============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 13 0.900 4.895 2.128 -0.576 -99.200 -91.000 TYR 28 0.840 -9.952 4.449 -2.816 -99.200 -91.000 TYR 33 0.840 -5.411 -1.351 10.256 -99.200 -91.000 TYR 37 0.840 3.188 -9.919 3.658 -99.200 -91.000 HIS 48 0.900 8.526 -3.163 10.699 -99.200 -91.000 HIS 49 0.900 3.456 -5.004 1.615 -99.200 -91.000 TRP 51 1.040 1.537 3.250 3.488 -99.200 -91.000 TRP6 51 1.020 1.400 3.396 5.844 -99.200 -91.000 HIS 77 0.900 0.692 -4.336 -2.604 -99.200 -91.000 TYR 97 0.840 -3.730 10.745 -2.382 -99.200 -91.000 TYR 101 0.840 4.561 4.308 -10.222 -99.200 -91.000 HIS 113 0.900 2.187 1.204 -6.541 -99.200 -91.000 TRP 115 1.040 -4.519 -0.022 -0.796 -99.200 -91.000 TRP6 115 1.020 -6.071 1.347 -1.924 -99.200 -91.000 HIS 127 0.900 12.491 18.033 -4.066 -99.200 -91.000 HIS 128 0.900 8.936 20.750 1.940 -99.200 -91.000 HIS 129 0.900 15.858 16.405 1.125 -99.200 -91.000 HIS 130 0.900 8.754 12.981 3.664 -99.200 -91.000 HIS 131 0.900 11.006 7.792 5.844 -99.200 -91.000 HIS 132 0.900 15.350 4.310 -1.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ky9A2 MET 1 HA 0.04 -0.07 0.14 -0.75 4.52 3.87 2ky9A2 MET 1 HB2 -0.20 -0.03 -0.15 -0.04 2.15 1.73 2ky9A2 MET 1 HB3 -0.04 0.02 -0.09 -0.04 2.03 1.89 2ky9A2 MET 1 HG2 -0.22 0.00 -0.17 -0.04 2.63 2.20 2ky9A2 MET 1 HG3 -0.07 -0.02 -0.06 -0.04 2.56 2.37 2ky9A2 MET 1 HE3 -0.10 0.02 -0.15 -0.04 2.10 1.83 2ky9A2 LYS 2 H 0.05 0.06 0.05 -0.55 8.42 8.03 2ky9A2 LYS 2 HA 0.08 0.18 0.75 -0.75 4.32 4.58 2ky9A2 LYS 2 HB2 0.03 0.02 -0.04 -0.04 1.87 1.85 2ky9A2 LYS 2 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 2ky9A2 LYS 2 HG2 0.02 0.16 0.03 -0.04 1.46 1.64 2ky9A2 LYS 2 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 2ky9A2 LYS 2 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2ky9A2 LYS 2 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 2ky9A2 LYS 2 HE2 0.01 0.06 0.02 -0.04 2.99 3.03 2ky9A2 LYS 2 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2ky9A2 VAL 3 H 0.04 0.13 0.06 -0.55 8.24 7.92 2ky9A2 VAL 3 HA 0.07 0.10 0.44 -0.75 4.13 3.99 2ky9A2 VAL 3 HB 0.01 -0.02 0.09 -0.04 2.12 2.17 2ky9A2 VAL 3 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 2ky9A2 VAL 3 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 2ky9A2 GLY 4 H 0.05 0.63 0.31 -0.55 8.43 8.86 2ky9A2 GLY 4 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 2ky9A2 GLY 4 HA3 0.02 0.13 0.73 -0.51 4.01 4.38 2ky9A2 SER 5 H 0.03 0.37 -0.04 -0.55 8.46 8.27 2ky9A2 SER 5 HA 0.01 0.10 0.66 -0.75 4.49 4.51 2ky9A2 SER 5 HB2 0.01 0.07 0.10 -0.04 3.95 4.10 2ky9A2 SER 5 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 2ky9A2 GLN 6 H 0.00 0.14 0.22 -0.55 8.47 8.29 2ky9A2 GLN 6 HA 0.00 0.28 1.06 -0.75 4.36 4.95 2ky9A2 GLN 6 HB2 0.00 -0.07 0.15 -0.04 2.15 2.19 2ky9A2 GLN 6 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 2ky9A2 GLN 6 HG2 0.02 0.05 -0.05 -0.04 2.40 2.37 2ky9A2 GLN 6 HG3 0.01 0.01 -0.11 -0.04 2.39 2.26 2ky9A2 GLN 6 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2ky9A2 GLN 6 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2ky9A2 VAL 7 H -0.01 0.77 0.32 -0.55 8.24 8.77 2ky9A2 VAL 7 HA -0.02 -0.05 0.84 -0.75 4.13 4.14 2ky9A2 VAL 7 HB -0.07 0.27 -0.15 -0.04 2.12 2.13 2ky9A2 VAL 7 HG13 -0.08 -0.05 -0.35 -0.04 0.97 0.44 2ky9A2 VAL 7 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.58 2ky9A2 ILE 8 H -0.02 0.45 0.07 -0.55 8.25 8.20 2ky9A2 ILE 8 HA -0.04 0.21 0.89 -0.75 4.18 4.48 2ky9A2 ILE 8 HB 0.01 0.10 0.02 -0.04 1.89 1.99 2ky9A2 ILE 8 HG12 -0.01 -0.13 -0.10 -0.04 1.49 1.22 2ky9A2 ILE 8 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 2ky9A2 ILE 8 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 2ky9A2 ILE 8 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 2ky9A2 ILE 9 H -0.10 0.54 0.15 -0.55 8.25 8.29 2ky9A2 ILE 9 HA -0.10 -0.01 0.56 -0.75 4.18 3.86 2ky9A2 ILE 9 HB -0.22 0.06 0.18 -0.04 1.89 1.87 2ky9A2 ILE 9 HG12 -0.21 -0.07 -0.11 -0.04 1.49 1.06 2ky9A2 ILE 9 HG13 -0.21 0.20 0.05 -0.04 1.21 1.20 2ky9A2 ILE 9 HG23 -0.21 -0.03 -0.22 -0.04 0.93 0.43 2ky9A2 ILE 9 HD13 -0.74 -0.02 -0.08 -0.04 0.88 0.00 2ky9A2 ASN 10 H -0.08 0.30 0.26 -0.55 8.53 8.46 2ky9A2 ASN 10 HA -0.09 0.09 0.63 -0.75 4.76 4.63 2ky9A2 ASN 10 HB2 -0.09 0.01 -0.10 -0.04 2.88 2.66 2ky9A2 ASN 10 HB3 -0.11 0.05 -0.06 -0.04 2.79 2.63 2ky9A2 ASN 10 HD21 -0.50 0.10 -0.03 -0.04 7.03 6.56 2ky9A2 ASN 10 HD22 -0.71 -0.13 0.18 -0.04 7.74 7.04 2ky9A2 THR 11 H -0.07 0.40 0.17 -0.55 8.28 8.22 2ky9A2 THR 11 HA -0.03 0.04 0.61 -0.75 4.39 4.26 2ky9A2 THR 11 HB 0.08 -0.07 0.16 -0.04 4.32 4.44 2ky9A2 THR 11 HG23 0.09 -0.00 -0.14 -0.04 1.22 1.12 2ky9A2 SER 12 H 0.02 0.43 0.08 -0.55 8.46 8.44 2ky9A2 SER 12 HA -0.20 0.09 0.83 -0.75 4.49 4.46 2ky9A2 SER 12 HB2 -0.11 0.03 -0.03 -0.04 3.95 3.80 2ky9A2 SER 12 HB3 -0.09 -0.01 -0.02 -0.04 3.93 3.77 2ky9A2 HIS 13 H -0.17 0.12 0.14 -0.55 8.41 7.95 2ky9A2 HIS 13 HA 0.02 0.20 0.66 -0.75 4.63 4.76 2ky9A2 HIS 13 HB2 0.11 -0.06 0.03 -0.04 3.26 3.31 2ky9A2 HIS 13 HB3 0.01 0.06 0.15 -0.04 3.20 3.38 2ky9A2 HIS 13 HD2 0.02 0.05 -0.34 -0.04 6.97 6.65 2ky9A2 HIS 13 HE1 0.50 0.09 0.05 -0.04 7.75 8.35 2ky9A2 MET 14 H 0.04 0.02 -0.01 -0.55 8.47 7.97 2ky9A2 MET 14 HA 0.09 0.25 0.76 -0.75 4.52 4.86 2ky9A2 MET 14 HB2 0.03 -0.06 0.01 -0.04 2.15 2.09 2ky9A2 MET 14 HB3 0.06 -0.09 0.07 -0.04 2.03 2.03 2ky9A2 MET 14 HG2 0.13 -0.02 -0.27 -0.04 2.63 2.43 2ky9A2 MET 14 HG3 0.08 0.02 -0.04 -0.04 2.56 2.58 2ky9A2 MET 14 HE3 0.15 0.01 -0.02 -0.04 2.10 2.19 2ky9A2 LYS 15 H 0.06 0.21 0.13 -0.55 8.42 8.27 2ky9A2 LYS 15 HA 0.09 0.18 0.42 -0.75 4.32 4.26 2ky9A2 LYS 15 HB2 0.06 0.08 0.05 -0.04 1.87 2.02 2ky9A2 LYS 15 HB3 0.08 0.08 0.10 -0.04 1.79 2.01 2ky9A2 LYS 15 HG2 0.05 -0.04 0.14 -0.04 1.46 1.57 2ky9A2 LYS 15 HG3 0.04 -0.07 0.00 -0.04 1.46 1.39 2ky9A2 LYS 15 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 2ky9A2 LYS 15 HD3 0.04 0.05 0.03 -0.04 1.68 1.75 2ky9A2 LYS 15 HE2 0.02 0.06 -0.01 -0.04 2.99 3.03 2ky9A2 LYS 15 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 2ky9A2 GLY 16 H 0.04 0.09 -0.07 -0.55 8.43 7.93 2ky9A2 GLY 16 HA2 0.02 0.11 0.49 -0.51 4.01 4.12 2ky9A2 GLY 16 HA3 0.04 -0.05 0.30 -0.51 4.01 3.79 2ky9A2 MET 17 H -0.02 0.18 -0.66 -0.55 8.47 7.42 2ky9A2 MET 17 HA -0.24 0.06 0.23 -0.75 4.52 3.82 2ky9A2 MET 17 HB2 -0.11 -0.09 -0.01 -0.04 2.15 1.90 2ky9A2 MET 17 HB3 -0.14 0.15 0.05 -0.04 2.03 2.05 2ky9A2 MET 17 HG2 -0.40 0.09 -0.16 -0.04 2.63 2.12 2ky9A2 MET 17 HG3 -0.79 0.00 -0.05 -0.04 2.56 1.68 2ky9A2 MET 17 HE3 -0.14 0.03 -0.03 -0.04 2.10 1.91 2ky9A2 LYS 18 H -0.11 0.13 -0.23 -0.55 8.42 7.66 2ky9A2 LYS 18 HA -0.15 0.10 0.17 -0.75 4.32 3.68 2ky9A2 LYS 18 HB2 -0.22 -0.06 0.06 -0.04 1.87 1.61 2ky9A2 LYS 18 HB3 -0.15 0.04 0.11 -0.04 1.79 1.75 2ky9A2 LYS 18 HG2 -0.13 0.03 -0.09 -0.04 1.46 1.23 2ky9A2 LYS 18 HG3 -0.17 0.22 0.04 -0.04 1.46 1.51 2ky9A2 LYS 18 HD2 -0.61 -0.15 0.08 -0.04 1.69 0.97 2ky9A2 LYS 18 HD3 -0.28 -0.01 0.03 -0.04 1.68 1.38 2ky9A2 LYS 18 HE2 -0.16 -0.07 0.07 -0.04 2.99 2.79 2ky9A2 LYS 18 HE3 -0.11 0.00 0.05 -0.04 2.99 2.89 2ky9A2 GLY 19 H -0.11 0.59 0.31 -0.55 8.43 8.67 2ky9A2 GLY 19 HA2 -0.04 0.05 0.38 -0.51 4.01 3.88 2ky9A2 GLY 19 HA3 -0.05 0.07 0.52 -0.51 4.01 4.04 2ky9A2 ALA 20 H -0.12 0.27 -0.36 -0.55 8.40 7.65 2ky9A2 ALA 20 HA -0.02 0.08 0.48 -0.75 4.34 4.13 2ky9A2 ALA 20 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 2ky9A2 GLU 21 H 0.01 0.13 0.19 -0.55 8.60 8.39 2ky9A2 GLU 21 HA -0.02 0.26 0.87 -0.75 4.29 4.64 2ky9A2 GLU 21 HB2 -0.00 0.03 0.13 -0.04 2.09 2.20 2ky9A2 GLU 21 HB3 0.02 -0.07 0.24 -0.04 1.99 2.13 2ky9A2 GLU 21 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 2ky9A2 GLU 21 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.27 2ky9A2 ALA 22 H -0.03 0.48 0.32 -0.55 8.40 8.62 2ky9A2 ALA 22 HA 0.14 0.22 0.65 -0.75 4.34 4.60 2ky9A2 ALA 22 HB3 -0.01 -0.04 -0.08 -0.04 1.41 1.24 2ky9A2 THR 23 H 0.09 0.34 0.34 -0.55 8.28 8.50 2ky9A2 THR 23 HA 0.03 0.27 0.85 -0.75 4.39 4.78 2ky9A2 THR 23 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 2ky9A2 THR 23 HG23 0.03 0.02 -0.23 -0.04 1.22 1.00 2ky9A2 VAL 24 H 0.04 0.71 0.21 -0.55 8.24 8.64 2ky9A2 VAL 24 HA 0.12 0.05 0.44 -0.75 4.13 3.99 2ky9A2 VAL 24 HB 0.08 0.02 0.24 -0.04 2.12 2.42 2ky9A2 VAL 24 HG13 0.28 0.00 -0.39 -0.04 0.97 0.82 2ky9A2 VAL 24 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.79 2ky9A2 THR 25 H 0.12 0.46 0.52 -0.55 8.28 8.83 2ky9A2 THR 25 HA 0.06 0.11 0.78 -0.75 4.39 4.59 2ky9A2 THR 25 HB 0.06 -0.01 0.06 -0.04 4.32 4.40 2ky9A2 THR 25 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.17 2ky9A2 GLY 26 H 0.18 0.44 0.21 -0.55 8.43 8.72 2ky9A2 GLY 26 HA2 0.01 0.10 0.54 -0.51 4.01 4.15 2ky9A2 GLY 26 HA3 0.21 0.03 0.28 -0.51 4.01 4.02 2ky9A2 ALA 27 H -0.19 0.21 0.05 -0.55 8.40 7.93 2ky9A2 ALA 27 HA -0.17 0.16 0.84 -0.75 4.34 4.41 2ky9A2 ALA 27 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.33 2ky9A2 TYR 28 H 0.00 0.65 0.22 -0.55 8.29 8.61 2ky9A2 TYR 28 HA -0.10 0.13 0.80 -0.75 4.56 4.63 2ky9A2 TYR 28 HB2 -0.23 0.05 0.10 -0.04 3.06 2.94 2ky9A2 TYR 28 HB3 -0.19 -0.03 -0.04 -0.04 2.98 2.67 2ky9A2 TYR 28 HD2 0.08 0.06 -0.13 -0.04 7.15 7.13 2ky9A2 TYR 28 HE2 0.20 0.01 -0.11 -0.04 6.85 6.91 2ky9A2 ASP 29 H -0.05 0.21 0.08 -0.55 8.40 8.10 2ky9A2 ASP 29 HA -0.12 0.13 0.91 -0.75 4.63 4.79 2ky9A2 ASP 29 HB2 -0.07 0.03 0.07 -0.04 2.71 2.70 2ky9A2 ASP 29 HB3 -0.08 0.03 0.01 -0.04 2.70 2.61 2ky9A2 THR 30 H -0.15 0.31 0.04 -0.55 8.28 7.92 2ky9A2 THR 30 HA -0.10 0.19 0.75 -0.75 4.39 4.48 2ky9A2 THR 30 HB -0.10 0.04 -0.13 -0.04 4.32 4.09 2ky9A2 THR 30 HG23 -0.31 0.00 -0.16 -0.04 1.22 0.71 2ky9A2 THR 31 H -0.12 0.10 0.19 -0.55 8.28 7.89 2ky9A2 THR 31 HA -0.22 0.19 0.97 -0.75 4.39 4.57 2ky9A2 THR 31 HB -0.11 -0.10 0.16 -0.04 4.32 4.23 2ky9A2 THR 31 HG23 -0.51 0.02 -0.14 -0.04 1.22 0.55 2ky9A2 ALA 32 H -0.30 0.64 0.44 -0.55 8.40 8.63 2ky9A2 ALA 32 HA -0.10 0.10 1.07 -0.75 4.34 4.66 2ky9A2 ALA 32 HB3 -0.23 -0.00 0.01 -0.04 1.41 1.14 2ky9A2 TYR 33 H 0.29 0.52 0.22 -0.55 8.29 8.77 2ky9A2 TYR 33 HA 0.19 0.18 0.86 -0.75 4.56 5.03 2ky9A2 TYR 33 HB2 0.10 -0.09 -0.12 -0.04 3.06 2.91 2ky9A2 TYR 33 HB3 0.09 0.08 -0.07 -0.04 2.98 3.04 2ky9A2 TYR 33 HD2 0.04 0.07 -0.18 -0.04 7.15 7.04 2ky9A2 TYR 33 HE2 0.00 0.14 -0.02 -0.04 6.85 6.93 2ky9A2 VAL 34 H 0.26 0.54 0.18 -0.55 8.24 8.66 2ky9A2 VAL 34 HA -0.02 0.30 0.79 -0.75 4.13 4.45 2ky9A2 VAL 34 HB 0.11 -0.09 0.15 -0.04 2.12 2.24 2ky9A2 VAL 34 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 2ky9A2 VAL 34 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.73 2ky9A2 VAL 35 H 0.11 0.42 0.09 -0.55 8.24 8.30 2ky9A2 VAL 35 HA 0.08 0.23 0.98 -0.75 4.13 4.67 2ky9A2 VAL 35 HB 0.11 -0.01 -0.11 -0.04 2.12 2.08 2ky9A2 VAL 35 HG13 0.07 -0.01 -0.32 -0.04 0.97 0.67 2ky9A2 VAL 35 HG23 0.20 0.02 -0.12 -0.04 0.95 1.01 2ky9A2 SER 36 H 0.05 0.61 0.35 -0.55 8.46 8.92 2ky9A2 SER 36 HA -0.09 0.20 1.03 -0.75 4.49 4.88 2ky9A2 SER 36 HB2 -0.12 0.07 0.05 -0.04 3.95 3.91 2ky9A2 SER 36 HB3 -0.18 -0.11 0.08 -0.04 3.93 3.69 2ky9A2 TYR 37 H -0.25 0.76 0.30 -0.55 8.29 8.55 2ky9A2 TYR 37 HA -0.05 0.19 0.79 -0.75 4.56 4.74 2ky9A2 TYR 37 HB2 -0.06 0.16 -0.09 -0.04 3.06 3.03 2ky9A2 TYR 37 HB3 -0.06 -0.12 -0.23 -0.04 2.98 2.53 2ky9A2 TYR 37 HD2 -0.08 -0.02 -0.44 -0.04 7.15 6.57 2ky9A2 TYR 37 HE2 -0.25 -0.04 -0.13 -0.04 6.85 6.38 2ky9A2 THR 38 H 0.10 0.31 0.16 -0.55 8.28 8.30 2ky9A2 THR 38 HA -0.06 0.08 0.94 -0.75 4.39 4.59 2ky9A2 THR 38 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 2ky9A2 THR 38 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 2ky9A2 PRO 39 HA 0.15 0.26 0.48 -0.51 4.44 4.81 2ky9A2 PRO 39 HB2 0.05 0.07 0.02 -0.04 2.28 2.38 2ky9A2 PRO 39 HB3 0.15 -0.05 -0.10 -0.04 2.02 1.98 2ky9A2 PRO 39 HG2 0.01 -0.07 0.03 -0.04 2.03 1.96 2ky9A2 PRO 39 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2ky9A2 PRO 39 HD2 -0.06 0.17 0.25 -0.04 3.68 4.00 2ky9A2 PRO 39 HD3 -0.14 0.07 0.11 -0.04 3.65 3.65 2ky9A2 THR 40 H 0.03 0.52 0.33 -0.55 8.28 8.61 2ky9A2 THR 40 HA 0.01 0.10 0.28 -0.75 4.39 4.04 2ky9A2 THR 40 HB 0.00 0.02 0.15 -0.04 4.32 4.44 2ky9A2 THR 40 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 2ky9A2 ASN 41 H 0.02 0.12 -0.55 -0.55 8.53 7.58 2ky9A2 ASN 41 HA 0.01 0.08 0.52 -0.75 4.76 4.61 2ky9A2 ASN 41 HB2 0.02 0.08 0.00 -0.04 2.88 2.94 2ky9A2 ASN 41 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.69 2ky9A2 ASN 41 HD21 0.01 -0.05 -0.22 -0.04 7.03 6.73 2ky9A2 ASN 41 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 2ky9A2 GLY 42 H 0.01 0.49 -0.12 -0.55 8.43 8.27 2ky9A2 GLY 42 HA2 0.00 0.04 0.20 -0.51 4.01 3.73 2ky9A2 GLY 42 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 2ky9A2 GLY 43 H 0.00 0.00 -0.20 -0.55 8.43 7.69 2ky9A2 GLY 43 HA2 -0.00 0.19 0.65 -0.51 4.01 4.34 2ky9A2 GLY 43 HA3 -0.00 -0.08 0.31 -0.51 4.01 3.73 2ky9A2 GLN 44 H -0.01 0.07 0.10 -0.55 8.47 8.09 2ky9A2 GLN 44 HA -0.03 0.06 0.42 -0.75 4.36 4.06 2ky9A2 GLN 44 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 2ky9A2 GLN 44 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 2ky9A2 GLN 44 HG2 -0.05 0.19 -0.26 -0.04 2.40 2.24 2ky9A2 GLN 44 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.35 2ky9A2 GLN 44 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2ky9A2 GLN 44 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2ky9A2 ARG 45 H -0.05 0.13 0.19 -0.55 8.46 8.19 2ky9A2 ARG 45 HA -0.10 0.03 0.71 -0.75 4.34 4.22 2ky9A2 ARG 45 HB2 -0.05 0.03 0.09 -0.04 1.90 1.92 2ky9A2 ARG 45 HB3 -0.07 -0.04 0.12 -0.04 1.80 1.77 2ky9A2 ARG 45 HG2 -0.13 -0.04 -0.45 -0.04 1.67 1.00 2ky9A2 ARG 45 HG3 -0.10 0.04 -0.44 -0.04 1.67 1.13 2ky9A2 ARG 45 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 2ky9A2 ARG 45 HD3 -0.07 -0.03 -0.18 -0.04 3.22 2.90 2ky9A2 VAL 46 H -0.33 0.30 0.38 -0.55 8.24 8.04 2ky9A2 VAL 46 HA -0.18 0.07 0.69 -0.75 4.13 3.96 2ky9A2 VAL 46 HB -1.18 -0.02 0.18 -0.04 2.12 1.06 2ky9A2 VAL 46 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 2ky9A2 VAL 46 HG23 -0.14 0.01 0.03 -0.04 0.95 0.81 2ky9A2 ASP 47 H -0.14 0.22 0.20 -0.55 8.40 8.14 2ky9A2 ASP 47 HA -0.24 0.03 0.88 -0.75 4.63 4.54 2ky9A2 ASP 47 HB2 -0.51 -0.01 0.05 -0.04 2.71 2.19 2ky9A2 ASP 47 HB3 -0.19 0.04 -0.01 -0.04 2.70 2.49 2ky9A2 HIS 48 H -0.31 0.11 0.11 -0.55 8.41 7.78 2ky9A2 HIS 48 HA -0.06 -0.03 0.20 -0.75 4.63 3.99 2ky9A2 HIS 48 HB2 -0.08 0.13 -0.17 -0.04 3.26 3.10 2ky9A2 HIS 48 HB3 -0.11 -0.01 0.10 -0.04 3.20 3.14 2ky9A2 HIS 48 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.84 2ky9A2 HIS 48 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 2ky9A2 HIS 49 H 0.06 0.42 -0.12 -0.55 8.41 8.23 2ky9A2 HIS 49 HA -0.09 0.06 0.32 -0.75 4.63 4.17 2ky9A2 HIS 49 HB2 0.02 0.04 -0.07 -0.04 3.26 3.21 2ky9A2 HIS 49 HB3 0.16 -0.08 0.02 -0.04 3.20 3.25 2ky9A2 HIS 49 HD2 0.12 -0.09 -0.44 -0.04 6.97 6.52 2ky9A2 HIS 49 HE1 0.30 -0.03 -0.07 -0.04 7.75 7.91 2ky9A2 LYS 50 H -0.70 0.20 0.21 -0.55 8.42 7.58 2ky9A2 LYS 50 HA -0.70 0.09 0.90 -0.75 4.32 3.85 2ky9A2 LYS 50 HB2 -0.97 -0.01 0.11 -0.04 1.87 0.96 2ky9A2 LYS 50 HB3 -1.98 -0.05 0.00 -0.04 1.79 -0.27 2ky9A2 LYS 50 HG2 -1.40 -0.02 -0.14 -0.04 1.46 -0.14 2ky9A2 LYS 50 HG3 -0.59 0.33 -0.16 -0.04 1.46 1.00 2ky9A2 LYS 50 HD2 -0.40 -0.01 -0.03 -0.04 1.69 1.21 2ky9A2 LYS 50 HD3 -0.72 -0.07 -0.07 -0.04 1.68 0.78 2ky9A2 LYS 50 HE2 -0.27 0.11 -0.00 -0.04 2.99 2.79 2ky9A2 LYS 50 HE3 -0.22 -0.03 -0.04 -0.04 2.99 2.65 2ky9A2 TRP 51 H 0.31 0.39 0.26 -0.55 7.97 8.39 2ky9A2 TRP 51 HA 0.08 0.15 0.44 -0.75 4.62 4.54 2ky9A2 TRP 51 HB2 0.28 0.02 -0.19 -0.04 3.23 3.30 2ky9A2 TRP 51 HB3 0.12 0.05 -0.05 -0.04 3.23 3.32 2ky9A2 TRP 51 HD1 0.35 0.10 -0.13 -0.04 7.22 7.50 2ky9A2 TRP 51 HE1 0.18 -0.02 -0.11 -0.04 10.20 10.21 2ky9A2 TRP 51 HE3 0.03 0.07 -0.16 -0.04 7.59 7.49 2ky9A2 TRP 51 HZ2 0.02 0.00 -0.11 -0.04 7.44 7.31 2ky9A2 TRP 51 HZ3 -0.01 0.03 -0.39 -0.04 7.13 6.71 2ky9A2 TRP 51 HH2 -0.00 0.02 -0.15 -0.04 7.19 7.01 2ky9A2 VAL 52 H 0.44 0.41 0.22 -0.55 8.24 8.76 2ky9A2 VAL 52 HA 0.48 0.14 0.61 -0.75 4.13 4.60 2ky9A2 VAL 52 HB 0.17 -0.04 0.05 -0.04 2.12 2.26 2ky9A2 VAL 52 HG13 0.21 0.01 -0.19 -0.04 0.97 0.96 2ky9A2 VAL 52 HG23 0.24 0.04 -0.13 -0.04 0.95 1.06 2ky9A2 ILE 53 H 0.05 0.14 0.14 -0.55 8.25 8.03 2ky9A2 ILE 53 HA -0.04 0.28 1.08 -0.75 4.18 4.76 2ky9A2 ILE 53 HB -0.36 0.04 0.12 -0.04 1.89 1.65 2ky9A2 ILE 53 HG12 -0.46 0.02 -0.02 -0.04 1.49 0.99 2ky9A2 ILE 53 HG13 -0.20 -0.34 -0.19 -0.04 1.21 0.44 2ky9A2 ILE 53 HG23 -0.98 0.02 -0.25 -0.04 0.93 -0.32 2ky9A2 ILE 53 HD13 -0.86 0.05 -0.11 -0.04 0.88 -0.09 2ky9A2 GLN 54 H 0.02 0.72 0.30 -0.55 8.47 8.96 2ky9A2 GLN 54 HA 0.20 0.07 0.45 -0.75 4.36 4.33 2ky9A2 GLN 54 HB2 0.12 0.05 0.20 -0.04 2.15 2.48 2ky9A2 GLN 54 HB3 -0.01 -0.08 0.21 -0.04 2.02 2.10 2ky9A2 GLN 54 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 2ky9A2 GLN 54 HG3 0.03 0.00 -0.19 -0.04 2.39 2.19 2ky9A2 GLN 54 HE21 0.02 -0.16 -0.17 -0.04 6.97 6.63 2ky9A2 GLN 54 HE22 0.03 0.53 -0.06 -0.04 7.69 8.15 2ky9A2 GLU 55 H -0.07 0.08 -0.15 -0.55 8.60 7.91 2ky9A2 GLU 55 HA -0.00 0.16 0.27 -0.75 4.29 3.96 2ky9A2 GLU 55 HB2 -0.08 -0.04 -0.01 -0.04 2.09 1.92 2ky9A2 GLU 55 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 2ky9A2 GLU 55 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 2ky9A2 GLU 55 HG3 -0.03 -0.11 -0.01 -0.04 2.34 2.14 2ky9A2 GLU 56 H -0.01 0.11 -0.50 -0.55 8.60 7.65 2ky9A2 GLU 56 HA 0.08 0.18 0.68 -0.75 4.29 4.46 2ky9A2 GLU 56 HB2 0.23 0.01 0.04 -0.04 2.09 2.32 2ky9A2 GLU 56 HB3 0.09 0.01 0.17 -0.04 1.99 2.22 2ky9A2 GLU 56 HG2 0.13 0.04 0.03 -0.04 2.34 2.50 2ky9A2 GLU 56 HG3 0.31 0.03 0.02 -0.04 2.34 2.66 2ky9A2 ILE 57 H 0.01 0.29 -0.07 -0.55 8.25 7.93 2ky9A2 ILE 57 HA -0.03 -0.01 0.51 -0.75 4.18 3.89 2ky9A2 ILE 57 HB -0.07 0.14 0.17 -0.04 1.89 2.09 2ky9A2 ILE 57 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 2ky9A2 ILE 57 HG13 0.02 0.15 0.02 -0.04 1.21 1.35 2ky9A2 ILE 57 HG23 -0.10 -0.04 -0.10 -0.04 0.93 0.64 2ky9A2 ILE 57 HD13 -0.16 -0.01 -0.18 -0.04 0.88 0.49 2ky9A2 LYS 58 H -0.04 0.46 0.35 -0.55 8.42 8.63 2ky9A2 LYS 58 HA -0.02 0.13 0.36 -0.75 4.32 4.04 2ky9A2 LYS 58 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2ky9A2 LYS 58 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.80 2ky9A2 LYS 58 HG2 -0.02 0.00 -0.07 -0.04 1.46 1.34 2ky9A2 LYS 58 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 2ky9A2 LYS 58 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2ky9A2 LYS 58 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2ky9A2 LYS 58 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 2ky9A2 LYS 58 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2ky9A2 ASP 59 H -0.05 0.05 -0.02 -0.55 8.40 7.82 2ky9A2 ASP 59 HA -0.03 0.15 0.42 -0.75 4.63 4.41 2ky9A2 ASP 59 HB2 -0.05 -0.07 0.13 -0.04 2.71 2.68 2ky9A2 ASP 59 HB3 -0.07 -0.05 -0.00 -0.04 2.70 2.54 2ky9A2 ALA 60 H -0.04 0.20 -0.64 -0.55 8.40 7.37 2ky9A2 ALA 60 HA -0.06 -0.02 0.22 -0.75 4.34 3.72 2ky9A2 ALA 60 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2ky9A2 GLY 61 H -0.01 0.17 -0.10 -0.55 8.43 7.94 2ky9A2 GLY 61 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2ky9A2 GLY 61 HA3 -0.01 0.15 0.24 -0.51 4.01 3.87 2ky9A2 ASP 62 H -0.00 0.04 -0.31 -0.55 8.40 7.58 2ky9A2 ASP 62 HA 0.01 -0.04 0.22 -0.75 4.63 4.06 2ky9A2 ASP 62 HB2 0.00 -0.06 -0.09 -0.04 2.71 2.52 2ky9A2 ASP 62 HB3 0.00 0.23 0.15 -0.04 2.70 3.04 2ky9A2 LYS 63 H 0.00 0.33 -0.53 -0.55 8.42 7.67 2ky9A2 LYS 63 HA 0.02 0.08 0.61 -0.75 4.32 4.27 2ky9A2 LYS 63 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.78 2ky9A2 LYS 63 HB3 0.00 0.04 -0.02 -0.04 1.79 1.78 2ky9A2 LYS 63 HG2 -0.01 0.31 0.05 -0.04 1.46 1.76 2ky9A2 LYS 63 HG3 -0.01 -0.12 -0.35 -0.04 1.46 0.94 2ky9A2 LYS 63 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2ky9A2 LYS 63 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2ky9A2 LYS 63 HE2 -0.03 -0.11 -0.12 -0.04 2.99 2.69 2ky9A2 LYS 63 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2ky9A2 THR 64 H 0.03 0.15 0.09 -0.55 8.28 8.00 2ky9A2 THR 64 HA 0.16 0.04 0.66 -0.75 4.39 4.50 2ky9A2 THR 64 HB 0.05 0.01 0.11 -0.04 4.32 4.45 2ky9A2 THR 64 HG23 0.10 0.00 -0.16 -0.04 1.22 1.12 2ky9A2 LEU 65 H 0.17 0.11 0.08 -0.55 8.37 8.18 2ky9A2 LEU 65 HA -0.02 0.05 0.28 -0.75 4.35 3.90 2ky9A2 LEU 65 HB2 -0.68 -0.07 0.06 -0.04 1.64 0.91 2ky9A2 LEU 65 HB3 -0.21 0.02 -0.06 -0.04 1.64 1.35 2ky9A2 LEU 65 HG -0.17 0.13 0.01 -0.04 1.64 1.57 2ky9A2 LEU 65 HD13 -0.45 -0.04 -0.10 -0.04 0.93 0.30 2ky9A2 LEU 65 HD23 -0.09 0.02 -0.20 -0.04 0.89 0.58 2ky9A2 GLN 66 H 0.02 0.10 0.14 -0.55 8.47 8.18 2ky9A2 GLN 66 HA 0.08 0.12 0.49 -0.75 4.36 4.30 2ky9A2 GLN 66 HB2 0.02 -0.03 0.00 -0.04 2.15 2.10 2ky9A2 GLN 66 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 2ky9A2 GLN 66 HG2 0.03 0.09 0.05 -0.04 2.40 2.53 2ky9A2 GLN 66 HG3 0.03 -0.01 0.00 -0.04 2.39 2.37 2ky9A2 GLN 66 HE21 0.08 0.09 -0.70 -0.04 6.97 6.39 2ky9A2 GLN 66 HE22 0.06 -0.08 -0.21 -0.04 7.69 7.42 2ky9A2 PRO 67 HA 0.05 0.29 0.36 -0.51 4.44 4.64 2ky9A2 PRO 67 HB2 0.04 -0.03 0.14 -0.04 2.28 2.38 2ky9A2 PRO 67 HB3 0.05 0.19 0.09 -0.04 2.02 2.30 2ky9A2 PRO 67 HG2 0.05 0.01 0.11 -0.04 2.03 2.15 2ky9A2 PRO 67 HG3 0.07 0.04 0.01 -0.04 2.03 2.11 2ky9A2 PRO 67 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2ky9A2 PRO 67 HD3 0.08 0.08 0.11 -0.04 3.65 3.87 2ky9A2 GLY 68 H 0.02 0.49 0.29 -0.55 8.43 8.68 2ky9A2 GLY 68 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2ky9A2 GLY 68 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 2ky9A2 ASP 69 H 0.00 0.54 0.06 -0.55 8.40 8.44 2ky9A2 ASP 69 HA -0.02 0.08 0.66 -0.75 4.63 4.59 2ky9A2 ASP 69 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 2ky9A2 ASP 69 HB3 -0.06 -0.04 -0.11 -0.04 2.70 2.46 2ky9A2 GLN 70 H -0.02 0.20 0.18 -0.55 8.47 8.29 2ky9A2 GLN 70 HA -0.02 0.14 1.08 -0.75 4.36 4.80 2ky9A2 GLN 70 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2ky9A2 GLN 70 HB3 -0.02 -0.03 0.17 -0.04 2.02 2.10 2ky9A2 GLN 70 HG2 -0.02 -0.02 -0.09 -0.04 2.40 2.24 2ky9A2 GLN 70 HG3 -0.01 0.15 0.01 -0.04 2.39 2.50 2ky9A2 GLN 70 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.85 2ky9A2 GLN 70 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 2ky9A2 VAL 71 H -0.04 0.56 0.23 -0.55 8.24 8.45 2ky9A2 VAL 71 HA -0.05 0.17 0.67 -0.75 4.13 4.16 2ky9A2 VAL 71 HB -0.08 -0.12 0.01 -0.04 2.12 1.89 2ky9A2 VAL 71 HG13 -0.10 0.03 -0.34 -0.04 0.97 0.51 2ky9A2 VAL 71 HG23 -0.08 -0.00 -0.28 -0.04 0.95 0.54 2ky9A2 ILE 72 H -0.05 0.06 0.18 -0.55 8.25 7.89 2ky9A2 ILE 72 HA -0.07 0.35 0.95 -0.75 4.18 4.65 2ky9A2 ILE 72 HB -0.04 -0.10 0.08 -0.04 1.89 1.78 2ky9A2 ILE 72 HG12 -0.04 -0.08 -0.18 -0.04 1.49 1.15 2ky9A2 ILE 72 HG13 -0.03 0.03 -0.06 -0.04 1.21 1.10 2ky9A2 ILE 72 HG23 -0.06 0.07 -0.13 -0.04 0.93 0.77 2ky9A2 ILE 72 HD13 -0.04 0.06 -0.16 -0.04 0.88 0.71 2ky9A2 LEU 73 H -0.13 0.46 0.20 -0.55 8.37 8.35 2ky9A2 LEU 73 HA -0.08 0.00 0.72 -0.75 4.35 4.24 2ky9A2 LEU 73 HB2 -0.26 0.24 0.14 -0.04 1.64 1.72 2ky9A2 LEU 73 HB3 -0.19 -0.05 0.02 -0.04 1.64 1.39 2ky9A2 LEU 73 HG -0.21 0.02 -0.11 -0.04 1.64 1.29 2ky9A2 LEU 73 HD13 -0.54 0.01 -0.13 -0.04 0.93 0.24 2ky9A2 LEU 73 HD23 -0.07 -0.02 -0.17 -0.04 0.89 0.59 2ky9A2 GLU 74 H -0.04 0.25 0.22 -0.55 8.60 8.48 2ky9A2 GLU 74 HA -0.04 0.12 0.84 -0.75 4.29 4.45 2ky9A2 GLU 74 HB2 0.00 0.22 0.15 -0.04 2.09 2.42 2ky9A2 GLU 74 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.10 2ky9A2 GLU 74 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.22 2ky9A2 GLU 74 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 2ky9A2 ALA 75 H -0.05 -0.03 0.01 -0.55 8.40 7.77 2ky9A2 ALA 75 HA -0.02 0.22 0.81 -0.75 4.34 4.59 2ky9A2 ALA 75 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 2ky9A2 SER 76 H -0.03 0.31 0.10 -0.55 8.46 8.29 2ky9A2 SER 76 HA -0.16 0.02 0.65 -0.75 4.49 4.24 2ky9A2 SER 76 HB2 -0.02 0.18 0.14 -0.04 3.95 4.21 2ky9A2 SER 76 HB3 -0.06 -0.10 0.03 -0.04 3.93 3.75 2ky9A2 HIS 77 H -0.17 0.13 0.06 -0.55 8.41 7.89 2ky9A2 HIS 77 HA 0.04 0.22 0.75 -0.75 4.63 4.90 2ky9A2 HIS 77 HB2 0.19 -0.02 0.01 -0.04 3.26 3.41 2ky9A2 HIS 77 HB3 0.15 0.03 0.11 -0.04 3.20 3.44 2ky9A2 HIS 77 HD2 -0.01 0.08 -0.24 -0.04 6.97 6.75 2ky9A2 HIS 77 HE1 0.28 0.10 0.09 -0.04 7.75 8.18 2ky9A2 MET 78 H 0.04 -0.05 0.10 -0.55 8.47 8.01 2ky9A2 MET 78 HA 0.09 0.25 0.74 -0.75 4.52 4.84 2ky9A2 MET 78 HB2 0.10 -0.04 -0.12 -0.04 2.15 2.04 2ky9A2 MET 78 HB3 0.09 0.03 0.04 -0.04 2.03 2.14 2ky9A2 MET 78 HG2 0.16 0.12 -0.21 -0.04 2.63 2.66 2ky9A2 MET 78 HG3 0.19 -0.12 -0.20 -0.04 2.56 2.39 2ky9A2 MET 78 HE3 0.28 0.01 -0.04 -0.04 2.10 2.31 2ky9A2 LYS 79 H 0.05 0.20 0.08 -0.55 8.42 8.20 2ky9A2 LYS 79 HA 0.02 0.10 0.59 -0.75 4.32 4.27 2ky9A2 LYS 79 HB2 0.03 -0.00 0.18 -0.04 1.87 2.03 2ky9A2 LYS 79 HB3 0.02 0.07 0.04 -0.04 1.79 1.87 2ky9A2 LYS 79 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 2ky9A2 LYS 79 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2ky9A2 LYS 79 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2ky9A2 LYS 79 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2ky9A2 LYS 79 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2ky9A2 LYS 79 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2ky9A2 GLY 80 H -0.00 0.24 0.21 -0.55 8.43 8.33 2ky9A2 GLY 80 HA2 -0.01 0.19 0.25 -0.51 4.01 3.93 2ky9A2 GLY 80 HA3 0.01 -0.04 0.52 -0.51 4.01 3.99 2ky9A2 MET 81 H -0.04 0.17 -0.07 -0.55 8.47 7.98 2ky9A2 MET 81 HA -0.22 0.16 0.67 -0.75 4.52 4.38 2ky9A2 MET 81 HB2 -0.06 -0.03 -0.03 -0.04 2.15 1.99 2ky9A2 MET 81 HB3 -0.13 -0.08 0.23 -0.04 2.03 2.01 2ky9A2 MET 81 HG2 -0.40 0.27 -0.17 -0.04 2.63 2.29 2ky9A2 MET 81 HG3 -0.80 0.03 -0.04 -0.04 2.56 1.71 2ky9A2 MET 81 HE3 -0.59 0.04 -0.17 -0.04 2.10 1.34 2ky9A2 LYS 82 H -0.09 -0.04 0.06 -0.55 8.42 7.79 2ky9A2 LYS 82 HA -0.12 0.23 0.45 -0.75 4.32 4.12 2ky9A2 LYS 82 HB2 -0.06 -0.05 -0.49 -0.04 1.87 1.23 2ky9A2 LYS 82 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.65 2ky9A2 LYS 82 HG2 -0.04 -0.00 -0.27 -0.04 1.46 1.11 2ky9A2 LYS 82 HG3 -0.05 0.01 -0.08 -0.04 1.46 1.30 2ky9A2 LYS 82 HD2 -0.02 0.09 -0.04 -0.04 1.69 1.67 2ky9A2 LYS 82 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 2ky9A2 LYS 82 HE2 -0.02 0.05 0.05 -0.04 2.99 3.03 2ky9A2 LYS 82 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2ky9A2 GLY 83 H -0.09 0.68 0.32 -0.55 8.43 8.80 2ky9A2 GLY 83 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2ky9A2 GLY 83 HA3 -0.04 0.10 0.64 -0.51 4.01 4.20 2ky9A2 ALA 84 H -0.11 0.26 -0.32 -0.55 8.40 7.68 2ky9A2 ALA 84 HA -0.04 0.11 0.67 -0.75 4.34 4.33 2ky9A2 ALA 84 HB3 -0.10 0.09 0.04 -0.04 1.41 1.40 2ky9A2 THR 85 H -0.01 0.17 0.18 -0.55 8.28 8.07 2ky9A2 THR 85 HA -0.04 0.16 0.73 -0.75 4.39 4.49 2ky9A2 THR 85 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 2ky9A2 THR 85 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2ky9A2 ALA 86 H -0.04 0.67 0.39 -0.55 8.40 8.88 2ky9A2 ALA 86 HA 0.08 0.24 0.83 -0.75 4.34 4.74 2ky9A2 ALA 86 HB3 -0.05 -0.05 -0.14 -0.04 1.41 1.13 2ky9A2 GLU 87 H 0.04 0.46 0.29 -0.55 8.60 8.84 2ky9A2 GLU 87 HA -0.01 0.20 0.89 -0.75 4.29 4.61 2ky9A2 GLU 87 HB2 0.00 0.04 -0.05 -0.04 2.09 2.04 2ky9A2 GLU 87 HB3 0.00 -0.04 0.10 -0.04 1.99 2.02 2ky9A2 GLU 87 HG2 0.01 0.04 -0.32 -0.04 2.34 2.02 2ky9A2 GLU 87 HG3 -0.00 0.06 -0.24 -0.04 2.34 2.12 2ky9A2 ILE 88 H -0.02 0.70 0.19 -0.55 8.25 8.58 2ky9A2 ILE 88 HA 0.05 0.04 0.56 -0.75 4.18 4.07 2ky9A2 ILE 88 HB -0.00 0.05 0.11 -0.04 1.89 2.01 2ky9A2 ILE 88 HG12 -0.09 0.09 -0.01 -0.04 1.49 1.43 2ky9A2 ILE 88 HG13 -0.19 -0.04 -0.12 -0.04 1.21 0.81 2ky9A2 ILE 88 HG23 0.14 0.04 -0.41 -0.04 0.93 0.66 2ky9A2 ILE 88 HD13 -0.27 -0.02 -0.16 -0.04 0.88 0.39 2ky9A2 ASP 89 H 0.08 0.45 0.51 -0.55 8.40 8.90 2ky9A2 ASP 89 HA 0.06 0.06 0.67 -0.75 4.63 4.67 2ky9A2 ASP 89 HB2 0.06 -0.06 0.05 -0.04 2.71 2.72 2ky9A2 ASP 89 HB3 0.13 0.08 0.05 -0.04 2.70 2.92 2ky9A2 SER 90 H 0.14 0.32 0.16 -0.55 8.46 8.53 2ky9A2 SER 90 HA 0.10 0.13 0.61 -0.75 4.49 4.58 2ky9A2 SER 90 HB2 0.08 0.12 -0.20 -0.04 3.95 3.91 2ky9A2 SER 90 HB3 0.11 -0.08 -0.08 -0.04 3.93 3.84 2ky9A2 ALA 91 H 0.10 0.21 0.18 -0.55 8.40 8.34 2ky9A2 ALA 91 HA -0.03 0.11 0.86 -0.75 4.34 4.52 2ky9A2 ALA 91 HB3 0.08 0.06 -0.00 -0.04 1.41 1.51 2ky9A2 GLU 92 H -0.28 0.32 0.19 -0.55 8.60 8.29 2ky9A2 GLU 92 HA -0.06 0.08 0.61 -0.75 4.29 4.17 2ky9A2 GLU 92 HB2 0.08 0.08 -0.20 -0.04 2.09 2.01 2ky9A2 GLU 92 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 2ky9A2 GLU 92 HG2 -0.07 -0.02 -0.12 -0.04 2.34 2.09 2ky9A2 GLU 92 HG3 -0.18 -0.07 -0.38 -0.04 2.34 1.67 2ky9A2 LYS 93 H -0.09 0.20 0.08 -0.55 8.42 8.06 2ky9A2 LYS 93 HA -0.16 0.09 0.89 -0.75 4.32 4.39 2ky9A2 LYS 93 HB2 -0.07 0.00 0.18 -0.04 1.87 1.94 2ky9A2 LYS 93 HB3 -0.08 0.04 0.04 -0.04 1.79 1.74 2ky9A2 LYS 93 HG2 -0.06 0.04 -0.01 -0.04 1.46 1.39 2ky9A2 LYS 93 HG3 -0.09 0.00 -0.04 -0.04 1.46 1.29 2ky9A2 LYS 93 HD2 -0.12 -0.06 -0.28 -0.04 1.69 1.19 2ky9A2 LYS 93 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 2ky9A2 LYS 93 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 2ky9A2 LYS 93 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.91 2ky9A2 THR 94 H -0.22 0.37 0.23 -0.55 8.28 8.11 2ky9A2 THR 94 HA -0.15 0.14 0.79 -0.75 4.39 4.42 2ky9A2 THR 94 HB -0.25 0.04 -0.16 -0.04 4.32 3.91 2ky9A2 THR 94 HG23 -0.59 0.00 -0.15 -0.04 1.22 0.44 2ky9A2 THR 95 H -0.12 0.11 0.17 -0.55 8.28 7.89 2ky9A2 THR 95 HA -0.18 0.17 0.89 -0.75 4.39 4.52 2ky9A2 THR 95 HB -0.04 -0.10 0.17 -0.04 4.32 4.31 2ky9A2 THR 95 HG23 -0.36 0.03 -0.21 -0.04 1.22 0.64 2ky9A2 VAL 96 H -0.22 0.61 0.40 -0.55 8.24 8.48 2ky9A2 VAL 96 HA -0.05 0.16 1.00 -0.75 4.13 4.49 2ky9A2 VAL 96 HB 0.04 0.03 -0.00 -0.04 2.12 2.15 2ky9A2 VAL 96 HG13 -0.34 0.02 -0.22 -0.04 0.97 0.39 2ky9A2 VAL 96 HG23 -0.47 -0.03 -0.02 -0.04 0.95 0.39 2ky9A2 TYR 97 H 0.33 0.46 0.11 -0.55 8.29 8.64 2ky9A2 TYR 97 HA 0.30 0.21 0.91 -0.75 4.56 5.23 2ky9A2 TYR 97 HB2 0.14 -0.06 -0.15 -0.04 3.06 2.95 2ky9A2 TYR 97 HB3 0.14 0.04 -0.15 -0.04 2.98 2.98 2ky9A2 TYR 97 HD2 0.07 -0.03 -0.32 -0.04 7.15 6.83 2ky9A2 TYR 97 HE2 0.02 0.07 -0.17 -0.04 6.85 6.73 2ky9A2 MET 98 H 0.42 0.59 0.24 -0.55 8.47 9.17 2ky9A2 MET 98 HA 0.05 0.43 0.82 -0.75 4.52 5.07 2ky9A2 MET 98 HB2 0.11 -0.02 -0.03 -0.04 2.15 2.17 2ky9A2 MET 98 HB3 0.29 -0.10 0.12 -0.04 2.03 2.30 2ky9A2 MET 98 HG2 0.03 -0.10 -0.21 -0.04 2.63 2.32 2ky9A2 MET 98 HG3 -0.19 0.20 -0.24 -0.04 2.56 2.29 2ky9A2 MET 98 HE3 0.23 -0.03 -0.16 -0.04 2.10 2.10 2ky9A2 VAL 99 H 0.14 0.62 0.14 -0.55 8.24 8.59 2ky9A2 VAL 99 HA 0.13 0.12 0.94 -0.75 4.13 4.57 2ky9A2 VAL 99 HB 0.15 -0.06 -0.05 -0.04 2.12 2.13 2ky9A2 VAL 99 HG13 0.13 -0.01 -0.38 -0.04 0.97 0.67 2ky9A2 VAL 99 HG23 0.28 0.02 -0.19 -0.04 0.95 1.02 2ky9A2 ASP 100 H 0.12 0.43 0.35 -0.55 8.40 8.75 2ky9A2 ASP 100 HA 0.01 0.34 0.85 -0.75 4.63 5.07 2ky9A2 ASP 100 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2ky9A2 ASP 100 HB3 0.02 -0.16 0.08 -0.04 2.70 2.60 2ky9A2 TYR 101 H -0.25 0.54 0.24 -0.55 8.29 8.26 2ky9A2 TYR 101 HA -0.02 0.33 0.74 -0.75 4.56 4.86 2ky9A2 TYR 101 HB2 -0.04 -0.02 -0.21 -0.04 3.06 2.74 2ky9A2 TYR 101 HB3 -0.03 -0.02 -0.37 -0.04 2.98 2.52 2ky9A2 TYR 101 HD2 -0.05 -0.00 -0.45 -0.04 7.15 6.60 2ky9A2 TYR 101 HE2 -0.25 -0.06 -0.20 -0.04 6.85 6.30 2ky9A2 THR 102 H 0.16 0.25 0.06 -0.55 8.28 8.20 2ky9A2 THR 102 HA -0.03 0.17 0.81 -0.75 4.39 4.59 2ky9A2 THR 102 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 2ky9A2 THR 102 HG23 0.01 0.04 -0.27 -0.04 1.22 0.96 2ky9A2 SER 103 H -0.02 0.61 0.10 -0.55 8.46 8.60 2ky9A2 SER 103 HA 0.18 0.25 0.42 -0.75 4.49 4.59 2ky9A2 SER 103 HB2 0.05 -0.20 0.08 -0.04 3.95 3.85 2ky9A2 SER 103 HB3 0.05 0.07 0.06 -0.04 3.93 4.07 2ky9A2 THR 104 H 0.04 0.66 0.35 -0.55 8.28 8.78 2ky9A2 THR 104 HA 0.01 0.09 0.31 -0.75 4.39 4.05 2ky9A2 THR 104 HB -0.00 0.00 0.04 -0.04 4.32 4.31 2ky9A2 THR 104 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 2ky9A2 THR 105 H 0.02 -0.09 -0.16 -0.55 8.28 7.51 2ky9A2 THR 105 HA 0.01 0.22 0.60 -0.75 4.39 4.47 2ky9A2 THR 105 HB 0.02 0.06 -0.03 -0.04 4.32 4.32 2ky9A2 THR 105 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 2ky9A2 SER 106 H 0.02 -0.08 -0.09 -0.55 8.46 7.75 2ky9A2 SER 106 HA 0.01 0.18 0.39 -0.75 4.49 4.31 2ky9A2 SER 106 HB2 0.01 -0.09 0.10 -0.04 3.95 3.93 2ky9A2 SER 106 HB3 0.00 0.07 0.06 -0.04 3.93 4.03 2ky9A2 GLY 107 H 0.01 0.39 -0.06 -0.55 8.43 8.22 2ky9A2 GLY 107 HA2 0.00 0.10 0.21 -0.51 4.01 3.82 2ky9A2 GLY 107 HA3 -0.00 0.14 0.56 -0.51 4.01 4.20 2ky9A2 GLU 108 H -0.01 -0.06 -0.31 -0.55 8.60 7.67 2ky9A2 GLU 108 HA -0.03 0.12 0.37 -0.75 4.29 4.00 2ky9A2 GLU 108 HB2 -0.02 0.09 -0.02 -0.04 2.09 2.09 2ky9A2 GLU 108 HB3 -0.04 -0.12 0.05 -0.04 1.99 1.84 2ky9A2 GLU 108 HG2 -0.08 -0.03 -0.48 -0.04 2.34 1.70 2ky9A2 GLU 108 HG3 -0.04 0.05 -0.07 -0.04 2.34 2.24 2ky9A2 LYS 109 H -0.05 0.18 0.16 -0.55 8.42 8.16 2ky9A2 LYS 109 HA -0.10 0.22 0.84 -0.75 4.32 4.52 2ky9A2 LYS 109 HB2 -0.04 -0.03 0.21 -0.04 1.87 1.96 2ky9A2 LYS 109 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 2ky9A2 LYS 109 HG2 -0.02 0.00 0.01 -0.04 1.46 1.40 2ky9A2 LYS 109 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.36 2ky9A2 LYS 109 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 2ky9A2 LYS 109 HD3 -0.02 -0.03 0.08 -0.04 1.68 1.67 2ky9A2 LYS 109 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2ky9A2 LYS 109 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2ky9A2 VAL 110 H -0.35 0.44 0.27 -0.55 8.24 8.05 2ky9A2 VAL 110 HA -0.18 0.06 0.47 -0.75 4.13 3.72 2ky9A2 VAL 110 HB -1.32 -0.06 0.12 -0.04 2.12 0.82 2ky9A2 VAL 110 HG13 -0.19 -0.00 -0.11 -0.04 0.97 0.62 2ky9A2 VAL 110 HG23 -0.27 0.03 -0.04 -0.04 0.95 0.63 2ky9A2 LYS 111 H -0.09 0.21 0.25 -0.55 8.42 8.23 2ky9A2 LYS 111 HA -0.05 0.03 0.72 -0.75 4.32 4.26 2ky9A2 LYS 111 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 2ky9A2 LYS 111 HB3 -0.02 0.01 0.01 -0.04 1.79 1.74 2ky9A2 LYS 111 HG2 -0.06 0.20 -0.11 -0.04 1.46 1.45 2ky9A2 LYS 111 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 2ky9A2 LYS 111 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2ky9A2 LYS 111 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.43 2ky9A2 LYS 111 HE2 -0.04 -0.02 -0.15 -0.04 2.99 2.74 2ky9A2 LYS 111 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2ky9A2 ASN 112 H 0.00 0.16 0.19 -0.55 8.53 8.33 2ky9A2 ASN 112 HA 0.00 -0.01 0.22 -0.75 4.76 4.23 2ky9A2 ASN 112 HB2 -0.04 0.16 0.02 -0.04 2.88 2.98 2ky9A2 ASN 112 HB3 -0.05 -0.03 0.14 -0.04 2.79 2.81 2ky9A2 ASN 112 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2ky9A2 ASN 112 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2ky9A2 HIS 113 H 0.08 0.39 -0.09 -0.55 8.41 8.24 2ky9A2 HIS 113 HA -0.10 0.05 0.34 -0.75 4.63 4.17 2ky9A2 HIS 113 HB2 -0.03 0.01 -0.10 -0.04 3.26 3.11 2ky9A2 HIS 113 HB3 0.16 -0.06 -0.03 -0.04 3.20 3.23 2ky9A2 HIS 113 HD2 0.13 -0.05 -0.27 -0.04 6.97 6.74 2ky9A2 HIS 113 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 2ky9A2 LYS 114 H -0.70 0.24 0.22 -0.55 8.42 7.63 2ky9A2 LYS 114 HA -0.38 0.08 0.76 -0.75 4.32 4.02 2ky9A2 LYS 114 HB2 -2.54 -0.06 0.02 -0.04 1.87 -0.75 2ky9A2 LYS 114 HB3 -0.99 0.06 -0.15 -0.04 1.79 0.66 2ky9A2 LYS 114 HG2 -0.49 0.20 0.07 -0.04 1.46 1.20 2ky9A2 LYS 114 HG3 -0.60 -0.05 -0.01 -0.04 1.46 0.76 2ky9A2 LYS 114 HD2 -0.35 -0.00 -0.01 -0.04 1.69 1.28 2ky9A2 LYS 114 HD3 -1.05 -0.07 -0.07 -0.04 1.68 0.45 2ky9A2 LYS 114 HE2 -0.98 -0.05 -0.08 -0.04 2.99 1.84 2ky9A2 LYS 114 HE3 -0.36 0.15 -0.01 -0.04 2.99 2.73 2ky9A2 TRP 115 H 0.26 0.26 0.21 -0.55 7.97 8.15 2ky9A2 TRP 115 HA 0.06 0.12 0.46 -0.75 4.62 4.51 2ky9A2 TRP 115 HB2 0.27 0.06 -0.15 -0.04 3.23 3.37 2ky9A2 TRP 115 HB3 0.12 0.06 -0.12 -0.04 3.23 3.26 2ky9A2 TRP 115 HD1 0.16 0.11 -0.06 -0.04 7.22 7.38 2ky9A2 TRP 115 HE1 0.01 -0.03 -0.07 -0.04 10.20 10.07 2ky9A2 TRP 115 HE3 -0.01 0.11 -0.24 -0.04 7.59 7.41 2ky9A2 TRP 115 HZ2 -0.20 0.02 -0.10 -0.04 7.44 7.12 2ky9A2 TRP 115 HZ3 -0.26 -0.00 -0.30 -0.04 7.13 6.53 2ky9A2 TRP 115 HH2 -0.94 0.02 -0.12 -0.04 7.19 6.11 2ky9A2 VAL 116 H 0.41 0.46 0.24 -0.55 8.24 8.80 2ky9A2 VAL 116 HA 0.67 0.15 0.65 -0.75 4.13 4.84 2ky9A2 VAL 116 HB 0.18 -0.01 0.09 -0.04 2.12 2.34 2ky9A2 VAL 116 HG13 0.15 0.00 -0.18 -0.04 0.97 0.91 2ky9A2 VAL 116 HG23 0.26 0.04 -0.13 -0.04 0.95 1.08 2ky9A2 THR 117 H 0.20 0.13 0.13 -0.55 8.28 8.18 2ky9A2 THR 117 HA 0.04 0.34 0.96 -0.75 4.39 4.98 2ky9A2 THR 117 HB -0.18 0.02 0.17 -0.04 4.32 4.29 2ky9A2 THR 117 HG23 -1.06 0.03 -0.21 -0.04 1.22 -0.07 2ky9A2 GLU 118 H 0.13 0.40 0.24 -0.55 8.60 8.83 2ky9A2 GLU 118 HA 0.05 0.12 0.52 -0.75 4.29 4.22 2ky9A2 GLU 118 HB2 0.34 0.06 0.13 -0.04 2.09 2.57 2ky9A2 GLU 118 HB3 0.08 -0.04 0.11 -0.04 1.99 2.10 2ky9A2 GLU 118 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 2ky9A2 GLU 118 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2ky9A2 ASP 119 H 0.05 0.01 -0.11 -0.55 8.40 7.80 2ky9A2 ASP 119 HA 0.11 0.24 0.55 -0.75 4.63 4.78 2ky9A2 ASP 119 HB2 0.02 -0.01 0.06 -0.04 2.71 2.73 2ky9A2 ASP 119 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.70 2ky9A2 GLU 120 H 0.12 0.00 -0.39 -0.55 8.60 7.78 2ky9A2 GLU 120 HA 0.12 0.09 0.69 -0.75 4.29 4.43 2ky9A2 GLU 120 HB2 0.11 0.06 0.07 -0.04 2.09 2.29 2ky9A2 GLU 120 HB3 0.03 0.17 0.07 -0.04 1.99 2.22 2ky9A2 GLU 120 HG2 0.28 -0.14 0.04 -0.04 2.34 2.47 2ky9A2 GLU 120 HG3 0.54 0.01 0.02 -0.04 2.34 2.87 2ky9A2 LEU 121 H 0.04 0.18 -0.46 -0.55 8.37 7.58 2ky9A2 LEU 121 HA -0.06 0.03 0.75 -0.75 4.35 4.32 2ky9A2 LEU 121 HB2 -0.13 0.05 -0.03 -0.04 1.64 1.49 2ky9A2 LEU 121 HB3 -0.12 0.00 -0.12 -0.04 1.64 1.37 2ky9A2 LEU 121 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 2ky9A2 LEU 121 HD13 -0.23 -0.02 -0.22 -0.04 0.93 0.42 2ky9A2 LEU 121 HD23 -0.07 0.01 -0.23 -0.04 0.89 0.56 2ky9A2 SER 122 H -0.04 0.51 0.21 -0.55 8.46 8.58 2ky9A2 SER 122 HA 0.01 0.06 0.66 -0.75 4.49 4.47 2ky9A2 SER 122 HB2 0.01 0.15 0.04 -0.04 3.95 4.10 2ky9A2 SER 122 HB3 0.05 0.04 -0.19 -0.04 3.93 3.78 2ky9A2 ALA 123 H 0.01 0.08 0.11 -0.55 8.40 8.06 2ky9A2 ALA 123 HA -0.02 0.10 0.52 -0.75 4.34 4.18 2ky9A2 ALA 123 HB3 0.00 -0.01 0.17 -0.04 1.41 1.54 2ky9A2 LYS 124 H -0.01 0.29 0.32 -0.55 8.42 8.47 2ky9A2 LYS 124 HA -0.00 0.08 0.33 -0.75 4.32 3.97 2ky9A2 LYS 124 HB2 -0.01 0.12 0.07 -0.04 1.87 2.01 2ky9A2 LYS 124 HB3 -0.00 -0.08 0.13 -0.04 1.79 1.80 2ky9A2 LYS 124 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2ky9A2 LYS 124 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 2ky9A2 LYS 124 HD2 -0.01 0.05 0.04 -0.04 1.69 1.72 2ky9A2 LYS 124 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2ky9A2 LYS 124 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2ky9A2 LYS 124 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ky9A2 LEU 125 H 0.01 -0.06 -0.19 -0.55 8.37 7.59 2ky9A2 LEU 125 HA 0.00 0.13 0.62 -0.75 4.35 4.35 2ky9A2 LEU 125 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2ky9A2 LEU 125 HB3 0.02 -0.10 0.07 -0.04 1.64 1.59 2ky9A2 LEU 125 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 2ky9A2 LEU 125 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2ky9A2 LEU 125 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 2ky9A2 GLU 126 H 0.03 -0.17 -0.21 -0.55 8.60 7.70 2ky9A2 GLU 126 HA 0.08 0.01 0.23 -0.75 4.29 3.85 2ky9A2 GLU 126 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 2ky9A2 GLU 126 HB3 0.05 -0.13 0.16 -0.04 1.99 2.03 2ky9A2 GLU 126 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 2ky9A2 GLU 126 HG3 0.13 0.03 -0.20 -0.04 2.34 2.26 2ky9A2 HIS 127 H 0.10 0.12 0.04 -0.55 8.41 8.12 2ky9A2 HIS 127 HA 0.01 0.07 0.54 -0.75 4.63 4.49 2ky9A2 HIS 127 HB2 -0.03 0.22 -0.23 -0.04 3.26 3.19 2ky9A2 HIS 127 HB3 -0.07 -0.03 0.10 -0.04 3.20 3.16 2ky9A2 HIS 127 HD2 -0.02 0.08 -0.02 -0.04 6.97 6.96 2ky9A2 HIS 127 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2ky9A2 HIS 128 H -0.04 0.21 -0.03 -0.55 8.41 8.00 2ky9A2 HIS 128 HA -0.11 0.12 0.56 -0.75 4.63 4.45 2ky9A2 HIS 128 HB2 0.04 -0.04 0.08 -0.04 3.26 3.30 2ky9A2 HIS 128 HB3 0.02 0.05 0.01 -0.04 3.20 3.24 2ky9A2 HIS 128 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 2ky9A2 HIS 128 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2ky9A2 HIS 129 H -0.15 0.15 0.01 -0.55 8.41 7.87 2ky9A2 HIS 129 HA -0.24 0.04 0.48 -0.75 4.63 4.16 2ky9A2 HIS 129 HB2 -0.10 0.03 0.04 -0.04 3.26 3.20 2ky9A2 HIS 129 HB3 -0.20 0.02 0.08 -0.04 3.20 3.05 2ky9A2 HIS 129 HD2 -0.01 -0.00 -0.13 -0.04 6.97 6.78 2ky9A2 HIS 129 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 2ky9A2 HIS 130 H -0.24 0.02 0.26 -0.55 8.41 7.90 2ky9A2 HIS 130 HA -0.06 0.13 0.62 -0.75 4.63 4.57 2ky9A2 HIS 130 HB2 0.01 -0.04 0.11 -0.04 3.26 3.31 2ky9A2 HIS 130 HB3 -0.03 0.08 -0.16 -0.04 3.20 3.04 2ky9A2 HIS 130 HD2 0.31 -0.06 -0.23 -0.04 6.97 6.95 2ky9A2 HIS 130 HE1 0.03 -0.00 0.05 -0.04 7.75 7.78 2ky9A2 HIS 131 H -0.03 0.05 0.22 -0.55 8.41 8.10 2ky9A2 HIS 131 HA 0.09 0.10 0.43 -0.75 4.63 4.50 2ky9A2 HIS 131 HB2 0.14 -0.03 -0.16 -0.04 3.26 3.17 2ky9A2 HIS 131 HB3 0.10 0.02 0.04 -0.04 3.20 3.32 2ky9A2 HIS 131 HD2 0.08 -0.05 0.08 -0.04 6.97 7.05 2ky9A2 HIS 131 HE1 0.08 -0.03 0.00 -0.04 7.75 7.76 2ky9A2 HIS 132 H 0.29 0.17 0.07 -0.55 8.41 8.41 2ky9A2 HIS 132 HA 0.03 0.22 0.57 -0.75 4.63 4.70 2ky9A2 HIS 132 HB2 0.05 0.02 0.06 -0.04 3.26 3.35 2ky9A2 HIS 132 HB3 0.07 0.02 0.12 -0.04 3.20 3.37 2ky9A2 HIS 132 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 2ky9A2 HIS 132 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.62