============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 31.799 -34.134 52.121 -99.200 -91.000 HIS 6 0.900 27.153 -27.348 53.321 -99.200 -91.000 HIS 7 0.900 27.915 -30.284 45.756 -99.200 -91.000 HIS 8 0.900 21.165 -24.920 46.102 -99.200 -91.000 HIS 9 0.900 27.633 -22.027 45.544 -99.200 -91.000 HIS 10 0.900 18.690 -18.653 42.218 -99.200 -91.000 TYR 18 0.840 19.248 -3.914 22.567 -99.200 -91.000 PHE 19 1.000 13.453 -5.811 15.053 -99.200 -91.000 HIS 22 0.900 14.990 1.903 9.868 -99.200 -91.000 TYR 48 0.840 -13.237 -1.246 -6.510 -99.200 -91.000 PHE 49 1.000 -9.727 -9.497 -2.030 -99.200 -91.000 TYR 54 0.840 -2.126 -5.331 -7.442 -99.200 -91.000 TRP 62 1.040 10.751 -8.064 -1.462 -99.200 -91.000 TRP6 62 1.020 8.427 -8.003 -1.845 -99.200 -91.000 PHE 79 1.000 -3.406 13.152 1.933 -99.200 -91.000 PHE 85 1.000 -3.490 -9.656 -0.276 -99.200 -91.000 PHE 97 1.000 0.982 2.408 -9.925 -99.200 -91.000 TYR 103 0.840 -7.782 -2.233 -0.419 -99.200 -91.000 PHE 120 1.000 5.007 8.693 -15.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki8A17 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.90 2ki8A17 MET 1 HB2 0.01 -0.00 -0.01 -0.04 2.15 2.10 2ki8A17 MET 1 HB3 0.02 -0.07 0.03 -0.04 2.03 1.96 2ki8A17 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2ki8A17 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2ki8A17 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2ki8A17 GLY 2 H 0.03 0.01 0.03 -0.55 8.43 7.95 2ki8A17 GLY 2 HA2 0.05 -0.07 0.39 -0.51 4.01 3.87 2ki8A17 GLY 2 HA3 0.01 0.21 0.72 -0.51 4.01 4.43 2ki8A17 SER 3 H 0.09 0.15 0.16 -0.55 8.46 8.32 2ki8A17 SER 3 HA 0.02 0.22 0.86 -0.75 4.49 4.84 2ki8A17 SER 3 HB2 0.10 0.02 0.05 -0.04 3.95 4.08 2ki8A17 SER 3 HB3 0.08 0.00 -0.10 -0.04 3.93 3.88 2ki8A17 SER 4 H 0.01 0.14 0.12 -0.55 8.46 8.19 2ki8A17 SER 4 HA -0.14 0.09 0.60 -0.75 4.49 4.28 2ki8A17 SER 4 HB2 0.03 0.01 0.01 -0.04 3.95 3.96 2ki8A17 SER 4 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2ki8A17 HIS 5 H -0.31 0.27 0.22 -0.55 8.41 8.05 2ki8A17 HIS 5 HA -0.15 0.08 0.62 -0.75 4.63 4.43 2ki8A17 HIS 5 HB2 -0.01 -0.01 -0.04 -0.04 3.26 3.16 2ki8A17 HIS 5 HB3 -0.02 0.09 -0.12 -0.04 3.20 3.11 2ki8A17 HIS 5 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 2ki8A17 HIS 5 HE1 0.01 -0.14 0.04 -0.04 7.75 7.62 2ki8A17 HIS 6 H -0.31 0.26 0.17 -0.55 8.41 7.98 2ki8A17 HIS 6 HA -0.11 0.14 0.77 -0.75 4.63 4.67 2ki8A17 HIS 6 HB2 -0.08 0.01 -0.03 -0.04 3.26 3.12 2ki8A17 HIS 6 HB3 -0.07 0.09 -0.15 -0.04 3.20 3.02 2ki8A17 HIS 6 HD2 -0.03 -0.01 -0.20 -0.04 6.97 6.69 2ki8A17 HIS 6 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2ki8A17 HIS 7 H -0.35 0.24 0.13 -0.55 8.41 7.89 2ki8A17 HIS 7 HA -0.02 0.14 0.88 -0.75 4.63 4.88 2ki8A17 HIS 7 HB2 -0.01 0.01 -0.03 -0.04 3.26 3.19 2ki8A17 HIS 7 HB3 0.01 0.06 -0.14 -0.04 3.20 3.09 2ki8A17 HIS 7 HD2 0.04 0.01 -0.13 -0.04 6.97 6.85 2ki8A17 HIS 7 HE1 0.04 0.01 0.03 -0.04 7.75 7.79 2ki8A17 HIS 8 H -0.24 0.24 0.08 -0.55 8.41 7.95 2ki8A17 HIS 8 HA -0.05 0.06 0.46 -0.75 4.63 4.35 2ki8A17 HIS 8 HB2 -0.04 0.15 0.00 -0.04 3.26 3.33 2ki8A17 HIS 8 HB3 -0.05 -0.03 -0.02 -0.04 3.20 3.05 2ki8A17 HIS 8 HD2 0.03 0.02 0.06 -0.04 6.97 7.03 2ki8A17 HIS 8 HE1 0.05 -0.01 -0.10 -0.04 7.75 7.64 2ki8A17 HIS 9 H -0.24 0.23 0.14 -0.55 8.41 7.99 2ki8A17 HIS 9 HA -0.14 0.17 0.84 -0.75 4.63 4.75 2ki8A17 HIS 9 HB2 -0.05 -0.01 -0.02 -0.04 3.26 3.14 2ki8A17 HIS 9 HB3 -0.03 0.06 0.01 -0.04 3.20 3.19 2ki8A17 HIS 9 HD2 0.02 0.01 -0.09 -0.04 6.97 6.85 2ki8A17 HIS 9 HE1 0.05 0.02 0.00 -0.04 7.75 7.78 2ki8A17 HIS 10 H 0.09 0.17 0.12 -0.55 8.41 8.25 2ki8A17 HIS 10 HA -0.07 0.12 0.76 -0.75 4.63 4.69 2ki8A17 HIS 10 HB2 -0.03 0.00 0.05 -0.04 3.26 3.24 2ki8A17 HIS 10 HB3 -0.01 -0.00 0.15 -0.04 3.20 3.30 2ki8A17 HIS 10 HD2 0.01 -0.03 -0.18 -0.04 6.97 6.73 2ki8A17 HIS 10 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 2ki8A17 SER 11 H -0.27 0.21 0.18 -0.55 8.46 8.04 2ki8A17 SER 11 HA -0.08 0.16 0.88 -0.75 4.49 4.70 2ki8A17 SER 11 HB2 -0.09 0.00 0.10 -0.04 3.95 3.93 2ki8A17 SER 11 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 2ki8A17 SER 12 H -0.06 0.26 0.16 -0.55 8.46 8.27 2ki8A17 SER 12 HA -0.07 0.11 0.70 -0.75 4.49 4.47 2ki8A17 SER 12 HB2 -0.08 0.06 -0.19 -0.04 3.95 3.70 2ki8A17 SER 12 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 2ki8A17 GLY 13 H -0.01 0.23 0.17 -0.55 8.43 8.26 2ki8A17 GLY 13 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 2ki8A17 GLY 13 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 2ki8A17 ARG 14 H 0.01 0.20 0.09 -0.55 8.46 8.21 2ki8A17 ARG 14 HA 0.02 0.19 0.95 -0.75 4.34 4.74 2ki8A17 ARG 14 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 2ki8A17 ARG 14 HB3 0.02 0.02 0.00 -0.04 1.80 1.80 2ki8A17 ARG 14 HG2 0.02 0.07 -0.17 -0.04 1.67 1.55 2ki8A17 ARG 14 HG3 0.02 -0.04 -0.20 -0.04 1.67 1.41 2ki8A17 ARG 14 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2ki8A17 ARG 14 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2ki8A17 GLU 15 H 0.01 0.25 -0.00 -0.55 8.60 8.31 2ki8A17 GLU 15 HA 0.03 0.18 0.91 -0.75 4.29 4.66 2ki8A17 GLU 15 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 2ki8A17 GLU 15 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2ki8A17 GLU 15 HG2 0.01 0.00 0.20 -0.04 2.34 2.51 2ki8A17 GLU 15 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2ki8A17 ASN 16 H 0.06 0.26 -0.07 -0.55 8.53 8.23 2ki8A17 ASN 16 HA 0.05 0.14 0.77 -0.75 4.76 4.97 2ki8A17 ASN 16 HB2 0.10 0.00 0.12 -0.04 2.88 3.06 2ki8A17 ASN 16 HB3 0.09 0.05 -0.02 -0.04 2.79 2.86 2ki8A17 ASN 16 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 2ki8A17 ASN 16 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 2ki8A17 LEU 17 H 0.03 0.21 0.12 -0.55 8.37 8.19 2ki8A17 LEU 17 HA -0.11 0.10 0.70 -0.75 4.35 4.29 2ki8A17 LEU 17 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 2ki8A17 LEU 17 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.52 2ki8A17 LEU 17 HG -0.08 0.01 -0.07 -0.04 1.64 1.46 2ki8A17 LEU 17 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.68 2ki8A17 LEU 17 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2ki8A17 TYR 18 H -0.55 0.19 0.19 -0.55 8.29 7.57 2ki8A17 TYR 18 HA 0.07 0.17 0.88 -0.75 4.56 4.93 2ki8A17 TYR 18 HB2 0.03 -0.01 -0.04 -0.04 3.06 3.00 2ki8A17 TYR 18 HB3 0.03 0.04 -0.07 -0.04 2.98 2.94 2ki8A17 TYR 18 HD2 0.03 0.07 -0.04 -0.04 7.15 7.16 2ki8A17 TYR 18 HE2 0.02 0.01 0.05 -0.04 6.85 6.89 2ki8A17 PHE 19 H 0.21 0.23 0.11 -0.55 8.34 8.34 2ki8A17 PHE 19 HA 0.03 0.11 0.79 -0.75 4.62 4.80 2ki8A17 PHE 19 HB2 -0.03 0.06 -0.23 -0.04 3.15 2.90 2ki8A17 PHE 19 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.00 2ki8A17 PHE 19 HD2 -0.01 -0.02 -0.07 -0.04 7.28 7.15 2ki8A17 PHE 19 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2ki8A17 PHE 19 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2ki8A17 GLN 20 H -0.41 0.19 0.13 -0.55 8.47 7.83 2ki8A17 GLN 20 HA -0.19 0.16 0.89 -0.75 4.36 4.47 2ki8A17 GLN 20 HB2 -0.08 0.00 0.00 -0.04 2.15 2.04 2ki8A17 GLN 20 HB3 -0.16 0.00 0.09 -0.04 2.02 1.91 2ki8A17 GLN 20 HG2 -0.10 0.03 -0.38 -0.04 2.40 1.91 2ki8A17 GLN 20 HG3 -0.07 0.01 -0.01 -0.04 2.39 2.28 2ki8A17 GLN 20 HE21 -0.03 0.04 -0.12 -0.04 6.97 6.82 2ki8A17 GLN 20 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 2ki8A17 GLY 21 H -0.16 0.16 0.09 -0.55 8.43 7.97 2ki8A17 GLY 21 HA2 -0.17 0.12 0.49 -0.51 4.01 3.94 2ki8A17 GLY 21 HA3 -0.06 0.02 0.37 -0.51 4.01 3.83 2ki8A17 HIS 22 H -0.13 0.42 0.27 -0.55 8.41 8.42 2ki8A17 HIS 22 HA -0.08 -0.02 0.43 -0.75 4.63 4.21 2ki8A17 HIS 22 HB2 -0.10 -0.01 0.12 -0.04 3.26 3.23 2ki8A17 HIS 22 HB3 -0.05 0.01 0.19 -0.04 3.20 3.31 2ki8A17 HIS 22 HD2 -0.00 -0.04 -0.17 -0.04 6.97 6.71 2ki8A17 HIS 22 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.66 2ki8A17 MET 23 H -0.29 0.10 0.26 -0.55 8.47 8.00 2ki8A17 MET 23 HA -0.11 0.13 0.80 -0.75 4.52 4.59 2ki8A17 MET 23 HB2 -0.09 0.08 0.05 -0.04 2.15 2.15 2ki8A17 MET 23 HB3 -0.09 0.03 0.04 -0.04 2.03 1.97 2ki8A17 MET 23 HG2 -0.17 -0.05 0.13 -0.04 2.63 2.49 2ki8A17 MET 23 HG3 -0.13 -0.02 -0.18 -0.04 2.56 2.18 2ki8A17 MET 23 HE3 -0.04 -0.00 -0.13 -0.04 2.10 1.89 2ki8A17 LEU 24 H -0.07 0.58 0.36 -0.55 8.37 8.69 2ki8A17 LEU 24 HA -0.08 0.15 0.92 -0.75 4.35 4.58 2ki8A17 LEU 24 HB2 0.00 0.05 0.12 -0.04 1.64 1.78 2ki8A17 LEU 24 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.55 2ki8A17 LEU 24 HG 0.05 0.09 -0.20 -0.04 1.64 1.54 2ki8A17 LEU 24 HD13 0.06 -0.03 0.01 -0.04 0.93 0.93 2ki8A17 LEU 24 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 2ki8A17 GLU 25 H -0.01 0.14 0.21 -0.55 8.60 8.39 2ki8A17 GLU 25 HA -0.01 0.20 1.08 -0.75 4.29 4.81 2ki8A17 GLU 25 HB2 0.00 -0.07 0.22 -0.04 2.09 2.21 2ki8A17 GLU 25 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2ki8A17 GLU 25 HG2 -0.01 0.13 0.06 -0.04 2.34 2.48 2ki8A17 GLU 25 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2ki8A17 VAL 26 H 0.02 0.54 0.21 -0.55 8.24 8.46 2ki8A17 VAL 26 HA 0.04 0.36 0.74 -0.75 4.13 4.51 2ki8A17 VAL 26 HB 0.05 -0.07 -0.44 -0.04 2.12 1.62 2ki8A17 VAL 26 HG13 0.04 -0.04 -0.44 -0.04 0.97 0.49 2ki8A17 VAL 26 HG23 0.03 -0.01 -0.43 -0.04 0.95 0.50 2ki8A17 GLU 27 H 0.05 0.49 0.26 -0.55 8.60 8.85 2ki8A17 GLU 27 HA 0.04 0.07 0.93 -0.75 4.29 4.58 2ki8A17 GLU 27 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 2ki8A17 GLU 27 HB3 0.05 -0.02 0.19 -0.04 1.99 2.17 2ki8A17 GLU 27 HG2 0.06 -0.06 -0.40 -0.04 2.34 1.89 2ki8A17 GLU 27 HG3 0.04 0.05 -0.44 -0.04 2.34 1.95 2ki8A17 VAL 28 H 0.03 0.64 0.12 -0.55 8.24 8.49 2ki8A17 VAL 28 HA 0.02 0.12 0.59 -0.75 4.13 4.10 2ki8A17 VAL 28 HB 0.00 0.16 0.12 -0.04 2.12 2.35 2ki8A17 VAL 28 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.63 2ki8A17 VAL 28 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 2ki8A17 ILE 29 H 0.01 0.71 0.40 -0.55 8.25 8.82 2ki8A17 ILE 29 HA -0.02 0.08 0.83 -0.75 4.18 4.32 2ki8A17 ILE 29 HB 0.23 -0.10 -0.02 -0.04 1.89 1.96 2ki8A17 ILE 29 HG12 0.09 -0.11 -0.30 -0.04 1.49 1.13 2ki8A17 ILE 29 HG13 0.12 0.40 0.02 -0.04 1.21 1.71 2ki8A17 ILE 29 HG23 0.10 0.01 -0.17 -0.04 0.93 0.82 2ki8A17 ILE 29 HD13 0.19 -0.03 -0.11 -0.04 0.88 0.89 2ki8A17 SER 30 H -0.08 0.25 0.12 -0.55 8.46 8.21 2ki8A17 SER 30 HA -0.52 0.60 0.66 -0.75 4.49 4.47 2ki8A17 SER 30 HB2 -0.19 0.06 -0.23 -0.04 3.95 3.54 2ki8A17 SER 30 HB3 -0.14 -0.03 -0.04 -0.04 3.93 3.68 2ki8A17 GLY 31 H -0.32 0.37 -0.02 -0.55 8.43 7.91 2ki8A17 GLY 31 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 2ki8A17 GLY 31 HA3 0.03 0.18 0.74 -0.51 4.01 4.45 2ki8A17 ARG 32 H 0.28 0.18 -0.04 -0.55 8.46 8.32 2ki8A17 ARG 32 HA 0.04 0.04 0.05 -0.75 4.34 3.71 2ki8A17 ARG 32 HB2 -0.21 -0.02 0.11 -0.04 1.90 1.75 2ki8A17 ARG 32 HB3 -0.08 0.05 0.03 -0.04 1.80 1.76 2ki8A17 ARG 32 HG2 -0.08 -0.02 0.02 -0.04 1.67 1.55 2ki8A17 ARG 32 HG3 -0.19 0.02 -0.02 -0.04 1.67 1.44 2ki8A17 ARG 32 HD2 -0.12 0.03 -0.06 -0.04 3.22 3.03 2ki8A17 ARG 32 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.08 2ki8A17 THR 33 H 0.06 0.27 0.20 -0.55 8.28 8.26 2ki8A17 THR 33 HA 0.05 0.09 0.35 -0.75 4.39 4.12 2ki8A17 THR 33 HB 0.04 0.02 0.04 -0.04 4.32 4.38 2ki8A17 THR 33 HG23 0.17 0.02 -0.04 -0.04 1.22 1.34 2ki8A17 LEU 34 H -0.01 0.23 0.17 -0.55 8.37 8.22 2ki8A17 LEU 34 HA -0.01 0.14 0.91 -0.75 4.35 4.63 2ki8A17 LEU 34 HB2 -0.05 0.05 0.10 -0.04 1.64 1.69 2ki8A17 LEU 34 HB3 -0.03 0.13 -0.04 -0.04 1.64 1.66 2ki8A17 LEU 34 HG -0.02 0.01 -0.02 -0.04 1.64 1.56 2ki8A17 LEU 34 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.61 2ki8A17 LEU 34 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 2ki8A17 ASN 35 H -0.00 0.19 0.03 -0.55 8.53 8.20 2ki8A17 ASN 35 HA -0.01 0.07 0.37 -0.75 4.76 4.44 2ki8A17 ASN 35 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 2ki8A17 ASN 35 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.78 2ki8A17 ASN 35 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2ki8A17 ASN 35 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 2ki8A17 GLN 36 H -0.00 0.05 -0.15 -0.55 8.47 7.82 2ki8A17 GLN 36 HA 0.00 0.13 0.81 -0.75 4.36 4.55 2ki8A17 GLN 36 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 2ki8A17 GLN 36 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 2ki8A17 GLN 36 HG2 0.00 -0.07 -0.07 -0.04 2.40 2.22 2ki8A17 GLN 36 HG3 0.01 0.02 -0.02 -0.04 2.39 2.35 2ki8A17 GLN 36 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.80 2ki8A17 GLN 36 HE22 0.00 0.05 -0.06 -0.04 7.69 7.65 2ki8A17 GLY 37 H 0.00 0.16 0.03 -0.55 8.43 8.07 2ki8A17 GLY 37 HA2 -0.01 0.12 0.34 -0.51 4.01 3.96 2ki8A17 GLY 37 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 2ki8A17 ALA 38 H 0.02 0.00 0.02 -0.55 8.40 7.90 2ki8A17 ALA 38 HA 0.03 0.01 0.27 -0.75 4.34 3.89 2ki8A17 ALA 38 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 2ki8A17 THR 39 H 0.05 0.05 0.14 -0.55 8.28 7.97 2ki8A17 THR 39 HA 0.06 0.29 0.85 -0.75 4.39 4.85 2ki8A17 THR 39 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 2ki8A17 THR 39 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 2ki8A17 VAL 40 H -0.02 0.21 0.12 -0.55 8.24 8.00 2ki8A17 VAL 40 HA -0.71 0.16 0.38 -0.75 4.13 3.20 2ki8A17 VAL 40 HB -0.16 0.00 0.05 -0.04 2.12 1.97 2ki8A17 VAL 40 HG13 -0.48 0.01 -0.10 -0.04 0.97 0.36 2ki8A17 VAL 40 HG23 -0.09 0.03 0.06 -0.04 0.95 0.91 2ki8A17 GLU 41 H -0.06 0.05 -0.23 -0.55 8.60 7.80 2ki8A17 GLU 41 HA -0.07 0.10 0.30 -0.75 4.29 3.87 2ki8A17 GLU 41 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 2ki8A17 GLU 41 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 2ki8A17 GLU 41 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 2ki8A17 GLU 41 HG3 -0.03 0.01 0.04 -0.04 2.34 2.33 2ki8A17 GLU 42 H -0.00 0.04 -0.37 -0.55 8.60 7.72 2ki8A17 GLU 42 HA 0.01 0.07 0.45 -0.75 4.29 4.07 2ki8A17 GLU 42 HB2 0.05 0.09 0.15 -0.04 2.09 2.34 2ki8A17 GLU 42 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 2ki8A17 GLU 42 HG2 0.03 0.00 0.05 -0.04 2.34 2.37 2ki8A17 GLU 42 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 2ki8A17 LYS 43 H 0.02 0.26 -0.43 -0.55 8.42 7.72 2ki8A17 LYS 43 HA 0.08 0.19 0.80 -0.75 4.32 4.64 2ki8A17 LYS 43 HB2 0.47 0.04 0.12 -0.04 1.87 2.46 2ki8A17 LYS 43 HB3 0.24 -0.12 0.11 -0.04 1.79 1.98 2ki8A17 LYS 43 HG2 0.11 -0.03 -0.07 -0.04 1.46 1.44 2ki8A17 LYS 43 HG3 0.09 0.14 -0.30 -0.04 1.46 1.35 2ki8A17 LYS 43 HD2 0.09 -0.03 -0.17 -0.04 1.69 1.54 2ki8A17 LYS 43 HD3 0.15 -0.08 -0.18 -0.04 1.68 1.53 2ki8A17 LYS 43 HE2 0.15 0.40 0.01 -0.04 2.99 3.50 2ki8A17 LYS 43 HE3 0.32 -0.11 -0.03 -0.04 2.99 3.13 2ki8A17 LEU 44 H -0.01 0.28 -0.21 -0.55 8.37 7.88 2ki8A17 LEU 44 HA -0.09 0.04 0.64 -0.75 4.35 4.19 2ki8A17 LEU 44 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 2ki8A17 LEU 44 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 2ki8A17 LEU 44 HG -0.08 0.14 0.05 -0.04 1.64 1.70 2ki8A17 LEU 44 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 2ki8A17 LEU 44 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.61 2ki8A17 THR 45 H 0.10 0.43 0.29 -0.55 8.28 8.56 2ki8A17 THR 45 HA 0.05 0.19 0.69 -0.75 4.39 4.57 2ki8A17 THR 45 HB 0.06 0.19 -0.18 -0.04 4.32 4.34 2ki8A17 THR 45 HG23 0.13 -0.03 -0.13 -0.04 1.22 1.15 2ki8A17 GLU 46 H 0.07 0.24 0.16 -0.55 8.60 8.52 2ki8A17 GLU 46 HA 0.12 0.09 0.43 -0.75 4.29 4.18 2ki8A17 GLU 46 HB2 0.04 0.05 0.15 -0.04 2.09 2.30 2ki8A17 GLU 46 HB3 0.07 0.01 0.12 -0.04 1.99 2.14 2ki8A17 GLU 46 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 2ki8A17 GLU 46 HG3 0.11 -0.00 -0.12 -0.04 2.34 2.29 2ki8A17 GLU 47 H 0.10 0.09 -0.21 -0.55 8.60 8.04 2ki8A17 GLU 47 HA 0.09 0.10 0.35 -0.75 4.29 4.08 2ki8A17 GLU 47 HB2 0.10 -0.00 0.02 -0.04 2.09 2.17 2ki8A17 GLU 47 HB3 0.06 0.08 -0.03 -0.04 1.99 2.06 2ki8A17 GLU 47 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 2ki8A17 GLU 47 HG3 0.06 -0.08 0.04 -0.04 2.34 2.32 2ki8A17 TYR 48 H 0.25 0.21 -0.27 -0.55 8.29 7.93 2ki8A17 TYR 48 HA 0.08 0.07 0.39 -0.75 4.56 4.34 2ki8A17 TYR 48 HB2 0.08 0.12 0.30 -0.04 3.06 3.52 2ki8A17 TYR 48 HB3 0.13 -0.03 0.11 -0.04 2.98 3.15 2ki8A17 TYR 48 HD2 0.10 0.02 0.07 -0.04 7.15 7.30 2ki8A17 TYR 48 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 2ki8A17 PHE 49 H 0.35 0.29 -0.33 -0.55 8.34 8.09 2ki8A17 PHE 49 HA 0.17 0.04 0.55 -0.75 4.62 4.63 2ki8A17 PHE 49 HB2 0.13 -0.08 0.12 -0.04 3.15 3.29 2ki8A17 PHE 49 HB3 0.10 0.17 0.17 -0.04 3.06 3.45 2ki8A17 PHE 49 HD2 0.12 -0.04 -0.00 -0.04 7.28 7.32 2ki8A17 PHE 49 HE2 0.13 0.02 0.02 -0.04 7.38 7.51 2ki8A17 PHE 49 HZ 0.26 0.03 0.01 -0.04 7.32 7.58 2ki8A17 ASN 50 H 0.17 0.37 -0.13 -0.55 8.53 8.39 2ki8A17 ASN 50 HA -0.03 0.14 0.74 -0.75 4.76 4.86 2ki8A17 ASN 50 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 2ki8A17 ASN 50 HB3 0.02 -0.01 0.13 -0.04 2.79 2.88 2ki8A17 ASN 50 HD21 0.17 0.29 -0.08 -0.04 7.03 7.38 2ki8A17 ASN 50 HD22 0.21 -0.08 -0.04 -0.04 7.74 7.79 2ki8A17 ALA 51 H 0.03 0.15 -0.34 -0.55 8.40 7.70 2ki8A17 ALA 51 HA 0.11 0.14 0.72 -0.75 4.34 4.56 2ki8A17 ALA 51 HB3 -0.09 0.00 0.03 -0.04 1.41 1.31 2ki8A17 VAL 52 H -0.13 0.25 -0.02 -0.55 8.24 7.79 2ki8A17 VAL 52 HA -0.42 0.23 0.74 -0.75 4.13 3.93 2ki8A17 VAL 52 HB -0.12 -0.06 0.00 -0.04 2.12 1.90 2ki8A17 VAL 52 HG13 -0.23 0.01 -0.33 -0.04 0.97 0.37 2ki8A17 VAL 52 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 2ki8A17 ASN 53 H -0.22 0.18 -0.18 -0.55 8.53 7.76 2ki8A17 ASN 53 HA -1.06 0.14 0.70 -0.75 4.76 3.79 2ki8A17 ASN 53 HB2 -0.27 0.15 0.16 -0.04 2.88 2.87 2ki8A17 ASN 53 HB3 -0.34 -0.05 0.25 -0.04 2.79 2.61 2ki8A17 ASN 53 HD21 0.15 -0.18 0.11 -0.04 7.03 7.07 2ki8A17 ASN 53 HD22 -0.48 0.03 0.11 -0.04 7.74 7.36 2ki8A17 TYR 54 H -0.52 0.18 -0.38 -0.55 8.29 7.02 2ki8A17 TYR 54 HA 0.05 0.19 0.93 -0.75 4.56 4.97 2ki8A17 TYR 54 HB2 0.06 0.04 -0.10 -0.04 3.06 3.02 2ki8A17 TYR 54 HB3 0.04 -0.00 -0.21 -0.04 2.98 2.77 2ki8A17 TYR 54 HD2 -0.03 -0.07 -0.34 -0.04 7.15 6.67 2ki8A17 TYR 54 HE2 -0.01 0.06 -0.22 -0.04 6.85 6.64 2ki8A17 ALA 55 H 0.20 0.61 0.24 -0.55 8.40 8.90 2ki8A17 ALA 55 HA 0.00 0.23 0.96 -0.75 4.34 4.78 2ki8A17 ALA 55 HB3 0.04 -0.01 -0.16 -0.04 1.41 1.25 2ki8A17 GLU 56 H 0.16 0.76 0.27 -0.55 8.60 9.24 2ki8A17 GLU 56 HA 0.17 0.19 0.68 -0.75 4.29 4.57 2ki8A17 GLU 56 HB2 0.26 -0.04 0.18 -0.04 2.09 2.44 2ki8A17 GLU 56 HB3 0.13 -0.15 -0.05 -0.04 1.99 1.88 2ki8A17 GLU 56 HG2 0.18 0.04 -0.20 -0.04 2.34 2.32 2ki8A17 GLU 56 HG3 0.32 0.08 -0.11 -0.04 2.34 2.58 2ki8A17 ILE 57 H 0.18 0.71 0.43 -0.55 8.25 9.01 2ki8A17 ILE 57 HA 0.16 0.13 0.72 -0.75 4.18 4.44 2ki8A17 ILE 57 HB 0.57 0.02 0.01 -0.04 1.89 2.45 2ki8A17 ILE 57 HG12 0.16 -0.01 -0.25 -0.04 1.49 1.35 2ki8A17 ILE 57 HG13 0.24 0.08 -0.33 -0.04 1.21 1.16 2ki8A17 ILE 57 HG23 0.23 0.04 -0.14 -0.04 0.93 1.02 2ki8A17 ILE 57 HD13 0.25 -0.01 -0.12 -0.04 0.88 0.95 2ki8A17 ASN 58 H 0.13 0.18 0.16 -0.55 8.53 8.46 2ki8A17 ASN 58 HA 0.07 0.27 0.62 -0.75 4.76 4.97 2ki8A17 ASN 58 HB2 0.08 0.51 0.02 -0.04 2.88 3.45 2ki8A17 ASN 58 HB3 0.10 -0.21 0.14 -0.04 2.79 2.78 2ki8A17 ASN 58 HD21 0.04 0.71 0.00 -0.04 7.03 7.74 2ki8A17 ASN 58 HD22 0.04 -0.08 -0.01 -0.04 7.74 7.65 2ki8A17 GLU 59 H 0.04 0.29 0.22 -0.55 8.60 8.61 2ki8A17 GLU 59 HA 0.08 0.11 0.33 -0.75 4.29 4.06 2ki8A17 GLU 59 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 2ki8A17 GLU 59 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 2ki8A17 GLU 59 HG2 0.03 0.00 -0.12 -0.04 2.34 2.21 2ki8A17 GLU 59 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 2ki8A17 GLU 60 H 0.08 0.10 -0.10 -0.55 8.60 8.13 2ki8A17 GLU 60 HA 0.09 0.14 0.46 -0.75 4.29 4.23 2ki8A17 GLU 60 HB2 0.07 -0.10 0.09 -0.04 2.09 2.10 2ki8A17 GLU 60 HB3 0.06 0.09 0.02 -0.04 1.99 2.12 2ki8A17 GLU 60 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 2ki8A17 GLU 60 HG3 0.05 -0.05 0.08 -0.04 2.34 2.37 2ki8A17 ASP 61 H 0.12 0.04 -0.21 -0.55 8.40 7.80 2ki8A17 ASP 61 HA 0.09 0.11 0.46 -0.75 4.63 4.53 2ki8A17 ASP 61 HB2 0.13 0.07 0.04 -0.04 2.71 2.91 2ki8A17 ASP 61 HB3 0.08 0.07 -0.01 -0.04 2.70 2.80 2ki8A17 TRP 62 H 0.30 0.45 -0.29 -0.55 7.97 7.88 2ki8A17 TRP 62 HA 0.03 0.01 0.33 -0.75 4.62 4.24 2ki8A17 TRP 62 HB2 0.03 0.08 -0.09 -0.04 3.23 3.21 2ki8A17 TRP 62 HB3 0.03 0.15 0.16 -0.04 3.23 3.52 2ki8A17 TRP 62 HD1 0.02 0.04 -0.25 -0.04 7.22 6.99 2ki8A17 TRP 62 HE1 0.02 0.09 -0.14 -0.04 10.20 10.12 2ki8A17 TRP 62 HE3 0.04 0.03 -0.22 -0.04 7.59 7.39 2ki8A17 TRP 62 HZ2 0.02 -0.16 -0.21 -0.04 7.44 7.05 2ki8A17 TRP 62 HZ3 0.05 0.03 -0.50 -0.04 7.13 6.67 2ki8A17 TRP 62 HH2 0.04 0.14 -0.40 -0.04 7.19 6.93 2ki8A17 ASN 63 H 0.29 0.57 -0.09 -0.55 8.53 8.76 2ki8A17 ASN 63 HA 0.16 0.06 0.42 -0.75 4.76 4.65 2ki8A17 ASN 63 HB2 0.12 0.06 0.14 -0.04 2.88 3.16 2ki8A17 ASN 63 HB3 0.10 -0.01 0.06 -0.04 2.79 2.90 2ki8A17 ASN 63 HD21 0.09 -0.04 0.00 -0.04 7.03 7.04 2ki8A17 ASN 63 HD22 0.09 -0.07 -0.03 -0.04 7.74 7.68 2ki8A17 ALA 64 H 0.09 0.36 -0.27 -0.55 8.40 8.03 2ki8A17 ALA 64 HA 0.05 0.03 0.39 -0.75 4.34 4.06 2ki8A17 ALA 64 HB3 0.07 0.02 0.11 -0.04 1.41 1.56 2ki8A17 LEU 65 H 0.01 0.48 -0.14 -0.55 8.37 8.16 2ki8A17 LEU 65 HA 0.02 0.12 0.52 -0.75 4.35 4.26 2ki8A17 LEU 65 HB2 -0.12 0.04 0.01 -0.04 1.64 1.52 2ki8A17 LEU 65 HB3 -0.07 -0.09 0.08 -0.04 1.64 1.51 2ki8A17 LEU 65 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2ki8A17 LEU 65 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.63 2ki8A17 LEU 65 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 2ki8A17 GLY 66 H -0.04 0.18 -0.84 -0.55 8.43 7.18 2ki8A17 GLY 66 HA2 -0.04 0.05 0.30 -0.51 4.01 3.80 2ki8A17 GLY 66 HA3 -0.05 0.01 0.42 -0.51 4.01 3.88 2ki8A17 LEU 67 H -0.44 0.54 -0.01 -0.55 8.37 7.92 2ki8A17 LEU 67 HA -0.42 0.11 0.43 -0.75 4.35 3.71 2ki8A17 LEU 67 HB2 -2.49 -0.04 -0.04 -0.04 1.64 -0.98 2ki8A17 LEU 67 HB3 -1.61 -0.09 -0.11 -0.04 1.64 -0.21 2ki8A17 LEU 67 HG -0.45 0.07 -0.13 -0.04 1.64 1.09 2ki8A17 LEU 67 HD13 -0.42 -0.04 -0.16 -0.04 0.93 0.28 2ki8A17 LEU 67 HD23 -0.30 0.02 -0.18 -0.04 0.89 0.39 2ki8A17 GLN 68 H -0.28 0.14 0.06 -0.55 8.47 7.84 2ki8A17 GLN 68 HA 0.30 0.12 0.82 -0.75 4.36 4.85 2ki8A17 GLN 68 HB2 0.03 0.12 -0.21 -0.04 2.15 2.04 2ki8A17 GLN 68 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 2ki8A17 GLN 68 HG2 0.11 0.05 -0.25 -0.04 2.40 2.26 2ki8A17 GLN 68 HG3 0.12 -0.01 -0.01 -0.04 2.39 2.45 2ki8A17 GLN 68 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.94 2ki8A17 GLN 68 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.64 2ki8A17 GLU 69 H 0.54 0.16 0.05 -0.55 8.60 8.80 2ki8A17 GLU 69 HA 0.58 0.02 0.24 -0.75 4.29 4.38 2ki8A17 GLU 69 HB2 0.14 0.01 0.19 -0.04 2.09 2.39 2ki8A17 GLU 69 HB3 0.10 0.05 0.09 -0.04 1.99 2.19 2ki8A17 GLU 69 HG2 -0.11 -0.04 0.05 -0.04 2.34 2.20 2ki8A17 GLU 69 HG3 0.24 -0.02 0.08 -0.04 2.34 2.60 2ki8A17 GLY 70 H 0.25 0.16 0.23 -0.55 8.43 8.53 2ki8A17 GLY 70 HA2 0.11 -0.03 0.44 -0.51 4.01 4.02 2ki8A17 GLY 70 HA3 0.10 0.16 0.87 -0.51 4.01 4.63 2ki8A17 ASP 71 H 0.10 0.37 0.20 -0.55 8.40 8.52 2ki8A17 ASP 71 HA 0.06 0.15 0.60 -0.75 4.63 4.69 2ki8A17 ASP 71 HB2 -0.03 -0.00 0.21 -0.04 2.71 2.84 2ki8A17 ASP 71 HB3 -0.01 0.06 0.15 -0.04 2.70 2.87 2ki8A17 ARG 72 H -0.01 0.20 0.22 -0.55 8.46 8.32 2ki8A17 ARG 72 HA -0.03 0.19 0.96 -0.75 4.34 4.71 2ki8A17 ARG 72 HB2 -0.04 0.23 0.15 -0.04 1.90 2.20 2ki8A17 ARG 72 HB3 -0.08 -0.03 -0.11 -0.04 1.80 1.54 2ki8A17 ARG 72 HG2 -0.10 -0.00 -0.04 -0.04 1.67 1.49 2ki8A17 ARG 72 HG3 -0.15 -0.03 -0.15 -0.04 1.67 1.30 2ki8A17 ARG 72 HD2 0.05 -0.18 -0.02 -0.04 3.22 3.02 2ki8A17 ARG 72 HD3 0.00 0.12 0.03 -0.04 3.22 3.33 2ki8A17 VAL 73 H -0.03 0.59 0.27 -0.55 8.24 8.52 2ki8A17 VAL 73 HA -0.05 0.15 1.15 -0.75 4.13 4.63 2ki8A17 VAL 73 HB -0.02 0.06 -0.04 -0.04 2.12 2.07 2ki8A17 VAL 73 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.59 2ki8A17 VAL 73 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.76 2ki8A17 LYS 74 H -0.03 0.62 0.26 -0.55 8.42 8.72 2ki8A17 LYS 74 HA -0.01 0.29 1.07 -0.75 4.32 4.91 2ki8A17 LYS 74 HB2 -0.02 -0.06 -0.11 -0.04 1.87 1.65 2ki8A17 LYS 74 HB3 -0.02 -0.03 -0.08 -0.04 1.79 1.62 2ki8A17 LYS 74 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.28 2ki8A17 LYS 74 HG3 -0.01 0.03 -0.21 -0.04 1.46 1.23 2ki8A17 LYS 74 HD2 -0.01 -0.05 -0.13 -0.04 1.69 1.45 2ki8A17 LYS 74 HD3 -0.01 -0.00 -0.14 -0.04 1.68 1.49 2ki8A17 LYS 74 HE2 -0.01 0.02 -0.15 -0.04 2.99 2.81 2ki8A17 LYS 74 HE3 -0.01 -0.02 -0.18 -0.04 2.99 2.74 2ki8A17 VAL 75 H -0.00 0.61 0.37 -0.55 8.24 8.67 2ki8A17 VAL 75 HA 0.00 0.23 1.09 -0.75 4.13 4.70 2ki8A17 VAL 75 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2ki8A17 VAL 75 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 2ki8A17 VAL 75 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.65 2ki8A17 LYS 76 H 0.01 0.67 0.33 -0.55 8.42 8.87 2ki8A17 LYS 76 HA 0.02 0.35 1.14 -0.75 4.32 5.07 2ki8A17 LYS 76 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 2ki8A17 LYS 76 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 2ki8A17 LYS 76 HG2 -0.00 0.03 -0.10 -0.04 1.46 1.35 2ki8A17 LYS 76 HG3 -0.00 -0.02 -0.64 -0.04 1.46 0.76 2ki8A17 LYS 76 HD2 -0.01 -0.02 -0.26 -0.04 1.69 1.36 2ki8A17 LYS 76 HD3 -0.01 0.00 -0.13 -0.04 1.68 1.50 2ki8A17 LYS 76 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.86 2ki8A17 LYS 76 HE3 -0.01 -0.03 -0.17 -0.04 2.99 2.74 2ki8A17 THR 77 H 0.04 0.72 0.41 -0.55 8.28 8.90 2ki8A17 THR 77 HA 0.03 0.12 0.86 -0.75 4.39 4.64 2ki8A17 THR 77 HB 0.14 -0.01 0.33 -0.04 4.32 4.74 2ki8A17 THR 77 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 2ki8A17 GLU 78 H 0.01 0.23 0.22 -0.55 8.60 8.51 2ki8A17 GLU 78 HA -0.09 0.09 0.49 -0.75 4.29 4.02 2ki8A17 GLU 78 HB2 -0.26 0.02 0.13 -0.04 2.09 1.94 2ki8A17 GLU 78 HB3 -0.12 -0.02 0.15 -0.04 1.99 1.95 2ki8A17 GLU 78 HG2 -0.12 0.01 0.14 -0.04 2.34 2.33 2ki8A17 GLU 78 HG3 -0.98 0.07 -0.15 -0.04 2.34 1.23 2ki8A17 PHE 79 H 0.14 -0.03 -0.40 -0.55 8.34 7.50 2ki8A17 PHE 79 HA -0.01 0.10 0.68 -0.75 4.62 4.64 2ki8A17 PHE 79 HB2 -0.01 -0.03 -0.10 -0.04 3.15 2.96 2ki8A17 PHE 79 HB3 -0.01 0.09 -0.11 -0.04 3.06 2.99 2ki8A17 PHE 79 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 2ki8A17 PHE 79 HE2 -0.01 -0.06 -0.04 -0.04 7.38 7.23 2ki8A17 PHE 79 HZ -0.01 -0.08 -0.05 -0.04 7.32 7.15 2ki8A17 GLY 80 H 0.11 -0.02 0.06 -0.55 8.43 8.03 2ki8A17 GLY 80 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 2ki8A17 GLY 80 HA3 0.05 0.16 0.65 -0.51 4.01 4.35 2ki8A17 GLU 81 H 0.01 0.21 0.22 -0.55 8.60 8.50 2ki8A17 GLU 81 HA 0.01 0.40 1.04 -0.75 4.29 4.99 2ki8A17 GLU 81 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 2ki8A17 GLU 81 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.89 2ki8A17 GLU 81 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.30 2ki8A17 GLU 81 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 2ki8A17 VAL 82 H 0.00 0.50 0.33 -0.55 8.24 8.53 2ki8A17 VAL 82 HA -0.00 0.09 0.68 -0.75 4.13 4.14 2ki8A17 VAL 82 HB -0.00 0.11 -0.22 -0.04 2.12 1.97 2ki8A17 VAL 82 HG13 0.03 0.04 -0.16 -0.04 0.97 0.84 2ki8A17 VAL 82 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.94 2ki8A17 VAL 83 H 0.02 0.14 0.15 -0.55 8.24 8.00 2ki8A17 VAL 83 HA -0.02 0.26 0.98 -0.75 4.13 4.59 2ki8A17 VAL 83 HB -0.02 -0.07 0.15 -0.04 2.12 2.14 2ki8A17 VAL 83 HG13 -0.07 0.01 -0.47 -0.04 0.97 0.40 2ki8A17 VAL 83 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.71 2ki8A17 VAL 84 H -0.04 0.65 0.24 -0.55 8.24 8.54 2ki8A17 VAL 84 HA -0.22 0.16 0.89 -0.75 4.13 4.20 2ki8A17 VAL 84 HB -0.09 0.07 -0.23 -0.04 2.12 1.83 2ki8A17 VAL 84 HG13 0.03 -0.02 -0.34 -0.04 0.97 0.60 2ki8A17 VAL 84 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.67 2ki8A17 PHE 85 H -0.05 0.69 0.39 -0.55 8.34 8.82 2ki8A17 PHE 85 HA 0.03 0.17 0.71 -0.75 4.62 4.77 2ki8A17 PHE 85 HB2 0.04 -0.02 0.13 -0.04 3.15 3.26 2ki8A17 PHE 85 HB3 0.04 0.03 0.02 -0.04 3.06 3.10 2ki8A17 PHE 85 HD2 -0.07 0.16 0.04 -0.04 7.28 7.38 2ki8A17 PHE 85 HE2 -0.14 -0.00 0.03 -0.04 7.38 7.23 2ki8A17 PHE 85 HZ 0.12 -0.04 0.02 -0.04 7.32 7.37 2ki8A17 ALA 86 H 0.22 0.60 0.27 -0.55 8.40 8.95 2ki8A17 ALA 86 HA 0.23 0.10 0.59 -0.75 4.34 4.50 2ki8A17 ALA 86 HB3 0.04 -0.03 -0.08 -0.04 1.41 1.29 2ki8A17 LYS 87 H 0.34 0.58 0.36 -0.55 8.42 9.14 2ki8A17 LYS 87 HA 0.15 0.07 0.72 -0.75 4.32 4.51 2ki8A17 LYS 87 HB2 0.19 0.07 -0.13 -0.04 1.87 1.95 2ki8A17 LYS 87 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 2ki8A17 LYS 87 HG2 0.02 0.04 -0.07 -0.04 1.46 1.42 2ki8A17 LYS 87 HG3 0.14 -0.02 -0.37 -0.04 1.46 1.17 2ki8A17 LYS 87 HD2 -0.08 -0.01 -0.18 -0.04 1.69 1.38 2ki8A17 LYS 87 HD3 -0.13 0.00 -0.08 -0.04 1.68 1.43 2ki8A17 LYS 87 HE2 -0.26 0.01 -0.09 -0.04 2.99 2.61 2ki8A17 LYS 87 HE3 -0.66 -0.02 -0.14 -0.04 2.99 2.14 2ki8A17 LYS 88 H -0.35 0.16 0.12 -0.55 8.42 7.80 2ki8A17 LYS 88 HA -0.24 0.21 0.89 -0.75 4.32 4.42 2ki8A17 LYS 88 HB2 -1.27 -0.03 0.07 -0.04 1.87 0.60 2ki8A17 LYS 88 HB3 -0.44 0.01 0.12 -0.04 1.79 1.43 2ki8A17 LYS 88 HG2 -0.27 0.09 -0.01 -0.04 1.46 1.23 2ki8A17 LYS 88 HG3 -0.60 -0.01 -0.04 -0.04 1.46 0.77 2ki8A17 LYS 88 HD2 -0.34 0.01 -0.02 -0.04 1.69 1.30 2ki8A17 LYS 88 HD3 -0.29 -0.06 0.01 -0.04 1.68 1.29 2ki8A17 LYS 88 HE2 -1.27 -0.00 -0.03 -0.04 2.99 1.64 2ki8A17 LYS 88 HE3 -0.98 -0.02 -0.01 -0.04 2.99 1.94 2ki8A17 GLY 89 H -0.02 0.67 0.26 -0.55 8.43 8.80 2ki8A17 GLY 89 HA2 -0.02 0.24 0.86 -0.51 4.01 4.57 2ki8A17 GLY 89 HA3 0.05 -0.03 0.16 -0.51 4.01 3.67 2ki8A17 ASP 90 H -0.01 0.17 0.06 -0.55 8.40 8.08 2ki8A17 ASP 90 HA -0.02 0.12 0.40 -0.75 4.63 4.38 2ki8A17 ASP 90 HB2 -0.03 0.00 0.09 -0.04 2.71 2.74 2ki8A17 ASP 90 HB3 -0.02 0.02 0.16 -0.04 2.70 2.82 2ki8A17 VAL 91 H 0.03 0.16 -0.96 -0.55 8.24 6.92 2ki8A17 VAL 91 HA 0.04 0.14 0.53 -0.75 4.13 4.09 2ki8A17 VAL 91 HB 0.09 0.10 -0.15 -0.04 2.12 2.11 2ki8A17 VAL 91 HG13 0.12 -0.06 -0.17 -0.04 0.97 0.81 2ki8A17 VAL 91 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.81 2ki8A17 PRO 92 HA 0.03 0.06 0.45 -0.51 4.44 4.47 2ki8A17 PRO 92 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 2ki8A17 PRO 92 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2ki8A17 PRO 92 HG2 0.05 0.06 -0.07 -0.04 2.03 2.03 2ki8A17 PRO 92 HG3 0.03 0.04 0.03 -0.04 2.03 2.10 2ki8A17 PRO 92 HD2 0.07 0.05 0.09 -0.04 3.68 3.85 2ki8A17 PRO 92 HD3 0.04 0.18 0.16 -0.04 3.65 3.98 2ki8A17 LYS 93 H 0.03 0.11 0.15 -0.55 8.42 8.16 2ki8A17 LYS 93 HA 0.05 -0.09 0.43 -0.75 4.32 3.96 2ki8A17 LYS 93 HB2 0.04 -0.01 0.15 -0.04 1.87 2.00 2ki8A17 LYS 93 HB3 0.03 0.05 0.12 -0.04 1.79 1.96 2ki8A17 LYS 93 HG2 0.04 0.05 0.01 -0.04 1.46 1.51 2ki8A17 LYS 93 HG3 0.04 0.10 -0.17 -0.04 1.46 1.39 2ki8A17 LYS 93 HD2 0.06 -0.20 0.14 -0.04 1.69 1.65 2ki8A17 LYS 93 HD3 0.05 -0.02 0.05 -0.04 1.68 1.71 2ki8A17 LYS 93 HE2 0.06 -0.04 -0.08 -0.04 2.99 2.89 2ki8A17 LYS 93 HE3 0.05 0.07 -0.01 -0.04 2.99 3.05 2ki8A17 GLY 94 H 0.06 0.02 0.20 -0.55 8.43 8.16 2ki8A17 GLY 94 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 2ki8A17 GLY 94 HA3 0.04 0.12 0.49 -0.51 4.01 4.15 2ki8A17 MET 95 H 0.06 0.18 -0.14 -0.55 8.47 8.03 2ki8A17 MET 95 HA 0.06 -0.09 0.81 -0.75 4.52 4.55 2ki8A17 MET 95 HB2 0.06 0.12 -0.42 -0.04 2.15 1.86 2ki8A17 MET 95 HB3 0.07 0.04 -0.14 -0.04 2.03 1.96 2ki8A17 MET 95 HG2 0.09 0.01 -0.11 -0.04 2.63 2.59 2ki8A17 MET 95 HG3 0.07 -0.01 0.11 -0.04 2.56 2.69 2ki8A17 MET 95 HE3 0.10 -0.02 -0.02 -0.04 2.10 2.12 2ki8A17 ILE 96 H 0.07 0.75 0.23 -0.55 8.25 8.75 2ki8A17 ILE 96 HA 0.12 0.21 0.92 -0.75 4.18 4.68 2ki8A17 ILE 96 HB 0.09 0.11 -0.12 -0.04 1.89 1.93 2ki8A17 ILE 96 HG12 0.05 -0.06 -0.32 -0.04 1.49 1.11 2ki8A17 ILE 96 HG13 0.03 -0.05 -0.21 -0.04 1.21 0.94 2ki8A17 ILE 96 HG23 0.09 -0.07 -0.25 -0.04 0.93 0.67 2ki8A17 ILE 96 HD13 0.03 0.01 -0.27 -0.04 0.88 0.61 2ki8A17 PHE 97 H 0.20 0.48 0.25 -0.55 8.34 8.72 2ki8A17 PHE 97 HA 0.01 0.10 0.95 -0.75 4.62 4.92 2ki8A17 PHE 97 HB2 0.03 -0.01 -0.08 -0.04 3.15 3.05 2ki8A17 PHE 97 HB3 0.03 -0.04 0.05 -0.04 3.06 3.06 2ki8A17 PHE 97 HD2 -0.00 -0.04 -0.25 -0.04 7.28 6.95 2ki8A17 PHE 97 HE2 -0.05 -0.03 -0.28 -0.04 7.38 6.98 2ki8A17 PHE 97 HZ -0.06 -0.06 -0.61 -0.04 7.32 6.55 2ki8A17 ILE 98 H -0.74 0.55 0.10 -0.55 8.25 7.61 2ki8A17 ILE 98 HA -0.36 0.22 0.92 -0.75 4.18 4.21 2ki8A17 ILE 98 HB -0.28 0.04 0.09 -0.04 1.89 1.70 2ki8A17 ILE 98 HG12 -0.10 0.01 -0.17 -0.04 1.49 1.19 2ki8A17 ILE 98 HG13 -0.12 -0.08 -0.43 -0.04 1.21 0.54 2ki8A17 ILE 98 HG23 -0.21 0.08 -0.09 -0.04 0.93 0.67 2ki8A17 ILE 98 HD13 -0.06 -0.01 -0.22 -0.04 0.88 0.55 2ki8A17 PRO 99 HA -0.18 0.01 0.28 -0.51 4.44 4.04 2ki8A17 PRO 99 HB2 -0.32 -0.08 0.00 -0.04 2.28 1.85 2ki8A17 PRO 99 HB3 -0.15 0.03 0.05 -0.04 2.02 1.91 2ki8A17 PRO 99 HG2 -1.05 0.10 0.14 -0.04 2.03 1.18 2ki8A17 PRO 99 HG3 -0.19 0.00 0.04 -0.04 2.03 1.85 2ki8A17 PRO 99 HD2 -0.50 0.29 0.26 -0.04 3.68 3.69 2ki8A17 PRO 99 HD3 -0.30 0.07 0.09 -0.04 3.65 3.48 2ki8A17 MET 100 H -0.10 0.32 0.17 -0.55 8.47 8.31 2ki8A17 MET 100 HA -0.13 -0.01 0.34 -0.75 4.52 3.96 2ki8A17 MET 100 HB2 -0.05 0.02 0.26 -0.04 2.15 2.34 2ki8A17 MET 100 HB3 -0.06 0.03 0.18 -0.04 2.03 2.14 2ki8A17 MET 100 HG2 -0.07 0.02 -0.14 -0.04 2.63 2.41 2ki8A17 MET 100 HG3 -0.04 0.02 -0.02 -0.04 2.56 2.47 2ki8A17 MET 100 HE3 -0.08 -0.03 -0.08 -0.04 2.10 1.87 2ki8A17 GLY 101 H -0.08 0.17 0.27 -0.55 8.43 8.25 2ki8A17 GLY 101 HA2 0.01 0.16 0.45 -0.51 4.01 4.12 2ki8A17 GLY 101 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 2ki8A17 PRO 102 HA -0.00 0.11 0.29 -0.51 4.44 4.32 2ki8A17 PRO 102 HB2 -0.15 0.08 -0.07 -0.04 2.28 2.09 2ki8A17 PRO 102 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2ki8A17 PRO 102 HG2 0.19 0.02 0.07 -0.04 2.03 2.27 2ki8A17 PRO 102 HG3 0.21 0.03 0.07 -0.04 2.03 2.30 2ki8A17 PRO 102 HD2 0.31 0.17 0.21 -0.04 3.68 4.33 2ki8A17 PRO 102 HD3 0.31 0.15 0.15 -0.04 3.65 4.21 2ki8A17 TYR 103 H 0.29 0.15 -0.23 -0.55 8.29 7.95 2ki8A17 TYR 103 HA -0.03 0.08 0.37 -0.75 4.56 4.23 2ki8A17 TYR 103 HB2 -0.08 0.13 0.07 -0.04 3.06 3.14 2ki8A17 TYR 103 HB3 -0.06 0.01 -0.09 -0.04 2.98 2.79 2ki8A17 TYR 103 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 2ki8A17 TYR 103 HE2 0.06 0.08 0.00 -0.04 6.85 6.95 2ki8A17 ALA 104 H 0.05 0.15 -0.21 -0.55 8.40 7.85 2ki8A17 ALA 104 HA -0.05 0.08 0.38 -0.75 4.34 3.99 2ki8A17 ALA 104 HB3 -0.12 0.01 0.00 -0.04 1.41 1.26 2ki8A17 ASN 105 H -0.04 0.53 -0.20 -0.55 8.53 8.28 2ki8A17 ASN 105 HA -0.11 -0.01 0.22 -0.75 4.76 4.10 2ki8A17 ASN 105 HB2 -0.04 -0.05 -0.06 -0.04 2.88 2.69 2ki8A17 ASN 105 HB3 -0.04 0.07 0.10 -0.04 2.79 2.88 2ki8A17 ASN 105 HD21 -0.05 0.11 -0.23 -0.04 7.03 6.82 2ki8A17 ASN 105 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.56 2ki8A17 MET 106 H -0.04 0.26 -0.84 -0.55 8.47 7.30 2ki8A17 MET 106 HA -0.01 0.07 0.40 -0.75 4.52 4.22 2ki8A17 MET 106 HB2 -0.02 0.17 -0.09 -0.04 2.15 2.18 2ki8A17 MET 106 HB3 -0.01 -0.01 -0.16 -0.04 2.03 1.81 2ki8A17 MET 106 HG2 -0.08 0.31 0.08 -0.04 2.63 2.89 2ki8A17 MET 106 HG3 -0.08 -0.14 0.02 -0.04 2.56 2.32 2ki8A17 MET 106 HE3 -0.04 -0.01 0.05 -0.04 2.10 2.07 2ki8A17 VAL 107 H -0.05 0.46 -0.32 -0.55 8.24 7.77 2ki8A17 VAL 107 HA 0.10 0.06 0.75 -0.75 4.13 4.28 2ki8A17 VAL 107 HB 0.03 -0.07 -0.07 -0.04 2.12 1.96 2ki8A17 VAL 107 HG13 0.02 0.01 -0.44 -0.04 0.97 0.53 2ki8A17 VAL 107 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 2ki8A17 ILE 108 H -0.17 0.34 0.03 -0.55 8.25 7.90 2ki8A17 ILE 108 HA -0.23 0.15 0.84 -0.75 4.18 4.18 2ki8A17 ILE 108 HB -0.17 -0.11 0.08 -0.04 1.89 1.65 2ki8A17 ILE 108 HG12 -0.16 0.04 -0.54 -0.04 1.49 0.80 2ki8A17 ILE 108 HG13 -0.24 -0.01 -0.69 -0.04 1.21 0.23 2ki8A17 ILE 108 HG23 -0.12 0.07 -0.21 -0.04 0.93 0.63 2ki8A17 ILE 108 HD13 -0.12 -0.02 -0.21 -0.04 0.88 0.49 2ki8A17 ASP 109 H -0.31 0.12 0.10 -0.55 8.40 7.77 2ki8A17 ASP 109 HA -0.76 0.31 0.93 -0.75 4.63 4.36 2ki8A17 ASP 109 HB2 -0.17 0.08 0.03 -0.04 2.71 2.61 2ki8A17 ASP 109 HB3 -0.11 -0.02 0.18 -0.04 2.70 2.71 2ki8A17 PRO 110 HA -0.09 0.11 0.42 -0.51 4.44 4.38 2ki8A17 PRO 110 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.21 2ki8A17 PRO 110 HB3 -0.06 0.00 0.05 -0.04 2.02 1.97 2ki8A17 PRO 110 HG2 -0.05 0.05 0.04 -0.04 2.03 2.02 2ki8A17 PRO 110 HG3 -0.12 0.10 0.00 -0.04 2.03 1.97 2ki8A17 PRO 110 HD2 -0.08 0.06 0.16 -0.04 3.68 3.77 2ki8A17 PRO 110 HD3 -0.34 0.38 0.25 -0.04 3.65 3.91 2ki8A17 SER 111 H -0.05 -0.01 -0.41 -0.55 8.46 7.45 2ki8A17 SER 111 HA -0.01 0.15 0.48 -0.75 4.49 4.37 2ki8A17 SER 111 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 2ki8A17 SER 111 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 2ki8A17 THR 112 H -0.02 0.01 -0.13 -0.55 8.28 7.59 2ki8A17 THR 112 HA 0.00 -0.00 0.30 -0.75 4.39 3.93 2ki8A17 THR 112 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 2ki8A17 THR 112 HG23 -0.04 0.05 0.03 -0.04 1.22 1.21 2ki8A17 ASP 113 H -0.00 0.09 0.14 -0.55 8.40 8.09 2ki8A17 ASP 113 HA -0.00 0.00 0.43 -0.75 4.63 4.30 2ki8A17 ASP 113 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2ki8A17 ASP 113 HB3 -0.02 0.21 0.07 -0.04 2.70 2.92 2ki8A17 GLY 114 H -0.02 0.28 0.33 -0.55 8.43 8.48 2ki8A17 GLY 114 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 2ki8A17 GLY 114 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 2ki8A17 THR 115 H -0.01 -0.16 -0.23 -0.55 8.28 7.33 2ki8A17 THR 115 HA -0.00 0.24 0.88 -0.75 4.39 4.75 2ki8A17 THR 115 HB -0.00 -0.17 -0.01 -0.04 4.32 4.10 2ki8A17 THR 115 HG23 0.00 0.01 -0.12 -0.04 1.22 1.06 2ki8A17 GLY 116 H -0.01 -0.12 0.15 -0.55 8.43 7.90 2ki8A17 GLY 116 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 2ki8A17 GLY 116 HA3 -0.01 0.24 0.90 -0.51 4.01 4.64 2ki8A17 MET 117 H -0.01 -0.07 0.22 -0.55 8.47 8.06 2ki8A17 MET 117 HA -0.00 0.29 0.94 -0.75 4.52 5.00 2ki8A17 MET 117 HB2 -0.00 -0.09 0.17 -0.04 2.15 2.19 2ki8A17 MET 117 HB3 0.01 0.04 0.01 -0.04 2.03 2.04 2ki8A17 MET 117 HG2 0.01 0.01 0.00 -0.04 2.63 2.61 2ki8A17 MET 117 HG3 0.01 0.08 0.02 -0.04 2.56 2.62 2ki8A17 MET 117 HE3 0.00 0.02 -0.08 -0.04 2.10 2.01 2ki8A17 PRO 118 HA -0.09 0.12 0.40 -0.51 4.44 4.36 2ki8A17 PRO 118 HB2 0.06 0.01 0.20 -0.04 2.28 2.50 2ki8A17 PRO 118 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2ki8A17 PRO 118 HG2 0.06 0.02 0.05 -0.04 2.03 2.11 2ki8A17 PRO 118 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2ki8A17 PRO 118 HD2 0.02 0.08 0.13 -0.04 3.68 3.86 2ki8A17 PRO 118 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 2ki8A17 GLN 119 H -0.03 0.34 -0.35 -0.55 8.47 7.88 2ki8A17 GLN 119 HA 0.09 0.02 0.58 -0.75 4.36 4.30 2ki8A17 GLN 119 HB2 0.02 -0.08 0.03 -0.04 2.15 2.08 2ki8A17 GLN 119 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2ki8A17 GLN 119 HG2 0.05 0.33 -0.18 -0.04 2.40 2.55 2ki8A17 GLN 119 HG3 0.06 -0.07 0.05 -0.04 2.39 2.39 2ki8A17 GLN 119 HE21 0.02 0.13 -0.08 -0.04 6.97 7.00 2ki8A17 GLN 119 HE22 0.02 -0.08 -0.02 -0.04 7.69 7.57 2ki8A17 PHE 120 H 0.28 0.07 0.20 -0.55 8.34 8.34 2ki8A17 PHE 120 HA 0.03 0.13 0.68 -0.75 4.62 4.72 2ki8A17 PHE 120 HB2 0.01 -0.00 0.11 -0.04 3.15 3.23 2ki8A17 PHE 120 HB3 0.02 -0.08 0.07 -0.04 3.06 3.03 2ki8A17 PHE 120 HD2 0.00 0.00 0.04 -0.04 7.28 7.28 2ki8A17 PHE 120 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2ki8A17 PHE 120 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2ki8A17 LYS 121 H 0.24 0.02 0.08 -0.55 8.42 8.20 2ki8A17 LYS 121 HA 0.11 -0.03 0.29 -0.75 4.32 3.94 2ki8A17 LYS 121 HB2 0.09 0.31 0.27 -0.04 1.87 2.49 2ki8A17 LYS 121 HB3 0.07 -0.02 0.11 -0.04 1.79 1.90 2ki8A17 LYS 121 HG2 0.09 -0.03 0.01 -0.04 1.46 1.49 2ki8A17 LYS 121 HG3 0.10 -0.03 -0.21 -0.04 1.46 1.29 2ki8A17 LYS 121 HD2 0.05 0.02 -0.03 -0.04 1.69 1.70 2ki8A17 LYS 121 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 2ki8A17 LYS 121 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2ki8A17 LYS 121 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2ki8A17 GLY 122 H 0.06 0.07 -0.08 -0.55 8.43 7.93 2ki8A17 GLY 122 HA2 0.01 0.22 0.81 -0.51 4.01 4.55 2ki8A17 GLY 122 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 2ki8A17 VAL 123 H -0.00 0.62 0.28 -0.55 8.24 8.59 2ki8A17 VAL 123 HA 0.06 0.09 0.94 -0.75 4.13 4.47 2ki8A17 VAL 123 HB 0.00 0.11 0.27 -0.04 2.12 2.46 2ki8A17 VAL 123 HG13 0.24 0.06 0.03 -0.04 0.97 1.25 2ki8A17 VAL 123 HG23 -0.08 -0.05 0.09 -0.04 0.95 0.87 2ki8A17 LYS 124 H 0.06 0.14 0.22 -0.55 8.42 8.28 2ki8A17 LYS 124 HA 0.04 -0.04 0.69 -0.75 4.32 4.25 2ki8A17 LYS 124 HB2 0.04 -0.01 0.15 -0.04 1.87 2.00 2ki8A17 LYS 124 HB3 0.03 0.07 0.11 -0.04 1.79 1.96 2ki8A17 LYS 124 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 2ki8A17 LYS 124 HG3 0.04 0.02 0.07 -0.04 1.46 1.54 2ki8A17 LYS 124 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 2ki8A17 LYS 124 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2ki8A17 LYS 124 HE2 0.03 0.00 0.04 -0.04 2.99 3.03 2ki8A17 LYS 124 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2ki8A17 GLY 125 H 0.03 0.65 0.41 -0.55 8.43 8.98 2ki8A17 GLY 125 HA2 0.02 -0.02 0.51 -0.51 4.01 4.01 2ki8A17 GLY 125 HA3 0.03 0.09 0.62 -0.51 4.01 4.25 2ki8A17 THR 126 H 0.01 0.61 0.42 -0.55 8.28 8.77 2ki8A17 THR 126 HA -0.00 0.07 1.15 -0.75 4.39 4.85 2ki8A17 THR 126 HB -0.03 0.03 0.04 -0.04 4.32 4.32 2ki8A17 THR 126 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 2ki8A17 VAL 127 H -0.01 0.80 0.41 -0.55 8.24 8.89 2ki8A17 VAL 127 HA -0.00 0.28 0.95 -0.75 4.13 4.60 2ki8A17 VAL 127 HB 0.02 -0.03 -0.18 -0.04 2.12 1.89 2ki8A17 VAL 127 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2ki8A17 VAL 127 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2ki8A17 GLU 128 H -0.02 0.67 0.34 -0.55 8.60 9.05 2ki8A17 GLU 128 HA -0.03 0.09 0.75 -0.75 4.29 4.35 2ki8A17 GLU 128 HB2 -0.02 0.10 0.06 -0.04 2.09 2.18 2ki8A17 GLU 128 HB3 -0.04 0.01 -0.12 -0.04 1.99 1.80 2ki8A17 GLU 128 HG2 -0.02 0.06 -0.16 -0.04 2.34 2.17 2ki8A17 GLU 128 HG3 -0.02 -0.10 -0.17 -0.04 2.34 2.00 2ki8A17 LYS 129 H -0.03 0.19 0.18 -0.55 8.42 8.20 2ki8A17 LYS 129 HA -0.07 0.17 1.00 -0.75 4.32 4.67 2ki8A17 LYS 129 HB2 -0.10 -0.00 0.05 -0.04 1.87 1.78 2ki8A17 LYS 129 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 2ki8A17 LYS 129 HG2 -0.04 -0.01 -0.22 -0.04 1.46 1.15 2ki8A17 LYS 129 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 2ki8A17 LYS 129 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 2ki8A17 LYS 129 HD3 -0.05 -0.06 -0.07 -0.04 1.68 1.46 2ki8A17 LYS 129 HE2 -0.12 0.09 -0.18 -0.04 2.99 2.74 2ki8A17 LYS 129 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 2ki8A17 THR 130 H -0.04 0.66 0.29 -0.55 8.28 8.64 2ki8A17 THR 130 HA -0.01 0.13 0.81 -0.75 4.39 4.57 2ki8A17 THR 130 HB -0.01 0.06 -0.19 -0.04 4.32 4.13 2ki8A17 THR 130 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.95 2ki8A17 ASP 131 H -0.00 0.16 0.13 -0.55 8.40 8.14 2ki8A17 ASP 131 HA -0.01 0.14 0.62 -0.75 4.63 4.63 2ki8A17 ASP 131 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2ki8A17 ASP 131 HB3 0.00 0.03 0.10 -0.04 2.70 2.78 2ki8A17 GLU 132 H -0.01 -0.09 -0.32 -0.55 8.60 7.63 2ki8A17 GLU 132 HA -0.00 0.02 0.38 -0.75 4.29 3.93 2ki8A17 GLU 132 HB2 -0.01 -0.04 -0.07 -0.04 2.09 1.93 2ki8A17 GLU 132 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.02 2ki8A17 GLU 132 HG2 -0.00 -0.08 -0.00 -0.04 2.34 2.22 2ki8A17 GLU 132 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2ki8A17 LYS 133 H -0.00 0.04 0.10 -0.55 8.42 8.00 2ki8A17 LYS 133 HA -0.02 0.16 0.56 -0.75 4.32 4.27 2ki8A17 LYS 133 HB2 0.02 0.02 0.06 -0.04 1.87 1.94 2ki8A17 LYS 133 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 2ki8A17 LYS 133 HG2 0.01 -0.05 0.05 -0.04 1.46 1.44 2ki8A17 LYS 133 HG3 0.01 0.00 -0.21 -0.04 1.46 1.22 2ki8A17 LYS 133 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 2ki8A17 LYS 133 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2ki8A17 LYS 133 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.85 2ki8A17 LYS 133 HE3 0.05 0.08 -0.04 -0.04 2.99 3.04 2ki8A17 VAL 134 H -0.10 0.10 0.07 -0.55 8.24 7.76 2ki8A17 VAL 134 HA -0.12 0.15 0.39 -0.75 4.13 3.79 2ki8A17 VAL 134 HB -0.38 -0.07 0.07 -0.04 2.12 1.69 2ki8A17 VAL 134 HG13 -0.27 0.13 0.05 -0.04 0.97 0.84 2ki8A17 VAL 134 HG23 -1.10 -0.00 -0.21 -0.04 0.95 -0.41 2ki8A17 LEU 135 H 0.06 0.37 0.26 -0.55 8.37 8.51 2ki8A17 LEU 135 HA 0.05 -0.01 0.42 -0.75 4.35 4.07 2ki8A17 LEU 135 HB2 0.06 0.05 0.17 -0.04 1.64 1.88 2ki8A17 LEU 135 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 2ki8A17 LEU 135 HG 0.00 0.00 0.09 -0.04 1.64 1.70 2ki8A17 LEU 135 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.87 2ki8A17 LEU 135 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2ki8A17 SER 136 H 0.09 0.11 0.20 -0.55 8.46 8.31 2ki8A17 SER 136 HA 0.35 0.22 0.80 -0.75 4.49 5.11 2ki8A17 SER 136 HB2 0.11 0.16 0.16 -0.04 3.95 4.34 2ki8A17 SER 136 HB3 0.07 -0.16 0.15 -0.04 3.93 3.95 2ki8A17 VAL 137 H 0.34 0.23 0.13 -0.55 8.24 8.39 2ki8A17 VAL 137 HA 0.04 0.11 0.22 -0.75 4.13 3.75 2ki8A17 VAL 137 HB 0.12 -0.04 0.07 -0.04 2.12 2.23 2ki8A17 VAL 137 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2ki8A17 VAL 137 HG23 0.51 0.03 0.02 -0.04 0.95 1.46 2ki8A17 LYS 138 H 0.05 0.06 -0.26 -0.55 8.42 7.72 2ki8A17 LYS 138 HA -0.03 0.13 0.51 -0.75 4.32 4.18 2ki8A17 LYS 138 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 2ki8A17 LYS 138 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2ki8A17 LYS 138 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 2ki8A17 LYS 138 HG3 -0.02 0.03 0.01 -0.04 1.46 1.45 2ki8A17 LYS 138 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2ki8A17 LYS 138 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2ki8A17 LYS 138 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2ki8A17 LYS 138 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2ki8A17 GLU 139 H 0.02 0.03 -0.20 -0.55 8.60 7.90 2ki8A17 GLU 139 HA -0.01 0.08 0.38 -0.75 4.29 3.99 2ki8A17 GLU 139 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 2ki8A17 GLU 139 HB3 0.02 0.03 0.19 -0.04 1.99 2.19 2ki8A17 GLU 139 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 2ki8A17 GLU 139 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 2ki8A17 LEU 140 H -0.06 0.60 -0.31 -0.55 8.37 8.05 2ki8A17 LEU 140 HA -0.10 0.06 0.41 -0.75 4.35 3.96 2ki8A17 LEU 140 HB2 -0.29 0.03 -0.09 -0.04 1.64 1.25 2ki8A17 LEU 140 HB3 -0.21 0.12 -0.04 -0.04 1.64 1.47 2ki8A17 LEU 140 HG -0.22 0.01 -0.00 -0.04 1.64 1.38 2ki8A17 LEU 140 HD13 -0.89 -0.01 -0.20 -0.04 0.93 -0.21 2ki8A17 LEU 140 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.54 2ki8A17 LEU 141 H -0.06 0.28 -0.32 -0.55 8.37 7.72 2ki8A17 LEU 141 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 2ki8A17 LEU 141 HB2 -0.03 0.16 0.12 -0.04 1.64 1.84 2ki8A17 LEU 141 HB3 -0.04 0.07 0.04 -0.04 1.64 1.67 2ki8A17 LEU 141 HG -0.05 0.20 0.28 -0.04 1.64 2.02 2ki8A17 LEU 141 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.81 2ki8A17 LEU 141 HD23 -0.06 -0.05 -0.00 -0.04 0.89 0.74 2ki8A17 GLU 142 H -0.03 0.35 -0.27 -0.55 8.60 8.10 2ki8A17 GLU 142 HA -0.02 0.13 0.31 -0.75 4.29 3.96 2ki8A17 GLU 142 HB2 -0.02 0.11 0.11 -0.04 2.09 2.26 2ki8A17 GLU 142 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2ki8A17 GLU 142 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.29 2ki8A17 GLU 142 HG3 -0.02 0.10 0.01 -0.04 2.34 2.39 2ki8A17 ALA 143 H -0.04 0.30 -0.30 -0.55 8.40 7.82 2ki8A17 ALA 143 HA -0.02 0.04 0.49 -0.75 4.34 4.09 2ki8A17 ALA 143 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2ki8A17 ILE 144 H -0.04 0.47 -0.12 -0.55 8.25 8.01 2ki8A17 ILE 144 HA -0.01 0.12 0.52 -0.75 4.18 4.06 2ki8A17 ILE 144 HB -0.02 -0.03 0.13 -0.04 1.89 1.94 2ki8A17 ILE 144 HG12 -0.04 -0.08 0.01 -0.04 1.49 1.34 2ki8A17 ILE 144 HG13 -0.04 0.22 0.12 -0.04 1.21 1.48 2ki8A17 ILE 144 HG23 -0.04 0.03 0.01 -0.04 0.93 0.89 2ki8A17 ILE 144 HD13 -0.02 -0.10 -0.17 -0.04 0.88 0.54 2ki8A17 GLY 145 H -0.02 0.18 -0.87 -0.55 8.43 7.18 2ki8A17 GLY 145 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 2ki8A17 GLY 145 HA3 -0.01 0.13 0.84 -0.51 4.01 4.46 2ki8A17 SER 146 H -0.02 0.14 -0.21 -0.55 8.46 7.83 2ki8A17 SER 146 HA -0.01 0.21 0.67 -0.75 4.49 4.60 2ki8A17 SER 146 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.89 2ki8A17 SER 146 HB3 -0.01 0.04 -0.12 -0.04 3.93 3.79