============================================================================= 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 -5.897 -7.847 -5.987 -99.200 -91.000 PHE 14 1.000 2.893 -17.031 1.274 -99.200 -91.000 HIS 28 0.900 13.023 -2.971 -10.840 -99.200 -91.000 TYR 39 0.840 -12.709 -0.007 3.066 -99.200 -91.000 PHE 53 1.000 1.344 1.221 -7.162 -99.200 -91.000 HIS 58 0.900 16.425 7.157 -1.985 -99.200 -91.000 PHE 80 1.000 -3.645 8.419 -1.205 -99.200 -91.000 PHE 81 1.000 -6.315 10.538 5.184 -99.200 -91.000 HIS 87 0.900 -1.069 -1.113 9.941 -99.200 -91.000 TYR 100 0.840 9.703 -5.508 2.285 -99.200 -91.000 PHE 109 1.000 4.119 -7.531 -4.520 -99.200 -91.000 TYR 111 0.840 0.265 -8.901 0.870 -99.200 -91.000 TYR 114 0.840 -6.591 3.037 -3.635 -99.200 -91.000 PHE 120 1.000 -10.732 1.340 7.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6qA3 SER 0 HA -0.00 -0.03 0.16 -0.75 4.49 3.86 2k6qA3 SER 0 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2k6qA3 SER 0 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.83 2k6qA3 MET 1 H -0.01 0.25 -0.02 -0.55 8.47 8.15 2k6qA3 MET 1 HA -0.01 0.21 0.96 -0.75 4.52 4.92 2k6qA3 MET 1 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2k6qA3 MET 1 HB3 -0.01 -0.04 -0.02 -0.04 2.03 1.91 2k6qA3 MET 1 HG2 -0.01 0.09 -0.32 -0.04 2.63 2.35 2k6qA3 MET 1 HG3 -0.00 -0.01 -0.17 -0.04 2.56 2.33 2k6qA3 MET 1 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 2k6qA3 PRO 2 HA -0.01 0.12 0.55 -0.51 4.44 4.59 2k6qA3 PRO 2 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.23 2k6qA3 PRO 2 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2k6qA3 PRO 2 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2k6qA3 PRO 2 HG3 -0.01 0.05 0.02 -0.04 2.03 2.04 2k6qA3 PRO 2 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 2k6qA3 PRO 2 HD3 -0.01 0.27 -0.19 -0.04 3.65 3.68 2k6qA3 SER 3 H -0.02 0.23 0.00 -0.55 8.46 8.13 2k6qA3 SER 3 HA -0.02 0.09 0.39 -0.75 4.49 4.19 2k6qA3 SER 3 HB2 -0.02 0.17 -0.29 -0.04 3.95 3.77 2k6qA3 SER 3 HB3 -0.02 -0.06 -0.08 -0.04 3.93 3.73 2k6qA3 GLU 4 H -0.03 0.25 0.11 -0.55 8.60 8.38 2k6qA3 GLU 4 HA -0.04 0.15 1.03 -0.75 4.29 4.67 2k6qA3 GLU 4 HB2 -0.04 0.03 -0.03 -0.04 2.09 2.01 2k6qA3 GLU 4 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 2k6qA3 GLU 4 HG2 -0.08 -0.04 -0.02 -0.04 2.34 2.16 2k6qA3 GLU 4 HG3 -0.10 0.26 -0.17 -0.04 2.34 2.29 2k6qA3 LYS 5 H -0.05 0.11 0.11 -0.55 8.42 8.03 2k6qA3 LYS 5 HA -0.04 0.09 0.34 -0.75 4.32 3.95 2k6qA3 LYS 5 HB2 -0.06 0.04 0.11 -0.04 1.87 1.91 2k6qA3 LYS 5 HB3 -0.05 -0.22 0.18 -0.04 1.79 1.66 2k6qA3 LYS 5 HG2 -0.03 0.02 0.04 -0.04 1.46 1.44 2k6qA3 LYS 5 HG3 -0.03 0.04 0.04 -0.04 1.46 1.46 2k6qA3 LYS 5 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.62 2k6qA3 LYS 5 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.47 2k6qA3 LYS 5 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2k6qA3 LYS 5 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2k6qA3 THR 6 H -0.04 0.06 0.26 -0.55 8.28 8.01 2k6qA3 THR 6 HA -0.06 0.35 0.96 -0.75 4.39 4.88 2k6qA3 THR 6 HB 0.01 0.19 0.06 -0.04 4.32 4.53 2k6qA3 THR 6 HG23 -0.02 -0.01 0.10 -0.04 1.22 1.25 2k6qA3 PHE 7 H 0.25 0.28 0.13 -0.55 8.34 8.45 2k6qA3 PHE 7 HA 0.04 -0.01 0.29 -0.75 4.62 4.18 2k6qA3 PHE 7 HB2 0.05 -0.01 0.05 -0.04 3.15 3.21 2k6qA3 PHE 7 HB3 0.06 0.07 -0.00 -0.04 3.06 3.15 2k6qA3 PHE 7 HD2 0.01 -0.02 0.05 -0.04 7.28 7.27 2k6qA3 PHE 7 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2k6qA3 PHE 7 HZ 0.01 0.05 -0.00 -0.04 7.32 7.34 2k6qA3 LYS 8 H 0.12 -0.10 -0.69 -0.55 8.42 7.20 2k6qA3 LYS 8 HA 0.10 0.17 0.53 -0.75 4.32 4.36 2k6qA3 LYS 8 HB2 -0.19 0.05 0.02 -0.04 1.87 1.71 2k6qA3 LYS 8 HB3 -0.12 -0.01 -0.01 -0.04 1.79 1.61 2k6qA3 LYS 8 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.37 2k6qA3 LYS 8 HG3 -0.01 -0.24 -0.01 -0.04 1.46 1.15 2k6qA3 LYS 8 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 2k6qA3 LYS 8 HD3 -0.07 0.05 -0.34 -0.04 1.68 1.28 2k6qA3 LYS 8 HE2 -0.16 0.01 -0.04 -0.04 2.99 2.76 2k6qA3 LYS 8 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.79 2k6qA3 GLN 9 H 0.01 0.03 -0.08 -0.55 8.47 7.89 2k6qA3 GLN 9 HA -0.01 0.20 0.76 -0.75 4.36 4.56 2k6qA3 GLN 9 HB2 -0.02 -0.37 0.27 -0.04 2.15 1.98 2k6qA3 GLN 9 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 2k6qA3 GLN 9 HG2 -0.04 0.09 -0.07 -0.04 2.40 2.35 2k6qA3 GLN 9 HG3 -0.03 -0.08 -0.02 -0.04 2.39 2.22 2k6qA3 GLN 9 HE21 -0.03 -0.19 0.08 -0.04 6.97 6.79 2k6qA3 GLN 9 HE22 -0.03 0.07 0.00 -0.04 7.69 7.69 2k6qA3 ARG 10 H -0.03 0.10 0.12 -0.55 8.46 8.10 2k6qA3 ARG 10 HA -0.03 -0.00 0.25 -0.75 4.34 3.80 2k6qA3 ARG 10 HB2 -0.10 -0.09 -0.13 -0.04 1.90 1.54 2k6qA3 ARG 10 HB3 -0.12 -0.08 -0.21 -0.04 1.80 1.34 2k6qA3 ARG 10 HG2 -0.13 0.02 -0.13 -0.04 1.67 1.38 2k6qA3 ARG 10 HG3 -0.05 0.03 -0.33 -0.04 1.67 1.27 2k6qA3 ARG 10 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 2k6qA3 ARG 10 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2k6qA3 ARG 11 H 0.01 0.04 -0.22 -0.55 8.46 7.74 2k6qA3 ARG 11 HA 0.05 -0.07 0.29 -0.75 4.34 3.85 2k6qA3 ARG 11 HB2 0.15 0.25 0.10 -0.04 1.90 2.36 2k6qA3 ARG 11 HB3 0.16 -0.01 -0.11 -0.04 1.80 1.80 2k6qA3 ARG 11 HG2 0.15 0.01 -0.04 -0.04 1.67 1.75 2k6qA3 ARG 11 HG3 0.08 -0.02 -0.01 -0.04 1.67 1.68 2k6qA3 ARG 11 HD2 0.13 -0.03 0.04 -0.04 3.22 3.32 2k6qA3 ARG 11 HD3 0.17 0.01 -0.02 -0.04 3.22 3.34 2k6qA3 SER 12 H 0.06 0.03 0.25 -0.55 8.46 8.26 2k6qA3 SER 12 HA 0.10 0.21 0.46 -0.75 4.49 4.50 2k6qA3 SER 12 HB2 0.05 0.14 0.22 -0.04 3.95 4.32 2k6qA3 SER 12 HB3 0.07 -0.21 0.16 -0.04 3.93 3.91 2k6qA3 PHE 13 H 0.25 0.24 0.25 -0.55 8.34 8.52 2k6qA3 PHE 13 HA 0.09 0.13 0.41 -0.75 4.62 4.50 2k6qA3 PHE 13 HB2 0.04 0.10 0.24 -0.04 3.15 3.48 2k6qA3 PHE 13 HB3 0.04 -0.03 0.08 -0.04 3.06 3.12 2k6qA3 PHE 13 HD2 0.06 0.06 0.06 -0.04 7.28 7.42 2k6qA3 PHE 13 HE2 0.07 0.01 0.04 -0.04 7.38 7.45 2k6qA3 PHE 13 HZ 0.06 -0.14 0.06 -0.04 7.32 7.25 2k6qA3 GLU 14 H 0.15 0.09 -0.25 -0.55 8.60 8.04 2k6qA3 GLU 14 HA -0.02 0.11 0.41 -0.75 4.29 4.04 2k6qA3 GLU 14 HB2 0.07 -0.05 0.06 -0.04 2.09 2.14 2k6qA3 GLU 14 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 2k6qA3 GLU 14 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 2k6qA3 GLU 14 HG3 0.09 -0.03 0.02 -0.04 2.34 2.38 2k6qA3 GLN 15 H 0.07 0.14 -0.25 -0.55 8.47 7.88 2k6qA3 GLN 15 HA 0.04 0.06 0.39 -0.75 4.36 4.09 2k6qA3 GLN 15 HB2 0.08 0.15 0.12 -0.04 2.15 2.46 2k6qA3 GLN 15 HB3 0.06 -0.00 0.00 -0.04 2.02 2.04 2k6qA3 GLN 15 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 2k6qA3 GLN 15 HG3 0.04 -0.03 0.07 -0.04 2.39 2.44 2k6qA3 GLN 15 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.87 2k6qA3 GLN 15 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2k6qA3 ARG 16 H 0.08 0.47 -0.33 -0.55 8.46 8.13 2k6qA3 ARG 16 HA 0.14 0.06 0.48 -0.75 4.34 4.27 2k6qA3 ARG 16 HB2 0.21 0.04 -0.03 -0.04 1.90 2.08 2k6qA3 ARG 16 HB3 0.10 0.10 0.15 -0.04 1.80 2.11 2k6qA3 ARG 16 HG2 0.08 0.05 -0.29 -0.04 1.67 1.47 2k6qA3 ARG 16 HG3 0.37 -0.05 -0.17 -0.04 1.67 1.77 2k6qA3 ARG 16 HD2 0.39 0.01 -0.02 -0.04 3.22 3.57 2k6qA3 ARG 16 HD3 0.37 -0.09 -0.10 -0.04 3.22 3.35 2k6qA3 VAL 17 H -0.14 0.73 0.17 -0.55 8.24 8.46 2k6qA3 VAL 17 HA -0.12 0.25 0.43 -0.75 4.13 3.94 2k6qA3 VAL 17 HB -0.14 0.00 0.13 -0.04 2.12 2.07 2k6qA3 VAL 17 HG13 -0.10 -0.00 0.03 -0.04 0.97 0.86 2k6qA3 VAL 17 HG23 -0.55 -0.05 0.06 -0.04 0.95 0.37 2k6qA3 GLU 18 H -0.02 0.24 -0.88 -0.55 8.60 7.40 2k6qA3 GLU 18 HA -0.03 0.07 0.62 -0.75 4.29 4.20 2k6qA3 GLU 18 HB2 -0.01 0.16 0.09 -0.04 2.09 2.30 2k6qA3 GLU 18 HB3 0.01 0.08 0.05 -0.04 1.99 2.08 2k6qA3 GLU 18 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.23 2k6qA3 GLU 18 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2k6qA3 ASP 19 H 0.02 0.39 0.03 -0.55 8.40 8.28 2k6qA3 ASP 19 HA 0.01 -0.01 0.41 -0.75 4.63 4.28 2k6qA3 ASP 19 HB2 0.08 0.14 0.24 -0.04 2.71 3.14 2k6qA3 ASP 19 HB3 0.11 0.03 0.11 -0.04 2.70 2.91 2k6qA3 VAL 20 H -0.09 0.57 -0.36 -0.55 8.24 7.81 2k6qA3 VAL 20 HA -0.31 0.01 0.51 -0.75 4.13 3.59 2k6qA3 VAL 20 HB -0.14 0.15 0.00 -0.04 2.12 2.10 2k6qA3 VAL 20 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 2k6qA3 VAL 20 HG23 -0.58 -0.04 -0.28 -0.04 0.95 0.01 2k6qA3 ARG 21 H -0.07 0.32 -0.23 -0.55 8.46 7.94 2k6qA3 ARG 21 HA -0.04 0.04 0.33 -0.75 4.34 3.91 2k6qA3 ARG 21 HB2 -0.03 0.12 0.28 -0.04 1.90 2.23 2k6qA3 ARG 21 HB3 -0.03 0.11 0.14 -0.04 1.80 1.99 2k6qA3 ARG 21 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.48 2k6qA3 ARG 21 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 2k6qA3 ARG 21 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.13 2k6qA3 ARG 21 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 2k6qA3 LEU 22 H -0.04 0.33 -0.53 -0.55 8.37 7.58 2k6qA3 LEU 22 HA -0.02 0.06 0.43 -0.75 4.35 4.07 2k6qA3 LEU 22 HB2 -0.02 0.16 0.13 -0.04 1.64 1.86 2k6qA3 LEU 22 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2k6qA3 LEU 22 HG -0.01 0.11 0.04 -0.04 1.64 1.74 2k6qA3 LEU 22 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2k6qA3 LEU 22 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2k6qA3 ILE 23 H -0.06 0.31 0.02 -0.55 8.25 7.97 2k6qA3 ILE 23 HA 0.08 -0.09 0.36 -0.75 4.18 3.78 2k6qA3 ILE 23 HB -0.14 0.05 0.19 -0.04 1.89 1.95 2k6qA3 ILE 23 HG12 -0.14 -0.04 -0.02 -0.04 1.49 1.25 2k6qA3 ILE 23 HG13 -0.10 0.02 0.06 -0.04 1.21 1.15 2k6qA3 ILE 23 HG23 -0.17 0.07 -0.11 -0.04 0.93 0.67 2k6qA3 ILE 23 HD13 -0.09 -0.02 -0.01 -0.04 0.88 0.72 2k6qA3 ARG 24 H -0.05 0.43 -0.91 -0.55 8.46 7.38 2k6qA3 ARG 24 HA -0.04 0.14 0.46 -0.75 4.34 4.15 2k6qA3 ARG 24 HB2 -0.04 0.07 0.04 -0.04 1.90 1.92 2k6qA3 ARG 24 HB3 -0.03 -0.07 -0.05 -0.04 1.80 1.61 2k6qA3 ARG 24 HG2 -0.07 0.01 -0.11 -0.04 1.67 1.46 2k6qA3 ARG 24 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.50 2k6qA3 ARG 24 HD2 -0.06 0.11 0.05 -0.04 3.22 3.28 2k6qA3 ARG 24 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.17 2k6qA3 GLU 25 H -0.02 0.48 0.11 -0.55 8.60 8.63 2k6qA3 GLU 25 HA -0.03 0.08 0.70 -0.75 4.29 4.30 2k6qA3 GLU 25 HB2 -0.02 -0.10 0.16 -0.04 2.09 2.09 2k6qA3 GLU 25 HB3 -0.02 0.08 0.15 -0.04 1.99 2.15 2k6qA3 GLU 25 HG2 -0.02 0.15 0.16 -0.04 2.34 2.59 2k6qA3 GLU 25 HG3 -0.02 -0.06 -0.21 -0.04 2.34 2.00 2k6qA3 GLN 26 H -0.01 0.23 -0.40 -0.55 8.47 7.75 2k6qA3 GLN 26 HA -0.11 0.17 0.97 -0.75 4.36 4.63 2k6qA3 GLN 26 HB2 0.14 -0.06 -0.08 -0.04 2.15 2.10 2k6qA3 GLN 26 HB3 -0.10 -0.06 -0.07 -0.04 2.02 1.75 2k6qA3 GLN 26 HG2 -0.03 0.06 -0.17 -0.04 2.40 2.22 2k6qA3 GLN 26 HG3 0.00 0.04 -0.21 -0.04 2.39 2.18 2k6qA3 GLN 26 HE21 0.03 -0.06 -0.17 -0.04 6.97 6.73 2k6qA3 GLN 26 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.59 2k6qA3 HIS 27 H 0.11 0.36 0.02 -0.55 8.41 8.35 2k6qA3 HIS 27 HA -0.05 0.13 0.94 -0.75 4.63 4.91 2k6qA3 HIS 27 HB2 -0.06 0.06 0.21 -0.04 3.26 3.43 2k6qA3 HIS 27 HB3 -0.05 -0.09 0.00 -0.04 3.20 3.02 2k6qA3 HIS 27 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.79 2k6qA3 HIS 27 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 2k6qA3 PRO 28 HA -0.03 0.20 0.66 -0.51 4.44 4.76 2k6qA3 PRO 28 HB2 -0.03 -0.06 0.00 -0.04 2.28 2.15 2k6qA3 PRO 28 HB3 -0.03 0.21 0.13 -0.04 2.02 2.29 2k6qA3 PRO 28 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.90 2k6qA3 PRO 28 HG3 -0.05 0.09 -0.06 -0.04 2.03 1.97 2k6qA3 PRO 28 HD2 -0.07 -0.01 0.12 -0.04 3.68 3.68 2k6qA3 PRO 28 HD3 -0.08 0.25 -0.76 -0.04 3.65 3.02 2k6qA3 THR 29 H -0.03 0.15 -0.11 -0.55 8.28 7.74 2k6qA3 THR 29 HA -0.04 0.18 0.65 -0.75 4.39 4.42 2k6qA3 THR 29 HB -0.05 -0.07 0.17 -0.04 4.32 4.32 2k6qA3 THR 29 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.12 2k6qA3 LYS 30 H -0.04 0.46 -0.88 -0.55 8.42 7.40 2k6qA3 LYS 30 HA -0.04 0.13 0.88 -0.75 4.32 4.53 2k6qA3 LYS 30 HB2 0.03 0.15 -0.09 -0.04 1.87 1.93 2k6qA3 LYS 30 HB3 -0.03 -0.09 -0.11 -0.04 1.79 1.51 2k6qA3 LYS 30 HG2 0.01 -0.02 -0.85 -0.04 1.46 0.56 2k6qA3 LYS 30 HG3 0.13 -0.02 -0.22 -0.04 1.46 1.30 2k6qA3 LYS 30 HD2 -0.01 0.03 -0.77 -0.04 1.69 0.89 2k6qA3 LYS 30 HD3 -0.02 -0.07 -0.29 -0.04 1.68 1.26 2k6qA3 LYS 30 HE2 0.08 -0.01 -0.16 -0.04 2.99 2.86 2k6qA3 LYS 30 HE3 -0.02 0.08 -0.27 -0.04 2.99 2.74 2k6qA3 ILE 31 H -0.06 0.59 0.18 -0.55 8.25 8.40 2k6qA3 ILE 31 HA -0.34 0.32 0.92 -0.75 4.18 4.33 2k6qA3 ILE 31 HB -0.06 -0.14 -0.03 -0.04 1.89 1.62 2k6qA3 ILE 31 HG12 -0.15 -0.06 -0.36 -0.04 1.49 0.88 2k6qA3 ILE 31 HG13 -0.11 -0.17 -0.35 -0.04 1.21 0.54 2k6qA3 ILE 31 HG23 -0.14 0.03 -0.12 -0.04 0.93 0.66 2k6qA3 ILE 31 HD13 -0.60 0.06 -0.02 -0.04 0.88 0.27 2k6qA3 PRO 32 HA 0.07 0.12 0.66 -0.51 4.44 4.78 2k6qA3 PRO 32 HB2 -0.60 -0.07 0.02 -0.04 2.28 1.59 2k6qA3 PRO 32 HB3 -0.33 0.00 0.08 -0.04 2.02 1.73 2k6qA3 PRO 32 HG2 0.01 0.38 0.23 -0.04 2.03 2.62 2k6qA3 PRO 32 HG3 -0.17 0.06 0.07 -0.04 2.03 1.95 2k6qA3 PRO 32 HD2 -0.32 0.05 0.29 -0.04 3.68 3.66 2k6qA3 PRO 32 HD3 -0.21 0.43 0.31 -0.04 3.65 4.15 2k6qA3 VAL 33 H 0.38 0.30 0.40 -0.55 8.24 8.77 2k6qA3 VAL 33 HA 0.21 -0.00 0.90 -0.75 4.13 4.48 2k6qA3 VAL 33 HB 0.08 -0.09 -0.05 -0.04 2.12 2.02 2k6qA3 VAL 33 HG13 0.15 0.12 -0.37 -0.04 0.97 0.82 2k6qA3 VAL 33 HG23 0.15 0.04 -0.11 -0.04 0.95 0.99 2k6qA3 ILE 34 H -0.16 0.37 0.04 -0.55 8.25 7.96 2k6qA3 ILE 34 HA -0.20 0.45 1.05 -0.75 4.18 4.73 2k6qA3 ILE 34 HB -0.68 0.23 0.21 -0.04 1.89 1.60 2k6qA3 ILE 34 HG12 -2.69 -0.06 -0.40 -0.04 1.49 -1.69 2k6qA3 ILE 34 HG13 -1.26 -0.04 -0.13 -0.04 1.21 -0.26 2k6qA3 ILE 34 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.43 2k6qA3 ILE 34 HD13 -0.49 0.04 -0.13 -0.04 0.88 0.26 2k6qA3 ILE 35 H 0.18 0.56 0.17 -0.55 8.25 8.62 2k6qA3 ILE 35 HA 0.03 0.13 0.79 -0.75 4.18 4.37 2k6qA3 ILE 35 HB 0.11 0.09 0.13 -0.04 1.89 2.18 2k6qA3 ILE 35 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.36 2k6qA3 ILE 35 HG13 -1.02 0.01 -0.11 -0.04 1.21 0.04 2k6qA3 ILE 35 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 2k6qA3 ILE 35 HD13 -0.09 -0.03 -0.21 -0.04 0.88 0.52 2k6qA3 GLU 36 H -0.02 0.66 0.44 -0.55 8.60 9.14 2k6qA3 GLU 36 HA -0.10 0.21 1.00 -0.75 4.29 4.64 2k6qA3 GLU 36 HB2 -0.15 0.03 0.05 -0.04 2.09 1.98 2k6qA3 GLU 36 HB3 -0.22 0.01 0.09 -0.04 1.99 1.83 2k6qA3 GLU 36 HG2 -1.08 0.03 -0.07 -0.04 2.34 1.17 2k6qA3 GLU 36 HG3 -0.41 -0.03 -0.61 -0.04 2.34 1.25 2k6qA3 ARG 37 H -0.10 0.12 0.16 -0.55 8.46 8.09 2k6qA3 ARG 37 HA -0.86 0.10 0.56 -0.75 4.34 3.39 2k6qA3 ARG 37 HB2 -0.16 0.14 0.10 -0.04 1.90 1.95 2k6qA3 ARG 37 HB3 -0.10 -0.01 0.11 -0.04 1.80 1.76 2k6qA3 ARG 37 HG2 -0.02 -0.14 0.12 -0.04 1.67 1.59 2k6qA3 ARG 37 HG3 -0.03 0.04 -0.13 -0.04 1.67 1.50 2k6qA3 ARG 37 HD2 0.04 0.02 0.04 -0.04 3.22 3.29 2k6qA3 ARG 37 HD3 0.08 -0.05 0.04 -0.04 3.22 3.24 2k6qA3 TYR 38 H -0.21 0.34 0.26 -0.55 8.29 8.13 2k6qA3 TYR 38 HA -0.17 0.02 0.40 -0.75 4.56 4.06 2k6qA3 TYR 38 HB2 -0.24 0.03 -0.09 -0.04 3.06 2.72 2k6qA3 TYR 38 HB3 -0.21 -0.03 0.11 -0.04 2.98 2.81 2k6qA3 TYR 38 HD2 -0.33 -0.10 -0.43 -0.04 7.15 6.24 2k6qA3 TYR 38 HE2 -0.57 -0.01 -0.18 -0.04 6.85 6.05 2k6qA3 LYS 39 H -0.60 0.12 0.13 -0.55 8.42 7.51 2k6qA3 LYS 39 HA -0.22 0.04 0.42 -0.75 4.32 3.80 2k6qA3 LYS 39 HB2 -0.24 0.04 0.06 -0.04 1.87 1.70 2k6qA3 LYS 39 HB3 -0.24 0.00 0.14 -0.04 1.79 1.65 2k6qA3 LYS 39 HG2 -0.79 -0.08 0.14 -0.04 1.46 0.70 2k6qA3 LYS 39 HG3 -0.57 0.04 0.13 -0.04 1.46 1.02 2k6qA3 LYS 39 HD2 -0.17 -0.01 0.04 -0.04 1.69 1.51 2k6qA3 LYS 39 HD3 -0.20 0.01 0.03 -0.04 1.68 1.48 2k6qA3 LYS 39 HE2 -0.14 0.02 0.01 -0.04 2.99 2.83 2k6qA3 LYS 39 HE3 -0.09 -0.00 0.01 -0.04 2.99 2.87 2k6qA3 GLY 40 H -0.07 0.15 0.31 -0.55 8.43 8.28 2k6qA3 GLY 40 HA2 0.03 0.01 0.28 -0.51 4.01 3.81 2k6qA3 GLY 40 HA3 0.10 0.17 0.79 -0.51 4.01 4.56 2k6qA3 GLU 41 H 0.12 0.53 0.17 -0.55 8.60 8.87 2k6qA3 GLU 41 HA 0.08 0.06 0.95 -0.75 4.29 4.63 2k6qA3 GLU 41 HB2 0.10 -0.08 0.03 -0.04 2.09 2.10 2k6qA3 GLU 41 HB3 0.09 0.16 0.24 -0.04 1.99 2.44 2k6qA3 GLU 41 HG2 -0.06 0.02 0.11 -0.04 2.34 2.37 2k6qA3 GLU 41 HG3 0.01 0.18 -0.26 -0.04 2.34 2.23 2k6qA3 LYS 42 H 0.04 0.01 0.17 -0.55 8.42 8.09 2k6qA3 LYS 42 HA 0.04 0.27 0.90 -0.75 4.32 4.77 2k6qA3 LYS 42 HB2 0.03 0.05 -0.02 -0.04 1.87 1.88 2k6qA3 LYS 42 HB3 0.03 0.01 -0.08 -0.04 1.79 1.70 2k6qA3 LYS 42 HG2 0.03 -0.16 0.13 -0.04 1.46 1.42 2k6qA3 LYS 42 HG3 0.03 0.03 -0.02 -0.04 1.46 1.45 2k6qA3 LYS 42 HD2 0.05 -0.15 -0.40 -0.04 1.69 1.15 2k6qA3 LYS 42 HD3 0.04 0.09 0.05 -0.04 1.68 1.81 2k6qA3 LYS 42 HE2 0.02 0.00 -0.07 -0.04 2.99 2.91 2k6qA3 LYS 42 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 2k6qA3 GLN 43 H 0.03 -0.10 0.15 -0.55 8.47 8.00 2k6qA3 GLN 43 HA 0.03 0.05 0.34 -0.75 4.36 4.03 2k6qA3 GLN 43 HB2 0.03 -0.15 0.22 -0.04 2.15 2.21 2k6qA3 GLN 43 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 2k6qA3 GLN 43 HG2 0.02 0.05 0.08 -0.04 2.40 2.51 2k6qA3 GLN 43 HG3 0.02 -0.04 0.14 -0.04 2.39 2.47 2k6qA3 GLN 43 HE21 0.01 0.00 0.08 -0.04 6.97 7.02 2k6qA3 GLN 43 HE22 0.00 0.03 0.05 -0.04 7.69 7.73 2k6qA3 LEU 44 H 0.07 -0.13 -0.05 -0.55 8.37 7.71 2k6qA3 LEU 44 HA 0.07 0.08 0.36 -0.75 4.35 4.11 2k6qA3 LEU 44 HB2 0.23 -0.14 -0.01 -0.04 1.64 1.68 2k6qA3 LEU 44 HB3 0.21 0.13 -0.04 -0.04 1.64 1.91 2k6qA3 LEU 44 HG 0.09 -0.06 0.03 -0.04 1.64 1.66 2k6qA3 LEU 44 HD13 0.22 -0.00 -0.17 -0.04 0.93 0.94 2k6qA3 LEU 44 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 2k6qA3 PRO 45 HA 0.06 0.17 0.49 -0.51 4.44 4.66 2k6qA3 PRO 45 HB2 0.02 0.08 -0.07 -0.04 2.28 2.27 2k6qA3 PRO 45 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2k6qA3 PRO 45 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 2k6qA3 PRO 45 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2k6qA3 PRO 45 HD2 0.01 -0.02 0.12 -0.04 3.68 3.75 2k6qA3 PRO 45 HD3 0.02 0.11 0.18 -0.04 3.65 3.92 2k6qA3 VAL 46 H 0.07 0.13 0.09 -0.55 8.24 7.98 2k6qA3 VAL 46 HA 0.22 0.02 0.58 -0.75 4.13 4.19 2k6qA3 VAL 46 HB 0.07 -0.01 0.13 -0.04 2.12 2.28 2k6qA3 VAL 46 HG13 0.10 0.02 -0.08 -0.04 0.97 0.96 2k6qA3 VAL 46 HG23 0.07 -0.00 0.02 -0.04 0.95 1.00 2k6qA3 LEU 47 H 0.30 0.06 0.07 -0.55 8.37 8.25 2k6qA3 LEU 47 HA -0.02 0.00 0.20 -0.75 4.35 3.77 2k6qA3 LEU 47 HB2 0.17 -0.07 0.06 -0.04 1.64 1.76 2k6qA3 LEU 47 HB3 0.23 0.34 0.02 -0.04 1.64 2.19 2k6qA3 LEU 47 HG 0.09 0.01 -0.00 -0.04 1.64 1.69 2k6qA3 LEU 47 HD13 0.17 -0.04 0.05 -0.04 0.93 1.07 2k6qA3 LEU 47 HD23 -0.53 -0.00 -0.06 -0.04 0.89 0.26 2k6qA3 ASP 48 H 0.04 0.08 0.12 -0.55 8.40 8.09 2k6qA3 ASP 48 HA 0.01 0.10 0.37 -0.75 4.63 4.36 2k6qA3 ASP 48 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 2k6qA3 ASP 48 HB3 0.02 -0.08 0.13 -0.04 2.70 2.72 2k6qA3 LYS 49 H 0.04 0.09 -0.23 -0.55 8.42 7.77 2k6qA3 LYS 49 HA -0.04 0.20 0.59 -0.75 4.32 4.31 2k6qA3 LYS 49 HB2 -0.24 -0.27 0.20 -0.04 1.87 1.52 2k6qA3 LYS 49 HB3 -0.13 0.13 -0.03 -0.04 1.79 1.72 2k6qA3 LYS 49 HG2 -0.40 -0.11 -0.09 -0.04 1.46 0.82 2k6qA3 LYS 49 HG3 -0.68 0.25 -0.04 -0.04 1.46 0.95 2k6qA3 LYS 49 HD2 -0.12 0.05 -0.20 -0.04 1.69 1.37 2k6qA3 LYS 49 HD3 -0.17 -0.01 -0.07 -0.04 1.68 1.39 2k6qA3 LYS 49 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2k6qA3 LYS 49 HE3 -0.24 0.05 0.01 -0.04 2.99 2.77 2k6qA3 THR 50 H -0.14 0.01 0.19 -0.55 8.28 7.80 2k6qA3 THR 50 HA 0.23 0.36 1.00 -0.75 4.39 5.22 2k6qA3 THR 50 HB -0.13 -0.02 0.02 -0.04 4.32 4.15 2k6qA3 THR 50 HG23 -0.32 -0.06 -0.14 -0.04 1.22 0.66 2k6qA3 LYS 51 H -0.23 -0.06 0.16 -0.55 8.42 7.74 2k6qA3 LYS 51 HA 0.10 0.32 0.85 -0.75 4.32 4.83 2k6qA3 LYS 51 HB2 -0.10 -0.02 0.13 -0.04 1.87 1.84 2k6qA3 LYS 51 HB3 0.08 0.05 0.03 -0.04 1.79 1.91 2k6qA3 LYS 51 HG2 0.06 0.01 -0.09 -0.04 1.46 1.40 2k6qA3 LYS 51 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2k6qA3 LYS 51 HD2 0.25 0.04 -0.01 -0.04 1.69 1.92 2k6qA3 LYS 51 HD3 0.37 0.00 -0.04 -0.04 1.68 1.97 2k6qA3 LYS 51 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 2k6qA3 LYS 51 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 2k6qA3 PHE 52 H 0.25 0.34 0.28 -0.55 8.34 8.66 2k6qA3 PHE 52 HA -0.01 0.14 0.78 -0.75 4.62 4.77 2k6qA3 PHE 52 HB2 0.02 -0.02 0.01 -0.04 3.15 3.12 2k6qA3 PHE 52 HB3 -0.00 0.01 -0.14 -0.04 3.06 2.89 2k6qA3 PHE 52 HD2 -0.02 0.11 -0.24 -0.04 7.28 7.09 2k6qA3 PHE 52 HE2 -0.04 0.05 -0.07 -0.04 7.38 7.27 2k6qA3 PHE 52 HZ -0.05 0.02 -0.08 -0.04 7.32 7.17 2k6qA3 LEU 53 H 0.02 0.19 0.05 -0.55 8.37 8.08 2k6qA3 LEU 53 HA -0.02 0.20 0.77 -0.75 4.35 4.54 2k6qA3 LEU 53 HB2 -0.12 -0.02 0.13 -0.04 1.64 1.59 2k6qA3 LEU 53 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.45 2k6qA3 LEU 53 HG -0.27 -0.02 -0.08 -0.04 1.64 1.23 2k6qA3 LEU 53 HD13 -1.00 0.02 -0.05 -0.04 0.93 -0.14 2k6qA3 LEU 53 HD23 -0.12 -0.01 -0.38 -0.04 0.89 0.34 2k6qA3 VAL 54 H 0.02 0.47 0.16 -0.55 8.24 8.34 2k6qA3 VAL 54 HA 0.03 0.20 0.84 -0.75 4.13 4.45 2k6qA3 VAL 54 HB 0.05 -0.03 -0.07 -0.04 2.12 2.02 2k6qA3 VAL 54 HG13 0.04 -0.05 0.07 -0.04 0.97 0.99 2k6qA3 VAL 54 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 2k6qA3 PRO 55 HA -0.04 0.30 0.62 -0.51 4.44 4.81 2k6qA3 PRO 55 HB2 -0.03 -0.07 -0.05 -0.04 2.28 2.09 2k6qA3 PRO 55 HB3 -0.14 0.13 0.06 -0.04 2.02 2.03 2k6qA3 PRO 55 HG2 0.15 -0.07 0.05 -0.04 2.03 2.12 2k6qA3 PRO 55 HG3 0.05 0.11 0.05 -0.04 2.03 2.21 2k6qA3 PRO 55 HD2 0.06 -0.01 0.17 -0.04 3.68 3.86 2k6qA3 PRO 55 HD3 0.03 0.27 0.23 -0.04 3.65 4.14 2k6qA3 ASP 56 H -0.04 0.55 0.12 -0.55 8.40 8.49 2k6qA3 ASP 56 HA 0.02 0.01 0.52 -0.75 4.63 4.42 2k6qA3 ASP 56 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 2k6qA3 ASP 56 HB3 -0.06 0.08 -0.15 -0.04 2.70 2.54 2k6qA3 HIS 57 H 0.24 0.24 -0.71 -0.55 8.41 7.62 2k6qA3 HIS 57 HA 0.00 0.17 0.61 -0.75 4.63 4.66 2k6qA3 HIS 57 HB2 0.00 0.03 0.15 -0.04 3.26 3.40 2k6qA3 HIS 57 HB3 -0.00 0.03 -0.30 -0.04 3.20 2.89 2k6qA3 HIS 57 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 2k6qA3 HIS 57 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 2k6qA3 VAL 58 H 0.11 0.13 0.09 -0.55 8.24 8.02 2k6qA3 VAL 58 HA -0.08 0.27 0.83 -0.75 4.13 4.39 2k6qA3 VAL 58 HB 0.01 -0.14 0.23 -0.04 2.12 2.18 2k6qA3 VAL 58 HG13 0.01 0.10 -0.20 -0.04 0.97 0.84 2k6qA3 VAL 58 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 2k6qA3 ASN 59 H 0.01 0.20 0.22 -0.55 8.53 8.41 2k6qA3 ASN 59 HA 0.02 0.16 1.08 -0.75 4.76 5.27 2k6qA3 ASN 59 HB2 0.02 -0.15 0.00 -0.04 2.88 2.70 2k6qA3 ASN 59 HB3 0.01 0.16 -0.07 -0.04 2.79 2.85 2k6qA3 ASN 59 HD21 -0.02 0.09 0.03 -0.04 7.03 7.09 2k6qA3 ASN 59 HD22 -0.01 0.08 -0.10 -0.04 7.74 7.66 2k6qA3 MET 60 H 0.04 0.51 0.27 -0.55 8.47 8.74 2k6qA3 MET 60 HA 0.04 0.04 0.32 -0.75 4.52 4.17 2k6qA3 MET 60 HB2 0.04 0.05 0.07 -0.04 2.15 2.28 2k6qA3 MET 60 HB3 0.05 0.08 0.10 -0.04 2.03 2.21 2k6qA3 MET 60 HG2 0.04 0.06 0.03 -0.04 2.63 2.71 2k6qA3 MET 60 HG3 0.03 -0.15 -0.04 -0.04 2.56 2.36 2k6qA3 MET 60 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2k6qA3 SER 61 H 0.03 0.02 -0.64 -0.55 8.46 7.32 2k6qA3 SER 61 HA 0.03 0.09 0.37 -0.75 4.49 4.22 2k6qA3 SER 61 HB2 0.02 0.08 0.09 -0.04 3.95 4.11 2k6qA3 SER 61 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2k6qA3 GLU 62 H 0.02 0.23 0.01 -0.55 8.60 8.32 2k6qA3 GLU 62 HA 0.02 0.05 0.35 -0.75 4.29 3.95 2k6qA3 GLU 62 HB2 0.03 0.10 0.21 -0.04 2.09 2.39 2k6qA3 GLU 62 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2k6qA3 GLU 62 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 2k6qA3 GLU 62 HG3 0.01 -0.07 0.13 -0.04 2.34 2.37 2k6qA3 LEU 63 H 0.03 0.19 -0.26 -0.55 8.37 7.78 2k6qA3 LEU 63 HA 0.00 0.04 0.28 -0.75 4.35 3.92 2k6qA3 LEU 63 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 2k6qA3 LEU 63 HB3 0.02 0.18 0.05 -0.04 1.64 1.85 2k6qA3 LEU 63 HG -0.01 0.02 -0.05 -0.04 1.64 1.55 2k6qA3 LEU 63 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2k6qA3 LEU 63 HD23 -0.12 -0.01 -0.19 -0.04 0.89 0.53 2k6qA3 ILE 64 H 0.04 0.48 -0.36 -0.55 8.25 7.86 2k6qA3 ILE 64 HA 0.18 -0.06 0.46 -0.75 4.18 4.01 2k6qA3 ILE 64 HB 0.07 0.16 0.22 -0.04 1.89 2.30 2k6qA3 ILE 64 HG12 0.04 0.26 0.23 -0.04 1.49 1.97 2k6qA3 ILE 64 HG13 0.02 -0.06 0.05 -0.04 1.21 1.18 2k6qA3 ILE 64 HG23 0.07 -0.03 -0.02 -0.04 0.93 0.91 2k6qA3 ILE 64 HD13 0.03 -0.06 -0.05 -0.04 0.88 0.76 2k6qA3 LYS 65 H 0.05 0.41 0.08 -0.55 8.42 8.40 2k6qA3 LYS 65 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 2k6qA3 LYS 65 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 2k6qA3 LYS 65 HB3 0.01 -0.01 0.08 -0.04 1.79 1.84 2k6qA3 LYS 65 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 2k6qA3 LYS 65 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 2k6qA3 LYS 65 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2k6qA3 LYS 65 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2k6qA3 LYS 65 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2k6qA3 LYS 65 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2k6qA3 ILE 66 H 0.00 0.33 -0.85 -0.55 8.25 7.18 2k6qA3 ILE 66 HA -0.02 0.10 0.60 -0.75 4.18 4.10 2k6qA3 ILE 66 HB -0.03 0.16 0.11 -0.04 1.89 2.10 2k6qA3 ILE 66 HG12 0.01 0.10 -0.24 -0.04 1.49 1.32 2k6qA3 ILE 66 HG13 0.02 -0.13 -0.27 -0.04 1.21 0.78 2k6qA3 ILE 66 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2k6qA3 ILE 66 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 2k6qA3 ILE 67 H -0.07 0.54 0.17 -0.55 8.25 8.35 2k6qA3 ILE 67 HA -0.29 0.05 0.50 -0.75 4.18 3.69 2k6qA3 ILE 67 HB 0.09 0.06 0.24 -0.04 1.89 2.25 2k6qA3 ILE 67 HG12 -0.24 0.17 0.01 -0.04 1.49 1.38 2k6qA3 ILE 67 HG13 -0.13 -0.09 -0.08 -0.04 1.21 0.88 2k6qA3 ILE 67 HG23 -0.54 -0.02 -0.18 -0.04 0.93 0.15 2k6qA3 ILE 67 HD13 -0.76 -0.01 -0.05 -0.04 0.88 0.02 2k6qA3 ARG 68 H -0.24 0.78 0.07 -0.55 8.46 8.51 2k6qA3 ARG 68 HA -0.95 -0.03 0.25 -0.75 4.34 2.86 2k6qA3 ARG 68 HB2 -0.15 -0.00 -0.02 -0.04 1.90 1.69 2k6qA3 ARG 68 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 2k6qA3 ARG 68 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.59 2k6qA3 ARG 68 HG3 -0.09 0.08 -0.45 -0.04 1.67 1.17 2k6qA3 ARG 68 HD2 0.07 -0.04 -0.09 -0.04 3.22 3.12 2k6qA3 ARG 68 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.13 2k6qA3 ARG 69 H -0.17 0.15 -1.13 -0.55 8.46 6.77 2k6qA3 ARG 69 HA -0.10 0.08 0.48 -0.75 4.34 4.05 2k6qA3 ARG 69 HB2 -0.06 0.19 0.14 -0.04 1.90 2.12 2k6qA3 ARG 69 HB3 -0.05 -0.05 -0.00 -0.04 1.80 1.66 2k6qA3 ARG 69 HG2 -0.05 -0.02 0.01 -0.04 1.67 1.57 2k6qA3 ARG 69 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.66 2k6qA3 ARG 69 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2k6qA3 ARG 69 HD3 -0.04 -0.00 0.09 -0.04 3.22 3.22 2k6qA3 ARG 70 H -0.18 0.48 -0.10 -0.55 8.46 8.11 2k6qA3 ARG 70 HA -0.06 0.11 0.57 -0.75 4.34 4.21 2k6qA3 ARG 70 HB2 -0.16 0.01 0.12 -0.04 1.90 1.84 2k6qA3 ARG 70 HB3 0.01 -0.14 0.12 -0.04 1.80 1.75 2k6qA3 ARG 70 HG2 -0.12 0.19 0.37 -0.04 1.67 2.07 2k6qA3 ARG 70 HG3 0.16 -0.10 0.04 -0.04 1.67 1.72 2k6qA3 ARG 70 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 2k6qA3 ARG 70 HD3 0.09 -0.06 -0.01 -0.04 3.22 3.20 2k6qA3 LEU 71 H -0.31 0.37 -0.10 -0.55 8.37 7.78 2k6qA3 LEU 71 HA -0.15 0.12 0.39 -0.75 4.35 3.95 2k6qA3 LEU 71 HB2 -0.45 -0.02 -0.03 -0.04 1.64 1.10 2k6qA3 LEU 71 HB3 -0.22 -0.01 0.00 -0.04 1.64 1.38 2k6qA3 LEU 71 HG -0.47 -0.04 -0.12 -0.04 1.64 0.97 2k6qA3 LEU 71 HD13 -0.85 -0.04 -0.17 -0.04 0.93 -0.18 2k6qA3 LEU 71 HD23 -0.22 -0.02 -0.17 -0.04 0.89 0.43 2k6qA3 GLN 72 H -0.14 0.08 -0.98 -0.55 8.47 6.87 2k6qA3 GLN 72 HA -0.09 0.07 0.27 -0.75 4.36 3.86 2k6qA3 GLN 72 HB2 -0.05 -0.08 0.18 -0.04 2.15 2.16 2k6qA3 GLN 72 HB3 -0.05 0.05 0.02 -0.04 2.02 2.00 2k6qA3 GLN 72 HG2 -0.07 0.08 -0.76 -0.04 2.40 1.62 2k6qA3 GLN 72 HG3 -0.05 0.16 -0.30 -0.04 2.39 2.15 2k6qA3 GLN 72 HE21 -0.04 0.17 -0.04 -0.04 6.97 7.02 2k6qA3 GLN 72 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.53 2k6qA3 LEU 73 H -0.15 0.10 -0.37 -0.55 8.37 7.41 2k6qA3 LEU 73 HA -0.05 0.13 0.57 -0.75 4.35 4.25 2k6qA3 LEU 73 HB2 -0.10 -0.01 -0.10 -0.04 1.64 1.39 2k6qA3 LEU 73 HB3 -0.04 -0.10 0.02 -0.04 1.64 1.48 2k6qA3 LEU 73 HG -0.19 -0.09 -0.29 -0.04 1.64 1.04 2k6qA3 LEU 73 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.53 2k6qA3 LEU 73 HD23 -0.05 0.04 -0.05 -0.04 0.89 0.79 2k6qA3 ASN 74 H -0.03 0.05 0.15 -0.55 8.53 8.15 2k6qA3 ASN 74 HA -0.03 0.30 0.89 -0.75 4.76 5.17 2k6qA3 ASN 74 HB2 -0.02 0.13 -0.06 -0.04 2.88 2.89 2k6qA3 ASN 74 HB3 -0.01 -0.21 0.08 -0.04 2.79 2.61 2k6qA3 ASN 74 HD21 -0.02 0.13 -0.05 -0.04 7.03 7.05 2k6qA3 ASN 74 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 2k6qA3 ALA 75 H -0.01 0.15 0.15 -0.55 8.40 8.14 2k6qA3 ALA 75 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2k6qA3 ALA 75 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 2k6qA3 ASN 76 H -0.01 -0.01 -0.16 -0.55 8.53 7.81 2k6qA3 ASN 76 HA -0.00 0.07 0.33 -0.75 4.76 4.41 2k6qA3 ASN 76 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 2k6qA3 ASN 76 HB3 -0.00 0.03 0.01 -0.04 2.79 2.79 2k6qA3 ASN 76 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 2k6qA3 ASN 76 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 2k6qA3 GLN 77 H -0.01 -0.03 -0.40 -0.55 8.47 7.48 2k6qA3 GLN 77 HA 0.00 0.12 0.76 -0.75 4.36 4.49 2k6qA3 GLN 77 HB2 -0.00 0.02 0.01 -0.04 2.15 2.13 2k6qA3 GLN 77 HB3 -0.02 -0.23 0.12 -0.04 2.02 1.85 2k6qA3 GLN 77 HG2 -0.01 0.01 -0.09 -0.04 2.40 2.27 2k6qA3 GLN 77 HG3 0.01 0.06 -0.48 -0.04 2.39 1.93 2k6qA3 GLN 77 HE21 0.03 0.49 0.17 -0.04 6.97 7.62 2k6qA3 GLN 77 HE22 0.03 -0.09 0.10 -0.04 7.69 7.70 2k6qA3 ALA 78 H 0.00 0.13 0.17 -0.55 8.40 8.15 2k6qA3 ALA 78 HA -0.11 0.21 0.86 -0.75 4.34 4.55 2k6qA3 ALA 78 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2k6qA3 PHE 79 H -0.29 0.27 0.12 -0.55 8.34 7.90 2k6qA3 PHE 79 HA -0.08 0.20 0.79 -0.75 4.62 4.76 2k6qA3 PHE 79 HB2 -0.10 0.06 -0.16 -0.04 3.15 2.91 2k6qA3 PHE 79 HB3 -0.17 0.05 -0.06 -0.04 3.06 2.84 2k6qA3 PHE 79 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.08 2k6qA3 PHE 79 HE2 -0.08 0.02 -0.12 -0.04 7.38 7.16 2k6qA3 PHE 79 HZ -0.10 -0.00 -0.01 -0.04 7.32 7.16 2k6qA3 PHE 80 H -0.06 0.56 0.21 -0.55 8.34 8.49 2k6qA3 PHE 80 HA -0.64 0.12 0.79 -0.75 4.62 4.14 2k6qA3 PHE 80 HB2 -0.09 0.04 -0.15 -0.04 3.15 2.90 2k6qA3 PHE 80 HB3 -0.11 -0.02 -0.15 -0.04 3.06 2.75 2k6qA3 PHE 80 HD2 -0.11 -0.06 -0.16 -0.04 7.28 6.91 2k6qA3 PHE 80 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 2k6qA3 PHE 80 HZ -0.03 0.04 -0.04 -0.04 7.32 7.24 2k6qA3 LEU 81 H -0.43 0.18 0.05 -0.55 8.37 7.63 2k6qA3 LEU 81 HA 0.11 0.07 0.62 -0.75 4.35 4.40 2k6qA3 LEU 81 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 2k6qA3 LEU 81 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2k6qA3 LEU 81 HG 0.28 0.01 -0.13 -0.04 1.64 1.76 2k6qA3 LEU 81 HD13 0.03 0.01 -0.17 -0.04 0.93 0.75 2k6qA3 LEU 81 HD23 0.13 0.02 -0.45 -0.04 0.89 0.54 2k6qA3 LEU 82 H 0.08 0.74 0.17 -0.55 8.37 8.82 2k6qA3 LEU 82 HA 0.02 0.06 0.30 -0.75 4.35 3.97 2k6qA3 LEU 82 HB2 0.09 0.30 0.23 -0.04 1.64 2.22 2k6qA3 LEU 82 HB3 0.12 -0.15 -0.56 -0.04 1.64 1.00 2k6qA3 LEU 82 HG 0.33 0.03 -0.05 -0.04 1.64 1.91 2k6qA3 LEU 82 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 2k6qA3 LEU 82 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 2k6qA3 VAL 83 H -0.11 0.68 0.16 -0.55 8.24 8.42 2k6qA3 VAL 83 HA -0.09 -0.00 0.57 -0.75 4.13 3.85 2k6qA3 VAL 83 HB -0.13 0.23 0.22 -0.04 2.12 2.41 2k6qA3 VAL 83 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 2k6qA3 VAL 83 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.83 2k6qA3 ASN 84 H -0.07 0.31 0.50 -0.55 8.53 8.73 2k6qA3 ASN 84 HA 0.03 0.24 0.46 -0.75 4.76 4.74 2k6qA3 ASN 84 HB2 -0.11 0.03 -0.42 -0.04 2.88 2.34 2k6qA3 ASN 84 HB3 0.27 -0.01 0.22 -0.04 2.79 3.23 2k6qA3 ASN 84 HD21 0.23 0.02 0.01 -0.04 7.03 7.25 2k6qA3 ASN 84 HD22 0.13 0.12 0.00 -0.04 7.74 7.95 2k6qA3 GLY 85 H -0.12 0.05 -0.98 -0.55 8.43 6.84 2k6qA3 GLY 85 HA2 0.13 -0.02 0.20 -0.51 4.01 3.80 2k6qA3 GLY 85 HA3 0.14 0.22 0.75 -0.51 4.01 4.62 2k6qA3 HIS 86 H -0.48 0.47 -0.43 -0.55 8.41 7.43 2k6qA3 HIS 86 HA 0.03 0.13 1.01 -0.75 4.63 5.04 2k6qA3 HIS 86 HB2 -0.00 0.06 0.05 -0.04 3.26 3.32 2k6qA3 HIS 86 HB3 0.00 0.00 -0.02 -0.04 3.20 3.14 2k6qA3 HIS 86 HD2 0.04 -0.02 -0.23 -0.04 6.97 6.71 2k6qA3 HIS 86 HE1 0.03 -0.10 0.01 -0.04 7.75 7.65 2k6qA3 SER 87 H 0.03 0.17 0.16 -0.55 8.46 8.27 2k6qA3 SER 87 HA -0.00 0.12 0.37 -0.75 4.49 4.22 2k6qA3 SER 87 HB2 -0.12 0.02 0.10 -0.04 3.95 3.91 2k6qA3 SER 87 HB3 -0.09 0.13 0.19 -0.04 3.93 4.12 2k6qA3 MET 88 H -0.01 0.16 0.08 -0.55 8.47 8.15 2k6qA3 MET 88 HA 0.04 0.31 0.93 -0.75 4.52 5.05 2k6qA3 MET 88 HB2 0.02 -0.06 0.07 -0.04 2.15 2.15 2k6qA3 MET 88 HB3 0.03 0.07 0.02 -0.04 2.03 2.11 2k6qA3 MET 88 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 2k6qA3 MET 88 HG3 0.01 0.11 0.11 -0.04 2.56 2.74 2k6qA3 MET 88 HE3 0.06 0.03 -0.01 -0.04 2.10 2.14 2k6qA3 VAL 89 H -0.04 0.16 -0.27 -0.55 8.24 7.55 2k6qA3 VAL 89 HA -0.03 0.03 0.30 -0.75 4.13 3.68 2k6qA3 VAL 89 HB -0.08 -0.02 0.07 -0.04 2.12 2.05 2k6qA3 VAL 89 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 2k6qA3 VAL 89 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 2k6qA3 SER 90 H 0.00 0.03 -0.81 -0.55 8.46 7.14 2k6qA3 SER 90 HA 0.01 0.20 0.99 -0.75 4.49 4.93 2k6qA3 SER 90 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2k6qA3 SER 90 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2k6qA3 VAL 91 H 0.01 0.25 0.02 -0.55 8.24 7.98 2k6qA3 VAL 91 HA 0.03 0.13 0.97 -0.75 4.13 4.51 2k6qA3 VAL 91 HB 0.03 0.05 0.03 -0.04 2.12 2.19 2k6qA3 VAL 91 HG13 0.02 0.06 0.08 -0.04 0.97 1.09 2k6qA3 VAL 91 HG23 0.02 -0.04 0.03 -0.04 0.95 0.92 2k6qA3 SER 92 H 0.02 0.27 0.00 -0.55 8.46 8.21 2k6qA3 SER 92 HA 0.01 0.23 0.91 -0.75 4.49 4.89 2k6qA3 SER 92 HB2 0.01 -0.02 -0.16 -0.04 3.95 3.74 2k6qA3 SER 92 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2k6qA3 THR 93 H 0.03 0.07 0.06 -0.55 8.28 7.89 2k6qA3 THR 93 HA 0.03 0.32 0.94 -0.75 4.39 4.92 2k6qA3 THR 93 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 2k6qA3 THR 93 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 2k6qA3 PRO 94 HA 0.03 0.08 0.81 -0.51 4.44 4.85 2k6qA3 PRO 94 HB2 0.04 -0.10 0.07 -0.04 2.28 2.25 2k6qA3 PRO 94 HB3 0.02 0.20 0.10 -0.04 2.02 2.30 2k6qA3 PRO 94 HG2 0.04 -0.00 0.13 -0.04 2.03 2.15 2k6qA3 PRO 94 HG3 0.02 0.16 0.08 -0.04 2.03 2.25 2k6qA3 PRO 94 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 2k6qA3 PRO 94 HD3 0.03 0.28 0.24 -0.04 3.65 4.15 2k6qA3 ILE 95 H 0.05 0.23 0.11 -0.55 8.25 8.09 2k6qA3 ILE 95 HA 0.08 0.03 0.28 -0.75 4.18 3.81 2k6qA3 ILE 95 HB 0.05 -0.09 -0.11 -0.04 1.89 1.69 2k6qA3 ILE 95 HG12 0.05 0.11 -0.14 -0.04 1.49 1.46 2k6qA3 ILE 95 HG13 0.10 -0.01 0.01 -0.04 1.21 1.26 2k6qA3 ILE 95 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 2k6qA3 ILE 95 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2k6qA3 SER 96 H 0.05 0.02 -0.66 -0.55 8.46 7.31 2k6qA3 SER 96 HA -0.00 0.14 0.32 -0.75 4.49 4.19 2k6qA3 SER 96 HB2 0.02 0.10 0.01 -0.04 3.95 4.04 2k6qA3 SER 96 HB3 0.02 -0.00 0.02 -0.04 3.93 3.92 2k6qA3 GLU 97 H 0.07 0.34 -0.07 -0.55 8.60 8.40 2k6qA3 GLU 97 HA 0.10 0.17 0.60 -0.75 4.29 4.41 2k6qA3 GLU 97 HB2 0.06 -0.01 0.18 -0.04 2.09 2.27 2k6qA3 GLU 97 HB3 0.06 0.04 -0.04 -0.04 1.99 2.00 2k6qA3 GLU 97 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 2k6qA3 GLU 97 HG3 0.05 -0.04 0.04 -0.04 2.34 2.34 2k6qA3 VAL 98 H 0.08 0.43 -0.05 -0.55 8.24 8.15 2k6qA3 VAL 98 HA 0.08 0.07 0.23 -0.75 4.13 3.76 2k6qA3 VAL 98 HB 0.09 -0.05 -0.08 -0.04 2.12 2.03 2k6qA3 VAL 98 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 2k6qA3 VAL 98 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 2k6qA3 TYR 99 H 0.23 0.25 -1.00 -0.55 8.29 7.21 2k6qA3 TYR 99 HA 0.07 -0.04 0.61 -0.75 4.56 4.45 2k6qA3 TYR 99 HB2 0.05 -0.07 0.04 -0.04 3.06 3.04 2k6qA3 TYR 99 HB3 0.04 0.20 0.10 -0.04 2.98 3.29 2k6qA3 TYR 99 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 2k6qA3 TYR 99 HE2 0.02 0.15 0.01 -0.04 6.85 7.00 2k6qA3 GLU 100 H 0.29 0.32 0.06 -0.55 8.60 8.73 2k6qA3 GLU 100 HA -0.04 0.09 0.45 -0.75 4.29 4.03 2k6qA3 GLU 100 HB2 0.12 -0.03 0.16 -0.04 2.09 2.29 2k6qA3 GLU 100 HB3 0.26 0.11 0.22 -0.04 1.99 2.54 2k6qA3 GLU 100 HG2 0.10 0.15 0.08 -0.04 2.34 2.63 2k6qA3 GLU 100 HG3 0.07 -0.03 -0.15 -0.04 2.34 2.18 2k6qA3 SER 101 H 0.05 0.15 -0.80 -0.55 8.46 7.32 2k6qA3 SER 101 HA 0.02 0.19 0.86 -0.75 4.49 4.81 2k6qA3 SER 101 HB2 0.06 -0.01 -0.21 -0.04 3.95 3.75 2k6qA3 SER 101 HB3 0.04 -0.04 -0.03 -0.04 3.93 3.86 2k6qA3 GLU 102 H -0.01 0.08 -0.26 -0.55 8.60 7.85 2k6qA3 GLU 102 HA 0.06 0.17 1.01 -0.75 4.29 4.77 2k6qA3 GLU 102 HB2 0.06 0.02 0.28 -0.04 2.09 2.41 2k6qA3 GLU 102 HB3 0.10 -0.12 0.03 -0.04 1.99 1.96 2k6qA3 GLU 102 HG2 0.10 -0.03 -0.23 -0.04 2.34 2.14 2k6qA3 GLU 102 HG3 0.14 -0.14 -0.01 -0.04 2.34 2.28 2k6qA3 ARG 103 H -0.16 0.23 0.33 -0.55 8.46 8.32 2k6qA3 ARG 103 HA -0.01 -0.10 0.28 -0.75 4.34 3.75 2k6qA3 ARG 103 HB2 -0.46 -0.10 -0.19 -0.04 1.90 1.11 2k6qA3 ARG 103 HB3 -1.02 -0.09 0.08 -0.04 1.80 0.72 2k6qA3 ARG 103 HG2 -1.48 -0.11 -0.26 -0.04 1.67 -0.22 2k6qA3 ARG 103 HG3 -0.37 -0.03 -0.10 -0.04 1.67 1.13 2k6qA3 ARG 103 HD2 -0.12 -0.09 -0.76 -0.04 3.22 2.21 2k6qA3 ARG 103 HD3 -0.21 -0.08 -0.18 -0.04 3.22 2.71 2k6qA3 ASP 104 H 0.13 0.03 0.12 -0.55 8.40 8.13 2k6qA3 ASP 104 HA 0.06 0.36 0.92 -0.75 4.63 5.22 2k6qA3 ASP 104 HB2 0.17 0.09 0.10 -0.04 2.71 3.03 2k6qA3 ASP 104 HB3 0.27 -0.19 0.09 -0.04 2.70 2.83 2k6qA3 GLU 105 H 0.17 0.16 0.14 -0.55 8.60 8.52 2k6qA3 GLU 105 HA 0.07 0.13 0.31 -0.75 4.29 4.05 2k6qA3 GLU 105 HB2 0.40 -0.08 0.15 -0.04 2.09 2.52 2k6qA3 GLU 105 HB3 0.15 0.04 -0.01 -0.04 1.99 2.13 2k6qA3 GLU 105 HG2 0.09 0.06 0.06 -0.04 2.34 2.50 2k6qA3 GLU 105 HG3 0.12 -0.00 0.10 -0.04 2.34 2.51 2k6qA3 ASP 106 H 0.26 0.01 -0.22 -0.55 8.40 7.91 2k6qA3 ASP 106 HA -0.43 0.02 0.33 -0.75 4.63 3.80 2k6qA3 ASP 106 HB2 0.15 -0.00 -0.08 -0.04 2.71 2.73 2k6qA3 ASP 106 HB3 0.07 0.02 0.11 -0.04 2.70 2.86 2k6qA3 GLY 107 H 0.10 0.18 -0.32 -0.55 8.43 7.84 2k6qA3 GLY 107 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 2k6qA3 GLY 107 HA3 0.05 0.18 0.74 -0.51 4.01 4.47 2k6qA3 PHE 108 H 0.19 -0.04 -0.16 -0.55 8.34 7.78 2k6qA3 PHE 108 HA 0.02 0.28 0.81 -0.75 4.62 4.97 2k6qA3 PHE 108 HB2 -0.06 -0.04 -0.18 -0.04 3.15 2.83 2k6qA3 PHE 108 HB3 -0.44 -0.01 -0.16 -0.04 3.06 2.42 2k6qA3 PHE 108 HD2 -0.05 -0.04 -0.26 -0.04 7.28 6.89 2k6qA3 PHE 108 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 2k6qA3 PHE 108 HZ -0.03 -0.06 -0.05 -0.04 7.32 7.14 2k6qA3 LEU 109 H 0.36 0.51 0.14 -0.55 8.37 8.82 2k6qA3 LEU 109 HA 0.03 0.09 0.61 -0.75 4.35 4.32 2k6qA3 LEU 109 HB2 0.24 0.43 0.35 -0.04 1.64 2.62 2k6qA3 LEU 109 HB3 0.09 -0.12 -0.01 -0.04 1.64 1.55 2k6qA3 LEU 109 HG 0.22 0.08 0.06 -0.04 1.64 1.95 2k6qA3 LEU 109 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.95 2k6qA3 LEU 109 HD23 0.06 -0.02 0.06 -0.04 0.89 0.96 2k6qA3 TYR 110 H 0.17 0.22 0.14 -0.55 8.29 8.27 2k6qA3 TYR 110 HA -0.05 0.28 1.05 -0.75 4.56 5.08 2k6qA3 TYR 110 HB2 0.02 0.00 0.20 -0.04 3.06 3.24 2k6qA3 TYR 110 HB3 -0.01 0.01 0.01 -0.04 2.98 2.95 2k6qA3 TYR 110 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.07 2k6qA3 TYR 110 HE2 0.09 -0.05 -0.06 -0.04 6.85 6.79 2k6qA3 MET 111 H 0.01 0.70 0.26 -0.55 8.47 8.89 2k6qA3 MET 111 HA 0.02 0.01 1.16 -0.75 4.52 4.96 2k6qA3 MET 111 HB2 0.02 -0.00 -0.09 -0.04 2.15 2.03 2k6qA3 MET 111 HB3 0.03 0.02 -0.17 -0.04 2.03 1.87 2k6qA3 MET 111 HG2 0.00 -0.04 -0.10 -0.04 2.63 2.46 2k6qA3 MET 111 HG3 0.03 -0.10 -0.47 -0.04 2.56 1.98 2k6qA3 MET 111 HE3 0.05 -0.01 -0.16 -0.04 2.10 1.95 2k6qA3 VAL 112 H 0.03 0.64 0.29 -0.55 8.24 8.65 2k6qA3 VAL 112 HA -0.02 0.46 1.08 -0.75 4.13 4.90 2k6qA3 VAL 112 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 2k6qA3 VAL 112 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2k6qA3 VAL 112 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65 2k6qA3 TYR 113 H -0.07 0.42 0.21 -0.55 8.29 8.30 2k6qA3 TYR 113 HA 0.07 0.22 1.03 -0.75 4.56 5.12 2k6qA3 TYR 113 HB2 0.36 -0.03 -0.09 -0.04 3.06 3.26 2k6qA3 TYR 113 HB3 0.15 -0.05 -0.05 -0.04 2.98 3.00 2k6qA3 TYR 113 HD2 0.10 -0.03 -0.35 -0.04 7.15 6.83 2k6qA3 TYR 113 HE2 0.03 0.06 -0.20 -0.04 6.85 6.70 2k6qA3 ALA 114 H 0.25 0.45 0.32 -0.55 8.40 8.87 2k6qA3 ALA 114 HA 0.18 0.11 0.41 -0.75 4.34 4.28 2k6qA3 ALA 114 HB3 -0.17 0.01 -0.10 -0.04 1.41 1.11 2k6qA3 SER 115 H 0.01 0.15 0.13 -0.55 8.46 8.21 2k6qA3 SER 115 HA 0.09 0.26 0.61 -0.75 4.49 4.70 2k6qA3 SER 115 HB2 0.06 0.10 0.19 -0.04 3.95 4.26 2k6qA3 SER 115 HB3 0.02 -0.06 0.19 -0.04 3.93 4.04 2k6qA3 GLN 116 H 0.07 0.22 -0.80 -0.55 8.47 7.40 2k6qA3 GLN 116 HA 0.12 0.14 0.64 -0.75 4.36 4.51 2k6qA3 GLN 116 HB2 -0.17 -0.04 -0.17 -0.04 2.15 1.74 2k6qA3 GLN 116 HB3 0.06 -0.07 -0.14 -0.04 2.02 1.84 2k6qA3 GLN 116 HG2 0.05 -0.04 -0.02 -0.04 2.40 2.34 2k6qA3 GLN 116 HG3 0.02 0.29 0.02 -0.04 2.39 2.68 2k6qA3 GLN 116 HE21 0.08 -0.08 -0.07 -0.04 6.97 6.86 2k6qA3 GLN 116 HE22 0.01 0.07 -0.02 -0.04 7.69 7.70 2k6qA3 GLU 117 H 0.01 0.18 0.06 -0.55 8.60 8.31 2k6qA3 GLU 117 HA 0.02 0.26 0.91 -0.75 4.29 4.72 2k6qA3 GLU 117 HB2 -0.87 0.00 -0.04 -0.04 2.09 1.14 2k6qA3 GLU 117 HB3 -1.11 0.05 -0.00 -0.04 1.99 0.89 2k6qA3 GLU 117 HG2 -0.39 0.06 -0.20 -0.04 2.34 1.77 2k6qA3 GLU 117 HG3 -0.31 -0.08 0.15 -0.04 2.34 2.07 2k6qA3 THR 118 H 0.00 0.05 -0.07 -0.55 8.28 7.71 2k6qA3 THR 118 HA -0.19 0.19 0.79 -0.75 4.39 4.42 2k6qA3 THR 118 HB -0.09 0.06 0.13 -0.04 4.32 4.38 2k6qA3 THR 118 HG23 -0.15 0.07 -0.27 -0.04 1.22 0.83 2k6qA3 PHE 119 H -0.10 0.16 -0.23 -0.55 8.34 7.61 2k6qA3 PHE 119 HA -0.03 0.19 0.62 -0.75 4.62 4.65 2k6qA3 PHE 119 HB2 -0.01 0.09 -0.02 -0.04 3.15 3.16 2k6qA3 PHE 119 HB3 -0.11 -0.06 -0.06 -0.04 3.06 2.78 2k6qA3 PHE 119 HD2 0.02 -0.01 -0.31 -0.04 7.28 6.95 2k6qA3 PHE 119 HE2 0.08 0.02 -0.05 -0.04 7.38 7.38 2k6qA3 PHE 119 HZ 0.10 0.18 0.05 -0.04 7.32 7.61 2k6qA3 GLY 120 H -1.07 0.01 -0.16 -0.55 8.43 6.68 2k6qA3 GLY 120 HA2 -0.22 0.09 0.11 -0.51 4.01 3.48 2k6qA3 GLY 120 HA3 -0.36 0.05 0.12 -0.51 4.01 3.30