============================================================================= 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 6 0.840 7.857 26.389 -8.186 -99.200 -91.000 PHE 25 1.000 4.240 23.755 3.269 -99.200 -91.000 PHE 26 1.000 -0.394 22.625 1.712 -99.200 -91.000 PHE 30 1.000 1.810 14.587 15.525 -99.200 -91.000 TYR 34 0.840 -5.442 12.454 6.756 -99.200 -91.000 TYR 42 0.840 -3.400 18.800 2.001 -99.200 -91.000 HIS 45 0.900 -2.120 31.900 -5.604 -99.200 -91.000 TRP 52 1.040 3.961 36.491 -3.450 -99.200 -91.000 TRP6 52 1.020 2.512 35.583 -1.830 -99.200 -91.000 PHE 66 1.000 -7.614 -0.776 -5.047 -99.200 -91.000 TYR 73 0.840 -1.386 15.837 -7.903 -99.200 -91.000 PHE 80 1.000 8.003 12.796 -7.986 -99.200 -91.000 TYR 84 0.840 14.847 7.644 5.956 -99.200 -91.000 PHE 92 1.000 18.215 4.038 5.019 -99.200 -91.000 HIS 94 0.900 10.428 -1.326 1.620 -99.200 -91.000 PHE 98 1.000 8.167 4.820 -2.121 -99.200 -91.000 HIS 99 0.900 17.128 7.468 -6.975 -99.200 -91.000 PHE 111 1.000 11.372 15.453 -12.013 -99.200 -91.000 HIS 124 0.900 13.857 2.022 23.282 -99.200 -91.000 TYR 140 0.840 19.206 7.014 -3.807 -99.200 -91.000 TYR 144 0.840 19.511 12.885 6.122 -99.200 -91.000 PHE 160 1.000 5.711 19.918 2.223 -99.200 -91.000 HIS 161 0.900 8.976 27.377 2.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkqA1 GLU 9 HA 0.02 -0.06 0.18 -0.75 4.29 3.67 3kkqA1 GLU 9 HB2 0.03 0.02 -0.07 -0.04 2.09 2.04 3kkqA1 GLU 9 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3kkqA1 GLU 9 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 3kkqA1 GLU 9 HG3 0.01 -0.03 -0.21 -0.04 2.34 2.06 3kkqA1 ASN 10 H 0.02 0.15 0.03 -0.55 8.53 8.18 3kkqA1 ASN 10 HA 0.00 0.15 0.89 -0.75 4.76 5.06 3kkqA1 ASN 10 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 3kkqA1 ASN 10 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 3kkqA1 ASN 10 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3kkqA1 ASN 10 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 3kkqA1 LEU 11 H 0.01 0.18 -0.01 -0.55 8.37 8.00 3kkqA1 LEU 11 HA 0.03 0.21 0.57 -0.75 4.35 4.41 3kkqA1 LEU 11 HB2 0.04 -0.01 -0.00 -0.04 1.64 1.63 3kkqA1 LEU 11 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 3kkqA1 LEU 11 HG 0.09 0.06 -0.27 -0.04 1.64 1.49 3kkqA1 LEU 11 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 3kkqA1 LEU 11 HD23 0.17 -0.03 -0.14 -0.04 0.89 0.84 3kkqA1 PRO 12 HA -0.13 0.06 0.51 -0.51 4.44 4.37 3kkqA1 PRO 12 HB2 -0.52 0.07 -0.06 -0.04 2.28 1.73 3kkqA1 PRO 12 HB3 -0.14 0.04 0.08 -0.04 2.02 1.96 3kkqA1 PRO 12 HG2 -0.37 -0.05 0.08 -0.04 2.03 1.64 3kkqA1 PRO 12 HG3 -0.06 0.06 0.08 -0.04 2.03 2.07 3kkqA1 PRO 12 HD2 -0.01 0.21 0.34 -0.04 3.68 4.17 3kkqA1 PRO 12 HD3 -0.01 0.30 0.35 -0.04 3.65 4.25 3kkqA1 THR 13 H -0.17 0.18 0.21 -0.55 8.28 7.94 3kkqA1 THR 13 HA -0.17 0.24 0.99 -0.75 4.39 4.69 3kkqA1 THR 13 HB -0.07 -0.00 0.12 -0.04 4.32 4.33 3kkqA1 THR 13 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 3kkqA1 TYR 14 H -0.02 0.71 0.29 -0.55 8.29 8.72 3kkqA1 TYR 14 HA 0.03 0.19 0.89 -0.75 4.56 4.92 3kkqA1 TYR 14 HB2 0.06 -0.07 0.13 -0.04 3.06 3.14 3kkqA1 TYR 14 HB3 0.04 0.01 -0.04 -0.04 2.98 2.94 3kkqA1 TYR 14 HD2 0.03 0.00 -0.05 -0.04 7.15 7.09 3kkqA1 TYR 14 HE2 0.01 0.04 -0.10 -0.04 6.85 6.76 3kkqA1 LYS 15 H 0.13 0.26 0.12 -0.55 8.42 8.37 3kkqA1 LYS 15 HA 0.16 0.26 0.92 -0.75 4.32 4.90 3kkqA1 LYS 15 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 3kkqA1 LYS 15 HB3 0.05 -0.00 0.26 -0.04 1.79 2.06 3kkqA1 LYS 15 HG2 0.17 -0.02 -0.15 -0.04 1.46 1.42 3kkqA1 LYS 15 HG3 0.16 0.02 0.01 -0.04 1.46 1.62 3kkqA1 LYS 15 HD2 -0.09 0.15 -0.34 -0.04 1.69 1.37 3kkqA1 LYS 15 HD3 -0.50 -0.09 -0.14 -0.04 1.68 0.91 3kkqA1 LYS 15 HE2 -0.27 -0.07 -0.09 -0.04 2.99 2.51 3kkqA1 LYS 15 HE3 -0.09 0.03 -0.07 -0.04 2.99 2.81 3kkqA1 LEU 16 H 0.18 0.63 0.38 -0.55 8.37 9.01 3kkqA1 LEU 16 HA -0.04 0.36 0.92 -0.75 4.35 4.84 3kkqA1 LEU 16 HB2 0.19 -0.11 -0.01 -0.04 1.64 1.67 3kkqA1 LEU 16 HB3 0.05 -0.01 -0.11 -0.04 1.64 1.53 3kkqA1 LEU 16 HG 0.18 0.10 -0.25 -0.04 1.64 1.63 3kkqA1 LEU 16 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.92 3kkqA1 LEU 16 HD23 0.05 0.02 -0.41 -0.04 0.89 0.51 3kkqA1 VAL 17 H -0.22 0.60 0.41 -0.55 8.24 8.49 3kkqA1 VAL 17 HA -0.01 0.11 1.11 -0.75 4.13 4.58 3kkqA1 VAL 17 HB -0.33 0.04 0.09 -0.04 2.12 1.88 3kkqA1 VAL 17 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 3kkqA1 VAL 17 HG23 -0.07 0.04 -0.24 -0.04 0.95 0.65 3kkqA1 VAL 18 H 0.03 0.68 0.37 -0.55 8.24 8.77 3kkqA1 VAL 18 HA -0.01 0.15 0.92 -0.75 4.13 4.44 3kkqA1 VAL 18 HB 0.04 -0.08 0.31 -0.04 2.12 2.35 3kkqA1 VAL 18 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 3kkqA1 VAL 18 HG23 0.10 0.01 -0.10 -0.04 0.95 0.92 3kkqA1 VAL 19 H -0.03 0.80 0.46 -0.55 8.24 8.92 3kkqA1 VAL 19 HA -0.07 0.14 0.95 -0.75 4.13 4.40 3kkqA1 VAL 19 HB -0.16 -0.08 0.10 -0.04 2.12 1.93 3kkqA1 VAL 19 HG13 0.20 0.02 -0.25 -0.04 0.97 0.90 3kkqA1 VAL 19 HG23 -0.11 0.04 -0.06 -0.04 0.95 0.79 3kkqA1 GLY 20 H -0.53 0.21 0.18 -0.55 8.43 7.73 3kkqA1 GLY 20 HA2 -1.06 0.02 0.39 -0.51 4.01 2.86 3kkqA1 GLY 20 HA3 -0.27 0.26 0.77 -0.51 4.01 4.26 3kkqA1 ASP 21 H 0.15 0.17 0.18 -0.55 8.40 8.35 3kkqA1 ASP 21 HA 0.27 0.06 0.45 -0.75 4.63 4.65 3kkqA1 ASP 21 HB2 0.21 -0.06 0.14 -0.04 2.71 2.96 3kkqA1 ASP 21 HB3 0.19 0.11 0.05 -0.04 2.70 3.01 3kkqA1 GLY 22 H 0.13 0.11 0.18 -0.55 8.43 8.30 3kkqA1 GLY 22 HA2 0.09 0.05 0.57 -0.51 4.01 4.21 3kkqA1 GLY 22 HA3 0.09 0.07 0.38 -0.51 4.01 4.03 3kkqA1 GLY 23 H 0.08 0.13 0.21 -0.55 8.43 8.30 3kkqA1 GLY 23 HA2 0.07 0.03 0.33 -0.51 4.01 3.93 3kkqA1 GLY 23 HA3 0.07 0.17 0.35 -0.51 4.01 4.09 3kkqA1 VAL 24 H 0.07 0.33 -0.26 -0.55 8.24 7.82 3kkqA1 VAL 24 HA 0.06 0.11 0.36 -0.75 4.13 3.90 3kkqA1 VAL 24 HB 0.04 -0.06 -0.39 -0.04 2.12 1.67 3kkqA1 VAL 24 HG13 0.11 0.04 -0.10 -0.04 0.97 0.98 3kkqA1 VAL 24 HG23 0.02 0.10 -0.24 -0.04 0.95 0.78 3kkqA1 GLY 25 H 0.05 -0.05 -0.15 -0.55 8.43 7.74 3kkqA1 GLY 25 HA2 0.07 0.01 0.18 -0.51 4.01 3.76 3kkqA1 GLY 25 HA3 0.04 0.23 0.79 -0.51 4.01 4.56 3kkqA1 LYS 26 H 0.03 0.07 0.01 -0.55 8.42 7.98 3kkqA1 LYS 26 HA 0.01 0.12 0.32 -0.75 4.32 4.02 3kkqA1 LYS 26 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 3kkqA1 LYS 26 HB3 0.02 0.10 -0.05 -0.04 1.79 1.82 3kkqA1 LYS 26 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 3kkqA1 LYS 26 HG3 0.00 -0.15 -0.10 -0.04 1.46 1.17 3kkqA1 LYS 26 HD2 -0.02 0.14 -0.35 -0.04 1.69 1.42 3kkqA1 LYS 26 HD3 -0.08 -0.03 -0.57 -0.04 1.68 0.96 3kkqA1 LYS 26 HE2 0.04 0.16 0.00 -0.04 2.99 3.15 3kkqA1 LYS 26 HE3 0.03 0.03 -0.07 -0.04 2.99 2.93 3kkqA1 SER 27 H 0.04 0.07 -0.11 -0.55 8.46 7.92 3kkqA1 SER 27 HA -0.07 0.15 0.42 -0.75 4.49 4.24 3kkqA1 SER 27 HB2 0.03 -0.06 0.02 -0.04 3.95 3.90 3kkqA1 SER 27 HB3 -0.43 0.03 -0.04 -0.04 3.93 3.44 3kkqA1 ALA 28 H 0.03 0.01 -0.25 -0.55 8.40 7.65 3kkqA1 ALA 28 HA 0.02 0.07 0.43 -0.75 4.34 4.10 3kkqA1 ALA 28 HB3 0.19 0.03 0.05 -0.04 1.41 1.65 3kkqA1 LEU 29 H 0.06 0.60 -0.22 -0.55 8.37 8.27 3kkqA1 LEU 29 HA 0.09 0.00 0.43 -0.75 4.35 4.12 3kkqA1 LEU 29 HB2 0.06 0.13 0.08 -0.04 1.64 1.87 3kkqA1 LEU 29 HB3 0.11 0.00 -0.08 -0.04 1.64 1.64 3kkqA1 LEU 29 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 3kkqA1 LEU 29 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.63 3kkqA1 LEU 29 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 3kkqA1 THR 30 H 0.05 0.49 -0.16 -0.55 8.28 8.11 3kkqA1 THR 30 HA 0.07 0.04 0.36 -0.75 4.39 4.11 3kkqA1 THR 30 HB -0.10 0.03 0.13 -0.04 4.32 4.34 3kkqA1 THR 30 HG23 -0.35 -0.01 -0.13 -0.04 1.22 0.69 3kkqA1 ILE 31 H -0.07 0.67 -0.06 -0.55 8.25 8.24 3kkqA1 ILE 31 HA -0.07 0.03 0.46 -0.75 4.18 3.85 3kkqA1 ILE 31 HB -0.06 0.03 0.12 -0.04 1.89 1.94 3kkqA1 ILE 31 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.37 3kkqA1 ILE 31 HG13 -0.20 0.02 0.03 -0.04 1.21 1.03 3kkqA1 ILE 31 HG23 0.00 0.01 -0.12 -0.04 0.93 0.79 3kkqA1 ILE 31 HD13 -0.54 -0.03 -0.11 -0.04 0.88 0.16 3kkqA1 GLN 32 H 0.04 0.53 -0.13 -0.55 8.47 8.36 3kkqA1 GLN 32 HA 0.04 -0.01 0.50 -0.75 4.36 4.14 3kkqA1 GLN 32 HB2 0.11 0.12 0.18 -0.04 2.15 2.51 3kkqA1 GLN 32 HB3 0.08 0.05 0.15 -0.04 2.02 2.26 3kkqA1 GLN 32 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.34 3kkqA1 GLN 32 HG3 0.03 -0.06 -0.15 -0.04 2.39 2.17 3kkqA1 GLN 32 HE21 0.09 -0.15 -0.31 -0.04 6.97 6.56 3kkqA1 GLN 32 HE22 0.08 0.46 -0.05 -0.04 7.69 8.14 3kkqA1 PHE 33 H 0.06 0.48 -0.27 -0.55 8.34 8.07 3kkqA1 PHE 33 HA -0.25 -0.05 0.30 -0.75 4.62 3.86 3kkqA1 PHE 33 HB2 -0.43 -0.02 0.02 -0.04 3.15 2.68 3kkqA1 PHE 33 HB3 -0.72 0.13 0.12 -0.04 3.06 2.55 3kkqA1 PHE 33 HD2 -1.08 -0.05 -0.12 -0.04 7.28 5.98 3kkqA1 PHE 33 HE2 -0.60 -0.01 -0.07 -0.04 7.38 6.65 3kkqA1 PHE 33 HZ -0.17 0.02 -0.12 -0.04 7.32 7.01 3kkqA1 PHE 34 H -0.04 0.46 -0.07 -0.55 8.34 8.14 3kkqA1 PHE 34 HA -0.39 0.12 0.55 -0.75 4.62 4.14 3kkqA1 PHE 34 HB2 -0.28 0.03 0.09 -0.04 3.15 2.95 3kkqA1 PHE 34 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.94 3kkqA1 PHE 34 HD2 -0.29 0.13 -0.02 -0.04 7.28 7.06 3kkqA1 PHE 34 HE2 -0.05 -0.02 -0.16 -0.04 7.38 7.11 3kkqA1 PHE 34 HZ 0.14 0.02 -0.19 -0.04 7.32 7.24 3kkqA1 GLN 35 H 0.01 0.62 -0.00 -0.55 8.47 8.54 3kkqA1 GLN 35 HA 0.02 0.22 0.89 -0.75 4.36 4.74 3kkqA1 GLN 35 HB2 0.04 0.08 0.06 -0.04 2.15 2.29 3kkqA1 GLN 35 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 3kkqA1 GLN 35 HG2 0.13 -0.06 -0.23 -0.04 2.40 2.20 3kkqA1 GLN 35 HG3 0.09 -0.07 -0.05 -0.04 2.39 2.32 3kkqA1 GLN 35 HE21 0.04 -0.00 0.01 -0.04 6.97 6.97 3kkqA1 GLN 35 HE22 0.04 -0.04 -0.00 -0.04 7.69 7.65 3kkqA1 LYS 36 H -0.04 0.36 -0.04 -0.55 8.42 8.15 3kkqA1 LYS 36 HA -0.01 0.11 0.39 -0.75 4.32 4.05 3kkqA1 LYS 36 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.89 3kkqA1 LYS 36 HB3 -0.01 -0.09 0.19 -0.04 1.79 1.83 3kkqA1 LYS 36 HG2 -0.08 0.03 0.00 -0.04 1.46 1.38 3kkqA1 LYS 36 HG3 -0.08 0.04 -0.31 -0.04 1.46 1.07 3kkqA1 LYS 36 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 3kkqA1 LYS 36 HD3 -0.04 -0.07 -0.00 -0.04 1.68 1.53 3kkqA1 LYS 36 HE2 -0.10 0.08 -0.06 -0.04 2.99 2.87 3kkqA1 LYS 36 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 3kkqA1 ILE 37 H 0.03 0.19 -0.23 -0.55 8.25 7.69 3kkqA1 ILE 37 HA 0.06 0.14 0.68 -0.75 4.18 4.31 3kkqA1 ILE 37 HB 0.05 -0.03 -0.07 -0.04 1.89 1.80 3kkqA1 ILE 37 HG12 0.03 0.07 -0.25 -0.04 1.49 1.30 3kkqA1 ILE 37 HG13 0.03 -0.12 -0.31 -0.04 1.21 0.78 3kkqA1 ILE 37 HG23 0.03 0.06 -0.15 -0.04 0.93 0.84 3kkqA1 ILE 37 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 3kkqA1 PHE 38 H 0.19 0.18 0.08 -0.55 8.34 8.24 3kkqA1 PHE 38 HA 0.01 0.16 0.82 -0.75 4.62 4.84 3kkqA1 PHE 38 HB2 0.01 0.16 0.09 -0.04 3.15 3.36 3kkqA1 PHE 38 HB3 0.01 -0.02 0.17 -0.04 3.06 3.18 3kkqA1 PHE 38 HD2 0.01 0.07 -0.10 -0.04 7.28 7.22 3kkqA1 PHE 38 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 3kkqA1 PHE 38 HZ 0.02 0.02 -0.09 -0.04 7.32 7.22 3kkqA1 VAL 39 H -0.16 0.23 0.06 -0.55 8.24 7.83 3kkqA1 VAL 39 HA -0.21 0.18 0.84 -0.75 4.13 4.19 3kkqA1 VAL 39 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 3kkqA1 VAL 39 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.81 3kkqA1 VAL 39 HG23 -0.00 0.05 -0.21 -0.04 0.95 0.74 3kkqA1 ASP 40 H -0.29 0.23 0.08 -0.55 8.40 7.87 3kkqA1 ASP 40 HA -0.41 0.17 0.66 -0.75 4.63 4.29 3kkqA1 ASP 40 HB2 -0.10 0.03 0.09 -0.04 2.71 2.69 3kkqA1 ASP 40 HB3 -0.55 0.01 -0.08 -0.04 2.70 2.04 3kkqA1 ASP 41 H -0.06 0.04 -0.19 -0.55 8.40 7.64 3kkqA1 ASP 41 HA -0.00 0.26 0.81 -0.75 4.63 4.94 3kkqA1 ASP 41 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 3kkqA1 ASP 41 HB3 -0.02 0.05 -0.16 -0.04 2.70 2.53 3kkqA1 TYR 42 H 0.11 0.11 -0.23 -0.55 8.29 7.72 3kkqA1 TYR 42 HA -0.01 0.05 0.36 -0.75 4.56 4.21 3kkqA1 TYR 42 HB2 -0.02 -0.04 -0.05 -0.04 3.06 2.91 3kkqA1 TYR 42 HB3 0.00 -0.05 -0.04 -0.04 2.98 2.85 3kkqA1 TYR 42 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 3kkqA1 TYR 42 HE2 0.04 0.14 -0.07 -0.04 6.85 6.92 3kkqA1 ASP 43 H -0.46 0.11 0.17 -0.55 8.40 7.67 3kkqA1 ASP 43 HA -0.08 0.12 0.35 -0.75 4.63 4.27 3kkqA1 ASP 43 HB2 -0.22 0.08 0.17 -0.04 2.71 2.71 3kkqA1 ASP 43 HB3 -0.30 -0.04 0.16 -0.04 2.70 2.48 3kkqA1 PRO 44 HA 0.09 0.07 0.43 -0.51 4.44 4.52 3kkqA1 PRO 44 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 3kkqA1 PRO 44 HB3 0.06 -0.06 0.14 -0.04 2.02 2.12 3kkqA1 PRO 44 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 3kkqA1 PRO 44 HG3 0.04 0.06 0.08 -0.04 2.03 2.18 3kkqA1 PRO 44 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 3kkqA1 PRO 44 HD3 -0.00 0.18 0.12 -0.04 3.65 3.90 3kkqA1 THR 45 H 0.00 0.04 -0.46 -0.55 8.28 7.32 3kkqA1 THR 45 HA 0.06 0.12 0.69 -0.75 4.39 4.51 3kkqA1 THR 45 HB 0.05 0.01 0.08 -0.04 4.32 4.42 3kkqA1 THR 45 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 3kkqA1 ILE 46 H 0.01 0.32 -0.24 -0.55 8.25 7.79 3kkqA1 ILE 46 HA 0.03 0.10 0.62 -0.75 4.18 4.17 3kkqA1 ILE 46 HB -0.20 0.02 0.08 -0.04 1.89 1.75 3kkqA1 ILE 46 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.44 3kkqA1 ILE 46 HG13 -0.08 -0.15 -0.10 -0.04 1.21 0.84 3kkqA1 ILE 46 HG23 0.04 0.00 -0.22 -0.04 0.93 0.71 3kkqA1 ILE 46 HD13 -0.16 -0.01 0.00 -0.04 0.88 0.68 3kkqA1 GLU 47 H 0.06 0.17 0.19 -0.55 8.60 8.47 3kkqA1 GLU 47 HA 0.10 0.29 0.77 -0.75 4.29 4.70 3kkqA1 GLU 47 HB2 0.06 0.09 0.06 -0.04 2.09 2.26 3kkqA1 GLU 47 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 3kkqA1 GLU 47 HG2 -0.00 -0.04 -0.17 -0.04 2.34 2.08 3kkqA1 GLU 47 HG3 0.03 0.28 0.12 -0.04 2.34 2.73 3kkqA1 ASP 48 H 0.08 0.37 0.24 -0.55 8.40 8.55 3kkqA1 ASP 48 HA -0.06 0.15 0.86 -0.75 4.63 4.83 3kkqA1 ASP 48 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.60 3kkqA1 ASP 48 HB3 -0.35 0.11 0.04 -0.04 2.70 2.46 3kkqA1 SER 49 H -0.18 0.18 0.19 -0.55 8.46 8.11 3kkqA1 SER 49 HA -0.02 0.34 1.10 -0.75 4.49 5.16 3kkqA1 SER 49 HB2 0.02 0.08 0.01 -0.04 3.95 4.02 3kkqA1 SER 49 HB3 -0.13 -0.08 -0.02 -0.04 3.93 3.65 3kkqA1 TYR 50 H 0.06 0.56 0.35 -0.55 8.29 8.71 3kkqA1 TYR 50 HA -0.29 0.14 0.84 -0.75 4.56 4.50 3kkqA1 TYR 50 HB2 -0.95 -0.04 0.05 -0.04 3.06 2.09 3kkqA1 TYR 50 HB3 -1.75 0.05 -0.03 -0.04 2.98 1.21 3kkqA1 TYR 50 HD2 -0.39 0.07 -0.14 -0.04 7.15 6.65 3kkqA1 TYR 50 HE2 -0.10 -0.00 -0.14 -0.04 6.85 6.56 3kkqA1 LEU 51 H -0.05 0.25 0.18 -0.55 8.37 8.20 3kkqA1 LEU 51 HA 0.14 0.46 1.11 -0.75 4.35 5.31 3kkqA1 LEU 51 HB2 0.06 -0.06 -0.15 -0.04 1.64 1.45 3kkqA1 LEU 51 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 3kkqA1 LEU 51 HG 0.06 -0.03 -0.07 -0.04 1.64 1.56 3kkqA1 LEU 51 HD13 0.09 0.00 -0.23 -0.04 0.93 0.75 3kkqA1 LEU 51 HD23 0.08 0.05 -0.12 -0.04 0.89 0.86 3kkqA1 LYS 52 H 0.24 0.58 0.31 -0.55 8.42 8.99 3kkqA1 LYS 52 HA 0.22 0.06 0.56 -0.75 4.32 4.40 3kkqA1 LYS 52 HB2 0.21 0.05 0.16 -0.04 1.87 2.25 3kkqA1 LYS 52 HB3 0.33 0.00 -0.24 -0.04 1.79 1.84 3kkqA1 LYS 52 HG2 0.41 -0.08 -0.11 -0.04 1.46 1.64 3kkqA1 LYS 52 HG3 0.19 0.02 -0.45 -0.04 1.46 1.18 3kkqA1 LYS 52 HD2 0.08 0.08 -0.02 -0.04 1.69 1.78 3kkqA1 LYS 52 HD3 0.19 -0.00 -0.04 -0.04 1.68 1.79 3kkqA1 LYS 52 HE2 -0.76 -0.06 -0.11 -0.04 2.99 2.02 3kkqA1 LYS 52 HE3 -0.20 -0.05 -0.11 -0.04 2.99 2.59 3kkqA1 HIS 53 H 0.40 0.12 0.18 -0.55 8.41 8.56 3kkqA1 HIS 53 HA 0.22 0.27 0.97 -0.75 4.63 5.35 3kkqA1 HIS 53 HB2 0.15 -0.05 0.16 -0.04 3.26 3.48 3kkqA1 HIS 53 HB3 0.32 0.02 -0.03 -0.04 3.20 3.46 3kkqA1 HIS 53 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.84 3kkqA1 HIS 53 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 3kkqA1 THR 54 H 0.31 0.78 0.42 -0.55 8.28 9.24 3kkqA1 THR 54 HA 0.14 0.08 0.55 -0.75 4.39 4.41 3kkqA1 THR 54 HB 0.08 0.07 -0.28 -0.04 4.32 4.15 3kkqA1 THR 54 HG23 0.11 -0.00 -0.25 -0.04 1.22 1.04 3kkqA1 GLU 55 H -0.54 0.18 0.12 -0.55 8.60 7.81 3kkqA1 GLU 55 HA -0.74 0.29 0.72 -0.75 4.29 3.80 3kkqA1 GLU 55 HB2 -2.58 0.01 -0.09 -0.04 2.09 -0.60 3kkqA1 GLU 55 HB3 -0.77 -0.02 0.05 -0.04 1.99 1.22 3kkqA1 GLU 55 HG2 -0.49 -0.19 -0.30 -0.04 2.34 1.32 3kkqA1 GLU 55 HG3 -0.92 0.05 -0.46 -0.04 2.34 0.97 3kkqA1 ILE 56 H -0.26 0.83 0.19 -0.55 8.25 8.45 3kkqA1 ILE 56 HA -0.41 0.06 0.82 -0.75 4.18 3.91 3kkqA1 ILE 56 HB -0.12 0.12 0.05 -0.04 1.89 1.89 3kkqA1 ILE 56 HG12 -0.67 -0.02 -0.14 -0.04 1.49 0.63 3kkqA1 ILE 56 HG13 -0.19 -0.08 -0.66 -0.04 1.21 0.24 3kkqA1 ILE 56 HG23 -0.24 0.00 -0.11 -0.04 0.93 0.54 3kkqA1 ILE 56 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 3kkqA1 ASP 57 H -0.21 0.14 0.07 -0.55 8.40 7.86 3kkqA1 ASP 57 HA -0.10 0.01 0.29 -0.75 4.63 4.08 3kkqA1 ASP 57 HB2 -0.08 0.18 -0.02 -0.04 2.71 2.75 3kkqA1 ASP 57 HB3 -0.06 0.03 0.15 -0.04 2.70 2.79 3kkqA1 ASN 58 H -0.18 0.01 -0.37 -0.55 8.53 7.44 3kkqA1 ASN 58 HA -0.16 -0.04 0.14 -0.75 4.76 3.94 3kkqA1 ASN 58 HB2 -0.04 0.19 -0.34 -0.04 2.88 2.64 3kkqA1 ASN 58 HB3 -0.02 0.01 0.14 -0.04 2.79 2.87 3kkqA1 ASN 58 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 3kkqA1 ASN 58 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 3kkqA1 GLN 59 H -0.17 0.23 -0.51 -0.55 8.47 7.47 3kkqA1 GLN 59 HA 0.04 0.09 0.79 -0.75 4.36 4.53 3kkqA1 GLN 59 HB2 -0.01 0.11 0.06 -0.04 2.15 2.27 3kkqA1 GLN 59 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 3kkqA1 GLN 59 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.36 3kkqA1 GLN 59 HG3 -0.01 0.06 -0.50 -0.04 2.39 1.91 3kkqA1 GLN 59 HE21 -0.01 -0.08 -0.00 -0.04 6.97 6.83 3kkqA1 GLN 59 HE22 -0.03 0.39 0.06 -0.04 7.69 8.08 3kkqA1 TRP 60 H 0.30 0.14 0.10 -0.55 7.97 7.96 3kkqA1 TRP 60 HA 0.05 0.12 0.64 -0.75 4.62 4.67 3kkqA1 TRP 60 HB2 0.04 0.00 0.08 -0.04 3.23 3.31 3kkqA1 TRP 60 HB3 0.08 0.03 -0.05 -0.04 3.23 3.25 3kkqA1 TRP 60 HD1 0.02 0.05 -0.06 -0.04 7.22 7.19 3kkqA1 TRP 60 HE1 0.02 0.01 -0.09 -0.04 10.20 10.09 3kkqA1 TRP 60 HE3 0.12 0.09 -0.18 -0.04 7.59 7.58 3kkqA1 TRP 60 HZ2 0.01 0.00 -0.06 -0.04 7.44 7.35 3kkqA1 TRP 60 HZ3 0.08 0.10 -0.37 -0.04 7.13 6.91 3kkqA1 TRP 60 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 3kkqA1 ALA 61 H 0.27 0.57 0.44 -0.55 8.40 9.13 3kkqA1 ALA 61 HA 0.03 0.20 0.62 -0.75 4.34 4.44 3kkqA1 ALA 61 HB3 0.13 0.02 -0.05 -0.04 1.41 1.46 3kkqA1 ILE 62 H -0.12 0.75 0.33 -0.55 8.25 8.67 3kkqA1 ILE 62 HA -0.08 0.18 0.95 -0.75 4.18 4.48 3kkqA1 ILE 62 HB -0.13 -0.00 0.11 -0.04 1.89 1.83 3kkqA1 ILE 62 HG12 -1.06 -0.05 -0.10 -0.04 1.49 0.24 3kkqA1 ILE 62 HG13 -0.43 -0.00 -0.21 -0.04 1.21 0.52 3kkqA1 ILE 62 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.56 3kkqA1 ILE 62 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.60 3kkqA1 LEU 63 H 0.16 0.71 0.30 -0.55 8.37 8.98 3kkqA1 LEU 63 HA 0.21 0.29 1.03 -0.75 4.35 5.12 3kkqA1 LEU 63 HB2 0.33 -0.05 0.10 -0.04 1.64 1.98 3kkqA1 LEU 63 HB3 0.31 -0.01 -0.03 -0.04 1.64 1.86 3kkqA1 LEU 63 HG 0.22 0.03 -0.13 -0.04 1.64 1.72 3kkqA1 LEU 63 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.03 3kkqA1 LEU 63 HD23 0.28 0.02 -0.18 -0.04 0.89 0.97 3kkqA1 ASP 64 H 0.19 0.68 0.25 -0.55 8.40 8.98 3kkqA1 ASP 64 HA 0.18 0.25 1.00 -0.75 4.63 5.31 3kkqA1 ASP 64 HB2 0.10 -0.01 -0.10 -0.04 2.71 2.66 3kkqA1 ASP 64 HB3 0.14 -0.02 0.12 -0.04 2.70 2.90 3kkqA1 VAL 65 H 0.20 0.71 0.33 -0.55 8.24 8.94 3kkqA1 VAL 65 HA 0.20 0.38 1.01 -0.75 4.13 4.96 3kkqA1 VAL 65 HB 0.28 -0.05 0.08 -0.04 2.12 2.39 3kkqA1 VAL 65 HG13 0.28 -0.02 -0.25 -0.04 0.97 0.94 3kkqA1 VAL 65 HG23 0.39 0.00 -0.21 -0.04 0.95 1.10 3kkqA1 LEU 66 H -0.04 0.66 0.42 -0.55 8.37 8.87 3kkqA1 LEU 66 HA -0.19 0.19 1.09 -0.75 4.35 4.68 3kkqA1 LEU 66 HB2 -1.58 0.02 -0.01 -0.04 1.64 0.03 3kkqA1 LEU 66 HB3 -0.37 -0.01 0.16 -0.04 1.64 1.38 3kkqA1 LEU 66 HG -0.15 -0.02 -0.50 -0.04 1.64 0.93 3kkqA1 LEU 66 HD13 -0.29 0.03 -0.22 -0.04 0.93 0.41 3kkqA1 LEU 66 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.47 3kkqA1 ASP 67 H 0.06 0.70 0.26 -0.55 8.40 8.88 3kkqA1 ASP 67 HA 0.06 0.06 0.78 -0.75 4.63 4.78 3kkqA1 ASP 67 HB2 0.11 -0.02 0.04 -0.04 2.71 2.80 3kkqA1 ASP 67 HB3 0.17 0.03 0.26 -0.04 2.70 3.12 3kkqA1 THR 68 H 0.03 0.45 0.18 -0.55 8.28 8.39 3kkqA1 THR 68 HA 0.03 0.00 0.39 -0.75 4.39 4.06 3kkqA1 THR 68 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 3kkqA1 THR 68 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 3kkqA1 ALA 69 H 0.07 0.24 0.13 -0.55 8.40 8.29 3kkqA1 ALA 69 HA 0.08 0.02 0.55 -0.75 4.34 4.24 3kkqA1 ALA 69 HB3 0.10 0.03 -0.46 -0.04 1.41 1.04 3kkqA1 GLY 70 H 0.08 0.11 0.14 -0.55 8.43 8.22 3kkqA1 GLY 70 HA2 0.08 -0.02 0.35 -0.51 4.01 3.91 3kkqA1 GLY 70 HA3 0.10 0.12 0.40 -0.51 4.01 4.12 3kkqA1 GLN 71 H 0.12 0.13 0.17 -0.55 8.47 8.35 3kkqA1 GLN 71 HA -0.04 0.09 0.40 -0.75 4.36 4.06 3kkqA1 GLN 71 HB2 -0.30 0.01 0.12 -0.04 2.15 1.94 3kkqA1 GLN 71 HB3 -0.37 -0.04 0.06 -0.04 2.02 1.62 3kkqA1 GLN 71 HG2 -0.09 0.06 0.03 -0.04 2.40 2.36 3kkqA1 GLN 71 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.35 3kkqA1 GLN 71 HE21 0.19 0.03 0.02 -0.04 6.97 7.16 3kkqA1 GLN 71 HE22 0.14 0.03 0.01 -0.04 7.69 7.83 3kkqA1 GLU 72 H -0.06 0.19 0.19 -0.55 8.60 8.37 3kkqA1 GLU 72 HA 0.01 0.08 0.44 -0.75 4.29 4.07 3kkqA1 GLU 72 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 3kkqA1 GLU 72 HB3 -0.00 0.05 0.13 -0.04 1.99 2.12 3kkqA1 GLU 72 HG2 -0.08 -0.08 0.10 -0.04 2.34 2.24 3kkqA1 GLU 72 HG3 -0.08 0.05 -0.14 -0.04 2.34 2.14 3kkqA1 GLU 73 H -0.25 0.04 -0.21 -0.55 8.60 7.63 3kkqA1 GLU 73 HA -0.08 0.15 0.35 -0.75 4.29 3.95 3kkqA1 GLU 73 HB2 -0.17 0.07 0.11 -0.04 2.09 2.05 3kkqA1 GLU 73 HB3 -0.19 0.00 0.07 -0.04 1.99 1.83 3kkqA1 GLU 73 HG2 -1.47 0.03 -0.17 -0.04 2.34 0.69 3kkqA1 GLU 73 HG3 -0.51 0.05 -0.03 -0.04 2.34 1.81 3kkqA1 PHE 74 H -0.12 0.31 -0.54 -0.55 8.34 7.43 3kkqA1 PHE 74 HA 0.01 0.22 0.87 -0.75 4.62 4.97 3kkqA1 PHE 74 HB2 0.02 0.03 0.07 -0.04 3.15 3.22 3kkqA1 PHE 74 HB3 0.01 -0.00 0.17 -0.04 3.06 3.20 3kkqA1 PHE 74 HD2 0.01 0.08 -0.06 -0.04 7.28 7.27 3kkqA1 PHE 74 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3kkqA1 PHE 74 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 3kkqA1 SER 75 H 0.07 0.44 -0.16 -0.55 8.46 8.27 3kkqA1 SER 75 HA 0.09 0.12 0.78 -0.75 4.49 4.73 3kkqA1 SER 75 HB2 0.07 0.16 0.03 -0.04 3.95 4.16 3kkqA1 SER 75 HB3 0.06 0.14 0.22 -0.04 3.93 4.31 3kkqA1 ALA 76 H 0.07 0.20 0.20 -0.55 8.40 8.31 3kkqA1 ALA 76 HA 0.06 0.16 0.50 -0.75 4.34 4.31 3kkqA1 ALA 76 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3kkqA1 MET 77 H 0.08 0.03 -0.10 -0.55 8.47 7.93 3kkqA1 MET 77 HA 0.14 0.21 0.40 -0.75 4.52 4.52 3kkqA1 MET 77 HB2 0.07 -0.00 -0.05 -0.04 2.15 2.13 3kkqA1 MET 77 HB3 0.31 0.02 -0.05 -0.04 2.03 2.28 3kkqA1 MET 77 HG2 0.15 0.07 -0.10 -0.04 2.63 2.70 3kkqA1 MET 77 HG3 0.08 -0.06 -0.06 -0.04 2.56 2.48 3kkqA1 MET 77 HE3 -0.01 -0.02 -0.16 -0.04 2.10 1.87 3kkqA1 ARG 78 H 0.09 0.13 -0.22 -0.55 8.46 7.90 3kkqA1 ARG 78 HA 0.13 0.04 0.13 -0.75 4.34 3.88 3kkqA1 ARG 78 HB2 0.07 -0.03 0.08 -0.04 1.90 1.98 3kkqA1 ARG 78 HB3 0.06 0.11 0.08 -0.04 1.80 2.01 3kkqA1 ARG 78 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.65 3kkqA1 ARG 78 HG3 0.09 0.03 -0.14 -0.04 1.67 1.61 3kkqA1 ARG 78 HD2 0.10 0.03 -0.04 -0.04 3.22 3.27 3kkqA1 ARG 78 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.22 3kkqA1 GLU 79 H 0.07 0.19 -0.19 -0.55 8.60 8.13 3kkqA1 GLU 79 HA 0.06 0.07 0.29 -0.75 4.29 3.95 3kkqA1 GLU 79 HB2 0.04 0.02 0.07 -0.04 2.09 2.17 3kkqA1 GLU 79 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 3kkqA1 GLU 79 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3kkqA1 GLU 79 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 3kkqA1 GLN 80 H 0.08 0.15 -0.22 -0.55 8.47 7.93 3kkqA1 GLN 80 HA 0.00 0.10 0.38 -0.75 4.36 4.09 3kkqA1 GLN 80 HB2 -0.06 0.03 0.04 -0.04 2.15 2.12 3kkqA1 GLN 80 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3kkqA1 GLN 80 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 3kkqA1 GLN 80 HG3 0.07 0.15 0.09 -0.04 2.39 2.67 3kkqA1 GLN 80 HE21 -0.56 0.00 -0.11 -0.04 6.97 6.26 3kkqA1 GLN 80 HE22 -0.11 -0.04 -0.06 -0.04 7.69 7.44 3kkqA1 TYR 81 H 0.24 0.39 -0.15 -0.55 8.29 8.22 3kkqA1 TYR 81 HA 0.02 0.07 0.38 -0.75 4.56 4.27 3kkqA1 TYR 81 HB2 0.05 0.04 0.02 -0.04 3.06 3.12 3kkqA1 TYR 81 HB3 0.03 -0.01 -0.12 -0.04 2.98 2.84 3kkqA1 TYR 81 HD2 0.02 0.13 -0.08 -0.04 7.15 7.18 3kkqA1 TYR 81 HE2 0.03 0.02 -0.19 -0.04 6.85 6.67 3kkqA1 MET 82 H 0.18 0.58 -0.11 -0.55 8.47 8.57 3kkqA1 MET 82 HA 0.34 0.01 0.37 -0.75 4.52 4.49 3kkqA1 MET 82 HB2 0.10 0.07 0.10 -0.04 2.15 2.37 3kkqA1 MET 82 HB3 0.10 0.01 -0.04 -0.04 2.03 2.06 3kkqA1 MET 82 HG2 0.16 0.11 0.02 -0.04 2.63 2.88 3kkqA1 MET 82 HG3 0.10 -0.09 -0.06 -0.04 2.56 2.47 3kkqA1 MET 82 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 3kkqA1 ARG 83 H 0.07 0.37 -0.20 -0.55 8.46 8.14 3kkqA1 ARG 83 HA 0.01 0.11 0.34 -0.75 4.34 4.04 3kkqA1 ARG 83 HB2 0.01 -0.06 0.09 -0.04 1.90 1.91 3kkqA1 ARG 83 HB3 0.01 -0.00 0.15 -0.04 1.80 1.92 3kkqA1 ARG 83 HG2 0.00 0.01 -0.18 -0.04 1.67 1.46 3kkqA1 ARG 83 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 3kkqA1 ARG 83 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3kkqA1 ARG 83 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3kkqA1 THR 84 H 0.01 0.44 -0.09 -0.55 8.28 8.09 3kkqA1 THR 84 HA 0.02 0.22 0.75 -0.75 4.39 4.63 3kkqA1 THR 84 HB -0.02 -0.06 0.12 -0.04 4.32 4.33 3kkqA1 THR 84 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3kkqA1 GLY 85 H 0.05 0.31 -0.28 -0.55 8.43 7.96 3kkqA1 GLY 85 HA2 0.01 -0.15 0.44 -0.51 4.01 3.80 3kkqA1 GLY 85 HA3 -0.13 0.03 0.29 -0.51 4.01 3.69 3kkqA1 ASP 86 H 0.06 0.46 0.45 -0.55 8.40 8.82 3kkqA1 ASP 86 HA 0.28 0.21 0.83 -0.75 4.63 5.19 3kkqA1 ASP 86 HB2 0.13 -0.10 0.17 -0.04 2.71 2.87 3kkqA1 ASP 86 HB3 0.12 0.00 0.17 -0.04 2.70 2.95 3kkqA1 GLY 87 H -0.08 0.31 0.23 -0.55 8.43 8.34 3kkqA1 GLY 87 HA2 0.22 0.35 0.53 -0.51 4.01 4.59 3kkqA1 GLY 87 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.68 3kkqA1 PHE 88 H 0.28 0.55 0.28 -0.55 8.34 8.90 3kkqA1 PHE 88 HA 0.05 0.16 1.12 -0.75 4.62 5.20 3kkqA1 PHE 88 HB2 0.09 0.04 0.08 -0.04 3.15 3.32 3kkqA1 PHE 88 HB3 0.03 -0.04 -0.08 -0.04 3.06 2.94 3kkqA1 PHE 88 HD2 0.19 0.06 -0.12 -0.04 7.28 7.37 3kkqA1 PHE 88 HE2 -0.07 0.02 -0.13 -0.04 7.38 7.17 3kkqA1 PHE 88 HZ -0.05 0.28 0.03 -0.04 7.32 7.54 3kkqA1 LEU 89 H 0.02 0.48 0.30 -0.55 8.37 8.63 3kkqA1 LEU 89 HA -0.04 0.19 0.94 -0.75 4.35 4.69 3kkqA1 LEU 89 HB2 -0.14 -0.09 0.19 -0.04 1.64 1.55 3kkqA1 LEU 89 HB3 -0.19 -0.02 -0.04 -0.04 1.64 1.35 3kkqA1 LEU 89 HG -0.28 0.00 -0.15 -0.04 1.64 1.16 3kkqA1 LEU 89 HD13 -0.94 -0.02 -0.16 -0.04 0.93 -0.23 3kkqA1 LEU 89 HD23 -0.27 0.04 -0.12 -0.04 0.89 0.50 3kkqA1 ILE 90 H 0.02 0.69 0.24 -0.55 8.25 8.66 3kkqA1 ILE 90 HA -0.09 0.16 0.95 -0.75 4.18 4.45 3kkqA1 ILE 90 HB 0.09 -0.01 0.16 -0.04 1.89 2.09 3kkqA1 ILE 90 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.31 3kkqA1 ILE 90 HG13 0.08 0.02 -0.18 -0.04 1.21 1.09 3kkqA1 ILE 90 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3kkqA1 ILE 90 HD13 0.07 0.02 -0.14 -0.04 0.88 0.79 3kkqA1 VAL 91 H -0.13 0.76 0.34 -0.55 8.24 8.67 3kkqA1 VAL 91 HA -0.05 0.25 0.90 -0.75 4.13 4.47 3kkqA1 VAL 91 HB -0.06 -0.04 0.00 -0.04 2.12 1.97 3kkqA1 VAL 91 HG13 -0.07 -0.03 -0.26 -0.04 0.97 0.56 3kkqA1 VAL 91 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 3kkqA1 TYR 92 H -0.09 0.68 0.42 -0.55 8.29 8.75 3kkqA1 TYR 92 HA 0.05 0.08 0.58 -0.75 4.56 4.51 3kkqA1 TYR 92 HB2 0.15 -0.13 -0.22 -0.04 3.06 2.81 3kkqA1 TYR 92 HB3 0.13 0.14 -0.13 -0.04 2.98 3.08 3kkqA1 TYR 92 HD2 0.15 0.11 -0.28 -0.04 7.15 7.09 3kkqA1 TYR 92 HE2 0.16 0.02 -0.18 -0.04 6.85 6.81 3kkqA1 SER 93 H 0.22 0.13 0.14 -0.55 8.46 8.41 3kkqA1 SER 93 HA -0.04 0.30 1.02 -0.75 4.49 5.02 3kkqA1 SER 93 HB2 0.05 0.14 0.11 -0.04 3.95 4.21 3kkqA1 SER 93 HB3 0.10 -0.04 0.15 -0.04 3.93 4.09 3kkqA1 VAL 94 H -0.04 0.75 0.24 -0.55 8.24 8.64 3kkqA1 VAL 94 HA 0.19 0.07 0.41 -0.75 4.13 4.05 3kkqA1 VAL 94 HB 0.02 0.06 0.16 -0.04 2.12 2.32 3kkqA1 VAL 94 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 3kkqA1 VAL 94 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 3kkqA1 THR 95 H 0.04 0.06 -0.42 -0.55 8.28 7.41 3kkqA1 THR 95 HA 0.01 0.24 0.87 -0.75 4.39 4.76 3kkqA1 THR 95 HB 0.01 0.10 0.11 -0.04 4.32 4.50 3kkqA1 THR 95 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 3kkqA1 ASP 96 H 0.10 0.52 -0.33 -0.55 8.40 8.14 3kkqA1 ASP 96 HA 0.05 0.19 0.88 -0.75 4.63 5.00 3kkqA1 ASP 96 HB2 0.07 0.11 -0.10 -0.04 2.71 2.75 3kkqA1 ASP 96 HB3 0.11 -0.04 0.19 -0.04 2.70 2.91 3kkqA1 LYS 97 H 0.03 0.30 0.03 -0.55 8.42 8.22 3kkqA1 LYS 97 HA 0.06 0.09 0.33 -0.75 4.32 4.05 3kkqA1 LYS 97 HB2 0.00 0.10 0.06 -0.04 1.87 1.99 3kkqA1 LYS 97 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 3kkqA1 LYS 97 HG2 0.03 0.04 -0.03 -0.04 1.46 1.45 3kkqA1 LYS 97 HG3 0.10 -0.09 0.05 -0.04 1.46 1.48 3kkqA1 LYS 97 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 3kkqA1 LYS 97 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.50 3kkqA1 LYS 97 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 3kkqA1 LYS 97 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 3kkqA1 ALA 98 H -0.01 0.13 -0.11 -0.55 8.40 7.86 3kkqA1 ALA 98 HA -0.24 0.11 0.48 -0.75 4.34 3.94 3kkqA1 ALA 98 HB3 -0.10 0.03 0.06 -0.04 1.41 1.36 3kkqA1 SER 99 H 0.03 0.14 -0.28 -0.55 8.46 7.81 3kkqA1 SER 99 HA 0.13 0.03 0.43 -0.75 4.49 4.34 3kkqA1 SER 99 HB2 0.19 -0.02 0.17 -0.04 3.95 4.25 3kkqA1 SER 99 HB3 0.13 0.01 0.13 -0.04 3.93 4.16 3kkqA1 PHE 100 H 0.15 0.34 -0.21 -0.55 8.34 8.06 3kkqA1 PHE 100 HA -0.49 0.04 0.49 -0.75 4.62 3.91 3kkqA1 PHE 100 HB2 -0.40 -0.02 0.04 -0.04 3.15 2.73 3kkqA1 PHE 100 HB3 -0.17 0.17 0.20 -0.04 3.06 3.21 3kkqA1 PHE 100 HD2 -0.89 0.01 -0.04 -0.04 7.28 6.31 3kkqA1 PHE 100 HE2 -0.16 0.02 -0.09 -0.04 7.38 7.10 3kkqA1 PHE 100 HZ -0.14 0.12 -0.12 -0.04 7.32 7.13 3kkqA1 GLU 101 H -0.06 0.56 0.04 -0.55 8.60 8.59 3kkqA1 GLU 101 HA -0.33 0.04 0.42 -0.75 4.29 3.67 3kkqA1 GLU 101 HB2 -0.26 0.07 0.20 -0.04 2.09 2.06 3kkqA1 GLU 101 HB3 -0.07 -0.02 0.06 -0.04 1.99 1.92 3kkqA1 GLU 101 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.32 3kkqA1 GLU 101 HG3 0.03 0.12 0.10 -0.04 2.34 2.56 3kkqA1 HIS 102 H -0.15 0.50 -0.31 -0.55 8.41 7.90 3kkqA1 HIS 102 HA -0.02 0.01 0.36 -0.75 4.63 4.22 3kkqA1 HIS 102 HB2 0.17 0.06 0.12 -0.04 3.26 3.57 3kkqA1 HIS 102 HB3 0.06 -0.08 0.12 -0.04 3.20 3.25 3kkqA1 HIS 102 HD2 -0.02 -0.01 -0.14 -0.04 6.97 6.76 3kkqA1 HIS 102 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.67 3kkqA1 VAL 103 H 0.02 0.49 -0.45 -0.55 8.24 7.75 3kkqA1 VAL 103 HA 0.32 -0.03 0.44 -0.75 4.13 4.11 3kkqA1 VAL 103 HB -0.12 0.17 0.09 -0.04 2.12 2.22 3kkqA1 VAL 103 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 3kkqA1 VAL 103 HG23 0.10 0.01 0.02 -0.04 0.95 1.04 3kkqA1 ASP 104 H 0.01 0.47 -0.20 -0.55 8.40 8.13 3kkqA1 ASP 104 HA 0.07 0.07 0.34 -0.75 4.63 4.36 3kkqA1 ASP 104 HB2 0.04 0.04 0.13 -0.04 2.71 2.87 3kkqA1 ASP 104 HB3 0.02 0.02 0.08 -0.04 2.70 2.77 3kkqA1 ARG 105 H -0.00 0.21 -0.22 -0.55 8.46 7.89 3kkqA1 ARG 105 HA -0.11 0.05 0.47 -0.75 4.34 3.99 3kkqA1 ARG 105 HB2 -0.36 0.18 0.17 -0.04 1.90 1.85 3kkqA1 ARG 105 HB3 -0.37 -0.03 0.00 -0.04 1.80 1.35 3kkqA1 ARG 105 HG2 -0.15 0.01 0.03 -0.04 1.67 1.53 3kkqA1 ARG 105 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 3kkqA1 ARG 105 HD2 -0.34 -0.04 0.06 -0.04 3.22 2.86 3kkqA1 ARG 105 HD3 -0.37 -0.01 0.01 -0.04 3.22 2.81 3kkqA1 PHE 106 H 0.02 0.39 -0.10 -0.55 8.34 8.10 3kkqA1 PHE 106 HA -0.07 0.01 0.48 -0.75 4.62 4.29 3kkqA1 PHE 106 HB2 0.00 0.13 0.11 -0.04 3.15 3.35 3kkqA1 PHE 106 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.95 3kkqA1 PHE 106 HD2 0.02 0.10 -0.06 -0.04 7.28 7.30 3kkqA1 PHE 106 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 3kkqA1 PHE 106 HZ 0.04 0.00 -0.29 -0.04 7.32 7.04 3kkqA1 HIS 107 H 0.11 0.65 -0.08 -0.55 8.41 8.54 3kkqA1 HIS 107 HA -0.18 0.04 0.42 -0.75 4.63 4.16 3kkqA1 HIS 107 HB2 -0.45 -0.01 0.05 -0.04 3.26 2.82 3kkqA1 HIS 107 HB3 -0.34 0.05 0.14 -0.04 3.20 3.01 3kkqA1 HIS 107 HD2 -0.41 -0.02 -0.03 -0.04 6.97 6.45 3kkqA1 HIS 107 HE1 -0.07 0.04 -0.03 -0.04 7.75 7.66 3kkqA1 GLN 108 H -0.02 0.59 -0.10 -0.55 8.47 8.40 3kkqA1 GLN 108 HA -0.12 0.06 0.42 -0.75 4.36 3.98 3kkqA1 GLN 108 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 3kkqA1 GLN 108 HB3 -0.06 -0.05 -0.02 -0.04 2.02 1.84 3kkqA1 GLN 108 HG2 0.02 -0.00 0.03 -0.04 2.40 2.40 3kkqA1 GLN 108 HG3 0.03 0.15 0.08 -0.04 2.39 2.61 3kkqA1 GLN 108 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 3kkqA1 GLN 108 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 3kkqA1 LEU 109 H -0.12 0.50 -0.20 -0.55 8.37 8.00 3kkqA1 LEU 109 HA -0.12 -0.01 0.39 -0.75 4.35 3.85 3kkqA1 LEU 109 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.56 3kkqA1 LEU 109 HB3 -0.10 0.08 0.20 -0.04 1.64 1.77 3kkqA1 LEU 109 HG -0.10 0.06 -0.26 -0.04 1.64 1.30 3kkqA1 LEU 109 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.80 3kkqA1 LEU 109 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 3kkqA1 ILE 110 H -0.23 0.60 -0.13 -0.55 8.25 7.95 3kkqA1 ILE 110 HA -0.42 0.01 0.37 -0.75 4.18 3.38 3kkqA1 ILE 110 HB -0.39 0.11 0.11 -0.04 1.89 1.68 3kkqA1 ILE 110 HG12 -1.62 -0.01 -0.03 -0.04 1.49 -0.21 3kkqA1 ILE 110 HG13 -0.41 -0.06 0.04 -0.04 1.21 0.74 3kkqA1 ILE 110 HG23 -0.59 0.02 -0.20 -0.04 0.93 0.11 3kkqA1 ILE 110 HD13 -0.30 -0.02 -0.14 -0.04 0.88 0.38 3kkqA1 LEU 111 H -0.30 0.47 -0.18 -0.55 8.37 7.82 3kkqA1 LEU 111 HA -0.17 0.05 0.35 -0.75 4.35 3.82 3kkqA1 LEU 111 HB2 -0.20 -0.00 0.09 -0.04 1.64 1.48 3kkqA1 LEU 111 HB3 -0.12 0.13 0.05 -0.04 1.64 1.65 3kkqA1 LEU 111 HG -0.54 0.12 0.02 -0.04 1.64 1.20 3kkqA1 LEU 111 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 3kkqA1 LEU 111 HD23 -0.10 -0.01 -0.32 -0.04 0.89 0.42 3kkqA1 ARG 112 H -0.15 0.49 -0.23 -0.55 8.46 8.03 3kkqA1 ARG 112 HA -0.08 0.03 0.55 -0.75 4.34 4.08 3kkqA1 ARG 112 HB2 -0.08 0.01 0.10 -0.04 1.90 1.89 3kkqA1 ARG 112 HB3 -0.10 0.07 0.18 -0.04 1.80 1.91 3kkqA1 ARG 112 HG2 -0.06 0.00 -0.17 -0.04 1.67 1.40 3kkqA1 ARG 112 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 3kkqA1 ARG 112 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 3kkqA1 ARG 112 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3kkqA1 VAL 113 H -0.14 0.62 0.01 -0.55 8.24 8.19 3kkqA1 VAL 113 HA -0.07 -0.03 0.39 -0.75 4.13 3.67 3kkqA1 VAL 113 HB -0.14 0.09 0.11 -0.04 2.12 2.15 3kkqA1 VAL 113 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 3kkqA1 VAL 113 HG23 -0.06 -0.02 0.01 -0.04 0.95 0.84 3kkqA1 LYS 114 H -0.21 0.59 -0.09 -0.55 8.42 8.16 3kkqA1 LYS 114 HA -0.16 0.12 0.55 -0.75 4.32 4.07 3kkqA1 LYS 114 HB2 -0.34 0.03 0.03 -0.04 1.87 1.55 3kkqA1 LYS 114 HB3 -0.39 -0.05 0.03 -0.04 1.79 1.34 3kkqA1 LYS 114 HG2 -0.45 -0.02 0.03 -0.04 1.46 0.98 3kkqA1 LYS 114 HG3 -1.60 -0.08 -0.04 -0.04 1.46 -0.31 3kkqA1 LYS 114 HD2 -0.41 -0.06 0.06 -0.04 1.69 1.24 3kkqA1 LYS 114 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 3kkqA1 LYS 114 HE2 0.01 0.18 -0.03 -0.04 2.99 3.10 3kkqA1 LYS 114 HE3 -0.52 -0.09 -0.07 -0.04 2.99 2.27 3kkqA1 ASP 115 H -0.10 0.22 -0.54 -0.55 8.40 7.44 3kkqA1 ASP 115 HA -0.04 0.02 0.34 -0.75 4.63 4.19 3kkqA1 ASP 115 HB2 -0.04 0.07 -0.15 -0.04 2.71 2.56 3kkqA1 ASP 115 HB3 -0.02 0.12 -0.02 -0.04 2.70 2.75 3kkqA1 ARG 116 H -0.04 0.32 -0.02 -0.55 8.46 8.18 3kkqA1 ARG 116 HA 0.02 0.09 0.75 -0.75 4.34 4.45 3kkqA1 ARG 116 HB2 0.12 0.07 -0.06 -0.04 1.90 1.98 3kkqA1 ARG 116 HB3 0.09 -0.14 0.17 -0.04 1.80 1.87 3kkqA1 ARG 116 HG2 0.05 0.30 -0.41 -0.04 1.67 1.57 3kkqA1 ARG 116 HG3 0.14 -0.03 -0.00 -0.04 1.67 1.74 3kkqA1 ARG 116 HD2 0.06 -0.14 0.12 -0.04 3.22 3.21 3kkqA1 ARG 116 HD3 0.03 0.20 0.27 -0.04 3.22 3.67 3kkqA1 GLU 117 H 0.03 0.12 0.17 -0.55 8.60 8.37 3kkqA1 GLU 117 HA 0.01 0.09 0.48 -0.75 4.29 4.11 3kkqA1 GLU 117 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 3kkqA1 GLU 117 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 3kkqA1 GLU 117 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 3kkqA1 GLU 117 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 3kkqA1 SER 118 H 0.07 0.19 -0.01 -0.55 8.46 8.15 3kkqA1 SER 118 HA 0.06 0.15 0.49 -0.75 4.49 4.44 3kkqA1 SER 118 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 3kkqA1 SER 118 HB3 0.06 0.06 -0.09 -0.04 3.93 3.92 3kkqA1 PHE 119 H 0.12 0.31 0.09 -0.55 8.34 8.31 3kkqA1 PHE 119 HA 0.03 0.14 0.50 -0.75 4.62 4.54 3kkqA1 PHE 119 HB2 -0.01 0.04 -0.36 -0.04 3.15 2.78 3kkqA1 PHE 119 HB3 -0.01 -0.08 -0.17 -0.04 3.06 2.76 3kkqA1 PHE 119 HD2 0.18 -0.02 -0.08 -0.04 7.28 7.32 3kkqA1 PHE 119 HE2 0.15 -0.11 -0.25 -0.04 7.38 7.14 3kkqA1 PHE 119 HZ 0.10 0.16 0.09 -0.04 7.32 7.63 3kkqA1 PRO 120 HA -0.07 -0.01 0.47 -0.51 4.44 4.33 3kkqA1 PRO 120 HB2 -0.23 0.09 0.32 -0.04 2.28 2.42 3kkqA1 PRO 120 HB3 -0.15 -0.04 0.04 -0.04 2.02 1.83 3kkqA1 PRO 120 HG2 -0.42 0.15 0.18 -0.04 2.03 1.89 3kkqA1 PRO 120 HG3 -0.26 0.03 0.05 -0.04 2.03 1.81 3kkqA1 PRO 120 HD2 -2.26 0.19 0.21 -0.04 3.68 1.78 3kkqA1 PRO 120 HD3 -0.60 0.08 0.17 -0.04 3.65 3.26 3kkqA1 MET 121 H 0.04 0.29 0.35 -0.55 8.47 8.60 3kkqA1 MET 121 HA 0.13 0.20 0.77 -0.75 4.52 4.86 3kkqA1 MET 121 HB2 0.13 -0.09 0.03 -0.04 2.15 2.17 3kkqA1 MET 121 HB3 0.21 0.07 -0.04 -0.04 2.03 2.23 3kkqA1 MET 121 HG2 0.11 0.29 0.04 -0.04 2.63 3.03 3kkqA1 MET 121 HG3 0.12 -0.07 -0.11 -0.04 2.56 2.46 3kkqA1 MET 121 HE3 -0.03 -0.00 -0.12 -0.04 2.10 1.90 3kkqA1 ILE 122 H 0.04 0.46 0.39 -0.55 8.25 8.59 3kkqA1 ILE 122 HA 0.04 0.25 0.84 -0.75 4.18 4.56 3kkqA1 ILE 122 HB -0.08 -0.08 0.04 -0.04 1.89 1.73 3kkqA1 ILE 122 HG12 -0.01 0.15 -0.02 -0.04 1.49 1.56 3kkqA1 ILE 122 HG13 -0.04 -0.05 -0.38 -0.04 1.21 0.70 3kkqA1 ILE 122 HG23 -0.07 -0.02 -0.30 -0.04 0.93 0.50 3kkqA1 ILE 122 HD13 -0.08 0.03 -0.29 -0.04 0.88 0.49 3kkqA1 LEU 123 H 0.10 0.71 0.21 -0.55 8.37 8.84 3kkqA1 LEU 123 HA 0.13 0.17 0.91 -0.75 4.35 4.81 3kkqA1 LEU 123 HB2 0.24 0.04 0.06 -0.04 1.64 1.94 3kkqA1 LEU 123 HB3 0.28 0.05 0.24 -0.04 1.64 2.16 3kkqA1 LEU 123 HG 0.50 -0.10 -0.26 -0.04 1.64 1.74 3kkqA1 LEU 123 HD13 0.35 0.04 -0.00 -0.04 0.93 1.28 3kkqA1 LEU 123 HD23 0.37 -0.00 -0.06 -0.04 0.89 1.16 3kkqA1 VAL 124 H 0.03 0.76 0.32 -0.55 8.24 8.80 3kkqA1 VAL 124 HA -0.21 0.26 0.86 -0.75 4.13 4.28 3kkqA1 VAL 124 HB -0.13 -0.06 0.03 -0.04 2.12 1.92 3kkqA1 VAL 124 HG13 -0.19 -0.02 -0.26 -0.04 0.97 0.46 3kkqA1 VAL 124 HG23 -0.17 0.04 -0.26 -0.04 0.95 0.52 3kkqA1 ALA 125 H -0.38 0.75 0.34 -0.55 8.40 8.55 3kkqA1 ALA 125 HA -1.10 0.11 0.83 -0.75 4.34 3.43 3kkqA1 ALA 125 HB3 -0.20 -0.01 0.08 -0.04 1.41 1.24 3kkqA1 ASN 126 H -0.35 0.78 0.38 -0.55 8.53 8.79 3kkqA1 ASN 126 HA -0.15 0.14 0.81 -0.75 4.76 4.81 3kkqA1 ASN 126 HB2 -0.13 0.01 -0.05 -0.04 2.88 2.67 3kkqA1 ASN 126 HB3 -0.09 0.21 0.11 -0.04 2.79 2.98 3kkqA1 ASN 126 HD21 0.02 -0.18 0.07 -0.04 7.03 6.90 3kkqA1 ASN 126 HD22 -0.00 0.61 0.24 -0.04 7.74 8.55 3kkqA1 LYS 127 H -0.07 0.14 0.29 -0.55 8.42 8.22 3kkqA1 LYS 127 HA -0.05 -0.07 0.46 -0.75 4.32 3.91 3kkqA1 LYS 127 HB2 -0.02 0.04 0.35 -0.04 1.87 2.20 3kkqA1 LYS 127 HB3 -0.01 -0.01 0.25 -0.04 1.79 1.98 3kkqA1 LYS 127 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 3kkqA1 LYS 127 HG3 -0.01 0.09 -0.27 -0.04 1.46 1.24 3kkqA1 LYS 127 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 3kkqA1 LYS 127 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 3kkqA1 LYS 127 HE2 0.07 -0.09 -0.11 -0.04 2.99 2.81 3kkqA1 LYS 127 HE3 0.05 0.07 -0.05 -0.04 2.99 3.01 3kkqA1 VAL 128 H -0.08 0.48 0.14 -0.55 8.24 8.24 3kkqA1 VAL 128 HA -0.04 0.17 0.36 -0.75 4.13 3.88 3kkqA1 VAL 128 HB -0.03 0.03 0.09 -0.04 2.12 2.17 3kkqA1 VAL 128 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.85 3kkqA1 VAL 128 HG23 -0.06 0.04 -0.22 -0.04 0.95 0.67 3kkqA1 ASP 129 H -0.06 -0.07 -0.42 -0.55 8.40 7.30 3kkqA1 ASP 129 HA -0.04 0.15 0.56 -0.75 4.63 4.55 3kkqA1 ASP 129 HB2 -0.06 0.06 0.02 -0.04 2.71 2.69 3kkqA1 ASP 129 HB3 -0.08 0.03 0.01 -0.04 2.70 2.63 3kkqA1 LEU 130 H -0.02 0.45 -0.23 -0.55 8.37 8.02 3kkqA1 LEU 130 HA 0.01 0.06 0.72 -0.75 4.35 4.39 3kkqA1 LEU 130 HB2 0.00 0.14 0.10 -0.04 1.64 1.84 3kkqA1 LEU 130 HB3 0.02 -0.13 -0.04 -0.04 1.64 1.45 3kkqA1 LEU 130 HG -0.01 -0.07 -0.01 -0.04 1.64 1.51 3kkqA1 LEU 130 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 3kkqA1 LEU 130 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3kkqA1 MET 131 H 0.03 0.06 0.16 -0.55 8.47 8.17 3kkqA1 MET 131 HA 0.01 0.25 0.81 -0.75 4.52 4.83 3kkqA1 MET 131 HB2 0.04 -0.10 0.18 -0.04 2.15 2.23 3kkqA1 MET 131 HB3 0.02 0.04 0.01 -0.04 2.03 2.06 3kkqA1 MET 131 HG2 0.00 0.07 -0.17 -0.04 2.63 2.50 3kkqA1 MET 131 HG3 0.01 0.01 -0.01 -0.04 2.56 2.52 3kkqA1 MET 131 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 3kkqA1 HIS 132 H 0.12 0.08 0.16 -0.55 8.41 8.23 3kkqA1 HIS 132 HA -0.00 0.13 0.37 -0.75 4.63 4.37 3kkqA1 HIS 132 HB2 -0.00 0.02 0.14 -0.04 3.26 3.39 3kkqA1 HIS 132 HB3 0.00 -0.07 0.14 -0.04 3.20 3.23 3kkqA1 HIS 132 HD2 0.01 -0.03 -0.11 -0.04 6.97 6.78 3kkqA1 HIS 132 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 3kkqA1 LEU 133 H 0.04 -0.05 -0.30 -0.55 8.37 7.51 3kkqA1 LEU 133 HA -0.18 0.18 0.45 -0.75 4.35 4.05 3kkqA1 LEU 133 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.52 3kkqA1 LEU 133 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 3kkqA1 LEU 133 HG 0.14 -0.08 -0.03 -0.04 1.64 1.62 3kkqA1 LEU 133 HD13 0.06 -0.00 0.00 -0.04 0.93 0.94 3kkqA1 LEU 133 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 3kkqA1 ARG 134 H -0.04 0.37 -0.62 -0.55 8.46 7.61 3kkqA1 ARG 134 HA -0.02 -0.05 0.22 -0.75 4.34 3.74 3kkqA1 ARG 134 HB2 -0.02 0.16 0.04 -0.04 1.90 2.04 3kkqA1 ARG 134 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 3kkqA1 ARG 134 HG2 -0.03 -0.07 -0.27 -0.04 1.67 1.27 3kkqA1 ARG 134 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 3kkqA1 ARG 134 HD2 -0.01 0.10 0.04 -0.04 3.22 3.30 3kkqA1 ARG 134 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 3kkqA1 LYS 135 H -0.02 0.65 0.47 -0.55 8.42 8.97 3kkqA1 LYS 135 HA -0.05 0.21 0.88 -0.75 4.32 4.60 3kkqA1 LYS 135 HB2 -0.02 -0.10 -0.09 -0.04 1.87 1.62 3kkqA1 LYS 135 HB3 -0.03 -0.08 0.07 -0.04 1.79 1.71 3kkqA1 LYS 135 HG2 -0.03 0.31 -0.11 -0.04 1.46 1.58 3kkqA1 LYS 135 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.29 3kkqA1 LYS 135 HD2 -0.04 -0.09 0.01 -0.04 1.69 1.53 3kkqA1 LYS 135 HD3 -0.06 0.15 -0.13 -0.04 1.68 1.60 3kkqA1 LYS 135 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 3kkqA1 LYS 135 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 3kkqA1 VAL 136 H -0.04 0.36 0.22 -0.55 8.24 8.22 3kkqA1 VAL 136 HA -0.24 0.15 0.93 -0.75 4.13 4.21 3kkqA1 VAL 136 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 3kkqA1 VAL 136 HG13 -0.94 0.03 -0.09 -0.04 0.97 -0.08 3kkqA1 VAL 136 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.62 3kkqA1 THR 137 H -0.16 0.13 0.10 -0.55 8.28 7.80 3kkqA1 THR 137 HA -0.05 0.22 0.45 -0.75 4.39 4.25 3kkqA1 THR 137 HB -0.05 -0.02 0.13 -0.04 4.32 4.35 3kkqA1 THR 137 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.17 3kkqA1 ARG 138 H -0.01 0.23 0.17 -0.55 8.46 8.29 3kkqA1 ARG 138 HA 0.09 0.11 0.46 -0.75 4.34 4.25 3kkqA1 ARG 138 HB2 0.04 0.07 0.15 -0.04 1.90 2.13 3kkqA1 ARG 138 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 3kkqA1 ARG 138 HG2 0.21 -0.02 0.03 -0.04 1.67 1.85 3kkqA1 ARG 138 HG3 0.09 0.06 0.01 -0.04 1.67 1.79 3kkqA1 ARG 138 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 3kkqA1 ARG 138 HD3 -0.06 -0.05 -0.54 -0.04 3.22 2.53 3kkqA1 ASP 139 H -0.06 0.10 -0.12 -0.55 8.40 7.78 3kkqA1 ASP 139 HA -0.12 0.11 0.36 -0.75 4.63 4.22 3kkqA1 ASP 139 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.63 3kkqA1 ASP 139 HB3 -0.06 0.08 -0.02 -0.04 2.70 2.66 3kkqA1 GLN 140 H -0.12 0.04 -0.34 -0.55 8.47 7.50 3kkqA1 GLN 140 HA -0.06 0.10 0.47 -0.75 4.36 4.11 3kkqA1 GLN 140 HB2 -0.29 0.05 0.11 -0.04 2.15 1.97 3kkqA1 GLN 140 HB3 -0.32 0.05 -0.00 -0.04 2.02 1.70 3kkqA1 GLN 140 HG2 -0.06 0.07 0.04 -0.04 2.40 2.40 3kkqA1 GLN 140 HG3 -0.10 -0.08 0.03 -0.04 2.39 2.20 3kkqA1 GLN 140 HE21 -0.06 0.06 0.05 -0.04 6.97 6.98 3kkqA1 GLN 140 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 3kkqA1 GLY 141 H -0.16 0.41 -0.23 -0.55 8.43 7.92 3kkqA1 GLY 141 HA2 0.25 0.03 0.39 -0.51 4.01 4.17 3kkqA1 GLY 141 HA3 -0.01 0.05 0.25 -0.51 4.01 3.80 3kkqA1 LYS 142 H -0.53 0.59 -0.02 -0.55 8.42 7.90 3kkqA1 LYS 142 HA -0.54 0.04 0.38 -0.75 4.32 3.45 3kkqA1 LYS 142 HB2 -0.43 -0.00 0.07 -0.04 1.87 1.46 3kkqA1 LYS 142 HB3 -0.22 0.01 0.09 -0.04 1.79 1.62 3kkqA1 LYS 142 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.31 3kkqA1 LYS 142 HG3 -0.10 0.02 -0.14 -0.04 1.46 1.21 3kkqA1 LYS 142 HD2 -0.05 -0.01 0.10 -0.04 1.69 1.69 3kkqA1 LYS 142 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 3kkqA1 LYS 142 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3kkqA1 LYS 142 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3kkqA1 GLU 143 H -0.14 0.54 -0.20 -0.55 8.60 8.26 3kkqA1 GLU 143 HA -0.09 0.04 0.50 -0.75 4.29 3.99 3kkqA1 GLU 143 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.08 3kkqA1 GLU 143 HB3 -0.06 0.06 0.13 -0.04 1.99 2.08 3kkqA1 GLU 143 HG2 -0.08 0.01 -0.16 -0.04 2.34 2.07 3kkqA1 GLU 143 HG3 -0.07 -0.02 0.05 -0.04 2.34 2.26 3kkqA1 MET 144 H -0.05 0.46 -0.16 -0.55 8.47 8.17 3kkqA1 MET 144 HA -0.30 0.02 0.48 -0.75 4.52 3.97 3kkqA1 MET 144 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 3kkqA1 MET 144 HB3 0.07 0.12 0.18 -0.04 2.03 2.36 3kkqA1 MET 144 HG2 -0.16 0.03 -0.31 -0.04 2.63 2.16 3kkqA1 MET 144 HG3 -0.45 -0.03 0.00 -0.04 2.56 2.04 3kkqA1 MET 144 HE3 -0.92 -0.01 -0.04 -0.04 2.10 1.09 3kkqA1 ALA 145 H -0.03 0.51 -0.14 -0.55 8.40 8.19 3kkqA1 ALA 145 HA 0.11 -0.00 0.38 -0.75 4.34 4.07 3kkqA1 ALA 145 HB3 0.14 0.09 -0.01 -0.04 1.41 1.59 3kkqA1 THR 146 H -0.07 0.49 -0.17 -0.55 8.28 7.98 3kkqA1 THR 146 HA -0.01 0.03 0.49 -0.75 4.39 4.15 3kkqA1 THR 146 HB -0.07 0.07 0.20 -0.04 4.32 4.49 3kkqA1 THR 146 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 3kkqA1 LYS 147 H -0.17 0.55 -0.11 -0.55 8.42 8.14 3kkqA1 LYS 147 HA -0.10 -0.01 0.41 -0.75 4.32 3.87 3kkqA1 LYS 147 HB2 -0.22 -0.04 0.14 -0.04 1.87 1.70 3kkqA1 LYS 147 HB3 -0.55 0.15 0.20 -0.04 1.79 1.55 3kkqA1 LYS 147 HG2 -0.20 0.05 -0.20 -0.04 1.46 1.07 3kkqA1 LYS 147 HG3 -0.13 -0.05 0.04 -0.04 1.46 1.28 3kkqA1 LYS 147 HD2 -0.49 -0.01 0.00 -0.04 1.69 1.16 3kkqA1 LYS 147 HD3 -0.16 -0.02 -0.03 -0.04 1.68 1.43 3kkqA1 LYS 147 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.84 3kkqA1 LYS 147 HE3 -0.17 -0.00 -0.01 -0.04 2.99 2.77 3kkqA1 TYR 148 H -0.23 0.41 -0.18 -0.55 8.29 7.73 3kkqA1 TYR 148 HA -0.07 0.09 0.56 -0.75 4.56 4.38 3kkqA1 TYR 148 HB2 -0.05 0.01 0.02 -0.04 3.06 3.01 3kkqA1 TYR 148 HB3 -0.03 -0.01 0.06 -0.04 2.98 2.96 3kkqA1 TYR 148 HD2 -0.25 0.03 -0.11 -0.04 7.15 6.77 3kkqA1 TYR 148 HE2 -0.22 -0.06 -0.10 -0.04 6.85 6.43 3kkqA1 ASN 149 H 0.05 0.26 -0.54 -0.55 8.53 7.75 3kkqA1 ASN 149 HA 0.05 -0.02 0.34 -0.75 4.76 4.37 3kkqA1 ASN 149 HB2 0.06 0.01 -0.10 -0.04 2.88 2.81 3kkqA1 ASN 149 HB3 0.08 0.11 0.21 -0.04 2.79 3.15 3kkqA1 ASN 149 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 3kkqA1 ASN 149 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 3kkqA1 ILE 150 H 0.11 0.53 0.04 -0.55 8.25 8.39 3kkqA1 ILE 150 HA 0.08 0.21 0.86 -0.75 4.18 4.56 3kkqA1 ILE 150 HB 0.11 0.16 0.10 -0.04 1.89 2.21 3kkqA1 ILE 150 HG12 0.23 -0.00 -0.04 -0.04 1.49 1.63 3kkqA1 ILE 150 HG13 0.17 0.02 -0.21 -0.04 1.21 1.14 3kkqA1 ILE 150 HG23 0.15 0.04 -0.24 -0.04 0.93 0.84 3kkqA1 ILE 150 HD13 0.21 -0.04 -0.18 -0.04 0.88 0.83 3kkqA1 PRO 151 HA 0.08 0.05 0.58 -0.51 4.44 4.64 3kkqA1 PRO 151 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 3kkqA1 PRO 151 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3kkqA1 PRO 151 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3kkqA1 PRO 151 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 3kkqA1 PRO 151 HD2 0.04 0.31 0.40 -0.04 3.68 4.39 3kkqA1 PRO 151 HD3 0.04 0.19 0.27 -0.04 3.65 4.11 3kkqA1 TYR 152 H 0.15 0.19 0.21 -0.55 8.29 8.30 3kkqA1 TYR 152 HA 0.04 0.27 0.93 -0.75 4.56 5.05 3kkqA1 TYR 152 HB2 0.05 0.07 -0.01 -0.04 3.06 3.13 3kkqA1 TYR 152 HB3 0.02 -0.03 0.13 -0.04 2.98 3.07 3kkqA1 TYR 152 HD2 0.08 0.04 -0.13 -0.04 7.15 7.10 3kkqA1 TYR 152 HE2 0.12 -0.04 -0.09 -0.04 6.85 6.79 3kkqA1 ILE 153 H -0.40 0.68 0.32 -0.55 8.25 8.30 3kkqA1 ILE 153 HA -0.29 0.12 0.81 -0.75 4.18 4.06 3kkqA1 ILE 153 HB -0.13 0.05 -0.22 -0.04 1.89 1.55 3kkqA1 ILE 153 HG12 -0.16 0.08 -0.14 -0.04 1.49 1.23 3kkqA1 ILE 153 HG13 -0.13 -0.02 0.11 -0.04 1.21 1.13 3kkqA1 ILE 153 HG23 -0.19 0.00 -0.16 -0.04 0.93 0.54 3kkqA1 ILE 153 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.60 3kkqA1 GLU 154 H -0.25 0.18 0.16 -0.55 8.60 8.15 3kkqA1 GLU 154 HA -0.30 0.25 1.05 -0.75 4.29 4.54 3kkqA1 GLU 154 HB2 -0.11 -0.01 0.11 -0.04 2.09 2.04 3kkqA1 GLU 154 HB3 -0.11 0.02 0.06 -0.04 1.99 1.92 3kkqA1 GLU 154 HG2 -0.20 0.03 -0.01 -0.04 2.34 2.12 3kkqA1 GLU 154 HG3 -0.21 -0.03 -0.08 -0.04 2.34 1.98 3kkqA1 THR 155 H -0.17 0.64 0.34 -0.55 8.28 8.55 3kkqA1 THR 155 HA -0.10 0.35 0.93 -0.75 4.39 4.81 3kkqA1 THR 155 HB -0.09 0.01 -0.05 -0.04 4.32 4.15 3kkqA1 THR 155 HG23 -0.15 0.02 -0.37 -0.04 1.22 0.68 3kkqA1 SER 156 H -0.08 0.56 0.32 -0.55 8.46 8.72 3kkqA1 SER 156 HA -0.08 -0.13 0.57 -0.75 4.49 4.09 3kkqA1 SER 156 HB2 -0.08 -0.06 0.07 -0.04 3.95 3.83 3kkqA1 SER 156 HB3 -0.09 0.13 0.13 -0.04 3.93 4.06 3kkqA1 ALA 157 H -0.07 0.08 0.10 -0.55 8.40 7.97 3kkqA1 ALA 157 HA -0.02 0.17 0.64 -0.75 4.34 4.38 3kkqA1 ALA 157 HB3 0.13 0.03 -0.11 -0.04 1.41 1.42 3kkqA1 LYS 158 H -0.36 -0.11 -0.13 -0.55 8.42 7.27 3kkqA1 LYS 158 HA -1.86 0.03 0.40 -0.75 4.32 2.13 3kkqA1 LYS 158 HB2 -0.64 -0.09 0.03 -0.04 1.87 1.13 3kkqA1 LYS 158 HB3 -0.34 -0.00 -0.07 -0.04 1.79 1.34 3kkqA1 LYS 158 HG2 -0.27 0.30 -0.14 -0.04 1.46 1.31 3kkqA1 LYS 158 HG3 -0.58 -0.05 0.02 -0.04 1.46 0.81 3kkqA1 LYS 158 HD2 -0.12 -0.06 -0.03 -0.04 1.69 1.44 3kkqA1 LYS 158 HD3 -0.14 -0.04 -0.07 -0.04 1.68 1.39 3kkqA1 LYS 158 HE2 -0.06 0.10 -0.03 -0.04 2.99 2.97 3kkqA1 LYS 158 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3kkqA1 ASP 159 H -0.29 0.05 0.09 -0.55 8.40 7.70 3kkqA1 ASP 159 HA -0.08 0.04 0.40 -0.75 4.63 4.23 3kkqA1 ASP 159 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 3kkqA1 ASP 159 HB3 -0.01 0.07 0.02 -0.04 2.70 2.73 3kkqA1 PRO 160 HA -0.04 0.04 0.41 -0.51 4.44 4.34 3kkqA1 PRO 160 HB2 -0.03 0.09 -0.00 -0.04 2.28 2.29 3kkqA1 PRO 160 HB3 -0.02 0.00 0.10 -0.04 2.02 2.05 3kkqA1 PRO 160 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 3kkqA1 PRO 160 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 3kkqA1 PRO 160 HD2 -0.05 0.07 0.31 -0.04 3.68 3.96 3kkqA1 PRO 160 HD3 -0.04 0.07 0.10 -0.04 3.65 3.75 3kkqA1 PRO 161 HA -0.08 0.26 0.25 -0.51 4.44 4.35 3kkqA1 PRO 161 HB2 -0.02 -0.16 -0.05 -0.04 2.28 2.00 3kkqA1 PRO 161 HB3 -0.03 0.09 -0.02 -0.04 2.02 2.01 3kkqA1 PRO 161 HG2 -0.02 -0.03 0.03 -0.04 2.03 1.96 3kkqA1 PRO 161 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.04 3kkqA1 PRO 161 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 3kkqA1 PRO 161 HD3 -0.03 0.08 0.07 -0.04 3.65 3.74 3kkqA1 LEU 162 H -0.06 0.50 0.35 -0.55 8.37 8.62 3kkqA1 LEU 162 HA -0.05 0.19 0.99 -0.75 4.35 4.72 3kkqA1 LEU 162 HB2 -0.05 0.15 -0.02 -0.04 1.64 1.67 3kkqA1 LEU 162 HB3 -0.07 -0.21 0.13 -0.04 1.64 1.46 3kkqA1 LEU 162 HG -0.07 0.08 -0.25 -0.04 1.64 1.37 3kkqA1 LEU 162 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 3kkqA1 LEU 162 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 3kkqA1 ASN 163 H -0.04 0.23 0.12 -0.55 8.53 8.29 3kkqA1 ASN 163 HA -0.05 -0.01 0.31 -0.75 4.76 4.25 3kkqA1 ASN 163 HB2 -0.09 0.27 -0.19 -0.04 2.88 2.83 3kkqA1 ASN 163 HB3 -0.09 -0.05 0.13 -0.04 2.79 2.73 3kkqA1 ASN 163 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.93 3kkqA1 ASN 163 HD22 -0.09 0.54 0.12 -0.04 7.74 8.26 3kkqA1 VAL 164 H -0.03 0.12 -0.39 -0.55 8.24 7.39 3kkqA1 VAL 164 HA -0.01 0.12 0.35 -0.75 4.13 3.83 3kkqA1 VAL 164 HB 0.03 -0.00 -0.01 -0.04 2.12 2.10 3kkqA1 VAL 164 HG13 0.16 0.00 -0.15 -0.04 0.97 0.94 3kkqA1 VAL 164 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.80 3kkqA1 ASP 165 H -0.00 0.13 -0.04 -0.55 8.40 7.94 3kkqA1 ASP 165 HA 0.03 0.14 0.41 -0.75 4.63 4.45 3kkqA1 ASP 165 HB2 -0.06 -0.07 0.06 -0.04 2.71 2.60 3kkqA1 ASP 165 HB3 -0.26 0.06 -0.05 -0.04 2.70 2.41 3kkqA1 LYS 166 H -0.08 -0.01 -0.41 -0.55 8.42 7.36 3kkqA1 LYS 166 HA -0.04 0.07 0.29 -0.75 4.32 3.89 3kkqA1 LYS 166 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 3kkqA1 LYS 166 HB3 -0.07 0.05 -0.00 -0.04 1.79 1.73 3kkqA1 LYS 166 HG2 -0.05 0.04 -0.19 -0.04 1.46 1.22 3kkqA1 LYS 166 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 3kkqA1 LYS 166 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 3kkqA1 LYS 166 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 3kkqA1 LYS 166 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3kkqA1 LYS 166 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3kkqA1 THR 167 H -0.13 0.45 -0.36 -0.55 8.28 7.70 3kkqA1 THR 167 HA -0.17 0.03 0.32 -0.75 4.39 3.82 3kkqA1 THR 167 HB -0.26 0.11 0.12 -0.04 4.32 4.24 3kkqA1 THR 167 HG23 -0.40 -0.02 -0.22 -0.04 1.22 0.54 3kkqA1 PHE 168 H -0.18 0.39 -0.13 -0.55 8.34 7.88 3kkqA1 PHE 168 HA -0.30 0.04 0.38 -0.75 4.62 3.99 3kkqA1 PHE 168 HB2 -1.22 0.08 0.09 -0.04 3.15 2.05 3kkqA1 PHE 168 HB3 -0.78 0.01 -0.08 -0.04 3.06 2.17 3kkqA1 PHE 168 HD2 -0.52 0.14 -0.05 -0.04 7.28 6.81 3kkqA1 PHE 168 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.01 3kkqA1 PHE 168 HZ -0.11 -0.06 -0.16 -0.04 7.32 6.96 3kkqA1 HIS 169 H -0.14 0.58 -0.15 -0.55 8.41 8.16 3kkqA1 HIS 169 HA -0.03 0.04 0.39 -0.75 4.63 4.27 3kkqA1 HIS 169 HB2 -0.03 0.04 0.06 -0.04 3.26 3.30 3kkqA1 HIS 169 HB3 -0.03 -0.05 -0.03 -0.04 3.20 3.04 3kkqA1 HIS 169 HD2 -0.00 -0.06 -0.11 -0.04 6.97 6.76 3kkqA1 HIS 169 HE1 0.12 0.02 -0.06 -0.04 7.75 7.79 3kkqA1 ASP 170 H -0.02 0.67 -0.22 -0.55 8.40 8.28 3kkqA1 ASP 170 HA -0.03 -0.00 0.39 -0.75 4.63 4.24 3kkqA1 ASP 170 HB2 -0.08 0.10 0.11 -0.04 2.71 2.80 3kkqA1 ASP 170 HB3 -0.05 -0.03 -0.05 -0.04 2.70 2.53 3kkqA1 LEU 171 H -0.11 0.43 -0.31 -0.55 8.37 7.84 3kkqA1 LEU 171 HA -0.08 0.05 0.41 -0.75 4.35 3.97 3kkqA1 LEU 171 HB2 -0.15 -0.00 -0.03 -0.04 1.64 1.42 3kkqA1 LEU 171 HB3 -0.11 0.10 0.01 -0.04 1.64 1.60 3kkqA1 LEU 171 HG -0.07 0.03 -0.35 -0.04 1.64 1.21 3kkqA1 LEU 171 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3kkqA1 LEU 171 HD23 -0.08 -0.03 -0.45 -0.04 0.89 0.29 3kkqA1 VAL 172 H -0.08 0.42 -0.19 -0.55 8.24 7.84 3kkqA1 VAL 172 HA -0.39 0.03 0.42 -0.75 4.13 3.44 3kkqA1 VAL 172 HB -0.10 0.12 0.11 -0.04 2.12 2.22 3kkqA1 VAL 172 HG13 -0.44 -0.00 -0.16 -0.04 0.97 0.32 3kkqA1 VAL 172 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.82 3kkqA1 ARG 173 H -0.09 0.50 -0.21 -0.55 8.46 8.11 3kkqA1 ARG 173 HA -0.10 0.02 0.37 -0.75 4.34 3.88 3kkqA1 ARG 173 HB2 -0.05 0.09 0.15 -0.04 1.90 2.05 3kkqA1 ARG 173 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 3kkqA1 ARG 173 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.52 3kkqA1 ARG 173 HG3 -0.06 0.14 -0.02 -0.04 1.67 1.70 3kkqA1 ARG 173 HD2 -0.01 -0.04 -0.15 -0.04 3.22 2.98 3kkqA1 ARG 173 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 3kkqA1 VAL 174 H -0.08 0.56 -0.15 -0.55 8.24 8.02 3kkqA1 VAL 174 HA -0.06 0.00 0.41 -0.75 4.13 3.73 3kkqA1 VAL 174 HB -0.08 0.11 0.16 -0.04 2.12 2.27 3kkqA1 VAL 174 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 3kkqA1 VAL 174 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 3kkqA1 ILE 175 H -0.15 0.49 -0.17 -0.55 8.25 7.87 3kkqA1 ILE 175 HA -0.13 0.03 0.44 -0.75 4.18 3.77 3kkqA1 ILE 175 HB -0.34 0.07 0.16 -0.04 1.89 1.73 3kkqA1 ILE 175 HG12 -0.13 0.23 0.04 -0.04 1.49 1.59 3kkqA1 ILE 175 HG13 -0.14 0.05 0.04 -0.04 1.21 1.12 3kkqA1 ILE 175 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3kkqA1 ILE 175 HD13 -0.09 -0.08 -0.25 -0.04 0.88 0.43 3kkqA1 ARG 176 H -0.16 0.57 -0.12 -0.55 8.46 8.19 3kkqA1 ARG 176 HA -0.01 0.02 0.42 -0.75 4.34 4.01 3kkqA1 ARG 176 HB2 -0.08 0.06 0.12 -0.04 1.90 1.96 3kkqA1 ARG 176 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.69 3kkqA1 ARG 176 HG2 0.05 -0.04 0.01 -0.04 1.67 1.66 3kkqA1 ARG 176 HG3 -0.22 0.06 0.01 -0.04 1.67 1.47 3kkqA1 ARG 176 HD2 -0.11 -0.05 -0.19 -0.04 3.22 2.83 3kkqA1 ARG 176 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3kkqA1 GLN 177 H -0.06 0.37 -0.36 -0.55 8.47 7.87 3kkqA1 GLN 177 HA -0.02 0.05 0.54 -0.75 4.36 4.18 3kkqA1 GLN 177 HB2 -0.04 0.07 0.09 -0.04 2.15 2.24 3kkqA1 GLN 177 HB3 -0.02 -0.11 0.08 -0.04 2.02 1.93 3kkqA1 GLN 177 HG2 -0.02 -0.08 -0.01 -0.04 2.40 2.25 3kkqA1 GLN 177 HG3 -0.04 0.06 -0.02 -0.04 2.39 2.35 3kkqA1 GLN 177 HE21 -0.03 -0.09 -0.09 -0.04 6.97 6.72 3kkqA1 GLN 177 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.55 3kkqA1 GLN 178 H -0.05 0.32 -0.34 -0.55 8.47 7.86 3kkqA1 GLN 178 HA -0.03 0.02 0.04 -0.75 4.36 3.63 3kkqA1 GLN 178 HB2 -0.06 -0.08 0.07 -0.04 2.15 2.04 3kkqA1 GLN 178 HB3 -0.08 0.13 0.12 -0.04 2.02 2.14 3kkqA1 GLN 178 HG2 -0.04 0.24 0.11 -0.04 2.40 2.67 3kkqA1 GLN 178 HG3 -0.04 -0.10 0.07 -0.04 2.39 2.29 3kkqA1 GLN 178 HE21 -0.26 0.02 0.09 -0.04 6.97 6.79 3kkqA1 GLN 178 HE22 -0.10 -0.05 0.06 -0.04 7.69 7.55