============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 27 0.840 63.400 45.840 38.491 -99.200 -91.000 PHE 29 1.000 57.740 44.269 35.135 -99.200 -91.000 TYR 32 0.840 63.310 50.909 40.175 -99.200 -91.000 TYR 33 0.840 56.912 55.854 36.304 -99.200 -91.000 TRP 36 1.040 59.465 49.241 25.900 -99.200 -91.000 TRP6 36 1.020 60.578 47.387 24.956 -99.200 -91.000 PHE 45 1.000 70.798 56.500 23.418 -99.200 -91.000 TRP 47 1.040 59.943 58.344 26.535 -99.200 -91.000 TRP6 47 1.020 57.889 59.445 26.171 -99.200 -91.000 TYR 52 0.840 54.163 52.517 38.352 -99.200 -91.000 TYR 60 0.840 51.675 54.434 23.970 -99.200 -91.000 PHE 64 1.000 58.718 56.601 18.358 -99.200 -91.000 TYR 80 0.840 55.260 40.702 26.571 -99.200 -91.000 TYR 94 0.840 62.818 50.086 17.911 -99.200 -91.000 PHE 95 1.000 69.772 50.403 23.790 -99.200 -91.000 PHE 100 1.000 64.331 57.757 30.641 -99.200 -91.000 TYR 102 0.840 70.688 46.988 34.426 -99.200 -91.000 TRP 103 1.040 70.245 53.299 29.753 -99.200 -91.000 TRP6 103 1.020 69.284 54.291 27.842 -99.200 -91.000 TYR 122 0.840 85.111 31.915 4.623 -99.200 -91.000 TYR 145 0.840 76.872 39.519 10.050 -99.200 -91.000 PHE 146 1.000 69.558 41.592 6.241 -99.200 -91.000 TRP 154 1.040 89.128 36.363 18.904 -99.200 -91.000 TRP6 154 1.020 90.258 35.232 17.168 -99.200 -91.000 HIS 164 0.900 93.056 45.487 18.680 -99.200 -91.000 PHE 166 1.000 89.422 45.523 13.015 -99.200 -91.000 TYR 175 0.840 74.748 44.680 7.948 -99.200 -91.000 TRP 188 1.040 98.023 30.194 16.738 -99.200 -91.000 TRP6 188 1.020 99.213 30.455 14.721 -99.200 -91.000 HIS 199 0.900 73.162 36.176 11.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kj6H1 GLU 1 HA -0.01 -0.01 0.12 -0.75 4.29 3.64 3kj6H1 GLU 1 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.06 3kj6H1 GLU 1 HB3 -0.01 0.01 0.17 -0.04 1.99 2.11 3kj6H1 GLU 1 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 3kj6H1 GLU 1 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 3kj6H1 VAL 2 H -0.10 0.16 0.13 -0.55 8.24 7.88 3kj6H1 VAL 2 HA -0.09 0.03 0.82 -0.75 4.13 4.13 3kj6H1 VAL 2 HB -0.41 -0.02 0.10 -0.04 2.12 1.76 3kj6H1 VAL 2 HG13 -0.58 -0.04 -0.21 -0.04 0.97 0.09 3kj6H1 VAL 2 HG23 -0.11 0.06 0.03 -0.04 0.95 0.90 3kj6H1 GLN 3 H -0.08 0.17 0.01 -0.55 8.47 8.02 3kj6H1 GLN 3 HA -0.08 0.04 0.38 -0.75 4.36 3.95 3kj6H1 GLN 3 HB2 0.11 -0.07 -0.06 -0.04 2.15 2.08 3kj6H1 GLN 3 HB3 0.05 0.20 -0.13 -0.04 2.02 2.10 3kj6H1 GLN 3 HG2 -0.01 0.22 -0.26 -0.04 2.40 2.30 3kj6H1 GLN 3 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 3kj6H1 GLN 3 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 3kj6H1 GLN 3 HE22 -0.00 0.11 -0.03 -0.04 7.69 7.72 3kj6H1 LEU 4 H 0.30 0.24 0.03 -0.55 8.37 8.40 3kj6H1 LEU 4 HA 0.07 0.23 0.73 -0.75 4.35 4.63 3kj6H1 LEU 4 HB2 0.12 -0.04 0.10 -0.04 1.64 1.78 3kj6H1 LEU 4 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 3kj6H1 LEU 4 HG 0.13 0.02 -0.14 -0.04 1.64 1.61 3kj6H1 LEU 4 HD13 0.14 -0.04 -0.33 -0.04 0.93 0.66 3kj6H1 LEU 4 HD23 -0.05 0.04 -0.22 -0.04 0.89 0.62 3kj6H1 GLN 5 H 0.03 0.72 0.09 -0.55 8.47 8.76 3kj6H1 GLN 5 HA 0.05 0.07 0.61 -0.75 4.36 4.34 3kj6H1 GLN 5 HB2 0.01 0.08 0.20 -0.04 2.15 2.40 3kj6H1 GLN 5 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 3kj6H1 GLN 5 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 3kj6H1 GLN 5 HG3 0.02 0.06 -0.02 -0.04 2.39 2.42 3kj6H1 GLN 5 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3kj6H1 GLN 5 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3kj6H1 GLN 6 H 0.04 0.29 0.25 -0.55 8.47 8.50 3kj6H1 GLN 6 HA 0.06 0.28 0.75 -0.75 4.36 4.69 3kj6H1 GLN 6 HB2 0.05 -0.14 -0.01 -0.04 2.15 2.00 3kj6H1 GLN 6 HB3 0.06 -0.09 -0.07 -0.04 2.02 1.88 3kj6H1 GLN 6 HG2 0.10 0.31 0.17 -0.04 2.40 2.95 3kj6H1 GLN 6 HG3 0.01 0.10 -0.28 -0.04 2.39 2.18 3kj6H1 GLN 6 HE21 0.02 0.06 -0.03 -0.04 6.97 6.97 3kj6H1 GLN 6 HE22 0.24 0.08 -0.08 -0.04 7.69 7.88 3kj6H1 SER 7 H 0.07 0.15 0.14 -0.55 8.46 8.27 3kj6H1 SER 7 HA 0.02 0.13 0.37 -0.75 4.49 4.25 3kj6H1 SER 7 HB2 0.04 -0.09 0.01 -0.04 3.95 3.86 3kj6H1 SER 7 HB3 0.01 0.15 0.04 -0.04 3.93 4.09 3kj6H1 GLY 8 H 0.02 -0.01 -0.13 -0.55 8.43 7.77 3kj6H1 GLY 8 HA2 -0.01 0.34 0.50 -0.51 4.01 4.33 3kj6H1 GLY 8 HA3 -0.01 0.19 0.63 -0.51 4.01 4.31 3kj6H1 ALA 9 H -0.02 0.37 -0.56 -0.55 8.40 7.64 3kj6H1 ALA 9 HA -0.03 0.22 0.76 -0.75 4.34 4.53 3kj6H1 ALA 9 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.31 3kj6H1 GLU 10 H -0.01 0.61 0.00 -0.55 8.60 8.65 3kj6H1 GLU 10 HA -0.01 0.18 0.82 -0.75 4.29 4.52 3kj6H1 GLU 10 HB2 0.01 -0.03 -0.25 -0.04 2.09 1.78 3kj6H1 GLU 10 HB3 0.02 -0.08 -0.08 -0.04 1.99 1.81 3kj6H1 GLU 10 HG2 -0.01 -0.10 -0.14 -0.04 2.34 2.05 3kj6H1 GLU 10 HG3 -0.00 0.03 -0.39 -0.04 2.34 1.94 3kj6H1 LEU 11 H -0.00 0.23 0.15 -0.55 8.37 8.20 3kj6H1 LEU 11 HA 0.02 0.22 0.99 -0.75 4.35 4.82 3kj6H1 LEU 11 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 3kj6H1 LEU 11 HB3 0.04 0.00 0.13 -0.04 1.64 1.76 3kj6H1 LEU 11 HG 0.15 0.01 -0.08 -0.04 1.64 1.68 3kj6H1 LEU 11 HD13 0.11 0.04 -0.20 -0.04 0.93 0.84 3kj6H1 LEU 11 HD23 0.11 0.03 0.06 -0.04 0.89 1.05 3kj6H1 ALA 12 H 0.05 0.52 0.26 -0.55 8.40 8.69 3kj6H1 ALA 12 HA 0.03 0.09 0.75 -0.75 4.34 4.45 3kj6H1 ALA 12 HB3 0.01 -0.00 -0.20 -0.04 1.41 1.18 3kj6H1 ARG 13 H 0.03 0.10 0.12 -0.55 8.46 8.16 3kj6H1 ARG 13 HA 0.05 0.30 0.34 -0.75 4.34 4.28 3kj6H1 ARG 13 HB2 0.02 -0.07 0.08 -0.04 1.90 1.89 3kj6H1 ARG 13 HB3 0.02 0.09 0.04 -0.04 1.80 1.91 3kj6H1 ARG 13 HG2 0.04 0.13 0.11 -0.04 1.67 1.91 3kj6H1 ARG 13 HG3 0.04 -0.03 0.06 -0.04 1.67 1.69 3kj6H1 ARG 13 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 3kj6H1 ARG 13 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 3kj6H1 PRO 14 HA 0.03 0.06 0.34 -0.51 4.44 4.36 3kj6H1 PRO 14 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 3kj6H1 PRO 14 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 3kj6H1 PRO 14 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 3kj6H1 PRO 14 HG3 0.03 -0.01 0.01 -0.04 2.03 2.01 3kj6H1 PRO 14 HD2 0.03 0.14 0.07 -0.04 3.68 3.88 3kj6H1 PRO 14 HD3 0.04 0.00 -0.29 -0.04 3.65 3.37 3kj6H1 GLY 15 H 0.01 0.61 0.13 -0.55 8.43 8.64 3kj6H1 GLY 15 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 3kj6H1 GLY 15 HA3 0.00 0.08 0.56 -0.51 4.01 4.15 3kj6H1 ALA 16 H 0.01 0.22 -0.47 -0.55 8.40 7.61 3kj6H1 ALA 16 HA -0.01 0.15 0.56 -0.75 4.34 4.29 3kj6H1 ALA 16 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 3kj6H1 SER 17 H -0.02 0.26 0.18 -0.55 8.46 8.34 3kj6H1 SER 17 HA -0.04 0.21 0.86 -0.75 4.49 4.78 3kj6H1 SER 17 HB2 -0.04 -0.06 0.01 -0.04 3.95 3.83 3kj6H1 SER 17 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.82 3kj6H1 VAL 18 H -0.07 0.54 0.31 -0.55 8.24 8.47 3kj6H1 VAL 18 HA -0.05 0.19 0.88 -0.75 4.13 4.40 3kj6H1 VAL 18 HB -0.07 -0.03 -0.05 -0.04 2.12 1.93 3kj6H1 VAL 18 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 3kj6H1 VAL 18 HG23 -0.12 -0.00 -0.04 -0.04 0.95 0.74 3kj6H1 LYS 19 H -0.05 0.21 0.05 -0.55 8.42 8.07 3kj6H1 LYS 19 HA -0.12 0.30 0.93 -0.75 4.32 4.68 3kj6H1 LYS 19 HB2 -0.08 0.01 -0.11 -0.04 1.87 1.65 3kj6H1 LYS 19 HB3 -0.05 -0.00 0.12 -0.04 1.79 1.82 3kj6H1 LYS 19 HG2 0.00 -0.02 -0.29 -0.04 1.46 1.12 3kj6H1 LYS 19 HG3 -0.09 0.01 -0.19 -0.04 1.46 1.15 3kj6H1 LYS 19 HD2 -0.15 0.01 -0.09 -0.04 1.69 1.43 3kj6H1 LYS 19 HD3 -0.20 -0.01 -0.08 -0.04 1.68 1.35 3kj6H1 LYS 19 HE2 -0.65 -0.03 -0.15 -0.04 2.99 2.12 3kj6H1 LYS 19 HE3 -0.21 0.02 -0.13 -0.04 2.99 2.63 3kj6H1 LEU 20 H -0.20 0.44 0.12 -0.55 8.37 8.19 3kj6H1 LEU 20 HA 0.04 0.05 0.51 -0.75 4.35 4.20 3kj6H1 LEU 20 HB2 -0.32 0.03 0.14 -0.04 1.64 1.45 3kj6H1 LEU 20 HB3 0.17 0.05 -0.03 -0.04 1.64 1.79 3kj6H1 LEU 20 HG 0.06 -0.04 -0.03 -0.04 1.64 1.59 3kj6H1 LEU 20 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.63 3kj6H1 LEU 20 HD23 -0.13 0.02 -0.03 -0.04 0.89 0.70 3kj6H1 SER 21 H 0.16 0.11 0.25 -0.55 8.46 8.42 3kj6H1 SER 21 HA 0.14 0.27 0.95 -0.75 4.49 5.09 3kj6H1 SER 21 HB2 -0.12 -0.02 -0.06 -0.04 3.95 3.71 3kj6H1 SER 21 HB3 0.28 0.05 -0.06 -0.04 3.93 4.16 3kj6H1 CYS 22 H -0.03 0.30 0.14 -0.55 8.50 8.36 3kj6H1 CYS 22 HA 0.03 0.40 0.93 -0.75 4.58 5.19 3kj6H1 CYS 22 HB2 -0.11 -0.02 -0.21 -0.04 2.97 2.59 3kj6H1 CYS 22 HB3 0.02 0.00 0.17 -0.04 2.97 3.13 3kj6H1 LYS 23 H -0.01 0.49 0.18 -0.55 8.42 8.52 3kj6H1 LYS 23 HA -0.12 0.15 0.81 -0.75 4.32 4.41 3kj6H1 LYS 23 HB2 -0.06 -0.06 0.02 -0.04 1.87 1.73 3kj6H1 LYS 23 HB3 -0.03 -0.08 0.20 -0.04 1.79 1.85 3kj6H1 LYS 23 HG2 -0.06 -0.00 -0.13 -0.04 1.46 1.23 3kj6H1 LYS 23 HG3 -0.11 0.20 -0.05 -0.04 1.46 1.46 3kj6H1 LYS 23 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 3kj6H1 LYS 23 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 3kj6H1 LYS 23 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 3kj6H1 LYS 23 HE3 -0.08 0.17 0.00 -0.04 2.99 3.04 3kj6H1 ALA 24 H -0.05 0.36 0.44 -0.55 8.40 8.60 3kj6H1 ALA 24 HA 0.06 0.23 0.92 -0.75 4.34 4.80 3kj6H1 ALA 24 HB3 0.26 -0.03 0.08 -0.04 1.41 1.69 3kj6H1 SER 25 H 0.03 0.54 0.30 -0.55 8.46 8.78 3kj6H1 SER 25 HA -0.12 -0.01 0.70 -0.75 4.49 4.31 3kj6H1 SER 25 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 3kj6H1 SER 25 HB3 -0.07 0.14 -0.07 -0.04 3.93 3.89 3kj6H1 GLY 26 H -0.08 -0.12 0.31 -0.55 8.43 8.00 3kj6H1 GLY 26 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 3kj6H1 GLY 26 HA3 0.01 0.18 0.82 -0.51 4.01 4.51 3kj6H1 TYR 27 H -0.12 0.03 0.29 -0.55 8.29 7.94 3kj6H1 TYR 27 HA 0.01 0.14 0.47 -0.75 4.56 4.42 3kj6H1 TYR 27 HB2 0.07 -0.04 0.10 -0.04 3.06 3.16 3kj6H1 TYR 27 HB3 -0.06 0.17 -0.24 -0.04 2.98 2.81 3kj6H1 TYR 27 HD2 0.06 -0.02 -0.28 -0.04 7.15 6.87 3kj6H1 TYR 27 HE2 0.00 0.04 -0.15 -0.04 6.85 6.70 3kj6H1 ILE 28 H 0.23 0.19 0.08 -0.55 8.25 8.20 3kj6H1 ILE 28 HA -0.09 0.15 0.74 -0.75 4.18 4.23 3kj6H1 ILE 28 HB 0.07 0.01 0.11 -0.04 1.89 2.04 3kj6H1 ILE 28 HG12 0.00 0.05 -0.05 -0.04 1.49 1.46 3kj6H1 ILE 28 HG13 0.06 -0.04 0.03 -0.04 1.21 1.22 3kj6H1 ILE 28 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3kj6H1 ILE 28 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 3kj6H1 PHE 29 H -0.11 0.29 0.20 -0.55 8.34 8.16 3kj6H1 PHE 29 HA -0.41 0.06 0.24 -0.75 4.62 3.75 3kj6H1 PHE 29 HB2 -0.25 0.13 0.19 -0.04 3.15 3.18 3kj6H1 PHE 29 HB3 -0.15 -0.01 0.12 -0.04 3.06 2.98 3kj6H1 PHE 29 HD2 -0.14 0.01 -0.08 -0.04 7.28 7.03 3kj6H1 PHE 29 HE2 -0.04 -0.06 -0.18 -0.04 7.38 7.06 3kj6H1 PHE 29 HZ -0.03 -0.05 -0.33 -0.04 7.32 6.88 3kj6H1 THR 30 H 0.00 0.09 -0.32 -0.55 8.28 7.51 3kj6H1 THR 30 HA -0.35 0.07 0.44 -0.75 4.39 3.79 3kj6H1 THR 30 HB -0.02 0.03 -0.01 -0.04 4.32 4.27 3kj6H1 THR 30 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 3kj6H1 ASP 31 H -0.04 0.41 -0.47 -0.55 8.40 7.75 3kj6H1 ASP 31 HA -0.15 0.15 0.90 -0.75 4.63 4.78 3kj6H1 ASP 31 HB2 0.08 0.16 0.06 -0.04 2.71 2.97 3kj6H1 ASP 31 HB3 -0.30 -0.04 0.09 -0.04 2.70 2.41 3kj6H1 TYR 32 H -0.10 0.31 0.14 -0.55 8.29 8.09 3kj6H1 TYR 32 HA -0.11 0.13 0.95 -0.75 4.56 4.78 3kj6H1 TYR 32 HB2 -0.09 -0.03 0.03 -0.04 3.06 2.93 3kj6H1 TYR 32 HB3 -0.15 0.21 -0.05 -0.04 2.98 2.95 3kj6H1 TYR 32 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.06 3kj6H1 TYR 32 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.69 3kj6H1 TYR 33 H 0.10 0.10 0.08 -0.55 8.29 8.02 3kj6H1 TYR 33 HA -0.06 0.05 0.60 -0.75 4.56 4.40 3kj6H1 TYR 33 HB2 -0.03 -0.05 -0.07 -0.04 3.06 2.86 3kj6H1 TYR 33 HB3 0.01 0.04 -0.19 -0.04 2.98 2.79 3kj6H1 TYR 33 HD2 0.13 0.03 -0.10 -0.04 7.15 7.17 3kj6H1 TYR 33 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3kj6H1 ILE 34 H 0.00 0.60 0.28 -0.55 8.25 8.59 3kj6H1 ILE 34 HA -0.18 0.20 0.93 -0.75 4.18 4.38 3kj6H1 ILE 34 HB -0.19 0.07 0.07 -0.04 1.89 1.81 3kj6H1 ILE 34 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 3kj6H1 ILE 34 HG13 0.02 -0.10 -0.17 -0.04 1.21 0.92 3kj6H1 ILE 34 HG23 -0.21 0.02 -0.09 -0.04 0.93 0.61 3kj6H1 ILE 34 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 3kj6H1 ASN 35 H -0.35 0.26 0.20 -0.55 8.53 8.09 3kj6H1 ASN 35 HA 0.02 0.26 1.15 -0.75 4.76 5.44 3kj6H1 ASN 35 HB2 -0.61 -0.19 0.05 -0.04 2.88 2.09 3kj6H1 ASN 35 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 3kj6H1 ASN 35 HD21 -0.10 0.04 -0.13 -0.04 7.03 6.80 3kj6H1 ASN 35 HD22 0.33 0.00 -0.10 -0.04 7.74 7.93 3kj6H1 TRP 36 H 0.15 0.50 0.33 -0.55 7.97 8.41 3kj6H1 TRP 36 HA 0.01 0.44 1.15 -0.75 4.62 5.47 3kj6H1 TRP 36 HB2 -0.15 -0.09 0.15 -0.04 3.23 3.11 3kj6H1 TRP 36 HB3 -0.03 0.03 -0.02 -0.04 3.23 3.17 3kj6H1 TRP 36 HD1 -0.06 -0.05 -0.19 -0.04 7.22 6.88 3kj6H1 TRP 36 HE1 0.00 0.01 -0.28 -0.04 10.20 9.89 3kj6H1 TRP 36 HE3 0.07 0.01 -0.23 -0.04 7.59 7.40 3kj6H1 TRP 36 HZ2 -0.01 0.23 -0.35 -0.04 7.44 7.27 3kj6H1 TRP 36 HZ3 0.03 -0.02 -0.23 -0.04 7.13 6.87 3kj6H1 TRP 36 HH2 0.00 -0.00 -0.56 -0.04 7.19 6.59 3kj6H1 VAL 37 H 0.26 0.52 0.24 -0.55 8.24 8.70 3kj6H1 VAL 37 HA 0.24 0.12 1.04 -0.75 4.13 4.78 3kj6H1 VAL 37 HB 0.48 -0.03 0.00 -0.04 2.12 2.54 3kj6H1 VAL 37 HG13 0.61 0.01 -0.31 -0.04 0.97 1.24 3kj6H1 VAL 37 HG23 0.30 -0.02 -0.23 -0.04 0.95 0.96 3kj6H1 ARG 38 H 0.20 0.60 0.25 -0.55 8.46 8.96 3kj6H1 ARG 38 HA -0.09 0.24 1.01 -0.75 4.34 4.75 3kj6H1 ARG 38 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 3kj6H1 ARG 38 HB3 0.11 0.05 0.17 -0.04 1.80 2.09 3kj6H1 ARG 38 HG2 -0.14 -0.02 -0.39 -0.04 1.67 1.08 3kj6H1 ARG 38 HG3 -0.71 0.04 -0.18 -0.04 1.67 0.78 3kj6H1 ARG 38 HD2 0.26 -0.05 -0.07 -0.04 3.22 3.33 3kj6H1 ARG 38 HD3 0.08 0.04 -0.14 -0.04 3.22 3.15 3kj6H1 GLN 39 H -0.04 0.75 0.23 -0.55 8.47 8.86 3kj6H1 GLN 39 HA -0.07 0.32 0.95 -0.75 4.36 4.81 3kj6H1 GLN 39 HB2 -0.08 -0.14 -0.12 -0.04 2.15 1.78 3kj6H1 GLN 39 HB3 0.16 -0.05 0.16 -0.04 2.02 2.25 3kj6H1 GLN 39 HG2 -0.22 0.10 -0.16 -0.04 2.40 2.08 3kj6H1 GLN 39 HG3 -0.69 0.23 -0.09 -0.04 2.39 1.79 3kj6H1 GLN 39 HE21 -0.33 -0.08 -0.04 -0.04 6.97 6.48 3kj6H1 GLN 39 HE22 -0.75 0.17 -0.02 -0.04 7.69 7.05 3kj6H1 ARG 40 H -0.05 0.17 -0.00 -0.55 8.46 8.03 3kj6H1 ARG 40 HA -0.06 0.02 0.54 -0.75 4.34 4.09 3kj6H1 ARG 40 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 3kj6H1 ARG 40 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 3kj6H1 ARG 40 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 3kj6H1 ARG 40 HG3 0.00 0.20 0.18 -0.04 1.67 2.01 3kj6H1 ARG 40 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3kj6H1 ARG 40 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 3kj6H1 THR 41 H -0.02 0.16 0.18 -0.55 8.28 8.05 3kj6H1 THR 41 HA -0.03 0.01 0.40 -0.75 4.39 4.02 3kj6H1 THR 41 HB 0.01 0.01 0.14 -0.04 4.32 4.44 3kj6H1 THR 41 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 3kj6H1 GLY 42 H -0.04 0.12 0.22 -0.55 8.43 8.19 3kj6H1 GLY 42 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 3kj6H1 GLY 42 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 3kj6H1 GLN 43 H -0.08 0.58 -0.45 -0.55 8.47 7.98 3kj6H1 GLN 43 HA -0.05 0.13 0.83 -0.75 4.36 4.52 3kj6H1 GLN 43 HB2 -0.04 -0.02 -0.11 -0.04 2.15 1.94 3kj6H1 GLN 43 HB3 -0.02 -0.12 0.08 -0.04 2.02 1.92 3kj6H1 GLN 43 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 3kj6H1 GLN 43 HG3 -0.01 0.19 -0.31 -0.04 2.39 2.22 3kj6H1 GLN 43 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3kj6H1 GLN 43 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3kj6H1 GLY 44 H -0.04 0.06 0.09 -0.55 8.43 7.99 3kj6H1 GLY 44 HA2 -0.20 0.08 0.38 -0.51 4.01 3.75 3kj6H1 GLY 44 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 3kj6H1 PHE 45 H 0.31 0.08 0.17 -0.55 8.34 8.35 3kj6H1 PHE 45 HA 0.15 0.34 0.85 -0.75 4.62 5.22 3kj6H1 PHE 45 HB2 0.18 -0.04 0.03 -0.04 3.15 3.27 3kj6H1 PHE 45 HB3 0.29 -0.06 -0.07 -0.04 3.06 3.18 3kj6H1 PHE 45 HD2 0.18 -0.04 -0.08 -0.04 7.28 7.30 3kj6H1 PHE 45 HE2 -0.29 0.01 -0.07 -0.04 7.38 7.00 3kj6H1 PHE 45 HZ -0.41 0.03 -0.06 -0.04 7.32 6.84 3kj6H1 GLU 46 H 0.32 0.69 0.29 -0.55 8.60 9.34 3kj6H1 GLU 46 HA 0.31 0.08 0.69 -0.75 4.29 4.61 3kj6H1 GLU 46 HB2 0.36 0.01 0.03 -0.04 2.09 2.46 3kj6H1 GLU 46 HB3 0.23 0.06 0.01 -0.04 1.99 2.25 3kj6H1 GLU 46 HG2 0.20 0.15 0.03 -0.04 2.34 2.69 3kj6H1 GLU 46 HG3 0.32 -0.11 0.16 -0.04 2.34 2.66 3kj6H1 TRP 47 H 0.48 0.15 0.07 -0.55 7.97 8.12 3kj6H1 TRP 47 HA 0.20 0.00 0.52 -0.75 4.62 4.58 3kj6H1 TRP 47 HB2 0.17 0.01 0.07 -0.04 3.23 3.43 3kj6H1 TRP 47 HB3 0.16 0.01 0.11 -0.04 3.23 3.46 3kj6H1 TRP 47 HD1 0.27 -0.04 -0.08 -0.04 7.22 7.33 3kj6H1 TRP 47 HE1 0.05 0.02 -0.36 -0.04 10.20 9.87 3kj6H1 TRP 47 HE3 0.16 -0.04 -0.12 -0.04 7.59 7.55 3kj6H1 TRP 47 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 3kj6H1 TRP 47 HZ3 0.13 -0.04 -0.20 -0.04 7.13 6.98 3kj6H1 TRP 47 HH2 0.07 0.07 -0.51 -0.04 7.19 6.78 3kj6H1 ILE 48 H -0.36 0.58 0.50 -0.55 8.25 8.42 3kj6H1 ILE 48 HA -0.72 0.11 0.84 -0.75 4.18 3.66 3kj6H1 ILE 48 HB -0.27 0.13 0.20 -0.04 1.89 1.91 3kj6H1 ILE 48 HG12 -1.69 0.00 -0.02 -0.04 1.49 -0.26 3kj6H1 ILE 48 HG13 -0.29 -0.01 0.04 -0.04 1.21 0.92 3kj6H1 ILE 48 HG23 -0.51 -0.02 -0.12 -0.04 0.93 0.24 3kj6H1 ILE 48 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 3kj6H1 GLY 49 H -0.87 0.29 0.35 -0.55 8.43 7.66 3kj6H1 GLY 49 HA2 -1.21 0.25 0.53 -0.51 4.01 3.07 3kj6H1 GLY 49 HA3 -0.50 0.03 0.34 -0.51 4.01 3.36 3kj6H1 GLU 50 H 0.06 0.46 0.16 -0.55 8.60 8.74 3kj6H1 GLU 50 HA 0.17 0.20 0.98 -0.75 4.29 4.89 3kj6H1 GLU 50 HB2 0.62 -0.02 -0.15 -0.04 2.09 2.50 3kj6H1 GLU 50 HB3 0.36 0.01 0.13 -0.04 1.99 2.45 3kj6H1 GLU 50 HG2 0.14 0.02 -0.35 -0.04 2.34 2.11 3kj6H1 GLU 50 HG3 0.05 -0.01 -0.24 -0.04 2.34 2.10 3kj6H1 ILE 51 H 0.13 0.36 0.18 -0.55 8.25 8.38 3kj6H1 ILE 51 HA 0.11 0.27 0.90 -0.75 4.18 4.70 3kj6H1 ILE 51 HB 0.04 -0.06 -0.08 -0.04 1.89 1.75 3kj6H1 ILE 51 HG12 0.09 0.09 -0.32 -0.04 1.49 1.32 3kj6H1 ILE 51 HG13 0.09 -0.01 -0.29 -0.04 1.21 0.97 3kj6H1 ILE 51 HG23 0.17 0.00 -0.02 -0.04 0.93 1.04 3kj6H1 ILE 51 HD13 0.08 -0.02 -0.66 -0.04 0.88 0.24 3kj6H1 TYR 52 H 0.25 0.56 0.07 -0.55 8.29 8.62 3kj6H1 TYR 52 HA -0.05 0.18 0.86 -0.75 4.56 4.79 3kj6H1 TYR 52 HB2 0.14 0.07 0.02 -0.04 3.06 3.25 3kj6H1 TYR 52 HB3 0.03 -0.11 0.20 -0.04 2.98 3.05 3kj6H1 TYR 52 HD2 -1.00 -0.16 -0.11 -0.04 7.15 5.84 3kj6H1 TYR 52 HE2 -0.34 0.06 -0.12 -0.04 6.85 6.41 3kj6H1 PRO 53 HA -0.03 0.02 0.09 -0.51 4.44 4.00 3kj6H1 PRO 53 HB2 -0.30 0.00 -0.22 -0.04 2.28 1.72 3kj6H1 PRO 53 HB3 -0.41 -0.02 -0.07 -0.04 2.02 1.48 3kj6H1 PRO 53 HG2 -0.76 -0.14 0.04 -0.04 2.03 1.14 3kj6H1 PRO 53 HG3 -0.91 0.27 0.08 -0.04 2.03 1.43 3kj6H1 PRO 53 HD2 -0.56 0.07 0.28 -0.04 3.68 3.43 3kj6H1 PRO 53 HD3 -0.30 0.17 0.14 -0.04 3.65 3.62 3kj6H1 GLY 54 H -0.85 0.09 -0.29 -0.55 8.43 6.83 3kj6H1 GLY 54 HA2 -0.04 0.03 0.32 -0.51 4.01 3.81 3kj6H1 GLY 54 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 3kj6H1 SER 55 H 0.69 -0.02 -0.15 -0.55 8.46 8.43 3kj6H1 SER 55 HA 0.10 0.13 0.60 -0.75 4.49 4.57 3kj6H1 SER 55 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 3kj6H1 SER 55 HB3 0.11 -0.09 0.20 -0.04 3.93 4.12 3kj6H1 GLY 56 H 0.19 -0.13 0.18 -0.55 8.43 8.13 3kj6H1 GLY 56 HA2 0.10 0.06 0.21 -0.51 4.01 3.87 3kj6H1 GLY 56 HA3 0.08 0.14 0.49 -0.51 4.01 4.21 3kj6H1 ASN 57 H 0.12 -0.10 0.17 -0.55 8.53 8.17 3kj6H1 ASN 57 HA 0.08 0.08 0.45 -0.75 4.76 4.62 3kj6H1 ASN 57 HB2 0.10 -0.08 0.21 -0.04 2.88 3.06 3kj6H1 ASN 57 HB3 0.10 0.06 -0.00 -0.04 2.79 2.91 3kj6H1 ASN 57 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 3kj6H1 ASN 57 HD22 0.04 0.01 -0.01 -0.04 7.74 7.75 3kj6H1 ILE 58 H 0.07 0.22 0.28 -0.55 8.25 8.28 3kj6H1 ILE 58 HA 0.01 0.19 0.97 -0.75 4.18 4.60 3kj6H1 ILE 58 HB 0.02 0.01 0.13 -0.04 1.89 2.01 3kj6H1 ILE 58 HG12 0.04 -0.13 -0.20 -0.04 1.49 1.16 3kj6H1 ILE 58 HG13 0.07 0.40 0.01 -0.04 1.21 1.65 3kj6H1 ILE 58 HG23 -0.48 -0.03 -0.18 -0.04 0.93 0.20 3kj6H1 ILE 58 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 3kj6H1 ASP 59 H 0.01 0.40 0.10 -0.55 8.40 8.36 3kj6H1 ASP 59 HA 0.12 0.19 0.98 -0.75 4.63 5.17 3kj6H1 ASP 59 HB2 0.30 -0.05 0.16 -0.04 2.71 3.08 3kj6H1 ASP 59 HB3 0.25 0.06 0.02 -0.04 2.70 2.99 3kj6H1 TYR 60 H 0.27 0.18 0.11 -0.55 8.29 8.30 3kj6H1 TYR 60 HA -0.21 0.10 0.80 -0.75 4.56 4.50 3kj6H1 TYR 60 HB2 0.05 -0.04 -0.01 -0.04 3.06 3.02 3kj6H1 TYR 60 HB3 -0.01 0.12 -0.03 -0.04 2.98 3.02 3kj6H1 TYR 60 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 3kj6H1 TYR 60 HE2 -0.03 -0.08 -0.14 -0.04 6.85 6.55 3kj6H1 ASN 61 H -0.16 0.65 0.25 -0.55 8.53 8.73 3kj6H1 ASN 61 HA 0.48 0.09 0.78 -0.75 4.76 5.36 3kj6H1 ASN 61 HB2 -0.03 0.11 0.02 -0.04 2.88 2.93 3kj6H1 ASN 61 HB3 0.42 -0.06 0.26 -0.04 2.79 3.37 3kj6H1 ASN 61 HD21 0.38 -0.06 0.05 -0.04 7.03 7.35 3kj6H1 ASN 61 HD22 0.62 0.34 0.10 -0.04 7.74 8.76 3kj6H1 GLU 62 H 0.22 0.20 0.11 -0.55 8.60 8.59 3kj6H1 GLU 62 HA 0.10 0.07 0.31 -0.75 4.29 4.01 3kj6H1 GLU 62 HB2 0.10 -0.04 0.14 -0.04 2.09 2.25 3kj6H1 GLU 62 HB3 0.05 0.05 -0.03 -0.04 1.99 2.03 3kj6H1 GLU 62 HG2 0.08 0.02 0.07 -0.04 2.34 2.47 3kj6H1 GLU 62 HG3 0.12 0.01 0.09 -0.04 2.34 2.52 3kj6H1 ARG 63 H 0.06 0.03 -0.35 -0.55 8.46 7.65 3kj6H1 ARG 63 HA -0.11 0.07 0.40 -0.75 4.34 3.95 3kj6H1 ARG 63 HB2 -0.22 -0.03 0.08 -0.04 1.90 1.70 3kj6H1 ARG 63 HB3 -0.62 0.06 -0.03 -0.04 1.80 1.16 3kj6H1 ARG 63 HG2 -0.12 0.03 0.03 -0.04 1.67 1.57 3kj6H1 ARG 63 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.56 3kj6H1 ARG 63 HD2 -0.12 0.04 -0.00 -0.04 3.22 3.09 3kj6H1 ARG 63 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 3kj6H1 PHE 64 H 0.13 0.24 -0.05 -0.55 8.34 8.11 3kj6H1 PHE 64 HA -0.01 0.13 0.64 -0.75 4.62 4.63 3kj6H1 PHE 64 HB2 -0.01 0.13 0.19 -0.04 3.15 3.42 3kj6H1 PHE 64 HB3 -0.02 -0.12 0.23 -0.04 3.06 3.12 3kj6H1 PHE 64 HD2 0.01 0.01 0.09 -0.04 7.28 7.36 3kj6H1 PHE 64 HE2 0.11 0.06 -0.07 -0.04 7.38 7.44 3kj6H1 PHE 64 HZ 0.11 0.02 -0.06 -0.04 7.32 7.35 3kj6H1 LYS 65 H 0.03 0.39 -0.67 -0.55 8.42 7.61 3kj6H1 LYS 65 HA -0.08 -0.01 0.25 -0.75 4.32 3.72 3kj6H1 LYS 65 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 3kj6H1 LYS 65 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.80 3kj6H1 LYS 65 HG2 -0.06 0.02 -0.17 -0.04 1.46 1.21 3kj6H1 LYS 65 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 3kj6H1 LYS 65 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 3kj6H1 LYS 65 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3kj6H1 LYS 65 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kj6H1 LYS 65 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 3kj6H1 ASP 66 H -0.05 0.15 -0.04 -0.55 8.40 7.90 3kj6H1 ASP 66 HA -0.11 0.17 0.57 -0.75 4.63 4.50 3kj6H1 ASP 66 HB2 -0.05 0.01 0.15 -0.04 2.71 2.78 3kj6H1 ASP 66 HB3 -0.05 -0.03 0.06 -0.04 2.70 2.63 3kj6H1 LYS 67 H -0.04 0.23 -0.89 -0.55 8.42 7.16 3kj6H1 LYS 67 HA -0.02 0.16 0.78 -0.75 4.32 4.48 3kj6H1 LYS 67 HB2 0.02 -0.00 -0.00 -0.04 1.87 1.84 3kj6H1 LYS 67 HB3 0.13 -0.08 0.19 -0.04 1.79 2.00 3kj6H1 LYS 67 HG2 0.19 -0.06 -0.04 -0.04 1.46 1.51 3kj6H1 LYS 67 HG3 0.06 -0.06 -0.20 -0.04 1.46 1.22 3kj6H1 LYS 67 HD2 0.01 0.19 0.06 -0.04 1.69 1.90 3kj6H1 LYS 67 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 3kj6H1 LYS 67 HE2 0.09 -0.10 -0.08 -0.04 2.99 2.86 3kj6H1 LYS 67 HE3 0.03 -0.09 -0.15 -0.04 2.99 2.75 3kj6H1 ALA 68 H 0.03 0.41 0.23 -0.55 8.40 8.53 3kj6H1 ALA 68 HA -0.08 0.45 0.98 -0.75 4.34 4.94 3kj6H1 ALA 68 HB3 -0.05 -0.05 0.00 -0.04 1.41 1.26 3kj6H1 THR 69 H -0.08 0.52 0.26 -0.55 8.28 8.43 3kj6H1 THR 69 HA 0.18 0.11 0.73 -0.75 4.39 4.66 3kj6H1 THR 69 HB 0.04 0.03 0.03 -0.04 4.32 4.39 3kj6H1 THR 69 HG23 -0.15 0.02 -0.23 -0.04 1.22 0.83 3kj6H1 LEU 70 H 0.32 0.10 0.03 -0.55 8.37 8.28 3kj6H1 LEU 70 HA -0.10 0.18 0.62 -0.75 4.35 4.29 3kj6H1 LEU 70 HB2 -0.06 -0.03 -0.04 -0.04 1.64 1.47 3kj6H1 LEU 70 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 3kj6H1 LEU 70 HG -0.25 0.01 -0.10 -0.04 1.64 1.26 3kj6H1 LEU 70 HD13 0.04 -0.01 -0.25 -0.04 0.93 0.66 3kj6H1 LEU 70 HD23 -0.33 0.00 -0.14 -0.04 0.89 0.38 3kj6H1 THR 71 H 0.11 0.47 0.23 -0.55 8.28 8.55 3kj6H1 THR 71 HA 0.11 0.06 0.55 -0.75 4.39 4.36 3kj6H1 THR 71 HB 0.07 0.16 -0.11 -0.04 4.32 4.40 3kj6H1 THR 71 HG23 0.12 -0.03 -0.14 -0.04 1.22 1.13 3kj6H1 ALA 72 H 0.15 0.20 0.13 -0.55 8.40 8.33 3kj6H1 ALA 72 HA 0.24 0.19 1.05 -0.75 4.34 5.06 3kj6H1 ALA 72 HB3 0.23 0.02 -0.08 -0.04 1.41 1.54 3kj6H1 ASP 73 H 0.13 0.34 0.05 -0.55 8.40 8.37 3kj6H1 ASP 73 HA 0.09 0.16 0.86 -0.75 4.63 4.99 3kj6H1 ASP 73 HB2 0.23 0.11 -0.08 -0.04 2.71 2.93 3kj6H1 ASP 73 HB3 -0.02 -0.10 0.23 -0.04 2.70 2.77 3kj6H1 LYS 74 H 0.08 0.27 0.02 -0.55 8.42 8.24 3kj6H1 LYS 74 HA 0.15 0.04 0.24 -0.75 4.32 3.99 3kj6H1 LYS 74 HB2 0.04 -0.02 0.06 -0.04 1.87 1.90 3kj6H1 LYS 74 HB3 0.05 0.03 0.04 -0.04 1.79 1.86 3kj6H1 LYS 74 HG2 0.09 0.05 -0.05 -0.04 1.46 1.51 3kj6H1 LYS 74 HG3 0.09 -0.06 0.04 -0.04 1.46 1.49 3kj6H1 LYS 74 HD2 0.04 -0.07 0.04 -0.04 1.69 1.66 3kj6H1 LYS 74 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 3kj6H1 LYS 74 HE2 0.05 0.34 0.12 -0.04 2.99 3.46 3kj6H1 LYS 74 HE3 0.06 -0.07 0.04 -0.04 2.99 2.98 3kj6H1 SER 75 H -0.01 0.01 -0.32 -0.55 8.46 7.58 3kj6H1 SER 75 HA -0.04 0.14 0.52 -0.75 4.49 4.35 3kj6H1 SER 75 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 3kj6H1 SER 75 HB3 -0.02 -0.10 0.14 -0.04 3.93 3.91 3kj6H1 SER 76 H -0.06 0.03 0.03 -0.55 8.46 7.91 3kj6H1 SER 76 HA -0.10 0.09 0.32 -0.75 4.49 4.04 3kj6H1 SER 76 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 3kj6H1 SER 76 HB3 -0.07 0.04 0.09 -0.04 3.93 3.94 3kj6H1 SER 77 H -0.32 0.20 -0.86 -0.55 8.46 6.93 3kj6H1 SER 77 HA -1.37 -0.05 0.23 -0.75 4.49 2.54 3kj6H1 SER 77 HB2 -0.31 0.18 -0.02 -0.04 3.95 3.75 3kj6H1 SER 77 HB3 -0.50 -0.03 0.33 -0.04 3.93 3.69 3kj6H1 THR 78 H -0.45 0.11 -0.22 -0.55 8.28 7.17 3kj6H1 THR 78 HA -0.29 0.27 1.06 -0.75 4.39 4.67 3kj6H1 THR 78 HB -0.28 -0.06 -0.18 -0.04 4.32 3.76 3kj6H1 THR 78 HG23 -0.17 0.05 -0.22 -0.04 1.22 0.84 3kj6H1 ALA 79 H -0.03 0.56 0.32 -0.55 8.40 8.71 3kj6H1 ALA 79 HA 0.06 0.15 1.13 -0.75 4.34 4.93 3kj6H1 ALA 79 HB3 0.36 -0.00 0.01 -0.04 1.41 1.74 3kj6H1 TYR 80 H 0.26 0.79 0.38 -0.55 8.29 9.18 3kj6H1 TYR 80 HA 0.13 0.30 1.04 -0.75 4.56 5.28 3kj6H1 TYR 80 HB2 -0.03 -0.02 -0.06 -0.04 3.06 2.92 3kj6H1 TYR 80 HB3 -0.06 0.00 -0.13 -0.04 2.98 2.75 3kj6H1 TYR 80 HD2 0.03 0.08 -0.21 -0.04 7.15 7.01 3kj6H1 TYR 80 HE2 0.01 -0.00 -0.15 -0.04 6.85 6.66 3kj6H1 MET 81 H -0.36 0.65 0.21 -0.55 8.47 8.42 3kj6H1 MET 81 HA -0.46 0.15 0.66 -0.75 4.52 4.11 3kj6H1 MET 81 HB2 -2.45 0.01 -0.10 -0.04 2.15 -0.44 3kj6H1 MET 81 HB3 -1.43 -0.04 0.07 -0.04 2.03 0.59 3kj6H1 MET 81 HG2 -0.49 0.04 -0.53 -0.04 2.63 1.61 3kj6H1 MET 81 HG3 -0.55 -0.03 -0.19 -0.04 2.56 1.75 3kj6H1 MET 81 HE3 -0.59 -0.00 -0.11 -0.04 2.10 1.36 3kj6H1 GLN 82 H -0.17 0.69 0.12 -0.55 8.47 8.56 3kj6H1 GLN 82 HA -0.14 0.13 0.77 -0.75 4.36 4.36 3kj6H1 GLN 82 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.09 3kj6H1 GLN 82 HB3 -0.08 -0.01 0.25 -0.04 2.02 2.15 3kj6H1 GLN 82 HG2 -0.07 -0.00 -0.07 -0.04 2.40 2.22 3kj6H1 GLN 82 HG3 -0.08 0.04 -0.29 -0.04 2.39 2.01 3kj6H1 GLN 82 HE21 -0.06 -0.03 -0.13 -0.04 6.97 6.71 3kj6H1 GLN 82 HE22 -0.06 -0.00 -0.13 -0.04 7.69 7.46 3kj6H1 LEU 83 H -0.15 0.64 0.37 -0.55 8.37 8.69 3kj6H1 LEU 83 HA -0.11 0.21 0.89 -0.75 4.35 4.58 3kj6H1 LEU 83 HB2 -0.28 -0.01 -0.05 -0.04 1.64 1.25 3kj6H1 LEU 83 HB3 -0.16 -0.10 0.11 -0.04 1.64 1.45 3kj6H1 LEU 83 HG -0.08 0.03 -0.14 -0.04 1.64 1.41 3kj6H1 LEU 83 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 3kj6H1 LEU 83 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.31 3kj6H1 SER 84 H -0.05 0.45 0.16 -0.55 8.46 8.48 3kj6H1 SER 84 HA -0.04 0.09 0.77 -0.75 4.49 4.55 3kj6H1 SER 84 HB2 -0.04 0.21 0.09 -0.04 3.95 4.17 3kj6H1 SER 84 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.84 3kj6H1 SER 85 H -0.02 0.13 0.11 -0.55 8.46 8.13 3kj6H1 SER 85 HA -0.01 0.14 0.26 -0.75 4.49 4.13 3kj6H1 SER 85 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3kj6H1 SER 85 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 3kj6H1 LEU 86 H -0.01 0.51 -0.18 -0.55 8.37 8.15 3kj6H1 LEU 86 HA 0.02 0.06 0.18 -0.75 4.35 3.85 3kj6H1 LEU 86 HB2 0.01 -0.05 -0.15 -0.04 1.64 1.42 3kj6H1 LEU 86 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.50 3kj6H1 LEU 86 HG -0.02 0.19 -0.23 -0.04 1.64 1.54 3kj6H1 LEU 86 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.57 3kj6H1 LEU 86 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 3kj6H1 THR 87 H 0.05 0.17 0.18 -0.55 8.28 8.13 3kj6H1 THR 87 HA 0.03 0.18 0.84 -0.75 4.39 4.68 3kj6H1 THR 87 HB 0.02 0.22 -0.03 -0.04 4.32 4.49 3kj6H1 THR 87 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.11 3kj6H1 SER 88 H 0.04 0.21 0.16 -0.55 8.46 8.32 3kj6H1 SER 88 HA 0.06 0.17 0.38 -0.75 4.49 4.35 3kj6H1 SER 88 HB2 0.04 -0.00 0.10 -0.04 3.95 4.05 3kj6H1 SER 88 HB3 0.05 0.06 0.13 -0.04 3.93 4.13 3kj6H1 GLU 89 H 0.05 0.03 -0.40 -0.55 8.60 7.73 3kj6H1 GLU 89 HA 0.05 0.22 0.70 -0.75 4.29 4.51 3kj6H1 GLU 89 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 3kj6H1 GLU 89 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 3kj6H1 GLU 89 HG2 0.03 -0.12 0.00 -0.04 2.34 2.21 3kj6H1 GLU 89 HG3 0.04 0.04 -0.13 -0.04 2.34 2.25 3kj6H1 ASP 90 H 0.08 0.53 -0.30 -0.55 8.40 8.17 3kj6H1 ASP 90 HA 0.19 0.16 0.69 -0.75 4.63 4.91 3kj6H1 ASP 90 HB2 0.10 0.11 0.09 -0.04 2.71 2.98 3kj6H1 ASP 90 HB3 0.16 -0.01 0.02 -0.04 2.70 2.83 3kj6H1 SER 91 H 0.10 0.18 -0.17 -0.55 8.46 8.01 3kj6H1 SER 91 HA 0.13 0.07 0.39 -0.75 4.49 4.33 3kj6H1 SER 91 HB2 0.07 0.06 0.21 -0.04 3.95 4.25 3kj6H1 SER 91 HB3 0.07 0.08 0.15 -0.04 3.93 4.18 3kj6H1 ALA 92 H 0.09 0.47 0.35 -0.55 8.40 8.77 3kj6H1 ALA 92 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 3kj6H1 ALA 92 HB3 -0.20 0.07 -0.27 -0.04 1.41 0.97 3kj6H1 VAL 93 H -0.15 0.58 0.16 -0.55 8.24 8.28 3kj6H1 VAL 93 HA -0.13 0.20 0.90 -0.75 4.13 4.35 3kj6H1 VAL 93 HB -0.12 0.10 0.20 -0.04 2.12 2.26 3kj6H1 VAL 93 HG13 -0.74 -0.02 -0.26 -0.04 0.97 -0.09 3kj6H1 VAL 93 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 3kj6H1 TYR 94 H 0.05 0.66 0.33 -0.55 8.29 8.78 3kj6H1 TYR 94 HA 0.12 0.23 1.01 -0.75 4.56 5.17 3kj6H1 TYR 94 HB2 0.11 -0.01 0.20 -0.04 3.06 3.31 3kj6H1 TYR 94 HB3 0.30 -0.01 -0.04 -0.04 2.98 3.19 3kj6H1 TYR 94 HD2 0.06 0.00 -0.07 -0.04 7.15 7.09 3kj6H1 TYR 94 HE2 0.01 0.06 -0.05 -0.04 6.85 6.82 3kj6H1 PHE 95 H 0.39 0.89 0.38 -0.55 8.34 9.44 3kj6H1 PHE 95 HA 0.13 0.06 0.65 -0.75 4.62 4.70 3kj6H1 PHE 95 HB2 0.38 0.02 0.09 -0.04 3.15 3.60 3kj6H1 PHE 95 HB3 0.29 -0.08 -0.11 -0.04 3.06 3.11 3kj6H1 PHE 95 HD2 0.33 -0.01 -0.20 -0.04 7.28 7.36 3kj6H1 PHE 95 HE2 0.13 0.17 -0.11 -0.04 7.38 7.53 3kj6H1 PHE 95 HZ 0.06 0.03 -0.06 -0.04 7.32 7.31 3kj6H1 CYS 96 H 0.02 0.13 0.09 -0.55 8.50 8.19 3kj6H1 CYS 96 HA -0.98 0.32 1.00 -0.75 4.58 4.17 3kj6H1 CYS 96 HB2 -1.27 0.05 -0.08 -0.04 2.97 1.63 3kj6H1 CYS 96 HB3 -0.34 -0.08 0.15 -0.04 2.97 2.66 3kj6H1 VAL 97 H -0.47 0.61 0.21 -0.55 8.24 8.04 3kj6H1 VAL 97 HA -0.38 0.25 0.86 -0.75 4.13 4.11 3kj6H1 VAL 97 HB -0.79 -0.45 -0.02 -0.04 2.12 0.82 3kj6H1 VAL 97 HG13 -1.66 0.03 -0.24 -0.04 0.97 -0.93 3kj6H1 VAL 97 HG23 -0.62 0.05 -0.06 -0.04 0.95 0.27 3kj6H1 ARG 98 H -0.29 0.62 0.15 -0.55 8.46 8.39 3kj6H1 ARG 98 HA -0.25 0.27 0.81 -0.75 4.34 4.41 3kj6H1 ARG 98 HB2 -0.26 0.08 0.09 -0.04 1.90 1.77 3kj6H1 ARG 98 HB3 -0.39 -0.18 0.19 -0.04 1.80 1.38 3kj6H1 ARG 98 HG2 -0.77 0.02 0.09 -0.04 1.67 0.97 3kj6H1 ARG 98 HG3 -0.43 0.06 0.00 -0.04 1.67 1.26 3kj6H1 ARG 98 HD2 -2.64 -0.01 -0.10 -0.04 3.22 0.44 3kj6H1 ARG 98 HD3 -1.03 0.00 -0.08 -0.04 3.22 2.07 3kj6H1 GLY 99 H -0.46 0.04 -0.67 -0.55 8.43 6.80 3kj6H1 GLY 99 HA2 -0.58 0.00 0.14 -0.51 4.01 3.06 3kj6H1 GLY 99 HA3 -0.15 0.21 0.54 -0.51 4.01 4.10 3kj6H1 PHE 100 H -0.78 -0.03 -0.13 -0.55 8.34 6.85 3kj6H1 PHE 100 HA -0.70 -0.01 0.15 -0.75 4.62 3.30 3kj6H1 PHE 100 HB2 -0.12 0.25 -0.12 -0.04 3.15 3.12 3kj6H1 PHE 100 HB3 -0.09 0.03 0.07 -0.04 3.06 3.03 3kj6H1 PHE 100 HD2 -0.32 0.07 -0.15 -0.04 7.28 6.83 3kj6H1 PHE 100 HE2 -0.12 0.00 -0.12 -0.04 7.38 7.10 3kj6H1 PHE 100 HZ -0.09 -0.00 -0.10 -0.04 7.32 7.09 3kj6H1 GLY 101 H -0.21 -0.06 -0.97 -0.55 8.43 6.65 3kj6H1 GLY 101 HA2 0.04 0.21 0.76 -0.51 4.01 4.51 3kj6H1 GLY 101 HA3 -0.05 0.08 0.16 -0.51 4.01 3.69 3kj6H1 TYR 102 H -0.13 0.04 -0.08 -0.55 8.29 7.57 3kj6H1 TYR 102 HA 0.02 0.26 0.88 -0.75 4.56 4.98 3kj6H1 TYR 102 HB2 -0.18 0.05 -0.09 -0.04 3.06 2.80 3kj6H1 TYR 102 HB3 -0.26 -0.09 0.07 -0.04 2.98 2.66 3kj6H1 TYR 102 HD2 -0.06 -0.07 -0.20 -0.04 7.15 6.78 3kj6H1 TYR 102 HE2 0.00 -0.16 -0.03 -0.04 6.85 6.62 3kj6H1 TRP 103 H 0.05 0.24 -0.01 -0.55 7.97 7.71 3kj6H1 TRP 103 HA -0.17 -0.12 0.48 -0.75 4.62 4.06 3kj6H1 TRP 103 HB2 -0.31 0.08 0.03 -0.04 3.23 2.99 3kj6H1 TRP 103 HB3 -0.30 0.08 -0.07 -0.04 3.23 2.90 3kj6H1 TRP 103 HD1 -0.20 0.08 -0.23 -0.04 7.22 6.83 3kj6H1 TRP 103 HE1 -0.14 0.15 -0.17 -0.04 10.20 10.01 3kj6H1 TRP 103 HE3 -0.65 0.02 -0.12 -0.04 7.59 6.80 3kj6H1 TRP 103 HZ2 -0.28 0.04 -0.07 -0.04 7.44 7.09 3kj6H1 TRP 103 HZ3 -0.20 -0.01 -0.12 -0.04 7.13 6.76 3kj6H1 TRP 103 HH2 -0.58 -0.02 -0.10 -0.04 7.19 6.45 3kj6H1 GLY 104 H 0.08 0.00 -0.04 -0.55 8.43 7.93 3kj6H1 GLY 104 HA2 0.11 0.09 0.50 -0.51 4.01 4.19 3kj6H1 GLY 104 HA3 0.07 -0.04 0.41 -0.51 4.01 3.94 3kj6H1 GLN 105 H 0.10 0.36 0.22 -0.55 8.47 8.60 3kj6H1 GLN 105 HA 0.11 0.10 0.47 -0.75 4.36 4.29 3kj6H1 GLN 105 HB2 0.06 -0.17 0.17 -0.04 2.15 2.17 3kj6H1 GLN 105 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 3kj6H1 GLN 105 HG2 0.07 0.04 0.07 -0.04 2.40 2.54 3kj6H1 GLN 105 HG3 0.08 0.22 0.21 -0.04 2.39 2.87 3kj6H1 GLN 105 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 3kj6H1 GLN 105 HE22 0.05 0.03 -0.00 -0.04 7.69 7.73 3kj6H1 GLY 106 H 0.07 -0.04 -0.12 -0.55 8.43 7.78 3kj6H1 GLY 106 HA2 -0.22 0.01 0.24 -0.51 4.01 3.53 3kj6H1 GLY 106 HA3 -0.24 0.26 0.70 -0.51 4.01 4.23 3kj6H1 THR 107 H -0.06 0.51 0.18 -0.55 8.28 8.36 3kj6H1 THR 107 HA 0.00 0.06 0.89 -0.75 4.39 4.59 3kj6H1 THR 107 HB 0.15 0.06 0.14 -0.04 4.32 4.63 3kj6H1 THR 107 HG23 0.05 -0.01 -0.28 -0.04 1.22 0.94 3kj6H1 THR 108 H -0.02 0.73 -0.20 -0.55 8.28 8.24 3kj6H1 THR 108 HA -0.02 0.11 0.67 -0.75 4.39 4.38 3kj6H1 THR 108 HB -0.04 0.09 0.23 -0.04 4.32 4.56 3kj6H1 THR 108 HG23 -0.06 -0.04 -0.19 -0.04 1.22 0.89 3kj6H1 LEU 109 H 0.15 0.38 0.28 -0.55 8.37 8.62 3kj6H1 LEU 109 HA 0.04 0.20 0.69 -0.75 4.35 4.53 3kj6H1 LEU 109 HB2 0.10 -0.08 0.03 -0.04 1.64 1.64 3kj6H1 LEU 109 HB3 0.36 0.06 0.15 -0.04 1.64 2.17 3kj6H1 LEU 109 HG 0.10 -0.05 -0.38 -0.04 1.64 1.26 3kj6H1 LEU 109 HD13 0.01 0.07 -0.13 -0.04 0.93 0.83 3kj6H1 LEU 109 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.68 3kj6H1 THR 110 H 0.03 0.59 0.30 -0.55 8.28 8.65 3kj6H1 THR 110 HA 0.06 0.01 0.80 -0.75 4.39 4.51 3kj6H1 THR 110 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 3kj6H1 THR 110 HG23 -0.10 0.02 -0.05 -0.04 1.22 1.05 3kj6H1 VAL 111 H 0.09 0.10 0.05 -0.55 8.24 7.93 3kj6H1 VAL 111 HA 0.07 0.46 0.72 -0.75 4.13 4.63 3kj6H1 VAL 111 HB 0.07 -0.05 -0.02 -0.04 2.12 2.09 3kj6H1 VAL 111 HG13 0.05 0.00 -0.50 -0.04 0.97 0.48 3kj6H1 VAL 111 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 3kj6H1 SER 112 H 0.10 0.59 0.18 -0.55 8.46 8.78 3kj6H1 SER 112 HA 0.10 0.02 0.58 -0.75 4.49 4.44 3kj6H1 SER 112 HB2 0.28 0.11 -0.35 -0.04 3.95 3.95 3kj6H1 SER 112 HB3 0.35 0.11 -0.12 -0.04 3.93 4.24 3kj6H1 SER 113 H 0.04 0.14 0.15 -0.55 8.46 8.25 3kj6H1 SER 113 HA 0.03 0.13 0.66 -0.75 4.49 4.56 3kj6H1 SER 113 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 3kj6H1 SER 113 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 3kj6H1 ALA 114 H 0.03 -0.10 -0.40 -0.55 8.40 7.39 3kj6H1 ALA 114 HA -0.10 0.05 0.42 -0.75 4.34 3.96 3kj6H1 ALA 114 HB3 -0.45 0.02 -0.01 -0.04 1.41 0.93 3kj6H1 LYS 115 H -0.07 0.08 0.12 -0.55 8.42 7.99 3kj6H1 LYS 115 HA 0.07 0.12 0.63 -0.75 4.32 4.39 3kj6H1 LYS 115 HB2 0.04 0.08 0.04 -0.04 1.87 1.99 3kj6H1 LYS 115 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 3kj6H1 LYS 115 HG2 -0.04 -0.10 0.09 -0.04 1.46 1.37 3kj6H1 LYS 115 HG3 0.01 0.07 -0.18 -0.04 1.46 1.32 3kj6H1 LYS 115 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 3kj6H1 LYS 115 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3kj6H1 LYS 115 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 3kj6H1 LYS 115 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.93 3kj6H1 THR 116 H 0.12 0.08 0.12 -0.55 8.28 8.05 3kj6H1 THR 116 HA 0.35 0.19 0.48 -0.75 4.39 4.66 3kj6H1 THR 116 HB 0.11 -0.07 0.13 -0.04 4.32 4.45 3kj6H1 THR 116 HG23 0.16 0.10 -0.14 -0.04 1.22 1.30 3kj6H1 THR 117 H 0.31 0.45 0.22 -0.55 8.28 8.71 3kj6H1 THR 117 HA 0.12 0.15 0.77 -0.75 4.39 4.68 3kj6H1 THR 117 HB 0.09 0.10 -0.00 -0.04 4.32 4.46 3kj6H1 THR 117 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.92 3kj6H1 PRO 118 HA 0.15 -0.01 0.40 -0.51 4.44 4.48 3kj6H1 PRO 118 HB2 0.05 0.13 -0.03 -0.04 2.28 2.39 3kj6H1 PRO 118 HB3 0.13 -0.03 0.06 -0.04 2.02 2.14 3kj6H1 PRO 118 HG2 0.06 0.04 0.03 -0.04 2.03 2.12 3kj6H1 PRO 118 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 3kj6H1 PRO 118 HD2 0.09 0.11 0.21 -0.04 3.68 4.05 3kj6H1 PRO 118 HD3 0.13 0.12 0.02 -0.04 3.65 3.88 3kj6H1 PRO 119 HA 0.09 0.47 0.25 -0.51 4.44 4.74 3kj6H1 PRO 119 HB2 -0.01 -0.02 -0.29 -0.04 2.28 1.92 3kj6H1 PRO 119 HB3 0.03 -0.02 -0.24 -0.04 2.02 1.76 3kj6H1 PRO 119 HG2 -0.09 -0.00 -0.16 -0.04 2.03 1.74 3kj6H1 PRO 119 HG3 -0.22 -0.03 -0.16 -0.04 2.03 1.58 3kj6H1 PRO 119 HD2 -0.02 0.05 0.13 -0.04 3.68 3.80 3kj6H1 PRO 119 HD3 -0.43 0.09 0.07 -0.04 3.65 3.34 3kj6H1 SER 120 H 0.00 0.70 0.26 -0.55 8.46 8.87 3kj6H1 SER 120 HA -0.17 0.12 0.86 -0.75 4.49 4.54 3kj6H1 SER 120 HB2 -0.05 0.00 0.20 -0.04 3.95 4.06 3kj6H1 SER 120 HB3 -0.42 -0.04 0.02 -0.04 3.93 3.45 3kj6H1 VAL 121 H -0.32 0.20 0.05 -0.55 8.24 7.62 3kj6H1 VAL 121 HA -0.21 0.24 0.89 -0.75 4.13 4.29 3kj6H1 VAL 121 HB -0.15 0.01 0.01 -0.04 2.12 1.94 3kj6H1 VAL 121 HG13 -0.12 -0.01 -0.34 -0.04 0.97 0.46 3kj6H1 VAL 121 HG23 -0.13 0.00 -0.28 -0.04 0.95 0.51 3kj6H1 TYR 122 H -0.03 0.56 0.24 -0.55 8.29 8.50 3kj6H1 TYR 122 HA 0.02 0.23 0.98 -0.75 4.56 5.03 3kj6H1 TYR 122 HB2 0.03 -0.05 0.09 -0.04 3.06 3.09 3kj6H1 TYR 122 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 3kj6H1 TYR 122 HD2 0.02 0.06 0.01 -0.04 7.15 7.20 3kj6H1 TYR 122 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 3kj6H1 PRO 123 HA 0.10 0.06 0.77 -0.51 4.44 4.87 3kj6H1 PRO 123 HB2 0.12 0.07 -0.02 -0.04 2.28 2.40 3kj6H1 PRO 123 HB3 0.09 0.06 0.03 -0.04 2.02 2.15 3kj6H1 PRO 123 HG2 0.11 0.01 0.18 -0.04 2.03 2.28 3kj6H1 PRO 123 HG3 0.10 0.04 0.12 -0.04 2.03 2.25 3kj6H1 PRO 123 HD2 0.19 0.06 0.28 -0.04 3.68 4.17 3kj6H1 PRO 123 HD3 0.09 0.18 0.19 -0.04 3.65 4.07 3kj6H1 LEU 124 H 0.12 0.86 0.52 -0.55 8.37 9.32 3kj6H1 LEU 124 HA 0.06 0.12 0.95 -0.75 4.35 4.73 3kj6H1 LEU 124 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 3kj6H1 LEU 124 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 3kj6H1 LEU 124 HG 0.05 -0.03 -0.10 -0.04 1.64 1.51 3kj6H1 LEU 124 HD13 0.07 -0.00 -0.32 -0.04 0.93 0.64 3kj6H1 LEU 124 HD23 0.12 -0.01 -0.27 -0.04 0.89 0.69 3kj6H1 ALA 125 H 0.04 0.22 0.18 -0.55 8.40 8.29 3kj6H1 ALA 125 HA -0.12 0.10 0.85 -0.75 4.34 4.42 3kj6H1 ALA 125 HB3 0.17 0.01 0.05 -0.04 1.41 1.60 3kj6H1 PRO 126 HA 0.02 -0.03 0.36 -0.51 4.44 4.28 3kj6H1 PRO 126 HB2 0.13 -0.08 -0.14 -0.04 2.28 2.15 3kj6H1 PRO 126 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3kj6H1 PRO 126 HG2 0.38 0.07 0.02 -0.04 2.03 2.46 3kj6H1 PRO 126 HG3 0.46 0.01 0.01 -0.04 2.03 2.47 3kj6H1 PRO 126 HD2 -0.07 0.22 0.24 -0.04 3.68 4.03 3kj6H1 PRO 126 HD3 -0.26 0.10 0.11 -0.04 3.65 3.57 3kj6H1 GLY 127 H 0.03 0.06 0.13 -0.55 8.43 8.11 3kj6H1 GLY 127 HA2 0.04 0.17 0.36 -0.51 4.01 4.07 3kj6H1 GLY 127 HA3 0.03 -0.03 0.43 -0.51 4.01 3.93 3kj6H1 SER 128 H 0.03 0.13 0.06 -0.55 8.46 8.13 3kj6H1 SER 128 HA 0.03 0.17 0.45 -0.75 4.49 4.39 3kj6H1 SER 128 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 3kj6H1 SER 128 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 3kj6H1 ALA 129 H 0.06 0.57 -0.26 -0.55 8.40 8.22 3kj6H1 ALA 129 HA 0.07 0.05 0.14 -0.75 4.34 3.84 3kj6H1 ALA 129 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 3kj6H1 ALA 130 H 0.05 -0.01 -0.54 -0.55 8.40 7.36 3kj6H1 ALA 130 HA 0.03 0.19 0.54 -0.75 4.34 4.34 3kj6H1 ALA 130 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 3kj6H1 GLN 131 H 0.03 0.40 0.08 -0.55 8.47 8.44 3kj6H1 GLN 131 HA 0.05 0.08 0.62 -0.75 4.36 4.35 3kj6H1 GLN 131 HB2 0.04 0.03 0.04 -0.04 2.15 2.21 3kj6H1 GLN 131 HB3 0.03 0.02 0.21 -0.04 2.02 2.24 3kj6H1 GLN 131 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 3kj6H1 GLN 131 HG3 0.03 0.01 0.00 -0.04 2.39 2.40 3kj6H1 GLN 131 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 3kj6H1 GLN 131 HE22 0.02 0.06 -0.08 -0.04 7.69 7.65 3kj6H1 THR 132 H 0.03 0.36 -0.03 -0.55 8.28 8.10 3kj6H1 THR 132 HA 0.02 0.21 0.88 -0.75 4.39 4.73 3kj6H1 THR 132 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 3kj6H1 THR 132 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.90 3kj6H1 ASN 133 H 0.02 0.27 -0.13 -0.55 8.53 8.15 3kj6H1 ASN 133 HA 0.01 0.04 0.39 -0.75 4.76 4.44 3kj6H1 ASN 133 HB2 0.01 0.26 -0.04 -0.04 2.88 3.07 3kj6H1 ASN 133 HB3 0.02 0.17 -0.03 -0.04 2.79 2.91 3kj6H1 ASN 133 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 3kj6H1 ASN 133 HD22 0.00 0.21 0.11 -0.04 7.74 8.02 3kj6H1 SER 134 H 0.01 0.19 0.16 -0.55 8.46 8.27 3kj6H1 SER 134 HA 0.02 0.12 0.58 -0.75 4.49 4.46 3kj6H1 SER 134 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 3kj6H1 SER 134 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 3kj6H1 ALA 135 H 0.01 0.13 -0.18 -0.55 8.40 7.81 3kj6H1 ALA 135 HA 0.02 -0.13 1.12 -0.75 4.34 4.60 3kj6H1 ALA 135 HB3 -0.00 0.04 -0.10 -0.04 1.41 1.31 3kj6H1 VAL 136 H 0.03 0.41 0.23 -0.55 8.24 8.36 3kj6H1 VAL 136 HA -0.00 0.16 0.92 -0.75 4.13 4.45 3kj6H1 VAL 136 HB 0.12 -0.02 0.06 -0.04 2.12 2.24 3kj6H1 VAL 136 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.71 3kj6H1 VAL 136 HG23 0.15 -0.01 -0.08 -0.04 0.95 0.97 3kj6H1 THR 137 H -0.08 0.19 0.14 -0.55 8.28 7.97 3kj6H1 THR 137 HA -0.19 0.30 1.29 -0.75 4.39 5.04 3kj6H1 THR 137 HB -0.09 0.05 -0.11 -0.04 4.32 4.13 3kj6H1 THR 137 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.97 3kj6H1 LEU 138 H -0.37 0.30 0.21 -0.55 8.37 7.97 3kj6H1 LEU 138 HA -0.21 0.16 0.82 -0.75 4.35 4.36 3kj6H1 LEU 138 HB2 -0.25 -0.06 0.27 -0.04 1.64 1.56 3kj6H1 LEU 138 HB3 -0.56 0.08 0.22 -0.04 1.64 1.33 3kj6H1 LEU 138 HG -0.54 0.05 0.06 -0.04 1.64 1.17 3kj6H1 LEU 138 HD13 -0.70 0.00 -0.04 -0.04 0.93 0.15 3kj6H1 LEU 138 HD23 -1.29 -0.04 -0.15 -0.04 0.89 -0.63 3kj6H1 GLY 139 H 0.04 0.50 0.34 -0.55 8.43 8.76 3kj6H1 GLY 139 HA2 0.37 -0.06 0.47 -0.51 4.01 4.28 3kj6H1 GLY 139 HA3 0.17 0.13 0.65 -0.51 4.01 4.46 3kj6H1 CYS 140 H 0.50 0.39 0.33 -0.55 8.50 9.17 3kj6H1 CYS 140 HA 0.14 0.19 1.09 -0.75 4.58 5.24 3kj6H1 CYS 140 HB2 -0.05 0.08 -0.09 -0.04 2.97 2.87 3kj6H1 CYS 140 HB3 -0.07 -0.02 -0.09 -0.04 2.97 2.76 3kj6H1 LEU 141 H 0.11 0.90 0.31 -0.55 8.37 9.14 3kj6H1 LEU 141 HA 0.12 0.10 0.97 -0.75 4.35 4.79 3kj6H1 LEU 141 HB2 0.11 -0.03 -0.05 -0.04 1.64 1.63 3kj6H1 LEU 141 HB3 0.18 0.03 0.19 -0.04 1.64 1.99 3kj6H1 LEU 141 HG 0.09 -0.03 -0.07 -0.04 1.64 1.58 3kj6H1 LEU 141 HD13 0.22 -0.01 -0.10 -0.04 0.93 1.00 3kj6H1 LEU 141 HD23 0.10 0.03 -0.22 -0.04 0.89 0.76 3kj6H1 VAL 142 H 0.09 0.30 0.22 -0.55 8.24 8.30 3kj6H1 VAL 142 HA -0.01 0.24 0.79 -0.75 4.13 4.40 3kj6H1 VAL 142 HB -0.04 -0.05 -0.12 -0.04 2.12 1.87 3kj6H1 VAL 142 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 3kj6H1 VAL 142 HG23 0.06 -0.03 -0.26 -0.04 0.95 0.68 3kj6H1 LYS 143 H 0.06 0.76 0.37 -0.55 8.42 9.05 3kj6H1 LYS 143 HA 0.11 0.03 1.02 -0.75 4.32 4.73 3kj6H1 LYS 143 HB2 0.16 -0.03 -0.09 -0.04 1.87 1.87 3kj6H1 LYS 143 HB3 0.26 0.05 0.12 -0.04 1.79 2.18 3kj6H1 LYS 143 HG2 0.09 0.08 -0.24 -0.04 1.46 1.34 3kj6H1 LYS 143 HG3 0.07 -0.06 0.01 -0.04 1.46 1.44 3kj6H1 LYS 143 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.66 3kj6H1 LYS 143 HD3 0.15 0.01 -0.05 -0.04 1.68 1.76 3kj6H1 LYS 143 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 3kj6H1 LYS 143 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 3kj6H1 GLY 144 H 0.02 0.17 0.16 -0.55 8.43 8.23 3kj6H1 GLY 144 HA2 -0.01 -0.05 0.25 -0.51 4.01 3.68 3kj6H1 GLY 144 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 3kj6H1 TYR 145 H -0.23 0.38 0.24 -0.55 8.29 8.12 3kj6H1 TYR 145 HA 0.01 0.55 0.57 -0.75 4.56 4.93 3kj6H1 TYR 145 HB2 -0.51 0.01 -0.03 -0.04 3.06 2.49 3kj6H1 TYR 145 HB3 -0.16 -0.05 -0.35 -0.04 2.98 2.38 3kj6H1 TYR 145 HD2 -0.14 0.08 -0.52 -0.04 7.15 6.53 3kj6H1 TYR 145 HE2 -0.09 -0.03 -0.33 -0.04 6.85 6.36 3kj6H1 PHE 146 H 0.30 0.55 0.15 -0.55 8.34 8.79 3kj6H1 PHE 146 HA 0.27 -0.08 0.51 -0.75 4.62 4.56 3kj6H1 PHE 146 HB2 0.10 0.04 -0.16 -0.04 3.15 3.09 3kj6H1 PHE 146 HB3 0.11 0.05 -0.01 -0.04 3.06 3.17 3kj6H1 PHE 146 HD2 0.16 0.03 -0.24 -0.04 7.28 7.18 3kj6H1 PHE 146 HE2 0.12 0.00 -0.15 -0.04 7.38 7.31 3kj6H1 PHE 146 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.20 3kj6H1 PRO 147 HA -0.89 0.04 0.30 -0.51 4.44 3.38 3kj6H1 PRO 147 HB2 -0.47 -0.02 0.10 -0.04 2.28 1.84 3kj6H1 PRO 147 HB3 -1.33 0.01 0.02 -0.04 2.02 0.67 3kj6H1 PRO 147 HG2 -0.13 0.22 -0.16 -0.04 2.03 1.93 3kj6H1 PRO 147 HG3 -0.15 -0.01 -0.04 -0.04 2.03 1.79 3kj6H1 PRO 147 HD2 0.04 0.08 0.29 -0.04 3.68 4.04 3kj6H1 PRO 147 HD3 0.04 0.09 -0.05 -0.04 3.65 3.70 3kj6H1 GLU 148 H -0.37 0.05 0.06 -0.55 8.60 7.79 3kj6H1 GLU 148 HA 0.01 0.04 0.45 -0.75 4.29 4.03 3kj6H1 GLU 148 HB2 -0.22 0.01 0.04 -0.04 2.09 1.88 3kj6H1 GLU 148 HB3 -0.15 0.02 0.04 -0.04 1.99 1.87 3kj6H1 GLU 148 HG2 -1.28 -0.05 -0.00 -0.04 2.34 0.97 3kj6H1 GLU 148 HG3 -0.46 0.01 0.00 -0.04 2.34 1.85 3kj6H1 PRO 149 HA -0.01 0.00 0.35 -0.51 4.44 4.27 3kj6H1 PRO 149 HB2 -0.03 0.02 0.09 -0.04 2.28 2.32 3kj6H1 PRO 149 HB3 -0.04 -0.01 0.07 -0.04 2.02 1.99 3kj6H1 PRO 149 HG2 -0.04 0.01 -0.13 -0.04 2.03 1.83 3kj6H1 PRO 149 HG3 -0.04 0.08 0.00 -0.04 2.03 2.03 3kj6H1 PRO 149 HD2 -0.05 -0.03 0.27 -0.04 3.68 3.83 3kj6H1 PRO 149 HD3 -0.05 0.21 0.10 -0.04 3.65 3.88 3kj6H1 VAL 150 H -0.06 0.20 0.14 -0.55 8.24 7.96 3kj6H1 VAL 150 HA -0.09 0.33 0.89 -0.75 4.13 4.51 3kj6H1 VAL 150 HB -0.26 -0.01 -0.15 -0.04 2.12 1.66 3kj6H1 VAL 150 HG13 -0.73 -0.01 -0.27 -0.04 0.97 -0.09 3kj6H1 VAL 150 HG23 -0.30 -0.03 -0.13 -0.04 0.95 0.46 3kj6H1 THR 151 H -0.07 0.65 0.35 -0.55 8.28 8.66 3kj6H1 THR 151 HA -0.03 0.12 0.79 -0.75 4.39 4.51 3kj6H1 THR 151 HB -0.05 -0.03 0.17 -0.04 4.32 4.38 3kj6H1 THR 151 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 3kj6H1 VAL 152 H -0.02 0.22 0.16 -0.55 8.24 8.04 3kj6H1 VAL 152 HA -0.12 0.35 1.14 -0.75 4.13 4.75 3kj6H1 VAL 152 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 3kj6H1 VAL 152 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 3kj6H1 VAL 152 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 3kj6H1 THR 153 H -0.18 0.65 0.29 -0.55 8.28 8.48 3kj6H1 THR 153 HA 0.07 0.27 0.89 -0.75 4.39 4.86 3kj6H1 THR 153 HB -0.00 0.09 -0.08 -0.04 4.32 4.28 3kj6H1 THR 153 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 3kj6H1 TRP 154 H 0.21 0.33 0.14 -0.55 7.97 8.10 3kj6H1 TRP 154 HA -0.01 0.17 1.09 -0.75 4.62 5.12 3kj6H1 TRP 154 HB2 -0.02 0.14 -0.00 -0.04 3.23 3.30 3kj6H1 TRP 154 HB3 -0.01 0.01 -0.07 -0.04 3.23 3.11 3kj6H1 TRP 154 HD1 -0.03 0.02 -0.34 -0.04 7.22 6.82 3kj6H1 TRP 154 HE1 -0.02 0.01 -0.29 -0.04 10.20 9.87 3kj6H1 TRP 154 HE3 -0.01 0.01 -0.33 -0.04 7.59 7.22 3kj6H1 TRP 154 HZ2 0.01 0.02 -0.20 -0.04 7.44 7.23 3kj6H1 TRP 154 HZ3 -0.05 0.06 -0.27 -0.04 7.13 6.83 3kj6H1 TRP 154 HH2 -0.04 -0.09 -0.24 -0.04 7.19 6.78 3kj6H1 ASN 155 H 0.13 0.84 0.30 -0.55 8.53 9.25 3kj6H1 ASN 155 HA 0.08 0.04 0.32 -0.75 4.76 4.44 3kj6H1 ASN 155 HB2 0.14 -0.03 -0.13 -0.04 2.88 2.82 3kj6H1 ASN 155 HB3 0.09 0.03 0.27 -0.04 2.79 3.14 3kj6H1 ASN 155 HD21 0.12 0.29 0.09 -0.04 7.03 7.49 3kj6H1 ASN 155 HD22 0.09 -0.04 0.01 -0.04 7.74 7.77 3kj6H1 SER 156 H 0.01 0.06 -0.27 -0.55 8.46 7.72 3kj6H1 SER 156 HA -0.00 0.03 0.17 -0.75 4.49 3.93 3kj6H1 SER 156 HB2 0.02 0.17 -0.13 -0.04 3.95 3.97 3kj6H1 SER 156 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 3kj6H1 GLY 157 H 0.05 0.03 -0.39 -0.55 8.43 7.57 3kj6H1 GLY 157 HA2 0.04 -0.02 0.26 -0.51 4.01 3.78 3kj6H1 GLY 157 HA3 0.03 0.14 0.48 -0.51 4.01 4.15 3kj6H1 SER 158 H 0.05 0.34 -0.70 -0.55 8.46 7.60 3kj6H1 SER 158 HA 0.03 0.00 0.30 -0.75 4.49 4.07 3kj6H1 SER 158 HB2 0.06 -0.07 0.20 -0.04 3.95 4.11 3kj6H1 SER 158 HB3 0.04 -0.07 0.02 -0.04 3.93 3.88 3kj6H1 LEU 159 H 0.10 0.20 -0.04 -0.55 8.37 8.07 3kj6H1 LEU 159 HA 0.02 0.01 0.53 -0.75 4.35 4.16 3kj6H1 LEU 159 HB2 0.15 -0.03 -0.08 -0.04 1.64 1.63 3kj6H1 LEU 159 HB3 -0.01 0.03 -0.19 -0.04 1.64 1.43 3kj6H1 LEU 159 HG 0.00 0.03 -0.04 -0.04 1.64 1.60 3kj6H1 LEU 159 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 3kj6H1 LEU 159 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 3kj6H1 SER 160 H -0.02 -0.01 0.17 -0.55 8.46 8.06 3kj6H1 SER 160 HA -0.01 0.16 0.81 -0.75 4.49 4.69 3kj6H1 SER 160 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 3kj6H1 SER 160 HB3 0.01 0.20 -0.16 -0.04 3.93 3.94 3kj6H1 SER 161 H -0.04 0.08 0.18 -0.55 8.46 8.14 3kj6H1 SER 161 HA -0.07 0.03 0.48 -0.75 4.49 4.17 3kj6H1 SER 161 HB2 -0.03 0.01 0.17 -0.04 3.95 4.06 3kj6H1 SER 161 HB3 -0.04 0.00 0.23 -0.04 3.93 4.08 3kj6H1 GLY 162 H -0.16 0.14 0.35 -0.55 8.43 8.22 3kj6H1 GLY 162 HA2 -0.21 -0.02 0.31 -0.51 4.01 3.58 3kj6H1 GLY 162 HA3 -0.15 0.18 0.73 -0.51 4.01 4.26 3kj6H1 VAL 163 H -0.29 0.27 0.20 -0.55 8.24 7.87 3kj6H1 VAL 163 HA -0.41 0.24 1.17 -0.75 4.13 4.37 3kj6H1 VAL 163 HB -0.34 -0.04 -0.19 -0.04 2.12 1.50 3kj6H1 VAL 163 HG13 -0.07 0.09 0.04 -0.04 0.97 0.99 3kj6H1 VAL 163 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.45 3kj6H1 HIS 164 H -0.18 0.76 0.34 -0.55 8.41 8.80 3kj6H1 HIS 164 HA -0.19 0.16 0.99 -0.75 4.63 4.84 3kj6H1 HIS 164 HB2 -0.27 -0.04 0.11 -0.04 3.26 3.02 3kj6H1 HIS 164 HB3 -0.50 0.02 -0.00 -0.04 3.20 2.67 3kj6H1 HIS 164 HD2 -0.11 0.03 -0.03 -0.04 6.97 6.81 3kj6H1 HIS 164 HE1 -0.05 -0.01 -0.12 -0.04 7.75 7.53 3kj6H1 THR 165 H -0.13 0.23 0.17 -0.55 8.28 8.00 3kj6H1 THR 165 HA -0.01 0.17 1.16 -0.75 4.39 4.96 3kj6H1 THR 165 HB 0.00 -0.03 0.16 -0.04 4.32 4.41 3kj6H1 THR 165 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 3kj6H1 PHE 166 H 0.25 0.51 0.26 -0.55 8.34 8.80 3kj6H1 PHE 166 HA 0.06 0.15 0.69 -0.75 4.62 4.76 3kj6H1 PHE 166 HB2 0.07 -0.12 0.11 -0.04 3.15 3.16 3kj6H1 PHE 166 HB3 0.05 0.07 0.05 -0.04 3.06 3.19 3kj6H1 PHE 166 HD2 0.05 0.06 -0.13 -0.04 7.28 7.23 3kj6H1 PHE 166 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.23 3kj6H1 PHE 166 HZ -0.02 0.00 -0.09 -0.04 7.32 7.18 3kj6H1 PRO 167 HA 0.10 -0.02 0.48 -0.51 4.44 4.49 3kj6H1 PRO 167 HB2 0.09 0.10 0.02 -0.04 2.28 2.45 3kj6H1 PRO 167 HB3 0.07 -0.00 0.15 -0.04 2.02 2.19 3kj6H1 PRO 167 HG2 0.13 0.02 0.12 -0.04 2.03 2.26 3kj6H1 PRO 167 HG3 0.09 0.02 0.11 -0.04 2.03 2.21 3kj6H1 PRO 167 HD2 0.23 0.04 0.28 -0.04 3.68 4.18 3kj6H1 PRO 167 HD3 0.08 0.18 0.25 -0.04 3.65 4.12 3kj6H1 ALA 168 H 0.12 0.02 0.20 -0.55 8.40 8.19 3kj6H1 ALA 168 HA 0.16 0.24 0.50 -0.75 4.34 4.49 3kj6H1 ALA 168 HB3 0.19 -0.04 0.01 -0.04 1.41 1.53 3kj6H1 VAL 169 H 0.11 0.73 0.40 -0.55 8.24 8.94 3kj6H1 VAL 169 HA 0.09 0.12 0.96 -0.75 4.13 4.54 3kj6H1 VAL 169 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 3kj6H1 VAL 169 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 3kj6H1 VAL 169 HG23 0.06 0.05 -0.10 -0.04 0.95 0.92 3kj6H1 LEU 170 H -0.04 0.14 0.10 -0.55 8.37 8.02 3kj6H1 LEU 170 HA -0.45 0.12 0.36 -0.75 4.35 3.62 3kj6H1 LEU 170 HB2 -0.36 0.02 0.06 -0.04 1.64 1.32 3kj6H1 LEU 170 HB3 -0.17 -0.01 0.08 -0.04 1.64 1.50 3kj6H1 LEU 170 HG -0.25 -0.18 -0.18 -0.04 1.64 0.99 3kj6H1 LEU 170 HD13 -1.06 0.08 -0.48 -0.04 0.93 -0.56 3kj6H1 LEU 170 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 3kj6H1 GLN 171 H -0.18 0.76 0.22 -0.55 8.47 8.73 3kj6H1 GLN 171 HA -0.07 0.08 0.79 -0.75 4.36 4.39 3kj6H1 GLN 171 HB2 -0.05 0.07 -0.13 -0.04 2.15 2.01 3kj6H1 GLN 171 HB3 -0.05 0.02 0.18 -0.04 2.02 2.13 3kj6H1 GLN 171 HG2 -0.04 -0.01 -0.11 -0.04 2.40 2.20 3kj6H1 GLN 171 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 3kj6H1 GLN 171 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 3kj6H1 GLN 171 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3kj6H1 SER 172 H -0.08 0.14 0.05 -0.55 8.46 8.02 3kj6H1 SER 172 HA -0.06 0.02 0.34 -0.75 4.49 4.03 3kj6H1 SER 172 HB2 -0.05 0.29 0.28 -0.04 3.95 4.43 3kj6H1 SER 172 HB3 -0.05 0.00 0.21 -0.04 3.93 4.05 3kj6H1 ASP 173 H -0.12 0.05 -0.05 -0.55 8.40 7.73 3kj6H1 ASP 173 HA -0.14 -0.02 0.26 -0.75 4.63 3.98 3kj6H1 ASP 173 HB2 -0.10 -0.09 -0.23 -0.04 2.71 2.25 3kj6H1 ASP 173 HB3 -0.12 0.32 0.09 -0.04 2.70 2.96 3kj6H1 LEU 174 H -0.13 0.16 -0.91 -0.55 8.37 6.95 3kj6H1 LEU 174 HA -0.01 0.25 0.87 -0.75 4.35 4.71 3kj6H1 LEU 174 HB2 -0.06 0.10 -0.05 -0.04 1.64 1.59 3kj6H1 LEU 174 HB3 -0.05 -0.07 -0.09 -0.04 1.64 1.39 3kj6H1 LEU 174 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 3kj6H1 LEU 174 HD13 0.08 -0.00 -0.40 -0.04 0.93 0.56 3kj6H1 LEU 174 HD23 -0.09 0.09 -0.31 -0.04 0.89 0.55 3kj6H1 TYR 175 H -0.05 0.77 0.27 -0.55 8.29 8.73 3kj6H1 TYR 175 HA -0.18 0.06 0.60 -0.75 4.56 4.29 3kj6H1 TYR 175 HB2 -1.13 0.23 0.04 -0.04 3.06 2.17 3kj6H1 TYR 175 HB3 -0.69 -0.01 -0.15 -0.04 2.98 2.09 3kj6H1 TYR 175 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.03 3kj6H1 TYR 175 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 3kj6H1 THR 176 H -0.01 0.41 0.26 -0.55 8.28 8.40 3kj6H1 THR 176 HA 0.04 0.18 1.02 -0.75 4.39 4.88 3kj6H1 THR 176 HB 0.01 0.06 0.12 -0.04 4.32 4.47 3kj6H1 THR 176 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.22 3kj6H1 LEU 177 H 0.15 0.80 0.34 -0.55 8.37 9.11 3kj6H1 LEU 177 HA 0.13 0.06 0.36 -0.75 4.35 4.15 3kj6H1 LEU 177 HB2 0.18 0.27 0.05 -0.04 1.64 2.11 3kj6H1 LEU 177 HB3 0.21 -0.10 -0.23 -0.04 1.64 1.48 3kj6H1 LEU 177 HG 0.19 -0.02 -0.14 -0.04 1.64 1.64 3kj6H1 LEU 177 HD13 0.14 0.05 -0.20 -0.04 0.93 0.89 3kj6H1 LEU 177 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.93 3kj6H1 SER 178 H 0.23 0.23 0.20 -0.55 8.46 8.57 3kj6H1 SER 178 HA 0.16 0.18 1.12 -0.75 4.49 5.19 3kj6H1 SER 178 HB2 0.17 0.04 -0.00 -0.04 3.95 4.12 3kj6H1 SER 178 HB3 0.09 0.01 -0.09 -0.04 3.93 3.90 3kj6H1 SER 179 H 0.27 0.56 0.35 -0.55 8.46 9.10 3kj6H1 SER 179 HA 0.32 0.18 0.84 -0.75 4.49 5.08 3kj6H1 SER 179 HB2 0.24 0.02 -0.04 -0.04 3.95 4.13 3kj6H1 SER 179 HB3 0.40 -0.09 0.09 -0.04 3.93 4.29 3kj6H1 SER 180 H 0.21 0.71 0.37 -0.55 8.46 9.20 3kj6H1 SER 180 HA 0.08 0.19 1.20 -0.75 4.49 5.21 3kj6H1 SER 180 HB2 0.07 0.10 0.01 -0.04 3.95 4.09 3kj6H1 SER 180 HB3 0.22 -0.03 -0.06 -0.04 3.93 4.01 3kj6H1 VAL 181 H -0.41 0.65 0.14 -0.55 8.24 8.06 3kj6H1 VAL 181 HA -0.51 0.22 1.07 -0.75 4.13 4.16 3kj6H1 VAL 181 HB -2.26 -0.04 -0.24 -0.04 2.12 -0.46 3kj6H1 VAL 181 HG13 -1.07 -0.03 -0.21 -0.04 0.97 -0.37 3kj6H1 VAL 181 HG23 -0.62 0.02 -0.24 -0.04 0.95 0.07 3kj6H1 THR 182 H -0.27 0.63 0.27 -0.55 8.28 8.35 3kj6H1 THR 182 HA -0.17 0.20 1.17 -0.75 4.39 4.83 3kj6H1 THR 182 HB -0.10 0.03 0.13 -0.04 4.32 4.35 3kj6H1 THR 182 HG23 -0.05 -0.02 -0.24 -0.04 1.22 0.87 3kj6H1 VAL 183 H -0.09 0.76 0.36 -0.55 8.24 8.71 3kj6H1 VAL 183 HA -0.05 0.21 0.77 -0.75 4.13 4.30 3kj6H1 VAL 183 HB 0.03 0.02 0.09 -0.04 2.12 2.23 3kj6H1 VAL 183 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.61 3kj6H1 VAL 183 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3kj6H1 PRO 184 HA 0.02 0.12 0.72 -0.51 4.44 4.80 3kj6H1 PRO 184 HB2 0.03 -0.02 0.05 -0.04 2.28 2.30 3kj6H1 PRO 184 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 3kj6H1 PRO 184 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 3kj6H1 PRO 184 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3kj6H1 PRO 184 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 3kj6H1 PRO 184 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 3kj6H1 SER 185 H 0.04 0.62 0.48 -0.55 8.46 9.06 3kj6H1 SER 185 HA 0.14 -0.00 0.35 -0.75 4.49 4.23 3kj6H1 SER 185 HB2 0.05 0.04 0.02 -0.04 3.95 4.01 3kj6H1 SER 185 HB3 0.08 -0.01 0.01 -0.04 3.93 3.97 3kj6H1 SER 186 H 0.04 0.07 -0.50 -0.55 8.46 7.52 3kj6H1 SER 186 HA 0.02 0.12 0.47 -0.75 4.49 4.35 3kj6H1 SER 186 HB2 0.01 0.02 0.17 -0.04 3.95 4.12 3kj6H1 SER 186 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 3kj6H1 THR 187 H 0.09 0.26 -0.65 -0.55 8.28 7.43 3kj6H1 THR 187 HA 0.04 0.18 0.99 -0.75 4.39 4.84 3kj6H1 THR 187 HB 0.07 -0.00 0.00 -0.04 4.32 4.35 3kj6H1 THR 187 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 3kj6H1 TRP 188 H 0.26 0.18 0.06 -0.55 7.97 7.92 3kj6H1 TRP 188 HA 0.02 0.18 0.20 -0.75 4.62 4.27 3kj6H1 TRP 188 HB2 -0.00 -0.04 0.04 -0.04 3.23 3.19 3kj6H1 TRP 188 HB3 0.00 -0.03 0.12 -0.04 3.23 3.28 3kj6H1 TRP 188 HD1 0.05 -0.01 -0.06 -0.04 7.22 7.16 3kj6H1 TRP 188 HE1 0.07 0.21 0.02 -0.04 10.20 10.46 3kj6H1 TRP 188 HE3 0.01 -0.05 -0.00 -0.04 7.59 7.51 3kj6H1 TRP 188 HZ2 0.05 0.20 -0.31 -0.04 7.44 7.33 3kj6H1 TRP 188 HZ3 0.02 -0.06 -0.02 -0.04 7.13 7.03 3kj6H1 TRP 188 HH2 0.03 0.09 0.04 -0.04 7.19 7.31 3kj6H1 PRO 189 HA -1.17 0.06 0.30 -0.51 4.44 3.12 3kj6H1 PRO 189 HB2 -0.32 0.03 -0.06 -0.04 2.28 1.89 3kj6H1 PRO 189 HB3 -0.67 -0.02 0.09 -0.04 2.02 1.37 3kj6H1 PRO 189 HG2 -0.11 0.04 -0.07 -0.04 2.03 1.84 3kj6H1 PRO 189 HG3 -0.08 0.02 0.04 -0.04 2.03 1.97 3kj6H1 PRO 189 HD2 0.17 0.01 0.05 -0.04 3.68 3.86 3kj6H1 PRO 189 HD3 0.22 0.07 0.12 -0.04 3.65 4.02 3kj6H1 SER 190 H -0.13 0.06 -0.84 -0.55 8.46 7.00 3kj6H1 SER 190 HA -0.10 0.00 0.52 -0.75 4.49 4.16 3kj6H1 SER 190 HB2 -0.02 0.14 0.09 -0.04 3.95 4.13 3kj6H1 SER 190 HB3 -0.03 -0.09 -0.00 -0.04 3.93 3.77 3kj6H1 GLU 191 H -0.01 0.95 0.22 -0.55 8.60 9.21 3kj6H1 GLU 191 HA 0.00 0.05 0.90 -0.75 4.29 4.49 3kj6H1 GLU 191 HB2 0.02 -0.06 0.00 -0.04 2.09 2.02 3kj6H1 GLU 191 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 3kj6H1 GLU 191 HG2 0.06 0.10 -0.11 -0.04 2.34 2.35 3kj6H1 GLU 191 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 3kj6H1 THR 192 H 0.04 0.04 0.12 -0.55 8.28 7.93 3kj6H1 THR 192 HA 0.10 0.08 0.24 -0.75 4.39 4.05 3kj6H1 THR 192 HB 0.05 0.04 0.09 -0.04 4.32 4.45 3kj6H1 THR 192 HG23 0.06 -0.01 0.02 -0.04 1.22 1.24 3kj6H1 VAL 193 H 0.29 0.21 0.15 -0.55 8.24 8.33 3kj6H1 VAL 193 HA 0.22 0.10 0.76 -0.75 4.13 4.46 3kj6H1 VAL 193 HB 0.49 0.03 0.10 -0.04 2.12 2.70 3kj6H1 VAL 193 HG13 0.23 -0.03 -0.21 -0.04 0.97 0.92 3kj6H1 VAL 193 HG23 0.28 0.08 -0.15 -0.04 0.95 1.11 3kj6H1 THR 194 H 0.22 0.17 0.13 -0.55 8.28 8.25 3kj6H1 THR 194 HA 0.12 0.39 0.98 -0.75 4.39 5.12 3kj6H1 THR 194 HB 0.07 0.00 -0.25 -0.04 4.32 4.10 3kj6H1 THR 194 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 3kj6H1 CYS 195 H -0.24 0.63 0.22 -0.55 8.50 8.55 3kj6H1 CYS 195 HA -0.87 0.14 1.13 -0.75 4.58 4.23 3kj6H1 CYS 195 HB2 -2.05 0.11 0.02 -0.04 2.97 1.00 3kj6H1 CYS 195 HB3 -2.15 -0.02 -0.04 -0.04 2.97 0.71 3kj6H1 ASN 196 H -0.42 0.60 0.19 -0.55 8.53 8.35 3kj6H1 ASN 196 HA -0.17 0.29 1.09 -0.75 4.76 5.22 3kj6H1 ASN 196 HB2 -0.11 -0.05 0.01 -0.04 2.88 2.68 3kj6H1 ASN 196 HB3 -0.09 0.13 -0.00 -0.04 2.79 2.79 3kj6H1 ASN 196 HD21 -0.03 -0.08 -0.14 -0.04 7.03 6.75 3kj6H1 ASN 196 HD22 -0.05 0.15 -0.13 -0.04 7.74 7.67 3kj6H1 VAL 197 H -0.14 0.52 0.25 -0.55 8.24 8.32 3kj6H1 VAL 197 HA -0.14 0.33 1.06 -0.75 4.13 4.63 3kj6H1 VAL 197 HB -0.12 -0.04 -0.02 -0.04 2.12 1.90 3kj6H1 VAL 197 HG13 -0.14 0.00 -0.21 -0.04 0.97 0.58 3kj6H1 VAL 197 HG23 -0.16 0.00 -0.27 -0.04 0.95 0.48 3kj6H1 ALA 198 H -0.10 0.44 0.24 -0.55 8.40 8.44 3kj6H1 ALA 198 HA -0.05 0.28 1.11 -0.75 4.34 4.93 3kj6H1 ALA 198 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.30 3kj6H1 HIS 199 H 0.01 0.97 0.28 -0.55 8.41 9.13 3kj6H1 HIS 199 HA -0.16 0.31 1.08 -0.75 4.63 5.11 3kj6H1 HIS 199 HB2 -0.21 -0.01 -0.04 -0.04 3.26 2.96 3kj6H1 HIS 199 HB3 -0.09 -0.02 0.20 -0.04 3.20 3.25 3kj6H1 HIS 199 HD2 -0.22 0.42 0.01 -0.04 6.97 7.13 3kj6H1 HIS 199 HE1 0.11 0.19 -0.41 -0.04 7.75 7.60 3kj6H1 PRO 200 HA -0.11 0.01 0.41 -0.51 4.44 4.25 3kj6H1 PRO 200 HB2 -0.11 0.07 0.01 -0.04 2.28 2.21 3kj6H1 PRO 200 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 3kj6H1 PRO 200 HG2 -0.06 0.07 0.00 -0.04 2.03 2.00 3kj6H1 PRO 200 HG3 -0.06 0.00 -0.01 -0.04 2.03 1.92 3kj6H1 PRO 200 HD2 -0.09 0.39 0.24 -0.04 3.68 4.17 3kj6H1 PRO 200 HD3 -0.05 0.32 0.09 -0.04 3.65 3.97 3kj6H1 ALA 201 H -0.46 0.27 -0.16 -0.55 8.40 7.51 3kj6H1 ALA 201 HA -0.16 0.05 0.23 -0.75 4.34 3.72 3kj6H1 ALA 201 HB3 -0.32 0.04 -0.08 -0.04 1.41 1.01 3kj6H1 SER 202 H -0.38 0.10 -0.81 -0.55 8.46 6.82 3kj6H1 SER 202 HA -0.05 0.18 0.82 -0.75 4.49 4.69 3kj6H1 SER 202 HB2 0.05 0.00 0.03 -0.04 3.95 3.98 3kj6H1 SER 202 HB3 0.06 0.01 -0.22 -0.04 3.93 3.74 3kj6H1 SER 203 H -0.13 0.29 0.04 -0.55 8.46 8.12 3kj6H1 SER 203 HA -0.05 -0.05 0.34 -0.75 4.49 3.97 3kj6H1 SER 203 HB2 -0.02 0.22 0.20 -0.04 3.95 4.31 3kj6H1 SER 203 HB3 -0.02 -0.08 0.21 -0.04 3.93 4.00 3kj6H1 THR 204 H -0.04 0.47 -0.03 -0.55 8.28 8.13 3kj6H1 THR 204 HA -0.00 0.21 0.92 -0.75 4.39 4.76 3kj6H1 THR 204 HB 0.08 -0.05 0.14 -0.04 4.32 4.45 3kj6H1 THR 204 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 3kj6H1 LYS 205 H -0.02 0.26 0.11 -0.55 8.42 8.22 3kj6H1 LYS 205 HA -0.04 0.22 1.13 -0.75 4.32 4.88 3kj6H1 LYS 205 HB2 -0.03 -0.04 -0.07 -0.04 1.87 1.69 3kj6H1 LYS 205 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.81 3kj6H1 LYS 205 HG2 -0.04 0.02 -0.20 -0.04 1.46 1.19 3kj6H1 LYS 205 HG3 -0.04 0.01 -0.03 -0.04 1.46 1.37 3kj6H1 LYS 205 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 3kj6H1 LYS 205 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 3kj6H1 LYS 205 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.77 3kj6H1 LYS 205 HE3 -0.03 -0.00 -0.11 -0.04 2.99 2.80 3kj6H1 VAL 206 H -0.06 1.02 0.40 -0.55 8.24 9.04 3kj6H1 VAL 206 HA -0.05 0.17 0.97 -0.75 4.13 4.47 3kj6H1 VAL 206 HB -0.09 -0.11 -0.01 -0.04 2.12 1.87 3kj6H1 VAL 206 HG13 -0.07 0.03 -0.01 -0.04 0.97 0.88 3kj6H1 VAL 206 HG23 -0.05 0.05 -0.29 -0.04 0.95 0.62 3kj6H1 ASP 207 H -0.05 0.25 0.23 -0.55 8.40 8.28 3kj6H1 ASP 207 HA -0.10 0.19 0.96 -0.75 4.63 4.93 3kj6H1 ASP 207 HB2 -0.03 0.02 0.04 -0.04 2.71 2.70 3kj6H1 ASP 207 HB3 -0.04 -0.06 -0.04 -0.04 2.70 2.52 3kj6H1 LYS 208 H -0.10 0.24 0.06 -0.55 8.42 8.07 3kj6H1 LYS 208 HA -0.03 0.16 0.92 -0.75 4.32 4.62 3kj6H1 LYS 208 HB2 -0.12 -0.02 -0.28 -0.04 1.87 1.42 3kj6H1 LYS 208 HB3 -0.11 -0.11 0.10 -0.04 1.79 1.62 3kj6H1 LYS 208 HG2 -0.05 -0.02 -0.27 -0.04 1.46 1.07 3kj6H1 LYS 208 HG3 0.00 0.07 -0.07 -0.04 1.46 1.42 3kj6H1 LYS 208 HD2 -0.02 0.00 0.25 -0.04 1.69 1.88 3kj6H1 LYS 208 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.53 3kj6H1 LYS 208 HE2 -0.03 0.35 0.17 -0.04 2.99 3.44 3kj6H1 LYS 208 HE3 0.02 -0.04 0.09 -0.04 2.99 3.02 3kj6H1 LYS 209 H 0.02 0.14 0.07 -0.55 8.42 8.10 3kj6H1 LYS 209 HA 0.10 0.05 0.53 -0.75 4.32 4.25 3kj6H1 LYS 209 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 3kj6H1 LYS 209 HB3 0.06 0.02 0.06 -0.04 1.79 1.88 3kj6H1 LYS 209 HG2 0.12 0.03 -0.30 -0.04 1.46 1.27 3kj6H1 LYS 209 HG3 0.11 -0.04 -0.07 -0.04 1.46 1.42 3kj6H1 LYS 209 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 3kj6H1 LYS 209 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 3kj6H1 LYS 209 HE2 0.05 0.05 -0.09 -0.04 2.99 2.96 3kj6H1 LYS 209 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.91 3kj6H1 ILE 210 H 0.23 0.37 0.21 -0.55 8.25 8.52 3kj6H1 ILE 210 HA 0.19 0.19 0.97 -0.75 4.18 4.77 3kj6H1 ILE 210 HB 0.40 -0.01 0.21 -0.04 1.89 2.45 3kj6H1 ILE 210 HG12 0.16 0.02 -0.13 -0.04 1.49 1.49 3kj6H1 ILE 210 HG13 0.22 0.02 -0.01 -0.04 1.21 1.40 3kj6H1 ILE 210 HG23 0.22 0.01 -0.14 -0.04 0.93 0.98 3kj6H1 ILE 210 HD13 0.25 -0.00 -0.04 -0.04 0.88 1.05 3kj6H1 VAL 211 H 0.16 0.15 -0.06 -0.55 8.24 7.93 3kj6H1 VAL 211 HA 0.10 0.07 0.49 -0.75 4.13 4.04 3kj6H1 VAL 211 HB 0.11 -0.00 -0.01 -0.04 2.12 2.18 3kj6H1 VAL 211 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.73 3kj6H1 VAL 211 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.95 3kj6H1 PRO 212 HA 0.32 0.04 0.33 -0.51 4.44 4.62 3kj6H1 PRO 212 HB2 -0.05 -0.06 0.15 -0.04 2.28 2.28 3kj6H1 PRO 212 HB3 -0.41 0.02 0.14 -0.04 2.02 1.73 3kj6H1 PRO 212 HG2 -0.03 0.05 0.11 -0.04 2.03 2.11 3kj6H1 PRO 212 HG3 -0.14 0.06 0.11 -0.04 2.03 2.02 3kj6H1 PRO 212 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 3kj6H1 PRO 212 HD3 -0.19 0.19 0.20 -0.04 3.65 3.82 3kj6H1 ARG 213 H 0.05 0.22 0.09 -0.55 8.46 8.27 3kj6H1 ARG 213 HA 0.11 0.17 0.15 -0.75 4.34 4.01 3kj6H1 ARG 213 HB2 0.15 0.34 0.05 -0.04 1.90 2.39 3kj6H1 ARG 213 HB3 0.09 -0.12 -0.03 -0.04 1.80 1.69 3kj6H1 ARG 213 HG2 0.06 -0.32 0.09 -0.04 1.67 1.45 3kj6H1 ARG 213 HG3 0.07 0.06 0.15 -0.04 1.67 1.92 3kj6H1 ARG 213 HD2 0.07 0.28 0.22 -0.04 3.22 3.75 3kj6H1 ARG 213 HD3 0.05 -0.15 0.05 -0.04 3.22 3.13 3kj6H1 ASP 214 H 0.05 0.19 0.06 -0.55 8.40 8.16 3kj6H1 ASP 214 HA 0.03 0.10 0.24 -0.75 4.63 4.25 3kj6H1 ASP 214 HB2 0.03 0.16 0.03 -0.04 2.71 2.88 3kj6H1 ASP 214 HB3 0.02 -0.00 0.13 -0.04 2.70 2.81 3kj6H1 CYS 215 H 0.03 0.04 -0.38 -0.55 8.50 7.64 3kj6H1 CYS 215 HA 0.02 0.03 0.20 -0.75 4.58 4.07 3kj6H1 CYS 215 HB2 0.01 0.78 0.57 -0.04 2.97 4.29 3kj6H1 CYS 215 HB3 0.01 -0.08 -0.03 -0.04 2.97 2.83 3kj6H1 GLY 216 H 0.01 0.11 0.10 -0.55 8.43 8.11 3kj6H1 GLY 216 HA2 0.01 0.11 0.11 -0.51 4.01 3.73 3kj6H1 GLY 216 HA3 0.02 0.39 -1.56 -0.51 4.01 2.35 3kj6H1 CYS 217 H 0.02 0.09 -0.36 -0.55 8.50 7.70 3kj6H1 CYS 217 HA 0.02 0.10 0.14 -0.75 4.58 4.09 3kj6H1 CYS 217 HB2 0.02 0.15 0.19 -0.04 2.97 3.29 3kj6H1 CYS 217 HB3 0.03 -0.17 -0.52 -0.04 2.97 2.27