============================================================================= 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 5.660 1.632 -1.000 -99.200 -91.000 TYR 28 0.840 -10.879 4.329 -2.292 -99.200 -91.000 TYR 33 0.840 -5.863 -1.514 10.067 -99.200 -91.000 TYR 37 0.840 3.117 -10.399 4.450 -99.200 -91.000 HIS 48 0.900 8.091 -2.537 11.520 -99.200 -91.000 HIS 49 0.900 3.814 -5.730 2.277 -99.200 -91.000 TRP 51 1.040 1.641 3.045 2.577 -99.200 -91.000 TRP6 51 1.020 1.736 3.749 4.831 -99.200 -91.000 HIS 77 0.900 0.735 -4.578 -1.674 -99.200 -91.000 TYR 97 0.840 -3.883 10.743 -2.306 -99.200 -91.000 TYR 101 0.840 4.090 4.271 -10.765 -99.200 -91.000 HIS 113 0.900 1.984 1.505 -6.842 -99.200 -91.000 TRP 115 1.040 -4.514 1.048 -1.171 -99.200 -91.000 TRP6 115 1.020 -6.104 2.374 -2.305 -99.200 -91.000 HIS 127 0.900 11.845 17.621 -9.465 -99.200 -91.000 HIS 128 0.900 14.399 23.924 -4.342 -99.200 -91.000 HIS 129 0.900 19.943 17.245 -9.492 -99.200 -91.000 HIS 130 0.900 22.151 20.924 -5.527 -99.200 -91.000 HIS 131 0.900 15.423 15.961 -3.981 -99.200 -91.000 HIS 132 0.900 13.895 21.994 2.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ky9A8 MET 1 HA 0.02 -0.04 0.15 -0.75 4.52 3.89 2ky9A8 MET 1 HB2 -0.07 -0.00 -0.01 -0.04 2.15 2.02 2ky9A8 MET 1 HB3 -0.05 -0.01 0.00 -0.04 2.03 1.92 2ky9A8 MET 1 HG2 -0.35 -0.05 -0.07 -0.04 2.63 2.12 2ky9A8 MET 1 HG3 -0.39 0.03 -0.28 -0.04 2.56 1.88 2ky9A8 MET 1 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.86 2ky9A8 LYS 2 H 0.00 0.08 0.05 -0.55 8.42 8.00 2ky9A8 LYS 2 HA 0.06 0.14 0.57 -0.75 4.32 4.33 2ky9A8 LYS 2 HB2 0.02 0.00 -0.00 -0.04 1.87 1.85 2ky9A8 LYS 2 HB3 0.01 0.01 0.01 -0.04 1.79 1.79 2ky9A8 LYS 2 HG2 0.02 0.19 0.00 -0.04 1.46 1.62 2ky9A8 LYS 2 HG3 0.02 -0.07 0.09 -0.04 1.46 1.46 2ky9A8 LYS 2 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2ky9A8 LYS 2 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2ky9A8 LYS 2 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2ky9A8 LYS 2 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 2ky9A8 VAL 3 H 0.05 0.10 0.10 -0.55 8.24 7.93 2ky9A8 VAL 3 HA 0.05 0.06 0.38 -0.75 4.13 3.86 2ky9A8 VAL 3 HB 0.04 -0.01 0.08 -0.04 2.12 2.19 2ky9A8 VAL 3 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 2ky9A8 VAL 3 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.91 2ky9A8 GLY 4 H 0.02 0.61 0.32 -0.55 8.43 8.84 2ky9A8 GLY 4 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2ky9A8 GLY 4 HA3 0.01 0.14 0.73 -0.51 4.01 4.38 2ky9A8 SER 5 H -0.01 0.26 -0.00 -0.55 8.46 8.16 2ky9A8 SER 5 HA -0.02 0.08 0.56 -0.75 4.49 4.35 2ky9A8 SER 5 HB2 -0.07 -0.01 0.05 -0.04 3.95 3.88 2ky9A8 SER 5 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.80 2ky9A8 GLN 6 H -0.02 0.16 0.22 -0.55 8.47 8.29 2ky9A8 GLN 6 HA -0.01 0.21 0.97 -0.75 4.36 4.78 2ky9A8 GLN 6 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.26 2ky9A8 GLN 6 HB3 -0.01 0.06 0.06 -0.04 2.02 2.08 2ky9A8 GLN 6 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 2ky9A8 GLN 6 HG3 -0.00 0.04 0.00 -0.04 2.39 2.39 2ky9A8 GLN 6 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.80 2ky9A8 GLN 6 HE22 -0.00 0.15 0.04 -0.04 7.69 7.84 2ky9A8 VAL 7 H -0.02 0.62 0.24 -0.55 8.24 8.53 2ky9A8 VAL 7 HA -0.02 0.07 0.91 -0.75 4.13 4.34 2ky9A8 VAL 7 HB -0.04 0.06 -0.18 -0.04 2.12 1.92 2ky9A8 VAL 7 HG13 -0.09 -0.03 -0.37 -0.04 0.97 0.45 2ky9A8 VAL 7 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 2ky9A8 ILE 8 H 0.00 0.62 0.28 -0.55 8.25 8.61 2ky9A8 ILE 8 HA 0.00 0.32 0.91 -0.75 4.18 4.65 2ky9A8 ILE 8 HB 0.08 -0.00 0.09 -0.04 1.89 2.02 2ky9A8 ILE 8 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 2ky9A8 ILE 8 HG13 0.06 0.01 -0.05 -0.04 1.21 1.19 2ky9A8 ILE 8 HG23 0.14 0.03 -0.21 -0.04 0.93 0.84 2ky9A8 ILE 8 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.67 2ky9A8 ILE 9 H -0.03 0.56 0.19 -0.55 8.25 8.42 2ky9A8 ILE 9 HA -0.02 0.00 0.57 -0.75 4.18 3.98 2ky9A8 ILE 9 HB -0.11 0.26 0.23 -0.04 1.89 2.23 2ky9A8 ILE 9 HG12 -0.14 -0.05 -0.09 -0.04 1.49 1.16 2ky9A8 ILE 9 HG13 -0.13 0.10 0.02 -0.04 1.21 1.16 2ky9A8 ILE 9 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.58 2ky9A8 ILE 9 HD13 -0.62 -0.02 -0.08 -0.04 0.88 0.12 2ky9A8 ASN 10 H 0.01 0.32 0.34 -0.55 8.53 8.66 2ky9A8 ASN 10 HA 0.01 0.04 0.49 -0.75 4.76 4.55 2ky9A8 ASN 10 HB2 0.03 0.01 -0.08 -0.04 2.88 2.80 2ky9A8 ASN 10 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 2ky9A8 ASN 10 HD21 0.02 0.08 -0.08 -0.04 7.03 7.02 2ky9A8 ASN 10 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 2ky9A8 THR 11 H 0.02 0.48 0.24 -0.55 8.28 8.47 2ky9A8 THR 11 HA -0.02 0.13 0.79 -0.75 4.39 4.54 2ky9A8 THR 11 HB 0.05 -0.06 0.13 -0.04 4.32 4.41 2ky9A8 THR 11 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 2ky9A8 SER 12 H -0.04 0.24 0.04 -0.55 8.46 8.15 2ky9A8 SER 12 HA 0.03 0.10 0.78 -0.75 4.49 4.65 2ky9A8 SER 12 HB2 -0.01 0.18 -0.05 -0.04 3.95 4.03 2ky9A8 SER 12 HB3 -0.03 0.06 -0.37 -0.04 3.93 3.56 2ky9A8 HIS 13 H 0.26 0.16 0.10 -0.55 8.41 8.38 2ky9A8 HIS 13 HA 0.02 0.15 0.60 -0.75 4.63 4.65 2ky9A8 HIS 13 HB2 0.10 -0.05 0.07 -0.04 3.26 3.34 2ky9A8 HIS 13 HB3 0.05 0.05 0.07 -0.04 3.20 3.32 2ky9A8 HIS 13 HD2 0.15 -0.02 0.02 -0.04 6.97 7.07 2ky9A8 HIS 13 HE1 -0.20 -0.03 -0.17 -0.04 7.75 7.30 2ky9A8 MET 14 H 0.11 0.05 -0.02 -0.55 8.47 8.06 2ky9A8 MET 14 HA 0.06 0.24 0.76 -0.75 4.52 4.82 2ky9A8 MET 14 HB2 0.07 -0.05 0.05 -0.04 2.15 2.18 2ky9A8 MET 14 HB3 0.06 -0.03 0.04 -0.04 2.03 2.06 2ky9A8 MET 14 HG2 0.09 0.03 -0.02 -0.04 2.63 2.69 2ky9A8 MET 14 HG3 0.09 0.13 -0.07 -0.04 2.56 2.68 2ky9A8 MET 14 HE3 0.12 0.04 -0.04 -0.04 2.10 2.18 2ky9A8 LYS 15 H 0.03 0.22 0.10 -0.55 8.42 8.21 2ky9A8 LYS 15 HA 0.01 0.15 0.16 -0.75 4.32 3.88 2ky9A8 LYS 15 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 2ky9A8 LYS 15 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2ky9A8 LYS 15 HG2 0.01 0.08 0.04 -0.04 1.46 1.56 2ky9A8 LYS 15 HG3 0.02 -0.12 0.13 -0.04 1.46 1.45 2ky9A8 LYS 15 HD2 0.02 -0.05 -0.18 -0.04 1.69 1.44 2ky9A8 LYS 15 HD3 0.01 0.08 -0.07 -0.04 1.68 1.66 2ky9A8 LYS 15 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 2ky9A8 LYS 15 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2ky9A8 GLY 16 H 0.03 0.07 -0.21 -0.55 8.43 7.77 2ky9A8 GLY 16 HA2 0.02 0.19 0.52 -0.51 4.01 4.23 2ky9A8 GLY 16 HA3 0.04 -0.11 0.34 -0.51 4.01 3.76 2ky9A8 MET 17 H 0.00 0.38 -0.39 -0.55 8.47 7.91 2ky9A8 MET 17 HA -0.08 0.06 0.49 -0.75 4.52 4.23 2ky9A8 MET 17 HB2 -0.07 0.12 0.07 -0.04 2.15 2.23 2ky9A8 MET 17 HB3 -0.31 0.01 0.01 -0.04 2.03 1.70 2ky9A8 MET 17 HG2 -0.12 0.02 -0.08 -0.04 2.63 2.41 2ky9A8 MET 17 HG3 0.04 -0.14 -0.09 -0.04 2.56 2.33 2ky9A8 MET 17 HE3 -0.24 0.04 -0.01 -0.04 2.10 1.86 2ky9A8 LYS 18 H -0.02 0.12 -0.17 -0.55 8.42 7.79 2ky9A8 LYS 18 HA -0.03 0.26 0.39 -0.75 4.32 4.19 2ky9A8 LYS 18 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.75 2ky9A8 LYS 18 HB3 -0.01 0.03 0.14 -0.04 1.79 1.90 2ky9A8 LYS 18 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 2ky9A8 LYS 18 HG3 -0.04 0.27 0.09 -0.04 1.46 1.75 2ky9A8 LYS 18 HD2 -0.05 -0.08 0.06 -0.04 1.69 1.58 2ky9A8 LYS 18 HD3 -0.05 -0.06 0.03 -0.04 1.68 1.56 2ky9A8 LYS 18 HE2 -0.11 0.22 0.11 -0.04 2.99 3.17 2ky9A8 LYS 18 HE3 -0.10 -0.08 0.04 -0.04 2.99 2.81 2ky9A8 GLY 19 H 0.02 0.68 0.32 -0.55 8.43 8.90 2ky9A8 GLY 19 HA2 0.12 -0.01 0.31 -0.51 4.01 3.93 2ky9A8 GLY 19 HA3 0.08 0.08 0.59 -0.51 4.01 4.25 2ky9A8 ALA 20 H -0.02 0.38 -0.25 -0.55 8.40 7.97 2ky9A8 ALA 20 HA 0.01 0.07 0.45 -0.75 4.34 4.12 2ky9A8 ALA 20 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2ky9A8 GLU 21 H 0.02 0.15 0.19 -0.55 8.60 8.42 2ky9A8 GLU 21 HA -0.00 0.20 0.74 -0.75 4.29 4.48 2ky9A8 GLU 21 HB2 0.01 -0.05 0.24 -0.04 2.09 2.24 2ky9A8 GLU 21 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 2ky9A8 GLU 21 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 2ky9A8 GLU 21 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 2ky9A8 ALA 22 H -0.00 0.57 0.38 -0.55 8.40 8.80 2ky9A8 ALA 22 HA 0.12 0.20 0.80 -0.75 4.34 4.71 2ky9A8 ALA 22 HB3 0.01 -0.04 -0.07 -0.04 1.41 1.27 2ky9A8 THR 23 H 0.08 0.36 0.29 -0.55 8.28 8.46 2ky9A8 THR 23 HA 0.01 0.23 0.81 -0.75 4.39 4.68 2ky9A8 THR 23 HB 0.03 -0.06 0.11 -0.04 4.32 4.36 2ky9A8 THR 23 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 2ky9A8 VAL 24 H -0.01 0.70 0.16 -0.55 8.24 8.54 2ky9A8 VAL 24 HA 0.06 0.09 0.55 -0.75 4.13 4.08 2ky9A8 VAL 24 HB -0.02 -0.12 0.23 -0.04 2.12 2.17 2ky9A8 VAL 24 HG13 0.09 0.01 -0.28 -0.04 0.97 0.76 2ky9A8 VAL 24 HG23 -0.20 0.05 -0.10 -0.04 0.95 0.66 2ky9A8 THR 25 H 0.10 0.54 0.50 -0.55 8.28 8.87 2ky9A8 THR 25 HA 0.06 0.11 0.71 -0.75 4.39 4.51 2ky9A8 THR 25 HB 0.05 -0.01 0.08 -0.04 4.32 4.39 2ky9A8 THR 25 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 2ky9A8 GLY 26 H 0.18 0.34 0.15 -0.55 8.43 8.55 2ky9A8 GLY 26 HA2 0.17 0.11 0.52 -0.51 4.01 4.30 2ky9A8 GLY 26 HA3 0.27 0.03 0.34 -0.51 4.01 4.13 2ky9A8 ALA 27 H 0.14 0.22 0.12 -0.55 8.40 8.34 2ky9A8 ALA 27 HA 0.29 0.16 0.92 -0.75 4.34 4.95 2ky9A8 ALA 27 HB3 0.17 0.02 -0.01 -0.04 1.41 1.56 2ky9A8 TYR 28 H -0.04 0.55 0.25 -0.55 8.29 8.50 2ky9A8 TYR 28 HA -0.13 0.12 0.83 -0.75 4.56 4.63 2ky9A8 TYR 28 HB2 -0.53 0.13 0.10 -0.04 3.06 2.72 2ky9A8 TYR 28 HB3 -0.40 -0.08 -0.04 -0.04 2.98 2.42 2ky9A8 TYR 28 HD2 0.06 -0.07 -0.25 -0.04 7.15 6.85 2ky9A8 TYR 28 HE2 0.14 -0.01 -0.07 -0.04 6.85 6.87 2ky9A8 ASP 29 H -0.14 0.22 0.03 -0.55 8.40 7.96 2ky9A8 ASP 29 HA -0.20 0.07 0.85 -0.75 4.63 4.59 2ky9A8 ASP 29 HB2 -0.10 0.03 0.06 -0.04 2.71 2.66 2ky9A8 ASP 29 HB3 -0.11 0.04 -0.00 -0.04 2.70 2.58 2ky9A8 THR 30 H -0.24 0.29 -0.03 -0.55 8.28 7.75 2ky9A8 THR 30 HA -0.13 0.21 0.77 -0.75 4.39 4.49 2ky9A8 THR 30 HB -0.10 0.03 -0.19 -0.04 4.32 4.03 2ky9A8 THR 30 HG23 -0.35 0.01 -0.18 -0.04 1.22 0.66 2ky9A8 THR 31 H -0.16 0.11 0.16 -0.55 8.28 7.83 2ky9A8 THR 31 HA -0.23 0.06 0.78 -0.75 4.39 4.25 2ky9A8 THR 31 HB -0.27 -0.11 0.20 -0.04 4.32 4.09 2ky9A8 THR 31 HG23 -0.56 0.02 -0.13 -0.04 1.22 0.51 2ky9A8 ALA 32 H -0.23 0.31 0.34 -0.55 8.40 8.27 2ky9A8 ALA 32 HA -0.10 0.10 0.86 -0.75 4.34 4.44 2ky9A8 ALA 32 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 2ky9A8 TYR 33 H 0.08 0.44 0.34 -0.55 8.29 8.60 2ky9A8 TYR 33 HA 0.08 0.06 0.68 -0.75 4.56 4.62 2ky9A8 TYR 33 HB2 0.07 -0.04 -0.05 -0.04 3.06 2.99 2ky9A8 TYR 33 HB3 0.05 0.06 -0.03 -0.04 2.98 3.01 2ky9A8 TYR 33 HD2 0.03 0.02 -0.12 -0.04 7.15 7.04 2ky9A8 TYR 33 HE2 0.01 0.08 0.01 -0.04 6.85 6.90 2ky9A8 VAL 34 H 0.17 0.56 0.26 -0.55 8.24 8.68 2ky9A8 VAL 34 HA 0.02 0.32 0.85 -0.75 4.13 4.56 2ky9A8 VAL 34 HB -0.05 -0.10 0.15 -0.04 2.12 2.08 2ky9A8 VAL 34 HG13 -0.18 0.03 -0.15 -0.04 0.97 0.63 2ky9A8 VAL 34 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 2ky9A8 VAL 35 H 0.10 0.52 0.15 -0.55 8.24 8.46 2ky9A8 VAL 35 HA 0.05 0.12 0.96 -0.75 4.13 4.51 2ky9A8 VAL 35 HB 0.13 -0.04 -0.02 -0.04 2.12 2.15 2ky9A8 VAL 35 HG13 0.06 -0.00 -0.32 -0.04 0.97 0.67 2ky9A8 VAL 35 HG23 0.24 0.02 -0.17 -0.04 0.95 1.00 2ky9A8 SER 36 H 0.08 0.43 0.35 -0.55 8.46 8.77 2ky9A8 SER 36 HA -0.02 0.15 0.72 -0.75 4.49 4.59 2ky9A8 SER 36 HB2 0.00 0.12 0.19 -0.04 3.95 4.23 2ky9A8 SER 36 HB3 0.06 -0.15 0.12 -0.04 3.93 3.92 2ky9A8 TYR 37 H -0.33 0.69 0.33 -0.55 8.29 8.43 2ky9A8 TYR 37 HA -0.02 0.25 0.82 -0.75 4.56 4.86 2ky9A8 TYR 37 HB2 -0.04 0.03 -0.27 -0.04 3.06 2.74 2ky9A8 TYR 37 HB3 -0.04 -0.05 -0.33 -0.04 2.98 2.51 2ky9A8 TYR 37 HD2 -0.06 -0.05 -0.42 -0.04 7.15 6.58 2ky9A8 TYR 37 HE2 -0.25 -0.03 -0.15 -0.04 6.85 6.38 2ky9A8 THR 38 H 0.11 0.30 0.14 -0.55 8.28 8.28 2ky9A8 THR 38 HA -0.01 0.13 0.85 -0.75 4.39 4.61 2ky9A8 THR 38 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 2ky9A8 THR 38 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2ky9A8 PRO 39 HA 0.12 0.12 0.25 -0.51 4.44 4.42 2ky9A8 PRO 39 HB2 0.04 -0.15 0.03 -0.04 2.28 2.16 2ky9A8 PRO 39 HB3 0.08 -0.02 -0.17 -0.04 2.02 1.87 2ky9A8 PRO 39 HG2 0.02 0.12 -0.18 -0.04 2.03 1.95 2ky9A8 PRO 39 HG3 0.15 0.00 -0.11 -0.04 2.03 2.04 2ky9A8 PRO 39 HD2 0.00 0.27 -0.14 -0.04 3.68 3.78 2ky9A8 PRO 39 HD3 -0.06 0.19 0.10 -0.04 3.65 3.84 2ky9A8 THR 40 H 0.02 0.53 0.23 -0.55 8.28 8.52 2ky9A8 THR 40 HA 0.01 0.09 0.26 -0.75 4.39 4.00 2ky9A8 THR 40 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 2ky9A8 THR 40 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2ky9A8 ASN 41 H 0.01 0.01 -0.34 -0.55 8.53 7.67 2ky9A8 ASN 41 HA 0.00 0.11 0.37 -0.75 4.76 4.49 2ky9A8 ASN 41 HB2 0.01 0.04 0.04 -0.04 2.88 2.92 2ky9A8 ASN 41 HB3 0.01 -0.07 -0.01 -0.04 2.79 2.68 2ky9A8 ASN 41 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 2ky9A8 ASN 41 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 2ky9A8 GLY 42 H 0.01 0.30 -0.50 -0.55 8.43 7.70 2ky9A8 GLY 42 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2ky9A8 GLY 42 HA3 0.01 0.12 0.77 -0.51 4.01 4.39 2ky9A8 GLY 43 H 0.02 0.26 0.03 -0.55 8.43 8.19 2ky9A8 GLY 43 HA2 0.01 0.11 0.49 -0.51 4.01 4.11 2ky9A8 GLY 43 HA3 0.02 -0.02 0.21 -0.51 4.01 3.71 2ky9A8 GLN 44 H 0.00 0.09 0.11 -0.55 8.47 8.12 2ky9A8 GLN 44 HA -0.01 0.02 0.44 -0.75 4.36 4.06 2ky9A8 GLN 44 HB2 -0.01 0.01 0.13 -0.04 2.15 2.23 2ky9A8 GLN 44 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2ky9A8 GLN 44 HG2 -0.03 0.16 -0.21 -0.04 2.40 2.27 2ky9A8 GLN 44 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2ky9A8 GLN 44 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2ky9A8 GLN 44 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2ky9A8 ARG 45 H -0.03 0.08 0.20 -0.55 8.46 8.15 2ky9A8 ARG 45 HA -0.07 0.04 0.46 -0.75 4.34 4.02 2ky9A8 ARG 45 HB2 -0.03 -0.00 0.17 -0.04 1.90 1.99 2ky9A8 ARG 45 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 2ky9A8 ARG 45 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.58 2ky9A8 ARG 45 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 2ky9A8 ARG 45 HD2 -0.04 -0.06 -0.24 -0.04 3.22 2.84 2ky9A8 ARG 45 HD3 -0.10 0.18 -0.25 -0.04 3.22 3.00 2ky9A8 VAL 46 H -0.25 0.46 0.37 -0.55 8.24 8.27 2ky9A8 VAL 46 HA -0.13 0.12 0.76 -0.75 4.13 4.12 2ky9A8 VAL 46 HB -1.02 -0.05 0.16 -0.04 2.12 1.17 2ky9A8 VAL 46 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 2ky9A8 VAL 46 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.78 2ky9A8 ASP 47 H -0.07 0.25 0.21 -0.55 8.40 8.24 2ky9A8 ASP 47 HA 0.00 0.06 0.99 -0.75 4.63 4.93 2ky9A8 ASP 47 HB2 -0.05 0.04 0.06 -0.04 2.71 2.72 2ky9A8 ASP 47 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 2ky9A8 HIS 48 H 0.19 0.14 0.15 -0.55 8.41 8.34 2ky9A8 HIS 48 HA -0.02 0.00 0.25 -0.75 4.63 4.11 2ky9A8 HIS 48 HB2 -0.05 0.13 -0.08 -0.04 3.26 3.23 2ky9A8 HIS 48 HB3 -0.07 -0.01 0.16 -0.04 3.20 3.23 2ky9A8 HIS 48 HD2 -0.02 -0.09 -0.02 -0.04 6.97 6.79 2ky9A8 HIS 48 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 2ky9A8 HIS 49 H 0.13 0.37 -0.09 -0.55 8.41 8.28 2ky9A8 HIS 49 HA 0.01 0.09 0.39 -0.75 4.63 4.36 2ky9A8 HIS 49 HB2 -0.01 0.01 -0.10 -0.04 3.26 3.13 2ky9A8 HIS 49 HB3 0.20 -0.08 -0.06 -0.04 3.20 3.21 2ky9A8 HIS 49 HD2 0.10 -0.07 -0.35 -0.04 6.97 6.61 2ky9A8 HIS 49 HE1 0.23 0.01 -0.06 -0.04 7.75 7.89 2ky9A8 LYS 50 H -0.55 0.26 0.21 -0.55 8.42 7.79 2ky9A8 LYS 50 HA -0.13 0.01 0.67 -0.75 4.32 4.12 2ky9A8 LYS 50 HB2 -1.84 -0.05 0.03 -0.04 1.87 -0.04 2ky9A8 LYS 50 HB3 -0.66 0.10 -0.16 -0.04 1.79 1.03 2ky9A8 LYS 50 HG2 -0.42 0.12 0.02 -0.04 1.46 1.13 2ky9A8 LYS 50 HG3 -0.61 -0.03 -0.07 -0.04 1.46 0.71 2ky9A8 LYS 50 HD2 -0.45 0.01 -0.04 -0.04 1.69 1.16 2ky9A8 LYS 50 HD3 -1.56 -0.07 -0.08 -0.04 1.68 -0.07 2ky9A8 LYS 50 HE2 -0.37 -0.04 -0.07 -0.04 2.99 2.48 2ky9A8 LYS 50 HE3 -0.74 -0.02 -0.11 -0.04 2.99 2.07 2ky9A8 TRP 51 H 0.24 0.15 0.15 -0.55 7.97 7.97 2ky9A8 TRP 51 HA 0.13 0.11 0.42 -0.75 4.62 4.53 2ky9A8 TRP 51 HB2 0.23 -0.04 0.02 -0.04 3.23 3.40 2ky9A8 TRP 51 HB3 0.09 0.04 -0.12 -0.04 3.23 3.19 2ky9A8 TRP 51 HD1 0.17 0.30 -0.09 -0.04 7.22 7.56 2ky9A8 TRP 51 HE1 0.24 -0.01 -0.06 -0.04 10.20 10.33 2ky9A8 TRP 51 HE3 0.02 0.05 -0.14 -0.04 7.59 7.49 2ky9A8 TRP 51 HZ2 0.06 0.00 -0.07 -0.04 7.44 7.38 2ky9A8 TRP 51 HZ3 0.00 0.07 -0.14 -0.04 7.13 7.02 2ky9A8 TRP 51 HH2 0.02 0.02 -0.09 -0.04 7.19 7.11 2ky9A8 VAL 52 H 0.31 0.44 0.19 -0.55 8.24 8.64 2ky9A8 VAL 52 HA 0.32 0.12 0.74 -0.75 4.13 4.57 2ky9A8 VAL 52 HB 0.15 -0.01 -0.00 -0.04 2.12 2.22 2ky9A8 VAL 52 HG13 0.15 0.00 -0.23 -0.04 0.97 0.86 2ky9A8 VAL 52 HG23 0.21 0.03 -0.10 -0.04 0.95 1.05 2ky9A8 ILE 53 H 0.18 0.12 0.12 -0.55 8.25 8.11 2ky9A8 ILE 53 HA 0.03 0.28 1.03 -0.75 4.18 4.77 2ky9A8 ILE 53 HB -0.19 -0.01 0.14 -0.04 1.89 1.79 2ky9A8 ILE 53 HG12 0.04 0.01 -0.04 -0.04 1.49 1.47 2ky9A8 ILE 53 HG13 -0.01 -0.21 -0.15 -0.04 1.21 0.80 2ky9A8 ILE 53 HG23 -0.41 0.02 -0.29 -0.04 0.93 0.21 2ky9A8 ILE 53 HD13 -0.60 0.03 -0.09 -0.04 0.88 0.17 2ky9A8 GLN 54 H -0.00 0.39 0.24 -0.55 8.47 8.56 2ky9A8 GLN 54 HA 0.30 0.10 0.44 -0.75 4.36 4.45 2ky9A8 GLN 54 HB2 0.10 0.05 0.19 -0.04 2.15 2.45 2ky9A8 GLN 54 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 2ky9A8 GLN 54 HG2 0.05 0.03 -0.02 -0.04 2.40 2.42 2ky9A8 GLN 54 HG3 0.07 0.01 -0.17 -0.04 2.39 2.25 2ky9A8 GLN 54 HE21 0.05 -0.06 -0.15 -0.04 6.97 6.77 2ky9A8 GLN 54 HE22 0.07 0.54 -0.05 -0.04 7.69 8.21 2ky9A8 GLU 55 H 0.03 0.08 -0.11 -0.55 8.60 8.06 2ky9A8 GLU 55 HA 0.05 0.17 0.33 -0.75 4.29 4.08 2ky9A8 GLU 55 HB2 0.06 0.07 0.08 -0.04 2.09 2.25 2ky9A8 GLU 55 HB3 0.05 0.01 0.05 -0.04 1.99 2.05 2ky9A8 GLU 55 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 2ky9A8 GLU 55 HG3 0.01 -0.14 -0.03 -0.04 2.34 2.14 2ky9A8 GLU 56 H 0.09 0.17 -0.63 -0.55 8.60 7.68 2ky9A8 GLU 56 HA 0.08 0.10 0.50 -0.75 4.29 4.22 2ky9A8 GLU 56 HB2 0.18 -0.09 0.07 -0.04 2.09 2.20 2ky9A8 GLU 56 HB3 0.12 0.27 0.13 -0.04 1.99 2.47 2ky9A8 GLU 56 HG2 0.08 -0.01 0.08 -0.04 2.34 2.45 2ky9A8 GLU 56 HG3 0.14 0.00 0.04 -0.04 2.34 2.48 2ky9A8 ILE 57 H 0.05 0.34 -0.16 -0.55 8.25 7.94 2ky9A8 ILE 57 HA -0.01 0.05 0.51 -0.75 4.18 3.97 2ky9A8 ILE 57 HB -0.00 0.12 0.13 -0.04 1.89 2.10 2ky9A8 ILE 57 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.26 2ky9A8 ILE 57 HG13 0.06 0.06 -0.05 -0.04 1.21 1.24 2ky9A8 ILE 57 HG23 -0.06 -0.04 -0.13 -0.04 0.93 0.66 2ky9A8 ILE 57 HD13 -0.10 -0.00 -0.16 -0.04 0.88 0.58 2ky9A8 LYS 58 H -0.02 0.33 0.28 -0.55 8.42 8.46 2ky9A8 LYS 58 HA -0.00 0.13 0.53 -0.75 4.32 4.23 2ky9A8 LYS 58 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 2ky9A8 LYS 58 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 2ky9A8 LYS 58 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 2ky9A8 LYS 58 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2ky9A8 LYS 58 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 2ky9A8 LYS 58 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 2ky9A8 LYS 58 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2ky9A8 LYS 58 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 2ky9A8 ASP 59 H -0.03 0.08 0.02 -0.55 8.40 7.92 2ky9A8 ASP 59 HA -0.02 0.13 0.32 -0.75 4.63 4.31 2ky9A8 ASP 59 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 2ky9A8 ASP 59 HB3 -0.03 0.12 0.11 -0.04 2.70 2.85 2ky9A8 ALA 60 H -0.02 0.10 -0.80 -0.55 8.40 7.14 2ky9A8 ALA 60 HA -0.03 0.01 0.38 -0.75 4.34 3.95 2ky9A8 ALA 60 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2ky9A8 GLY 61 H 0.00 0.24 -0.09 -0.55 8.43 8.03 2ky9A8 GLY 61 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 2ky9A8 GLY 61 HA3 -0.00 0.13 0.22 -0.51 4.01 3.85 2ky9A8 ASP 62 H 0.02 0.04 -0.36 -0.55 8.40 7.55 2ky9A8 ASP 62 HA 0.02 -0.04 0.20 -0.75 4.63 4.06 2ky9A8 ASP 62 HB2 0.01 0.21 -0.02 -0.04 2.71 2.87 2ky9A8 ASP 62 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 2ky9A8 LYS 63 H 0.02 0.35 -0.42 -0.55 8.42 7.81 2ky9A8 LYS 63 HA 0.02 0.11 0.78 -0.75 4.32 4.48 2ky9A8 LYS 63 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 2ky9A8 LYS 63 HB3 0.01 0.04 -0.04 -0.04 1.79 1.75 2ky9A8 LYS 63 HG2 -0.00 0.26 0.06 -0.04 1.46 1.74 2ky9A8 LYS 63 HG3 -0.00 -0.08 -0.32 -0.04 1.46 1.02 2ky9A8 LYS 63 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2ky9A8 LYS 63 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2ky9A8 LYS 63 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2ky9A8 LYS 63 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 2ky9A8 THR 64 H 0.03 0.14 0.08 -0.55 8.28 7.98 2ky9A8 THR 64 HA 0.13 0.01 0.54 -0.75 4.39 4.32 2ky9A8 THR 64 HB 0.04 0.00 0.12 -0.04 4.32 4.45 2ky9A8 THR 64 HG23 0.09 0.00 -0.17 -0.04 1.22 1.10 2ky9A8 LEU 65 H 0.14 0.12 0.16 -0.55 8.37 8.24 2ky9A8 LEU 65 HA -0.06 0.09 0.53 -0.75 4.35 4.16 2ky9A8 LEU 65 HB2 -0.88 -0.08 0.09 -0.04 1.64 0.73 2ky9A8 LEU 65 HB3 -0.34 0.01 -0.05 -0.04 1.64 1.22 2ky9A8 LEU 65 HG -0.12 0.13 0.05 -0.04 1.64 1.66 2ky9A8 LEU 65 HD13 -0.31 -0.04 -0.11 -0.04 0.93 0.43 2ky9A8 LEU 65 HD23 -0.08 0.05 -0.12 -0.04 0.89 0.69 2ky9A8 GLN 66 H -0.03 0.16 0.14 -0.55 8.47 8.20 2ky9A8 GLN 66 HA 0.05 0.15 0.65 -0.75 4.36 4.45 2ky9A8 GLN 66 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 2ky9A8 GLN 66 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2ky9A8 GLN 66 HG2 0.05 -0.02 -0.20 -0.04 2.40 2.19 2ky9A8 GLN 66 HG3 0.04 0.16 -0.35 -0.04 2.39 2.20 2ky9A8 GLN 66 HE21 0.03 0.07 -0.02 -0.04 6.97 7.00 2ky9A8 GLN 66 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2ky9A8 PRO 67 HA 0.00 0.39 0.49 -0.51 4.44 4.82 2ky9A8 PRO 67 HB2 0.01 -0.02 0.12 -0.04 2.28 2.35 2ky9A8 PRO 67 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 2ky9A8 PRO 67 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 2ky9A8 PRO 67 HG3 0.02 0.10 -0.11 -0.04 2.03 2.00 2ky9A8 PRO 67 HD2 0.03 0.09 0.17 -0.04 3.68 3.92 2ky9A8 PRO 67 HD3 0.05 0.06 0.02 -0.04 3.65 3.73 2ky9A8 GLY 68 H -0.01 0.23 0.21 -0.55 8.43 8.32 2ky9A8 GLY 68 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2ky9A8 GLY 68 HA3 -0.00 0.19 0.74 -0.51 4.01 4.42 2ky9A8 ASP 69 H -0.02 0.44 0.11 -0.55 8.40 8.37 2ky9A8 ASP 69 HA -0.03 0.16 0.74 -0.75 4.63 4.75 2ky9A8 ASP 69 HB2 -0.07 0.02 0.15 -0.04 2.71 2.77 2ky9A8 ASP 69 HB3 -0.07 0.01 -0.05 -0.04 2.70 2.54 2ky9A8 GLN 70 H -0.02 0.29 0.14 -0.55 8.47 8.34 2ky9A8 GLN 70 HA -0.02 0.22 0.95 -0.75 4.36 4.76 2ky9A8 GLN 70 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 2ky9A8 GLN 70 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 2ky9A8 GLN 70 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 2ky9A8 GLN 70 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 2ky9A8 GLN 70 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 2ky9A8 GLN 70 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2ky9A8 VAL 71 H -0.03 0.58 0.22 -0.55 8.24 8.46 2ky9A8 VAL 71 HA -0.04 0.14 0.77 -0.75 4.13 4.25 2ky9A8 VAL 71 HB -0.07 -0.11 -0.03 -0.04 2.12 1.87 2ky9A8 VAL 71 HG13 -0.10 0.04 -0.35 -0.04 0.97 0.52 2ky9A8 VAL 71 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.61 2ky9A8 ILE 72 H -0.04 0.07 0.17 -0.55 8.25 7.90 2ky9A8 ILE 72 HA -0.06 0.33 0.95 -0.75 4.18 4.65 2ky9A8 ILE 72 HB -0.04 -0.09 0.08 -0.04 1.89 1.80 2ky9A8 ILE 72 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.24 2ky9A8 ILE 72 HG13 -0.03 0.04 -0.05 -0.04 1.21 1.14 2ky9A8 ILE 72 HG23 -0.05 0.05 -0.14 -0.04 0.93 0.76 2ky9A8 ILE 72 HD13 -0.03 0.05 -0.18 -0.04 0.88 0.68 2ky9A8 LEU 73 H -0.11 0.42 0.22 -0.55 8.37 8.35 2ky9A8 LEU 73 HA -0.08 -0.01 0.54 -0.75 4.35 4.04 2ky9A8 LEU 73 HB2 -0.23 0.11 0.24 -0.04 1.64 1.72 2ky9A8 LEU 73 HB3 -0.19 0.11 0.05 -0.04 1.64 1.57 2ky9A8 LEU 73 HG -0.24 0.10 0.01 -0.04 1.64 1.47 2ky9A8 LEU 73 HD13 -0.69 0.00 -0.08 -0.04 0.93 0.13 2ky9A8 LEU 73 HD23 -0.10 -0.03 -0.19 -0.04 0.89 0.53 2ky9A8 GLU 74 H -0.04 0.23 0.31 -0.55 8.60 8.56 2ky9A8 GLU 74 HA -0.03 0.10 0.76 -0.75 4.29 4.36 2ky9A8 GLU 74 HB2 -0.00 0.32 0.22 -0.04 2.09 2.59 2ky9A8 GLU 74 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2ky9A8 GLU 74 HG2 -0.02 -0.14 0.07 -0.04 2.34 2.20 2ky9A8 GLU 74 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.32 2ky9A8 ALA 75 H -0.03 0.04 0.15 -0.55 8.40 8.01 2ky9A8 ALA 75 HA -0.02 0.20 0.80 -0.75 4.34 4.57 2ky9A8 ALA 75 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 2ky9A8 SER 76 H -0.01 0.28 0.08 -0.55 8.46 8.26 2ky9A8 SER 76 HA -0.16 0.08 0.56 -0.75 4.49 4.22 2ky9A8 SER 76 HB2 -0.05 0.19 0.10 -0.04 3.95 4.15 2ky9A8 SER 76 HB3 -0.08 0.05 -0.24 -0.04 3.93 3.62 2ky9A8 HIS 77 H -0.10 0.18 0.04 -0.55 8.41 7.98 2ky9A8 HIS 77 HA 0.02 0.19 0.70 -0.75 4.63 4.79 2ky9A8 HIS 77 HB2 0.21 -0.01 0.02 -0.04 3.26 3.45 2ky9A8 HIS 77 HB3 0.10 0.04 0.15 -0.04 3.20 3.45 2ky9A8 HIS 77 HD2 0.00 0.00 -0.29 -0.04 6.97 6.64 2ky9A8 HIS 77 HE1 0.14 0.03 -0.22 -0.04 7.75 7.66 2ky9A8 MET 78 H 0.05 0.07 -0.31 -0.55 8.47 7.73 2ky9A8 MET 78 HA 0.06 0.11 0.34 -0.75 4.52 4.27 2ky9A8 MET 78 HB2 0.06 0.04 0.05 -0.04 2.15 2.26 2ky9A8 MET 78 HB3 0.10 0.21 0.02 -0.04 2.03 2.32 2ky9A8 MET 78 HG2 0.09 -0.13 -0.27 -0.04 2.63 2.29 2ky9A8 MET 78 HG3 0.06 -0.10 -0.27 -0.04 2.56 2.20 2ky9A8 MET 78 HE3 0.12 -0.01 -0.10 -0.04 2.10 2.07 2ky9A8 LYS 79 H 0.03 0.20 0.10 -0.55 8.42 8.20 2ky9A8 LYS 79 HA 0.00 0.05 0.54 -0.75 4.32 4.16 2ky9A8 LYS 79 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 2ky9A8 LYS 79 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2ky9A8 LYS 79 HG2 0.00 0.02 -0.12 -0.04 1.46 1.33 2ky9A8 LYS 79 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2ky9A8 LYS 79 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 2ky9A8 LYS 79 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2ky9A8 LYS 79 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2ky9A8 LYS 79 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2ky9A8 GLY 80 H -0.01 0.21 0.16 -0.55 8.43 8.24 2ky9A8 GLY 80 HA2 -0.00 0.10 0.35 -0.51 4.01 3.95 2ky9A8 GLY 80 HA3 0.01 0.13 0.70 -0.51 4.01 4.34 2ky9A8 MET 81 H -0.01 0.26 -0.43 -0.55 8.47 7.74 2ky9A8 MET 81 HA -0.16 0.06 0.45 -0.75 4.52 4.12 2ky9A8 MET 81 HB2 -0.03 0.02 -0.02 -0.04 2.15 2.08 2ky9A8 MET 81 HB3 -0.09 0.14 0.13 -0.04 2.03 2.17 2ky9A8 MET 81 HG2 -0.35 0.15 -0.13 -0.04 2.63 2.25 2ky9A8 MET 81 HG3 -0.84 0.02 -0.02 -0.04 2.56 1.67 2ky9A8 MET 81 HE3 -0.49 0.07 -0.15 -0.04 2.10 1.48 2ky9A8 LYS 82 H -0.07 0.03 -0.04 -0.55 8.42 7.78 2ky9A8 LYS 82 HA -0.10 0.22 0.46 -0.75 4.32 4.14 2ky9A8 LYS 82 HB2 -0.05 -0.00 -0.05 -0.04 1.87 1.72 2ky9A8 LYS 82 HB3 -0.04 -0.13 0.09 -0.04 1.79 1.68 2ky9A8 LYS 82 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2ky9A8 LYS 82 HG3 -0.03 0.00 -0.21 -0.04 1.46 1.17 2ky9A8 LYS 82 HD2 -0.05 0.12 0.08 -0.04 1.69 1.80 2ky9A8 LYS 82 HD3 -0.04 0.14 -0.09 -0.04 1.68 1.64 2ky9A8 LYS 82 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2ky9A8 LYS 82 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2ky9A8 GLY 83 H -0.09 0.46 0.28 -0.55 8.43 8.54 2ky9A8 GLY 83 HA2 -0.05 0.00 0.33 -0.51 4.01 3.78 2ky9A8 GLY 83 HA3 -0.04 0.10 0.55 -0.51 4.01 4.11 2ky9A8 ALA 84 H -0.12 0.31 -0.25 -0.55 8.40 7.79 2ky9A8 ALA 84 HA -0.03 0.10 0.63 -0.75 4.34 4.29 2ky9A8 ALA 84 HB3 -0.10 0.05 0.03 -0.04 1.41 1.35 2ky9A8 THR 85 H 0.00 0.18 0.20 -0.55 8.28 8.12 2ky9A8 THR 85 HA -0.02 0.11 0.70 -0.75 4.39 4.42 2ky9A8 THR 85 HB 0.02 -0.04 0.22 -0.04 4.32 4.47 2ky9A8 THR 85 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2ky9A8 ALA 86 H -0.02 0.66 0.44 -0.55 8.40 8.93 2ky9A8 ALA 86 HA 0.13 0.26 0.75 -0.75 4.34 4.72 2ky9A8 ALA 86 HB3 -0.01 -0.04 -0.05 -0.04 1.41 1.27 2ky9A8 GLU 87 H 0.06 0.38 0.33 -0.55 8.60 8.83 2ky9A8 GLU 87 HA -0.01 0.24 0.74 -0.75 4.29 4.51 2ky9A8 GLU 87 HB2 0.02 0.06 -0.13 -0.04 2.09 1.99 2ky9A8 GLU 87 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2ky9A8 GLU 87 HG2 -0.00 0.00 -0.27 -0.04 2.34 2.03 2ky9A8 GLU 87 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 2ky9A8 ILE 88 H -0.03 0.55 0.08 -0.55 8.25 8.30 2ky9A8 ILE 88 HA -0.00 0.04 0.41 -0.75 4.18 3.87 2ky9A8 ILE 88 HB -0.04 -0.03 -0.07 -0.04 1.89 1.71 2ky9A8 ILE 88 HG12 -0.11 0.27 0.05 -0.04 1.49 1.67 2ky9A8 ILE 88 HG13 -0.20 -0.05 -0.18 -0.04 1.21 0.73 2ky9A8 ILE 88 HG23 0.03 0.02 -0.44 -0.04 0.93 0.50 2ky9A8 ILE 88 HD13 -0.27 -0.02 -0.17 -0.04 0.88 0.38 2ky9A8 ASP 89 H -0.00 0.35 0.56 -0.55 8.40 8.76 2ky9A8 ASP 89 HA -0.03 0.04 0.52 -0.75 4.63 4.40 2ky9A8 ASP 89 HB2 -0.06 -0.05 -0.00 -0.04 2.71 2.56 2ky9A8 ASP 89 HB3 -0.13 0.08 -0.09 -0.04 2.70 2.52 2ky9A8 SER 90 H 0.00 0.47 0.17 -0.55 8.46 8.55 2ky9A8 SER 90 HA 0.01 0.13 0.63 -0.75 4.49 4.51 2ky9A8 SER 90 HB2 -0.03 -0.07 -0.04 -0.04 3.95 3.77 2ky9A8 SER 90 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2ky9A8 ALA 91 H 0.06 0.22 0.15 -0.55 8.40 8.29 2ky9A8 ALA 91 HA 0.21 0.09 0.90 -0.75 4.34 4.78 2ky9A8 ALA 91 HB3 0.14 0.03 0.05 -0.04 1.41 1.60 2ky9A8 GLU 92 H -0.03 0.31 0.11 -0.55 8.60 8.44 2ky9A8 GLU 92 HA 0.00 0.14 0.72 -0.75 4.29 4.40 2ky9A8 GLU 92 HB2 0.10 0.02 -0.17 -0.04 2.09 2.00 2ky9A8 GLU 92 HB3 0.15 0.21 0.04 -0.04 1.99 2.35 2ky9A8 GLU 92 HG2 0.13 -0.00 -0.07 -0.04 2.34 2.35 2ky9A8 GLU 92 HG3 -0.01 -0.07 -0.21 -0.04 2.34 2.01 2ky9A8 LYS 93 H -0.05 0.24 0.06 -0.55 8.42 8.11 2ky9A8 LYS 93 HA -0.16 -0.01 1.00 -0.75 4.32 4.40 2ky9A8 LYS 93 HB2 -0.10 0.04 -0.05 -0.04 1.87 1.72 2ky9A8 LYS 93 HB3 -0.10 -0.00 -0.07 -0.04 1.79 1.58 2ky9A8 LYS 93 HG2 -0.06 0.02 0.15 -0.04 1.46 1.53 2ky9A8 LYS 93 HG3 -0.05 0.03 0.00 -0.04 1.46 1.40 2ky9A8 LYS 93 HD2 -0.03 -0.09 0.09 -0.04 1.69 1.62 2ky9A8 LYS 93 HD3 -0.03 0.05 0.02 -0.04 1.68 1.68 2ky9A8 LYS 93 HE2 -0.05 -0.07 -0.27 -0.04 2.99 2.57 2ky9A8 LYS 93 HE3 -0.01 0.07 -0.09 -0.04 2.99 2.91 2ky9A8 THR 94 H -0.21 0.24 0.19 -0.55 8.28 7.96 2ky9A8 THR 94 HA -0.16 0.17 0.85 -0.75 4.39 4.50 2ky9A8 THR 94 HB -0.16 0.05 -0.10 -0.04 4.32 4.07 2ky9A8 THR 94 HG23 -0.50 -0.00 -0.12 -0.04 1.22 0.56 2ky9A8 THR 95 H -0.19 0.11 0.18 -0.55 8.28 7.82 2ky9A8 THR 95 HA -0.31 0.07 0.60 -0.75 4.39 4.00 2ky9A8 THR 95 HB -0.17 -0.09 0.18 -0.04 4.32 4.20 2ky9A8 THR 95 HG23 -0.43 0.03 -0.16 -0.04 1.22 0.62 2ky9A8 VAL 96 H -0.47 0.66 0.46 -0.55 8.24 8.34 2ky9A8 VAL 96 HA -0.31 0.22 0.80 -0.75 4.13 4.09 2ky9A8 VAL 96 HB -0.21 -0.06 -0.08 -0.04 2.12 1.73 2ky9A8 VAL 96 HG13 -0.53 0.02 -0.29 -0.04 0.97 0.14 2ky9A8 VAL 96 HG23 -0.98 -0.01 -0.01 -0.04 0.95 -0.09 2ky9A8 TYR 97 H 0.24 0.57 0.36 -0.55 8.29 8.91 2ky9A8 TYR 97 HA 0.34 0.16 0.97 -0.75 4.56 5.28 2ky9A8 TYR 97 HB2 0.14 -0.03 -0.03 -0.04 3.06 3.10 2ky9A8 TYR 97 HB3 0.15 0.07 -0.01 -0.04 2.98 3.15 2ky9A8 TYR 97 HD2 0.07 0.07 -0.10 -0.04 7.15 7.14 2ky9A8 TYR 97 HE2 -0.00 0.06 -0.06 -0.04 6.85 6.81 2ky9A8 MET 98 H 0.45 0.40 0.21 -0.55 8.47 8.99 2ky9A8 MET 98 HA -0.04 0.47 0.91 -0.75 4.52 5.11 2ky9A8 MET 98 HB2 -0.21 -0.00 -0.00 -0.04 2.15 1.90 2ky9A8 MET 98 HB3 0.13 -0.09 0.10 -0.04 2.03 2.12 2ky9A8 MET 98 HG2 0.00 -0.09 -0.32 -0.04 2.63 2.19 2ky9A8 MET 98 HG3 -0.16 0.14 -0.37 -0.04 2.56 2.13 2ky9A8 MET 98 HE3 0.08 -0.02 -0.16 -0.04 2.10 1.96 2ky9A8 VAL 99 H 0.15 0.51 0.16 -0.55 8.24 8.51 2ky9A8 VAL 99 HA 0.12 0.22 1.03 -0.75 4.13 4.74 2ky9A8 VAL 99 HB 0.16 -0.02 -0.07 -0.04 2.12 2.14 2ky9A8 VAL 99 HG13 0.12 -0.00 -0.34 -0.04 0.97 0.70 2ky9A8 VAL 99 HG23 0.27 0.01 -0.13 -0.04 0.95 1.06 2ky9A8 ASP 100 H 0.10 0.57 0.35 -0.55 8.40 8.87 2ky9A8 ASP 100 HA -0.02 0.20 0.99 -0.75 4.63 5.05 2ky9A8 ASP 100 HB2 0.01 -0.08 0.08 -0.04 2.71 2.68 2ky9A8 ASP 100 HB3 0.03 0.03 0.20 -0.04 2.70 2.91 2ky9A8 TYR 101 H -0.27 0.65 0.29 -0.55 8.29 8.41 2ky9A8 TYR 101 HA -0.02 0.31 0.79 -0.75 4.56 4.89 2ky9A8 TYR 101 HB2 -0.03 0.02 -0.15 -0.04 3.06 2.87 2ky9A8 TYR 101 HB3 -0.03 -0.08 -0.27 -0.04 2.98 2.57 2ky9A8 TYR 101 HD2 -0.05 -0.01 -0.44 -0.04 7.15 6.61 2ky9A8 TYR 101 HE2 -0.30 -0.04 -0.16 -0.04 6.85 6.31 2ky9A8 THR 102 H 0.17 0.29 0.10 -0.55 8.28 8.30 2ky9A8 THR 102 HA -0.04 0.18 0.88 -0.75 4.39 4.67 2ky9A8 THR 102 HB 0.04 -0.01 0.02 -0.04 4.32 4.32 2ky9A8 THR 102 HG23 0.01 0.04 -0.41 -0.04 1.22 0.81 2ky9A8 SER 103 H 0.04 0.57 0.14 -0.55 8.46 8.66 2ky9A8 SER 103 HA 0.13 0.19 0.45 -0.75 4.49 4.51 2ky9A8 SER 103 HB2 0.09 0.07 0.07 -0.04 3.95 4.14 2ky9A8 SER 103 HB3 0.04 -0.13 0.20 -0.04 3.93 4.00 2ky9A8 THR 104 H 0.05 0.63 0.32 -0.55 8.28 8.73 2ky9A8 THR 104 HA 0.03 0.09 0.40 -0.75 4.39 4.15 2ky9A8 THR 104 HB 0.02 0.01 0.00 -0.04 4.32 4.31 2ky9A8 THR 104 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 2ky9A8 THR 105 H 0.03 0.02 -0.04 -0.55 8.28 7.74 2ky9A8 THR 105 HA 0.02 0.19 0.49 -0.75 4.39 4.33 2ky9A8 THR 105 HB 0.02 0.07 -0.02 -0.04 4.32 4.35 2ky9A8 THR 105 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2ky9A8 SER 106 H 0.03 -0.07 -0.07 -0.55 8.46 7.80 2ky9A8 SER 106 HA 0.01 0.13 0.31 -0.75 4.49 4.19 2ky9A8 SER 106 HB2 0.02 -0.12 0.13 -0.04 3.95 3.93 2ky9A8 SER 106 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2ky9A8 GLY 107 H 0.02 0.29 -0.25 -0.55 8.43 7.94 2ky9A8 GLY 107 HA2 0.01 0.13 0.23 -0.51 4.01 3.87 2ky9A8 GLY 107 HA3 0.00 0.14 0.64 -0.51 4.01 4.29 2ky9A8 GLU 108 H 0.00 -0.08 -0.21 -0.55 8.60 7.77 2ky9A8 GLU 108 HA -0.02 0.12 0.44 -0.75 4.29 4.07 2ky9A8 GLU 108 HB2 -0.01 0.07 -0.01 -0.04 2.09 2.10 2ky9A8 GLU 108 HB3 -0.01 -0.13 0.07 -0.04 1.99 1.88 2ky9A8 GLU 108 HG2 -0.06 -0.00 -0.45 -0.04 2.34 1.79 2ky9A8 GLU 108 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.26 2ky9A8 LYS 109 H -0.04 0.18 0.15 -0.55 8.42 8.16 2ky9A8 LYS 109 HA -0.09 0.16 0.80 -0.75 4.32 4.43 2ky9A8 LYS 109 HB2 -0.05 -0.03 0.20 -0.04 1.87 1.95 2ky9A8 LYS 109 HB3 -0.06 0.01 0.02 -0.04 1.79 1.72 2ky9A8 LYS 109 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2ky9A8 LYS 109 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.37 2ky9A8 LYS 109 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2ky9A8 LYS 109 HD3 -0.02 -0.00 -0.13 -0.04 1.68 1.49 2ky9A8 LYS 109 HE2 -0.03 -0.10 0.13 -0.04 2.99 2.95 2ky9A8 LYS 109 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 2ky9A8 VAL 110 H -0.33 0.41 0.27 -0.55 8.24 8.05 2ky9A8 VAL 110 HA -0.19 0.07 0.65 -0.75 4.13 3.91 2ky9A8 VAL 110 HB -1.34 -0.04 0.06 -0.04 2.12 0.77 2ky9A8 VAL 110 HG13 -0.17 0.00 -0.13 -0.04 0.97 0.63 2ky9A8 VAL 110 HG23 -0.16 0.01 -0.09 -0.04 0.95 0.67 2ky9A8 LYS 111 H -0.12 0.19 0.21 -0.55 8.42 8.15 2ky9A8 LYS 111 HA -0.09 0.08 0.86 -0.75 4.32 4.41 2ky9A8 LYS 111 HB2 -0.04 -0.00 0.05 -0.04 1.87 1.83 2ky9A8 LYS 111 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.71 2ky9A8 LYS 111 HG2 -0.06 -0.00 0.14 -0.04 1.46 1.49 2ky9A8 LYS 111 HG3 -0.05 0.01 -0.07 -0.04 1.46 1.32 2ky9A8 LYS 111 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 2ky9A8 LYS 111 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 2ky9A8 LYS 111 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2ky9A8 LYS 111 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ky9A8 ASN 112 H -0.03 0.14 0.13 -0.55 8.53 8.23 2ky9A8 ASN 112 HA -0.04 0.01 0.20 -0.75 4.76 4.17 2ky9A8 ASN 112 HB2 -0.07 0.13 -0.12 -0.04 2.88 2.79 2ky9A8 ASN 112 HB3 -0.09 -0.01 0.12 -0.04 2.79 2.77 2ky9A8 ASN 112 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 2ky9A8 ASN 112 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2ky9A8 HIS 113 H 0.06 0.36 -0.13 -0.55 8.41 8.16 2ky9A8 HIS 113 HA -0.11 0.05 0.29 -0.75 4.63 4.10 2ky9A8 HIS 113 HB2 0.05 0.00 -0.08 -0.04 3.26 3.20 2ky9A8 HIS 113 HB3 0.17 0.01 0.08 -0.04 3.20 3.42 2ky9A8 HIS 113 HD2 0.08 -0.06 -0.28 -0.04 6.97 6.67 2ky9A8 HIS 113 HE1 -0.04 -0.02 -0.07 -0.04 7.75 7.57 2ky9A8 LYS 114 H -0.59 0.21 0.23 -0.55 8.42 7.72 2ky9A8 LYS 114 HA -0.68 0.12 0.85 -0.75 4.32 3.86 2ky9A8 LYS 114 HB2 -0.73 0.00 0.10 -0.04 1.87 1.20 2ky9A8 LYS 114 HB3 -2.15 -0.05 -0.01 -0.04 1.79 -0.45 2ky9A8 LYS 114 HG2 -1.45 -0.02 -0.12 -0.04 1.46 -0.18 2ky9A8 LYS 114 HG3 -0.62 0.24 -0.27 -0.04 1.46 0.77 2ky9A8 LYS 114 HD2 -0.52 0.01 -0.03 -0.04 1.69 1.11 2ky9A8 LYS 114 HD3 -1.24 -0.06 -0.07 -0.04 1.68 0.26 2ky9A8 LYS 114 HE2 -0.25 -0.02 -0.06 -0.04 2.99 2.62 2ky9A8 LYS 114 HE3 -0.54 -0.05 -0.09 -0.04 2.99 2.27 2ky9A8 TRP 115 H 0.07 0.12 0.19 -0.55 7.97 7.80 2ky9A8 TRP 115 HA -0.06 0.21 0.41 -0.75 4.62 4.42 2ky9A8 TRP 115 HB2 0.12 0.01 -0.02 -0.04 3.23 3.30 2ky9A8 TRP 115 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.06 2ky9A8 TRP 115 HD1 0.10 0.21 -0.13 -0.04 7.22 7.35 2ky9A8 TRP 115 HE1 -0.05 -0.04 -0.10 -0.04 10.20 9.97 2ky9A8 TRP 115 HE3 -0.05 0.06 -0.50 -0.04 7.59 7.06 2ky9A8 TRP 115 HZ2 -0.37 -0.00 -0.10 -0.04 7.44 6.92 2ky9A8 TRP 115 HZ3 -0.01 -0.05 -0.29 -0.04 7.13 6.73 2ky9A8 TRP 115 HH2 -0.94 0.01 -0.14 -0.04 7.19 6.08 2ky9A8 VAL 116 H 0.36 0.40 0.24 -0.55 8.24 8.68 2ky9A8 VAL 116 HA 0.31 0.10 0.66 -0.75 4.13 4.45 2ky9A8 VAL 116 HB 0.22 0.07 -0.06 -0.04 2.12 2.30 2ky9A8 VAL 116 HG13 0.32 0.00 -0.17 -0.04 0.97 1.09 2ky9A8 VAL 116 HG23 0.27 0.02 -0.07 -0.04 0.95 1.13 2ky9A8 THR 117 H 0.03 0.13 0.10 -0.55 8.28 7.99 2ky9A8 THR 117 HA -0.16 0.44 0.81 -0.75 4.39 4.72 2ky9A8 THR 117 HB -0.24 -0.07 0.12 -0.04 4.32 4.09 2ky9A8 THR 117 HG23 -1.28 0.03 -0.15 -0.04 1.22 -0.23 2ky9A8 GLU 118 H 0.09 0.39 0.24 -0.55 8.60 8.78 2ky9A8 GLU 118 HA 0.12 0.10 0.49 -0.75 4.29 4.24 2ky9A8 GLU 118 HB2 0.39 0.08 0.11 -0.04 2.09 2.63 2ky9A8 GLU 118 HB3 0.09 -0.05 0.11 -0.04 1.99 2.11 2ky9A8 GLU 118 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 2ky9A8 GLU 118 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 2ky9A8 ASP 119 H 0.00 0.01 -0.15 -0.55 8.40 7.72 2ky9A8 ASP 119 HA 0.03 0.15 0.45 -0.75 4.63 4.50 2ky9A8 ASP 119 HB2 0.04 -0.06 0.01 -0.04 2.71 2.65 2ky9A8 ASP 119 HB3 0.05 0.07 0.03 -0.04 2.70 2.81 2ky9A8 GLU 120 H 0.07 0.05 -0.37 -0.55 8.60 7.81 2ky9A8 GLU 120 HA 0.07 0.16 0.68 -0.75 4.29 4.45 2ky9A8 GLU 120 HB2 0.13 -0.01 0.12 -0.04 2.09 2.29 2ky9A8 GLU 120 HB3 0.20 -0.05 0.01 -0.04 1.99 2.11 2ky9A8 GLU 120 HG2 0.15 0.01 0.11 -0.04 2.34 2.57 2ky9A8 GLU 120 HG3 0.16 0.09 -0.18 -0.04 2.34 2.37 2ky9A8 LEU 121 H 0.05 0.20 -0.40 -0.55 8.37 7.68 2ky9A8 LEU 121 HA 0.02 0.03 0.89 -0.75 4.35 4.53 2ky9A8 LEU 121 HB2 0.00 0.01 -0.00 -0.04 1.64 1.60 2ky9A8 LEU 121 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.48 2ky9A8 LEU 121 HG 0.09 0.16 -0.20 -0.04 1.64 1.64 2ky9A8 LEU 121 HD13 0.00 -0.02 -0.25 -0.04 0.93 0.62 2ky9A8 LEU 121 HD23 0.02 0.01 -0.17 -0.04 0.89 0.70 2ky9A8 SER 122 H 0.00 0.44 0.20 -0.55 8.46 8.55 2ky9A8 SER 122 HA 0.01 0.09 0.69 -0.75 4.49 4.52 2ky9A8 SER 122 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 2ky9A8 SER 122 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2ky9A8 ALA 123 H -0.01 0.14 0.11 -0.55 8.40 8.10 2ky9A8 ALA 123 HA -0.03 0.07 0.48 -0.75 4.34 4.10 2ky9A8 ALA 123 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2ky9A8 LYS 124 H -0.02 0.38 0.27 -0.55 8.42 8.49 2ky9A8 LYS 124 HA 0.00 0.10 0.48 -0.75 4.32 4.15 2ky9A8 LYS 124 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 2ky9A8 LYS 124 HB3 -0.02 0.01 0.25 -0.04 1.79 1.99 2ky9A8 LYS 124 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 2ky9A8 LYS 124 HG3 -0.02 -0.00 -0.04 -0.04 1.46 1.35 2ky9A8 LYS 124 HD2 -0.02 0.03 -0.11 -0.04 1.69 1.55 2ky9A8 LYS 124 HD3 -0.04 -0.00 -0.08 -0.04 1.68 1.51 2ky9A8 LYS 124 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.77 2ky9A8 LYS 124 HE3 -0.12 0.00 -0.11 -0.04 2.99 2.73 2ky9A8 LEU 125 H -0.00 0.43 0.34 -0.55 8.37 8.59 2ky9A8 LEU 125 HA -0.01 0.15 0.75 -0.75 4.35 4.49 2ky9A8 LEU 125 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 2ky9A8 LEU 125 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.60 2ky9A8 LEU 125 HG -0.01 -0.09 -0.42 -0.04 1.64 1.08 2ky9A8 LEU 125 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2ky9A8 LEU 125 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.85 2ky9A8 GLU 126 H -0.00 0.17 0.27 -0.55 8.60 8.49 2ky9A8 GLU 126 HA -0.05 0.16 0.71 -0.75 4.29 4.36 2ky9A8 GLU 126 HB2 -0.04 0.04 -0.13 -0.04 2.09 1.92 2ky9A8 GLU 126 HB3 -0.04 0.00 0.01 -0.04 1.99 1.93 2ky9A8 GLU 126 HG2 -0.25 -0.10 -0.06 -0.04 2.34 1.89 2ky9A8 GLU 126 HG3 -0.18 0.05 0.01 -0.04 2.34 2.18 2ky9A8 HIS 127 H -0.11 0.18 -0.03 -0.55 8.41 7.90 2ky9A8 HIS 127 HA -0.07 0.10 0.45 -0.75 4.63 4.35 2ky9A8 HIS 127 HB2 -0.04 0.10 -0.18 -0.04 3.26 3.10 2ky9A8 HIS 127 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.12 2ky9A8 HIS 127 HD2 0.00 -0.07 -0.17 -0.04 6.97 6.69 2ky9A8 HIS 127 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 2ky9A8 HIS 128 H -0.21 0.15 0.02 -0.55 8.41 7.83 2ky9A8 HIS 128 HA -0.06 0.10 0.82 -0.75 4.63 4.73 2ky9A8 HIS 128 HB2 -0.23 -0.02 0.02 -0.04 3.26 2.99 2ky9A8 HIS 128 HB3 -0.10 0.11 -0.07 -0.04 3.20 3.10 2ky9A8 HIS 128 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 2ky9A8 HIS 128 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2ky9A8 HIS 129 H 0.14 0.15 0.11 -0.55 8.41 8.27 2ky9A8 HIS 129 HA -0.14 0.15 0.56 -0.75 4.63 4.45 2ky9A8 HIS 129 HB2 0.02 0.03 0.09 -0.04 3.26 3.37 2ky9A8 HIS 129 HB3 0.04 -0.03 0.07 -0.04 3.20 3.23 2ky9A8 HIS 129 HD2 -0.10 -0.01 -0.05 -0.04 6.97 6.76 2ky9A8 HIS 129 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 2ky9A8 HIS 130 H 0.16 0.02 -0.08 -0.55 8.41 7.97 2ky9A8 HIS 130 HA -0.06 0.15 0.79 -0.75 4.63 4.75 2ky9A8 HIS 130 HB2 -0.04 -0.05 0.14 -0.04 3.26 3.28 2ky9A8 HIS 130 HB3 -0.03 0.07 0.02 -0.04 3.20 3.21 2ky9A8 HIS 130 HD2 -0.01 0.03 0.00 -0.04 6.97 6.94 2ky9A8 HIS 130 HE1 0.11 0.01 -0.03 -0.04 7.75 7.80 2ky9A8 HIS 131 H 0.13 0.18 0.01 -0.55 8.41 8.19 2ky9A8 HIS 131 HA 0.00 0.05 0.34 -0.75 4.63 4.27 2ky9A8 HIS 131 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.21 2ky9A8 HIS 131 HB3 -0.02 0.02 0.01 -0.04 3.20 3.17 2ky9A8 HIS 131 HD2 -0.15 0.08 -0.00 -0.04 6.97 6.85 2ky9A8 HIS 131 HE1 -0.14 -0.04 -0.02 -0.04 7.75 7.51 2ky9A8 HIS 132 H 0.13 0.11 0.05 -0.55 8.41 8.16 2ky9A8 HIS 132 HA -0.00 0.13 0.30 -0.75 4.63 4.31 2ky9A8 HIS 132 HB2 0.03 0.00 0.09 -0.04 3.26 3.34 2ky9A8 HIS 132 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 2ky9A8 HIS 132 HD2 -0.08 0.04 -0.11 -0.04 6.97 6.78 2ky9A8 HIS 132 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71