============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 7 0.900 -38.758 3.810 -28.868 -99.200 -91.000 PHE 35 1.000 -45.712 13.873 -12.319 -99.200 -91.000 TYR 39 0.840 -45.062 7.945 -11.330 -99.200 -91.000 HIS 54 0.900 -41.856 18.817 -30.130 -99.200 -91.000 PHE 118 1.000 -40.706 24.211 -8.183 -99.200 -91.000 HIS 132 0.900 -31.774 12.349 -19.362 -99.200 -91.000 HIS 136 0.900 -34.815 14.103 -23.383 -99.200 -91.000 PHE 142 1.000 -27.913 8.617 -22.729 -99.200 -91.000 TYR 145 0.840 -23.886 16.050 -22.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6lB1 SER 1 HA 0.02 -0.03 0.12 -0.75 4.49 3.84 3k6lB1 SER 1 HB2 0.01 -0.16 0.17 -0.04 3.95 3.94 3k6lB1 SER 1 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 3k6lB1 VAL 2 H 0.01 0.17 0.12 -0.55 8.24 7.99 3k6lB1 VAL 2 HA 0.02 0.19 0.76 -0.75 4.13 4.35 3k6lB1 VAL 2 HB 0.03 -0.05 -0.18 -0.04 2.12 1.87 3k6lB1 VAL 2 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 3k6lB1 VAL 2 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.77 3k6lB1 LEU 3 H 0.01 0.20 0.13 -0.55 8.37 8.16 3k6lB1 LEU 3 HA -0.00 0.19 0.96 -0.75 4.35 4.75 3k6lB1 LEU 3 HB2 -0.02 -0.01 -0.10 -0.04 1.64 1.48 3k6lB1 LEU 3 HB3 -0.02 0.09 -0.00 -0.04 1.64 1.67 3k6lB1 LEU 3 HG -0.00 -0.07 -0.32 -0.04 1.64 1.21 3k6lB1 LEU 3 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 3k6lB1 LEU 3 HD23 -0.01 0.05 -0.19 -0.04 0.89 0.71 3k6lB1 GLN 4 H -0.01 0.12 0.14 -0.55 8.47 8.17 3k6lB1 GLN 4 HA -0.00 0.08 0.62 -0.75 4.36 4.31 3k6lB1 GLN 4 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.17 3k6lB1 GLN 4 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 3k6lB1 GLN 4 HG2 -0.04 0.07 0.04 -0.04 2.40 2.42 3k6lB1 GLN 4 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 3k6lB1 GLN 4 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 3k6lB1 GLN 4 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 3k6lB1 VAL 5 H 0.03 0.15 0.18 -0.55 8.24 8.04 3k6lB1 VAL 5 HA 0.01 0.22 0.79 -0.75 4.13 4.39 3k6lB1 VAL 5 HB 0.12 0.01 0.08 -0.04 2.12 2.29 3k6lB1 VAL 5 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 3k6lB1 VAL 5 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 3k6lB1 LEU 6 H 0.02 0.67 0.32 -0.55 8.37 8.84 3k6lB1 LEU 6 HA 0.04 0.02 0.57 -0.75 4.35 4.23 3k6lB1 LEU 6 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 3k6lB1 LEU 6 HB3 0.05 -0.04 0.01 -0.04 1.64 1.63 3k6lB1 LEU 6 HG 0.00 0.13 -0.07 -0.04 1.64 1.66 3k6lB1 LEU 6 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.85 3k6lB1 LEU 6 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 3k6lB1 HIS 7 H 0.13 0.14 0.17 -0.55 8.41 8.31 3k6lB1 HIS 7 HA 0.03 0.24 0.91 -0.75 4.63 5.05 3k6lB1 HIS 7 HB2 0.01 -0.07 0.06 -0.04 3.26 3.22 3k6lB1 HIS 7 HB3 0.02 0.15 -0.00 -0.04 3.20 3.33 3k6lB1 HIS 7 HD2 0.01 0.06 -0.59 -0.04 6.97 6.41 3k6lB1 HIS 7 HE1 0.02 -0.04 0.01 -0.04 7.75 7.68 3k6lB1 ILE 8 H 0.04 0.59 0.29 -0.55 8.25 8.62 3k6lB1 ILE 8 HA 0.04 -0.12 0.59 -0.75 4.18 3.94 3k6lB1 ILE 8 HB -0.00 -0.03 0.04 -0.04 1.89 1.85 3k6lB1 ILE 8 HG12 -0.01 0.09 0.20 -0.04 1.49 1.72 3k6lB1 ILE 8 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 3k6lB1 ILE 8 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3k6lB1 ILE 8 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3k6lB1 PRO 9 HA 0.01 -0.05 0.43 -0.51 4.44 4.33 3k6lB1 PRO 9 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 3k6lB1 PRO 9 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 3k6lB1 PRO 9 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3k6lB1 PRO 9 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3k6lB1 PRO 9 HD2 0.03 0.13 0.36 -0.04 3.68 4.17 3k6lB1 PRO 9 HD3 0.02 0.10 0.05 -0.04 3.65 3.78 3k6lB1 ASP 10 H 0.02 0.18 0.04 -0.55 8.40 8.08 3k6lB1 ASP 10 HA 0.02 0.06 0.52 -0.75 4.63 4.48 3k6lB1 ASP 10 HB2 0.04 0.47 -0.09 -0.04 2.71 3.09 3k6lB1 ASP 10 HB3 0.05 -0.09 -0.00 -0.04 2.70 2.61 3k6lB1 GLU 11 H 0.01 0.23 0.12 -0.55 8.60 8.41 3k6lB1 GLU 11 HA 0.00 0.10 0.39 -0.75 4.29 4.03 3k6lB1 GLU 11 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 3k6lB1 GLU 11 HB3 -0.01 0.05 0.02 -0.04 1.99 2.00 3k6lB1 GLU 11 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 3k6lB1 GLU 11 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 3k6lB1 ARG 12 H 0.03 0.07 -0.34 -0.55 8.46 7.66 3k6lB1 ARG 12 HA -0.01 0.09 0.36 -0.75 4.34 4.03 3k6lB1 ARG 12 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 3k6lB1 ARG 12 HB3 0.21 0.07 0.04 -0.04 1.80 2.08 3k6lB1 ARG 12 HG2 -0.01 0.03 0.01 -0.04 1.67 1.67 3k6lB1 ARG 12 HG3 0.01 -0.10 -0.00 -0.04 1.67 1.53 3k6lB1 ARG 12 HD2 0.09 0.06 0.01 -0.04 3.22 3.34 3k6lB1 ARG 12 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 3k6lB1 LEU 13 H 0.06 0.27 -0.31 -0.55 8.37 7.85 3k6lB1 LEU 13 HA 0.10 0.10 0.41 -0.75 4.35 4.20 3k6lB1 LEU 13 HB2 0.05 0.16 0.02 -0.04 1.64 1.83 3k6lB1 LEU 13 HB3 0.08 -0.04 -0.06 -0.04 1.64 1.57 3k6lB1 LEU 13 HG 0.06 -0.06 -0.12 -0.04 1.64 1.48 3k6lB1 LEU 13 HD13 0.06 0.01 -0.32 -0.04 0.93 0.64 3k6lB1 LEU 13 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 3k6lB1 ARG 14 H 0.03 0.36 -0.54 -0.55 8.46 7.76 3k6lB1 ARG 14 HA 0.01 0.27 0.68 -0.75 4.34 4.55 3k6lB1 ARG 14 HB2 -0.01 0.11 0.11 -0.04 1.90 2.06 3k6lB1 ARG 14 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 3k6lB1 ARG 14 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 3k6lB1 ARG 14 HG3 -0.01 -0.08 0.00 -0.04 1.67 1.54 3k6lB1 ARG 14 HD2 -0.03 0.08 0.05 -0.04 3.22 3.29 3k6lB1 ARG 14 HD3 -0.00 0.13 -0.26 -0.04 3.22 3.05 3k6lB1 LYS 15 H 0.04 0.29 -0.36 -0.55 8.42 7.83 3k6lB1 LYS 15 HA -0.04 -0.00 0.44 -0.75 4.32 3.96 3k6lB1 LYS 15 HB2 -0.14 0.15 0.08 -0.04 1.87 1.91 3k6lB1 LYS 15 HB3 -0.23 0.00 -0.06 -0.04 1.79 1.46 3k6lB1 LYS 15 HG2 -0.15 -0.03 -0.02 -0.04 1.46 1.22 3k6lB1 LYS 15 HG3 -0.10 0.03 0.01 -0.04 1.46 1.36 3k6lB1 LYS 15 HD2 -0.21 -0.11 -0.01 -0.04 1.69 1.31 3k6lB1 LYS 15 HD3 -0.96 0.06 0.03 -0.04 1.68 0.76 3k6lB1 LYS 15 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.72 3k6lB1 LYS 15 HE3 -0.27 -0.04 -0.01 -0.04 2.99 2.64 3k6lB1 VAL 16 H -0.02 0.06 0.12 -0.55 8.24 7.86 3k6lB1 VAL 16 HA 0.03 0.19 0.60 -0.75 4.13 4.19 3k6lB1 VAL 16 HB -0.00 -0.10 0.15 -0.04 2.12 2.12 3k6lB1 VAL 16 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 3k6lB1 VAL 16 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 3k6lB1 ALA 17 H 0.05 0.68 0.26 -0.55 8.40 8.85 3k6lB1 ALA 17 HA 0.09 0.08 0.30 -0.75 4.34 4.06 3k6lB1 ALA 17 HB3 0.05 -0.05 -0.21 -0.04 1.41 1.16 3k6lB1 LYS 18 H 0.05 0.49 0.30 -0.55 8.42 8.71 3k6lB1 LYS 18 HA 0.02 0.13 0.63 -0.75 4.32 4.34 3k6lB1 LYS 18 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 3k6lB1 LYS 18 HB3 0.01 -0.02 0.17 -0.04 1.79 1.92 3k6lB1 LYS 18 HG2 0.02 0.02 0.11 -0.04 1.46 1.57 3k6lB1 LYS 18 HG3 0.04 0.26 0.30 -0.04 1.46 2.02 3k6lB1 LYS 18 HD2 0.01 -0.03 0.06 -0.04 1.69 1.70 3k6lB1 LYS 18 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 3k6lB1 LYS 18 HE2 0.02 -0.06 0.01 -0.04 2.99 2.93 3k6lB1 LYS 18 HE3 0.04 0.06 0.01 -0.04 2.99 3.06 3k6lB1 PRO 19 HA 0.01 -0.01 0.67 -0.51 4.44 4.60 3k6lB1 PRO 19 HB2 0.01 0.11 -0.03 -0.04 2.28 2.32 3k6lB1 PRO 19 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 3k6lB1 PRO 19 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 3k6lB1 PRO 19 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 3k6lB1 PRO 19 HD2 0.01 0.07 0.26 -0.04 3.68 3.97 3k6lB1 PRO 19 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 3k6lB1 VAL 20 H 0.01 0.12 0.16 -0.55 8.24 7.98 3k6lB1 VAL 20 HA 0.01 0.07 0.61 -0.75 4.13 4.07 3k6lB1 VAL 20 HB 0.01 0.03 0.03 -0.04 2.12 2.15 3k6lB1 VAL 20 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.62 3k6lB1 VAL 20 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 3k6lB1 GLU 21 H 0.01 0.13 0.13 -0.55 8.60 8.32 3k6lB1 GLU 21 HA 0.01 0.11 0.40 -0.75 4.29 4.05 3k6lB1 GLU 21 HB2 0.01 0.02 0.06 -0.04 2.09 2.15 3k6lB1 GLU 21 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 3k6lB1 GLU 21 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 3k6lB1 GLU 21 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3k6lB1 GLU 22 H 0.01 0.16 -0.01 -0.55 8.60 8.21 3k6lB1 GLU 22 HA 0.01 0.18 0.51 -0.75 4.29 4.24 3k6lB1 GLU 22 HB2 0.01 0.06 -0.31 -0.04 2.09 1.81 3k6lB1 GLU 22 HB3 0.01 -0.10 -0.10 -0.04 1.99 1.76 3k6lB1 GLU 22 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.21 3k6lB1 GLU 22 HG3 0.01 0.10 0.07 -0.04 2.34 2.48 3k6lB1 VAL 23 H 0.02 0.25 0.01 -0.55 8.24 7.97 3k6lB1 VAL 23 HA 0.02 0.04 0.55 -0.75 4.13 3.99 3k6lB1 VAL 23 HB 0.03 0.06 0.04 -0.04 2.12 2.20 3k6lB1 VAL 23 HG13 0.03 0.00 -0.18 -0.04 0.97 0.79 3k6lB1 VAL 23 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 3k6lB1 ASN 24 H 0.01 0.27 0.07 -0.55 8.53 8.34 3k6lB1 ASN 24 HA 0.01 0.28 0.71 -0.75 4.76 5.01 3k6lB1 ASN 24 HB2 0.01 -0.11 0.19 -0.04 2.88 2.93 3k6lB1 ASN 24 HB3 0.01 0.10 -0.01 -0.04 2.79 2.85 3k6lB1 ASN 24 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 3k6lB1 ASN 24 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 3k6lB1 ALA 25 H 0.01 0.19 0.15 -0.55 8.40 8.21 3k6lB1 ALA 25 HA 0.02 0.15 0.36 -0.75 4.34 4.11 3k6lB1 ALA 25 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3k6lB1 GLU 26 H 0.01 0.09 -0.08 -0.55 8.60 8.07 3k6lB1 GLU 26 HA 0.01 0.12 0.41 -0.75 4.29 4.08 3k6lB1 GLU 26 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3k6lB1 GLU 26 HB3 0.01 -0.03 0.02 -0.04 1.99 1.96 3k6lB1 GLU 26 HG2 0.01 0.02 -0.13 -0.04 2.34 2.19 3k6lB1 GLU 26 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3k6lB1 ILE 27 H 0.01 0.09 -0.31 -0.55 8.25 7.49 3k6lB1 ILE 27 HA 0.01 0.08 0.45 -0.75 4.18 3.96 3k6lB1 ILE 27 HB 0.02 0.15 0.05 -0.04 1.89 2.07 3k6lB1 ILE 27 HG12 0.01 -0.13 0.10 -0.04 1.49 1.43 3k6lB1 ILE 27 HG13 0.01 0.13 0.08 -0.04 1.21 1.39 3k6lB1 ILE 27 HG23 0.02 0.00 -0.14 -0.04 0.93 0.76 3k6lB1 ILE 27 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 3k6lB1 GLN 28 H 0.02 0.40 -0.20 -0.55 8.47 8.15 3k6lB1 GLN 28 HA 0.04 0.02 0.39 -0.75 4.36 4.05 3k6lB1 GLN 28 HB2 0.02 0.08 0.13 -0.04 2.15 2.35 3k6lB1 GLN 28 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 3k6lB1 GLN 28 HG2 0.03 0.13 0.05 -0.04 2.40 2.57 3k6lB1 GLN 28 HG3 0.03 0.18 -0.05 -0.04 2.39 2.51 3k6lB1 GLN 28 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.83 3k6lB1 GLN 28 HE22 0.03 0.26 0.00 -0.04 7.69 7.94 3k6lB1 ARG 29 H 0.02 0.47 -0.20 -0.55 8.46 8.19 3k6lB1 ARG 29 HA 0.03 0.05 0.42 -0.75 4.34 4.09 3k6lB1 ARG 29 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 3k6lB1 ARG 29 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 3k6lB1 ARG 29 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.63 3k6lB1 ARG 29 HG3 0.02 0.14 -0.02 -0.04 1.67 1.77 3k6lB1 ARG 29 HD2 0.01 0.04 -0.03 -0.04 3.22 3.21 3k6lB1 ARG 29 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3k6lB1 ILE 30 H 0.01 0.40 -0.21 -0.55 8.25 7.91 3k6lB1 ILE 30 HA -0.00 0.06 0.48 -0.75 4.18 3.96 3k6lB1 ILE 30 HB -0.00 0.11 0.17 -0.04 1.89 2.13 3k6lB1 ILE 30 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.44 3k6lB1 ILE 30 HG13 -0.00 0.06 0.05 -0.04 1.21 1.28 3k6lB1 ILE 30 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 3k6lB1 ILE 30 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 3k6lB1 VAL 31 H 0.01 0.64 -0.08 -0.55 8.24 8.26 3k6lB1 VAL 31 HA -0.06 -0.03 0.30 -0.75 4.13 3.59 3k6lB1 VAL 31 HB 0.07 0.17 0.17 -0.04 2.12 2.49 3k6lB1 VAL 31 HG13 0.17 -0.03 -0.15 -0.04 0.97 0.92 3k6lB1 VAL 31 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 3k6lB1 ASP 32 H 0.07 0.51 -0.30 -0.55 8.40 8.14 3k6lB1 ASP 32 HA 0.26 -0.04 0.28 -0.75 4.63 4.37 3k6lB1 ASP 32 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 3k6lB1 ASP 32 HB3 0.08 -0.01 0.01 -0.04 2.70 2.73 3k6lB1 ASP 33 H 0.04 0.51 -0.12 -0.55 8.40 8.28 3k6lB1 ASP 33 HA 0.05 0.22 0.59 -0.75 4.63 4.73 3k6lB1 ASP 33 HB2 0.01 0.05 0.11 -0.04 2.71 2.83 3k6lB1 ASP 33 HB3 0.01 -0.11 -0.10 -0.04 2.70 2.46 3k6lB1 MET 34 H -0.03 0.58 -0.27 -0.55 8.47 8.20 3k6lB1 MET 34 HA -0.08 0.01 0.39 -0.75 4.52 4.08 3k6lB1 MET 34 HB2 -0.18 0.17 0.10 -0.04 2.15 2.20 3k6lB1 MET 34 HB3 -0.24 -0.10 -0.13 -0.04 2.03 1.52 3k6lB1 MET 34 HG2 -0.11 -0.04 -0.13 -0.04 2.63 2.31 3k6lB1 MET 34 HG3 -0.08 0.10 -0.08 -0.04 2.56 2.46 3k6lB1 MET 34 HE3 -0.14 0.00 -0.36 -0.04 2.10 1.56 3k6lB1 PHE 35 H -0.04 0.57 -0.07 -0.55 8.34 8.25 3k6lB1 PHE 35 HA -0.29 -0.05 0.31 -0.75 4.62 3.84 3k6lB1 PHE 35 HB2 -0.00 0.17 0.14 -0.04 3.15 3.41 3k6lB1 PHE 35 HB3 0.03 0.01 -0.08 -0.04 3.06 2.98 3k6lB1 PHE 35 HD2 -0.20 0.06 -0.12 -0.04 7.28 6.98 3k6lB1 PHE 35 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.20 3k6lB1 PHE 35 HZ -0.01 -0.10 -0.14 -0.04 7.32 7.03 3k6lB1 GLU 36 H 0.14 0.49 -0.23 -0.55 8.60 8.46 3k6lB1 GLU 36 HA 0.22 -0.01 0.33 -0.75 4.29 4.08 3k6lB1 GLU 36 HB2 0.11 -0.02 0.12 -0.04 2.09 2.27 3k6lB1 GLU 36 HB3 0.07 0.13 0.26 -0.04 1.99 2.41 3k6lB1 GLU 36 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.09 3k6lB1 GLU 36 HG3 0.09 -0.09 -0.05 -0.04 2.34 2.24 3k6lB1 THR 37 H 0.01 0.74 -0.11 -0.55 8.28 8.38 3k6lB1 THR 37 HA 0.02 -0.03 0.50 -0.75 4.39 4.13 3k6lB1 THR 37 HB -0.05 0.07 0.16 -0.04 4.32 4.46 3k6lB1 THR 37 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3k6lB1 MET 38 H -0.10 0.68 -0.16 -0.55 8.47 8.34 3k6lB1 MET 38 HA -0.07 -0.04 0.25 -0.75 4.52 3.90 3k6lB1 MET 38 HB2 -0.21 0.02 -0.07 -0.04 2.15 1.85 3k6lB1 MET 38 HB3 -0.38 0.10 -0.01 -0.04 2.03 1.70 3k6lB1 MET 38 HG2 -0.11 0.10 -0.34 -0.04 2.63 2.24 3k6lB1 MET 38 HG3 -0.12 0.01 -0.29 -0.04 2.56 2.12 3k6lB1 MET 38 HE3 -0.36 0.04 -0.20 -0.04 2.10 1.54 3k6lB1 TYR 39 H -0.03 0.56 -0.17 -0.55 8.29 8.09 3k6lB1 TYR 39 HA 0.04 0.08 0.37 -0.75 4.56 4.30 3k6lB1 TYR 39 HB2 0.05 0.06 0.06 -0.04 3.06 3.20 3k6lB1 TYR 39 HB3 0.03 -0.06 0.02 -0.04 2.98 2.93 3k6lB1 TYR 39 HD2 0.06 0.02 -0.12 -0.04 7.15 7.07 3k6lB1 TYR 39 HE2 0.00 -0.12 -0.12 -0.04 6.85 6.57 3k6lB1 ALA 40 H 0.10 0.38 -0.34 -0.55 8.40 7.99 3k6lB1 ALA 40 HA 0.07 -0.05 0.34 -0.75 4.34 3.95 3k6lB1 ALA 40 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3k6lB1 GLU 41 H 0.06 0.33 -0.54 -0.55 8.60 7.91 3k6lB1 GLU 41 HA 0.04 0.08 0.76 -0.75 4.29 4.42 3k6lB1 GLU 41 HB2 0.03 0.07 -0.02 -0.04 2.09 2.13 3k6lB1 GLU 41 HB3 0.03 -0.10 0.18 -0.04 1.99 2.06 3k6lB1 GLU 41 HG2 0.04 -0.01 -0.31 -0.04 2.34 2.01 3k6lB1 GLU 41 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.27 3k6lB1 GLU 42 H 0.03 0.04 0.14 -0.55 8.60 8.26 3k6lB1 GLU 42 HA 0.04 0.12 0.75 -0.75 4.29 4.44 3k6lB1 GLU 42 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 3k6lB1 GLU 42 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 3k6lB1 GLU 42 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3k6lB1 GLU 42 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 3k6lB1 GLY 43 H 0.03 0.16 0.08 -0.55 8.43 8.15 3k6lB1 GLY 43 HA2 -0.03 -0.10 0.42 -0.51 4.01 3.79 3k6lB1 GLY 43 HA3 -0.01 0.20 0.36 -0.51 4.01 4.04 3k6lB1 ILE 44 H -0.05 0.07 0.20 -0.55 8.25 7.91 3k6lB1 ILE 44 HA 0.01 0.39 1.01 -0.75 4.18 4.83 3k6lB1 ILE 44 HB 0.01 -0.02 0.00 -0.04 1.89 1.84 3k6lB1 ILE 44 HG12 -0.08 -0.01 0.00 -0.04 1.49 1.37 3k6lB1 ILE 44 HG13 -0.05 -0.02 -0.29 -0.04 1.21 0.81 3k6lB1 ILE 44 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.79 3k6lB1 ILE 44 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 3k6lB1 GLY 45 H -0.06 0.21 0.18 -0.55 8.43 8.22 3k6lB1 GLY 45 HA2 -0.07 0.24 0.71 -0.51 4.01 4.38 3k6lB1 GLY 45 HA3 -0.04 -0.03 0.40 -0.51 4.01 3.83 3k6lB1 LEU 46 H -0.08 0.63 0.35 -0.55 8.37 8.72 3k6lB1 LEU 46 HA -0.06 0.04 0.68 -0.75 4.35 4.25 3k6lB1 LEU 46 HB2 -0.12 0.09 -0.30 -0.04 1.64 1.27 3k6lB1 LEU 46 HB3 -0.18 -0.07 -0.09 -0.04 1.64 1.27 3k6lB1 LEU 46 HG -0.12 0.08 -0.08 -0.04 1.64 1.47 3k6lB1 LEU 46 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 3k6lB1 LEU 46 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 3k6lB1 ALA 47 H -0.14 0.18 0.23 -0.55 8.40 8.12 3k6lB1 ALA 47 HA -0.05 0.27 1.15 -0.75 4.34 4.95 3k6lB1 ALA 47 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 3k6lB1 ALA 48 H -0.06 0.72 0.42 -0.55 8.40 8.93 3k6lB1 ALA 48 HA -0.10 -0.01 0.37 -0.75 4.34 3.85 3k6lB1 ALA 48 HB3 -0.07 0.03 0.24 -0.04 1.41 1.56 3k6lB1 THR 49 H -0.08 0.08 -0.16 -0.55 8.28 7.57 3k6lB1 THR 49 HA -0.33 0.05 0.19 -0.75 4.39 3.54 3k6lB1 THR 49 HB -0.01 -0.10 -0.06 -0.04 4.32 4.11 3k6lB1 THR 49 HG23 0.14 0.05 -0.04 -0.04 1.22 1.32 3k6lB1 GLN 50 H -0.17 0.29 -0.33 -0.55 8.47 7.72 3k6lB1 GLN 50 HA -0.09 0.08 0.38 -0.75 4.36 3.98 3k6lB1 GLN 50 HB2 -0.17 0.14 0.10 -0.04 2.15 2.18 3k6lB1 GLN 50 HB3 -0.12 -0.00 0.10 -0.04 2.02 1.96 3k6lB1 GLN 50 HG2 -0.52 0.03 0.04 -0.04 2.40 1.91 3k6lB1 GLN 50 HG3 -0.57 -0.04 0.10 -0.04 2.39 1.84 3k6lB1 GLN 50 HE21 -0.00 -0.11 0.10 -0.04 6.97 6.92 3k6lB1 GLN 50 HE22 -0.09 0.05 0.05 -0.04 7.69 7.66 3k6lB1 VAL 51 H -0.12 0.42 -0.27 -0.55 8.24 7.72 3k6lB1 VAL 51 HA -0.05 0.35 1.02 -0.75 4.13 4.70 3k6lB1 VAL 51 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 3k6lB1 VAL 51 HG13 -0.05 0.01 -0.26 -0.04 0.97 0.63 3k6lB1 VAL 51 HG23 -0.09 -0.02 -0.02 -0.04 0.95 0.78 3k6lB1 ASP 52 H -0.13 0.42 -0.32 -0.55 8.40 7.82 3k6lB1 ASP 52 HA -0.18 0.07 0.24 -0.75 4.63 4.00 3k6lB1 ASP 52 HB2 0.00 -0.02 -0.22 -0.04 2.71 2.43 3k6lB1 ASP 52 HB3 -0.02 0.16 0.17 -0.04 2.70 2.97 3k6lB1 ILE 53 H -0.26 0.50 -0.25 -0.55 8.25 7.68 3k6lB1 ILE 53 HA -0.11 0.15 0.89 -0.75 4.18 4.35 3k6lB1 ILE 53 HB -0.11 -0.01 0.07 -0.04 1.89 1.80 3k6lB1 ILE 53 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.31 3k6lB1 ILE 53 HG13 -0.07 0.16 -0.39 -0.04 1.21 0.87 3k6lB1 ILE 53 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.65 3k6lB1 ILE 53 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 3k6lB1 HIS 54 H 0.03 0.20 -0.03 -0.55 8.41 8.07 3k6lB1 HIS 54 HA -0.00 0.18 0.35 -0.75 4.63 4.40 3k6lB1 HIS 54 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.32 3k6lB1 HIS 54 HB3 -0.00 0.06 -0.00 -0.04 3.20 3.22 3k6lB1 HIS 54 HD2 -0.00 0.04 -0.08 -0.04 6.97 6.88 3k6lB1 HIS 54 HE1 0.00 0.25 0.00 -0.04 7.75 7.96 3k6lB1 GLN 55 H -0.02 0.38 -0.14 -0.55 8.47 8.14 3k6lB1 GLN 55 HA 0.03 0.40 0.82 -0.75 4.36 4.85 3k6lB1 GLN 55 HB2 -0.00 -0.06 -0.15 -0.04 2.15 1.90 3k6lB1 GLN 55 HB3 0.01 -0.03 -0.09 -0.04 2.02 1.87 3k6lB1 GLN 55 HG2 0.03 0.15 -0.24 -0.04 2.40 2.30 3k6lB1 GLN 55 HG3 0.01 -0.09 -0.30 -0.04 2.39 1.97 3k6lB1 GLN 55 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 3k6lB1 GLN 55 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 3k6lB1 ARG 56 H 0.01 0.39 0.15 -0.55 8.46 8.46 3k6lB1 ARG 56 HA 0.01 0.12 0.51 -0.75 4.34 4.22 3k6lB1 ARG 56 HB2 0.01 -0.17 0.28 -0.04 1.90 1.99 3k6lB1 ARG 56 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 3k6lB1 ARG 56 HG2 0.02 0.03 -0.11 -0.04 1.67 1.57 3k6lB1 ARG 56 HG3 0.02 0.14 -0.54 -0.04 1.67 1.25 3k6lB1 ARG 56 HD2 0.01 0.16 -0.08 -0.04 3.22 3.27 3k6lB1 ARG 56 HD3 0.01 -0.11 -0.07 -0.04 3.22 3.01 3k6lB1 ILE 57 H -0.01 0.46 0.41 -0.55 8.25 8.56 3k6lB1 ILE 57 HA -0.00 0.28 1.12 -0.75 4.18 4.82 3k6lB1 ILE 57 HB -0.04 -0.03 0.03 -0.04 1.89 1.81 3k6lB1 ILE 57 HG12 -0.00 0.02 -0.14 -0.04 1.49 1.33 3k6lB1 ILE 57 HG13 -0.00 -0.13 -0.75 -0.04 1.21 0.28 3k6lB1 ILE 57 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.62 3k6lB1 ILE 57 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.69 3k6lB1 ILE 58 H -0.02 0.59 0.36 -0.55 8.25 8.63 3k6lB1 ILE 58 HA -0.07 0.25 1.12 -0.75 4.18 4.73 3k6lB1 ILE 58 HB 0.01 0.01 0.09 -0.04 1.89 1.96 3k6lB1 ILE 58 HG12 0.02 -0.00 -0.05 -0.04 1.49 1.42 3k6lB1 ILE 58 HG13 0.01 -0.05 -0.45 -0.04 1.21 0.68 3k6lB1 ILE 58 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 3k6lB1 ILE 58 HD13 0.04 0.02 -0.30 -0.04 0.88 0.60 3k6lB1 VAL 59 H -0.18 0.70 0.38 -0.55 8.24 8.60 3k6lB1 VAL 59 HA -0.24 0.25 1.01 -0.75 4.13 4.40 3k6lB1 VAL 59 HB -1.66 0.01 0.01 -0.04 2.12 0.45 3k6lB1 VAL 59 HG13 -0.64 0.01 -0.10 -0.04 0.97 0.21 3k6lB1 VAL 59 HG23 -0.47 -0.01 -0.25 -0.04 0.95 0.18 3k6lB1 ILE 60 H -0.01 0.62 0.31 -0.55 8.25 8.61 3k6lB1 ILE 60 HA -0.03 0.19 0.96 -0.75 4.18 4.55 3k6lB1 ILE 60 HB 0.06 -0.05 -0.01 -0.04 1.89 1.86 3k6lB1 ILE 60 HG12 0.01 0.04 -0.10 -0.04 1.49 1.39 3k6lB1 ILE 60 HG13 -0.00 -0.08 -0.70 -0.04 1.21 0.38 3k6lB1 ILE 60 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 3k6lB1 ILE 60 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 3k6lB1 ASP 61 H 0.03 0.43 0.02 -0.55 8.40 8.34 3k6lB1 ASP 61 HA 0.12 0.15 0.53 -0.75 4.63 4.68 3k6lB1 ASP 61 HB2 0.29 0.08 -0.03 -0.04 2.71 3.01 3k6lB1 ASP 61 HB3 0.22 0.07 0.08 -0.04 2.70 3.04 3k6lB1 VAL 62 H 0.06 0.17 0.08 -0.55 8.24 8.00 3k6lB1 VAL 62 HA 0.03 0.22 0.67 -0.75 4.13 4.29 3k6lB1 VAL 62 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 3k6lB1 VAL 62 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 3k6lB1 VAL 62 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 3k6lB1 SER 63 H 0.06 0.12 -0.18 -0.55 8.46 7.91 3k6lB1 SER 63 HA 0.02 0.20 -0.04 -0.75 4.49 3.92 3k6lB1 SER 63 HB2 0.03 -0.13 0.16 -0.04 3.95 3.96 3k6lB1 SER 63 HB3 0.01 0.06 0.23 -0.04 3.93 4.19 3k6lB1 GLU 64 H 0.03 0.27 -0.21 -0.55 8.60 8.15 3k6lB1 GLU 64 HA 0.02 0.10 0.34 -0.75 4.29 3.99 3k6lB1 GLU 64 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 3k6lB1 GLU 64 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 3k6lB1 GLU 64 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 3k6lB1 GLU 64 HG3 0.01 0.02 0.08 -0.04 2.34 2.40 3k6lB1 ASN 65 H 0.00 1.38 0.43 -0.55 8.53 9.80 3k6lB1 ASN 65 HA -0.02 0.12 0.62 -0.75 4.76 4.73 3k6lB1 ASN 65 HB2 -0.01 0.08 0.20 -0.04 2.88 3.11 3k6lB1 ASN 65 HB3 -0.01 -0.25 0.07 -0.04 2.79 2.55 3k6lB1 ASN 65 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 3k6lB1 ASN 65 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 3k6lB1 ARG 66 H 0.02 -0.12 -0.44 -0.55 8.46 7.36 3k6lB1 ARG 66 HA 0.06 -0.02 0.11 -0.75 4.34 3.74 3k6lB1 ARG 66 HB2 -0.12 0.36 0.32 -0.04 1.90 2.42 3k6lB1 ARG 66 HB3 -0.32 0.01 0.17 -0.04 1.80 1.61 3k6lB1 ARG 66 HG2 -0.01 0.09 -0.43 -0.04 1.67 1.29 3k6lB1 ARG 66 HG3 -0.04 0.07 -0.06 -0.04 1.67 1.60 3k6lB1 ARG 66 HD2 0.19 -0.06 -0.04 -0.04 3.22 3.27 3k6lB1 ARG 66 HD3 0.08 -0.17 -0.13 -0.04 3.22 2.97 3k6lB1 ASP 67 H -0.01 -0.15 -0.11 -0.55 8.40 7.59 3k6lB1 ASP 67 HA -0.09 0.29 0.52 -0.75 4.63 4.61 3k6lB1 ASP 67 HB2 -0.04 0.03 -0.05 -0.04 2.71 2.61 3k6lB1 ASP 67 HB3 -0.05 0.09 -0.16 -0.04 2.70 2.54 3k6lB1 GLU 68 H 0.02 -0.09 0.06 -0.55 8.60 8.05 3k6lB1 GLU 68 HA -0.02 0.19 0.84 -0.75 4.29 4.54 3k6lB1 GLU 68 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 3k6lB1 GLU 68 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 3k6lB1 GLU 68 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 3k6lB1 GLU 68 HG3 -0.01 0.19 0.01 -0.04 2.34 2.49 3k6lB1 ARG 69 H -0.07 0.17 0.21 -0.55 8.46 8.23 3k6lB1 ARG 69 HA 0.07 0.15 0.66 -0.75 4.34 4.47 3k6lB1 ARG 69 HB2 -0.20 -0.04 0.09 -0.04 1.90 1.71 3k6lB1 ARG 69 HB3 -0.50 -0.02 -0.00 -0.04 1.80 1.23 3k6lB1 ARG 69 HG2 -0.65 0.05 -0.09 -0.04 1.67 0.94 3k6lB1 ARG 69 HG3 -0.25 0.07 -0.01 -0.04 1.67 1.44 3k6lB1 ARG 69 HD2 -0.34 -0.03 -0.01 -0.04 3.22 2.80 3k6lB1 ARG 69 HD3 -1.12 -0.03 -0.04 -0.04 3.22 1.99 3k6lB1 LEU 70 H 0.43 0.34 0.26 -0.55 8.37 8.86 3k6lB1 LEU 70 HA 0.06 0.06 0.54 -0.75 4.35 4.26 3k6lB1 LEU 70 HB2 0.07 0.04 -0.05 -0.04 1.64 1.67 3k6lB1 LEU 70 HB3 0.12 0.10 0.11 -0.04 1.64 1.93 3k6lB1 LEU 70 HG 0.14 -0.01 -0.34 -0.04 1.64 1.39 3k6lB1 LEU 70 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.93 3k6lB1 LEU 70 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.82 3k6lB1 VAL 71 H 0.07 0.21 0.14 -0.55 8.24 8.11 3k6lB1 VAL 71 HA 0.06 0.29 1.10 -0.75 4.13 4.82 3k6lB1 VAL 71 HB 0.10 -0.18 0.11 -0.04 2.12 2.11 3k6lB1 VAL 71 HG13 0.08 0.04 -0.27 -0.04 0.97 0.79 3k6lB1 VAL 71 HG23 0.27 0.00 -0.13 -0.04 0.95 1.05 3k6lB1 LEU 72 H 0.05 0.80 0.28 -0.55 8.37 8.95 3k6lB1 LEU 72 HA 0.18 0.21 0.90 -0.75 4.35 4.89 3k6lB1 LEU 72 HB2 0.06 -0.03 -0.00 -0.04 1.64 1.63 3k6lB1 LEU 72 HB3 0.04 0.01 -0.09 -0.04 1.64 1.55 3k6lB1 LEU 72 HG 0.05 0.04 -0.13 -0.04 1.64 1.56 3k6lB1 LEU 72 HD13 0.25 0.04 -0.43 -0.04 0.93 0.75 3k6lB1 LEU 72 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 3k6lB1 ILE 73 H 0.09 0.51 0.18 -0.55 8.25 8.48 3k6lB1 ILE 73 HA 0.02 0.31 1.17 -0.75 4.18 4.93 3k6lB1 ILE 73 HB 0.06 0.08 0.03 -0.04 1.89 2.03 3k6lB1 ILE 73 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.45 3k6lB1 ILE 73 HG13 0.04 -0.08 -0.40 -0.04 1.21 0.73 3k6lB1 ILE 73 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 3k6lB1 ILE 73 HD13 0.04 0.01 -0.22 -0.04 0.88 0.68 3k6lB1 ASN 74 H 0.01 0.60 0.34 -0.55 8.53 8.93 3k6lB1 ASN 74 HA 0.00 0.04 0.42 -0.75 4.76 4.47 3k6lB1 ASN 74 HB2 0.00 0.04 0.16 -0.04 2.88 3.05 3k6lB1 ASN 74 HB3 -0.00 0.05 0.21 -0.04 2.79 3.01 3k6lB1 ASN 74 HD21 0.01 0.28 0.10 -0.04 7.03 7.38 3k6lB1 ASN 74 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 3k6lB1 PRO 75 HA -0.06 0.20 0.53 -0.51 4.44 4.60 3k6lB1 PRO 75 HB2 -0.01 -0.01 -0.15 -0.04 2.28 2.07 3k6lB1 PRO 75 HB3 -0.01 -0.05 -0.11 -0.04 2.02 1.81 3k6lB1 PRO 75 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 3k6lB1 PRO 75 HG3 0.01 0.02 -0.14 -0.04 2.03 1.88 3k6lB1 PRO 75 HD2 0.01 0.05 0.06 -0.04 3.68 3.76 3k6lB1 PRO 75 HD3 0.01 0.12 -0.32 -0.04 3.65 3.42 3k6lB1 GLU 76 H -0.06 0.41 0.29 -0.55 8.60 8.69 3k6lB1 GLU 76 HA -0.02 0.10 0.72 -0.75 4.29 4.34 3k6lB1 GLU 76 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 3k6lB1 GLU 76 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.91 3k6lB1 GLU 76 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.35 3k6lB1 GLU 76 HG3 -0.02 0.15 -0.30 -0.04 2.34 2.13 3k6lB1 LEU 77 H -0.01 0.17 0.09 -0.55 8.37 8.07 3k6lB1 LEU 77 HA -0.02 0.06 0.74 -0.75 4.35 4.38 3k6lB1 LEU 77 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 3k6lB1 LEU 77 HB3 -0.00 0.03 0.10 -0.04 1.64 1.72 3k6lB1 LEU 77 HG -0.00 0.00 -0.27 -0.04 1.64 1.33 3k6lB1 LEU 77 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 3k6lB1 LEU 77 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 3k6lB1 LEU 78 H -0.02 0.75 0.55 -0.55 8.37 9.11 3k6lB1 LEU 78 HA -0.01 0.15 0.78 -0.75 4.35 4.51 3k6lB1 LEU 78 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.56 3k6lB1 LEU 78 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 3k6lB1 LEU 78 HG -0.04 -0.07 -0.16 -0.04 1.64 1.33 3k6lB1 LEU 78 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3k6lB1 LEU 78 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3k6lB1 GLU 79 H -0.01 0.36 0.36 -0.55 8.60 8.77 3k6lB1 GLU 79 HA -0.00 0.14 0.48 -0.75 4.29 4.16 3k6lB1 GLU 79 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.15 3k6lB1 GLU 79 HB3 -0.00 0.18 -0.03 -0.04 1.99 2.10 3k6lB1 GLU 79 HG2 -0.00 -0.10 -0.07 -0.04 2.34 2.12 3k6lB1 GLU 79 HG3 -0.00 -0.02 -0.20 -0.04 2.34 2.08 3k6lB1 LYS 80 H 0.00 0.34 0.23 -0.55 8.42 8.43 3k6lB1 LYS 80 HA 0.00 0.17 0.79 -0.75 4.32 4.53 3k6lB1 LYS 80 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 3k6lB1 LYS 80 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 3k6lB1 LYS 80 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 3k6lB1 LYS 80 HG3 0.00 0.01 -0.02 -0.04 1.46 1.42 3k6lB1 LYS 80 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3k6lB1 LYS 80 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 3k6lB1 LYS 80 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 3k6lB1 LYS 80 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3k6lB1 SER 81 H 0.00 0.59 0.38 -0.55 8.46 8.88 3k6lB1 SER 81 HA 0.00 0.15 0.61 -0.75 4.49 4.49 3k6lB1 SER 81 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 3k6lB1 SER 81 HB3 0.00 0.10 -0.11 -0.04 3.93 3.88 3k6lB1 GLY 82 H -0.00 0.14 0.18 -0.55 8.43 8.21 3k6lB1 GLY 82 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 3k6lB1 GLY 82 HA3 -0.00 0.06 0.58 -0.51 4.01 4.14 3k6lB1 GLU 83 H -0.01 0.30 0.29 -0.55 8.60 8.63 3k6lB1 GLU 83 HA -0.01 0.32 0.75 -0.75 4.29 4.59 3k6lB1 GLU 83 HB2 -0.01 -0.00 -0.06 -0.04 2.09 1.98 3k6lB1 GLU 83 HB3 -0.01 0.06 0.10 -0.04 1.99 2.09 3k6lB1 GLU 83 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 3k6lB1 GLU 83 HG3 -0.00 0.07 -0.58 -0.04 2.34 1.78 3k6lB1 THR 84 H -0.03 0.56 0.34 -0.55 8.28 8.60 3k6lB1 THR 84 HA -0.02 0.11 0.63 -0.75 4.39 4.36 3k6lB1 THR 84 HB -0.02 -0.01 -0.34 -0.04 4.32 3.91 3k6lB1 THR 84 HG23 -0.03 0.04 -0.27 -0.04 1.22 0.92 3k6lB1 GLY 85 H -0.03 0.18 0.05 -0.55 8.43 8.09 3k6lB1 GLY 85 HA2 -0.06 0.26 0.61 -0.51 4.01 4.32 3k6lB1 GLY 85 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 3k6lB1 ILE 86 H -0.06 0.27 0.19 -0.55 8.25 8.11 3k6lB1 ILE 86 HA -0.04 0.19 0.81 -0.75 4.18 4.38 3k6lB1 ILE 86 HB -0.05 0.06 0.03 -0.04 1.89 1.88 3k6lB1 ILE 86 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.31 3k6lB1 ILE 86 HG13 -0.09 0.03 -0.34 -0.04 1.21 0.77 3k6lB1 ILE 86 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 3k6lB1 ILE 86 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.68 3k6lB1 GLU 87 H -0.05 0.15 0.04 -0.55 8.60 8.20 3k6lB1 GLU 87 HA -0.07 0.08 0.20 -0.75 4.29 3.74 3k6lB1 GLU 87 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 3k6lB1 GLU 87 HB3 -0.05 0.05 -0.14 -0.04 1.99 1.81 3k6lB1 GLU 87 HG2 -0.01 -0.07 -0.16 -0.04 2.34 2.06 3k6lB1 GLU 87 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.17 3k6lB1 GLU 88 H -0.22 0.71 0.29 -0.55 8.60 8.83 3k6lB1 GLU 88 HA -0.22 0.02 0.57 -0.75 4.29 3.90 3k6lB1 GLU 88 HB2 -0.58 0.09 0.16 -0.04 2.09 1.73 3k6lB1 GLU 88 HB3 -0.40 0.04 0.01 -0.04 1.99 1.60 3k6lB1 GLU 88 HG2 -0.15 -0.07 -0.06 -0.04 2.34 2.02 3k6lB1 GLU 88 HG3 -0.14 0.14 0.06 -0.04 2.34 2.36 3k6lB1 GLY 89 H -0.21 0.12 0.20 -0.55 8.43 7.99 3k6lB1 GLY 89 HA2 -0.14 0.39 0.93 -0.51 4.01 4.68 3k6lB1 GLY 89 HA3 -0.08 0.02 0.33 -0.51 4.01 3.77 3k6lB1 CYS 90 H 0.12 0.45 0.17 -0.55 8.50 8.70 3k6lB1 CYS 90 HA 0.16 0.12 0.83 -0.75 4.58 4.93 3k6lB1 CYS 90 HB2 0.62 0.07 -0.24 -0.04 2.97 3.37 3k6lB1 CYS 90 HB3 0.46 0.04 0.02 -0.04 2.97 3.45 3k6lB1 LEU 91 H 0.09 0.19 0.16 -0.55 8.37 8.27 3k6lB1 LEU 91 HA 0.01 0.09 0.35 -0.75 4.35 4.04 3k6lB1 LEU 91 HB2 0.02 -0.05 0.13 -0.04 1.64 1.69 3k6lB1 LEU 91 HB3 0.02 0.10 0.05 -0.04 1.64 1.76 3k6lB1 LEU 91 HG 0.00 -0.09 0.11 -0.04 1.64 1.62 3k6lB1 LEU 91 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.91 3k6lB1 LEU 91 HD23 0.01 0.04 0.03 -0.04 0.89 0.93 3k6lB1 SER 92 H 0.10 -0.06 -0.25 -0.55 8.46 7.71 3k6lB1 SER 92 HA 0.01 0.46 0.76 -0.75 4.49 4.97 3k6lB1 SER 92 HB2 0.16 -0.14 0.00 -0.04 3.95 3.93 3k6lB1 SER 92 HB3 0.08 -0.04 0.04 -0.04 3.93 3.97 3k6lB1 ILE 93 H 0.07 0.29 -0.51 -0.55 8.25 7.55 3k6lB1 ILE 93 HA -0.03 0.18 0.81 -0.75 4.18 4.38 3k6lB1 ILE 93 HB 0.21 -0.05 0.14 -0.04 1.89 2.14 3k6lB1 ILE 93 HG12 -0.04 0.08 -0.10 -0.04 1.49 1.39 3k6lB1 ILE 93 HG13 0.06 -0.12 -0.51 -0.04 1.21 0.60 3k6lB1 ILE 93 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3k6lB1 ILE 93 HD13 -0.23 -0.02 -0.08 -0.04 0.88 0.51 3k6lB1 PRO 94 HA -0.05 -0.03 0.23 -0.51 4.44 4.08 3k6lB1 PRO 94 HB2 -0.08 0.01 0.06 -0.04 2.28 2.24 3k6lB1 PRO 94 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 3k6lB1 PRO 94 HG2 -0.70 0.06 0.04 -0.04 2.03 1.40 3k6lB1 PRO 94 HG3 -0.79 0.22 0.03 -0.04 2.03 1.45 3k6lB1 PRO 94 HD2 -0.14 0.09 0.09 -0.04 3.68 3.67 3k6lB1 PRO 94 HD3 -0.28 0.21 -0.38 -0.04 3.65 3.16 3k6lB1 GLU 95 H 0.01 0.12 0.17 -0.55 8.60 8.34 3k6lB1 GLU 95 HA 0.02 -0.03 0.32 -0.75 4.29 3.85 3k6lB1 GLU 95 HB2 0.01 0.22 -0.30 -0.04 2.09 1.98 3k6lB1 GLU 95 HB3 0.02 -0.03 0.16 -0.04 1.99 2.09 3k6lB1 GLU 95 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 3k6lB1 GLU 95 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 3k6lB1 GLN 96 H 0.06 0.36 -0.36 -0.55 8.47 7.98 3k6lB1 GLN 96 HA 0.06 0.14 0.95 -0.75 4.36 4.76 3k6lB1 GLN 96 HB2 0.15 0.02 -0.01 -0.04 2.15 2.27 3k6lB1 GLN 96 HB3 0.12 -0.06 -0.01 -0.04 2.02 2.03 3k6lB1 GLN 96 HG2 0.04 0.20 -0.23 -0.04 2.40 2.37 3k6lB1 GLN 96 HG3 0.04 -0.06 -0.03 -0.04 2.39 2.30 3k6lB1 GLN 96 HE21 0.02 -0.04 -0.14 -0.04 6.97 6.76 3k6lB1 GLN 96 HE22 0.02 0.21 -0.18 -0.04 7.69 7.70 3k6lB1 ARG 97 H 0.08 0.23 0.17 -0.55 8.46 8.39 3k6lB1 ARG 97 HA -0.01 0.38 0.88 -0.75 4.34 4.84 3k6lB1 ARG 97 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.73 3k6lB1 ARG 97 HB3 -0.06 -0.06 -0.30 -0.04 1.80 1.35 3k6lB1 ARG 97 HG2 -0.03 0.08 -0.25 -0.04 1.67 1.43 3k6lB1 ARG 97 HG3 -0.00 -0.00 -0.39 -0.04 1.67 1.23 3k6lB1 ARG 97 HD2 -0.04 -0.01 -0.21 -0.04 3.22 2.92 3k6lB1 ARG 97 HD3 -0.07 -0.04 -0.21 -0.04 3.22 2.86 3k6lB1 ALA 98 H -0.14 0.61 0.23 -0.55 8.40 8.56 3k6lB1 ALA 98 HA 0.06 0.03 0.60 -0.75 4.34 4.27 3k6lB1 ALA 98 HB3 0.32 0.04 -0.11 -0.04 1.41 1.61 3k6lB1 LEU 99 H 0.03 0.11 0.11 -0.55 8.37 8.07 3k6lB1 LEU 99 HA -0.04 0.30 0.40 -0.75 4.35 4.26 3k6lB1 LEU 99 HB2 -0.00 -0.05 -0.03 -0.04 1.64 1.52 3k6lB1 LEU 99 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 3k6lB1 LEU 99 HG -0.03 -0.06 -0.41 -0.04 1.64 1.10 3k6lB1 LEU 99 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 3k6lB1 LEU 99 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.60 3k6lB1 VAL 100 H -0.06 0.24 0.23 -0.55 8.24 8.11 3k6lB1 VAL 100 HA -0.05 0.18 0.72 -0.75 4.13 4.23 3k6lB1 VAL 100 HB -0.07 -0.07 -0.00 -0.04 2.12 1.94 3k6lB1 VAL 100 HG13 -0.52 -0.02 -0.20 -0.04 0.97 0.20 3k6lB1 VAL 100 HG23 0.23 -0.00 -0.13 -0.04 0.95 1.00 3k6lB1 PRO 101 HA -0.08 0.27 0.80 -0.51 4.44 4.91 3k6lB1 PRO 101 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.16 3k6lB1 PRO 101 HB3 -0.04 0.00 0.09 -0.04 2.02 2.03 3k6lB1 PRO 101 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 3k6lB1 PRO 101 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 3k6lB1 PRO 101 HD2 -0.34 0.11 0.21 -0.04 3.68 3.63 3k6lB1 PRO 101 HD3 -0.05 0.15 0.19 -0.04 3.65 3.90 3k6lB1 ARG 102 H -0.07 0.48 0.34 -0.55 8.46 8.65 3k6lB1 ARG 102 HA -0.08 0.14 0.73 -0.75 4.34 4.36 3k6lB1 ARG 102 HB2 -0.05 -0.09 -0.15 -0.04 1.90 1.57 3k6lB1 ARG 102 HB3 -0.04 0.08 -0.07 -0.04 1.80 1.73 3k6lB1 ARG 102 HG2 -0.13 0.06 -0.56 -0.04 1.67 1.00 3k6lB1 ARG 102 HG3 -0.06 -0.09 -0.13 -0.04 1.67 1.35 3k6lB1 ARG 102 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.04 3k6lB1 ARG 102 HD3 -0.16 0.19 -0.02 -0.04 3.22 3.18 3k6lB1 ALA 103 H -0.01 0.11 0.02 -0.55 8.40 7.97 3k6lB1 ALA 103 HA -0.01 0.28 0.46 -0.75 4.34 4.32 3k6lB1 ALA 103 HB3 0.00 0.02 0.01 -0.04 1.41 1.39 3k6lB1 GLU 104 H -0.01 0.34 -0.06 -0.55 8.60 8.33 3k6lB1 GLU 104 HA -0.01 0.05 0.34 -0.75 4.29 3.91 3k6lB1 GLU 104 HB2 -0.01 -0.01 -0.10 -0.04 2.09 1.93 3k6lB1 GLU 104 HB3 -0.00 0.05 0.13 -0.04 1.99 2.13 3k6lB1 GLU 104 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.17 3k6lB1 GLU 104 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3k6lB1 LYS 105 H -0.00 0.51 0.19 -0.55 8.42 8.57 3k6lB1 LYS 105 HA 0.00 0.24 0.95 -0.75 4.32 4.76 3k6lB1 LYS 105 HB2 0.00 -0.08 0.06 -0.04 1.87 1.80 3k6lB1 LYS 105 HB3 0.00 0.10 0.06 -0.04 1.79 1.92 3k6lB1 LYS 105 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 3k6lB1 LYS 105 HG3 0.00 -0.10 -0.25 -0.04 1.46 1.07 3k6lB1 LYS 105 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3k6lB1 LYS 105 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 3k6lB1 LYS 105 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 3k6lB1 LYS 105 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 3k6lB1 VAL 106 H 0.01 0.38 0.25 -0.55 8.24 8.33 3k6lB1 VAL 106 HA 0.00 0.22 0.97 -0.75 4.13 4.56 3k6lB1 VAL 106 HB 0.00 0.06 0.06 -0.04 2.12 2.21 3k6lB1 VAL 106 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 3k6lB1 VAL 106 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.80 3k6lB1 LYS 107 H -0.00 0.77 0.44 -0.55 8.42 9.08 3k6lB1 LYS 107 HA -0.00 0.32 0.96 -0.75 4.32 4.85 3k6lB1 LYS 107 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 3k6lB1 LYS 107 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.76 3k6lB1 LYS 107 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 3k6lB1 LYS 107 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.34 3k6lB1 LYS 107 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 3k6lB1 LYS 107 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.53 3k6lB1 LYS 107 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 3k6lB1 LYS 107 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 3k6lB1 ILE 108 H -0.03 0.59 0.39 -0.55 8.25 8.64 3k6lB1 ILE 108 HA -0.05 0.15 1.10 -0.75 4.18 4.63 3k6lB1 ILE 108 HB -0.07 0.12 0.04 -0.04 1.89 1.93 3k6lB1 ILE 108 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.24 3k6lB1 ILE 108 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.12 3k6lB1 ILE 108 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.57 3k6lB1 ILE 108 HD13 -0.20 -0.01 -0.38 -0.04 0.88 0.25 3k6lB1 ARG 109 H -0.09 0.55 0.38 -0.55 8.46 8.75 3k6lB1 ARG 109 HA -0.30 0.27 0.88 -0.75 4.34 4.44 3k6lB1 ARG 109 HB2 -0.13 0.03 0.11 -0.04 1.90 1.87 3k6lB1 ARG 109 HB3 -0.09 -0.07 0.06 -0.04 1.80 1.66 3k6lB1 ARG 109 HG2 -0.06 -0.01 0.06 -0.04 1.67 1.61 3k6lB1 ARG 109 HG3 -0.09 0.06 -0.25 -0.04 1.67 1.35 3k6lB1 ARG 109 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 3k6lB1 ARG 109 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3k6lB1 ALA 110 H -0.54 0.57 0.37 -0.55 8.40 8.25 3k6lB1 ALA 110 HA -0.12 0.30 0.58 -0.75 4.34 4.34 3k6lB1 ALA 110 HB3 -0.19 -0.02 -0.10 -0.04 1.41 1.05 3k6lB1 LEU 111 H 0.02 0.74 0.24 -0.55 8.37 8.82 3k6lB1 LEU 111 HA 0.13 0.07 0.49 -0.75 4.35 4.28 3k6lB1 LEU 111 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 3k6lB1 LEU 111 HB3 0.07 -0.07 -0.08 -0.04 1.64 1.52 3k6lB1 LEU 111 HG 0.02 0.09 -0.02 -0.04 1.64 1.68 3k6lB1 LEU 111 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 3k6lB1 LEU 111 HD23 0.03 0.04 -0.18 -0.04 0.89 0.74 3k6lB1 ASP 112 H 0.21 0.31 0.07 -0.55 8.40 8.44 3k6lB1 ASP 112 HA 0.20 0.33 0.70 -0.75 4.63 5.11 3k6lB1 ASP 112 HB2 -0.09 -0.10 0.23 -0.04 2.71 2.71 3k6lB1 ASP 112 HB3 -0.07 0.16 0.11 -0.04 2.70 2.87 3k6lB1 ARG 113 H 0.03 0.18 0.13 -0.55 8.46 8.25 3k6lB1 ARG 113 HA 0.06 0.11 0.31 -0.75 4.34 4.07 3k6lB1 ARG 113 HB2 0.08 -0.01 0.10 -0.04 1.90 2.03 3k6lB1 ARG 113 HB3 0.03 0.02 0.03 -0.04 1.80 1.83 3k6lB1 ARG 113 HG2 0.05 0.02 0.05 -0.04 1.67 1.75 3k6lB1 ARG 113 HG3 0.09 -0.00 0.04 -0.04 1.67 1.76 3k6lB1 ARG 113 HD2 0.09 0.00 -0.03 -0.04 3.22 3.24 3k6lB1 ARG 113 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 3k6lB1 ASP 114 H 0.03 -0.03 -0.38 -0.55 8.40 7.48 3k6lB1 ASP 114 HA 0.03 0.27 0.81 -0.75 4.63 4.98 3k6lB1 ASP 114 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 3k6lB1 ASP 114 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 3k6lB1 GLY 115 H 0.05 0.39 -0.28 -0.55 8.43 8.04 3k6lB1 GLY 115 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 3k6lB1 GLY 115 HA3 0.03 0.14 0.63 -0.51 4.01 4.30 3k6lB1 LYS 116 H 0.06 -0.09 -0.09 -0.55 8.42 7.74 3k6lB1 LYS 116 HA 0.05 0.28 0.85 -0.75 4.32 4.75 3k6lB1 LYS 116 HB2 0.05 -0.13 0.08 -0.04 1.87 1.83 3k6lB1 LYS 116 HB3 0.05 0.12 0.01 -0.04 1.79 1.93 3k6lB1 LYS 116 HG2 0.03 0.08 -0.08 -0.04 1.46 1.44 3k6lB1 LYS 116 HG3 0.03 0.00 -0.34 -0.04 1.46 1.11 3k6lB1 LYS 116 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 3k6lB1 LYS 116 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 3k6lB1 LYS 116 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 3k6lB1 LYS 116 HE3 0.02 0.05 -0.05 -0.04 2.99 2.96 3k6lB1 PRO 117 HA 0.09 0.22 0.44 -0.51 4.44 4.67 3k6lB1 PRO 117 HB2 0.04 -0.02 0.05 -0.04 2.28 2.31 3k6lB1 PRO 117 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 3k6lB1 PRO 117 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 3k6lB1 PRO 117 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 3k6lB1 PRO 117 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 3k6lB1 PRO 117 HD3 0.05 0.32 0.35 -0.04 3.65 4.33 3k6lB1 PHE 118 H -0.07 0.59 0.44 -0.55 8.34 8.74 3k6lB1 PHE 118 HA 0.01 0.09 0.63 -0.75 4.62 4.60 3k6lB1 PHE 118 HB2 0.01 -0.00 0.14 -0.04 3.15 3.26 3k6lB1 PHE 118 HB3 0.01 0.07 -0.05 -0.04 3.06 3.05 3k6lB1 PHE 118 HD2 0.02 0.08 -0.14 -0.04 7.28 7.20 3k6lB1 PHE 118 HE2 0.02 0.03 -0.27 -0.04 7.38 7.12 3k6lB1 PHE 118 HZ 0.03 0.03 -0.12 -0.04 7.32 7.21 3k6lB1 GLU 119 H 0.11 0.19 0.22 -0.55 8.60 8.57 3k6lB1 GLU 119 HA -0.16 0.29 1.17 -0.75 4.29 4.83 3k6lB1 GLU 119 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 3k6lB1 GLU 119 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 3k6lB1 GLU 119 HG2 -0.07 0.05 -0.02 -0.04 2.34 2.25 3k6lB1 GLU 119 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 3k6lB1 LEU 120 H -0.06 0.70 0.38 -0.55 8.37 8.84 3k6lB1 LEU 120 HA 0.10 0.14 0.96 -0.75 4.35 4.80 3k6lB1 LEU 120 HB2 0.31 0.05 -0.30 -0.04 1.64 1.66 3k6lB1 LEU 120 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 3k6lB1 LEU 120 HG 0.09 -0.03 -0.36 -0.04 1.64 1.30 3k6lB1 LEU 120 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3k6lB1 LEU 120 HD23 0.24 -0.01 -0.16 -0.04 0.89 0.92 3k6lB1 GLU 121 H 0.05 0.21 0.17 -0.55 8.60 8.49 3k6lB1 GLU 121 HA 0.02 0.25 1.13 -0.75 4.29 4.93 3k6lB1 GLU 121 HB2 0.03 -0.02 0.18 -0.04 2.09 2.23 3k6lB1 GLU 121 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 3k6lB1 GLU 121 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 3k6lB1 GLU 121 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.15 3k6lB1 ALA 122 H 0.02 0.67 0.34 -0.55 8.40 8.88 3k6lB1 ALA 122 HA 0.03 0.18 0.92 -0.75 4.34 4.71 3k6lB1 ALA 122 HB3 0.03 -0.02 -0.17 -0.04 1.41 1.20 3k6lB1 ASP 123 H 0.01 0.21 0.23 -0.55 8.40 8.30 3k6lB1 ASP 123 HA 0.00 0.38 0.77 -0.75 4.63 5.03 3k6lB1 ASP 123 HB2 0.00 0.02 0.17 -0.04 2.71 2.85 3k6lB1 ASP 123 HB3 0.01 0.06 -0.16 -0.04 2.70 2.57 3k6lB1 GLY 124 H -0.00 0.25 0.19 -0.55 8.43 8.32 3k6lB1 GLY 124 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 3k6lB1 GLY 124 HA3 -0.00 0.01 0.43 -0.51 4.01 3.94 3k6lB1 LEU 125 H -0.01 0.18 0.24 -0.55 8.37 8.23 3k6lB1 LEU 125 HA -0.02 0.07 0.26 -0.75 4.35 3.91 3k6lB1 LEU 125 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 3k6lB1 LEU 125 HB3 -0.01 0.02 0.14 -0.04 1.64 1.76 3k6lB1 LEU 125 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 3k6lB1 LEU 125 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 3k6lB1 LEU 125 HD23 -0.02 0.04 0.06 -0.04 0.89 0.93 3k6lB1 LEU 126 H 0.00 0.26 -0.08 -0.55 8.37 8.01 3k6lB1 LEU 126 HA 0.01 0.09 0.43 -0.75 4.35 4.12 3k6lB1 LEU 126 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 3k6lB1 LEU 126 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 3k6lB1 LEU 126 HG 0.04 -0.01 -0.32 -0.04 1.64 1.31 3k6lB1 LEU 126 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3k6lB1 LEU 126 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 3k6lB1 ALA 127 H 0.01 0.38 -0.37 -0.55 8.40 7.87 3k6lB1 ALA 127 HA 0.02 0.02 0.37 -0.75 4.34 3.98 3k6lB1 ALA 127 HB3 0.00 0.03 -0.37 -0.04 1.41 1.03 3k6lB1 ILE 128 H -0.01 0.38 -0.31 -0.55 8.25 7.76 3k6lB1 ILE 128 HA -0.00 0.07 0.27 -0.75 4.18 3.77 3k6lB1 ILE 128 HB -0.03 0.07 0.03 -0.04 1.89 1.92 3k6lB1 ILE 128 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 3k6lB1 ILE 128 HG13 -0.02 0.08 -0.08 -0.04 1.21 1.15 3k6lB1 ILE 128 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 3k6lB1 ILE 128 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 3k6lB1 CYS 129 H -0.01 0.41 -0.27 -0.55 8.50 8.08 3k6lB1 CYS 129 HA -0.03 0.02 0.34 -0.75 4.58 4.15 3k6lB1 CYS 129 HB2 -0.02 0.14 0.11 -0.04 2.97 3.16 3k6lB1 CYS 129 HB3 0.01 0.05 0.03 -0.04 2.97 3.02 3k6lB1 ILE 130 H 0.03 0.51 -0.22 -0.55 8.25 8.02 3k6lB1 ILE 130 HA 0.05 -0.00 0.25 -0.75 4.18 3.72 3k6lB1 ILE 130 HB 0.03 0.15 0.07 -0.04 1.89 2.10 3k6lB1 ILE 130 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.37 3k6lB1 ILE 130 HG13 0.04 0.08 0.01 -0.04 1.21 1.30 3k6lB1 ILE 130 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 3k6lB1 ILE 130 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.70 3k6lB1 GLN 131 H 0.04 0.42 -0.36 -0.55 8.47 8.03 3k6lB1 GLN 131 HA 0.04 0.01 0.24 -0.75 4.36 3.90 3k6lB1 GLN 131 HB2 0.03 0.12 0.05 -0.04 2.15 2.32 3k6lB1 GLN 131 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.94 3k6lB1 GLN 131 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.29 3k6lB1 GLN 131 HG3 0.02 0.04 -0.05 -0.04 2.39 2.36 3k6lB1 GLN 131 HE21 -0.01 0.38 -0.21 -0.04 6.97 7.09 3k6lB1 GLN 131 HE22 0.01 0.04 -0.34 -0.04 7.69 7.36 3k6lB1 HIS 132 H 0.14 0.58 -0.10 -0.55 8.41 8.49 3k6lB1 HIS 132 HA 0.02 0.01 0.40 -0.75 4.63 4.31 3k6lB1 HIS 132 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 3k6lB1 HIS 132 HB3 0.02 0.08 0.18 -0.04 3.20 3.43 3k6lB1 HIS 132 HD2 0.18 0.00 -0.38 -0.04 6.97 6.73 3k6lB1 HIS 132 HE1 0.12 0.00 -0.08 -0.04 7.75 7.75 3k6lB1 GLU 133 H 0.19 0.77 -0.18 -0.55 8.60 8.83 3k6lB1 GLU 133 HA 0.35 -0.03 0.34 -0.75 4.29 4.20 3k6lB1 GLU 133 HB2 0.09 0.11 0.01 -0.04 2.09 2.26 3k6lB1 GLU 133 HB3 0.09 -0.07 -0.09 -0.04 1.99 1.88 3k6lB1 GLU 133 HG2 0.12 0.24 -0.05 -0.04 2.34 2.61 3k6lB1 GLU 133 HG3 0.05 -0.04 -0.11 -0.04 2.34 2.20 3k6lB1 MET 134 H 0.07 0.66 -0.11 -0.55 8.47 8.55 3k6lB1 MET 134 HA 0.05 -0.01 0.48 -0.75 4.52 4.29 3k6lB1 MET 134 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 3k6lB1 MET 134 HB3 0.03 -0.03 -0.07 -0.04 2.03 1.92 3k6lB1 MET 134 HG2 0.02 -0.04 -0.07 -0.04 2.63 2.50 3k6lB1 MET 134 HG3 0.04 0.15 -0.03 -0.04 2.56 2.68 3k6lB1 MET 134 HE3 0.00 -0.01 -0.21 -0.04 2.10 1.85 3k6lB1 ASP 135 H 0.02 0.62 -0.18 -0.55 8.40 8.31 3k6lB1 ASP 135 HA -0.01 0.00 0.48 -0.75 4.63 4.35 3k6lB1 ASP 135 HB2 -0.11 0.20 0.14 -0.04 2.71 2.89 3k6lB1 ASP 135 HB3 -0.11 0.06 -0.17 -0.04 2.70 2.43 3k6lB1 HIS 136 H -0.03 0.36 -0.15 -0.55 8.41 8.04 3k6lB1 HIS 136 HA -0.02 0.14 0.42 -0.75 4.63 4.41 3k6lB1 HIS 136 HB2 0.01 0.26 0.21 -0.04 3.26 3.70 3k6lB1 HIS 136 HB3 0.00 -0.13 -0.01 -0.04 3.20 3.01 3k6lB1 HIS 136 HD2 0.12 -0.04 -0.04 -0.04 6.97 6.96 3k6lB1 HIS 136 HE1 0.04 -0.06 -0.02 -0.04 7.75 7.66 3k6lB1 LEU 137 H 0.09 0.31 -0.33 -0.55 8.37 7.89 3k6lB1 LEU 137 HA 0.06 0.00 0.48 -0.75 4.35 4.14 3k6lB1 LEU 137 HB2 0.04 0.22 0.09 -0.04 1.64 1.94 3k6lB1 LEU 137 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 3k6lB1 LEU 137 HG 0.05 0.17 0.07 -0.04 1.64 1.89 3k6lB1 LEU 137 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 3k6lB1 LEU 137 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3k6lB1 VAL 138 H 0.03 0.38 -0.32 -0.55 8.24 7.78 3k6lB1 VAL 138 HA 0.02 0.11 0.89 -0.75 4.13 4.39 3k6lB1 VAL 138 HB -0.01 -0.04 0.16 -0.04 2.12 2.20 3k6lB1 VAL 138 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 3k6lB1 VAL 138 HG23 -0.00 0.04 0.04 -0.04 0.95 0.99 3k6lB1 GLY 139 H 0.05 0.34 -0.46 -0.55 8.43 7.81 3k6lB1 GLY 139 HA2 0.05 0.27 0.28 -0.51 4.01 4.11 3k6lB1 GLY 139 HA3 0.02 0.04 0.09 -0.51 4.01 3.65 3k6lB1 LYS 140 H -0.03 0.60 -0.11 -0.55 8.42 8.32 3k6lB1 LYS 140 HA -0.09 0.10 0.81 -0.75 4.32 4.39 3k6lB1 LYS 140 HB2 -0.08 0.09 -0.17 -0.04 1.87 1.67 3k6lB1 LYS 140 HB3 -0.08 -0.09 -0.05 -0.04 1.79 1.53 3k6lB1 LYS 140 HG2 -0.18 0.02 -0.23 -0.04 1.46 1.03 3k6lB1 LYS 140 HG3 -0.19 -0.00 -0.03 -0.04 1.46 1.20 3k6lB1 LYS 140 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 3k6lB1 LYS 140 HD3 -0.10 -0.05 -0.12 -0.04 1.68 1.36 3k6lB1 LYS 140 HE2 -0.20 0.03 -0.07 -0.04 2.99 2.71 3k6lB1 LYS 140 HE3 -0.21 -0.03 -0.07 -0.04 2.99 2.63 3k6lB1 LEU 141 H -0.13 0.16 0.11 -0.55 8.37 7.96 3k6lB1 LEU 141 HA -0.28 0.20 0.77 -0.75 4.35 4.29 3k6lB1 LEU 141 HB2 -0.15 -0.06 0.00 -0.04 1.64 1.39 3k6lB1 LEU 141 HB3 -0.16 -0.07 0.03 -0.04 1.64 1.39 3k6lB1 LEU 141 HG -0.05 0.11 -0.25 -0.04 1.64 1.40 3k6lB1 LEU 141 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.75 3k6lB1 LEU 141 HD23 0.06 0.04 -0.18 -0.04 0.89 0.77 3k6lB1 PHE 142 H 0.02 0.19 0.07 -0.55 8.34 8.07 3k6lB1 PHE 142 HA 0.23 0.13 0.29 -0.75 4.62 4.52 3k6lB1 PHE 142 HB2 0.07 0.05 0.03 -0.04 3.15 3.25 3k6lB1 PHE 142 HB3 -0.03 0.01 0.05 -0.04 3.06 3.05 3k6lB1 PHE 142 HD2 0.08 -0.02 -0.21 -0.04 7.28 7.10 3k6lB1 PHE 142 HE2 0.06 -0.03 -0.18 -0.04 7.38 7.19 3k6lB1 PHE 142 HZ 0.03 0.06 -0.24 -0.04 7.32 7.13 3k6lB1 MET 143 H -0.56 0.04 -0.43 -0.55 8.47 6.97 3k6lB1 MET 143 HA -0.26 0.12 0.35 -0.75 4.52 3.98 3k6lB1 MET 143 HB2 -0.23 0.01 0.01 -0.04 2.15 1.90 3k6lB1 MET 143 HB3 -0.63 0.02 -0.03 -0.04 2.03 1.35 3k6lB1 MET 143 HG2 -0.30 -0.10 -0.09 -0.04 2.63 2.10 3k6lB1 MET 143 HG3 -0.18 0.07 -0.24 -0.04 2.56 2.17 3k6lB1 MET 143 HE3 -0.09 0.00 -0.04 -0.04 2.10 1.94 3k6lB1 ASP 144 H -0.15 0.40 -0.36 -0.55 8.40 7.75 3k6lB1 ASP 144 HA -0.12 0.06 0.40 -0.75 4.63 4.22 3k6lB1 ASP 144 HB2 -0.33 0.10 0.00 -0.04 2.71 2.44 3k6lB1 ASP 144 HB3 -0.21 0.00 0.06 -0.04 2.70 2.51 3k6lB1 TYR 145 H 0.11 0.28 -0.48 -0.55 8.29 7.65 3k6lB1 TYR 145 HA -0.01 0.09 0.53 -0.75 4.56 4.43 3k6lB1 TYR 145 HB2 0.05 0.17 0.07 -0.04 3.06 3.32 3k6lB1 TYR 145 HB3 0.03 -0.07 0.13 -0.04 2.98 3.03 3k6lB1 TYR 145 HD2 0.03 0.05 0.05 -0.04 7.15 7.24 3k6lB1 TYR 145 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 3k6lB1 LEU 146 H 0.04 0.39 -0.43 -0.55 8.37 7.83 3k6lB1 LEU 146 HA 0.07 0.10 0.67 -0.75 4.35 4.43 3k6lB1 LEU 146 HB2 0.01 0.11 0.01 -0.04 1.64 1.72 3k6lB1 LEU 146 HB3 0.04 -0.16 0.08 -0.04 1.64 1.55 3k6lB1 LEU 146 HG 0.11 0.03 -0.05 -0.04 1.64 1.69 3k6lB1 LEU 146 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 3k6lB1 LEU 146 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 3k6lB1 SER 147 H 0.03 0.05 0.16 -0.55 8.46 8.15 3k6lB1 SER 147 HA 0.01 0.19 0.41 -0.75 4.49 4.34 3k6lB1 SER 147 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 3k6lB1 SER 147 HB3 0.02 0.08 0.18 -0.04 3.93 4.17 3k6lB1 PRO 148 HA -0.02 0.15 0.46 -0.51 4.44 4.52 3k6lB1 PRO 148 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3k6lB1 PRO 148 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 3k6lB1 PRO 148 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 3k6lB1 PRO 148 HG3 -0.01 0.12 0.10 -0.04 2.03 2.19 3k6lB1 PRO 148 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 3k6lB1 PRO 148 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 3k6lB1 LEU 149 H -0.00 0.10 -0.21 -0.55 8.37 7.72 3k6lB1 LEU 149 HA -0.00 0.13 0.49 -0.75 4.35 4.21 3k6lB1 LEU 149 HB2 0.00 0.04 0.08 -0.04 1.64 1.73 3k6lB1 LEU 149 HB3 0.00 -0.06 0.09 -0.04 1.64 1.64 3k6lB1 LEU 149 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 3k6lB1 LEU 149 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 3k6lB1 LEU 149 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 3k6lB1 LYS 150 H 0.01 0.07 -0.12 -0.55 8.42 7.83 3k6lB1 LYS 150 HA 0.01 0.04 0.44 -0.75 4.32 4.06 3k6lB1 LYS 150 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 3k6lB1 LYS 150 HB3 0.02 0.08 -0.07 -0.04 1.79 1.78 3k6lB1 LYS 150 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 3k6lB1 LYS 150 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 3k6lB1 LYS 150 HD2 0.02 -0.11 0.07 -0.04 1.69 1.62 3k6lB1 LYS 150 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 3k6lB1 LYS 150 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 3k6lB1 LYS 150 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 3k6lB1 GLN 151 H -0.01 0.52 -0.29 -0.55 8.47 8.14 3k6lB1 GLN 151 HA -0.05 0.01 0.40 -0.75 4.36 3.97 3k6lB1 GLN 151 HB2 -0.03 0.08 0.04 -0.04 2.15 2.20 3k6lB1 GLN 151 HB3 -0.05 -0.05 -0.04 -0.04 2.02 1.83 3k6lB1 GLN 151 HG2 -0.06 0.01 -0.03 -0.04 2.40 2.28 3k6lB1 GLN 151 HG3 -0.03 0.29 -0.18 -0.04 2.39 2.43 3k6lB1 GLN 151 HE21 -0.05 -0.09 -0.01 -0.04 6.97 6.77 3k6lB1 GLN 151 HE22 -0.03 0.71 -0.05 -0.04 7.69 8.28 3k6lB1 GLN 152 H -0.01 0.41 -0.28 -0.55 8.47 8.04 3k6lB1 GLN 152 HA -0.01 0.04 0.46 -0.75 4.36 4.09 3k6lB1 GLN 152 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 3k6lB1 GLN 152 HB3 -0.00 0.07 0.18 -0.04 2.02 2.22 3k6lB1 GLN 152 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.33 3k6lB1 GLN 152 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.25 3k6lB1 GLN 152 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 3k6lB1 GLN 152 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3k6lB1 ARG 153 H -0.00 0.54 -0.07 -0.55 8.46 8.37 3k6lB1 ARG 153 HA 0.00 0.02 0.45 -0.75 4.34 4.06 3k6lB1 ARG 153 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 3k6lB1 ARG 153 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 3k6lB1 ARG 153 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 3k6lB1 ARG 153 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 3k6lB1 ARG 153 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.03 3k6lB1 ARG 153 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3k6lB1 ILE 154 H -0.01 0.54 -0.14 -0.55 8.25 8.09 3k6lB1 ILE 154 HA 0.01 0.03 0.40 -0.75 4.18 3.87 3k6lB1 ILE 154 HB -0.04 0.10 0.15 -0.04 1.89 2.05 3k6lB1 ILE 154 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 3k6lB1 ILE 154 HG13 0.02 0.03 0.04 -0.04 1.21 1.26 3k6lB1 ILE 154 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 3k6lB1 ILE 154 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 3k6lB1 ARG 155 H -0.02 0.49 -0.25 -0.55 8.46 8.13 3k6lB1 ARG 155 HA -0.01 0.02 0.29 -0.75 4.34 3.89 3k6lB1 ARG 155 HB2 -0.02 0.24 0.18 -0.04 1.90 2.26 3k6lB1 ARG 155 HB3 -0.01 0.03 -0.00 -0.04 1.80 1.78 3k6lB1 ARG 155 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.60 3k6lB1 ARG 155 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.58 3k6lB1 ARG 155 HD2 -0.03 0.09 -0.03 -0.04 3.22 3.21 3k6lB1 ARG 155 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3k6lB1 GLN 156 H -0.00 0.42 -0.26 -0.55 8.47 8.08 3k6lB1 GLN 156 HA 0.01 0.03 0.49 -0.75 4.36 4.13 3k6lB1 GLN 156 HB2 0.00 0.02 0.11 -0.04 2.15 2.25 3k6lB1 GLN 156 HB3 0.00 0.10 0.19 -0.04 2.02 2.27 3k6lB1 GLN 156 HG2 0.01 -0.00 -0.18 -0.04 2.40 2.19 3k6lB1 GLN 156 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3k6lB1 GLN 156 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 3k6lB1 GLN 156 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3k6lB1 LYS 157 H 0.01 0.56 -0.07 -0.55 8.42 8.36 3k6lB1 LYS 157 HA 0.01 -0.00 0.44 -0.75 4.32 4.02 3k6lB1 LYS 157 HB2 0.01 0.12 0.17 -0.04 1.87 2.14 3k6lB1 LYS 157 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 3k6lB1 LYS 157 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 3k6lB1 LYS 157 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 3k6lB1 LYS 157 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3k6lB1 LYS 157 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 3k6lB1 LYS 157 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3k6lB1 LYS 157 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3k6lB1 VAL 158 H 0.01 0.46 -0.17 -0.55 8.24 7.99 3k6lB1 VAL 158 HA 0.02 0.08 0.51 -0.75 4.13 3.99 3k6lB1 VAL 158 HB 0.01 0.04 0.09 -0.04 2.12 2.21 3k6lB1 VAL 158 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 3k6lB1 VAL 158 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.93 3k6lB1 GLU 159 H 0.02 0.43 -0.17 -0.55 8.60 8.33 3k6lB1 GLU 159 HA 0.03 0.06 0.47 -0.75 4.29 4.09 3k6lB1 GLU 159 HB2 0.01 0.09 0.17 -0.04 2.09 2.31 3k6lB1 GLU 159 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 3k6lB1 GLU 159 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 3k6lB1 GLU 159 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3k6lB1 LYS 160 H 0.02 0.48 -0.21 -0.55 8.42 8.15 3k6lB1 LYS 160 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 3k6lB1 LYS 160 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 3k6lB1 LYS 160 HB3 0.02 0.19 0.16 -0.04 1.79 2.11 3k6lB1 LYS 160 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 3k6lB1 LYS 160 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3k6lB1 LYS 160 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3k6lB1 LYS 160 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 3k6lB1 LYS 160 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3k6lB1 LYS 160 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3k6lB1 LEU 161 H 0.03 0.40 -0.21 -0.55 8.37 8.03 3k6lB1 LEU 161 HA 0.03 -0.02 0.46 -0.75 4.35 4.06 3k6lB1 LEU 161 HB2 0.04 0.14 0.18 -0.04 1.64 1.95 3k6lB1 LEU 161 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3k6lB1 LEU 161 HG 0.02 0.13 0.10 -0.04 1.64 1.85 3k6lB1 LEU 161 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3k6lB1 LEU 161 HD23 0.02 -0.03 0.01 -0.04 0.89 0.84 3k6lB1 ASP 162 H 0.05 0.57 -0.03 -0.55 8.40 8.44 3k6lB1 ASP 162 HA 0.06 0.04 0.51 -0.75 4.63 4.48 3k6lB1 ASP 162 HB2 0.06 0.11 0.15 -0.04 2.71 3.00 3k6lB1 ASP 162 HB3 0.04 -0.05 0.06 -0.04 2.70 2.70 3k6lB1 ARG 163 H 0.02 0.19 -0.66 -0.55 8.46 7.47 3k6lB1 ARG 163 HA 0.01 0.05 0.72 -0.75 4.34 4.37 3k6lB1 ARG 163 HB2 0.02 0.16 0.12 -0.04 1.90 2.16 3k6lB1 ARG 163 HB3 0.01 0.02 0.04 -0.04 1.80 1.84 3k6lB1 ARG 163 HG2 0.01 -0.09 0.01 -0.04 1.67 1.56 3k6lB1 ARG 163 HG3 0.01 -0.03 0.09 -0.04 1.67 1.69 3k6lB1 ARG 163 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 3k6lB1 ARG 163 HD3 0.01 0.07 0.00 -0.04 3.22 3.26 3k6lB1 LEU 164 H 0.02 0.21 -0.13 -0.55 8.37 7.92 3k6lB1 LEU 164 HA 0.01 0.02 0.31 -0.75 4.35 3.94 3k6lB1 LEU 164 HB2 0.02 0.25 0.21 -0.04 1.64 2.08 3k6lB1 LEU 164 HB3 0.02 -0.07 0.09 -0.04 1.64 1.64 3k6lB1 LEU 164 HG 0.01 0.08 0.05 -0.04 1.64 1.74 3k6lB1 LEU 164 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 3k6lB1 LEU 164 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86