============================================================================= 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 5 1.000 -28.175 0.404 33.694 -99.200 -91.000 PHE 17 1.000 -26.165 -1.935 20.256 -99.200 -91.000 TYR 26 0.840 -26.686 -9.832 20.404 -99.200 -91.000 PHE 40 1.000 -15.411 -2.626 30.463 -99.200 -91.000 HIS 44 0.900 -10.993 -3.264 29.455 -99.200 -91.000 TRP 46 1.040 -6.053 -5.920 32.405 -99.200 -91.000 TRP6 46 1.020 -4.292 -4.401 32.857 -99.200 -91.000 TYR 61 0.840 5.600 4.298 16.503 -99.200 -91.000 HIS 63 0.900 7.328 6.530 9.866 -99.200 -91.000 HIS 75 0.900 17.987 1.875 30.034 -99.200 -91.000 TYR 77 0.840 8.088 1.274 33.594 -99.200 -91.000 HIS 86 0.900 9.023 -0.296 13.952 -99.200 -91.000 HIS 88 0.900 8.110 2.138 8.469 -99.200 -91.000 HIS 92 0.900 2.640 10.280 6.271 -99.200 -91.000 HIS 122 0.900 -6.230 5.538 17.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj3D1 GLU 2 HA 0.02 -0.09 0.20 -0.75 4.29 3.67 2bj3D1 GLU 2 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 2bj3D1 GLU 2 HB3 0.02 0.01 -0.08 -0.04 1.99 1.89 2bj3D1 GLU 2 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2bj3D1 GLU 2 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2bj3D1 LEU 3 H 0.02 0.11 0.09 -0.55 8.37 8.05 2bj3D1 LEU 3 HA 0.04 0.20 0.97 -0.75 4.35 4.81 2bj3D1 LEU 3 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 2bj3D1 LEU 3 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.50 2bj3D1 LEU 3 HG 0.03 0.03 -0.02 -0.04 1.64 1.63 2bj3D1 LEU 3 HD13 0.02 0.03 -0.25 -0.04 0.93 0.69 2bj3D1 LEU 3 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2bj3D1 ILE 4 H 0.08 0.21 0.14 -0.55 8.25 8.13 2bj3D1 ILE 4 HA 0.07 0.15 0.91 -0.75 4.18 4.55 2bj3D1 ILE 4 HB 0.13 -0.01 0.08 -0.04 1.89 2.05 2bj3D1 ILE 4 HG12 0.03 0.01 -0.06 -0.04 1.49 1.43 2bj3D1 ILE 4 HG13 0.05 0.02 -0.05 -0.04 1.21 1.18 2bj3D1 ILE 4 HG23 0.19 -0.01 -0.24 -0.04 0.93 0.83 2bj3D1 ILE 4 HD13 0.04 0.01 -0.50 -0.04 0.88 0.39 2bj3D1 ARG 5 H 0.08 0.20 0.16 -0.55 8.46 8.34 2bj3D1 ARG 5 HA -0.05 0.14 0.84 -0.75 4.34 4.51 2bj3D1 ARG 5 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 2bj3D1 ARG 5 HB3 -0.03 0.00 -0.01 -0.04 1.80 1.72 2bj3D1 ARG 5 HG2 -0.03 -0.00 -0.06 -0.04 1.67 1.54 2bj3D1 ARG 5 HG3 0.01 -0.01 -0.22 -0.04 1.67 1.41 2bj3D1 ARG 5 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bj3D1 ARG 5 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2bj3D1 PHE 6 H -0.38 0.32 0.20 -0.55 8.34 7.93 2bj3D1 PHE 6 HA -0.01 0.07 0.57 -0.75 4.62 4.50 2bj3D1 PHE 6 HB2 -0.01 0.01 0.09 -0.04 3.15 3.19 2bj3D1 PHE 6 HB3 -0.01 0.08 -0.18 -0.04 3.06 2.91 2bj3D1 PHE 6 HD2 -0.02 0.17 -0.32 -0.04 7.28 7.08 2bj3D1 PHE 6 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.25 2bj3D1 PHE 6 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 2bj3D1 SER 7 H 0.14 0.11 0.13 -0.55 8.46 8.30 2bj3D1 SER 7 HA -0.05 0.12 0.64 -0.75 4.49 4.44 2bj3D1 SER 7 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 2bj3D1 SER 7 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2bj3D1 ILE 8 H -0.02 0.31 0.23 -0.55 8.25 8.23 2bj3D1 ILE 8 HA 0.05 0.12 0.60 -0.75 4.18 4.20 2bj3D1 ILE 8 HB -0.06 -0.05 -0.04 -0.04 1.89 1.70 2bj3D1 ILE 8 HG12 -0.03 0.05 -0.74 -0.04 1.49 0.73 2bj3D1 ILE 8 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.04 2bj3D1 ILE 8 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.72 2bj3D1 ILE 8 HD13 0.33 0.02 0.09 -0.04 0.88 1.27 2bj3D1 SER 9 H -0.00 0.26 0.11 -0.55 8.46 8.29 2bj3D1 SER 9 HA -0.01 0.14 0.96 -0.75 4.49 4.82 2bj3D1 SER 9 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2bj3D1 SER 9 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2bj3D1 ILE 10 H -0.02 0.22 0.14 -0.55 8.25 8.04 2bj3D1 ILE 10 HA -0.04 0.27 0.91 -0.75 4.18 4.56 2bj3D1 ILE 10 HB -0.03 -0.06 -0.06 -0.04 1.89 1.70 2bj3D1 ILE 10 HG12 -0.05 -0.09 -0.36 -0.04 1.49 0.95 2bj3D1 ILE 10 HG13 -0.10 0.02 -0.14 -0.04 1.21 0.95 2bj3D1 ILE 10 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 2bj3D1 ILE 10 HD13 -0.09 0.09 -0.20 -0.04 0.88 0.64 2bj3D1 PRO 11 HA -0.01 0.06 0.52 -0.51 4.44 4.50 2bj3D1 PRO 11 HB2 -0.01 -0.06 0.09 -0.04 2.28 2.26 2bj3D1 PRO 11 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 2bj3D1 PRO 11 HG2 -0.02 -0.06 0.16 -0.04 2.03 2.06 2bj3D1 PRO 11 HG3 -0.02 0.13 0.11 -0.04 2.03 2.21 2bj3D1 PRO 11 HD2 -0.04 0.13 0.24 -0.04 3.68 3.96 2bj3D1 PRO 11 HD3 -0.03 0.21 0.15 -0.04 3.65 3.94 2bj3D1 SER 12 H -0.00 0.22 0.27 -0.55 8.46 8.39 2bj3D1 SER 12 HA 0.01 0.07 0.39 -0.75 4.49 4.21 2bj3D1 SER 12 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 2bj3D1 SER 12 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2bj3D1 LYS 13 H 0.00 0.12 -0.14 -0.55 8.42 7.86 2bj3D1 LYS 13 HA 0.01 0.05 0.39 -0.75 4.32 4.03 2bj3D1 LYS 13 HB2 0.01 0.04 0.00 -0.04 1.87 1.88 2bj3D1 LYS 13 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 2bj3D1 LYS 13 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2bj3D1 LYS 13 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 2bj3D1 LYS 13 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2bj3D1 LYS 13 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2bj3D1 LYS 13 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 2bj3D1 LYS 13 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2bj3D1 LEU 14 H 0.01 0.56 -0.19 -0.55 8.37 8.20 2bj3D1 LEU 14 HA 0.02 0.06 0.51 -0.75 4.35 4.19 2bj3D1 LEU 14 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 2bj3D1 LEU 14 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 2bj3D1 LEU 14 HG -0.05 -0.04 -0.09 -0.04 1.64 1.42 2bj3D1 LEU 14 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 2bj3D1 LEU 14 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 2bj3D1 LEU 15 H 0.02 0.34 -0.17 -0.55 8.37 8.01 2bj3D1 LEU 15 HA 0.12 0.01 0.36 -0.75 4.35 4.09 2bj3D1 LEU 15 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.57 2bj3D1 LEU 15 HB3 0.03 0.10 0.07 -0.04 1.64 1.80 2bj3D1 LEU 15 HG 0.07 -0.01 -0.07 -0.04 1.64 1.59 2bj3D1 LEU 15 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 2bj3D1 LEU 15 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 2bj3D1 GLU 16 H 0.04 0.51 -0.20 -0.55 8.60 8.41 2bj3D1 GLU 16 HA 0.03 0.03 0.39 -0.75 4.29 3.99 2bj3D1 GLU 16 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 2bj3D1 GLU 16 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.95 2bj3D1 GLU 16 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 2bj3D1 GLU 16 HG3 0.02 0.10 -0.03 -0.04 2.34 2.39 2bj3D1 LYS 17 H 0.05 0.40 -0.10 -0.55 8.42 8.22 2bj3D1 LYS 17 HA 0.04 0.03 0.42 -0.75 4.32 4.05 2bj3D1 LYS 17 HB2 0.07 0.10 0.19 -0.04 1.87 2.19 2bj3D1 LYS 17 HB3 0.06 -0.03 0.03 -0.04 1.79 1.81 2bj3D1 LYS 17 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 2bj3D1 LYS 17 HG3 0.03 0.20 0.16 -0.04 1.46 1.82 2bj3D1 LYS 17 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2bj3D1 LYS 17 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 2bj3D1 LYS 17 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 2bj3D1 LYS 17 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2bj3D1 PHE 18 H 0.19 0.59 -0.20 -0.55 8.34 8.37 2bj3D1 PHE 18 HA 0.00 -0.00 0.39 -0.75 4.62 4.26 2bj3D1 PHE 18 HB2 -0.01 0.09 0.10 -0.04 3.15 3.28 2bj3D1 PHE 18 HB3 -0.02 0.09 0.17 -0.04 3.06 3.26 2bj3D1 PHE 18 HD2 -0.03 0.01 -0.01 -0.04 7.28 7.21 2bj3D1 PHE 18 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.23 2bj3D1 PHE 18 HZ -0.14 -0.02 -0.16 -0.04 7.32 6.95 2bj3D1 ASP 19 H 0.08 0.75 -0.01 -0.55 8.40 8.66 2bj3D1 ASP 19 HA -0.20 -0.07 0.33 -0.75 4.63 3.93 2bj3D1 ASP 19 HB2 0.01 0.13 0.17 -0.04 2.71 2.97 2bj3D1 ASP 19 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 2bj3D1 GLN 20 H -0.02 0.49 -0.33 -0.55 8.47 8.07 2bj3D1 GLN 20 HA -0.03 0.02 0.45 -0.75 4.36 4.05 2bj3D1 GLN 20 HB2 -0.00 0.04 0.11 -0.04 2.15 2.27 2bj3D1 GLN 20 HB3 0.00 0.11 0.19 -0.04 2.02 2.28 2bj3D1 GLN 20 HG2 -0.00 -0.00 -0.10 -0.04 2.40 2.25 2bj3D1 GLN 20 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 2bj3D1 GLN 20 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2bj3D1 GLN 20 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2bj3D1 ILE 21 H -0.03 0.67 0.05 -0.55 8.25 8.40 2bj3D1 ILE 21 HA -0.01 0.01 0.43 -0.75 4.18 3.86 2bj3D1 ILE 21 HB -0.02 0.07 0.23 -0.04 1.89 2.12 2bj3D1 ILE 21 HG12 0.03 -0.06 0.07 -0.04 1.49 1.48 2bj3D1 ILE 21 HG13 0.03 0.35 0.17 -0.04 1.21 1.72 2bj3D1 ILE 21 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 2bj3D1 ILE 21 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.85 2bj3D1 ILE 22 H -0.23 0.66 -0.02 -0.55 8.25 8.11 2bj3D1 ILE 22 HA 0.10 0.00 0.33 -0.75 4.18 3.86 2bj3D1 ILE 22 HB 0.00 -0.11 0.03 -0.04 1.89 1.77 2bj3D1 ILE 22 HG12 -0.39 0.17 -0.01 -0.04 1.49 1.22 2bj3D1 ILE 22 HG13 -0.14 0.12 -0.38 -0.04 1.21 0.77 2bj3D1 ILE 22 HG23 -0.79 0.07 0.02 -0.04 0.93 0.18 2bj3D1 ILE 22 HD13 -0.41 -0.04 -0.25 -0.04 0.88 0.13 2bj3D1 GLU 23 H -0.07 0.40 -0.38 -0.55 8.60 8.01 2bj3D1 GLU 23 HA -0.01 0.13 0.51 -0.75 4.29 4.16 2bj3D1 GLU 23 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2bj3D1 GLU 23 HB3 -0.03 0.07 0.13 -0.04 1.99 2.13 2bj3D1 GLU 23 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.16 2bj3D1 GLU 23 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2bj3D1 GLU 24 H -0.02 0.42 -0.09 -0.55 8.60 8.36 2bj3D1 GLU 24 HA -0.02 0.01 0.41 -0.75 4.29 3.93 2bj3D1 GLU 24 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 2bj3D1 GLU 24 HB3 -0.01 0.12 0.25 -0.04 1.99 2.31 2bj3D1 GLU 24 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 2bj3D1 GLU 24 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2bj3D1 ILE 25 H -0.02 0.54 0.05 -0.55 8.25 8.27 2bj3D1 ILE 25 HA -0.06 -0.00 0.36 -0.75 4.18 3.72 2bj3D1 ILE 25 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 2bj3D1 ILE 25 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2bj3D1 ILE 25 HG13 0.01 0.07 0.05 -0.04 1.21 1.30 2bj3D1 ILE 25 HG23 -0.34 -0.02 -0.20 -0.04 0.93 0.33 2bj3D1 ILE 25 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 2bj3D1 GLY 26 H -0.07 0.29 -0.45 -0.55 8.43 7.66 2bj3D1 GLY 26 HA2 -0.07 0.10 0.22 -0.51 4.01 3.75 2bj3D1 GLY 26 HA3 -0.13 0.14 0.94 -0.51 4.01 4.44 2bj3D1 TYR 27 H -0.05 0.29 0.13 -0.55 8.29 8.11 2bj3D1 TYR 27 HA -0.02 0.01 0.46 -0.75 4.56 4.25 2bj3D1 TYR 27 HB2 -0.09 0.13 0.06 -0.04 3.06 3.11 2bj3D1 TYR 27 HB3 -0.05 -0.14 -0.01 -0.04 2.98 2.73 2bj3D1 TYR 27 HD2 -0.05 -0.04 -0.02 -0.04 7.15 7.00 2bj3D1 TYR 27 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2bj3D1 GLU 28 H 0.13 0.06 0.19 -0.55 8.60 8.44 2bj3D1 GLU 28 HA 0.02 0.21 0.52 -0.75 4.29 4.29 2bj3D1 GLU 28 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 2bj3D1 GLU 28 HB3 0.05 -0.10 0.15 -0.04 1.99 2.05 2bj3D1 GLU 28 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 2bj3D1 GLU 28 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 2bj3D1 ASN 29 H 0.06 0.12 -0.04 -0.55 8.53 8.12 2bj3D1 ASN 29 HA -0.01 0.21 0.36 -0.75 4.76 4.57 2bj3D1 ASN 29 HB2 -0.01 -0.09 0.14 -0.04 2.88 2.88 2bj3D1 ASN 29 HB3 -0.00 0.33 0.01 -0.04 2.79 3.09 2bj3D1 ASN 29 HD21 0.00 0.03 -0.07 -0.04 7.03 6.96 2bj3D1 ASN 29 HD22 0.00 0.14 -0.09 -0.04 7.74 7.75 2bj3D1 ARG 30 H -0.02 0.25 0.12 -0.55 8.46 8.26 2bj3D1 ARG 30 HA -0.04 0.10 0.34 -0.75 4.34 3.98 2bj3D1 ARG 30 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2bj3D1 ARG 30 HB3 0.14 0.04 0.02 -0.04 1.80 1.95 2bj3D1 ARG 30 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 2bj3D1 ARG 30 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 2bj3D1 ARG 30 HD2 0.07 0.01 0.00 -0.04 3.22 3.26 2bj3D1 ARG 30 HD3 0.26 -0.00 -0.01 -0.04 3.22 3.43 2bj3D1 SER 31 H -0.02 0.12 -0.20 -0.55 8.46 7.81 2bj3D1 SER 31 HA -0.03 0.12 0.42 -0.75 4.49 4.24 2bj3D1 SER 31 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 2bj3D1 SER 31 HB3 -0.03 0.09 -0.01 -0.04 3.93 3.93 2bj3D1 GLU 32 H -0.01 0.12 -0.17 -0.55 8.60 7.99 2bj3D1 GLU 32 HA 0.02 0.11 0.45 -0.75 4.29 4.12 2bj3D1 GLU 32 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 2bj3D1 GLU 32 HB3 0.09 -0.00 0.14 -0.04 1.99 2.18 2bj3D1 GLU 32 HG2 0.22 0.04 -0.02 -0.04 2.34 2.54 2bj3D1 GLU 32 HG3 0.09 0.05 0.06 -0.04 2.34 2.51 2bj3D1 ALA 33 H -0.21 0.34 -0.19 -0.55 8.40 7.79 2bj3D1 ALA 33 HA -1.32 0.08 0.44 -0.75 4.34 2.79 2bj3D1 ALA 33 HB3 -0.53 0.03 0.05 -0.04 1.41 0.91 2bj3D1 ILE 34 H -0.03 0.53 -0.07 -0.55 8.25 8.13 2bj3D1 ILE 34 HA 0.01 0.04 0.60 -0.75 4.18 4.07 2bj3D1 ILE 34 HB -0.01 0.06 0.14 -0.04 1.89 2.04 2bj3D1 ILE 34 HG12 -0.12 -0.02 0.01 -0.04 1.49 1.32 2bj3D1 ILE 34 HG13 0.19 0.02 0.03 -0.04 1.21 1.40 2bj3D1 ILE 34 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2bj3D1 ILE 34 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.70 2bj3D1 ARG 35 H -0.01 0.59 -0.11 -0.55 8.46 8.38 2bj3D1 ARG 35 HA 0.04 0.03 0.45 -0.75 4.34 4.11 2bj3D1 ARG 35 HB2 0.03 0.09 0.16 -0.04 1.90 2.14 2bj3D1 ARG 35 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 2bj3D1 ARG 35 HG2 0.04 -0.03 0.06 -0.04 1.67 1.69 2bj3D1 ARG 35 HG3 0.01 0.34 0.15 -0.04 1.67 2.13 2bj3D1 ARG 35 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2bj3D1 ARG 35 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2bj3D1 ASP 36 H 0.00 0.36 -0.33 -0.55 8.40 7.88 2bj3D1 ASP 36 HA 0.08 0.05 0.49 -0.75 4.63 4.49 2bj3D1 ASP 36 HB2 0.04 0.14 0.17 -0.04 2.71 3.02 2bj3D1 ASP 36 HB3 0.13 -0.02 -0.02 -0.04 2.70 2.76 2bj3D1 LEU 37 H 0.02 0.36 -0.12 -0.55 8.37 8.08 2bj3D1 LEU 37 HA 0.08 0.03 0.46 -0.75 4.35 4.17 2bj3D1 LEU 37 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 2bj3D1 LEU 37 HB3 0.01 -0.03 0.05 -0.04 1.64 1.62 2bj3D1 LEU 37 HG 0.05 0.28 0.13 -0.04 1.64 2.05 2bj3D1 LEU 37 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 2bj3D1 LEU 37 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2bj3D1 ILE 38 H 0.05 0.54 -0.26 -0.55 8.25 8.03 2bj3D1 ILE 38 HA 0.13 0.02 0.53 -0.75 4.18 4.10 2bj3D1 ILE 38 HB 0.06 0.11 0.18 -0.04 1.89 2.20 2bj3D1 ILE 38 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.39 2bj3D1 ILE 38 HG13 0.00 0.14 0.06 -0.04 1.21 1.37 2bj3D1 ILE 38 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 2bj3D1 ILE 38 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 2bj3D1 ARG 39 H 0.09 0.53 -0.07 -0.55 8.46 8.45 2bj3D1 ARG 39 HA 0.09 0.02 0.47 -0.75 4.34 4.16 2bj3D1 ARG 39 HB2 0.08 0.09 0.19 -0.04 1.90 2.21 2bj3D1 ARG 39 HB3 0.06 -0.04 0.06 -0.04 1.80 1.85 2bj3D1 ARG 39 HG2 0.06 -0.06 0.07 -0.04 1.67 1.70 2bj3D1 ARG 39 HG3 0.07 0.47 0.15 -0.04 1.67 2.31 2bj3D1 ARG 39 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 2bj3D1 ARG 39 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 2bj3D1 ASP 40 H 0.11 0.48 -0.17 -0.55 8.40 8.27 2bj3D1 ASP 40 HA 0.08 0.04 0.48 -0.75 4.63 4.48 2bj3D1 ASP 40 HB2 0.12 0.10 0.11 -0.04 2.71 3.00 2bj3D1 ASP 40 HB3 0.09 -0.03 0.04 -0.04 2.70 2.76 2bj3D1 PHE 41 H 0.26 0.43 -0.19 -0.55 8.34 8.29 2bj3D1 PHE 41 HA 0.18 0.02 0.45 -0.75 4.62 4.52 2bj3D1 PHE 41 HB2 0.04 0.02 0.15 -0.04 3.15 3.32 2bj3D1 PHE 41 HB3 0.04 0.10 0.23 -0.04 3.06 3.39 2bj3D1 PHE 41 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.23 2bj3D1 PHE 41 HE2 -0.32 -0.00 -0.03 -0.04 7.38 6.98 2bj3D1 PHE 41 HZ -0.21 -0.00 -0.03 -0.04 7.32 7.03 2bj3D1 ILE 42 H 0.17 0.58 -0.16 -0.55 8.25 8.29 2bj3D1 ILE 42 HA -0.17 -0.01 0.40 -0.75 4.18 3.65 2bj3D1 ILE 42 HB 0.06 0.16 0.23 -0.04 1.89 2.30 2bj3D1 ILE 42 HG12 0.11 -0.07 0.05 -0.04 1.49 1.53 2bj3D1 ILE 42 HG13 0.21 0.27 0.14 -0.04 1.21 1.79 2bj3D1 ILE 42 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2bj3D1 ILE 42 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.88 2bj3D1 ILE 43 H 0.04 0.53 -0.08 -0.55 8.25 8.19 2bj3D1 ILE 43 HA 0.02 -0.02 0.40 -0.75 4.18 3.82 2bj3D1 ILE 43 HB 0.04 0.08 0.22 -0.04 1.89 2.19 2bj3D1 ILE 43 HG12 0.03 -0.06 0.08 -0.04 1.49 1.50 2bj3D1 ILE 43 HG13 0.04 0.22 0.16 -0.04 1.21 1.59 2bj3D1 ILE 43 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2bj3D1 ILE 43 HD13 0.04 -0.03 -0.00 -0.04 0.88 0.84 2bj3D1 ARG 44 H 0.02 0.51 -0.24 -0.55 8.46 8.20 2bj3D1 ARG 44 HA -0.04 0.04 0.59 -0.75 4.34 4.18 2bj3D1 ARG 44 HB2 0.08 0.09 0.23 -0.04 1.90 2.26 2bj3D1 ARG 44 HB3 -0.30 -0.05 0.07 -0.04 1.80 1.48 2bj3D1 ARG 44 HG2 -0.02 -0.05 0.11 -0.04 1.67 1.67 2bj3D1 ARG 44 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 2bj3D1 ARG 44 HD2 0.10 -0.01 0.05 -0.04 3.22 3.32 2bj3D1 ARG 44 HD3 0.06 -0.06 0.02 -0.04 3.22 3.21 2bj3D1 HIS 45 H -0.10 0.46 -0.09 -0.55 8.41 8.14 2bj3D1 HIS 45 HA 0.10 0.22 1.12 -0.75 4.63 5.32 2bj3D1 HIS 45 HB2 -0.69 0.06 0.05 -0.04 3.26 2.65 2bj3D1 HIS 45 HB3 -0.36 -0.10 0.14 -0.04 3.20 2.84 2bj3D1 HIS 45 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 2bj3D1 HIS 45 HE1 0.16 -0.04 0.01 -0.04 7.75 7.84 2bj3D1 GLU 46 H -0.02 0.58 0.08 -0.55 8.60 8.70 2bj3D1 GLU 46 HA -0.09 -0.02 0.45 -0.75 4.29 3.87 2bj3D1 GLU 46 HB2 0.04 0.07 0.14 -0.04 2.09 2.29 2bj3D1 GLU 46 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2bj3D1 GLU 46 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 2bj3D1 GLU 46 HG3 -0.02 0.25 0.03 -0.04 2.34 2.55 2bj3D1 TRP 47 H 0.28 0.20 -0.35 -0.55 7.97 7.54 2bj3D1 TRP 47 HA -0.03 0.01 0.20 -0.75 4.62 4.05 2bj3D1 TRP 47 HB2 -0.03 -0.05 -0.15 -0.04 3.23 2.96 2bj3D1 TRP 47 HB3 -0.05 0.02 -0.12 -0.04 3.23 3.04 2bj3D1 TRP 47 HD1 -0.14 0.17 -0.05 -0.04 7.22 7.16 2bj3D1 TRP 47 HE1 -0.21 0.06 0.06 -0.04 10.20 10.08 2bj3D1 TRP 47 HE3 -0.02 -0.04 -0.25 -0.04 7.59 7.24 2bj3D1 TRP 47 HZ2 -0.02 -0.01 -0.09 -0.04 7.44 7.29 2bj3D1 TRP 47 HZ3 -0.02 0.00 -0.09 -0.04 7.13 6.99 2bj3D1 TRP 47 HH2 -0.01 -0.03 -0.20 -0.04 7.19 6.91 2bj3D1 GLU 48 H -0.84 0.50 -0.57 -0.55 8.60 7.14 2bj3D1 GLU 48 HA -0.84 0.03 0.48 -0.75 4.29 3.21 2bj3D1 GLU 48 HB2 -0.67 0.20 0.12 -0.04 2.09 1.69 2bj3D1 GLU 48 HB3 -0.49 -0.08 -0.01 -0.04 1.99 1.37 2bj3D1 GLU 48 HG2 -1.29 -0.03 -0.02 -0.04 2.34 0.96 2bj3D1 GLU 48 HG3 -3.07 -0.03 -0.08 -0.04 2.34 -0.88 2bj3D1 VAL 49 H -0.22 0.42 0.01 -0.55 8.24 7.90 2bj3D1 VAL 49 HA -0.11 -0.07 0.45 -0.75 4.13 3.64 2bj3D1 VAL 49 HB -0.06 0.09 0.15 -0.04 2.12 2.26 2bj3D1 VAL 49 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.79 2bj3D1 VAL 49 HG23 -0.09 -0.01 0.10 -0.04 0.95 0.91 2bj3D1 GLY 50 H -0.06 0.02 0.21 -0.55 8.43 8.06 2bj3D1 GLY 50 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 2bj3D1 GLY 50 HA3 -0.02 0.04 0.47 -0.51 4.01 4.00 2bj3D1 ASN 51 H 0.01 0.11 0.05 -0.55 8.53 8.15 2bj3D1 ASN 51 HA 0.03 0.20 0.83 -0.75 4.76 5.07 2bj3D1 ASN 51 HB2 0.01 0.08 -0.06 -0.04 2.88 2.87 2bj3D1 ASN 51 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 2bj3D1 ASN 51 HD21 0.03 -0.03 0.04 -0.04 7.03 7.04 2bj3D1 ASN 51 HD22 0.02 0.04 0.08 -0.04 7.74 7.83 2bj3D1 GLU 52 H 0.06 0.33 0.01 -0.55 8.60 8.45 2bj3D1 GLU 52 HA 0.04 0.16 0.83 -0.75 4.29 4.56 2bj3D1 GLU 52 HB2 0.07 0.09 0.01 -0.04 2.09 2.22 2bj3D1 GLU 52 HB3 0.04 0.02 0.16 -0.04 1.99 2.17 2bj3D1 GLU 52 HG2 0.03 -0.08 -0.12 -0.04 2.34 2.13 2bj3D1 GLU 52 HG3 0.03 0.10 -0.01 -0.04 2.34 2.42 2bj3D1 GLU 53 H 0.04 0.17 0.18 -0.55 8.60 8.44 2bj3D1 GLU 53 HA 0.05 0.13 0.54 -0.75 4.29 4.25 2bj3D1 GLU 53 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2bj3D1 GLU 53 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 2bj3D1 GLU 53 HG2 0.02 0.11 0.01 -0.04 2.34 2.43 2bj3D1 GLU 53 HG3 0.02 -0.12 -0.11 -0.04 2.34 2.09 2bj3D1 VAL 54 H 0.04 0.95 0.48 -0.55 8.24 9.16 2bj3D1 VAL 54 HA 0.00 0.17 1.09 -0.75 4.13 4.64 2bj3D1 VAL 54 HB -0.15 -0.00 -0.04 -0.04 2.12 1.89 2bj3D1 VAL 54 HG13 0.30 0.02 -0.30 -0.04 0.97 0.94 2bj3D1 VAL 54 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2bj3D1 ALA 55 H -0.11 0.57 0.40 -0.55 8.40 8.71 2bj3D1 ALA 55 HA -0.10 0.26 0.95 -0.75 4.34 4.70 2bj3D1 ALA 55 HB3 -0.05 0.00 0.11 -0.04 1.41 1.42 2bj3D1 GLY 56 H -0.11 0.63 0.45 -0.55 8.43 8.84 2bj3D1 GLY 56 HA2 -0.12 -0.02 0.44 -0.51 4.01 3.80 2bj3D1 GLY 56 HA3 -0.22 0.23 0.90 -0.51 4.01 4.41 2bj3D1 THR 57 H -0.15 0.55 0.42 -0.55 8.28 8.55 2bj3D1 THR 57 HA -0.08 0.38 1.26 -0.75 4.39 5.20 2bj3D1 THR 57 HB -0.04 -0.06 -0.05 -0.04 4.32 4.13 2bj3D1 THR 57 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 2bj3D1 ILE 58 H -0.04 0.49 0.31 -0.55 8.25 8.47 2bj3D1 ILE 58 HA -0.04 0.26 1.01 -0.75 4.18 4.66 2bj3D1 ILE 58 HB -0.02 -0.06 0.21 -0.04 1.89 1.97 2bj3D1 ILE 58 HG12 -0.07 0.03 -0.16 -0.04 1.49 1.25 2bj3D1 ILE 58 HG13 -0.08 0.00 -0.25 -0.04 1.21 0.83 2bj3D1 ILE 58 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 2bj3D1 ILE 58 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.62 2bj3D1 THR 59 H -0.00 0.60 0.27 -0.55 8.28 8.60 2bj3D1 THR 59 HA 0.03 0.25 1.05 -0.75 4.39 4.97 2bj3D1 THR 59 HB 0.02 -0.04 0.17 -0.04 4.32 4.42 2bj3D1 THR 59 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2bj3D1 ILE 60 H 0.08 0.66 0.44 -0.55 8.25 8.88 2bj3D1 ILE 60 HA 0.10 0.16 0.97 -0.75 4.18 4.65 2bj3D1 ILE 60 HB 0.12 0.13 0.08 -0.04 1.89 2.18 2bj3D1 ILE 60 HG12 0.11 0.07 0.01 -0.04 1.49 1.64 2bj3D1 ILE 60 HG13 0.26 -0.12 -0.11 -0.04 1.21 1.20 2bj3D1 ILE 60 HG23 0.05 -0.01 -0.27 -0.04 0.93 0.66 2bj3D1 ILE 60 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 2bj3D1 VAL 61 H 0.13 0.37 0.25 -0.55 8.24 8.44 2bj3D1 VAL 61 HA 0.02 0.42 1.17 -0.75 4.13 4.98 2bj3D1 VAL 61 HB 0.05 -0.00 0.02 -0.04 2.12 2.15 2bj3D1 VAL 61 HG13 0.16 -0.03 0.09 -0.04 0.97 1.14 2bj3D1 VAL 61 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2bj3D1 TYR 62 H -0.28 0.47 0.42 -0.55 8.29 8.36 2bj3D1 TYR 62 HA -0.01 0.17 0.83 -0.75 4.56 4.79 2bj3D1 TYR 62 HB2 0.01 0.11 -0.16 -0.04 3.06 2.98 2bj3D1 TYR 62 HB3 0.01 0.03 -0.34 -0.04 2.98 2.64 2bj3D1 TYR 62 HD2 0.05 0.05 -0.40 -0.04 7.15 6.81 2bj3D1 TYR 62 HE2 0.10 0.01 -0.30 -0.04 6.85 6.62 2bj3D1 ASN 63 H 0.17 0.37 0.26 -0.55 8.53 8.78 2bj3D1 ASN 63 HA -0.12 0.09 0.76 -0.75 4.76 4.75 2bj3D1 ASN 63 HB2 -0.30 -0.09 -0.09 -0.04 2.88 2.36 2bj3D1 ASN 63 HB3 -0.10 0.37 -0.42 -0.04 2.79 2.60 2bj3D1 ASN 63 HD21 -0.05 -0.04 0.03 -0.04 7.03 6.94 2bj3D1 ASN 63 HD22 -0.03 0.09 0.10 -0.04 7.74 7.86 2bj3D1 HIS 64 H -0.54 0.19 -0.04 -0.55 8.41 7.47 2bj3D1 HIS 64 HA 0.13 0.17 0.80 -0.75 4.63 4.98 2bj3D1 HIS 64 HB2 0.10 0.03 -0.06 -0.04 3.26 3.29 2bj3D1 HIS 64 HB3 0.13 0.05 -0.50 -0.04 3.20 2.83 2bj3D1 HIS 64 HD2 0.10 -0.01 0.06 -0.04 6.97 7.08 2bj3D1 HIS 64 HE1 -0.32 -0.05 -0.31 -0.04 7.75 7.03 2bj3D1 GLY 67 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 2bj3D1 GLY 67 HA3 0.06 0.05 0.25 -0.51 4.01 3.86 2bj3D1 ASP 68 H 0.04 0.19 0.09 -0.55 8.40 8.18 2bj3D1 ASP 68 HA 0.01 0.08 0.43 -0.75 4.63 4.39 2bj3D1 ASP 68 HB2 0.01 0.05 0.03 -0.04 2.71 2.76 2bj3D1 ASP 68 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 2bj3D1 VAL 69 H 0.01 0.14 -0.10 -0.55 8.24 7.75 2bj3D1 VAL 69 HA -0.06 0.14 0.55 -0.75 4.13 4.00 2bj3D1 VAL 69 HB -0.03 0.34 0.19 -0.04 2.12 2.57 2bj3D1 VAL 69 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2bj3D1 VAL 69 HG23 -0.27 -0.02 -0.24 -0.04 0.95 0.39 2bj3D1 VAL 70 H -0.03 0.17 -0.27 -0.55 8.24 7.56 2bj3D1 VAL 70 HA -0.19 0.04 0.29 -0.75 4.13 3.53 2bj3D1 VAL 70 HB 0.00 0.11 0.08 -0.04 2.12 2.28 2bj3D1 VAL 70 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2bj3D1 VAL 70 HG23 0.12 -0.00 -0.06 -0.04 0.95 0.96 2bj3D1 LYS 71 H -0.03 0.53 -0.35 -0.55 8.42 8.01 2bj3D1 LYS 71 HA -0.02 0.07 0.61 -0.75 4.32 4.22 2bj3D1 LYS 71 HB2 -0.01 0.02 0.05 -0.04 1.87 1.90 2bj3D1 LYS 71 HB3 -0.01 0.11 0.06 -0.04 1.79 1.92 2bj3D1 LYS 71 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 2bj3D1 LYS 71 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.45 2bj3D1 LYS 71 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2bj3D1 LYS 71 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2bj3D1 LYS 71 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2bj3D1 LYS 71 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2bj3D1 ALA 72 H -0.04 0.23 -0.31 -0.55 8.40 7.72 2bj3D1 ALA 72 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2bj3D1 ALA 72 HB3 -0.04 0.05 0.16 -0.04 1.41 1.54 2bj3D1 LEU 73 H -0.09 0.59 -0.18 -0.55 8.37 8.14 2bj3D1 LEU 73 HA -0.05 0.07 0.36 -0.75 4.35 3.98 2bj3D1 LEU 73 HB2 -0.14 0.06 0.01 -0.04 1.64 1.52 2bj3D1 LEU 73 HB3 -0.09 -0.03 -0.12 -0.04 1.64 1.37 2bj3D1 LEU 73 HG -0.26 0.14 -0.11 -0.04 1.64 1.36 2bj3D1 LEU 73 HD13 -0.50 -0.03 -0.20 -0.04 0.93 0.17 2bj3D1 LEU 73 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 2bj3D1 LEU 74 H -0.04 0.29 -0.39 -0.55 8.37 7.69 2bj3D1 LEU 74 HA -0.00 0.05 0.36 -0.75 4.35 4.01 2bj3D1 LEU 74 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 2bj3D1 LEU 74 HB3 -0.01 0.08 0.19 -0.04 1.64 1.86 2bj3D1 LEU 74 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 2bj3D1 LEU 74 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2bj3D1 LEU 74 HD23 0.00 -0.02 -0.30 -0.04 0.89 0.54 2bj3D1 ASP 75 H 0.02 0.61 -0.06 -0.55 8.40 8.43 2bj3D1 ASP 75 HA 0.11 -0.00 0.34 -0.75 4.63 4.32 2bj3D1 ASP 75 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 2bj3D1 ASP 75 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 2bj3D1 LEU 76 H 0.04 0.43 -0.51 -0.55 8.37 7.79 2bj3D1 LEU 76 HA 0.11 -0.00 0.48 -0.75 4.35 4.18 2bj3D1 LEU 76 HB2 0.04 0.09 0.06 -0.04 1.64 1.79 2bj3D1 LEU 76 HB3 0.03 0.12 0.02 -0.04 1.64 1.77 2bj3D1 LEU 76 HG 0.19 -0.08 0.04 -0.04 1.64 1.74 2bj3D1 LEU 76 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 2bj3D1 LEU 76 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 2bj3D1 GLN 77 H 0.07 0.50 -0.30 -0.55 8.47 8.19 2bj3D1 GLN 77 HA 0.10 0.01 0.38 -0.75 4.36 4.09 2bj3D1 GLN 77 HB2 0.03 0.05 0.07 -0.04 2.15 2.27 2bj3D1 GLN 77 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 2bj3D1 GLN 77 HG2 0.04 0.02 -0.11 -0.04 2.40 2.31 2bj3D1 GLN 77 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.31 2bj3D1 GLN 77 HE21 0.01 -0.10 -0.06 -0.04 6.97 6.78 2bj3D1 GLN 77 HE22 0.02 0.10 -0.14 -0.04 7.69 7.63 2bj3D1 HIS 78 H 0.16 0.30 -0.45 -0.55 8.41 7.87 2bj3D1 HIS 78 HA 0.01 0.06 0.47 -0.75 4.63 4.42 2bj3D1 HIS 78 HB2 0.01 -0.03 0.02 -0.04 3.26 3.22 2bj3D1 HIS 78 HB3 0.00 0.22 0.15 -0.04 3.20 3.53 2bj3D1 HIS 78 HD2 -0.01 -0.00 0.09 -0.04 6.97 7.01 2bj3D1 HIS 78 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2bj3D1 GLU 79 H 0.07 0.34 -0.13 -0.55 8.60 8.34 2bj3D1 GLU 79 HA -0.21 -0.00 0.37 -0.75 4.29 3.70 2bj3D1 GLU 79 HB2 0.05 0.13 0.10 -0.04 2.09 2.33 2bj3D1 GLU 79 HB3 -0.34 -0.07 0.04 -0.04 1.99 1.58 2bj3D1 GLU 79 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.18 2bj3D1 GLU 79 HG3 0.03 0.27 0.17 -0.04 2.34 2.77 2bj3D1 TYR 80 H 0.23 0.39 -0.39 -0.55 8.29 7.98 2bj3D1 TYR 80 HA 0.01 0.12 0.90 -0.75 4.56 4.84 2bj3D1 TYR 80 HB2 0.01 0.13 0.11 -0.04 3.06 3.26 2bj3D1 TYR 80 HB3 0.01 -0.17 0.13 -0.04 2.98 2.91 2bj3D1 TYR 80 HD2 0.01 0.14 0.01 -0.04 7.15 7.27 2bj3D1 TYR 80 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2bj3D1 LEU 81 H 0.03 0.36 -0.37 -0.55 8.37 7.84 2bj3D1 LEU 81 HA 0.07 0.20 0.39 -0.75 4.35 4.26 2bj3D1 LEU 81 HB2 0.09 0.20 0.14 -0.04 1.64 2.03 2bj3D1 LEU 81 HB3 0.04 -0.10 0.06 -0.04 1.64 1.60 2bj3D1 LEU 81 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2bj3D1 LEU 81 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 2bj3D1 LEU 81 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2bj3D1 ASP 82 H 0.05 0.00 -0.27 -0.55 8.40 7.63 2bj3D1 ASP 82 HA 0.03 0.17 0.58 -0.75 4.63 4.66 2bj3D1 ASP 82 HB2 0.04 -0.06 0.06 -0.04 2.71 2.71 2bj3D1 ASP 82 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 2bj3D1 GLU 83 H 0.11 0.07 -0.11 -0.55 8.60 8.12 2bj3D1 GLU 83 HA 0.04 0.42 0.93 -0.75 4.29 4.93 2bj3D1 GLU 83 HB2 0.04 -0.05 -0.07 -0.04 2.09 1.96 2bj3D1 GLU 83 HB3 0.07 -0.06 0.05 -0.04 1.99 2.01 2bj3D1 GLU 83 HG2 0.26 0.15 0.07 -0.04 2.34 2.78 2bj3D1 GLU 83 HG3 0.22 -0.04 -0.07 -0.04 2.34 2.41 2bj3D1 ILE 84 H 0.08 0.47 -0.10 -0.55 8.25 8.14 2bj3D1 ILE 84 HA 0.01 0.14 1.00 -0.75 4.18 4.58 2bj3D1 ILE 84 HB 0.07 0.18 0.10 -0.04 1.89 2.20 2bj3D1 ILE 84 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.29 2bj3D1 ILE 84 HG13 0.05 -0.09 -0.12 -0.04 1.21 1.02 2bj3D1 ILE 84 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 2bj3D1 ILE 84 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 2bj3D1 ILE 85 H 0.00 0.51 0.29 -0.55 8.25 8.50 2bj3D1 ILE 85 HA 0.01 0.15 0.56 -0.75 4.18 4.15 2bj3D1 ILE 85 HB -0.01 -0.04 0.09 -0.04 1.89 1.90 2bj3D1 ILE 85 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 2bj3D1 ILE 85 HG13 0.00 0.07 -0.10 -0.04 1.21 1.14 2bj3D1 ILE 85 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2bj3D1 ILE 85 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.65 2bj3D1 SER 86 H 0.00 0.33 0.26 -0.55 8.46 8.51 2bj3D1 SER 86 HA 0.01 0.12 0.39 -0.75 4.49 4.26 2bj3D1 SER 86 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 2bj3D1 SER 86 HB3 0.01 0.22 -0.06 -0.04 3.93 4.06 2bj3D1 SER 87 H 0.02 0.27 0.19 -0.55 8.46 8.39 2bj3D1 SER 87 HA 0.02 0.25 1.10 -0.75 4.49 5.10 2bj3D1 SER 87 HB2 0.04 0.02 -0.07 -0.04 3.95 3.90 2bj3D1 SER 87 HB3 0.02 0.02 -0.13 -0.04 3.93 3.80 2bj3D1 LEU 88 H 0.04 0.75 0.40 -0.55 8.37 9.01 2bj3D1 LEU 88 HA 0.06 0.14 0.92 -0.75 4.35 4.71 2bj3D1 LEU 88 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2bj3D1 LEU 88 HB3 0.03 -0.07 0.17 -0.04 1.64 1.72 2bj3D1 LEU 88 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 2bj3D1 LEU 88 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2bj3D1 LEU 88 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2bj3D1 HIS 89 H 0.13 0.21 0.19 -0.55 8.41 8.40 2bj3D1 HIS 89 HA 0.05 0.37 1.15 -0.75 4.63 5.45 2bj3D1 HIS 89 HB2 0.07 0.01 -0.06 -0.04 3.26 3.24 2bj3D1 HIS 89 HB3 0.05 -0.02 0.15 -0.04 3.20 3.33 2bj3D1 HIS 89 HD2 0.16 0.07 -0.14 -0.04 6.97 7.01 2bj3D1 HIS 89 HE1 0.10 -0.01 -0.11 -0.04 7.75 7.69 2bj3D1 VAL 90 H -0.24 0.82 0.34 -0.55 8.24 8.61 2bj3D1 VAL 90 HA -0.17 0.18 0.99 -0.75 4.13 4.38 2bj3D1 VAL 90 HB -0.09 -0.04 0.09 -0.04 2.12 2.04 2bj3D1 VAL 90 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 2bj3D1 VAL 90 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.69 2bj3D1 HIS 91 H -0.09 0.20 0.10 -0.55 8.41 8.08 2bj3D1 HIS 91 HA -0.22 -0.02 0.64 -0.75 4.63 4.28 2bj3D1 HIS 91 HB2 -0.13 -0.03 0.15 -0.04 3.26 3.21 2bj3D1 HIS 91 HB3 -0.09 0.05 0.20 -0.04 3.20 3.32 2bj3D1 HIS 91 HD2 -0.05 0.17 -0.18 -0.04 6.97 6.86 2bj3D1 HIS 91 HE1 -0.77 -0.03 -0.03 -0.04 7.75 6.87 2bj3D1 MET 92 H -0.18 0.12 0.37 -0.55 8.47 8.23 2bj3D1 MET 92 HA -0.03 0.01 0.33 -0.75 4.52 4.08 2bj3D1 MET 92 HB2 -0.09 -0.02 -0.02 -0.04 2.15 1.98 2bj3D1 MET 92 HB3 -0.07 -0.04 0.12 -0.04 2.03 2.01 2bj3D1 MET 92 HG2 -0.01 -0.01 -0.16 -0.04 2.63 2.40 2bj3D1 MET 92 HG3 -0.03 0.01 -0.05 -0.04 2.56 2.45 2bj3D1 MET 92 HE3 -0.04 0.01 -0.16 -0.04 2.10 1.86 2bj3D1 ASP 93 H -0.01 0.15 0.09 -0.55 8.40 8.09 2bj3D1 ASP 93 HA 0.04 0.29 0.87 -0.75 4.63 5.07 2bj3D1 ASP 93 HB2 0.01 -0.10 0.23 -0.04 2.71 2.81 2bj3D1 ASP 93 HB3 0.01 0.09 0.00 -0.04 2.70 2.77 2bj3D1 GLU 94 H -0.02 0.09 0.16 -0.55 8.60 8.29 2bj3D1 GLU 94 HA 0.07 0.25 0.74 -0.75 4.29 4.60 2bj3D1 GLU 94 HB2 -0.27 -0.03 0.11 -0.04 2.09 1.85 2bj3D1 GLU 94 HB3 -0.32 0.05 0.06 -0.04 1.99 1.75 2bj3D1 GLU 94 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.30 2bj3D1 GLU 94 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 2bj3D1 HIS 95 H -0.03 0.03 0.03 -0.55 8.41 7.89 2bj3D1 HIS 95 HA -0.28 0.24 0.89 -0.75 4.63 4.72 2bj3D1 HIS 95 HB2 -0.05 -0.01 0.08 -0.04 3.26 3.25 2bj3D1 HIS 95 HB3 -0.10 0.03 0.19 -0.04 3.20 3.28 2bj3D1 HIS 95 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2bj3D1 HIS 95 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 2bj3D1 ASN 96 H -0.01 0.22 -0.32 -0.55 8.53 7.87 2bj3D1 ASN 96 HA -0.12 0.27 0.64 -0.75 4.76 4.79 2bj3D1 ASN 96 HB2 -0.03 -0.19 -0.00 -0.04 2.88 2.62 2bj3D1 ASN 96 HB3 -0.06 0.08 -0.02 -0.04 2.79 2.74 2bj3D1 ASN 96 HD21 0.03 0.05 -0.09 -0.04 7.03 6.97 2bj3D1 ASN 96 HD22 0.02 -0.11 -0.12 -0.04 7.74 7.49 2bj3D1 CYS 97 H -0.38 0.87 0.47 -0.55 8.50 8.91 2bj3D1 CYS 97 HA -0.35 -0.00 1.07 -0.75 4.58 4.54 2bj3D1 CYS 97 HB2 -1.15 0.05 -0.02 -0.04 2.97 1.81 2bj3D1 CYS 97 HB3 -0.23 0.06 -0.08 -0.04 2.97 2.68 2bj3D1 LEU 98 H -0.26 0.72 0.41 -0.55 8.37 8.69 2bj3D1 LEU 98 HA -0.04 0.28 1.14 -0.75 4.35 4.99 2bj3D1 LEU 98 HB2 -0.07 -0.06 0.03 -0.04 1.64 1.50 2bj3D1 LEU 98 HB3 -0.08 -0.04 0.22 -0.04 1.64 1.69 2bj3D1 LEU 98 HG -0.00 0.00 -0.15 -0.04 1.64 1.45 2bj3D1 LEU 98 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 2bj3D1 LEU 98 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2bj3D1 GLU 99 H 0.10 0.59 0.36 -0.55 8.60 9.10 2bj3D1 GLU 99 HA 0.15 0.37 1.11 -0.75 4.29 5.17 2bj3D1 GLU 99 HB2 0.29 0.02 0.06 -0.04 2.09 2.42 2bj3D1 GLU 99 HB3 0.14 0.02 -0.10 -0.04 1.99 2.01 2bj3D1 GLU 99 HG2 0.55 0.02 -0.23 -0.04 2.34 2.64 2bj3D1 GLU 99 HG3 0.52 -0.04 -0.20 -0.04 2.34 2.58 2bj3D1 VAL 100 H 0.06 0.68 0.35 -0.55 8.24 8.78 2bj3D1 VAL 100 HA 0.02 0.20 0.96 -0.75 4.13 4.55 2bj3D1 VAL 100 HB 0.01 -0.09 0.17 -0.04 2.12 2.17 2bj3D1 VAL 100 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.82 2bj3D1 VAL 100 HG23 0.01 0.02 -0.08 -0.04 0.95 0.87 2bj3D1 ILE 101 H 0.00 0.49 0.24 -0.55 8.25 8.44 2bj3D1 ILE 101 HA 0.01 0.20 1.16 -0.75 4.18 4.79 2bj3D1 ILE 101 HB -0.01 -0.04 0.18 -0.04 1.89 1.97 2bj3D1 ILE 101 HG12 0.02 -0.01 -0.21 -0.04 1.49 1.26 2bj3D1 ILE 101 HG13 0.03 0.04 -0.25 -0.04 1.21 0.99 2bj3D1 ILE 101 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 2bj3D1 ILE 101 HD13 0.00 0.00 -0.12 -0.04 0.88 0.72 2bj3D1 VAL 102 H -0.01 0.60 0.38 -0.55 8.24 8.67 2bj3D1 VAL 102 HA -0.04 0.22 0.93 -0.75 4.13 4.49 2bj3D1 VAL 102 HB -0.01 -0.07 0.24 -0.04 2.12 2.23 2bj3D1 VAL 102 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 2bj3D1 VAL 102 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.84 2bj3D1 VAL 103 H -0.07 0.63 0.47 -0.55 8.24 8.72 2bj3D1 VAL 103 HA -0.03 0.26 1.22 -0.75 4.13 4.83 2bj3D1 VAL 103 HB -0.05 0.03 0.01 -0.04 2.12 2.06 2bj3D1 VAL 103 HG13 -0.05 -0.02 -0.33 -0.04 0.97 0.53 2bj3D1 VAL 103 HG23 -0.12 -0.02 -0.22 -0.04 0.95 0.55 2bj3D1 LYS 104 H -0.02 0.72 0.36 -0.55 8.42 8.93 2bj3D1 LYS 104 HA -0.04 0.24 0.94 -0.75 4.32 4.70 2bj3D1 LYS 104 HB2 -0.03 -0.00 -0.00 -0.04 1.87 1.80 2bj3D1 LYS 104 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 2bj3D1 LYS 104 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.21 2bj3D1 LYS 104 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2bj3D1 LYS 104 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2bj3D1 LYS 104 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2bj3D1 LYS 104 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.88 2bj3D1 LYS 104 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2bj3D1 GLY 105 H -0.01 0.79 0.41 -0.55 8.43 9.07 2bj3D1 GLY 105 HA2 0.02 0.04 0.32 -0.51 4.01 3.89 2bj3D1 GLY 105 HA3 0.03 0.09 0.67 -0.51 4.01 4.29 2bj3D1 GLU 106 H 0.05 0.14 0.15 -0.55 8.60 8.40 2bj3D1 GLU 106 HA 0.06 0.18 0.35 -0.75 4.29 4.13 2bj3D1 GLU 106 HB2 0.06 -0.08 0.16 -0.04 2.09 2.20 2bj3D1 GLU 106 HB3 0.06 -0.05 -0.00 -0.04 1.99 1.96 2bj3D1 GLU 106 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 2bj3D1 GLU 106 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 2bj3D1 ALA 107 H 0.11 0.80 0.26 -0.55 8.40 9.03 2bj3D1 ALA 107 HA 0.33 0.01 0.28 -0.75 4.34 4.20 2bj3D1 ALA 107 HB3 0.20 0.04 0.11 -0.04 1.41 1.71 2bj3D1 LYS 108 H 0.08 0.07 -0.30 -0.55 8.42 7.71 2bj3D1 LYS 108 HA 0.05 0.13 0.40 -0.75 4.32 4.14 2bj3D1 LYS 108 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 2bj3D1 LYS 108 HB3 0.04 0.02 -0.03 -0.04 1.79 1.78 2bj3D1 LYS 108 HG2 0.01 0.06 0.02 -0.04 1.46 1.52 2bj3D1 LYS 108 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2bj3D1 LYS 108 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 2bj3D1 LYS 108 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2bj3D1 LYS 108 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2bj3D1 LYS 108 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2bj3D1 LYS 109 H 0.09 0.27 -0.17 -0.55 8.42 8.05 2bj3D1 LYS 109 HA 0.11 0.10 0.56 -0.75 4.32 4.33 2bj3D1 LYS 109 HB2 0.10 0.06 0.09 -0.04 1.87 2.08 2bj3D1 LYS 109 HB3 0.19 0.01 0.01 -0.04 1.79 1.96 2bj3D1 LYS 109 HG2 0.14 0.04 0.01 -0.04 1.46 1.60 2bj3D1 LYS 109 HG3 0.09 -0.06 0.01 -0.04 1.46 1.46 2bj3D1 LYS 109 HD2 0.09 -0.05 0.05 -0.04 1.69 1.74 2bj3D1 LYS 109 HD3 0.14 0.03 0.02 -0.04 1.68 1.82 2bj3D1 LYS 109 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 2bj3D1 LYS 109 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2bj3D1 ILE 110 H 0.10 0.48 -0.23 -0.55 8.25 8.05 2bj3D1 ILE 110 HA -0.03 0.03 0.27 -0.75 4.18 3.69 2bj3D1 ILE 110 HB 0.26 0.14 -0.03 -0.04 1.89 2.21 2bj3D1 ILE 110 HG12 0.07 0.17 -0.34 -0.04 1.49 1.34 2bj3D1 ILE 110 HG13 -0.02 0.03 -0.30 -0.04 1.21 0.87 2bj3D1 ILE 110 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.52 2bj3D1 ILE 110 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.49 2bj3D1 LYS 111 H 0.18 0.60 -0.19 -0.55 8.42 8.45 2bj3D1 LYS 111 HA 0.23 0.02 0.36 -0.75 4.32 4.17 2bj3D1 LYS 111 HB2 0.06 0.09 0.06 -0.04 1.87 2.04 2bj3D1 LYS 111 HB3 0.04 -0.05 0.02 -0.04 1.79 1.75 2bj3D1 LYS 111 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.33 2bj3D1 LYS 111 HG3 0.16 0.43 0.05 -0.04 1.46 2.06 2bj3D1 LYS 111 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 2bj3D1 LYS 111 HD3 -0.15 -0.06 -0.01 -0.04 1.68 1.42 2bj3D1 LYS 111 HE2 -0.62 -0.11 0.03 -0.04 2.99 2.25 2bj3D1 LYS 111 HE3 -0.13 -0.06 -0.12 -0.04 2.99 2.63 2bj3D1 MET 112 H 0.04 0.26 -0.50 -0.55 8.47 7.72 2bj3D1 MET 112 HA 0.02 0.02 0.39 -0.75 4.52 4.20 2bj3D1 MET 112 HB2 0.06 0.10 0.15 -0.04 2.15 2.42 2bj3D1 MET 112 HB3 0.03 0.13 0.17 -0.04 2.03 2.33 2bj3D1 MET 112 HG2 0.11 -0.00 -0.18 -0.04 2.63 2.51 2bj3D1 MET 112 HG3 0.06 -0.03 0.01 -0.04 2.56 2.56 2bj3D1 MET 112 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 2bj3D1 ILE 113 H -0.18 0.63 -0.06 -0.55 8.25 8.10 2bj3D1 ILE 113 HA -0.39 0.02 0.32 -0.75 4.18 3.38 2bj3D1 ILE 113 HB -0.20 0.06 0.03 -0.04 1.89 1.74 2bj3D1 ILE 113 HG12 -1.86 -0.04 -0.02 -0.04 1.49 -0.48 2bj3D1 ILE 113 HG13 -0.50 0.39 0.07 -0.04 1.21 1.13 2bj3D1 ILE 113 HG23 -0.26 -0.01 -0.16 -0.04 0.93 0.47 2bj3D1 ILE 113 HD13 -0.20 -0.03 -0.13 -0.04 0.88 0.48 2bj3D1 ALA 114 H -0.03 0.58 -0.29 -0.55 8.40 8.11 2bj3D1 ALA 114 HA -0.01 -0.02 0.29 -0.75 4.34 3.85 2bj3D1 ALA 114 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 2bj3D1 ASP 115 H 0.02 0.63 -0.10 -0.55 8.40 8.40 2bj3D1 ASP 115 HA 0.03 -0.03 0.34 -0.75 4.63 4.22 2bj3D1 ASP 115 HB2 0.02 0.10 0.09 -0.04 2.71 2.88 2bj3D1 ASP 115 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 2bj3D1 LYS 116 H -0.02 0.47 -0.44 -0.55 8.42 7.89 2bj3D1 LYS 116 HA 0.01 0.01 0.37 -0.75 4.32 3.96 2bj3D1 LYS 116 HB2 -0.04 0.17 0.11 -0.04 1.87 2.08 2bj3D1 LYS 116 HB3 0.02 -0.08 -0.04 -0.04 1.79 1.65 2bj3D1 LYS 116 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 2bj3D1 LYS 116 HG3 0.02 0.27 0.02 -0.04 1.46 1.73 2bj3D1 LYS 116 HD2 0.12 -0.01 -0.09 -0.04 1.69 1.66 2bj3D1 LYS 116 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 2bj3D1 LYS 116 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 2bj3D1 LYS 116 HE3 0.13 -0.01 -0.07 -0.04 2.99 2.99 2bj3D1 LEU 117 H -0.02 0.49 -0.16 -0.55 8.37 8.13 2bj3D1 LEU 117 HA -0.02 0.02 0.46 -0.75 4.35 4.05 2bj3D1 LEU 117 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 2bj3D1 LEU 117 HB3 -0.00 -0.07 -0.11 -0.04 1.64 1.41 2bj3D1 LEU 117 HG -0.05 0.14 -0.09 -0.04 1.64 1.60 2bj3D1 LEU 117 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2bj3D1 LEU 117 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 2bj3D1 LEU 118 H 0.02 0.64 0.01 -0.55 8.37 8.49 2bj3D1 LEU 118 HA 0.03 0.03 0.30 -0.75 4.35 3.95 2bj3D1 LEU 118 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 2bj3D1 LEU 118 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 2bj3D1 LEU 118 HG 0.04 0.20 -0.02 -0.04 1.64 1.82 2bj3D1 LEU 118 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2bj3D1 LEU 118 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.73 2bj3D1 SER 119 H 0.01 0.40 -0.48 -0.55 8.46 7.84 2bj3D1 SER 119 HA 0.01 0.09 0.63 -0.75 4.49 4.46 2bj3D1 SER 119 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 2bj3D1 SER 119 HB3 0.01 -0.12 0.15 -0.04 3.93 3.93 2bj3D1 LEU 120 H -0.00 0.39 -0.70 -0.55 8.37 7.52 2bj3D1 LEU 120 HA -0.01 0.08 0.86 -0.75 4.35 4.54 2bj3D1 LEU 120 HB2 -0.02 0.25 0.09 -0.04 1.64 1.92 2bj3D1 LEU 120 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.54 2bj3D1 LEU 120 HG -0.04 -0.05 -0.06 -0.04 1.64 1.44 2bj3D1 LEU 120 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2bj3D1 LEU 120 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 2bj3D1 LYS 121 H -0.01 0.14 0.12 -0.55 8.42 8.12 2bj3D1 LYS 121 HA -0.00 0.06 0.44 -0.75 4.32 4.06 2bj3D1 LYS 121 HB2 -0.00 0.05 0.12 -0.04 1.87 1.99 2bj3D1 LYS 121 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 2bj3D1 LYS 121 HG2 0.00 -0.03 -0.22 -0.04 1.46 1.17 2bj3D1 LYS 121 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 2bj3D1 LYS 121 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 2bj3D1 LYS 121 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2bj3D1 LYS 121 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 2bj3D1 LYS 121 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2bj3D1 GLY 122 H 0.00 0.24 0.19 -0.55 8.43 8.32 2bj3D1 GLY 122 HA2 0.03 -0.03 0.39 -0.51 4.01 3.90 2bj3D1 GLY 122 HA3 0.04 0.14 0.91 -0.51 4.01 4.58 2bj3D1 VAL 123 H 0.01 0.49 -0.18 -0.55 8.24 8.01 2bj3D1 VAL 123 HA 0.12 -0.01 0.63 -0.75 4.13 4.12 2bj3D1 VAL 123 HB 0.01 0.19 0.20 -0.04 2.12 2.48 2bj3D1 VAL 123 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.73 2bj3D1 VAL 123 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2bj3D1 LYS 124 H 0.03 0.39 0.55 -0.55 8.42 8.84 2bj3D1 LYS 124 HA -0.17 0.04 0.53 -0.75 4.32 3.96 2bj3D1 LYS 124 HB2 -0.10 -0.02 0.15 -0.04 1.87 1.85 2bj3D1 LYS 124 HB3 -0.36 -0.06 0.06 -0.04 1.79 1.39 2bj3D1 LYS 124 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.37 2bj3D1 LYS 124 HG3 -0.01 0.07 0.18 -0.04 1.46 1.66 2bj3D1 LYS 124 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 2bj3D1 LYS 124 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 2bj3D1 LYS 124 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 2bj3D1 LYS 124 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2bj3D1 HIS 125 H 0.03 0.28 0.28 -0.55 8.41 8.46 2bj3D1 HIS 125 HA 0.04 0.24 0.75 -0.75 4.63 4.91 2bj3D1 HIS 125 HB2 0.03 -0.09 -0.01 -0.04 3.26 3.15 2bj3D1 HIS 125 HB3 0.04 -0.04 0.12 -0.04 3.20 3.27 2bj3D1 HIS 125 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.80 2bj3D1 HIS 125 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 2bj3D1 GLY 126 H 0.16 0.26 0.15 -0.55 8.43 8.46 2bj3D1 GLY 126 HA2 0.09 0.33 0.80 -0.51 4.01 4.71 2bj3D1 GLY 126 HA3 0.08 0.03 0.32 -0.51 4.01 3.93 2bj3D1 LYS 127 H 0.05 0.63 0.37 -0.55 8.42 8.92 2bj3D1 LYS 127 HA 0.07 0.18 0.98 -0.75 4.32 4.80 2bj3D1 LYS 127 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 2bj3D1 LYS 127 HB3 0.03 0.06 -0.02 -0.04 1.79 1.81 2bj3D1 LYS 127 HG2 0.05 0.03 -0.22 -0.04 1.46 1.28 2bj3D1 LYS 127 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 2bj3D1 LYS 127 HD2 0.09 0.03 0.14 -0.04 1.69 1.90 2bj3D1 LYS 127 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 2bj3D1 LYS 127 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 2bj3D1 LYS 127 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 2bj3D1 LEU 128 H 0.06 0.21 0.20 -0.55 8.37 8.29 2bj3D1 LEU 128 HA -0.07 0.37 1.21 -0.75 4.35 5.11 2bj3D1 LEU 128 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 2bj3D1 LEU 128 HB3 -0.23 0.03 -0.08 -0.04 1.64 1.32 2bj3D1 LEU 128 HG 0.09 -0.04 -0.18 -0.04 1.64 1.47 2bj3D1 LEU 128 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.91 2bj3D1 LEU 128 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.74 2bj3D1 VAL 129 H -0.15 0.52 0.24 -0.55 8.24 8.30 2bj3D1 VAL 129 HA -0.13 0.17 0.81 -0.75 4.13 4.23 2bj3D1 VAL 129 HB -0.09 -0.09 0.26 -0.04 2.12 2.16 2bj3D1 VAL 129 HG13 -0.07 0.01 0.01 -0.04 0.97 0.87 2bj3D1 VAL 129 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.75 2bj3D1 MET 130 H -0.35 0.38 0.14 -0.55 8.47 8.10 2bj3D1 MET 130 HA -0.42 0.26 0.97 -0.75 4.52 4.57 2bj3D1 MET 130 HB2 -1.19 -0.08 -0.23 -0.04 2.15 0.61 2bj3D1 MET 130 HB3 -2.33 0.01 -0.09 -0.04 2.03 -0.42 2bj3D1 MET 130 HG2 -2.09 -0.02 -0.21 -0.04 2.63 0.27 2bj3D1 MET 130 HG3 -0.79 -0.00 -0.15 -0.04 2.56 1.58 2bj3D1 MET 130 HE3 -0.47 0.03 -0.25 -0.04 2.10 1.36 2bj3D1 THR 131 H -0.23 0.58 0.38 -0.55 8.28 8.46 2bj3D1 THR 131 HA -0.02 0.13 0.84 -0.75 4.39 4.59 2bj3D1 THR 131 HB -0.07 0.00 -0.14 -0.04 4.32 4.08 2bj3D1 THR 131 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 2bj3D1 SER 132 H 0.06 0.12 0.15 -0.55 8.46 8.24 2bj3D1 SER 132 HA 0.06 0.11 0.61 -0.75 4.49 4.51 2bj3D1 SER 132 HB2 0.04 -0.03 0.18 -0.04 3.95 4.11 2bj3D1 SER 132 HB3 0.05 0.06 0.03 -0.04 3.93 4.03 2bj3D1 THR 133 H 0.01 0.36 0.29 -0.55 8.28 8.39 2bj3D1 THR 133 HA -0.00 -0.01 0.38 -0.75 4.39 4.00 2bj3D1 THR 133 HB -0.00 -0.09 0.03 -0.04 4.32 4.21 2bj3D1 THR 133 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.04