============================================================================= 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 6.103 1.348 0.210 -99.200 -91.000 TYR 28 0.840 -9.692 3.573 -3.560 -99.200 -91.000 TYR 33 0.840 -5.475 -1.232 9.942 -99.200 -91.000 TYR 37 0.840 3.173 -9.758 3.877 -99.200 -91.000 HIS 48 0.900 9.628 -2.382 10.086 -99.200 -91.000 HIS 49 0.900 3.288 -4.822 1.950 -99.200 -91.000 TRP 51 1.040 0.375 3.395 3.628 -99.200 -91.000 TRP6 51 1.020 0.386 3.813 5.952 -99.200 -91.000 HIS 77 0.900 -0.996 -4.950 -2.531 -99.200 -91.000 TYR 97 0.840 -4.424 10.565 -2.236 -99.200 -91.000 TYR 101 0.840 4.505 4.289 -10.152 -99.200 -91.000 HIS 113 0.900 2.386 0.583 -6.679 -99.200 -91.000 TRP 115 1.040 -4.494 -0.581 -0.899 -99.200 -91.000 TRP6 115 1.020 -6.318 0.516 -1.900 -99.200 -91.000 HIS 127 0.900 12.295 25.486 -9.464 -99.200 -91.000 HIS 128 0.900 9.260 19.967 -6.544 -99.200 -91.000 HIS 129 0.900 17.770 17.360 -11.744 -99.200 -91.000 HIS 130 0.900 15.564 11.839 -9.414 -99.200 -91.000 HIS 131 0.900 17.656 17.068 -3.339 -99.200 -91.000 HIS 132 0.900 22.522 12.783 -2.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ky9A3 MET 1 HA -0.04 -0.09 0.16 -0.75 4.52 3.80 2ky9A3 MET 1 HB2 -0.65 -0.05 -0.03 -0.04 2.15 1.38 2ky9A3 MET 1 HB3 -0.19 0.05 -0.11 -0.04 2.03 1.73 2ky9A3 MET 1 HG2 -0.33 -0.04 -0.04 -0.04 2.63 2.19 2ky9A3 MET 1 HG3 -0.39 -0.01 -0.11 -0.04 2.56 2.02 2ky9A3 MET 1 HE3 -0.09 -0.01 -0.07 -0.04 2.10 1.89 2ky9A3 LYS 2 H 0.01 0.06 0.02 -0.55 8.42 7.96 2ky9A3 LYS 2 HA 0.05 0.05 0.43 -0.75 4.32 4.11 2ky9A3 LYS 2 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 2ky9A3 LYS 2 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2ky9A3 LYS 2 HG2 0.02 0.16 0.02 -0.04 1.46 1.61 2ky9A3 LYS 2 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 2ky9A3 LYS 2 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 2ky9A3 LYS 2 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2ky9A3 LYS 2 HE2 0.00 -0.07 -0.10 -0.04 2.99 2.78 2ky9A3 LYS 2 HE3 0.01 0.20 -0.07 -0.04 2.99 3.09 2ky9A3 VAL 3 H 0.03 0.08 0.09 -0.55 8.24 7.89 2ky9A3 VAL 3 HA 0.04 0.22 0.49 -0.75 4.13 4.13 2ky9A3 VAL 3 HB 0.02 -0.04 0.11 -0.04 2.12 2.16 2ky9A3 VAL 3 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2ky9A3 VAL 3 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 2ky9A3 GLY 4 H 0.02 0.65 0.31 -0.55 8.43 8.86 2ky9A3 GLY 4 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2ky9A3 GLY 4 HA3 0.01 0.13 0.70 -0.51 4.01 4.35 2ky9A3 SER 5 H 0.00 0.33 -0.04 -0.55 8.46 8.21 2ky9A3 SER 5 HA -0.01 0.05 0.37 -0.75 4.49 4.14 2ky9A3 SER 5 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 2ky9A3 SER 5 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.89 2ky9A3 GLN 6 H -0.02 0.16 0.20 -0.55 8.47 8.26 2ky9A3 GLN 6 HA -0.01 0.23 0.86 -0.75 4.36 4.68 2ky9A3 GLN 6 HB2 -0.02 -0.00 0.24 -0.04 2.15 2.33 2ky9A3 GLN 6 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2ky9A3 GLN 6 HG2 -0.00 0.02 0.13 -0.04 2.40 2.50 2ky9A3 GLN 6 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2ky9A3 GLN 6 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2ky9A3 GLN 6 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2ky9A3 VAL 7 H -0.04 0.56 0.25 -0.55 8.24 8.47 2ky9A3 VAL 7 HA -0.09 0.08 0.92 -0.75 4.13 4.29 2ky9A3 VAL 7 HB -0.10 -0.05 -0.08 -0.04 2.12 1.85 2ky9A3 VAL 7 HG13 -0.11 -0.02 -0.34 -0.04 0.97 0.46 2ky9A3 VAL 7 HG23 -0.08 -0.00 -0.24 -0.04 0.95 0.59 2ky9A3 ILE 8 H -0.12 0.66 0.33 -0.55 8.25 8.57 2ky9A3 ILE 8 HA -0.07 0.21 0.91 -0.75 4.18 4.47 2ky9A3 ILE 8 HB -0.13 -0.02 0.05 -0.04 1.89 1.75 2ky9A3 ILE 8 HG12 -0.11 -0.05 -0.11 -0.04 1.49 1.18 2ky9A3 ILE 8 HG13 -0.07 0.01 -0.05 -0.04 1.21 1.06 2ky9A3 ILE 8 HG23 -0.05 0.03 -0.23 -0.04 0.93 0.64 2ky9A3 ILE 8 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 2ky9A3 ILE 9 H -0.12 0.55 0.19 -0.55 8.25 8.31 2ky9A3 ILE 9 HA -0.10 0.06 0.69 -0.75 4.18 4.08 2ky9A3 ILE 9 HB -0.23 0.26 0.22 -0.04 1.89 2.10 2ky9A3 ILE 9 HG12 -0.22 -0.05 -0.07 -0.04 1.49 1.12 2ky9A3 ILE 9 HG13 -0.24 0.10 0.04 -0.04 1.21 1.07 2ky9A3 ILE 9 HG23 -0.17 -0.04 -0.17 -0.04 0.93 0.51 2ky9A3 ILE 9 HD13 -0.87 -0.02 -0.06 -0.04 0.88 -0.11 2ky9A3 ASN 10 H -0.06 0.46 0.12 -0.55 8.53 8.50 2ky9A3 ASN 10 HA -0.06 0.05 0.43 -0.75 4.76 4.43 2ky9A3 ASN 10 HB2 -0.03 0.02 -0.22 -0.04 2.88 2.61 2ky9A3 ASN 10 HB3 -0.02 -0.04 -0.15 -0.04 2.79 2.54 2ky9A3 ASN 10 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 2ky9A3 ASN 10 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.54 2ky9A3 THR 11 H -0.04 0.22 0.14 -0.55 8.28 8.06 2ky9A3 THR 11 HA -0.08 0.14 0.63 -0.75 4.39 4.31 2ky9A3 THR 11 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 2ky9A3 THR 11 HG23 -0.18 -0.00 -0.16 -0.04 1.22 0.84 2ky9A3 SER 12 H -0.15 0.23 0.07 -0.55 8.46 8.07 2ky9A3 SER 12 HA -0.11 0.08 0.80 -0.75 4.49 4.50 2ky9A3 SER 12 HB2 -0.07 0.24 -0.09 -0.04 3.95 3.99 2ky9A3 SER 12 HB3 -0.11 0.03 -0.28 -0.04 3.93 3.53 2ky9A3 HIS 13 H 0.01 0.13 0.11 -0.55 8.41 8.11 2ky9A3 HIS 13 HA 0.00 0.18 0.72 -0.75 4.63 4.79 2ky9A3 HIS 13 HB2 0.07 -0.08 0.10 -0.04 3.26 3.32 2ky9A3 HIS 13 HB3 0.05 0.03 0.05 -0.04 3.20 3.28 2ky9A3 HIS 13 HD2 0.07 -0.03 0.00 -0.04 6.97 6.96 2ky9A3 HIS 13 HE1 -0.20 -0.02 -0.02 -0.04 7.75 7.46 2ky9A3 MET 14 H 0.13 0.05 0.09 -0.55 8.47 8.20 2ky9A3 MET 14 HA 0.06 0.21 0.75 -0.75 4.52 4.78 2ky9A3 MET 14 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 2ky9A3 MET 14 HB3 0.07 -0.03 0.05 -0.04 2.03 2.07 2ky9A3 MET 14 HG2 0.13 0.04 0.00 -0.04 2.63 2.77 2ky9A3 MET 14 HG3 0.11 0.09 -0.02 -0.04 2.56 2.71 2ky9A3 MET 14 HE3 0.23 0.04 -0.04 -0.04 2.10 2.28 2ky9A3 LYS 15 H 0.02 0.23 0.07 -0.55 8.42 8.18 2ky9A3 LYS 15 HA -0.03 0.15 0.19 -0.75 4.32 3.88 2ky9A3 LYS 15 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 2ky9A3 LYS 15 HB3 -0.00 0.08 0.08 -0.04 1.79 1.90 2ky9A3 LYS 15 HG2 0.01 -0.07 0.08 -0.04 1.46 1.43 2ky9A3 LYS 15 HG3 0.00 -0.00 -0.15 -0.04 1.46 1.27 2ky9A3 LYS 15 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2ky9A3 LYS 15 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2ky9A3 LYS 15 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2ky9A3 LYS 15 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2ky9A3 GLY 16 H 0.01 0.05 -0.33 -0.55 8.43 7.62 2ky9A3 GLY 16 HA2 -0.01 0.16 0.43 -0.51 4.01 4.08 2ky9A3 GLY 16 HA3 0.02 -0.09 0.27 -0.51 4.01 3.70 2ky9A3 MET 17 H -0.04 0.37 -0.47 -0.55 8.47 7.78 2ky9A3 MET 17 HA -0.20 0.06 0.53 -0.75 4.52 4.16 2ky9A3 MET 17 HB2 -0.13 0.06 0.05 -0.04 2.15 2.08 2ky9A3 MET 17 HB3 -0.35 0.04 0.02 -0.04 2.03 1.70 2ky9A3 MET 17 HG2 -0.14 0.02 -0.03 -0.04 2.63 2.43 2ky9A3 MET 17 HG3 -0.00 -0.13 -0.03 -0.04 2.56 2.36 2ky9A3 MET 17 HE3 -0.18 0.05 -0.01 -0.04 2.10 1.92 2ky9A3 LYS 18 H -0.11 0.15 -0.20 -0.55 8.42 7.70 2ky9A3 LYS 18 HA -0.15 0.21 0.21 -0.75 4.32 3.84 2ky9A3 LYS 18 HB2 -0.10 -0.08 0.05 -0.04 1.87 1.69 2ky9A3 LYS 18 HB3 -0.13 0.02 0.12 -0.04 1.79 1.76 2ky9A3 LYS 18 HG2 -0.14 -0.03 -0.14 -0.04 1.46 1.11 2ky9A3 LYS 18 HG3 -0.10 0.27 0.03 -0.04 1.46 1.61 2ky9A3 LYS 18 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 2ky9A3 LYS 18 HD3 -0.06 -0.09 -0.03 -0.04 1.68 1.45 2ky9A3 LYS 18 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.87 2ky9A3 LYS 18 HE3 -0.06 0.06 0.03 -0.04 2.99 2.98 2ky9A3 GLY 19 H -0.16 0.63 0.29 -0.55 8.43 8.65 2ky9A3 GLY 19 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 2ky9A3 GLY 19 HA3 -0.52 0.05 0.56 -0.51 4.01 3.59 2ky9A3 ALA 20 H -0.16 0.39 -0.35 -0.55 8.40 7.74 2ky9A3 ALA 20 HA -0.02 0.07 0.56 -0.75 4.34 4.19 2ky9A3 ALA 20 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 2ky9A3 GLU 21 H 0.02 0.14 0.22 -0.55 8.60 8.43 2ky9A3 GLU 21 HA -0.01 0.12 0.63 -0.75 4.29 4.27 2ky9A3 GLU 21 HB2 0.02 0.03 0.16 -0.04 2.09 2.27 2ky9A3 GLU 21 HB3 0.03 -0.06 0.25 -0.04 1.99 2.17 2ky9A3 GLU 21 HG2 0.02 0.03 -0.08 -0.04 2.34 2.26 2ky9A3 GLU 21 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2ky9A3 ALA 22 H -0.02 0.48 0.49 -0.55 8.40 8.79 2ky9A3 ALA 22 HA 0.11 0.30 0.89 -0.75 4.34 4.88 2ky9A3 ALA 22 HB3 -0.01 -0.05 -0.07 -0.04 1.41 1.23 2ky9A3 THR 23 H 0.07 0.50 0.38 -0.55 8.28 8.68 2ky9A3 THR 23 HA 0.01 0.35 0.77 -0.75 4.39 4.76 2ky9A3 THR 23 HB 0.03 -0.08 0.08 -0.04 4.32 4.31 2ky9A3 THR 23 HG23 0.02 0.01 -0.24 -0.04 1.22 0.97 2ky9A3 VAL 24 H 0.01 0.52 0.16 -0.55 8.24 8.37 2ky9A3 VAL 24 HA 0.07 0.08 0.64 -0.75 4.13 4.17 2ky9A3 VAL 24 HB 0.01 0.05 0.17 -0.04 2.12 2.30 2ky9A3 VAL 24 HG13 0.16 0.03 -0.23 -0.04 0.97 0.88 2ky9A3 VAL 24 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.72 2ky9A3 THR 25 H 0.09 0.49 0.51 -0.55 8.28 8.82 2ky9A3 THR 25 HA 0.05 0.08 0.74 -0.75 4.39 4.50 2ky9A3 THR 25 HB 0.05 0.00 0.09 -0.04 4.32 4.41 2ky9A3 THR 25 HG23 0.04 -0.01 -0.00 -0.04 1.22 1.21 2ky9A3 GLY 26 H 0.15 0.32 0.16 -0.55 8.43 8.51 2ky9A3 GLY 26 HA2 0.05 0.08 0.43 -0.51 4.01 4.06 2ky9A3 GLY 26 HA3 0.08 0.06 0.32 -0.51 4.01 3.95 2ky9A3 ALA 27 H -0.07 0.23 0.16 -0.55 8.40 8.17 2ky9A3 ALA 27 HA 0.00 0.12 0.86 -0.75 4.34 4.56 2ky9A3 ALA 27 HB3 0.00 0.05 -0.05 -0.04 1.41 1.36 2ky9A3 TYR 28 H -0.05 0.51 0.19 -0.55 8.29 8.39 2ky9A3 TYR 28 HA -0.07 0.11 0.83 -0.75 4.56 4.68 2ky9A3 TYR 28 HB2 -0.03 0.16 0.19 -0.04 3.06 3.33 2ky9A3 TYR 28 HB3 -0.14 -0.07 -0.00 -0.04 2.98 2.72 2ky9A3 TYR 28 HD2 0.12 -0.00 -0.17 -0.04 7.15 7.05 2ky9A3 TYR 28 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.82 2ky9A3 ASP 29 H -0.08 0.22 0.02 -0.55 8.40 8.01 2ky9A3 ASP 29 HA -0.15 0.11 0.82 -0.75 4.63 4.66 2ky9A3 ASP 29 HB2 -0.09 0.03 0.06 -0.04 2.71 2.68 2ky9A3 ASP 29 HB3 -0.10 0.01 -0.00 -0.04 2.70 2.56 2ky9A3 THR 30 H -0.18 0.35 0.07 -0.55 8.28 7.97 2ky9A3 THR 30 HA -0.12 0.18 0.78 -0.75 4.39 4.48 2ky9A3 THR 30 HB -0.10 0.04 -0.15 -0.04 4.32 4.07 2ky9A3 THR 30 HG23 -0.31 0.01 -0.17 -0.04 1.22 0.71 2ky9A3 THR 31 H -0.14 0.10 0.17 -0.55 8.28 7.87 2ky9A3 THR 31 HA -0.26 0.10 0.76 -0.75 4.39 4.24 2ky9A3 THR 31 HB -0.12 -0.09 0.17 -0.04 4.32 4.24 2ky9A3 THR 31 HG23 -0.28 0.02 0.00 -0.04 1.22 0.93 2ky9A3 ALA 32 H -0.40 0.50 0.45 -0.55 8.40 8.40 2ky9A3 ALA 32 HA -0.24 0.13 0.82 -0.75 4.34 4.29 2ky9A3 ALA 32 HB3 -0.34 -0.01 -0.07 -0.04 1.41 0.95 2ky9A3 TYR 33 H 0.28 0.29 0.32 -0.55 8.29 8.63 2ky9A3 TYR 33 HA 0.23 0.13 0.95 -0.75 4.56 5.12 2ky9A3 TYR 33 HB2 0.08 -0.01 0.01 -0.04 3.06 3.10 2ky9A3 TYR 33 HB3 0.07 0.12 0.03 -0.04 2.98 3.16 2ky9A3 TYR 33 HD2 0.04 0.10 -0.03 -0.04 7.15 7.22 2ky9A3 TYR 33 HE2 -0.00 0.05 -0.02 -0.04 6.85 6.84 2ky9A3 VAL 34 H 0.21 0.57 0.21 -0.55 8.24 8.68 2ky9A3 VAL 34 HA -0.12 0.38 0.87 -0.75 4.13 4.51 2ky9A3 VAL 34 HB 0.02 -0.10 0.05 -0.04 2.12 2.05 2ky9A3 VAL 34 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 2ky9A3 VAL 34 HG23 -0.38 0.00 -0.20 -0.04 0.95 0.33 2ky9A3 VAL 35 H 0.08 0.72 0.22 -0.55 8.24 8.70 2ky9A3 VAL 35 HA 0.07 -0.05 0.98 -0.75 4.13 4.39 2ky9A3 VAL 35 HB 0.14 -0.01 -0.07 -0.04 2.12 2.14 2ky9A3 VAL 35 HG13 0.05 -0.01 -0.37 -0.04 0.97 0.60 2ky9A3 VAL 35 HG23 0.23 0.02 -0.19 -0.04 0.95 0.97 2ky9A3 SER 36 H 0.08 0.64 0.32 -0.55 8.46 8.95 2ky9A3 SER 36 HA -0.02 0.30 0.87 -0.75 4.49 4.88 2ky9A3 SER 36 HB2 -0.10 -0.13 0.10 -0.04 3.95 3.79 2ky9A3 SER 36 HB3 -0.03 0.05 0.13 -0.04 3.93 4.05 2ky9A3 TYR 37 H -0.24 0.68 0.25 -0.55 8.29 8.43 2ky9A3 TYR 37 HA -0.04 0.18 0.78 -0.75 4.56 4.72 2ky9A3 TYR 37 HB2 -0.04 0.18 -0.08 -0.04 3.06 3.07 2ky9A3 TYR 37 HB3 -0.04 -0.14 -0.19 -0.04 2.98 2.57 2ky9A3 TYR 37 HD2 -0.06 -0.03 -0.41 -0.04 7.15 6.62 2ky9A3 TYR 37 HE2 -0.26 -0.02 -0.16 -0.04 6.85 6.37 2ky9A3 THR 38 H 0.09 0.32 0.17 -0.55 8.28 8.31 2ky9A3 THR 38 HA -0.10 0.12 0.93 -0.75 4.39 4.59 2ky9A3 THR 38 HB 0.01 -0.00 0.13 -0.04 4.32 4.41 2ky9A3 THR 38 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2ky9A3 PRO 39 HA 0.12 0.33 0.58 -0.51 4.44 4.96 2ky9A3 PRO 39 HB2 0.03 -0.09 0.00 -0.04 2.28 2.18 2ky9A3 PRO 39 HB3 0.09 0.08 -0.00 -0.04 2.02 2.14 2ky9A3 PRO 39 HG2 -0.02 -0.16 -0.05 -0.04 2.03 1.77 2ky9A3 PRO 39 HG3 -0.04 0.10 0.02 -0.04 2.03 2.08 2ky9A3 PRO 39 HD2 -0.10 0.10 0.09 -0.04 3.68 3.72 2ky9A3 PRO 39 HD3 -0.19 0.11 0.08 -0.04 3.65 3.61 2ky9A3 THR 40 H 0.04 0.49 0.31 -0.55 8.28 8.56 2ky9A3 THR 40 HA 0.01 0.10 0.33 -0.75 4.39 4.08 2ky9A3 THR 40 HB 0.01 0.02 0.11 -0.04 4.32 4.42 2ky9A3 THR 40 HG23 0.01 0.03 0.02 -0.04 1.22 1.25 2ky9A3 ASN 41 H 0.02 0.00 -0.54 -0.55 8.53 7.46 2ky9A3 ASN 41 HA 0.01 0.07 0.39 -0.75 4.76 4.48 2ky9A3 ASN 41 HB2 0.01 -0.11 -0.20 -0.04 2.88 2.55 2ky9A3 ASN 41 HB3 0.01 0.02 -0.16 -0.04 2.79 2.61 2ky9A3 ASN 41 HD21 0.00 -0.04 -0.40 -0.04 7.03 6.55 2ky9A3 ASN 41 HD22 0.00 0.01 -0.16 -0.04 7.74 7.55 2ky9A3 GLY 42 H 0.00 0.29 -0.40 -0.55 8.43 7.78 2ky9A3 GLY 42 HA2 -0.00 0.03 0.27 -0.51 4.01 3.79 2ky9A3 GLY 42 HA3 -0.00 0.11 0.64 -0.51 4.01 4.25 2ky9A3 GLY 43 H -0.01 0.18 -0.01 -0.55 8.43 8.04 2ky9A3 GLY 43 HA2 -0.01 0.21 0.70 -0.51 4.01 4.40 2ky9A3 GLY 43 HA3 -0.02 -0.03 0.20 -0.51 4.01 3.66 2ky9A3 GLN 44 H -0.03 0.10 0.09 -0.55 8.47 8.09 2ky9A3 GLN 44 HA -0.05 0.06 0.55 -0.75 4.36 4.18 2ky9A3 GLN 44 HB2 -0.03 0.00 0.10 -0.04 2.15 2.18 2ky9A3 GLN 44 HB3 -0.05 -0.04 0.13 -0.04 2.02 2.02 2ky9A3 GLN 44 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.26 2ky9A3 GLN 44 HG3 -0.08 0.10 -0.36 -0.04 2.39 2.01 2ky9A3 GLN 44 HE21 -0.06 0.21 0.05 -0.04 6.97 7.12 2ky9A3 GLN 44 HE22 -0.04 -0.06 0.05 -0.04 7.69 7.59 2ky9A3 ARG 45 H -0.07 0.15 0.22 -0.55 8.46 8.21 2ky9A3 ARG 45 HA -0.17 0.06 0.77 -0.75 4.34 4.25 2ky9A3 ARG 45 HB2 -0.07 0.01 0.13 -0.04 1.90 1.93 2ky9A3 ARG 45 HB3 -0.08 -0.04 0.14 -0.04 1.80 1.78 2ky9A3 ARG 45 HG2 -0.12 0.13 -0.41 -0.04 1.67 1.22 2ky9A3 ARG 45 HG3 -0.07 -0.02 -0.13 -0.04 1.67 1.41 2ky9A3 ARG 45 HD2 -0.16 -0.00 -0.65 -0.04 3.22 2.37 2ky9A3 ARG 45 HD3 -0.10 -0.04 -0.25 -0.04 3.22 2.79 2ky9A3 VAL 46 H -0.48 0.38 0.36 -0.55 8.24 7.95 2ky9A3 VAL 46 HA -0.20 0.07 0.65 -0.75 4.13 3.90 2ky9A3 VAL 46 HB -1.19 -0.06 0.15 -0.04 2.12 0.99 2ky9A3 VAL 46 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.70 2ky9A3 VAL 46 HG23 -0.26 0.03 0.03 -0.04 0.95 0.71 2ky9A3 ASP 47 H -0.13 0.22 0.23 -0.55 8.40 8.18 2ky9A3 ASP 47 HA -0.16 0.08 1.01 -0.75 4.63 4.80 2ky9A3 ASP 47 HB2 -0.44 -0.02 0.09 -0.04 2.71 2.30 2ky9A3 ASP 47 HB3 -0.19 0.03 -0.02 -0.04 2.70 2.48 2ky9A3 HIS 48 H -0.19 0.14 0.16 -0.55 8.41 7.98 2ky9A3 HIS 48 HA -0.03 -0.02 0.25 -0.75 4.63 4.08 2ky9A3 HIS 48 HB2 -0.02 0.16 -0.03 -0.04 3.26 3.33 2ky9A3 HIS 48 HB3 -0.05 -0.02 0.15 -0.04 3.20 3.25 2ky9A3 HIS 48 HD2 -0.02 -0.00 -0.02 -0.04 6.97 6.88 2ky9A3 HIS 48 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2ky9A3 HIS 49 H 0.12 0.37 -0.23 -0.55 8.41 8.12 2ky9A3 HIS 49 HA -0.02 0.08 0.34 -0.75 4.63 4.28 2ky9A3 HIS 49 HB2 0.04 0.03 -0.14 -0.04 3.26 3.15 2ky9A3 HIS 49 HB3 0.18 -0.03 -0.06 -0.04 3.20 3.25 2ky9A3 HIS 49 HD2 0.02 -0.07 -0.30 -0.04 6.97 6.57 2ky9A3 HIS 49 HE1 -0.14 0.00 -0.08 -0.04 7.75 7.48 2ky9A3 LYS 50 H -0.69 0.24 0.19 -0.55 8.42 7.60 2ky9A3 LYS 50 HA -0.41 0.06 0.72 -0.75 4.32 3.95 2ky9A3 LYS 50 HB2 -1.95 -0.04 -0.01 -0.04 1.87 -0.17 2ky9A3 LYS 50 HB3 -0.73 0.04 -0.26 -0.04 1.79 0.80 2ky9A3 LYS 50 HG2 -0.30 0.09 -0.01 -0.04 1.46 1.20 2ky9A3 LYS 50 HG3 -0.60 -0.02 -0.14 -0.04 1.46 0.66 2ky9A3 LYS 50 HD2 -1.58 -0.05 -0.14 -0.04 1.69 -0.12 2ky9A3 LYS 50 HD3 -0.59 0.03 -0.12 -0.04 1.68 0.96 2ky9A3 LYS 50 HE2 -0.11 0.06 -0.06 -0.04 2.99 2.84 2ky9A3 LYS 50 HE3 -0.02 -0.06 -0.10 -0.04 2.99 2.77 2ky9A3 TRP 51 H 0.19 0.40 0.27 -0.55 7.97 8.28 2ky9A3 TRP 51 HA -0.03 0.23 0.48 -0.75 4.62 4.56 2ky9A3 TRP 51 HB2 0.13 -0.02 -0.07 -0.04 3.23 3.23 2ky9A3 TRP 51 HB3 -0.04 -0.06 -0.05 -0.04 3.23 3.04 2ky9A3 TRP 51 HD1 0.12 0.23 -0.23 -0.04 7.22 7.29 2ky9A3 TRP 51 HE1 0.11 -0.06 -0.14 -0.04 10.20 10.07 2ky9A3 TRP 51 HE3 -0.05 -0.05 -0.43 -0.04 7.59 7.02 2ky9A3 TRP 51 HZ2 0.04 -0.01 -0.14 -0.04 7.44 7.29 2ky9A3 TRP 51 HZ3 -0.03 0.05 -0.36 -0.04 7.13 6.75 2ky9A3 TRP 51 HH2 0.01 0.03 -0.18 -0.04 7.19 7.00 2ky9A3 VAL 52 H 0.24 0.55 0.28 -0.55 8.24 8.76 2ky9A3 VAL 52 HA 0.21 0.12 0.69 -0.75 4.13 4.39 2ky9A3 VAL 52 HB 0.13 -0.01 -0.05 -0.04 2.12 2.15 2ky9A3 VAL 52 HG13 0.15 0.01 -0.24 -0.04 0.97 0.84 2ky9A3 VAL 52 HG23 0.16 0.04 -0.17 -0.04 0.95 0.94 2ky9A3 ILE 53 H -0.06 0.11 0.11 -0.55 8.25 7.86 2ky9A3 ILE 53 HA -0.04 0.39 0.92 -0.75 4.18 4.69 2ky9A3 ILE 53 HB -0.35 0.02 0.11 -0.04 1.89 1.63 2ky9A3 ILE 53 HG12 -0.59 0.02 0.02 -0.04 1.49 0.91 2ky9A3 ILE 53 HG13 -0.25 -0.30 -0.12 -0.04 1.21 0.50 2ky9A3 ILE 53 HG23 -0.79 0.02 -0.23 -0.04 0.93 -0.10 2ky9A3 ILE 53 HD13 -1.04 0.05 -0.06 -0.04 0.88 -0.22 2ky9A3 GLN 54 H -0.01 0.46 0.25 -0.55 8.47 8.63 2ky9A3 GLN 54 HA 0.09 0.09 0.49 -0.75 4.36 4.27 2ky9A3 GLN 54 HB2 -0.02 -0.06 0.18 -0.04 2.15 2.21 2ky9A3 GLN 54 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 2ky9A3 GLN 54 HG2 0.15 0.07 0.16 -0.04 2.40 2.74 2ky9A3 GLN 54 HG3 0.04 0.01 0.07 -0.04 2.39 2.46 2ky9A3 GLN 54 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.84 2ky9A3 GLN 54 HE22 0.05 0.04 -0.08 -0.04 7.69 7.66 2ky9A3 GLU 55 H -0.08 0.06 -0.16 -0.55 8.60 7.87 2ky9A3 GLU 55 HA 0.00 0.16 0.43 -0.75 4.29 4.13 2ky9A3 GLU 55 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2ky9A3 GLU 55 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 2ky9A3 GLU 55 HG2 0.06 0.01 -0.03 -0.04 2.34 2.35 2ky9A3 GLU 55 HG3 0.06 0.01 -0.09 -0.04 2.34 2.28 2ky9A3 GLU 56 H -0.01 0.16 -0.44 -0.55 8.60 7.77 2ky9A3 GLU 56 HA 0.08 0.12 0.58 -0.75 4.29 4.32 2ky9A3 GLU 56 HB2 0.18 -0.01 0.03 -0.04 2.09 2.26 2ky9A3 GLU 56 HB3 0.08 0.00 0.12 -0.04 1.99 2.15 2ky9A3 GLU 56 HG2 0.12 0.01 -0.08 -0.04 2.34 2.35 2ky9A3 GLU 56 HG3 0.16 -0.08 0.09 -0.04 2.34 2.46 2ky9A3 ILE 57 H 0.02 0.27 -0.14 -0.55 8.25 7.85 2ky9A3 ILE 57 HA -0.01 0.10 0.78 -0.75 4.18 4.30 2ky9A3 ILE 57 HB -0.02 0.05 0.07 -0.04 1.89 1.95 2ky9A3 ILE 57 HG12 -0.02 -0.00 -0.20 -0.04 1.49 1.24 2ky9A3 ILE 57 HG13 0.04 0.03 -0.18 -0.04 1.21 1.05 2ky9A3 ILE 57 HG23 -0.07 -0.07 -0.19 -0.04 0.93 0.56 2ky9A3 ILE 57 HD13 -0.07 -0.00 -0.25 -0.04 0.88 0.52 2ky9A3 LYS 58 H -0.01 0.42 0.29 -0.55 8.42 8.56 2ky9A3 LYS 58 HA -0.00 0.15 0.50 -0.75 4.32 4.21 2ky9A3 LYS 58 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2ky9A3 LYS 58 HB3 -0.01 -0.07 0.21 -0.04 1.79 1.87 2ky9A3 LYS 58 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.21 2ky9A3 LYS 58 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 2ky9A3 LYS 58 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2ky9A3 LYS 58 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2ky9A3 LYS 58 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 2ky9A3 LYS 58 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2ky9A3 ASP 59 H -0.02 0.08 0.12 -0.55 8.40 8.02 2ky9A3 ASP 59 HA -0.02 0.12 0.31 -0.75 4.63 4.29 2ky9A3 ASP 59 HB2 -0.04 -0.09 0.07 -0.04 2.71 2.60 2ky9A3 ASP 59 HB3 -0.03 0.13 0.11 -0.04 2.70 2.86 2ky9A3 ALA 60 H -0.03 0.03 -0.85 -0.55 8.40 6.99 2ky9A3 ALA 60 HA -0.07 0.01 0.34 -0.75 4.34 3.87 2ky9A3 ALA 60 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2ky9A3 GLY 61 H -0.01 0.28 -0.07 -0.55 8.43 8.08 2ky9A3 GLY 61 HA2 -0.00 0.04 0.28 -0.51 4.01 3.81 2ky9A3 GLY 61 HA3 -0.01 0.13 0.24 -0.51 4.01 3.86 2ky9A3 ASP 62 H 0.01 0.05 -0.22 -0.55 8.40 7.68 2ky9A3 ASP 62 HA 0.01 -0.03 0.23 -0.75 4.63 4.09 2ky9A3 ASP 62 HB2 0.00 0.20 -0.03 -0.04 2.71 2.85 2ky9A3 ASP 62 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 2ky9A3 LYS 63 H 0.01 0.25 -0.50 -0.55 8.42 7.63 2ky9A3 LYS 63 HA 0.02 0.13 0.72 -0.75 4.32 4.44 2ky9A3 LYS 63 HB2 0.01 -0.06 0.04 -0.04 1.87 1.83 2ky9A3 LYS 63 HB3 0.01 0.09 -0.06 -0.04 1.79 1.78 2ky9A3 LYS 63 HG2 -0.01 0.37 -0.02 -0.04 1.46 1.76 2ky9A3 LYS 63 HG3 0.01 -0.07 -0.59 -0.04 1.46 0.77 2ky9A3 LYS 63 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.48 2ky9A3 LYS 63 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 2ky9A3 LYS 63 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2ky9A3 LYS 63 HE3 -0.01 0.15 -0.04 -0.04 2.99 3.04 2ky9A3 THR 64 H 0.04 0.15 0.08 -0.55 8.28 8.00 2ky9A3 THR 64 HA 0.19 0.06 0.75 -0.75 4.39 4.63 2ky9A3 THR 64 HB 0.06 0.00 0.12 -0.04 4.32 4.45 2ky9A3 THR 64 HG23 0.10 0.02 -0.16 -0.04 1.22 1.14 2ky9A3 LEU 65 H 0.22 0.12 0.06 -0.55 8.37 8.22 2ky9A3 LEU 65 HA -0.05 0.10 0.44 -0.75 4.35 4.08 2ky9A3 LEU 65 HB2 -0.97 -0.05 0.03 -0.04 1.64 0.61 2ky9A3 LEU 65 HB3 -0.30 0.03 -0.04 -0.04 1.64 1.29 2ky9A3 LEU 65 HG -0.17 0.09 -0.05 -0.04 1.64 1.47 2ky9A3 LEU 65 HD13 -0.41 -0.04 -0.11 -0.04 0.93 0.33 2ky9A3 LEU 65 HD23 -0.10 0.04 -0.10 -0.04 0.89 0.70 2ky9A3 GLN 66 H -0.02 0.11 0.13 -0.55 8.47 8.14 2ky9A3 GLN 66 HA 0.07 0.16 0.60 -0.75 4.36 4.44 2ky9A3 GLN 66 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.09 2ky9A3 GLN 66 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 2ky9A3 GLN 66 HG2 0.04 0.14 -0.24 -0.04 2.40 2.31 2ky9A3 GLN 66 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.31 2ky9A3 GLN 66 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.91 2ky9A3 GLN 66 HE22 0.03 0.00 -0.03 -0.04 7.69 7.66 2ky9A3 PRO 67 HA 0.03 0.30 0.32 -0.51 4.44 4.58 2ky9A3 PRO 67 HB2 0.03 -0.03 0.15 -0.04 2.28 2.38 2ky9A3 PRO 67 HB3 0.04 0.13 0.09 -0.04 2.02 2.24 2ky9A3 PRO 67 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 2ky9A3 PRO 67 HG3 0.06 0.11 0.04 -0.04 2.03 2.20 2ky9A3 PRO 67 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 2ky9A3 PRO 67 HD3 0.08 0.05 0.05 -0.04 3.65 3.78 2ky9A3 GLY 68 H 0.01 0.59 0.29 -0.55 8.43 8.77 2ky9A3 GLY 68 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 2ky9A3 GLY 68 HA3 0.00 0.16 0.73 -0.51 4.01 4.40 2ky9A3 ASP 69 H -0.01 0.59 0.04 -0.55 8.40 8.47 2ky9A3 ASP 69 HA -0.02 0.08 0.58 -0.75 4.63 4.52 2ky9A3 ASP 69 HB2 -0.07 0.03 0.19 -0.04 2.71 2.83 2ky9A3 ASP 69 HB3 -0.07 0.02 -0.01 -0.04 2.70 2.60 2ky9A3 GLN 70 H -0.02 0.25 0.27 -0.55 8.47 8.43 2ky9A3 GLN 70 HA -0.02 0.07 0.79 -0.75 4.36 4.44 2ky9A3 GLN 70 HB2 -0.01 0.04 0.14 -0.04 2.15 2.29 2ky9A3 GLN 70 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.11 2ky9A3 GLN 70 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 2ky9A3 GLN 70 HG3 -0.00 0.10 0.04 -0.04 2.39 2.49 2ky9A3 GLN 70 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2ky9A3 GLN 70 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2ky9A3 VAL 71 H -0.03 0.63 0.29 -0.55 8.24 8.58 2ky9A3 VAL 71 HA -0.03 0.14 0.73 -0.75 4.13 4.21 2ky9A3 VAL 71 HB -0.06 -0.15 0.01 -0.04 2.12 1.89 2ky9A3 VAL 71 HG13 -0.09 0.05 -0.39 -0.04 0.97 0.50 2ky9A3 VAL 71 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 2ky9A3 ILE 72 H -0.03 0.03 0.20 -0.55 8.25 7.90 2ky9A3 ILE 72 HA -0.03 0.30 0.93 -0.75 4.18 4.62 2ky9A3 ILE 72 HB -0.02 -0.12 0.09 -0.04 1.89 1.80 2ky9A3 ILE 72 HG12 -0.02 -0.09 -0.17 -0.04 1.49 1.18 2ky9A3 ILE 72 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 2ky9A3 ILE 72 HG23 -0.02 0.06 -0.14 -0.04 0.93 0.79 2ky9A3 ILE 72 HD13 -0.01 0.06 -0.09 -0.04 0.88 0.80 2ky9A3 LEU 73 H -0.05 0.57 0.21 -0.55 8.37 8.56 2ky9A3 LEU 73 HA -0.03 0.04 0.77 -0.75 4.35 4.38 2ky9A3 LEU 73 HB2 -0.09 0.21 0.21 -0.04 1.64 1.92 2ky9A3 LEU 73 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.54 2ky9A3 LEU 73 HG -0.15 0.00 -0.11 -0.04 1.64 1.35 2ky9A3 LEU 73 HD13 -0.46 0.01 -0.12 -0.04 0.93 0.32 2ky9A3 LEU 73 HD23 -0.06 -0.02 -0.20 -0.04 0.89 0.57 2ky9A3 GLU 74 H 0.01 0.44 0.37 -0.55 8.60 8.87 2ky9A3 GLU 74 HA 0.00 0.06 0.65 -0.75 4.29 4.25 2ky9A3 GLU 74 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 2ky9A3 GLU 74 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2ky9A3 GLU 74 HG2 0.00 -0.11 0.02 -0.04 2.34 2.21 2ky9A3 GLU 74 HG3 0.01 0.06 -0.07 -0.04 2.34 2.29 2ky9A3 ALA 75 H 0.04 0.12 0.13 -0.55 8.40 8.15 2ky9A3 ALA 75 HA 0.01 0.16 0.56 -0.75 4.34 4.32 2ky9A3 ALA 75 HB3 0.06 -0.00 0.05 -0.04 1.41 1.47 2ky9A3 SER 76 H -0.03 0.26 0.10 -0.55 8.46 8.24 2ky9A3 SER 76 HA 0.07 0.04 0.62 -0.75 4.49 4.46 2ky9A3 SER 76 HB2 0.02 0.11 0.09 -0.04 3.95 4.12 2ky9A3 SER 76 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 2ky9A3 HIS 77 H 0.26 0.13 0.07 -0.55 8.41 8.32 2ky9A3 HIS 77 HA -0.05 0.19 0.77 -0.75 4.63 4.79 2ky9A3 HIS 77 HB2 0.03 -0.03 0.03 -0.04 3.26 3.25 2ky9A3 HIS 77 HB3 -0.00 0.05 0.07 -0.04 3.20 3.27 2ky9A3 HIS 77 HD2 0.04 -0.09 -0.19 -0.04 6.97 6.69 2ky9A3 HIS 77 HE1 -0.13 -0.06 -0.36 -0.04 7.75 7.16 2ky9A3 MET 78 H 0.08 0.03 0.06 -0.55 8.47 8.10 2ky9A3 MET 78 HA 0.04 0.18 0.51 -0.75 4.52 4.49 2ky9A3 MET 78 HB2 0.04 -0.05 0.13 -0.04 2.15 2.23 2ky9A3 MET 78 HB3 0.07 0.13 -0.15 -0.04 2.03 2.03 2ky9A3 MET 78 HG2 0.07 -0.13 -0.15 -0.04 2.63 2.38 2ky9A3 MET 78 HG3 0.05 0.11 -0.24 -0.04 2.56 2.45 2ky9A3 MET 78 HE3 0.02 0.01 -0.07 -0.04 2.10 2.01 2ky9A3 LYS 79 H 0.03 0.17 0.11 -0.55 8.42 8.17 2ky9A3 LYS 79 HA 0.02 0.05 0.51 -0.75 4.32 4.14 2ky9A3 LYS 79 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 2ky9A3 LYS 79 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 2ky9A3 LYS 79 HG2 0.02 -0.03 0.12 -0.04 1.46 1.53 2ky9A3 LYS 79 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2ky9A3 LYS 79 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2ky9A3 LYS 79 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 2ky9A3 LYS 79 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2ky9A3 LYS 79 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2ky9A3 GLY 80 H 0.02 0.21 0.19 -0.55 8.43 8.30 2ky9A3 GLY 80 HA2 0.02 0.14 0.29 -0.51 4.01 3.95 2ky9A3 GLY 80 HA3 0.03 -0.12 0.43 -0.51 4.01 3.84 2ky9A3 MET 81 H 0.02 0.18 -0.18 -0.55 8.47 7.95 2ky9A3 MET 81 HA -0.03 0.11 0.49 -0.75 4.52 4.33 2ky9A3 MET 81 HB2 0.03 0.01 -0.03 -0.04 2.15 2.12 2ky9A3 MET 81 HB3 0.02 -0.02 0.23 -0.04 2.03 2.22 2ky9A3 MET 81 HG2 0.11 -0.47 0.04 -0.04 2.63 2.26 2ky9A3 MET 81 HG3 -0.05 0.20 -0.15 -0.04 2.56 2.52 2ky9A3 MET 81 HE3 -0.26 -0.00 -0.13 -0.04 2.10 1.67 2ky9A3 LYS 82 H 0.00 -0.03 0.09 -0.55 8.42 7.92 2ky9A3 LYS 82 HA -0.01 0.29 0.42 -0.75 4.32 4.27 2ky9A3 LYS 82 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.65 2ky9A3 LYS 82 HB3 -0.00 -0.12 0.07 -0.04 1.79 1.70 2ky9A3 LYS 82 HG2 -0.00 -0.03 -0.22 -0.04 1.46 1.16 2ky9A3 LYS 82 HG3 -0.00 0.29 0.04 -0.04 1.46 1.75 2ky9A3 LYS 82 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2ky9A3 LYS 82 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.53 2ky9A3 LYS 82 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ky9A3 LYS 82 HE3 -0.00 0.08 0.04 -0.04 2.99 3.07 2ky9A3 GLY 83 H -0.02 0.65 0.31 -0.55 8.43 8.83 2ky9A3 GLY 83 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2ky9A3 GLY 83 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 2ky9A3 ALA 84 H -0.02 0.23 -0.57 -0.55 8.40 7.49 2ky9A3 ALA 84 HA 0.01 0.07 0.59 -0.75 4.34 4.25 2ky9A3 ALA 84 HB3 0.01 0.07 0.08 -0.04 1.41 1.54 2ky9A3 THR 85 H 0.02 0.16 0.21 -0.55 8.28 8.12 2ky9A3 THR 85 HA -0.01 0.16 0.87 -0.75 4.39 4.65 2ky9A3 THR 85 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 2ky9A3 THR 85 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2ky9A3 ALA 86 H -0.02 0.50 0.31 -0.55 8.40 8.64 2ky9A3 ALA 86 HA 0.09 0.16 0.76 -0.75 4.34 4.60 2ky9A3 ALA 86 HB3 -0.07 -0.03 -0.12 -0.04 1.41 1.14 2ky9A3 GLU 87 H 0.06 0.44 0.20 -0.55 8.60 8.76 2ky9A3 GLU 87 HA -0.01 0.15 0.50 -0.75 4.29 4.18 2ky9A3 GLU 87 HB2 0.01 0.05 -0.05 -0.04 2.09 2.06 2ky9A3 GLU 87 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 2ky9A3 GLU 87 HG2 0.00 -0.01 -0.34 -0.04 2.34 1.95 2ky9A3 GLU 87 HG3 -0.01 0.03 -0.42 -0.04 2.34 1.90 2ky9A3 ILE 88 H -0.03 0.62 0.04 -0.55 8.25 8.32 2ky9A3 ILE 88 HA 0.02 0.04 0.45 -0.75 4.18 3.93 2ky9A3 ILE 88 HB -0.04 0.09 0.07 -0.04 1.89 1.97 2ky9A3 ILE 88 HG12 -0.12 0.22 0.06 -0.04 1.49 1.61 2ky9A3 ILE 88 HG13 -0.25 -0.08 -0.09 -0.04 1.21 0.75 2ky9A3 ILE 88 HG23 0.05 0.01 -0.44 -0.04 0.93 0.51 2ky9A3 ILE 88 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.37 2ky9A3 ASP 89 H 0.05 0.33 0.51 -0.55 8.40 8.75 2ky9A3 ASP 89 HA 0.03 0.07 0.59 -0.75 4.63 4.57 2ky9A3 ASP 89 HB2 0.02 -0.05 -0.12 -0.04 2.71 2.52 2ky9A3 ASP 89 HB3 0.06 -0.01 -0.28 -0.04 2.70 2.43 2ky9A3 SER 90 H 0.09 0.52 0.16 -0.55 8.46 8.69 2ky9A3 SER 90 HA 0.09 0.13 0.55 -0.75 4.49 4.51 2ky9A3 SER 90 HB2 0.07 0.12 -0.15 -0.04 3.95 3.95 2ky9A3 SER 90 HB3 0.06 -0.08 -0.09 -0.04 3.93 3.78 2ky9A3 ALA 91 H 0.13 0.24 0.19 -0.55 8.40 8.41 2ky9A3 ALA 91 HA 0.31 0.11 0.96 -0.75 4.34 4.97 2ky9A3 ALA 91 HB3 0.22 0.04 0.01 -0.04 1.41 1.63 2ky9A3 GLU 92 H -0.08 0.48 0.32 -0.55 8.60 8.78 2ky9A3 GLU 92 HA 0.00 0.08 0.58 -0.75 4.29 4.20 2ky9A3 GLU 92 HB2 0.22 0.06 -0.24 -0.04 2.09 2.09 2ky9A3 GLU 92 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 2ky9A3 GLU 92 HG2 -0.03 -0.04 -0.13 -0.04 2.34 2.10 2ky9A3 GLU 92 HG3 -0.17 -0.04 -0.42 -0.04 2.34 1.67 2ky9A3 LYS 93 H -0.08 0.20 0.09 -0.55 8.42 8.08 2ky9A3 LYS 93 HA -0.19 0.09 0.88 -0.75 4.32 4.35 2ky9A3 LYS 93 HB2 -0.07 0.01 0.20 -0.04 1.87 1.96 2ky9A3 LYS 93 HB3 -0.10 0.04 0.03 -0.04 1.79 1.72 2ky9A3 LYS 93 HG2 -0.06 0.03 0.00 -0.04 1.46 1.40 2ky9A3 LYS 93 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.34 2ky9A3 LYS 93 HD2 -0.07 -0.09 -0.34 -0.04 1.69 1.15 2ky9A3 LYS 93 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2ky9A3 LYS 93 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2ky9A3 LYS 93 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 2ky9A3 THR 94 H -0.30 0.31 0.08 -0.55 8.28 7.82 2ky9A3 THR 94 HA -0.20 0.16 0.78 -0.75 4.39 4.38 2ky9A3 THR 94 HB -0.34 0.04 -0.17 -0.04 4.32 3.81 2ky9A3 THR 94 HG23 -1.11 0.00 -0.20 -0.04 1.22 -0.12 2ky9A3 THR 95 H -0.18 0.11 0.15 -0.55 8.28 7.81 2ky9A3 THR 95 HA -0.24 0.17 0.78 -0.75 4.39 4.35 2ky9A3 THR 95 HB -0.09 -0.08 0.14 -0.04 4.32 4.25 2ky9A3 THR 95 HG23 -0.47 0.02 -0.21 -0.04 1.22 0.51 2ky9A3 VAL 96 H -0.25 0.65 0.42 -0.55 8.24 8.51 2ky9A3 VAL 96 HA -0.06 0.24 0.95 -0.75 4.13 4.51 2ky9A3 VAL 96 HB 0.24 -0.01 0.00 -0.04 2.12 2.31 2ky9A3 VAL 96 HG13 -0.38 -0.00 -0.27 -0.04 0.97 0.28 2ky9A3 VAL 96 HG23 -0.33 -0.01 0.06 -0.04 0.95 0.63 2ky9A3 TYR 97 H 0.30 0.63 0.32 -0.55 8.29 8.99 2ky9A3 TYR 97 HA 0.27 0.11 0.82 -0.75 4.56 5.00 2ky9A3 TYR 97 HB2 0.11 -0.03 -0.12 -0.04 3.06 2.98 2ky9A3 TYR 97 HB3 0.12 0.05 -0.02 -0.04 2.98 3.08 2ky9A3 TYR 97 HD2 0.06 0.04 -0.10 -0.04 7.15 7.11 2ky9A3 TYR 97 HE2 0.01 0.06 -0.02 -0.04 6.85 6.86 2ky9A3 MET 98 H 0.36 0.58 0.19 -0.55 8.47 9.06 2ky9A3 MET 98 HA 0.09 0.34 0.73 -0.75 4.52 4.94 2ky9A3 MET 98 HB2 0.28 0.03 -0.16 -0.04 2.15 2.26 2ky9A3 MET 98 HB3 0.27 -0.07 0.07 -0.04 2.03 2.27 2ky9A3 MET 98 HG2 0.09 -0.11 -0.15 -0.04 2.63 2.41 2ky9A3 MET 98 HG3 -0.01 0.16 -0.09 -0.04 2.56 2.58 2ky9A3 MET 98 HE3 0.17 -0.02 -0.18 -0.04 2.10 2.03 2ky9A3 VAL 99 H 0.15 0.41 0.10 -0.55 8.24 8.36 2ky9A3 VAL 99 HA 0.11 0.18 1.10 -0.75 4.13 4.77 2ky9A3 VAL 99 HB 0.12 0.06 -0.08 -0.04 2.12 2.17 2ky9A3 VAL 99 HG13 0.09 -0.02 -0.34 -0.04 0.97 0.66 2ky9A3 VAL 99 HG23 0.20 0.02 -0.13 -0.04 0.95 1.00 2ky9A3 ASP 100 H 0.09 0.64 0.42 -0.55 8.40 9.01 2ky9A3 ASP 100 HA 0.03 0.22 1.17 -0.75 4.63 5.30 2ky9A3 ASP 100 HB2 -0.00 0.08 0.05 -0.04 2.71 2.80 2ky9A3 ASP 100 HB3 0.02 -0.13 0.13 -0.04 2.70 2.69 2ky9A3 TYR 101 H -0.18 0.64 0.27 -0.55 8.29 8.47 2ky9A3 TYR 101 HA -0.01 0.29 0.56 -0.75 4.56 4.65 2ky9A3 TYR 101 HB2 -0.03 -0.04 -0.16 -0.04 3.06 2.79 2ky9A3 TYR 101 HB3 -0.02 0.02 -0.29 -0.04 2.98 2.64 2ky9A3 TYR 101 HD2 -0.03 -0.00 -0.45 -0.04 7.15 6.63 2ky9A3 TYR 101 HE2 -0.11 -0.06 -0.14 -0.04 6.85 6.50 2ky9A3 THR 102 H 0.17 0.25 0.07 -0.55 8.28 8.23 2ky9A3 THR 102 HA -0.05 0.22 0.87 -0.75 4.39 4.68 2ky9A3 THR 102 HB 0.04 -0.02 0.08 -0.04 4.32 4.39 2ky9A3 THR 102 HG23 0.01 0.02 -0.35 -0.04 1.22 0.86 2ky9A3 SER 103 H -0.03 0.56 0.12 -0.55 8.46 8.57 2ky9A3 SER 103 HA 0.17 0.26 0.48 -0.75 4.49 4.64 2ky9A3 SER 103 HB2 0.02 -0.09 0.21 -0.04 3.95 4.04 2ky9A3 SER 103 HB3 0.06 -0.15 0.05 -0.04 3.93 3.85 2ky9A3 THR 104 H 0.04 0.65 0.36 -0.55 8.28 8.78 2ky9A3 THR 104 HA 0.02 0.08 0.27 -0.75 4.39 4.00 2ky9A3 THR 104 HB -0.01 0.01 0.03 -0.04 4.32 4.31 2ky9A3 THR 104 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.16 2ky9A3 THR 105 H 0.01 -0.05 -0.25 -0.55 8.28 7.45 2ky9A3 THR 105 HA 0.01 0.14 0.43 -0.75 4.39 4.22 2ky9A3 THR 105 HB 0.02 -0.14 0.09 -0.04 4.32 4.25 2ky9A3 THR 105 HG23 0.01 0.02 -0.11 -0.04 1.22 1.11 2ky9A3 SER 106 H 0.02 0.03 -0.06 -0.55 8.46 7.90 2ky9A3 SER 106 HA 0.01 0.20 0.39 -0.75 4.49 4.34 2ky9A3 SER 106 HB2 0.01 -0.10 0.06 -0.04 3.95 3.88 2ky9A3 SER 106 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2ky9A3 GLY 107 H 0.01 0.41 -0.13 -0.55 8.43 8.17 2ky9A3 GLY 107 HA2 0.01 0.07 0.18 -0.51 4.01 3.75 2ky9A3 GLY 107 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 2ky9A3 GLU 108 H -0.00 -0.05 -0.27 -0.55 8.60 7.73 2ky9A3 GLU 108 HA -0.02 0.12 0.48 -0.75 4.29 4.11 2ky9A3 GLU 108 HB2 -0.01 0.06 0.00 -0.04 2.09 2.10 2ky9A3 GLU 108 HB3 -0.02 -0.13 0.09 -0.04 1.99 1.89 2ky9A3 GLU 108 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 2ky9A3 GLU 108 HG3 -0.07 -0.02 -0.48 -0.04 2.34 1.73 2ky9A3 LYS 109 H -0.04 0.19 0.17 -0.55 8.42 8.18 2ky9A3 LYS 109 HA -0.10 0.20 0.81 -0.75 4.32 4.48 2ky9A3 LYS 109 HB2 -0.04 -0.03 0.22 -0.04 1.87 1.98 2ky9A3 LYS 109 HB3 -0.05 0.01 0.05 -0.04 1.79 1.75 2ky9A3 LYS 109 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.41 2ky9A3 LYS 109 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 2ky9A3 LYS 109 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2ky9A3 LYS 109 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 2ky9A3 LYS 109 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ky9A3 LYS 109 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 2ky9A3 VAL 110 H -0.34 0.42 0.24 -0.55 8.24 8.01 2ky9A3 VAL 110 HA -0.16 0.11 0.77 -0.75 4.13 4.09 2ky9A3 VAL 110 HB -1.23 -0.04 0.10 -0.04 2.12 0.91 2ky9A3 VAL 110 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2ky9A3 VAL 110 HG23 -0.16 0.02 -0.09 -0.04 0.95 0.68 2ky9A3 LYS 111 H -0.09 0.24 0.17 -0.55 8.42 8.18 2ky9A3 LYS 111 HA -0.05 0.03 0.90 -0.75 4.32 4.45 2ky9A3 LYS 111 HB2 -0.04 0.04 0.06 -0.04 1.87 1.89 2ky9A3 LYS 111 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 2ky9A3 LYS 111 HG2 -0.04 -0.03 -0.11 -0.04 1.46 1.24 2ky9A3 LYS 111 HG3 -0.06 0.07 -0.19 -0.04 1.46 1.24 2ky9A3 LYS 111 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 2ky9A3 LYS 111 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2ky9A3 LYS 111 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2ky9A3 LYS 111 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2ky9A3 ASN 112 H 0.03 0.09 -0.14 -0.55 8.53 7.96 2ky9A3 ASN 112 HA 0.04 -0.08 0.09 -0.75 4.76 4.06 2ky9A3 ASN 112 HB2 -0.04 0.14 -0.14 -0.04 2.88 2.80 2ky9A3 ASN 112 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.81 2ky9A3 ASN 112 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 2ky9A3 ASN 112 HD22 0.02 0.02 -0.06 -0.04 7.74 7.69 2ky9A3 HIS 113 H 0.14 0.48 -0.12 -0.55 8.41 8.37 2ky9A3 HIS 113 HA -0.05 0.05 0.36 -0.75 4.63 4.23 2ky9A3 HIS 113 HB2 0.13 0.03 -0.05 -0.04 3.26 3.33 2ky9A3 HIS 113 HB3 0.27 -0.04 0.03 -0.04 3.20 3.42 2ky9A3 HIS 113 HD2 0.13 -0.06 -0.38 -0.04 6.97 6.62 2ky9A3 HIS 113 HE1 0.12 -0.03 -0.03 -0.04 7.75 7.77 2ky9A3 LYS 114 H -0.59 0.20 0.23 -0.55 8.42 7.70 2ky9A3 LYS 114 HA -0.30 0.12 0.88 -0.75 4.32 4.27 2ky9A3 LYS 114 HB2 -0.95 -0.01 0.08 -0.04 1.87 0.96 2ky9A3 LYS 114 HB3 -2.49 -0.05 0.03 -0.04 1.79 -0.76 2ky9A3 LYS 114 HG2 -0.98 0.04 -0.10 -0.04 1.46 0.38 2ky9A3 LYS 114 HG3 -0.52 0.22 -0.36 -0.04 1.46 0.76 2ky9A3 LYS 114 HD2 -0.69 0.02 -0.02 -0.04 1.69 0.96 2ky9A3 LYS 114 HD3 -1.93 -0.07 -0.06 -0.04 1.68 -0.43 2ky9A3 LYS 114 HE2 -0.49 -0.03 -0.13 -0.04 2.99 2.29 2ky9A3 LYS 114 HE3 -0.23 0.05 -0.06 -0.04 2.99 2.70 2ky9A3 TRP 115 H 0.22 0.18 0.17 -0.55 7.97 7.99 2ky9A3 TRP 115 HA 0.08 0.13 0.49 -0.75 4.62 4.56 2ky9A3 TRP 115 HB2 0.19 0.07 0.15 -0.04 3.23 3.60 2ky9A3 TRP 115 HB3 0.08 0.02 -0.03 -0.04 3.23 3.25 2ky9A3 TRP 115 HD1 0.18 0.29 0.05 -0.04 7.22 7.70 2ky9A3 TRP 115 HE1 0.03 -0.04 -0.05 -0.04 10.20 10.10 2ky9A3 TRP 115 HE3 -0.16 0.07 -0.12 -0.04 7.59 7.34 2ky9A3 TRP 115 HZ2 -0.18 -0.00 -0.08 -0.04 7.44 7.14 2ky9A3 TRP 115 HZ3 -1.43 0.04 -0.18 -0.04 7.13 5.52 2ky9A3 TRP 115 HH2 -0.90 0.02 -0.09 -0.04 7.19 6.18 2ky9A3 VAL 116 H 0.34 0.36 0.22 -0.55 8.24 8.62 2ky9A3 VAL 116 HA 0.50 0.16 0.76 -0.75 4.13 4.80 2ky9A3 VAL 116 HB 0.24 0.03 0.03 -0.04 2.12 2.39 2ky9A3 VAL 116 HG13 0.32 0.01 -0.20 -0.04 0.97 1.06 2ky9A3 VAL 116 HG23 0.24 0.03 -0.13 -0.04 0.95 1.05 2ky9A3 THR 117 H 0.31 0.15 0.11 -0.55 8.28 8.31 2ky9A3 THR 117 HA 0.16 0.37 1.01 -0.75 4.39 5.17 2ky9A3 THR 117 HB -0.05 -0.09 0.15 -0.04 4.32 4.28 2ky9A3 THR 117 HG23 -0.81 0.04 -0.29 -0.04 1.22 0.12 2ky9A3 GLU 118 H 0.21 0.32 0.21 -0.55 8.60 8.80 2ky9A3 GLU 118 HA -0.06 0.11 0.37 -0.75 4.29 3.96 2ky9A3 GLU 118 HB2 0.32 0.07 0.11 -0.04 2.09 2.55 2ky9A3 GLU 118 HB3 0.10 -0.04 0.10 -0.04 1.99 2.12 2ky9A3 GLU 118 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 2ky9A3 GLU 118 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.19 2ky9A3 ASP 119 H 0.06 0.04 -0.08 -0.55 8.40 7.87 2ky9A3 ASP 119 HA 0.03 0.20 0.57 -0.75 4.63 4.67 2ky9A3 ASP 119 HB2 0.09 -0.06 0.01 -0.04 2.71 2.71 2ky9A3 ASP 119 HB3 0.06 0.07 0.07 -0.04 2.70 2.85 2ky9A3 GLU 120 H 0.10 0.05 -0.49 -0.55 8.60 7.72 2ky9A3 GLU 120 HA 0.04 0.11 0.75 -0.75 4.29 4.44 2ky9A3 GLU 120 HB2 0.18 0.02 0.12 -0.04 2.09 2.36 2ky9A3 GLU 120 HB3 0.10 0.07 0.18 -0.04 1.99 2.29 2ky9A3 GLU 120 HG2 0.14 0.07 -0.05 -0.04 2.34 2.46 2ky9A3 GLU 120 HG3 0.28 -0.09 -0.09 -0.04 2.34 2.39 2ky9A3 LEU 121 H 0.01 0.23 -0.50 -0.55 8.37 7.57 2ky9A3 LEU 121 HA -0.06 0.11 0.86 -0.75 4.35 4.50 2ky9A3 LEU 121 HB2 -0.10 0.05 0.03 -0.04 1.64 1.58 2ky9A3 LEU 121 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.41 2ky9A3 LEU 121 HG 0.00 0.16 -0.26 -0.04 1.64 1.50 2ky9A3 LEU 121 HD13 -0.18 -0.03 -0.24 -0.04 0.93 0.44 2ky9A3 LEU 121 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 2ky9A3 SER 122 H -0.09 0.34 0.20 -0.55 8.46 8.37 2ky9A3 SER 122 HA -0.06 0.10 0.66 -0.75 4.49 4.44 2ky9A3 SER 122 HB2 -0.12 -0.02 0.02 -0.04 3.95 3.79 2ky9A3 SER 122 HB3 -0.10 0.02 -0.05 -0.04 3.93 3.75 2ky9A3 ALA 123 H -0.07 0.16 0.09 -0.55 8.40 8.04 2ky9A3 ALA 123 HA -0.09 0.09 0.51 -0.75 4.34 4.09 2ky9A3 ALA 123 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2ky9A3 LYS 124 H -0.11 0.35 0.31 -0.55 8.42 8.42 2ky9A3 LYS 124 HA -0.30 0.07 0.56 -0.75 4.32 3.90 2ky9A3 LYS 124 HB2 -0.18 -0.05 0.04 -0.04 1.87 1.64 2ky9A3 LYS 124 HB3 -0.07 0.05 0.13 -0.04 1.79 1.86 2ky9A3 LYS 124 HG2 0.00 0.05 -0.17 -0.04 1.46 1.31 2ky9A3 LYS 124 HG3 -0.07 0.04 -0.03 -0.04 1.46 1.36 2ky9A3 LYS 124 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.64 2ky9A3 LYS 124 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2ky9A3 LYS 124 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 2ky9A3 LYS 124 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.90 2ky9A3 LEU 125 H -0.03 0.33 0.11 -0.55 8.37 8.23 2ky9A3 LEU 125 HA -0.01 0.11 0.70 -0.75 4.35 4.40 2ky9A3 LEU 125 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.66 2ky9A3 LEU 125 HB3 0.01 -0.05 0.17 -0.04 1.64 1.73 2ky9A3 LEU 125 HG -0.01 0.00 -0.22 -0.04 1.64 1.38 2ky9A3 LEU 125 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2ky9A3 LEU 125 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 2ky9A3 GLU 126 H 0.05 0.04 0.07 -0.55 8.60 8.22 2ky9A3 GLU 126 HA -0.05 0.16 0.68 -0.75 4.29 4.33 2ky9A3 GLU 126 HB2 -0.24 0.03 0.05 -0.04 2.09 1.89 2ky9A3 GLU 126 HB3 -0.78 -0.03 0.15 -0.04 1.99 1.30 2ky9A3 GLU 126 HG2 -0.08 0.03 -0.02 -0.04 2.34 2.23 2ky9A3 GLU 126 HG3 -0.07 -0.05 -0.04 -0.04 2.34 2.15 2ky9A3 HIS 127 H -0.16 0.08 0.09 -0.55 8.41 7.88 2ky9A3 HIS 127 HA 0.09 0.04 0.45 -0.75 4.63 4.46 2ky9A3 HIS 127 HB2 0.01 0.02 -0.04 -0.04 3.26 3.21 2ky9A3 HIS 127 HB3 0.02 0.03 0.10 -0.04 3.20 3.31 2ky9A3 HIS 127 HD2 0.00 0.03 0.07 -0.04 6.97 7.03 2ky9A3 HIS 127 HE1 -0.05 0.01 0.01 -0.04 7.75 7.69 2ky9A3 HIS 128 H 0.22 0.20 0.09 -0.55 8.41 8.37 2ky9A3 HIS 128 HA 0.12 0.10 0.63 -0.75 4.63 4.73 2ky9A3 HIS 128 HB2 0.04 0.02 0.07 -0.04 3.26 3.35 2ky9A3 HIS 128 HB3 0.06 -0.02 -0.05 -0.04 3.20 3.14 2ky9A3 HIS 128 HD2 0.03 -0.02 -0.07 -0.04 6.97 6.86 2ky9A3 HIS 128 HE1 -0.06 -0.15 -0.03 -0.04 7.75 7.47 2ky9A3 HIS 129 H 0.18 0.20 -0.03 -0.55 8.41 8.22 2ky9A3 HIS 129 HA 0.03 0.16 0.87 -0.75 4.63 4.94 2ky9A3 HIS 129 HB2 0.02 -0.03 -0.03 -0.04 3.26 3.18 2ky9A3 HIS 129 HB3 0.01 -0.00 0.10 -0.04 3.20 3.27 2ky9A3 HIS 129 HD2 -0.06 -0.02 -0.12 -0.04 6.97 6.72 2ky9A3 HIS 129 HE1 -0.07 -0.01 -0.00 -0.04 7.75 7.63 2ky9A3 HIS 130 H -0.17 0.18 0.04 -0.55 8.41 7.91 2ky9A3 HIS 130 HA -0.03 0.01 0.20 -0.75 4.63 4.06 2ky9A3 HIS 130 HB2 -0.10 0.03 -0.08 -0.04 3.26 3.08 2ky9A3 HIS 130 HB3 -0.06 0.02 0.05 -0.04 3.20 3.17 2ky9A3 HIS 130 HD2 -0.08 0.08 0.11 -0.04 6.97 7.03 2ky9A3 HIS 130 HE1 -0.08 -0.03 -0.02 -0.04 7.75 7.58 2ky9A3 HIS 131 H -0.23 0.19 0.15 -0.55 8.41 7.97 2ky9A3 HIS 131 HA -0.14 0.09 0.86 -0.75 4.63 4.68 2ky9A3 HIS 131 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.22 2ky9A3 HIS 131 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 2ky9A3 HIS 131 HD2 0.15 -0.00 -0.00 -0.04 6.97 7.07 2ky9A3 HIS 131 HE1 0.04 -0.02 0.01 -0.04 7.75 7.75 2ky9A3 HIS 132 H -0.20 0.15 0.01 -0.55 8.41 7.82 2ky9A3 HIS 132 HA 0.03 0.05 0.16 -0.75 4.63 4.12 2ky9A3 HIS 132 HB2 0.02 0.17 -0.03 -0.04 3.26 3.38 2ky9A3 HIS 132 HB3 0.02 0.00 0.05 -0.04 3.20 3.23 2ky9A3 HIS 132 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 2ky9A3 HIS 132 HE1 0.06 0.01 -0.04 -0.04 7.75 7.73