============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 48.244 -24.330 9.278 -99.200 -91.000 PHE 18 1.000 39.488 -19.655 -0.410 -99.200 -91.000 TYR 27 0.840 41.265 -11.897 0.412 -99.200 -91.000 PHE 41 1.000 36.034 -21.093 13.646 -99.200 -91.000 HIS 45 0.900 31.932 -20.795 16.246 -99.200 -91.000 TRP 47 1.040 29.481 -17.939 21.262 -99.200 -91.000 TRP6 47 1.020 28.105 -19.525 22.341 -99.200 -91.000 TYR 62 0.840 10.908 -25.406 12.846 -99.200 -91.000 HIS 64 0.900 5.263 -26.268 9.029 -99.200 -91.000 HIS 78 0.900 6.775 -24.113 29.211 -99.200 -91.000 TYR 80 0.840 17.386 -26.215 28.936 -99.200 -91.000 HIS 89 0.900 7.374 -19.255 15.992 -99.200 -91.000 HIS 91 0.900 5.471 -19.749 4.650 -99.200 -91.000 HIS 95 0.900 6.294 -29.447 2.534 -99.200 -91.000 HIS 125 0.900 21.093 -26.545 6.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj3A1 MET 1 HA 0.02 -0.06 0.17 -0.75 4.52 3.89 2bj3A1 MET 1 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 2bj3A1 MET 1 HB3 0.02 -0.02 0.11 -0.04 2.03 2.09 2bj3A1 MET 1 HG2 0.02 -0.05 -0.21 -0.04 2.63 2.35 2bj3A1 MET 1 HG3 0.02 0.02 -0.12 -0.04 2.56 2.44 2bj3A1 MET 1 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 2bj3A1 GLU 2 H 0.02 0.13 0.04 -0.55 8.60 8.23 2bj3A1 GLU 2 HA 0.02 0.11 0.62 -0.75 4.29 4.29 2bj3A1 GLU 2 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 2bj3A1 GLU 2 HB3 0.02 0.02 0.02 -0.04 1.99 2.00 2bj3A1 GLU 2 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 2bj3A1 GLU 2 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2bj3A1 LEU 3 H 0.02 0.24 0.13 -0.55 8.37 8.22 2bj3A1 LEU 3 HA 0.04 0.06 0.54 -0.75 4.35 4.23 2bj3A1 LEU 3 HB2 0.02 -0.00 0.13 -0.04 1.64 1.75 2bj3A1 LEU 3 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.52 2bj3A1 LEU 3 HG 0.02 0.13 -0.05 -0.04 1.64 1.70 2bj3A1 LEU 3 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2bj3A1 LEU 3 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2bj3A1 ILE 4 H 0.07 0.18 0.17 -0.55 8.25 8.12 2bj3A1 ILE 4 HA 0.06 0.13 0.80 -0.75 4.18 4.42 2bj3A1 ILE 4 HB 0.10 -0.02 0.13 -0.04 1.89 2.06 2bj3A1 ILE 4 HG12 0.03 0.01 -0.10 -0.04 1.49 1.40 2bj3A1 ILE 4 HG13 0.04 0.11 -0.14 -0.04 1.21 1.18 2bj3A1 ILE 4 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 2bj3A1 ILE 4 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 2bj3A1 ARG 5 H 0.07 0.19 0.14 -0.55 8.46 8.31 2bj3A1 ARG 5 HA 0.03 0.11 0.79 -0.75 4.34 4.52 2bj3A1 ARG 5 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 2bj3A1 ARG 5 HB3 0.03 0.00 -0.00 -0.04 1.80 1.78 2bj3A1 ARG 5 HG2 -0.05 0.02 0.05 -0.04 1.67 1.65 2bj3A1 ARG 5 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.57 2bj3A1 ARG 5 HD2 0.00 0.01 -0.01 -0.04 3.22 3.17 2bj3A1 ARG 5 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2bj3A1 PHE 6 H -0.19 0.27 0.22 -0.55 8.34 8.10 2bj3A1 PHE 6 HA -0.01 0.11 0.54 -0.75 4.62 4.51 2bj3A1 PHE 6 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.21 2bj3A1 PHE 6 HB3 -0.01 0.08 -0.19 -0.04 3.06 2.90 2bj3A1 PHE 6 HD2 -0.02 0.11 -0.24 -0.04 7.28 7.10 2bj3A1 PHE 6 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 2bj3A1 PHE 6 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2bj3A1 SER 7 H 0.16 0.20 0.17 -0.55 8.46 8.44 2bj3A1 SER 7 HA -0.14 0.20 1.04 -0.75 4.49 4.83 2bj3A1 SER 7 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 2bj3A1 SER 7 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.83 2bj3A1 ILE 8 H -0.06 0.24 0.20 -0.55 8.25 8.08 2bj3A1 ILE 8 HA 0.04 0.19 0.81 -0.75 4.18 4.46 2bj3A1 ILE 8 HB -0.00 0.04 -0.03 -0.04 1.89 1.85 2bj3A1 ILE 8 HG12 -0.14 -0.03 -0.02 -0.04 1.49 1.26 2bj3A1 ILE 8 HG13 -0.08 -0.03 -0.15 -0.04 1.21 0.92 2bj3A1 ILE 8 HG23 0.14 0.01 -0.29 -0.04 0.93 0.74 2bj3A1 ILE 8 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 2bj3A1 SER 9 H -0.01 0.22 0.12 -0.55 8.46 8.25 2bj3A1 SER 9 HA -0.03 0.16 0.97 -0.75 4.49 4.85 2bj3A1 SER 9 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2bj3A1 SER 9 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 2bj3A1 ILE 10 H -0.04 0.25 0.11 -0.55 8.25 8.02 2bj3A1 ILE 10 HA -0.05 0.25 0.91 -0.75 4.18 4.54 2bj3A1 ILE 10 HB -0.07 -0.03 0.01 -0.04 1.89 1.75 2bj3A1 ILE 10 HG12 -0.08 -0.09 -0.48 -0.04 1.49 0.79 2bj3A1 ILE 10 HG13 -0.15 0.00 -0.13 -0.04 1.21 0.89 2bj3A1 ILE 10 HG23 -0.10 0.03 -0.11 -0.04 0.93 0.70 2bj3A1 ILE 10 HD13 -0.09 0.08 -0.08 -0.04 0.88 0.76 2bj3A1 PRO 11 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2bj3A1 PRO 11 HB2 -0.01 -0.11 0.06 -0.04 2.28 2.18 2bj3A1 PRO 11 HB3 -0.01 0.12 0.14 -0.04 2.02 2.22 2bj3A1 PRO 11 HG2 -0.03 -0.07 0.13 -0.04 2.03 2.02 2bj3A1 PRO 11 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 2bj3A1 PRO 11 HD2 -0.04 0.14 0.25 -0.04 3.68 3.98 2bj3A1 PRO 11 HD3 -0.03 0.20 0.15 -0.04 3.65 3.93 2bj3A1 SER 12 H -0.01 0.18 0.21 -0.55 8.46 8.30 2bj3A1 SER 12 HA -0.00 0.12 0.38 -0.75 4.49 4.24 2bj3A1 SER 12 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 2bj3A1 SER 12 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2bj3A1 LYS 13 H 0.00 0.11 -0.13 -0.55 8.42 7.84 2bj3A1 LYS 13 HA 0.01 0.10 0.42 -0.75 4.32 4.10 2bj3A1 LYS 13 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2bj3A1 LYS 13 HB3 0.01 -0.04 0.08 -0.04 1.79 1.79 2bj3A1 LYS 13 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 2bj3A1 LYS 13 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2bj3A1 LYS 13 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2bj3A1 LYS 13 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2bj3A1 LYS 13 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 2bj3A1 LYS 13 HE3 0.01 0.00 -0.15 -0.04 2.99 2.81 2bj3A1 LEU 14 H 0.00 0.12 -0.15 -0.55 8.37 7.80 2bj3A1 LEU 14 HA 0.03 0.06 0.38 -0.75 4.35 4.07 2bj3A1 LEU 14 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 2bj3A1 LEU 14 HB3 -0.03 0.09 0.04 -0.04 1.64 1.71 2bj3A1 LEU 14 HG -0.03 -0.01 -0.05 -0.04 1.64 1.52 2bj3A1 LEU 14 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 2bj3A1 LEU 14 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 2bj3A1 LEU 15 H 0.00 0.52 -0.21 -0.55 8.37 8.14 2bj3A1 LEU 15 HA 0.07 0.00 0.32 -0.75 4.35 3.98 2bj3A1 LEU 15 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.56 2bj3A1 LEU 15 HB3 0.01 0.08 0.02 -0.04 1.64 1.72 2bj3A1 LEU 15 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 2bj3A1 LEU 15 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2bj3A1 LEU 15 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2bj3A1 GLU 16 H 0.03 0.61 -0.17 -0.55 8.60 8.53 2bj3A1 GLU 16 HA 0.04 0.01 0.46 -0.75 4.29 4.05 2bj3A1 GLU 16 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 2bj3A1 GLU 16 HB3 0.03 0.10 0.25 -0.04 1.99 2.33 2bj3A1 GLU 16 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 2bj3A1 GLU 16 HG3 0.02 0.00 -0.17 -0.04 2.34 2.15 2bj3A1 LYS 17 H 0.05 0.55 -0.01 -0.55 8.42 8.46 2bj3A1 LYS 17 HA 0.03 0.02 0.45 -0.75 4.32 4.06 2bj3A1 LYS 17 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 2bj3A1 LYS 17 HB3 0.06 0.09 0.11 -0.04 1.79 2.01 2bj3A1 LYS 17 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.39 2bj3A1 LYS 17 HG3 0.02 -0.03 0.08 -0.04 1.46 1.50 2bj3A1 LYS 17 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 2bj3A1 LYS 17 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 2bj3A1 LYS 17 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2bj3A1 LYS 17 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2bj3A1 PHE 18 H 0.19 0.57 -0.18 -0.55 8.34 8.37 2bj3A1 PHE 18 HA -0.00 0.01 0.40 -0.75 4.62 4.27 2bj3A1 PHE 18 HB2 -0.02 0.08 0.06 -0.04 3.15 3.24 2bj3A1 PHE 18 HB3 -0.02 0.07 0.13 -0.04 3.06 3.20 2bj3A1 PHE 18 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 2bj3A1 PHE 18 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 2bj3A1 PHE 18 HZ -0.14 -0.02 -0.15 -0.04 7.32 6.97 2bj3A1 ASP 19 H 0.13 0.67 -0.13 -0.55 8.40 8.52 2bj3A1 ASP 19 HA -0.07 -0.06 0.38 -0.75 4.63 4.13 2bj3A1 ASP 19 HB2 0.04 0.18 0.20 -0.04 2.71 3.09 2bj3A1 ASP 19 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 2bj3A1 GLN 20 H -0.00 0.46 -0.19 -0.55 8.47 8.19 2bj3A1 GLN 20 HA -0.02 0.02 0.42 -0.75 4.36 4.03 2bj3A1 GLN 20 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2bj3A1 GLN 20 HB3 -0.00 0.11 0.19 -0.04 2.02 2.27 2bj3A1 GLN 20 HG2 -0.01 -0.01 -0.12 -0.04 2.40 2.23 2bj3A1 GLN 20 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2bj3A1 GLN 20 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2bj3A1 GLN 20 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2bj3A1 ILE 21 H -0.06 0.61 -0.07 -0.55 8.25 8.18 2bj3A1 ILE 21 HA -0.04 0.01 0.43 -0.75 4.18 3.83 2bj3A1 ILE 21 HB -0.15 0.08 0.16 -0.04 1.89 1.95 2bj3A1 ILE 21 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2bj3A1 ILE 21 HG13 -0.01 0.19 0.12 -0.04 1.21 1.47 2bj3A1 ILE 21 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2bj3A1 ILE 21 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 2bj3A1 ILE 22 H -0.28 0.68 -0.04 -0.55 8.25 8.06 2bj3A1 ILE 22 HA 0.02 -0.03 0.35 -0.75 4.18 3.77 2bj3A1 ILE 22 HB -0.35 0.16 0.10 -0.04 1.89 1.76 2bj3A1 ILE 22 HG12 -0.77 -0.09 -0.06 -0.04 1.49 0.53 2bj3A1 ILE 22 HG13 -0.52 -0.07 0.01 -0.04 1.21 0.59 2bj3A1 ILE 22 HG23 -0.04 -0.03 -0.34 -0.04 0.93 0.47 2bj3A1 ILE 22 HD13 -1.10 0.05 -0.01 -0.04 0.88 -0.22 2bj3A1 GLU 23 H -0.06 0.47 -0.36 -0.55 8.60 8.11 2bj3A1 GLU 23 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2bj3A1 GLU 23 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2bj3A1 GLU 23 HB3 -0.02 0.17 0.19 -0.04 1.99 2.29 2bj3A1 GLU 23 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 2bj3A1 GLU 23 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2bj3A1 GLU 24 H -0.02 0.41 -0.04 -0.55 8.60 8.40 2bj3A1 GLU 24 HA -0.02 0.01 0.40 -0.75 4.29 3.93 2bj3A1 GLU 24 HB2 -0.02 0.04 0.23 -0.04 2.09 2.30 2bj3A1 GLU 24 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2bj3A1 GLU 24 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.28 2bj3A1 GLU 24 HG3 -0.02 0.42 0.22 -0.04 2.34 2.92 2bj3A1 ILE 25 H -0.02 0.57 0.02 -0.55 8.25 8.28 2bj3A1 ILE 25 HA -0.05 -0.03 0.31 -0.75 4.18 3.64 2bj3A1 ILE 25 HB 0.03 0.02 0.04 -0.04 1.89 1.94 2bj3A1 ILE 25 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 2bj3A1 ILE 25 HG13 -0.00 0.20 0.07 -0.04 1.21 1.44 2bj3A1 ILE 25 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.60 2bj3A1 ILE 25 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.81 2bj3A1 GLY 26 H -0.03 0.29 -0.74 -0.55 8.43 7.41 2bj3A1 GLY 26 HA2 -0.05 0.08 0.31 -0.51 4.01 3.84 2bj3A1 GLY 26 HA3 -0.10 0.08 0.87 -0.51 4.01 4.35 2bj3A1 TYR 27 H 0.06 0.52 0.12 -0.55 8.29 8.44 2bj3A1 TYR 27 HA -0.02 0.06 0.56 -0.75 4.56 4.40 2bj3A1 TYR 27 HB2 -0.08 0.18 0.05 -0.04 3.06 3.16 2bj3A1 TYR 27 HB3 -0.04 -0.15 -0.02 -0.04 2.98 2.73 2bj3A1 TYR 27 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 2bj3A1 TYR 27 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.74 2bj3A1 GLU 28 H 0.18 0.02 0.18 -0.55 8.60 8.43 2bj3A1 GLU 28 HA 0.04 0.25 0.69 -0.75 4.29 4.52 2bj3A1 GLU 28 HB2 0.06 -0.12 0.14 -0.04 2.09 2.14 2bj3A1 GLU 28 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2bj3A1 GLU 28 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2bj3A1 GLU 28 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 2bj3A1 ASN 29 H 0.07 0.10 0.13 -0.55 8.53 8.28 2bj3A1 ASN 29 HA 0.01 0.25 0.54 -0.75 4.76 4.80 2bj3A1 ASN 29 HB2 0.00 -0.11 0.15 -0.04 2.88 2.88 2bj3A1 ASN 29 HB3 0.01 0.25 -0.11 -0.04 2.79 2.90 2bj3A1 ASN 29 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 2bj3A1 ASN 29 HD22 0.02 0.15 -0.17 -0.04 7.74 7.70 2bj3A1 ARG 30 H 0.01 0.24 0.14 -0.55 8.46 8.30 2bj3A1 ARG 30 HA 0.06 0.12 0.41 -0.75 4.34 4.17 2bj3A1 ARG 30 HB2 0.01 -0.00 0.12 -0.04 1.90 1.98 2bj3A1 ARG 30 HB3 0.06 0.04 -0.01 -0.04 1.80 1.85 2bj3A1 ARG 30 HG2 0.22 0.04 0.00 -0.04 1.67 1.89 2bj3A1 ARG 30 HG3 0.06 -0.01 0.05 -0.04 1.67 1.73 2bj3A1 ARG 30 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 2bj3A1 ARG 30 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2bj3A1 SER 31 H -0.02 0.12 -0.08 -0.55 8.46 7.93 2bj3A1 SER 31 HA -0.05 0.11 0.38 -0.75 4.49 4.18 2bj3A1 SER 31 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2bj3A1 SER 31 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 2bj3A1 GLU 32 H -0.01 0.06 -0.27 -0.55 8.60 7.83 2bj3A1 GLU 32 HA 0.03 0.10 0.35 -0.75 4.29 4.02 2bj3A1 GLU 32 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 2bj3A1 GLU 32 HB3 0.07 0.03 0.14 -0.04 1.99 2.18 2bj3A1 GLU 32 HG2 0.17 0.01 0.05 -0.04 2.34 2.53 2bj3A1 GLU 32 HG3 0.29 0.05 -0.10 -0.04 2.34 2.54 2bj3A1 ALA 33 H -0.24 0.32 -0.14 -0.55 8.40 7.78 2bj3A1 ALA 33 HA -0.85 0.07 0.46 -0.75 4.34 3.27 2bj3A1 ALA 33 HB3 -0.64 0.02 0.08 -0.04 1.41 0.83 2bj3A1 ILE 34 H -0.02 0.78 -0.03 -0.55 8.25 8.42 2bj3A1 ILE 34 HA 0.02 0.01 0.47 -0.75 4.18 3.92 2bj3A1 ILE 34 HB -0.03 0.06 0.13 -0.04 1.89 2.00 2bj3A1 ILE 34 HG12 -0.17 -0.02 0.00 -0.04 1.49 1.26 2bj3A1 ILE 34 HG13 0.07 0.04 0.05 -0.04 1.21 1.32 2bj3A1 ILE 34 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2bj3A1 ILE 34 HD13 -0.13 -0.03 -0.09 -0.04 0.88 0.58 2bj3A1 ARG 35 H -0.00 0.63 -0.18 -0.55 8.46 8.35 2bj3A1 ARG 35 HA 0.05 0.01 0.41 -0.75 4.34 4.05 2bj3A1 ARG 35 HB2 0.04 0.17 0.19 -0.04 1.90 2.25 2bj3A1 ARG 35 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 2bj3A1 ARG 35 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 2bj3A1 ARG 35 HG3 0.02 0.36 0.08 -0.04 1.67 2.08 2bj3A1 ARG 35 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.12 2bj3A1 ARG 35 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 2bj3A1 ASP 36 H 0.03 0.44 -0.15 -0.55 8.40 8.18 2bj3A1 ASP 36 HA 0.08 0.01 0.43 -0.75 4.63 4.39 2bj3A1 ASP 36 HB2 0.08 0.17 0.19 -0.04 2.71 3.11 2bj3A1 ASP 36 HB3 0.14 -0.04 0.02 -0.04 2.70 2.78 2bj3A1 LEU 37 H 0.05 0.45 -0.19 -0.55 8.37 8.13 2bj3A1 LEU 37 HA 0.09 0.02 0.47 -0.75 4.35 4.17 2bj3A1 LEU 37 HB2 0.03 0.12 0.18 -0.04 1.64 1.93 2bj3A1 LEU 37 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2bj3A1 LEU 37 HG 0.11 0.15 0.03 -0.04 1.64 1.89 2bj3A1 LEU 37 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.92 2bj3A1 LEU 37 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 2bj3A1 ILE 38 H 0.06 0.64 -0.11 -0.55 8.25 8.30 2bj3A1 ILE 38 HA 0.14 0.00 0.51 -0.75 4.18 4.08 2bj3A1 ILE 38 HB 0.08 0.13 0.20 -0.04 1.89 2.26 2bj3A1 ILE 38 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2bj3A1 ILE 38 HG13 0.02 0.06 0.04 -0.04 1.21 1.28 2bj3A1 ILE 38 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 2bj3A1 ILE 38 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 2bj3A1 ARG 39 H 0.09 0.53 -0.13 -0.55 8.46 8.40 2bj3A1 ARG 39 HA 0.09 0.02 0.43 -0.75 4.34 4.13 2bj3A1 ARG 39 HB2 0.08 0.12 0.19 -0.04 1.90 2.24 2bj3A1 ARG 39 HB3 0.06 -0.04 0.01 -0.04 1.80 1.79 2bj3A1 ARG 39 HG2 0.06 -0.05 0.02 -0.04 1.67 1.67 2bj3A1 ARG 39 HG3 0.07 0.23 -0.01 -0.04 1.67 1.92 2bj3A1 ARG 39 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 2bj3A1 ARG 39 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 2bj3A1 ASP 40 H 0.11 0.52 -0.04 -0.55 8.40 8.44 2bj3A1 ASP 40 HA 0.07 0.04 0.50 -0.75 4.63 4.48 2bj3A1 ASP 40 HB2 0.08 -0.00 0.12 -0.04 2.71 2.87 2bj3A1 ASP 40 HB3 0.11 0.10 0.16 -0.04 2.70 3.02 2bj3A1 PHE 41 H 0.26 0.42 -0.29 -0.55 8.34 8.17 2bj3A1 PHE 41 HA 0.12 0.01 0.43 -0.75 4.62 4.43 2bj3A1 PHE 41 HB2 0.08 0.03 0.13 -0.04 3.15 3.35 2bj3A1 PHE 41 HB3 0.07 0.13 0.20 -0.04 3.06 3.42 2bj3A1 PHE 41 HD2 0.12 0.03 -0.01 -0.04 7.28 7.37 2bj3A1 PHE 41 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.22 2bj3A1 PHE 41 HZ -0.20 -0.01 -0.03 -0.04 7.32 7.04 2bj3A1 ILE 42 H 0.14 0.48 -0.17 -0.55 8.25 8.15 2bj3A1 ILE 42 HA -0.18 0.01 0.39 -0.75 4.18 3.65 2bj3A1 ILE 42 HB 0.05 0.14 0.18 -0.04 1.89 2.21 2bj3A1 ILE 42 HG12 0.07 -0.06 0.04 -0.04 1.49 1.49 2bj3A1 ILE 42 HG13 0.19 0.17 0.13 -0.04 1.21 1.65 2bj3A1 ILE 42 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2bj3A1 ILE 42 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 2bj3A1 ILE 43 H 0.02 0.41 -0.16 -0.55 8.25 7.97 2bj3A1 ILE 43 HA 0.01 0.00 0.47 -0.75 4.18 3.91 2bj3A1 ILE 43 HB 0.03 0.13 0.22 -0.04 1.89 2.22 2bj3A1 ILE 43 HG12 0.02 -0.04 0.08 -0.04 1.49 1.51 2bj3A1 ILE 43 HG13 0.03 0.04 0.11 -0.04 1.21 1.34 2bj3A1 ILE 43 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.81 2bj3A1 ILE 43 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.85 2bj3A1 ARG 44 H -0.04 0.46 -0.16 -0.55 8.46 8.17 2bj3A1 ARG 44 HA -0.03 0.06 0.57 -0.75 4.34 4.18 2bj3A1 ARG 44 HB2 -0.13 0.09 0.17 -0.04 1.90 1.99 2bj3A1 ARG 44 HB3 -0.23 -0.03 0.12 -0.04 1.80 1.62 2bj3A1 ARG 44 HG2 -0.03 -0.04 0.09 -0.04 1.67 1.64 2bj3A1 ARG 44 HG3 0.00 0.13 0.10 -0.04 1.67 1.86 2bj3A1 ARG 44 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 2bj3A1 ARG 44 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2bj3A1 HIS 45 H -0.14 0.36 -0.26 -0.55 8.41 7.82 2bj3A1 HIS 45 HA 0.01 0.18 0.97 -0.75 4.63 5.04 2bj3A1 HIS 45 HB2 -0.58 0.11 0.06 -0.04 3.26 2.81 2bj3A1 HIS 45 HB3 -0.36 -0.08 0.10 -0.04 3.20 2.82 2bj3A1 HIS 45 HD2 -0.96 0.10 0.02 -0.04 6.97 6.09 2bj3A1 HIS 45 HE1 0.13 -0.03 -0.01 -0.04 7.75 7.79 2bj3A1 GLU 46 H 0.01 0.42 -0.05 -0.55 8.60 8.43 2bj3A1 GLU 46 HA -0.07 0.00 0.45 -0.75 4.29 3.91 2bj3A1 GLU 46 HB2 0.05 0.12 0.22 -0.04 2.09 2.44 2bj3A1 GLU 46 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2bj3A1 GLU 46 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.27 2bj3A1 GLU 46 HG3 -0.02 0.30 0.04 -0.04 2.34 2.62 2bj3A1 TRP 47 H 0.32 0.23 -0.24 -0.55 7.97 7.73 2bj3A1 TRP 47 HA -0.02 0.02 0.21 -0.75 4.62 4.07 2bj3A1 TRP 47 HB2 -0.02 -0.06 -0.14 -0.04 3.23 2.96 2bj3A1 TRP 47 HB3 -0.04 0.06 -0.14 -0.04 3.23 3.07 2bj3A1 TRP 47 HD1 -0.09 0.14 -0.17 -0.04 7.22 7.07 2bj3A1 TRP 47 HE1 -0.10 0.11 0.03 -0.04 10.20 10.20 2bj3A1 TRP 47 HE3 -0.02 -0.06 -0.26 -0.04 7.59 7.22 2bj3A1 TRP 47 HZ2 0.02 -0.00 -0.12 -0.04 7.44 7.30 2bj3A1 TRP 47 HZ3 -0.02 0.02 -0.10 -0.04 7.13 6.99 2bj3A1 TRP 47 HH2 -0.01 -0.03 -0.21 -0.04 7.19 6.91 2bj3A1 GLU 48 H -0.74 0.48 -0.78 -0.55 8.60 7.02 2bj3A1 GLU 48 HA -0.79 0.05 0.54 -0.75 4.29 3.33 2bj3A1 GLU 48 HB2 -0.69 0.26 0.07 -0.04 2.09 1.70 2bj3A1 GLU 48 HB3 -0.50 -0.07 0.03 -0.04 1.99 1.41 2bj3A1 GLU 48 HG2 -1.26 -0.03 -0.04 -0.04 2.34 0.97 2bj3A1 GLU 48 HG3 -2.98 -0.04 -0.14 -0.04 2.34 -0.86 2bj3A1 VAL 49 H -0.20 0.91 0.04 -0.55 8.24 8.44 2bj3A1 VAL 49 HA -0.12 0.01 0.67 -0.75 4.13 3.93 2bj3A1 VAL 49 HB -0.06 0.07 0.24 -0.04 2.12 2.32 2bj3A1 VAL 49 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.79 2bj3A1 VAL 49 HG23 -0.11 0.01 0.07 -0.04 0.95 0.88 2bj3A1 GLY 50 H -0.07 0.20 0.20 -0.55 8.43 8.20 2bj3A1 GLY 50 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 2bj3A1 GLY 50 HA3 -0.02 0.12 0.80 -0.51 4.01 4.40 2bj3A1 ASN 51 H 0.00 0.12 0.08 -0.55 8.53 8.19 2bj3A1 ASN 51 HA 0.02 0.10 0.55 -0.75 4.76 4.68 2bj3A1 ASN 51 HB2 -0.00 0.16 -0.18 -0.04 2.88 2.82 2bj3A1 ASN 51 HB3 0.01 0.01 0.06 -0.04 2.79 2.82 2bj3A1 ASN 51 HD21 0.02 -0.03 0.06 -0.04 7.03 7.03 2bj3A1 ASN 51 HD22 0.01 0.05 0.05 -0.04 7.74 7.82 2bj3A1 GLU 52 H 0.04 0.22 0.07 -0.55 8.60 8.39 2bj3A1 GLU 52 HA 0.03 0.14 0.67 -0.75 4.29 4.38 2bj3A1 GLU 52 HB2 0.03 0.01 0.23 -0.04 2.09 2.32 2bj3A1 GLU 52 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 2bj3A1 GLU 52 HG2 0.06 -0.02 0.05 -0.04 2.34 2.38 2bj3A1 GLU 52 HG3 0.07 0.09 -0.15 -0.04 2.34 2.31 2bj3A1 GLU 53 H 0.03 0.16 0.20 -0.55 8.60 8.45 2bj3A1 GLU 53 HA 0.04 0.11 0.54 -0.75 4.29 4.23 2bj3A1 GLU 53 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2bj3A1 GLU 53 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2bj3A1 GLU 53 HG2 0.00 0.04 -0.22 -0.04 2.34 2.13 2bj3A1 GLU 53 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 2bj3A1 VAL 54 H 0.03 0.76 0.41 -0.55 8.24 8.89 2bj3A1 VAL 54 HA -0.00 0.20 1.01 -0.75 4.13 4.59 2bj3A1 VAL 54 HB -0.13 -0.02 -0.05 -0.04 2.12 1.88 2bj3A1 VAL 54 HG13 0.23 -0.01 -0.41 -0.04 0.97 0.74 2bj3A1 VAL 54 HG23 0.06 0.00 -0.15 -0.04 0.95 0.83 2bj3A1 ALA 55 H -0.11 0.63 0.41 -0.55 8.40 8.79 2bj3A1 ALA 55 HA -0.10 0.28 0.94 -0.75 4.34 4.71 2bj3A1 ALA 55 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2bj3A1 GLY 56 H -0.11 0.54 0.43 -0.55 8.43 8.73 2bj3A1 GLY 56 HA2 -0.12 -0.02 0.43 -0.51 4.01 3.78 2bj3A1 GLY 56 HA3 -0.22 0.27 0.91 -0.51 4.01 4.47 2bj3A1 THR 57 H -0.17 0.67 0.44 -0.55 8.28 8.67 2bj3A1 THR 57 HA -0.09 0.38 1.34 -0.75 4.39 5.26 2bj3A1 THR 57 HB -0.05 -0.03 -0.11 -0.04 4.32 4.08 2bj3A1 THR 57 HG23 -0.06 -0.02 -0.24 -0.04 1.22 0.86 2bj3A1 ILE 58 H -0.05 0.58 0.38 -0.55 8.25 8.60 2bj3A1 ILE 58 HA -0.04 0.23 0.96 -0.75 4.18 4.59 2bj3A1 ILE 58 HB -0.02 -0.06 0.19 -0.04 1.89 1.96 2bj3A1 ILE 58 HG12 -0.05 0.02 -0.14 -0.04 1.49 1.29 2bj3A1 ILE 58 HG13 -0.08 -0.03 -0.22 -0.04 1.21 0.84 2bj3A1 ILE 58 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 2bj3A1 ILE 58 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 2bj3A1 THR 59 H 0.01 0.87 0.38 -0.55 8.28 8.99 2bj3A1 THR 59 HA 0.02 0.26 1.30 -0.75 4.39 5.22 2bj3A1 THR 59 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 2bj3A1 THR 59 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.96 2bj3A1 ILE 60 H 0.08 0.75 0.42 -0.55 8.25 8.96 2bj3A1 ILE 60 HA 0.11 0.29 1.22 -0.75 4.18 5.05 2bj3A1 ILE 60 HB 0.17 0.06 0.06 -0.04 1.89 2.14 2bj3A1 ILE 60 HG12 0.12 0.06 0.04 -0.04 1.49 1.67 2bj3A1 ILE 60 HG13 0.32 -0.14 -0.06 -0.04 1.21 1.29 2bj3A1 ILE 60 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2bj3A1 ILE 60 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 2bj3A1 VAL 61 H 0.16 0.53 0.33 -0.55 8.24 8.71 2bj3A1 VAL 61 HA 0.03 0.29 1.10 -0.75 4.13 4.79 2bj3A1 VAL 61 HB 0.18 -0.09 0.19 -0.04 2.12 2.36 2bj3A1 VAL 61 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 2bj3A1 VAL 61 HG23 0.06 0.01 -0.15 -0.04 0.95 0.82 2bj3A1 TYR 62 H -0.26 0.68 0.43 -0.55 8.29 8.59 2bj3A1 TYR 62 HA 0.02 0.09 0.97 -0.75 4.56 4.89 2bj3A1 TYR 62 HB2 0.04 0.18 -0.08 -0.04 3.06 3.17 2bj3A1 TYR 62 HB3 0.04 -0.01 -0.20 -0.04 2.98 2.78 2bj3A1 TYR 62 HD2 0.08 -0.01 -0.46 -0.04 7.15 6.72 2bj3A1 TYR 62 HE2 0.12 -0.02 -0.15 -0.04 6.85 6.75 2bj3A1 ASN 63 H 0.16 0.56 0.29 -0.55 8.53 8.99 2bj3A1 ASN 63 HA -0.06 0.34 0.82 -0.75 4.76 5.11 2bj3A1 ASN 63 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 2bj3A1 ASN 63 HB3 0.02 0.04 0.29 -0.04 2.79 3.09 2bj3A1 ASN 63 HD21 -0.11 0.03 0.02 -0.04 7.03 6.92 2bj3A1 ASN 63 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.55 2bj3A1 HIS 64 H -0.11 0.51 0.22 -0.55 8.41 8.48 2bj3A1 HIS 64 HA 0.26 0.05 0.40 -0.75 4.63 4.59 2bj3A1 HIS 64 HB2 0.16 -0.03 0.10 -0.04 3.26 3.45 2bj3A1 HIS 64 HB3 0.30 -0.00 0.04 -0.04 3.20 3.49 2bj3A1 HIS 64 HD2 -0.08 -0.04 -0.10 -0.04 6.97 6.71 2bj3A1 HIS 64 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 2bj3A1 ASP 65 H -0.13 0.03 -0.39 -0.55 8.40 7.38 2bj3A1 ASP 65 HA 0.09 0.18 0.67 -0.75 4.63 4.82 2bj3A1 ASP 65 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 2bj3A1 ASP 65 HB3 0.03 -0.00 0.10 -0.04 2.70 2.79 2bj3A1 GLU 66 H 0.03 0.34 -0.23 -0.55 8.60 8.20 2bj3A1 GLU 66 HA 0.00 0.05 0.65 -0.75 4.29 4.24 2bj3A1 GLU 66 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2bj3A1 GLU 66 HB3 0.03 0.23 0.28 -0.04 1.99 2.49 2bj3A1 GLU 66 HG2 0.02 0.00 -0.11 -0.04 2.34 2.22 2bj3A1 GLU 66 HG3 0.01 0.01 -0.26 -0.04 2.34 2.05 2bj3A1 GLY 67 H 0.01 0.17 0.21 -0.55 8.43 8.28 2bj3A1 GLY 67 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2bj3A1 GLY 67 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2bj3A1 ASP 68 H 0.01 0.15 0.12 -0.55 8.40 8.14 2bj3A1 ASP 68 HA 0.03 0.23 0.85 -0.75 4.63 4.99 2bj3A1 ASP 68 HB2 0.01 0.04 0.04 -0.04 2.71 2.75 2bj3A1 ASP 68 HB3 0.00 0.01 0.17 -0.04 2.70 2.85 2bj3A1 VAL 69 H 0.03 0.58 -0.22 -0.55 8.24 8.08 2bj3A1 VAL 69 HA -0.03 0.06 0.39 -0.75 4.13 3.79 2bj3A1 VAL 69 HB 0.02 0.19 0.20 -0.04 2.12 2.48 2bj3A1 VAL 69 HG13 0.11 0.05 -0.12 -0.04 0.97 0.96 2bj3A1 VAL 69 HG23 -0.13 -0.01 -0.15 -0.04 0.95 0.62 2bj3A1 VAL 70 H 0.03 0.18 -0.33 -0.55 8.24 7.57 2bj3A1 VAL 70 HA -0.06 0.10 0.40 -0.75 4.13 3.81 2bj3A1 VAL 70 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2bj3A1 VAL 70 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 2bj3A1 VAL 70 HG23 0.17 0.03 0.02 -0.04 0.95 1.13 2bj3A1 LYS 71 H 0.00 0.14 -0.12 -0.55 8.42 7.90 2bj3A1 LYS 71 HA -0.01 0.07 0.44 -0.75 4.32 4.07 2bj3A1 LYS 71 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 2bj3A1 LYS 71 HB3 -0.00 0.09 0.11 -0.04 1.79 1.94 2bj3A1 LYS 71 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 2bj3A1 LYS 71 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2bj3A1 LYS 71 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2bj3A1 LYS 71 HD3 -0.01 -0.02 -0.23 -0.04 1.68 1.38 2bj3A1 LYS 71 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2bj3A1 LYS 71 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2bj3A1 ALA 72 H -0.02 0.49 -0.21 -0.55 8.40 8.12 2bj3A1 ALA 72 HA -0.00 0.04 0.44 -0.75 4.34 4.07 2bj3A1 ALA 72 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2bj3A1 LEU 73 H -0.06 0.57 -0.14 -0.55 8.37 8.19 2bj3A1 LEU 73 HA -0.03 0.04 0.40 -0.75 4.35 4.01 2bj3A1 LEU 73 HB2 -0.11 0.08 0.20 -0.04 1.64 1.77 2bj3A1 LEU 73 HB3 -0.07 -0.05 -0.07 -0.04 1.64 1.41 2bj3A1 LEU 73 HG -0.21 0.15 0.06 -0.04 1.64 1.60 2bj3A1 LEU 73 HD13 -0.76 -0.04 -0.16 -0.04 0.93 -0.06 2bj3A1 LEU 73 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 2bj3A1 LEU 74 H -0.00 0.65 -0.07 -0.55 8.37 8.40 2bj3A1 LEU 74 HA 0.05 0.01 0.34 -0.75 4.35 4.01 2bj3A1 LEU 74 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 2bj3A1 LEU 74 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2bj3A1 LEU 74 HG 0.02 0.17 0.06 -0.04 1.64 1.85 2bj3A1 LEU 74 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2bj3A1 LEU 74 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 2bj3A1 ASP 75 H 0.01 0.48 -0.38 -0.55 8.40 7.96 2bj3A1 ASP 75 HA 0.03 0.02 0.46 -0.75 4.63 4.38 2bj3A1 ASP 75 HB2 0.01 0.12 0.20 -0.04 2.71 3.00 2bj3A1 ASP 75 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.61 2bj3A1 LEU 76 H 0.04 0.57 -0.12 -0.55 8.37 8.31 2bj3A1 LEU 76 HA 0.08 0.01 0.43 -0.75 4.35 4.12 2bj3A1 LEU 76 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2bj3A1 LEU 76 HB3 0.06 0.11 0.12 -0.04 1.64 1.90 2bj3A1 LEU 76 HG 0.17 -0.02 -0.13 -0.04 1.64 1.63 2bj3A1 LEU 76 HD13 0.24 -0.02 0.03 -0.04 0.93 1.14 2bj3A1 LEU 76 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2bj3A1 GLN 77 H 0.08 0.55 -0.20 -0.55 8.47 8.36 2bj3A1 GLN 77 HA 0.12 0.03 0.40 -0.75 4.36 4.15 2bj3A1 GLN 77 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 2bj3A1 GLN 77 HB3 0.07 -0.01 -0.10 -0.04 2.02 1.93 2bj3A1 GLN 77 HG2 0.05 -0.04 -0.08 -0.04 2.40 2.29 2bj3A1 GLN 77 HG3 0.05 0.09 -0.05 -0.04 2.39 2.44 2bj3A1 GLN 77 HE21 0.06 -0.05 -0.17 -0.04 6.97 6.77 2bj3A1 GLN 77 HE22 0.02 0.01 -0.17 -0.04 7.69 7.52 2bj3A1 HIS 78 H 0.15 0.51 -0.25 -0.55 8.41 8.28 2bj3A1 HIS 78 HA 0.01 0.02 0.40 -0.75 4.63 4.31 2bj3A1 HIS 78 HB2 0.00 0.15 0.16 -0.04 3.26 3.54 2bj3A1 HIS 78 HB3 -0.01 0.09 0.11 -0.04 3.20 3.33 2bj3A1 HIS 78 HD2 -0.02 -0.00 -0.10 -0.04 6.97 6.80 2bj3A1 HIS 78 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 2bj3A1 GLU 79 H 0.04 0.41 -0.29 -0.55 8.60 8.21 2bj3A1 GLU 79 HA -0.14 0.01 0.46 -0.75 4.29 3.87 2bj3A1 GLU 79 HB2 -0.11 0.03 0.12 -0.04 2.09 2.09 2bj3A1 GLU 79 HB3 -0.21 0.17 0.15 -0.04 1.99 2.06 2bj3A1 GLU 79 HG2 -0.98 -0.02 -0.20 -0.04 2.34 1.09 2bj3A1 GLU 79 HG3 -0.30 -0.04 0.05 -0.04 2.34 2.01 2bj3A1 TYR 80 H 0.04 0.39 -0.33 -0.55 8.29 7.84 2bj3A1 TYR 80 HA -0.02 0.14 0.89 -0.75 4.56 4.82 2bj3A1 TYR 80 HB2 0.00 0.12 0.13 -0.04 3.06 3.27 2bj3A1 TYR 80 HB3 -0.00 -0.14 0.21 -0.04 2.98 3.01 2bj3A1 TYR 80 HD2 0.01 0.11 0.03 -0.04 7.15 7.26 2bj3A1 TYR 80 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2bj3A1 LEU 81 H -0.08 0.39 -0.50 -0.55 8.37 7.64 2bj3A1 LEU 81 HA -0.00 0.11 0.39 -0.75 4.35 4.10 2bj3A1 LEU 81 HB2 -0.08 -0.00 0.16 -0.04 1.64 1.67 2bj3A1 LEU 81 HB3 -0.17 0.05 0.17 -0.04 1.64 1.65 2bj3A1 LEU 81 HG -0.18 0.07 0.03 -0.04 1.64 1.52 2bj3A1 LEU 81 HD13 -0.07 -0.02 -0.24 -0.04 0.93 0.56 2bj3A1 LEU 81 HD23 -0.43 -0.02 0.06 -0.04 0.89 0.47 2bj3A1 ASP 82 H 0.02 0.02 -0.61 -0.55 8.40 7.29 2bj3A1 ASP 82 HA -0.00 0.13 0.56 -0.75 4.63 4.57 2bj3A1 ASP 82 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 2bj3A1 ASP 82 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2bj3A1 GLU 83 H 0.07 0.33 -0.01 -0.55 8.60 8.44 2bj3A1 GLU 83 HA 0.01 0.34 1.02 -0.75 4.29 4.91 2bj3A1 GLU 83 HB2 0.00 -0.09 -0.04 -0.04 2.09 1.93 2bj3A1 GLU 83 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 2bj3A1 GLU 83 HG2 0.13 0.34 0.20 -0.04 2.34 2.97 2bj3A1 GLU 83 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2bj3A1 ILE 84 H 0.03 0.29 -0.05 -0.55 8.25 7.97 2bj3A1 ILE 84 HA -0.00 0.11 0.68 -0.75 4.18 4.22 2bj3A1 ILE 84 HB 0.02 0.04 0.10 -0.04 1.89 2.01 2bj3A1 ILE 84 HG12 0.08 0.22 -0.00 -0.04 1.49 1.75 2bj3A1 ILE 84 HG13 0.07 0.00 -0.05 -0.04 1.21 1.19 2bj3A1 ILE 84 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.64 2bj3A1 ILE 84 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 2bj3A1 ILE 85 H -0.01 0.48 0.31 -0.55 8.25 8.48 2bj3A1 ILE 85 HA -0.00 0.13 0.48 -0.75 4.18 4.03 2bj3A1 ILE 85 HB -0.02 -0.05 0.08 -0.04 1.89 1.85 2bj3A1 ILE 85 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.38 2bj3A1 ILE 85 HG13 -0.02 0.09 -0.07 -0.04 1.21 1.18 2bj3A1 ILE 85 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2bj3A1 ILE 85 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.70 2bj3A1 SER 86 H -0.01 0.29 0.24 -0.55 8.46 8.42 2bj3A1 SER 86 HA 0.00 0.14 0.53 -0.75 4.49 4.41 2bj3A1 SER 86 HB2 -0.01 -0.07 -0.07 -0.04 3.95 3.76 2bj3A1 SER 86 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2bj3A1 SER 87 H -0.01 0.24 0.19 -0.55 8.46 8.33 2bj3A1 SER 87 HA -0.07 0.35 1.14 -0.75 4.49 5.16 2bj3A1 SER 87 HB2 -0.05 -0.03 0.00 -0.04 3.95 3.84 2bj3A1 SER 87 HB3 -0.19 0.00 -0.07 -0.04 3.93 3.63 2bj3A1 LEU 88 H -0.14 0.55 0.37 -0.55 8.37 8.60 2bj3A1 LEU 88 HA -0.09 0.18 0.99 -0.75 4.35 4.68 2bj3A1 LEU 88 HB2 -0.06 -0.03 0.18 -0.04 1.64 1.69 2bj3A1 LEU 88 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 2bj3A1 LEU 88 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 2bj3A1 LEU 88 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2bj3A1 LEU 88 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 2bj3A1 HIS 89 H 0.03 0.21 0.16 -0.55 8.41 8.27 2bj3A1 HIS 89 HA 0.04 0.23 1.02 -0.75 4.63 5.16 2bj3A1 HIS 89 HB2 0.03 -0.01 0.15 -0.04 3.26 3.39 2bj3A1 HIS 89 HB3 0.03 0.00 -0.02 -0.04 3.20 3.17 2bj3A1 HIS 89 HD2 0.16 0.00 -0.12 -0.04 6.97 6.97 2bj3A1 HIS 89 HE1 0.04 0.04 -0.09 -0.04 7.75 7.69 2bj3A1 VAL 90 H 0.05 0.98 0.37 -0.55 8.24 9.08 2bj3A1 VAL 90 HA 0.06 0.15 1.00 -0.75 4.13 4.59 2bj3A1 VAL 90 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 2bj3A1 VAL 90 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 2bj3A1 VAL 90 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 2bj3A1 HIS 91 H 0.14 0.17 0.12 -0.55 8.41 8.30 2bj3A1 HIS 91 HA 0.00 0.05 0.67 -0.75 4.63 4.60 2bj3A1 HIS 91 HB2 -0.00 0.00 0.05 -0.04 3.26 3.27 2bj3A1 HIS 91 HB3 0.00 -0.00 0.12 -0.04 3.20 3.28 2bj3A1 HIS 91 HD2 0.02 0.00 -0.09 -0.04 6.97 6.86 2bj3A1 HIS 91 HE1 -0.01 -0.01 -0.30 -0.04 7.75 7.39 2bj3A1 MET 92 H -0.40 0.46 0.38 -0.55 8.47 8.36 2bj3A1 MET 92 HA -0.08 0.16 0.84 -0.75 4.52 4.69 2bj3A1 MET 92 HB2 -0.16 0.06 -0.00 -0.04 2.15 2.00 2bj3A1 MET 92 HB3 -0.09 -0.05 -0.04 -0.04 2.03 1.80 2bj3A1 MET 92 HG2 -0.04 0.02 -0.08 -0.04 2.63 2.49 2bj3A1 MET 92 HG3 -0.07 0.05 -0.23 -0.04 2.56 2.27 2bj3A1 MET 92 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.96 2bj3A1 ASP 93 H -0.45 0.55 0.34 -0.55 8.40 8.29 2bj3A1 ASP 93 HA -0.07 0.20 0.56 -0.75 4.63 4.57 2bj3A1 ASP 93 HB2 -0.06 -0.07 0.21 -0.04 2.71 2.76 2bj3A1 ASP 93 HB3 -0.06 0.19 -0.08 -0.04 2.70 2.71 2bj3A1 GLU 94 H -0.09 0.17 0.15 -0.55 8.60 8.29 2bj3A1 GLU 94 HA 0.08 0.12 0.34 -0.75 4.29 4.08 2bj3A1 GLU 94 HB2 -0.11 0.02 0.14 -0.04 2.09 2.10 2bj3A1 GLU 94 HB3 -0.53 -0.03 0.08 -0.04 1.99 1.46 2bj3A1 GLU 94 HG2 -0.24 0.01 -0.03 -0.04 2.34 2.04 2bj3A1 GLU 94 HG3 -0.04 0.03 0.09 -0.04 2.34 2.38 2bj3A1 HIS 95 H -0.19 -0.11 -0.33 -0.55 8.41 7.24 2bj3A1 HIS 95 HA -0.38 0.21 0.96 -0.75 4.63 4.67 2bj3A1 HIS 95 HB2 -0.10 -0.03 0.07 -0.04 3.26 3.17 2bj3A1 HIS 95 HB3 -0.14 -0.04 0.03 -0.04 3.20 3.01 2bj3A1 HIS 95 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.90 2bj3A1 HIS 95 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.69 2bj3A1 ASN 96 H -0.05 -0.09 0.04 -0.55 8.53 7.88 2bj3A1 ASN 96 HA -0.09 0.28 0.70 -0.75 4.76 4.90 2bj3A1 ASN 96 HB2 -0.09 -0.11 0.11 -0.04 2.88 2.76 2bj3A1 ASN 96 HB3 -0.06 0.10 -0.02 -0.04 2.79 2.76 2bj3A1 ASN 96 HD21 0.01 0.02 -0.04 -0.04 7.03 6.99 2bj3A1 ASN 96 HD22 -0.00 0.05 -0.05 -0.04 7.74 7.70 2bj3A1 CYS 97 H -0.26 0.65 0.50 -0.55 8.50 8.85 2bj3A1 CYS 97 HA -0.14 0.10 0.96 -0.75 4.58 4.74 2bj3A1 CYS 97 HB2 0.01 0.02 -0.06 -0.04 2.97 2.91 2bj3A1 CYS 97 HB3 -0.54 0.02 0.13 -0.04 2.97 2.54 2bj3A1 LEU 98 H -0.07 0.85 0.38 -0.55 8.37 8.98 2bj3A1 LEU 98 HA -0.04 0.29 1.22 -0.75 4.35 5.07 2bj3A1 LEU 98 HB2 -0.03 -0.08 -0.02 -0.04 1.64 1.47 2bj3A1 LEU 98 HB3 -0.02 0.01 0.16 -0.04 1.64 1.76 2bj3A1 LEU 98 HG 0.02 0.14 -0.05 -0.04 1.64 1.70 2bj3A1 LEU 98 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2bj3A1 LEU 98 HD23 0.00 -0.02 -0.28 -0.04 0.89 0.55 2bj3A1 GLU 99 H 0.10 0.72 0.39 -0.55 8.60 9.27 2bj3A1 GLU 99 HA -0.01 0.42 1.27 -0.75 4.29 5.21 2bj3A1 GLU 99 HB2 0.31 -0.06 -0.09 -0.04 2.09 2.21 2bj3A1 GLU 99 HB3 0.28 -0.04 0.05 -0.04 1.99 2.24 2bj3A1 GLU 99 HG2 -0.03 -0.01 -0.27 -0.04 2.34 1.99 2bj3A1 GLU 99 HG3 -0.28 0.11 -0.08 -0.04 2.34 2.05 2bj3A1 VAL 100 H -0.07 0.48 0.37 -0.55 8.24 8.47 2bj3A1 VAL 100 HA -0.01 0.27 1.11 -0.75 4.13 4.74 2bj3A1 VAL 100 HB -0.04 -0.07 0.15 -0.04 2.12 2.12 2bj3A1 VAL 100 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 2bj3A1 VAL 100 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 2bj3A1 ILE 101 H -0.02 0.75 0.37 -0.55 8.25 8.80 2bj3A1 ILE 101 HA -0.04 0.21 1.12 -0.75 4.18 4.73 2bj3A1 ILE 101 HB -0.02 -0.06 0.19 -0.04 1.89 1.96 2bj3A1 ILE 101 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 2bj3A1 ILE 101 HG13 -0.00 -0.08 -0.29 -0.04 1.21 0.79 2bj3A1 ILE 101 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2bj3A1 ILE 101 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 2bj3A1 VAL 102 H -0.03 0.80 0.45 -0.55 8.24 8.91 2bj3A1 VAL 102 HA -0.05 0.24 0.95 -0.75 4.13 4.51 2bj3A1 VAL 102 HB -0.03 -0.15 0.30 -0.04 2.12 2.20 2bj3A1 VAL 102 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 2bj3A1 VAL 102 HG23 -0.04 0.00 -0.03 -0.04 0.95 0.85 2bj3A1 VAL 103 H -0.08 0.60 0.44 -0.55 8.24 8.66 2bj3A1 VAL 103 HA -0.03 0.31 1.27 -0.75 4.13 4.93 2bj3A1 VAL 103 HB -0.05 0.01 -0.03 -0.04 2.12 2.00 2bj3A1 VAL 103 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.51 2bj3A1 VAL 103 HG23 -0.13 -0.00 -0.27 -0.04 0.95 0.51 2bj3A1 LYS 104 H -0.03 0.65 0.37 -0.55 8.42 8.86 2bj3A1 LYS 104 HA -0.05 0.25 0.96 -0.75 4.32 4.73 2bj3A1 LYS 104 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 2bj3A1 LYS 104 HB3 -0.02 0.04 0.12 -0.04 1.79 1.89 2bj3A1 LYS 104 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2bj3A1 LYS 104 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 2bj3A1 LYS 104 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2bj3A1 LYS 104 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 2bj3A1 LYS 104 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2bj3A1 LYS 104 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bj3A1 GLY 105 H -0.01 0.72 0.41 -0.55 8.43 9.00 2bj3A1 GLY 105 HA2 0.01 0.03 0.36 -0.51 4.01 3.91 2bj3A1 GLY 105 HA3 0.01 0.10 0.59 -0.51 4.01 4.20 2bj3A1 GLU 106 H 0.03 0.14 0.16 -0.55 8.60 8.38 2bj3A1 GLU 106 HA 0.05 0.21 0.34 -0.75 4.29 4.13 2bj3A1 GLU 106 HB2 0.04 -0.21 0.11 -0.04 2.09 1.98 2bj3A1 GLU 106 HB3 0.04 0.17 0.08 -0.04 1.99 2.23 2bj3A1 GLU 106 HG2 0.03 -0.04 0.16 -0.04 2.34 2.44 2bj3A1 GLU 106 HG3 0.03 0.03 0.07 -0.04 2.34 2.44 2bj3A1 ALA 107 H 0.10 0.83 0.18 -0.55 8.40 8.97 2bj3A1 ALA 107 HA 0.34 0.02 0.26 -0.75 4.34 4.21 2bj3A1 ALA 107 HB3 0.17 0.02 0.02 -0.04 1.41 1.58 2bj3A1 LYS 108 H 0.05 0.10 -0.20 -0.55 8.42 7.81 2bj3A1 LYS 108 HA 0.01 0.11 0.39 -0.75 4.32 4.09 2bj3A1 LYS 108 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 2bj3A1 LYS 108 HB3 0.01 0.01 -0.06 -0.04 1.79 1.71 2bj3A1 LYS 108 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2bj3A1 LYS 108 HG3 -0.00 0.08 0.10 -0.04 1.46 1.59 2bj3A1 LYS 108 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2bj3A1 LYS 108 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2bj3A1 LYS 108 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2bj3A1 LYS 108 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 2bj3A1 LYS 109 H 0.04 0.17 -0.19 -0.55 8.42 7.88 2bj3A1 LYS 109 HA -0.02 0.05 0.44 -0.75 4.32 4.04 2bj3A1 LYS 109 HB2 0.03 -0.05 0.13 -0.04 1.87 1.93 2bj3A1 LYS 109 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.76 2bj3A1 LYS 109 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.43 2bj3A1 LYS 109 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2bj3A1 LYS 109 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 2bj3A1 LYS 109 HD3 0.08 0.02 -0.00 -0.04 1.68 1.73 2bj3A1 LYS 109 HE2 0.32 0.00 0.00 -0.04 2.99 3.28 2bj3A1 LYS 109 HE3 0.13 -0.00 0.01 -0.04 2.99 3.09 2bj3A1 ILE 110 H 0.07 0.51 -0.27 -0.55 8.25 8.01 2bj3A1 ILE 110 HA -0.03 0.00 0.26 -0.75 4.18 3.66 2bj3A1 ILE 110 HB 0.25 0.14 -0.05 -0.04 1.89 2.18 2bj3A1 ILE 110 HG12 0.05 0.17 -0.41 -0.04 1.49 1.25 2bj3A1 ILE 110 HG13 -0.03 0.03 -0.31 -0.04 1.21 0.85 2bj3A1 ILE 110 HG23 -0.09 -0.02 -0.26 -0.04 0.93 0.52 2bj3A1 ILE 110 HD13 -0.03 -0.02 -0.32 -0.04 0.88 0.47 2bj3A1 LYS 111 H 0.18 0.66 -0.16 -0.55 8.42 8.54 2bj3A1 LYS 111 HA 0.23 -0.01 0.31 -0.75 4.32 4.10 2bj3A1 LYS 111 HB2 0.03 0.12 0.13 -0.04 1.87 2.10 2bj3A1 LYS 111 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 2bj3A1 LYS 111 HG2 -0.10 -0.06 -0.02 -0.04 1.46 1.24 2bj3A1 LYS 111 HG3 0.05 0.21 0.00 -0.04 1.46 1.68 2bj3A1 LYS 111 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 2bj3A1 LYS 111 HD3 -0.18 -0.04 -0.00 -0.04 1.68 1.41 2bj3A1 LYS 111 HE2 -0.58 -0.09 0.04 -0.04 2.99 2.32 2bj3A1 LYS 111 HE3 -0.19 -0.05 -0.18 -0.04 2.99 2.54 2bj3A1 MET 112 H -0.00 0.47 -0.26 -0.55 8.47 8.13 2bj3A1 MET 112 HA -0.02 -0.00 0.38 -0.75 4.52 4.12 2bj3A1 MET 112 HB2 -0.02 -0.00 0.11 -0.04 2.15 2.20 2bj3A1 MET 112 HB3 -0.09 0.20 0.21 -0.04 2.03 2.31 2bj3A1 MET 112 HG2 -0.07 -0.04 -0.29 -0.04 2.63 2.19 2bj3A1 MET 112 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.48 2bj3A1 MET 112 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.10 2bj3A1 ILE 113 H -0.18 0.57 -0.11 -0.55 8.25 7.99 2bj3A1 ILE 113 HA -0.29 0.01 0.40 -0.75 4.18 3.54 2bj3A1 ILE 113 HB -0.15 0.10 0.09 -0.04 1.89 1.89 2bj3A1 ILE 113 HG12 -1.47 -0.05 0.01 -0.04 1.49 -0.05 2bj3A1 ILE 113 HG13 -0.48 0.32 0.10 -0.04 1.21 1.11 2bj3A1 ILE 113 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.62 2bj3A1 ILE 113 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.53 2bj3A1 ALA 114 H -0.01 0.66 -0.16 -0.55 8.40 8.34 2bj3A1 ALA 114 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 2bj3A1 ALA 114 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 2bj3A1 ASP 115 H 0.02 0.60 -0.21 -0.55 8.40 8.26 2bj3A1 ASP 115 HA 0.03 0.00 0.37 -0.75 4.63 4.28 2bj3A1 ASP 115 HB2 0.01 0.15 0.15 -0.04 2.71 2.97 2bj3A1 ASP 115 HB3 0.01 -0.06 -0.03 -0.04 2.70 2.58 2bj3A1 LYS 116 H -0.00 0.49 -0.20 -0.55 8.42 8.16 2bj3A1 LYS 116 HA 0.02 -0.00 0.35 -0.75 4.32 3.94 2bj3A1 LYS 116 HB2 0.02 0.15 0.19 -0.04 1.87 2.19 2bj3A1 LYS 116 HB3 0.06 -0.07 -0.01 -0.04 1.79 1.73 2bj3A1 LYS 116 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 2bj3A1 LYS 116 HG3 0.01 0.33 0.10 -0.04 1.46 1.86 2bj3A1 LYS 116 HD2 0.19 0.00 -0.02 -0.04 1.69 1.82 2bj3A1 LYS 116 HD3 0.14 -0.04 -0.01 -0.04 1.68 1.72 2bj3A1 LYS 116 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 2bj3A1 LYS 116 HE3 0.09 0.00 -0.09 -0.04 2.99 2.96 2bj3A1 LEU 117 H 0.01 0.62 -0.04 -0.55 8.37 8.41 2bj3A1 LEU 117 HA 0.01 -0.04 0.30 -0.75 4.35 3.86 2bj3A1 LEU 117 HB2 0.02 0.07 0.08 -0.04 1.64 1.76 2bj3A1 LEU 117 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.48 2bj3A1 LEU 117 HG 0.01 0.23 0.02 -0.04 1.64 1.86 2bj3A1 LEU 117 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 2bj3A1 LEU 117 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2bj3A1 LEU 118 H 0.03 0.67 -0.17 -0.55 8.37 8.35 2bj3A1 LEU 118 HA 0.03 -0.02 0.30 -0.75 4.35 3.90 2bj3A1 LEU 118 HB2 0.04 0.08 0.02 -0.04 1.64 1.74 2bj3A1 LEU 118 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 2bj3A1 LEU 118 HG 0.05 0.39 0.02 -0.04 1.64 2.06 2bj3A1 LEU 118 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.82 2bj3A1 LEU 118 HD23 0.06 -0.06 -0.17 -0.04 0.89 0.67 2bj3A1 SER 119 H 0.02 0.41 -0.43 -0.55 8.46 7.91 2bj3A1 SER 119 HA 0.01 -0.02 0.46 -0.75 4.49 4.18 2bj3A1 SER 119 HB2 0.02 0.14 0.17 -0.04 3.95 4.23 2bj3A1 SER 119 HB3 0.01 -0.17 0.02 -0.04 3.93 3.76 2bj3A1 LEU 120 H 0.01 0.40 -0.25 -0.55 8.37 7.98 2bj3A1 LEU 120 HA -0.00 -0.09 0.37 -0.75 4.35 3.87 2bj3A1 LEU 120 HB2 -0.02 0.19 0.06 -0.04 1.64 1.83 2bj3A1 LEU 120 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.51 2bj3A1 LEU 120 HG 0.00 0.16 -0.02 -0.04 1.64 1.74 2bj3A1 LEU 120 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.69 2bj3A1 LEU 120 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 2bj3A1 LYS 121 H -0.00 0.04 0.20 -0.55 8.42 8.10 2bj3A1 LYS 121 HA -0.00 0.21 0.75 -0.75 4.32 4.53 2bj3A1 LYS 121 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.93 2bj3A1 LYS 121 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 2bj3A1 LYS 121 HG2 -0.00 0.13 0.03 -0.04 1.46 1.57 2bj3A1 LYS 121 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2bj3A1 LYS 121 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 2bj3A1 LYS 121 HD3 -0.01 -0.09 0.06 -0.04 1.68 1.61 2bj3A1 LYS 121 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 2bj3A1 LYS 121 HE3 -0.01 0.09 0.15 -0.04 2.99 3.18 2bj3A1 GLY 122 H 0.00 0.24 0.10 -0.55 8.43 8.23 2bj3A1 GLY 122 HA2 0.03 -0.05 0.38 -0.51 4.01 3.87 2bj3A1 GLY 122 HA3 0.03 0.21 0.86 -0.51 4.01 4.61 2bj3A1 VAL 123 H 0.01 0.32 -0.42 -0.55 8.24 7.60 2bj3A1 VAL 123 HA 0.14 0.01 0.76 -0.75 4.13 4.29 2bj3A1 VAL 123 HB 0.01 0.35 0.06 -0.04 2.12 2.50 2bj3A1 VAL 123 HG13 0.06 -0.04 -0.21 -0.04 0.97 0.75 2bj3A1 VAL 123 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.68 2bj3A1 LYS 124 H 0.06 0.47 0.46 -0.55 8.42 8.85 2bj3A1 LYS 124 HA -0.14 0.09 0.63 -0.75 4.32 4.14 2bj3A1 LYS 124 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 2bj3A1 LYS 124 HB3 -0.25 -0.04 0.04 -0.04 1.79 1.50 2bj3A1 LYS 124 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2bj3A1 LYS 124 HG3 0.03 0.05 0.10 -0.04 1.46 1.60 2bj3A1 LYS 124 HD2 0.06 -0.00 -0.14 -0.04 1.69 1.57 2bj3A1 LYS 124 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2bj3A1 LYS 124 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2bj3A1 LYS 124 HE3 0.03 -0.06 -0.15 -0.04 2.99 2.77 2bj3A1 HIS 125 H 0.08 0.27 0.32 -0.55 8.41 8.54 2bj3A1 HIS 125 HA 0.04 0.24 0.84 -0.75 4.63 4.99 2bj3A1 HIS 125 HB2 0.04 -0.09 0.01 -0.04 3.26 3.19 2bj3A1 HIS 125 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 2bj3A1 HIS 125 HD2 0.02 -0.07 -0.10 -0.04 6.97 6.78 2bj3A1 HIS 125 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2bj3A1 GLY 126 H 0.16 0.33 0.23 -0.55 8.43 8.61 2bj3A1 GLY 126 HA2 0.10 0.33 0.82 -0.51 4.01 4.75 2bj3A1 GLY 126 HA3 0.09 0.02 0.27 -0.51 4.01 3.88 2bj3A1 LYS 127 H 0.06 0.46 0.33 -0.55 8.42 8.71 2bj3A1 LYS 127 HA 0.08 0.13 0.74 -0.75 4.32 4.53 2bj3A1 LYS 127 HB2 0.04 -0.03 -0.11 -0.04 1.87 1.74 2bj3A1 LYS 127 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.71 2bj3A1 LYS 127 HG2 0.07 0.00 0.16 -0.04 1.46 1.65 2bj3A1 LYS 127 HG3 0.07 0.06 0.09 -0.04 1.46 1.63 2bj3A1 LYS 127 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2bj3A1 LYS 127 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2bj3A1 LYS 127 HE2 0.07 0.04 0.03 -0.04 2.99 3.09 2bj3A1 LYS 127 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 2bj3A1 LEU 128 H 0.07 0.21 0.18 -0.55 8.37 8.29 2bj3A1 LEU 128 HA -0.06 0.38 1.31 -0.75 4.35 5.23 2bj3A1 LEU 128 HB2 0.13 -0.00 0.06 -0.04 1.64 1.79 2bj3A1 LEU 128 HB3 -0.19 0.03 -0.11 -0.04 1.64 1.32 2bj3A1 LEU 128 HG -0.02 0.02 -0.11 -0.04 1.64 1.48 2bj3A1 LEU 128 HD13 0.11 -0.06 -0.30 -0.04 0.93 0.64 2bj3A1 LEU 128 HD23 0.13 0.00 -0.16 -0.04 0.89 0.83 2bj3A1 VAL 129 H -0.16 0.67 0.33 -0.55 8.24 8.53 2bj3A1 VAL 129 HA -0.13 0.18 0.88 -0.75 4.13 4.31 2bj3A1 VAL 129 HB -0.10 -0.09 0.24 -0.04 2.12 2.13 2bj3A1 VAL 129 HG13 -0.08 0.01 0.01 -0.04 0.97 0.86 2bj3A1 VAL 129 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.73 2bj3A1 MET 130 H -0.36 0.36 0.17 -0.55 8.47 8.09 2bj3A1 MET 130 HA -0.42 0.26 1.02 -0.75 4.52 4.63 2bj3A1 MET 130 HB2 -2.59 0.02 -0.10 -0.04 2.15 -0.55 2bj3A1 MET 130 HB3 -1.17 -0.02 -0.11 -0.04 2.03 0.69 2bj3A1 MET 130 HG2 -0.85 -0.10 -0.54 -0.04 2.63 1.09 2bj3A1 MET 130 HG3 -2.32 -0.00 -0.25 -0.04 2.56 -0.05 2bj3A1 MET 130 HE3 -0.30 -0.01 -0.39 -0.04 2.10 1.36 2bj3A1 THR 131 H -0.23 0.47 0.34 -0.55 8.28 8.31 2bj3A1 THR 131 HA 0.03 0.05 0.64 -0.75 4.39 4.35 2bj3A1 THR 131 HB -0.06 0.03 -0.18 -0.04 4.32 4.07 2bj3A1 THR 131 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.05 2bj3A1 SER 132 H 0.07 0.10 0.18 -0.55 8.46 8.25 2bj3A1 SER 132 HA 0.04 0.18 0.79 -0.75 4.49 4.74 2bj3A1 SER 132 HB2 0.04 0.07 0.14 -0.04 3.95 4.16 2bj3A1 SER 132 HB3 0.08 -0.09 0.11 -0.04 3.93 3.99 2bj3A1 THR 133 H 0.01 0.34 0.23 -0.55 8.28 8.32 2bj3A1 THR 133 HA -0.01 0.10 0.70 -0.75 4.39 4.43 2bj3A1 THR 133 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 2bj3A1 THR 133 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 2bj3A1 GLY 134 H -0.00 0.04 0.12 -0.55 8.43 8.05 2bj3A1 GLY 134 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 2bj3A1 GLY 134 HA3 0.00 0.10 0.55 -0.51 4.01 4.15 2bj3A1 LYS 135 H 0.00 0.11 0.05 -0.55 8.42 8.03 2bj3A1 LYS 135 HA 0.01 -0.01 0.23 -0.75 4.32 3.79 2bj3A1 LYS 135 HB2 0.01 0.13 -0.11 -0.04 1.87 1.85 2bj3A1 LYS 135 HB3 0.00 -0.06 -0.11 -0.04 1.79 1.58 2bj3A1 LYS 135 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2bj3A1 LYS 135 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 2bj3A1 LYS 135 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 2bj3A1 LYS 135 HD3 0.00 0.33 0.04 -0.04 1.68 2.01 2bj3A1 LYS 135 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2bj3A1 LYS 135 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91