============================================================================= 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 6 1.000 8.044 3.909 -4.727 -99.200 -91.000 PHE 14 1.000 6.338 15.127 -18.708 -99.200 -91.000 PHE 16 1.000 10.642 9.345 -15.554 -99.200 -91.000 PHE 20 1.000 14.186 2.148 -9.526 -99.200 -91.000 PHE 26 1.000 4.977 -5.574 -18.119 -99.200 -91.000 PHE 42 1.000 2.458 0.653 -10.277 -99.200 -91.000 HIS 43 0.900 -5.798 -1.635 -9.880 -99.200 -91.000 TYR 47 0.840 4.957 -7.054 -7.266 -99.200 -91.000 TYR 48 0.840 -3.255 0.311 -5.096 -99.200 -91.000 PHE 53 1.000 3.455 12.353 -6.290 -99.200 -91.000 HIS 55 0.900 2.653 21.119 -4.849 -99.200 -91.000 TYR 67 0.840 7.843 -3.711 -19.806 -99.200 -91.000 TYR 86 0.840 9.379 23.255 -5.590 -99.200 -91.000 PHE 87 1.000 4.815 17.682 -7.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8qA19 GLY 1 HA2 0.05 -0.11 0.26 -0.51 4.01 3.69 2k8qA19 GLY 1 HA3 0.05 0.01 0.15 -0.51 4.01 3.70 2k8qA19 ILE 2 H 0.04 0.09 0.12 -0.55 8.25 7.96 2k8qA19 ILE 2 HA -0.07 0.12 0.57 -0.75 4.18 4.03 2k8qA19 ILE 2 HB 0.07 -0.10 0.13 -0.04 1.89 1.95 2k8qA19 ILE 2 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 2k8qA19 ILE 2 HG13 0.08 0.02 0.13 -0.04 1.21 1.40 2k8qA19 ILE 2 HG23 -0.23 0.00 -0.06 -0.04 0.93 0.60 2k8qA19 ILE 2 HD13 0.15 -0.03 0.11 -0.04 0.88 1.06 2k8qA19 THR 3 H 0.01 0.01 -0.04 -0.55 8.28 7.71 2k8qA19 THR 3 HA -0.09 0.01 0.29 -0.75 4.39 3.86 2k8qA19 THR 3 HB 0.06 -0.01 -0.08 -0.04 4.32 4.25 2k8qA19 THR 3 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.95 2k8qA19 PRO 4 HA 0.02 0.13 0.45 -0.51 4.44 4.53 2k8qA19 PRO 4 HB2 0.11 -0.03 0.16 -0.04 2.28 2.47 2k8qA19 PRO 4 HB3 0.05 0.01 0.15 -0.04 2.02 2.18 2k8qA19 PRO 4 HG2 0.16 0.15 0.34 -0.04 2.03 2.64 2k8qA19 PRO 4 HG3 0.14 -0.04 0.18 -0.04 2.03 2.26 2k8qA19 PRO 4 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 2k8qA19 PRO 4 HD3 -0.01 0.09 0.21 -0.04 3.65 3.90 2k8qA19 ARG 5 H 0.17 0.24 0.21 -0.55 8.46 8.53 2k8qA19 ARG 5 HA -0.03 0.24 0.83 -0.75 4.34 4.63 2k8qA19 ARG 5 HB2 0.31 -0.04 0.02 -0.04 1.90 2.15 2k8qA19 ARG 5 HB3 0.24 -0.03 0.02 -0.04 1.80 1.98 2k8qA19 ARG 5 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.63 2k8qA19 ARG 5 HG3 -0.02 0.15 0.05 -0.04 1.67 1.81 2k8qA19 ARG 5 HD2 0.03 0.09 -0.14 -0.04 3.22 3.16 2k8qA19 ARG 5 HD3 0.08 -0.14 -0.36 -0.04 3.22 2.76 2k8qA19 PHE 6 H -0.54 0.28 0.18 -0.55 8.34 7.71 2k8qA19 PHE 6 HA -1.16 -0.05 0.63 -0.75 4.62 3.28 2k8qA19 PHE 6 HB2 -0.39 0.21 0.11 -0.04 3.15 3.04 2k8qA19 PHE 6 HB3 -0.37 0.04 -0.02 -0.04 3.06 2.67 2k8qA19 PHE 6 HD2 -0.18 0.00 -0.44 -0.04 7.28 6.62 2k8qA19 PHE 6 HE2 -0.08 0.05 -0.13 -0.04 7.38 7.18 2k8qA19 PHE 6 HZ -0.07 0.09 -0.00 -0.04 7.32 7.30 2k8qA19 SER 7 H -0.54 0.48 0.25 -0.55 8.46 8.10 2k8qA19 SER 7 HA -0.19 0.17 1.02 -0.75 4.49 4.73 2k8qA19 SER 7 HB2 -0.02 -0.06 -0.00 -0.04 3.95 3.83 2k8qA19 SER 7 HB3 -0.06 0.01 -0.05 -0.04 3.93 3.78 2k8qA19 ILE 8 H -0.11 0.28 0.24 -0.55 8.25 8.12 2k8qA19 ILE 8 HA -0.22 0.09 1.13 -0.75 4.18 4.42 2k8qA19 ILE 8 HB -0.15 0.08 0.13 -0.04 1.89 1.91 2k8qA19 ILE 8 HG12 0.04 0.01 -0.20 -0.04 1.49 1.30 2k8qA19 ILE 8 HG13 0.06 0.01 -0.14 -0.04 1.21 1.10 2k8qA19 ILE 8 HG23 -0.28 -0.01 -0.10 -0.04 0.93 0.50 2k8qA19 ILE 8 HD13 0.26 -0.01 -0.09 -0.04 0.88 1.00 2k8qA19 THR 9 H -0.24 0.58 0.32 -0.55 8.28 8.40 2k8qA19 THR 9 HA -0.06 0.15 0.98 -0.75 4.39 4.71 2k8qA19 THR 9 HB 0.19 -0.03 0.09 -0.04 4.32 4.53 2k8qA19 THR 9 HG23 0.07 -0.00 0.05 -0.04 1.22 1.30 2k8qA19 GLN 10 H -0.02 0.21 0.21 -0.55 8.47 8.32 2k8qA19 GLN 10 HA -0.08 0.13 1.06 -0.75 4.36 4.72 2k8qA19 GLN 10 HB2 0.20 0.14 0.09 -0.04 2.15 2.53 2k8qA19 GLN 10 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.89 2k8qA19 GLN 10 HG2 0.06 0.04 0.06 -0.04 2.40 2.52 2k8qA19 GLN 10 HG3 0.19 -0.08 0.06 -0.04 2.39 2.52 2k8qA19 GLN 10 HE21 0.14 -0.07 0.02 -0.04 6.97 7.02 2k8qA19 GLN 10 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 2k8qA19 ASP 11 H -0.04 0.31 0.29 -0.55 8.40 8.41 2k8qA19 ASP 11 HA -0.07 0.22 0.92 -0.75 4.63 4.94 2k8qA19 ASP 11 HB2 -0.44 -0.24 0.19 -0.04 2.71 2.18 2k8qA19 ASP 11 HB3 -0.25 -0.04 0.18 -0.04 2.70 2.54 2k8qA19 GLU 12 H -0.06 0.19 0.16 -0.55 8.60 8.34 2k8qA19 GLU 12 HA 0.01 0.21 0.65 -0.75 4.29 4.41 2k8qA19 GLU 12 HB2 0.00 0.01 0.23 -0.04 2.09 2.29 2k8qA19 GLU 12 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 2k8qA19 GLU 12 HG2 -0.00 -0.00 -0.15 -0.04 2.34 2.14 2k8qA19 GLU 12 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2k8qA19 GLU 13 H -0.07 -0.06 -0.41 -0.55 8.60 7.51 2k8qA19 GLU 13 HA 0.09 0.17 0.89 -0.75 4.29 4.69 2k8qA19 GLU 13 HB2 0.33 0.04 -0.04 -0.04 2.09 2.37 2k8qA19 GLU 13 HB3 0.11 0.07 -0.03 -0.04 1.99 2.11 2k8qA19 GLU 13 HG2 -0.03 -0.11 -0.06 -0.04 2.34 2.09 2k8qA19 GLU 13 HG3 -0.23 -0.03 0.04 -0.04 2.34 2.07 2k8qA19 PHE 14 H -0.23 0.00 0.11 -0.55 8.34 7.68 2k8qA19 PHE 14 HA 0.08 0.07 0.60 -0.75 4.62 4.61 2k8qA19 PHE 14 HB2 0.07 0.08 -0.07 -0.04 3.15 3.18 2k8qA19 PHE 14 HB3 0.05 0.09 -0.20 -0.04 3.06 2.95 2k8qA19 PHE 14 HD2 0.06 0.10 -0.26 -0.04 7.28 7.14 2k8qA19 PHE 14 HE2 0.03 0.02 -0.13 -0.04 7.38 7.25 2k8qA19 PHE 14 HZ -0.03 0.02 -0.10 -0.04 7.32 7.16 2k8qA19 ILE 15 H 0.31 0.78 0.35 -0.55 8.25 9.15 2k8qA19 ILE 15 HA -0.04 0.09 1.02 -0.75 4.18 4.50 2k8qA19 ILE 15 HB 0.09 0.11 0.14 -0.04 1.89 2.19 2k8qA19 ILE 15 HG12 0.05 -0.05 -0.15 -0.04 1.49 1.30 2k8qA19 ILE 15 HG13 -0.41 -0.00 -0.10 -0.04 1.21 0.66 2k8qA19 ILE 15 HG23 -0.10 0.02 -0.18 -0.04 0.93 0.64 2k8qA19 ILE 15 HD13 -0.58 0.06 0.02 -0.04 0.88 0.34 2k8qA19 PHE 16 H 0.05 0.67 0.26 -0.55 8.34 8.76 2k8qA19 PHE 16 HA 0.15 0.30 1.08 -0.75 4.62 5.40 2k8qA19 PHE 16 HB2 0.11 -0.00 -0.09 -0.04 3.15 3.13 2k8qA19 PHE 16 HB3 -0.04 -0.04 0.07 -0.04 3.06 3.01 2k8qA19 PHE 16 HD2 0.06 0.04 -0.07 -0.04 7.28 7.27 2k8qA19 PHE 16 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.28 2k8qA19 PHE 16 HZ 0.07 -0.01 -0.11 -0.04 7.32 7.23 2k8qA19 LEU 17 H 0.08 0.74 0.27 -0.55 8.37 8.91 2k8qA19 LEU 17 HA -0.28 0.04 0.97 -0.75 4.35 4.32 2k8qA19 LEU 17 HB2 -0.00 -0.03 -0.02 -0.04 1.64 1.54 2k8qA19 LEU 17 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2k8qA19 LEU 17 HG -0.11 -0.05 -0.40 -0.04 1.64 1.04 2k8qA19 LEU 17 HD13 -0.13 0.03 -0.21 -0.04 0.93 0.58 2k8qA19 LEU 17 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.58 2k8qA19 LYS 18 H -0.41 0.71 0.48 -0.55 8.42 8.66 2k8qA19 LYS 18 HA -0.14 0.25 1.12 -0.75 4.32 4.79 2k8qA19 LYS 18 HB2 -0.41 -0.04 -0.01 -0.04 1.87 1.36 2k8qA19 LYS 18 HB3 -0.30 0.12 0.19 -0.04 1.79 1.75 2k8qA19 LYS 18 HG2 -0.03 -0.11 -0.28 -0.04 1.46 1.00 2k8qA19 LYS 18 HG3 0.13 0.04 -0.04 -0.04 1.46 1.55 2k8qA19 LYS 18 HD2 0.43 -0.00 -0.10 -0.04 1.69 1.97 2k8qA19 LYS 18 HD3 0.31 -0.02 -0.08 -0.04 1.68 1.86 2k8qA19 LYS 18 HE2 0.15 0.01 -0.07 -0.04 2.99 3.04 2k8qA19 LYS 18 HE3 0.21 -0.04 -0.05 -0.04 2.99 3.07 2k8qA19 ILE 19 H -0.03 0.61 0.36 -0.55 8.25 8.64 2k8qA19 ILE 19 HA -0.30 0.12 1.09 -0.75 4.18 4.33 2k8qA19 ILE 19 HB -0.08 -0.08 0.05 -0.04 1.89 1.74 2k8qA19 ILE 19 HG12 -0.74 0.03 -0.19 -0.04 1.49 0.55 2k8qA19 ILE 19 HG13 -0.30 0.02 -0.66 -0.04 1.21 0.23 2k8qA19 ILE 19 HG23 -0.24 0.05 -0.13 -0.04 0.93 0.57 2k8qA19 ILE 19 HD13 -0.12 0.00 -0.22 -0.04 0.88 0.50 2k8qA19 PHE 20 H -0.27 0.52 0.34 -0.55 8.34 8.38 2k8qA19 PHE 20 HA 0.07 0.07 0.83 -0.75 4.62 4.84 2k8qA19 PHE 20 HB2 0.05 0.01 0.18 -0.04 3.15 3.35 2k8qA19 PHE 20 HB3 0.05 0.04 0.04 -0.04 3.06 3.15 2k8qA19 PHE 20 HD2 0.02 0.01 -0.24 -0.04 7.28 7.04 2k8qA19 PHE 20 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.18 2k8qA19 PHE 20 HZ -0.02 0.01 -0.11 -0.04 7.32 7.16 2k8qA19 ILE 21 H 0.22 0.32 0.32 -0.55 8.25 8.57 2k8qA19 ILE 21 HA 0.20 0.10 0.70 -0.75 4.18 4.42 2k8qA19 ILE 21 HB 0.20 -0.12 0.21 -0.04 1.89 2.15 2k8qA19 ILE 21 HG12 0.19 -0.11 -0.16 -0.04 1.49 1.37 2k8qA19 ILE 21 HG13 0.17 0.34 -0.03 -0.04 1.21 1.65 2k8qA19 ILE 21 HG23 0.21 0.01 -0.22 -0.04 0.93 0.89 2k8qA19 ILE 21 HD13 0.16 0.00 -0.10 -0.04 0.88 0.90 2k8qA19 SER 22 H 0.17 0.11 0.22 -0.55 8.46 8.41 2k8qA19 SER 22 HA 0.10 0.32 1.02 -0.75 4.49 5.18 2k8qA19 SER 22 HB2 0.11 -0.07 0.09 -0.04 3.95 4.05 2k8qA19 SER 22 HB3 0.08 -0.05 0.19 -0.04 3.93 4.11 2k8qA19 ASN 23 H 0.08 0.19 0.16 -0.55 8.53 8.41 2k8qA19 ASN 23 HA 0.08 0.22 0.68 -0.75 4.76 4.99 2k8qA19 ASN 23 HB2 0.10 -0.01 0.22 -0.04 2.88 3.15 2k8qA19 ASN 23 HB3 0.10 0.06 0.09 -0.04 2.79 3.00 2k8qA19 ASN 23 HD21 0.06 0.05 0.08 -0.04 7.03 7.19 2k8qA19 ASN 23 HD22 0.05 0.03 0.05 -0.04 7.74 7.83 2k8qA19 ILE 24 H 0.10 0.06 -0.56 -0.55 8.25 7.30 2k8qA19 ILE 24 HA 0.07 0.01 0.37 -0.75 4.18 3.87 2k8qA19 ILE 24 HB 0.06 0.06 0.00 -0.04 1.89 1.98 2k8qA19 ILE 24 HG12 0.11 -0.06 -0.04 -0.04 1.49 1.45 2k8qA19 ILE 24 HG13 0.05 0.05 0.07 -0.04 1.21 1.33 2k8qA19 ILE 24 HG23 0.08 -0.00 0.03 -0.04 0.93 1.00 2k8qA19 ILE 24 HD13 0.15 0.01 0.02 -0.04 0.88 1.02 2k8qA19 ARG 25 H 0.06 0.15 0.32 -0.55 8.46 8.43 2k8qA19 ARG 25 HA 0.04 0.02 0.32 -0.75 4.34 3.96 2k8qA19 ARG 25 HB2 0.00 0.10 -0.29 -0.04 1.90 1.67 2k8qA19 ARG 25 HB3 -0.01 -0.02 0.21 -0.04 1.80 1.94 2k8qA19 ARG 25 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2k8qA19 ARG 25 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 2k8qA19 ARG 25 HD2 0.03 -0.03 0.04 -0.04 3.22 3.21 2k8qA19 ARG 25 HD3 0.03 0.01 -0.17 -0.04 3.22 3.05 2k8qA19 PHE 26 H 0.16 0.37 -0.68 -0.55 8.34 7.64 2k8qA19 PHE 26 HA -0.11 0.04 0.33 -0.75 4.62 4.13 2k8qA19 PHE 26 HB2 -0.12 0.01 -0.02 -0.04 3.15 2.98 2k8qA19 PHE 26 HB3 -0.08 -0.04 0.11 -0.04 3.06 3.01 2k8qA19 PHE 26 HD2 -0.20 0.02 -0.14 -0.04 7.28 6.91 2k8qA19 PHE 26 HE2 -0.26 -0.04 -0.14 -0.04 7.38 6.90 2k8qA19 PHE 26 HZ -0.36 -0.06 -0.10 -0.04 7.32 6.76 2k8qA19 SER 27 H -0.39 0.19 0.31 -0.55 8.46 8.03 2k8qA19 SER 27 HA -0.08 0.19 0.89 -0.75 4.49 4.74 2k8qA19 SER 27 HB2 -0.17 0.02 0.10 -0.04 3.95 3.85 2k8qA19 SER 27 HB3 -0.10 -0.08 0.13 -0.04 3.93 3.84 2k8qA19 ALA 28 H -0.08 0.20 0.11 -0.55 8.40 8.08 2k8qA19 ALA 28 HA -0.19 0.16 0.70 -0.75 4.34 4.25 2k8qA19 ALA 28 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 2k8qA19 VAL 29 H -0.18 0.12 -0.63 -0.55 8.24 7.00 2k8qA19 VAL 29 HA -0.09 0.20 0.89 -0.75 4.13 4.38 2k8qA19 VAL 29 HB -0.09 0.06 0.05 -0.04 2.12 2.10 2k8qA19 VAL 29 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 2k8qA19 VAL 29 HG23 -0.11 0.00 0.07 -0.04 0.95 0.87 2k8qA19 GLY 30 H -0.12 0.28 -0.07 -0.55 8.43 7.97 2k8qA19 GLY 30 HA2 -0.16 0.04 0.23 -0.51 4.01 3.61 2k8qA19 GLY 30 HA3 -0.20 0.25 0.77 -0.51 4.01 4.32 2k8qA19 LEU 31 H -0.19 0.06 -0.26 -0.55 8.37 7.43 2k8qA19 LEU 31 HA -0.20 -0.06 0.35 -0.75 4.35 3.69 2k8qA19 LEU 31 HB2 -0.09 0.04 0.13 -0.04 1.64 1.68 2k8qA19 LEU 31 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.50 2k8qA19 LEU 31 HG -0.28 -0.08 0.02 -0.04 1.64 1.27 2k8qA19 LEU 31 HD13 -0.32 0.03 -0.03 -0.04 0.93 0.57 2k8qA19 LEU 31 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 2k8qA19 GLU 32 H -0.15 0.10 0.03 -0.55 8.60 8.04 2k8qA19 GLU 32 HA -0.04 0.05 0.50 -0.75 4.29 4.05 2k8qA19 GLU 32 HB2 -0.07 0.08 -0.43 -0.04 2.09 1.64 2k8qA19 GLU 32 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 2k8qA19 GLU 32 HG2 -0.01 0.00 -0.15 -0.04 2.34 2.14 2k8qA19 GLU 32 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 2k8qA19 ILE 33 H -0.03 0.12 0.11 -0.55 8.25 7.91 2k8qA19 ILE 33 HA -0.05 -0.00 0.79 -0.75 4.18 4.16 2k8qA19 ILE 33 HB 0.03 -0.01 0.11 -0.04 1.89 1.99 2k8qA19 ILE 33 HG12 -0.21 -0.16 0.11 -0.04 1.49 1.19 2k8qA19 ILE 33 HG13 -0.07 -0.08 0.05 -0.04 1.21 1.07 2k8qA19 ILE 33 HG23 0.07 0.08 -0.07 -0.04 0.93 0.96 2k8qA19 ILE 33 HD13 0.26 0.02 -0.08 -0.04 0.88 1.04 2k8qA19 ILE 34 H -0.01 0.37 0.35 -0.55 8.25 8.41 2k8qA19 ILE 34 HA 0.01 0.18 0.94 -0.75 4.18 4.56 2k8qA19 ILE 34 HB 0.02 0.05 -0.10 -0.04 1.89 1.81 2k8qA19 ILE 34 HG12 0.01 -0.08 0.10 -0.04 1.49 1.48 2k8qA19 ILE 34 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 2k8qA19 ILE 34 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 2k8qA19 ILE 34 HD13 0.00 0.02 -0.44 -0.04 0.88 0.43 2k8qA19 ILE 35 H 0.01 0.19 0.15 -0.55 8.25 8.06 2k8qA19 ILE 35 HA -0.01 -0.07 1.01 -0.75 4.18 4.36 2k8qA19 ILE 35 HB 0.03 -0.05 0.01 -0.04 1.89 1.84 2k8qA19 ILE 35 HG12 0.04 0.00 -0.15 -0.04 1.49 1.35 2k8qA19 ILE 35 HG13 0.02 -0.05 -0.32 -0.04 1.21 0.81 2k8qA19 ILE 35 HG23 0.02 0.10 -0.29 -0.04 0.93 0.72 2k8qA19 ILE 35 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 2k8qA19 GLN 36 H -0.03 0.27 0.20 -0.55 8.47 8.37 2k8qA19 GLN 36 HA -0.00 0.10 0.43 -0.75 4.36 4.14 2k8qA19 GLN 36 HB2 -0.03 0.07 -0.02 -0.04 2.15 2.13 2k8qA19 GLN 36 HB3 -0.01 -0.24 0.14 -0.04 2.02 1.86 2k8qA19 GLN 36 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.37 2k8qA19 GLN 36 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 2k8qA19 GLN 36 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 2k8qA19 GLN 36 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 2k8qA19 GLU 37 H 0.00 0.09 0.15 -0.55 8.60 8.29 2k8qA19 GLU 37 HA 0.02 0.11 0.41 -0.75 4.29 4.07 2k8qA19 GLU 37 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 2k8qA19 GLU 37 HB3 0.01 0.01 0.14 -0.04 1.99 2.12 2k8qA19 GLU 37 HG2 0.00 0.01 0.12 -0.04 2.34 2.43 2k8qA19 GLU 37 HG3 0.01 -0.22 0.12 -0.04 2.34 2.20 2k8qA19 ASN 38 H 0.01 -0.15 -0.21 -0.55 8.53 7.63 2k8qA19 ASN 38 HA 0.07 0.06 0.95 -0.75 4.76 5.08 2k8qA19 ASN 38 HB2 0.07 0.30 0.13 -0.04 2.88 3.33 2k8qA19 ASN 38 HB3 0.04 0.02 -0.10 -0.04 2.79 2.71 2k8qA19 ASN 38 HD21 0.03 0.21 -0.09 -0.04 7.03 7.14 2k8qA19 ASN 38 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2k8qA19 MET 39 H -0.02 -0.08 0.12 -0.55 8.47 7.95 2k8qA19 MET 39 HA -0.20 0.07 0.65 -0.75 4.52 4.28 2k8qA19 MET 39 HB2 -0.16 0.22 0.30 -0.04 2.15 2.48 2k8qA19 MET 39 HB3 -0.06 -0.05 0.17 -0.04 2.03 2.04 2k8qA19 MET 39 HG2 -0.06 -0.22 -0.25 -0.04 2.63 2.07 2k8qA19 MET 39 HG3 -0.11 0.15 -0.24 -0.04 2.56 2.32 2k8qA19 MET 39 HE3 -0.05 0.02 -0.14 -0.04 2.10 1.89 2k8qA19 ILE 40 H -0.34 0.74 0.36 -0.55 8.25 8.46 2k8qA19 ILE 40 HA -0.08 0.04 1.05 -0.75 4.18 4.44 2k8qA19 ILE 40 HB -0.28 -0.04 0.08 -0.04 1.89 1.60 2k8qA19 ILE 40 HG12 -0.02 0.05 -0.18 -0.04 1.49 1.30 2k8qA19 ILE 40 HG13 -0.21 0.00 -0.24 -0.04 1.21 0.72 2k8qA19 ILE 40 HG23 -0.03 -0.00 -0.30 -0.04 0.93 0.56 2k8qA19 ILE 40 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 2k8qA19 ILE 41 H -0.05 0.48 0.39 -0.55 8.25 8.52 2k8qA19 ILE 41 HA -0.15 0.17 1.01 -0.75 4.18 4.45 2k8qA19 ILE 41 HB -0.03 0.11 0.21 -0.04 1.89 2.14 2k8qA19 ILE 41 HG12 -0.03 -0.13 -0.13 -0.04 1.49 1.16 2k8qA19 ILE 41 HG13 0.01 0.00 -0.06 -0.04 1.21 1.12 2k8qA19 ILE 41 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.76 2k8qA19 ILE 41 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 2k8qA19 PHE 42 H -0.31 0.74 0.33 -0.55 8.34 8.55 2k8qA19 PHE 42 HA -0.14 -0.01 0.90 -0.75 4.62 4.61 2k8qA19 PHE 42 HB2 -0.24 -0.04 -0.06 -0.04 3.15 2.77 2k8qA19 PHE 42 HB3 -0.38 0.01 0.28 -0.04 3.06 2.93 2k8qA19 PHE 42 HD2 -0.13 -0.09 -0.04 -0.04 7.28 6.97 2k8qA19 PHE 42 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 2k8qA19 PHE 42 HZ 0.00 -0.08 -0.26 -0.04 7.32 6.95 2k8qA19 HIS 43 H -0.25 0.07 0.18 -0.55 8.41 7.87 2k8qA19 HIS 43 HA -0.08 0.20 0.81 -0.75 4.63 4.79 2k8qA19 HIS 43 HB2 -0.06 -0.04 0.05 -0.04 3.26 3.17 2k8qA19 HIS 43 HB3 -0.14 0.06 -0.04 -0.04 3.20 3.04 2k8qA19 HIS 43 HD2 0.13 0.08 0.06 -0.04 6.97 7.20 2k8qA19 HIS 43 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 2k8qA19 LEU 44 H -0.80 -0.16 -0.01 -0.55 8.37 6.85 2k8qA19 LEU 44 HA -0.34 -0.05 0.29 -0.75 4.35 3.51 2k8qA19 LEU 44 HB2 -0.45 -0.10 0.06 -0.04 1.64 1.11 2k8qA19 LEU 44 HB3 -0.49 0.08 -0.13 -0.04 1.64 1.05 2k8qA19 LEU 44 HG -0.17 -0.10 0.07 -0.04 1.64 1.40 2k8qA19 LEU 44 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 2k8qA19 LEU 44 HD23 0.03 0.04 -0.10 -0.04 0.89 0.83 2k8qA19 SER 45 H -0.27 -0.04 0.05 -0.55 8.46 7.65 2k8qA19 SER 45 HA -0.24 0.01 0.34 -0.75 4.49 3.84 2k8qA19 SER 45 HB2 0.16 -0.00 -0.55 -0.04 3.95 3.52 2k8qA19 SER 45 HB3 -0.10 -0.11 0.07 -0.04 3.93 3.74 2k8qA19 PRO 46 HA -0.13 0.10 0.36 -0.51 4.44 4.26 2k8qA19 PRO 46 HB2 -0.15 0.02 0.04 -0.04 2.28 2.14 2k8qA19 PRO 46 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 2k8qA19 PRO 46 HG2 -1.45 0.03 -0.01 -0.04 2.03 0.56 2k8qA19 PRO 46 HG3 -0.35 0.05 0.05 -0.04 2.03 1.74 2k8qA19 PRO 46 HD2 -0.48 0.08 0.19 -0.04 3.68 3.43 2k8qA19 PRO 46 HD3 -0.29 0.11 0.15 -0.04 3.65 3.57 2k8qA19 TYR 47 H -0.20 0.05 -0.62 -0.55 8.29 6.96 2k8qA19 TYR 47 HA 0.11 0.12 0.88 -0.75 4.56 4.93 2k8qA19 TYR 47 HB2 0.17 0.00 -0.05 -0.04 3.06 3.14 2k8qA19 TYR 47 HB3 0.11 -0.09 -0.06 -0.04 2.98 2.89 2k8qA19 TYR 47 HD2 0.09 0.08 -0.22 -0.04 7.15 7.06 2k8qA19 TYR 47 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 2k8qA19 TYR 48 H 0.32 0.09 0.14 -0.55 8.29 8.29 2k8qA19 TYR 48 HA 0.16 0.39 0.82 -0.75 4.56 5.18 2k8qA19 TYR 48 HB2 0.08 0.03 0.04 -0.04 3.06 3.17 2k8qA19 TYR 48 HB3 0.06 -0.08 0.12 -0.04 2.98 3.05 2k8qA19 TYR 48 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.91 2k8qA19 TYR 48 HE2 -0.22 -0.05 -0.16 -0.04 6.85 6.38 2k8qA19 LEU 49 H -0.29 0.64 0.34 -0.55 8.37 8.51 2k8qA19 LEU 49 HA -0.13 0.18 0.92 -0.75 4.35 4.56 2k8qA19 LEU 49 HB2 -0.21 0.05 -0.16 -0.04 1.64 1.27 2k8qA19 LEU 49 HB3 -0.37 -0.09 -0.09 -0.04 1.64 1.06 2k8qA19 LEU 49 HG -0.33 0.05 -0.06 -0.04 1.64 1.26 2k8qA19 LEU 49 HD13 -1.29 -0.01 -0.18 -0.04 0.93 -0.59 2k8qA19 LEU 49 HD23 -0.45 -0.01 -0.17 -0.04 0.89 0.22 2k8qA19 ARG 50 H -0.15 0.26 0.09 -0.55 8.46 8.11 2k8qA19 ARG 50 HA -0.20 0.15 1.07 -0.75 4.34 4.60 2k8qA19 ARG 50 HB2 0.09 -0.04 -0.08 -0.04 1.90 1.84 2k8qA19 ARG 50 HB3 -0.00 0.15 0.13 -0.04 1.80 2.03 2k8qA19 ARG 50 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.58 2k8qA19 ARG 50 HG3 -0.05 0.02 -0.01 -0.04 1.67 1.59 2k8qA19 ARG 50 HD2 0.20 -0.03 -0.04 -0.04 3.22 3.31 2k8qA19 ARG 50 HD3 0.21 0.02 -0.06 -0.04 3.22 3.35 2k8qA19 LEU 51 H -0.22 0.56 0.23 -0.55 8.37 8.40 2k8qA19 LEU 51 HA -0.15 0.18 0.85 -0.75 4.35 4.48 2k8qA19 LEU 51 HB2 -0.45 -0.04 0.15 -0.04 1.64 1.26 2k8qA19 LEU 51 HB3 -0.55 -0.03 -0.06 -0.04 1.64 0.96 2k8qA19 LEU 51 HG -0.27 -0.00 -0.24 -0.04 1.64 1.08 2k8qA19 LEU 51 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2k8qA19 LEU 51 HD23 -0.10 0.01 -0.20 -0.04 0.89 0.56 2k8qA19 ARG 52 H -0.09 0.29 0.15 -0.55 8.46 8.26 2k8qA19 ARG 52 HA -0.19 0.03 1.00 -0.75 4.34 4.43 2k8qA19 ARG 52 HB2 -0.05 0.02 -0.01 -0.04 1.90 1.83 2k8qA19 ARG 52 HB3 -0.00 0.16 0.23 -0.04 1.80 2.14 2k8qA19 ARG 52 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 2k8qA19 ARG 52 HG3 0.02 0.04 -0.23 -0.04 1.67 1.45 2k8qA19 ARG 52 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 2k8qA19 ARG 52 HD3 -0.06 -0.08 0.08 -0.04 3.22 3.13 2k8qA19 PHE 53 H -0.24 0.14 0.03 -0.55 8.34 7.71 2k8qA19 PHE 53 HA 0.08 0.15 0.59 -0.75 4.62 4.68 2k8qA19 PHE 53 HB2 0.19 0.13 -0.04 -0.04 3.15 3.39 2k8qA19 PHE 53 HB3 0.34 -0.09 0.01 -0.04 3.06 3.28 2k8qA19 PHE 53 HD2 -0.02 0.09 -0.23 -0.04 7.28 7.08 2k8qA19 PHE 53 HE2 -0.10 0.02 -0.14 -0.04 7.38 7.12 2k8qA19 PHE 53 HZ -0.13 0.00 -0.13 -0.04 7.32 7.03 2k8qA19 PRO 54 HA -0.00 0.14 0.37 -0.51 4.44 4.44 2k8qA19 PRO 54 HB2 -0.29 0.04 0.03 -0.04 2.28 2.03 2k8qA19 PRO 54 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2k8qA19 PRO 54 HG2 0.13 0.03 0.02 -0.04 2.03 2.17 2k8qA19 PRO 54 HG3 0.07 -0.08 0.04 -0.04 2.03 2.02 2k8qA19 PRO 54 HD2 0.46 0.02 0.16 -0.04 3.68 4.28 2k8qA19 PRO 54 HD3 0.21 0.21 0.18 -0.04 3.65 4.21 2k8qA19 HIS 55 H 0.36 -0.06 -0.62 -0.55 8.41 7.55 2k8qA19 HIS 55 HA 0.01 0.24 0.84 -0.75 4.63 4.96 2k8qA19 HIS 55 HB2 0.12 -0.04 -0.10 -0.04 3.26 3.21 2k8qA19 HIS 55 HB3 -0.06 -0.07 0.10 -0.04 3.20 3.13 2k8qA19 HIS 55 HD2 -0.46 -0.16 -0.05 -0.04 6.97 6.25 2k8qA19 HIS 55 HE1 -0.25 -0.01 -0.03 -0.04 7.75 7.43 2k8qA19 GLU 56 H 0.19 0.14 0.12 -0.55 8.60 8.50 2k8qA19 GLU 56 HA 0.14 0.14 1.07 -0.75 4.29 4.88 2k8qA19 GLU 56 HB2 0.07 0.24 0.09 -0.04 2.09 2.45 2k8qA19 GLU 56 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 2k8qA19 GLU 56 HG2 0.08 -0.07 0.07 -0.04 2.34 2.38 2k8qA19 GLU 56 HG3 0.08 -0.07 0.17 -0.04 2.34 2.49 2k8qA19 LEU 57 H 0.14 0.35 0.24 -0.55 8.37 8.55 2k8qA19 LEU 57 HA 0.16 -0.03 0.86 -0.75 4.35 4.58 2k8qA19 LEU 57 HB2 0.12 0.08 -0.13 -0.04 1.64 1.67 2k8qA19 LEU 57 HB3 0.16 0.08 0.02 -0.04 1.64 1.85 2k8qA19 LEU 57 HG 0.34 -0.08 -0.22 -0.04 1.64 1.64 2k8qA19 LEU 57 HD13 0.26 0.02 -0.12 -0.04 0.93 1.04 2k8qA19 LEU 57 HD23 0.30 -0.02 -0.21 -0.04 0.89 0.92 2k8qA19 ILE 58 H 0.10 0.61 0.24 -0.55 8.25 8.64 2k8qA19 ILE 58 HA 0.05 0.25 0.83 -0.75 4.18 4.55 2k8qA19 ILE 58 HB 0.05 0.06 -0.20 -0.04 1.89 1.76 2k8qA19 ILE 58 HG12 0.03 -0.09 -0.44 -0.04 1.49 0.95 2k8qA19 ILE 58 HG13 0.03 0.03 0.00 -0.04 1.21 1.24 2k8qA19 ILE 58 HG23 0.06 -0.04 -0.24 -0.04 0.93 0.67 2k8qA19 ILE 58 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 2k8qA19 ASP 59 H 0.03 0.25 0.08 -0.55 8.40 8.22 2k8qA19 ASP 59 HA 0.04 0.06 0.93 -0.75 4.63 4.90 2k8qA19 ASP 59 HB2 0.03 -0.06 0.13 -0.04 2.71 2.77 2k8qA19 ASP 59 HB3 0.02 0.07 0.24 -0.04 2.70 2.99 2k8qA19 ASP 60 H 0.03 0.10 0.16 -0.55 8.40 8.14 2k8qA19 ASP 60 HA 0.01 0.29 0.87 -0.75 4.63 5.05 2k8qA19 ASP 60 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 2k8qA19 ASP 60 HB3 0.01 -0.22 0.15 -0.04 2.70 2.60 2k8qA19 GLU 61 H 0.00 0.14 0.18 -0.55 8.60 8.38 2k8qA19 GLU 61 HA -0.00 0.20 0.50 -0.75 4.29 4.23 2k8qA19 GLU 61 HB2 -0.01 0.05 0.07 -0.04 2.09 2.17 2k8qA19 GLU 61 HB3 -0.00 0.02 0.12 -0.04 1.99 2.10 2k8qA19 GLU 61 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 2k8qA19 GLU 61 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 2k8qA19 ARG 62 H -0.01 -0.06 -0.15 -0.55 8.46 7.69 2k8qA19 ARG 62 HA -0.05 0.13 0.44 -0.75 4.34 4.11 2k8qA19 ARG 62 HB2 -0.11 0.02 -0.03 -0.04 1.90 1.74 2k8qA19 ARG 62 HB3 -0.04 0.01 0.05 -0.04 1.80 1.78 2k8qA19 ARG 62 HG2 -0.01 -0.19 0.04 -0.04 1.67 1.46 2k8qA19 ARG 62 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 2k8qA19 ARG 62 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 2k8qA19 ARG 62 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 2k8qA19 SER 63 H -0.01 -0.08 -0.34 -0.55 8.46 7.48 2k8qA19 SER 63 HA -0.02 -0.04 0.28 -0.75 4.49 3.95 2k8qA19 SER 63 HB2 0.03 -0.23 0.26 -0.04 3.95 3.96 2k8qA19 SER 63 HB3 0.02 0.18 0.19 -0.04 3.93 4.27 2k8qA19 THR 64 H 0.01 0.22 0.30 -0.55 8.28 8.26 2k8qA19 THR 64 HA 0.03 0.06 0.47 -0.75 4.39 4.19 2k8qA19 THR 64 HB -0.00 0.29 -0.03 -0.04 4.32 4.53 2k8qA19 THR 64 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 2k8qA19 ALA 65 H 0.05 0.21 0.24 -0.55 8.40 8.35 2k8qA19 ALA 65 HA 0.11 0.23 1.22 -0.75 4.34 5.14 2k8qA19 ALA 65 HB3 0.12 -0.02 0.06 -0.04 1.41 1.53 2k8qA19 GLN 66 H 0.13 0.56 0.34 -0.55 8.47 8.96 2k8qA19 GLN 66 HA 0.12 0.17 1.00 -0.75 4.36 4.89 2k8qA19 GLN 66 HB2 0.07 -0.04 0.04 -0.04 2.15 2.18 2k8qA19 GLN 66 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 2k8qA19 GLN 66 HG2 0.04 0.05 -0.11 -0.04 2.40 2.34 2k8qA19 GLN 66 HG3 0.05 -0.07 -0.45 -0.04 2.39 1.89 2k8qA19 GLN 66 HE21 0.00 0.04 -0.16 -0.04 6.97 6.82 2k8qA19 GLN 66 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 2k8qA19 TYR 67 H 0.21 0.18 0.15 -0.55 8.29 8.28 2k8qA19 TYR 67 HA 0.05 0.10 0.76 -0.75 4.56 4.72 2k8qA19 TYR 67 HB2 0.19 0.01 0.01 -0.04 3.06 3.23 2k8qA19 TYR 67 HB3 0.05 -0.01 0.12 -0.04 2.98 3.10 2k8qA19 TYR 67 HD2 -0.12 0.04 -0.07 -0.04 7.15 6.95 2k8qA19 TYR 67 HE2 -0.33 0.04 -0.21 -0.04 6.85 6.32 2k8qA19 ASP 68 H 0.09 0.71 0.34 -0.55 8.40 8.99 2k8qA19 ASP 68 HA -0.25 0.12 0.92 -0.75 4.63 4.65 2k8qA19 ASP 68 HB2 0.03 0.18 0.08 -0.04 2.71 2.96 2k8qA19 ASP 68 HB3 -0.05 -0.23 -0.01 -0.04 2.70 2.36 2k8qA19 SER 69 H -0.39 0.22 0.18 -0.55 8.46 7.93 2k8qA19 SER 69 HA -0.41 0.20 0.67 -0.75 4.49 4.20 2k8qA19 SER 69 HB2 -0.15 0.06 0.03 -0.04 3.95 3.84 2k8qA19 SER 69 HB3 -0.41 0.07 0.05 -0.04 3.93 3.59 2k8qA19 LYS 70 H -0.14 0.07 0.09 -0.55 8.42 7.88 2k8qA19 LYS 70 HA -0.05 0.11 0.36 -0.75 4.32 3.99 2k8qA19 LYS 70 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 2k8qA19 LYS 70 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 2k8qA19 LYS 70 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 2k8qA19 LYS 70 HG3 -0.07 -0.25 0.01 -0.04 1.46 1.10 2k8qA19 LYS 70 HD2 -0.02 0.10 -0.50 -0.04 1.69 1.24 2k8qA19 LYS 70 HD3 -0.02 0.04 -0.10 -0.04 1.68 1.56 2k8qA19 LYS 70 HE2 -0.01 -0.11 -0.09 -0.04 2.99 2.75 2k8qA19 LYS 70 HE3 0.02 0.05 -0.11 -0.04 2.99 2.90 2k8qA19 ASP 71 H -0.06 -0.12 -0.66 -0.55 8.40 7.02 2k8qA19 ASP 71 HA -0.01 0.26 0.85 -0.75 4.63 4.98 2k8qA19 ASP 71 HB2 0.01 0.00 -0.12 -0.04 2.71 2.56 2k8qA19 ASP 71 HB3 0.03 -0.08 -0.06 -0.04 2.70 2.55 2k8qA19 GLU 72 H -0.06 -0.15 -0.33 -0.55 8.60 7.52 2k8qA19 GLU 72 HA 0.07 0.00 0.41 -0.75 4.29 4.02 2k8qA19 GLU 72 HB2 0.06 0.25 0.21 -0.04 2.09 2.58 2k8qA19 GLU 72 HB3 0.09 -0.18 0.19 -0.04 1.99 2.05 2k8qA19 GLU 72 HG2 0.04 -0.14 0.00 -0.04 2.34 2.20 2k8qA19 GLU 72 HG3 0.00 0.23 -0.04 -0.04 2.34 2.49 2k8qA19 CYS 73 H 0.07 -0.07 -0.25 -0.55 8.50 7.70 2k8qA19 CYS 73 HA 0.20 0.18 0.99 -0.75 4.58 5.20 2k8qA19 CYS 73 HB2 0.26 0.16 0.14 -0.04 2.97 3.49 2k8qA19 CYS 73 HB3 0.20 0.07 -0.06 -0.04 2.97 3.13 2k8qA19 ILE 74 H 0.17 0.63 0.33 -0.55 8.25 8.83 2k8qA19 ILE 74 HA 0.25 0.10 1.05 -0.75 4.18 4.83 2k8qA19 ILE 74 HB 0.17 -0.01 0.05 -0.04 1.89 2.06 2k8qA19 ILE 74 HG12 0.22 0.01 -0.28 -0.04 1.49 1.40 2k8qA19 ILE 74 HG13 0.29 0.01 -0.15 -0.04 1.21 1.33 2k8qA19 ILE 74 HG23 0.26 -0.01 -0.19 -0.04 0.93 0.94 2k8qA19 ILE 74 HD13 0.21 0.00 -0.14 -0.04 0.88 0.91 2k8qA19 ASN 75 H 0.20 0.60 0.30 -0.55 8.53 9.08 2k8qA19 ASN 75 HA 0.27 0.25 1.07 -0.75 4.76 5.59 2k8qA19 ASN 75 HB2 0.19 -0.06 0.20 -0.04 2.88 3.16 2k8qA19 ASN 75 HB3 0.42 0.02 0.01 -0.04 2.79 3.20 2k8qA19 ASN 75 HD21 0.14 0.48 0.11 -0.04 7.03 7.72 2k8qA19 ASN 75 HD22 0.11 -0.09 -0.14 -0.04 7.74 7.59 2k8qA19 VAL 76 H 0.17 0.84 0.36 -0.55 8.24 9.06 2k8qA19 VAL 76 HA 0.15 0.10 1.04 -0.75 4.13 4.66 2k8qA19 VAL 76 HB 0.07 -0.04 0.10 -0.04 2.12 2.21 2k8qA19 VAL 76 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 2k8qA19 VAL 76 HG23 0.15 0.02 -0.23 -0.04 0.95 0.85 2k8qA19 LYS 77 H 0.12 0.48 0.24 -0.55 8.42 8.70 2k8qA19 LYS 77 HA 0.27 0.31 1.12 -0.75 4.32 5.26 2k8qA19 LYS 77 HB2 0.07 -0.03 0.06 -0.04 1.87 1.92 2k8qA19 LYS 77 HB3 -0.01 -0.04 0.29 -0.04 1.79 1.98 2k8qA19 LYS 77 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 2k8qA19 LYS 77 HG3 -0.44 -0.03 -0.03 -0.04 1.46 0.91 2k8qA19 LYS 77 HD2 -0.17 0.14 -0.01 -0.04 1.69 1.62 2k8qA19 LYS 77 HD3 -0.35 -0.15 -0.27 -0.04 1.68 0.86 2k8qA19 LYS 77 HE2 -1.04 -0.07 -0.08 -0.04 2.99 1.76 2k8qA19 LYS 77 HE3 -0.30 0.04 -0.04 -0.04 2.99 2.66 2k8qA19 VAL 78 H 0.26 0.47 0.27 -0.55 8.24 8.69 2k8qA19 VAL 78 HA 0.08 0.04 0.72 -0.75 4.13 4.22 2k8qA19 VAL 78 HB 0.10 0.08 -0.18 -0.04 2.12 2.08 2k8qA19 VAL 78 HG13 0.16 0.00 -0.06 -0.04 0.97 1.02 2k8qA19 VAL 78 HG23 0.11 0.04 -0.13 -0.04 0.95 0.92 2k8qA19 ALA 79 H 0.08 0.15 0.23 -0.55 8.40 8.32 2k8qA19 ALA 79 HA 0.21 0.03 0.76 -0.75 4.34 4.59 2k8qA19 ALA 79 HB3 0.08 0.02 0.13 -0.04 1.41 1.59 2k8qA19 LYS 80 H 0.15 0.18 0.19 -0.55 8.42 8.38 2k8qA19 LYS 80 HA 0.15 0.15 0.80 -0.75 4.32 4.67 2k8qA19 LYS 80 HB2 0.10 0.08 -0.05 -0.04 1.87 1.95 2k8qA19 LYS 80 HB3 0.09 -0.06 0.12 -0.04 1.79 1.90 2k8qA19 LYS 80 HG2 0.33 0.06 -0.11 -0.04 1.46 1.70 2k8qA19 LYS 80 HG3 0.30 0.02 -0.16 -0.04 1.46 1.58 2k8qA19 LYS 80 HD2 0.20 -0.02 -0.11 -0.04 1.69 1.72 2k8qA19 LYS 80 HD3 0.18 -0.01 -0.02 -0.04 1.68 1.78 2k8qA19 LYS 80 HE2 0.33 -0.02 -0.14 -0.04 2.99 3.12 2k8qA19 LYS 80 HE3 0.10 -0.10 -0.26 -0.04 2.99 2.68 2k8qA19 LEU 81 H 0.08 0.30 0.22 -0.55 8.37 8.42 2k8qA19 LEU 81 HA 0.05 0.11 0.53 -0.75 4.35 4.28 2k8qA19 LEU 81 HB2 0.05 0.01 0.15 -0.04 1.64 1.80 2k8qA19 LEU 81 HB3 0.04 -0.03 0.09 -0.04 1.64 1.70 2k8qA19 LEU 81 HG 0.07 0.18 -0.11 -0.04 1.64 1.74 2k8qA19 LEU 81 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 2k8qA19 LEU 81 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 2k8qA19 ASN 82 H 0.02 0.05 -0.20 -0.55 8.53 7.86 2k8qA19 ASN 82 HA 0.02 0.13 0.77 -0.75 4.76 4.92 2k8qA19 ASN 82 HB2 -0.04 -0.03 0.03 -0.04 2.88 2.81 2k8qA19 ASN 82 HB3 -0.00 0.05 0.03 -0.04 2.79 2.84 2k8qA19 ASN 82 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 2k8qA19 ASN 82 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 2k8qA19 LYS 83 H 0.02 0.13 0.07 -0.55 8.42 8.08 2k8qA19 LYS 83 HA 0.04 0.06 0.37 -0.75 4.32 4.03 2k8qA19 LYS 83 HB2 0.04 0.00 0.13 -0.04 1.87 2.00 2k8qA19 LYS 83 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2k8qA19 LYS 83 HG2 0.03 0.04 0.17 -0.04 1.46 1.66 2k8qA19 LYS 83 HG3 0.05 0.01 0.25 -0.04 1.46 1.72 2k8qA19 LYS 83 HD2 0.05 -0.02 0.09 -0.04 1.69 1.76 2k8qA19 LYS 83 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 2k8qA19 LYS 83 HE2 0.06 0.12 0.20 -0.04 2.99 3.33 2k8qA19 LYS 83 HE3 0.08 -0.01 0.14 -0.04 2.99 3.17 2k8qA19 ASN 84 H 0.02 0.38 0.14 -0.55 8.53 8.52 2k8qA19 ASN 84 HA 0.01 -0.04 0.39 -0.75 4.76 4.36 2k8qA19 ASN 84 HB2 0.01 0.12 -0.40 -0.04 2.88 2.57 2k8qA19 ASN 84 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 2k8qA19 ASN 84 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2k8qA19 ASN 84 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2k8qA19 GLU 85 H -0.00 0.03 -0.47 -0.55 8.60 7.61 2k8qA19 GLU 85 HA -0.04 0.10 0.73 -0.75 4.29 4.33 2k8qA19 GLU 85 HB2 -0.11 0.08 -0.06 -0.04 2.09 1.95 2k8qA19 GLU 85 HB3 -0.13 -0.02 0.07 -0.04 1.99 1.86 2k8qA19 GLU 85 HG2 -0.76 0.18 -0.10 -0.04 2.34 1.62 2k8qA19 GLU 85 HG3 -0.41 -0.03 0.03 -0.04 2.34 1.89 2k8qA19 TYR 86 H -0.02 0.14 0.12 -0.55 8.29 7.98 2k8qA19 TYR 86 HA 0.03 0.20 0.83 -0.75 4.56 4.87 2k8qA19 TYR 86 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 2k8qA19 TYR 86 HB3 -0.04 0.05 -0.11 -0.04 2.98 2.83 2k8qA19 TYR 86 HD2 -0.04 0.07 0.03 -0.04 7.15 7.18 2k8qA19 TYR 86 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.71 2k8qA19 PHE 87 H 0.27 0.21 0.16 -0.55 8.34 8.43 2k8qA19 PHE 87 HA -0.28 0.24 0.81 -0.75 4.62 4.64 2k8qA19 PHE 87 HB2 -0.16 0.01 -0.04 -0.04 3.15 2.92 2k8qA19 PHE 87 HB3 -0.14 -0.18 0.05 -0.04 3.06 2.75 2k8qA19 PHE 87 HD2 -0.06 -0.09 -0.18 -0.04 7.28 6.91 2k8qA19 PHE 87 HE2 0.04 0.03 -0.19 -0.04 7.38 7.21 2k8qA19 PHE 87 HZ -0.00 0.01 -0.19 -0.04 7.32 7.09 2k8qA19 GLU 88 H 0.07 0.17 0.14 -0.55 8.60 8.43 2k8qA19 GLU 88 HA 0.12 0.23 0.86 -0.75 4.29 4.74 2k8qA19 GLU 88 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.05 2k8qA19 GLU 88 HB3 0.05 0.04 0.16 -0.04 1.99 2.21 2k8qA19 GLU 88 HG2 0.25 0.07 0.06 -0.04 2.34 2.69 2k8qA19 GLU 88 HG3 0.25 0.01 -0.14 -0.04 2.34 2.42 2k8qA19 ASP 89 H 0.09 0.03 0.04 -0.55 8.40 8.01 2k8qA19 ASP 89 HA 0.04 0.24 0.82 -0.75 4.63 4.98 2k8qA19 ASP 89 HB2 0.11 -0.07 0.07 -0.04 2.71 2.79 2k8qA19 ASP 89 HB3 0.11 0.09 0.23 -0.04 2.70 3.08 2k8qA19 LEU 90 H -0.00 0.14 -0.11 -0.55 8.37 7.85 2k8qA19 LEU 90 HA -0.11 0.25 0.72 -0.75 4.35 4.44 2k8qA19 LEU 90 HB2 -0.11 0.03 -0.08 -0.04 1.64 1.44 2k8qA19 LEU 90 HB3 -0.22 0.08 -0.03 -0.04 1.64 1.43 2k8qA19 LEU 90 HG -0.32 -0.19 -0.16 -0.04 1.64 0.92 2k8qA19 LEU 90 HD13 -0.65 0.02 -0.24 -0.04 0.93 0.02 2k8qA19 LEU 90 HD23 -1.21 0.03 -0.15 -0.04 0.89 -0.48 2k8qA19 ASP 91 H -0.01 0.04 -0.33 -0.55 8.40 7.55 2k8qA19 ASP 91 HA -0.05 0.26 0.88 -0.75 4.63 4.98 2k8qA19 ASP 91 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 2k8qA19 ASP 91 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 2k8qA19 LEU 92 H -0.01 0.15 -0.36 -0.55 8.37 7.61 2k8qA19 LEU 92 HA -0.03 0.30 0.96 -0.75 4.35 4.83 2k8qA19 LEU 92 HB2 0.02 -0.01 0.23 -0.04 1.64 1.84 2k8qA19 LEU 92 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 2k8qA19 LEU 92 HG 0.01 -0.23 -0.39 -0.04 1.64 0.99 2k8qA19 LEU 92 HD13 0.03 0.00 0.08 -0.04 0.93 0.99 2k8qA19 LEU 92 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 2k8qA19 PRO 93 HA -0.07 0.10 0.40 -0.51 4.44 4.36 2k8qA19 PRO 93 HB2 -0.28 0.10 0.06 -0.04 2.28 2.12 2k8qA19 PRO 93 HB3 -0.67 0.10 0.12 -0.04 2.02 1.54 2k8qA19 PRO 93 HG2 -0.12 0.04 0.03 -0.04 2.03 1.95 2k8qA19 PRO 93 HG3 -0.21 0.08 0.07 -0.04 2.03 1.94 2k8qA19 PRO 93 HD2 -0.07 0.11 0.23 -0.04 3.68 3.91 2k8qA19 PRO 93 HD3 -0.13 0.20 -0.06 -0.04 3.65 3.62 2k8qA19 THR 94 H -0.01 -0.01 -0.50 -0.55 8.28 7.21 2k8qA19 THR 94 HA 0.03 0.25 0.75 -0.75 4.39 4.67 2k8qA19 THR 94 HB 0.01 0.05 -0.01 -0.04 4.32 4.33 2k8qA19 THR 94 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.16 2k8qA19 LYS 95 H 0.03 0.02 -0.06 -0.55 8.42 7.86 2k8qA19 LYS 95 HA 0.03 0.09 0.44 -0.75 4.32 4.12 2k8qA19 LYS 95 HB2 0.05 0.00 0.21 -0.04 1.87 2.09 2k8qA19 LYS 95 HB3 0.06 0.09 0.02 -0.04 1.79 1.92 2k8qA19 LYS 95 HG2 0.03 -0.00 0.07 -0.04 1.46 1.51 2k8qA19 LYS 95 HG3 0.03 0.05 0.06 -0.04 1.46 1.55 2k8qA19 LYS 95 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2k8qA19 LYS 95 HD3 0.02 -0.07 0.07 -0.04 1.68 1.66 2k8qA19 LYS 95 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2k8qA19 LYS 95 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 2k8qA19 LEU 96 H 0.08 0.18 -0.16 -0.55 8.37 7.93 2k8qA19 LEU 96 HA 0.06 0.08 0.54 -0.75 4.35 4.29 2k8qA19 LEU 96 HB2 0.18 0.06 0.03 -0.04 1.64 1.86 2k8qA19 LEU 96 HB3 0.07 -0.17 0.15 -0.04 1.64 1.64 2k8qA19 LEU 96 HG 0.15 0.11 0.14 -0.04 1.64 1.99 2k8qA19 LEU 96 HD13 0.27 -0.04 -0.09 -0.04 0.93 1.03 2k8qA19 LEU 96 HD23 0.34 -0.03 -0.10 -0.04 0.89 1.06 2k8qA19 LEU 97 H 0.09 0.02 -0.33 -0.55 8.37 7.60 2k8qA19 LEU 97 HA 0.04 0.06 0.48 -0.75 4.35 4.18 2k8qA19 LEU 97 HB2 0.08 0.09 0.26 -0.04 1.64 2.03 2k8qA19 LEU 97 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.63 2k8qA19 LEU 97 HG 0.07 -0.03 0.09 -0.04 1.64 1.72 2k8qA19 LEU 97 HD13 0.19 0.01 0.01 -0.04 0.93 1.11 2k8qA19 LEU 97 HD23 0.12 -0.00 0.05 -0.04 0.89 1.02 2k8qA19 ALA 98 H 0.04 0.41 -0.18 -0.55 8.40 8.13 2k8qA19 ALA 98 HA 0.02 -0.07 0.37 -0.75 4.34 3.91 2k8qA19 ALA 98 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 2k8qA19 ARG 99 H 0.02 0.08 0.20 -0.55 8.46 8.20 2k8qA19 ARG 99 HA 0.01 0.22 0.95 -0.75 4.34 4.77 2k8qA19 ARG 99 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 2k8qA19 ARG 99 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 2k8qA19 ARG 99 HG2 0.02 0.06 -0.04 -0.04 1.67 1.67 2k8qA19 ARG 99 HG3 0.02 -0.08 -0.01 -0.04 1.67 1.56 2k8qA19 ARG 99 HD2 0.02 0.41 -0.42 -0.04 3.22 3.19 2k8qA19 ARG 99 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.12 2k8qA19 GLN 100 H 0.01 0.23 0.14 -0.55 8.47 8.29 2k8qA19 GLN 100 HA 0.01 0.15 0.96 -0.75 4.36 4.72 2k8qA19 GLN 100 HB2 0.01 0.03 -0.08 -0.04 2.15 2.06 2k8qA19 GLN 100 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 2k8qA19 GLN 100 HG2 0.00 0.25 -0.21 -0.04 2.40 2.40 2k8qA19 GLN 100 HG3 0.00 -0.09 0.06 -0.04 2.39 2.33 2k8qA19 GLN 100 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2k8qA19 GLN 100 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2k8qA19 GLY 101 H 0.00 0.11 0.12 -0.55 8.43 8.11 2k8qA19 GLY 101 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 2k8qA19 GLY 101 HA3 0.00 0.05 0.29 -0.51 4.01 3.83 2k8qA19 ASP 102 H -0.00 0.10 0.16 -0.55 8.40 8.11 2k8qA19 ASP 102 HA -0.00 0.01 0.51 -0.75 4.63 4.40 2k8qA19 ASP 102 HB2 -0.00 0.07 0.02 -0.04 2.71 2.75 2k8qA19 ASP 102 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 2k8qA19 LEU 103 H -0.00 0.04 0.27 -0.55 8.37 8.13 2k8qA19 LEU 103 HA -0.00 0.21 0.88 -0.75 4.35 4.68 2k8qA19 LEU 103 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.61 2k8qA19 LEU 103 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.59 2k8qA19 LEU 103 HG -0.00 -0.05 -0.03 -0.04 1.64 1.52 2k8qA19 LEU 103 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2k8qA19 LEU 103 HD23 -0.00 0.04 0.06 -0.04 0.89 0.95 2k8qA19 ALA 104 H -0.00 -0.10 0.14 -0.55 8.40 7.89 2k8qA19 ALA 104 HA -0.00 0.04 0.38 -0.75 4.34 4.00 2k8qA19 ALA 104 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2k8qA19 GLY 105 H -0.00 0.08 -0.01 -0.55 8.43 7.95 2k8qA19 GLY 105 HA2 -0.00 0.22 0.77 -0.51 4.01 4.49 2k8qA19 GLY 105 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 2k8qA19 ALA 106 H 0.00 0.13 0.11 -0.55 8.40 8.09 2k8qA19 ALA 106 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2k8qA19 ALA 106 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2k8qA19 ASP 107 H 0.00 0.14 0.30 -0.55 8.40 8.29 2k8qA19 ASP 107 HA 0.00 0.07 0.59 -0.75 4.63 4.53 2k8qA19 ASP 107 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 2k8qA19 ASP 107 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2k8qA19 ALA 108 H 0.00 0.09 0.17 -0.55 8.40 8.12 2k8qA19 ALA 108 HA 0.00 0.19 0.80 -0.75 4.34 4.57 2k8qA19 ALA 108 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2k8qA19 LEU 109 H 0.00 0.27 0.21 -0.55 8.37 8.31 2k8qA19 LEU 109 HA 0.01 0.09 0.47 -0.75 4.35 4.16 2k8qA19 LEU 109 HB2 0.01 -0.04 0.06 -0.04 1.64 1.62 2k8qA19 LEU 109 HB3 0.01 0.16 -0.33 -0.04 1.64 1.43 2k8qA19 LEU 109 HG 0.00 -0.02 -0.08 -0.04 1.64 1.51 2k8qA19 LEU 109 HD13 0.00 -0.02 -0.27 -0.04 0.93 0.61 2k8qA19 LEU 109 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2k8qA19 THR 110 H 0.01 0.21 0.04 -0.55 8.28 7.99 2k8qA19 THR 110 HA 0.00 0.09 0.68 -0.75 4.39 4.40 2k8qA19 THR 110 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2k8qA19 THR 110 HG23 0.00 0.03 -0.05 -0.04 1.22 1.17 2k8qA19 GLU 111 H 0.00 0.12 0.10 -0.55 8.60 8.28 2k8qA19 GLU 111 HA 0.01 0.07 0.60 -0.75 4.29 4.21 2k8qA19 GLU 111 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 2k8qA19 GLU 111 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2k8qA19 GLU 111 HG2 0.00 -0.07 0.10 -0.04 2.34 2.33 2k8qA19 GLU 111 HG3 0.00 0.09 -0.17 -0.04 2.34 2.23 2k8qA19 ASN 112 H 0.01 0.08 0.19 -0.55 8.53 8.26 2k8qA19 ASN 112 HA 0.01 0.18 0.71 -0.75 4.76 4.90 2k8qA19 ASN 112 HB2 0.01 -0.02 0.06 -0.04 2.88 2.88 2k8qA19 ASN 112 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 2k8qA19 ASN 112 HD21 0.01 0.00 -0.05 -0.04 7.03 6.94 2k8qA19 ASN 112 HD22 0.01 -0.02 -0.26 -0.04 7.74 7.43 2k8qA19 THR 113 H 0.00 0.21 0.13 -0.55 8.28 8.08 2k8qA19 THR 113 HA 0.00 0.11 0.76 -0.75 4.39 4.51 2k8qA19 THR 113 HB 0.00 -0.02 -0.03 -0.04 4.32 4.23 2k8qA19 THR 113 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2k8qA19 ASP 114 H 0.00 0.14 0.10 -0.55 8.40 8.10 2k8qA19 ASP 114 HA 0.00 0.03 0.57 -0.75 4.63 4.47 2k8qA19 ASP 114 HB2 0.00 0.10 0.03 -0.04 2.71 2.80 2k8qA19 ASP 114 HB3 0.00 -0.02 0.10 -0.04 2.70 2.74 2k8qA19 ALA 115 H 0.00 0.09 0.22 -0.55 8.40 8.16 2k8qA19 ALA 115 HA 0.00 0.15 0.67 -0.75 4.34 4.40 2k8qA19 ALA 115 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2k8qA19 LYS 116 H 0.00 0.14 0.15 -0.55 8.42 8.16 2k8qA19 LYS 116 HA 0.00 0.17 0.89 -0.75 4.32 4.63 2k8qA19 LYS 116 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 2k8qA19 LYS 116 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 2k8qA19 LYS 116 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2k8qA19 LYS 116 HG3 0.00 -0.07 0.08 -0.04 1.46 1.43 2k8qA19 LYS 116 HD2 0.00 0.22 -0.62 -0.04 1.69 1.25 2k8qA19 LYS 116 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2k8qA19 LYS 116 HE2 0.00 -0.06 -0.19 -0.04 2.99 2.71 2k8qA19 LYS 116 HE3 0.00 -0.05 -0.19 -0.04 2.99 2.71 2k8qA19 LYS 117 H 0.00 0.13 0.13 -0.55 8.42 8.12 2k8qA19 LYS 117 HA 0.00 0.08 0.54 -0.75 4.32 4.18 2k8qA19 LYS 117 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 2k8qA19 LYS 117 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 2k8qA19 LYS 117 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2k8qA19 LYS 117 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 2k8qA19 LYS 117 HD2 0.00 -0.09 -0.63 -0.04 1.69 0.93 2k8qA19 LYS 117 HD3 0.00 0.20 -0.36 -0.04 1.68 1.49 2k8qA19 LYS 117 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 2k8qA19 LYS 117 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2k8qA19 THR 118 H 0.00 0.13 0.15 -0.55 8.28 8.01 2k8qA19 THR 118 HA 0.00 0.06 0.45 -0.75 4.39 4.15 2k8qA19 THR 118 HB 0.00 -0.02 0.15 -0.04 4.32 4.42 2k8qA19 THR 118 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2k8qA19 GLN 119 H 0.00 0.18 0.20 -0.55 8.47 8.31 2k8qA19 GLN 119 HA 0.00 0.04 0.51 -0.75 4.36 4.16 2k8qA19 GLN 119 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 2k8qA19 GLN 119 HB3 0.00 -0.00 0.21 -0.04 2.02 2.19 2k8qA19 GLN 119 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 2k8qA19 GLN 119 HG3 0.00 0.00 -0.06 -0.04 2.39 2.29 2k8qA19 GLN 119 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2k8qA19 GLN 119 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2k8qA19 LYS 120 H 0.00 0.21 0.12 -0.55 8.42 8.20 2k8qA19 LYS 120 HA 0.00 0.21 0.91 -0.75 4.32 4.69 2k8qA19 LYS 120 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 2k8qA19 LYS 120 HB3 0.00 -0.02 -0.08 -0.04 1.79 1.65 2k8qA19 LYS 120 HG2 0.00 0.17 0.04 -0.04 1.46 1.63 2k8qA19 LYS 120 HG3 0.00 -0.03 0.14 -0.04 1.46 1.53 2k8qA19 LYS 120 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2k8qA19 LYS 120 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2k8qA19 LYS 120 HE2 0.00 0.04 0.07 -0.04 2.99 3.05 2k8qA19 LYS 120 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2k8qA19 PRO 121 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2k8qA19 PRO 121 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2k8qA19 PRO 121 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 2k8qA19 PRO 121 HG2 0.00 0.03 -0.08 -0.04 2.03 1.93 2k8qA19 PRO 121 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 2k8qA19 PRO 121 HD2 0.00 0.23 -0.03 -0.04 3.68 3.84 2k8qA19 PRO 121 HD3 0.00 -0.01 -0.40 -0.04 3.65 3.20 2k8qA19 LEU 122 H 0.00 0.17 0.12 -0.55 8.37 8.11 2k8qA19 LEU 122 HA 0.00 0.17 0.86 -0.75 4.35 4.63 2k8qA19 LEU 122 HB2 0.00 0.07 -0.12 -0.04 1.64 1.54 2k8qA19 LEU 122 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 2k8qA19 LEU 122 HG 0.00 0.01 -0.17 -0.04 1.64 1.44 2k8qA19 LEU 122 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 2k8qA19 LEU 122 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2k8qA19 ILE 123 H 0.00 0.22 0.06 -0.55 8.25 7.98 2k8qA19 ILE 123 HA 0.00 0.14 0.94 -0.75 4.18 4.51 2k8qA19 ILE 123 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2k8qA19 ILE 123 HG12 0.00 0.04 -0.12 -0.04 1.49 1.37 2k8qA19 ILE 123 HG13 0.00 -0.07 -0.25 -0.04 1.21 0.85 2k8qA19 ILE 123 HG23 0.00 0.05 -0.10 -0.04 0.93 0.84 2k8qA19 ILE 123 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 2k8qA19 GLN 124 H 0.00 0.15 0.12 -0.55 8.47 8.19 2k8qA19 GLN 124 HA 0.00 0.03 0.45 -0.75 4.36 4.08 2k8qA19 GLN 124 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2k8qA19 GLN 124 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2k8qA19 GLN 124 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.30 2k8qA19 GLN 124 HG3 0.00 0.17 -0.19 -0.04 2.39 2.32 2k8qA19 GLN 124 HE21 0.00 0.13 0.05 -0.04 6.97 7.11 2k8qA19 GLN 124 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2k8qA19 GLU 125 H 0.00 0.12 0.21 -0.55 8.60 8.38 2k8qA19 GLU 125 HA 0.00 0.19 0.75 -0.75 4.29 4.48 2k8qA19 GLU 125 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2k8qA19 GLU 125 HB3 0.00 0.13 0.07 -0.04 1.99 2.15 2k8qA19 GLU 125 HG2 0.00 0.02 0.12 -0.04 2.34 2.44 2k8qA19 GLU 125 HG3 0.00 -0.22 -0.15 -0.04 2.34 1.92 2k8qA19 VAL 126 H 0.00 0.22 0.10 -0.55 8.24 8.01 2k8qA19 VAL 126 HA 0.00 0.20 0.71 -0.75 4.13 4.28 2k8qA19 VAL 126 HB 0.00 0.05 0.06 -0.04 2.12 2.20 2k8qA19 VAL 126 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2k8qA19 VAL 126 HG23 0.00 0.00 0.11 -0.04 0.95 1.02 2k8qA19 GLU 127 H 0.00 0.16 -0.63 -0.55 8.60 7.58 2k8qA19 GLU 127 HA 0.00 0.22 0.86 -0.75 4.29 4.62 2k8qA19 GLU 127 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 2k8qA19 GLU 127 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2k8qA19 GLU 127 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2k8qA19 GLU 127 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 2k8qA19 THR 128 H 0.00 0.16 -0.34 -0.55 8.28 7.55 2k8qA19 THR 128 HA 0.00 0.23 0.79 -0.75 4.39 4.66 2k8qA19 THR 128 HB 0.00 -0.01 -0.09 -0.04 4.32 4.17 2k8qA19 THR 128 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 2k8qA19 ASP 129 H 0.00 0.05 -0.17 -0.55 8.40 7.73 2k8qA19 ASP 129 HA 0.00 0.19 0.73 -0.75 4.63 4.79 2k8qA19 ASP 129 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2k8qA19 ASP 129 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 2k8qA19 GLY 130 H 0.00 -0.03 -0.11 -0.55 8.43 7.74 2k8qA19 GLY 130 HA2 0.00 -0.01 0.28 -0.51 4.01 3.76 2k8qA19 GLY 130 HA3 0.00 0.23 0.72 -0.51 4.01 4.44 2k8qA19 VAL 131 H 0.00 0.16 0.12 -0.55 8.24 7.97 2k8qA19 VAL 131 HA 0.00 0.13 0.87 -0.75 4.13 4.38 2k8qA19 VAL 131 HB 0.00 0.05 0.08 -0.04 2.12 2.21 2k8qA19 VAL 131 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 2k8qA19 VAL 131 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2k8qA19 SER 132 H 0.00 0.07 0.12 -0.55 8.46 8.11 2k8qA19 SER 132 HA 0.00 0.08 0.35 -0.75 4.49 4.17 2k8qA19 SER 132 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 2k8qA19 SER 132 HB3 0.00 0.04 -0.09 -0.04 3.93 3.85 2k8qA19 ASN 133 H 0.00 0.03 0.13 -0.55 8.53 8.15 2k8qA19 ASN 133 HA 0.00 0.25 0.75 -0.75 4.76 5.00 2k8qA19 ASN 133 HB2 0.00 -0.11 0.15 -0.04 2.88 2.87 2k8qA19 ASN 133 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 2k8qA19 ASN 133 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2k8qA19 ASN 133 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 2k8qA19 ASN 134 H 0.00 0.03 0.04 -0.55 8.53 8.06 2k8qA19 ASN 134 HA 0.00 0.03 0.18 -0.75 4.76 4.22 2k8qA19 ASN 134 HB2 0.00 0.21 -0.40 -0.04 2.88 2.65 2k8qA19 ASN 134 HB3 0.00 0.03 0.04 -0.04 2.79 2.82 2k8qA19 ASN 134 HD21 0.00 0.07 -0.15 -0.04 7.03 6.91 2k8qA19 ASN 134 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62