============================================================================= 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. TYR 13 0.840 -16.571 38.362 -8.851 -99.200 -91.000 HIS 14 0.900 -17.348 32.829 -13.214 -99.200 -91.000 PHE 16 1.000 -9.903 29.834 -13.986 -99.200 -91.000 HIS 32 0.900 -36.977 28.809 -15.036 -99.200 -91.000 TRP 39 1.040 -24.616 32.354 -1.335 -99.200 -91.000 TRP6 39 1.020 -22.549 32.066 -2.445 -99.200 -91.000 PHE 45 1.000 -15.111 23.861 0.480 -99.200 -91.000 TYR 51 0.840 -23.772 21.545 -6.031 -99.200 -91.000 HIS 53 0.900 -25.394 13.982 -11.248 -99.200 -91.000 PHE 54 1.000 -20.334 10.217 -12.215 -99.200 -91.000 PHE 90 1.000 -13.284 35.904 -3.796 -99.200 -91.000 HIS 95 0.900 -20.410 41.868 -5.489 -99.200 -91.000 PHE 100 1.000 -14.061 23.314 -6.023 -99.200 -91.000 HIS 107 0.900 -6.125 9.817 -8.282 -99.200 -91.000 TYR 112 0.840 -11.979 21.280 -11.476 -99.200 -91.000 PHE 121 1.000 -29.705 37.836 -14.667 -99.200 -91.000 TYR 130 0.840 -33.928 34.334 -15.406 -99.200 -91.000 TYR 137 0.840 -13.624 23.155 -16.886 -99.200 -91.000 PHE 153 1.000 -14.628 13.386 -17.539 -99.200 -91.000 HIS 175 0.900 -33.301 19.038 4.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kazB1 SER 13 HA 0.02 0.00 0.21 -0.75 4.49 3.97 3kazB1 SER 13 HB2 0.01 0.09 0.07 -0.04 3.95 4.07 3kazB1 SER 13 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 3kazB1 GLU 14 H -0.05 0.14 0.10 -0.55 8.60 8.24 3kazB1 GLU 14 HA -0.27 0.13 0.34 -0.75 4.29 3.75 3kazB1 GLU 14 HB2 -0.23 0.03 0.12 -0.04 2.09 1.98 3kazB1 GLU 14 HB3 -0.15 -0.06 0.13 -0.04 1.99 1.87 3kazB1 GLU 14 HG2 -0.39 0.00 -0.17 -0.04 2.34 1.74 3kazB1 GLU 14 HG3 -1.27 0.03 -0.03 -0.04 2.34 1.04 3kazB1 GLN 15 H -0.04 0.10 -0.04 -0.55 8.47 7.94 3kazB1 GLN 15 HA -0.01 0.08 0.34 -0.75 4.36 4.02 3kazB1 GLN 15 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 3kazB1 GLN 15 HB3 -0.00 0.06 0.01 -0.04 2.02 2.04 3kazB1 GLN 15 HG2 -0.02 0.05 0.00 -0.04 2.40 2.40 3kazB1 GLN 15 HG3 -0.04 -0.07 0.00 -0.04 2.39 2.24 3kazB1 GLN 15 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 3kazB1 GLN 15 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 3kazB1 LYS 16 H 0.02 0.07 -0.44 -0.55 8.42 7.51 3kazB1 LYS 16 HA 0.02 0.05 0.44 -0.75 4.32 4.07 3kazB1 LYS 16 HB2 0.03 0.23 0.06 -0.04 1.87 2.15 3kazB1 LYS 16 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 3kazB1 LYS 16 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3kazB1 LYS 16 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 3kazB1 LYS 16 HD2 0.02 0.09 0.01 -0.04 1.69 1.77 3kazB1 LYS 16 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3kazB1 LYS 16 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 3kazB1 LYS 16 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3kazB1 THR 17 H 0.09 0.51 -0.09 -0.55 8.28 8.25 3kazB1 THR 17 HA 0.07 0.04 0.51 -0.75 4.39 4.26 3kazB1 THR 17 HB 0.40 0.09 0.14 -0.04 4.32 4.90 3kazB1 THR 17 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.12 3kazB1 LEU 18 H 0.11 0.39 -0.16 -0.55 8.37 8.15 3kazB1 LEU 18 HA 0.12 0.08 0.51 -0.75 4.35 4.30 3kazB1 LEU 18 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 3kazB1 LEU 18 HB3 0.07 -0.06 -0.01 -0.04 1.64 1.60 3kazB1 LEU 18 HG 0.27 0.10 -0.03 -0.04 1.64 1.95 3kazB1 LEU 18 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.77 3kazB1 LEU 18 HD23 0.23 0.00 -0.07 -0.04 0.89 1.01 3kazB1 GLU 19 H 0.04 0.42 -0.20 -0.55 8.60 8.31 3kazB1 GLU 19 HA 0.02 -0.03 0.37 -0.75 4.29 3.89 3kazB1 GLU 19 HB2 0.01 0.17 0.12 -0.04 2.09 2.36 3kazB1 GLU 19 HB3 0.00 -0.07 -0.03 -0.04 1.99 1.85 3kazB1 GLU 19 HG2 0.01 -0.09 0.04 -0.04 2.34 2.25 3kazB1 GLU 19 HG3 0.02 0.53 0.18 -0.04 2.34 3.03 3kazB1 PRO 20 HA -0.02 0.04 0.44 -0.51 4.44 4.39 3kazB1 PRO 20 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 3kazB1 PRO 20 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 3kazB1 PRO 20 HG2 0.02 0.18 0.06 -0.04 2.03 2.24 3kazB1 PRO 20 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3kazB1 PRO 20 HD2 0.03 0.16 -0.30 -0.04 3.68 3.54 3kazB1 PRO 20 HD3 0.01 0.08 0.08 -0.04 3.65 3.78 3kazB1 VAL 21 H 0.06 0.29 -0.37 -0.55 8.24 7.67 3kazB1 VAL 21 HA 0.16 0.03 0.45 -0.75 4.13 4.03 3kazB1 VAL 21 HB 0.13 0.10 0.16 -0.04 2.12 2.47 3kazB1 VAL 21 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.04 3kazB1 VAL 21 HG23 0.08 0.04 0.04 -0.04 0.95 1.06 3kazB1 ILE 22 H 0.09 0.69 -0.03 -0.55 8.25 8.44 3kazB1 ILE 22 HA 0.25 -0.01 0.33 -0.75 4.18 3.99 3kazB1 ILE 22 HB 0.03 0.13 0.13 -0.04 1.89 2.14 3kazB1 ILE 22 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.29 3kazB1 ILE 22 HG13 0.04 0.03 -0.00 -0.04 1.21 1.24 3kazB1 ILE 22 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 3kazB1 ILE 22 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.66 3kazB1 LYS 23 H 0.00 0.52 -0.18 -0.55 8.42 8.21 3kazB1 LYS 23 HA -0.04 0.01 0.32 -0.75 4.32 3.85 3kazB1 LYS 23 HB2 -0.06 0.05 0.03 -0.04 1.87 1.85 3kazB1 LYS 23 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.67 3kazB1 LYS 23 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.47 3kazB1 LYS 23 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.27 3kazB1 LYS 23 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3kazB1 LYS 23 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 3kazB1 LYS 23 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.85 3kazB1 LYS 23 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3kazB1 THR 24 H -0.11 0.39 -0.36 -0.55 8.28 7.66 3kazB1 THR 24 HA -0.28 0.07 0.54 -0.75 4.39 3.96 3kazB1 THR 24 HB -0.61 0.03 0.14 -0.04 4.32 3.85 3kazB1 THR 24 HG23 -0.80 -0.03 -0.06 -0.04 1.22 0.29 3kazB1 TYR 25 H -0.07 0.50 0.00 -0.55 8.29 8.18 3kazB1 TYR 25 HA -0.27 0.19 0.87 -0.75 4.56 4.59 3kazB1 TYR 25 HB2 -0.36 0.07 -0.03 -0.04 3.06 2.71 3kazB1 TYR 25 HB3 -0.35 -0.06 -0.05 -0.04 2.98 2.48 3kazB1 TYR 25 HD2 -0.14 0.07 -0.01 -0.04 7.15 7.03 3kazB1 TYR 25 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 3kazB1 HIS 26 H -0.01 0.47 0.03 -0.55 8.41 8.36 3kazB1 HIS 26 HA -0.19 0.20 0.57 -0.75 4.63 4.47 3kazB1 HIS 26 HB2 -0.02 0.08 0.12 -0.04 3.26 3.40 3kazB1 HIS 26 HB3 -0.03 -0.07 0.06 -0.04 3.20 3.12 3kazB1 HIS 26 HD2 0.08 0.02 -0.30 -0.04 6.97 6.73 3kazB1 HIS 26 HE1 0.09 0.18 -0.32 -0.04 7.75 7.65 3kazB1 GLN 27 H -0.20 0.14 -0.17 -0.55 8.47 7.70 3kazB1 GLN 27 HA -0.11 0.06 0.52 -0.75 4.36 4.08 3kazB1 GLN 27 HB2 -0.14 0.05 -0.02 -0.04 2.15 2.00 3kazB1 GLN 27 HB3 -0.07 0.02 -0.05 -0.04 2.02 1.88 3kazB1 GLN 27 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.19 3kazB1 GLN 27 HG3 -0.06 0.11 -0.06 -0.04 2.39 2.34 3kazB1 GLN 27 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.82 3kazB1 GLN 27 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 3kazB1 PHE 28 H 0.07 0.17 0.12 -0.55 8.34 8.16 3kazB1 PHE 28 HA -0.04 0.16 0.70 -0.75 4.62 4.68 3kazB1 PHE 28 HB2 -0.05 0.06 -0.04 -0.04 3.15 3.08 3kazB1 PHE 28 HB3 -0.04 -0.08 0.07 -0.04 3.06 2.97 3kazB1 PHE 28 HD2 -0.06 -0.04 -0.09 -0.04 7.28 7.04 3kazB1 PHE 28 HE2 -0.06 -0.05 -0.24 -0.04 7.38 6.98 3kazB1 PHE 28 HZ -0.06 -0.03 -0.31 -0.04 7.32 6.88 3kazB1 GLU 29 H 0.14 0.08 0.07 -0.55 8.60 8.35 3kazB1 GLU 29 HA 0.03 0.09 0.49 -0.75 4.29 4.15 3kazB1 GLU 29 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 3kazB1 GLU 29 HB3 0.03 -0.17 -0.10 -0.04 1.99 1.70 3kazB1 GLU 29 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 3kazB1 GLU 29 HG3 0.02 0.03 0.08 -0.04 2.34 2.42 3kazB1 PRO 30 HA 0.02 0.19 0.44 -0.51 4.44 4.58 3kazB1 PRO 30 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 3kazB1 PRO 30 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3kazB1 PRO 30 HG2 0.01 -0.01 0.03 -0.04 2.03 2.01 3kazB1 PRO 30 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 3kazB1 PRO 30 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 3kazB1 PRO 30 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 3kazB1 ASP 31 H 0.01 -0.01 -0.28 -0.55 8.40 7.58 3kazB1 ASP 31 HA 0.00 0.01 0.38 -0.75 4.63 4.27 3kazB1 ASP 31 HB2 -0.00 0.06 -0.11 -0.04 2.71 2.62 3kazB1 ASP 31 HB3 -0.01 -0.06 -0.12 -0.04 2.70 2.47 3kazB1 PRO 32 HA 0.00 0.23 0.64 -0.51 4.44 4.80 3kazB1 PRO 32 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 3kazB1 PRO 32 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 3kazB1 PRO 32 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 3kazB1 PRO 32 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 3kazB1 PRO 32 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 3kazB1 PRO 32 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 3kazB1 THR 33 H 0.00 0.06 -0.15 -0.55 8.28 7.65 3kazB1 THR 33 HA 0.01 0.17 0.74 -0.75 4.39 4.55 3kazB1 THR 33 HB 0.01 0.02 0.15 -0.04 4.32 4.46 3kazB1 THR 33 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 3kazB1 THR 34 H -0.00 0.29 -0.38 -0.55 8.28 7.64 3kazB1 THR 34 HA 0.01 0.11 1.09 -0.75 4.39 4.85 3kazB1 THR 34 HB -0.05 0.06 -0.08 -0.04 4.32 4.21 3kazB1 THR 34 HG23 -0.03 -0.05 -0.27 -0.04 1.22 0.84 3kazB1 CYS 35 H 0.03 0.69 0.26 -0.55 8.50 8.93 3kazB1 CYS 35 HA 0.01 0.13 0.83 -0.75 4.58 4.80 3kazB1 CYS 35 HB2 0.08 -0.05 -0.01 -0.04 2.97 2.94 3kazB1 CYS 35 HB3 0.14 0.02 0.03 -0.04 2.97 3.13 3kazB1 THR 36 H -0.07 0.24 0.20 -0.55 8.28 8.10 3kazB1 THR 36 HA -0.40 0.34 0.97 -0.75 4.39 4.55 3kazB1 THR 36 HB -0.07 0.09 0.16 -0.04 4.32 4.46 3kazB1 THR 36 HG23 -0.15 -0.01 -0.19 -0.04 1.22 0.83 3kazB1 SER 37 H -0.61 0.49 0.38 -0.55 8.46 8.17 3kazB1 SER 37 HA -0.14 0.09 0.73 -0.75 4.49 4.42 3kazB1 SER 37 HB2 -0.18 0.06 -0.35 -0.04 3.95 3.44 3kazB1 SER 37 HB3 -0.58 -0.03 -0.15 -0.04 3.93 3.13 3kazB1 LEU 38 H -0.05 0.21 0.18 -0.55 8.37 8.17 3kazB1 LEU 38 HA -0.01 0.23 0.97 -0.75 4.35 4.79 3kazB1 LEU 38 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.57 3kazB1 LEU 38 HB3 -0.03 -0.05 0.13 -0.04 1.64 1.66 3kazB1 LEU 38 HG -0.06 -0.00 -0.38 -0.04 1.64 1.16 3kazB1 LEU 38 HD13 -0.24 0.02 -0.15 -0.04 0.93 0.53 3kazB1 LEU 38 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 3kazB1 ILE 39 H 0.06 0.88 0.35 -0.55 8.25 8.98 3kazB1 ILE 39 HA 0.05 0.13 1.00 -0.75 4.18 4.60 3kazB1 ILE 39 HB 0.12 0.04 0.08 -0.04 1.89 2.10 3kazB1 ILE 39 HG12 0.15 0.02 -0.01 -0.04 1.49 1.61 3kazB1 ILE 39 HG13 0.11 0.01 -0.18 -0.04 1.21 1.12 3kazB1 ILE 39 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 3kazB1 ILE 39 HD13 0.30 -0.02 -0.14 -0.04 0.88 0.98 3kazB1 THR 40 H 0.03 0.19 0.19 -0.55 8.28 8.14 3kazB1 THR 40 HA 0.02 0.35 1.04 -0.75 4.39 5.05 3kazB1 THR 40 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 3kazB1 THR 40 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 3kazB1 GLN 41 H 0.05 0.78 0.32 -0.55 8.47 9.08 3kazB1 GLN 41 HA 0.03 0.12 0.82 -0.75 4.36 4.58 3kazB1 GLN 41 HB2 0.05 0.01 -0.15 -0.04 2.15 2.02 3kazB1 GLN 41 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 3kazB1 GLN 41 HG2 0.04 0.13 -0.29 -0.04 2.40 2.24 3kazB1 GLN 41 HG3 0.03 0.02 -0.48 -0.04 2.39 1.92 3kazB1 GLN 41 HE21 0.03 -0.08 0.06 -0.04 6.97 6.94 3kazB1 GLN 41 HE22 0.01 0.42 0.06 -0.04 7.69 8.13 3kazB1 ARG 42 H 0.00 0.14 0.13 -0.55 8.46 8.18 3kazB1 ARG 42 HA 0.05 0.26 0.95 -0.75 4.34 4.85 3kazB1 ARG 42 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.86 3kazB1 ARG 42 HB3 -0.11 -0.01 0.10 -0.04 1.80 1.74 3kazB1 ARG 42 HG2 -0.36 0.00 -0.16 -0.04 1.67 1.11 3kazB1 ARG 42 HG3 0.12 0.06 -0.01 -0.04 1.67 1.79 3kazB1 ARG 42 HD2 -0.41 -0.00 -0.07 -0.04 3.22 2.69 3kazB1 ARG 42 HD3 -0.74 -0.03 -0.08 -0.04 3.22 2.32 3kazB1 ILE 43 H 0.03 0.76 0.42 -0.55 8.25 8.91 3kazB1 ILE 43 HA -0.05 0.17 0.88 -0.75 4.18 4.43 3kazB1 ILE 43 HB 0.03 -0.06 0.09 -0.04 1.89 1.91 3kazB1 ILE 43 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 3kazB1 ILE 43 HG13 0.02 -0.04 -0.52 -0.04 1.21 0.64 3kazB1 ILE 43 HG23 0.03 0.01 -0.18 -0.04 0.93 0.74 3kazB1 ILE 43 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 3kazB1 HIS 44 H 0.04 0.22 0.06 -0.55 8.41 8.18 3kazB1 HIS 44 HA 0.13 0.09 0.79 -0.75 4.63 4.89 3kazB1 HIS 44 HB2 0.03 0.04 0.22 -0.04 3.26 3.51 3kazB1 HIS 44 HB3 0.05 0.04 0.17 -0.04 3.20 3.42 3kazB1 HIS 44 HD2 0.00 0.04 0.01 -0.04 6.97 6.98 3kazB1 HIS 44 HE1 -0.20 -0.04 -0.07 -0.04 7.75 7.39 3kazB1 ALA 45 H 0.10 0.48 -0.02 -0.55 8.40 8.41 3kazB1 ALA 45 HA 0.08 0.16 0.49 -0.75 4.34 4.31 3kazB1 ALA 45 HB3 0.05 0.03 -0.20 -0.04 1.41 1.25 3kazB1 PRO 46 HA 0.02 0.09 0.52 -0.51 4.44 4.56 3kazB1 PRO 46 HB2 0.02 -0.14 0.01 -0.04 2.28 2.13 3kazB1 PRO 46 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 3kazB1 PRO 46 HG2 0.02 0.09 0.07 -0.04 2.03 2.16 3kazB1 PRO 46 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 3kazB1 PRO 46 HD2 0.03 0.17 0.18 -0.04 3.68 4.02 3kazB1 PRO 46 HD3 0.05 0.22 0.17 -0.04 3.65 4.05 3kazB1 ALA 47 H -0.02 0.19 0.12 -0.55 8.40 8.15 3kazB1 ALA 47 HA 0.04 0.10 0.43 -0.75 4.34 4.15 3kazB1 ALA 47 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 3kazB1 SER 48 H 0.02 0.06 -0.28 -0.55 8.46 7.71 3kazB1 SER 48 HA 0.10 0.11 0.45 -0.75 4.49 4.39 3kazB1 SER 48 HB2 0.04 0.06 0.03 -0.04 3.95 4.04 3kazB1 SER 48 HB3 0.02 -0.01 0.05 -0.04 3.93 3.94 3kazB1 VAL 49 H 0.04 0.28 -0.47 -0.55 8.24 7.54 3kazB1 VAL 49 HA 0.03 0.13 0.75 -0.75 4.13 4.28 3kazB1 VAL 49 HB 0.03 0.09 0.08 -0.04 2.12 2.27 3kazB1 VAL 49 HG13 0.00 0.04 -0.01 -0.04 0.97 0.96 3kazB1 VAL 49 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.85 3kazB1 VAL 50 H 0.06 0.28 -0.04 -0.55 8.24 7.99 3kazB1 VAL 50 HA 0.00 0.12 0.31 -0.75 4.13 3.81 3kazB1 VAL 50 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 3kazB1 VAL 50 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 3kazB1 VAL 50 HG23 0.03 0.04 -0.15 -0.04 0.95 0.83 3kazB1 TRP 51 H 0.25 0.63 -0.02 -0.55 7.97 8.28 3kazB1 TRP 51 HA -0.02 -0.00 0.29 -0.75 4.62 4.12 3kazB1 TRP 51 HB2 -0.03 -0.01 0.10 -0.04 3.23 3.26 3kazB1 TRP 51 HB3 -0.02 0.09 0.10 -0.04 3.23 3.36 3kazB1 TRP 51 HD1 -0.02 0.03 -0.06 -0.04 7.22 7.12 3kazB1 TRP 51 HE1 -0.03 -0.05 0.00 -0.04 10.20 10.07 3kazB1 TRP 51 HE3 -0.00 0.02 -0.07 -0.04 7.59 7.49 3kazB1 TRP 51 HZ2 -0.05 -0.09 -0.13 -0.04 7.44 7.13 3kazB1 TRP 51 HZ3 0.02 0.09 -0.40 -0.04 7.13 6.80 3kazB1 TRP 51 HH2 -0.03 0.10 -0.38 -0.04 7.19 6.84 3kazB1 PRO 52 HA -0.35 -0.02 0.20 -0.51 4.44 3.77 3kazB1 PRO 52 HB2 -0.04 0.08 -0.11 -0.04 2.28 2.17 3kazB1 PRO 52 HB3 -0.06 -0.03 0.03 -0.04 2.02 1.92 3kazB1 PRO 52 HG2 0.03 0.18 0.04 -0.04 2.03 2.23 3kazB1 PRO 52 HG3 0.06 -0.05 0.01 -0.04 2.03 2.01 3kazB1 PRO 52 HD2 0.07 0.25 -0.85 -0.04 3.68 3.11 3kazB1 PRO 52 HD3 0.23 0.03 -0.13 -0.04 3.65 3.73 3kazB1 LEU 53 H -0.09 0.41 -0.52 -0.55 8.37 7.63 3kazB1 LEU 53 HA -0.04 0.03 0.46 -0.75 4.35 4.05 3kazB1 LEU 53 HB2 -0.14 0.25 0.10 -0.04 1.64 1.80 3kazB1 LEU 53 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.32 3kazB1 LEU 53 HG -0.06 0.01 -0.05 -0.04 1.64 1.50 3kazB1 LEU 53 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3kazB1 LEU 53 HD23 -0.03 -0.04 -0.00 -0.04 0.89 0.78 3kazB1 ILE 54 H -0.19 0.34 -0.12 -0.55 8.25 7.73 3kazB1 ILE 54 HA 0.02 0.09 0.43 -0.75 4.18 3.97 3kazB1 ILE 54 HB -0.13 0.08 0.06 -0.04 1.89 1.85 3kazB1 ILE 54 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.30 3kazB1 ILE 54 HG13 -0.27 -0.01 -0.15 -0.04 1.21 0.74 3kazB1 ILE 54 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 3kazB1 ILE 54 HD13 0.09 -0.00 -0.18 -0.04 0.88 0.75 3kazB1 ARG 55 H -0.59 0.48 -0.12 -0.55 8.46 7.68 3kazB1 ARG 55 HA -0.50 0.02 0.20 -0.75 4.34 3.31 3kazB1 ARG 55 HB2 -2.08 -0.02 -0.04 -0.04 1.90 -0.28 3kazB1 ARG 55 HB3 -0.75 0.03 -0.02 -0.04 1.80 1.02 3kazB1 ARG 55 HG2 -0.32 -0.05 -0.06 -0.04 1.67 1.21 3kazB1 ARG 55 HG3 -0.25 0.00 -0.10 -0.04 1.67 1.28 3kazB1 ARG 55 HD2 -0.27 0.05 0.07 -0.04 3.22 3.03 3kazB1 ARG 55 HD3 -0.23 -0.03 -0.05 -0.04 3.22 2.86 3kazB1 ARG 56 H -0.17 0.39 -0.46 -0.55 8.46 7.67 3kazB1 ARG 56 HA -0.05 -0.03 0.46 -0.75 4.34 3.97 3kazB1 ARG 56 HB2 -0.06 0.07 0.10 -0.04 1.90 1.96 3kazB1 ARG 56 HB3 -0.04 0.14 0.14 -0.04 1.80 1.99 3kazB1 ARG 56 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 3kazB1 ARG 56 HG3 -0.03 -0.22 -0.19 -0.04 1.67 1.19 3kazB1 ARG 56 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 3kazB1 ARG 56 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 3kazB1 PHE 57 H 0.11 0.25 0.26 -0.55 8.34 8.40 3kazB1 PHE 57 HA -0.09 0.15 -0.06 -0.75 4.62 3.87 3kazB1 PHE 57 HB2 -0.07 0.16 0.10 -0.04 3.15 3.31 3kazB1 PHE 57 HB3 -0.06 -0.10 0.02 -0.04 3.06 2.88 3kazB1 PHE 57 HD2 -0.06 0.03 -0.18 -0.04 7.28 7.03 3kazB1 PHE 57 HE2 -0.09 -0.00 -0.19 -0.04 7.38 7.05 3kazB1 PHE 57 HZ -0.04 -0.05 -0.46 -0.04 7.32 6.72 3kazB1 ASP 58 H 0.01 0.05 -0.33 -0.55 8.40 7.59 3kazB1 ASP 58 HA -0.18 0.06 0.36 -0.75 4.63 4.13 3kazB1 ASP 58 HB2 -0.00 -0.06 -0.06 -0.04 2.71 2.55 3kazB1 ASP 58 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.66 3kazB1 ASN 59 H -0.09 0.59 -0.42 -0.55 8.53 8.05 3kazB1 ASN 59 HA -0.09 0.17 0.94 -0.75 4.76 5.02 3kazB1 ASN 59 HB2 -0.04 -0.07 -0.18 -0.04 2.88 2.55 3kazB1 ASN 59 HB3 -0.02 0.10 0.13 -0.04 2.79 2.96 3kazB1 ASN 59 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 3kazB1 ASN 59 HD22 -0.06 0.10 0.08 -0.04 7.74 7.81 3kazB1 PRO 60 HA -0.27 0.17 0.32 -0.51 4.44 4.14 3kazB1 PRO 60 HB2 -0.34 -0.02 -0.11 -0.04 2.28 1.77 3kazB1 PRO 60 HB3 -0.32 0.07 -0.02 -0.04 2.02 1.71 3kazB1 PRO 60 HG2 -0.24 -0.02 -0.13 -0.04 2.03 1.61 3kazB1 PRO 60 HG3 -0.36 0.04 -0.09 -0.04 2.03 1.58 3kazB1 PRO 60 HD2 -0.20 0.16 -0.33 -0.04 3.68 3.26 3kazB1 PRO 60 HD3 -0.30 0.39 -0.22 -0.04 3.65 3.48 3kazB1 GLU 61 H -0.16 0.13 -0.34 -0.55 8.60 7.69 3kazB1 GLU 61 HA -0.17 0.15 0.46 -0.75 4.29 3.98 3kazB1 GLU 61 HB2 -0.09 0.17 0.02 -0.04 2.09 2.15 3kazB1 GLU 61 HB3 -0.10 -0.10 -0.21 -0.04 1.99 1.54 3kazB1 GLU 61 HG2 -0.07 0.01 -0.24 -0.04 2.34 1.99 3kazB1 GLU 61 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.21 3kazB1 ARG 62 H -0.07 0.36 -0.43 -0.55 8.46 7.77 3kazB1 ARG 62 HA -0.02 0.04 0.43 -0.75 4.34 4.04 3kazB1 ARG 62 HB2 0.14 0.07 0.02 -0.04 1.90 2.09 3kazB1 ARG 62 HB3 0.08 -0.04 -0.05 -0.04 1.80 1.75 3kazB1 ARG 62 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 3kazB1 ARG 62 HG3 0.02 0.15 0.10 -0.04 1.67 1.89 3kazB1 ARG 62 HD2 0.06 0.02 0.00 -0.04 3.22 3.26 3kazB1 ARG 62 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.23 3kazB1 TYR 63 H -0.22 0.27 -0.20 -0.55 8.29 7.60 3kazB1 TYR 63 HA -0.13 0.20 0.69 -0.75 4.56 4.57 3kazB1 TYR 63 HB2 -0.04 -0.08 -0.02 -0.04 3.06 2.88 3kazB1 TYR 63 HB3 -0.04 0.02 -0.24 -0.04 2.98 2.68 3kazB1 TYR 63 HD2 -0.02 0.04 -0.16 -0.04 7.15 6.97 3kazB1 TYR 63 HE2 0.01 0.07 -0.16 -0.04 6.85 6.73 3kazB1 LYS 64 H -0.44 0.54 0.16 -0.55 8.42 8.12 3kazB1 LYS 64 HA -0.20 0.09 0.92 -0.75 4.32 4.37 3kazB1 LYS 64 HB2 -0.25 -0.02 -0.08 -0.04 1.87 1.47 3kazB1 LYS 64 HB3 -0.13 0.00 -0.07 -0.04 1.79 1.56 3kazB1 LYS 64 HG2 -0.43 -0.02 -0.14 -0.04 1.46 0.83 3kazB1 LYS 64 HG3 -0.87 0.16 0.02 -0.04 1.46 0.72 3kazB1 LYS 64 HD2 -0.25 -0.04 -0.13 -0.04 1.69 1.22 3kazB1 LYS 64 HD3 -0.12 -0.02 -0.10 -0.04 1.68 1.40 3kazB1 LYS 64 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3kazB1 LYS 64 HE3 -0.35 0.03 -0.08 -0.04 2.99 2.55 3kazB1 HIS 65 H 0.01 0.09 0.13 -0.55 8.41 8.10 3kazB1 HIS 65 HA -0.19 0.16 0.41 -0.75 4.63 4.25 3kazB1 HIS 65 HB2 -0.09 -0.02 0.05 -0.04 3.26 3.16 3kazB1 HIS 65 HB3 -0.75 -0.04 0.04 -0.04 3.20 2.40 3kazB1 HIS 65 HD2 -0.18 -0.01 -0.04 -0.04 6.97 6.69 3kazB1 HIS 65 HE1 0.01 0.13 -0.04 -0.04 7.75 7.80 3kazB1 PHE 66 H -0.29 0.16 0.10 -0.55 8.34 7.76 3kazB1 PHE 66 HA 0.02 -0.01 0.34 -0.75 4.62 4.21 3kazB1 PHE 66 HB2 0.01 0.20 0.09 -0.04 3.15 3.41 3kazB1 PHE 66 HB3 0.01 0.14 0.26 -0.04 3.06 3.44 3kazB1 PHE 66 HD2 0.03 0.09 -0.17 -0.04 7.28 7.19 3kazB1 PHE 66 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 3kazB1 PHE 66 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 3kazB1 VAL 67 H -0.01 0.33 -0.76 -0.55 8.24 7.24 3kazB1 VAL 67 HA 0.00 0.16 0.87 -0.75 4.13 4.41 3kazB1 VAL 67 HB -0.10 0.15 -0.06 -0.04 2.12 2.07 3kazB1 VAL 67 HG13 -0.10 -0.01 -0.40 -0.04 0.97 0.42 3kazB1 VAL 67 HG23 -0.06 0.01 -0.24 -0.04 0.95 0.62 3kazB1 LYS 68 H -0.00 0.35 0.13 -0.55 8.42 8.34 3kazB1 LYS 68 HA -0.03 0.12 0.68 -0.75 4.32 4.34 3kazB1 LYS 68 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 3kazB1 LYS 68 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 3kazB1 LYS 68 HG2 0.00 0.22 0.01 -0.04 1.46 1.65 3kazB1 LYS 68 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 3kazB1 LYS 68 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 3kazB1 LYS 68 HD3 0.00 -0.02 -0.13 -0.04 1.68 1.49 3kazB1 LYS 68 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3kazB1 LYS 68 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 3kazB1 ARG 69 H -0.04 0.28 0.21 -0.55 8.46 8.36 3kazB1 ARG 69 HA -0.05 0.24 0.92 -0.75 4.34 4.70 3kazB1 ARG 69 HB2 -0.03 0.00 -0.16 -0.04 1.90 1.67 3kazB1 ARG 69 HB3 -0.03 -0.07 0.01 -0.04 1.80 1.67 3kazB1 ARG 69 HG2 -0.04 -0.00 -0.22 -0.04 1.67 1.37 3kazB1 ARG 69 HG3 -0.04 0.04 0.06 -0.04 1.67 1.69 3kazB1 ARG 69 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.14 3kazB1 ARG 69 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 3kazB1 CYS 70 H -0.07 0.32 0.20 -0.55 8.50 8.41 3kazB1 CYS 70 HA -0.09 0.31 0.95 -0.75 4.58 5.00 3kazB1 CYS 70 HB2 -0.14 -0.05 -0.20 -0.04 2.97 2.54 3kazB1 CYS 70 HB3 -0.13 0.04 0.04 -0.04 2.97 2.88 3kazB1 ARG 71 H -0.07 0.50 0.36 -0.55 8.46 8.70 3kazB1 ARG 71 HA -0.05 0.17 0.49 -0.75 4.34 4.19 3kazB1 ARG 71 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 3kazB1 ARG 71 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 3kazB1 ARG 71 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.52 3kazB1 ARG 71 HG3 -0.03 -0.08 -0.17 -0.04 1.67 1.35 3kazB1 ARG 71 HD2 -0.01 0.09 -0.04 -0.04 3.22 3.21 3kazB1 ARG 71 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3kazB1 LEU 72 H -0.02 0.15 0.16 -0.55 8.37 8.11 3kazB1 LEU 72 HA 0.02 0.11 0.67 -0.75 4.35 4.40 3kazB1 LEU 72 HB2 0.01 -0.03 0.12 -0.04 1.64 1.71 3kazB1 LEU 72 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 3kazB1 LEU 72 HG 0.08 0.10 -0.17 -0.04 1.64 1.61 3kazB1 LEU 72 HD13 0.16 -0.01 -0.26 -0.04 0.93 0.78 3kazB1 LEU 72 HD23 0.05 0.00 -0.24 -0.04 0.89 0.66 3kazB1 ILE 73 H 0.02 0.65 0.46 -0.55 8.25 8.84 3kazB1 ILE 73 HA 0.01 0.22 0.98 -0.75 4.18 4.62 3kazB1 ILE 73 HB 0.02 -0.00 0.03 -0.04 1.89 1.89 3kazB1 ILE 73 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.44 3kazB1 ILE 73 HG13 -0.01 -0.01 -0.17 -0.04 1.21 0.98 3kazB1 ILE 73 HG23 0.01 -0.01 0.08 -0.04 0.93 0.96 3kazB1 ILE 73 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 3kazB1 SER 74 H 0.04 0.35 0.30 -0.55 8.46 8.60 3kazB1 SER 74 HA 0.02 0.12 0.70 -0.75 4.49 4.58 3kazB1 SER 74 HB2 0.03 0.05 -0.18 -0.04 3.95 3.81 3kazB1 SER 74 HB3 0.04 -0.07 0.08 -0.04 3.93 3.94 3kazB1 GLY 75 H 0.02 0.14 0.13 -0.55 8.43 8.17 3kazB1 GLY 75 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 3kazB1 GLY 75 HA3 0.02 0.08 0.62 -0.51 4.01 4.21 3kazB1 ASP 76 H 0.01 0.04 0.18 -0.55 8.40 8.07 3kazB1 ASP 76 HA 0.01 0.28 0.88 -0.75 4.63 5.04 3kazB1 ASP 76 HB2 0.00 -0.04 0.03 -0.04 2.71 2.67 3kazB1 ASP 76 HB3 0.00 0.05 0.16 -0.04 2.70 2.87 3kazB1 GLY 77 H 0.01 0.02 0.11 -0.55 8.43 8.02 3kazB1 GLY 77 HA2 0.06 0.02 0.23 -0.51 4.01 3.81 3kazB1 GLY 77 HA3 0.02 0.23 0.84 -0.51 4.01 4.59 3kazB1 ASP 78 H -0.03 -0.07 0.05 -0.55 8.40 7.80 3kazB1 ASP 78 HA -0.08 0.28 0.92 -0.75 4.63 5.00 3kazB1 ASP 78 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 3kazB1 ASP 78 HB3 -0.04 -0.07 0.20 -0.04 2.70 2.74 3kazB1 VAL 79 H -0.07 0.10 0.13 -0.55 8.24 7.85 3kazB1 VAL 79 HA -0.12 0.09 0.24 -0.75 4.13 3.58 3kazB1 VAL 79 HB -0.03 -0.04 0.10 -0.04 2.12 2.10 3kazB1 VAL 79 HG13 0.01 0.05 -0.13 -0.04 0.97 0.85 3kazB1 VAL 79 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 3kazB1 GLY 80 H -0.06 0.80 0.34 -0.55 8.43 8.96 3kazB1 GLY 80 HA2 0.00 0.02 0.39 -0.51 4.01 3.91 3kazB1 GLY 80 HA3 -0.01 0.08 0.75 -0.51 4.01 4.32 3kazB1 SER 81 H -0.09 0.48 -0.01 -0.55 8.46 8.28 3kazB1 SER 81 HA 0.02 0.08 0.49 -0.75 4.49 4.33 3kazB1 SER 81 HB2 -0.14 0.01 0.01 -0.04 3.95 3.80 3kazB1 SER 81 HB3 0.12 0.07 -0.01 -0.04 3.93 4.07 3kazB1 VAL 82 H 0.09 0.54 0.37 -0.55 8.24 8.69 3kazB1 VAL 82 HA 0.21 0.33 1.25 -0.75 4.13 5.16 3kazB1 VAL 82 HB 0.06 -0.10 0.10 -0.04 2.12 2.14 3kazB1 VAL 82 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 3kazB1 VAL 82 HG23 0.06 0.04 -0.15 -0.04 0.95 0.86 3kazB1 ARG 83 H 0.15 0.69 0.38 -0.55 8.46 9.13 3kazB1 ARG 83 HA -0.02 0.13 1.07 -0.75 4.34 4.76 3kazB1 ARG 83 HB2 -0.24 0.07 -0.06 -0.04 1.90 1.63 3kazB1 ARG 83 HB3 -0.31 -0.03 -0.14 -0.04 1.80 1.28 3kazB1 ARG 83 HG2 -0.32 0.07 0.10 -0.04 1.67 1.48 3kazB1 ARG 83 HG3 -0.30 -0.08 -0.13 -0.04 1.67 1.12 3kazB1 ARG 83 HD2 -0.65 0.05 -0.08 -0.04 3.22 2.50 3kazB1 ARG 83 HD3 -1.95 0.06 -0.09 -0.04 3.22 1.19 3kazB1 GLU 84 H -0.05 0.72 0.39 -0.55 8.60 9.10 3kazB1 GLU 84 HA -0.03 0.24 1.07 -0.75 4.29 4.81 3kazB1 GLU 84 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 3kazB1 GLU 84 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.03 3kazB1 GLU 84 HG2 -0.02 -0.01 -0.23 -0.04 2.34 2.04 3kazB1 GLU 84 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.26 3kazB1 VAL 85 H -0.06 0.77 0.34 -0.55 8.24 8.74 3kazB1 VAL 85 HA -0.09 0.25 0.95 -0.75 4.13 4.49 3kazB1 VAL 85 HB -0.07 -0.05 0.09 -0.04 2.12 2.04 3kazB1 VAL 85 HG13 -0.07 -0.01 -0.30 -0.04 0.97 0.55 3kazB1 VAL 85 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.54 3kazB1 THR 86 H -0.04 0.63 0.32 -0.55 8.28 8.64 3kazB1 THR 86 HA -0.00 0.28 1.16 -0.75 4.39 5.08 3kazB1 THR 86 HB -0.01 -0.02 -0.00 -0.04 4.32 4.24 3kazB1 THR 86 HG23 -0.02 -0.03 0.10 -0.04 1.22 1.23 3kazB1 VAL 87 H 0.02 0.64 0.35 -0.55 8.24 8.70 3kazB1 VAL 87 HA 0.04 0.27 0.86 -0.75 4.13 4.54 3kazB1 VAL 87 HB 0.01 -0.04 -0.11 -0.04 2.12 1.93 3kazB1 VAL 87 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3kazB1 VAL 87 HG23 0.04 0.04 -0.10 -0.04 0.95 0.89 3kazB1 ILE 88 H 0.13 0.86 0.41 -0.55 8.25 9.10 3kazB1 ILE 88 HA 0.05 0.13 1.06 -0.75 4.18 4.66 3kazB1 ILE 88 HB 0.08 0.05 0.09 -0.04 1.89 2.07 3kazB1 ILE 88 HG12 0.13 -0.03 0.04 -0.04 1.49 1.59 3kazB1 ILE 88 HG13 0.35 -0.01 0.10 -0.04 1.21 1.61 3kazB1 ILE 88 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3kazB1 ILE 88 HD13 0.09 -0.00 -0.05 -0.04 0.88 0.88 3kazB1 SER 89 H 0.03 0.33 0.11 -0.55 8.46 8.39 3kazB1 SER 89 HA -0.02 0.13 0.53 -0.75 4.49 4.37 3kazB1 SER 89 HB2 -0.08 -0.07 0.16 -0.04 3.95 3.93 3kazB1 SER 89 HB3 -0.04 0.05 -0.27 -0.04 3.93 3.64 3kazB1 GLY 90 H -0.05 0.09 0.14 -0.55 8.43 8.06 3kazB1 GLY 90 HA2 -0.00 0.10 0.59 -0.51 4.01 4.19 3kazB1 GLY 90 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 3kazB1 LEU 91 H -0.04 -0.09 -0.14 -0.55 8.37 7.56 3kazB1 LEU 91 HA -0.04 0.09 0.49 -0.75 4.35 4.14 3kazB1 LEU 91 HB2 -0.07 -0.07 0.02 -0.04 1.64 1.48 3kazB1 LEU 91 HB3 -0.07 0.14 0.08 -0.04 1.64 1.75 3kazB1 LEU 91 HG -0.07 0.04 0.04 -0.04 1.64 1.60 3kazB1 LEU 91 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3kazB1 LEU 91 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.73 3kazB1 PRO 92 HA -0.01 0.05 0.48 -0.51 4.44 4.45 3kazB1 PRO 92 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 3kazB1 PRO 92 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3kazB1 PRO 92 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 3kazB1 PRO 92 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 3kazB1 PRO 92 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 3kazB1 PRO 92 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 3kazB1 ALA 93 H 0.00 0.04 0.15 -0.55 8.40 8.05 3kazB1 ALA 93 HA 0.01 0.14 0.45 -0.75 4.34 4.19 3kazB1 ALA 93 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 3kazB1 SER 94 H 0.03 0.36 0.33 -0.55 8.46 8.63 3kazB1 SER 94 HA 0.05 0.16 0.85 -0.75 4.49 4.79 3kazB1 SER 94 HB2 0.14 -0.02 -0.14 -0.04 3.95 3.90 3kazB1 SER 94 HB3 0.20 0.02 0.07 -0.04 3.93 4.17 3kazB1 THR 95 H 0.07 0.22 0.21 -0.55 8.28 8.23 3kazB1 THR 95 HA 0.01 0.26 0.96 -0.75 4.39 4.87 3kazB1 THR 95 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 3kazB1 THR 95 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 3kazB1 SER 96 H -0.01 0.73 0.37 -0.55 8.46 9.01 3kazB1 SER 96 HA -0.03 0.12 0.42 -0.75 4.49 4.25 3kazB1 SER 96 HB2 -0.02 0.06 0.31 -0.04 3.95 4.25 3kazB1 SER 96 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 3kazB1 THR 97 H -0.00 0.61 0.37 -0.55 8.28 8.71 3kazB1 THR 97 HA -0.00 0.41 1.09 -0.75 4.39 5.14 3kazB1 THR 97 HB 0.01 0.02 -0.10 -0.04 4.32 4.22 3kazB1 THR 97 HG23 0.02 -0.07 0.08 -0.04 1.22 1.21 3kazB1 GLU 98 H 0.03 0.69 0.44 -0.55 8.60 9.22 3kazB1 GLU 98 HA 0.19 0.16 1.13 -0.75 4.29 5.02 3kazB1 GLU 98 HB2 -0.11 -0.00 0.03 -0.04 2.09 1.97 3kazB1 GLU 98 HB3 0.19 0.03 -0.11 -0.04 1.99 2.06 3kazB1 GLU 98 HG2 0.26 -0.00 -0.16 -0.04 2.34 2.40 3kazB1 GLU 98 HG3 0.04 -0.10 -0.48 -0.04 2.34 1.75 3kazB1 ARG 99 H 0.28 0.70 0.41 -0.55 8.46 9.30 3kazB1 ARG 99 HA 0.21 0.31 1.02 -0.75 4.34 5.12 3kazB1 ARG 99 HB2 0.12 -0.07 -0.06 -0.04 1.90 1.85 3kazB1 ARG 99 HB3 0.14 -0.03 0.10 -0.04 1.80 1.96 3kazB1 ARG 99 HG2 0.06 0.01 -0.25 -0.04 1.67 1.45 3kazB1 ARG 99 HG3 0.06 0.15 -0.17 -0.04 1.67 1.67 3kazB1 ARG 99 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.13 3kazB1 ARG 99 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.14 3kazB1 LEU 100 H -0.13 0.66 0.27 -0.55 8.37 8.63 3kazB1 LEU 100 HA -0.08 0.16 0.89 -0.75 4.35 4.57 3kazB1 LEU 100 HB2 -1.70 0.06 0.08 -0.04 1.64 0.03 3kazB1 LEU 100 HB3 -0.42 -0.15 0.18 -0.04 1.64 1.21 3kazB1 LEU 100 HG -0.23 -0.14 -0.26 -0.04 1.64 0.96 3kazB1 LEU 100 HD13 -0.22 0.06 0.02 -0.04 0.93 0.76 3kazB1 LEU 100 HD23 -0.46 -0.01 -0.25 -0.04 0.89 0.13 3kazB1 GLU 101 H 0.11 0.74 0.46 -0.55 8.60 9.37 3kazB1 GLU 101 HA 0.07 0.08 0.44 -0.75 4.29 4.13 3kazB1 GLU 101 HB2 0.15 0.05 -0.07 -0.04 2.09 2.17 3kazB1 GLU 101 HB3 0.12 -0.01 -0.03 -0.04 1.99 2.02 3kazB1 GLU 101 HG2 0.14 0.10 -0.08 -0.04 2.34 2.46 3kazB1 GLU 101 HG3 0.10 0.01 -0.13 -0.04 2.34 2.29 3kazB1 PHE 102 H 0.15 0.33 0.24 -0.55 8.34 8.50 3kazB1 PHE 102 HA 0.03 0.10 0.80 -0.75 4.62 4.79 3kazB1 PHE 102 HB2 0.04 0.10 -0.22 -0.04 3.15 3.03 3kazB1 PHE 102 HB3 0.05 -0.05 0.03 -0.04 3.06 3.06 3kazB1 PHE 102 HD2 0.04 -0.01 -0.14 -0.04 7.28 7.13 3kazB1 PHE 102 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.26 3kazB1 PHE 102 HZ 0.17 -0.03 -0.08 -0.04 7.32 7.33 3kazB1 VAL 103 H -0.53 0.26 0.22 -0.55 8.24 7.64 3kazB1 VAL 103 HA -0.14 0.39 0.81 -0.75 4.13 4.44 3kazB1 VAL 103 HB 0.04 0.00 0.02 -0.04 2.12 2.14 3kazB1 VAL 103 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 3kazB1 VAL 103 HG23 -0.11 -0.03 0.04 -0.04 0.95 0.82 3kazB1 ASP 104 H -0.11 0.80 0.23 -0.55 8.40 8.77 3kazB1 ASP 104 HA -0.18 0.13 0.81 -0.75 4.63 4.64 3kazB1 ASP 104 HB2 -0.15 0.12 -0.02 -0.04 2.71 2.61 3kazB1 ASP 104 HB3 -0.07 -0.02 0.19 -0.04 2.70 2.76 3kazB1 ASP 105 H -0.04 0.22 0.10 -0.55 8.40 8.13 3kazB1 ASP 105 HA 0.11 0.13 0.46 -0.75 4.63 4.57 3kazB1 ASP 105 HB2 0.02 0.00 0.08 -0.04 2.71 2.77 3kazB1 ASP 105 HB3 0.21 0.07 0.09 -0.04 2.70 3.03 3kazB1 ASP 106 H -0.17 0.01 -0.10 -0.55 8.40 7.59 3kazB1 ASP 106 HA -0.25 0.12 0.43 -0.75 4.63 4.18 3kazB1 ASP 106 HB2 -0.20 0.00 0.10 -0.04 2.71 2.57 3kazB1 ASP 106 HB3 -0.32 -0.08 0.12 -0.04 2.70 2.38 3kazB1 HIS 107 H -0.25 -0.00 -0.13 -0.55 8.41 7.49 3kazB1 HIS 107 HA -0.20 0.17 0.57 -0.75 4.63 4.42 3kazB1 HIS 107 HB2 -0.18 -0.04 0.02 -0.04 3.26 3.03 3kazB1 HIS 107 HB3 -0.17 0.06 0.08 -0.04 3.20 3.12 3kazB1 HIS 107 HD2 0.10 -0.02 0.00 -0.04 6.97 7.01 3kazB1 HIS 107 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 3kazB1 ARG 108 H -0.56 0.07 -0.48 -0.55 8.46 6.93 3kazB1 ARG 108 HA -2.13 0.02 0.34 -0.75 4.34 1.82 3kazB1 ARG 108 HB2 -0.53 0.25 0.31 -0.04 1.90 1.89 3kazB1 ARG 108 HB3 -1.22 -0.10 0.18 -0.04 1.80 0.61 3kazB1 ARG 108 HG2 -1.42 0.13 -0.01 -0.04 1.67 0.33 3kazB1 ARG 108 HG3 -0.59 0.08 -0.32 -0.04 1.67 0.80 3kazB1 ARG 108 HD2 -0.37 -0.08 -0.00 -0.04 3.22 2.73 3kazB1 ARG 108 HD3 -0.53 -0.02 -0.05 -0.04 3.22 2.57 3kazB1 VAL 109 H -0.28 0.34 0.18 -0.55 8.24 7.93 3kazB1 VAL 109 HA 0.02 0.44 1.06 -0.75 4.13 4.89 3kazB1 VAL 109 HB -0.07 -0.17 0.01 -0.04 2.12 1.86 3kazB1 VAL 109 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.73 3kazB1 VAL 109 HG23 -0.86 0.00 -0.26 -0.04 0.95 -0.21 3kazB1 LEU 110 H 0.25 0.73 0.35 -0.55 8.37 9.16 3kazB1 LEU 110 HA 0.23 0.25 0.94 -0.75 4.35 5.02 3kazB1 LEU 110 HB2 0.31 -0.05 -0.18 -0.04 1.64 1.68 3kazB1 LEU 110 HB3 0.29 -0.01 0.01 -0.04 1.64 1.90 3kazB1 LEU 110 HG 0.14 0.01 0.06 -0.04 1.64 1.81 3kazB1 LEU 110 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 3kazB1 LEU 110 HD23 0.37 -0.01 -0.33 -0.04 0.89 0.88 3kazB1 SER 111 H 0.25 0.56 0.42 -0.55 8.46 9.14 3kazB1 SER 111 HA 0.19 0.38 1.16 -0.75 4.49 5.47 3kazB1 SER 111 HB2 0.17 -0.00 -0.02 -0.04 3.95 4.06 3kazB1 SER 111 HB3 0.26 -0.15 0.15 -0.04 3.93 4.16 3kazB1 PHE 112 H -0.00 0.57 0.44 -0.55 8.34 8.80 3kazB1 PHE 112 HA 0.13 0.15 1.00 -0.75 4.62 5.14 3kazB1 PHE 112 HB2 0.31 0.09 0.01 -0.04 3.15 3.52 3kazB1 PHE 112 HB3 0.30 -0.02 -0.16 -0.04 3.06 3.14 3kazB1 PHE 112 HD2 0.24 -0.00 -0.27 -0.04 7.28 7.21 3kazB1 PHE 112 HE2 0.20 -0.00 -0.18 -0.04 7.38 7.36 3kazB1 PHE 112 HZ 0.20 0.00 -0.15 -0.04 7.32 7.33 3kazB1 ARG 113 H 0.38 0.49 0.40 -0.55 8.46 9.17 3kazB1 ARG 113 HA 0.08 0.21 1.01 -0.75 4.34 4.88 3kazB1 ARG 113 HB2 0.08 0.13 0.08 -0.04 1.90 2.16 3kazB1 ARG 113 HB3 0.07 -0.01 -0.06 -0.04 1.80 1.76 3kazB1 ARG 113 HG2 0.14 -0.04 0.05 -0.04 1.67 1.78 3kazB1 ARG 113 HG3 0.12 0.02 -0.25 -0.04 1.67 1.51 3kazB1 ARG 113 HD2 0.07 -0.00 -0.08 -0.04 3.22 3.17 3kazB1 ARG 113 HD3 0.08 -0.03 -0.07 -0.04 3.22 3.16 3kazB1 VAL 114 H 0.21 0.62 0.30 -0.55 8.24 8.81 3kazB1 VAL 114 HA 0.19 0.11 0.92 -0.75 4.13 4.60 3kazB1 VAL 114 HB 0.14 -0.06 0.23 -0.04 2.12 2.39 3kazB1 VAL 114 HG13 0.04 -0.00 0.03 -0.04 0.97 1.00 3kazB1 VAL 114 HG23 0.22 0.01 0.02 -0.04 0.95 1.17 3kazB1 VAL 115 H 0.10 0.52 0.42 -0.55 8.24 8.73 3kazB1 VAL 115 HA 0.06 0.20 0.99 -0.75 4.13 4.63 3kazB1 VAL 115 HB 0.08 0.02 -0.01 -0.04 2.12 2.16 3kazB1 VAL 115 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 3kazB1 VAL 115 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 3kazB1 GLY 116 H 0.03 0.37 0.39 -0.55 8.43 8.67 3kazB1 GLY 116 HA2 -0.01 0.19 0.78 -0.51 4.01 4.45 3kazB1 GLY 116 HA3 -0.00 0.04 0.32 -0.51 4.01 3.85 3kazB1 GLY 117 H -0.08 0.21 0.13 -0.55 8.43 8.15 3kazB1 GLY 117 HA2 -0.14 0.03 0.45 -0.51 4.01 3.84 3kazB1 GLY 117 HA3 -0.11 0.15 0.60 -0.51 4.01 4.15 3kazB1 GLU 118 H -0.12 0.18 -0.13 -0.55 8.60 7.98 3kazB1 GLU 118 HA -0.26 0.04 0.38 -0.75 4.29 3.69 3kazB1 GLU 118 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 3kazB1 GLU 118 HB3 -0.02 0.18 -0.13 -0.04 1.99 1.98 3kazB1 GLU 118 HG2 0.01 -0.14 0.05 -0.04 2.34 2.21 3kazB1 GLU 118 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3kazB1 HIS 119 H 0.05 -0.04 -0.08 -0.55 8.41 7.80 3kazB1 HIS 119 HA 0.00 0.21 0.08 -0.75 4.63 4.18 3kazB1 HIS 119 HB2 -0.01 -0.13 0.20 -0.04 3.26 3.28 3kazB1 HIS 119 HB3 -0.01 0.04 0.08 -0.04 3.20 3.27 3kazB1 HIS 119 HD2 -0.00 -0.05 -0.04 -0.04 6.97 6.83 3kazB1 HIS 119 HE1 -0.01 -0.09 -0.01 -0.04 7.75 7.60 3kazB1 ARG 120 H 0.13 0.13 0.12 -0.55 8.46 8.28 3kazB1 ARG 120 HA 0.03 0.08 0.41 -0.75 4.34 4.10 3kazB1 ARG 120 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 3kazB1 ARG 120 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 3kazB1 ARG 120 HG2 -0.01 -0.00 0.08 -0.04 1.67 1.70 3kazB1 ARG 120 HG3 -0.05 0.00 0.05 -0.04 1.67 1.63 3kazB1 ARG 120 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 3kazB1 ARG 120 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 3kazB1 LEU 121 H 0.06 -0.05 -0.24 -0.55 8.37 7.59 3kazB1 LEU 121 HA 0.06 0.23 0.44 -0.75 4.35 4.33 3kazB1 LEU 121 HB2 0.05 -0.08 0.11 -0.04 1.64 1.67 3kazB1 LEU 121 HB3 0.08 0.06 0.00 -0.04 1.64 1.75 3kazB1 LEU 121 HG 0.05 -0.11 -0.07 -0.04 1.64 1.47 3kazB1 LEU 121 HD13 0.21 0.00 -0.03 -0.04 0.93 1.06 3kazB1 LEU 121 HD23 0.10 0.04 -0.05 -0.04 0.89 0.93 3kazB1 LYS 122 H 0.05 0.27 0.20 -0.55 8.42 8.38 3kazB1 LYS 122 HA 0.04 0.11 0.46 -0.75 4.32 4.18 3kazB1 LYS 122 HB2 0.03 0.12 0.04 -0.04 1.87 2.02 3kazB1 LYS 122 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.72 3kazB1 LYS 122 HG2 0.02 -0.12 0.03 -0.04 1.46 1.35 3kazB1 LYS 122 HG3 0.01 0.18 -0.10 -0.04 1.46 1.52 3kazB1 LYS 122 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3kazB1 LYS 122 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 3kazB1 LYS 122 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3kazB1 LYS 122 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 3kazB1 ASN 123 H 0.05 0.19 0.14 -0.55 8.53 8.36 3kazB1 ASN 123 HA 0.04 0.11 0.35 -0.75 4.76 4.50 3kazB1 ASN 123 HB2 0.01 0.05 -0.24 -0.04 2.88 2.66 3kazB1 ASN 123 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 3kazB1 ASN 123 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 3kazB1 ASN 123 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.54 3kazB1 TYR 124 H 0.16 0.01 -0.25 -0.55 8.29 7.66 3kazB1 TYR 124 HA -0.03 0.41 0.89 -0.75 4.56 5.08 3kazB1 TYR 124 HB2 0.00 0.02 0.02 -0.04 3.06 3.07 3kazB1 TYR 124 HB3 0.02 -0.13 0.09 -0.04 2.98 2.93 3kazB1 TYR 124 HD2 -0.04 -0.07 -0.18 -0.04 7.15 6.82 3kazB1 TYR 124 HE2 -0.30 -0.03 -0.16 -0.04 6.85 6.32 3kazB1 LYS 125 H -0.64 0.57 0.48 -0.55 8.42 8.28 3kazB1 LYS 125 HA -0.22 0.14 1.01 -0.75 4.32 4.49 3kazB1 LYS 125 HB2 -0.08 -0.00 -0.11 -0.04 1.87 1.63 3kazB1 LYS 125 HB3 -0.24 -0.05 0.08 -0.04 1.79 1.54 3kazB1 LYS 125 HG2 0.07 0.05 -0.13 -0.04 1.46 1.41 3kazB1 LYS 125 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3kazB1 LYS 125 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.62 3kazB1 LYS 125 HD3 0.29 -0.02 -0.09 -0.04 1.68 1.82 3kazB1 LYS 125 HE2 0.08 -0.05 -0.08 -0.04 2.99 2.91 3kazB1 LYS 125 HE3 0.16 0.03 -0.10 -0.04 2.99 3.05 3kazB1 SER 126 H -0.36 0.63 0.44 -0.55 8.46 8.62 3kazB1 SER 126 HA 0.01 0.30 1.10 -0.75 4.49 5.15 3kazB1 SER 126 HB2 0.04 0.13 0.11 -0.04 3.95 4.19 3kazB1 SER 126 HB3 -0.33 -0.11 -0.29 -0.04 3.93 3.16 3kazB1 VAL 127 H 0.21 0.62 0.37 -0.55 8.24 8.89 3kazB1 VAL 127 HA 0.12 0.20 1.01 -0.75 4.13 4.70 3kazB1 VAL 127 HB -0.03 -0.05 0.10 -0.04 2.12 2.10 3kazB1 VAL 127 HG13 -0.21 0.02 -0.19 -0.04 0.97 0.56 3kazB1 VAL 127 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 3kazB1 THR 128 H 0.21 0.77 0.39 -0.55 8.28 9.10 3kazB1 THR 128 HA 0.33 0.38 1.22 -0.75 4.39 5.56 3kazB1 THR 128 HB 0.29 -0.04 0.12 -0.04 4.32 4.64 3kazB1 THR 128 HG23 0.22 0.00 -0.12 -0.04 1.22 1.28 3kazB1 SER 129 H 0.28 0.62 0.40 -0.55 8.46 9.21 3kazB1 SER 129 HA 0.07 0.40 1.06 -0.75 4.49 5.27 3kazB1 SER 129 HB2 -0.02 0.11 0.09 -0.04 3.95 4.09 3kazB1 SER 129 HB3 0.02 -0.05 -0.08 -0.04 3.93 3.78 3kazB1 VAL 130 H -0.06 0.68 0.38 -0.55 8.24 8.69 3kazB1 VAL 130 HA 0.06 0.13 0.96 -0.75 4.13 4.53 3kazB1 VAL 130 HB -0.04 0.04 0.19 -0.04 2.12 2.26 3kazB1 VAL 130 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.87 3kazB1 VAL 130 HG23 0.29 0.00 -0.21 -0.04 0.95 0.99 3kazB1 ASN 131 H 0.02 0.36 0.23 -0.55 8.53 8.58 3kazB1 ASN 131 HA -0.17 0.14 0.88 -0.75 4.76 4.86 3kazB1 ASN 131 HB2 0.14 0.02 0.23 -0.04 2.88 3.23 3kazB1 ASN 131 HB3 -0.07 0.00 0.00 -0.04 2.79 2.68 3kazB1 ASN 131 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.88 3kazB1 ASN 131 HD22 -0.05 0.02 -0.04 -0.04 7.74 7.62 3kazB1 GLU 132 H -0.32 0.20 0.22 -0.55 8.60 8.16 3kazB1 GLU 132 HA -0.21 0.22 1.01 -0.75 4.29 4.56 3kazB1 GLU 132 HB2 -0.15 -0.07 0.12 -0.04 2.09 1.94 3kazB1 GLU 132 HB3 -0.22 0.03 0.13 -0.04 1.99 1.89 3kazB1 GLU 132 HG2 -0.15 0.13 0.07 -0.04 2.34 2.35 3kazB1 GLU 132 HG3 -0.09 0.05 0.13 -0.04 2.34 2.38 3kazB1 PHE 133 H -0.29 0.78 0.47 -0.55 8.34 8.74 3kazB1 PHE 133 HA -0.18 0.16 0.79 -0.75 4.62 4.63 3kazB1 PHE 133 HB2 -1.44 -0.02 -0.07 -0.04 3.15 1.59 3kazB1 PHE 133 HB3 -0.30 -0.00 0.00 -0.04 3.06 2.72 3kazB1 PHE 133 HD2 -0.25 0.00 -0.10 -0.04 7.28 6.89 3kazB1 PHE 133 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 3kazB1 PHE 133 HZ -0.02 0.01 -0.10 -0.04 7.32 7.18 3kazB1 LEU 134 H 0.10 0.20 0.13 -0.55 8.37 8.25 3kazB1 LEU 134 HA 0.08 0.20 0.84 -0.75 4.35 4.70 3kazB1 LEU 134 HB2 0.02 -0.01 -0.08 -0.04 1.64 1.53 3kazB1 LEU 134 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 3kazB1 LEU 134 HG 0.02 0.01 -0.13 -0.04 1.64 1.51 3kazB1 LEU 134 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.68 3kazB1 LEU 134 HD23 0.05 0.04 -0.33 -0.04 0.89 0.61 3kazB1 ASN 135 H 0.21 0.88 0.21 -0.55 8.53 9.29 3kazB1 ASN 135 HA 0.18 0.10 0.89 -0.75 4.76 5.17 3kazB1 ASN 135 HB2 0.21 0.06 0.07 -0.04 2.88 3.18 3kazB1 ASN 135 HB3 0.15 0.11 0.23 -0.04 2.79 3.24 3kazB1 ASN 135 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 3kazB1 ASN 135 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 3kazB1 GLN 136 H 0.08 0.23 0.06 -0.55 8.47 8.29 3kazB1 GLN 136 HA 0.05 0.11 0.19 -0.75 4.36 3.95 3kazB1 GLN 136 HB2 0.04 -0.01 0.05 -0.04 2.15 2.19 3kazB1 GLN 136 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 3kazB1 GLN 136 HG2 0.06 -0.01 -0.09 -0.04 2.40 2.32 3kazB1 GLN 136 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 3kazB1 GLN 136 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 3kazB1 GLN 136 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3kazB1 ASP 137 H 0.04 0.03 -0.17 -0.55 8.40 7.75 3kazB1 ASP 137 HA 0.02 0.12 0.43 -0.75 4.63 4.44 3kazB1 ASP 137 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 3kazB1 ASP 137 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 3kazB1 SER 138 H 0.04 0.05 -0.19 -0.55 8.46 7.81 3kazB1 SER 138 HA 0.02 0.17 0.38 -0.75 4.49 4.31 3kazB1 SER 138 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 3kazB1 SER 138 HB3 0.01 -0.03 0.01 -0.04 3.93 3.89 3kazB1 GLY 139 H 0.04 0.21 -0.17 -0.55 8.43 7.97 3kazB1 GLY 139 HA2 0.04 0.00 0.25 -0.51 4.01 3.79 3kazB1 GLY 139 HA3 0.03 0.09 0.50 -0.51 4.01 4.12 3kazB1 LYS 140 H 0.07 0.01 -0.12 -0.55 8.42 7.83 3kazB1 LYS 140 HA 0.06 0.21 0.87 -0.75 4.32 4.71 3kazB1 LYS 140 HB2 0.07 -0.11 -0.01 -0.04 1.87 1.78 3kazB1 LYS 140 HB3 0.09 0.11 -0.03 -0.04 1.79 1.92 3kazB1 LYS 140 HG2 0.04 0.05 -0.10 -0.04 1.46 1.41 3kazB1 LYS 140 HG3 0.03 0.13 -0.30 -0.04 1.46 1.29 3kazB1 LYS 140 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3kazB1 LYS 140 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 3kazB1 LYS 140 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3kazB1 LYS 140 HE3 0.01 0.08 -0.02 -0.04 2.99 3.03 3kazB1 VAL 141 H 0.09 0.15 0.16 -0.55 8.24 8.09 3kazB1 VAL 141 HA 0.09 0.19 0.72 -0.75 4.13 4.38 3kazB1 VAL 141 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 3kazB1 VAL 141 HG13 -0.02 0.04 0.04 -0.04 0.97 0.99 3kazB1 VAL 141 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3kazB1 TYR 142 H -0.10 0.57 0.41 -0.55 8.29 8.62 3kazB1 TYR 142 HA 0.06 0.16 0.52 -0.75 4.56 4.54 3kazB1 TYR 142 HB2 -0.10 0.09 0.11 -0.04 3.06 3.11 3kazB1 TYR 142 HB3 0.14 0.04 -0.05 -0.04 2.98 3.08 3kazB1 TYR 142 HD2 0.05 0.08 -0.27 -0.04 7.15 6.96 3kazB1 TYR 142 HE2 -0.05 -0.00 -0.25 -0.04 6.85 6.50 3kazB1 THR 143 H 0.16 0.72 0.47 -0.55 8.28 9.08 3kazB1 THR 143 HA 0.02 0.22 1.07 -0.75 4.39 4.94 3kazB1 THR 143 HB 0.06 0.02 0.12 -0.04 4.32 4.48 3kazB1 THR 143 HG23 0.05 -0.02 -0.20 -0.04 1.22 1.00 3kazB1 VAL 144 H 0.18 0.75 0.36 -0.55 8.24 8.97 3kazB1 VAL 144 HA 0.13 0.26 0.97 -0.75 4.13 4.73 3kazB1 VAL 144 HB 0.32 -0.00 0.12 -0.04 2.12 2.51 3kazB1 VAL 144 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 3kazB1 VAL 144 HG23 0.15 -0.03 -0.13 -0.04 0.95 0.90 3kazB1 VAL 145 H 0.07 0.68 0.24 -0.55 8.24 8.69 3kazB1 VAL 145 HA 0.09 0.35 1.17 -0.75 4.13 4.98 3kazB1 VAL 145 HB 0.06 -0.03 0.14 -0.04 2.12 2.26 3kazB1 VAL 145 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 3kazB1 VAL 145 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.89 3kazB1 LEU 146 H 0.09 0.56 0.32 -0.55 8.37 8.79 3kazB1 LEU 146 HA -0.01 0.28 0.99 -0.75 4.35 4.86 3kazB1 LEU 146 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.61 3kazB1 LEU 146 HB3 -0.44 0.01 -0.02 -0.04 1.64 1.14 3kazB1 LEU 146 HG 0.04 0.02 -0.18 -0.04 1.64 1.47 3kazB1 LEU 146 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3kazB1 LEU 146 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 3kazB1 GLU 147 H 0.04 0.73 0.32 -0.55 8.60 9.15 3kazB1 GLU 147 HA 0.25 0.40 1.08 -0.75 4.29 5.27 3kazB1 GLU 147 HB2 0.19 -0.01 -0.09 -0.04 2.09 2.14 3kazB1 GLU 147 HB3 0.17 -0.08 0.09 -0.04 1.99 2.14 3kazB1 GLU 147 HG2 0.26 -0.06 -0.23 -0.04 2.34 2.27 3kazB1 GLU 147 HG3 0.25 0.13 -0.04 -0.04 2.34 2.64 3kazB1 SER 148 H 0.34 0.63 0.39 -0.55 8.46 9.28 3kazB1 SER 148 HA 0.11 0.25 1.23 -0.75 4.49 5.32 3kazB1 SER 148 HB2 0.24 0.08 0.20 -0.04 3.95 4.44 3kazB1 SER 148 HB3 0.11 -0.14 0.11 -0.04 3.93 3.97 3kazB1 TYR 149 H -0.21 0.43 0.44 -0.55 8.29 8.40 3kazB1 TYR 149 HA -0.20 0.30 1.00 -0.75 4.56 4.91 3kazB1 TYR 149 HB2 -0.63 0.07 0.14 -0.04 3.06 2.59 3kazB1 TYR 149 HB3 -0.09 -0.02 -0.16 -0.04 2.98 2.68 3kazB1 TYR 149 HD2 -0.03 0.04 -0.34 -0.04 7.15 6.78 3kazB1 TYR 149 HE2 0.04 -0.01 -0.26 -0.04 6.85 6.57 3kazB1 THR 150 H -0.56 0.56 0.44 -0.55 8.28 8.18 3kazB1 THR 150 HA -0.33 0.33 0.80 -0.75 4.39 4.44 3kazB1 THR 150 HB -1.38 -0.00 0.02 -0.04 4.32 2.91 3kazB1 THR 150 HG23 -0.57 0.03 0.03 -0.04 1.22 0.67 3kazB1 VAL 151 H -0.03 0.50 0.27 -0.55 8.24 8.44 3kazB1 VAL 151 HA 0.02 0.22 0.39 -0.75 4.13 4.00 3kazB1 VAL 151 HB 0.24 0.02 -0.15 -0.04 2.12 2.19 3kazB1 VAL 151 HG13 0.20 0.00 -0.18 -0.04 0.97 0.95 3kazB1 VAL 151 HG23 0.16 0.03 -0.12 -0.04 0.95 0.98 3kazB1 ASP 152 H 0.04 0.69 0.15 -0.55 8.40 8.73 3kazB1 ASP 152 HA 0.01 0.12 0.74 -0.75 4.63 4.76 3kazB1 ASP 152 HB2 0.03 -0.11 0.14 -0.04 2.71 2.74 3kazB1 ASP 152 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 3kazB1 ILE 153 H 0.02 0.61 0.28 -0.55 8.25 8.62 3kazB1 ILE 153 HA 0.04 0.05 0.60 -0.75 4.18 4.12 3kazB1 ILE 153 HB 0.02 0.03 0.06 -0.04 1.89 1.96 3kazB1 ILE 153 HG12 0.04 -0.07 -0.11 -0.04 1.49 1.32 3kazB1 ILE 153 HG13 0.04 -0.03 -0.22 -0.04 1.21 0.96 3kazB1 ILE 153 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 3kazB1 ILE 153 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 3kazB1 PRO 154 HA 0.02 0.09 0.47 -0.51 4.44 4.50 3kazB1 PRO 154 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 3kazB1 PRO 154 HB3 0.02 0.34 0.17 -0.04 2.02 2.51 3kazB1 PRO 154 HG2 -0.00 -0.07 -0.03 -0.04 2.03 1.89 3kazB1 PRO 154 HG3 0.01 -0.01 -0.07 -0.04 2.03 1.93 3kazB1 PRO 154 HD2 0.03 -0.03 0.10 -0.04 3.68 3.73 3kazB1 PRO 154 HD3 0.04 0.28 0.23 -0.04 3.65 4.17 3kazB1 GLU 155 H 0.01 0.13 0.18 -0.55 8.60 8.37 3kazB1 GLU 155 HA 0.00 0.07 0.55 -0.75 4.29 4.16 3kazB1 GLU 155 HB2 0.00 -0.01 0.18 -0.04 2.09 2.23 3kazB1 GLU 155 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 3kazB1 GLU 155 HG2 0.01 0.03 0.07 -0.04 2.34 2.40 3kazB1 GLU 155 HG3 0.01 0.02 0.11 -0.04 2.34 2.44 3kazB1 GLY 156 H -0.00 0.19 0.17 -0.55 8.43 8.24 3kazB1 GLY 156 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 3kazB1 GLY 156 HA3 -0.01 0.16 0.73 -0.51 4.01 4.38 3kazB1 ASN 157 H -0.00 0.46 -0.32 -0.55 8.53 8.12 3kazB1 ASN 157 HA -0.01 0.13 0.89 -0.75 4.76 5.01 3kazB1 ASN 157 HB2 -0.00 0.14 -0.02 -0.04 2.88 2.95 3kazB1 ASN 157 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 3kazB1 ASN 157 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.89 3kazB1 ASN 157 HD22 -0.02 -0.11 0.03 -0.04 7.74 7.60 3kazB1 THR 158 H 0.01 0.09 0.17 -0.55 8.28 8.00 3kazB1 THR 158 HA 0.01 0.21 0.71 -0.75 4.39 4.57 3kazB1 THR 158 HB 0.01 -0.00 0.18 -0.04 4.32 4.46 3kazB1 THR 158 HG23 0.02 -0.08 -0.03 -0.04 1.22 1.09 3kazB1 GLU 159 H 0.02 0.24 0.17 -0.55 8.60 8.48 3kazB1 GLU 159 HA 0.04 0.15 0.45 -0.75 4.29 4.18 3kazB1 GLU 159 HB2 0.02 0.13 0.11 -0.04 2.09 2.31 3kazB1 GLU 159 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 3kazB1 GLU 159 HG2 0.03 -0.06 -0.28 -0.04 2.34 2.00 3kazB1 GLU 159 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 3kazB1 GLU 160 H 0.03 0.10 -0.06 -0.55 8.60 8.11 3kazB1 GLU 160 HA 0.04 0.14 0.33 -0.75 4.29 4.05 3kazB1 GLU 160 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 3kazB1 GLU 160 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 3kazB1 GLU 160 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 3kazB1 GLU 160 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 3kazB1 ASP 161 H 0.04 0.03 -0.26 -0.55 8.40 7.66 3kazB1 ASP 161 HA 0.06 0.11 0.46 -0.75 4.63 4.50 3kazB1 ASP 161 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 3kazB1 ASP 161 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 3kazB1 THR 162 H 0.06 0.46 -0.21 -0.55 8.28 8.05 3kazB1 THR 162 HA 0.14 0.02 0.40 -0.75 4.39 4.20 3kazB1 THR 162 HB 0.12 -0.00 0.05 -0.04 4.32 4.44 3kazB1 THR 162 HG23 0.04 0.20 0.04 -0.04 1.22 1.46 3kazB1 LYS 163 H 0.10 0.61 -0.14 -0.55 8.42 8.44 3kazB1 LYS 163 HA 0.23 0.03 0.38 -0.75 4.32 4.21 3kazB1 LYS 163 HB2 0.09 0.06 0.08 -0.04 1.87 2.06 3kazB1 LYS 163 HB3 0.08 0.06 0.09 -0.04 1.79 1.98 3kazB1 LYS 163 HG2 0.11 -0.04 -0.22 -0.04 1.46 1.27 3kazB1 LYS 163 HG3 0.11 0.00 -0.08 -0.04 1.46 1.45 3kazB1 LYS 163 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 3kazB1 LYS 163 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.63 3kazB1 LYS 163 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3kazB1 LYS 163 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.90 3kazB1 MET 164 H 0.10 0.57 -0.11 -0.55 8.47 8.47 3kazB1 MET 164 HA 0.08 0.03 0.51 -0.75 4.52 4.38 3kazB1 MET 164 HB2 0.07 0.09 0.16 -0.04 2.15 2.43 3kazB1 MET 164 HB3 0.09 0.05 0.13 -0.04 2.03 2.27 3kazB1 MET 164 HG2 0.08 -0.01 -0.12 -0.04 2.63 2.54 3kazB1 MET 164 HG3 0.06 -0.02 0.06 -0.04 2.56 2.62 3kazB1 MET 164 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 3kazB1 PHE 165 H 0.22 0.56 -0.22 -0.55 8.34 8.34 3kazB1 PHE 165 HA 0.00 0.03 0.40 -0.75 4.62 4.30 3kazB1 PHE 165 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 3kazB1 PHE 165 HB3 -0.01 0.12 0.19 -0.04 3.06 3.32 3kazB1 PHE 165 HD2 -0.04 0.02 -0.01 -0.04 7.28 7.20 3kazB1 PHE 165 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.17 3kazB1 PHE 165 HZ -0.18 0.01 -0.04 -0.04 7.32 7.06 3kazB1 VAL 166 H 0.06 0.65 -0.02 -0.55 8.24 8.39 3kazB1 VAL 166 HA -0.54 0.02 0.34 -0.75 4.13 3.20 3kazB1 VAL 166 HB -0.16 0.05 0.03 -0.04 2.12 2.01 3kazB1 VAL 166 HG13 -0.76 -0.01 -0.12 -0.04 0.97 0.04 3kazB1 VAL 166 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 3kazB1 ASP 167 H 0.07 0.69 -0.16 -0.55 8.40 8.46 3kazB1 ASP 167 HA 0.17 -0.00 0.29 -0.75 4.63 4.33 3kazB1 ASP 167 HB2 0.08 0.12 0.08 -0.04 2.71 2.96 3kazB1 ASP 167 HB3 0.09 -0.07 -0.06 -0.04 2.70 2.62 3kazB1 THR 168 H -0.04 0.44 -0.42 -0.55 8.28 7.70 3kazB1 THR 168 HA 0.01 -0.00 0.42 -0.75 4.39 4.07 3kazB1 THR 168 HB -0.07 0.15 0.20 -0.04 4.32 4.57 3kazB1 THR 168 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 3kazB1 VAL 169 H -0.25 0.46 -0.09 -0.55 8.24 7.81 3kazB1 VAL 169 HA -0.01 0.02 0.44 -0.75 4.13 3.83 3kazB1 VAL 169 HB -0.11 -0.03 0.01 -0.04 2.12 1.95 3kazB1 VAL 169 HG13 -0.51 0.05 0.03 -0.04 0.97 0.50 3kazB1 VAL 169 HG23 -0.37 0.02 0.08 -0.04 0.95 0.64 3kazB1 VAL 170 H -0.07 0.73 -0.04 -0.55 8.24 8.31 3kazB1 VAL 170 HA 0.08 0.02 0.44 -0.75 4.13 3.91 3kazB1 VAL 170 HB 0.15 -0.03 -0.04 -0.04 2.12 2.17 3kazB1 VAL 170 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 3kazB1 VAL 170 HG23 0.13 0.06 0.04 -0.04 0.95 1.14 3kazB1 LYS 171 H 0.06 0.56 -0.23 -0.55 8.42 8.25 3kazB1 LYS 171 HA 0.08 -0.01 0.39 -0.75 4.32 4.03 3kazB1 LYS 171 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 3kazB1 LYS 171 HB3 0.05 0.12 0.16 -0.04 1.79 2.08 3kazB1 LYS 171 HG2 0.04 -0.03 0.01 -0.04 1.46 1.45 3kazB1 LYS 171 HG3 0.05 -0.02 -0.15 -0.04 1.46 1.30 3kazB1 LYS 171 HD2 0.06 -0.07 0.04 -0.04 1.69 1.67 3kazB1 LYS 171 HD3 0.06 -0.01 0.03 -0.04 1.68 1.71 3kazB1 LYS 171 HE2 0.04 0.15 0.12 -0.04 2.99 3.25 3kazB1 LYS 171 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 3kazB1 LEU 172 H 0.07 0.60 -0.11 -0.55 8.37 8.38 3kazB1 LEU 172 HA 0.10 -0.01 0.50 -0.75 4.35 4.18 3kazB1 LEU 172 HB2 0.09 0.09 0.20 -0.04 1.64 1.98 3kazB1 LEU 172 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 3kazB1 LEU 172 HG 0.03 0.08 0.09 -0.04 1.64 1.80 3kazB1 LEU 172 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3kazB1 LEU 172 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 3kazB1 ASN 173 H 0.15 0.53 -0.19 -0.55 8.53 8.47 3kazB1 ASN 173 HA 0.13 0.17 0.54 -0.75 4.76 4.84 3kazB1 ASN 173 HB2 0.15 0.11 0.17 -0.04 2.88 3.28 3kazB1 ASN 173 HB3 0.17 -0.03 -0.04 -0.04 2.79 2.86 3kazB1 ASN 173 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 3kazB1 ASN 173 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 3kazB1 LEU 174 H 0.15 0.56 -0.08 -0.55 8.37 8.45 3kazB1 LEU 174 HA 0.10 0.01 0.49 -0.75 4.35 4.20 3kazB1 LEU 174 HB2 0.09 0.09 0.03 -0.04 1.64 1.81 3kazB1 LEU 174 HB3 0.07 -0.08 -0.02 -0.04 1.64 1.57 3kazB1 LEU 174 HG 0.15 0.23 -0.02 -0.04 1.64 1.95 3kazB1 LEU 174 HD13 0.10 -0.02 -0.23 -0.04 0.93 0.74 3kazB1 LEU 174 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.84 3kazB1 GLN 175 H 0.10 0.58 -0.17 -0.55 8.47 8.43 3kazB1 GLN 175 HA 0.06 0.02 0.66 -0.75 4.36 4.34 3kazB1 GLN 175 HB2 0.10 0.13 0.20 -0.04 2.15 2.54 3kazB1 GLN 175 HB3 0.07 -0.07 0.07 -0.04 2.02 2.05 3kazB1 GLN 175 HG2 0.05 -0.05 0.07 -0.04 2.40 2.42 3kazB1 GLN 175 HG3 0.06 0.09 0.05 -0.04 2.39 2.55 3kazB1 GLN 175 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.92 3kazB1 GLN 175 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 3kazB1 LYS 176 H 0.13 0.54 -0.12 -0.55 8.42 8.41 3kazB1 LYS 176 HA 0.06 -0.03 0.44 -0.75 4.32 4.04 3kazB1 LYS 176 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 3kazB1 LYS 176 HB3 0.01 0.36 0.25 -0.04 1.79 2.36 3kazB1 LYS 176 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 3kazB1 LYS 176 HG3 -0.03 -0.12 0.05 -0.04 1.46 1.32 3kazB1 LYS 176 HD2 -0.70 -0.13 -0.13 -0.04 1.69 0.69 3kazB1 LYS 176 HD3 -0.41 0.22 -0.36 -0.04 1.68 1.09 3kazB1 LYS 176 HE2 -0.09 0.22 -0.11 -0.04 2.99 2.97 3kazB1 LYS 176 HE3 -0.13 -0.13 -0.11 -0.04 2.99 2.58 3kazB1 LEU 177 H 0.11 0.59 -0.05 -0.55 8.37 8.47 3kazB1 LEU 177 HA -0.05 0.03 0.47 -0.75 4.35 4.05 3kazB1 LEU 177 HB2 -0.34 0.04 0.04 -0.04 1.64 1.35 3kazB1 LEU 177 HB3 -0.05 0.10 0.14 -0.04 1.64 1.79 3kazB1 LEU 177 HG -0.13 -0.05 -0.28 -0.04 1.64 1.14 3kazB1 LEU 177 HD13 -0.61 0.01 -0.07 -0.04 0.93 0.22 3kazB1 LEU 177 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 3kazB1 GLY 178 H 0.03 0.43 -0.43 -0.55 8.43 7.91 3kazB1 GLY 178 HA2 0.01 -0.06 0.29 -0.51 4.01 3.75 3kazB1 GLY 178 HA3 0.03 0.08 0.29 -0.51 4.01 3.90 3kazB1 VAL 179 H 0.04 0.51 -0.09 -0.55 8.24 8.15 3kazB1 VAL 179 HA 0.03 -0.01 0.41 -0.75 4.13 3.81 3kazB1 VAL 179 HB 0.03 0.13 0.18 -0.04 2.12 2.42 3kazB1 VAL 179 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 3kazB1 VAL 179 HG23 0.04 0.04 0.06 -0.04 0.95 1.04 3kazB1 ALA 180 H 0.02 0.66 -0.08 -0.55 8.40 8.46 3kazB1 ALA 180 HA 0.01 -0.04 0.48 -0.75 4.34 4.03 3kazB1 ALA 180 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3kazB1 ALA 181 H -0.00 0.57 -0.20 -0.55 8.40 8.23 3kazB1 ALA 181 HA -0.00 0.05 0.26 -0.75 4.34 3.89 3kazB1 ALA 181 HB3 0.00 -0.03 -0.06 -0.04 1.41 1.29 3kazB1 THR 182 H 0.02 0.51 -0.20 -0.55 8.28 8.07 3kazB1 THR 182 HA 0.04 0.07 0.57 -0.75 4.39 4.31 3kazB1 THR 182 HB 0.05 -0.07 0.10 -0.04 4.32 4.37 3kazB1 THR 182 HG23 0.08 0.05 -0.09 -0.04 1.22 1.21 3kazB1 SER 183 H 0.01 0.22 -0.21 -0.55 8.46 7.93 3kazB1 SER 183 HA 0.01 0.14 0.96 -0.75 4.49 4.84 3kazB1 SER 183 HB2 0.01 0.23 -0.00 -0.04 3.95 4.15 3kazB1 SER 183 HB3 0.01 -0.10 -0.06 -0.04 3.93 3.74 3kazB1 ALA 184 H -0.01 0.44 0.20 -0.55 8.40 8.49 3kazB1 ALA 184 HA -0.01 0.17 1.07 -0.75 4.34 4.81 3kazB1 ALA 184 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 3kazB1 PRO 185 HA -0.12 -0.00 0.55 -0.51 4.44 4.36 3kazB1 PRO 185 HB2 -0.46 0.10 0.00 -0.04 2.28 1.88 3kazB1 PRO 185 HB3 -0.12 -0.03 0.13 -0.04 2.02 1.95 3kazB1 PRO 185 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 3kazB1 PRO 185 HG3 -0.02 0.00 0.09 -0.04 2.03 2.07 3kazB1 PRO 185 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 3kazB1 PRO 185 HD3 -0.02 0.16 0.23 -0.04 3.65 3.98 3kazB1 MET 186 H -0.16 0.04 0.17 -0.55 8.47 7.97 3kazB1 MET 186 HA -0.11 0.12 0.56 -0.75 4.52 4.33 3kazB1 MET 186 HB2 -0.08 -0.05 0.07 -0.04 2.15 2.06 3kazB1 MET 186 HB3 -0.05 -0.05 0.03 -0.04 2.03 1.93 3kazB1 MET 186 HG2 -0.04 0.09 0.05 -0.04 2.63 2.70 3kazB1 MET 186 HG3 -0.05 0.02 0.09 -0.04 2.56 2.58 3kazB1 MET 186 HE3 -0.00 0.03 0.06 -0.04 2.10 2.14 3kazB1 HIS 187 H -0.01 0.13 0.02 -0.55 8.41 8.00 3kazB1 HIS 187 HA -0.01 0.10 0.23 -0.75 4.63 4.20 3kazB1 HIS 187 HB2 -0.01 0.05 -0.06 -0.04 3.26 3.20 3kazB1 HIS 187 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 3kazB1 HIS 187 HD2 -0.01 0.01 -0.12 -0.04 6.97 6.81 3kazB1 HIS 187 HE1 -0.00 -0.08 -0.01 -0.04 7.75 7.61