLU 75 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 2bjeG1 GLU 75 HG3 0.00 0.13 -0.02 -0.04 2.34 2.41 2bjeG1 LYS 76 H 0.09 0.32 0.23 -0.55 8.42 8.51 2bjeG1 LYS 76 HA 0.08 0.14 0.52 -0.75 4.32 4.30 2bjeG1 LYS 76 HB2 0.02 0.16 -0.15 -0.04 1.87 1.86 2bjeG1 LYS 76 HB3 0.11 -0.12 -0.04 -0.04 1.79 1.70 2bjeG1 LYS 76 HG2 0.18 -0.03 -0.25 -0.04 1.46 1.32 2bjeG1 LYS 76 HG3 0.07 0.04 0.05 -0.04 1.46 1.58 2bjeG1 LYS 76 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 2bjeG1 LYS 76 HD3 -0.16 -0.06 -0.08 -0.04 1.68 1.34 2bjeG1 LYS 76 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2bjeG1 LYS 76 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2bjeG1 VAL 77 H 0.13 0.28 0.11 -0.55 8.24 8.21 2bjeG1 VAL 77 HA 0.11 0.30 0.92 -0.75 4.13 4.70 2bjeG1 VAL 77 HB 0.13 -0.01 0.07 -0.04 2.12 2.27 2bjeG1 VAL 77 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 2bjeG1 VAL 77 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 2bjeG1 ASP 78 H 0.14 0.59 0.31 -0.55 8.40 8.88 2bjeG1 ASP 78 HA 0.09 0.21 0.96 -0.75 4.63 5.13 2bjeG1 ASP 78 HB2 0.17 -0.04 0.20 -0.04 2.71 3.00 2bjeG1 ASP 78 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 2bjeG1 TYR 79 H -0.23 0.29 0.21 -0.55 8.29 8.01 2bjeG1 TYR 79 HA -0.02 0.27 0.84 -0.75 4.56 4.90 2bjeG1 TYR 79 HB2 -0.15 0.04 0.07 -0.04 3.06 2.98 2bjeG1 TYR 79 HB3 -0.04 -0.04 -0.20 -0.04 2.98 2.66 2bjeG1 TYR 79 HD2 -0.25 -0.00 -0.29 -0.04 7.15 6.56 2bjeG1 TYR 79 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 2bjeG1 SER 80 H 0.03 0.59 0.43 -0.55 8.46 8.97 2bjeG1 SER 80 HA -0.16 0.12 0.71 -0.75 4.49 4.40 2bjeG1 SER 80 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2bjeG1 SER 80 HB3 -0.04 0.04 -0.27 -0.04 3.93 3.62 2bjeG1 PHE 81 H 0.18 0.15 0.23 -0.55 8.34 8.35 2bjeG1 PHE 81 HA 0.11 0.25 1.19 -0.75 4.62 5.42 2bjeG1 PHE 81 HB2 0.08 -0.04 0.12 -0.04 3.15 3.26 2bjeG1 PHE 81 HB3 0.08 0.07 0.10 -0.04 3.06 3.26 2bjeG1 PHE 81 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 2bjeG1 PHE 81 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.36 2bjeG1 PHE 81 HZ 0.10 0.02 -0.11 -0.04 7.32 7.28 2bjeG1 SER 82 H 0.22 0.83 0.43 -0.55 8.46 9.39 2bjeG1 SER 82 HA 0.16 0.13 0.50 -0.75 4.49 4.53 2bjeG1 SER 82 HB2 0.17 -0.17 0.23 -0.04 3.95 4.14 2bjeG1 SER 82 HB3 0.21 0.09 0.02 -0.04 3.93 4.21 2bjeG1 GLU 83 H 0.11 0.15 0.16 -0.55 8.60 8.47 2bjeG1 GLU 83 HA 0.10 0.11 0.57 -0.75 4.29 4.31 2bjeG1 GLU 83 HB2 0.06 0.01 -0.05 -0.04 2.09 2.06 2bjeG1 GLU 83 HB3 0.07 0.08 0.04 -0.04 1.99 2.14 2bjeG1 GLU 83 HG2 0.08 -0.07 0.13 -0.04 2.34 2.43 2bjeG1 GLU 83 HG3 0.05 0.04 0.03 -0.04 2.34 2.43 2bjeG1 TYR 84 H 0.18 0.23 0.15 -0.55 8.29 8.30 2bjeG1 TYR 84 HA -0.00 0.01 0.20 -0.75 4.56 4.02 2bjeG1 TYR 84 HB2 -0.03 0.01 -0.40 -0.04 3.06 2.61 2bjeG1 TYR 84 HB3 -0.03 0.07 -0.01 -0.04 2.98 2.97 2bjeG1 TYR 84 HD2 -0.04 0.10 -0.13 -0.04 7.15 7.04 2bjeG1 TYR 84 HE2 -0.04 0.08 -0.11 -0.04 6.85 6.74 2bjeG1 LYS 85 H -0.47 -0.01 0.19 -0.55 8.42 7.58 2bjeG1 LYS 85 HA -0.15 0.31 1.01 -0.75 4.32 4.74 2bjeG1 LYS 85 HB2 -0.27 -0.09 -0.03 -0.04 1.87 1.44 2bjeG1 LYS 85 HB3 -0.16 0.05 0.06 -0.04 1.79 1.69 2bjeG1 LYS 85 HG2 -0.05 0.10 -0.44 -0.04 1.46 1.02 2bjeG1 LYS 85 HG3 -0.08 0.04 -0.09 -0.04 1.46 1.29 2bjeG1 LYS 85 HD2 -0.08 -0.00 -0.03 -0.04 1.69 1.54 2bjeG1 LYS 85 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2bjeG1 LYS 85 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 2bjeG1 LYS 85 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 2bjeG1 GLY 86 H -1.29 -0.07 0.10 -0.55 8.43 6.62 2bjeG1 GLY 86 HA2 -0.60 0.02 0.23 -0.51 4.01 3.16 2bjeG1 GLY 86 HA3 -0.28 0.14 0.21 -0.51 4.01 3.57 2bjeG1 GLU 87 H -0.55 -0.05 -0.02 -0.55 8.60 7.43 2bjeG1 GLU 87 HA -0.27 0.18 0.07 -0.75 4.29 3.52 2bjeG1 GLU 87 HB2 -0.40 0.06 -0.12 -0.04 2.09 1.58 2bjeG1 GLU 87 HB3 -0.97 -0.09 -0.02 -0.04 1.99 0.87 2bjeG1 GLU 87 HG2 -0.88 -0.02 -0.23 -0.04 2.34 1.16 2bjeG1 GLU 87 HG3 -0.31 0.04 0.01 -0.04 2.34 2.03 2bjeG1 PHE 88 H -0.20 0.02 -0.10 -0.55 8.34 7.52 2bjeG1 PHE 88 HA 0.00 0.15 0.70 -0.75 4.62 4.72 2bjeG1 PHE 88 HB2 -0.01 -0.03 -0.06 -0.04 3.15 3.01 2bjeG1 PHE 88 HB3 -0.00 0.15 0.05 -0.04 3.06 3.22 2bjeG1 PHE 88 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 2bjeG1 PHE 88 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 2bjeG1 PHE 88 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 2bjeG1 GLU 89 H 0.15 0.11 0.20 -0.55 8.60 8.51 2bjeG1 GLU 89 HA 0.09 0.21 0.67 -0.75 4.29 4.51 2bjeG1 GLU 89 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 2bjeG1 GLU 89 HB3 0.05 0.01 0.10 -0.04 1.99 2.11 2bjeG1 GLU 89 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 2bjeG1 GLU 89 HG3 0.03 0.02 -0.17 -0.04 2.34 2.18 2bjeG1 ASP 90 H 0.13 0.08 0.06 -0.55 8.40 8.13 2bjeG1 ASP 90 HA 0.10 0.19 0.30 -0.75 4.63 4.47 2bjeG1 ASP 90 HB2 0.07 -0.03 0.19 -0.04 2.71 2.90 2bjeG1 ASP 90 HB3 0.06 0.13 -0.10 -0.04 2.70 2.75 2bjeG1 PHE 91 H 0.15 0.24 0.12 -0.55 8.34 8.29 2bjeG1 PHE 91 HA -0.04 0.36 1.09 -0.75 4.62 5.27 2bjeG1 PHE 91 HB2 -0.03 0.13 -0.06 -0.04 3.15 3.15 2bjeG1 PHE 91 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.12 2bjeG1 PHE 91 HD2 -0.05 -0.03 -0.44 -0.04 7.28 6.72 2bjeG1 PHE 91 HE2 -0.08 -0.01 -0.23 -0.04 7.38 7.02 2bjeG1 PHE 91 HZ -0.09 0.00 -0.33 -0.04 7.32 6.87 2bjeG1 GLU 92 H -0.29 0.57 0.39 -0.55 8.60 8.72 2bjeG1 GLU 92 HA -0.03 0.18 0.96 -0.75 4.29 4.65 2bjeG1 GLU 92 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 2bjeG1 GLU 92 HB3 -0.34 0.04 0.12 -0.04 1.99 1.78 2bjeG1 GLU 92 HG2 -0.05 0.03 -0.07 -0.04 2.34 2.21 2bjeG1 GLU 92 HG3 -0.01 -0.03 -0.19 -0.04 2.34 2.06 2bjeG1 THR 93 H -0.13 0.20 0.21 -0.55 8.28 8.01 2bjeG1 THR 93 HA 0.10 0.30 0.93 -0.75 4.39 4.97 2bjeG1 THR 93 HB 0.07 -0.00 0.10 -0.04 4.32 4.45 2bjeG1 THR 93 HG23 0.13 -0.01 -0.21 -0.04 1.22 1.09 2bjeG1 TYR 94 H 0.16 0.55 0.30 -0.55 8.29 8.75 2bjeG1 TYR 94 HA -0.03 0.23 0.62 -0.75 4.56 4.63 2bjeG1 TYR 94 HB2 -0.04 -0.00 -0.05 -0.04 3.06 2.92 2bjeG1 TYR 94 HB3 -0.08 0.05 0.04 -0.04 2.98 2.95 2bjeG1 TYR 94 HD2 -0.16 -0.00 -0.16 -0.04 7.15 6.79 2bjeG1 TYR 94 HE2 -0.18 0.01 -0.08 -0.04 6.85 6.56