============================================================================= 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 45.463 -25.150 0.442 -99.200 -91.000 PHE 17 1.000 41.332 -22.320 12.758 -99.200 -91.000 TYR 26 0.840 35.053 -27.330 12.865 -99.200 -91.000 PHE 40 1.000 35.086 -15.882 0.798 -99.200 -91.000 HIS 44 0.900 31.953 -14.225 -4.631 -99.200 -91.000 TRP 46 1.040 22.931 -18.224 -1.572 -99.200 -91.000 TRP6 46 1.020 22.791 -18.677 0.742 -99.200 -91.000 TYR 61 0.840 21.364 -1.612 19.847 -99.200 -91.000 HIS 63 0.900 20.842 1.648 26.500 -99.200 -91.000 HIS 77 0.900 11.188 5.585 7.178 -99.200 -91.000 TYR 79 0.840 17.792 -0.844 1.434 -99.200 -91.000 HIS 88 0.900 15.250 -2.400 21.598 -99.200 -91.000 HIS 90 0.900 17.082 -1.167 27.030 -99.200 -91.000 HIS 94 0.900 26.516 0.303 29.855 -99.200 -91.000 HIS 124 0.900 29.412 -11.215 17.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj3B1 GLU 2 HA 0.01 -0.01 0.11 -0.75 4.29 3.65 2bj3B1 GLU 2 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 2bj3B1 GLU 2 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.89 2bj3B1 GLU 2 HG2 0.01 -0.00 0.14 -0.04 2.34 2.44 2bj3B1 GLU 2 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 2bj3B1 LEU 3 H 0.02 0.21 0.07 -0.55 8.37 8.12 2bj3B1 LEU 3 HA 0.03 0.05 0.57 -0.75 4.35 4.25 2bj3B1 LEU 3 HB2 0.02 -0.01 0.08 -0.04 1.64 1.70 2bj3B1 LEU 3 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 2bj3B1 LEU 3 HG 0.02 0.05 0.02 -0.04 1.64 1.70 2bj3B1 LEU 3 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2bj3B1 LEU 3 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2bj3B1 ILE 4 H 0.06 0.16 0.19 -0.55 8.25 8.12 2bj3B1 ILE 4 HA 0.05 0.18 0.85 -0.75 4.18 4.51 2bj3B1 ILE 4 HB 0.03 -0.05 0.09 -0.04 1.89 1.93 2bj3B1 ILE 4 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 2bj3B1 ILE 4 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.10 2bj3B1 ILE 4 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 2bj3B1 ILE 4 HD13 0.00 0.02 -0.08 -0.04 0.88 0.78 2bj3B1 ARG 5 H 0.08 0.21 0.12 -0.55 8.46 8.33 2bj3B1 ARG 5 HA 0.12 0.17 1.02 -0.75 4.34 4.89 2bj3B1 ARG 5 HB2 0.03 0.01 -0.02 -0.04 1.90 1.88 2bj3B1 ARG 5 HB3 0.05 0.01 0.11 -0.04 1.80 1.92 2bj3B1 ARG 5 HG2 0.02 -0.03 -0.31 -0.04 1.67 1.32 2bj3B1 ARG 5 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.57 2bj3B1 ARG 5 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2bj3B1 ARG 5 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2bj3B1 PHE 6 H -0.07 0.24 0.17 -0.55 8.34 8.12 2bj3B1 PHE 6 HA -0.01 0.17 0.74 -0.75 4.62 4.76 2bj3B1 PHE 6 HB2 -0.02 0.03 0.06 -0.04 3.15 3.18 2bj3B1 PHE 6 HB3 -0.02 0.07 -0.19 -0.04 3.06 2.88 2bj3B1 PHE 6 HD2 -0.02 0.05 -0.24 -0.04 7.28 7.02 2bj3B1 PHE 6 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.26 2bj3B1 PHE 6 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 2bj3B1 SER 7 H 0.12 0.18 0.15 -0.55 8.46 8.36 2bj3B1 SER 7 HA -0.10 0.11 0.78 -0.75 4.49 4.53 2bj3B1 SER 7 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 2bj3B1 SER 7 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 2bj3B1 ILE 8 H -0.10 0.21 0.20 -0.55 8.25 8.02 2bj3B1 ILE 8 HA 0.01 0.22 0.91 -0.75 4.18 4.56 2bj3B1 ILE 8 HB -0.04 0.03 -0.02 -0.04 1.89 1.82 2bj3B1 ILE 8 HG12 -0.16 -0.02 0.05 -0.04 1.49 1.32 2bj3B1 ILE 8 HG13 -0.09 -0.02 -0.28 -0.04 1.21 0.78 2bj3B1 ILE 8 HG23 -0.09 0.02 -0.26 -0.04 0.93 0.56 2bj3B1 ILE 8 HD13 -0.14 0.00 -0.09 -0.04 0.88 0.61 2bj3B1 SER 9 H -0.02 0.22 0.11 -0.55 8.46 8.22 2bj3B1 SER 9 HA -0.03 0.14 0.88 -0.75 4.49 4.73 2bj3B1 SER 9 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 2bj3B1 SER 9 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 2bj3B1 ILE 10 H -0.03 0.24 0.12 -0.55 8.25 8.03 2bj3B1 ILE 10 HA -0.05 0.24 0.90 -0.75 4.18 4.51 2bj3B1 ILE 10 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 2bj3B1 ILE 10 HG12 -0.08 -0.07 -0.43 -0.04 1.49 0.87 2bj3B1 ILE 10 HG13 -0.13 -0.01 -0.11 -0.04 1.21 0.92 2bj3B1 ILE 10 HG23 -0.07 0.04 -0.08 -0.04 0.93 0.77 2bj3B1 ILE 10 HD13 -0.10 0.07 -0.09 -0.04 0.88 0.72 2bj3B1 PRO 11 HA -0.01 0.09 0.52 -0.51 4.44 4.53 2bj3B1 PRO 11 HB2 -0.01 -0.09 0.08 -0.04 2.28 2.22 2bj3B1 PRO 11 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 2bj3B1 PRO 11 HG2 -0.02 -0.12 0.14 -0.04 2.03 1.98 2bj3B1 PRO 11 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 2bj3B1 PRO 11 HD2 -0.05 0.11 0.23 -0.04 3.68 3.94 2bj3B1 PRO 11 HD3 -0.03 0.20 0.15 -0.04 3.65 3.93 2bj3B1 SER 12 H -0.01 0.19 0.22 -0.55 8.46 8.31 2bj3B1 SER 12 HA 0.00 0.11 0.40 -0.75 4.49 4.25 2bj3B1 SER 12 HB2 -0.00 0.08 0.17 -0.04 3.95 4.15 2bj3B1 SER 12 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.03 2bj3B1 LYS 13 H 0.00 0.11 -0.10 -0.55 8.42 7.88 2bj3B1 LYS 13 HA 0.01 0.12 0.46 -0.75 4.32 4.15 2bj3B1 LYS 13 HB2 0.00 0.00 0.11 -0.04 1.87 1.95 2bj3B1 LYS 13 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 2bj3B1 LYS 13 HG2 0.01 0.02 0.06 -0.04 1.46 1.50 2bj3B1 LYS 13 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2bj3B1 LYS 13 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 2bj3B1 LYS 13 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.53 2bj3B1 LYS 13 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2bj3B1 LYS 13 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 2bj3B1 LEU 14 H 0.00 0.12 -0.21 -0.55 8.37 7.74 2bj3B1 LEU 14 HA 0.02 0.08 0.43 -0.75 4.35 4.13 2bj3B1 LEU 14 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.66 2bj3B1 LEU 14 HB3 -0.02 0.12 0.07 -0.04 1.64 1.76 2bj3B1 LEU 14 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 2bj3B1 LEU 14 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2bj3B1 LEU 14 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2bj3B1 LEU 15 H 0.02 0.49 -0.17 -0.55 8.37 8.16 2bj3B1 LEU 15 HA 0.12 0.00 0.36 -0.75 4.35 4.08 2bj3B1 LEU 15 HB2 0.01 0.07 -0.01 -0.04 1.64 1.68 2bj3B1 LEU 15 HB3 0.03 0.13 0.07 -0.04 1.64 1.83 2bj3B1 LEU 15 HG 0.05 -0.00 -0.06 -0.04 1.64 1.58 2bj3B1 LEU 15 HD13 0.11 -0.02 0.04 -0.04 0.93 1.01 2bj3B1 LEU 15 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2bj3B1 GLU 16 H 0.04 0.40 -0.32 -0.55 8.60 8.17 2bj3B1 GLU 16 HA 0.03 0.03 0.40 -0.75 4.29 4.00 2bj3B1 GLU 16 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 2bj3B1 GLU 16 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2bj3B1 GLU 16 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2bj3B1 GLU 16 HG3 0.02 0.52 0.28 -0.04 2.34 3.12 2bj3B1 LYS 17 H 0.05 0.51 -0.01 -0.55 8.42 8.42 2bj3B1 LYS 17 HA 0.03 0.03 0.45 -0.75 4.32 4.08 2bj3B1 LYS 17 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 2bj3B1 LYS 17 HB3 0.06 0.07 0.15 -0.04 1.79 2.03 2bj3B1 LYS 17 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 2bj3B1 LYS 17 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 2bj3B1 LYS 17 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 2bj3B1 LYS 17 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2bj3B1 LYS 17 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2bj3B1 LYS 17 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2bj3B1 PHE 18 H 0.18 0.64 -0.26 -0.55 8.34 8.35 2bj3B1 PHE 18 HA -0.01 0.02 0.40 -0.75 4.62 4.27 2bj3B1 PHE 18 HB2 -0.02 0.04 0.04 -0.04 3.15 3.17 2bj3B1 PHE 18 HB3 -0.03 0.06 0.17 -0.04 3.06 3.23 2bj3B1 PHE 18 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 2bj3B1 PHE 18 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 2bj3B1 PHE 18 HZ -0.16 -0.05 -0.06 -0.04 7.32 7.01 2bj3B1 ASP 19 H 0.07 0.81 0.06 -0.55 8.40 8.78 2bj3B1 ASP 19 HA -0.23 -0.05 0.37 -0.75 4.63 3.97 2bj3B1 ASP 19 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 2bj3B1 ASP 19 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.61 2bj3B1 GLN 20 H -0.02 0.66 -0.28 -0.55 8.47 8.28 2bj3B1 GLN 20 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 2bj3B1 GLN 20 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.21 2bj3B1 GLN 20 HB3 0.00 0.10 0.23 -0.04 2.02 2.32 2bj3B1 GLN 20 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.10 2bj3B1 GLN 20 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2bj3B1 GLN 20 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2bj3B1 GLN 20 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 2bj3B1 ILE 21 H -0.04 0.66 -0.04 -0.55 8.25 8.28 2bj3B1 ILE 21 HA -0.01 -0.01 0.43 -0.75 4.18 3.83 2bj3B1 ILE 21 HB -0.05 0.07 0.16 -0.04 1.89 2.04 2bj3B1 ILE 21 HG12 0.03 0.35 0.18 -0.04 1.49 2.01 2bj3B1 ILE 21 HG13 0.07 -0.08 0.01 -0.04 1.21 1.17 2bj3B1 ILE 21 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 2bj3B1 ILE 21 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2bj3B1 ILE 22 H -0.25 0.69 -0.13 -0.55 8.25 8.02 2bj3B1 ILE 22 HA -0.03 -0.08 0.34 -0.75 4.18 3.66 2bj3B1 ILE 22 HB -0.26 0.13 0.12 -0.04 1.89 1.83 2bj3B1 ILE 22 HG12 -1.15 0.43 -0.06 -0.04 1.49 0.66 2bj3B1 ILE 22 HG13 -0.97 -0.14 -0.13 -0.04 1.21 -0.08 2bj3B1 ILE 22 HG23 -0.08 -0.03 -0.28 -0.04 0.93 0.50 2bj3B1 ILE 22 HD13 -0.62 -0.04 -0.04 -0.04 0.88 0.14 2bj3B1 GLU 23 H -0.07 0.54 -0.20 -0.55 8.60 8.33 2bj3B1 GLU 23 HA -0.02 0.07 0.40 -0.75 4.29 3.99 2bj3B1 GLU 23 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 2bj3B1 GLU 23 HB3 -0.03 0.11 0.19 -0.04 1.99 2.23 2bj3B1 GLU 23 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.20 2bj3B1 GLU 23 HG3 -0.02 0.04 -0.34 -0.04 2.34 1.98 2bj3B1 GLU 24 H -0.02 0.39 -0.01 -0.55 8.60 8.41 2bj3B1 GLU 24 HA -0.02 -0.00 0.36 -0.75 4.29 3.87 2bj3B1 GLU 24 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 2bj3B1 GLU 24 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 2bj3B1 GLU 24 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2bj3B1 GLU 24 HG3 -0.01 0.04 -0.12 -0.04 2.34 2.20 2bj3B1 ILE 25 H -0.00 0.54 -0.12 -0.55 8.25 8.12 2bj3B1 ILE 25 HA -0.03 -0.01 0.39 -0.75 4.18 3.77 2bj3B1 ILE 25 HB 0.09 0.04 0.12 -0.04 1.89 2.10 2bj3B1 ILE 25 HG12 0.03 -0.03 0.03 -0.04 1.49 1.47 2bj3B1 ILE 25 HG13 0.04 0.13 0.06 -0.04 1.21 1.39 2bj3B1 ILE 25 HG23 -0.15 -0.03 -0.19 -0.04 0.93 0.51 2bj3B1 ILE 25 HD13 0.15 -0.04 -0.06 -0.04 0.88 0.90 2bj3B1 GLY 26 H -0.03 0.46 -0.07 -0.55 8.43 8.24 2bj3B1 GLY 26 HA2 -0.05 0.08 0.25 -0.51 4.01 3.77 2bj3B1 GLY 26 HA3 -0.12 0.14 0.94 -0.51 4.01 4.46 2bj3B1 TYR 27 H 0.02 0.14 0.12 -0.55 8.29 8.02 2bj3B1 TYR 27 HA -0.02 0.01 0.44 -0.75 4.56 4.23 2bj3B1 TYR 27 HB2 -0.09 0.05 0.07 -0.04 3.06 3.05 2bj3B1 TYR 27 HB3 -0.05 -0.08 -0.03 -0.04 2.98 2.79 2bj3B1 TYR 27 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.00 2bj3B1 TYR 27 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 2bj3B1 GLU 28 H 0.11 0.04 0.19 -0.55 8.60 8.40 2bj3B1 GLU 28 HA 0.02 0.20 0.51 -0.75 4.29 4.27 2bj3B1 GLU 28 HB2 0.04 -0.13 0.15 -0.04 2.09 2.12 2bj3B1 GLU 28 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2bj3B1 GLU 28 HG2 0.02 0.06 0.10 -0.04 2.34 2.47 2bj3B1 GLU 28 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2bj3B1 ASN 29 H 0.07 0.08 0.04 -0.55 8.53 8.18 2bj3B1 ASN 29 HA -0.01 0.27 0.63 -0.75 4.76 4.90 2bj3B1 ASN 29 HB2 -0.00 -0.12 0.14 -0.04 2.88 2.85 2bj3B1 ASN 29 HB3 0.00 0.22 -0.14 -0.04 2.79 2.84 2bj3B1 ASN 29 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 2bj3B1 ASN 29 HD22 0.02 0.14 -0.16 -0.04 7.74 7.69 2bj3B1 ARG 30 H -0.01 0.23 0.14 -0.55 8.46 8.27 2bj3B1 ARG 30 HA 0.02 0.13 0.42 -0.75 4.34 4.15 2bj3B1 ARG 30 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 2bj3B1 ARG 30 HB3 0.12 0.04 0.02 -0.04 1.80 1.94 2bj3B1 ARG 30 HG2 0.16 0.04 0.02 -0.04 1.67 1.84 2bj3B1 ARG 30 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 2bj3B1 ARG 30 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 2bj3B1 ARG 30 HD3 0.07 0.01 0.02 -0.04 3.22 3.27 2bj3B1 SER 31 H -0.01 0.14 -0.04 -0.55 8.46 8.00 2bj3B1 SER 31 HA -0.03 0.09 0.39 -0.75 4.49 4.18 2bj3B1 SER 31 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 2bj3B1 SER 31 HB3 -0.00 0.09 -0.03 -0.04 3.93 3.95 2bj3B1 GLU 32 H 0.01 0.07 -0.24 -0.55 8.60 7.89 2bj3B1 GLU 32 HA 0.04 0.09 0.40 -0.75 4.29 4.06 2bj3B1 GLU 32 HB2 0.07 0.03 0.10 -0.04 2.09 2.24 2bj3B1 GLU 32 HB3 0.09 -0.03 0.10 -0.04 1.99 2.10 2bj3B1 GLU 32 HG2 0.43 0.05 -0.21 -0.04 2.34 2.57 2bj3B1 GLU 32 HG3 0.16 0.04 0.06 -0.04 2.34 2.56 2bj3B1 ALA 33 H -0.13 0.30 -0.36 -0.55 8.40 7.67 2bj3B1 ALA 33 HA -0.94 0.10 0.59 -0.75 4.34 3.34 2bj3B1 ALA 33 HB3 -0.48 0.03 0.10 -0.04 1.41 1.02 2bj3B1 ILE 34 H -0.01 0.71 0.15 -0.55 8.25 8.55 2bj3B1 ILE 34 HA -0.03 0.02 0.45 -0.75 4.18 3.86 2bj3B1 ILE 34 HB -0.02 0.07 0.12 -0.04 1.89 2.01 2bj3B1 ILE 34 HG12 -0.18 -0.01 0.02 -0.04 1.49 1.28 2bj3B1 ILE 34 HG13 0.11 0.07 0.08 -0.04 1.21 1.42 2bj3B1 ILE 34 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.76 2bj3B1 ILE 34 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.64 2bj3B1 ARG 35 H -0.01 0.59 -0.20 -0.55 8.46 8.29 2bj3B1 ARG 35 HA 0.03 0.01 0.41 -0.75 4.34 4.04 2bj3B1 ARG 35 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 2bj3B1 ARG 35 HB3 0.03 0.09 0.09 -0.04 1.80 1.97 2bj3B1 ARG 35 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.58 2bj3B1 ARG 35 HG3 0.04 -0.00 0.01 -0.04 1.67 1.68 2bj3B1 ARG 35 HD2 0.05 0.03 -0.07 -0.04 3.22 3.19 2bj3B1 ARG 35 HD3 0.03 0.00 -0.04 -0.04 3.22 3.18 2bj3B1 ASP 36 H 0.01 0.35 -0.27 -0.55 8.40 7.94 2bj3B1 ASP 36 HA 0.05 0.02 0.46 -0.75 4.63 4.40 2bj3B1 ASP 36 HB2 0.04 0.19 0.22 -0.04 2.71 3.12 2bj3B1 ASP 36 HB3 0.12 -0.04 0.02 -0.04 2.70 2.76 2bj3B1 LEU 37 H -0.00 0.40 -0.18 -0.55 8.37 8.04 2bj3B1 LEU 37 HA 0.04 0.04 0.47 -0.75 4.35 4.15 2bj3B1 LEU 37 HB2 -0.03 0.10 0.17 -0.04 1.64 1.84 2bj3B1 LEU 37 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2bj3B1 LEU 37 HG 0.00 0.23 0.01 -0.04 1.64 1.84 2bj3B1 LEU 37 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2bj3B1 LEU 37 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2bj3B1 ILE 38 H 0.01 0.67 -0.05 -0.55 8.25 8.32 2bj3B1 ILE 38 HA 0.01 0.01 0.49 -0.75 4.18 3.95 2bj3B1 ILE 38 HB 0.02 0.12 0.21 -0.04 1.89 2.19 2bj3B1 ILE 38 HG12 -0.07 -0.05 0.04 -0.04 1.49 1.37 2bj3B1 ILE 38 HG13 -0.03 0.09 0.09 -0.04 1.21 1.31 2bj3B1 ILE 38 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2bj3B1 ILE 38 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2bj3B1 ARG 39 H 0.03 0.63 -0.07 -0.55 8.46 8.50 2bj3B1 ARG 39 HA 0.01 0.01 0.42 -0.75 4.34 4.02 2bj3B1 ARG 39 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 2bj3B1 ARG 39 HB3 0.02 0.09 0.16 -0.04 1.80 2.04 2bj3B1 ARG 39 HG2 -0.02 -0.02 -0.18 -0.04 1.67 1.41 2bj3B1 ARG 39 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 2bj3B1 ARG 39 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 2bj3B1 ARG 39 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2bj3B1 ASP 40 H 0.04 0.56 -0.19 -0.55 8.40 8.26 2bj3B1 ASP 40 HA -0.06 0.01 0.48 -0.75 4.63 4.30 2bj3B1 ASP 40 HB2 0.05 0.13 0.20 -0.04 2.71 3.05 2bj3B1 ASP 40 HB3 0.03 -0.08 0.03 -0.04 2.70 2.64 2bj3B1 PHE 41 H 0.17 0.51 -0.21 -0.55 8.34 8.26 2bj3B1 PHE 41 HA -0.03 -0.00 0.46 -0.75 4.62 4.30 2bj3B1 PHE 41 HB2 -0.03 0.07 0.17 -0.04 3.15 3.32 2bj3B1 PHE 41 HB3 -0.04 0.17 0.25 -0.04 3.06 3.39 2bj3B1 PHE 41 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2bj3B1 PHE 41 HE2 -0.08 0.00 -0.02 -0.04 7.38 7.24 2bj3B1 PHE 41 HZ -0.08 0.00 -0.01 -0.04 7.32 7.19 2bj3B1 ILE 42 H 0.10 0.61 -0.10 -0.55 8.25 8.31 2bj3B1 ILE 42 HA -0.10 -0.01 0.46 -0.75 4.18 3.77 2bj3B1 ILE 42 HB -0.02 0.13 0.18 -0.04 1.89 2.15 2bj3B1 ILE 42 HG12 0.06 -0.06 0.04 -0.04 1.49 1.49 2bj3B1 ILE 42 HG13 0.19 0.10 0.10 -0.04 1.21 1.56 2bj3B1 ILE 42 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2bj3B1 ILE 42 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2bj3B1 ILE 43 H -0.18 0.50 -0.20 -0.55 8.25 7.83 2bj3B1 ILE 43 HA -0.47 0.01 0.42 -0.75 4.18 3.39 2bj3B1 ILE 43 HB -0.37 0.12 0.16 -0.04 1.89 1.76 2bj3B1 ILE 43 HG12 -0.29 -0.07 0.02 -0.04 1.49 1.12 2bj3B1 ILE 43 HG13 -0.18 0.25 0.12 -0.04 1.21 1.36 2bj3B1 ILE 43 HG23 -1.25 -0.03 -0.13 -0.04 0.93 -0.52 2bj3B1 ILE 43 HD13 -0.14 -0.03 -0.05 -0.04 0.88 0.61 2bj3B1 ARG 44 H -0.27 0.52 -0.17 -0.55 8.46 7.99 2bj3B1 ARG 44 HA -0.14 0.02 0.45 -0.75 4.34 3.92 2bj3B1 ARG 44 HB2 -0.14 0.13 0.18 -0.04 1.90 2.02 2bj3B1 ARG 44 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.65 2bj3B1 ARG 44 HG2 0.10 -0.04 0.02 -0.04 1.67 1.71 2bj3B1 ARG 44 HG3 -0.07 0.05 0.06 -0.04 1.67 1.66 2bj3B1 ARG 44 HD2 0.04 -0.01 0.01 -0.04 3.22 3.23 2bj3B1 ARG 44 HD3 0.05 -0.06 0.04 -0.04 3.22 3.21 2bj3B1 HIS 45 H -0.24 0.59 -0.09 -0.55 8.41 8.13 2bj3B1 HIS 45 HA -0.19 0.01 0.43 -0.75 4.63 4.13 2bj3B1 HIS 45 HB2 -0.63 0.05 0.13 -0.04 3.26 2.76 2bj3B1 HIS 45 HB3 -0.32 0.06 0.19 -0.04 3.20 3.08 2bj3B1 HIS 45 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.80 2bj3B1 HIS 45 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2bj3B1 GLU 46 H -0.11 0.64 -0.08 -0.55 8.60 8.50 2bj3B1 GLU 46 HA -0.08 -0.01 0.36 -0.75 4.29 3.81 2bj3B1 GLU 46 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.02 2bj3B1 GLU 46 HB3 -0.06 0.09 0.14 -0.04 1.99 2.12 2bj3B1 GLU 46 HG2 -0.40 0.23 0.22 -0.04 2.34 2.35 2bj3B1 GLU 46 HG3 -0.19 -0.03 -0.09 -0.04 2.34 1.98 2bj3B1 TRP 47 H -0.10 0.51 -0.21 -0.55 7.97 7.62 2bj3B1 TRP 47 HA -0.04 -0.02 0.31 -0.75 4.62 4.11 2bj3B1 TRP 47 HB2 -0.05 0.16 0.10 -0.04 3.23 3.40 2bj3B1 TRP 47 HB3 -0.04 -0.07 -0.08 -0.04 3.23 3.00 2bj3B1 TRP 47 HD1 -0.02 -0.02 -0.03 -0.04 7.22 7.10 2bj3B1 TRP 47 HE1 -0.01 -0.05 0.01 -0.04 10.20 10.12 2bj3B1 TRP 47 HE3 -0.02 0.02 -0.11 -0.04 7.59 7.44 2bj3B1 TRP 47 HZ2 0.00 -0.13 0.05 -0.04 7.44 7.32 2bj3B1 TRP 47 HZ3 -0.00 0.05 -0.17 -0.04 7.13 6.96 2bj3B1 TRP 47 HH2 0.00 0.09 -0.09 -0.04 7.19 7.15 2bj3B1 GLU 48 H 0.03 0.45 -0.42 -0.55 8.60 8.11 2bj3B1 GLU 48 HA 0.02 -0.08 0.47 -0.75 4.29 3.95 2bj3B1 GLU 48 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 2bj3B1 GLU 48 HB3 -0.14 0.18 0.20 -0.04 1.99 2.18 2bj3B1 GLU 48 HG2 -0.07 0.01 -0.24 -0.04 2.34 2.00 2bj3B1 GLU 48 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.12 2bj3B1 VAL 49 H -0.22 0.56 0.11 -0.55 8.24 8.15 2bj3B1 VAL 49 HA -0.09 0.03 0.43 -0.75 4.13 3.75 2bj3B1 VAL 49 HB -0.08 -0.02 0.07 -0.04 2.12 2.05 2bj3B1 VAL 49 HG13 -0.41 0.03 0.05 -0.04 0.97 0.60 2bj3B1 VAL 49 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.84 2bj3B1 GLY 50 H -0.01 0.48 -0.34 -0.55 8.43 8.02 2bj3B1 GLY 50 HA2 0.01 0.12 0.62 -0.51 4.01 4.24 2bj3B1 GLY 50 HA3 0.03 -0.01 0.28 -0.51 4.01 3.79 2bj3B1 ASN 51 H -0.00 0.44 -0.69 -0.55 8.53 7.73 2bj3B1 ASN 51 HA 0.00 -0.11 0.46 -0.75 4.76 4.35 2bj3B1 ASN 51 HB2 -0.00 0.09 0.05 -0.04 2.88 2.98 2bj3B1 ASN 51 HB3 -0.00 0.08 -0.04 -0.04 2.79 2.79 2bj3B1 ASN 51 HD21 -0.00 -0.08 0.07 -0.04 7.03 6.98 2bj3B1 ASN 51 HD22 -0.00 0.09 0.11 -0.04 7.74 7.89 2bj3B1 GLU 52 H 0.03 0.44 -0.14 -0.55 8.60 8.38 2bj3B1 GLU 52 HA -0.03 0.14 0.59 -0.75 4.29 4.23 2bj3B1 GLU 52 HB2 -0.08 -0.05 0.05 -0.04 2.09 1.96 2bj3B1 GLU 52 HB3 -0.09 -0.02 0.13 -0.04 1.99 1.97 2bj3B1 GLU 52 HG2 0.04 0.12 -0.01 -0.04 2.34 2.45 2bj3B1 GLU 52 HG3 0.10 -0.01 -0.08 -0.04 2.34 2.31 2bj3B1 GLU 53 H -0.10 0.12 0.21 -0.55 8.60 8.29 2bj3B1 GLU 53 HA -0.10 0.22 0.66 -0.75 4.29 4.32 2bj3B1 GLU 53 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 2bj3B1 GLU 53 HB3 -0.10 -0.02 0.17 -0.04 1.99 2.00 2bj3B1 GLU 53 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.19 2bj3B1 GLU 53 HG3 -0.10 0.08 -0.09 -0.04 2.34 2.20 2bj3B1 VAL 54 H -0.15 0.69 0.43 -0.55 8.24 8.67 2bj3B1 VAL 54 HA -0.32 0.24 1.08 -0.75 4.13 4.37 2bj3B1 VAL 54 HB -0.37 0.07 -0.04 -0.04 2.12 1.74 2bj3B1 VAL 54 HG13 -0.78 -0.04 -0.41 -0.04 0.97 -0.30 2bj3B1 VAL 54 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.57 2bj3B1 ALA 55 H -0.19 0.62 0.46 -0.55 8.40 8.73 2bj3B1 ALA 55 HA -0.08 0.26 1.09 -0.75 4.34 4.85 2bj3B1 ALA 55 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 2bj3B1 GLY 56 H -0.04 0.63 0.40 -0.55 8.43 8.87 2bj3B1 GLY 56 HA2 -0.02 0.02 0.53 -0.51 4.01 4.04 2bj3B1 GLY 56 HA3 -0.02 0.05 0.56 -0.51 4.01 4.08 2bj3B1 THR 57 H 0.01 0.68 0.42 -0.55 8.28 8.83 2bj3B1 THR 57 HA -0.00 0.37 1.04 -0.75 4.39 5.04 2bj3B1 THR 57 HB 0.01 -0.04 -0.08 -0.04 4.32 4.18 2bj3B1 THR 57 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.97 2bj3B1 ILE 58 H 0.01 0.44 0.31 -0.55 8.25 8.45 2bj3B1 ILE 58 HA 0.00 0.28 1.04 -0.75 4.18 4.75 2bj3B1 ILE 58 HB -0.00 -0.06 0.15 -0.04 1.89 1.94 2bj3B1 ILE 58 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.32 2bj3B1 ILE 58 HG13 -0.01 -0.05 -0.32 -0.04 1.21 0.78 2bj3B1 ILE 58 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2bj3B1 ILE 58 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 2bj3B1 THR 59 H 0.01 0.63 0.31 -0.55 8.28 8.68 2bj3B1 THR 59 HA 0.04 0.30 1.09 -0.75 4.39 5.06 2bj3B1 THR 59 HB 0.03 -0.07 0.17 -0.04 4.32 4.40 2bj3B1 THR 59 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.10 2bj3B1 ILE 60 H 0.08 0.64 0.35 -0.55 8.25 8.77 2bj3B1 ILE 60 HA 0.06 0.21 1.07 -0.75 4.18 4.77 2bj3B1 ILE 60 HB 0.11 0.04 -0.06 -0.04 1.89 1.94 2bj3B1 ILE 60 HG12 0.11 0.11 0.03 -0.04 1.49 1.70 2bj3B1 ILE 60 HG13 0.29 -0.12 0.09 -0.04 1.21 1.43 2bj3B1 ILE 60 HG23 0.02 -0.01 -0.37 -0.04 0.93 0.53 2bj3B1 ILE 60 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2bj3B1 VAL 61 H 0.11 0.90 0.43 -0.55 8.24 9.13 2bj3B1 VAL 61 HA 0.01 0.28 1.17 -0.75 4.13 4.83 2bj3B1 VAL 61 HB 0.10 -0.03 0.23 -0.04 2.12 2.39 2bj3B1 VAL 61 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2bj3B1 VAL 61 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 2bj3B1 TYR 62 H -0.31 0.84 0.45 -0.55 8.29 8.73 2bj3B1 TYR 62 HA 0.03 0.06 0.95 -0.75 4.56 4.85 2bj3B1 TYR 62 HB2 0.04 -0.04 -0.24 -0.04 3.06 2.78 2bj3B1 TYR 62 HB3 0.04 0.05 -0.37 -0.04 2.98 2.66 2bj3B1 TYR 62 HD2 0.07 0.05 -0.57 -0.04 7.15 6.66 2bj3B1 TYR 62 HE2 0.13 0.03 -0.22 -0.04 6.85 6.75 2bj3B1 ASN 63 H 0.21 0.67 0.27 -0.55 8.53 9.13 2bj3B1 ASN 63 HA 0.12 0.13 0.58 -0.75 4.76 4.83 2bj3B1 ASN 63 HB2 0.05 0.17 0.25 -0.04 2.88 3.30 2bj3B1 ASN 63 HB3 0.07 -0.17 0.33 -0.04 2.79 2.98 2bj3B1 ASN 63 HD21 -0.24 0.04 0.01 -0.04 7.03 6.79 2bj3B1 ASN 63 HD22 -0.06 0.03 0.04 -0.04 7.74 7.71 2bj3B1 HIS 64 H 0.38 0.52 0.22 -0.55 8.41 8.99 2bj3B1 HIS 64 HA 0.33 0.05 0.36 -0.75 4.63 4.62 2bj3B1 HIS 64 HB2 0.23 -0.02 0.11 -0.04 3.26 3.54 2bj3B1 HIS 64 HB3 0.04 0.01 0.10 -0.04 3.20 3.31 2bj3B1 HIS 64 HD2 0.24 -0.05 -0.04 -0.04 6.97 7.08 2bj3B1 HIS 64 HE1 0.08 0.39 0.37 -0.04 7.75 8.55 2bj3B1 ASP 65 H -0.04 -0.04 -0.42 -0.55 8.40 7.36 2bj3B1 ASP 65 HA -0.18 0.19 0.65 -0.75 4.63 4.54 2bj3B1 ASP 65 HB2 0.01 -0.08 0.02 -0.04 2.71 2.61 2bj3B1 ASP 65 HB3 -0.03 0.03 0.08 -0.04 2.70 2.73 2bj3B1 GLU 66 H 0.05 0.21 -0.27 -0.55 8.60 8.04 2bj3B1 GLU 66 HA 0.01 0.22 0.91 -0.75 4.29 4.68 2bj3B1 GLU 66 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 2bj3B1 GLU 66 HB3 0.04 -0.07 0.26 -0.04 1.99 2.17 2bj3B1 GLU 66 HG2 0.02 -0.01 -0.29 -0.04 2.34 2.03 2bj3B1 GLU 66 HG3 0.01 0.05 -0.07 -0.04 2.34 2.29 2bj3B1 GLY 67 H 0.07 0.06 0.21 -0.55 8.43 8.23 2bj3B1 GLY 67 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 2bj3B1 GLY 67 HA3 0.01 0.00 0.45 -0.51 4.01 3.96 2bj3B1 ASP 68 H -0.03 0.17 0.21 -0.55 8.40 8.20 2bj3B1 ASP 68 HA -0.01 0.26 0.73 -0.75 4.63 4.85 2bj3B1 ASP 68 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 2bj3B1 ASP 68 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.77 2bj3B1 VAL 69 H -0.13 0.12 -0.17 -0.55 8.24 7.51 2bj3B1 VAL 69 HA -0.15 0.06 0.27 -0.75 4.13 3.55 2bj3B1 VAL 69 HB -0.62 -0.01 -0.11 -0.04 2.12 1.34 2bj3B1 VAL 69 HG13 -0.49 0.03 -0.26 -0.04 0.97 0.20 2bj3B1 VAL 69 HG23 -0.50 0.02 -0.06 -0.04 0.95 0.36 2bj3B1 VAL 70 H -0.08 0.16 -0.39 -0.55 8.24 7.37 2bj3B1 VAL 70 HA -0.04 0.04 0.30 -0.75 4.13 3.67 2bj3B1 VAL 70 HB -0.01 0.02 0.00 -0.04 2.12 2.10 2bj3B1 VAL 70 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2bj3B1 VAL 70 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 2bj3B1 LYS 71 H -0.03 0.48 -0.06 -0.55 8.42 8.26 2bj3B1 LYS 71 HA -0.03 0.04 0.49 -0.75 4.32 4.06 2bj3B1 LYS 71 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.93 2bj3B1 LYS 71 HB3 -0.03 0.05 0.17 -0.04 1.79 1.95 2bj3B1 LYS 71 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.36 2bj3B1 LYS 71 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.41 2bj3B1 LYS 71 HD2 -0.03 -0.02 -0.67 -0.04 1.69 0.92 2bj3B1 LYS 71 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.50 2bj3B1 LYS 71 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2bj3B1 LYS 71 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2bj3B1 ALA 72 H -0.04 0.29 -0.17 -0.55 8.40 7.93 2bj3B1 ALA 72 HA -0.02 0.00 0.30 -0.75 4.34 3.87 2bj3B1 ALA 72 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2bj3B1 LEU 73 H -0.04 0.63 -0.46 -0.55 8.37 7.96 2bj3B1 LEU 73 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2bj3B1 LEU 73 HB2 -0.02 0.22 0.08 -0.04 1.64 1.89 2bj3B1 LEU 73 HB3 0.01 -0.02 -0.13 -0.04 1.64 1.47 2bj3B1 LEU 73 HG -0.05 -0.02 -0.11 -0.04 1.64 1.43 2bj3B1 LEU 73 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.66 2bj3B1 LEU 73 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2bj3B1 LEU 74 H -0.00 0.44 0.00 -0.55 8.37 8.26 2bj3B1 LEU 74 HA 0.08 0.04 0.36 -0.75 4.35 4.08 2bj3B1 LEU 74 HB2 -0.00 0.07 0.18 -0.04 1.64 1.85 2bj3B1 LEU 74 HB3 -0.05 0.04 0.18 -0.04 1.64 1.77 2bj3B1 LEU 74 HG -0.14 -0.01 -0.14 -0.04 1.64 1.31 2bj3B1 LEU 74 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 2bj3B1 LEU 74 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2bj3B1 ASP 75 H -0.04 0.58 -0.12 -0.55 8.40 8.28 2bj3B1 ASP 75 HA -0.15 0.01 0.34 -0.75 4.63 4.07 2bj3B1 ASP 75 HB2 -0.01 0.11 0.08 -0.04 2.71 2.85 2bj3B1 ASP 75 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 2bj3B1 LEU 76 H 0.05 0.54 -0.18 -0.55 8.37 8.23 2bj3B1 LEU 76 HA 0.21 -0.06 0.44 -0.75 4.35 4.18 2bj3B1 LEU 76 HB2 0.05 0.15 0.16 -0.04 1.64 1.95 2bj3B1 LEU 76 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2bj3B1 LEU 76 HG 0.05 0.02 0.05 -0.04 1.64 1.73 2bj3B1 LEU 76 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2bj3B1 LEU 76 HD23 0.08 -0.03 0.00 -0.04 0.89 0.90 2bj3B1 GLN 77 H 0.12 0.61 -0.35 -0.55 8.47 8.30 2bj3B1 GLN 77 HA 0.10 0.05 0.33 -0.75 4.36 4.09 2bj3B1 GLN 77 HB2 0.08 0.00 0.01 -0.04 2.15 2.21 2bj3B1 GLN 77 HB3 0.18 0.08 0.07 -0.04 2.02 2.32 2bj3B1 GLN 77 HG2 0.05 -0.08 -0.03 -0.04 2.40 2.30 2bj3B1 GLN 77 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2bj3B1 GLN 77 HE21 0.01 0.24 0.10 -0.04 6.97 7.28 2bj3B1 GLN 77 HE22 -0.01 -0.07 0.09 -0.04 7.69 7.65 2bj3B1 HIS 78 H 0.24 0.28 -0.78 -0.55 8.41 7.61 2bj3B1 HIS 78 HA 0.01 0.16 0.84 -0.75 4.63 4.88 2bj3B1 HIS 78 HB2 0.01 0.24 0.21 -0.04 3.26 3.69 2bj3B1 HIS 78 HB3 -0.01 -0.09 -0.01 -0.04 3.20 3.05 2bj3B1 HIS 78 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.85 2bj3B1 HIS 78 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 2bj3B1 GLU 79 H 0.10 0.32 0.13 -0.55 8.60 8.61 2bj3B1 GLU 79 HA -0.10 0.06 0.44 -0.75 4.29 3.93 2bj3B1 GLU 79 HB2 -0.10 -0.00 0.12 -0.04 2.09 2.06 2bj3B1 GLU 79 HB3 -0.19 0.02 0.11 -0.04 1.99 1.88 2bj3B1 GLU 79 HG2 -0.87 -0.01 -0.18 -0.04 2.34 1.24 2bj3B1 GLU 79 HG3 -0.28 -0.01 0.07 -0.04 2.34 2.08 2bj3B1 TYR 80 H 0.19 0.48 -0.25 -0.55 8.29 8.17 2bj3B1 TYR 80 HA 0.00 0.14 0.95 -0.75 4.56 4.89 2bj3B1 TYR 80 HB2 0.01 0.16 0.19 -0.04 3.06 3.37 2bj3B1 TYR 80 HB3 -0.00 -0.17 0.14 -0.04 2.98 2.91 2bj3B1 TYR 80 HD2 0.01 0.06 0.04 -0.04 7.15 7.21 2bj3B1 TYR 80 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2bj3B1 LEU 81 H 0.02 0.33 -0.29 -0.55 8.37 7.88 2bj3B1 LEU 81 HA 0.04 0.22 0.61 -0.75 4.35 4.46 2bj3B1 LEU 81 HB2 -0.03 -0.00 0.20 -0.04 1.64 1.76 2bj3B1 LEU 81 HB3 -0.04 0.24 0.11 -0.04 1.64 1.91 2bj3B1 LEU 81 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 2bj3B1 LEU 81 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.59 2bj3B1 LEU 81 HD23 -0.08 -0.01 0.06 -0.04 0.89 0.82 2bj3B1 ASP 82 H 0.05 -0.09 -0.36 -0.55 8.40 7.45 2bj3B1 ASP 82 HA 0.01 0.23 0.74 -0.75 4.63 4.86 2bj3B1 ASP 82 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 2bj3B1 ASP 82 HB3 0.03 -0.09 0.09 -0.04 2.70 2.69 2bj3B1 GLU 83 H 0.08 -0.04 -0.05 -0.55 8.60 8.04 2bj3B1 GLU 83 HA 0.01 0.46 0.64 -0.75 4.29 4.64 2bj3B1 GLU 83 HB2 0.06 0.05 0.01 -0.04 2.09 2.18 2bj3B1 GLU 83 HB3 -0.00 -0.09 -0.05 -0.04 1.99 1.80 2bj3B1 GLU 83 HG2 0.06 -0.11 -0.01 -0.04 2.34 2.24 2bj3B1 GLU 83 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2bj3B1 ILE 84 H 0.05 0.25 -0.28 -0.55 8.25 7.72 2bj3B1 ILE 84 HA 0.00 0.11 0.85 -0.75 4.18 4.39 2bj3B1 ILE 84 HB 0.04 0.13 0.13 -0.04 1.89 2.15 2bj3B1 ILE 84 HG12 -0.01 -0.06 -0.14 -0.04 1.49 1.24 2bj3B1 ILE 84 HG13 0.03 -0.07 -0.06 -0.04 1.21 1.07 2bj3B1 ILE 84 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 2bj3B1 ILE 84 HD13 0.03 0.00 -0.19 -0.04 0.88 0.69 2bj3B1 ILE 85 H 0.00 0.52 0.27 -0.55 8.25 8.50 2bj3B1 ILE 85 HA 0.00 0.14 0.50 -0.75 4.18 4.07 2bj3B1 ILE 85 HB -0.00 -0.05 0.10 -0.04 1.89 1.90 2bj3B1 ILE 85 HG12 -0.00 0.05 -0.09 -0.04 1.49 1.41 2bj3B1 ILE 85 HG13 -0.01 0.09 -0.10 -0.04 1.21 1.15 2bj3B1 ILE 85 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2bj3B1 ILE 85 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.68 2bj3B1 SER 86 H 0.01 0.30 0.25 -0.55 8.46 8.46 2bj3B1 SER 86 HA 0.02 0.16 0.45 -0.75 4.49 4.37 2bj3B1 SER 86 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 2bj3B1 SER 86 HB3 0.01 0.18 -0.09 -0.04 3.93 4.00 2bj3B1 SER 87 H 0.03 0.27 0.17 -0.55 8.46 8.38 2bj3B1 SER 87 HA 0.04 0.25 1.03 -0.75 4.49 5.06 2bj3B1 SER 87 HB2 0.05 -0.01 0.02 -0.04 3.95 3.96 2bj3B1 SER 87 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.83 2bj3B1 LEU 88 H 0.05 0.64 0.34 -0.55 8.37 8.85 2bj3B1 LEU 88 HA 0.06 0.17 0.95 -0.75 4.35 4.77 2bj3B1 LEU 88 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 2bj3B1 LEU 88 HB3 0.03 -0.08 0.19 -0.04 1.64 1.74 2bj3B1 LEU 88 HG 0.02 0.05 -0.20 -0.04 1.64 1.47 2bj3B1 LEU 88 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 2bj3B1 LEU 88 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2bj3B1 HIS 89 H 0.13 0.22 0.20 -0.55 8.41 8.42 2bj3B1 HIS 89 HA 0.06 0.28 1.14 -0.75 4.63 5.36 2bj3B1 HIS 89 HB2 0.07 -0.00 -0.05 -0.04 3.26 3.25 2bj3B1 HIS 89 HB3 0.06 -0.00 0.09 -0.04 3.20 3.30 2bj3B1 HIS 89 HD2 0.19 0.00 -0.05 -0.04 6.97 7.06 2bj3B1 HIS 89 HE1 0.26 0.00 -0.10 -0.04 7.75 7.87 2bj3B1 VAL 90 H -0.56 0.58 0.29 -0.55 8.24 8.00 2bj3B1 VAL 90 HA -0.12 0.15 0.78 -0.75 4.13 4.19 2bj3B1 VAL 90 HB -0.09 0.04 -0.08 -0.04 2.12 1.95 2bj3B1 VAL 90 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 2bj3B1 VAL 90 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.79 2bj3B1 HIS 91 H -0.00 0.22 0.10 -0.55 8.41 8.17 2bj3B1 HIS 91 HA -0.23 0.11 0.80 -0.75 4.63 4.55 2bj3B1 HIS 91 HB2 -0.05 -0.04 0.13 -0.04 3.26 3.27 2bj3B1 HIS 91 HB3 -0.08 0.02 0.06 -0.04 3.20 3.15 2bj3B1 HIS 91 HD2 -0.16 -0.01 -0.20 -0.04 6.97 6.55 2bj3B1 HIS 91 HE1 -0.24 -0.03 -0.02 -0.04 7.75 7.42 2bj3B1 MET 92 H -0.24 0.42 0.25 -0.55 8.47 8.36 2bj3B1 MET 92 HA -0.05 0.14 0.72 -0.75 4.52 4.58 2bj3B1 MET 92 HB2 -0.11 -0.02 0.04 -0.04 2.15 2.01 2bj3B1 MET 92 HB3 -0.06 -0.03 -0.02 -0.04 2.03 1.89 2bj3B1 MET 92 HG2 -0.09 0.00 -0.23 -0.04 2.63 2.27 2bj3B1 MET 92 HG3 -0.16 0.06 -0.10 -0.04 2.56 2.31 2bj3B1 MET 92 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.96 2bj3B1 ASP 93 H -0.12 0.43 0.14 -0.55 8.40 8.30 2bj3B1 ASP 93 HA -0.00 0.20 0.53 -0.75 4.63 4.59 2bj3B1 ASP 93 HB2 -0.01 -0.11 0.15 -0.04 2.71 2.71 2bj3B1 ASP 93 HB3 -0.02 0.17 -0.08 -0.04 2.70 2.74 2bj3B1 GLU 94 H -0.01 0.15 0.10 -0.55 8.60 8.29 2bj3B1 GLU 94 HA 0.01 0.08 0.33 -0.75 4.29 3.96 2bj3B1 GLU 94 HB2 -0.06 0.03 0.15 -0.04 2.09 2.17 2bj3B1 GLU 94 HB3 -0.13 -0.11 0.13 -0.04 1.99 1.84 2bj3B1 GLU 94 HG2 -0.26 -0.00 -0.01 -0.04 2.34 2.03 2bj3B1 GLU 94 HG3 -0.49 0.02 -0.27 -0.04 2.34 1.56 2bj3B1 HIS 95 H 0.03 -0.06 -0.21 -0.55 8.41 7.63 2bj3B1 HIS 95 HA 0.24 0.17 0.85 -0.75 4.63 5.14 2bj3B1 HIS 95 HB2 0.02 -0.08 0.16 -0.04 3.26 3.32 2bj3B1 HIS 95 HB3 0.05 -0.02 0.02 -0.04 3.20 3.20 2bj3B1 HIS 95 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 2bj3B1 HIS 95 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 2bj3B1 ASN 96 H 0.07 -0.03 0.07 -0.55 8.53 8.09 2bj3B1 ASN 96 HA -0.09 0.14 0.49 -0.75 4.76 4.55 2bj3B1 ASN 96 HB2 -0.07 -0.09 0.11 -0.04 2.88 2.79 2bj3B1 ASN 96 HB3 -0.09 0.07 -0.01 -0.04 2.79 2.72 2bj3B1 ASN 96 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 2bj3B1 ASN 96 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2bj3B1 CYS 97 H -0.39 0.59 0.53 -0.55 8.50 8.68 2bj3B1 CYS 97 HA -0.51 0.17 1.16 -0.75 4.58 4.65 2bj3B1 CYS 97 HB2 -1.31 0.00 0.13 -0.04 2.97 1.75 2bj3B1 CYS 97 HB3 -0.76 0.00 -0.01 -0.04 2.97 2.17 2bj3B1 LEU 98 H -0.37 0.71 0.43 -0.55 8.37 8.59 2bj3B1 LEU 98 HA -0.08 0.29 1.24 -0.75 4.35 5.05 2bj3B1 LEU 98 HB2 -0.10 -0.05 -0.05 -0.04 1.64 1.39 2bj3B1 LEU 98 HB3 -0.12 -0.01 0.11 -0.04 1.64 1.58 2bj3B1 LEU 98 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 2bj3B1 LEU 98 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2bj3B1 LEU 98 HD23 0.00 0.03 -0.37 -0.04 0.89 0.51 2bj3B1 GLU 99 H 0.11 0.63 0.39 -0.55 8.60 9.18 2bj3B1 GLU 99 HA 0.13 0.35 1.04 -0.75 4.29 5.05 2bj3B1 GLU 99 HB2 0.47 -0.06 -0.11 -0.04 2.09 2.35 2bj3B1 GLU 99 HB3 0.21 -0.03 0.12 -0.04 1.99 2.25 2bj3B1 GLU 99 HG2 0.11 -0.04 -0.13 -0.04 2.34 2.24 2bj3B1 GLU 99 HG3 0.10 0.01 -0.22 -0.04 2.34 2.19 2bj3B1 VAL 100 H 0.06 0.55 0.31 -0.55 8.24 8.62 2bj3B1 VAL 100 HA 0.04 0.35 1.15 -0.75 4.13 4.91 2bj3B1 VAL 100 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 2bj3B1 VAL 100 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 2bj3B1 VAL 100 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 2bj3B1 ILE 101 H 0.02 0.62 0.32 -0.55 8.25 8.67 2bj3B1 ILE 101 HA 0.03 0.27 1.22 -0.75 4.18 4.94 2bj3B1 ILE 101 HB 0.00 -0.09 0.15 -0.04 1.89 1.91 2bj3B1 ILE 101 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 2bj3B1 ILE 101 HG13 0.04 -0.05 -0.29 -0.04 1.21 0.87 2bj3B1 ILE 101 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 2bj3B1 ILE 101 HD13 0.02 0.03 -0.14 -0.04 0.88 0.76 2bj3B1 VAL 102 H 0.01 0.47 0.29 -0.55 8.24 8.46 2bj3B1 VAL 102 HA -0.00 0.20 0.87 -0.75 4.13 4.44 2bj3B1 VAL 102 HB 0.00 -0.14 0.24 -0.04 2.12 2.18 2bj3B1 VAL 102 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2bj3B1 VAL 102 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 2bj3B1 VAL 103 H -0.02 0.54 0.37 -0.55 8.24 8.58 2bj3B1 VAL 103 HA -0.02 0.37 1.16 -0.75 4.13 4.89 2bj3B1 VAL 103 HB -0.04 -0.04 -0.06 -0.04 2.12 1.94 2bj3B1 VAL 103 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 2bj3B1 VAL 103 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 2bj3B1 LYS 104 H -0.03 0.60 0.29 -0.55 8.42 8.73 2bj3B1 LYS 104 HA -0.06 0.28 0.86 -0.75 4.32 4.65 2bj3B1 LYS 104 HB2 -0.03 0.02 -0.18 -0.04 1.87 1.63 2bj3B1 LYS 104 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 2bj3B1 LYS 104 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2bj3B1 LYS 104 HG3 -0.05 0.02 0.08 -0.04 1.46 1.46 2bj3B1 LYS 104 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 2bj3B1 LYS 104 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2bj3B1 LYS 104 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.93 2bj3B1 LYS 104 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 2bj3B1 GLY 105 H -0.07 0.59 0.35 -0.55 8.43 8.75 2bj3B1 GLY 105 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 2bj3B1 GLY 105 HA3 -0.02 0.05 0.65 -0.51 4.01 4.18 2bj3B1 GLU 106 H -0.01 0.12 0.16 -0.55 8.60 8.33 2bj3B1 GLU 106 HA -0.05 0.28 0.48 -0.75 4.29 4.25 2bj3B1 GLU 106 HB2 0.01 -0.17 0.13 -0.04 2.09 2.02 2bj3B1 GLU 106 HB3 -0.01 0.12 0.07 -0.04 1.99 2.13 2bj3B1 GLU 106 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 2bj3B1 GLU 106 HG3 -0.01 -0.08 0.10 -0.04 2.34 2.31 2bj3B1 ALA 107 H -0.05 0.90 0.16 -0.55 8.40 8.86 2bj3B1 ALA 107 HA -0.04 0.01 0.27 -0.75 4.34 3.82 2bj3B1 ALA 107 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 2bj3B1 LYS 108 H -0.00 0.17 -0.10 -0.55 8.42 7.93 2bj3B1 LYS 108 HA -0.00 0.08 0.40 -0.75 4.32 4.04 2bj3B1 LYS 108 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2bj3B1 LYS 108 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 2bj3B1 LYS 108 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 2bj3B1 LYS 108 HG3 -0.00 0.01 0.19 -0.04 1.46 1.62 2bj3B1 LYS 108 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 2bj3B1 LYS 108 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2bj3B1 LYS 108 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 2bj3B1 LYS 108 HE3 -0.01 0.06 0.07 -0.04 2.99 3.06 2bj3B1 LYS 109 H 0.01 0.19 -0.25 -0.55 8.42 7.82 2bj3B1 LYS 109 HA 0.04 0.10 0.55 -0.75 4.32 4.25 2bj3B1 LYS 109 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 2bj3B1 LYS 109 HB3 0.14 0.01 -0.00 -0.04 1.79 1.90 2bj3B1 LYS 109 HG2 0.17 0.04 0.01 -0.04 1.46 1.63 2bj3B1 LYS 109 HG3 0.06 -0.06 0.01 -0.04 1.46 1.44 2bj3B1 LYS 109 HD2 0.06 -0.06 0.07 -0.04 1.69 1.72 2bj3B1 LYS 109 HD3 0.16 0.02 0.03 -0.04 1.68 1.85 2bj3B1 LYS 109 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 2bj3B1 LYS 109 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 2bj3B1 ILE 110 H -0.04 0.60 -0.09 -0.55 8.25 8.17 2bj3B1 ILE 110 HA -0.12 0.03 0.31 -0.75 4.18 3.65 2bj3B1 ILE 110 HB -0.05 0.08 -0.07 -0.04 1.89 1.82 2bj3B1 ILE 110 HG12 -0.05 0.25 -0.25 -0.04 1.49 1.40 2bj3B1 ILE 110 HG13 -0.06 0.05 -0.36 -0.04 1.21 0.80 2bj3B1 ILE 110 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 2bj3B1 ILE 110 HD13 -0.05 -0.01 -0.28 -0.04 0.88 0.49 2bj3B1 LYS 111 H -0.03 0.65 -0.27 -0.55 8.42 8.21 2bj3B1 LYS 111 HA -0.02 -0.02 0.33 -0.75 4.32 3.86 2bj3B1 LYS 111 HB2 0.00 0.06 0.06 -0.04 1.87 1.94 2bj3B1 LYS 111 HB3 -0.01 0.14 0.13 -0.04 1.79 2.00 2bj3B1 LYS 111 HG2 -0.00 -0.00 -0.05 -0.04 1.46 1.37 2bj3B1 LYS 111 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 2bj3B1 LYS 111 HD2 0.00 -0.08 0.02 -0.04 1.69 1.60 2bj3B1 LYS 111 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 2bj3B1 LYS 111 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2bj3B1 LYS 111 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2bj3B1 MET 112 H -0.05 0.40 -0.26 -0.55 8.47 8.02 2bj3B1 MET 112 HA -0.03 0.00 0.38 -0.75 4.52 4.12 2bj3B1 MET 112 HB2 -0.08 0.12 0.19 -0.04 2.15 2.34 2bj3B1 MET 112 HB3 -0.01 -0.05 -0.03 -0.04 2.03 1.91 2bj3B1 MET 112 HG2 0.01 -0.06 0.04 -0.04 2.63 2.58 2bj3B1 MET 112 HG3 0.01 0.33 0.15 -0.04 2.56 3.01 2bj3B1 MET 112 HE3 0.09 0.01 -0.12 -0.04 2.10 2.03 2bj3B1 ILE 113 H -0.24 0.58 -0.19 -0.55 8.25 7.85 2bj3B1 ILE 113 HA -0.24 0.01 0.38 -0.75 4.18 3.57 2bj3B1 ILE 113 HB -0.21 0.12 0.11 -0.04 1.89 1.87 2bj3B1 ILE 113 HG12 -0.98 -0.04 0.00 -0.04 1.49 0.43 2bj3B1 ILE 113 HG13 -0.82 0.22 0.07 -0.04 1.21 0.63 2bj3B1 ILE 113 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 2bj3B1 ILE 113 HD13 -0.36 -0.03 -0.11 -0.04 0.88 0.34 2bj3B1 ALA 114 H -0.09 0.62 -0.18 -0.55 8.40 8.20 2bj3B1 ALA 114 HA -0.04 -0.01 0.30 -0.75 4.34 3.83 2bj3B1 ALA 114 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2bj3B1 ASP 115 H -0.03 0.74 -0.05 -0.55 8.40 8.51 2bj3B1 ASP 115 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 2bj3B1 ASP 115 HB2 -0.01 0.08 0.11 -0.04 2.71 2.84 2bj3B1 ASP 115 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 2bj3B1 LYS 116 H -0.04 0.57 -0.34 -0.55 8.42 8.06 2bj3B1 LYS 116 HA -0.01 0.00 0.40 -0.75 4.32 3.96 2bj3B1 LYS 116 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 2bj3B1 LYS 116 HB3 -0.03 0.10 0.11 -0.04 1.79 1.93 2bj3B1 LYS 116 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.20 2bj3B1 LYS 116 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2bj3B1 LYS 116 HD2 0.03 0.02 -0.04 -0.04 1.69 1.67 2bj3B1 LYS 116 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2bj3B1 LYS 116 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.94 2bj3B1 LYS 116 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 2bj3B1 LEU 117 H -0.04 0.58 -0.05 -0.55 8.37 8.31 2bj3B1 LEU 117 HA -0.04 -0.04 0.37 -0.75 4.35 3.90 2bj3B1 LEU 117 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 2bj3B1 LEU 117 HB3 -0.03 -0.09 -0.09 -0.04 1.64 1.39 2bj3B1 LEU 117 HG -0.04 0.14 0.00 -0.04 1.64 1.70 2bj3B1 LEU 117 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2bj3B1 LEU 117 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.63 2bj3B1 LEU 118 H -0.02 0.70 -0.14 -0.55 8.37 8.36 2bj3B1 LEU 118 HA -0.01 0.04 0.43 -0.75 4.35 4.05 2bj3B1 LEU 118 HB2 -0.01 0.03 -0.00 -0.04 1.64 1.61 2bj3B1 LEU 118 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 2bj3B1 LEU 118 HG -0.02 0.19 -0.08 -0.04 1.64 1.70 2bj3B1 LEU 118 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2bj3B1 LEU 118 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.57 2bj3B1 SER 119 H -0.01 0.55 -0.08 -0.55 8.46 8.38 2bj3B1 SER 119 HA 0.00 0.01 0.41 -0.75 4.49 4.16 2bj3B1 SER 119 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2bj3B1 SER 119 HB3 -0.00 0.12 0.10 -0.04 3.93 4.11 2bj3B1 LEU 120 H -0.01 0.11 -1.01 -0.55 8.37 6.92 2bj3B1 LEU 120 HA -0.01 -0.01 0.34 -0.75 4.35 3.91 2bj3B1 LEU 120 HB2 -0.03 0.28 0.05 -0.04 1.64 1.90 2bj3B1 LEU 120 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2bj3B1 LEU 120 HG -0.04 -0.20 0.15 -0.04 1.64 1.51 2bj3B1 LEU 120 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 2bj3B1 LEU 120 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 2bj3B1 LYS 121 H -0.01 0.04 0.19 -0.55 8.42 8.09 2bj3B1 LYS 121 HA 0.01 0.23 0.76 -0.75 4.32 4.56 2bj3B1 LYS 121 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.94 2bj3B1 LYS 121 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.70 2bj3B1 LYS 121 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2bj3B1 LYS 121 HG3 0.01 0.00 0.06 -0.04 1.46 1.48 2bj3B1 LYS 121 HD2 0.00 0.14 -0.28 -0.04 1.69 1.51 2bj3B1 LYS 121 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2bj3B1 LYS 121 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2bj3B1 LYS 121 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2bj3B1 GLY 122 H 0.03 0.28 0.13 -0.55 8.43 8.32 2bj3B1 GLY 122 HA2 0.05 0.02 0.45 -0.51 4.01 4.03 2bj3B1 GLY 122 HA3 0.07 -0.01 0.88 -0.51 4.01 4.44 2bj3B1 VAL 123 H 0.04 0.23 -0.62 -0.55 8.24 7.33 2bj3B1 VAL 123 HA 0.16 0.01 0.55 -0.75 4.13 4.10 2bj3B1 VAL 123 HB 0.03 0.27 0.04 -0.04 2.12 2.42 2bj3B1 VAL 123 HG13 0.05 0.00 -0.24 -0.04 0.97 0.74 2bj3B1 VAL 123 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2bj3B1 LYS 124 H 0.12 0.37 0.47 -0.55 8.42 8.82 2bj3B1 LYS 124 HA 0.06 0.06 0.52 -0.75 4.32 4.21 2bj3B1 LYS 124 HB2 0.08 0.00 0.12 -0.04 1.87 2.04 2bj3B1 LYS 124 HB3 0.05 -0.02 0.04 -0.04 1.79 1.82 2bj3B1 LYS 124 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 2bj3B1 LYS 124 HG3 0.06 0.01 0.08 -0.04 1.46 1.56 2bj3B1 LYS 124 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.51 2bj3B1 LYS 124 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 2bj3B1 LYS 124 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2bj3B1 LYS 124 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2bj3B1 HIS 125 H 0.14 0.38 0.25 -0.55 8.41 8.63 2bj3B1 HIS 125 HA 0.03 0.16 0.67 -0.75 4.63 4.73 2bj3B1 HIS 125 HB2 0.02 0.08 -0.31 -0.04 3.26 3.01 2bj3B1 HIS 125 HB3 0.02 -0.09 -0.03 -0.04 3.20 3.06 2bj3B1 HIS 125 HD2 0.02 -0.05 -0.16 -0.04 6.97 6.73 2bj3B1 HIS 125 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2bj3B1 GLY 126 H -0.49 0.30 0.21 -0.55 8.43 7.90 2bj3B1 GLY 126 HA2 -0.07 0.06 0.49 -0.51 4.01 3.97 2bj3B1 GLY 126 HA3 -0.05 0.05 0.53 -0.51 4.01 4.03 2bj3B1 LYS 127 H -0.04 0.51 0.38 -0.55 8.42 8.72 2bj3B1 LYS 127 HA -0.05 0.09 0.55 -0.75 4.32 4.16 2bj3B1 LYS 127 HB2 -0.11 0.06 -0.27 -0.04 1.87 1.51 2bj3B1 LYS 127 HB3 -0.01 -0.04 -0.09 -0.04 1.79 1.61 2bj3B1 LYS 127 HG2 0.01 0.15 -0.07 -0.04 1.46 1.51 2bj3B1 LYS 127 HG3 -0.01 0.00 0.14 -0.04 1.46 1.55 2bj3B1 LYS 127 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2bj3B1 LYS 127 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.56 2bj3B1 LYS 127 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2bj3B1 LYS 127 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.97 2bj3B1 LEU 128 H 0.00 0.17 0.15 -0.55 8.37 8.15 2bj3B1 LEU 128 HA 0.01 0.25 0.95 -0.75 4.35 4.80 2bj3B1 LEU 128 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.61 2bj3B1 LEU 128 HB3 0.01 -0.04 0.16 -0.04 1.64 1.74 2bj3B1 LEU 128 HG 0.04 -0.03 -0.36 -0.04 1.64 1.25 2bj3B1 LEU 128 HD13 -0.00 0.05 -0.23 -0.04 0.93 0.70 2bj3B1 LEU 128 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 2bj3B1 VAL 129 H 0.02 0.82 0.38 -0.55 8.24 8.91 2bj3B1 VAL 129 HA 0.07 0.21 0.95 -0.75 4.13 4.60 2bj3B1 VAL 129 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2bj3B1 VAL 129 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 2bj3B1 VAL 129 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.77 2bj3B1 MET 130 H 0.13 0.73 0.16 -0.55 8.47 8.95 2bj3B1 MET 130 HA 0.01 0.19 1.13 -0.75 4.52 5.09 2bj3B1 MET 130 HB2 -0.13 0.12 0.00 -0.04 2.15 2.10 2bj3B1 MET 130 HB3 -0.01 -0.07 -0.35 -0.04 2.03 1.57 2bj3B1 MET 130 HG2 0.19 0.00 -0.08 -0.04 2.63 2.70 2bj3B1 MET 130 HG3 0.21 -0.05 -0.28 -0.04 2.56 2.40 2bj3B1 MET 130 HE3 0.35 -0.01 -0.09 -0.04 2.10 2.30 2bj3B1 THR 131 H -0.14 0.80 0.46 -0.55 8.28 8.86 2bj3B1 THR 131 HA 0.08 0.16 0.87 -0.75 4.39 4.75 2bj3B1 THR 131 HB 0.06 0.07 0.04 -0.04 4.32 4.46 2bj3B1 THR 131 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.08 2bj3B1 SER 132 H -0.23 0.03 0.25 -0.55 8.46 7.96 2bj3B1 SER 132 HA -0.52 0.29 1.05 -0.75 4.49 4.57 2bj3B1 SER 132 HB2 -1.20 0.00 0.11 -0.04 3.95 2.81 2bj3B1 SER 132 HB3 -0.09 -0.17 0.24 -0.04 3.93 3.87 2bj3B1 THR 133 H -0.00 -0.09 0.24 -0.55 8.28 7.88 2bj3B1 THR 133 HA -0.04 0.33 0.94 -0.75 4.39 4.87 2bj3B1 THR 133 HB 0.00 0.07 0.18 -0.04 4.32 4.53 2bj3B1 THR 133 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 2bj3B1 GLY 134 H 0.02 -0.03 0.07 -0.55 8.43 7.95 2bj3B1 GLY 134 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 2bj3B1 GLY 134 HA3 0.02 0.25 0.65 -0.51 4.01 4.42 2bj3B1 LYS 135 H 0.09 -0.08 -0.09 -0.55 8.42 7.78 2bj3B1 LYS 135 HA 0.06 0.21 0.62 -0.75 4.32 4.46 2bj3B1 LYS 135 HB2 0.11 -0.07 0.03 -0.04 1.87 1.90 2bj3B1 LYS 135 HB3 0.06 0.05 0.08 -0.04 1.79 1.94 2bj3B1 LYS 135 HG2 0.04 0.09 -0.13 -0.04 1.46 1.42 2bj3B1 LYS 135 HG3 0.06 -0.06 -0.09 -0.04 1.46 1.32 2bj3B1 LYS 135 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 2bj3B1 LYS 135 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 2bj3B1 LYS 135 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.99 2bj3B1 LYS 135 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 2bj3B1 GLU 136 H 0.18 -0.05 0.02 -0.55 8.60 8.20 2bj3B1 GLU 136 HA 0.10 0.23 0.72 -0.75 4.29 4.59 2bj3B1 GLU 136 HB2 0.40 -0.13 0.04 -0.04 2.09 2.36 2bj3B1 GLU 136 HB3 0.08 0.05 -0.03 -0.04 1.99 2.05 2bj3B1 GLU 136 HG2 0.12 -0.11 -0.55 -0.04 2.34 1.76 2bj3B1 GLU 136 HG3 0.04 -0.00 -0.08 -0.04 2.34 2.25 2bj3B1 LEU 137 H 0.11 0.26 0.02 -0.55 8.37 8.21 2bj3B1 LEU 137 HA 0.20 0.29 0.86 -0.75 4.35 4.94 2bj3B1 LEU 137 HB2 0.08 -0.01 -0.17 -0.04 1.64 1.50 2bj3B1 LEU 137 HB3 0.08 -0.02 0.11 -0.04 1.64 1.77 2bj3B1 LEU 137 HG 0.08 0.01 -0.18 -0.04 1.64 1.50 2bj3B1 LEU 137 HD13 0.07 0.03 -0.21 -0.04 0.93 0.78 2bj3B1 LEU 137 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2bj3B1 VAL 138 H 0.31 0.62 0.15 -0.55 8.24 8.77 2bj3B1 VAL 138 HA 0.08 0.26 0.82 -0.75 4.13 4.54 2bj3B1 VAL 138 HB 0.13 0.01 0.06 -0.04 2.12 2.28 2bj3B1 VAL 138 HG13 0.01 0.04 0.07 -0.04 0.97 1.06 2bj3B1 VAL 138 HG23 -0.10 -0.00 -0.16 -0.04 0.95 0.64