============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 14 1.040 53.435 17.252 10.022 -99.200 -91.000 TRP6 14 1.020 55.333 16.771 8.698 -99.200 -91.000 PHE 26 1.000 38.080 15.936 21.491 -99.200 -91.000 PHE 35 1.000 57.271 7.885 25.962 -99.200 -91.000 TYR 36 0.840 56.466 14.957 26.282 -99.200 -91.000 HIS 42 0.900 39.888 25.682 21.327 -99.200 -91.000 TYR 45 0.840 37.691 24.232 29.561 -99.200 -91.000 PHE 50 1.000 42.111 14.608 25.626 -99.200 -91.000 HIS 69 0.900 50.412 5.847 20.893 -99.200 -91.000 HIS 77 0.900 50.518 29.327 29.332 -99.200 -91.000 PHE 80 1.000 41.677 28.759 26.744 -99.200 -91.000 TYR 85 0.840 38.672 30.436 22.384 -99.200 -91.000 PHE 87 1.000 48.864 33.868 27.991 -99.200 -91.000 PHE 100 1.000 58.204 9.181 15.829 -99.200 -91.000 TRP 114 1.040 66.217 29.834 10.967 -99.200 -91.000 TRP6 114 1.020 64.761 28.036 10.495 -99.200 -91.000 PHE 130 1.000 41.605 13.026 10.323 -99.200 -91.000 HIS 134 0.900 30.990 22.318 2.491 -99.200 -91.000 TYR 150 0.840 53.467 32.484 8.223 -99.200 -91.000 PHE 162 1.000 35.349 37.803 19.148 -99.200 -91.000 PHE 169 1.000 50.630 31.937 13.006 -99.200 -91.000 TYR 173 0.840 44.245 31.612 0.469 -99.200 -91.000 HIS 189 0.900 50.736 28.044 10.076 -99.200 -91.000 PHE 193 1.000 64.769 27.798 5.311 -99.200 -91.000 TYR 197 0.840 56.634 20.078 4.956 -99.200 -91.000 PHE 198 1.000 62.358 23.559 10.826 -99.200 -91.000 TRP 205 1.040 40.735 32.812 18.205 -99.200 -91.000 TRP6 205 1.020 39.861 34.807 17.252 -99.200 -91.000 TYR 215 0.840 42.824 37.613 6.898 -99.200 -91.000 TYR 218 0.840 46.523 28.967 11.835 -99.200 -91.000 PHE 224 1.000 52.297 30.383 24.367 -99.200 -91.000 TRP 227 1.040 54.081 26.446 29.274 -99.200 -91.000 TRP6 227 1.020 52.778 24.909 28.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqbA1 ILE 16 HA 0.01 -0.16 0.05 -0.75 4.18 3.33 3kqbA1 ILE 16 HB -0.03 0.01 -0.19 -0.04 1.89 1.64 3kqbA1 ILE 16 HG12 -0.01 -0.03 -0.24 -0.04 1.49 1.17 3kqbA1 ILE 16 HG13 -0.02 0.01 -0.41 -0.04 1.21 0.75 3kqbA1 ILE 16 HG23 -0.00 0.02 -0.61 -0.04 0.93 0.30 3kqbA1 ILE 16 HD13 0.04 -0.05 -0.37 -0.04 0.88 0.46 3kqbA1 VAL 17 H -0.01 0.76 0.12 -0.55 8.24 8.55 3kqbA1 VAL 17 HA -0.13 0.26 0.66 -0.75 4.13 4.16 3kqbA1 VAL 17 HB -0.01 -0.25 0.00 -0.04 2.12 1.83 3kqbA1 VAL 17 HG13 -0.05 0.07 -0.05 -0.04 0.97 0.89 3kqbA1 VAL 17 HG23 -0.03 -0.02 -0.54 -0.04 0.95 0.33 3kqbA1 GLY 18 H -0.10 0.18 0.17 -0.55 8.43 8.13 3kqbA1 GLY 18 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 3kqbA1 GLY 18 HA3 -0.03 -0.02 0.54 -0.51 4.01 3.99 3kqbA1 GLY 19 H -0.02 0.00 0.14 -0.55 8.43 8.01 3kqbA1 GLY 19 HA2 0.00 -0.09 0.38 -0.51 4.01 3.79 3kqbA1 GLY 19 HA3 -0.00 0.23 0.52 -0.51 4.01 4.24 3kqbA1 GLN 20 H -0.02 0.73 0.39 -0.55 8.47 9.03 3kqbA1 GLN 20 HA -0.02 0.11 0.81 -0.75 4.36 4.51 3kqbA1 GLN 20 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 3kqbA1 GLN 20 HB3 -0.02 0.10 0.01 -0.04 2.02 2.06 3kqbA1 GLN 20 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 3kqbA1 GLN 20 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 3kqbA1 GLN 20 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.78 3kqbA1 GLN 20 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 3kqbA1 GLU 21 H -0.04 0.08 0.13 -0.55 8.60 8.23 3kqbA1 GLU 21 HA -0.08 0.23 0.54 -0.75 4.29 4.23 3kqbA1 GLU 21 HB2 -0.04 -0.07 0.12 -0.04 2.09 2.06 3kqbA1 GLU 21 HB3 -0.05 -0.02 -0.22 -0.04 1.99 1.66 3kqbA1 GLU 21 HG2 -0.07 0.16 0.03 -0.04 2.34 2.42 3kqbA1 GLU 21 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.22 3kqbA1 CYS 22 H -0.12 0.72 0.24 -0.55 8.50 8.80 3kqbA1 CYS 22 HA -0.09 0.01 0.54 -0.75 4.58 4.29 3kqbA1 CYS 22 HB2 -0.16 0.06 0.08 -0.04 2.97 2.91 3kqbA1 CYS 22 HB3 -0.15 -0.08 -0.08 -0.04 2.97 2.62 3kqbA1 LYS 23 H -0.07 0.12 0.07 -0.55 8.42 7.99 3kqbA1 LYS 23 HA -0.05 0.10 0.43 -0.75 4.32 4.05 3kqbA1 LYS 23 HB2 -0.05 0.02 0.02 -0.04 1.87 1.81 3kqbA1 LYS 23 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 3kqbA1 LYS 23 HG2 -0.04 0.11 -0.02 -0.04 1.46 1.47 3kqbA1 LYS 23 HG3 -0.03 -0.00 -0.00 -0.04 1.46 1.39 3kqbA1 LYS 23 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 3kqbA1 LYS 23 HD3 -0.04 0.02 -0.28 -0.04 1.68 1.34 3kqbA1 LYS 23 HE2 -0.03 0.05 -0.07 -0.04 2.99 2.90 3kqbA1 LYS 23 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3kqbA1 ASP 24 H -0.05 0.12 0.10 -0.55 8.40 8.02 3kqbA1 ASP 24 HA -0.07 0.03 0.37 -0.75 4.63 4.21 3kqbA1 ASP 24 HB2 -0.04 0.00 0.15 -0.04 2.71 2.79 3kqbA1 ASP 24 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 3kqbA1 GLY 25 H -0.11 0.16 0.15 -0.55 8.43 8.07 3kqbA1 GLY 25 HA2 -0.17 -0.11 0.36 -0.51 4.01 3.58 3kqbA1 GLY 25 HA3 -0.12 0.10 0.41 -0.51 4.01 3.90 3kqbA1 GLU 26 H -0.17 0.52 -0.30 -0.55 8.60 8.10 3kqbA1 GLU 26 HA -0.22 0.15 0.53 -0.75 4.29 4.00 3kqbA1 GLU 26 HB2 -0.14 0.08 -0.01 -0.04 2.09 1.98 3kqbA1 GLU 26 HB3 -0.13 -0.01 -0.09 -0.04 1.99 1.71 3kqbA1 GLU 26 HG2 -0.07 0.02 -0.07 -0.04 2.34 2.18 3kqbA1 GLU 26 HG3 -0.08 0.08 -0.25 -0.04 2.34 2.05 3kqbA1 CYS 27 H -0.36 0.09 -0.25 -0.55 8.50 7.43 3kqbA1 CYS 27 HA -0.79 0.16 0.67 -0.75 4.58 3.86 3kqbA1 CYS 27 HB2 -0.24 0.04 0.07 -0.04 2.97 2.80 3kqbA1 CYS 27 HB3 -0.20 0.00 0.08 -0.04 2.97 2.81 3kqbA1 PRO 28 HA -0.35 0.27 0.29 -0.51 4.44 4.14 3kqbA1 PRO 28 HB2 -0.30 0.02 -0.24 -0.04 2.28 1.71 3kqbA1 PRO 28 HB3 -0.35 -0.16 -0.08 -0.04 2.02 1.39 3kqbA1 PRO 28 HG2 -1.25 0.08 -0.15 -0.04 2.03 0.68 3kqbA1 PRO 28 HG3 -0.60 0.09 -0.08 -0.04 2.03 1.40 3kqbA1 PRO 28 HD2 -2.27 0.17 -0.24 -0.04 3.68 1.30 3kqbA1 PRO 28 HD3 -0.78 0.22 -0.52 -0.04 3.65 2.53 3kqbA1 TRP 29 H -1.63 0.02 -0.42 -0.55 7.97 5.40 3kqbA1 TRP 29 HA -0.03 0.29 0.69 -0.75 4.62 4.82 3kqbA1 TRP 29 HB2 -0.00 -0.10 0.18 -0.04 3.23 3.26 3kqbA1 TRP 29 HB3 -0.05 0.07 -0.01 -0.04 3.23 3.20 3kqbA1 TRP 29 HD1 -0.02 0.03 -0.18 -0.04 7.22 7.01 3kqbA1 TRP 29 HE1 -0.13 0.02 -0.08 -0.04 10.20 9.97 3kqbA1 TRP 29 HE3 -0.11 0.16 -0.51 -0.04 7.59 7.09 3kqbA1 TRP 29 HZ2 -0.86 0.03 -0.04 -0.04 7.44 6.53 3kqbA1 TRP 29 HZ3 -0.09 0.03 -0.07 -0.04 7.13 6.96 3kqbA1 TRP 29 HH2 -0.42 0.00 -0.04 -0.04 7.19 6.69 3kqbA1 GLN 30 H -0.17 0.31 -0.27 -0.55 8.47 7.80 3kqbA1 GLN 30 HA 0.15 0.11 0.68 -0.75 4.36 4.55 3kqbA1 GLN 30 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.14 3kqbA1 GLN 30 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 3kqbA1 GLN 30 HG2 0.11 -0.05 -0.06 -0.04 2.40 2.37 3kqbA1 GLN 30 HG3 0.19 0.09 -0.24 -0.04 2.39 2.39 3kqbA1 GLN 30 HE21 0.12 -0.04 0.19 -0.04 6.97 7.19 3kqbA1 GLN 30 HE22 0.17 0.28 0.20 -0.04 7.69 8.30 3kqbA1 ALA 31 H 0.10 0.53 0.43 -0.55 8.40 8.92 3kqbA1 ALA 31 HA 0.06 0.25 0.87 -0.75 4.34 4.76 3kqbA1 ALA 31 HB3 0.06 -0.04 -0.15 -0.04 1.41 1.23 3kqbA1 LEU 32 H -0.01 0.73 0.31 -0.55 8.37 8.85 3kqbA1 LEU 32 HA -0.08 0.19 0.99 -0.75 4.35 4.70 3kqbA1 LEU 32 HB2 -0.23 0.01 -0.10 -0.04 1.64 1.28 3kqbA1 LEU 32 HB3 -0.19 -0.05 0.08 -0.04 1.64 1.45 3kqbA1 LEU 32 HG -0.24 0.03 -0.35 -0.04 1.64 1.04 3kqbA1 LEU 32 HD13 -0.23 0.02 -0.00 -0.04 0.93 0.68 3kqbA1 LEU 32 HD23 -0.67 -0.02 -0.11 -0.04 0.89 0.05 3kqbA1 LEU 33 H -0.30 0.83 0.32 -0.55 8.37 8.68 3kqbA1 LEU 33 HA -0.12 0.26 0.73 -0.75 4.35 4.46 3kqbA1 LEU 33 HB2 -1.22 -0.16 0.15 -0.04 1.64 0.37 3kqbA1 LEU 33 HB3 -0.85 0.02 -0.06 -0.04 1.64 0.70 3kqbA1 LEU 33 HG -0.33 0.13 -0.33 -0.04 1.64 1.08 3kqbA1 LEU 33 HD13 -0.55 -0.02 -0.18 -0.04 0.93 0.13 3kqbA1 LEU 33 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.48 3kqbA1 ILE 34 H 0.07 0.66 0.27 -0.55 8.25 8.70 3kqbA1 ILE 34 HA 0.10 0.22 0.63 -0.75 4.18 4.38 3kqbA1 ILE 34 HB 0.05 -0.02 -0.29 -0.04 1.89 1.59 3kqbA1 ILE 34 HG12 0.04 0.07 -0.23 -0.04 1.49 1.32 3kqbA1 ILE 34 HG13 0.09 -0.13 -0.04 -0.04 1.21 1.10 3kqbA1 ILE 34 HG23 -0.08 0.00 -0.43 -0.04 0.93 0.38 3kqbA1 ILE 34 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 3kqbA1 ASN 35 H 0.30 0.45 0.11 -0.55 8.53 8.84 3kqbA1 ASN 35 HA 0.26 0.27 0.68 -0.75 4.76 5.21 3kqbA1 ASN 35 HB2 0.00 -0.12 0.24 -0.04 2.88 2.96 3kqbA1 ASN 35 HB3 -0.09 0.11 0.07 -0.04 2.79 2.85 3kqbA1 ASN 35 HD21 0.04 0.01 -0.00 -0.04 7.03 7.04 3kqbA1 ASN 35 HD22 -0.06 0.10 0.03 -0.04 7.74 7.77 3kqbA1 GLU 36 H 0.05 0.18 0.21 -0.55 8.60 8.51 3kqbA1 GLU 36 HA 0.04 0.10 0.36 -0.75 4.29 4.04 3kqbA1 GLU 36 HB2 0.02 0.05 -0.00 -0.04 2.09 2.11 3kqbA1 GLU 36 HB3 0.02 0.03 0.12 -0.04 1.99 2.13 3kqbA1 GLU 36 HG2 0.02 -0.11 0.23 -0.04 2.34 2.44 3kqbA1 GLU 36 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 3kqbA1 GLU 37 H 0.04 0.04 -0.20 -0.55 8.60 7.93 3kqbA1 GLU 37 HA 0.02 0.13 0.41 -0.75 4.29 4.09 3kqbA1 GLU 37 HB2 0.03 -0.05 0.03 -0.04 2.09 2.06 3kqbA1 GLU 37 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 3kqbA1 GLU 37 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 3kqbA1 GLU 37 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 3kqbA1 ASN 38 H 0.05 0.45 -0.69 -0.55 8.53 7.80 3kqbA1 ASN 38 HA 0.04 0.07 0.13 -0.75 4.76 4.24 3kqbA1 ASN 38 HB2 0.02 0.01 -0.18 -0.04 2.88 2.69 3kqbA1 ASN 38 HB3 0.01 0.10 0.09 -0.04 2.79 2.95 3kqbA1 ASN 38 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.88 3kqbA1 ASN 38 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 3kqbA1 GLU 39 H 0.07 -0.03 -0.28 -0.55 8.60 7.81 3kqbA1 GLU 39 HA 0.01 0.22 0.97 -0.75 4.29 4.74 3kqbA1 GLU 39 HB2 0.05 0.11 -0.02 -0.04 2.09 2.19 3kqbA1 GLU 39 HB3 0.03 0.07 -0.06 -0.04 1.99 1.99 3kqbA1 GLU 39 HG2 0.05 -0.09 -0.16 -0.04 2.34 2.10 3kqbA1 GLU 39 HG3 0.08 -0.06 -0.01 -0.04 2.34 2.31 3kqbA1 GLY 40 H -0.04 0.16 0.10 -0.55 8.43 8.09 3kqbA1 GLY 40 HA2 -0.11 0.28 0.53 -0.51 4.01 4.21 3kqbA1 GLY 40 HA3 -0.13 0.03 0.29 -0.51 4.01 3.69 3kqbA1 PHE 41 H -0.43 0.40 0.41 -0.55 8.34 8.16 3kqbA1 PHE 41 HA 0.00 0.16 0.88 -0.75 4.62 4.90 3kqbA1 PHE 41 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 3kqbA1 PHE 41 HB3 -0.01 0.03 -0.10 -0.04 3.06 2.95 3kqbA1 PHE 41 HD2 -0.05 -0.01 -0.16 -0.04 7.28 7.02 3kqbA1 PHE 41 HE2 -0.15 0.08 -0.37 -0.04 7.38 6.88 3kqbA1 PHE 41 HZ -0.69 0.01 -0.25 -0.04 7.32 6.35 3kqbA1 CYS 42 H -0.59 0.17 0.37 -0.55 8.50 7.90 3kqbA1 CYS 42 HA -0.08 0.15 0.66 -0.75 4.58 4.55 3kqbA1 CYS 42 HB2 -0.64 -0.10 -0.07 -0.04 2.97 2.11 3kqbA1 CYS 42 HB3 -0.26 0.17 0.01 -0.04 2.97 2.86 3kqbA1 GLY 43 H -0.05 0.64 0.12 -0.55 8.43 8.61 3kqbA1 GLY 43 HA2 -0.01 0.19 0.94 -0.51 4.01 4.62 3kqbA1 GLY 43 HA3 0.04 -0.01 0.39 -0.51 4.01 3.91 3kqbA1 GLY 44 H 0.05 0.43 0.39 -0.55 8.43 8.76 3kqbA1 GLY 44 HA2 0.04 0.40 0.74 -0.51 4.01 4.68 3kqbA1 GLY 44 HA3 0.04 -0.09 0.22 -0.51 4.01 3.66 3kqbA1 THR 45 H 0.10 0.74 0.44 -0.55 8.28 9.00 3kqbA1 THR 45 HA 0.17 0.33 1.12 -0.75 4.39 5.26 3kqbA1 THR 45 HB 0.12 -0.09 0.11 -0.04 4.32 4.41 3kqbA1 THR 45 HG23 0.11 0.02 -0.02 -0.04 1.22 1.29 3kqbA1 ILE 46 H 0.20 0.72 0.31 -0.55 8.25 8.93 3kqbA1 ILE 46 HA 0.14 0.10 0.70 -0.75 4.18 4.36 3kqbA1 ILE 46 HB 0.17 0.03 0.16 -0.04 1.89 2.21 3kqbA1 ILE 46 HG12 0.09 -0.03 -0.11 -0.04 1.49 1.40 3kqbA1 ILE 46 HG13 0.11 0.05 -0.21 -0.04 1.21 1.12 3kqbA1 ILE 46 HG23 0.21 -0.01 -0.25 -0.04 0.93 0.84 3kqbA1 ILE 46 HD13 0.10 0.02 -0.02 -0.04 0.88 0.94 3kqbA1 LEU 47 H 0.17 0.68 0.45 -0.55 8.37 9.13 3kqbA1 LEU 47 HA 0.10 0.21 0.88 -0.75 4.35 4.78 3kqbA1 LEU 47 HB2 0.19 -0.00 -0.03 -0.04 1.64 1.75 3kqbA1 LEU 47 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 3kqbA1 LEU 47 HG 0.14 0.06 -0.12 -0.04 1.64 1.68 3kqbA1 LEU 47 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 3kqbA1 LEU 47 HD23 0.10 0.00 -0.14 -0.04 0.89 0.81 3kqbA1 SER 48 H 0.22 0.46 0.32 -0.55 8.46 8.92 3kqbA1 SER 48 HA 0.29 0.14 0.40 -0.75 4.49 4.57 3kqbA1 SER 48 HB2 0.24 -0.07 0.21 -0.04 3.95 4.29 3kqbA1 SER 48 HB3 0.19 0.22 0.05 -0.04 3.93 4.36 3kqbA1 GLU 49 H 0.17 0.18 0.16 -0.55 8.60 8.57 3kqbA1 GLU 49 HA -0.20 0.14 0.42 -0.75 4.29 3.90 3kqbA1 GLU 49 HB2 -0.54 0.10 0.16 -0.04 2.09 1.77 3kqbA1 GLU 49 HB3 -0.53 0.04 0.14 -0.04 1.99 1.60 3kqbA1 GLU 49 HG2 0.01 -0.09 0.14 -0.04 2.34 2.37 3kqbA1 GLU 49 HG3 -0.40 0.03 -0.07 -0.04 2.34 1.86 3kqbA1 PHE 50 H 0.16 -0.00 -0.16 -0.55 8.34 7.78 3kqbA1 PHE 50 HA -0.17 0.24 0.85 -0.75 4.62 4.79 3kqbA1 PHE 50 HB2 -0.17 -0.03 0.04 -0.04 3.15 2.95 3kqbA1 PHE 50 HB3 -0.55 0.03 0.06 -0.04 3.06 2.56 3kqbA1 PHE 50 HD2 -0.08 0.06 -0.10 -0.04 7.28 7.12 3kqbA1 PHE 50 HE2 -0.04 0.06 -0.19 -0.04 7.38 7.17 3kqbA1 PHE 50 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 3kqbA1 TYR 51 H 0.22 0.02 -0.12 -0.55 8.29 7.86 3kqbA1 TYR 51 HA 0.10 0.49 1.28 -0.75 4.56 5.67 3kqbA1 TYR 51 HB2 0.10 -0.10 -0.01 -0.04 3.06 3.01 3kqbA1 TYR 51 HB3 0.08 0.04 -0.10 -0.04 2.98 2.96 3kqbA1 TYR 51 HD2 0.08 -0.05 -0.17 -0.04 7.15 6.96 3kqbA1 TYR 51 HE2 0.00 0.05 -0.06 -0.04 6.85 6.81 3kqbA1 ILE 52 H 0.20 0.64 0.38 -0.55 8.25 8.92 3kqbA1 ILE 52 HA 0.14 0.28 0.98 -0.75 4.18 4.83 3kqbA1 ILE 52 HB 0.12 -0.06 0.04 -0.04 1.89 1.94 3kqbA1 ILE 52 HG12 0.06 -0.01 -0.32 -0.04 1.49 1.17 3kqbA1 ILE 52 HG13 0.06 -0.01 -0.21 -0.04 1.21 1.01 3kqbA1 ILE 52 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.70 3kqbA1 ILE 52 HD13 0.05 0.03 -0.23 -0.04 0.88 0.69 3kqbA1 LEU 53 H 0.13 0.71 0.40 -0.55 8.37 9.06 3kqbA1 LEU 53 HA 0.15 0.19 1.00 -0.75 4.35 4.94 3kqbA1 LEU 53 HB2 0.14 -0.03 0.06 -0.04 1.64 1.77 3kqbA1 LEU 53 HB3 0.12 -0.03 0.19 -0.04 1.64 1.88 3kqbA1 LEU 53 HG 0.11 0.07 -0.07 -0.04 1.64 1.71 3kqbA1 LEU 53 HD13 0.19 0.03 0.02 -0.04 0.93 1.12 3kqbA1 LEU 53 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 3kqbA1 THR 54 H 0.09 0.66 0.37 -0.55 8.28 8.85 3kqbA1 THR 54 HA 0.02 0.40 0.75 -0.75 4.39 4.80 3kqbA1 THR 54 HB 0.01 0.00 -0.23 -0.04 4.32 4.07 3kqbA1 THR 54 HG23 -0.00 0.01 -0.29 -0.04 1.22 0.90 3kqbA1 ALA 55 H -0.11 0.21 0.20 -0.55 8.40 8.14 3kqbA1 ALA 55 HA -0.10 0.25 0.61 -0.75 4.34 4.35 3kqbA1 ALA 55 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 3kqbA1 ALA 56 H -0.26 0.12 -0.25 -0.55 8.40 7.46 3kqbA1 ALA 56 HA -0.19 0.12 0.27 -0.75 4.34 3.78 3kqbA1 ALA 56 HB3 -0.46 0.08 0.10 -0.04 1.41 1.09 3kqbA1 HIS 57 H -0.53 0.08 -0.19 -0.55 8.41 7.23 3kqbA1 HIS 57 HA -0.16 0.10 0.27 -0.75 4.63 4.09 3kqbA1 HIS 57 HB2 -0.11 0.04 0.04 -0.04 3.26 3.20 3kqbA1 HIS 57 HB3 -0.65 -0.03 0.03 -0.04 3.20 2.51 3kqbA1 HIS 57 HD2 0.13 -0.00 -0.22 -0.04 6.97 6.83 3kqbA1 HIS 57 HE1 0.14 0.17 0.13 -0.04 7.75 8.15 3kqbA1 CYS 58 H -0.49 0.21 -0.59 -0.55 8.50 7.07 3kqbA1 CYS 58 HA -0.10 0.07 0.46 -0.75 4.58 4.25 3kqbA1 CYS 58 HB2 -0.25 0.27 0.01 -0.04 2.97 2.96 3kqbA1 CYS 58 HB3 -0.15 0.01 -0.10 -0.04 2.97 2.70 3kqbA1 LEU 59 H -0.17 0.42 -0.27 -0.55 8.37 7.80 3kqbA1 LEU 59 HA -0.09 0.10 0.40 -0.75 4.35 4.00 3kqbA1 LEU 59 HB2 -0.22 0.06 0.02 -0.04 1.64 1.45 3kqbA1 LEU 59 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 3kqbA1 LEU 59 HG -0.11 0.06 0.03 -0.04 1.64 1.58 3kqbA1 LEU 59 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3kqbA1 LEU 59 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.76 3kqbA1 TYR 60 H 0.07 0.23 -0.61 -0.55 8.29 7.42 3kqbA1 TYR 60 HA 0.02 0.15 0.62 -0.75 4.56 4.59 3kqbA1 TYR 60 HB2 0.05 0.19 0.04 -0.04 3.06 3.30 3kqbA1 TYR 60 HB3 0.04 -0.03 0.02 -0.04 2.98 2.96 3kqbA1 TYR 60 HD2 0.05 0.01 -0.02 -0.04 7.15 7.15 3kqbA1 TYR 60 HE2 0.18 -0.03 -0.08 -0.04 6.85 6.88 3kqbA1 GLN 61 H 0.00 0.35 -0.26 -0.55 8.47 8.02 3kqbA1 GLN 61 HA -0.04 0.07 0.49 -0.75 4.36 4.12 3kqbA1 GLN 61 HB2 -0.34 0.10 -0.00 -0.04 2.15 1.86 3kqbA1 GLN 61 HB3 -0.14 -0.05 0.10 -0.04 2.02 1.89 3kqbA1 GLN 61 HG2 0.10 0.00 0.15 -0.04 2.40 2.62 3kqbA1 GLN 61 HG3 0.21 -0.01 0.04 -0.04 2.39 2.58 3kqbA1 GLN 61 HE21 0.23 -0.05 -0.03 -0.04 6.97 7.08 3kqbA1 GLN 61 HE22 0.37 0.11 -0.07 -0.04 7.69 8.05 3kqbA1 ALA 61 H -0.18 0.32 -0.43 -0.55 8.40 7.57 3kqbA1 ALA 61 HA -0.17 0.03 0.47 -0.75 4.34 3.91 3kqbA1 ALA 61 HB3 -0.47 0.02 -0.17 -0.04 1.41 0.75 3kqbA1 LYS 62 H -0.01 0.05 0.09 -0.55 8.42 8.00 3kqbA1 LYS 62 HA 0.04 0.15 0.48 -0.75 4.32 4.24 3kqbA1 ARG 63 H 0.05 0.05 0.10 -0.55 8.46 8.10 3kqbA1 ARG 63 HA -0.03 0.22 0.81 -0.75 4.34 4.58 3kqbA1 ARG 63 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.85 3kqbA1 ARG 63 HB3 0.02 -0.08 0.09 -0.04 1.80 1.79 3kqbA1 ARG 63 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 3kqbA1 ARG 63 HG3 -0.05 0.06 0.06 -0.04 1.67 1.69 3kqbA1 ARG 63 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3kqbA1 ARG 63 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3kqbA1 PHE 64 H -0.27 0.30 0.12 -0.55 8.34 7.93 3kqbA1 PHE 64 HA 0.11 0.17 0.67 -0.75 4.62 4.82 3kqbA1 PHE 64 HB2 0.34 0.07 -0.09 -0.04 3.15 3.43 3kqbA1 PHE 64 HB3 0.24 -0.04 -0.34 -0.04 3.06 2.88 3kqbA1 PHE 64 HD2 0.08 0.10 -0.38 -0.04 7.28 7.04 3kqbA1 PHE 64 HE2 0.04 0.02 -0.16 -0.04 7.38 7.24 3kqbA1 PHE 64 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.13 3kqbA1 LYS 65 H 0.25 0.63 0.27 -0.55 8.42 9.02 3kqbA1 LYS 65 HA 0.05 0.13 0.88 -0.75 4.32 4.63 3kqbA1 LYS 65 HB2 0.07 0.03 -0.02 -0.04 1.87 1.90 3kqbA1 LYS 65 HB3 0.05 0.01 -0.00 -0.04 1.79 1.81 3kqbA1 LYS 65 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3kqbA1 LYS 65 HG3 0.01 -0.06 -0.36 -0.04 1.46 1.02 3kqbA1 LYS 65 HD2 0.02 0.03 -0.14 -0.04 1.69 1.56 3kqbA1 LYS 65 HD3 -0.00 -0.01 -0.18 -0.04 1.68 1.45 3kqbA1 LYS 65 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.82 3kqbA1 LYS 65 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 3kqbA1 VAL 66 H 0.10 0.74 0.32 -0.55 8.24 8.84 3kqbA1 VAL 66 HA 0.07 0.27 1.03 -0.75 4.13 4.75 3kqbA1 VAL 66 HB 0.10 -0.00 0.03 -0.04 2.12 2.21 3kqbA1 VAL 66 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.69 3kqbA1 VAL 66 HG23 0.16 -0.01 -0.29 -0.04 0.95 0.76 3kqbA1 ARG 67 H -0.00 0.84 0.33 -0.55 8.46 9.08 3kqbA1 ARG 67 HA 0.05 0.27 1.00 -0.75 4.34 4.91 3kqbA1 ARG 67 HB2 -0.04 -0.02 -0.02 -0.04 1.90 1.78 3kqbA1 ARG 67 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.68 3kqbA1 ARG 67 HG2 -0.01 0.08 -0.05 -0.04 1.67 1.65 3kqbA1 ARG 67 HG3 -0.01 -0.03 -0.12 -0.04 1.67 1.47 3kqbA1 ARG 67 HD2 -0.13 -0.04 -0.13 -0.04 3.22 2.89 3kqbA1 ARG 67 HD3 -0.05 -0.01 -0.12 -0.04 3.22 3.00 3kqbA1 VAL 68 H 0.07 0.63 0.38 -0.55 8.24 8.77 3kqbA1 VAL 68 HA 0.04 0.23 0.91 -0.75 4.13 4.56 3kqbA1 VAL 68 HB 0.04 0.06 0.16 -0.04 2.12 2.34 3kqbA1 VAL 68 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 3kqbA1 VAL 68 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 3kqbA1 GLY 69 H 0.02 0.37 0.21 -0.55 8.43 8.48 3kqbA1 GLY 69 HA2 -0.00 0.26 0.26 -0.51 4.01 4.02 3kqbA1 GLY 69 HA3 0.02 0.11 0.19 -0.51 4.01 3.82 3kqbA1 ASP 70 H 0.05 0.08 -0.62 -0.55 8.40 7.36 3kqbA1 ASP 70 HA 0.05 0.05 0.59 -0.75 4.63 4.57 3kqbA1 ASP 70 HB2 -0.01 0.04 -0.18 -0.04 2.71 2.53 3kqbA1 ASP 70 HB3 0.02 0.02 -0.16 -0.04 2.70 2.54 3kqbA1 ARG 71 H 0.10 0.00 0.18 -0.55 8.46 8.19 3kqbA1 ARG 71 HA 0.08 0.20 0.83 -0.75 4.34 4.70 3kqbA1 ARG 71 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3kqbA1 ARG 71 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 3kqbA1 ARG 71 HG2 -0.07 0.05 -0.03 -0.04 1.67 1.59 3kqbA1 ARG 71 HG3 -0.03 0.04 -0.28 -0.04 1.67 1.35 3kqbA1 ARG 71 HD2 -0.08 0.32 -0.09 -0.04 3.22 3.33 3kqbA1 ARG 71 HD3 -0.09 -0.12 -0.21 -0.04 3.22 2.75 3kqbA1 ASN 72 H 0.11 0.02 0.16 -0.55 8.53 8.28 3kqbA1 ASN 72 HA 0.15 0.41 0.96 -0.75 4.76 5.52 3kqbA1 ASN 72 HB2 0.04 0.06 -0.03 -0.04 2.88 2.90 3kqbA1 ASN 72 HB3 0.04 0.01 0.18 -0.04 2.79 2.98 3kqbA1 ASN 72 HD21 0.02 0.02 -0.03 -0.04 7.03 7.01 3kqbA1 ASN 72 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 3kqbA1 THR 73 H 0.16 0.77 0.25 -0.55 8.28 8.91 3kqbA1 THR 73 HA -0.02 0.07 0.39 -0.75 4.39 4.08 3kqbA1 THR 73 HB -0.05 0.03 0.10 -0.04 4.32 4.36 3kqbA1 THR 73 HG23 -0.21 0.02 -0.05 -0.04 1.22 0.94 3kqbA1 GLU 74 H 0.04 0.01 -0.29 -0.55 8.60 7.81 3kqbA1 GLU 74 HA 0.01 0.14 0.55 -0.75 4.29 4.24 3kqbA1 GLU 74 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 3kqbA1 GLU 74 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 3kqbA1 GLU 74 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.26 3kqbA1 GLU 74 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 3kqbA1 GLN 75 H 0.02 0.12 -0.16 -0.55 8.47 7.91 3kqbA1 GLN 75 HA 0.01 0.14 0.85 -0.75 4.36 4.61 3kqbA1 GLN 75 HB2 0.02 -0.05 0.07 -0.04 2.15 2.14 3kqbA1 GLN 75 HB3 0.01 0.07 -0.15 -0.04 2.02 1.91 3kqbA1 GLN 75 HG2 0.01 -0.08 -0.16 -0.04 2.40 2.13 3kqbA1 GLN 75 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 3kqbA1 GLN 75 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 3kqbA1 GLN 75 HE22 0.01 -0.05 -0.12 -0.04 7.69 7.49 3kqbA1 GLU 76 H 0.00 0.15 0.09 -0.55 8.60 8.30 3kqbA1 GLU 76 HA 0.00 0.04 0.49 -0.75 4.29 4.07 3kqbA1 GLU 76 HB2 -0.00 0.00 0.14 -0.04 2.09 2.19 3kqbA1 GLU 76 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.12 3kqbA1 GLU 76 HG2 -0.00 0.09 0.00 -0.04 2.34 2.38 3kqbA1 GLU 76 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.32 3kqbA1 GLU 77 H 0.00 0.11 0.18 -0.55 8.60 8.36 3kqbA1 GLU 77 HA 0.00 0.11 0.55 -0.75 4.29 4.19 3kqbA1 GLU 77 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3kqbA1 GLU 77 HB3 0.00 -0.08 0.22 -0.04 1.99 2.09 3kqbA1 GLU 77 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3kqbA1 GLU 77 HG3 0.01 0.31 0.05 -0.04 2.34 2.68 3kqbA1 GLY 78 H 0.00 0.25 0.18 -0.55 8.43 8.32 3kqbA1 GLY 78 HA2 -0.00 0.15 0.77 -0.51 4.01 4.42 3kqbA1 GLY 78 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 3kqbA1 GLY 79 H 0.00 0.22 0.05 -0.55 8.43 8.16 3kqbA1 GLY 79 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 3kqbA1 GLY 79 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 3kqbA1 GLU 80 H 0.01 -0.06 -0.59 -0.55 8.60 7.42 3kqbA1 GLU 80 HA 0.02 0.28 0.46 -0.75 4.29 4.30 3kqbA1 GLU 80 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.92 3kqbA1 GLU 80 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.85 3kqbA1 GLU 80 HG2 0.00 0.01 -0.20 -0.04 2.34 2.12 3kqbA1 GLU 80 HG3 0.01 0.07 -0.24 -0.04 2.34 2.14 3kqbA1 ALA 81 H 0.05 0.49 0.27 -0.55 8.40 8.66 3kqbA1 ALA 81 HA -0.01 0.09 0.75 -0.75 4.34 4.42 3kqbA1 ALA 81 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 3kqbA1 VAL 82 H -0.07 0.18 0.15 -0.55 8.24 7.96 3kqbA1 VAL 82 HA 0.05 0.25 0.89 -0.75 4.13 4.56 3kqbA1 VAL 82 HB -0.04 -0.02 0.08 -0.04 2.12 2.09 3kqbA1 VAL 82 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 3kqbA1 VAL 82 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.77 3kqbA1 HIS 83 H 0.13 0.71 0.33 -0.55 8.41 9.04 3kqbA1 HIS 83 HA -0.02 0.10 0.90 -0.75 4.63 4.85 3kqbA1 HIS 83 HB2 -0.00 0.04 0.08 -0.04 3.26 3.34 3kqbA1 HIS 83 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.15 3kqbA1 HIS 83 HD2 -0.02 0.07 -0.41 -0.04 6.97 6.57 3kqbA1 HIS 83 HE1 -0.12 0.28 -0.46 -0.04 7.75 7.40 3kqbA1 GLU 84 H 0.01 0.14 0.19 -0.55 8.60 8.39 3kqbA1 GLU 84 HA -0.01 0.11 0.72 -0.75 4.29 4.36 3kqbA1 GLU 84 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 3kqbA1 GLU 84 HB3 -0.03 0.12 0.01 -0.04 1.99 2.05 3kqbA1 GLU 84 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.27 3kqbA1 GLU 84 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 3kqbA1 VAL 85 H -0.09 0.23 0.20 -0.55 8.24 8.03 3kqbA1 VAL 85 HA -0.01 0.12 0.71 -0.75 4.13 4.19 3kqbA1 VAL 85 HB -0.26 0.02 0.06 -0.04 2.12 1.91 3kqbA1 VAL 85 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.56 3kqbA1 VAL 85 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 3kqbA1 GLU 86 H -0.02 0.57 0.31 -0.55 8.60 8.92 3kqbA1 GLU 86 HA -0.03 0.09 0.72 -0.75 4.29 4.31 3kqbA1 GLU 86 HB2 -0.02 -0.03 -0.21 -0.04 2.09 1.79 3kqbA1 GLU 86 HB3 -0.04 0.02 -0.04 -0.04 1.99 1.88 3kqbA1 GLU 86 HG2 -0.03 -0.02 -0.10 -0.04 2.34 2.15 3kqbA1 GLU 86 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3kqbA1 VAL 87 H -0.02 0.39 0.24 -0.55 8.24 8.30 3kqbA1 VAL 87 HA -0.01 0.19 0.96 -0.75 4.13 4.51 3kqbA1 VAL 87 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 3kqbA1 VAL 87 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 3kqbA1 VAL 87 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.78 3kqbA1 VAL 88 H 0.01 0.24 0.14 -0.55 8.24 8.09 3kqbA1 VAL 88 HA 0.09 0.16 0.87 -0.75 4.13 4.50 3kqbA1 VAL 88 HB 0.04 -0.00 0.14 -0.04 2.12 2.26 3kqbA1 VAL 88 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 3kqbA1 VAL 88 HG23 0.00 0.02 -0.13 -0.04 0.95 0.81 3kqbA1 ILE 89 H 0.12 0.81 0.24 -0.55 8.25 8.86 3kqbA1 ILE 89 HA 0.07 0.14 0.91 -0.75 4.18 4.55 3kqbA1 ILE 89 HB -0.01 -0.04 0.23 -0.04 1.89 2.03 3kqbA1 ILE 89 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.37 3kqbA1 ILE 89 HG13 0.03 -0.09 -0.46 -0.04 1.21 0.66 3kqbA1 ILE 89 HG23 -0.18 -0.01 -0.03 -0.04 0.93 0.67 3kqbA1 ILE 89 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 3kqbA1 LYS 90 H 0.14 0.25 0.05 -0.55 8.42 8.30 3kqbA1 LYS 90 HA 0.21 0.10 0.86 -0.75 4.32 4.74 3kqbA1 LYS 90 HB2 0.07 0.01 -0.03 -0.04 1.87 1.87 3kqbA1 LYS 90 HB3 0.09 0.01 0.01 -0.04 1.79 1.87 3kqbA1 LYS 90 HG2 0.10 0.13 -0.16 -0.04 1.46 1.49 3kqbA1 LYS 90 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 3kqbA1 LYS 90 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.55 3kqbA1 LYS 90 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 3kqbA1 LYS 90 HE2 0.20 0.05 -0.09 -0.04 2.99 3.11 3kqbA1 LYS 90 HE3 -0.08 -0.09 -0.10 -0.04 2.99 2.68 3kqbA1 HIS 91 H 0.15 0.41 0.30 -0.55 8.41 8.73 3kqbA1 HIS 91 HA 0.18 0.04 0.60 -0.75 4.63 4.70 3kqbA1 HIS 91 HB2 -0.65 0.13 0.19 -0.04 3.26 2.89 3kqbA1 HIS 91 HB3 -0.14 0.07 0.29 -0.04 3.20 3.38 3kqbA1 HIS 91 HD2 -2.02 0.03 -0.02 -0.04 6.97 4.91 3kqbA1 HIS 91 HE1 -0.33 0.03 -0.00 -0.04 7.75 7.40 3kqbA1 ASN 92 H -0.02 0.18 0.23 -0.55 8.53 8.38 3kqbA1 ASN 92 HA 0.09 0.12 0.37 -0.75 4.76 4.59 3kqbA1 ASN 92 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 3kqbA1 ASN 92 HB3 0.04 0.06 0.16 -0.04 2.79 3.00 3kqbA1 ASN 92 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3kqbA1 ASN 92 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 3kqbA1 ARG 93 H 0.29 -0.01 -0.45 -0.55 8.46 7.74 3kqbA1 ARG 93 HA -0.11 0.18 0.63 -0.75 4.34 4.29 3kqbA1 ARG 93 HB2 -1.11 -0.03 -0.02 -0.04 1.90 0.69 3kqbA1 ARG 93 HB3 -1.11 -0.02 0.07 -0.04 1.80 0.70 3kqbA1 ARG 93 HG2 -0.20 0.07 -0.10 -0.04 1.67 1.40 3kqbA1 ARG 93 HG3 -0.14 -0.05 -0.04 -0.04 1.67 1.40 3kqbA1 ARG 93 HD2 -0.62 -0.02 -0.01 -0.04 3.22 2.52 3kqbA1 ARG 93 HD3 -0.51 0.00 -0.01 -0.04 3.22 2.66 3kqbA1 PHE 94 H 0.23 0.41 -0.18 -0.55 8.34 8.25 3kqbA1 PHE 94 HA 0.13 0.23 0.54 -0.75 4.62 4.76 3kqbA1 PHE 94 HB2 0.03 0.22 0.11 -0.04 3.15 3.47 3kqbA1 PHE 94 HB3 0.05 0.07 0.09 -0.04 3.06 3.23 3kqbA1 PHE 94 HD2 0.04 0.14 -0.38 -0.04 7.28 7.04 3kqbA1 PHE 94 HE2 -0.24 0.03 -0.16 -0.04 7.38 6.96 3kqbA1 PHE 94 HZ -0.68 0.04 -0.15 -0.04 7.32 6.49 3kqbA1 THR 95 H -0.96 0.26 0.20 -0.55 8.28 7.23 3kqbA1 THR 95 HA -0.47 0.16 0.65 -0.75 4.39 3.98 3kqbA1 THR 95 HB -0.15 0.23 -0.08 -0.04 4.32 4.28 3kqbA1 THR 95 HG23 -0.12 0.00 -0.02 -0.04 1.22 1.04 3kqbA1 LYS 96 H -0.32 0.26 0.13 -0.55 8.42 7.93 3kqbA1 LYS 96 HA -0.28 0.09 0.48 -0.75 4.32 3.85 3kqbA1 LYS 96 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 3kqbA1 LYS 96 HB3 -0.05 0.04 0.09 -0.04 1.79 1.83 3kqbA1 LYS 96 HG2 -0.14 -0.07 0.12 -0.04 1.46 1.33 3kqbA1 LYS 96 HG3 -0.09 0.03 -0.04 -0.04 1.46 1.32 3kqbA1 LYS 96 HD2 -0.10 0.03 -0.00 -0.04 1.69 1.57 3kqbA1 LYS 96 HD3 -0.21 0.02 0.02 -0.04 1.68 1.46 3kqbA1 LYS 96 HE2 -0.16 -0.02 0.02 -0.04 2.99 2.79 3kqbA1 LYS 96 HE3 -0.11 0.01 0.00 -0.04 2.99 2.85 3kqbA1 GLU 97 H -0.16 0.02 -0.32 -0.55 8.60 7.60 3kqbA1 GLU 97 HA -0.06 0.14 0.42 -0.75 4.29 4.04 3kqbA1 GLU 97 HB2 -0.06 0.01 -0.07 -0.04 2.09 1.93 3kqbA1 GLU 97 HB3 -0.04 0.06 0.06 -0.04 1.99 2.02 3kqbA1 GLU 97 HG2 -0.10 -0.12 0.03 -0.04 2.34 2.12 3kqbA1 GLU 97 HG3 -0.05 0.06 0.00 -0.04 2.34 2.31 3kqbA1 THR 98 H -0.15 0.07 -0.16 -0.55 8.28 7.50 3kqbA1 THR 98 HA -0.06 0.27 0.94 -0.75 4.39 4.78 3kqbA1 THR 98 HB 0.00 0.02 0.06 -0.04 4.32 4.37 3kqbA1 THR 98 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 3kqbA1 TYR 99 H -0.17 0.43 0.17 -0.55 8.29 8.18 3kqbA1 TYR 99 HA 0.05 0.02 0.27 -0.75 4.56 4.14 3kqbA1 TYR 99 HB2 -0.61 0.15 -0.24 -0.04 3.06 2.32 3kqbA1 TYR 99 HB3 -0.08 -0.06 0.14 -0.04 2.98 2.94 3kqbA1 TYR 99 HD2 -0.11 0.03 -0.08 -0.04 7.15 6.96 3kqbA1 TYR 99 HE2 -0.47 0.05 0.03 -0.04 6.85 6.43 3kqbA1 ASP 100 H -0.01 -0.03 -0.33 -0.55 8.40 7.49 3kqbA1 ASP 100 HA 0.03 0.07 0.46 -0.75 4.63 4.45 3kqbA1 ASP 100 HB2 0.01 0.05 -0.00 -0.04 2.71 2.73 3kqbA1 ASP 100 HB3 0.17 0.09 -0.05 -0.04 2.70 2.87 3kqbA1 PHE 101 H -0.28 0.10 0.09 -0.55 8.34 7.71 3kqbA1 PHE 101 HA -0.18 0.04 0.26 -0.75 4.62 3.99 3kqbA1 PHE 101 HB2 -0.04 0.15 -0.30 -0.04 3.15 2.93 3kqbA1 PHE 101 HB3 -0.69 -0.04 0.08 -0.04 3.06 2.36 3kqbA1 PHE 101 HD2 -0.10 0.10 -0.22 -0.04 7.28 7.01 3kqbA1 PHE 101 HE2 0.01 0.03 -0.03 -0.04 7.38 7.36 3kqbA1 PHE 101 HZ 0.03 0.02 -0.01 -0.04 7.32 7.31 3kqbA1 ASP 102 H 0.05 0.16 -0.21 -0.55 8.40 7.85 3kqbA1 ASP 102 HA -0.11 0.03 0.53 -0.75 4.63 4.32 3kqbA1 ASP 102 HB2 0.26 0.31 -0.01 -0.04 2.71 3.23 3kqbA1 ASP 102 HB3 0.13 0.01 0.20 -0.04 2.70 3.00 3kqbA1 ILE 103 H -0.23 0.63 0.26 -0.55 8.25 8.37 3kqbA1 ILE 103 HA -0.15 0.30 0.89 -0.75 4.18 4.47 3kqbA1 ILE 103 HB -0.55 0.02 -0.26 -0.04 1.89 1.05 3kqbA1 ILE 103 HG12 -0.12 -0.02 -0.26 -0.04 1.49 1.05 3kqbA1 ILE 103 HG13 -0.04 0.13 0.08 -0.04 1.21 1.34 3kqbA1 ILE 103 HG23 -1.22 -0.03 -0.15 -0.04 0.93 -0.52 3kqbA1 ILE 103 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.61 3kqbA1 ALA 104 H 0.03 0.73 0.31 -0.55 8.40 8.92 3kqbA1 ALA 104 HA 0.34 0.18 0.70 -0.75 4.34 4.81 3kqbA1 ALA 104 HB3 0.06 -0.01 -0.21 -0.04 1.41 1.21 3kqbA1 VAL 105 H 0.31 0.74 0.34 -0.55 8.24 9.07 3kqbA1 VAL 105 HA 0.19 0.28 1.04 -0.75 4.13 4.88 3kqbA1 VAL 105 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 3kqbA1 VAL 105 HG13 0.15 0.01 -0.18 -0.04 0.97 0.92 3kqbA1 VAL 105 HG23 0.26 -0.02 -0.13 -0.04 0.95 1.03 3kqbA1 LEU 106 H 0.18 0.79 0.35 -0.55 8.37 9.15 3kqbA1 LEU 106 HA 0.13 0.28 1.18 -0.75 4.35 5.18 3kqbA1 LEU 106 HB2 0.13 -0.07 -0.02 -0.04 1.64 1.64 3kqbA1 LEU 106 HB3 0.12 0.05 -0.04 -0.04 1.64 1.74 3kqbA1 LEU 106 HG 0.15 0.00 -0.23 -0.04 1.64 1.52 3kqbA1 LEU 106 HD13 0.27 0.00 -0.22 -0.04 0.93 0.94 3kqbA1 LEU 106 HD23 0.24 0.00 -0.26 -0.04 0.89 0.83 3kqbA1 ARG 107 H 0.05 0.71 0.35 -0.55 8.46 9.02 3kqbA1 ARG 107 HA -0.35 0.30 1.00 -0.75 4.34 4.54 3kqbA1 ARG 107 HB2 0.01 -0.00 0.05 -0.04 1.90 1.91 3kqbA1 ARG 107 HB3 -0.06 -0.19 0.19 -0.04 1.80 1.70 3kqbA1 ARG 107 HG2 -0.23 0.23 -0.06 -0.04 1.67 1.58 3kqbA1 ARG 107 HG3 -0.82 -0.03 0.04 -0.04 1.67 0.82 3kqbA1 ARG 107 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.07 3kqbA1 ARG 107 HD3 -0.11 -0.06 -0.04 -0.04 3.22 2.98 3kqbA1 LEU 108 H -0.07 0.73 0.32 -0.55 8.37 8.79 3kqbA1 LEU 108 HA 0.03 0.07 0.81 -0.75 4.35 4.51 3kqbA1 LEU 108 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 3kqbA1 LEU 108 HB3 0.09 -0.06 0.12 -0.04 1.64 1.76 3kqbA1 LEU 108 HG -0.02 0.08 -0.16 -0.04 1.64 1.50 3kqbA1 LEU 108 HD13 -0.21 0.01 -0.12 -0.04 0.93 0.56 3kqbA1 LEU 108 HD23 0.05 -0.03 -0.30 -0.04 0.89 0.57 3kqbA1 LYS 109 H 0.06 0.60 0.28 -0.55 8.42 8.81 3kqbA1 LYS 109 HA 0.05 0.06 0.48 -0.75 4.32 4.15 3kqbA1 LYS 109 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 3kqbA1 LYS 109 HB3 0.03 -0.07 0.10 -0.04 1.79 1.81 3kqbA1 LYS 109 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 3kqbA1 LYS 109 HG3 0.03 0.03 -0.12 -0.04 1.46 1.35 3kqbA1 LYS 109 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3kqbA1 LYS 109 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3kqbA1 LYS 109 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 3kqbA1 LYS 109 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 3kqbA1 THR 110 H 0.14 0.09 0.02 -0.55 8.28 7.99 3kqbA1 THR 110 HA 0.13 0.21 0.82 -0.75 4.39 4.79 3kqbA1 THR 110 HB -0.00 0.09 0.05 -0.04 4.32 4.41 3kqbA1 THR 110 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 3kqbA1 PRO 111 HA -0.88 0.23 0.45 -0.51 4.44 3.74 3kqbA1 PRO 111 HB2 -0.54 0.08 -0.06 -0.04 2.28 1.72 3kqbA1 PRO 111 HB3 -1.44 -0.04 -0.02 -0.04 2.02 0.47 3kqbA1 PRO 111 HG2 -0.21 0.02 0.02 -0.04 2.03 1.82 3kqbA1 PRO 111 HG3 -0.19 0.01 0.03 -0.04 2.03 1.84 3kqbA1 PRO 111 HD2 -0.07 0.06 0.18 -0.04 3.68 3.80 3kqbA1 PRO 111 HD3 -0.02 0.15 0.14 -0.04 3.65 3.88 3kqbA1 ILE 112 H -0.46 0.77 0.37 -0.55 8.25 8.38 3kqbA1 ILE 112 HA -0.25 0.03 0.48 -0.75 4.18 3.69 3kqbA1 ILE 112 HB -0.28 -0.10 0.09 -0.04 1.89 1.56 3kqbA1 ILE 112 HG12 -0.60 -0.02 -0.06 -0.04 1.49 0.77 3kqbA1 ILE 112 HG13 -0.53 0.12 0.05 -0.04 1.21 0.80 3kqbA1 ILE 112 HG23 0.02 -0.01 -0.35 -0.04 0.93 0.55 3kqbA1 ILE 112 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.70 3kqbA1 THR 113 H -0.04 0.17 0.09 -0.55 8.28 7.94 3kqbA1 THR 113 HA -0.21 0.05 0.61 -0.75 4.39 4.08 3kqbA1 THR 113 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 3kqbA1 THR 113 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 3kqbA1 PHE 114 H -0.19 0.09 0.10 -0.55 8.34 7.79 3kqbA1 PHE 114 HA -0.02 0.17 0.50 -0.75 4.62 4.52 3kqbA1 PHE 114 HB2 -0.00 -0.08 0.12 -0.04 3.15 3.15 3kqbA1 PHE 114 HB3 0.00 0.10 0.13 -0.04 3.06 3.26 3kqbA1 PHE 114 HD2 -0.00 0.03 -0.24 -0.04 7.28 7.03 3kqbA1 PHE 114 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.14 3kqbA1 PHE 114 HZ 0.02 -0.20 -0.43 -0.04 7.32 6.66 3kqbA1 ARG 115 H 0.12 0.69 0.38 -0.55 8.46 9.09 3kqbA1 ARG 115 HA 0.05 0.01 0.42 -0.75 4.34 4.07 3kqbA1 ARG 115 HB2 0.02 -0.15 0.15 -0.04 1.90 1.88 3kqbA1 ARG 115 HB3 0.04 0.11 -0.13 -0.04 1.80 1.77 3kqbA1 ARG 115 HG2 0.05 -0.03 -0.15 -0.04 1.67 1.50 3kqbA1 ARG 115 HG3 0.02 0.10 -0.07 -0.04 1.67 1.67 3kqbA1 MET 116 H 0.00 0.11 0.13 -0.55 8.47 8.16 3kqbA1 MET 116 HA -0.04 0.02 0.47 -0.75 4.52 4.22 3kqbA1 MET 116 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 3kqbA1 MET 116 HB3 -0.02 0.04 0.13 -0.04 2.03 2.14 3kqbA1 MET 116 HG2 -0.04 -0.02 -0.07 -0.04 2.63 2.46 3kqbA1 MET 116 HG3 -0.06 -0.07 0.08 -0.04 2.56 2.46 3kqbA1 MET 116 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 3kqbA1 ASN 117 H -0.11 0.11 0.22 -0.55 8.53 8.20 3kqbA1 ASN 117 HA -0.17 -0.11 0.32 -0.75 4.76 4.05 3kqbA1 ASN 117 HB2 -0.04 0.34 0.08 -0.04 2.88 3.21 3kqbA1 ASN 117 HB3 -0.07 0.01 0.10 -0.04 2.79 2.78 3kqbA1 ASN 117 HD21 -0.05 -0.09 -0.08 -0.04 7.03 6.77 3kqbA1 ASN 117 HD22 -0.04 0.25 -0.27 -0.04 7.74 7.64 3kqbA1 VAL 118 H -0.04 0.61 -0.33 -0.55 8.24 7.93 3kqbA1 VAL 118 HA -0.01 0.33 0.93 -0.75 4.13 4.62 3kqbA1 VAL 118 HB 0.12 -0.08 0.17 -0.04 2.12 2.28 3kqbA1 VAL 118 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.99 3kqbA1 VAL 118 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 3kqbA1 ALA 119 H -0.07 0.64 -0.02 -0.55 8.40 8.40 3kqbA1 ALA 119 HA -0.70 0.06 0.46 -0.75 4.34 3.40 3kqbA1 ALA 119 HB3 -0.13 0.01 -0.11 -0.04 1.41 1.14 3kqbA1 PRO 120 HA 0.09 0.19 0.64 -0.51 4.44 4.86 3kqbA1 PRO 120 HB2 0.01 0.28 -0.23 -0.04 2.28 2.30 3kqbA1 PRO 120 HB3 0.03 -0.12 -0.47 -0.04 2.02 1.42 3kqbA1 PRO 120 HG2 -0.14 0.03 -0.07 -0.04 2.03 1.81 3kqbA1 PRO 120 HG3 -0.23 -0.05 -0.08 -0.04 2.03 1.63 3kqbA1 PRO 120 HD2 -0.44 0.07 0.12 -0.04 3.68 3.39 3kqbA1 PRO 120 HD3 -1.87 0.08 0.06 -0.04 3.65 1.88 3kqbA1 ALA 121 H 0.09 0.53 0.31 -0.55 8.40 8.78 3kqbA1 ALA 121 HA -0.48 0.08 0.67 -0.75 4.34 3.87 3kqbA1 ALA 121 HB3 -0.40 -0.03 0.03 -0.04 1.41 0.97 3kqbA1 CYS 122 H -0.38 0.47 0.32 -0.55 8.50 8.37 3kqbA1 CYS 122 HA -0.06 0.11 0.60 -0.75 4.58 4.48 3kqbA1 CYS 122 HB2 -0.88 -0.04 -0.02 -0.04 2.97 2.00 3kqbA1 CYS 122 HB3 -0.09 0.02 -0.06 -0.04 2.97 2.80 3kqbA1 LEU 123 H 0.08 0.18 0.19 -0.55 8.37 8.28 3kqbA1 LEU 123 HA 0.15 0.17 0.82 -0.75 4.35 4.73 3kqbA1 LEU 123 HB2 0.09 -0.03 0.19 -0.04 1.64 1.85 3kqbA1 LEU 123 HB3 0.11 0.05 0.05 -0.04 1.64 1.81 3kqbA1 LEU 123 HG 0.08 0.06 -0.05 -0.04 1.64 1.69 3kqbA1 LEU 123 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3kqbA1 LEU 123 HD23 0.12 0.00 -0.01 -0.04 0.89 0.97 3kqbA1 PRO 124 HA 0.17 0.12 0.66 -0.51 4.44 4.89 3kqbA1 PRO 124 HB2 0.16 -0.01 0.07 -0.04 2.28 2.46 3kqbA1 PRO 124 HB3 0.03 0.04 0.01 -0.04 2.02 2.07 3kqbA1 PRO 124 HG2 0.09 -0.06 -0.11 -0.04 2.03 1.92 3kqbA1 PRO 124 HG3 0.10 0.07 -0.03 -0.04 2.03 2.14 3kqbA1 PRO 124 HD2 0.15 0.05 0.18 -0.04 3.68 4.02 3kqbA1 PRO 124 HD3 0.24 0.27 0.20 -0.04 3.65 4.33 3kqbA1 GLU 124 H 0.08 0.10 0.15 -0.55 8.60 8.39 3kqbA1 GLU 124 HA 0.05 0.18 0.72 -0.75 4.29 4.48 3kqbA1 GLU 124 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 3kqbA1 GLU 124 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 3kqbA1 GLU 124 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3kqbA1 GLU 124 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 3kqbA1 ARG 125 H 0.04 0.20 0.13 -0.55 8.46 8.28 3kqbA1 ARG 125 HA 0.02 0.10 0.41 -0.75 4.34 4.11 3kqbA1 ARG 125 HB2 0.03 0.06 0.17 -0.04 1.90 2.11 3kqbA1 ARG 125 HB3 0.01 -0.04 0.13 -0.04 1.80 1.87 3kqbA1 ARG 125 HG2 -0.02 -0.04 -0.27 -0.04 1.67 1.30 3kqbA1 ARG 125 HG3 -0.01 0.09 -0.00 -0.04 1.67 1.71 3kqbA1 ARG 125 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.12 3kqbA1 ARG 125 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 3kqbA1 ASP 126 H 0.02 0.13 -0.02 -0.55 8.40 7.98 3kqbA1 ASP 126 HA -0.03 0.12 0.44 -0.75 4.63 4.40 3kqbA1 ASP 126 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 3kqbA1 ASP 126 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 3kqbA1 TRP 127 H 0.16 0.07 -0.20 -0.55 7.97 7.46 3kqbA1 TRP 127 HA -0.17 0.10 0.44 -0.75 4.62 4.24 3kqbA1 TRP 127 HB2 -0.15 0.01 0.08 -0.04 3.23 3.13 3kqbA1 TRP 127 HB3 -0.20 0.01 0.11 -0.04 3.23 3.12 3kqbA1 TRP 127 HD1 -0.20 0.02 0.01 -0.04 7.22 7.00 3kqbA1 TRP 127 HE1 -0.41 0.05 -0.03 -0.04 10.20 9.76 3kqbA1 TRP 127 HE3 -0.42 -0.04 -0.08 -0.04 7.59 7.01 3kqbA1 TRP 127 HZ2 -1.51 0.03 -0.07 -0.04 7.44 5.86 3kqbA1 TRP 127 HZ3 -1.61 0.04 -0.07 -0.04 7.13 5.44 3kqbA1 TRP 127 HH2 -0.71 0.07 -0.07 -0.04 7.19 6.44 3kqbA1 ALA 128 H 0.06 0.58 -0.12 -0.55 8.40 8.37 3kqbA1 ALA 128 HA -0.50 -0.04 0.39 -0.75 4.34 3.44 3kqbA1 ALA 128 HB3 -0.06 0.04 0.06 -0.04 1.41 1.40 3kqbA1 GLU 129 H -0.15 0.43 -0.18 -0.55 8.60 8.15 3kqbA1 GLU 129 HA -0.25 0.03 0.49 -0.75 4.29 3.81 3kqbA1 GLU 129 HB2 -0.12 0.04 0.16 -0.04 2.09 2.13 3kqbA1 GLU 129 HB3 -0.14 0.01 0.00 -0.04 1.99 1.81 3kqbA1 GLU 129 HG2 -0.13 -0.01 0.01 -0.04 2.34 2.17 3kqbA1 GLU 129 HG3 -0.10 0.08 0.06 -0.04 2.34 2.33 3kqbA1 SER 130 H -0.23 0.63 0.06 -0.55 8.46 8.38 3kqbA1 SER 130 HA -0.21 0.12 0.62 -0.75 4.49 4.26 3kqbA1 SER 130 HB2 -0.15 -0.01 0.05 -0.04 3.95 3.79 3kqbA1 SER 130 HB3 -0.13 -0.05 0.08 -0.04 3.93 3.80 3kqbA1 THR 131 H -0.67 0.65 -0.01 -0.55 8.28 7.71 3kqbA1 THR 131 HA -0.45 0.19 0.89 -0.75 4.39 4.26 3kqbA1 THR 131 HB -2.25 0.00 0.04 -0.04 4.32 2.07 3kqbA1 THR 131 HG23 -0.76 -0.00 -0.06 -0.04 1.22 0.35 3kqbA1 LEU 131 H -0.89 0.21 0.17 -0.55 8.37 7.31 3kqbA1 LEU 131 HA -0.40 0.11 0.63 -0.75 4.35 3.94 3kqbA1 LEU 131 HB2 -0.41 0.08 0.23 -0.04 1.64 1.49 3kqbA1 LEU 131 HB3 -0.21 -0.00 -0.01 -0.04 1.64 1.37 3kqbA1 LEU 131 HG -1.36 -0.07 -0.03 -0.04 1.64 0.13 3kqbA1 LEU 131 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.63 3kqbA1 LEU 131 HD23 -0.32 0.02 -0.13 -0.04 0.89 0.42 3kqbA1 MET 131 H -0.45 0.69 0.14 -0.55 8.47 8.31 3kqbA1 MET 131 HA -1.05 0.02 0.35 -0.75 4.52 3.10 3kqbA1 MET 131 HB2 -0.41 0.03 0.17 -0.04 2.15 1.90 3kqbA1 MET 131 HB3 -0.43 0.16 0.02 -0.04 2.03 1.74 3kqbA1 MET 131 HG2 -0.41 -0.04 0.02 -0.04 2.63 2.16 3kqbA1 MET 131 HG3 -0.83 0.03 0.08 -0.04 2.56 1.80 3kqbA1 MET 131 HE3 -0.24 -0.03 -0.07 -0.04 2.10 1.71 3kqbA1 THR 132 H -0.39 0.03 -0.75 -0.55 8.28 6.63 3kqbA1 THR 132 HA -0.28 0.11 0.64 -0.75 4.39 4.11 3kqbA1 THR 132 HB -0.16 -0.09 0.11 -0.04 4.32 4.14 3kqbA1 THR 132 HG23 -0.21 0.00 -0.02 -0.04 1.22 0.95 3kqbA1 GLN 133 H -0.21 0.33 -0.36 -0.55 8.47 7.68 3kqbA1 GLN 133 HA -0.02 -0.01 0.50 -0.75 4.36 4.07 3kqbA1 GLN 133 HB2 0.11 0.15 0.10 -0.04 2.15 2.46 3kqbA1 GLN 133 HB3 0.05 -0.18 0.19 -0.04 2.02 2.05 3kqbA1 GLN 133 HG2 -0.10 0.18 0.26 -0.04 2.40 2.71 3kqbA1 GLN 133 HG3 0.05 0.01 0.15 -0.04 2.39 2.56 3kqbA1 GLN 133 HE21 0.17 -0.13 0.04 -0.04 6.97 7.01 3kqbA1 GLN 133 HE22 -0.08 0.52 0.12 -0.04 7.69 8.20 3kqbA1 LYS 134 H 0.03 0.06 0.20 -0.55 8.42 8.15 3kqbA1 LYS 134 HA 0.04 0.12 0.47 -0.75 4.32 4.20 3kqbA1 THR 135 H 0.05 0.10 -0.03 -0.55 8.28 7.86 3kqbA1 THR 135 HA -0.13 0.19 0.92 -0.75 4.39 4.62 3kqbA1 THR 135 HB -0.07 0.08 -0.07 -0.04 4.32 4.22 3kqbA1 THR 135 HG23 -0.02 -0.03 -0.32 -0.04 1.22 0.81 3kqbA1 GLY 136 H -0.27 0.57 0.29 -0.55 8.43 8.47 3kqbA1 GLY 136 HA2 -0.19 0.10 0.82 -0.51 4.01 4.23 3kqbA1 GLY 136 HA3 -0.59 -0.00 0.25 -0.51 4.01 3.17 3kqbA1 ILE 137 H -0.35 0.76 0.36 -0.55 8.25 8.47 3kqbA1 ILE 137 HA -0.08 0.26 1.01 -0.75 4.18 4.62 3kqbA1 ILE 137 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 3kqbA1 ILE 137 HG12 0.06 -0.02 -0.16 -0.04 1.49 1.33 3kqbA1 ILE 137 HG13 0.01 0.07 -0.36 -0.04 1.21 0.89 3kqbA1 ILE 137 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3kqbA1 ILE 137 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.90 3kqbA1 VAL 138 H -0.01 0.60 0.29 -0.55 8.24 8.56 3kqbA1 VAL 138 HA 0.08 0.38 1.04 -0.75 4.13 4.87 3kqbA1 VAL 138 HB 0.22 -0.07 -0.02 -0.04 2.12 2.21 3kqbA1 VAL 138 HG13 0.13 0.02 -0.09 -0.04 0.97 0.98 3kqbA1 VAL 138 HG23 0.25 0.02 -0.08 -0.04 0.95 1.10 3kqbA1 SER 139 H 0.11 0.45 0.29 -0.55 8.46 8.77 3kqbA1 SER 139 HA 0.01 0.21 0.93 -0.75 4.49 4.89 3kqbA1 SER 139 HB2 -0.03 0.07 0.16 -0.04 3.95 4.11 3kqbA1 SER 139 HB3 0.03 -0.08 -0.07 -0.04 3.93 3.77 3kqbA1 GLY 140 H -0.09 0.65 0.37 -0.55 8.43 8.82 3kqbA1 GLY 140 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 3kqbA1 GLY 140 HA3 0.04 0.06 0.64 -0.51 4.01 4.24 3kqbA1 PHE 141 H 0.25 0.18 0.05 -0.55 8.34 8.26 3kqbA1 PHE 141 HA -0.00 0.23 0.55 -0.75 4.62 4.64 3kqbA1 PHE 141 HB2 -0.01 -0.02 -0.05 -0.04 3.15 3.02 3kqbA1 PHE 141 HB3 -0.00 0.13 0.03 -0.04 3.06 3.18 3kqbA1 PHE 141 HD2 -0.01 0.05 -0.28 -0.04 7.28 7.00 3kqbA1 PHE 141 HE2 -0.02 0.03 -0.37 -0.04 7.38 6.98 3kqbA1 PHE 141 HZ -0.02 0.08 -0.64 -0.04 7.32 6.70 3kqbA1 GLY 142 H 0.07 -0.02 -0.46 -0.55 8.43 7.47 3kqbA1 GLY 142 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 3kqbA1 GLY 142 HA3 0.06 -0.06 -0.05 -0.51 4.01 3.45 3kqbA1 ARG 143 H 0.05 0.47 0.05 -0.55 8.46 8.47 3kqbA1 ARG 143 HA 0.04 0.19 0.27 -0.75 4.34 4.07 3kqbA1 ARG 143 HB2 0.04 -0.16 -0.03 -0.04 1.90 1.71 3kqbA1 ARG 143 HB3 0.04 0.16 -0.15 -0.04 1.80 1.81 3kqbA1 ARG 143 HG2 0.05 0.08 -0.45 -0.04 1.67 1.32 3kqbA1 ARG 143 HG3 0.05 -0.07 -0.29 -0.04 1.67 1.32 3kqbA1 ARG 143 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 3kqbA1 ARG 143 HD3 0.05 -0.10 0.01 -0.04 3.22 3.15 3kqbA1 THR 144 H -0.01 0.12 0.09 -0.55 8.28 7.94 3kqbA1 THR 144 HA -0.14 0.54 0.52 -0.75 4.39 4.56 3kqbA1 THR 144 HB -0.23 -0.06 0.17 -0.04 4.32 4.15 3kqbA1 THR 144 HG23 -0.04 0.05 0.01 -0.04 1.22 1.19 3kqbA1 HIS 145 H 0.00 0.24 -0.24 -0.55 8.41 7.87 3kqbA1 HIS 145 HA 0.01 0.12 0.42 -0.75 4.63 4.43 3kqbA1 HIS 145 HB2 0.01 0.16 -0.13 -0.04 3.26 3.26 3kqbA1 HIS 145 HB3 0.01 -0.08 0.03 -0.04 3.20 3.13 3kqbA1 HIS 145 HD2 0.00 -0.02 0.07 -0.04 6.97 6.98 3kqbA1 HIS 145 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 3kqbA1 GLU 146 H 0.09 0.20 0.00 -0.55 8.60 8.35 3kqbA1 GLU 146 HA 0.04 0.01 0.30 -0.75 4.29 3.89 3kqbA1 GLU 146 HB2 0.04 0.13 0.16 -0.04 2.09 2.38 3kqbA1 GLU 146 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 3kqbA1 GLU 146 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 3kqbA1 GLU 146 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 3kqbA1 LYS 147 H 0.08 0.09 -0.30 -0.55 8.42 7.73 3kqbA1 LYS 147 HA 0.04 0.15 0.80 -0.75 4.32 4.56 3kqbA1 LYS 147 HB2 0.03 -0.06 0.08 -0.04 1.87 1.87 3kqbA1 LYS 147 HB3 0.02 0.01 0.05 -0.04 1.79 1.84 3kqbA1 LYS 147 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 3kqbA1 LYS 147 HG3 0.03 0.07 0.03 -0.04 1.46 1.55 3kqbA1 LYS 147 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3kqbA1 LYS 147 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 3kqbA1 LYS 147 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3kqbA1 LYS 147 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3kqbA1 GLY 149 H 0.06 0.36 0.10 -0.55 8.43 8.40 3kqbA1 GLY 149 HA2 0.07 0.02 0.28 -0.51 4.01 3.86 3kqbA1 GLY 149 HA3 0.11 0.03 0.40 -0.51 4.01 4.04 3kqbA1 ARG 150 H 0.07 0.10 0.11 -0.55 8.46 8.19 3kqbA1 ARG 150 HA 0.05 0.13 0.71 -0.75 4.34 4.48 3kqbA1 GLN 151 H 0.06 0.07 0.10 -0.55 8.47 8.15 3kqbA1 GLN 151 HA 0.07 0.02 0.26 -0.75 4.36 3.96 3kqbA1 GLN 151 HB2 0.06 -0.12 0.10 -0.04 2.15 2.15 3kqbA1 GLN 151 HB3 0.08 0.23 -0.01 -0.04 2.02 2.27 3kqbA1 GLN 151 HG2 0.07 -0.12 0.06 -0.04 2.40 2.37 3kqbA1 GLN 151 HG3 0.07 0.18 0.06 -0.04 2.39 2.66 3kqbA1 GLN 151 HE21 0.08 -0.15 -0.26 -0.04 6.97 6.61 3kqbA1 GLN 151 HE22 0.08 0.04 -0.21 -0.04 7.69 7.56 3kqbA1 SER 152 H 0.08 0.44 -0.10 -0.55 8.46 8.33 3kqbA1 SER 152 HA 0.06 -0.08 0.44 -0.75 4.49 4.16 3kqbA1 SER 152 HB2 0.02 0.17 0.04 -0.04 3.95 4.14 3kqbA1 SER 152 HB3 0.07 0.01 -0.00 -0.04 3.93 3.96 3kqbA1 THR 153 H 0.07 0.09 0.18 -0.55 8.28 8.07 3kqbA1 THR 153 HA 0.15 0.20 0.75 -0.75 4.39 4.73 3kqbA1 THR 153 HB 0.07 -0.17 0.12 -0.04 4.32 4.30 3kqbA1 THR 153 HG23 0.05 0.04 -0.04 -0.04 1.22 1.23 3kqbA1 ARG 154 H 0.06 0.09 0.01 -0.55 8.46 8.06 3kqbA1 ARG 154 HA 0.04 0.28 0.98 -0.75 4.34 4.89 3kqbA1 ARG 154 HB2 -0.03 -0.02 0.05 -0.04 1.90 1.87 3kqbA1 ARG 154 HB3 -0.05 0.10 -0.02 -0.04 1.80 1.78 3kqbA1 ARG 154 HG2 0.03 -0.15 -0.16 -0.04 1.67 1.34 3kqbA1 ARG 154 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 3kqbA1 ARG 154 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3kqbA1 ARG 154 HD3 0.02 0.12 0.06 -0.04 3.22 3.38 3kqbA1 LEU 155 H -0.27 0.63 0.29 -0.55 8.37 8.47 3kqbA1 LEU 155 HA -1.02 0.08 0.37 -0.75 4.35 3.02 3kqbA1 LEU 155 HB2 -1.00 0.04 0.07 -0.04 1.64 0.71 3kqbA1 LEU 155 HB3 -0.32 -0.03 0.26 -0.04 1.64 1.50 3kqbA1 LEU 155 HG -0.26 -0.07 -0.19 -0.04 1.64 1.08 3kqbA1 LEU 155 HD13 -0.39 0.01 -0.02 -0.04 0.93 0.48 3kqbA1 LEU 155 HD23 -0.13 0.02 0.02 -0.04 0.89 0.75 3kqbA1 LYS 156 H -0.27 0.58 0.34 -0.55 8.42 8.52 3kqbA1 LYS 156 HA -0.11 0.07 1.06 -0.75 4.32 4.58 3kqbA1 LYS 156 HB2 -0.08 0.13 0.04 -0.04 1.87 1.91 3kqbA1 LYS 156 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.72 3kqbA1 LYS 156 HG2 -0.07 -0.14 -0.32 -0.04 1.46 0.89 3kqbA1 LYS 156 HG3 -0.11 -0.00 -0.44 -0.04 1.46 0.87 3kqbA1 LYS 156 HD2 -0.05 -0.16 -0.09 -0.04 1.69 1.35 3kqbA1 LYS 156 HD3 -0.06 0.18 -0.06 -0.04 1.68 1.69 3kqbA1 LYS 156 HE2 -0.05 0.09 -0.18 -0.04 2.99 2.81 3kqbA1 LYS 156 HE3 -0.05 -0.19 -0.22 -0.04 2.99 2.49 3kqbA1 MET 157 H -0.05 0.94 0.39 -0.55 8.47 9.20 3kqbA1 MET 157 HA -0.01 0.25 0.94 -0.75 4.52 4.94 3kqbA1 MET 157 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 3kqbA1 MET 157 HB3 -0.03 -0.02 -0.13 -0.04 2.03 1.81 3kqbA1 MET 157 HG2 -0.05 -0.06 -0.26 -0.04 2.63 2.22 3kqbA1 MET 157 HG3 -0.03 0.15 -0.07 -0.04 2.56 2.57 3kqbA1 MET 157 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.91 3kqbA1 LEU 158 H 0.03 0.58 0.25 -0.55 8.37 8.68 3kqbA1 LEU 158 HA 0.04 0.01 0.73 -0.75 4.35 4.37 3kqbA1 LEU 158 HB2 0.04 0.12 -0.32 -0.04 1.64 1.44 3kqbA1 LEU 158 HB3 0.06 -0.04 -0.15 -0.04 1.64 1.47 3kqbA1 LEU 158 HG 0.14 0.15 -0.49 -0.04 1.64 1.40 3kqbA1 LEU 158 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 3kqbA1 LEU 158 HD23 0.14 0.03 -0.37 -0.04 0.89 0.65 3kqbA1 GLU 159 H 0.06 0.11 0.12 -0.55 8.60 8.34 3kqbA1 GLU 159 HA 0.00 0.22 0.73 -0.75 4.29 4.49 3kqbA1 GLU 159 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 3kqbA1 GLU 159 HB3 0.08 -0.02 0.14 -0.04 1.99 2.14 3kqbA1 GLU 159 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 3kqbA1 GLU 159 HG3 0.00 0.10 -0.00 -0.04 2.34 2.40 3kqbA1 VAL 160 H -0.08 0.69 0.34 -0.55 8.24 8.63 3kqbA1 VAL 160 HA -0.17 0.21 0.88 -0.75 4.13 4.29 3kqbA1 VAL 160 HB -0.08 0.00 -0.18 -0.04 2.12 1.82 3kqbA1 VAL 160 HG13 0.09 0.00 -0.25 -0.04 0.97 0.77 3kqbA1 VAL 160 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 3kqbA1 PRO 161 HA -0.11 0.19 0.67 -0.51 4.44 4.67 3kqbA1 PRO 161 HB2 -0.18 0.06 0.04 -0.04 2.28 2.16 3kqbA1 PRO 161 HB3 -0.09 0.05 0.16 -0.04 2.02 2.10 3kqbA1 PRO 161 HG2 -0.41 -0.00 0.10 -0.04 2.03 1.67 3kqbA1 PRO 161 HG3 -0.16 -0.02 0.05 -0.04 2.03 1.86 3kqbA1 PRO 161 HD2 -0.86 0.14 0.14 -0.04 3.68 3.07 3kqbA1 PRO 161 HD3 -0.89 0.14 0.13 -0.04 3.65 2.99 3kqbA1 TYR 162 H 0.04 0.65 0.36 -0.55 8.29 8.79 3kqbA1 TYR 162 HA -0.04 0.04 0.65 -0.75 4.56 4.46 3kqbA1 TYR 162 HB2 -0.09 0.15 0.13 -0.04 3.06 3.21 3kqbA1 TYR 162 HB3 -0.11 -0.03 -0.00 -0.04 2.98 2.80 3kqbA1 TYR 162 HD2 -0.13 0.11 -0.17 -0.04 7.15 6.92 3kqbA1 TYR 162 HE2 -0.60 -0.01 -0.16 -0.04 6.85 6.03 3kqbA1 VAL 163 H 0.04 0.50 0.24 -0.55 8.24 8.48 3kqbA1 VAL 163 HA -0.14 0.10 0.82 -0.75 4.13 4.15 3kqbA1 VAL 163 HB -0.31 -0.02 -0.21 -0.04 2.12 1.54 3kqbA1 VAL 163 HG13 -0.63 0.03 -0.22 -0.04 0.97 0.11 3kqbA1 VAL 163 HG23 -0.57 0.02 -0.28 -0.04 0.95 0.07 3kqbA1 ASP 164 H -0.08 0.14 0.10 -0.55 8.40 8.01 3kqbA1 ASP 164 HA -0.05 0.09 0.44 -0.75 4.63 4.35 3kqbA1 ASP 164 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 3kqbA1 ASP 164 HB3 -0.04 0.02 0.18 -0.04 2.70 2.81 3kqbA1 ARG 165 H -0.04 0.19 0.22 -0.55 8.46 8.27 3kqbA1 ARG 165 HA -0.01 0.12 0.43 -0.75 4.34 4.13 3kqbA1 ARG 165 HB2 -0.03 0.07 0.20 -0.04 1.90 2.10 3kqbA1 ARG 165 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 3kqbA1 ARG 165 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 3kqbA1 ARG 165 HG3 0.01 0.01 0.11 -0.04 1.67 1.76 3kqbA1 ARG 165 HD2 -0.01 0.03 0.08 -0.04 3.22 3.28 3kqbA1 ARG 165 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 3kqbA1 ASN 166 H -0.02 0.06 -0.16 -0.55 8.53 7.87 3kqbA1 ASN 166 HA 0.01 0.12 0.45 -0.75 4.76 4.59 3kqbA1 ASN 166 HB2 -0.00 0.02 0.08 -0.04 2.88 2.93 3kqbA1 ASN 166 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 3kqbA1 ASN 166 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 3kqbA1 ASN 166 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3kqbA1 SER 167 H -0.01 0.06 -0.17 -0.55 8.46 7.80 3kqbA1 SER 167 HA 0.05 0.06 0.35 -0.75 4.49 4.19 3kqbA1 SER 167 HB2 -0.06 0.11 -0.01 -0.04 3.95 3.96 3kqbA1 SER 167 HB3 0.06 0.04 -0.01 -0.04 3.93 3.99 3kqbA1 CYS 168 H -0.03 0.41 -0.36 -0.55 8.50 7.97 3kqbA1 CYS 168 HA 0.05 0.03 0.26 -0.75 4.58 4.17 3kqbA1 CYS 168 HB2 -0.09 0.01 -0.07 -0.04 2.97 2.78 3kqbA1 CYS 168 HB3 -0.01 0.16 0.10 -0.04 2.97 3.18 3kqbA1 LYS 169 H 0.03 0.40 -0.11 -0.55 8.42 8.20 3kqbA1 LYS 169 HA 0.08 0.03 0.45 -0.75 4.32 4.13 3kqbA1 LYS 169 HB2 0.03 0.03 0.19 -0.04 1.87 2.08 3kqbA1 LYS 169 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 3kqbA1 LYS 169 HG2 0.06 -0.04 0.09 -0.04 1.46 1.53 3kqbA1 LYS 169 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 3kqbA1 LYS 169 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3kqbA1 LYS 169 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 3kqbA1 LYS 169 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 3kqbA1 LYS 169 HE3 0.03 0.06 -0.00 -0.04 2.99 3.03 3kqbA1 LEU 170 H 0.05 0.47 -0.09 -0.55 8.37 8.25 3kqbA1 LEU 170 HA 0.04 0.02 0.36 -0.75 4.35 4.02 3kqbA1 LEU 170 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 3kqbA1 LEU 170 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.59 3kqbA1 LEU 170 HG 0.03 -0.02 0.03 -0.04 1.64 1.63 3kqbA1 LEU 170 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3kqbA1 LEU 170 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3kqbA1 SER 171 H 0.11 0.39 -0.32 -0.55 8.46 8.09 3kqbA1 SER 171 HA 0.06 0.00 0.45 -0.75 4.49 4.25 3kqbA1 SER 171 HB2 0.07 0.24 0.16 -0.04 3.95 4.38 3kqbA1 SER 171 HB3 0.29 0.06 0.09 -0.04 3.93 4.33 3kqbA1 SER 172 H 0.10 0.37 -0.38 -0.55 8.46 8.00 3kqbA1 SER 172 HA 0.14 0.04 0.91 -0.75 4.49 4.83 3kqbA1 SER 172 HB2 0.19 -0.03 -0.03 -0.04 3.95 4.04 3kqbA1 SER 172 HB3 0.18 0.16 0.07 -0.04 3.93 4.30 3kqbA1 SER 173 H 0.11 0.05 0.18 -0.55 8.46 8.26 3kqbA1 SER 173 HA -0.11 0.11 0.45 -0.75 4.49 4.18 3kqbA1 SER 173 HB2 -0.75 -0.05 0.07 -0.04 3.95 3.17 3kqbA1 SER 173 HB3 -0.39 -0.01 0.07 -0.04 3.93 3.56 3kqbA1 PHE 174 H 0.26 -0.04 -0.05 -0.55 8.34 7.96 3kqbA1 PHE 174 HA -0.02 0.11 0.53 -0.75 4.62 4.48 3kqbA1 PHE 174 HB2 0.01 -0.02 -0.06 -0.04 3.15 3.05 3kqbA1 PHE 174 HB3 -0.23 0.06 0.04 -0.04 3.06 2.89 3kqbA1 PHE 174 HD2 -0.06 0.00 0.01 -0.04 7.28 7.19 3kqbA1 PHE 174 HE2 -0.10 0.00 -0.01 -0.04 7.38 7.23 3kqbA1 PHE 174 HZ -0.12 -0.00 -0.02 -0.04 7.32 7.14 3kqbA1 ILE 175 H 0.15 0.11 0.11 -0.55 8.25 8.07 3kqbA1 ILE 175 HA 0.11 0.15 0.58 -0.75 4.18 4.27 3kqbA1 ILE 175 HB 0.07 -0.03 0.13 -0.04 1.89 2.03 3kqbA1 ILE 175 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.48 3kqbA1 ILE 175 HG13 0.04 0.09 -0.05 -0.04 1.21 1.26 3kqbA1 ILE 175 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 3kqbA1 ILE 175 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 3kqbA1 ILE 176 H 0.14 0.25 0.11 -0.55 8.25 8.20 3kqbA1 ILE 176 HA 0.25 0.05 0.60 -0.75 4.18 4.32 3kqbA1 ILE 176 HB 0.09 -0.03 0.12 -0.04 1.89 2.04 3kqbA1 ILE 176 HG12 0.18 0.15 -0.02 -0.04 1.49 1.75 3kqbA1 ILE 176 HG13 0.10 0.03 -0.25 -0.04 1.21 1.05 3kqbA1 ILE 176 HG23 0.06 0.01 -0.20 -0.04 0.93 0.75 3kqbA1 ILE 176 HD13 0.26 -0.02 -0.25 -0.04 0.88 0.84 3kqbA1 THR 177 H 0.12 0.16 0.04 -0.55 8.28 8.06 3kqbA1 THR 177 HA 0.03 0.15 0.47 -0.75 4.39 4.28 3kqbA1 THR 177 HB -0.05 -0.06 0.15 -0.04 4.32 4.32 3kqbA1 THR 177 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 3kqbA1 GLN 178 H -0.03 0.14 0.17 -0.55 8.47 8.20 3kqbA1 GLN 178 HA -0.00 0.20 0.50 -0.75 4.36 4.31 3kqbA1 GLN 178 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.15 3kqbA1 GLN 178 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 3kqbA1 GLN 178 HG2 -0.01 0.07 0.06 -0.04 2.40 2.47 3kqbA1 GLN 178 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 3kqbA1 GLN 178 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 3kqbA1 GLN 178 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 3kqbA1 ASN 179 H -0.08 -0.02 -0.26 -0.55 8.53 7.63 3kqbA1 ASN 179 HA -0.02 0.17 0.68 -0.75 4.76 4.84 3kqbA1 ASN 179 HB2 -0.13 -0.08 0.07 -0.04 2.88 2.70 3kqbA1 ASN 179 HB3 0.23 -0.00 0.17 -0.04 2.79 3.15 3kqbA1 ASN 179 HD21 -0.78 0.08 0.01 -0.04 7.03 6.29 3kqbA1 ASN 179 HD22 -0.97 -0.10 0.04 -0.04 7.74 6.67 3kqbA1 MET 180 H 0.05 0.44 -0.43 -0.55 8.47 7.98 3kqbA1 MET 180 HA 0.06 0.30 1.17 -0.75 4.52 5.29 3kqbA1 MET 180 HB2 0.07 0.07 -0.06 -0.04 2.15 2.19 3kqbA1 MET 180 HB3 -0.01 0.05 0.03 -0.04 2.03 2.05 3kqbA1 MET 180 HG2 0.16 0.06 -0.17 -0.04 2.63 2.64 3kqbA1 MET 180 HG3 0.09 -0.27 -0.25 -0.04 2.56 2.08 3kqbA1 MET 180 HE3 0.24 0.07 -0.14 -0.04 2.10 2.23 3kqbA1 PHE 181 H -0.19 0.49 0.32 -0.55 8.34 8.40 3kqbA1 PHE 181 HA -0.02 0.13 0.61 -0.75 4.62 4.58 3kqbA1 PHE 181 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 3kqbA1 PHE 181 HB3 -0.02 0.02 -0.14 -0.04 3.06 2.88 3kqbA1 PHE 181 HD2 -0.01 0.08 -0.28 -0.04 7.28 7.03 3kqbA1 PHE 181 HE2 -0.53 0.08 -0.18 -0.04 7.38 6.71 3kqbA1 PHE 181 HZ -1.21 -0.08 -0.30 -0.04 7.32 5.69 3kqbA1 CYS 182 H 0.13 0.19 0.16 -0.55 8.50 8.44 3kqbA1 CYS 182 HA -0.06 0.36 0.90 -0.75 4.58 5.03 3kqbA1 CYS 182 HB2 -0.10 -0.02 0.01 -0.04 2.97 2.82 3kqbA1 CYS 182 HB3 -0.28 0.01 -0.20 -0.04 2.97 2.47 3kqbA1 ALA 183 H 0.08 0.57 0.27 -0.55 8.40 8.78 3kqbA1 ALA 183 HA -0.06 0.24 0.65 -0.75 4.34 4.42 3kqbA1 ALA 183 HB3 -0.03 -0.00 -0.15 -0.04 1.41 1.18 3kqbA1 GLY 184 H -0.14 0.61 0.19 -0.55 8.43 8.55 3kqbA1 GLY 184 HA2 -0.08 0.02 0.34 -0.51 4.01 3.78 3kqbA1 GLY 184 HA3 0.18 0.10 0.93 -0.51 4.01 4.71 3kqbA1 TYR 185 H 0.26 0.33 0.26 -0.55 8.29 8.59 3kqbA1 TYR 185 HA 0.16 0.10 0.94 -0.75 4.56 5.01 3kqbA1 TYR 185 HB2 0.04 0.38 0.14 -0.04 3.06 3.58 3kqbA1 TYR 185 HB3 0.05 -0.32 0.15 -0.04 2.98 2.82 3kqbA1 TYR 185 HD2 0.05 0.09 0.09 -0.04 7.15 7.34 3kqbA1 TYR 185 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 3kqbA1 ASP 185 H 0.24 0.06 0.19 -0.55 8.40 8.34 3kqbA1 ASP 185 HA -0.08 0.19 0.62 -0.75 4.63 4.61 3kqbA1 ASP 185 HB2 0.21 0.04 0.07 -0.04 2.71 3.00 3kqbA1 ASP 185 HB3 0.12 -0.06 0.15 -0.04 2.70 2.86 3kqbA1 THR 185 H 0.12 -0.09 0.09 -0.55 8.28 7.85 3kqbA1 THR 185 HA 0.02 0.20 0.85 -0.75 4.39 4.70 3kqbA1 THR 185 HB 0.02 0.04 0.04 -0.04 4.32 4.37 3kqbA1 THR 185 HG23 0.04 0.00 -0.06 -0.04 1.22 1.15 3kqbA1 LYS 186 H 0.04 -0.07 0.10 -0.55 8.42 7.94 3kqbA1 LYS 186 HA -0.08 0.01 0.40 -0.75 4.32 3.90 3kqbA1 LYS 186 HB2 -0.23 -0.03 0.16 -0.04 1.87 1.73 3kqbA1 LYS 186 HB3 -0.52 -0.01 0.15 -0.04 1.79 1.37 3kqbA1 LYS 186 HG2 -0.49 0.03 -0.10 -0.04 1.46 0.86 3kqbA1 LYS 186 HG3 -0.23 0.00 0.03 -0.04 1.46 1.21 3kqbA1 LYS 186 HD2 -0.29 -0.02 0.03 -0.04 1.69 1.38 3kqbA1 LYS 186 HD3 -1.05 -0.00 0.03 -0.04 1.68 0.62 3kqbA1 LYS 186 HE2 -0.45 0.03 0.00 -0.04 2.99 2.54 3kqbA1 LYS 186 HE3 -0.22 0.00 -0.00 -0.04 2.99 2.73 3kqbA1 GLN 187 H -0.05 0.07 0.14 -0.55 8.47 8.09 3kqbA1 GLN 187 HA 0.01 0.34 0.73 -0.75 4.36 4.68 3kqbA1 GLN 187 HB2 -0.01 -0.10 0.21 -0.04 2.15 2.21 3kqbA1 GLN 187 HB3 0.01 -0.01 0.16 -0.04 2.02 2.13 3kqbA1 GLN 187 HG2 0.00 0.23 -0.06 -0.04 2.40 2.53 3kqbA1 GLN 187 HG3 -0.01 0.00 0.08 -0.04 2.39 2.42 3kqbA1 GLN 187 HE21 0.00 -0.05 0.04 -0.04 6.97 6.92 3kqbA1 GLN 187 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 3kqbA1 GLU 188 H 0.02 0.49 -0.20 -0.55 8.60 8.37 3kqbA1 GLU 188 HA 0.01 0.24 0.62 -0.75 4.29 4.40 3kqbA1 GLU 188 HB2 -0.09 -0.07 -0.00 -0.04 2.09 1.89 3kqbA1 GLU 188 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 3kqbA1 GLU 188 HG2 -0.04 0.11 -0.07 -0.04 2.34 2.30 3kqbA1 GLU 188 HG3 -0.09 -0.14 -0.48 -0.04 2.34 1.59 3kqbA1 ASP 189 H 0.04 0.48 0.21 -0.55 8.40 8.58 3kqbA1 ASP 189 HA 0.12 0.05 0.32 -0.75 4.63 4.36 3kqbA1 ASP 189 HB2 0.08 0.07 -0.24 -0.04 2.71 2.58 3kqbA1 ASP 189 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 3kqbA1 ALA 190 H 0.05 0.06 0.08 -0.55 8.40 8.05 3kqbA1 ALA 190 HA 0.03 0.18 0.39 -0.75 4.34 4.19 3kqbA1 ALA 190 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.36 3kqbA1 CYS 191 H 0.02 0.23 0.05 -0.55 8.50 8.25 3kqbA1 CYS 191 HA 0.01 0.12 0.39 -0.75 4.58 4.35 3kqbA1 CYS 191 HB2 0.01 0.07 -0.49 -0.04 2.97 2.52 3kqbA1 CYS 191 HB3 0.02 0.22 -0.20 -0.04 2.97 2.97 3kqbA1 GLN 192 H 0.04 0.19 0.06 -0.55 8.47 8.21 3kqbA1 GLN 192 HA 0.08 -0.01 0.46 -0.75 4.36 4.14 3kqbA1 GLN 192 HB2 0.05 0.03 0.15 -0.04 2.15 2.33 3kqbA1 GLN 192 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 3kqbA1 GLN 192 HG2 0.09 0.06 -0.05 -0.04 2.40 2.46 3kqbA1 GLN 192 HG3 0.09 -0.03 0.09 -0.04 2.39 2.51 3kqbA1 GLN 192 HE21 0.05 0.00 0.03 -0.04 6.97 7.01 3kqbA1 GLN 192 HE22 0.07 0.03 0.02 -0.04 7.69 7.77 3kqbA1 GLY 193 H 0.10 0.13 0.23 -0.55 8.43 8.35 3kqbA1 GLY 193 HA2 0.09 0.39 0.34 -0.51 4.01 4.31 3kqbA1 GLY 193 HA3 0.08 0.15 0.68 -0.51 4.01 4.41 3kqbA1 ASP 194 H 0.06 0.52 -0.18 -0.55 8.40 8.25 3kqbA1 ASP 194 HA 0.06 0.03 0.60 -0.75 4.63 4.57 3kqbA1 ASP 194 HB2 0.03 0.15 0.09 -0.04 2.71 2.95 3kqbA1 ASP 194 HB3 0.05 0.01 0.01 -0.04 2.70 2.73 3kqbA1 SER 195 H 0.07 -0.04 -0.08 -0.55 8.46 7.87 3kqbA1 SER 195 HA 0.07 0.11 0.28 -0.75 4.49 4.19 3kqbA1 SER 195 HB2 0.12 -0.01 0.12 -0.04 3.95 4.13 3kqbA1 SER 195 HB3 0.12 0.03 0.04 -0.04 3.93 4.08 3kqbA1 GLY 196 H 0.02 0.72 0.30 -0.55 8.43 8.93 3kqbA1 GLY 196 HA2 -0.02 -0.11 0.39 -0.51 4.01 3.77 3kqbA1 GLY 196 HA3 -0.07 0.18 0.67 -0.51 4.01 4.28 3kqbA1 GLY 197 H 0.05 0.38 -0.29 -0.55 8.43 8.02 3kqbA1 GLY 197 HA2 0.08 0.05 0.34 -0.51 4.01 3.97 3kqbA1 GLY 197 HA3 0.09 0.20 0.40 -0.51 4.01 4.19 3kqbA1 PRO 198 HA 0.16 0.18 0.53 -0.51 4.44 4.80 3kqbA1 PRO 198 HB2 0.19 -0.03 -0.11 -0.04 2.28 2.30 3kqbA1 PRO 198 HB3 0.14 0.01 -0.00 -0.04 2.02 2.13 3kqbA1 PRO 198 HG2 0.30 -0.03 0.01 -0.04 2.03 2.27 3kqbA1 PRO 198 HG3 0.23 0.16 0.09 -0.04 2.03 2.47 3kqbA1 PRO 198 HD2 0.14 0.11 0.23 -0.04 3.68 4.12 3kqbA1 PRO 198 HD3 0.13 0.18 0.29 -0.04 3.65 4.21 3kqbA1 HIS 199 H 0.22 0.57 0.26 -0.55 8.41 8.91 3kqbA1 HIS 199 HA 0.02 0.29 0.72 -0.75 4.63 4.91 3kqbA1 HIS 199 HB2 -0.12 0.02 -0.13 -0.04 3.26 2.98 3kqbA1 HIS 199 HB3 0.05 -0.19 0.08 -0.04 3.20 3.11 3kqbA1 HIS 199 HD2 -0.93 -0.00 -0.21 -0.04 6.97 5.78 3kqbA1 HIS 199 HE1 -0.37 0.06 -0.24 -0.04 7.75 7.15 3kqbA1 VAL 200 H -0.15 0.73 0.25 -0.55 8.24 8.52 3kqbA1 VAL 200 HA 0.01 0.20 1.03 -0.75 4.13 4.62 3kqbA1 VAL 200 HB -0.06 -0.02 -0.16 -0.04 2.12 1.84 3kqbA1 VAL 200 HG13 -0.38 -0.01 -0.27 -0.04 0.97 0.27 3kqbA1 VAL 200 HG23 0.13 0.03 -0.06 -0.04 0.95 1.00 3kqbA1 THR 201 H 0.07 0.68 0.32 -0.55 8.28 8.80 3kqbA1 THR 201 HA -0.01 0.12 0.98 -0.75 4.39 4.72 3kqbA1 THR 201 HB 0.07 -0.07 0.09 -0.04 4.32 4.37 3kqbA1 THR 201 HG23 0.07 0.14 0.03 -0.04 1.22 1.41 3kqbA1 ARG 202 H -0.05 0.18 0.15 -0.55 8.46 8.19 3kqbA1 ARG 202 HA -0.38 0.21 0.59 -0.75 4.34 4.01 3kqbA1 ARG 202 HB2 -0.68 0.02 -0.04 -0.04 1.90 1.17 3kqbA1 ARG 202 HB3 -0.17 0.01 0.08 -0.04 1.80 1.68 3kqbA1 ARG 202 HG2 -0.20 -0.10 -0.27 -0.04 1.67 1.05 3kqbA1 ARG 202 HG3 -0.50 -0.01 -0.22 -0.04 1.67 0.90 3kqbA1 ARG 202 HD2 -0.19 0.01 -0.11 -0.04 3.22 2.89 3kqbA1 ARG 202 HD3 -0.25 0.06 -0.10 -0.04 3.22 2.89 3kqbA1 PHE 203 H 0.13 0.83 0.24 -0.55 8.34 8.98 3kqbA1 PHE 203 HA 0.03 0.09 0.67 -0.75 4.62 4.65 3kqbA1 PHE 203 HB2 0.08 0.05 -0.11 -0.04 3.15 3.13 3kqbA1 PHE 203 HB3 0.47 0.01 0.10 -0.04 3.06 3.60 3kqbA1 PHE 203 HD2 0.15 0.06 -0.04 -0.04 7.28 7.40 3kqbA1 PHE 203 HE2 0.11 0.02 -0.03 -0.04 7.38 7.43 3kqbA1 PHE 203 HZ 0.13 -0.00 -0.02 -0.04 7.32 7.39 3kqbA1 LYS 204 H -0.47 0.17 0.06 -0.55 8.42 7.62 3kqbA1 LYS 204 HA -0.21 0.03 0.33 -0.75 4.32 3.72 3kqbA1 LYS 204 HB2 -0.03 0.11 0.01 -0.04 1.87 1.92 3kqbA1 LYS 204 HB3 -0.09 0.03 0.16 -0.04 1.79 1.85 3kqbA1 LYS 204 HG2 -0.36 0.02 0.04 -0.04 1.46 1.12 3kqbA1 LYS 204 HG3 -1.10 -0.06 -0.11 -0.04 1.46 0.16 3kqbA1 LYS 204 HD2 0.11 0.01 -0.05 -0.04 1.69 1.72 3kqbA1 LYS 204 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 3kqbA1 LYS 204 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 3kqbA1 LYS 204 HE3 0.06 0.01 -0.01 -0.04 2.99 3.00 3kqbA1 ASP 205 H -0.12 0.04 -0.16 -0.55 8.40 7.62 3kqbA1 ASP 205 HA -0.06 -0.02 0.20 -0.75 4.63 3.99 3kqbA1 ASP 205 HB2 -0.00 0.11 -0.31 -0.04 2.71 2.48 3kqbA1 ASP 205 HB3 0.05 0.03 0.18 -0.04 2.70 2.91 3kqbA1 THR 206 H -0.03 0.29 -0.50 -0.55 8.28 7.50 3kqbA1 THR 206 HA -0.00 0.14 0.84 -0.75 4.39 4.61 3kqbA1 THR 206 HB 0.15 0.08 0.08 -0.04 4.32 4.59 3kqbA1 THR 206 HG23 -0.43 -0.01 -0.07 -0.04 1.22 0.67 3kqbA1 TYR 207 H -0.03 0.23 0.11 -0.55 8.29 8.04 3kqbA1 TYR 207 HA -0.10 0.18 0.69 -0.75 4.56 4.57 3kqbA1 TYR 207 HB2 -0.98 0.03 0.10 -0.04 3.06 2.17 3kqbA1 TYR 207 HB3 -0.70 -0.00 -0.12 -0.04 2.98 2.12 3kqbA1 TYR 207 HD2 0.07 0.01 -0.18 -0.04 7.15 7.01 3kqbA1 TYR 207 HE2 0.12 0.03 -0.13 -0.04 6.85 6.83 3kqbA1 PHE 208 H 0.15 0.65 0.30 -0.55 8.34 8.89 3kqbA1 PHE 208 HA -0.06 0.23 0.94 -0.75 4.62 4.97 3kqbA1 PHE 208 HB2 0.05 0.00 0.08 -0.04 3.15 3.25 3kqbA1 PHE 208 HB3 0.08 0.06 -0.09 -0.04 3.06 3.06 3kqbA1 PHE 208 HD2 0.13 0.09 -0.28 -0.04 7.28 7.19 3kqbA1 PHE 208 HE2 0.16 0.06 -0.09 -0.04 7.38 7.47 3kqbA1 PHE 208 HZ -0.00 0.01 -0.08 -0.04 7.32 7.20 3kqbA1 VAL 209 H 0.04 0.69 0.23 -0.55 8.24 8.64 3kqbA1 VAL 209 HA 0.03 0.06 0.77 -0.75 4.13 4.23 3kqbA1 VAL 209 HB -0.05 -0.02 0.04 -0.04 2.12 2.05 3kqbA1 VAL 209 HG13 0.07 0.04 -0.03 -0.04 0.97 1.01 3kqbA1 VAL 209 HG23 0.11 -0.02 -0.01 -0.04 0.95 0.99 3kqbA1 THR 210 H 0.19 0.58 0.52 -0.55 8.28 9.02 3kqbA1 THR 210 HA 0.12 0.06 0.85 -0.75 4.39 4.67 3kqbA1 THR 210 HB 0.09 -0.02 -0.08 -0.04 4.32 4.27 3kqbA1 THR 210 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 3kqbA1 GLY 211 H 0.28 0.49 0.38 -0.55 8.43 9.04 3kqbA1 GLY 211 HA2 0.31 0.30 0.81 -0.51 4.01 4.92 3kqbA1 GLY 211 HA3 0.24 -0.00 0.27 -0.51 4.01 4.00 3kqbA1 ILE 212 H 0.16 0.36 0.22 -0.55 8.25 8.44 3kqbA1 ILE 212 HA 0.15 0.41 0.70 -0.75 4.18 4.68 3kqbA1 ILE 212 HB 0.05 -0.10 0.13 -0.04 1.89 1.94 3kqbA1 ILE 212 HG12 0.09 0.11 -0.16 -0.04 1.49 1.49 3kqbA1 ILE 212 HG13 0.12 -0.11 -0.38 -0.04 1.21 0.80 3kqbA1 ILE 212 HG23 0.03 0.09 -0.26 -0.04 0.93 0.75 3kqbA1 ILE 212 HD13 0.02 0.02 -0.04 -0.04 0.88 0.83 3kqbA1 VAL 213 H 0.15 0.56 -0.04 -0.55 8.24 8.35 3kqbA1 VAL 213 HA -0.40 0.03 0.33 -0.75 4.13 3.34 3kqbA1 VAL 213 HB 0.03 -0.13 0.00 -0.04 2.12 1.99 3kqbA1 VAL 213 HG13 -0.11 -0.01 -0.33 -0.04 0.97 0.48 3kqbA1 VAL 213 HG23 0.16 0.06 -0.15 -0.04 0.95 0.99 3kqbA1 SER 214 H -0.36 0.55 0.51 -0.55 8.46 8.62 3kqbA1 SER 214 HA 0.22 0.06 1.03 -0.75 4.49 5.04 3kqbA1 SER 214 HB2 0.04 -0.05 0.07 -0.04 3.95 3.97 3kqbA1 SER 214 HB3 -0.10 0.09 0.02 -0.04 3.93 3.89 3kqbA1 TRP 215 H -0.41 0.54 0.39 -0.55 7.97 7.94 3kqbA1 TRP 215 HA -0.12 0.09 0.58 -0.75 4.62 4.41 3kqbA1 TRP 215 HB2 -0.36 -0.00 0.13 -0.04 3.23 2.96 3kqbA1 TRP 215 HB3 -0.29 0.10 -0.13 -0.04 3.23 2.87 3kqbA1 TRP 215 HD1 0.13 -0.05 -0.19 -0.04 7.22 7.07 3kqbA1 TRP 215 HE1 0.01 0.01 -0.10 -0.04 10.20 10.08 3kqbA1 TRP 215 HE3 -0.26 0.03 -0.25 -0.04 7.59 7.07 3kqbA1 TRP 215 HZ2 0.00 0.05 -0.18 -0.04 7.44 7.27 3kqbA1 TRP 215 HZ3 0.01 -0.04 -0.12 -0.04 7.13 6.94 3kqbA1 TRP 215 HH2 0.12 0.00 -0.17 -0.04 7.19 7.10 3kqbA1 GLY 216 H 0.22 0.39 0.24 -0.55 8.43 8.73 3kqbA1 GLY 216 HA2 -0.21 0.10 0.42 -0.51 4.01 3.81 3kqbA1 GLY 216 HA3 -0.09 0.12 0.36 -0.51 4.01 3.90 3kqbA1 GLU 217 H 0.08 0.22 0.07 -0.55 8.60 8.42 3kqbA1 GLU 217 HA 0.14 0.05 0.75 -0.75 4.29 4.47 3kqbA1 GLU 217 HB2 0.12 0.05 0.20 -0.04 2.09 2.42 3kqbA1 GLU 217 HB3 0.13 0.02 0.10 -0.04 1.99 2.20 3kqbA1 GLU 217 HG2 0.39 0.02 0.04 -0.04 2.34 2.75 3kqbA1 GLU 217 HG3 0.50 -0.05 -0.03 -0.04 2.34 2.71 3kqbA1 GLY 218 H 0.05 0.15 0.11 -0.55 8.43 8.19 3kqbA1 GLY 218 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 3kqbA1 GLY 218 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 3kqbA1 CYS 220 H 0.02 0.20 0.13 -0.55 8.50 8.31 3kqbA1 CYS 220 HA 0.01 0.19 0.70 -0.75 4.58 4.73 3kqbA1 CYS 220 HB2 0.02 -0.10 -0.11 -0.04 2.97 2.74 3kqbA1 CYS 220 HB3 0.01 0.24 -0.13 -0.04 2.97 3.05 3kqbA1 ALA 221 H 0.01 0.20 -0.08 -0.55 8.40 7.98 3kqbA1 ALA 221 HA 0.03 0.11 0.01 -0.75 4.34 3.73 3kqbA1 ALA 221 HB3 0.02 -0.02 -0.34 -0.04 1.41 1.03 3kqbA1 ARG 222 H -0.01 -0.01 -0.64 -0.55 8.46 7.24 3kqbA1 ARG 222 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 3kqbA1 ARG 222 HB2 -0.02 0.04 -0.03 -0.04 1.90 1.86 3kqbA1 ARG 222 HB3 -0.02 0.10 -0.05 -0.04 1.80 1.79 3kqbA1 ARG 222 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 3kqbA1 ARG 222 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.47 3kqbA1 ARG 222 HD2 0.02 0.18 -0.11 -0.04 3.22 3.27 3kqbA1 ARG 222 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 3kqbA1 LYS 223 H -0.02 0.01 0.17 -0.55 8.42 8.03 3kqbA1 LYS 223 HA -0.04 0.25 0.46 -0.75 4.32 4.24 3kqbA1 LYS 223 HB2 -0.02 -0.10 0.18 -0.04 1.87 1.90 3kqbA1 LYS 223 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.85 3kqbA1 GLY 223 H -0.10 0.68 0.41 -0.55 8.43 8.88 3kqbA1 GLY 223 HA2 -0.13 -0.11 0.40 -0.51 4.01 3.66 3kqbA1 GLY 223 HA3 -0.08 0.02 0.41 -0.51 4.01 3.85 3kqbA1 LYS 224 H -0.25 0.45 -0.43 -0.55 8.42 7.63 3kqbA1 LYS 224 HA -0.28 0.16 0.81 -0.75 4.32 4.25 3kqbA1 LYS 224 HB2 -0.10 0.05 -0.08 -0.04 1.87 1.71 3kqbA1 LYS 224 HB3 -0.07 -0.15 0.10 -0.04 1.79 1.62 3kqbA1 LYS 224 HG2 -0.07 0.08 -0.39 -0.04 1.46 1.04 3kqbA1 LYS 224 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 3kqbA1 LYS 224 HD2 0.05 -0.19 0.07 -0.04 1.69 1.58 3kqbA1 LYS 224 HD3 -0.01 0.22 0.07 -0.04 1.68 1.91 3kqbA1 LYS 224 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 3kqbA1 LYS 224 HE3 0.03 -0.13 0.01 -0.04 2.99 2.86 3kqbA1 TYR 225 H -0.08 0.17 0.11 -0.55 8.29 7.94 3kqbA1 TYR 225 HA -0.02 0.18 0.79 -0.75 4.56 4.75 3kqbA1 TYR 225 HB2 -0.09 -0.03 -0.16 -0.04 3.06 2.75 3kqbA1 TYR 225 HB3 -0.04 0.04 -0.11 -0.04 2.98 2.82 3kqbA1 TYR 225 HD2 -0.02 -0.04 -0.34 -0.04 7.15 6.71 3kqbA1 TYR 225 HE2 0.01 -0.03 -0.45 -0.04 6.85 6.33 3kqbA1 GLY 226 H 0.11 0.49 0.34 -0.55 8.43 8.82 3kqbA1 GLY 226 HA2 -0.24 0.09 0.71 -0.51 4.01 4.06 3kqbA1 GLY 226 HA3 -0.13 -0.03 0.39 -0.51 4.01 3.72 3kqbA1 ILE 227 H -0.65 0.69 0.45 -0.55 8.25 8.19 3kqbA1 ILE 227 HA -0.49 0.31 1.01 -0.75 4.18 4.25 3kqbA1 ILE 227 HB -1.86 -0.11 0.10 -0.04 1.89 -0.02 3kqbA1 ILE 227 HG12 -1.14 0.09 -0.08 -0.04 1.49 0.32 3kqbA1 ILE 227 HG13 -2.66 -0.05 -0.14 -0.04 1.21 -1.69 3kqbA1 ILE 227 HG23 -0.50 -0.00 -0.11 -0.04 0.93 0.27 3kqbA1 ILE 227 HD13 -0.36 0.02 -0.26 -0.04 0.88 0.24 3kqbA1 TYR 228 H -0.47 0.65 0.35 -0.55 8.29 8.27 3kqbA1 TYR 228 HA -0.29 0.17 0.94 -0.75 4.56 4.62 3kqbA1 TYR 228 HB2 -2.03 0.02 -0.07 -0.04 3.06 0.94 3kqbA1 TYR 228 HB3 -0.63 -0.04 -0.12 -0.04 2.98 2.15 3kqbA1 TYR 228 HD2 -0.40 0.07 -0.41 -0.04 7.15 6.37 3kqbA1 TYR 228 HE2 -0.03 0.08 -0.16 -0.04 6.85 6.69 3kqbA1 THR 229 H 0.00 0.59 0.32 -0.55 8.28 8.65 3kqbA1 THR 229 HA 0.08 0.19 0.74 -0.75 4.39 4.65 3kqbA1 THR 229 HB 0.04 -0.08 0.15 -0.04 4.32 4.39 3kqbA1 THR 229 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.86 3kqbA1 LYS 230 H 0.22 0.80 0.19 -0.55 8.42 9.08 3kqbA1 LYS 230 HA 0.46 0.16 0.55 -0.75 4.32 4.73 3kqbA1 LYS 230 HB2 0.29 0.08 -0.25 -0.04 1.87 1.95 3kqbA1 LYS 230 HB3 0.15 -0.07 0.09 -0.04 1.79 1.92 3kqbA1 LYS 230 HG2 0.05 -0.26 -0.08 -0.04 1.46 1.12 3kqbA1 LYS 230 HG3 0.06 0.08 -0.00 -0.04 1.46 1.55 3kqbA1 LYS 230 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.52 3kqbA1 LYS 230 HD3 0.09 0.11 -0.12 -0.04 1.68 1.72 3kqbA1 LYS 230 HE2 -0.00 0.01 0.08 -0.04 2.99 3.04 3kqbA1 LYS 230 HE3 -0.04 -0.12 -0.00 -0.04 2.99 2.79 3kqbA1 VAL 231 H 0.26 0.61 0.16 -0.55 8.24 8.71 3kqbA1 VAL 231 HA 0.27 0.03 0.22 -0.75 4.13 3.90 3kqbA1 VAL 231 HB 0.17 0.08 -0.16 -0.04 2.12 2.16 3kqbA1 VAL 231 HG13 0.17 0.00 -0.18 -0.04 0.97 0.91 3kqbA1 VAL 231 HG23 0.18 0.02 -0.35 -0.04 0.95 0.76 3kqbA1 THR 232 H 0.09 0.19 -0.17 -0.55 8.28 7.83 3kqbA1 THR 232 HA 0.07 0.04 0.27 -0.75 4.39 4.02 3kqbA1 THR 232 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 3kqbA1 THR 232 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 3kqbA1 ALA 233 H 0.03 0.29 -0.36 -0.55 8.40 7.82 3kqbA1 ALA 233 HA -0.16 0.03 0.40 -0.75 4.34 3.85 3kqbA1 ALA 233 HB3 -0.34 0.06 0.08 -0.04 1.41 1.17 3kqbA1 PHE 234 H 0.20 0.57 -0.43 -0.55 8.34 8.12 3kqbA1 PHE 234 HA 0.18 0.12 0.88 -0.75 4.62 5.04 3kqbA1 PHE 234 HB2 0.14 0.12 -0.03 -0.04 3.15 3.33 3kqbA1 PHE 234 HB3 0.21 -0.09 0.09 -0.04 3.06 3.23 3kqbA1 PHE 234 HD2 -0.09 0.09 -0.10 -0.04 7.28 7.14 3kqbA1 PHE 234 HE2 -0.19 0.02 -0.02 -0.04 7.38 7.15 3kqbA1 PHE 234 HZ -0.32 -0.14 0.01 -0.04 7.32 6.82 3kqbA1 LEU 235 H 0.16 0.37 -0.02 -0.55 8.37 8.32 3kqbA1 LEU 235 HA 0.20 0.12 0.39 -0.75 4.35 4.30 3kqbA1 LEU 235 HB2 0.09 -0.04 0.15 -0.04 1.64 1.81 3kqbA1 LEU 235 HB3 0.10 0.04 0.06 -0.04 1.64 1.79 3kqbA1 LEU 235 HG 0.13 0.10 0.01 -0.04 1.64 1.85 3kqbA1 LEU 235 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 3kqbA1 LEU 235 HD23 0.13 0.03 -0.06 -0.04 0.89 0.95 3kqbA1 LYS 236 H 0.15 0.15 -0.11 -0.55 8.42 8.06 3kqbA1 LYS 236 HA 0.08 0.10 0.44 -0.75 4.32 4.19 3kqbA1 LYS 236 HB2 0.14 0.00 0.04 -0.04 1.87 2.01 3kqbA1 LYS 236 HB3 0.09 0.06 -0.02 -0.04 1.79 1.88 3kqbA1 LYS 236 HG2 0.06 0.02 0.02 -0.04 1.46 1.52 3kqbA1 LYS 236 HG3 0.07 -0.02 0.04 -0.04 1.46 1.51 3kqbA1 LYS 236 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 3kqbA1 LYS 236 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 3kqbA1 LYS 236 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 3kqbA1 LYS 236 HE3 0.03 -0.04 0.01 -0.04 2.99 2.96 3kqbA1 TRP 237 H 0.41 0.07 -0.25 -0.55 7.97 7.65 3kqbA1 TRP 237 HA 0.08 0.06 0.42 -0.75 4.62 4.42 3kqbA1 TRP 237 HB2 0.22 -0.03 0.08 -0.04 3.23 3.47 3kqbA1 TRP 237 HB3 0.33 0.12 0.10 -0.04 3.23 3.74 3kqbA1 TRP 237 HD1 0.02 -0.00 0.01 -0.04 7.22 7.21 3kqbA1 TRP 237 HE1 -0.24 -0.01 -0.02 -0.04 10.20 9.88 3kqbA1 TRP 237 HE3 0.18 0.10 -0.32 -0.04 7.59 7.50 3kqbA1 TRP 237 HZ2 0.00 0.03 -0.49 -0.04 7.44 6.94 3kqbA1 TRP 237 HZ3 0.06 0.02 -0.26 -0.04 7.13 6.90 3kqbA1 TRP 237 HH2 0.05 0.12 -0.15 -0.04 7.19 7.17 3kqbA1 ILE 238 H 0.41 0.59 -0.16 -0.55 8.25 8.55 3kqbA1 ILE 238 HA 0.06 0.02 0.36 -0.75 4.18 3.87 3kqbA1 ILE 238 HB 0.20 0.05 0.10 -0.04 1.89 2.20 3kqbA1 ILE 238 HG12 0.34 -0.02 -0.07 -0.04 1.49 1.70 3kqbA1 ILE 238 HG13 0.63 -0.00 -0.06 -0.04 1.21 1.73 3kqbA1 ILE 238 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.78 3kqbA1 ILE 238 HD13 0.26 -0.02 -0.18 -0.04 0.88 0.90 3kqbA1 ASP 239 H 0.06 0.64 -0.04 -0.55 8.40 8.51 3kqbA1 ASP 239 HA -0.06 0.03 0.36 -0.75 4.63 4.20 3kqbA1 ASP 239 HB2 0.03 0.14 0.18 -0.04 2.71 3.02 3kqbA1 ASP 239 HB3 0.00 -0.00 0.16 -0.04 2.70 2.82 3kqbA1 ARG 240 H -0.06 0.68 -0.12 -0.55 8.46 8.41 3kqbA1 ARG 240 HA -0.10 -0.01 0.28 -0.75 4.34 3.76 3kqbA1 ARG 240 HB2 -0.17 0.09 0.19 -0.04 1.90 1.96 3kqbA1 ARG 240 HB3 -0.19 -0.03 -0.04 -0.04 1.80 1.51 3kqbA1 ARG 240 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 3kqbA1 ARG 240 HG3 -0.02 0.05 0.03 -0.04 1.67 1.70 3kqbA1 ARG 240 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 3kqbA1 ARG 240 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3kqbA1 SER 241 H -0.40 0.53 -0.21 -0.55 8.46 7.83 3kqbA1 SER 241 HA -0.32 -0.04 0.36 -0.75 4.49 3.73 3kqbA1 SER 241 HB2 -0.43 0.18 0.12 -0.04 3.95 3.77 3kqbA1 SER 241 HB3 -0.34 -0.07 -0.01 -0.04 3.93 3.47 3kqbA1 MET 242 H -0.31 0.50 -0.37 -0.55 8.47 7.74 3kqbA1 MET 242 HA -1.12 0.05 0.53 -0.75 4.52 3.22 3kqbA1 MET 242 HB2 -0.28 0.16 0.08 -0.04 2.15 2.07 3kqbA1 MET 242 HB3 -0.43 -0.08 0.07 -0.04 2.03 1.55 3kqbA1 MET 242 HG2 -1.54 -0.08 -0.08 -0.04 2.63 0.89 3kqbA1 MET 242 HG3 -0.54 0.10 -0.09 -0.04 2.56 1.99 3kqbA1 MET 242 HE3 0.04 -0.02 -0.10 -0.04 2.10 1.98 3kqbA1 LYS 243 H -0.15 0.46 -0.21 -0.55 8.42 7.96 3kqbA1 LYS 243 HA -0.04 0.07 0.60 -0.75 4.32 4.20 3kqbA1 LYS 243 HB2 -0.07 0.15 0.10 -0.04 1.87 2.00 3kqbA1 LYS 243 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 3kqbA1 LYS 243 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 3kqbA1 LYS 243 HG3 -0.08 0.17 -0.04 -0.04 1.46 1.47 3kqbA1 LYS 243 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3kqbA1 LYS 243 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 3kqbA1 LYS 243 HE2 -0.06 0.09 0.02 -0.04 2.99 3.00 3kqbA1 LYS 243 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3kqbA1 THR 244 H -0.07 0.18 -0.42 -0.55 8.28 7.43 3kqbA1 THR 244 HA -0.02 0.17 0.58 -0.75 4.39 4.37 3kqbA1 THR 244 HB -0.04 -0.02 0.02 -0.04 4.32 4.24 3kqbA1 THR 244 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96