============================================================================= 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 -17.888 10.681 55.976 -99.200 -91.000 HIS 6 0.900 -18.511 16.511 50.754 -99.200 -91.000 HIS 7 0.900 -13.132 10.916 54.282 -99.200 -91.000 HIS 8 0.900 -15.846 11.088 46.293 -99.200 -91.000 HIS 9 0.900 -6.377 7.685 46.847 -99.200 -91.000 HIS 10 0.900 -8.865 8.002 39.237 -99.200 -91.000 TYR 18 0.840 9.944 2.552 24.888 -99.200 -91.000 PHE 19 1.000 5.211 -0.524 15.351 -99.200 -91.000 HIS 22 0.900 15.037 0.052 9.199 -99.200 -91.000 TYR 48 0.840 -12.905 -1.094 -7.067 -99.200 -91.000 PHE 49 1.000 -10.367 -9.225 -1.599 -99.200 -91.000 TYR 54 0.840 -1.511 -4.903 -7.392 -99.200 -91.000 TRP 62 1.040 10.770 -8.065 -1.348 -99.200 -91.000 TRP6 62 1.020 8.471 -7.930 -1.846 -99.200 -91.000 PHE 79 1.000 -3.109 13.403 2.229 -99.200 -91.000 PHE 85 1.000 -3.161 -9.608 0.035 -99.200 -91.000 PHE 97 1.000 1.368 2.365 -10.004 -99.200 -91.000 TYR 103 0.840 -7.568 -2.351 -0.484 -99.200 -91.000 PHE 120 1.000 6.289 8.103 -15.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki8A11 MET 1 HA 0.00 -0.09 0.23 -0.75 4.52 3.90 2ki8A11 MET 1 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2ki8A11 MET 1 HB3 0.00 -0.02 0.01 -0.04 2.03 1.99 2ki8A11 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2ki8A11 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2ki8A11 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 2ki8A11 GLY 2 H 0.00 0.11 0.12 -0.55 8.43 8.12 2ki8A11 GLY 2 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2ki8A11 GLY 2 HA3 0.01 0.20 0.88 -0.51 4.01 4.59 2ki8A11 SER 3 H 0.01 0.20 0.10 -0.55 8.46 8.23 2ki8A11 SER 3 HA 0.02 0.02 0.47 -0.75 4.49 4.24 2ki8A11 SER 3 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 2ki8A11 SER 3 HB3 0.01 0.17 0.04 -0.04 3.93 4.10 2ki8A11 SER 4 H 0.04 0.09 0.11 -0.55 8.46 8.16 2ki8A11 SER 4 HA 0.09 0.10 0.41 -0.75 4.49 4.33 2ki8A11 SER 4 HB2 0.26 -0.02 0.08 -0.04 3.95 4.23 2ki8A11 SER 4 HB3 0.10 0.02 0.08 -0.04 3.93 4.09 2ki8A11 HIS 5 H 0.15 0.17 0.11 -0.55 8.41 8.29 2ki8A11 HIS 5 HA -0.03 0.13 0.77 -0.75 4.63 4.74 2ki8A11 HIS 5 HB2 -0.03 0.10 -0.13 -0.04 3.26 3.16 2ki8A11 HIS 5 HB3 -0.05 -0.02 0.13 -0.04 3.20 3.21 2ki8A11 HIS 5 HD2 -0.10 0.05 0.05 -0.04 6.97 6.93 2ki8A11 HIS 5 HE1 0.11 -0.01 -0.06 -0.04 7.75 7.75 2ki8A11 HIS 6 H -0.26 0.23 0.07 -0.55 8.41 7.90 2ki8A11 HIS 6 HA -0.22 0.17 0.94 -0.75 4.63 4.76 2ki8A11 HIS 6 HB2 -0.12 -0.00 0.08 -0.04 3.26 3.18 2ki8A11 HIS 6 HB3 -0.04 0.02 -0.05 -0.04 3.20 3.10 2ki8A11 HIS 6 HD2 -0.04 -0.17 -0.40 -0.04 6.97 6.31 2ki8A11 HIS 6 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2ki8A11 HIS 7 H -0.30 0.26 0.11 -0.55 8.41 7.93 2ki8A11 HIS 7 HA -0.06 0.11 0.64 -0.75 4.63 4.56 2ki8A11 HIS 7 HB2 -0.23 -0.02 0.02 -0.04 3.26 2.99 2ki8A11 HIS 7 HB3 -0.11 0.01 -0.04 -0.04 3.20 3.02 2ki8A11 HIS 7 HD2 -0.10 -0.01 -0.10 -0.04 6.97 6.71 2ki8A11 HIS 7 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2ki8A11 HIS 8 H 0.16 0.27 0.14 -0.55 8.41 8.43 2ki8A11 HIS 8 HA 0.08 0.13 0.64 -0.75 4.63 4.73 2ki8A11 HIS 8 HB2 0.06 -0.03 -0.02 -0.04 3.26 3.24 2ki8A11 HIS 8 HB3 0.05 0.02 -0.00 -0.04 3.20 3.22 2ki8A11 HIS 8 HD2 0.04 -0.07 -0.20 -0.04 6.97 6.70 2ki8A11 HIS 8 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 2ki8A11 HIS 9 H 0.22 0.26 0.15 -0.55 8.41 8.49 2ki8A11 HIS 9 HA 0.09 0.12 0.69 -0.75 4.63 4.77 2ki8A11 HIS 9 HB2 0.03 0.06 -0.20 -0.04 3.26 3.11 2ki8A11 HIS 9 HB3 0.03 -0.01 -0.02 -0.04 3.20 3.15 2ki8A11 HIS 9 HD2 0.03 0.03 0.08 -0.04 6.97 7.06 2ki8A11 HIS 9 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.58 2ki8A11 HIS 10 H -0.40 0.24 0.17 -0.55 8.41 7.88 2ki8A11 HIS 10 HA -0.09 0.15 0.90 -0.75 4.63 4.83 2ki8A11 HIS 10 HB2 -0.05 -0.01 -0.18 -0.04 3.26 2.98 2ki8A11 HIS 10 HB3 -0.10 -0.01 0.01 -0.04 3.20 3.06 2ki8A11 HIS 10 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.95 2ki8A11 HIS 10 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.66 2ki8A11 SER 11 H -0.62 0.16 0.17 -0.55 8.46 7.62 2ki8A11 SER 11 HA -0.13 0.18 0.92 -0.75 4.49 4.71 2ki8A11 SER 11 HB2 -0.07 -0.02 -0.05 -0.04 3.95 3.77 2ki8A11 SER 11 HB3 -0.14 0.06 0.06 -0.04 3.93 3.86 2ki8A11 SER 12 H -0.05 0.09 0.15 -0.55 8.46 8.10 2ki8A11 SER 12 HA -0.00 0.16 0.68 -0.75 4.49 4.58 2ki8A11 SER 12 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2ki8A11 SER 12 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2ki8A11 GLY 13 H -0.00 0.09 0.07 -0.55 8.43 8.03 2ki8A11 GLY 13 HA2 -0.02 0.22 0.80 -0.51 4.01 4.50 2ki8A11 GLY 13 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 2ki8A11 ARG 14 H -0.01 0.11 0.16 -0.55 8.46 8.17 2ki8A11 ARG 14 HA -0.01 0.21 0.82 -0.75 4.34 4.60 2ki8A11 ARG 14 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 2ki8A11 ARG 14 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.71 2ki8A11 ARG 14 HG2 -0.01 0.25 -0.22 -0.04 1.67 1.65 2ki8A11 ARG 14 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2ki8A11 ARG 14 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 2ki8A11 ARG 14 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 2ki8A11 GLU 15 H -0.01 0.10 0.15 -0.55 8.60 8.29 2ki8A11 GLU 15 HA -0.03 0.19 0.79 -0.75 4.29 4.48 2ki8A11 GLU 15 HB2 -0.02 -0.02 0.00 -0.04 2.09 2.01 2ki8A11 GLU 15 HB3 -0.05 0.03 0.06 -0.04 1.99 2.00 2ki8A11 GLU 15 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 2ki8A11 GLU 15 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 2ki8A11 ASN 16 H -0.07 0.17 0.12 -0.55 8.53 8.20 2ki8A11 ASN 16 HA -0.06 0.14 0.94 -0.75 4.76 5.03 2ki8A11 ASN 16 HB2 -0.06 0.01 0.03 -0.04 2.88 2.82 2ki8A11 ASN 16 HB3 -0.10 -0.02 0.15 -0.04 2.79 2.78 2ki8A11 ASN 16 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 2ki8A11 ASN 16 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.66 2ki8A11 LEU 17 H -0.06 0.13 0.07 -0.55 8.37 7.97 2ki8A11 LEU 17 HA -0.17 0.09 0.44 -0.75 4.35 3.96 2ki8A11 LEU 17 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2ki8A11 LEU 17 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 2ki8A11 LEU 17 HG 0.03 0.03 0.00 -0.04 1.64 1.66 2ki8A11 LEU 17 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2ki8A11 LEU 17 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 2ki8A11 TYR 18 H 0.17 0.09 0.14 -0.55 8.29 8.14 2ki8A11 TYR 18 HA 0.06 0.12 0.45 -0.75 4.56 4.44 2ki8A11 TYR 18 HB2 0.02 -0.02 0.09 -0.04 3.06 3.10 2ki8A11 TYR 18 HB3 0.03 0.04 -0.06 -0.04 2.98 2.95 2ki8A11 TYR 18 HD2 0.02 -0.01 0.03 -0.04 7.15 7.15 2ki8A11 TYR 18 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 2ki8A11 PHE 19 H 0.25 0.19 0.13 -0.55 8.34 8.36 2ki8A11 PHE 19 HA 0.05 0.14 0.81 -0.75 4.62 4.86 2ki8A11 PHE 19 HB2 0.02 0.04 0.04 -0.04 3.15 3.20 2ki8A11 PHE 19 HB3 0.03 0.00 0.19 -0.04 3.06 3.24 2ki8A11 PHE 19 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 2ki8A11 PHE 19 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 2ki8A11 PHE 19 HZ -0.00 0.01 -0.10 -0.04 7.32 7.19 2ki8A11 GLN 20 H -0.17 0.25 0.01 -0.55 8.47 8.00 2ki8A11 GLN 20 HA -0.13 0.12 0.70 -0.75 4.36 4.29 2ki8A11 GLN 20 HB2 -0.06 -0.01 0.01 -0.04 2.15 2.05 2ki8A11 GLN 20 HB3 -0.12 0.01 0.20 -0.04 2.02 2.06 2ki8A11 GLN 20 HG2 -0.10 0.00 -0.14 -0.04 2.40 2.13 2ki8A11 GLN 20 HG3 -0.06 0.01 -0.03 -0.04 2.39 2.27 2ki8A11 GLN 20 HE21 -0.07 0.00 0.01 -0.04 6.97 6.88 2ki8A11 GLN 20 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 2ki8A11 GLY 21 H -0.26 0.34 0.07 -0.55 8.43 8.03 2ki8A11 GLY 21 HA2 -0.22 0.16 0.82 -0.51 4.01 4.26 2ki8A11 GLY 21 HA3 -0.39 0.02 0.22 -0.51 4.01 3.35 2ki8A11 HIS 22 H 0.03 0.20 0.06 -0.55 8.41 8.16 2ki8A11 HIS 22 HA -0.02 0.09 0.65 -0.75 4.63 4.59 2ki8A11 HIS 22 HB2 -0.04 -0.04 0.10 -0.04 3.26 3.24 2ki8A11 HIS 22 HB3 -0.04 0.05 0.24 -0.04 3.20 3.40 2ki8A11 HIS 22 HD2 -0.01 0.10 -0.03 -0.04 6.97 6.99 2ki8A11 HIS 22 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 2ki8A11 MET 23 H -0.08 0.29 0.20 -0.55 8.47 8.33 2ki8A11 MET 23 HA -0.07 0.17 0.76 -0.75 4.52 4.62 2ki8A11 MET 23 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.10 2ki8A11 MET 23 HB3 0.02 -0.03 -0.04 -0.04 2.03 1.93 2ki8A11 MET 23 HG2 0.01 0.09 0.08 -0.04 2.63 2.76 2ki8A11 MET 23 HG3 -0.06 -0.04 -0.12 -0.04 2.56 2.30 2ki8A11 MET 23 HE3 0.05 0.00 -0.11 -0.04 2.10 2.00 2ki8A11 LEU 24 H -0.06 0.57 0.36 -0.55 8.37 8.70 2ki8A11 LEU 24 HA -0.11 0.17 0.94 -0.75 4.35 4.60 2ki8A11 LEU 24 HB2 -0.02 0.01 0.08 -0.04 1.64 1.66 2ki8A11 LEU 24 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2ki8A11 LEU 24 HG -0.11 0.14 -0.30 -0.04 1.64 1.33 2ki8A11 LEU 24 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.86 2ki8A11 LEU 24 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2ki8A11 GLU 25 H -0.03 0.15 0.16 -0.55 8.60 8.34 2ki8A11 GLU 25 HA 0.00 0.23 0.94 -0.75 4.29 4.71 2ki8A11 GLU 25 HB2 -0.00 -0.06 0.22 -0.04 2.09 2.21 2ki8A11 GLU 25 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 2ki8A11 GLU 25 HG2 0.00 0.12 0.06 -0.04 2.34 2.48 2ki8A11 GLU 25 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.24 2ki8A11 VAL 26 H 0.02 0.64 0.31 -0.55 8.24 8.67 2ki8A11 VAL 26 HA 0.03 0.39 0.72 -0.75 4.13 4.52 2ki8A11 VAL 26 HB 0.05 -0.09 -0.38 -0.04 2.12 1.66 2ki8A11 VAL 26 HG13 0.04 -0.05 -0.49 -0.04 0.97 0.43 2ki8A11 VAL 26 HG23 0.03 0.00 -0.37 -0.04 0.95 0.57 2ki8A11 GLU 27 H 0.05 0.38 0.26 -0.55 8.60 8.73 2ki8A11 GLU 27 HA 0.04 0.10 0.83 -0.75 4.29 4.51 2ki8A11 GLU 27 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 2ki8A11 GLU 27 HB3 0.06 -0.05 0.19 -0.04 1.99 2.14 2ki8A11 GLU 27 HG2 0.06 -0.09 -0.40 -0.04 2.34 1.88 2ki8A11 GLU 27 HG3 0.05 0.09 -0.36 -0.04 2.34 2.08 2ki8A11 VAL 28 H 0.04 0.67 0.09 -0.55 8.24 8.49 2ki8A11 VAL 28 HA 0.02 0.14 0.56 -0.75 4.13 4.09 2ki8A11 VAL 28 HB 0.01 0.11 0.16 -0.04 2.12 2.36 2ki8A11 VAL 28 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 2ki8A11 VAL 28 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.77 2ki8A11 ILE 29 H 0.01 0.71 0.45 -0.55 8.25 8.86 2ki8A11 ILE 29 HA -0.02 0.05 0.77 -0.75 4.18 4.22 2ki8A11 ILE 29 HB 0.08 -0.10 -0.01 -0.04 1.89 1.82 2ki8A11 ILE 29 HG12 0.11 -0.08 -0.26 -0.04 1.49 1.23 2ki8A11 ILE 29 HG13 0.12 0.37 0.06 -0.04 1.21 1.72 2ki8A11 ILE 29 HG23 0.12 0.02 -0.18 -0.04 0.93 0.85 2ki8A11 ILE 29 HD13 0.27 -0.02 -0.18 -0.04 0.88 0.91 2ki8A11 SER 30 H -0.10 0.25 0.17 -0.55 8.46 8.23 2ki8A11 SER 30 HA -0.39 0.69 1.01 -0.75 4.49 5.05 2ki8A11 SER 30 HB2 -0.14 0.01 -0.15 -0.04 3.95 3.63 2ki8A11 SER 30 HB3 -0.11 0.01 0.13 -0.04 3.93 3.92 2ki8A11 GLY 31 H -0.55 0.38 0.14 -0.55 8.43 7.86 2ki8A11 GLY 31 HA2 0.05 0.23 0.95 -0.51 4.01 4.73 2ki8A11 GLY 31 HA3 0.37 0.05 0.22 -0.51 4.01 4.14 2ki8A11 ARG 32 H 0.02 0.23 0.11 -0.55 8.46 8.27 2ki8A11 ARG 32 HA -0.03 0.02 0.44 -0.75 4.34 4.01 2ki8A11 ARG 32 HB2 0.00 -0.01 0.17 -0.04 1.90 2.01 2ki8A11 ARG 32 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 2ki8A11 ARG 32 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.61 2ki8A11 ARG 32 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2ki8A11 ARG 32 HD2 -0.01 0.43 0.05 -0.04 3.22 3.65 2ki8A11 ARG 32 HD3 -0.01 -0.11 -0.12 -0.04 3.22 2.94 2ki8A11 THR 33 H -0.04 0.17 0.37 -0.55 8.28 8.23 2ki8A11 THR 33 HA 0.03 0.10 0.55 -0.75 4.39 4.31 2ki8A11 THR 33 HB 0.02 -0.05 0.03 -0.04 4.32 4.27 2ki8A11 THR 33 HG23 0.09 0.05 0.06 -0.04 1.22 1.38 2ki8A11 LEU 34 H -0.08 0.03 0.02 -0.55 8.37 7.79 2ki8A11 LEU 34 HA -0.04 -0.02 0.34 -0.75 4.35 3.87 2ki8A11 LEU 34 HB2 -0.08 0.03 -0.00 -0.04 1.64 1.55 2ki8A11 LEU 34 HB3 -0.01 0.11 -0.09 -0.04 1.64 1.61 2ki8A11 LEU 34 HG -0.57 0.02 -0.02 -0.04 1.64 1.02 2ki8A11 LEU 34 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2ki8A11 LEU 34 HD23 -0.38 -0.00 -0.03 -0.04 0.89 0.44 2ki8A11 ASN 35 H 0.01 0.02 0.10 -0.55 8.53 8.12 2ki8A11 ASN 35 HA 0.01 0.04 0.40 -0.75 4.76 4.46 2ki8A11 ASN 35 HB2 0.03 -0.01 0.17 -0.04 2.88 3.03 2ki8A11 ASN 35 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 2ki8A11 ASN 35 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 2ki8A11 ASN 35 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2ki8A11 GLN 36 H 0.01 0.13 0.20 -0.55 8.47 8.27 2ki8A11 GLN 36 HA 0.01 -0.03 0.35 -0.75 4.36 3.94 2ki8A11 GLN 36 HB2 0.02 0.20 -0.16 -0.04 2.15 2.17 2ki8A11 GLN 36 HB3 0.02 -0.06 0.12 -0.04 2.02 2.06 2ki8A11 GLN 36 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2ki8A11 GLN 36 HG3 0.01 -0.07 -0.18 -0.04 2.39 2.12 2ki8A11 GLN 36 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2ki8A11 GLN 36 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2ki8A11 GLY 37 H 0.01 0.04 0.12 -0.55 8.43 8.06 2ki8A11 GLY 37 HA2 0.03 0.10 0.42 -0.51 4.01 4.05 2ki8A11 GLY 37 HA3 0.02 -0.01 0.28 -0.51 4.01 3.80 2ki8A11 ALA 38 H 0.05 0.26 0.16 -0.55 8.40 8.32 2ki8A11 ALA 38 HA 0.02 0.00 0.35 -0.75 4.34 3.97 2ki8A11 ALA 38 HB3 0.05 0.06 -0.06 -0.04 1.41 1.42 2ki8A11 THR 39 H 0.01 0.12 0.13 -0.55 8.28 7.99 2ki8A11 THR 39 HA 0.01 0.19 0.68 -0.75 4.39 4.52 2ki8A11 THR 39 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 2ki8A11 THR 39 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 2ki8A11 VAL 40 H -0.07 0.22 0.15 -0.55 8.24 7.99 2ki8A11 VAL 40 HA -0.63 0.15 0.31 -0.75 4.13 3.20 2ki8A11 VAL 40 HB -0.47 0.01 0.03 -0.04 2.12 1.65 2ki8A11 VAL 40 HG13 -0.05 0.03 0.08 -0.04 0.97 0.98 2ki8A11 VAL 40 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.78 2ki8A11 GLU 41 H -0.10 0.06 -0.31 -0.55 8.60 7.70 2ki8A11 GLU 41 HA -0.09 0.08 0.38 -0.75 4.29 3.91 2ki8A11 GLU 41 HB2 -0.05 0.02 0.06 -0.04 2.09 2.08 2ki8A11 GLU 41 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.89 2ki8A11 GLU 41 HG2 -0.03 0.04 -0.22 -0.04 2.34 2.09 2ki8A11 GLU 41 HG3 -0.04 0.01 0.04 -0.04 2.34 2.30 2ki8A11 GLU 42 H -0.05 0.18 -0.36 -0.55 8.60 7.82 2ki8A11 GLU 42 HA -0.01 0.06 0.38 -0.75 4.29 3.96 2ki8A11 GLU 42 HB2 0.01 0.20 0.03 -0.04 2.09 2.29 2ki8A11 GLU 42 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2ki8A11 GLU 42 HG2 -0.01 -0.13 0.06 -0.04 2.34 2.22 2ki8A11 GLU 42 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 2ki8A11 LYS 43 H -0.10 0.28 -0.73 -0.55 8.42 7.32 2ki8A11 LYS 43 HA 0.05 0.19 0.73 -0.75 4.32 4.53 2ki8A11 LYS 43 HB2 0.13 0.01 0.01 -0.04 1.87 1.98 2ki8A11 LYS 43 HB3 0.30 -0.12 0.11 -0.04 1.79 2.05 2ki8A11 LYS 43 HG2 0.10 0.10 -0.26 -0.04 1.46 1.36 2ki8A11 LYS 43 HG3 0.10 -0.02 -0.42 -0.04 1.46 1.08 2ki8A11 LYS 43 HD2 0.45 -0.04 -0.14 -0.04 1.69 1.92 2ki8A11 LYS 43 HD3 0.19 -0.10 -0.08 -0.04 1.68 1.65 2ki8A11 LYS 43 HE2 0.08 0.00 -0.16 -0.04 2.99 2.88 2ki8A11 LYS 43 HE3 0.12 -0.07 -0.28 -0.04 2.99 2.72 2ki8A11 LEU 44 H -0.05 0.31 -0.16 -0.55 8.37 7.92 2ki8A11 LEU 44 HA -0.06 0.00 0.51 -0.75 4.35 4.05 2ki8A11 LEU 44 HB2 -0.05 0.15 0.20 -0.04 1.64 1.90 2ki8A11 LEU 44 HB3 -0.02 -0.03 0.18 -0.04 1.64 1.73 2ki8A11 LEU 44 HG -0.05 -0.01 0.02 -0.04 1.64 1.57 2ki8A11 LEU 44 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 2ki8A11 LEU 44 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.62 2ki8A11 THR 45 H 0.11 0.40 0.45 -0.55 8.28 8.69 2ki8A11 THR 45 HA 0.05 0.16 0.51 -0.75 4.39 4.36 2ki8A11 THR 45 HB 0.06 0.21 -0.12 -0.04 4.32 4.42 2ki8A11 THR 45 HG23 0.12 0.00 -0.10 -0.04 1.22 1.20 2ki8A11 GLU 46 H 0.08 0.24 0.16 -0.55 8.60 8.53 2ki8A11 GLU 46 HA 0.19 0.10 0.36 -0.75 4.29 4.18 2ki8A11 GLU 46 HB2 0.08 0.05 0.14 -0.04 2.09 2.31 2ki8A11 GLU 46 HB3 0.08 0.01 0.10 -0.04 1.99 2.14 2ki8A11 GLU 46 HG2 0.12 0.00 -0.14 -0.04 2.34 2.28 2ki8A11 GLU 46 HG3 0.18 0.02 0.04 -0.04 2.34 2.54 2ki8A11 GLU 47 H 0.11 0.10 -0.22 -0.55 8.60 8.05 2ki8A11 GLU 47 HA 0.08 0.09 0.43 -0.75 4.29 4.14 2ki8A11 GLU 47 HB2 0.11 0.02 0.07 -0.04 2.09 2.25 2ki8A11 GLU 47 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2ki8A11 GLU 47 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 2ki8A11 GLU 47 HG3 0.07 -0.07 0.06 -0.04 2.34 2.35 2ki8A11 TYR 48 H 0.25 0.25 -0.16 -0.55 8.29 8.07 2ki8A11 TYR 48 HA 0.08 0.04 0.42 -0.75 4.56 4.35 2ki8A11 TYR 48 HB2 0.08 0.20 0.27 -0.04 3.06 3.57 2ki8A11 TYR 48 HB3 0.13 -0.02 0.05 -0.04 2.98 3.10 2ki8A11 TYR 48 HD2 0.10 0.01 0.05 -0.04 7.15 7.26 2ki8A11 TYR 48 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 2ki8A11 PHE 49 H 0.33 0.25 -0.45 -0.55 8.34 7.91 2ki8A11 PHE 49 HA 0.19 0.08 0.61 -0.75 4.62 4.75 2ki8A11 PHE 49 HB2 0.13 -0.05 0.05 -0.04 3.15 3.24 2ki8A11 PHE 49 HB3 0.10 0.09 0.11 -0.04 3.06 3.32 2ki8A11 PHE 49 HD2 0.15 -0.03 0.06 -0.04 7.28 7.42 2ki8A11 PHE 49 HE2 0.16 -0.05 0.07 -0.04 7.38 7.51 2ki8A11 PHE 49 HZ 0.17 0.03 0.05 -0.04 7.32 7.54 2ki8A11 ASN 50 H 0.10 0.24 -0.35 -0.55 8.53 7.97 2ki8A11 ASN 50 HA -0.06 0.20 0.82 -0.75 4.76 4.97 2ki8A11 ASN 50 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2ki8A11 ASN 50 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 2ki8A11 ASN 50 HD21 0.05 -0.05 0.06 -0.04 7.03 7.05 2ki8A11 ASN 50 HD22 0.08 0.00 -0.16 -0.04 7.74 7.62 2ki8A11 ALA 51 H 0.02 0.62 0.25 -0.55 8.40 8.74 2ki8A11 ALA 51 HA 0.14 0.04 0.19 -0.75 4.34 3.95 2ki8A11 ALA 51 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.36 2ki8A11 VAL 52 H -0.15 0.11 -0.56 -0.55 8.24 7.08 2ki8A11 VAL 52 HA -0.41 0.22 0.85 -0.75 4.13 4.03 2ki8A11 VAL 52 HB -0.10 -0.06 0.07 -0.04 2.12 1.99 2ki8A11 VAL 52 HG13 -0.23 -0.01 -0.34 -0.04 0.97 0.35 2ki8A11 VAL 52 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.86 2ki8A11 ASN 53 H -0.26 0.52 -0.15 -0.55 8.53 8.10 2ki8A11 ASN 53 HA -1.10 0.14 0.64 -0.75 4.76 3.69 2ki8A11 ASN 53 HB2 -0.13 0.10 0.03 -0.04 2.88 2.84 2ki8A11 ASN 53 HB3 -0.19 -0.06 0.18 -0.04 2.79 2.69 2ki8A11 ASN 53 HD21 -0.31 -0.37 -0.52 -0.04 7.03 5.79 2ki8A11 ASN 53 HD22 0.09 0.17 0.01 -0.04 7.74 7.96 2ki8A11 TYR 54 H -0.53 0.19 -0.33 -0.55 8.29 7.07 2ki8A11 TYR 54 HA 0.05 0.23 0.95 -0.75 4.56 5.03 2ki8A11 TYR 54 HB2 0.08 0.01 -0.14 -0.04 3.06 2.96 2ki8A11 TYR 54 HB3 0.05 0.01 -0.24 -0.04 2.98 2.76 2ki8A11 TYR 54 HD2 0.01 0.01 -0.29 -0.04 7.15 6.83 2ki8A11 TYR 54 HE2 0.03 -0.03 -0.14 -0.04 6.85 6.67 2ki8A11 ALA 55 H 0.24 0.64 0.25 -0.55 8.40 8.98 2ki8A11 ALA 55 HA 0.10 0.27 0.92 -0.75 4.34 4.87 2ki8A11 ALA 55 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 2ki8A11 GLU 56 H 0.26 0.82 0.27 -0.55 8.60 9.40 2ki8A11 GLU 56 HA 0.20 0.03 0.65 -0.75 4.29 4.41 2ki8A11 GLU 56 HB2 0.30 0.01 0.24 -0.04 2.09 2.60 2ki8A11 GLU 56 HB3 0.13 -0.01 0.10 -0.04 1.99 2.17 2ki8A11 GLU 56 HG2 0.18 -0.06 -0.16 -0.04 2.34 2.26 2ki8A11 GLU 56 HG3 0.46 0.07 -0.07 -0.04 2.34 2.76 2ki8A11 ILE 57 H 0.19 0.58 0.32 -0.55 8.25 8.79 2ki8A11 ILE 57 HA 0.17 0.17 0.74 -0.75 4.18 4.50 2ki8A11 ILE 57 HB 0.57 0.06 0.04 -0.04 1.89 2.52 2ki8A11 ILE 57 HG12 0.17 -0.02 -0.27 -0.04 1.49 1.33 2ki8A11 ILE 57 HG13 0.26 0.11 -0.31 -0.04 1.21 1.23 2ki8A11 ILE 57 HG23 0.23 0.04 -0.09 -0.04 0.93 1.06 2ki8A11 ILE 57 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.92 2ki8A11 ASN 58 H 0.13 0.20 0.12 -0.55 8.53 8.44 2ki8A11 ASN 58 HA 0.05 0.18 0.60 -0.75 4.76 4.84 2ki8A11 ASN 58 HB2 0.06 0.47 -0.31 -0.04 2.88 3.06 2ki8A11 ASN 58 HB3 0.09 -0.20 0.04 -0.04 2.79 2.67 2ki8A11 ASN 58 HD21 0.02 0.75 0.19 -0.04 7.03 7.95 2ki8A11 ASN 58 HD22 0.02 -0.04 0.05 -0.04 7.74 7.72 2ki8A11 GLU 59 H 0.01 0.24 0.14 -0.55 8.60 8.45 2ki8A11 GLU 59 HA 0.05 0.12 0.30 -0.75 4.29 4.00 2ki8A11 GLU 59 HB2 -0.11 0.06 0.10 -0.04 2.09 2.10 2ki8A11 GLU 59 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.03 2ki8A11 GLU 59 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 2ki8A11 GLU 59 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.28 2ki8A11 GLU 60 H 0.07 0.09 -0.14 -0.55 8.60 8.07 2ki8A11 GLU 60 HA 0.08 0.15 0.42 -0.75 4.29 4.18 2ki8A11 GLU 60 HB2 0.06 -0.09 0.08 -0.04 2.09 2.10 2ki8A11 GLU 60 HB3 0.05 0.10 0.02 -0.04 1.99 2.12 2ki8A11 GLU 60 HG2 0.03 -0.07 0.07 -0.04 2.34 2.32 2ki8A11 GLU 60 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 2ki8A11 ASP 61 H 0.11 0.05 -0.20 -0.55 8.40 7.81 2ki8A11 ASP 61 HA 0.09 0.13 0.50 -0.75 4.63 4.59 2ki8A11 ASP 61 HB2 0.13 0.07 0.03 -0.04 2.71 2.90 2ki8A11 ASP 61 HB3 0.07 0.08 -0.02 -0.04 2.70 2.80 2ki8A11 TRP 62 H 0.30 0.45 -0.27 -0.55 7.97 7.91 2ki8A11 TRP 62 HA 0.03 0.01 0.32 -0.75 4.62 4.22 2ki8A11 TRP 62 HB2 0.03 0.09 -0.08 -0.04 3.23 3.22 2ki8A11 TRP 62 HB3 0.02 0.19 0.14 -0.04 3.23 3.55 2ki8A11 TRP 62 HD1 0.02 0.06 -0.29 -0.04 7.22 6.96 2ki8A11 TRP 62 HE1 0.02 0.17 -0.24 -0.04 10.20 10.11 2ki8A11 TRP 62 HE3 0.03 0.04 -0.23 -0.04 7.59 7.40 2ki8A11 TRP 62 HZ2 0.02 -0.14 -0.46 -0.04 7.44 6.82 2ki8A11 TRP 62 HZ3 0.04 0.07 -0.47 -0.04 7.13 6.74 2ki8A11 TRP 62 HH2 0.03 0.09 -0.45 -0.04 7.19 6.82 2ki8A11 ASN 63 H 0.27 0.53 -0.23 -0.55 8.53 8.55 2ki8A11 ASN 63 HA 0.16 0.05 0.47 -0.75 4.76 4.69 2ki8A11 ASN 63 HB2 0.10 0.14 0.16 -0.04 2.88 3.24 2ki8A11 ASN 63 HB3 0.09 -0.02 0.05 -0.04 2.79 2.87 2ki8A11 ASN 63 HD21 0.08 -0.04 0.02 -0.04 7.03 7.05 2ki8A11 ASN 63 HD22 0.07 -0.10 -0.11 -0.04 7.74 7.56 2ki8A11 ALA 64 H 0.09 0.31 -0.20 -0.55 8.40 8.05 2ki8A11 ALA 64 HA 0.06 0.03 0.39 -0.75 4.34 4.06 2ki8A11 ALA 64 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 2ki8A11 LEU 65 H 0.01 0.47 -0.22 -0.55 8.37 8.09 2ki8A11 LEU 65 HA 0.02 0.16 0.67 -0.75 4.35 4.44 2ki8A11 LEU 65 HB2 -0.17 -0.01 -0.01 -0.04 1.64 1.42 2ki8A11 LEU 65 HB3 -0.11 -0.10 0.03 -0.04 1.64 1.42 2ki8A11 LEU 65 HG -0.01 0.06 -0.05 -0.04 1.64 1.60 2ki8A11 LEU 65 HD13 -0.05 -0.05 -0.21 -0.04 0.93 0.58 2ki8A11 LEU 65 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 2ki8A11 GLY 66 H -0.05 0.15 -0.50 -0.55 8.43 7.49 2ki8A11 GLY 66 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 2ki8A11 GLY 66 HA3 -0.05 0.02 0.44 -0.51 4.01 3.91 2ki8A11 LEU 67 H -0.50 0.45 0.03 -0.55 8.37 7.80 2ki8A11 LEU 67 HA -0.39 0.14 0.39 -0.75 4.35 3.73 2ki8A11 LEU 67 HB2 -2.80 -0.04 -0.06 -0.04 1.64 -1.30 2ki8A11 LEU 67 HB3 -1.54 -0.09 -0.08 -0.04 1.64 -0.11 2ki8A11 LEU 67 HG -0.51 0.03 -0.19 -0.04 1.64 0.93 2ki8A11 LEU 67 HD13 -0.57 -0.03 -0.15 -0.04 0.93 0.14 2ki8A11 LEU 67 HD23 -0.32 0.02 -0.17 -0.04 0.89 0.38 2ki8A11 GLN 68 H -0.22 0.15 0.08 -0.55 8.47 7.93 2ki8A11 GLN 68 HA 0.38 0.14 0.77 -0.75 4.36 4.90 2ki8A11 GLN 68 HB2 0.06 0.11 -0.17 -0.04 2.15 2.12 2ki8A11 GLN 68 HB3 0.07 -0.04 0.03 -0.04 2.02 2.03 2ki8A11 GLN 68 HG2 0.13 0.05 -0.26 -0.04 2.40 2.27 2ki8A11 GLN 68 HG3 0.13 0.01 -0.01 -0.04 2.39 2.48 2ki8A11 GLN 68 HE21 0.07 0.01 -0.16 -0.04 6.97 6.84 2ki8A11 GLN 68 HE22 0.05 -0.00 -0.07 -0.04 7.69 7.62 2ki8A11 GLU 69 H 0.46 0.17 0.04 -0.55 8.60 8.72 2ki8A11 GLU 69 HA 0.59 0.01 0.23 -0.75 4.29 4.37 2ki8A11 GLU 69 HB2 0.09 0.01 0.19 -0.04 2.09 2.34 2ki8A11 GLU 69 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 2ki8A11 GLU 69 HG2 -0.33 -0.05 0.01 -0.04 2.34 1.93 2ki8A11 GLU 69 HG3 -0.10 -0.01 0.04 -0.04 2.34 2.22 2ki8A11 GLY 70 H 0.28 0.13 0.39 -0.55 8.43 8.68 2ki8A11 GLY 70 HA2 0.06 -0.01 0.40 -0.51 4.01 3.96 2ki8A11 GLY 70 HA3 0.07 0.16 0.92 -0.51 4.01 4.65 2ki8A11 ASP 71 H 0.14 0.28 0.32 -0.55 8.40 8.60 2ki8A11 ASP 71 HA 0.13 0.20 0.79 -0.75 4.63 4.98 2ki8A11 ASP 71 HB2 0.01 -0.06 0.24 -0.04 2.71 2.86 2ki8A11 ASP 71 HB3 0.03 0.04 0.12 -0.04 2.70 2.86 2ki8A11 ARG 72 H 0.02 0.18 0.22 -0.55 8.46 8.33 2ki8A11 ARG 72 HA -0.03 0.27 0.98 -0.75 4.34 4.81 2ki8A11 ARG 72 HB2 -0.02 0.13 0.13 -0.04 1.90 2.10 2ki8A11 ARG 72 HB3 -0.10 0.05 -0.07 -0.04 1.80 1.63 2ki8A11 ARG 72 HG2 -0.15 -0.00 -0.15 -0.04 1.67 1.33 2ki8A11 ARG 72 HG3 0.05 -0.10 -0.03 -0.04 1.67 1.55 2ki8A11 ARG 72 HD2 -0.01 0.14 -0.12 -0.04 3.22 3.18 2ki8A11 ARG 72 HD3 -0.08 -0.10 -0.00 -0.04 3.22 3.00 2ki8A11 VAL 73 H -0.03 0.73 0.31 -0.55 8.24 8.70 2ki8A11 VAL 73 HA -0.03 0.12 1.12 -0.75 4.13 4.58 2ki8A11 VAL 73 HB -0.02 0.07 -0.10 -0.04 2.12 2.03 2ki8A11 VAL 73 HG13 -0.11 -0.03 -0.28 -0.04 0.97 0.51 2ki8A11 VAL 73 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.70 2ki8A11 LYS 74 H -0.00 0.63 0.32 -0.55 8.42 8.81 2ki8A11 LYS 74 HA -0.00 0.31 1.12 -0.75 4.32 4.99 2ki8A11 LYS 74 HB2 -0.01 -0.05 -0.08 -0.04 1.87 1.69 2ki8A11 LYS 74 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 2ki8A11 LYS 74 HG2 -0.00 -0.01 -0.46 -0.04 1.46 0.94 2ki8A11 LYS 74 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.23 2ki8A11 LYS 74 HD2 -0.03 -0.03 -0.16 -0.04 1.69 1.43 2ki8A11 LYS 74 HD3 -0.04 0.02 -0.19 -0.04 1.68 1.44 2ki8A11 LYS 74 HE2 -0.03 0.01 -0.23 -0.04 2.99 2.70 2ki8A11 LYS 74 HE3 -0.02 -0.05 -0.16 -0.04 2.99 2.72 2ki8A11 VAL 75 H 0.01 0.73 0.36 -0.55 8.24 8.79 2ki8A11 VAL 75 HA 0.01 0.22 1.05 -0.75 4.13 4.65 2ki8A11 VAL 75 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 2ki8A11 VAL 75 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2ki8A11 VAL 75 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 2ki8A11 LYS 76 H 0.02 0.70 0.33 -0.55 8.42 8.91 2ki8A11 LYS 76 HA 0.02 0.30 1.17 -0.75 4.32 5.05 2ki8A11 LYS 76 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 2ki8A11 LYS 76 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.80 2ki8A11 LYS 76 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.28 2ki8A11 LYS 76 HG3 0.00 -0.11 -0.81 -0.04 1.46 0.50 2ki8A11 LYS 76 HD2 -0.01 -0.04 -0.23 -0.04 1.69 1.38 2ki8A11 LYS 76 HD3 0.02 -0.02 -0.21 -0.04 1.68 1.43 2ki8A11 LYS 76 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 2ki8A11 LYS 76 HE3 -0.06 0.02 -0.12 -0.04 2.99 2.79 2ki8A11 THR 77 H 0.04 0.77 0.42 -0.55 8.28 8.95 2ki8A11 THR 77 HA 0.03 0.13 0.92 -0.75 4.39 4.72 2ki8A11 THR 77 HB 0.14 -0.05 0.30 -0.04 4.32 4.68 2ki8A11 THR 77 HG23 0.08 0.01 -0.17 -0.04 1.22 1.10 2ki8A11 GLU 78 H -0.02 0.22 0.23 -0.55 8.60 8.48 2ki8A11 GLU 78 HA -0.09 0.13 0.62 -0.75 4.29 4.20 2ki8A11 GLU 78 HB2 -0.24 0.02 0.13 -0.04 2.09 1.96 2ki8A11 GLU 78 HB3 -0.14 -0.01 0.14 -0.04 1.99 1.94 2ki8A11 GLU 78 HG2 -0.28 -0.00 0.13 -0.04 2.34 2.15 2ki8A11 GLU 78 HG3 -1.04 0.07 -0.19 -0.04 2.34 1.13 2ki8A11 PHE 79 H 0.09 -0.01 -0.16 -0.55 8.34 7.71 2ki8A11 PHE 79 HA -0.01 0.10 0.68 -0.75 4.62 4.63 2ki8A11 PHE 79 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.03 2ki8A11 PHE 79 HB3 -0.01 0.09 -0.11 -0.04 3.06 2.98 2ki8A11 PHE 79 HD2 -0.01 0.08 -0.03 -0.04 7.28 7.29 2ki8A11 PHE 79 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.24 2ki8A11 PHE 79 HZ -0.00 -0.07 -0.04 -0.04 7.32 7.16 2ki8A11 GLY 80 H 0.12 -0.06 0.02 -0.55 8.43 7.97 2ki8A11 GLY 80 HA2 0.02 0.01 0.26 -0.51 4.01 3.80 2ki8A11 GLY 80 HA3 0.04 0.20 0.57 -0.51 4.01 4.31 2ki8A11 GLU 81 H 0.00 0.26 0.18 -0.55 8.60 8.49 2ki8A11 GLU 81 HA 0.01 0.38 0.95 -0.75 4.29 4.87 2ki8A11 GLU 81 HB2 -0.02 -0.03 -0.06 -0.04 2.09 1.94 2ki8A11 GLU 81 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.86 2ki8A11 GLU 81 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2ki8A11 GLU 81 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2ki8A11 VAL 82 H 0.01 0.55 0.30 -0.55 8.24 8.55 2ki8A11 VAL 82 HA -0.01 0.13 0.81 -0.75 4.13 4.31 2ki8A11 VAL 82 HB 0.00 0.09 -0.14 -0.04 2.12 2.03 2ki8A11 VAL 82 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 2ki8A11 VAL 82 HG23 0.06 -0.02 -0.02 -0.04 0.95 0.93 2ki8A11 VAL 83 H 0.01 0.15 0.16 -0.55 8.24 8.01 2ki8A11 VAL 83 HA -0.01 0.24 0.96 -0.75 4.13 4.56 2ki8A11 VAL 83 HB -0.03 0.01 0.13 -0.04 2.12 2.20 2ki8A11 VAL 83 HG13 -0.06 0.02 -0.47 -0.04 0.97 0.42 2ki8A11 VAL 83 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68 2ki8A11 VAL 84 H -0.04 0.76 0.31 -0.55 8.24 8.72 2ki8A11 VAL 84 HA -0.18 0.14 0.85 -0.75 4.13 4.18 2ki8A11 VAL 84 HB -0.10 0.05 -0.19 -0.04 2.12 1.84 2ki8A11 VAL 84 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.64 2ki8A11 VAL 84 HG23 0.01 0.03 -0.25 -0.04 0.95 0.69 2ki8A11 PHE 85 H -0.04 0.62 0.34 -0.55 8.34 8.71 2ki8A11 PHE 85 HA 0.03 0.26 0.92 -0.75 4.62 5.07 2ki8A11 PHE 85 HB2 0.04 0.03 0.16 -0.04 3.15 3.34 2ki8A11 PHE 85 HB3 0.04 0.01 0.05 -0.04 3.06 3.12 2ki8A11 PHE 85 HD2 -0.05 0.18 0.02 -0.04 7.28 7.39 2ki8A11 PHE 85 HE2 -0.11 -0.00 0.03 -0.04 7.38 7.26 2ki8A11 PHE 85 HZ 0.02 -0.05 0.03 -0.04 7.32 7.28 2ki8A11 ALA 86 H 0.23 0.63 0.26 -0.55 8.40 8.97 2ki8A11 ALA 86 HA 0.21 0.13 0.67 -0.75 4.34 4.60 2ki8A11 ALA 86 HB3 -0.02 -0.03 -0.07 -0.04 1.41 1.26 2ki8A11 LYS 87 H 0.37 0.65 0.38 -0.55 8.42 9.26 2ki8A11 LYS 87 HA 0.18 0.09 0.69 -0.75 4.32 4.53 2ki8A11 LYS 87 HB2 0.18 0.07 -0.23 -0.04 1.87 1.85 2ki8A11 LYS 87 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.64 2ki8A11 LYS 87 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 2ki8A11 LYS 87 HG3 0.07 -0.00 -0.39 -0.04 1.46 1.10 2ki8A11 LYS 87 HD2 -0.51 -0.00 -0.19 -0.04 1.69 0.95 2ki8A11 LYS 87 HD3 -0.25 -0.01 -0.10 -0.04 1.68 1.28 2ki8A11 LYS 87 HE2 -0.31 0.01 -0.09 -0.04 2.99 2.56 2ki8A11 LYS 87 HE3 -0.88 0.01 -0.15 -0.04 2.99 1.94 2ki8A11 LYS 88 H -0.23 0.21 0.08 -0.55 8.42 7.93 2ki8A11 LYS 88 HA -0.14 0.32 0.96 -0.75 4.32 4.71 2ki8A11 LYS 88 HB2 -1.21 -0.02 -0.01 -0.04 1.87 0.60 2ki8A11 LYS 88 HB3 -0.44 0.02 0.21 -0.04 1.79 1.54 2ki8A11 LYS 88 HG2 -0.26 -0.03 -0.07 -0.04 1.46 1.06 2ki8A11 LYS 88 HG3 -0.45 0.02 -0.11 -0.04 1.46 0.88 2ki8A11 LYS 88 HD2 -0.38 0.02 0.01 -0.04 1.69 1.30 2ki8A11 LYS 88 HD3 -0.33 -0.06 -0.00 -0.04 1.68 1.25 2ki8A11 LYS 88 HE2 -1.46 -0.01 -0.07 -0.04 2.99 1.41 2ki8A11 LYS 88 HE3 -1.31 -0.01 -0.05 -0.04 2.99 1.58 2ki8A11 GLY 89 H 0.01 0.37 -0.02 -0.55 8.43 8.24 2ki8A11 GLY 89 HA2 -0.05 0.22 0.91 -0.51 4.01 4.58 2ki8A11 GLY 89 HA3 0.01 0.03 0.15 -0.51 4.01 3.69 2ki8A11 ASP 90 H -0.05 0.17 0.00 -0.55 8.40 7.98 2ki8A11 ASP 90 HA -0.04 0.01 0.30 -0.75 4.63 4.14 2ki8A11 ASP 90 HB2 -0.06 0.17 -0.39 -0.04 2.71 2.39 2ki8A11 ASP 90 HB3 -0.05 0.01 -0.02 -0.04 2.70 2.61 2ki8A11 VAL 91 H 0.02 0.18 -0.67 -0.55 8.24 7.22 2ki8A11 VAL 91 HA 0.02 0.10 0.38 -0.75 4.13 3.87 2ki8A11 VAL 91 HB 0.08 0.09 -0.11 -0.04 2.12 2.15 2ki8A11 VAL 91 HG13 0.13 0.03 -0.01 -0.04 0.97 1.08 2ki8A11 VAL 91 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.80 2ki8A11 PRO 92 HA 0.01 0.03 0.51 -0.51 4.44 4.47 2ki8A11 PRO 92 HB2 0.00 0.09 0.05 -0.04 2.28 2.38 2ki8A11 PRO 92 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 2ki8A11 PRO 92 HG2 0.02 0.05 -0.05 -0.04 2.03 2.01 2ki8A11 PRO 92 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2ki8A11 PRO 92 HD2 0.03 0.07 0.12 -0.04 3.68 3.87 2ki8A11 PRO 92 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 2ki8A11 LYS 93 H 0.02 0.11 0.16 -0.55 8.42 8.16 2ki8A11 LYS 93 HA 0.05 -0.05 0.45 -0.75 4.32 4.02 2ki8A11 LYS 93 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2ki8A11 LYS 93 HB3 0.03 0.09 0.08 -0.04 1.79 1.94 2ki8A11 LYS 93 HG2 0.04 0.10 -0.04 -0.04 1.46 1.52 2ki8A11 LYS 93 HG3 0.05 -0.19 0.06 -0.04 1.46 1.35 2ki8A11 LYS 93 HD2 0.04 -0.04 0.01 -0.04 1.69 1.65 2ki8A11 LYS 93 HD3 0.03 0.07 -0.02 -0.04 1.68 1.72 2ki8A11 LYS 93 HE2 0.05 -0.10 -0.18 -0.04 2.99 2.72 2ki8A11 LYS 93 HE3 0.04 0.06 -0.05 -0.04 2.99 3.01 2ki8A11 GLY 94 H 0.05 0.03 0.18 -0.55 8.43 8.14 2ki8A11 GLY 94 HA2 0.04 0.12 0.38 -0.51 4.01 4.03 2ki8A11 GLY 94 HA3 0.03 0.12 0.61 -0.51 4.01 4.26 2ki8A11 MET 95 H 0.06 0.19 -0.17 -0.55 8.47 8.00 2ki8A11 MET 95 HA 0.06 -0.17 0.87 -0.75 4.52 4.52 2ki8A11 MET 95 HB2 0.04 0.05 -0.39 -0.04 2.15 1.81 2ki8A11 MET 95 HB3 0.06 0.06 -0.09 -0.04 2.03 2.01 2ki8A11 MET 95 HG2 0.10 0.03 -0.10 -0.04 2.63 2.62 2ki8A11 MET 95 HG3 0.07 -0.02 0.10 -0.04 2.56 2.66 2ki8A11 MET 95 HE3 0.10 -0.00 -0.07 -0.04 2.10 2.10 2ki8A11 ILE 96 H 0.08 0.69 0.18 -0.55 8.25 8.65 2ki8A11 ILE 96 HA 0.13 0.23 0.93 -0.75 4.18 4.73 2ki8A11 ILE 96 HB 0.11 0.07 -0.17 -0.04 1.89 1.85 2ki8A11 ILE 96 HG12 0.06 -0.07 -0.36 -0.04 1.49 1.08 2ki8A11 ILE 96 HG13 0.05 -0.04 -0.23 -0.04 1.21 0.95 2ki8A11 ILE 96 HG23 0.10 -0.06 -0.30 -0.04 0.93 0.63 2ki8A11 ILE 96 HD13 0.04 0.01 -0.27 -0.04 0.88 0.62 2ki8A11 PHE 97 H 0.24 0.64 0.28 -0.55 8.34 8.95 2ki8A11 PHE 97 HA 0.04 0.07 0.91 -0.75 4.62 4.89 2ki8A11 PHE 97 HB2 0.07 0.01 -0.03 -0.04 3.15 3.16 2ki8A11 PHE 97 HB3 0.07 -0.01 0.16 -0.04 3.06 3.25 2ki8A11 PHE 97 HD2 0.07 -0.03 -0.19 -0.04 7.28 7.09 2ki8A11 PHE 97 HE2 0.02 0.03 -0.18 -0.04 7.38 7.21 2ki8A11 PHE 97 HZ -0.00 -0.04 -0.10 -0.04 7.32 7.14 2ki8A11 ILE 98 H -0.46 0.58 0.19 -0.55 8.25 8.01 2ki8A11 ILE 98 HA -0.20 0.23 1.04 -0.75 4.18 4.50 2ki8A11 ILE 98 HB -0.18 0.09 0.11 -0.04 1.89 1.86 2ki8A11 ILE 98 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 2ki8A11 ILE 98 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.66 2ki8A11 ILE 98 HG23 -0.15 0.06 -0.10 -0.04 0.93 0.70 2ki8A11 ILE 98 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2ki8A11 PRO 99 HA -0.24 0.09 0.60 -0.51 4.44 4.38 2ki8A11 PRO 99 HB2 -0.30 -0.11 0.21 -0.04 2.28 2.05 2ki8A11 PRO 99 HB3 -0.14 0.03 0.24 -0.04 2.02 2.11 2ki8A11 PRO 99 HG2 -0.98 0.06 0.14 -0.04 2.03 1.20 2ki8A11 PRO 99 HG3 -0.11 -0.02 0.10 -0.04 2.03 1.95 2ki8A11 PRO 99 HD2 -0.45 0.24 0.29 -0.04 3.68 3.72 2ki8A11 PRO 99 HD3 -0.22 0.11 0.19 -0.04 3.65 3.69 2ki8A11 MET 100 H -0.14 0.59 0.06 -0.55 8.47 8.43 2ki8A11 MET 100 HA -0.11 0.03 0.32 -0.75 4.52 4.00 2ki8A11 MET 100 HB2 -0.08 -0.06 -0.40 -0.04 2.15 1.57 2ki8A11 MET 100 HB3 -0.05 -0.07 0.02 -0.04 2.03 1.89 2ki8A11 MET 100 HG2 -0.07 0.02 -0.10 -0.04 2.63 2.44 2ki8A11 MET 100 HG3 -0.04 0.06 -0.08 -0.04 2.56 2.45 2ki8A11 MET 100 HE3 -0.05 -0.03 -0.09 -0.04 2.10 1.90 2ki8A11 GLY 101 H -0.04 0.17 0.30 -0.55 8.43 8.32 2ki8A11 GLY 101 HA2 0.07 0.14 0.49 -0.51 4.01 4.21 2ki8A11 GLY 101 HA3 0.06 0.07 0.34 -0.51 4.01 3.97 2ki8A11 PRO 102 HA 0.01 0.11 0.33 -0.51 4.44 4.38 2ki8A11 PRO 102 HB2 -0.16 0.10 -0.05 -0.04 2.28 2.14 2ki8A11 PRO 102 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2ki8A11 PRO 102 HG2 0.18 0.05 0.09 -0.04 2.03 2.31 2ki8A11 PRO 102 HG3 0.18 0.02 0.09 -0.04 2.03 2.28 2ki8A11 PRO 102 HD2 0.37 0.16 0.24 -0.04 3.68 4.40 2ki8A11 PRO 102 HD3 0.37 0.13 0.18 -0.04 3.65 4.28 2ki8A11 TYR 103 H 0.32 0.13 -0.23 -0.55 8.29 7.96 2ki8A11 TYR 103 HA -0.02 0.09 0.35 -0.75 4.56 4.24 2ki8A11 TYR 103 HB2 -0.06 0.08 0.09 -0.04 3.06 3.13 2ki8A11 TYR 103 HB3 -0.05 -0.00 -0.08 -0.04 2.98 2.81 2ki8A11 TYR 103 HD2 -0.01 -0.07 -0.03 -0.04 7.15 7.00 2ki8A11 TYR 103 HE2 0.05 -0.04 -0.08 -0.04 6.85 6.74 2ki8A11 ALA 104 H 0.08 0.14 -0.14 -0.55 8.40 7.94 2ki8A11 ALA 104 HA -0.02 0.07 0.35 -0.75 4.34 3.98 2ki8A11 ALA 104 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 2ki8A11 ASN 105 H -0.01 0.46 -0.36 -0.55 8.53 8.07 2ki8A11 ASN 105 HA -0.08 -0.01 0.18 -0.75 4.76 4.09 2ki8A11 ASN 105 HB2 -0.02 -0.06 -0.04 -0.04 2.88 2.71 2ki8A11 ASN 105 HB3 -0.02 0.09 0.08 -0.04 2.79 2.90 2ki8A11 ASN 105 HD21 -0.03 0.10 -0.18 -0.04 7.03 6.88 2ki8A11 ASN 105 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 2ki8A11 MET 106 H -0.02 0.28 -0.80 -0.55 8.47 7.38 2ki8A11 MET 106 HA -0.01 0.12 0.50 -0.75 4.52 4.38 2ki8A11 MET 106 HB2 -0.00 0.03 -0.13 -0.04 2.15 2.01 2ki8A11 MET 106 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.92 2ki8A11 MET 106 HG2 -0.05 -0.04 -0.04 -0.04 2.63 2.46 2ki8A11 MET 106 HG3 -0.05 0.26 0.14 -0.04 2.56 2.88 2ki8A11 MET 106 HE3 -0.04 0.01 0.04 -0.04 2.10 2.07 2ki8A11 VAL 107 H -0.03 0.38 -0.20 -0.55 8.24 7.84 2ki8A11 VAL 107 HA 0.11 0.05 0.74 -0.75 4.13 4.26 2ki8A11 VAL 107 HB 0.05 -0.08 -0.10 -0.04 2.12 1.95 2ki8A11 VAL 107 HG13 0.03 0.04 -0.39 -0.04 0.97 0.61 2ki8A11 VAL 107 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2ki8A11 ILE 108 H -0.12 0.43 0.09 -0.55 8.25 8.10 2ki8A11 ILE 108 HA -0.16 0.12 0.70 -0.75 4.18 4.09 2ki8A11 ILE 108 HB -0.14 -0.10 0.08 -0.04 1.89 1.68 2ki8A11 ILE 108 HG12 -0.13 0.14 -0.42 -0.04 1.49 1.04 2ki8A11 ILE 108 HG13 -0.21 -0.03 -0.67 -0.04 1.21 0.26 2ki8A11 ILE 108 HG23 -0.09 0.06 -0.09 -0.04 0.93 0.77 2ki8A11 ILE 108 HD13 -0.11 -0.02 -0.20 -0.04 0.88 0.51 2ki8A11 ASP 109 H -0.27 0.11 0.11 -0.55 8.40 7.80 2ki8A11 ASP 109 HA -0.81 0.29 0.83 -0.75 4.63 4.19 2ki8A11 ASP 109 HB2 -0.18 0.07 0.07 -0.04 2.71 2.63 2ki8A11 ASP 109 HB3 -0.11 -0.02 0.23 -0.04 2.70 2.76 2ki8A11 PRO 110 HA -0.10 0.11 0.30 -0.51 4.44 4.24 2ki8A11 PRO 110 HB2 -0.06 0.01 0.13 -0.04 2.28 2.32 2ki8A11 PRO 110 HB3 -0.10 0.02 0.00 -0.04 2.02 1.90 2ki8A11 PRO 110 HG2 -0.07 -0.00 -0.06 -0.04 2.03 1.86 2ki8A11 PRO 110 HG3 -0.10 0.14 0.03 -0.04 2.03 2.06 2ki8A11 PRO 110 HD2 -0.22 0.04 0.13 -0.04 3.68 3.59 2ki8A11 PRO 110 HD3 -0.36 0.49 0.12 -0.04 3.65 3.86 2ki8A11 SER 111 H -0.08 0.01 -0.78 -0.55 8.46 7.06 2ki8A11 SER 111 HA -0.02 0.25 0.81 -0.75 4.49 4.78 2ki8A11 SER 111 HB2 -0.01 0.04 -0.13 -0.04 3.95 3.81 2ki8A11 SER 111 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.79 2ki8A11 THR 112 H -0.04 0.05 -0.04 -0.55 8.28 7.71 2ki8A11 THR 112 HA -0.00 0.03 0.50 -0.75 4.39 4.16 2ki8A11 THR 112 HB -0.00 -0.01 0.11 -0.04 4.32 4.37 2ki8A11 THR 112 HG23 -0.04 0.03 0.18 -0.04 1.22 1.35 2ki8A11 ASP 113 H -0.01 0.23 0.24 -0.55 8.40 8.31 2ki8A11 ASP 113 HA -0.01 0.03 0.40 -0.75 4.63 4.30 2ki8A11 ASP 113 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 2ki8A11 ASP 113 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.66 2ki8A11 GLY 114 H -0.02 0.35 0.37 -0.55 8.43 8.57 2ki8A11 GLY 114 HA2 -0.03 0.03 0.31 -0.51 4.01 3.82 2ki8A11 GLY 114 HA3 -0.02 0.16 0.61 -0.51 4.01 4.25 2ki8A11 THR 115 H -0.02 -0.02 -0.38 -0.55 8.28 7.31 2ki8A11 THR 115 HA -0.01 0.16 0.55 -0.75 4.39 4.33 2ki8A11 THR 115 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 2ki8A11 THR 115 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 2ki8A11 GLY 116 H -0.01 0.12 0.08 -0.55 8.43 8.08 2ki8A11 GLY 116 HA2 -0.02 0.13 0.51 -0.51 4.01 4.12 2ki8A11 GLY 116 HA3 -0.02 0.01 0.40 -0.51 4.01 3.90 2ki8A11 MET 117 H -0.03 0.54 0.16 -0.55 8.47 8.58 2ki8A11 MET 117 HA -0.04 0.11 0.51 -0.75 4.52 4.35 2ki8A11 MET 117 HB2 -0.04 0.09 0.16 -0.04 2.15 2.31 2ki8A11 MET 117 HB3 -0.04 -0.08 0.09 -0.04 2.03 1.95 2ki8A11 MET 117 HG2 -0.02 -0.02 -0.10 -0.04 2.63 2.45 2ki8A11 MET 117 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.50 2ki8A11 MET 117 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 2ki8A11 PRO 118 HA -0.17 0.17 0.56 -0.51 4.44 4.49 2ki8A11 PRO 118 HB2 -0.04 0.00 0.15 -0.04 2.28 2.35 2ki8A11 PRO 118 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2ki8A11 PRO 118 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 2ki8A11 PRO 118 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2ki8A11 PRO 118 HD2 -0.04 0.05 0.15 -0.04 3.68 3.81 2ki8A11 PRO 118 HD3 -0.03 0.18 0.23 -0.04 3.65 3.98 2ki8A11 GLN 119 H -0.11 0.07 -0.49 -0.55 8.47 7.39 2ki8A11 GLN 119 HA -0.02 0.14 0.75 -0.75 4.36 4.47 2ki8A11 GLN 119 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.14 2ki8A11 GLN 119 HB3 0.02 0.02 -0.06 -0.04 2.02 1.96 2ki8A11 GLN 119 HG2 -0.02 -0.06 -0.07 -0.04 2.40 2.21 2ki8A11 GLN 119 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 2ki8A11 GLN 119 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 2ki8A11 GLN 119 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 2ki8A11 PHE 120 H 0.23 0.17 0.06 -0.55 8.34 8.25 2ki8A11 PHE 120 HA 0.06 0.16 0.51 -0.75 4.62 4.58 2ki8A11 PHE 120 HB2 0.03 -0.01 0.18 -0.04 3.15 3.30 2ki8A11 PHE 120 HB3 0.04 0.01 0.08 -0.04 3.06 3.15 2ki8A11 PHE 120 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.25 2ki8A11 PHE 120 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 2ki8A11 PHE 120 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2ki8A11 LYS 121 H 0.05 0.52 -0.11 -0.55 8.42 8.32 2ki8A11 LYS 121 HA 0.08 0.14 0.88 -0.75 4.32 4.67 2ki8A11 LYS 121 HB2 0.04 -0.05 -0.10 -0.04 1.87 1.72 2ki8A11 LYS 121 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 2ki8A11 LYS 121 HG2 0.03 0.02 -0.26 -0.04 1.46 1.21 2ki8A11 LYS 121 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 2ki8A11 LYS 121 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 2ki8A11 LYS 121 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 2ki8A11 LYS 121 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2ki8A11 LYS 121 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2ki8A11 GLY 122 H 0.07 0.20 0.08 -0.55 8.43 8.23 2ki8A11 GLY 122 HA2 0.02 0.16 0.92 -0.51 4.01 4.59 2ki8A11 GLY 122 HA3 0.05 0.02 -0.11 -0.51 4.01 3.46 2ki8A11 VAL 123 H 0.00 0.51 0.25 -0.55 8.24 8.46 2ki8A11 VAL 123 HA 0.06 0.02 0.66 -0.75 4.13 4.12 2ki8A11 VAL 123 HB 0.02 0.09 0.21 -0.04 2.12 2.40 2ki8A11 VAL 123 HG13 0.21 0.06 -0.01 -0.04 0.97 1.19 2ki8A11 VAL 123 HG23 -0.05 -0.10 0.16 -0.04 0.95 0.92 2ki8A11 LYS 124 H 0.07 0.11 0.26 -0.55 8.42 8.30 2ki8A11 LYS 124 HA 0.04 0.01 0.57 -0.75 4.32 4.20 2ki8A11 LYS 124 HB2 0.04 -0.04 0.22 -0.04 1.87 2.04 2ki8A11 LYS 124 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 2ki8A11 LYS 124 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 2ki8A11 LYS 124 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 2ki8A11 LYS 124 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2ki8A11 LYS 124 HD3 0.05 -0.04 0.17 -0.04 1.68 1.81 2ki8A11 LYS 124 HE2 0.04 -0.03 0.05 -0.04 2.99 3.00 2ki8A11 LYS 124 HE3 0.04 -0.02 0.03 -0.04 2.99 2.99 2ki8A11 GLY 125 H 0.03 0.73 0.48 -0.55 8.43 9.13 2ki8A11 GLY 125 HA2 0.03 0.04 0.69 -0.51 4.01 4.25 2ki8A11 GLY 125 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 2ki8A11 THR 126 H 0.02 0.60 0.42 -0.55 8.28 8.78 2ki8A11 THR 126 HA 0.01 0.19 1.06 -0.75 4.39 4.89 2ki8A11 THR 126 HB 0.00 -0.04 0.05 -0.04 4.32 4.28 2ki8A11 THR 126 HG23 0.00 -0.03 -0.20 -0.04 1.22 0.96 2ki8A11 VAL 127 H -0.00 0.52 0.37 -0.55 8.24 8.59 2ki8A11 VAL 127 HA 0.01 0.30 0.95 -0.75 4.13 4.64 2ki8A11 VAL 127 HB 0.02 -0.00 -0.20 -0.04 2.12 1.90 2ki8A11 VAL 127 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 2ki8A11 VAL 127 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 2ki8A11 GLU 128 H 0.00 0.67 0.31 -0.55 8.60 9.04 2ki8A11 GLU 128 HA -0.01 0.13 0.65 -0.75 4.29 4.30 2ki8A11 GLU 128 HB2 0.06 0.08 -0.03 -0.04 2.09 2.15 2ki8A11 GLU 128 HB3 0.04 0.01 -0.14 -0.04 1.99 1.85 2ki8A11 GLU 128 HG2 0.04 0.04 -0.12 -0.04 2.34 2.25 2ki8A11 GLU 128 HG3 0.05 -0.08 -0.16 -0.04 2.34 2.12 2ki8A11 LYS 129 H -0.02 0.21 0.15 -0.55 8.42 8.21 2ki8A11 LYS 129 HA -0.04 0.14 1.05 -0.75 4.32 4.72 2ki8A11 LYS 129 HB2 -0.12 -0.05 0.03 -0.04 1.87 1.69 2ki8A11 LYS 129 HB3 -0.06 0.05 0.13 -0.04 1.79 1.88 2ki8A11 LYS 129 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.13 2ki8A11 LYS 129 HG3 -0.06 0.25 0.16 -0.04 1.46 1.78 2ki8A11 LYS 129 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.54 2ki8A11 LYS 129 HD3 -0.15 -0.13 -0.04 -0.04 1.68 1.31 2ki8A11 LYS 129 HE2 -0.09 0.17 -0.02 -0.04 2.99 3.01 2ki8A11 LYS 129 HE3 -0.10 0.13 -0.06 -0.04 2.99 2.91 2ki8A11 THR 130 H -0.01 0.54 0.30 -0.55 8.28 8.56 2ki8A11 THR 130 HA 0.05 0.18 0.88 -0.75 4.39 4.75 2ki8A11 THR 130 HB 0.06 0.06 -0.24 -0.04 4.32 4.16 2ki8A11 THR 130 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.02 2ki8A11 ASP 131 H 0.04 0.16 0.13 -0.55 8.40 8.18 2ki8A11 ASP 131 HA 0.02 0.16 0.61 -0.75 4.63 4.67 2ki8A11 ASP 131 HB2 0.03 -0.02 0.05 -0.04 2.71 2.74 2ki8A11 ASP 131 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 2ki8A11 GLU 132 H 0.01 -0.07 -0.36 -0.55 8.60 7.64 2ki8A11 GLU 132 HA 0.00 0.04 0.40 -0.75 4.29 3.98 2ki8A11 GLU 132 HB2 -0.01 -0.02 -0.08 -0.04 2.09 1.94 2ki8A11 GLU 132 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.98 2ki8A11 GLU 132 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 2ki8A11 GLU 132 HG3 0.01 -0.12 -0.02 -0.04 2.34 2.16 2ki8A11 LYS 133 H 0.00 0.05 0.11 -0.55 8.42 8.02 2ki8A11 LYS 133 HA -0.01 0.10 0.37 -0.75 4.32 4.03 2ki8A11 LYS 133 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2ki8A11 LYS 133 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 2ki8A11 LYS 133 HG2 0.02 0.08 -0.49 -0.04 1.46 1.03 2ki8A11 LYS 133 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.38 2ki8A11 LYS 133 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2ki8A11 LYS 133 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 2ki8A11 LYS 133 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.92 2ki8A11 LYS 133 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.77 2ki8A11 VAL 134 H -0.10 0.10 0.08 -0.55 8.24 7.77 2ki8A11 VAL 134 HA -0.11 0.23 0.44 -0.75 4.13 3.94 2ki8A11 VAL 134 HB -0.28 -0.08 0.10 -0.04 2.12 1.82 2ki8A11 VAL 134 HG13 -0.20 0.04 -0.09 -0.04 0.97 0.69 2ki8A11 VAL 134 HG23 -1.18 0.01 -0.18 -0.04 0.95 -0.44 2ki8A11 LEU 135 H 0.04 0.39 0.26 -0.55 8.37 8.52 2ki8A11 LEU 135 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 2ki8A11 LEU 135 HB2 -0.04 0.01 0.23 -0.04 1.64 1.81 2ki8A11 LEU 135 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.47 2ki8A11 LEU 135 HG -0.02 0.03 0.06 -0.04 1.64 1.67 2ki8A11 LEU 135 HD13 -0.06 -0.00 0.05 -0.04 0.93 0.88 2ki8A11 LEU 135 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.65 2ki8A11 SER 136 H 0.11 0.22 0.31 -0.55 8.46 8.56 2ki8A11 SER 136 HA 0.51 0.12 0.36 -0.75 4.49 4.73 2ki8A11 SER 136 HB2 0.09 -0.12 0.11 -0.04 3.95 3.99 2ki8A11 SER 136 HB3 0.14 -0.05 0.11 -0.04 3.93 4.08 2ki8A11 VAL 137 H 0.41 0.18 0.15 -0.55 8.24 8.43 2ki8A11 VAL 137 HA 0.01 0.13 0.23 -0.75 4.13 3.74 2ki8A11 VAL 137 HB 0.11 -0.06 0.10 -0.04 2.12 2.23 2ki8A11 VAL 137 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2ki8A11 VAL 137 HG23 0.52 0.02 0.01 -0.04 0.95 1.46 2ki8A11 LYS 138 H 0.02 0.07 -0.18 -0.55 8.42 7.77 2ki8A11 LYS 138 HA -0.03 0.10 0.49 -0.75 4.32 4.13 2ki8A11 LYS 138 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 2ki8A11 LYS 138 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 2ki8A11 LYS 138 HG2 -0.02 0.00 -0.17 -0.04 1.46 1.23 2ki8A11 LYS 138 HG3 -0.03 0.01 0.01 -0.04 1.46 1.42 2ki8A11 LYS 138 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 2ki8A11 LYS 138 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2ki8A11 LYS 138 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2ki8A11 LYS 138 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 2ki8A11 GLU 139 H 0.00 0.05 -0.19 -0.55 8.60 7.91 2ki8A11 GLU 139 HA -0.02 0.06 0.33 -0.75 4.29 3.90 2ki8A11 GLU 139 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 2ki8A11 GLU 139 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2ki8A11 GLU 139 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 2ki8A11 GLU 139 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.14 2ki8A11 LEU 140 H -0.06 0.70 -0.40 -0.55 8.37 8.06 2ki8A11 LEU 140 HA -0.09 0.05 0.36 -0.75 4.35 3.91 2ki8A11 LEU 140 HB2 -0.26 0.18 -0.17 -0.04 1.64 1.35 2ki8A11 LEU 140 HB3 -0.19 0.07 -0.06 -0.04 1.64 1.43 2ki8A11 LEU 140 HG -0.19 -0.02 -0.01 -0.04 1.64 1.37 2ki8A11 LEU 140 HD13 -0.72 0.02 -0.18 -0.04 0.93 0.00 2ki8A11 LEU 140 HD23 -0.13 0.00 -0.17 -0.04 0.89 0.55 2ki8A11 LEU 141 H -0.06 0.30 -0.29 -0.55 8.37 7.77 2ki8A11 LEU 141 HA -0.05 0.03 0.36 -0.75 4.35 3.94 2ki8A11 LEU 141 HB2 -0.04 0.16 0.17 -0.04 1.64 1.89 2ki8A11 LEU 141 HB3 -0.04 -0.18 0.01 -0.04 1.64 1.40 2ki8A11 LEU 141 HG -0.05 0.37 0.29 -0.04 1.64 2.22 2ki8A11 LEU 141 HD13 -0.04 -0.04 -0.00 -0.04 0.93 0.80 2ki8A11 LEU 141 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.76 2ki8A11 GLU 142 H -0.03 0.47 -0.14 -0.55 8.60 8.35 2ki8A11 GLU 142 HA -0.02 0.12 0.29 -0.75 4.29 3.92 2ki8A11 GLU 142 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 2ki8A11 GLU 142 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2ki8A11 GLU 142 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2ki8A11 GLU 142 HG3 -0.02 0.09 0.00 -0.04 2.34 2.37 2ki8A11 ALA 143 H -0.04 0.33 -0.42 -0.55 8.40 7.73 2ki8A11 ALA 143 HA -0.02 0.02 0.49 -0.75 4.34 4.07 2ki8A11 ALA 143 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2ki8A11 ILE 144 H -0.04 0.48 -0.08 -0.55 8.25 8.06 2ki8A11 ILE 144 HA -0.02 0.14 0.74 -0.75 4.18 4.29 2ki8A11 ILE 144 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 2ki8A11 ILE 144 HG12 -0.05 -0.08 -0.05 -0.04 1.49 1.27 2ki8A11 ILE 144 HG13 -0.04 0.23 0.19 -0.04 1.21 1.54 2ki8A11 ILE 144 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.85 2ki8A11 ILE 144 HD13 -0.03 -0.08 -0.15 -0.04 0.88 0.58 2ki8A11 GLY 145 H -0.03 0.31 -0.33 -0.55 8.43 7.84 2ki8A11 GLY 145 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 2ki8A11 GLY 145 HA3 -0.02 0.13 0.84 -0.51 4.01 4.46 2ki8A11 SER 146 H -0.02 0.26 -0.14 -0.55 8.46 8.02 2ki8A11 SER 146 HA -0.02 0.10 0.23 -0.75 4.49 4.04 2ki8A11 SER 146 HB2 -0.02 0.18 -0.15 -0.04 3.95 3.92 2ki8A11 SER 146 HB3 -0.02 -0.01 -0.09 -0.04 3.93 3.78