============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 -5.451 -7.592 -5.535 -99.200 -91.000 PHE 14 1.000 2.574 -16.508 1.236 -99.200 -91.000 HIS 28 0.900 12.964 -2.913 -10.877 -99.200 -91.000 TYR 39 0.840 -12.933 -0.984 2.678 -99.200 -91.000 PHE 53 1.000 1.207 1.186 -7.119 -99.200 -91.000 HIS 58 0.900 15.947 7.529 -2.118 -99.200 -91.000 PHE 80 1.000 -3.753 8.249 -1.271 -99.200 -91.000 PHE 81 1.000 -6.511 10.204 5.169 -99.200 -91.000 HIS 87 0.900 -0.875 -0.720 9.793 -99.200 -91.000 TYR 100 0.840 9.631 -5.702 2.052 -99.200 -91.000 PHE 109 1.000 4.331 -7.936 -4.471 -99.200 -91.000 TYR 111 0.840 0.605 -8.962 0.559 -99.200 -91.000 TYR 114 0.840 -6.529 2.708 -3.932 -99.200 -91.000 PHE 120 1.000 -11.082 1.041 7.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6qA1 SER 0 HA 0.08 -0.01 0.08 -0.75 4.49 3.88 2k6qA1 SER 0 HB2 0.06 -0.02 0.10 -0.04 3.95 4.06 2k6qA1 SER 0 HB3 0.14 -0.03 0.03 -0.04 3.93 4.03 2k6qA1 MET 1 H 0.02 0.15 0.05 -0.55 8.47 8.15 2k6qA1 MET 1 HA 0.00 0.03 0.35 -0.75 4.52 4.16 2k6qA1 MET 1 HB2 0.01 -0.05 0.14 -0.04 2.15 2.22 2k6qA1 MET 1 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2k6qA1 MET 1 HG2 0.01 0.03 0.12 -0.04 2.63 2.75 2k6qA1 MET 1 HG3 0.01 -0.03 0.06 -0.04 2.56 2.56 2k6qA1 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2k6qA1 PRO 2 HA -0.04 0.03 0.57 -0.51 4.44 4.50 2k6qA1 PRO 2 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.16 2k6qA1 PRO 2 HB3 -0.05 0.00 0.12 -0.04 2.02 2.05 2k6qA1 PRO 2 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 2k6qA1 PRO 2 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 2k6qA1 PRO 2 HD2 -0.01 -0.01 0.19 -0.04 3.68 3.81 2k6qA1 PRO 2 HD3 -0.00 0.20 0.02 -0.04 3.65 3.83 2k6qA1 SER 3 H -0.04 0.01 0.18 -0.55 8.46 8.07 2k6qA1 SER 3 HA -0.02 0.25 0.98 -0.75 4.49 4.95 2k6qA1 SER 3 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 2k6qA1 SER 3 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2k6qA1 GLU 4 H -0.03 0.02 0.18 -0.55 8.60 8.23 2k6qA1 GLU 4 HA -0.02 0.11 0.63 -0.75 4.29 4.26 2k6qA1 GLU 4 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.15 2k6qA1 GLU 4 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 2k6qA1 GLU 4 HG2 -0.04 -0.11 0.09 -0.04 2.34 2.23 2k6qA1 GLU 4 HG3 -0.01 0.34 -0.17 -0.04 2.34 2.45 2k6qA1 LYS 5 H -0.03 0.07 0.16 -0.55 8.42 8.07 2k6qA1 LYS 5 HA -0.03 0.13 0.40 -0.75 4.32 4.07 2k6qA1 LYS 5 HB2 -0.04 0.00 0.10 -0.04 1.87 1.90 2k6qA1 LYS 5 HB3 -0.04 -0.15 0.13 -0.04 1.79 1.69 2k6qA1 LYS 5 HG2 -0.03 0.06 0.04 -0.04 1.46 1.49 2k6qA1 LYS 5 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 2k6qA1 LYS 5 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2k6qA1 LYS 5 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2k6qA1 LYS 5 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2k6qA1 LYS 5 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2k6qA1 THR 6 H -0.03 0.10 0.24 -0.55 8.28 8.04 2k6qA1 THR 6 HA 0.07 0.30 0.93 -0.75 4.39 4.94 2k6qA1 THR 6 HB -0.02 0.18 0.04 -0.04 4.32 4.48 2k6qA1 THR 6 HG23 -0.05 -0.01 0.11 -0.04 1.22 1.23 2k6qA1 PHE 7 H 0.42 0.27 0.12 -0.55 8.34 8.59 2k6qA1 PHE 7 HA -0.01 0.00 0.27 -0.75 4.62 4.13 2k6qA1 PHE 7 HB2 0.01 -0.02 0.08 -0.04 3.15 3.17 2k6qA1 PHE 7 HB3 0.05 0.09 -0.07 -0.04 3.06 3.09 2k6qA1 PHE 7 HD2 -0.01 -0.02 0.01 -0.04 7.28 7.22 2k6qA1 PHE 7 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 2k6qA1 PHE 7 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 2k6qA1 LYS 8 H -0.02 -0.10 -0.70 -0.55 8.42 7.05 2k6qA1 LYS 8 HA -0.18 0.17 0.51 -0.75 4.32 4.06 2k6qA1 LYS 8 HB2 -0.53 0.04 0.01 -0.04 1.87 1.36 2k6qA1 LYS 8 HB3 -0.74 -0.02 -0.02 -0.04 1.79 0.98 2k6qA1 LYS 8 HG2 -0.13 -0.25 -0.01 -0.04 1.46 1.03 2k6qA1 LYS 8 HG3 -0.16 0.06 -0.18 -0.04 1.46 1.14 2k6qA1 LYS 8 HD2 -0.11 0.04 -0.02 -0.04 1.69 1.55 2k6qA1 LYS 8 HD3 -0.23 0.05 -0.02 -0.04 1.68 1.44 2k6qA1 LYS 8 HE2 -0.15 -0.09 -0.04 -0.04 2.99 2.66 2k6qA1 LYS 8 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2k6qA1 GLN 9 H -0.05 0.00 -0.07 -0.55 8.47 7.80 2k6qA1 GLN 9 HA -0.06 0.16 0.70 -0.75 4.36 4.41 2k6qA1 GLN 9 HB2 -0.04 -0.36 0.27 -0.04 2.15 1.98 2k6qA1 GLN 9 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 2k6qA1 GLN 9 HG2 -0.09 -0.07 -0.10 -0.04 2.40 2.10 2k6qA1 GLN 9 HG3 -0.06 0.00 0.04 -0.04 2.39 2.33 2k6qA1 GLN 9 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 2k6qA1 GLN 9 HE22 -0.06 0.01 -0.00 -0.04 7.69 7.60 2k6qA1 ARG 10 H -0.04 0.17 0.10 -0.55 8.46 8.14 2k6qA1 ARG 10 HA -0.04 -0.01 0.25 -0.75 4.34 3.78 2k6qA1 ARG 10 HB2 -0.08 -0.09 -0.11 -0.04 1.90 1.59 2k6qA1 ARG 10 HB3 -0.13 -0.08 -0.17 -0.04 1.80 1.38 2k6qA1 ARG 10 HG2 -0.16 -0.00 -0.12 -0.04 1.67 1.34 2k6qA1 ARG 10 HG3 -0.11 0.04 -0.35 -0.04 1.67 1.21 2k6qA1 ARG 10 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 2k6qA1 ARG 10 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 2k6qA1 ARG 11 H -0.10 0.03 -0.19 -0.55 8.46 7.65 2k6qA1 ARG 11 HA -0.04 -0.07 0.27 -0.75 4.34 3.75 2k6qA1 ARG 11 HB2 -0.01 0.31 0.06 -0.04 1.90 2.23 2k6qA1 ARG 11 HB3 0.05 -0.00 -0.19 -0.04 1.80 1.62 2k6qA1 ARG 11 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.57 2k6qA1 ARG 11 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 2k6qA1 ARG 11 HD2 -0.21 -0.05 -0.05 -0.04 3.22 2.87 2k6qA1 ARG 11 HD3 -0.40 -0.04 0.01 -0.04 3.22 2.76 2k6qA1 SER 12 H 0.02 0.03 0.15 -0.55 8.46 8.12 2k6qA1 SER 12 HA 0.07 0.20 0.48 -0.75 4.49 4.48 2k6qA1 SER 12 HB2 0.07 -0.18 0.04 -0.04 3.95 3.83 2k6qA1 SER 12 HB3 0.04 0.11 0.15 -0.04 3.93 4.19 2k6qA1 PHE 13 H 0.23 0.27 0.26 -0.55 8.34 8.55 2k6qA1 PHE 13 HA 0.07 0.17 0.35 -0.75 4.62 4.46 2k6qA1 PHE 13 HB2 0.02 0.13 0.24 -0.04 3.15 3.50 2k6qA1 PHE 13 HB3 0.04 -0.13 0.16 -0.04 3.06 3.08 2k6qA1 PHE 13 HD2 0.05 0.08 0.04 -0.04 7.28 7.40 2k6qA1 PHE 13 HE2 0.07 0.01 -0.01 -0.04 7.38 7.41 2k6qA1 PHE 13 HZ 0.07 -0.17 0.02 -0.04 7.32 7.20 2k6qA1 GLU 14 H 0.19 0.14 -0.08 -0.55 8.60 8.30 2k6qA1 GLU 14 HA -0.01 0.09 0.35 -0.75 4.29 3.97 2k6qA1 GLU 14 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 2k6qA1 GLU 14 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 2k6qA1 GLU 14 HG2 0.07 0.05 0.05 -0.04 2.34 2.47 2k6qA1 GLU 14 HG3 0.14 -0.05 0.09 -0.04 2.34 2.47 2k6qA1 GLN 15 H 0.06 0.16 -0.41 -0.55 8.47 7.74 2k6qA1 GLN 15 HA 0.04 0.02 0.51 -0.75 4.36 4.17 2k6qA1 GLN 15 HB2 0.05 0.12 0.16 -0.04 2.15 2.45 2k6qA1 GLN 15 HB3 0.05 -0.01 0.01 -0.04 2.02 2.02 2k6qA1 GLN 15 HG2 0.03 0.01 0.04 -0.04 2.40 2.44 2k6qA1 GLN 15 HG3 0.03 0.01 0.04 -0.04 2.39 2.42 2k6qA1 GLN 15 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 2k6qA1 GLN 15 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 2k6qA1 ARG 16 H 0.08 0.61 -0.06 -0.55 8.46 8.54 2k6qA1 ARG 16 HA 0.18 0.01 0.44 -0.75 4.34 4.22 2k6qA1 ARG 16 HB2 0.17 0.00 -0.15 -0.04 1.90 1.88 2k6qA1 ARG 16 HB3 0.13 0.04 0.00 -0.04 1.80 1.93 2k6qA1 ARG 16 HG2 0.40 0.01 -0.08 -0.04 1.67 1.96 2k6qA1 ARG 16 HG3 0.44 -0.03 -0.03 -0.04 1.67 2.00 2k6qA1 ARG 16 HD2 -0.15 -0.03 -0.07 -0.04 3.22 2.92 2k6qA1 ARG 16 HD3 0.18 -0.04 -0.01 -0.04 3.22 3.31 2k6qA1 VAL 17 H -0.03 0.35 -0.34 -0.55 8.24 7.67 2k6qA1 VAL 17 HA -0.06 0.25 0.66 -0.75 4.13 4.22 2k6qA1 VAL 17 HB -0.11 0.02 0.14 -0.04 2.12 2.13 2k6qA1 VAL 17 HG13 -0.09 0.04 -0.02 -0.04 0.97 0.86 2k6qA1 VAL 17 HG23 -0.54 -0.03 -0.15 -0.04 0.95 0.19 2k6qA1 GLU 18 H -0.00 0.55 0.07 -0.55 8.60 8.68 2k6qA1 GLU 18 HA -0.02 0.04 0.45 -0.75 4.29 4.02 2k6qA1 GLU 18 HB2 0.01 0.13 0.20 -0.04 2.09 2.38 2k6qA1 GLU 18 HB3 0.02 0.03 0.13 -0.04 1.99 2.12 2k6qA1 GLU 18 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 2k6qA1 GLU 18 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 2k6qA1 ASP 19 H 0.05 0.50 -0.14 -0.55 8.40 8.26 2k6qA1 ASP 19 HA 0.03 -0.01 0.29 -0.75 4.63 4.19 2k6qA1 ASP 19 HB2 0.14 0.17 0.13 -0.04 2.71 3.10 2k6qA1 ASP 19 HB3 0.26 0.10 -0.10 -0.04 2.70 2.92 2k6qA1 VAL 20 H -0.07 0.25 -0.82 -0.55 8.24 7.05 2k6qA1 VAL 20 HA -0.36 -0.03 0.45 -0.75 4.13 3.44 2k6qA1 VAL 20 HB -0.16 0.30 0.14 -0.04 2.12 2.36 2k6qA1 VAL 20 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.72 2k6qA1 VAL 20 HG23 -0.88 -0.05 -0.15 -0.04 0.95 -0.17 2k6qA1 ARG 21 H -0.06 0.40 0.02 -0.55 8.46 8.26 2k6qA1 ARG 21 HA -0.04 0.02 0.35 -0.75 4.34 3.91 2k6qA1 ARG 21 HB2 -0.03 0.00 0.22 -0.04 1.90 2.06 2k6qA1 ARG 21 HB3 -0.02 0.04 0.14 -0.04 1.80 1.92 2k6qA1 ARG 21 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.46 2k6qA1 ARG 21 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 2k6qA1 ARG 21 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2k6qA1 ARG 21 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2k6qA1 LEU 22 H -0.03 0.38 -0.39 -0.55 8.37 7.78 2k6qA1 LEU 22 HA -0.01 0.02 0.37 -0.75 4.35 3.97 2k6qA1 LEU 22 HB2 -0.01 0.23 0.14 -0.04 1.64 1.96 2k6qA1 LEU 22 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 2k6qA1 LEU 22 HG 0.00 0.06 -0.00 -0.04 1.64 1.65 2k6qA1 LEU 22 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2k6qA1 LEU 22 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 2k6qA1 ILE 23 H -0.06 0.35 -0.01 -0.55 8.25 7.99 2k6qA1 ILE 23 HA 0.08 -0.11 0.44 -0.75 4.18 3.84 2k6qA1 ILE 23 HB -0.14 0.04 0.20 -0.04 1.89 1.96 2k6qA1 ILE 23 HG12 -0.15 -0.04 -0.01 -0.04 1.49 1.24 2k6qA1 ILE 23 HG13 -0.11 -0.00 0.08 -0.04 1.21 1.14 2k6qA1 ILE 23 HG23 -0.17 0.07 -0.09 -0.04 0.93 0.70 2k6qA1 ILE 23 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.66 2k6qA1 ARG 24 H -0.05 0.50 -0.55 -0.55 8.46 7.81 2k6qA1 ARG 24 HA -0.04 0.11 0.43 -0.75 4.34 4.09 2k6qA1 ARG 24 HB2 -0.04 0.03 0.13 -0.04 1.90 1.98 2k6qA1 ARG 24 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 2k6qA1 ARG 24 HG2 -0.07 0.03 -0.10 -0.04 1.67 1.49 2k6qA1 ARG 24 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 2k6qA1 ARG 24 HD2 -0.06 0.10 0.05 -0.04 3.22 3.27 2k6qA1 ARG 24 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.16 2k6qA1 GLU 25 H -0.02 0.53 0.01 -0.55 8.60 8.58 2k6qA1 GLU 25 HA -0.02 0.11 0.76 -0.75 4.29 4.39 2k6qA1 GLU 25 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 2k6qA1 GLU 25 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2k6qA1 GLU 25 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.33 2k6qA1 GLU 25 HG3 -0.01 0.24 0.02 -0.04 2.34 2.55 2k6qA1 GLN 26 H 0.01 0.14 -0.37 -0.55 8.47 7.71 2k6qA1 GLN 26 HA -0.08 0.15 0.99 -0.75 4.36 4.67 2k6qA1 GLN 26 HB2 0.17 -0.01 0.01 -0.04 2.15 2.28 2k6qA1 GLN 26 HB3 0.02 -0.08 -0.05 -0.04 2.02 1.86 2k6qA1 GLN 26 HG2 -0.02 0.04 -0.10 -0.04 2.40 2.28 2k6qA1 GLN 26 HG3 0.02 0.07 -0.10 -0.04 2.39 2.34 2k6qA1 GLN 26 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2k6qA1 GLN 26 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.59 2k6qA1 HIS 27 H 0.14 0.30 0.12 -0.55 8.41 8.43 2k6qA1 HIS 27 HA -0.05 0.14 0.96 -0.75 4.63 4.92 2k6qA1 HIS 27 HB2 -0.06 0.03 0.21 -0.04 3.26 3.41 2k6qA1 HIS 27 HB3 -0.05 -0.08 0.01 -0.04 3.20 3.03 2k6qA1 HIS 27 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.79 2k6qA1 HIS 27 HE1 -0.03 -0.01 -0.08 -0.04 7.75 7.58 2k6qA1 PRO 28 HA -0.04 0.20 0.65 -0.51 4.44 4.74 2k6qA1 PRO 28 HB2 -0.03 -0.06 0.00 -0.04 2.28 2.15 2k6qA1 PRO 28 HB3 -0.03 0.22 0.13 -0.04 2.02 2.30 2k6qA1 PRO 28 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.90 2k6qA1 PRO 28 HG3 -0.04 0.09 -0.07 -0.04 2.03 1.97 2k6qA1 PRO 28 HD2 -0.07 -0.01 0.12 -0.04 3.68 3.69 2k6qA1 PRO 28 HD3 -0.07 0.26 -0.76 -0.04 3.65 3.04 2k6qA1 THR 29 H -0.03 0.15 -0.11 -0.55 8.28 7.74 2k6qA1 THR 29 HA -0.04 0.17 0.64 -0.75 4.39 4.41 2k6qA1 THR 29 HB -0.04 -0.03 0.14 -0.04 4.32 4.35 2k6qA1 THR 29 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 2k6qA1 LYS 30 H -0.05 0.46 -0.90 -0.55 8.42 7.38 2k6qA1 LYS 30 HA -0.05 0.12 0.85 -0.75 4.32 4.49 2k6qA1 LYS 30 HB2 0.04 0.13 -0.09 -0.04 1.87 1.91 2k6qA1 LYS 30 HB3 -0.03 -0.08 -0.13 -0.04 1.79 1.50 2k6qA1 LYS 30 HG2 0.00 0.05 -0.71 -0.04 1.46 0.76 2k6qA1 LYS 30 HG3 0.12 -0.03 -0.21 -0.04 1.46 1.31 2k6qA1 LYS 30 HD2 -0.01 -0.07 -0.59 -0.04 1.69 0.98 2k6qA1 LYS 30 HD3 -0.03 -0.09 -0.34 -0.04 1.68 1.18 2k6qA1 LYS 30 HE2 0.08 -0.01 -0.13 -0.04 2.99 2.89 2k6qA1 LYS 30 HE3 0.01 0.08 -0.16 -0.04 2.99 2.88 2k6qA1 ILE 31 H -0.07 0.62 0.16 -0.55 8.25 8.40 2k6qA1 ILE 31 HA -0.40 0.30 0.88 -0.75 4.18 4.20 2k6qA1 ILE 31 HB -0.07 -0.15 -0.03 -0.04 1.89 1.60 2k6qA1 ILE 31 HG12 -0.12 -0.05 -0.31 -0.04 1.49 0.97 2k6qA1 ILE 31 HG13 -0.07 -0.17 -0.42 -0.04 1.21 0.50 2k6qA1 ILE 31 HG23 -0.28 0.04 -0.07 -0.04 0.93 0.58 2k6qA1 ILE 31 HD13 -0.36 0.06 -0.05 -0.04 0.88 0.50 2k6qA1 PRO 32 HA 0.02 0.11 0.65 -0.51 4.44 4.71 2k6qA1 PRO 32 HB2 -0.55 -0.03 0.10 -0.04 2.28 1.76 2k6qA1 PRO 32 HB3 -0.34 0.00 0.12 -0.04 2.02 1.76 2k6qA1 PRO 32 HG2 -0.02 0.30 0.23 -0.04 2.03 2.51 2k6qA1 PRO 32 HG3 -0.22 0.08 0.13 -0.04 2.03 1.98 2k6qA1 PRO 32 HD2 -0.69 0.01 0.25 -0.04 3.68 3.21 2k6qA1 PRO 32 HD3 -0.31 0.44 0.34 -0.04 3.65 4.09 2k6qA1 VAL 33 H 0.33 0.32 0.38 -0.55 8.24 8.72 2k6qA1 VAL 33 HA 0.19 -0.02 0.80 -0.75 4.13 4.35 2k6qA1 VAL 33 HB 0.06 -0.10 -0.04 -0.04 2.12 2.00 2k6qA1 VAL 33 HG13 0.12 0.10 -0.36 -0.04 0.97 0.79 2k6qA1 VAL 33 HG23 0.10 -0.03 -0.08 -0.04 0.95 0.91 2k6qA1 ILE 34 H -0.10 0.30 -0.04 -0.55 8.25 7.86 2k6qA1 ILE 34 HA -0.03 0.35 1.10 -0.75 4.18 4.85 2k6qA1 ILE 34 HB -0.34 0.16 0.28 -0.04 1.89 1.95 2k6qA1 ILE 34 HG12 -1.68 -0.08 -0.38 -0.04 1.49 -0.69 2k6qA1 ILE 34 HG13 -1.08 -0.02 -0.11 -0.04 1.21 -0.05 2k6qA1 ILE 34 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2k6qA1 ILE 34 HD13 -0.34 0.03 -0.06 -0.04 0.88 0.47 2k6qA1 ILE 35 H 0.10 0.48 0.15 -0.55 8.25 8.43 2k6qA1 ILE 35 HA -0.04 0.31 0.98 -0.75 4.18 4.67 2k6qA1 ILE 35 HB -0.54 0.08 0.07 -0.04 1.89 1.45 2k6qA1 ILE 35 HG12 -0.16 -0.05 -0.16 -0.04 1.49 1.08 2k6qA1 ILE 35 HG13 -0.19 -0.10 -0.28 -0.04 1.21 0.61 2k6qA1 ILE 35 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2k6qA1 ILE 35 HD13 -0.97 0.01 -0.13 -0.04 0.88 -0.25 2k6qA1 GLU 36 H -0.05 0.55 0.45 -0.55 8.60 9.01 2k6qA1 GLU 36 HA 0.00 0.18 0.83 -0.75 4.29 4.55 2k6qA1 GLU 36 HB2 -0.52 -0.02 -0.05 -0.04 2.09 1.46 2k6qA1 GLU 36 HB3 -0.46 0.06 0.05 -0.04 1.99 1.60 2k6qA1 GLU 36 HG2 -0.54 0.10 -0.39 -0.04 2.34 1.46 2k6qA1 GLU 36 HG3 -2.57 -0.08 -0.06 -0.04 2.34 -0.40 2k6qA1 ARG 37 H -0.18 0.14 0.17 -0.55 8.46 8.03 2k6qA1 ARG 37 HA -1.22 0.15 0.60 -0.75 4.34 3.13 2k6qA1 ARG 37 HB2 -0.21 0.07 0.08 -0.04 1.90 1.80 2k6qA1 ARG 37 HB3 -0.17 0.02 0.08 -0.04 1.80 1.69 2k6qA1 ARG 37 HG2 -0.09 -0.12 0.14 -0.04 1.67 1.55 2k6qA1 ARG 37 HG3 -0.06 0.03 -0.10 -0.04 1.67 1.49 2k6qA1 ARG 37 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2k6qA1 ARG 37 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 2k6qA1 TYR 38 H -0.24 0.34 0.26 -0.55 8.29 8.10 2k6qA1 TYR 38 HA -0.21 0.02 0.37 -0.75 4.56 3.99 2k6qA1 TYR 38 HB2 -0.31 0.03 -0.03 -0.04 3.06 2.71 2k6qA1 TYR 38 HB3 -0.26 -0.07 0.09 -0.04 2.98 2.70 2k6qA1 TYR 38 HD2 -0.39 -0.13 -0.55 -0.04 7.15 6.04 2k6qA1 TYR 38 HE2 -0.31 0.02 -0.15 -0.04 6.85 6.38 2k6qA1 LYS 39 H -0.62 0.12 0.13 -0.55 8.42 7.49 2k6qA1 LYS 39 HA -0.17 0.04 0.42 -0.75 4.32 3.85 2k6qA1 LYS 39 HB2 -0.49 0.03 0.20 -0.04 1.87 1.58 2k6qA1 LYS 39 HB3 -0.19 -0.00 0.11 -0.04 1.79 1.66 2k6qA1 LYS 39 HG2 -0.13 0.03 0.08 -0.04 1.46 1.40 2k6qA1 LYS 39 HG3 -0.27 -0.05 0.12 -0.04 1.46 1.23 2k6qA1 LYS 39 HD2 -0.08 0.06 -0.00 -0.04 1.69 1.62 2k6qA1 LYS 39 HD3 -0.08 -0.08 -0.03 -0.04 1.68 1.45 2k6qA1 LYS 39 HE2 -0.09 0.05 0.02 -0.04 2.99 2.93 2k6qA1 LYS 39 HE3 -0.18 -0.01 0.05 -0.04 2.99 2.80 2k6qA1 GLY 40 H -0.00 0.14 0.37 -0.55 8.43 8.39 2k6qA1 GLY 40 HA2 0.05 -0.00 0.27 -0.51 4.01 3.82 2k6qA1 GLY 40 HA3 0.17 0.18 0.82 -0.51 4.01 4.67 2k6qA1 GLU 41 H 0.11 0.47 0.21 -0.55 8.60 8.85 2k6qA1 GLU 41 HA -0.00 0.00 0.70 -0.75 4.29 4.24 2k6qA1 GLU 41 HB2 0.08 0.08 0.19 -0.04 2.09 2.39 2k6qA1 GLU 41 HB3 -0.04 0.05 0.15 -0.04 1.99 2.11 2k6qA1 GLU 41 HG2 -0.10 0.08 0.25 -0.04 2.34 2.52 2k6qA1 GLU 41 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2k6qA1 LYS 42 H -0.01 0.06 0.25 -0.55 8.42 8.17 2k6qA1 LYS 42 HA 0.02 0.25 0.86 -0.75 4.32 4.70 2k6qA1 LYS 42 HB2 0.02 0.02 0.09 -0.04 1.87 1.95 2k6qA1 LYS 42 HB3 0.02 0.02 -0.10 -0.04 1.79 1.69 2k6qA1 LYS 42 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2k6qA1 LYS 42 HG3 -0.00 -0.06 0.10 -0.04 1.46 1.45 2k6qA1 LYS 42 HD2 0.00 -0.03 -0.45 -0.04 1.69 1.17 2k6qA1 LYS 42 HD3 0.01 0.04 -0.22 -0.04 1.68 1.47 2k6qA1 LYS 42 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2k6qA1 LYS 42 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2k6qA1 GLN 43 H 0.00 -0.16 0.10 -0.55 8.47 7.87 2k6qA1 GLN 43 HA 0.02 0.15 0.53 -0.75 4.36 4.31 2k6qA1 GLN 43 HB2 0.01 -0.24 0.28 -0.04 2.15 2.17 2k6qA1 GLN 43 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 2k6qA1 GLN 43 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 2k6qA1 GLN 43 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 2k6qA1 GLN 43 HE21 -0.07 -0.04 0.06 -0.04 6.97 6.88 2k6qA1 GLN 43 HE22 -0.05 0.05 -0.07 -0.04 7.69 7.57 2k6qA1 LEU 44 H 0.08 -0.15 0.09 -0.55 8.37 7.84 2k6qA1 LEU 44 HA 0.09 0.11 0.34 -0.75 4.35 4.13 2k6qA1 LEU 44 HB2 0.28 -0.13 0.04 -0.04 1.64 1.78 2k6qA1 LEU 44 HB3 0.32 0.15 -0.06 -0.04 1.64 2.02 2k6qA1 LEU 44 HG 0.17 -0.21 -0.05 -0.04 1.64 1.51 2k6qA1 LEU 44 HD13 0.45 -0.04 -0.16 -0.04 0.93 1.14 2k6qA1 LEU 44 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 2k6qA1 PRO 45 HA 0.07 0.15 0.44 -0.51 4.44 4.59 2k6qA1 PRO 45 HB2 0.03 0.09 -0.06 -0.04 2.28 2.30 2k6qA1 PRO 45 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2k6qA1 PRO 45 HG2 -0.03 0.07 -0.04 -0.04 2.03 2.00 2k6qA1 PRO 45 HG3 -0.00 0.08 0.04 -0.04 2.03 2.10 2k6qA1 PRO 45 HD2 0.02 -0.01 0.10 -0.04 3.68 3.75 2k6qA1 PRO 45 HD3 0.03 0.11 0.16 -0.04 3.65 3.91 2k6qA1 VAL 46 H 0.07 0.13 0.08 -0.55 8.24 7.97 2k6qA1 VAL 46 HA 0.21 -0.03 0.51 -0.75 4.13 4.06 2k6qA1 VAL 46 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 2k6qA1 VAL 46 HG13 0.05 -0.00 0.10 -0.04 0.97 1.08 2k6qA1 VAL 46 HG23 0.10 0.00 -0.05 -0.04 0.95 0.95 2k6qA1 LEU 47 H 0.32 0.03 0.12 -0.55 8.37 8.28 2k6qA1 LEU 47 HA -0.04 0.01 0.20 -0.75 4.35 3.76 2k6qA1 LEU 47 HB2 0.20 -0.09 0.07 -0.04 1.64 1.78 2k6qA1 LEU 47 HB3 0.23 0.30 -0.04 -0.04 1.64 2.10 2k6qA1 LEU 47 HG 0.06 0.04 -0.02 -0.04 1.64 1.68 2k6qA1 LEU 47 HD13 0.17 -0.05 0.04 -0.04 0.93 1.05 2k6qA1 LEU 47 HD23 -0.82 -0.02 -0.08 -0.04 0.89 -0.07 2k6qA1 ASP 48 H 0.03 0.06 0.10 -0.55 8.40 8.04 2k6qA1 ASP 48 HA 0.01 0.14 0.43 -0.75 4.63 4.46 2k6qA1 ASP 48 HB2 -0.01 0.08 0.13 -0.04 2.71 2.87 2k6qA1 ASP 48 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.63 2k6qA1 LYS 49 H 0.02 0.08 -0.05 -0.55 8.42 7.92 2k6qA1 LYS 49 HA -0.05 0.21 0.81 -0.75 4.32 4.53 2k6qA1 LYS 49 HB2 -0.59 0.03 -0.02 -0.04 1.87 1.25 2k6qA1 LYS 49 HB3 -0.29 -0.09 0.14 -0.04 1.79 1.51 2k6qA1 LYS 49 HG2 -0.16 -0.00 -0.03 -0.04 1.46 1.23 2k6qA1 LYS 49 HG3 -0.09 0.26 -0.31 -0.04 1.46 1.27 2k6qA1 LYS 49 HD2 -0.08 0.05 -0.21 -0.04 1.69 1.40 2k6qA1 LYS 49 HD3 -0.17 -0.08 -0.11 -0.04 1.68 1.28 2k6qA1 LYS 49 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.74 2k6qA1 LYS 49 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.79 2k6qA1 THR 50 H -0.04 0.05 0.18 -0.55 8.28 7.91 2k6qA1 THR 50 HA 0.29 0.36 0.92 -0.75 4.39 5.21 2k6qA1 THR 50 HB 0.12 -0.02 0.05 -0.04 4.32 4.43 2k6qA1 THR 50 HG23 0.13 0.05 0.01 -0.04 1.22 1.36 2k6qA1 LYS 51 H -0.10 -0.03 0.16 -0.55 8.42 7.90 2k6qA1 LYS 51 HA 0.23 0.33 0.96 -0.75 4.32 5.08 2k6qA1 LYS 51 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2k6qA1 LYS 51 HB3 0.15 0.05 0.04 -0.04 1.79 1.99 2k6qA1 LYS 51 HG2 0.18 0.09 -0.08 -0.04 1.46 1.60 2k6qA1 LYS 51 HG3 0.09 -0.10 0.01 -0.04 1.46 1.42 2k6qA1 LYS 51 HD2 0.25 0.04 -0.03 -0.04 1.69 1.91 2k6qA1 LYS 51 HD3 0.29 0.01 -0.04 -0.04 1.68 1.90 2k6qA1 LYS 51 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 2k6qA1 LYS 51 HE3 0.09 0.03 -0.01 -0.04 2.99 3.06 2k6qA1 PHE 52 H 0.34 0.39 0.27 -0.55 8.34 8.79 2k6qA1 PHE 52 HA -0.01 0.14 0.80 -0.75 4.62 4.80 2k6qA1 PHE 52 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 2k6qA1 PHE 52 HB3 0.01 0.01 -0.13 -0.04 3.06 2.90 2k6qA1 PHE 52 HD2 0.00 0.05 -0.30 -0.04 7.28 6.99 2k6qA1 PHE 52 HE2 -0.03 0.08 -0.13 -0.04 7.38 7.25 2k6qA1 PHE 52 HZ -0.04 0.05 -0.03 -0.04 7.32 7.25 2k6qA1 LEU 53 H 0.01 0.18 0.04 -0.55 8.37 8.06 2k6qA1 LEU 53 HA -0.01 0.21 0.75 -0.75 4.35 4.54 2k6qA1 LEU 53 HB2 -0.10 -0.03 0.13 -0.04 1.64 1.61 2k6qA1 LEU 53 HB3 -0.10 0.05 -0.06 -0.04 1.64 1.49 2k6qA1 LEU 53 HG -0.25 -0.02 -0.08 -0.04 1.64 1.25 2k6qA1 LEU 53 HD13 -0.84 0.02 -0.05 -0.04 0.93 0.02 2k6qA1 LEU 53 HD23 -0.11 -0.01 -0.37 -0.04 0.89 0.36 2k6qA1 VAL 54 H 0.02 0.58 0.18 -0.55 8.24 8.47 2k6qA1 VAL 54 HA 0.04 0.15 0.70 -0.75 4.13 4.27 2k6qA1 VAL 54 HB 0.02 -0.01 0.00 -0.04 2.12 2.09 2k6qA1 VAL 54 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 2k6qA1 VAL 54 HG23 0.07 0.02 -0.15 -0.04 0.95 0.85 2k6qA1 PRO 55 HA -0.04 0.25 0.59 -0.51 4.44 4.72 2k6qA1 PRO 55 HB2 0.01 -0.07 -0.05 -0.04 2.28 2.12 2k6qA1 PRO 55 HB3 -0.13 0.13 0.05 -0.04 2.02 2.04 2k6qA1 PRO 55 HG2 0.16 -0.08 0.05 -0.04 2.03 2.12 2k6qA1 PRO 55 HG3 0.07 0.12 0.05 -0.04 2.03 2.23 2k6qA1 PRO 55 HD2 0.06 -0.02 0.16 -0.04 3.68 3.85 2k6qA1 PRO 55 HD3 0.05 0.27 0.24 -0.04 3.65 4.16 2k6qA1 ASP 56 H -0.04 0.50 0.15 -0.55 8.40 8.46 2k6qA1 ASP 56 HA 0.03 0.01 0.52 -0.75 4.63 4.43 2k6qA1 ASP 56 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.73 2k6qA1 ASP 56 HB3 -0.04 0.09 -0.13 -0.04 2.70 2.57 2k6qA1 HIS 57 H 0.24 0.21 -0.72 -0.55 8.41 7.60 2k6qA1 HIS 57 HA 0.01 0.16 0.58 -0.75 4.63 4.63 2k6qA1 HIS 57 HB2 0.00 0.03 0.15 -0.04 3.26 3.40 2k6qA1 HIS 57 HB3 0.00 0.04 -0.31 -0.04 3.20 2.89 2k6qA1 HIS 57 HD2 0.00 0.02 -0.00 -0.04 6.97 6.95 2k6qA1 HIS 57 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2k6qA1 VAL 58 H 0.12 0.16 0.11 -0.55 8.24 8.08 2k6qA1 VAL 58 HA -0.07 0.26 0.81 -0.75 4.13 4.38 2k6qA1 VAL 58 HB 0.02 -0.14 0.23 -0.04 2.12 2.19 2k6qA1 VAL 58 HG13 -0.02 0.11 -0.21 -0.04 0.97 0.81 2k6qA1 VAL 58 HG23 0.11 0.03 -0.04 -0.04 0.95 1.00 2k6qA1 ASN 59 H 0.01 0.19 0.23 -0.55 8.53 8.42 2k6qA1 ASN 59 HA 0.03 0.14 1.11 -0.75 4.76 5.29 2k6qA1 ASN 59 HB2 0.02 -0.16 0.00 -0.04 2.88 2.71 2k6qA1 ASN 59 HB3 0.02 0.15 -0.06 -0.04 2.79 2.86 2k6qA1 ASN 59 HD21 0.02 -0.36 0.12 -0.04 7.03 6.76 2k6qA1 ASN 59 HD22 0.01 0.15 0.08 -0.04 7.74 7.94 2k6qA1 MET 60 H 0.04 0.50 0.25 -0.55 8.47 8.72 2k6qA1 MET 60 HA 0.05 0.04 0.32 -0.75 4.52 4.18 2k6qA1 MET 60 HB2 0.05 0.05 0.05 -0.04 2.15 2.27 2k6qA1 MET 60 HB3 0.05 0.07 0.07 -0.04 2.03 2.19 2k6qA1 MET 60 HG2 0.05 0.06 0.03 -0.04 2.63 2.74 2k6qA1 MET 60 HG3 0.04 -0.18 0.00 -0.04 2.56 2.38 2k6qA1 MET 60 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 2k6qA1 SER 61 H 0.03 0.03 -0.59 -0.55 8.46 7.39 2k6qA1 SER 61 HA 0.04 0.09 0.36 -0.75 4.49 4.23 2k6qA1 SER 61 HB2 0.03 0.09 0.09 -0.04 3.95 4.12 2k6qA1 SER 61 HB3 0.03 -0.05 0.08 -0.04 3.93 3.94 2k6qA1 GLU 62 H 0.03 0.29 -0.00 -0.55 8.60 8.37 2k6qA1 GLU 62 HA 0.03 0.04 0.35 -0.75 4.29 3.96 2k6qA1 GLU 62 HB2 0.04 0.13 0.21 -0.04 2.09 2.43 2k6qA1 GLU 62 HB3 0.05 0.06 -0.03 -0.04 1.99 2.02 2k6qA1 GLU 62 HG2 0.02 -0.07 0.14 -0.04 2.34 2.38 2k6qA1 GLU 62 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 2k6qA1 LEU 63 H 0.04 0.19 -0.23 -0.55 8.37 7.82 2k6qA1 LEU 63 HA 0.04 0.03 0.28 -0.75 4.35 3.94 2k6qA1 LEU 63 HB2 0.03 -0.02 0.04 -0.04 1.64 1.66 2k6qA1 LEU 63 HB3 0.04 0.24 0.10 -0.04 1.64 1.97 2k6qA1 LEU 63 HG 0.01 -0.00 -0.34 -0.04 1.64 1.27 2k6qA1 LEU 63 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.74 2k6qA1 LEU 63 HD23 0.01 0.00 -0.10 -0.04 0.89 0.75 2k6qA1 ILE 64 H 0.06 0.47 -0.50 -0.55 8.25 7.74 2k6qA1 ILE 64 HA 0.22 -0.04 0.47 -0.75 4.18 4.07 2k6qA1 ILE 64 HB 0.08 0.10 0.25 -0.04 1.89 2.28 2k6qA1 ILE 64 HG12 0.05 0.18 0.25 -0.04 1.49 1.94 2k6qA1 ILE 64 HG13 0.04 -0.06 0.06 -0.04 1.21 1.21 2k6qA1 ILE 64 HG23 0.11 -0.04 -0.02 -0.04 0.93 0.94 2k6qA1 ILE 64 HD13 0.05 -0.07 -0.08 -0.04 0.88 0.74 2k6qA1 LYS 65 H 0.07 0.35 0.13 -0.55 8.42 8.41 2k6qA1 LYS 65 HA 0.05 -0.01 0.35 -0.75 4.32 3.95 2k6qA1 LYS 65 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2k6qA1 LYS 65 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 2k6qA1 LYS 65 HG2 0.04 0.01 0.04 -0.04 1.46 1.50 2k6qA1 LYS 65 HG3 0.05 0.02 0.04 -0.04 1.46 1.53 2k6qA1 LYS 65 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 2k6qA1 LYS 65 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 2k6qA1 LYS 65 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 2k6qA1 LYS 65 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2k6qA1 ILE 66 H 0.03 0.42 -0.86 -0.55 8.25 7.30 2k6qA1 ILE 66 HA 0.00 0.06 0.52 -0.75 4.18 4.01 2k6qA1 ILE 66 HB 0.03 0.14 0.08 -0.04 1.89 2.10 2k6qA1 ILE 66 HG12 0.03 0.07 -0.21 -0.04 1.49 1.34 2k6qA1 ILE 66 HG13 0.04 -0.14 -0.36 -0.04 1.21 0.71 2k6qA1 ILE 66 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 2k6qA1 ILE 66 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 2k6qA1 ILE 67 H -0.01 0.66 0.18 -0.55 8.25 8.53 2k6qA1 ILE 67 HA -0.16 -0.00 0.40 -0.75 4.18 3.67 2k6qA1 ILE 67 HB 0.08 0.09 0.26 -0.04 1.89 2.28 2k6qA1 ILE 67 HG12 -0.09 0.29 0.08 -0.04 1.49 1.73 2k6qA1 ILE 67 HG13 -0.04 -0.11 -0.05 -0.04 1.21 0.97 2k6qA1 ILE 67 HG23 -0.72 -0.03 -0.17 -0.04 0.93 -0.03 2k6qA1 ILE 67 HD13 -0.51 -0.02 -0.04 -0.04 0.88 0.27 2k6qA1 ARG 68 H -0.25 0.58 -0.07 -0.55 8.46 8.17 2k6qA1 ARG 68 HA -0.62 -0.05 0.22 -0.75 4.34 3.14 2k6qA1 ARG 68 HB2 -0.09 0.13 -0.03 -0.04 1.90 1.86 2k6qA1 ARG 68 HB3 -0.13 -0.00 -0.05 -0.04 1.80 1.58 2k6qA1 ARG 68 HG2 -0.07 -0.10 -0.03 -0.04 1.67 1.43 2k6qA1 ARG 68 HG3 0.05 0.08 -0.12 -0.04 1.67 1.65 2k6qA1 ARG 68 HD2 0.19 -0.05 -0.12 -0.04 3.22 3.20 2k6qA1 ARG 68 HD3 0.04 0.02 -0.06 -0.04 3.22 3.18 2k6qA1 ARG 69 H -0.10 0.32 -0.49 -0.55 8.46 7.63 2k6qA1 ARG 69 HA -0.07 -0.00 0.34 -0.75 4.34 3.85 2k6qA1 ARG 69 HB2 -0.04 0.29 0.18 -0.04 1.90 2.29 2k6qA1 ARG 69 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 2k6qA1 ARG 69 HG2 -0.03 0.32 0.18 -0.04 1.67 2.10 2k6qA1 ARG 69 HG3 -0.02 -0.08 0.06 -0.04 1.67 1.60 2k6qA1 ARG 69 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 2k6qA1 ARG 69 HD3 -0.03 -0.00 0.06 -0.04 3.22 3.20 2k6qA1 ARG 70 H -0.11 0.43 -0.12 -0.55 8.46 8.11 2k6qA1 ARG 70 HA -0.04 0.03 0.44 -0.75 4.34 4.01 2k6qA1 ARG 70 HB2 -0.09 0.16 0.27 -0.04 1.90 2.21 2k6qA1 ARG 70 HB3 -0.02 -0.16 0.02 -0.04 1.80 1.59 2k6qA1 ARG 70 HG2 0.18 -0.10 0.03 -0.04 1.67 1.74 2k6qA1 ARG 70 HG3 0.02 0.00 0.04 -0.04 1.67 1.70 2k6qA1 ARG 70 HD2 0.03 0.09 -0.02 -0.04 3.22 3.28 2k6qA1 ARG 70 HD3 0.27 -0.09 -0.09 -0.04 3.22 3.27 2k6qA1 LEU 71 H -0.27 0.50 -0.03 -0.55 8.37 8.02 2k6qA1 LEU 71 HA -0.15 0.04 0.31 -0.75 4.35 3.80 2k6qA1 LEU 71 HB2 -0.43 0.01 -0.04 -0.04 1.64 1.13 2k6qA1 LEU 71 HB3 -0.22 -0.04 -0.04 -0.04 1.64 1.30 2k6qA1 LEU 71 HG -0.47 -0.02 -0.10 -0.04 1.64 1.02 2k6qA1 LEU 71 HD13 -0.77 -0.04 -0.17 -0.04 0.93 -0.09 2k6qA1 LEU 71 HD23 -0.28 -0.00 -0.17 -0.04 0.89 0.40 2k6qA1 GLN 72 H -0.14 0.27 -0.77 -0.55 8.47 7.29 2k6qA1 GLN 72 HA -0.08 -0.00 0.29 -0.75 4.36 3.82 2k6qA1 GLN 72 HB2 -0.04 -0.13 0.15 -0.04 2.15 2.09 2k6qA1 GLN 72 HB3 -0.05 0.17 0.05 -0.04 2.02 2.15 2k6qA1 GLN 72 HG2 -0.06 0.12 -0.60 -0.04 2.40 1.82 2k6qA1 GLN 72 HG3 -0.05 0.07 0.02 -0.04 2.39 2.39 2k6qA1 GLN 72 HE21 -0.03 0.06 -0.04 -0.04 6.97 6.92 2k6qA1 GLN 72 HE22 -0.02 -0.09 -0.00 -0.04 7.69 7.54 2k6qA1 LEU 73 H -0.12 0.07 -0.24 -0.55 8.37 7.54 2k6qA1 LEU 73 HA -0.05 0.17 0.65 -0.75 4.35 4.37 2k6qA1 LEU 73 HB2 -0.08 0.01 -0.10 -0.04 1.64 1.43 2k6qA1 LEU 73 HB3 -0.04 -0.14 0.04 -0.04 1.64 1.47 2k6qA1 LEU 73 HG -0.16 -0.02 -0.35 -0.04 1.64 1.07 2k6qA1 LEU 73 HD13 -0.13 -0.03 -0.20 -0.04 0.93 0.53 2k6qA1 LEU 73 HD23 -0.04 0.05 -0.07 -0.04 0.89 0.79 2k6qA1 ASN 74 H -0.02 0.03 0.15 -0.55 8.53 8.15 2k6qA1 ASN 74 HA -0.02 0.26 0.65 -0.75 4.76 4.90 2k6qA1 ASN 74 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 2k6qA1 ASN 74 HB3 -0.01 -0.15 0.16 -0.04 2.79 2.75 2k6qA1 ASN 74 HD21 -0.01 -0.09 0.09 -0.04 7.03 6.97 2k6qA1 ASN 74 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 2k6qA1 ALA 75 H -0.01 0.17 0.15 -0.55 8.40 8.16 2k6qA1 ALA 75 HA -0.01 0.17 0.43 -0.75 4.34 4.18 2k6qA1 ALA 75 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 2k6qA1 ASN 76 H -0.01 -0.14 -0.46 -0.55 8.53 7.38 2k6qA1 ASN 76 HA -0.00 0.19 0.66 -0.75 4.76 4.86 2k6qA1 ASN 76 HB2 -0.00 -0.05 -0.00 -0.04 2.88 2.79 2k6qA1 ASN 76 HB3 0.00 0.03 0.01 -0.04 2.79 2.79 2k6qA1 ASN 76 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2k6qA1 ASN 76 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 2k6qA1 GLN 77 H -0.01 -0.09 -0.19 -0.55 8.47 7.63 2k6qA1 GLN 77 HA 0.00 0.05 0.41 -0.75 4.36 4.06 2k6qA1 GLN 77 HB2 -0.01 -0.23 0.15 -0.04 2.15 2.02 2k6qA1 GLN 77 HB3 -0.01 0.05 -0.13 -0.04 2.02 1.90 2k6qA1 GLN 77 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2k6qA1 GLN 77 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 2k6qA1 GLN 77 HE21 0.02 0.01 0.08 -0.04 6.97 7.04 2k6qA1 GLN 77 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2k6qA1 ALA 78 H 0.01 0.13 0.16 -0.55 8.40 8.15 2k6qA1 ALA 78 HA -0.10 0.22 0.89 -0.75 4.34 4.59 2k6qA1 ALA 78 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2k6qA1 PHE 79 H -0.24 0.30 0.10 -0.55 8.34 7.94 2k6qA1 PHE 79 HA -0.07 0.20 0.83 -0.75 4.62 4.82 2k6qA1 PHE 79 HB2 -0.08 0.05 -0.16 -0.04 3.15 2.91 2k6qA1 PHE 79 HB3 -0.16 0.05 -0.08 -0.04 3.06 2.83 2k6qA1 PHE 79 HD2 -0.06 0.03 -0.12 -0.04 7.28 7.08 2k6qA1 PHE 79 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.16 2k6qA1 PHE 79 HZ -0.08 0.02 -0.04 -0.04 7.32 7.18 2k6qA1 PHE 80 H -0.13 0.58 0.22 -0.55 8.34 8.47 2k6qA1 PHE 80 HA -0.63 0.13 0.79 -0.75 4.62 4.16 2k6qA1 PHE 80 HB2 -0.10 0.02 -0.16 -0.04 3.15 2.87 2k6qA1 PHE 80 HB3 -0.11 -0.01 -0.15 -0.04 3.06 2.75 2k6qA1 PHE 80 HD2 -0.09 -0.06 -0.17 -0.04 7.28 6.91 2k6qA1 PHE 80 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.27 2k6qA1 PHE 80 HZ -0.02 0.04 -0.04 -0.04 7.32 7.26 2k6qA1 LEU 81 H -0.43 0.18 0.06 -0.55 8.37 7.62 2k6qA1 LEU 81 HA 0.05 0.08 0.64 -0.75 4.35 4.37 2k6qA1 LEU 81 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.55 2k6qA1 LEU 81 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 2k6qA1 LEU 81 HG 0.24 -0.01 -0.13 -0.04 1.64 1.70 2k6qA1 LEU 81 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 2k6qA1 LEU 81 HD23 0.07 0.00 -0.44 -0.04 0.89 0.48 2k6qA1 LEU 82 H 0.06 0.71 0.17 -0.55 8.37 8.76 2k6qA1 LEU 82 HA 0.02 0.09 0.41 -0.75 4.35 4.11 2k6qA1 LEU 82 HB2 0.08 0.28 0.23 -0.04 1.64 2.20 2k6qA1 LEU 82 HB3 0.09 -0.12 -0.48 -0.04 1.64 1.10 2k6qA1 LEU 82 HG 0.34 0.03 -0.06 -0.04 1.64 1.91 2k6qA1 LEU 82 HD13 0.12 -0.04 -0.12 -0.04 0.93 0.85 2k6qA1 LEU 82 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.77 2k6qA1 VAL 83 H -0.12 0.73 0.19 -0.55 8.24 8.49 2k6qA1 VAL 83 HA -0.10 0.01 0.70 -0.75 4.13 3.99 2k6qA1 VAL 83 HB -0.10 0.17 0.18 -0.04 2.12 2.32 2k6qA1 VAL 83 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 2k6qA1 VAL 83 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.76 2k6qA1 ASN 84 H -0.07 0.37 0.42 -0.55 8.53 8.70 2k6qA1 ASN 84 HA 0.01 0.22 0.48 -0.75 4.76 4.72 2k6qA1 ASN 84 HB2 -0.19 0.05 -0.43 -0.04 2.88 2.27 2k6qA1 ASN 84 HB3 0.06 0.01 0.23 -0.04 2.79 3.05 2k6qA1 ASN 84 HD21 0.19 0.03 0.03 -0.04 7.03 7.24 2k6qA1 ASN 84 HD22 0.11 0.12 0.00 -0.04 7.74 7.93 2k6qA1 GLY 85 H -0.10 0.02 -0.78 -0.55 8.43 7.02 2k6qA1 GLY 85 HA2 0.10 -0.04 0.20 -0.51 4.01 3.76 2k6qA1 GLY 85 HA3 0.08 0.21 0.70 -0.51 4.01 4.49 2k6qA1 HIS 86 H -0.36 0.40 -0.43 -0.55 8.41 7.48 2k6qA1 HIS 86 HA 0.01 0.13 0.98 -0.75 4.63 5.00 2k6qA1 HIS 86 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.28 2k6qA1 HIS 86 HB3 0.00 0.02 -0.11 -0.04 3.20 3.07 2k6qA1 HIS 86 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 2k6qA1 HIS 86 HE1 0.02 -0.13 0.03 -0.04 7.75 7.63 2k6qA1 SER 87 H 0.05 0.17 0.16 -0.55 8.46 8.29 2k6qA1 SER 87 HA 0.03 0.11 0.38 -0.75 4.49 4.26 2k6qA1 SER 87 HB2 -0.08 -0.14 0.08 -0.04 3.95 3.77 2k6qA1 SER 87 HB3 -0.10 0.02 0.10 -0.04 3.93 3.91 2k6qA1 MET 88 H 0.02 0.16 0.09 -0.55 8.47 8.19 2k6qA1 MET 88 HA 0.08 0.31 0.93 -0.75 4.52 5.09 2k6qA1 MET 88 HB2 0.05 -0.06 0.07 -0.04 2.15 2.17 2k6qA1 MET 88 HB3 0.07 0.07 0.02 -0.04 2.03 2.14 2k6qA1 MET 88 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.59 2k6qA1 MET 88 HG3 0.03 0.13 0.11 -0.04 2.56 2.79 2k6qA1 MET 88 HE3 0.09 0.03 -0.01 -0.04 2.10 2.17 2k6qA1 VAL 89 H -0.01 0.17 -0.28 -0.55 8.24 7.57 2k6qA1 VAL 89 HA -0.01 0.03 0.30 -0.75 4.13 3.70 2k6qA1 VAL 89 HB -0.03 0.05 -0.03 -0.04 2.12 2.07 2k6qA1 VAL 89 HG13 -0.10 0.01 0.03 -0.04 0.97 0.87 2k6qA1 VAL 89 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.82 2k6qA1 SER 90 H 0.01 0.04 -0.80 -0.55 8.46 7.16 2k6qA1 SER 90 HA 0.01 0.20 0.99 -0.75 4.49 4.93 2k6qA1 SER 90 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2k6qA1 SER 90 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2k6qA1 VAL 91 H 0.02 0.25 0.02 -0.55 8.24 7.98 2k6qA1 VAL 91 HA 0.03 0.13 0.97 -0.75 4.13 4.51 2k6qA1 VAL 91 HB 0.04 0.05 0.03 -0.04 2.12 2.20 2k6qA1 VAL 91 HG13 0.03 0.06 0.08 -0.04 0.97 1.10 2k6qA1 VAL 91 HG23 0.03 -0.04 0.03 -0.04 0.95 0.92 2k6qA1 SER 92 H 0.02 0.26 0.02 -0.55 8.46 8.22 2k6qA1 SER 92 HA 0.02 0.23 0.91 -0.75 4.49 4.89 2k6qA1 SER 92 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 2k6qA1 SER 92 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 2k6qA1 THR 93 H 0.03 0.07 0.08 -0.55 8.28 7.91 2k6qA1 THR 93 HA 0.03 0.31 0.94 -0.75 4.39 4.91 2k6qA1 THR 93 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 2k6qA1 THR 93 HG23 0.05 0.05 -0.05 -0.04 1.22 1.22 2k6qA1 PRO 94 HA 0.04 0.08 0.79 -0.51 4.44 4.84 2k6qA1 PRO 94 HB2 0.04 -0.11 0.09 -0.04 2.28 2.25 2k6qA1 PRO 94 HB3 0.03 0.21 0.11 -0.04 2.02 2.33 2k6qA1 PRO 94 HG2 0.04 -0.01 0.13 -0.04 2.03 2.15 2k6qA1 PRO 94 HG3 0.03 0.17 0.08 -0.04 2.03 2.27 2k6qA1 PRO 94 HD2 0.04 0.09 0.26 -0.04 3.68 4.02 2k6qA1 PRO 94 HD3 0.03 0.29 0.24 -0.04 3.65 4.17 2k6qA1 ILE 95 H 0.05 0.28 0.12 -0.55 8.25 8.15 2k6qA1 ILE 95 HA 0.08 0.04 0.29 -0.75 4.18 3.83 2k6qA1 ILE 95 HB 0.05 -0.10 -0.15 -0.04 1.89 1.65 2k6qA1 ILE 95 HG12 0.05 0.09 -0.12 -0.04 1.49 1.46 2k6qA1 ILE 95 HG13 0.08 0.00 0.03 -0.04 1.21 1.28 2k6qA1 ILE 95 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2k6qA1 ILE 95 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 2k6qA1 SER 96 H 0.05 0.00 -0.65 -0.55 8.46 7.32 2k6qA1 SER 96 HA 0.00 0.17 0.38 -0.75 4.49 4.29 2k6qA1 SER 96 HB2 0.02 0.11 0.01 -0.04 3.95 4.05 2k6qA1 SER 96 HB3 0.02 -0.03 0.01 -0.04 3.93 3.90 2k6qA1 GLU 97 H 0.07 0.22 -0.08 -0.55 8.60 8.26 2k6qA1 GLU 97 HA 0.10 0.17 0.59 -0.75 4.29 4.40 2k6qA1 GLU 97 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 2k6qA1 GLU 97 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 2k6qA1 GLU 97 HG2 0.05 -0.11 -0.02 -0.04 2.34 2.23 2k6qA1 GLU 97 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 2k6qA1 VAL 98 H 0.08 0.58 -0.01 -0.55 8.24 8.35 2k6qA1 VAL 98 HA 0.08 0.08 0.22 -0.75 4.13 3.76 2k6qA1 VAL 98 HB 0.09 -0.05 -0.09 -0.04 2.12 2.03 2k6qA1 VAL 98 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 2k6qA1 VAL 98 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 2k6qA1 TYR 99 H 0.22 0.18 -0.99 -0.55 8.29 7.15 2k6qA1 TYR 99 HA 0.04 -0.03 0.51 -0.75 4.56 4.34 2k6qA1 TYR 99 HB2 0.03 -0.01 0.06 -0.04 3.06 3.09 2k6qA1 TYR 99 HB3 0.03 0.15 0.07 -0.04 2.98 3.19 2k6qA1 TYR 99 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 2k6qA1 TYR 99 HE2 -0.01 0.05 -0.12 -0.04 6.85 6.73 2k6qA1 GLU 100 H 0.31 0.36 0.02 -0.55 8.60 8.74 2k6qA1 GLU 100 HA -0.20 0.09 0.40 -0.75 4.29 3.83 2k6qA1 GLU 100 HB2 0.08 -0.03 0.13 -0.04 2.09 2.23 2k6qA1 GLU 100 HB3 0.28 0.01 0.13 -0.04 1.99 2.37 2k6qA1 GLU 100 HG2 0.16 0.21 0.21 -0.04 2.34 2.88 2k6qA1 GLU 100 HG3 0.10 0.19 0.06 -0.04 2.34 2.65 2k6qA1 SER 101 H 0.04 0.19 -0.86 -0.55 8.46 7.29 2k6qA1 SER 101 HA 0.02 0.16 0.79 -0.75 4.49 4.71 2k6qA1 SER 101 HB2 0.05 0.00 -0.21 -0.04 3.95 3.75 2k6qA1 SER 101 HB3 0.04 -0.05 0.01 -0.04 3.93 3.88 2k6qA1 GLU 102 H -0.04 0.26 -0.33 -0.55 8.60 7.95 2k6qA1 GLU 102 HA 0.05 0.14 0.90 -0.75 4.29 4.63 2k6qA1 GLU 102 HB2 0.05 0.09 0.24 -0.04 2.09 2.42 2k6qA1 GLU 102 HB3 0.08 -0.13 0.02 -0.04 1.99 1.92 2k6qA1 GLU 102 HG2 0.09 -0.02 -0.52 -0.04 2.34 1.85 2k6qA1 GLU 102 HG3 0.14 -0.12 -0.05 -0.04 2.34 2.27 2k6qA1 ARG 103 H -0.14 0.31 0.33 -0.55 8.46 8.41 2k6qA1 ARG 103 HA 0.00 -0.07 0.32 -0.75 4.34 3.83 2k6qA1 ARG 103 HB2 -0.33 -0.14 -0.14 -0.04 1.90 1.25 2k6qA1 ARG 103 HB3 -0.63 -0.08 0.04 -0.04 1.80 1.09 2k6qA1 ARG 103 HG2 -1.91 -0.11 -0.37 -0.04 1.67 -0.76 2k6qA1 ARG 103 HG3 -0.43 0.01 -0.10 -0.04 1.67 1.10 2k6qA1 ARG 103 HD2 -0.15 -0.08 -0.77 -0.04 3.22 2.18 2k6qA1 ARG 103 HD3 -0.23 -0.16 -0.14 -0.04 3.22 2.65 2k6qA1 ASP 104 H 0.14 0.04 0.19 -0.55 8.40 8.23 2k6qA1 ASP 104 HA 0.07 0.36 0.89 -0.75 4.63 5.21 2k6qA1 ASP 104 HB2 0.25 0.07 0.13 -0.04 2.71 3.12 2k6qA1 ASP 104 HB3 0.35 -0.22 0.08 -0.04 2.70 2.87 2k6qA1 GLU 105 H 0.15 0.17 0.14 -0.55 8.60 8.52 2k6qA1 GLU 105 HA 0.05 0.13 0.29 -0.75 4.29 4.01 2k6qA1 GLU 105 HB2 0.22 -0.05 0.07 -0.04 2.09 2.28 2k6qA1 GLU 105 HB3 0.09 0.05 0.03 -0.04 1.99 2.12 2k6qA1 GLU 105 HG2 0.11 -0.03 0.13 -0.04 2.34 2.50 2k6qA1 GLU 105 HG3 0.09 0.01 0.05 -0.04 2.34 2.45 2k6qA1 ASP 106 H 0.17 -0.04 -0.47 -0.55 8.40 7.51 2k6qA1 ASP 106 HA -0.39 -0.00 0.25 -0.75 4.63 3.73 2k6qA1 ASP 106 HB2 -0.01 0.11 -0.19 -0.04 2.71 2.58 2k6qA1 ASP 106 HB3 -0.89 -0.02 -0.00 -0.04 2.70 1.74 2k6qA1 GLY 107 H 0.04 0.35 -0.20 -0.55 8.43 8.07 2k6qA1 GLY 107 HA2 0.06 0.04 0.20 -0.51 4.01 3.80 2k6qA1 GLY 107 HA3 0.04 0.16 0.70 -0.51 4.01 4.40 2k6qA1 PHE 108 H 0.12 0.00 0.01 -0.55 8.34 7.92 2k6qA1 PHE 108 HA 0.00 0.21 0.77 -0.75 4.62 4.85 2k6qA1 PHE 108 HB2 -0.05 0.06 -0.30 -0.04 3.15 2.82 2k6qA1 PHE 108 HB3 -0.42 -0.05 -0.12 -0.04 3.06 2.44 2k6qA1 PHE 108 HD2 -0.04 0.11 -0.13 -0.04 7.28 7.18 2k6qA1 PHE 108 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.23 2k6qA1 PHE 108 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.18 2k6qA1 LEU 109 H 0.27 0.44 0.06 -0.55 8.37 8.59 2k6qA1 LEU 109 HA -0.11 0.09 0.64 -0.75 4.35 4.21 2k6qA1 LEU 109 HB2 0.20 0.41 0.36 -0.04 1.64 2.57 2k6qA1 LEU 109 HB3 0.05 -0.12 0.02 -0.04 1.64 1.55 2k6qA1 LEU 109 HG 0.14 0.06 0.09 -0.04 1.64 1.88 2k6qA1 LEU 109 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 2k6qA1 LEU 109 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 2k6qA1 TYR 110 H 0.08 0.20 0.14 -0.55 8.29 8.16 2k6qA1 TYR 110 HA -0.04 0.31 1.01 -0.75 4.56 5.08 2k6qA1 TYR 110 HB2 0.01 -0.01 0.20 -0.04 3.06 3.22 2k6qA1 TYR 110 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.93 2k6qA1 TYR 110 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 2k6qA1 TYR 110 HE2 0.07 -0.06 -0.06 -0.04 6.85 6.76 2k6qA1 MET 111 H 0.00 0.68 0.22 -0.55 8.47 8.83 2k6qA1 MET 111 HA -0.00 0.01 1.23 -0.75 4.52 5.00 2k6qA1 MET 111 HB2 -0.01 -0.04 -0.08 -0.04 2.15 1.98 2k6qA1 MET 111 HB3 -0.01 0.14 -0.18 -0.04 2.03 1.95 2k6qA1 MET 111 HG2 -0.01 -0.04 -0.19 -0.04 2.63 2.34 2k6qA1 MET 111 HG3 0.00 -0.09 -0.31 -0.04 2.56 2.12 2k6qA1 MET 111 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.95 2k6qA1 VAL 112 H 0.00 0.43 0.32 -0.55 8.24 8.44 2k6qA1 VAL 112 HA -0.07 0.39 1.14 -0.75 4.13 4.84 2k6qA1 VAL 112 HB -0.00 -0.05 0.12 -0.04 2.12 2.14 2k6qA1 VAL 112 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 2k6qA1 VAL 112 HG23 -0.11 0.02 -0.20 -0.04 0.95 0.62 2k6qA1 TYR 113 H -0.14 0.50 0.27 -0.55 8.29 8.38 2k6qA1 TYR 113 HA 0.03 0.23 1.06 -0.75 4.56 5.13 2k6qA1 TYR 113 HB2 0.33 -0.02 -0.07 -0.04 3.06 3.26 2k6qA1 TYR 113 HB3 0.12 -0.04 -0.05 -0.04 2.98 2.97 2k6qA1 TYR 113 HD2 0.07 -0.03 -0.32 -0.04 7.15 6.82 2k6qA1 TYR 113 HE2 0.02 0.08 -0.22 -0.04 6.85 6.68 2k6qA1 ALA 114 H 0.20 0.51 0.34 -0.55 8.40 8.90 2k6qA1 ALA 114 HA 0.13 0.09 0.49 -0.75 4.34 4.30 2k6qA1 ALA 114 HB3 -0.16 0.04 0.06 -0.04 1.41 1.31 2k6qA1 SER 115 H 0.02 0.11 0.18 -0.55 8.46 8.22 2k6qA1 SER 115 HA 0.10 0.30 0.68 -0.75 4.49 4.81 2k6qA1 SER 115 HB2 0.07 0.08 0.21 -0.04 3.95 4.27 2k6qA1 SER 115 HB3 0.03 -0.09 0.21 -0.04 3.93 4.04 2k6qA1 GLN 116 H 0.08 0.17 -0.76 -0.55 8.47 7.42 2k6qA1 GLN 116 HA 0.15 0.15 0.65 -0.75 4.36 4.55 2k6qA1 GLN 116 HB2 -0.10 -0.06 -0.14 -0.04 2.15 1.81 2k6qA1 GLN 116 HB3 0.10 -0.06 -0.13 -0.04 2.02 1.89 2k6qA1 GLN 116 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 2k6qA1 GLN 116 HG3 0.03 0.28 0.00 -0.04 2.39 2.66 2k6qA1 GLN 116 HE21 0.08 -0.06 -0.10 -0.04 6.97 6.85 2k6qA1 GLN 116 HE22 -0.00 0.07 -0.02 -0.04 7.69 7.69 2k6qA1 GLU 117 H 0.00 0.21 0.04 -0.55 8.60 8.31 2k6qA1 GLU 117 HA 0.03 0.24 0.86 -0.75 4.29 4.67 2k6qA1 GLU 117 HB2 -0.85 -0.00 -0.03 -0.04 2.09 1.16 2k6qA1 GLU 117 HB3 -1.20 0.05 0.01 -0.04 1.99 0.80 2k6qA1 GLU 117 HG2 -0.38 0.07 -0.18 -0.04 2.34 1.81 2k6qA1 GLU 117 HG3 -0.27 -0.07 0.16 -0.04 2.34 2.11 2k6qA1 THR 118 H 0.01 0.04 -0.13 -0.55 8.28 7.66 2k6qA1 THR 118 HA -0.18 0.21 0.79 -0.75 4.39 4.45 2k6qA1 THR 118 HB -0.08 0.09 0.13 -0.04 4.32 4.41 2k6qA1 THR 118 HG23 -0.15 -0.03 -0.28 -0.04 1.22 0.73 2k6qA1 PHE 119 H -0.08 0.14 -0.24 -0.55 8.34 7.61 2k6qA1 PHE 119 HA -0.05 0.20 0.66 -0.75 4.62 4.68 2k6qA1 PHE 119 HB2 -0.10 0.07 -0.02 -0.04 3.15 3.06 2k6qA1 PHE 119 HB3 -0.13 -0.07 -0.07 -0.04 3.06 2.74 2k6qA1 PHE 119 HD2 -0.00 -0.01 -0.30 -0.04 7.28 6.94 2k6qA1 PHE 119 HE2 0.11 0.03 -0.06 -0.04 7.38 7.42 2k6qA1 PHE 119 HZ 0.11 0.09 0.01 -0.04 7.32 7.49 2k6qA1 GLY 120 H -1.03 -0.00 -0.15 -0.55 8.43 6.70 2k6qA1 GLY 120 HA2 -0.30 0.11 0.11 -0.51 4.01 3.42 2k6qA1 GLY 120 HA3 -0.38 0.05 0.12 -0.51 4.01 3.29