============================================================================= 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 -4.548 -7.683 -5.897 -99.200 -91.000 PHE 14 1.000 2.267 -15.521 1.251 -99.200 -91.000 HIS 28 0.900 12.627 -3.564 -10.675 -99.200 -91.000 TYR 39 0.840 -12.140 -0.239 3.287 -99.200 -91.000 PHE 53 1.000 1.180 1.011 -7.109 -99.200 -91.000 HIS 58 0.900 15.634 8.124 -2.494 -99.200 -91.000 PHE 80 1.000 -3.660 8.259 -0.884 -99.200 -91.000 PHE 81 1.000 -7.230 9.900 5.203 -99.200 -91.000 HIS 87 0.900 -0.594 -0.934 10.032 -99.200 -91.000 TYR 100 0.840 9.632 -5.315 1.684 -99.200 -91.000 PHE 109 1.000 4.666 -8.553 -4.096 -99.200 -91.000 TYR 111 0.840 0.661 -9.481 0.588 -99.200 -91.000 TYR 114 0.840 -6.618 2.776 -3.673 -99.200 -91.000 PHE 120 1.000 -9.832 1.296 8.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6qA13 SER 0 HA -0.01 -0.01 0.12 -0.75 4.49 3.84 2k6qA13 SER 0 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2k6qA13 SER 0 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.84 2k6qA13 MET 1 H -0.01 0.14 0.06 -0.55 8.47 8.11 2k6qA13 MET 1 HA -0.01 0.10 0.48 -0.75 4.52 4.34 2k6qA13 MET 1 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 2k6qA13 MET 1 HB3 -0.01 -0.11 0.05 -0.04 2.03 1.92 2k6qA13 MET 1 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 2k6qA13 MET 1 HG3 -0.01 0.03 0.01 -0.04 2.56 2.55 2k6qA13 MET 1 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 2k6qA13 PRO 2 HA -0.00 0.16 0.48 -0.51 4.44 4.57 2k6qA13 PRO 2 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 2k6qA13 PRO 2 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2k6qA13 PRO 2 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 2k6qA13 PRO 2 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2k6qA13 PRO 2 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 2k6qA13 PRO 2 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 2k6qA13 SER 3 H -0.01 -0.07 -0.63 -0.55 8.46 7.20 2k6qA13 SER 3 HA -0.00 0.16 0.68 -0.75 4.49 4.58 2k6qA13 SER 3 HB2 -0.02 0.06 -0.04 -0.04 3.95 3.91 2k6qA13 SER 3 HB3 -0.01 -0.08 0.15 -0.04 3.93 3.94 2k6qA13 GLU 4 H -0.01 0.06 0.14 -0.55 8.60 8.24 2k6qA13 GLU 4 HA -0.02 0.16 0.65 -0.75 4.29 4.33 2k6qA13 GLU 4 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.09 2k6qA13 GLU 4 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 2k6qA13 GLU 4 HG2 -0.00 -0.09 0.09 -0.04 2.34 2.29 2k6qA13 GLU 4 HG3 -0.02 0.31 -0.22 -0.04 2.34 2.36 2k6qA13 LYS 5 H -0.03 0.08 0.13 -0.55 8.42 8.04 2k6qA13 LYS 5 HA -0.03 0.12 0.32 -0.75 4.32 3.98 2k6qA13 LYS 5 HB2 -0.04 0.02 0.11 -0.04 1.87 1.91 2k6qA13 LYS 5 HB3 -0.04 -0.22 0.18 -0.04 1.79 1.67 2k6qA13 LYS 5 HG2 -0.02 0.03 0.06 -0.04 1.46 1.48 2k6qA13 LYS 5 HG3 -0.02 0.07 0.07 -0.04 1.46 1.53 2k6qA13 LYS 5 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 2k6qA13 LYS 5 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.48 2k6qA13 LYS 5 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2k6qA13 LYS 5 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 2k6qA13 THR 6 H -0.02 0.07 0.26 -0.55 8.28 8.04 2k6qA13 THR 6 HA 0.05 0.32 0.95 -0.75 4.39 4.95 2k6qA13 THR 6 HB 0.04 -0.04 0.09 -0.04 4.32 4.38 2k6qA13 THR 6 HG23 -0.01 0.09 -0.13 -0.04 1.22 1.13 2k6qA13 PHE 7 H 0.40 0.27 0.13 -0.55 8.34 8.59 2k6qA13 PHE 7 HA 0.02 -0.04 0.30 -0.75 4.62 4.15 2k6qA13 PHE 7 HB2 0.04 -0.02 0.08 -0.04 3.15 3.21 2k6qA13 PHE 7 HB3 0.08 0.08 -0.05 -0.04 3.06 3.13 2k6qA13 PHE 7 HD2 0.01 -0.02 0.03 -0.04 7.28 7.27 2k6qA13 PHE 7 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2k6qA13 PHE 7 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 2k6qA13 LYS 8 H 0.08 -0.10 -0.70 -0.55 8.42 7.13 2k6qA13 LYS 8 HA -0.05 0.13 0.51 -0.75 4.32 4.16 2k6qA13 LYS 8 HB2 -0.15 0.05 0.00 -0.04 1.87 1.73 2k6qA13 LYS 8 HB3 -0.16 -0.00 0.00 -0.04 1.79 1.59 2k6qA13 LYS 8 HG2 -0.02 -0.11 -0.01 -0.04 1.46 1.27 2k6qA13 LYS 8 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2k6qA13 LYS 8 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 2k6qA13 LYS 8 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 2k6qA13 LYS 8 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.80 2k6qA13 LYS 8 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 2k6qA13 GLN 9 H -0.01 -0.03 -0.01 -0.55 8.47 7.87 2k6qA13 GLN 9 HA -0.03 0.17 0.70 -0.75 4.36 4.45 2k6qA13 GLN 9 HB2 -0.03 -0.35 0.28 -0.04 2.15 2.01 2k6qA13 GLN 9 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 2k6qA13 GLN 9 HG2 -0.04 0.07 -0.05 -0.04 2.40 2.34 2k6qA13 GLN 9 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.26 2k6qA13 GLN 9 HE21 -0.03 -0.13 0.05 -0.04 6.97 6.83 2k6qA13 GLN 9 HE22 -0.02 0.10 0.01 -0.04 7.69 7.73 2k6qA13 ARG 10 H -0.04 0.11 0.13 -0.55 8.46 8.11 2k6qA13 ARG 10 HA -0.04 0.02 0.27 -0.75 4.34 3.84 2k6qA13 ARG 10 HB2 -0.09 -0.10 -0.08 -0.04 1.90 1.60 2k6qA13 ARG 10 HB3 -0.15 -0.12 -0.20 -0.04 1.80 1.28 2k6qA13 ARG 10 HG2 -0.16 -0.01 -0.13 -0.04 1.67 1.33 2k6qA13 ARG 10 HG3 -0.11 0.03 -0.35 -0.04 1.67 1.21 2k6qA13 ARG 10 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.12 2k6qA13 ARG 10 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.05 2k6qA13 ARG 11 H -0.08 -0.01 -0.18 -0.55 8.46 7.63 2k6qA13 ARG 11 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 2k6qA13 ARG 11 HB2 0.05 0.10 0.16 -0.04 1.90 2.16 2k6qA13 ARG 11 HB3 0.11 -0.01 -0.14 -0.04 1.80 1.72 2k6qA13 ARG 11 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.63 2k6qA13 ARG 11 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 2k6qA13 ARG 11 HD2 -0.22 -0.12 -0.09 -0.04 3.22 2.75 2k6qA13 ARG 11 HD3 -0.67 -0.04 -0.03 -0.04 3.22 2.43 2k6qA13 SER 12 H 0.05 0.06 0.18 -0.55 8.46 8.20 2k6qA13 SER 12 HA 0.09 0.27 0.57 -0.75 4.49 4.66 2k6qA13 SER 12 HB2 0.06 -0.07 0.21 -0.04 3.95 4.11 2k6qA13 SER 12 HB3 0.08 -0.10 0.07 -0.04 3.93 3.94 2k6qA13 PHE 13 H 0.24 0.32 0.23 -0.55 8.34 8.58 2k6qA13 PHE 13 HA 0.12 0.10 0.33 -0.75 4.62 4.41 2k6qA13 PHE 13 HB2 0.03 0.15 0.22 -0.04 3.15 3.51 2k6qA13 PHE 13 HB3 0.05 -0.06 0.11 -0.04 3.06 3.12 2k6qA13 PHE 13 HD2 0.08 0.05 0.02 -0.04 7.28 7.38 2k6qA13 PHE 13 HE2 0.17 0.03 0.01 -0.04 7.38 7.55 2k6qA13 PHE 13 HZ 0.13 -0.17 0.05 -0.04 7.32 7.28 2k6qA13 GLU 14 H 0.17 0.13 -0.19 -0.55 8.60 8.17 2k6qA13 GLU 14 HA -0.01 0.07 0.35 -0.75 4.29 3.95 2k6qA13 GLU 14 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 2k6qA13 GLU 14 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 2k6qA13 GLU 14 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 2k6qA13 GLU 14 HG3 0.11 -0.03 0.06 -0.04 2.34 2.43 2k6qA13 GLN 15 H 0.08 0.31 -0.29 -0.55 8.47 8.02 2k6qA13 GLN 15 HA 0.04 0.03 0.46 -0.75 4.36 4.15 2k6qA13 GLN 15 HB2 0.08 0.19 0.16 -0.04 2.15 2.54 2k6qA13 GLN 15 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 2k6qA13 GLN 15 HG2 0.05 -0.07 0.08 -0.04 2.40 2.41 2k6qA13 GLN 15 HG3 0.04 0.00 0.08 -0.04 2.39 2.46 2k6qA13 GLN 15 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 2k6qA13 GLN 15 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 2k6qA13 ARG 16 H 0.12 0.45 -0.13 -0.55 8.46 8.34 2k6qA13 ARG 16 HA 0.24 0.01 0.38 -0.75 4.34 4.22 2k6qA13 ARG 16 HB2 0.21 0.11 0.07 -0.04 1.90 2.24 2k6qA13 ARG 16 HB3 0.38 -0.05 -0.04 -0.04 1.80 2.06 2k6qA13 ARG 16 HG2 0.18 -0.05 -0.08 -0.04 1.67 1.69 2k6qA13 ARG 16 HG3 0.19 -0.01 -0.20 -0.04 1.67 1.61 2k6qA13 ARG 16 HD2 0.56 -0.06 -0.11 -0.04 3.22 3.57 2k6qA13 ARG 16 HD3 0.34 0.01 -0.12 -0.04 3.22 3.41 2k6qA13 VAL 17 H -0.03 0.43 -0.35 -0.55 8.24 7.74 2k6qA13 VAL 17 HA -0.09 0.10 0.45 -0.75 4.13 3.83 2k6qA13 VAL 17 HB -0.09 0.14 0.18 -0.04 2.12 2.31 2k6qA13 VAL 17 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.84 2k6qA13 VAL 17 HG23 -0.45 -0.07 -0.13 -0.04 0.95 0.26 2k6qA13 GLU 18 H 0.00 0.50 -0.02 -0.55 8.60 8.53 2k6qA13 GLU 18 HA -0.01 0.05 0.40 -0.75 4.29 3.97 2k6qA13 GLU 18 HB2 0.01 0.07 0.18 -0.04 2.09 2.32 2k6qA13 GLU 18 HB3 0.02 0.05 0.11 -0.04 1.99 2.14 2k6qA13 GLU 18 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 2k6qA13 GLU 18 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2k6qA13 ASP 19 H 0.06 0.47 -0.19 -0.55 8.40 8.19 2k6qA13 ASP 19 HA 0.03 0.01 0.31 -0.75 4.63 4.22 2k6qA13 ASP 19 HB2 0.17 0.09 0.12 -0.04 2.71 3.05 2k6qA13 ASP 19 HB3 0.24 0.12 -0.04 -0.04 2.70 2.98 2k6qA13 VAL 20 H -0.11 0.34 -0.60 -0.55 8.24 7.33 2k6qA13 VAL 20 HA -0.32 -0.04 0.45 -0.75 4.13 3.47 2k6qA13 VAL 20 HB -0.21 0.25 0.16 -0.04 2.12 2.28 2k6qA13 VAL 20 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 2k6qA13 VAL 20 HG23 -0.91 -0.04 -0.15 -0.04 0.95 -0.19 2k6qA13 ARG 21 H -0.06 0.41 -0.11 -0.55 8.46 8.14 2k6qA13 ARG 21 HA -0.04 0.02 0.33 -0.75 4.34 3.90 2k6qA13 ARG 21 HB2 -0.03 -0.03 0.19 -0.04 1.90 1.99 2k6qA13 ARG 21 HB3 -0.02 0.08 0.09 -0.04 1.80 1.90 2k6qA13 ARG 21 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 2k6qA13 ARG 21 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.69 2k6qA13 ARG 21 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 2k6qA13 ARG 21 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 2k6qA13 LEU 22 H -0.04 0.31 -0.82 -0.55 8.37 7.28 2k6qA13 LEU 22 HA -0.01 0.14 0.76 -0.75 4.35 4.49 2k6qA13 LEU 22 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 2k6qA13 LEU 22 HB3 0.02 -0.04 0.00 -0.04 1.64 1.57 2k6qA13 LEU 22 HG 0.00 0.05 -0.06 -0.04 1.64 1.60 2k6qA13 LEU 22 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2k6qA13 LEU 22 HD23 -0.00 -0.03 -0.30 -0.04 0.89 0.51 2k6qA13 ILE 23 H -0.03 0.48 0.21 -0.55 8.25 8.36 2k6qA13 ILE 23 HA 0.18 -0.07 0.38 -0.75 4.18 3.92 2k6qA13 ILE 23 HB -0.09 0.08 0.18 -0.04 1.89 2.02 2k6qA13 ILE 23 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.29 2k6qA13 ILE 23 HG13 -0.09 -0.01 0.08 -0.04 1.21 1.14 2k6qA13 ILE 23 HG23 -0.15 0.06 -0.10 -0.04 0.93 0.70 2k6qA13 ILE 23 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.79 2k6qA13 ARG 24 H -0.04 0.50 -0.73 -0.55 8.46 7.63 2k6qA13 ARG 24 HA -0.03 0.13 0.44 -0.75 4.34 4.13 2k6qA13 ARG 24 HB2 -0.04 0.12 0.01 -0.04 1.90 1.94 2k6qA13 ARG 24 HB3 -0.03 -0.07 -0.09 -0.04 1.80 1.58 2k6qA13 ARG 24 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.52 2k6qA13 ARG 24 HG3 -0.06 -0.04 -0.12 -0.04 1.67 1.41 2k6qA13 ARG 24 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 2k6qA13 ARG 24 HD3 -0.02 -0.00 0.07 -0.04 3.22 3.23 2k6qA13 GLU 25 H -0.02 0.39 -0.15 -0.55 8.60 8.28 2k6qA13 GLU 25 HA -0.03 0.13 0.77 -0.75 4.29 4.41 2k6qA13 GLU 25 HB2 -0.02 -0.09 0.16 -0.04 2.09 2.10 2k6qA13 GLU 25 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 2k6qA13 GLU 25 HG2 -0.02 0.27 0.34 -0.04 2.34 2.90 2k6qA13 GLU 25 HG3 -0.02 0.08 -0.12 -0.04 2.34 2.24 2k6qA13 GLN 26 H -0.01 0.23 -0.31 -0.55 8.47 7.85 2k6qA13 GLN 26 HA -0.13 0.16 0.91 -0.75 4.36 4.55 2k6qA13 GLN 26 HB2 0.13 -0.08 -0.11 -0.04 2.15 2.04 2k6qA13 GLN 26 HB3 -0.25 -0.05 -0.08 -0.04 2.02 1.60 2k6qA13 GLN 26 HG2 -0.05 0.05 -0.13 -0.04 2.40 2.22 2k6qA13 GLN 26 HG3 0.00 0.04 -0.20 -0.04 2.39 2.19 2k6qA13 GLN 26 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 2k6qA13 GLN 26 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 2k6qA13 HIS 27 H 0.11 0.43 0.02 -0.55 8.41 8.42 2k6qA13 HIS 27 HA -0.04 0.15 0.92 -0.75 4.63 4.90 2k6qA13 HIS 27 HB2 -0.05 0.06 0.19 -0.04 3.26 3.42 2k6qA13 HIS 27 HB3 -0.05 -0.07 -0.02 -0.04 3.20 3.02 2k6qA13 HIS 27 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 2k6qA13 HIS 27 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.58 2k6qA13 PRO 28 HA -0.02 0.22 0.64 -0.51 4.44 4.78 2k6qA13 PRO 28 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 2k6qA13 PRO 28 HB3 -0.02 0.19 0.11 -0.04 2.02 2.25 2k6qA13 PRO 28 HG2 -0.03 -0.05 0.02 -0.04 2.03 1.92 2k6qA13 PRO 28 HG3 -0.04 0.09 -0.07 -0.04 2.03 1.97 2k6qA13 PRO 28 HD2 -0.05 0.01 0.09 -0.04 3.68 3.68 2k6qA13 PRO 28 HD3 -0.07 0.24 -0.75 -0.04 3.65 3.03 2k6qA13 THR 29 H -0.02 0.15 -0.09 -0.55 8.28 7.77 2k6qA13 THR 29 HA -0.03 0.18 0.64 -0.75 4.39 4.43 2k6qA13 THR 29 HB -0.02 -0.04 0.16 -0.04 4.32 4.37 2k6qA13 THR 29 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 2k6qA13 LYS 30 H -0.04 0.49 -0.90 -0.55 8.42 7.42 2k6qA13 LYS 30 HA -0.05 0.06 0.78 -0.75 4.32 4.37 2k6qA13 LYS 30 HB2 0.04 0.12 -0.12 -0.04 1.87 1.86 2k6qA13 LYS 30 HB3 -0.04 -0.06 -0.15 -0.04 1.79 1.50 2k6qA13 LYS 30 HG2 0.01 0.05 -0.82 -0.04 1.46 0.66 2k6qA13 LYS 30 HG3 0.10 -0.02 -0.21 -0.04 1.46 1.29 2k6qA13 LYS 30 HD2 -0.02 -0.01 -0.42 -0.04 1.69 1.19 2k6qA13 LYS 30 HD3 -0.03 -0.07 -0.13 -0.04 1.68 1.41 2k6qA13 LYS 30 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 2k6qA13 LYS 30 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 2k6qA13 ILE 31 H -0.09 0.68 0.16 -0.55 8.25 8.45 2k6qA13 ILE 31 HA -0.49 0.32 0.91 -0.75 4.18 4.16 2k6qA13 ILE 31 HB -0.11 -0.15 -0.03 -0.04 1.89 1.56 2k6qA13 ILE 31 HG12 -0.12 -0.05 -0.31 -0.04 1.49 0.96 2k6qA13 ILE 31 HG13 -0.08 -0.19 -0.42 -0.04 1.21 0.48 2k6qA13 ILE 31 HG23 -0.51 0.06 -0.10 -0.04 0.93 0.34 2k6qA13 ILE 31 HD13 -0.32 0.08 -0.06 -0.04 0.88 0.53 2k6qA13 PRO 32 HA 0.03 0.16 0.69 -0.51 4.44 4.81 2k6qA13 PRO 32 HB2 -0.18 -0.05 0.05 -0.04 2.28 2.06 2k6qA13 PRO 32 HB3 -0.15 0.00 0.09 -0.04 2.02 1.92 2k6qA13 PRO 32 HG2 0.05 0.20 0.22 -0.04 2.03 2.45 2k6qA13 PRO 32 HG3 -0.16 0.09 0.09 -0.04 2.03 2.01 2k6qA13 PRO 32 HD2 -1.06 0.04 0.29 -0.04 3.68 2.91 2k6qA13 PRO 32 HD3 -0.33 0.49 0.33 -0.04 3.65 4.10 2k6qA13 VAL 33 H 0.23 0.45 0.42 -0.55 8.24 8.78 2k6qA13 VAL 33 HA 0.20 0.01 0.83 -0.75 4.13 4.42 2k6qA13 VAL 33 HB 0.09 -0.08 -0.02 -0.04 2.12 2.07 2k6qA13 VAL 33 HG13 0.13 0.09 -0.40 -0.04 0.97 0.75 2k6qA13 VAL 33 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2k6qA13 ILE 34 H -0.11 0.54 0.14 -0.55 8.25 8.27 2k6qA13 ILE 34 HA -0.10 0.35 1.10 -0.75 4.18 4.78 2k6qA13 ILE 34 HB -0.55 0.13 0.24 -0.04 1.89 1.67 2k6qA13 ILE 34 HG12 -0.92 -0.08 -0.51 -0.04 1.49 -0.06 2k6qA13 ILE 34 HG13 -1.91 -0.02 -0.12 -0.04 1.21 -0.88 2k6qA13 ILE 34 HG23 -0.39 -0.03 -0.11 -0.04 0.93 0.36 2k6qA13 ILE 34 HD13 -0.46 0.00 -0.10 -0.04 0.88 0.29 2k6qA13 ILE 35 H 0.15 0.46 0.16 -0.55 8.25 8.47 2k6qA13 ILE 35 HA -0.01 0.26 0.88 -0.75 4.18 4.56 2k6qA13 ILE 35 HB -0.17 0.06 0.08 -0.04 1.89 1.82 2k6qA13 ILE 35 HG12 -0.05 -0.04 -0.17 -0.04 1.49 1.19 2k6qA13 ILE 35 HG13 -0.05 -0.07 -0.24 -0.04 1.21 0.81 2k6qA13 ILE 35 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 2k6qA13 ILE 35 HD13 -0.50 -0.00 -0.12 -0.04 0.88 0.22 2k6qA13 GLU 36 H -0.01 0.48 0.44 -0.55 8.60 8.97 2k6qA13 GLU 36 HA 0.00 0.23 0.99 -0.75 4.29 4.76 2k6qA13 GLU 36 HB2 -0.10 -0.00 0.01 -0.04 2.09 1.96 2k6qA13 GLU 36 HB3 -0.05 -0.03 0.15 -0.04 1.99 2.01 2k6qA13 GLU 36 HG2 -1.55 0.02 -0.13 -0.04 2.34 0.64 2k6qA13 GLU 36 HG3 -0.46 0.00 -0.66 -0.04 2.34 1.18 2k6qA13 ARG 37 H 0.00 0.14 0.18 -0.55 8.46 8.24 2k6qA13 ARG 37 HA -0.91 0.17 0.73 -0.75 4.34 3.58 2k6qA13 ARG 37 HB2 -0.22 0.12 0.11 -0.04 1.90 1.88 2k6qA13 ARG 37 HB3 -0.05 -0.01 0.14 -0.04 1.80 1.84 2k6qA13 ARG 37 HG2 0.02 -0.12 0.16 -0.04 1.67 1.69 2k6qA13 ARG 37 HG3 -0.03 0.00 -0.18 -0.04 1.67 1.42 2k6qA13 ARG 37 HD2 0.02 0.18 0.04 -0.04 3.22 3.43 2k6qA13 ARG 37 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 2k6qA13 TYR 38 H -0.29 0.50 0.31 -0.55 8.29 8.26 2k6qA13 TYR 38 HA -0.16 -0.01 0.36 -0.75 4.56 4.00 2k6qA13 TYR 38 HB2 -0.24 -0.02 -0.13 -0.04 3.06 2.64 2k6qA13 TYR 38 HB3 -0.22 -0.04 0.08 -0.04 2.98 2.76 2k6qA13 TYR 38 HD2 -0.28 -0.12 -0.63 -0.04 7.15 6.08 2k6qA13 TYR 38 HE2 -0.42 0.04 -0.10 -0.04 6.85 6.34 2k6qA13 LYS 39 H -0.48 0.10 0.15 -0.55 8.42 7.63 2k6qA13 LYS 39 HA -0.09 0.04 0.42 -0.75 4.32 3.94 2k6qA13 LYS 39 HB2 -0.14 0.04 0.06 -0.04 1.87 1.78 2k6qA13 LYS 39 HB3 -0.17 0.03 0.14 -0.04 1.79 1.75 2k6qA13 LYS 39 HG2 -0.51 -0.04 0.12 -0.04 1.46 0.99 2k6qA13 LYS 39 HG3 -0.70 0.00 0.15 -0.04 1.46 0.86 2k6qA13 LYS 39 HD2 -0.14 0.01 0.03 -0.04 1.69 1.54 2k6qA13 LYS 39 HD3 -0.21 0.01 0.02 -0.04 1.68 1.46 2k6qA13 LYS 39 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.84 2k6qA13 LYS 39 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.89 2k6qA13 GLY 40 H 0.04 0.12 0.30 -0.55 8.43 8.34 2k6qA13 GLY 40 HA2 0.06 0.00 0.28 -0.51 4.01 3.85 2k6qA13 GLY 40 HA3 0.16 0.17 0.83 -0.51 4.01 4.67 2k6qA13 GLU 41 H 0.09 0.44 0.20 -0.55 8.60 8.79 2k6qA13 GLU 41 HA 0.00 0.02 0.86 -0.75 4.29 4.42 2k6qA13 GLU 41 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.08 2k6qA13 GLU 41 HB3 -0.06 0.03 0.20 -0.04 1.99 2.12 2k6qA13 GLU 41 HG2 0.00 0.09 -0.30 -0.04 2.34 2.09 2k6qA13 GLU 41 HG3 -0.04 -0.20 0.12 -0.04 2.34 2.17 2k6qA13 LYS 42 H 0.02 0.03 0.21 -0.55 8.42 8.12 2k6qA13 LYS 42 HA 0.03 0.26 0.90 -0.75 4.32 4.75 2k6qA13 LYS 42 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 2k6qA13 LYS 42 HB3 0.02 -0.02 -0.13 -0.04 1.79 1.62 2k6qA13 LYS 42 HG2 0.02 0.03 -0.06 -0.04 1.46 1.40 2k6qA13 LYS 42 HG3 0.02 0.01 -0.03 -0.04 1.46 1.41 2k6qA13 LYS 42 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2k6qA13 LYS 42 HD3 0.01 -0.10 0.18 -0.04 1.68 1.73 2k6qA13 LYS 42 HE2 0.01 0.01 0.06 -0.04 2.99 3.03 2k6qA13 LYS 42 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2k6qA13 GLN 43 H 0.02 -0.11 0.17 -0.55 8.47 8.00 2k6qA13 GLN 43 HA 0.02 0.07 0.38 -0.75 4.36 4.08 2k6qA13 GLN 43 HB2 0.01 -0.12 0.25 -0.04 2.15 2.25 2k6qA13 GLN 43 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 2k6qA13 GLN 43 HG2 0.01 -0.02 0.11 -0.04 2.40 2.45 2k6qA13 GLN 43 HG3 0.01 0.01 0.10 -0.04 2.39 2.46 2k6qA13 GLN 43 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2k6qA13 GLN 43 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2k6qA13 LEU 44 H 0.06 -0.10 -0.01 -0.55 8.37 7.76 2k6qA13 LEU 44 HA 0.06 0.06 0.34 -0.75 4.35 4.06 2k6qA13 LEU 44 HB2 0.22 -0.09 0.00 -0.04 1.64 1.73 2k6qA13 LEU 44 HB3 0.22 0.12 -0.02 -0.04 1.64 1.93 2k6qA13 LEU 44 HG 0.08 -0.07 0.06 -0.04 1.64 1.67 2k6qA13 LEU 44 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 2k6qA13 LEU 44 HD23 0.09 0.05 -0.14 -0.04 0.89 0.86 2k6qA13 PRO 45 HA 0.06 0.16 0.49 -0.51 4.44 4.64 2k6qA13 PRO 45 HB2 0.02 0.11 -0.01 -0.04 2.28 2.36 2k6qA13 PRO 45 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2k6qA13 PRO 45 HG2 -0.02 0.04 -0.01 -0.04 2.03 1.99 2k6qA13 PRO 45 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 2k6qA13 PRO 45 HD2 0.03 -0.01 0.11 -0.04 3.68 3.76 2k6qA13 PRO 45 HD3 0.03 0.09 0.17 -0.04 3.65 3.90 2k6qA13 VAL 46 H 0.06 0.11 0.11 -0.55 8.24 7.98 2k6qA13 VAL 46 HA 0.19 0.03 0.56 -0.75 4.13 4.16 2k6qA13 VAL 46 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 2k6qA13 VAL 46 HG13 0.10 0.04 -0.07 -0.04 0.97 0.99 2k6qA13 VAL 46 HG23 0.07 -0.01 0.02 -0.04 0.95 1.00 2k6qA13 LEU 47 H 0.21 0.05 0.10 -0.55 8.37 8.18 2k6qA13 LEU 47 HA -0.01 0.05 0.32 -0.75 4.35 3.95 2k6qA13 LEU 47 HB2 0.07 -0.05 0.09 -0.04 1.64 1.70 2k6qA13 LEU 47 HB3 0.24 0.33 0.04 -0.04 1.64 2.21 2k6qA13 LEU 47 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 2k6qA13 LEU 47 HD13 0.19 -0.03 0.03 -0.04 0.93 1.08 2k6qA13 LEU 47 HD23 -0.51 0.00 -0.07 -0.04 0.89 0.28 2k6qA13 ASP 48 H 0.05 0.10 0.11 -0.55 8.40 8.11 2k6qA13 ASP 48 HA 0.01 0.09 0.32 -0.75 4.63 4.30 2k6qA13 ASP 48 HB2 0.03 -0.08 0.12 -0.04 2.71 2.73 2k6qA13 ASP 48 HB3 -0.03 -0.00 -0.03 -0.04 2.70 2.60 2k6qA13 LYS 49 H 0.03 0.11 -0.29 -0.55 8.42 7.72 2k6qA13 LYS 49 HA -0.03 0.18 0.52 -0.75 4.32 4.24 2k6qA13 LYS 49 HB2 -0.20 -0.23 0.19 -0.04 1.87 1.59 2k6qA13 LYS 49 HB3 -0.14 0.15 -0.12 -0.04 1.79 1.65 2k6qA13 LYS 49 HG2 -1.01 -0.03 -0.28 -0.04 1.46 0.10 2k6qA13 LYS 49 HG3 -0.51 0.19 -0.01 -0.04 1.46 1.08 2k6qA13 LYS 49 HD2 -0.14 -0.22 -0.27 -0.04 1.69 1.01 2k6qA13 LYS 49 HD3 -0.26 0.01 -0.09 -0.04 1.68 1.30 2k6qA13 LYS 49 HE2 -0.10 -0.00 -0.07 -0.04 2.99 2.78 2k6qA13 LYS 49 HE3 -0.15 0.01 -0.06 -0.04 2.99 2.75 2k6qA13 THR 50 H -0.11 0.02 0.18 -0.55 8.28 7.83 2k6qA13 THR 50 HA 0.24 0.36 0.99 -0.75 4.39 5.23 2k6qA13 THR 50 HB 0.06 -0.04 0.06 -0.04 4.32 4.36 2k6qA13 THR 50 HG23 -0.56 -0.02 -0.03 -0.04 1.22 0.56 2k6qA13 LYS 51 H -0.21 -0.05 0.16 -0.55 8.42 7.77 2k6qA13 LYS 51 HA 0.01 0.27 0.88 -0.75 4.32 4.73 2k6qA13 LYS 51 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 2k6qA13 LYS 51 HB3 0.03 0.06 0.03 -0.04 1.79 1.88 2k6qA13 LYS 51 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 2k6qA13 LYS 51 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2k6qA13 LYS 51 HD2 0.20 0.04 -0.02 -0.04 1.69 1.88 2k6qA13 LYS 51 HD3 0.22 0.01 -0.03 -0.04 1.68 1.84 2k6qA13 LYS 51 HE2 0.05 0.00 0.01 -0.04 2.99 3.00 2k6qA13 LYS 51 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 2k6qA13 PHE 52 H 0.21 0.52 0.37 -0.55 8.34 8.89 2k6qA13 PHE 52 HA -0.03 0.17 0.85 -0.75 4.62 4.86 2k6qA13 PHE 52 HB2 -0.01 -0.00 0.01 -0.04 3.15 3.11 2k6qA13 PHE 52 HB3 -0.02 -0.02 -0.10 -0.04 3.06 2.88 2k6qA13 PHE 52 HD2 -0.04 0.09 -0.17 -0.04 7.28 7.12 2k6qA13 PHE 52 HE2 -0.05 0.08 -0.07 -0.04 7.38 7.30 2k6qA13 PHE 52 HZ -0.06 0.03 -0.08 -0.04 7.32 7.17 2k6qA13 LEU 53 H 0.05 0.20 0.05 -0.55 8.37 8.12 2k6qA13 LEU 53 HA -0.02 0.27 0.92 -0.75 4.35 4.77 2k6qA13 LEU 53 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 2k6qA13 LEU 53 HB3 -0.10 0.04 -0.07 -0.04 1.64 1.47 2k6qA13 LEU 53 HG -0.19 -0.08 -0.31 -0.04 1.64 1.03 2k6qA13 LEU 53 HD13 -0.85 0.00 -0.08 -0.04 0.93 -0.04 2k6qA13 LEU 53 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.57 2k6qA13 VAL 54 H 0.00 0.62 0.14 -0.55 8.24 8.46 2k6qA13 VAL 54 HA 0.03 0.14 0.67 -0.75 4.13 4.22 2k6qA13 VAL 54 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 2k6qA13 VAL 54 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2k6qA13 VAL 54 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2k6qA13 PRO 55 HA -0.03 0.23 0.58 -0.51 4.44 4.72 2k6qA13 PRO 55 HB2 0.05 -0.07 -0.03 -0.04 2.28 2.19 2k6qA13 PRO 55 HB3 -0.11 0.14 0.07 -0.04 2.02 2.07 2k6qA13 PRO 55 HG2 0.15 -0.07 0.06 -0.04 2.03 2.13 2k6qA13 PRO 55 HG3 0.05 0.12 0.06 -0.04 2.03 2.22 2k6qA13 PRO 55 HD2 0.05 -0.02 0.16 -0.04 3.68 3.83 2k6qA13 PRO 55 HD3 0.03 0.26 0.25 -0.04 3.65 4.15 2k6qA13 ASP 56 H -0.01 0.45 0.12 -0.55 8.40 8.41 2k6qA13 ASP 56 HA 0.03 0.01 0.51 -0.75 4.63 4.42 2k6qA13 ASP 56 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 2k6qA13 ASP 56 HB3 -0.03 0.07 -0.12 -0.04 2.70 2.58 2k6qA13 HIS 57 H 0.24 0.20 -0.75 -0.55 8.41 7.57 2k6qA13 HIS 57 HA 0.00 0.20 0.69 -0.75 4.63 4.77 2k6qA13 HIS 57 HB2 0.00 0.04 0.13 -0.04 3.26 3.39 2k6qA13 HIS 57 HB3 -0.00 0.01 -0.27 -0.04 3.20 2.89 2k6qA13 HIS 57 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 2k6qA13 HIS 57 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.62 2k6qA13 VAL 58 H 0.10 0.16 0.09 -0.55 8.24 8.05 2k6qA13 VAL 58 HA -0.12 0.26 0.80 -0.75 4.13 4.32 2k6qA13 VAL 58 HB -0.02 -0.15 0.24 -0.04 2.12 2.16 2k6qA13 VAL 58 HG13 -0.15 0.11 -0.26 -0.04 0.97 0.62 2k6qA13 VAL 58 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 2k6qA13 ASN 59 H -0.00 0.17 0.23 -0.55 8.53 8.38 2k6qA13 ASN 59 HA 0.02 0.13 1.11 -0.75 4.76 5.27 2k6qA13 ASN 59 HB2 0.02 -0.17 -0.01 -0.04 2.88 2.68 2k6qA13 ASN 59 HB3 0.01 0.17 -0.10 -0.04 2.79 2.83 2k6qA13 ASN 59 HD21 -0.02 0.09 -0.00 -0.04 7.03 7.05 2k6qA13 ASN 59 HD22 -0.01 0.10 -0.13 -0.04 7.74 7.66 2k6qA13 MET 60 H 0.04 0.53 0.27 -0.55 8.47 8.76 2k6qA13 MET 60 HA 0.04 0.05 0.34 -0.75 4.52 4.19 2k6qA13 MET 60 HB2 0.05 0.05 0.07 -0.04 2.15 2.28 2k6qA13 MET 60 HB3 0.05 0.10 0.10 -0.04 2.03 2.25 2k6qA13 MET 60 HG2 0.05 0.08 0.02 -0.04 2.63 2.74 2k6qA13 MET 60 HG3 0.04 -0.13 -0.06 -0.04 2.56 2.36 2k6qA13 MET 60 HE3 0.05 0.02 -0.04 -0.04 2.10 2.09 2k6qA13 SER 61 H 0.03 0.03 -0.63 -0.55 8.46 7.34 2k6qA13 SER 61 HA 0.04 0.08 0.38 -0.75 4.49 4.23 2k6qA13 SER 61 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2k6qA13 SER 61 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 2k6qA13 GLU 62 H 0.02 0.24 0.02 -0.55 8.60 8.33 2k6qA13 GLU 62 HA 0.02 0.08 0.36 -0.75 4.29 4.00 2k6qA13 GLU 62 HB2 0.03 0.11 0.22 -0.04 2.09 2.41 2k6qA13 GLU 62 HB3 0.04 0.06 -0.02 -0.04 1.99 2.02 2k6qA13 GLU 62 HG2 0.00 -0.06 0.13 -0.04 2.34 2.37 2k6qA13 GLU 62 HG3 0.01 0.04 0.08 -0.04 2.34 2.44 2k6qA13 LEU 63 H 0.03 0.22 -0.32 -0.55 8.37 7.76 2k6qA13 LEU 63 HA 0.00 0.04 0.35 -0.75 4.35 3.99 2k6qA13 LEU 63 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 2k6qA13 LEU 63 HB3 0.03 0.16 0.12 -0.04 1.64 1.90 2k6qA13 LEU 63 HG -0.01 0.01 -0.08 -0.04 1.64 1.51 2k6qA13 LEU 63 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 2k6qA13 LEU 63 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.63 2k6qA13 ILE 64 H 0.05 0.46 -0.28 -0.55 8.25 7.93 2k6qA13 ILE 64 HA 0.21 -0.05 0.42 -0.75 4.18 4.00 2k6qA13 ILE 64 HB 0.08 0.19 0.16 -0.04 1.89 2.28 2k6qA13 ILE 64 HG12 0.06 0.30 0.21 -0.04 1.49 2.01 2k6qA13 ILE 64 HG13 0.04 -0.08 0.05 -0.04 1.21 1.18 2k6qA13 ILE 64 HG23 0.14 -0.03 0.02 -0.04 0.93 1.02 2k6qA13 ILE 64 HD13 0.06 -0.04 -0.02 -0.04 0.88 0.84 2k6qA13 LYS 65 H 0.04 0.46 -0.24 -0.55 8.42 8.13 2k6qA13 LYS 65 HA 0.03 0.05 0.49 -0.75 4.32 4.13 2k6qA13 LYS 65 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 2k6qA13 LYS 65 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2k6qA13 LYS 65 HG2 0.03 0.11 0.04 -0.04 1.46 1.60 2k6qA13 LYS 65 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.35 2k6qA13 LYS 65 HD2 0.05 -0.00 -0.23 -0.04 1.69 1.47 2k6qA13 LYS 65 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.52 2k6qA13 LYS 65 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2k6qA13 LYS 65 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2k6qA13 ILE 66 H -0.01 0.36 -0.15 -0.55 8.25 7.89 2k6qA13 ILE 66 HA -0.03 0.10 0.47 -0.75 4.18 3.96 2k6qA13 ILE 66 HB -0.05 0.06 0.17 -0.04 1.89 2.03 2k6qA13 ILE 66 HG12 0.00 0.22 -0.05 -0.04 1.49 1.62 2k6qA13 ILE 66 HG13 0.01 -0.06 -0.07 -0.04 1.21 1.05 2k6qA13 ILE 66 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2k6qA13 ILE 66 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2k6qA13 ILE 67 H -0.12 0.70 0.06 -0.55 8.25 8.33 2k6qA13 ILE 67 HA -0.32 0.04 0.37 -0.75 4.18 3.52 2k6qA13 ILE 67 HB -0.13 0.05 0.13 -0.04 1.89 1.90 2k6qA13 ILE 67 HG12 -0.29 0.06 0.03 -0.04 1.49 1.25 2k6qA13 ILE 67 HG13 -0.16 -0.05 -0.07 -0.04 1.21 0.89 2k6qA13 ILE 67 HG23 -0.89 -0.01 -0.16 -0.04 0.93 -0.17 2k6qA13 ILE 67 HD13 -0.70 -0.00 -0.06 -0.04 0.88 0.08 2k6qA13 ARG 68 H -0.35 0.52 -0.14 -0.55 8.46 7.93 2k6qA13 ARG 68 HA -0.68 -0.05 0.29 -0.75 4.34 3.16 2k6qA13 ARG 68 HB2 -0.10 -0.03 0.04 -0.04 1.90 1.77 2k6qA13 ARG 68 HB3 -0.06 -0.00 0.10 -0.04 1.80 1.79 2k6qA13 ARG 68 HG2 -0.04 0.04 0.16 -0.04 1.67 1.79 2k6qA13 ARG 68 HG3 -0.06 0.07 -0.30 -0.04 1.67 1.33 2k6qA13 ARG 68 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.11 2k6qA13 ARG 68 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 2k6qA13 ARG 69 H -0.16 0.13 -1.08 -0.55 8.46 6.81 2k6qA13 ARG 69 HA -0.08 0.04 0.54 -0.75 4.34 4.09 2k6qA13 ARG 69 HB2 -0.06 0.06 0.39 -0.04 1.90 2.24 2k6qA13 ARG 69 HB3 -0.04 -0.10 0.04 -0.04 1.80 1.66 2k6qA13 ARG 69 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.54 2k6qA13 ARG 69 HG3 -0.02 -0.11 -0.01 -0.04 1.67 1.48 2k6qA13 ARG 69 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 2k6qA13 ARG 69 HD3 -0.03 0.01 0.09 -0.04 3.22 3.25 2k6qA13 ARG 70 H -0.17 0.48 -0.06 -0.55 8.46 8.15 2k6qA13 ARG 70 HA -0.05 0.11 0.64 -0.75 4.34 4.28 2k6qA13 ARG 70 HB2 -0.13 0.09 0.25 -0.04 1.90 2.07 2k6qA13 ARG 70 HB3 -0.05 -0.12 -0.01 -0.04 1.80 1.58 2k6qA13 ARG 70 HG2 0.09 -0.11 0.00 -0.04 1.67 1.62 2k6qA13 ARG 70 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 2k6qA13 ARG 70 HD2 -0.05 0.01 -0.26 -0.04 3.22 2.88 2k6qA13 ARG 70 HD3 0.09 -0.09 -0.10 -0.04 3.22 3.08 2k6qA13 LEU 71 H -0.25 0.50 0.06 -0.55 8.37 8.13 2k6qA13 LEU 71 HA -0.12 0.09 0.33 -0.75 4.35 3.89 2k6qA13 LEU 71 HB2 -0.33 -0.02 0.00 -0.04 1.64 1.25 2k6qA13 LEU 71 HB3 -0.16 -0.03 -0.03 -0.04 1.64 1.38 2k6qA13 LEU 71 HG -0.36 -0.02 -0.07 -0.04 1.64 1.16 2k6qA13 LEU 71 HD13 -0.68 -0.04 -0.17 -0.04 0.93 -0.00 2k6qA13 LEU 71 HD23 -0.19 0.00 -0.19 -0.04 0.89 0.47 2k6qA13 GLN 72 H -0.13 0.15 -0.69 -0.55 8.47 7.26 2k6qA13 GLN 72 HA -0.07 0.08 0.28 -0.75 4.36 3.89 2k6qA13 GLN 72 HB2 -0.04 -0.08 0.15 -0.04 2.15 2.14 2k6qA13 GLN 72 HB3 -0.05 0.12 -0.05 -0.04 2.02 2.00 2k6qA13 GLN 72 HG2 -0.05 0.16 -0.70 -0.04 2.40 1.77 2k6qA13 GLN 72 HG3 -0.04 0.08 -0.06 -0.04 2.39 2.32 2k6qA13 GLN 72 HE21 -0.03 0.11 -0.03 -0.04 6.97 6.98 2k6qA13 GLN 72 HE22 -0.02 -0.10 -0.00 -0.04 7.69 7.53 2k6qA13 LEU 73 H -0.09 -0.03 -0.35 -0.55 8.37 7.36 2k6qA13 LEU 73 HA -0.04 0.15 0.44 -0.75 4.35 4.15 2k6qA13 LEU 73 HB2 -0.04 0.08 -0.04 -0.04 1.64 1.59 2k6qA13 LEU 73 HB3 -0.02 -0.16 0.10 -0.04 1.64 1.52 2k6qA13 LEU 73 HG -0.11 -0.04 -0.27 -0.04 1.64 1.18 2k6qA13 LEU 73 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 2k6qA13 LEU 73 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2k6qA13 ASN 74 H -0.02 -0.00 0.15 -0.55 8.53 8.11 2k6qA13 ASN 74 HA -0.02 0.33 0.85 -0.75 4.76 5.17 2k6qA13 ASN 74 HB2 -0.01 -0.16 0.24 -0.04 2.88 2.90 2k6qA13 ASN 74 HB3 -0.01 0.15 0.09 -0.04 2.79 2.98 2k6qA13 ASN 74 HD21 -0.01 0.08 0.04 -0.04 7.03 7.10 2k6qA13 ASN 74 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 2k6qA13 ALA 75 H -0.01 0.16 0.17 -0.55 8.40 8.18 2k6qA13 ALA 75 HA -0.01 0.21 0.53 -0.75 4.34 4.31 2k6qA13 ALA 75 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 2k6qA13 ASN 76 H -0.01 -0.07 -0.20 -0.55 8.53 7.71 2k6qA13 ASN 76 HA -0.00 0.16 0.54 -0.75 4.76 4.70 2k6qA13 ASN 76 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.89 2k6qA13 ASN 76 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 2k6qA13 ASN 76 HD21 0.00 0.03 0.12 -0.04 7.03 7.14 2k6qA13 ASN 76 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2k6qA13 GLN 77 H -0.01 -0.03 -0.34 -0.55 8.47 7.55 2k6qA13 GLN 77 HA -0.00 0.11 0.64 -0.75 4.36 4.35 2k6qA13 GLN 77 HB2 -0.00 0.01 0.03 -0.04 2.15 2.14 2k6qA13 GLN 77 HB3 -0.01 -0.07 0.10 -0.04 2.02 1.99 2k6qA13 GLN 77 HG2 0.00 0.00 -0.10 -0.04 2.40 2.27 2k6qA13 GLN 77 HG3 0.01 0.02 -0.52 -0.04 2.39 1.86 2k6qA13 GLN 77 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.80 2k6qA13 GLN 77 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 2k6qA13 ALA 78 H -0.02 0.15 0.16 -0.55 8.40 8.14 2k6qA13 ALA 78 HA -0.13 0.22 0.91 -0.75 4.34 4.59 2k6qA13 ALA 78 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 2k6qA13 PHE 79 H -0.20 0.26 0.12 -0.55 8.34 7.97 2k6qA13 PHE 79 HA -0.11 0.15 0.84 -0.75 4.62 4.75 2k6qA13 PHE 79 HB2 -0.09 0.03 -0.12 -0.04 3.15 2.93 2k6qA13 PHE 79 HB3 -0.16 0.05 0.01 -0.04 3.06 2.91 2k6qA13 PHE 79 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.13 2k6qA13 PHE 79 HE2 -0.05 0.09 -0.08 -0.04 7.38 7.29 2k6qA13 PHE 79 HZ -0.07 -0.04 -0.05 -0.04 7.32 7.12 2k6qA13 PHE 80 H -0.09 0.55 0.27 -0.55 8.34 8.52 2k6qA13 PHE 80 HA -0.68 0.09 0.80 -0.75 4.62 4.08 2k6qA13 PHE 80 HB2 -0.14 0.04 -0.13 -0.04 3.15 2.88 2k6qA13 PHE 80 HB3 -0.14 0.05 -0.31 -0.04 3.06 2.62 2k6qA13 PHE 80 HD2 -0.13 -0.05 -0.34 -0.04 7.28 6.72 2k6qA13 PHE 80 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.25 2k6qA13 PHE 80 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2k6qA13 LEU 81 H -0.25 0.15 0.15 -0.55 8.37 7.87 2k6qA13 LEU 81 HA 0.08 0.16 0.94 -0.75 4.35 4.76 2k6qA13 LEU 81 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.60 2k6qA13 LEU 81 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2k6qA13 LEU 81 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2k6qA13 LEU 81 HD13 0.08 0.01 -0.27 -0.04 0.93 0.72 2k6qA13 LEU 81 HD23 0.24 0.00 -0.12 -0.04 0.89 0.97 2k6qA13 LEU 82 H 0.06 0.82 0.36 -0.55 8.37 9.05 2k6qA13 LEU 82 HA 0.03 0.18 0.63 -0.75 4.35 4.44 2k6qA13 LEU 82 HB2 0.03 0.24 0.16 -0.04 1.64 2.03 2k6qA13 LEU 82 HB3 0.09 -0.17 -0.27 -0.04 1.64 1.25 2k6qA13 LEU 82 HG 0.10 0.01 -0.23 -0.04 1.64 1.48 2k6qA13 LEU 82 HD13 0.20 -0.05 -0.36 -0.04 0.93 0.68 2k6qA13 LEU 82 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 2k6qA13 VAL 83 H -0.08 0.62 0.18 -0.55 8.24 8.41 2k6qA13 VAL 83 HA -0.09 -0.03 0.58 -0.75 4.13 3.84 2k6qA13 VAL 83 HB -0.06 0.19 0.13 -0.04 2.12 2.34 2k6qA13 VAL 83 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 2k6qA13 VAL 83 HG23 0.02 -0.03 -0.10 -0.04 0.95 0.80 2k6qA13 ASN 84 H -0.09 0.19 0.40 -0.55 8.53 8.49 2k6qA13 ASN 84 HA -0.00 0.35 0.53 -0.75 4.76 4.89 2k6qA13 ASN 84 HB2 -0.11 -0.02 -0.45 -0.04 2.88 2.26 2k6qA13 ASN 84 HB3 0.10 0.02 0.20 -0.04 2.79 3.06 2k6qA13 ASN 84 HD21 0.09 0.02 0.07 -0.04 7.03 7.17 2k6qA13 ASN 84 HD22 0.09 -0.03 0.14 -0.04 7.74 7.90 2k6qA13 GLY 85 H -0.12 0.09 -0.86 -0.55 8.43 6.98 2k6qA13 GLY 85 HA2 0.08 -0.06 0.18 -0.51 4.01 3.69 2k6qA13 GLY 85 HA3 0.09 0.19 0.68 -0.51 4.01 4.46 2k6qA13 HIS 86 H -0.37 0.37 -0.43 -0.55 8.41 7.43 2k6qA13 HIS 86 HA 0.11 0.11 0.88 -0.75 4.63 4.98 2k6qA13 HIS 86 HB2 0.01 0.01 0.06 -0.04 3.26 3.31 2k6qA13 HIS 86 HB3 0.03 0.02 -0.13 -0.04 3.20 3.08 2k6qA13 HIS 86 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.83 2k6qA13 HIS 86 HE1 0.04 -0.14 -0.03 -0.04 7.75 7.58 2k6qA13 SER 87 H 0.12 0.14 0.16 -0.55 8.46 8.33 2k6qA13 SER 87 HA 0.06 0.16 0.52 -0.75 4.49 4.47 2k6qA13 SER 87 HB2 -0.03 -0.18 0.26 -0.04 3.95 3.97 2k6qA13 SER 87 HB3 -0.02 0.25 0.27 -0.04 3.93 4.40 2k6qA13 MET 88 H 0.04 0.11 0.25 -0.55 8.47 8.32 2k6qA13 MET 88 HA 0.10 0.34 0.93 -0.75 4.52 5.12 2k6qA13 MET 88 HB2 0.05 -0.11 0.13 -0.04 2.15 2.18 2k6qA13 MET 88 HB3 0.06 0.05 0.05 -0.04 2.03 2.15 2k6qA13 MET 88 HG2 0.03 -0.03 0.01 -0.04 2.63 2.61 2k6qA13 MET 88 HG3 0.03 0.18 0.18 -0.04 2.56 2.91 2k6qA13 MET 88 HE3 0.03 0.04 0.14 -0.04 2.10 2.28 2k6qA13 VAL 89 H 0.02 0.02 -0.05 -0.55 8.24 7.68 2k6qA13 VAL 89 HA 0.02 -0.06 0.39 -0.75 4.13 3.72 2k6qA13 VAL 89 HB -0.02 -0.02 0.14 -0.04 2.12 2.17 2k6qA13 VAL 89 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 2k6qA13 VAL 89 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 2k6qA13 SER 90 H 0.02 0.06 0.21 -0.55 8.46 8.20 2k6qA13 SER 90 HA 0.01 0.02 0.30 -0.75 4.49 4.06 2k6qA13 SER 90 HB2 0.00 -0.03 0.12 -0.04 3.95 4.01 2k6qA13 SER 90 HB3 0.00 -0.03 -0.40 -0.04 3.93 3.46 2k6qA13 VAL 91 H 0.02 -0.02 0.04 -0.55 8.24 7.73 2k6qA13 VAL 91 HA 0.03 0.02 0.38 -0.75 4.13 3.81 2k6qA13 VAL 91 HB 0.03 0.06 0.09 -0.04 2.12 2.26 2k6qA13 VAL 91 HG13 0.02 -0.01 0.08 -0.04 0.97 1.03 2k6qA13 VAL 91 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.88 2k6qA13 SER 92 H 0.02 0.08 0.33 -0.55 8.46 8.35 2k6qA13 SER 92 HA 0.01 0.15 0.91 -0.75 4.49 4.81 2k6qA13 SER 92 HB2 0.01 0.10 -0.03 -0.04 3.95 3.99 2k6qA13 SER 92 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 2k6qA13 THR 93 H 0.03 0.01 0.16 -0.55 8.28 7.94 2k6qA13 THR 93 HA 0.03 0.33 0.99 -0.75 4.39 4.98 2k6qA13 THR 93 HB 0.04 -0.06 0.06 -0.04 4.32 4.33 2k6qA13 THR 93 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 2k6qA13 PRO 94 HA 0.03 0.04 0.77 -0.51 4.44 4.77 2k6qA13 PRO 94 HB2 0.04 -0.10 0.09 -0.04 2.28 2.26 2k6qA13 PRO 94 HB3 0.02 0.21 0.11 -0.04 2.02 2.32 2k6qA13 PRO 94 HG2 0.04 -0.00 0.13 -0.04 2.03 2.15 2k6qA13 PRO 94 HG3 0.02 0.17 0.09 -0.04 2.03 2.27 2k6qA13 PRO 94 HD2 0.04 0.09 0.26 -0.04 3.68 4.02 2k6qA13 PRO 94 HD3 0.02 0.31 0.26 -0.04 3.65 4.20 2k6qA13 ILE 95 H 0.04 0.23 0.14 -0.55 8.25 8.12 2k6qA13 ILE 95 HA 0.07 0.04 0.29 -0.75 4.18 3.83 2k6qA13 ILE 95 HB 0.04 -0.10 -0.14 -0.04 1.89 1.66 2k6qA13 ILE 95 HG12 0.03 0.09 -0.13 -0.04 1.49 1.44 2k6qA13 ILE 95 HG13 0.08 -0.00 0.03 -0.04 1.21 1.27 2k6qA13 ILE 95 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 2k6qA13 ILE 95 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2k6qA13 SER 96 H 0.05 0.02 -0.66 -0.55 8.46 7.32 2k6qA13 SER 96 HA 0.01 0.16 0.36 -0.75 4.49 4.27 2k6qA13 SER 96 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 2k6qA13 SER 96 HB3 0.04 -0.05 0.01 -0.04 3.93 3.88 2k6qA13 GLU 97 H 0.07 0.31 -0.07 -0.55 8.60 8.36 2k6qA13 GLU 97 HA 0.09 0.20 0.64 -0.75 4.29 4.46 2k6qA13 GLU 97 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 2k6qA13 GLU 97 HB3 0.05 0.05 -0.02 -0.04 1.99 2.04 2k6qA13 GLU 97 HG2 0.05 -0.11 -0.03 -0.04 2.34 2.21 2k6qA13 GLU 97 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2k6qA13 VAL 98 H 0.08 0.60 -0.01 -0.55 8.24 8.36 2k6qA13 VAL 98 HA 0.08 0.10 0.24 -0.75 4.13 3.79 2k6qA13 VAL 98 HB 0.09 -0.06 -0.07 -0.04 2.12 2.05 2k6qA13 VAL 98 HG13 0.10 0.01 -0.12 -0.04 0.97 0.91 2k6qA13 VAL 98 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.82 2k6qA13 TYR 99 H 0.22 0.29 -0.72 -0.55 8.29 7.54 2k6qA13 TYR 99 HA 0.05 0.00 0.55 -0.75 4.56 4.41 2k6qA13 TYR 99 HB2 0.04 -0.08 0.04 -0.04 3.06 3.01 2k6qA13 TYR 99 HB3 0.03 0.21 0.09 -0.04 2.98 3.28 2k6qA13 TYR 99 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 2k6qA13 TYR 99 HE2 0.01 0.03 0.06 -0.04 6.85 6.90 2k6qA13 GLU 100 H 0.22 0.20 -0.24 -0.55 8.60 8.24 2k6qA13 GLU 100 HA -0.04 0.11 0.59 -0.75 4.29 4.19 2k6qA13 GLU 100 HB2 0.11 -0.03 0.16 -0.04 2.09 2.29 2k6qA13 GLU 100 HB3 0.22 0.23 0.24 -0.04 1.99 2.63 2k6qA13 GLU 100 HG2 0.08 0.15 0.05 -0.04 2.34 2.58 2k6qA13 GLU 100 HG3 0.06 -0.03 -0.14 -0.04 2.34 2.19 2k6qA13 SER 101 H 0.05 0.18 -0.60 -0.55 8.46 7.54 2k6qA13 SER 101 HA 0.02 0.20 0.87 -0.75 4.49 4.83 2k6qA13 SER 101 HB2 0.05 0.01 -0.12 -0.04 3.95 3.86 2k6qA13 SER 101 HB3 0.04 -0.04 0.07 -0.04 3.93 3.95 2k6qA13 GLU 102 H -0.03 0.03 -0.36 -0.55 8.60 7.69 2k6qA13 GLU 102 HA 0.05 0.17 0.88 -0.75 4.29 4.64 2k6qA13 GLU 102 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 2k6qA13 GLU 102 HB3 0.08 -0.12 0.01 -0.04 1.99 1.92 2k6qA13 GLU 102 HG2 0.09 0.03 -0.64 -0.04 2.34 1.78 2k6qA13 GLU 102 HG3 0.12 -0.07 -0.06 -0.04 2.34 2.29 2k6qA13 ARG 103 H -0.19 0.45 0.20 -0.55 8.46 8.36 2k6qA13 ARG 103 HA -0.08 -0.06 0.21 -0.75 4.34 3.65 2k6qA13 ARG 103 HB2 -0.36 -0.15 -0.10 -0.04 1.90 1.25 2k6qA13 ARG 103 HB3 -1.09 0.04 0.05 -0.04 1.80 0.76 2k6qA13 ARG 103 HG2 -0.53 -0.04 0.01 -0.04 1.67 1.06 2k6qA13 ARG 103 HG3 -0.20 -0.17 -0.04 -0.04 1.67 1.21 2k6qA13 ARG 103 HD2 -0.06 -0.06 -0.63 -0.04 3.22 2.44 2k6qA13 ARG 103 HD3 -0.12 0.02 -0.17 -0.04 3.22 2.91 2k6qA13 ASP 104 H 0.14 -0.01 0.16 -0.55 8.40 8.14 2k6qA13 ASP 104 HA 0.10 0.36 0.87 -0.75 4.63 5.21 2k6qA13 ASP 104 HB2 0.43 0.01 0.17 -0.04 2.71 3.29 2k6qA13 ASP 104 HB3 0.44 -0.20 0.19 -0.04 2.70 3.09 2k6qA13 GLU 105 H 0.20 0.15 0.14 -0.55 8.60 8.55 2k6qA13 GLU 105 HA 0.08 0.14 0.30 -0.75 4.29 4.06 2k6qA13 GLU 105 HB2 0.26 -0.08 0.08 -0.04 2.09 2.31 2k6qA13 GLU 105 HB3 0.10 0.06 0.04 -0.04 1.99 2.15 2k6qA13 GLU 105 HG2 0.09 0.06 0.07 -0.04 2.34 2.52 2k6qA13 GLU 105 HG3 0.14 -0.04 0.13 -0.04 2.34 2.53 2k6qA13 ASP 106 H 0.23 -0.03 -0.24 -0.55 8.40 7.81 2k6qA13 ASP 106 HA -0.18 0.05 0.30 -0.75 4.63 4.05 2k6qA13 ASP 106 HB2 -0.24 0.09 -0.16 -0.04 2.71 2.36 2k6qA13 ASP 106 HB3 -1.41 -0.03 0.01 -0.04 2.70 1.22 2k6qA13 GLY 107 H 0.08 -0.07 -0.24 -0.55 8.43 7.65 2k6qA13 GLY 107 HA2 -0.05 0.11 0.21 -0.51 4.01 3.77 2k6qA13 GLY 107 HA3 -0.00 0.21 0.76 -0.51 4.01 4.47 2k6qA13 PHE 108 H 0.16 -0.09 0.04 -0.55 8.34 7.90 2k6qA13 PHE 108 HA 0.01 0.28 0.91 -0.75 4.62 5.07 2k6qA13 PHE 108 HB2 -0.08 -0.04 -0.16 -0.04 3.15 2.83 2k6qA13 PHE 108 HB3 -0.58 -0.03 -0.14 -0.04 3.06 2.28 2k6qA13 PHE 108 HD2 -0.05 -0.01 -0.11 -0.04 7.28 7.07 2k6qA13 PHE 108 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.21 2k6qA13 PHE 108 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 2k6qA13 LEU 109 H 0.33 0.36 0.10 -0.55 8.37 8.61 2k6qA13 LEU 109 HA -0.02 0.10 0.60 -0.75 4.35 4.28 2k6qA13 LEU 109 HB2 0.29 0.40 0.38 -0.04 1.64 2.67 2k6qA13 LEU 109 HB3 0.09 -0.13 0.00 -0.04 1.64 1.56 2k6qA13 LEU 109 HG 0.34 0.02 0.02 -0.04 1.64 1.99 2k6qA13 LEU 109 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 2k6qA13 LEU 109 HD23 -0.32 -0.02 0.03 -0.04 0.89 0.53 2k6qA13 TYR 110 H 0.12 0.23 0.13 -0.55 8.29 8.22 2k6qA13 TYR 110 HA -0.04 0.30 1.04 -0.75 4.56 5.10 2k6qA13 TYR 110 HB2 0.02 0.02 0.20 -0.04 3.06 3.26 2k6qA13 TYR 110 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 2k6qA13 TYR 110 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 2k6qA13 TYR 110 HE2 0.20 -0.07 -0.06 -0.04 6.85 6.88 2k6qA13 MET 111 H 0.01 0.58 0.21 -0.55 8.47 8.73 2k6qA13 MET 111 HA 0.01 0.04 1.11 -0.75 4.52 4.92 2k6qA13 MET 111 HB2 0.01 -0.01 -0.11 -0.04 2.15 2.00 2k6qA13 MET 111 HB3 -0.01 0.19 0.07 -0.04 2.03 2.24 2k6qA13 MET 111 HG2 0.01 0.02 -0.34 -0.04 2.63 2.28 2k6qA13 MET 111 HG3 0.02 -0.03 -0.36 -0.04 2.56 2.15 2k6qA13 MET 111 HE3 0.06 -0.00 -0.15 -0.04 2.10 1.96 2k6qA13 VAL 112 H 0.01 0.47 0.36 -0.55 8.24 8.53 2k6qA13 VAL 112 HA 0.00 0.26 1.08 -0.75 4.13 4.73 2k6qA13 VAL 112 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 2k6qA13 VAL 112 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2k6qA13 VAL 112 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 2k6qA13 TYR 113 H -0.06 0.67 0.40 -0.55 8.29 8.75 2k6qA13 TYR 113 HA 0.06 0.20 1.21 -0.75 4.56 5.29 2k6qA13 TYR 113 HB2 0.28 0.00 0.03 -0.04 3.06 3.33 2k6qA13 TYR 113 HB3 0.06 -0.04 -0.05 -0.04 2.98 2.92 2k6qA13 TYR 113 HD2 0.10 0.00 -0.37 -0.04 7.15 6.84 2k6qA13 TYR 113 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.70 2k6qA13 ALA 114 H 0.19 0.83 0.48 -0.55 8.40 9.36 2k6qA13 ALA 114 HA 0.10 0.12 0.53 -0.75 4.34 4.33 2k6qA13 ALA 114 HB3 -0.22 0.00 -0.06 -0.04 1.41 1.09 2k6qA13 SER 115 H -0.02 0.16 0.15 -0.55 8.46 8.20 2k6qA13 SER 115 HA 0.05 0.16 0.57 -0.75 4.49 4.52 2k6qA13 SER 115 HB2 0.04 0.16 0.28 -0.04 3.95 4.38 2k6qA13 SER 115 HB3 0.00 -0.08 0.23 -0.04 3.93 4.04 2k6qA13 GLN 116 H 0.11 0.35 -0.85 -0.55 8.47 7.53 2k6qA13 GLN 116 HA 0.15 0.15 0.70 -0.75 4.36 4.60 2k6qA13 GLN 116 HB2 -0.27 -0.01 -0.24 -0.04 2.15 1.59 2k6qA13 GLN 116 HB3 -0.17 -0.05 -0.10 -0.04 2.02 1.65 2k6qA13 GLN 116 HG2 0.06 -0.18 0.08 -0.04 2.40 2.31 2k6qA13 GLN 116 HG3 0.01 0.23 0.06 -0.04 2.39 2.65 2k6qA13 GLN 116 HE21 0.05 0.00 0.00 -0.04 6.97 6.99 2k6qA13 GLN 116 HE22 0.06 0.08 0.01 -0.04 7.69 7.79 2k6qA13 GLU 117 H -0.47 0.13 0.12 -0.55 8.60 7.84 2k6qA13 GLU 117 HA -0.12 0.26 0.85 -0.75 4.29 4.53 2k6qA13 GLU 117 HB2 -0.74 0.01 -0.02 -0.04 2.09 1.30 2k6qA13 GLU 117 HB3 -2.88 0.05 -0.02 -0.04 1.99 -0.91 2k6qA13 GLU 117 HG2 -0.43 0.07 -0.15 -0.04 2.34 1.79 2k6qA13 GLU 117 HG3 -0.22 -0.08 0.21 -0.04 2.34 2.21 2k6qA13 THR 118 H -0.09 -0.08 0.14 -0.55 8.28 7.70 2k6qA13 THR 118 HA -0.13 0.26 0.83 -0.75 4.39 4.59 2k6qA13 THR 118 HB -0.12 0.08 0.01 -0.04 4.32 4.24 2k6qA13 THR 118 HG23 -0.15 -0.01 -0.04 -0.04 1.22 0.98 2k6qA13 PHE 119 H 0.34 -0.10 -0.07 -0.55 8.34 7.95 2k6qA13 PHE 119 HA -0.04 0.09 0.31 -0.75 4.62 4.22 2k6qA13 PHE 119 HB2 -0.01 0.08 -0.02 -0.04 3.15 3.16 2k6qA13 PHE 119 HB3 -0.09 -0.09 0.01 -0.04 3.06 2.84 2k6qA13 PHE 119 HD2 0.04 -0.09 -0.31 -0.04 7.28 6.88 2k6qA13 PHE 119 HE2 0.07 0.01 -0.16 -0.04 7.38 7.26 2k6qA13 PHE 119 HZ 0.08 0.33 -0.02 -0.04 7.32 7.67 2k6qA13 GLY 120 H -1.21 -0.04 -0.67 -0.55 8.43 5.97 2k6qA13 GLY 120 HA2 -0.69 0.06 0.07 -0.51 4.01 2.94 2k6qA13 GLY 120 HA3 -0.56 0.03 0.06 -0.51 4.01 3.03