============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 4 0.840 16.531 1.755 31.028 -99.200 -91.000 PHE 23 1.000 17.165 8.483 20.827 -99.200 -91.000 PHE 24 1.000 22.159 7.679 20.554 -99.200 -91.000 PHE 28 1.000 17.902 10.374 5.451 -99.200 -91.000 TYR 32 0.840 26.899 10.436 11.309 -99.200 -91.000 TYR 40 0.840 25.408 5.410 16.919 -99.200 -91.000 HIS 43 0.900 24.530 10.690 30.667 -99.200 -91.000 TRP 50 1.040 16.974 13.468 34.053 -99.200 -91.000 TRP6 50 1.020 18.098 14.316 32.150 -99.200 -91.000 PHE 64 1.000 29.243 -7.357 7.874 -99.200 -91.000 TYR 71 0.840 26.399 -4.641 18.364 -99.200 -91.000 PHE 78 1.000 17.058 -7.591 21.359 -99.200 -91.000 TYR 82 0.840 7.669 -3.423 8.819 -99.200 -91.000 PHE 90 1.000 4.922 -7.048 7.441 -99.200 -91.000 HIS 92 0.900 13.937 -11.875 5.313 -99.200 -91.000 PHE 96 1.000 16.047 -9.467 11.525 -99.200 -91.000 HIS 97 0.900 8.685 -12.844 18.377 -99.200 -91.000 PHE 109 1.000 14.971 -9.286 26.448 -99.200 -91.000 HIS 122 0.900 2.624 9.191 -4.614 -99.200 -91.000 TYR 138 0.840 5.802 -12.510 16.223 -99.200 -91.000 TYR 142 0.840 2.753 -0.670 13.035 -99.200 -91.000 PHE 158 1.000 16.330 4.703 18.986 -99.200 -91.000 HIS 159 0.900 12.500 9.610 24.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkpA1 LEU 11 HA 0.03 0.00 0.19 -0.75 4.35 3.82 3kkpA1 LEU 11 HB2 0.02 -0.07 -0.13 -0.04 1.64 1.41 3kkpA1 LEU 11 HB3 0.06 0.08 -0.11 -0.04 1.64 1.63 3kkpA1 LEU 11 HG 0.06 -0.04 -0.04 -0.04 1.64 1.57 3kkpA1 LEU 11 HD13 0.20 -0.03 -0.19 -0.04 0.93 0.87 3kkpA1 LEU 11 HD23 0.12 0.03 -0.07 -0.04 0.89 0.93 3kkpA1 PRO 12 HA -0.15 0.09 0.70 -0.51 4.44 4.57 3kkpA1 PRO 12 HB2 -0.68 0.05 -0.07 -0.04 2.28 1.55 3kkpA1 PRO 12 HB3 -0.18 0.02 0.10 -0.04 2.02 1.93 3kkpA1 PRO 12 HG2 -0.13 -0.05 0.10 -0.04 2.03 1.91 3kkpA1 PRO 12 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3kkpA1 PRO 12 HD2 0.04 0.22 0.28 -0.04 3.68 4.18 3kkpA1 PRO 12 HD3 0.00 0.09 0.15 -0.04 3.65 3.86 3kkpA1 THR 13 H -0.20 0.17 0.20 -0.55 8.28 7.90 3kkpA1 THR 13 HA -0.15 0.28 0.97 -0.75 4.39 4.74 3kkpA1 THR 13 HB -0.09 -0.02 0.13 -0.04 4.32 4.30 3kkpA1 THR 13 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 3kkpA1 TYR 14 H 0.03 0.71 0.30 -0.55 8.29 8.78 3kkpA1 TYR 14 HA 0.00 0.19 0.92 -0.75 4.56 4.92 3kkpA1 TYR 14 HB2 0.02 -0.07 0.12 -0.04 3.06 3.10 3kkpA1 TYR 14 HB3 0.00 0.01 -0.06 -0.04 2.98 2.89 3kkpA1 TYR 14 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 3kkpA1 TYR 14 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 3kkpA1 LYS 15 H 0.07 0.25 0.13 -0.55 8.42 8.31 3kkpA1 LYS 15 HA 0.03 0.29 0.93 -0.75 4.32 4.81 3kkpA1 LYS 15 HB2 -0.00 0.05 0.25 -0.04 1.87 2.13 3kkpA1 LYS 15 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.69 3kkpA1 LYS 15 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.32 3kkpA1 LYS 15 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.37 3kkpA1 LYS 15 HD2 -0.00 0.21 0.03 -0.04 1.69 1.88 3kkpA1 LYS 15 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.48 3kkpA1 LYS 15 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 3kkpA1 LYS 15 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3kkpA1 LEU 16 H 0.06 0.64 0.32 -0.55 8.37 8.85 3kkpA1 LEU 16 HA -0.06 0.25 0.84 -0.75 4.35 4.63 3kkpA1 LEU 16 HB2 0.19 -0.10 0.03 -0.04 1.64 1.72 3kkpA1 LEU 16 HB3 0.08 -0.02 -0.11 -0.04 1.64 1.55 3kkpA1 LEU 16 HG 0.15 0.11 -0.22 -0.04 1.64 1.64 3kkpA1 LEU 16 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.94 3kkpA1 LEU 16 HD23 0.02 0.02 -0.37 -0.04 0.89 0.52 3kkpA1 VAL 17 H -0.25 0.72 0.41 -0.55 8.24 8.58 3kkpA1 VAL 17 HA -0.00 0.19 0.99 -0.75 4.13 4.55 3kkpA1 VAL 17 HB -0.43 0.04 0.10 -0.04 2.12 1.78 3kkpA1 VAL 17 HG13 0.27 -0.02 -0.22 -0.04 0.97 0.96 3kkpA1 VAL 17 HG23 -0.17 0.07 -0.14 -0.04 0.95 0.67 3kkpA1 VAL 18 H 0.10 0.66 0.40 -0.55 8.24 8.85 3kkpA1 VAL 18 HA 0.03 0.16 0.97 -0.75 4.13 4.54 3kkpA1 VAL 18 HB 0.08 -0.12 0.19 -0.04 2.12 2.23 3kkpA1 VAL 18 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 3kkpA1 VAL 18 HG23 0.13 0.03 -0.14 -0.04 0.95 0.92 3kkpA1 VAL 19 H -0.00 0.76 0.42 -0.55 8.24 8.87 3kkpA1 VAL 19 HA -0.05 0.15 0.91 -0.75 4.13 4.38 3kkpA1 VAL 19 HB -0.25 -0.09 0.11 -0.04 2.12 1.85 3kkpA1 VAL 19 HG13 0.19 0.02 -0.22 -0.04 0.97 0.92 3kkpA1 VAL 19 HG23 -0.15 0.04 -0.08 -0.04 0.95 0.72 3kkpA1 GLY 20 H -0.71 0.20 0.14 -0.55 8.43 7.51 3kkpA1 GLY 20 HA2 -0.96 0.04 0.42 -0.51 4.01 3.00 3kkpA1 GLY 20 HA3 -0.25 0.24 0.75 -0.51 4.01 4.23 3kkpA1 ASP 21 H 0.17 0.18 0.18 -0.55 8.40 8.38 3kkpA1 ASP 21 HA 0.24 0.17 0.37 -0.75 4.63 4.66 3kkpA1 ASP 21 HB2 0.21 -0.07 0.13 -0.04 2.71 2.95 3kkpA1 ASP 21 HB3 0.17 0.07 0.04 -0.04 2.70 2.93 3kkpA1 GLY 22 H 0.09 0.19 0.04 -0.55 8.43 8.21 3kkpA1 GLY 22 HA2 0.07 -0.08 0.52 -0.51 4.01 4.01 3kkpA1 GLY 22 HA3 0.05 0.06 0.29 -0.51 4.01 3.91 3kkpA1 GLY 23 H 0.05 0.07 0.21 -0.55 8.43 8.22 3kkpA1 GLY 23 HA2 0.05 0.01 0.33 -0.51 4.01 3.89 3kkpA1 GLY 23 HA3 0.05 0.18 0.30 -0.51 4.01 4.03 3kkpA1 VAL 24 H 0.06 0.35 -0.28 -0.55 8.24 7.82 3kkpA1 VAL 24 HA 0.06 0.12 0.36 -0.75 4.13 3.92 3kkpA1 VAL 24 HB 0.05 -0.04 -0.37 -0.04 2.12 1.72 3kkpA1 VAL 24 HG13 0.12 0.04 -0.11 -0.04 0.97 0.98 3kkpA1 VAL 24 HG23 0.02 0.10 -0.28 -0.04 0.95 0.75 3kkpA1 GLY 25 H 0.03 -0.05 -0.22 -0.55 8.43 7.64 3kkpA1 GLY 25 HA2 0.03 -0.04 0.18 -0.51 4.01 3.67 3kkpA1 GLY 25 HA3 0.04 0.21 0.71 -0.51 4.01 4.46 3kkpA1 LYS 26 H 0.02 0.06 -0.01 -0.55 8.42 7.93 3kkpA1 LYS 26 HA 0.01 0.17 0.35 -0.75 4.32 4.09 3kkpA1 LYS 26 HB2 0.04 -0.08 0.05 -0.04 1.87 1.83 3kkpA1 LYS 26 HB3 0.04 0.13 -0.10 -0.04 1.79 1.81 3kkpA1 LYS 26 HG2 -0.02 0.10 -0.21 -0.04 1.46 1.29 3kkpA1 LYS 26 HG3 0.00 -0.17 -0.15 -0.04 1.46 1.10 3kkpA1 LYS 26 HD2 0.00 0.17 -0.36 -0.04 1.69 1.46 3kkpA1 LYS 26 HD3 -0.07 0.00 -0.59 -0.04 1.68 0.98 3kkpA1 LYS 26 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 3kkpA1 LYS 26 HE3 0.05 0.07 -0.27 -0.04 2.99 2.80 3kkpA1 SER 27 H 0.03 0.05 -0.08 -0.55 8.46 7.91 3kkpA1 SER 27 HA -0.01 0.18 0.47 -0.75 4.49 4.37 3kkpA1 SER 27 HB2 0.01 -0.09 0.04 -0.04 3.95 3.87 3kkpA1 SER 27 HB3 0.03 0.10 -0.01 -0.04 3.93 4.00 3kkpA1 ALA 28 H -0.00 -0.04 -0.35 -0.55 8.40 7.45 3kkpA1 ALA 28 HA -0.06 0.05 0.37 -0.75 4.34 3.95 3kkpA1 ALA 28 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 3kkpA1 LEU 29 H 0.04 0.60 -0.20 -0.55 8.37 8.27 3kkpA1 LEU 29 HA 0.11 -0.01 0.44 -0.75 4.35 4.13 3kkpA1 LEU 29 HB2 0.07 0.13 0.09 -0.04 1.64 1.88 3kkpA1 LEU 29 HB3 0.13 0.02 -0.06 -0.04 1.64 1.69 3kkpA1 LEU 29 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 3kkpA1 LEU 29 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.64 3kkpA1 LEU 29 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.67 3kkpA1 THR 30 H 0.05 0.41 -0.21 -0.55 8.28 7.98 3kkpA1 THR 30 HA 0.06 0.06 0.35 -0.75 4.39 4.11 3kkpA1 THR 30 HB -0.25 0.02 0.15 -0.04 4.32 4.20 3kkpA1 THR 30 HG23 -0.85 0.00 -0.11 -0.04 1.22 0.23 3kkpA1 ILE 31 H -0.10 0.70 -0.04 -0.55 8.25 8.26 3kkpA1 ILE 31 HA -0.10 0.05 0.37 -0.75 4.18 3.74 3kkpA1 ILE 31 HB -0.17 -0.03 0.06 -0.04 1.89 1.71 3kkpA1 ILE 31 HG12 -0.36 0.04 -0.04 -0.04 1.49 1.08 3kkpA1 ILE 31 HG13 -0.16 0.00 0.02 -0.04 1.21 1.03 3kkpA1 ILE 31 HG23 -0.58 0.04 -0.22 -0.04 0.93 0.14 3kkpA1 ILE 31 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.55 3kkpA1 GLN 32 H 0.03 0.51 -0.15 -0.55 8.47 8.31 3kkpA1 GLN 32 HA 0.04 -0.04 0.52 -0.75 4.36 4.13 3kkpA1 GLN 32 HB2 0.11 0.05 0.16 -0.04 2.15 2.43 3kkpA1 GLN 32 HB3 0.10 0.03 0.15 -0.04 2.02 2.26 3kkpA1 GLN 32 HG2 0.07 -0.06 -0.00 -0.04 2.40 2.36 3kkpA1 GLN 32 HG3 0.06 -0.03 -0.16 -0.04 2.39 2.22 3kkpA1 GLN 32 HE21 0.09 -0.12 -0.29 -0.04 6.97 6.61 3kkpA1 GLN 32 HE22 0.13 0.43 -0.06 -0.04 7.69 8.14 3kkpA1 PHE 33 H 0.13 0.52 -0.20 -0.55 8.34 8.24 3kkpA1 PHE 33 HA -0.19 -0.06 0.27 -0.75 4.62 3.88 3kkpA1 PHE 33 HB2 -0.29 -0.01 0.04 -0.04 3.15 2.86 3kkpA1 PHE 33 HB3 -0.59 0.12 0.11 -0.04 3.06 2.67 3kkpA1 PHE 33 HD2 -0.90 -0.05 -0.11 -0.04 7.28 6.18 3kkpA1 PHE 33 HE2 -0.42 -0.02 -0.08 -0.04 7.38 6.82 3kkpA1 PHE 33 HZ -0.05 0.02 -0.13 -0.04 7.32 7.12 3kkpA1 PHE 34 H 0.09 0.41 -0.14 -0.55 8.34 8.15 3kkpA1 PHE 34 HA -0.30 0.13 0.60 -0.75 4.62 4.29 3kkpA1 PHE 34 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 3kkpA1 PHE 34 HB3 0.04 0.01 -0.05 -0.04 3.06 3.03 3kkpA1 PHE 34 HD2 -0.13 0.19 -0.05 -0.04 7.28 7.25 3kkpA1 PHE 34 HE2 -0.07 -0.05 -0.28 -0.04 7.38 6.94 3kkpA1 PHE 34 HZ 0.08 0.04 -0.23 -0.04 7.32 7.16 3kkpA1 GLN 35 H 0.05 0.56 0.07 -0.55 8.47 8.61 3kkpA1 GLN 35 HA 0.07 0.20 0.73 -0.75 4.36 4.61 3kkpA1 GLN 35 HB2 -0.06 0.00 0.01 -0.04 2.15 2.07 3kkpA1 GLN 35 HB3 0.13 -0.03 0.06 -0.04 2.02 2.14 3kkpA1 GLN 35 HG2 0.12 -0.06 -0.03 -0.04 2.40 2.39 3kkpA1 GLN 35 HG3 -0.00 -0.07 -0.05 -0.04 2.39 2.23 3kkpA1 GLN 35 HE21 0.10 0.05 -0.07 -0.04 6.97 7.01 3kkpA1 GLN 35 HE22 0.18 -0.05 -0.09 -0.04 7.69 7.69 3kkpA1 LYS 36 H -0.00 0.35 -0.04 -0.55 8.42 8.18 3kkpA1 LYS 36 HA 0.01 0.07 0.35 -0.75 4.32 4.01 3kkpA1 LYS 36 HB2 0.02 0.13 -0.14 -0.04 1.87 1.84 3kkpA1 LYS 36 HB3 0.01 -0.10 0.17 -0.04 1.79 1.83 3kkpA1 LYS 36 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.33 3kkpA1 LYS 36 HG3 -0.05 0.08 -0.29 -0.04 1.46 1.16 3kkpA1 LYS 36 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 3kkpA1 LYS 36 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.52 3kkpA1 LYS 36 HE2 -0.09 0.13 -0.05 -0.04 2.99 2.94 3kkpA1 LYS 36 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 3kkpA1 ILE 37 H 0.03 0.25 -0.19 -0.55 8.25 7.78 3kkpA1 ILE 37 HA 0.10 0.11 0.73 -0.75 4.18 4.36 3kkpA1 ILE 37 HB 0.11 0.18 -0.26 -0.04 1.89 1.88 3kkpA1 ILE 37 HG12 0.16 0.05 -0.22 -0.04 1.49 1.44 3kkpA1 ILE 37 HG13 0.12 -0.05 0.04 -0.04 1.21 1.28 3kkpA1 ILE 37 HG23 0.11 -0.03 -0.32 -0.04 0.93 0.65 3kkpA1 ILE 37 HD13 0.17 0.02 -0.17 -0.04 0.88 0.86 3kkpA1 PHE 38 H 0.23 0.16 0.09 -0.55 8.34 8.26 3kkpA1 PHE 38 HA 0.01 0.18 0.65 -0.75 4.62 4.71 3kkpA1 PHE 38 HB2 0.02 0.07 0.11 -0.04 3.15 3.32 3kkpA1 PHE 38 HB3 0.04 0.00 0.09 -0.04 3.06 3.15 3kkpA1 PHE 38 HD2 0.02 0.19 -0.07 -0.04 7.28 7.38 3kkpA1 PHE 38 HE2 0.02 0.00 -0.10 -0.04 7.38 7.26 3kkpA1 PHE 38 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 3kkpA1 VAL 39 H -0.55 0.12 0.12 -0.55 8.24 7.37 3kkpA1 VAL 39 HA -0.10 0.14 0.13 -0.75 4.13 3.54 3kkpA1 VAL 39 HB -0.20 -0.03 0.01 -0.04 2.12 1.86 3kkpA1 VAL 39 HG13 -0.54 -0.01 -0.01 -0.04 0.97 0.36 3kkpA1 VAL 39 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.78 3kkpA1 ASP 40 H -0.83 0.00 -0.24 -0.55 8.40 6.78 3kkpA1 ASP 40 HA -0.08 0.08 0.34 -0.75 4.63 4.22 3kkpA1 ASP 40 HB2 0.12 -0.03 -0.01 -0.04 2.71 2.74 3kkpA1 ASP 40 HB3 0.05 0.08 0.00 -0.04 2.70 2.79 3kkpA1 ASP 41 H 0.05 0.37 -0.34 -0.55 8.40 7.93 3kkpA1 ASP 41 HA 0.07 0.13 0.55 -0.75 4.63 4.63 3kkpA1 ASP 41 HB2 0.15 0.03 0.02 -0.04 2.71 2.87 3kkpA1 ASP 41 HB3 0.10 0.02 0.10 -0.04 2.70 2.88 3kkpA1 TYR 42 H 0.14 0.30 -0.37 -0.55 8.29 7.81 3kkpA1 TYR 42 HA 0.02 0.04 0.33 -0.75 4.56 4.20 3kkpA1 TYR 42 HB2 0.01 -0.04 -0.22 -0.04 3.06 2.77 3kkpA1 TYR 42 HB3 -0.01 0.11 0.02 -0.04 2.98 3.05 3kkpA1 TYR 42 HD2 0.04 -0.00 -0.14 -0.04 7.15 7.00 3kkpA1 TYR 42 HE2 0.06 0.02 -0.10 -0.04 6.85 6.80 3kkpA1 ASP 43 H -0.34 0.19 0.08 -0.55 8.40 7.79 3kkpA1 ASP 43 HA -0.19 0.24 0.89 -0.75 4.63 4.82 3kkpA1 ASP 43 HB2 -0.10 0.10 0.05 -0.04 2.71 2.72 3kkpA1 ASP 43 HB3 -0.18 0.01 0.21 -0.04 2.70 2.70 3kkpA1 PRO 44 HA -0.45 0.11 0.37 -0.51 4.44 3.96 3kkpA1 PRO 44 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 3kkpA1 PRO 44 HB3 0.11 -0.00 0.02 -0.04 2.02 2.11 3kkpA1 PRO 44 HG2 -0.05 0.04 -0.04 -0.04 2.03 1.94 3kkpA1 PRO 44 HG3 0.01 0.02 -0.00 -0.04 2.03 2.02 3kkpA1 PRO 44 HD2 -0.12 0.12 0.18 -0.04 3.68 3.82 3kkpA1 PRO 44 HD3 -0.11 0.24 -0.14 -0.04 3.65 3.60 3kkpA1 THR 45 H -0.16 0.05 -0.54 -0.55 8.28 7.07 3kkpA1 THR 45 HA -0.06 0.05 0.34 -0.75 4.39 3.97 3kkpA1 THR 45 HB -0.09 -0.00 0.03 -0.04 4.32 4.22 3kkpA1 THR 45 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 3kkpA1 ILE 46 H -0.12 0.17 -0.25 -0.55 8.25 7.49 3kkpA1 ILE 46 HA -0.04 0.20 0.62 -0.75 4.18 4.21 3kkpA1 ILE 46 HB -0.03 0.02 0.15 -0.04 1.89 1.99 3kkpA1 ILE 46 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 3kkpA1 ILE 46 HG13 -0.05 0.04 -0.13 -0.04 1.21 1.03 3kkpA1 ILE 46 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3kkpA1 ILE 46 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 3kkpA1 GLU 47 H -0.06 0.42 -0.45 -0.55 8.60 7.96 3kkpA1 GLU 47 HA -0.01 0.00 0.33 -0.75 4.29 3.87 3kkpA1 GLU 47 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 3kkpA1 GLU 47 HB3 0.03 -0.09 0.11 -0.04 1.99 2.00 3kkpA1 GLU 47 HG2 -0.04 0.16 0.05 -0.04 2.34 2.48 3kkpA1 GLU 47 HG3 -0.07 -0.03 -0.26 -0.04 2.34 1.94 3kkpA1 ASP 48 H -0.12 0.15 0.16 -0.55 8.40 8.05 3kkpA1 ASP 48 HA -0.10 0.12 0.40 -0.75 4.63 4.28 3kkpA1 ASP 48 HB2 -0.08 0.04 0.10 -0.04 2.71 2.73 3kkpA1 ASP 48 HB3 -0.09 -0.16 0.23 -0.04 2.70 2.64 3kkpA1 SER 49 H -0.14 0.10 0.12 -0.55 8.46 7.99 3kkpA1 SER 49 HA -0.35 0.07 0.46 -0.75 4.49 3.92 3kkpA1 SER 49 HB2 -0.13 0.02 0.07 -0.04 3.95 3.87 3kkpA1 SER 49 HB3 -0.11 -0.00 0.09 -0.04 3.93 3.86 3kkpA1 TYR 50 H -0.28 0.18 0.17 -0.55 8.29 7.81 3kkpA1 TYR 50 HA -0.73 0.16 0.72 -0.75 4.56 3.95 3kkpA1 TYR 50 HB2 -0.50 0.12 0.35 -0.04 3.06 2.98 3kkpA1 TYR 50 HB3 -2.17 -0.00 0.07 -0.04 2.98 0.85 3kkpA1 TYR 50 HD2 -0.36 0.10 0.03 -0.04 7.15 6.88 3kkpA1 TYR 50 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.67 3kkpA1 LEU 51 H -0.14 0.37 0.16 -0.55 8.37 8.22 3kkpA1 LEU 51 HA 0.15 0.43 1.07 -0.75 4.35 5.25 3kkpA1 LEU 51 HB2 -0.02 -0.08 -0.24 -0.04 1.64 1.26 3kkpA1 LEU 51 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3kkpA1 LEU 51 HG 0.04 0.10 -0.06 -0.04 1.64 1.67 3kkpA1 LEU 51 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3kkpA1 LEU 51 HD23 0.07 -0.01 -0.24 -0.04 0.89 0.67 3kkpA1 LYS 52 H 0.26 0.54 0.34 -0.55 8.42 9.00 3kkpA1 LYS 52 HA 0.23 0.13 0.68 -0.75 4.32 4.60 3kkpA1 LYS 52 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 3kkpA1 LYS 52 HB3 0.18 0.04 -0.12 -0.04 1.79 1.85 3kkpA1 LYS 52 HG2 -0.15 -0.03 -0.09 -0.04 1.46 1.15 3kkpA1 LYS 52 HG3 0.02 -0.06 -0.29 -0.04 1.46 1.09 3kkpA1 LYS 52 HD2 -0.37 -0.07 -0.16 -0.04 1.69 1.05 3kkpA1 LYS 52 HD3 -0.24 0.07 -0.13 -0.04 1.68 1.33 3kkpA1 LYS 52 HE2 -0.76 0.05 -0.06 -0.04 2.99 2.18 3kkpA1 LYS 52 HE3 -2.21 -0.10 -0.19 -0.04 2.99 0.46 3kkpA1 HIS 53 H 0.37 0.18 0.19 -0.55 8.41 8.61 3kkpA1 HIS 53 HA 0.20 0.35 1.03 -0.75 4.63 5.46 3kkpA1 HIS 53 HB2 0.19 -0.04 0.17 -0.04 3.26 3.54 3kkpA1 HIS 53 HB3 0.32 0.02 0.01 -0.04 3.20 3.51 3kkpA1 HIS 53 HD2 0.03 0.03 -0.07 -0.04 6.97 6.92 3kkpA1 HIS 53 HE1 0.03 -0.00 -0.09 -0.04 7.75 7.64 3kkpA1 THR 54 H 0.21 0.71 0.34 -0.55 8.28 8.99 3kkpA1 THR 54 HA -0.16 0.10 0.67 -0.75 4.39 4.25 3kkpA1 THR 54 HB -0.03 0.05 -0.34 -0.04 4.32 3.96 3kkpA1 THR 54 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.88 3kkpA1 GLU 55 H -0.82 0.17 0.11 -0.55 8.60 7.52 3kkpA1 GLU 55 HA -0.87 0.22 0.65 -0.75 4.29 3.53 3kkpA1 GLU 55 HB2 -2.63 0.03 -0.06 -0.04 2.09 -0.61 3kkpA1 GLU 55 HB3 -0.79 -0.01 0.08 -0.04 1.99 1.23 3kkpA1 GLU 55 HG2 -0.41 -0.16 -0.34 -0.04 2.34 1.40 3kkpA1 GLU 55 HG3 -0.72 0.03 -0.37 -0.04 2.34 1.25 3kkpA1 ILE 56 H -0.31 0.77 0.11 -0.55 8.25 8.27 3kkpA1 ILE 56 HA -0.29 0.07 0.86 -0.75 4.18 4.06 3kkpA1 ILE 56 HB -0.20 0.15 0.06 -0.04 1.89 1.85 3kkpA1 ILE 56 HG12 -1.11 -0.04 -0.15 -0.04 1.49 0.16 3kkpA1 ILE 56 HG13 -0.49 -0.08 -0.67 -0.04 1.21 -0.08 3kkpA1 ILE 56 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.60 3kkpA1 ILE 56 HD13 -0.22 0.02 -0.13 -0.04 0.88 0.51 3kkpA1 ASP 57 H -0.12 0.14 0.06 -0.55 8.40 7.93 3kkpA1 ASP 57 HA -0.06 0.01 0.29 -0.75 4.63 4.12 3kkpA1 ASP 57 HB2 -0.06 0.21 -0.11 -0.04 2.71 2.71 3kkpA1 ASP 57 HB3 -0.04 0.03 0.17 -0.04 2.70 2.82 3kkpA1 ASN 58 H -0.12 0.01 -0.29 -0.55 8.53 7.59 3kkpA1 ASN 58 HA -0.06 -0.04 0.16 -0.75 4.76 4.06 3kkpA1 ASN 58 HB2 -0.01 0.24 -0.09 -0.04 2.88 2.98 3kkpA1 ASN 58 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 3kkpA1 ASN 58 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.86 3kkpA1 ASN 58 HD22 -0.02 0.11 -0.30 -0.04 7.74 7.49 3kkpA1 GLN 59 H -0.12 0.20 -0.61 -0.55 8.47 7.39 3kkpA1 GLN 59 HA 0.08 0.10 0.84 -0.75 4.36 4.64 3kkpA1 GLN 59 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 3kkpA1 GLN 59 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 3kkpA1 GLN 59 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.34 3kkpA1 GLN 59 HG3 0.01 0.06 -0.50 -0.04 2.39 1.92 3kkpA1 GLN 59 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.83 3kkpA1 GLN 59 HE22 -0.02 0.39 0.08 -0.04 7.69 8.10 3kkpA1 TRP 60 H 0.34 0.14 0.07 -0.55 7.97 7.97 3kkpA1 TRP 60 HA 0.02 0.10 0.57 -0.75 4.62 4.55 3kkpA1 TRP 60 HB2 0.03 0.01 0.09 -0.04 3.23 3.32 3kkpA1 TRP 60 HB3 0.05 0.06 -0.05 -0.04 3.23 3.24 3kkpA1 TRP 60 HD1 0.01 0.04 -0.07 -0.04 7.22 7.16 3kkpA1 TRP 60 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.09 3kkpA1 TRP 60 HE3 0.08 0.08 -0.19 -0.04 7.59 7.52 3kkpA1 TRP 60 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.36 3kkpA1 TRP 60 HZ3 0.06 0.15 -0.38 -0.04 7.13 6.92 3kkpA1 TRP 60 HH2 0.01 0.02 -0.04 -0.04 7.19 7.14 3kkpA1 ALA 61 H 0.21 0.49 0.41 -0.55 8.40 8.95 3kkpA1 ALA 61 HA 0.12 0.21 0.75 -0.75 4.34 4.66 3kkpA1 ALA 61 HB3 0.26 0.02 -0.08 -0.04 1.41 1.57 3kkpA1 ILE 62 H -0.02 0.80 0.31 -0.55 8.25 8.78 3kkpA1 ILE 62 HA -0.11 0.26 1.09 -0.75 4.18 4.66 3kkpA1 ILE 62 HB -0.11 0.02 0.13 -0.04 1.89 1.88 3kkpA1 ILE 62 HG12 -0.97 -0.05 -0.08 -0.04 1.49 0.36 3kkpA1 ILE 62 HG13 -0.17 -0.04 -0.23 -0.04 1.21 0.73 3kkpA1 ILE 62 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 3kkpA1 ILE 62 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.64 3kkpA1 LEU 63 H 0.09 0.66 0.31 -0.55 8.37 8.88 3kkpA1 LEU 63 HA 0.19 0.23 1.01 -0.75 4.35 5.02 3kkpA1 LEU 63 HB2 0.20 -0.01 0.09 -0.04 1.64 1.88 3kkpA1 LEU 63 HB3 0.28 -0.03 -0.07 -0.04 1.64 1.78 3kkpA1 LEU 63 HG 0.19 0.05 -0.07 -0.04 1.64 1.78 3kkpA1 LEU 63 HD13 0.16 0.03 -0.35 -0.04 0.93 0.73 3kkpA1 LEU 63 HD23 0.26 -0.02 -0.17 -0.04 0.89 0.91 3kkpA1 ASP 64 H 0.13 0.76 0.28 -0.55 8.40 9.02 3kkpA1 ASP 64 HA 0.08 0.25 0.96 -0.75 4.63 5.17 3kkpA1 ASP 64 HB2 0.02 -0.02 -0.10 -0.04 2.71 2.57 3kkpA1 ASP 64 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 3kkpA1 VAL 65 H 0.08 0.68 0.29 -0.55 8.24 8.74 3kkpA1 VAL 65 HA 0.11 0.29 1.03 -0.75 4.13 4.80 3kkpA1 VAL 65 HB 0.16 -0.02 0.10 -0.04 2.12 2.32 3kkpA1 VAL 65 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 3kkpA1 VAL 65 HG23 0.30 -0.00 -0.16 -0.04 0.95 1.04 3kkpA1 LEU 66 H -0.00 0.83 0.37 -0.55 8.37 9.02 3kkpA1 LEU 66 HA -0.16 0.09 0.86 -0.75 4.35 4.38 3kkpA1 LEU 66 HB2 -0.22 -0.01 0.11 -0.04 1.64 1.48 3kkpA1 LEU 66 HB3 -1.17 -0.03 -0.03 -0.04 1.64 0.36 3kkpA1 LEU 66 HG -0.17 0.06 -0.22 -0.04 1.64 1.27 3kkpA1 LEU 66 HD13 -0.32 0.02 -0.10 -0.04 0.93 0.48 3kkpA1 LEU 66 HD23 -0.32 0.02 -0.22 -0.04 0.89 0.34 3kkpA1 ASP 67 H 0.17 0.22 0.08 -0.55 8.40 8.32 3kkpA1 ASP 67 HA 0.13 0.09 0.66 -0.75 4.63 4.75 3kkpA1 ASP 67 HB2 -0.00 0.02 -0.05 -0.04 2.71 2.63 3kkpA1 ASP 67 HB3 0.20 0.02 0.14 -0.04 2.70 3.03 3kkpA1 THR 68 H 0.19 0.50 0.26 -0.55 8.28 8.69 3kkpA1 THR 68 HA 0.13 0.02 0.40 -0.75 4.39 4.19 3kkpA1 THR 68 HB 0.09 0.01 0.04 -0.04 4.32 4.42 3kkpA1 THR 68 HG23 0.29 0.03 -0.04 -0.04 1.22 1.45 3kkpA1 ALA 69 H 0.07 0.11 0.18 -0.55 8.40 8.21 3kkpA1 ALA 69 HA 0.14 0.02 0.77 -0.75 4.34 4.52 3kkpA1 ALA 69 HB3 0.31 0.00 0.14 -0.04 1.41 1.82 3kkpA1 GLY 70 H 0.11 -0.01 0.14 -0.55 8.43 8.12 3kkpA1 GLY 70 HA2 0.12 0.27 0.27 -0.51 4.01 4.17 3kkpA1 GLY 70 HA3 0.09 -0.02 0.08 -0.51 4.01 3.65 3kkpA1 GLN 71 H 0.03 0.00 -0.04 -0.55 8.47 7.91 3kkpA1 GLN 71 HA -0.03 0.07 0.57 -0.75 4.36 4.21 3kkpA1 GLN 71 HB2 -0.16 0.02 0.11 -0.04 2.15 2.08 3kkpA1 GLN 71 HB3 -0.08 -0.01 0.13 -0.04 2.02 2.02 3kkpA1 GLN 71 HG2 -0.28 -0.03 0.06 -0.04 2.40 2.11 3kkpA1 GLN 71 HG3 -0.70 -0.08 -0.07 -0.04 2.39 1.50 3kkpA1 GLN 71 HE21 -0.40 0.08 -0.01 -0.04 6.97 6.60 3kkpA1 GLN 71 HE22 -1.90 -0.03 -0.04 -0.04 7.69 5.69 3kkpA1 GLU 72 H -0.08 0.13 0.19 -0.55 8.60 8.29 3kkpA1 GLU 72 HA -0.04 0.16 0.17 -0.75 4.29 3.82 3kkpA1 GLU 72 HB2 -0.08 -0.01 0.15 -0.04 2.09 2.11 3kkpA1 GLU 72 HB3 -0.07 -0.00 0.04 -0.04 1.99 1.92 3kkpA1 GLU 72 HG2 -0.07 0.02 0.01 -0.04 2.34 2.25 3kkpA1 GLU 72 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.26 3kkpA1 GLU 73 H -0.19 -0.02 -0.34 -0.55 8.60 7.50 3kkpA1 GLU 73 HA -0.08 0.08 0.40 -0.75 4.29 3.94 3kkpA1 GLU 73 HB2 -0.25 -0.02 0.06 -0.04 2.09 1.84 3kkpA1 GLU 73 HB3 -0.75 -0.03 -0.03 -0.04 1.99 1.14 3kkpA1 GLU 73 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.22 3kkpA1 GLU 73 HG3 -0.07 0.03 0.06 -0.04 2.34 2.31 3kkpA1 PHE 74 H -0.08 0.54 -0.38 -0.55 8.34 7.87 3kkpA1 PHE 74 HA -0.02 0.10 0.55 -0.75 4.62 4.50 3kkpA1 PHE 74 HB2 -0.01 0.14 0.12 -0.04 3.15 3.36 3kkpA1 PHE 74 HB3 -0.04 -0.09 0.15 -0.04 3.06 3.04 3kkpA1 PHE 74 HD2 -0.00 0.01 -0.14 -0.04 7.28 7.10 3kkpA1 PHE 74 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 3kkpA1 PHE 74 HZ 0.00 0.04 -0.02 -0.04 7.32 7.31 3kkpA1 SER 75 H 0.10 0.38 0.15 -0.55 8.46 8.55 3kkpA1 SER 75 HA 0.04 0.13 0.35 -0.75 4.49 4.26 3kkpA1 SER 75 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 3kkpA1 SER 75 HB3 0.02 0.14 0.04 -0.04 3.93 4.08 3kkpA1 ALA 76 H 0.03 0.12 0.03 -0.55 8.40 8.03 3kkpA1 ALA 76 HA -0.01 0.14 0.41 -0.75 4.34 4.12 3kkpA1 ALA 76 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 3kkpA1 MET 77 H -0.09 0.06 -0.19 -0.55 8.47 7.70 3kkpA1 MET 77 HA -0.34 0.11 0.42 -0.75 4.52 3.95 3kkpA1 MET 77 HB2 -0.25 -0.03 0.08 -0.04 2.15 1.91 3kkpA1 MET 77 HB3 -0.23 0.06 0.08 -0.04 2.03 1.91 3kkpA1 MET 77 HG2 -1.53 0.02 -0.07 -0.04 2.63 1.01 3kkpA1 MET 77 HG3 -0.48 0.04 0.01 -0.04 2.56 2.09 3kkpA1 MET 77 HE3 -0.22 0.00 0.03 -0.04 2.10 1.87 3kkpA1 ARG 78 H -0.06 0.25 -0.18 -0.55 8.46 7.92 3kkpA1 ARG 78 HA 0.01 0.01 0.31 -0.75 4.34 3.92 3kkpA1 ARG 78 HB2 0.05 0.12 0.15 -0.04 1.90 2.18 3kkpA1 ARG 78 HB3 0.04 0.05 0.10 -0.04 1.80 1.95 3kkpA1 ARG 78 HG2 0.11 0.03 -0.10 -0.04 1.67 1.67 3kkpA1 ARG 78 HG3 0.14 -0.05 0.02 -0.04 1.67 1.74 3kkpA1 ARG 78 HD2 0.10 0.01 -0.06 -0.04 3.22 3.23 3kkpA1 ARG 78 HD3 0.30 -0.06 -0.04 -0.04 3.22 3.38 3kkpA1 GLU 79 H -0.00 0.63 -0.13 -0.55 8.60 8.55 3kkpA1 GLU 79 HA 0.03 0.04 0.41 -0.75 4.29 4.03 3kkpA1 GLU 79 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 3kkpA1 GLU 79 HB3 0.01 0.01 0.17 -0.04 1.99 2.14 3kkpA1 GLU 79 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 3kkpA1 GLU 79 HG3 0.02 0.03 -0.19 -0.04 2.34 2.16 3kkpA1 GLN 80 H 0.01 0.54 -0.05 -0.55 8.47 8.42 3kkpA1 GLN 80 HA 0.08 0.05 0.41 -0.75 4.36 4.14 3kkpA1 GLN 80 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 3kkpA1 GLN 80 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 3kkpA1 GLN 80 HG2 0.16 0.02 -0.20 -0.04 2.40 2.33 3kkpA1 GLN 80 HG3 0.08 -0.00 0.01 -0.04 2.39 2.43 3kkpA1 GLN 80 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.92 3kkpA1 GLN 80 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 3kkpA1 TYR 81 H 0.19 0.57 -0.15 -0.55 8.29 8.36 3kkpA1 TYR 81 HA 0.05 0.00 0.32 -0.75 4.56 4.17 3kkpA1 TYR 81 HB2 0.09 0.08 0.09 -0.04 3.06 3.28 3kkpA1 TYR 81 HB3 0.09 -0.04 -0.09 -0.04 2.98 2.89 3kkpA1 TYR 81 HD2 0.05 -0.03 -0.23 -0.04 7.15 6.90 3kkpA1 TYR 81 HE2 0.04 0.02 -0.21 -0.04 6.85 6.66 3kkpA1 MET 82 H 0.22 0.57 -0.15 -0.55 8.47 8.57 3kkpA1 MET 82 HA 0.57 -0.03 0.36 -0.75 4.52 4.66 3kkpA1 MET 82 HB2 0.10 0.11 0.17 -0.04 2.15 2.49 3kkpA1 MET 82 HB3 0.05 0.02 -0.05 -0.04 2.03 2.01 3kkpA1 MET 82 HG2 0.10 -0.05 -0.02 -0.04 2.63 2.62 3kkpA1 MET 82 HG3 0.18 0.03 0.03 -0.04 2.56 2.75 3kkpA1 MET 82 HE3 0.10 -0.03 -0.07 -0.04 2.10 2.05 3kkpA1 ARG 83 H 0.11 0.45 -0.17 -0.55 8.46 8.29 3kkpA1 ARG 83 HA 0.03 0.07 0.27 -0.75 4.34 3.96 3kkpA1 ARG 83 HB2 0.07 0.08 0.19 -0.04 1.90 2.19 3kkpA1 ARG 83 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 3kkpA1 ARG 83 HG2 0.01 0.06 0.05 -0.04 1.67 1.76 3kkpA1 ARG 83 HG3 0.03 0.05 0.08 -0.04 1.67 1.79 3kkpA1 ARG 83 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 3kkpA1 ARG 83 HD3 0.03 -0.08 -0.11 -0.04 3.22 3.02 3kkpA1 THR 84 H 0.09 0.31 -0.29 -0.55 8.28 7.84 3kkpA1 THR 84 HA 0.04 0.11 0.52 -0.75 4.39 4.31 3kkpA1 THR 84 HB 0.02 -0.08 0.09 -0.04 4.32 4.30 3kkpA1 THR 84 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 3kkpA1 GLY 85 H 0.05 0.35 -0.30 -0.55 8.43 7.98 3kkpA1 GLY 85 HA2 -0.10 -0.10 0.32 -0.51 4.01 3.61 3kkpA1 GLY 85 HA3 -0.33 -0.02 0.30 -0.51 4.01 3.44 3kkpA1 ASP 86 H -0.02 0.49 0.44 -0.55 8.40 8.77 3kkpA1 ASP 86 HA 0.25 0.19 0.88 -0.75 4.63 5.20 3kkpA1 ASP 86 HB2 0.10 -0.05 0.17 -0.04 2.71 2.89 3kkpA1 ASP 86 HB3 0.11 -0.01 0.17 -0.04 2.70 2.94 3kkpA1 GLY 87 H -0.18 0.28 0.25 -0.55 8.43 8.23 3kkpA1 GLY 87 HA2 0.16 0.31 0.46 -0.51 4.01 4.44 3kkpA1 GLY 87 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 3kkpA1 PHE 88 H 0.23 0.55 0.26 -0.55 8.34 8.83 3kkpA1 PHE 88 HA 0.04 0.24 1.13 -0.75 4.62 5.28 3kkpA1 PHE 88 HB2 0.07 0.03 0.07 -0.04 3.15 3.28 3kkpA1 PHE 88 HB3 0.02 -0.05 -0.11 -0.04 3.06 2.89 3kkpA1 PHE 88 HD2 0.17 0.06 -0.14 -0.04 7.28 7.34 3kkpA1 PHE 88 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.08 3kkpA1 PHE 88 HZ -0.09 0.39 0.08 -0.04 7.32 7.66 3kkpA1 LEU 89 H 0.05 0.61 0.34 -0.55 8.37 8.82 3kkpA1 LEU 89 HA -0.03 0.22 0.93 -0.75 4.35 4.72 3kkpA1 LEU 89 HB2 -0.11 -0.09 0.17 -0.04 1.64 1.57 3kkpA1 LEU 89 HB3 -0.17 -0.03 -0.06 -0.04 1.64 1.33 3kkpA1 LEU 89 HG -0.24 0.02 -0.18 -0.04 1.64 1.20 3kkpA1 LEU 89 HD13 -0.86 -0.03 -0.17 -0.04 0.93 -0.17 3kkpA1 LEU 89 HD23 -0.25 0.04 -0.13 -0.04 0.89 0.51 3kkpA1 ILE 90 H 0.03 0.71 0.23 -0.55 8.25 8.68 3kkpA1 ILE 90 HA -0.07 0.12 0.87 -0.75 4.18 4.34 3kkpA1 ILE 90 HB 0.10 -0.02 0.16 -0.04 1.89 2.09 3kkpA1 ILE 90 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 3kkpA1 ILE 90 HG13 0.08 0.01 -0.21 -0.04 1.21 1.05 3kkpA1 ILE 90 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 3kkpA1 ILE 90 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 3kkpA1 VAL 91 H -0.11 0.76 0.30 -0.55 8.24 8.64 3kkpA1 VAL 91 HA -0.03 0.26 0.88 -0.75 4.13 4.48 3kkpA1 VAL 91 HB -0.05 -0.05 -0.01 -0.04 2.12 1.97 3kkpA1 VAL 91 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.56 3kkpA1 VAL 91 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.67 3kkpA1 TYR 92 H -0.11 0.69 0.43 -0.55 8.29 8.75 3kkpA1 TYR 92 HA 0.08 0.07 0.58 -0.75 4.56 4.54 3kkpA1 TYR 92 HB2 0.19 -0.14 -0.21 -0.04 3.06 2.86 3kkpA1 TYR 92 HB3 0.18 0.17 -0.15 -0.04 2.98 3.13 3kkpA1 TYR 92 HD2 0.17 0.09 -0.29 -0.04 7.15 7.08 3kkpA1 TYR 92 HE2 0.12 0.02 -0.18 -0.04 6.85 6.77 3kkpA1 SER 93 H 0.25 0.14 0.15 -0.55 8.46 8.45 3kkpA1 SER 93 HA -0.02 0.29 0.99 -0.75 4.49 5.00 3kkpA1 SER 93 HB2 0.06 0.12 0.10 -0.04 3.95 4.19 3kkpA1 SER 93 HB3 0.12 -0.03 0.16 -0.04 3.93 4.13 3kkpA1 VAL 94 H -0.03 0.74 0.23 -0.55 8.24 8.62 3kkpA1 VAL 94 HA 0.17 0.08 0.42 -0.75 4.13 4.05 3kkpA1 VAL 94 HB 0.02 0.05 0.15 -0.04 2.12 2.30 3kkpA1 VAL 94 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.81 3kkpA1 VAL 94 HG23 -0.02 0.04 -0.21 -0.04 0.95 0.73 3kkpA1 THR 95 H 0.06 0.05 -0.40 -0.55 8.28 7.43 3kkpA1 THR 95 HA 0.04 0.23 0.91 -0.75 4.39 4.82 3kkpA1 THR 95 HB 0.04 0.11 0.13 -0.04 4.32 4.57 3kkpA1 THR 95 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 3kkpA1 ASP 96 H 0.12 0.49 -0.30 -0.55 8.40 8.16 3kkpA1 ASP 96 HA 0.07 0.20 0.90 -0.75 4.63 5.05 3kkpA1 ASP 96 HB2 0.09 0.11 -0.09 -0.04 2.71 2.78 3kkpA1 ASP 96 HB3 0.13 -0.04 0.19 -0.04 2.70 2.94 3kkpA1 LYS 97 H 0.06 0.30 0.06 -0.55 8.42 8.29 3kkpA1 LYS 97 HA 0.11 0.09 0.33 -0.75 4.32 4.09 3kkpA1 LYS 97 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 3kkpA1 LYS 97 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 3kkpA1 LYS 97 HG2 0.07 -0.04 -0.07 -0.04 1.46 1.38 3kkpA1 LYS 97 HG3 0.08 0.01 0.01 -0.04 1.46 1.52 3kkpA1 LYS 97 HD2 0.03 0.07 -0.00 -0.04 1.69 1.74 3kkpA1 LYS 97 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 3kkpA1 LYS 97 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 3kkpA1 LYS 97 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3kkpA1 ALA 98 H 0.04 0.13 -0.11 -0.55 8.40 7.92 3kkpA1 ALA 98 HA -0.12 0.11 0.43 -0.75 4.34 4.00 3kkpA1 ALA 98 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 3kkpA1 SER 99 H 0.13 0.16 -0.29 -0.55 8.46 7.91 3kkpA1 SER 99 HA 0.28 0.04 0.46 -0.75 4.49 4.52 3kkpA1 SER 99 HB2 0.24 -0.03 0.18 -0.04 3.95 4.29 3kkpA1 SER 99 HB3 0.19 0.01 0.13 -0.04 3.93 4.21 3kkpA1 PHE 100 H 0.21 0.33 -0.19 -0.55 8.34 8.14 3kkpA1 PHE 100 HA -0.42 0.06 0.53 -0.75 4.62 4.02 3kkpA1 PHE 100 HB2 -0.29 -0.02 0.04 -0.04 3.15 2.84 3kkpA1 PHE 100 HB3 -0.13 0.15 0.17 -0.04 3.06 3.21 3kkpA1 PHE 100 HD2 -1.01 0.00 -0.05 -0.04 7.28 6.17 3kkpA1 PHE 100 HE2 -0.15 0.02 -0.07 -0.04 7.38 7.13 3kkpA1 PHE 100 HZ -0.11 0.17 -0.16 -0.04 7.32 7.18 3kkpA1 GLU 101 H -0.05 0.52 0.03 -0.55 8.60 8.55 3kkpA1 GLU 101 HA -0.35 0.06 0.46 -0.75 4.29 3.71 3kkpA1 GLU 101 HB2 -0.25 0.03 0.17 -0.04 2.09 2.00 3kkpA1 GLU 101 HB3 -0.18 -0.01 0.07 -0.04 1.99 1.83 3kkpA1 GLU 101 HG2 -0.08 0.01 0.04 -0.04 2.34 2.26 3kkpA1 GLU 101 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 3kkpA1 HIS 102 H -0.08 0.44 -0.33 -0.55 8.41 7.89 3kkpA1 HIS 102 HA -0.06 0.02 0.42 -0.75 4.63 4.26 3kkpA1 HIS 102 HB2 0.15 0.09 0.15 -0.04 3.26 3.60 3kkpA1 HIS 102 HB3 0.02 -0.07 0.11 -0.04 3.20 3.21 3kkpA1 HIS 102 HD2 -0.08 0.00 -0.01 -0.04 6.97 6.84 3kkpA1 HIS 102 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 3kkpA1 VAL 103 H -0.02 0.46 -0.53 -0.55 8.24 7.60 3kkpA1 VAL 103 HA 0.27 -0.01 0.42 -0.75 4.13 4.06 3kkpA1 VAL 103 HB -0.22 0.16 0.10 -0.04 2.12 2.12 3kkpA1 VAL 103 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.87 3kkpA1 VAL 103 HG23 0.06 -0.00 0.02 -0.04 0.95 0.98 3kkpA1 ASP 104 H -0.03 0.37 -0.18 -0.55 8.40 8.01 3kkpA1 ASP 104 HA 0.13 0.09 0.36 -0.75 4.63 4.45 3kkpA1 ASP 104 HB2 -0.01 0.03 0.13 -0.04 2.71 2.83 3kkpA1 ASP 104 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 3kkpA1 ARG 105 H -0.00 0.15 -0.20 -0.55 8.46 7.86 3kkpA1 ARG 105 HA -0.06 0.06 0.41 -0.75 4.34 4.00 3kkpA1 ARG 105 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 3kkpA1 ARG 105 HB3 -0.28 0.08 0.10 -0.04 1.80 1.67 3kkpA1 ARG 105 HG2 -0.27 -0.00 -0.11 -0.04 1.67 1.25 3kkpA1 ARG 105 HG3 -0.12 0.01 0.04 -0.04 1.67 1.55 3kkpA1 ARG 105 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.06 3kkpA1 ARG 105 HD3 -0.33 -0.02 -0.01 -0.04 3.22 2.81 3kkpA1 PHE 106 H -0.01 0.49 -0.10 -0.55 8.34 8.17 3kkpA1 PHE 106 HA -0.06 0.01 0.48 -0.75 4.62 4.29 3kkpA1 PHE 106 HB2 0.01 0.11 0.12 -0.04 3.15 3.34 3kkpA1 PHE 106 HB3 -0.03 0.00 -0.05 -0.04 3.06 2.94 3kkpA1 PHE 106 HD2 0.01 0.09 -0.10 -0.04 7.28 7.24 3kkpA1 PHE 106 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.30 3kkpA1 PHE 106 HZ -0.01 0.07 -0.25 -0.04 7.32 7.08 3kkpA1 HIS 107 H 0.09 0.57 -0.16 -0.55 8.41 8.37 3kkpA1 HIS 107 HA -0.18 0.03 0.38 -0.75 4.63 4.11 3kkpA1 HIS 107 HB2 -0.45 -0.00 0.07 -0.04 3.26 2.84 3kkpA1 HIS 107 HB3 -0.42 0.13 0.15 -0.04 3.20 3.02 3kkpA1 HIS 107 HD2 -0.39 -0.03 -0.03 -0.04 6.97 6.47 3kkpA1 HIS 107 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.70 3kkpA1 GLN 108 H -0.00 0.46 -0.13 -0.55 8.47 8.26 3kkpA1 GLN 108 HA -0.04 0.07 0.39 -0.75 4.36 4.03 3kkpA1 GLN 108 HB2 0.03 0.04 0.10 -0.04 2.15 2.28 3kkpA1 GLN 108 HB3 -0.04 0.03 0.12 -0.04 2.02 2.10 3kkpA1 GLN 108 HG2 -0.03 -0.02 -0.12 -0.04 2.40 2.19 3kkpA1 GLN 108 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 3kkpA1 GLN 108 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 3kkpA1 GLN 108 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 3kkpA1 LEU 109 H -0.09 0.53 -0.17 -0.55 8.37 8.09 3kkpA1 LEU 109 HA -0.09 -0.00 0.41 -0.75 4.35 3.91 3kkpA1 LEU 109 HB2 -0.12 0.06 0.11 -0.04 1.64 1.65 3kkpA1 LEU 109 HB3 -0.06 0.07 0.12 -0.04 1.64 1.72 3kkpA1 LEU 109 HG -0.06 0.02 -0.13 -0.04 1.64 1.44 3kkpA1 LEU 109 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3kkpA1 LEU 109 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.72 3kkpA1 ILE 110 H -0.20 0.57 -0.14 -0.55 8.25 7.92 3kkpA1 ILE 110 HA -0.39 0.01 0.41 -0.75 4.18 3.45 3kkpA1 ILE 110 HB -0.41 0.12 0.10 -0.04 1.89 1.65 3kkpA1 ILE 110 HG12 -1.33 -0.02 -0.04 -0.04 1.49 0.06 3kkpA1 ILE 110 HG13 -0.35 -0.01 0.03 -0.04 1.21 0.84 3kkpA1 ILE 110 HG23 -0.68 0.01 -0.24 -0.04 0.93 -0.01 3kkpA1 ILE 110 HD13 -0.34 -0.02 -0.15 -0.04 0.88 0.33 3kkpA1 LEU 111 H -0.27 0.46 -0.18 -0.55 8.37 7.83 3kkpA1 LEU 111 HA -0.16 0.03 0.34 -0.75 4.35 3.81 3kkpA1 LEU 111 HB2 -0.14 0.00 0.11 -0.04 1.64 1.57 3kkpA1 LEU 111 HB3 -0.08 0.19 0.10 -0.04 1.64 1.81 3kkpA1 LEU 111 HG -0.49 0.13 -0.01 -0.04 1.64 1.23 3kkpA1 LEU 111 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 3kkpA1 LEU 111 HD23 -0.09 -0.03 -0.39 -0.04 0.89 0.35 3kkpA1 ARG 112 H -0.12 0.45 -0.26 -0.55 8.46 7.98 3kkpA1 ARG 112 HA -0.05 0.02 0.49 -0.75 4.34 4.05 3kkpA1 ARG 112 HB2 -0.06 0.02 0.10 -0.04 1.90 1.93 3kkpA1 ARG 112 HB3 -0.07 0.06 0.14 -0.04 1.80 1.89 3kkpA1 ARG 112 HG2 -0.04 0.03 -0.19 -0.04 1.67 1.43 3kkpA1 ARG 112 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 3kkpA1 ARG 112 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3kkpA1 ARG 112 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 3kkpA1 VAL 113 H -0.11 0.58 -0.04 -0.55 8.24 8.11 3kkpA1 VAL 113 HA -0.05 -0.03 0.43 -0.75 4.13 3.73 3kkpA1 VAL 113 HB -0.13 0.11 0.11 -0.04 2.12 2.18 3kkpA1 VAL 113 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 3kkpA1 VAL 113 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.89 3kkpA1 LYS 114 H -0.16 0.45 -0.24 -0.55 8.42 7.91 3kkpA1 LYS 114 HA -0.12 0.12 0.50 -0.75 4.32 4.06 3kkpA1 LYS 114 HB2 -0.25 0.02 0.02 -0.04 1.87 1.62 3kkpA1 LYS 114 HB3 -0.23 -0.05 -0.01 -0.04 1.79 1.47 3kkpA1 LYS 114 HG2 -0.39 0.00 -0.04 -0.04 1.46 0.99 3kkpA1 LYS 114 HG3 -1.24 -0.07 -0.08 -0.04 1.46 0.03 3kkpA1 LYS 114 HD2 -0.36 -0.06 0.03 -0.04 1.69 1.26 3kkpA1 LYS 114 HD3 -0.18 -0.01 -0.08 -0.04 1.68 1.37 3kkpA1 LYS 114 HE2 -0.03 0.13 -0.00 -0.04 2.99 3.04 3kkpA1 LYS 114 HE3 -0.86 -0.09 -0.04 -0.04 2.99 1.96 3kkpA1 ASP 115 H -0.06 0.24 -0.47 -0.55 8.40 7.55 3kkpA1 ASP 115 HA -0.02 0.01 0.35 -0.75 4.63 4.21 3kkpA1 ASP 115 HB2 -0.02 0.03 0.00 -0.04 2.71 2.69 3kkpA1 ASP 115 HB3 -0.00 0.10 0.15 -0.04 2.70 2.90 3kkpA1 ARG 116 H -0.03 0.40 -0.00 -0.55 8.46 8.28 3kkpA1 ARG 116 HA 0.04 0.10 0.70 -0.75 4.34 4.43 3kkpA1 ARG 116 HB2 0.10 -0.01 -0.07 -0.04 1.90 1.88 3kkpA1 ARG 116 HB3 0.13 -0.05 0.16 -0.04 1.80 1.99 3kkpA1 ARG 116 HG2 0.06 0.27 -0.44 -0.04 1.67 1.53 3kkpA1 ARG 116 HG3 0.24 -0.01 -0.00 -0.04 1.67 1.86 3kkpA1 ARG 116 HD2 0.10 -0.11 0.11 -0.04 3.22 3.27 3kkpA1 ARG 116 HD3 0.06 0.14 0.20 -0.04 3.22 3.58 3kkpA1 GLU 117 H 0.05 0.13 0.15 -0.55 8.60 8.39 3kkpA1 GLU 117 HA 0.03 0.17 0.75 -0.75 4.29 4.49 3kkpA1 GLU 117 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3kkpA1 GLU 117 HB3 0.05 0.00 0.11 -0.04 1.99 2.11 3kkpA1 GLU 117 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 3kkpA1 GLU 117 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 3kkpA1 SER 118 H 0.09 0.21 0.06 -0.55 8.46 8.27 3kkpA1 SER 118 HA 0.08 0.13 0.33 -0.75 4.49 4.28 3kkpA1 SER 118 HB2 0.08 0.05 0.10 -0.04 3.95 4.13 3kkpA1 SER 118 HB3 0.08 0.08 0.00 -0.04 3.93 4.05 3kkpA1 PHE 119 H 0.13 0.31 0.09 -0.55 8.34 8.31 3kkpA1 PHE 119 HA 0.05 0.13 0.49 -0.75 4.62 4.53 3kkpA1 PHE 119 HB2 0.01 0.02 -0.40 -0.04 3.15 2.74 3kkpA1 PHE 119 HB3 0.02 -0.07 -0.19 -0.04 3.06 2.78 3kkpA1 PHE 119 HD2 0.22 -0.01 -0.08 -0.04 7.28 7.37 3kkpA1 PHE 119 HE2 0.09 -0.11 -0.29 -0.04 7.38 7.04 3kkpA1 PHE 119 HZ 0.08 0.10 0.09 -0.04 7.32 7.55 3kkpA1 PRO 120 HA -0.04 0.00 0.44 -0.51 4.44 4.33 3kkpA1 PRO 120 HB2 -0.17 0.03 0.30 -0.04 2.28 2.40 3kkpA1 PRO 120 HB3 -0.12 -0.03 0.02 -0.04 2.02 1.84 3kkpA1 PRO 120 HG2 -0.41 0.17 0.19 -0.04 2.03 1.93 3kkpA1 PRO 120 HG3 -0.24 0.05 0.04 -0.04 2.03 1.83 3kkpA1 PRO 120 HD2 -2.10 0.19 0.21 -0.04 3.68 1.95 3kkpA1 PRO 120 HD3 -0.57 0.08 0.16 -0.04 3.65 3.27 3kkpA1 MET 121 H 0.05 0.27 0.33 -0.55 8.47 8.58 3kkpA1 MET 121 HA 0.16 0.20 0.95 -0.75 4.52 5.08 3kkpA1 MET 121 HB2 0.12 0.00 0.01 -0.04 2.15 2.24 3kkpA1 MET 121 HB3 0.12 -0.09 -0.07 -0.04 2.03 1.94 3kkpA1 MET 121 HG2 0.15 -0.08 -0.11 -0.04 2.63 2.55 3kkpA1 MET 121 HG3 0.20 0.27 -0.50 -0.04 2.56 2.49 3kkpA1 MET 121 HE3 -0.33 0.00 -0.08 -0.04 2.10 1.64 3kkpA1 ILE 122 H 0.05 0.52 0.39 -0.55 8.25 8.66 3kkpA1 ILE 122 HA 0.04 0.24 0.77 -0.75 4.18 4.48 3kkpA1 ILE 122 HB -0.08 -0.07 0.03 -0.04 1.89 1.73 3kkpA1 ILE 122 HG12 -0.01 0.13 -0.01 -0.04 1.49 1.56 3kkpA1 ILE 122 HG13 -0.03 -0.04 -0.43 -0.04 1.21 0.67 3kkpA1 ILE 122 HG23 -0.07 -0.02 -0.31 -0.04 0.93 0.49 3kkpA1 ILE 122 HD13 -0.08 0.02 -0.29 -0.04 0.88 0.49 3kkpA1 LEU 123 H 0.10 0.74 0.22 -0.55 8.37 8.88 3kkpA1 LEU 123 HA 0.13 0.16 0.89 -0.75 4.35 4.77 3kkpA1 LEU 123 HB2 0.23 0.05 0.04 -0.04 1.64 1.92 3kkpA1 LEU 123 HB3 0.30 0.02 0.19 -0.04 1.64 2.11 3kkpA1 LEU 123 HG 0.51 -0.09 -0.27 -0.04 1.64 1.75 3kkpA1 LEU 123 HD13 0.33 0.05 -0.00 -0.04 0.93 1.27 3kkpA1 LEU 123 HD23 0.42 0.00 -0.09 -0.04 0.89 1.18 3kkpA1 VAL 124 H 0.04 0.78 0.32 -0.55 8.24 8.84 3kkpA1 VAL 124 HA -0.22 0.28 0.89 -0.75 4.13 4.32 3kkpA1 VAL 124 HB -0.13 -0.06 -0.00 -0.04 2.12 1.89 3kkpA1 VAL 124 HG13 -0.20 -0.03 -0.26 -0.04 0.97 0.44 3kkpA1 VAL 124 HG23 -0.17 0.04 -0.30 -0.04 0.95 0.48 3kkpA1 ALA 125 H -0.40 0.69 0.34 -0.55 8.40 8.49 3kkpA1 ALA 125 HA -1.12 0.10 0.81 -0.75 4.34 3.37 3kkpA1 ALA 125 HB3 -0.21 -0.00 0.08 -0.04 1.41 1.24 3kkpA1 ASN 126 H -0.35 0.77 0.39 -0.55 8.53 8.79 3kkpA1 ASN 126 HA -0.14 0.15 0.74 -0.75 4.76 4.76 3kkpA1 ASN 126 HB2 -0.12 0.02 -0.05 -0.04 2.88 2.69 3kkpA1 ASN 126 HB3 -0.07 0.18 0.10 -0.04 2.79 2.96 3kkpA1 ASN 126 HD21 0.05 -0.20 0.08 -0.04 7.03 6.91 3kkpA1 ASN 126 HD22 0.01 0.60 0.23 -0.04 7.74 8.54 3kkpA1 LYS 127 H -0.05 0.14 0.29 -0.55 8.42 8.25 3kkpA1 LYS 127 HA -0.01 -0.07 0.45 -0.75 4.32 3.93 3kkpA1 LYS 127 HB2 -0.00 0.05 0.29 -0.04 1.87 2.17 3kkpA1 LYS 127 HB3 0.02 0.00 0.24 -0.04 1.79 2.01 3kkpA1 LYS 127 HG2 0.04 -0.07 0.01 -0.04 1.46 1.40 3kkpA1 LYS 127 HG3 0.01 0.10 -0.25 -0.04 1.46 1.28 3kkpA1 LYS 127 HD2 0.05 -0.06 0.01 -0.04 1.69 1.64 3kkpA1 LYS 127 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 3kkpA1 LYS 127 HE2 0.07 -0.11 -0.13 -0.04 2.99 2.79 3kkpA1 LYS 127 HE3 0.05 0.05 -0.04 -0.04 2.99 3.00 3kkpA1 VAL 128 H -0.06 0.49 0.09 -0.55 8.24 8.20 3kkpA1 VAL 128 HA -0.04 0.11 0.22 -0.75 4.13 3.68 3kkpA1 VAL 128 HB -0.04 0.03 0.04 -0.04 2.12 2.11 3kkpA1 VAL 128 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.83 3kkpA1 VAL 128 HG23 -0.06 0.05 -0.24 -0.04 0.95 0.66 3kkpA1 ASP 129 H -0.04 -0.05 -0.39 -0.55 8.40 7.37 3kkpA1 ASP 129 HA -0.05 0.14 0.48 -0.75 4.63 4.45 3kkpA1 ASP 129 HB2 -0.05 0.08 0.02 -0.04 2.71 2.71 3kkpA1 ASP 129 HB3 -0.06 0.05 0.02 -0.04 2.70 2.66 3kkpA1 LEU 130 H -0.02 0.49 -0.33 -0.55 8.37 7.96 3kkpA1 LEU 130 HA 0.00 0.11 0.58 -0.75 4.35 4.29 3kkpA1 LEU 130 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 3kkpA1 LEU 130 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 3kkpA1 LEU 130 HG 0.00 -0.09 -0.01 -0.04 1.64 1.50 3kkpA1 LEU 130 HD13 0.04 -0.00 0.03 -0.04 0.93 0.95 3kkpA1 LEU 130 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 3kkpA1 MET 131 H -0.06 0.46 -0.01 -0.55 8.47 8.32 3kkpA1 MET 131 HA -0.08 0.09 0.13 -0.75 4.52 3.90 3kkpA1 MET 131 HB2 -0.26 -0.02 0.14 -0.04 2.15 1.96 3kkpA1 MET 131 HB3 -0.23 0.01 0.03 -0.04 2.03 1.80 3kkpA1 MET 131 HG2 -0.08 0.08 0.01 -0.04 2.63 2.60 3kkpA1 MET 131 HG3 -0.08 0.12 0.05 -0.04 2.56 2.61 3kkpA1 MET 131 HE3 -0.10 -0.01 0.00 -0.04 2.10 1.96 3kkpA1 HIS 132 H -0.03 0.08 -0.09 -0.55 8.41 7.83 3kkpA1 HIS 132 HA -0.00 0.16 0.44 -0.75 4.63 4.47 3kkpA1 HIS 132 HB2 0.00 -0.03 0.03 -0.04 3.26 3.22 3kkpA1 HIS 132 HB3 0.00 0.04 0.10 -0.04 3.20 3.30 3kkpA1 HIS 132 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 3kkpA1 HIS 132 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 3kkpA1 LEU 133 H 0.04 0.23 -0.47 -0.55 8.37 7.63 3kkpA1 LEU 133 HA 0.05 0.19 0.75 -0.75 4.35 4.59 3kkpA1 LEU 133 HB2 0.04 0.02 0.01 -0.04 1.64 1.67 3kkpA1 LEU 133 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 3kkpA1 LEU 133 HG 0.07 -0.09 -0.12 -0.04 1.64 1.45 3kkpA1 LEU 133 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3kkpA1 LEU 133 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 3kkpA1 ARG 134 H 0.00 0.26 -0.24 -0.55 8.46 7.94 3kkpA1 ARG 134 HA 0.01 -0.08 0.22 -0.75 4.34 3.74 3kkpA1 ARG 134 HB2 -0.02 0.04 0.01 -0.04 1.90 1.89 3kkpA1 ARG 134 HB3 -0.02 0.07 0.05 -0.04 1.80 1.86 3kkpA1 ARG 134 HG2 -0.01 -0.03 -0.34 -0.04 1.67 1.25 3kkpA1 ARG 134 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.53 3kkpA1 ARG 134 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3kkpA1 ARG 134 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.07 3kkpA1 LYS 135 H 0.01 0.61 0.44 -0.55 8.42 8.93 3kkpA1 LYS 135 HA 0.00 0.21 0.93 -0.75 4.32 4.71 3kkpA1 LYS 135 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.77 3kkpA1 LYS 135 HB3 0.01 -0.09 0.01 -0.04 1.79 1.68 3kkpA1 LYS 135 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 3kkpA1 LYS 135 HG3 0.03 0.19 0.03 -0.04 1.46 1.67 3kkpA1 LYS 135 HD2 0.04 -0.11 -0.10 -0.04 1.69 1.48 3kkpA1 LYS 135 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 3kkpA1 LYS 135 HE2 0.03 -0.11 0.06 -0.04 2.99 2.93 3kkpA1 LYS 135 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3kkpA1 VAL 136 H -0.01 0.38 0.25 -0.55 8.24 8.31 3kkpA1 VAL 136 HA -0.16 0.12 0.78 -0.75 4.13 4.11 3kkpA1 VAL 136 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 3kkpA1 VAL 136 HG13 -0.96 0.03 -0.12 -0.04 0.97 -0.12 3kkpA1 VAL 136 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 3kkpA1 THR 137 H -0.13 0.12 0.14 -0.55 8.28 7.86 3kkpA1 THR 137 HA -0.04 0.20 0.34 -0.75 4.39 4.13 3kkpA1 THR 137 HB -0.04 -0.03 0.13 -0.04 4.32 4.34 3kkpA1 THR 137 HG23 -0.04 0.07 0.00 -0.04 1.22 1.21 3kkpA1 ARG 138 H -0.01 0.22 0.16 -0.55 8.46 8.27 3kkpA1 ARG 138 HA 0.08 0.11 0.47 -0.75 4.34 4.24 3kkpA1 ARG 138 HB2 0.03 0.07 0.14 -0.04 1.90 2.10 3kkpA1 ARG 138 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.87 3kkpA1 ARG 138 HG2 0.02 0.01 -0.17 -0.04 1.67 1.49 3kkpA1 ARG 138 HG3 0.16 0.00 0.02 -0.04 1.67 1.81 3kkpA1 ARG 138 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3kkpA1 ARG 138 HD3 0.05 0.04 -0.02 -0.04 3.22 3.25 3kkpA1 ASP 139 H -0.05 0.11 -0.10 -0.55 8.40 7.81 3kkpA1 ASP 139 HA -0.11 0.13 0.40 -0.75 4.63 4.30 3kkpA1 ASP 139 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 3kkpA1 ASP 139 HB3 -0.05 0.08 0.01 -0.04 2.70 2.70 3kkpA1 GLN 140 H -0.09 0.01 -0.32 -0.55 8.47 7.52 3kkpA1 GLN 140 HA -0.03 0.10 0.44 -0.75 4.36 4.11 3kkpA1 GLN 140 HB2 -0.21 0.03 0.11 -0.04 2.15 2.05 3kkpA1 GLN 140 HB3 -0.30 0.05 -0.07 -0.04 2.02 1.65 3kkpA1 GLN 140 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 3kkpA1 GLN 140 HG3 -0.06 -0.04 0.05 -0.04 2.39 2.30 3kkpA1 GLN 140 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 3kkpA1 GLN 140 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 3kkpA1 GLY 141 H -0.16 0.45 -0.23 -0.55 8.43 7.94 3kkpA1 GLY 141 HA2 0.21 0.03 0.39 -0.51 4.01 4.13 3kkpA1 GLY 141 HA3 -0.07 0.06 0.23 -0.51 4.01 3.72 3kkpA1 LYS 142 H -0.50 0.47 -0.12 -0.55 8.42 7.72 3kkpA1 LYS 142 HA -0.47 0.04 0.41 -0.75 4.32 3.54 3kkpA1 LYS 142 HB2 -0.20 0.02 0.14 -0.04 1.87 1.78 3kkpA1 LYS 142 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 3kkpA1 LYS 142 HG2 -0.19 0.01 0.01 -0.04 1.46 1.24 3kkpA1 LYS 142 HG3 -0.63 0.06 0.03 -0.04 1.46 0.87 3kkpA1 LYS 142 HD2 -0.08 -0.07 -0.12 -0.04 1.69 1.37 3kkpA1 LYS 142 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 3kkpA1 LYS 142 HE2 0.12 0.04 -0.03 -0.04 2.99 3.08 3kkpA1 LYS 142 HE3 0.12 -0.05 -0.06 -0.04 2.99 2.96 3kkpA1 GLU 143 H -0.11 0.50 -0.24 -0.55 8.60 8.21 3kkpA1 GLU 143 HA -0.06 0.03 0.46 -0.75 4.29 3.97 3kkpA1 GLU 143 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.09 3kkpA1 GLU 143 HB3 -0.01 0.10 0.19 -0.04 1.99 2.23 3kkpA1 GLU 143 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 3kkpA1 GLU 143 HG3 -0.05 0.02 -0.28 -0.04 2.34 2.00 3kkpA1 MET 144 H 0.05 0.46 -0.13 -0.55 8.47 8.30 3kkpA1 MET 144 HA -0.08 0.02 0.39 -0.75 4.52 4.09 3kkpA1 MET 144 HB2 0.13 -0.02 0.10 -0.04 2.15 2.33 3kkpA1 MET 144 HB3 0.23 0.11 0.15 -0.04 2.03 2.48 3kkpA1 MET 144 HG2 -0.08 -0.05 -0.05 -0.04 2.63 2.41 3kkpA1 MET 144 HG3 0.13 0.04 -0.26 -0.04 2.56 2.44 3kkpA1 MET 144 HE3 -0.71 0.02 -0.01 -0.04 2.10 1.36 3kkpA1 ALA 145 H 0.06 0.51 -0.15 -0.55 8.40 8.28 3kkpA1 ALA 145 HA 0.18 0.01 0.39 -0.75 4.34 4.17 3kkpA1 ALA 145 HB3 0.17 0.08 -0.03 -0.04 1.41 1.59 3kkpA1 THR 146 H -0.01 0.54 -0.12 -0.55 8.28 8.14 3kkpA1 THR 146 HA 0.01 0.03 0.38 -0.75 4.39 4.06 3kkpA1 THR 146 HB -0.04 0.06 0.17 -0.04 4.32 4.46 3kkpA1 THR 146 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.11 3kkpA1 LYS 147 H -0.10 0.50 -0.22 -0.55 8.42 8.04 3kkpA1 LYS 147 HA -0.15 -0.02 0.41 -0.75 4.32 3.80 3kkpA1 LYS 147 HB2 -0.21 0.04 0.13 -0.04 1.87 1.78 3kkpA1 LYS 147 HB3 -0.48 0.17 0.12 -0.04 1.79 1.55 3kkpA1 LYS 147 HG2 -0.58 0.03 -0.09 -0.04 1.46 0.78 3kkpA1 LYS 147 HG3 -0.24 -0.05 0.06 -0.04 1.46 1.19 3kkpA1 LYS 147 HD2 -0.26 -0.05 -0.01 -0.04 1.69 1.33 3kkpA1 LYS 147 HD3 -0.24 -0.04 -0.02 -0.04 1.68 1.34 3kkpA1 LYS 147 HE2 -0.60 0.09 0.01 -0.04 2.99 2.45 3kkpA1 LYS 147 HE3 -0.99 0.02 -0.05 -0.04 2.99 1.94 3kkpA1 TYR 148 H -0.05 0.33 -0.36 -0.55 8.29 7.67 3kkpA1 TYR 148 HA -0.08 0.13 0.73 -0.75 4.56 4.59 3kkpA1 TYR 148 HB2 -0.05 0.04 0.07 -0.04 3.06 3.08 3kkpA1 TYR 148 HB3 -0.04 -0.01 0.10 -0.04 2.98 2.99 3kkpA1 TYR 148 HD2 -0.28 0.07 -0.03 -0.04 7.15 6.87 3kkpA1 TYR 148 HE2 -0.23 -0.06 -0.08 -0.04 6.85 6.44 3kkpA1 ASN 149 H 0.04 0.35 -0.37 -0.55 8.53 8.01 3kkpA1 ASN 149 HA 0.05 -0.03 0.33 -0.75 4.76 4.36 3kkpA1 ASN 149 HB2 0.05 -0.00 -0.07 -0.04 2.88 2.81 3kkpA1 ASN 149 HB3 0.08 0.12 0.10 -0.04 2.79 3.05 3kkpA1 ASN 149 HD21 0.03 -0.06 0.04 -0.04 7.03 7.00 3kkpA1 ASN 149 HD22 0.05 0.02 0.06 -0.04 7.74 7.82 3kkpA1 ILE 150 H 0.12 0.46 -0.09 -0.55 8.25 8.19 3kkpA1 ILE 150 HA 0.08 0.22 0.87 -0.75 4.18 4.60 3kkpA1 ILE 150 HB 0.11 0.13 0.05 -0.04 1.89 2.14 3kkpA1 ILE 150 HG12 0.21 0.05 -0.01 -0.04 1.49 1.70 3kkpA1 ILE 150 HG13 0.17 -0.03 -0.18 -0.04 1.21 1.12 3kkpA1 ILE 150 HG23 0.16 0.05 -0.17 -0.04 0.93 0.94 3kkpA1 ILE 150 HD13 0.18 -0.04 -0.17 -0.04 0.88 0.81 3kkpA1 PRO 151 HA 0.08 0.06 0.53 -0.51 4.44 4.61 3kkpA1 PRO 151 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.19 3kkpA1 PRO 151 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 3kkpA1 PRO 151 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 3kkpA1 PRO 151 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 3kkpA1 PRO 151 HD2 0.05 0.36 0.41 -0.04 3.68 4.45 3kkpA1 PRO 151 HD3 0.05 0.20 0.26 -0.04 3.65 4.11 3kkpA1 TYR 152 H 0.15 0.20 0.22 -0.55 8.29 8.31 3kkpA1 TYR 152 HA 0.05 0.28 0.94 -0.75 4.56 5.07 3kkpA1 TYR 152 HB2 0.07 0.06 -0.04 -0.04 3.06 3.11 3kkpA1 TYR 152 HB3 0.03 -0.03 0.10 -0.04 2.98 3.04 3kkpA1 TYR 152 HD2 0.08 0.04 -0.15 -0.04 7.15 7.08 3kkpA1 TYR 152 HE2 0.12 -0.05 -0.10 -0.04 6.85 6.79 3kkpA1 ILE 153 H -0.49 0.63 0.32 -0.55 8.25 8.16 3kkpA1 ILE 153 HA -0.31 0.09 0.69 -0.75 4.18 3.90 3kkpA1 ILE 153 HB -0.14 0.08 -0.23 -0.04 1.89 1.55 3kkpA1 ILE 153 HG12 -0.17 0.09 -0.11 -0.04 1.49 1.25 3kkpA1 ILE 153 HG13 -0.13 -0.02 0.12 -0.04 1.21 1.13 3kkpA1 ILE 153 HG23 -0.20 0.00 -0.17 -0.04 0.93 0.51 3kkpA1 ILE 153 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 3kkpA1 GLU 154 H -0.25 0.18 0.15 -0.55 8.60 8.14 3kkpA1 GLU 154 HA -0.30 0.22 1.03 -0.75 4.29 4.48 3kkpA1 GLU 154 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.04 3kkpA1 GLU 154 HB3 -0.11 0.01 0.07 -0.04 1.99 1.92 3kkpA1 GLU 154 HG2 -0.24 0.02 -0.07 -0.04 2.34 2.00 3kkpA1 GLU 154 HG3 -0.07 0.00 -0.04 -0.04 2.34 2.19 3kkpA1 THR 155 H -0.17 0.67 0.33 -0.55 8.28 8.56 3kkpA1 THR 155 HA -0.10 0.34 0.92 -0.75 4.39 4.79 3kkpA1 THR 155 HB -0.08 0.00 -0.05 -0.04 4.32 4.15 3kkpA1 THR 155 HG23 -0.16 0.02 -0.37 -0.04 1.22 0.67 3kkpA1 SER 156 H -0.06 0.55 0.32 -0.55 8.46 8.73 3kkpA1 SER 156 HA -0.04 -0.15 0.56 -0.75 4.49 4.11 3kkpA1 SER 156 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.86 3kkpA1 SER 156 HB3 -0.06 0.15 0.15 -0.04 3.93 4.13 3kkpA1 ALA 157 H 0.04 0.07 0.11 -0.55 8.40 8.06 3kkpA1 ALA 157 HA 0.06 0.21 0.69 -0.75 4.34 4.54 3kkpA1 ALA 157 HB3 0.19 0.03 -0.09 -0.04 1.41 1.50 3kkpA1 LYS 158 H -0.11 -0.10 -0.11 -0.55 8.42 7.54 3kkpA1 LYS 158 HA -1.35 0.00 0.44 -0.75 4.32 2.65 3kkpA1 LYS 158 HB2 -0.46 -0.11 0.05 -0.04 1.87 1.32 3kkpA1 LYS 158 HB3 -0.25 0.00 -0.06 -0.04 1.79 1.44 3kkpA1 LYS 158 HG2 -0.33 0.32 -0.12 -0.04 1.46 1.29 3kkpA1 LYS 158 HG3 -0.82 -0.07 0.04 -0.04 1.46 0.57 3kkpA1 LYS 158 HD2 -0.17 -0.08 -0.02 -0.04 1.69 1.38 3kkpA1 LYS 158 HD3 -0.15 -0.02 -0.07 -0.04 1.68 1.40 3kkpA1 LYS 158 HE2 -0.11 0.12 -0.02 -0.04 2.99 2.94 3kkpA1 LYS 158 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.80 3kkpA1 ASP 159 H -0.38 0.04 0.09 -0.55 8.40 7.60 3kkpA1 ASP 159 HA -0.08 0.05 0.42 -0.75 4.63 4.26 3kkpA1 ASP 159 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 3kkpA1 ASP 159 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 3kkpA1 PRO 160 HA -0.04 0.04 0.41 -0.51 4.44 4.34 3kkpA1 PRO 160 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 3kkpA1 PRO 160 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 3kkpA1 PRO 160 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 3kkpA1 PRO 160 HG3 -0.03 0.02 0.08 -0.04 2.03 2.05 3kkpA1 PRO 160 HD2 -0.06 0.06 0.31 -0.04 3.68 3.95 3kkpA1 PRO 160 HD3 -0.05 0.08 0.12 -0.04 3.65 3.75 3kkpA1 PRO 161 HA -0.04 0.23 0.26 -0.51 4.44 4.39 3kkpA1 PRO 161 HB2 -0.00 -0.15 -0.05 -0.04 2.28 2.04 3kkpA1 PRO 161 HB3 0.01 0.06 -0.00 -0.04 2.02 2.04 3kkpA1 PRO 161 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.00 3kkpA1 PRO 161 HG3 0.01 0.08 -0.01 -0.04 2.03 2.07 3kkpA1 PRO 161 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 3kkpA1 PRO 161 HD3 -0.02 0.08 0.09 -0.04 3.65 3.76 3kkpA1 LEU 162 H -0.04 0.52 0.38 -0.55 8.37 8.68 3kkpA1 LEU 162 HA -0.04 0.20 0.98 -0.75 4.35 4.73 3kkpA1 LEU 162 HB2 -0.05 0.16 -0.02 -0.04 1.64 1.69 3kkpA1 LEU 162 HB3 -0.06 -0.23 0.14 -0.04 1.64 1.45 3kkpA1 LEU 162 HG -0.07 0.09 -0.26 -0.04 1.64 1.36 3kkpA1 LEU 162 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 3kkpA1 LEU 162 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.58 3kkpA1 ASN 163 H -0.05 0.23 0.12 -0.55 8.53 8.29 3kkpA1 ASN 163 HA -0.07 -0.00 0.31 -0.75 4.76 4.24 3kkpA1 ASN 163 HB2 -0.10 0.27 -0.15 -0.04 2.88 2.86 3kkpA1 ASN 163 HB3 -0.11 -0.05 0.14 -0.04 2.79 2.72 3kkpA1 ASN 163 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.92 3kkpA1 ASN 163 HD22 -0.10 0.55 0.12 -0.04 7.74 8.28 3kkpA1 VAL 164 H -0.03 0.11 -0.41 -0.55 8.24 7.36 3kkpA1 VAL 164 HA -0.04 0.11 0.35 -0.75 4.13 3.80 3kkpA1 VAL 164 HB 0.05 -0.01 -0.01 -0.04 2.12 2.12 3kkpA1 VAL 164 HG13 0.18 0.01 -0.15 -0.04 0.97 0.97 3kkpA1 VAL 164 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 3kkpA1 ASP 165 H -0.02 0.11 -0.06 -0.55 8.40 7.89 3kkpA1 ASP 165 HA -0.03 0.15 0.41 -0.75 4.63 4.40 3kkpA1 ASP 165 HB2 -0.15 -0.04 0.03 -0.04 2.71 2.50 3kkpA1 ASP 165 HB3 -0.34 0.08 0.01 -0.04 2.70 2.40 3kkpA1 LYS 166 H -0.13 -0.01 -0.39 -0.55 8.42 7.33 3kkpA1 LYS 166 HA -0.13 0.07 0.24 -0.75 4.32 3.75 3kkpA1 LYS 166 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.76 3kkpA1 LYS 166 HB3 -0.10 0.04 0.00 -0.04 1.79 1.70 3kkpA1 LYS 166 HG2 -0.08 0.04 -0.20 -0.04 1.46 1.19 3kkpA1 LYS 166 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 3kkpA1 LYS 166 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 3kkpA1 LYS 166 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 3kkpA1 LYS 166 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3kkpA1 LYS 166 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3kkpA1 THR 167 H -0.17 0.43 -0.40 -0.55 8.28 7.59 3kkpA1 THR 167 HA -0.19 0.03 0.30 -0.75 4.39 3.78 3kkpA1 THR 167 HB -0.35 0.11 0.11 -0.04 4.32 4.15 3kkpA1 THR 167 HG23 -0.44 -0.02 -0.22 -0.04 1.22 0.51 3kkpA1 PHE 168 H -0.25 0.38 -0.14 -0.55 8.34 7.78 3kkpA1 PHE 168 HA -0.26 0.04 0.32 -0.75 4.62 3.96 3kkpA1 PHE 168 HB2 -1.22 0.07 0.07 -0.04 3.15 2.03 3kkpA1 PHE 168 HB3 -0.59 0.01 -0.08 -0.04 3.06 2.36 3kkpA1 PHE 168 HD2 -0.56 0.13 -0.06 -0.04 7.28 6.75 3kkpA1 PHE 168 HE2 -0.13 0.00 -0.18 -0.04 7.38 7.03 3kkpA1 PHE 168 HZ -0.08 -0.08 -0.24 -0.04 7.32 6.88 3kkpA1 HIS 169 H -0.03 0.58 -0.18 -0.55 8.41 8.24 3kkpA1 HIS 169 HA -0.05 0.05 0.34 -0.75 4.63 4.21 3kkpA1 HIS 169 HB2 -0.05 0.01 0.05 -0.04 3.26 3.23 3kkpA1 HIS 169 HB3 -0.05 -0.04 -0.04 -0.04 3.20 3.01 3kkpA1 HIS 169 HD2 0.10 -0.07 -0.19 -0.04 6.97 6.77 3kkpA1 HIS 169 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 3kkpA1 ASP 170 H -0.03 0.75 -0.14 -0.55 8.40 8.43 3kkpA1 ASP 170 HA -0.04 -0.01 0.42 -0.75 4.63 4.25 3kkpA1 ASP 170 HB2 -0.09 0.12 0.10 -0.04 2.71 2.80 3kkpA1 ASP 170 HB3 -0.06 -0.03 -0.05 -0.04 2.70 2.52 3kkpA1 LEU 171 H -0.10 0.44 -0.34 -0.55 8.37 7.82 3kkpA1 LEU 171 HA -0.08 0.03 0.37 -0.75 4.35 3.92 3kkpA1 LEU 171 HB2 -0.14 -0.00 -0.04 -0.04 1.64 1.42 3kkpA1 LEU 171 HB3 -0.10 0.12 0.01 -0.04 1.64 1.63 3kkpA1 LEU 171 HG -0.07 0.03 -0.33 -0.04 1.64 1.23 3kkpA1 LEU 171 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 3kkpA1 LEU 171 HD23 -0.07 -0.02 -0.44 -0.04 0.89 0.31 3kkpA1 VAL 172 H -0.10 0.41 -0.22 -0.55 8.24 7.77 3kkpA1 VAL 172 HA -0.40 0.03 0.37 -0.75 4.13 3.38 3kkpA1 VAL 172 HB -0.18 0.13 0.11 -0.04 2.12 2.13 3kkpA1 VAL 172 HG13 -0.59 -0.00 -0.16 -0.04 0.97 0.17 3kkpA1 VAL 172 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.70 3kkpA1 ARG 173 H -0.11 0.45 -0.21 -0.55 8.46 8.03 3kkpA1 ARG 173 HA -0.10 0.02 0.39 -0.75 4.34 3.89 3kkpA1 ARG 173 HB2 -0.06 0.12 0.15 -0.04 1.90 2.07 3kkpA1 ARG 173 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 3kkpA1 ARG 173 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 3kkpA1 ARG 173 HG3 -0.07 0.19 -0.02 -0.04 1.67 1.74 3kkpA1 ARG 173 HD2 -0.03 -0.04 -0.10 -0.04 3.22 3.01 3kkpA1 ARG 173 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 3kkpA1 VAL 174 H -0.08 0.54 -0.16 -0.55 8.24 7.99 3kkpA1 VAL 174 HA -0.05 0.01 0.39 -0.75 4.13 3.72 3kkpA1 VAL 174 HB -0.07 0.10 0.14 -0.04 2.12 2.25 3kkpA1 VAL 174 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.83 3kkpA1 VAL 174 HG23 -0.03 0.05 0.03 -0.04 0.95 0.96 3kkpA1 ILE 175 H -0.14 0.51 -0.14 -0.55 8.25 7.93 3kkpA1 ILE 175 HA -0.12 0.03 0.44 -0.75 4.18 3.77 3kkpA1 ILE 175 HB -0.26 0.06 0.14 -0.04 1.89 1.79 3kkpA1 ILE 175 HG12 -0.12 0.24 0.05 -0.04 1.49 1.62 3kkpA1 ILE 175 HG13 -0.12 0.07 0.04 -0.04 1.21 1.15 3kkpA1 ILE 175 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 3kkpA1 ILE 175 HD13 -0.06 -0.08 -0.26 -0.04 0.88 0.44 3kkpA1 ARG 176 H -0.13 0.50 -0.20 -0.55 8.46 8.07 3kkpA1 ARG 176 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3kkpA1 ARG 176 HB2 -0.07 0.09 0.14 -0.04 1.90 2.01 3kkpA1 ARG 176 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.69 3kkpA1 ARG 176 HG2 0.07 -0.05 0.01 -0.04 1.67 1.66 3kkpA1 ARG 176 HG3 -0.20 0.07 0.01 -0.04 1.67 1.51 3kkpA1 ARG 176 HD2 -0.12 -0.04 -0.16 -0.04 3.22 2.86 3kkpA1 ARG 176 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3kkpA1 GLN 177 H -0.05 0.35 -0.38 -0.55 8.47 7.84 3kkpA1 GLN 177 HA -0.02 0.13 0.67 -0.75 4.36 4.39 3kkpA1 GLN 177 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 3kkpA1 GLN 177 HB3 -0.02 -0.10 0.14 -0.04 2.02 2.00 3kkpA1 GLN 177 HG2 -0.02 -0.08 -0.01 -0.04 2.40 2.25 3kkpA1 GLN 177 HG3 -0.02 -0.00 -0.25 -0.04 2.39 2.07 3kkpA1 GLN 177 HE21 -0.03 -0.11 -0.07 -0.04 6.97 6.73 3kkpA1 GLN 177 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3kkpA1 GLN 178 H -0.04 0.31 -0.36 -0.55 8.47 7.83 3kkpA1 GLN 178 HA -0.03 0.05 0.20 -0.75 4.36 3.82 3kkpA1 GLN 178 HB2 -0.07 -0.08 0.07 -0.04 2.15 2.03 3kkpA1 GLN 178 HB3 -0.09 0.13 0.11 -0.04 2.02 2.13 3kkpA1 GLN 178 HG2 -0.05 0.23 0.10 -0.04 2.40 2.64 3kkpA1 GLN 178 HG3 -0.04 -0.10 0.06 -0.04 2.39 2.27 3kkpA1 GLN 178 HE21 -0.33 0.02 0.10 -0.04 6.97 6.72 3kkpA1 GLN 178 HE22 -0.13 -0.06 0.05 -0.04 7.69 7.51