============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 8 1.000 49.311 25.582 15.875 -99.200 -91.000 TYR 11 0.840 45.263 18.558 16.280 -99.200 -91.000 HIS 15 0.900 43.117 14.891 15.002 -99.200 -91.000 TYR 34 0.840 50.663 38.179 15.465 -99.200 -91.000 PHE 39 1.000 44.924 37.029 18.446 -99.200 -91.000 TYR 41 0.840 34.947 29.808 17.331 -99.200 -91.000 PHE 66 1.000 10.191 44.189 12.293 -99.200 -91.000 TYR 85 0.840 42.063 53.185 20.845 -99.200 -91.000 TRP 88 1.040 36.692 41.809 23.092 -99.200 -91.000 TRP6 88 1.020 38.390 40.165 23.171 -99.200 -91.000 HIS 98 0.900 29.292 21.286 2.490 -99.200 -91.000 HIS 131 0.900 24.713 36.912 -2.504 -99.200 -91.000 PHE 140 1.000 29.687 43.296 14.754 -99.200 -91.000 HIS 146 0.900 39.660 44.425 9.431 -99.200 -91.000 PHE 147 1.000 32.819 41.574 4.457 -99.200 -91.000 TYR 149 0.840 31.026 35.932 5.426 -99.200 -91.000 PHE 152 1.000 37.275 27.797 3.199 -99.200 -91.000 PHE 158 1.000 28.434 25.764 -5.152 -99.200 -91.000 TYR 177 0.840 34.582 25.647 -16.839 -99.200 -91.000 TYR 193 0.840 31.535 45.043 -4.494 -99.200 -91.000 PHE 206 1.000 38.416 52.979 1.308 -99.200 -91.000 HIS 209 0.900 30.364 57.123 -12.558 -99.200 -91.000 TYR 222 0.840 40.104 31.363 -0.826 -99.200 -91.000 TRP 230 1.040 36.678 23.447 0.115 -99.200 -91.000 TRP6 230 1.020 38.601 24.738 -0.371 -99.200 -91.000 PHE 236 1.000 45.992 26.545 10.534 -99.200 -91.000 PHE 240 1.000 48.307 32.067 10.884 -99.200 -91.000 PHE 255 1.000 53.965 51.021 18.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckqA1 SER 17 HA 0.04 0.01 0.08 -0.75 4.49 3.87 1ckqA1 SER 17 HB2 0.06 -0.08 -0.49 -0.04 3.95 3.41 1ckqA1 SER 17 HB3 0.05 -0.12 0.00 -0.04 3.93 3.82 1ckqA1 GLN 18 H 0.04 0.12 0.01 -0.55 8.47 8.09 1ckqA1 GLN 18 HA 0.03 0.07 0.48 -0.75 4.36 4.18 1ckqA1 GLN 18 HB2 0.04 0.03 0.10 -0.04 2.15 2.29 1ckqA1 GLN 18 HB3 0.04 -0.03 0.16 -0.04 2.02 2.15 1ckqA1 GLN 18 HG2 0.03 0.01 -0.00 -0.04 2.40 2.39 1ckqA1 GLN 18 HG3 0.04 0.04 0.00 -0.04 2.39 2.43 1ckqA1 GLN 18 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1ckqA1 GLN 18 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 1ckqA1 GLY 19 H 0.02 0.21 0.24 -0.55 8.43 8.36 1ckqA1 GLY 19 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1ckqA1 GLY 19 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1ckqA1 VAL 20 H 0.03 0.22 0.23 -0.55 8.24 8.18 1ckqA1 VAL 20 HA 0.03 0.06 0.47 -0.75 4.13 3.94 1ckqA1 VAL 20 HB 0.29 -0.00 0.07 -0.04 2.12 2.44 1ckqA1 VAL 20 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 1ckqA1 VAL 20 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 1ckqA1 ILE 21 H 0.03 0.53 -0.23 -0.55 8.25 8.03 1ckqA1 ILE 21 HA 0.09 0.04 0.36 -0.75 4.18 3.91 1ckqA1 ILE 21 HB -0.00 -0.02 -0.12 -0.04 1.89 1.71 1ckqA1 ILE 21 HG12 -0.56 -0.01 -0.01 -0.04 1.49 0.88 1ckqA1 ILE 21 HG13 -0.09 0.06 0.09 -0.04 1.21 1.24 1ckqA1 ILE 21 HG23 -0.10 -0.00 -0.05 -0.04 0.93 0.73 1ckqA1 ILE 21 HD13 0.02 -0.01 0.02 -0.04 0.88 0.86 1ckqA1 GLY 22 H 0.05 0.37 -0.69 -0.55 8.43 7.62 1ckqA1 GLY 22 HA2 0.06 0.08 0.42 -0.51 4.01 4.06 1ckqA1 GLY 22 HA3 0.03 0.24 0.17 -0.51 4.01 3.95 1ckqA1 ILE 23 H 0.02 0.22 -0.26 -0.55 8.25 7.68 1ckqA1 ILE 23 HA -0.06 0.07 0.46 -0.75 4.18 3.90 1ckqA1 ILE 23 HB -0.14 0.11 0.17 -0.04 1.89 1.99 1ckqA1 ILE 23 HG12 -0.06 -0.00 -0.00 -0.04 1.49 1.38 1ckqA1 ILE 23 HG13 -0.04 0.07 0.02 -0.04 1.21 1.22 1ckqA1 ILE 23 HG23 -0.27 -0.00 -0.11 -0.04 0.93 0.50 1ckqA1 ILE 23 HD13 -0.07 -0.00 -0.02 -0.04 0.88 0.74 1ckqA1 PHE 24 H 0.11 0.58 -0.08 -0.55 8.34 8.39 1ckqA1 PHE 24 HA -0.20 0.06 0.41 -0.75 4.62 4.13 1ckqA1 PHE 24 HB2 -0.20 0.08 0.08 -0.04 3.15 3.07 1ckqA1 PHE 24 HB3 -0.78 -0.03 -0.06 -0.04 3.06 2.14 1ckqA1 PHE 24 HD2 -0.15 0.13 -0.05 -0.04 7.28 7.17 1ckqA1 PHE 24 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.18 1ckqA1 PHE 24 HZ -0.06 0.06 -0.11 -0.04 7.32 7.16 1ckqA1 GLY 25 H -0.00 0.37 -0.45 -0.55 8.43 7.81 1ckqA1 GLY 25 HA2 -0.19 -0.00 0.44 -0.51 4.01 3.75 1ckqA1 GLY 25 HA3 0.06 0.15 0.29 -0.51 4.01 4.00 1ckqA1 ASP 26 H -0.02 0.46 -0.26 -0.55 8.40 8.04 1ckqA1 ASP 26 HA -0.01 -0.01 0.48 -0.75 4.63 4.33 1ckqA1 ASP 26 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 1ckqA1 ASP 26 HB3 -0.02 0.12 0.09 -0.04 2.70 2.85 1ckqA1 TYR 27 H 0.05 0.38 -0.33 -0.55 8.29 7.84 1ckqA1 TYR 27 HA -0.01 0.07 0.46 -0.75 4.56 4.32 1ckqA1 TYR 27 HB2 -0.12 0.06 0.08 -0.04 3.06 3.04 1ckqA1 TYR 27 HB3 -0.12 0.15 0.09 -0.04 2.98 3.06 1ckqA1 TYR 27 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1ckqA1 TYR 27 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 1ckqA1 ALA 28 H -0.03 0.37 -0.29 -0.55 8.40 7.90 1ckqA1 ALA 28 HA -0.06 0.05 0.44 -0.75 4.34 4.01 1ckqA1 ALA 28 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 1ckqA1 LYS 29 H -0.04 0.49 -0.19 -0.55 8.42 8.13 1ckqA1 LYS 29 HA -0.03 -0.11 0.48 -0.75 4.32 3.91 1ckqA1 LYS 29 HB2 -0.00 -0.10 0.14 -0.04 1.87 1.87 1ckqA1 LYS 29 HB3 -0.03 0.17 0.15 -0.04 1.79 2.05 1ckqA1 LYS 29 HG2 -0.04 0.10 -0.14 -0.04 1.46 1.34 1ckqA1 LYS 29 HG3 -0.01 -0.12 0.09 -0.04 1.46 1.38 1ckqA1 LYS 29 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1ckqA1 LYS 29 HD3 0.01 -0.11 0.02 -0.04 1.68 1.56 1ckqA1 LYS 29 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 1ckqA1 LYS 29 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.96 1ckqA1 ALA 30 H -0.12 0.47 -0.22 -0.55 8.40 7.98 1ckqA1 ALA 30 HA -0.18 0.03 0.40 -0.75 4.34 3.84 1ckqA1 ALA 30 HB3 -0.31 0.02 0.10 -0.04 1.41 1.19 1ckqA1 HIS 31 H -0.16 0.20 -0.45 -0.55 8.41 7.46 1ckqA1 HIS 31 HA -0.13 0.22 0.87 -0.75 4.63 4.84 1ckqA1 HIS 31 HB2 -0.31 0.01 0.01 -0.04 3.26 2.94 1ckqA1 HIS 31 HB3 -0.17 -0.05 0.05 -0.04 3.20 2.99 1ckqA1 HIS 31 HD2 -0.13 -0.01 -0.01 -0.04 6.97 6.77 1ckqA1 HIS 31 HE1 -0.22 -0.03 -0.03 -0.04 7.75 7.43 1ckqA1 ASP 32 H -0.05 0.19 -0.20 -0.55 8.40 7.79 1ckqA1 ASP 32 HA -0.02 -0.10 0.38 -0.75 4.63 4.14 1ckqA1 ASP 32 HB2 -0.03 0.06 -0.10 -0.04 2.71 2.60 1ckqA1 ASP 32 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 1ckqA1 LEU 33 H -0.02 0.23 -0.04 -0.55 8.37 7.99 1ckqA1 LEU 33 HA -0.02 0.08 0.35 -0.75 4.35 4.00 1ckqA1 LEU 33 HB2 -0.02 -0.06 -0.05 -0.04 1.64 1.47 1ckqA1 LEU 33 HB3 -0.02 -0.06 -0.09 -0.04 1.64 1.43 1ckqA1 LEU 33 HG -0.06 0.03 0.01 -0.04 1.64 1.58 1ckqA1 LEU 33 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 1ckqA1 LEU 33 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.69 1ckqA1 ALA 34 H -0.01 0.10 0.16 -0.55 8.40 8.09 1ckqA1 ALA 34 HA -0.01 0.17 0.49 -0.75 4.34 4.23 1ckqA1 ALA 34 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 1ckqA1 VAL 35 H -0.03 0.18 0.11 -0.55 8.24 7.95 1ckqA1 VAL 35 HA -0.08 0.10 0.27 -0.75 4.13 3.66 1ckqA1 VAL 35 HB -0.11 0.03 0.02 -0.04 2.12 2.02 1ckqA1 VAL 35 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.80 1ckqA1 VAL 35 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1ckqA1 GLY 36 H 0.01 0.09 -0.16 -0.55 8.43 7.82 1ckqA1 GLY 36 HA2 0.09 0.21 0.43 -0.51 4.01 4.23 1ckqA1 GLY 36 HA3 0.05 0.14 0.31 -0.51 4.01 3.99 1ckqA1 GLU 37 H -0.02 0.11 -0.31 -0.55 8.60 7.83 1ckqA1 GLU 37 HA -0.10 0.12 0.51 -0.75 4.29 4.06 1ckqA1 GLU 37 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1ckqA1 GLU 37 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1ckqA1 GLU 37 HG2 -0.02 -0.09 0.02 -0.04 2.34 2.20 1ckqA1 GLU 37 HG3 -0.03 0.05 0.03 -0.04 2.34 2.34 1ckqA1 VAL 38 H -0.01 0.37 -0.35 -0.55 8.24 7.69 1ckqA1 VAL 38 HA 0.07 0.07 0.54 -0.75 4.13 4.05 1ckqA1 VAL 38 HB -0.00 0.10 -0.01 -0.04 2.12 2.17 1ckqA1 VAL 38 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.90 1ckqA1 VAL 38 HG23 -0.01 0.06 -0.22 -0.04 0.95 0.73 1ckqA1 SER 39 H 0.01 0.41 -0.23 -0.55 8.46 8.11 1ckqA1 SER 39 HA 0.08 0.02 0.40 -0.75 4.49 4.23 1ckqA1 SER 39 HB2 0.19 0.18 0.14 -0.04 3.95 4.42 1ckqA1 SER 39 HB3 0.29 -0.07 -0.05 -0.04 3.93 4.06 1ckqA1 LYS 40 H -0.17 0.26 -0.34 -0.55 8.42 7.62 1ckqA1 LYS 40 HA -0.22 0.07 0.43 -0.75 4.32 3.85 1ckqA1 LYS 40 HB2 -0.17 0.11 0.07 -0.04 1.87 1.84 1ckqA1 LYS 40 HB3 -0.18 -0.01 -0.01 -0.04 1.79 1.55 1ckqA1 LYS 40 HG2 -0.95 -0.03 -0.01 -0.04 1.46 0.43 1ckqA1 LYS 40 HG3 -0.82 0.22 0.06 -0.04 1.46 0.87 1ckqA1 LYS 40 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 1ckqA1 LYS 40 HD3 -0.21 -0.00 -0.02 -0.04 1.68 1.41 1ckqA1 LYS 40 HE2 -0.30 0.03 -0.10 -0.04 2.99 2.57 1ckqA1 LYS 40 HE3 -0.12 -0.03 -0.06 -0.04 2.99 2.75 1ckqA1 LEU 41 H 0.02 0.24 -0.46 -0.55 8.37 7.62 1ckqA1 LEU 41 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1ckqA1 LEU 41 HB2 0.06 0.12 0.13 -0.04 1.64 1.90 1ckqA1 LEU 41 HB3 0.16 0.13 0.06 -0.04 1.64 1.94 1ckqA1 LEU 41 HG -0.10 -0.05 -0.08 -0.04 1.64 1.37 1ckqA1 LEU 41 HD13 0.15 -0.00 0.01 -0.04 0.93 1.04 1ckqA1 LEU 41 HD23 -0.19 0.03 -0.03 -0.04 0.89 0.66 1ckqA1 VAL 42 H 0.14 0.38 -0.37 -0.55 8.24 7.83 1ckqA1 VAL 42 HA 0.24 0.01 0.40 -0.75 4.13 4.03 1ckqA1 VAL 42 HB 0.06 0.17 0.05 -0.04 2.12 2.36 1ckqA1 VAL 42 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1ckqA1 VAL 42 HG23 0.03 0.09 -0.05 -0.04 0.95 0.98 1ckqA1 LYS 43 H 0.03 0.34 -0.39 -0.55 8.42 7.85 1ckqA1 LYS 43 HA -0.13 0.06 0.36 -0.75 4.32 3.85 1ckqA1 LYS 43 HB2 0.10 -0.03 -0.04 -0.04 1.87 1.86 1ckqA1 LYS 43 HB3 0.08 0.09 0.06 -0.04 1.79 1.98 1ckqA1 LYS 43 HG2 0.02 0.31 0.07 -0.04 1.46 1.82 1ckqA1 LYS 43 HG3 0.05 -0.01 -0.43 -0.04 1.46 1.03 1ckqA1 LYS 43 HD2 0.14 -0.02 -0.19 -0.04 1.69 1.58 1ckqA1 LYS 43 HD3 0.13 -0.05 -0.07 -0.04 1.68 1.65 1ckqA1 LYS 43 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 1ckqA1 LYS 43 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ckqA1 LYS 44 H -0.02 0.32 -0.30 -0.55 8.42 7.87 1ckqA1 LYS 44 HA 0.01 0.08 0.39 -0.75 4.32 4.04 1ckqA1 LYS 44 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 1ckqA1 LYS 44 HB3 0.09 -0.03 -0.02 -0.04 1.79 1.79 1ckqA1 LYS 44 HG2 0.03 -0.01 0.00 -0.04 1.46 1.45 1ckqA1 LYS 44 HG3 0.01 0.17 0.05 -0.04 1.46 1.64 1ckqA1 LYS 44 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1ckqA1 LYS 44 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 1ckqA1 LYS 44 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1ckqA1 LYS 44 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1ckqA1 ALA 45 H -0.23 0.46 -0.21 -0.55 8.40 7.88 1ckqA1 ALA 45 HA -0.67 0.02 0.39 -0.75 4.34 3.32 1ckqA1 ALA 45 HB3 -0.45 0.02 0.05 -0.04 1.41 0.99 1ckqA1 LEU 46 H -0.11 0.47 -0.29 -0.55 8.37 7.89 1ckqA1 LEU 46 HA 0.08 -0.00 0.41 -0.75 4.35 4.09 1ckqA1 LEU 46 HB2 -0.78 0.10 0.08 -0.04 1.64 1.01 1ckqA1 LEU 46 HB3 -1.30 -0.00 -0.06 -0.04 1.64 0.23 1ckqA1 LEU 46 HG -0.13 0.16 0.02 -0.04 1.64 1.65 1ckqA1 LEU 46 HD13 -0.32 -0.03 -0.14 -0.04 0.93 0.39 1ckqA1 LEU 46 HD23 -0.28 -0.02 -0.09 -0.04 0.89 0.46 1ckqA1 SER 47 H -0.12 0.42 -0.27 -0.55 8.46 7.94 1ckqA1 SER 47 HA 0.30 0.20 0.41 -0.75 4.49 4.65 1ckqA1 SER 47 HB2 0.06 0.05 0.11 -0.04 3.95 4.14 1ckqA1 SER 47 HB3 0.15 -0.02 0.05 -0.04 3.93 4.07 1ckqA1 ASN 48 H 0.00 0.25 -0.44 -0.55 8.53 7.80 1ckqA1 ASN 48 HA 0.06 0.05 0.42 -0.75 4.76 4.54 1ckqA1 ASN 48 HB2 0.06 0.13 0.11 -0.04 2.88 3.15 1ckqA1 ASN 48 HB3 0.01 0.06 0.07 -0.04 2.79 2.89 1ckqA1 ASN 48 HD21 0.09 -0.07 -0.02 -0.04 7.03 6.99 1ckqA1 ASN 48 HD22 0.08 0.01 -0.15 -0.04 7.74 7.64 1ckqA1 GLU 49 H 0.00 0.35 -0.16 -0.55 8.60 8.24 1ckqA1 GLU 49 HA -0.12 0.03 0.56 -0.75 4.29 4.00 1ckqA1 GLU 49 HB2 -0.23 0.05 0.06 -0.04 2.09 1.93 1ckqA1 GLU 49 HB3 -0.43 -0.07 0.04 -0.04 1.99 1.49 1ckqA1 GLU 49 HG2 0.03 0.42 0.10 -0.04 2.34 2.85 1ckqA1 GLU 49 HG3 0.24 -0.09 -0.03 -0.04 2.34 2.42 1ckqA1 TYR 50 H 0.17 0.53 -0.27 -0.55 8.29 8.17 1ckqA1 TYR 50 HA 0.08 0.15 0.87 -0.75 4.56 4.90 1ckqA1 TYR 50 HB2 0.36 0.09 0.18 -0.04 3.06 3.64 1ckqA1 TYR 50 HB3 0.13 -0.08 0.06 -0.04 2.98 3.05 1ckqA1 TYR 50 HD2 0.06 0.12 0.01 -0.04 7.15 7.30 1ckqA1 TYR 50 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1ckqA1 PRO 51 HA 0.12 0.25 0.60 -0.51 4.44 4.90 1ckqA1 PRO 51 HB2 0.05 -0.04 0.03 -0.04 2.28 2.28 1ckqA1 PRO 51 HB3 0.05 0.05 0.10 -0.04 2.02 2.19 1ckqA1 PRO 51 HG2 0.04 -0.01 0.05 -0.04 2.03 2.06 1ckqA1 PRO 51 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1ckqA1 PRO 51 HD2 0.04 0.11 0.08 -0.04 3.68 3.87 1ckqA1 PRO 51 HD3 0.02 0.26 -0.33 -0.04 3.65 3.56 1ckqA1 GLN 52 H 0.09 0.07 -0.22 -0.55 8.47 7.86 1ckqA1 GLN 52 HA 0.01 0.06 0.45 -0.75 4.36 4.13 1ckqA1 GLN 52 HB2 0.03 -0.09 -0.04 -0.04 2.15 2.00 1ckqA1 GLN 52 HB3 -0.03 0.29 0.09 -0.04 2.02 2.33 1ckqA1 GLN 52 HG2 -0.02 0.28 0.04 -0.04 2.40 2.66 1ckqA1 GLN 52 HG3 0.00 -0.09 -0.02 -0.04 2.39 2.24 1ckqA1 GLN 52 HE21 0.01 -0.05 0.05 -0.04 6.97 6.93 1ckqA1 GLN 52 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 1ckqA1 LEU 53 H 0.12 0.25 -0.50 -0.55 8.37 7.69 1ckqA1 LEU 53 HA -0.15 0.16 0.84 -0.75 4.35 4.45 1ckqA1 LEU 53 HB2 0.02 0.11 -0.02 -0.04 1.64 1.71 1ckqA1 LEU 53 HB3 -0.52 -0.04 -0.01 -0.04 1.64 1.03 1ckqA1 LEU 53 HG 0.01 -0.08 -0.21 -0.04 1.64 1.32 1ckqA1 LEU 53 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.63 1ckqA1 LEU 53 HD23 -0.17 0.04 -0.07 -0.04 0.89 0.65 1ckqA1 SER 54 H -0.33 0.15 0.19 -0.55 8.46 7.92 1ckqA1 SER 54 HA 0.03 0.20 0.90 -0.75 4.49 4.86 1ckqA1 SER 54 HB2 -0.23 -0.09 0.14 -0.04 3.95 3.73 1ckqA1 SER 54 HB3 0.10 0.02 0.01 -0.04 3.93 4.01 1ckqA1 PHE 55 H 0.30 0.23 0.21 -0.55 8.34 8.53 1ckqA1 PHE 55 HA 0.31 0.37 1.12 -0.75 4.62 5.66 1ckqA1 PHE 55 HB2 0.12 -0.00 0.03 -0.04 3.15 3.26 1ckqA1 PHE 55 HB3 0.13 -0.05 0.09 -0.04 3.06 3.19 1ckqA1 PHE 55 HD2 0.09 0.06 -0.16 -0.04 7.28 7.23 1ckqA1 PHE 55 HE2 0.03 0.12 -0.16 -0.04 7.38 7.33 1ckqA1 PHE 55 HZ -0.18 -0.01 -0.11 -0.04 7.32 6.97 1ckqA1 ARG 56 H 0.34 0.44 0.35 -0.55 8.46 9.03 1ckqA1 ARG 56 HA 0.12 0.11 0.67 -0.75 4.34 4.49 1ckqA1 ARG 56 HB2 -0.17 0.01 0.07 -0.04 1.90 1.77 1ckqA1 ARG 56 HB3 -0.17 0.08 -0.26 -0.04 1.80 1.40 1ckqA1 ARG 56 HG2 -0.48 -0.01 -0.15 -0.04 1.67 0.98 1ckqA1 ARG 56 HG3 -0.26 -0.03 -0.39 -0.04 1.67 0.95 1ckqA1 ARG 56 HD2 -0.61 0.02 -0.13 -0.04 3.22 2.46 1ckqA1 ARG 56 HD3 -1.90 0.03 -0.14 -0.04 3.22 1.17 1ckqA1 TYR 57 H 0.12 0.20 0.21 -0.55 8.29 8.28 1ckqA1 TYR 57 HA -0.00 0.36 1.14 -0.75 4.56 5.30 1ckqA1 TYR 57 HB2 0.02 -0.00 -0.01 -0.04 3.06 3.03 1ckqA1 TYR 57 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.01 1ckqA1 TYR 57 HD2 -0.01 -0.01 -0.24 -0.04 7.15 6.86 1ckqA1 TYR 57 HE2 -0.01 0.06 -0.10 -0.04 6.85 6.75 1ckqA1 ARG 58 H -0.63 0.73 0.41 -0.55 8.46 8.42 1ckqA1 ARG 58 HA -0.21 0.12 0.92 -0.75 4.34 4.42 1ckqA1 ARG 58 HB2 -0.21 0.02 -0.18 -0.04 1.90 1.50 1ckqA1 ARG 58 HB3 -0.22 -0.01 0.05 -0.04 1.80 1.58 1ckqA1 ARG 58 HG2 -0.15 0.17 0.11 -0.04 1.67 1.75 1ckqA1 ARG 58 HG3 -0.14 -0.06 0.16 -0.04 1.67 1.59 1ckqA1 ARG 58 HD2 -0.12 -0.01 0.06 -0.04 3.22 3.10 1ckqA1 ARG 58 HD3 -0.19 0.00 -0.03 -0.04 3.22 2.96 1ckqA1 ASP 59 H -0.15 0.17 0.19 -0.55 8.40 8.06 1ckqA1 ASP 59 HA -0.23 0.15 0.92 -0.75 4.63 4.71 1ckqA1 ASP 59 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 1ckqA1 ASP 59 HB3 0.09 0.02 0.03 -0.04 2.70 2.79 1ckqA1 SER 60 H -0.13 0.14 0.03 -0.55 8.46 7.96 1ckqA1 SER 60 HA -0.09 0.29 0.80 -0.75 4.49 4.74 1ckqA1 SER 60 HB2 -0.05 0.07 -0.25 -0.04 3.95 3.68 1ckqA1 SER 60 HB3 -0.06 -0.06 -0.08 -0.04 3.93 3.69 1ckqA1 ILE 61 H -0.10 0.47 0.24 -0.55 8.25 8.31 1ckqA1 ILE 61 HA -0.14 0.14 0.81 -0.75 4.18 4.23 1ckqA1 ILE 61 HB -0.21 -0.04 0.11 -0.04 1.89 1.71 1ckqA1 ILE 61 HG12 -0.17 0.07 -0.06 -0.04 1.49 1.30 1ckqA1 ILE 61 HG13 -0.14 -0.08 -0.51 -0.04 1.21 0.44 1ckqA1 ILE 61 HG23 -0.53 0.03 -0.11 -0.04 0.93 0.29 1ckqA1 ILE 61 HD13 -0.23 0.01 -0.10 -0.04 0.88 0.52 1ckqA1 LYS 62 H -0.10 0.15 0.14 -0.55 8.42 8.06 1ckqA1 LYS 62 HA -0.06 0.13 0.80 -0.75 4.32 4.44 1ckqA1 LYS 62 HB2 -0.04 0.09 0.19 -0.04 1.87 2.08 1ckqA1 LYS 62 HB3 -0.04 0.06 0.09 -0.04 1.79 1.86 1ckqA1 LYS 62 HG2 -0.05 0.02 0.14 -0.04 1.46 1.53 1ckqA1 LYS 62 HG3 -0.04 -0.24 0.04 -0.04 1.46 1.17 1ckqA1 LYS 62 HD2 -0.03 0.04 0.03 -0.04 1.69 1.69 1ckqA1 LYS 62 HD3 -0.02 0.05 0.02 -0.04 1.68 1.68 1ckqA1 LYS 62 HE2 -0.02 -0.11 0.05 -0.04 2.99 2.88 1ckqA1 LYS 62 HE3 -0.02 0.06 0.08 -0.04 2.99 3.06 1ckqA1 LYS 63 H -0.04 0.77 0.26 -0.55 8.42 8.86 1ckqA1 LYS 63 HA -0.06 0.06 0.44 -0.75 4.32 4.00 1ckqA1 LYS 63 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 1ckqA1 LYS 63 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.78 1ckqA1 LYS 63 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1ckqA1 LYS 63 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1ckqA1 LYS 63 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1ckqA1 LYS 63 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1ckqA1 LYS 63 HE2 -0.00 0.03 0.03 -0.04 2.99 3.00 1ckqA1 LYS 63 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1ckqA1 THR 64 H -0.03 0.12 -0.24 -0.55 8.28 7.58 1ckqA1 THR 64 HA -0.01 0.14 0.46 -0.75 4.39 4.23 1ckqA1 THR 64 HB -0.01 -0.03 0.03 -0.04 4.32 4.26 1ckqA1 THR 64 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1ckqA1 GLU 65 H -0.04 0.23 -0.25 -0.55 8.60 7.99 1ckqA1 GLU 65 HA 0.06 0.11 0.49 -0.75 4.29 4.19 1ckqA1 GLU 65 HB2 -0.17 0.14 0.11 -0.04 2.09 2.13 1ckqA1 GLU 65 HB3 0.04 0.05 -0.00 -0.04 1.99 2.04 1ckqA1 GLU 65 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1ckqA1 GLU 65 HG3 -0.04 -0.11 0.08 -0.04 2.34 2.23 1ckqA1 ILE 66 H -0.09 0.22 -0.13 -0.55 8.25 7.70 1ckqA1 ILE 66 HA 0.26 0.10 0.43 -0.75 4.18 4.21 1ckqA1 ILE 66 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1ckqA1 ILE 66 HG12 -0.41 0.03 -0.02 -0.04 1.49 1.04 1ckqA1 ILE 66 HG13 -0.28 0.04 -0.01 -0.04 1.21 0.91 1ckqA1 ILE 66 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 1ckqA1 ILE 66 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 1ckqA1 ASN 67 H 0.02 0.48 -0.14 -0.55 8.53 8.35 1ckqA1 ASN 67 HA 0.03 -0.03 0.43 -0.75 4.76 4.43 1ckqA1 ASN 67 HB2 0.00 0.01 0.17 -0.04 2.88 3.03 1ckqA1 ASN 67 HB3 0.00 0.21 0.10 -0.04 2.79 3.06 1ckqA1 ASN 67 HD21 -0.03 0.19 0.02 -0.04 7.03 7.17 1ckqA1 ASN 67 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.55 1ckqA1 GLU 68 H 0.06 0.31 -0.34 -0.55 8.60 8.08 1ckqA1 GLU 68 HA 0.03 0.05 0.45 -0.75 4.29 4.07 1ckqA1 GLU 68 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 1ckqA1 GLU 68 HB3 0.08 0.09 0.16 -0.04 1.99 2.28 1ckqA1 GLU 68 HG2 0.05 -0.04 0.01 -0.04 2.34 2.32 1ckqA1 GLU 68 HG3 0.04 -0.00 -0.02 -0.04 2.34 2.31 1ckqA1 ALA 69 H 0.14 0.41 -0.16 -0.55 8.40 8.24 1ckqA1 ALA 69 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1ckqA1 ALA 69 HB3 0.11 0.03 0.17 -0.04 1.41 1.69 1ckqA1 LEU 70 H 0.07 0.36 -0.24 -0.55 8.37 8.02 1ckqA1 LEU 70 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1ckqA1 LEU 70 HB2 0.05 0.13 0.12 -0.04 1.64 1.89 1ckqA1 LEU 70 HB3 0.02 0.02 -0.31 -0.04 1.64 1.34 1ckqA1 LEU 70 HG 0.02 -0.10 -0.00 -0.04 1.64 1.51 1ckqA1 LEU 70 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1ckqA1 LEU 70 HD23 0.03 -0.04 -0.04 -0.04 0.89 0.80 1ckqA1 LYS 71 H 0.03 0.39 -0.25 -0.55 8.42 8.03 1ckqA1 LYS 71 HA 0.01 0.25 0.48 -0.75 4.32 4.30 1ckqA1 LYS 71 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 1ckqA1 LYS 71 HB3 0.00 -0.11 0.01 -0.04 1.79 1.65 1ckqA1 LYS 71 HG2 0.00 0.24 0.07 -0.04 1.46 1.73 1ckqA1 LYS 71 HG3 0.01 0.20 0.11 -0.04 1.46 1.74 1ckqA1 LYS 71 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.56 1ckqA1 LYS 71 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1ckqA1 LYS 71 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.79 1ckqA1 LYS 71 HE3 -0.01 0.02 -0.14 -0.04 2.99 2.82 1ckqA1 LYS 72 H 0.01 0.30 -0.32 -0.55 8.42 7.85 1ckqA1 LYS 72 HA -0.00 0.01 0.37 -0.75 4.32 3.95 1ckqA1 LYS 72 HB2 -0.00 0.15 0.06 -0.04 1.87 2.03 1ckqA1 LYS 72 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1ckqA1 LYS 72 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1ckqA1 LYS 72 HG3 0.01 0.34 0.13 -0.04 1.46 1.90 1ckqA1 LYS 72 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1ckqA1 LYS 72 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1ckqA1 LYS 72 HE2 0.03 0.01 -0.15 -0.04 2.99 2.84 1ckqA1 LYS 72 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 1ckqA1 ILE 73 H 0.00 0.23 -0.44 -0.55 8.25 7.49 1ckqA1 ILE 73 HA -0.00 0.06 0.56 -0.75 4.18 4.04 1ckqA1 ILE 73 HB 0.00 0.12 0.14 -0.04 1.89 2.11 1ckqA1 ILE 73 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 1ckqA1 ILE 73 HG13 -0.00 0.12 0.03 -0.04 1.21 1.31 1ckqA1 ILE 73 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.76 1ckqA1 ILE 73 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.74 1ckqA1 ASP 74 H 0.00 0.51 -0.00 -0.55 8.40 8.36 1ckqA1 ASP 74 HA -0.00 0.15 0.65 -0.75 4.63 4.68 1ckqA1 ASP 74 HB2 0.00 0.07 -0.17 -0.04 2.71 2.57 1ckqA1 ASP 74 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 1ckqA1 PRO 75 HA -0.00 0.21 0.53 -0.51 4.44 4.66 1ckqA1 PRO 75 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 1ckqA1 PRO 75 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1ckqA1 PRO 75 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.01 1ckqA1 PRO 75 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1ckqA1 PRO 75 HD2 -0.00 0.07 0.23 -0.04 3.68 3.95 1ckqA1 PRO 75 HD3 -0.00 0.21 0.11 -0.04 3.65 3.92 1ckqA1 ASP 76 H -0.00 0.07 -0.33 -0.55 8.40 7.59 1ckqA1 ASP 76 HA -0.00 0.17 0.63 -0.75 4.63 4.67 1ckqA1 ASP 76 HB2 -0.00 0.00 -0.01 -0.04 2.71 2.66 1ckqA1 ASP 76 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.75 1ckqA1 LEU 77 H 0.00 0.48 -0.36 -0.55 8.37 7.94 1ckqA1 LEU 77 HA 0.00 0.05 0.82 -0.75 4.35 4.46 1ckqA1 LEU 77 HB2 0.01 0.32 0.08 -0.04 1.64 2.01 1ckqA1 LEU 77 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.49 1ckqA1 LEU 77 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 1ckqA1 LEU 77 HD13 0.00 -0.00 -0.22 -0.04 0.93 0.67 1ckqA1 LEU 77 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1ckqA1 GLY 78 H 0.00 0.08 0.12 -0.55 8.43 8.09 1ckqA1 GLY 78 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 1ckqA1 GLY 78 HA3 0.01 0.19 0.49 -0.51 4.01 4.18 1ckqA1 GLY 79 H -0.02 0.08 -0.23 -0.55 8.43 7.72 1ckqA1 GLY 79 HA2 -0.03 0.23 0.67 -0.51 4.01 4.36 1ckqA1 GLY 79 HA3 -0.03 0.06 0.22 -0.51 4.01 3.75 1ckqA1 THR 80 H -0.06 0.22 -0.39 -0.55 8.28 7.51 1ckqA1 THR 80 HA -0.21 0.18 0.78 -0.75 4.39 4.39 1ckqA1 THR 80 HB -0.04 -0.04 -0.02 -0.04 4.32 4.18 1ckqA1 THR 80 HG23 -0.24 -0.01 -0.14 -0.04 1.22 0.78 1ckqA1 LEU 81 H -0.44 0.27 -0.05 -0.55 8.37 7.61 1ckqA1 LEU 81 HA -0.11 0.00 0.49 -0.75 4.35 3.98 1ckqA1 LEU 81 HB2 -0.08 0.17 -0.28 -0.04 1.64 1.41 1ckqA1 LEU 81 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.45 1ckqA1 LEU 81 HG -0.03 -0.10 -0.51 -0.04 1.64 0.96 1ckqA1 LEU 81 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1ckqA1 LEU 81 HD23 -0.03 0.05 -0.06 -0.04 0.89 0.81 1ckqA1 PHE 82 H 0.08 0.10 0.07 -0.55 8.34 8.04 1ckqA1 PHE 82 HA -0.00 0.22 0.76 -0.75 4.62 4.84 1ckqA1 PHE 82 HB2 -0.00 -0.03 0.09 -0.04 3.15 3.16 1ckqA1 PHE 82 HB3 -0.00 0.04 0.02 -0.04 3.06 3.08 1ckqA1 PHE 82 HD2 -0.00 0.01 -0.00 -0.04 7.28 7.24 1ckqA1 PHE 82 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 1ckqA1 PHE 82 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1ckqA1 VAL 83 H 0.12 0.09 0.00 -0.55 8.24 7.90 1ckqA1 VAL 83 HA 0.05 0.21 0.86 -0.75 4.13 4.50 1ckqA1 VAL 83 HB 0.05 -0.05 0.15 -0.04 2.12 2.23 1ckqA1 VAL 83 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1ckqA1 VAL 83 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 1ckqA1 SER 84 H 0.02 0.26 -0.02 -0.55 8.46 8.17 1ckqA1 SER 84 HA -0.01 0.07 0.25 -0.75 4.49 4.06 1ckqA1 SER 84 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1ckqA1 SER 84 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1ckqA1 ASN 85 H 0.01 0.06 -0.29 -0.55 8.53 7.77 1ckqA1 ASN 85 HA -0.01 0.23 0.98 -0.75 4.76 5.21 1ckqA1 ASN 85 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 1ckqA1 ASN 85 HB3 -0.00 0.03 0.01 -0.04 2.79 2.78 1ckqA1 ASN 85 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1ckqA1 ASN 85 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1ckqA1 SER 86 H 0.00 0.38 -0.22 -0.55 8.46 8.07 1ckqA1 SER 86 HA 0.00 0.08 0.57 -0.75 4.49 4.38 1ckqA1 SER 86 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1ckqA1 SER 86 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1ckqA1 SER 87 H -0.01 0.28 0.26 -0.55 8.46 8.45 1ckqA1 SER 87 HA -0.04 0.02 0.64 -0.75 4.49 4.36 1ckqA1 SER 87 HB2 -0.05 0.01 -0.07 -0.04 3.95 3.80 1ckqA1 SER 87 HB3 -0.03 0.06 -0.27 -0.04 3.93 3.65 1ckqA1 ILE 88 H -0.06 0.50 0.28 -0.55 8.25 8.43 1ckqA1 ILE 88 HA -0.01 0.14 0.88 -0.75 4.18 4.44 1ckqA1 ILE 88 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1ckqA1 ILE 88 HG12 -0.08 0.13 0.10 -0.04 1.49 1.59 1ckqA1 ILE 88 HG13 -0.07 -0.05 0.06 -0.04 1.21 1.11 1ckqA1 ILE 88 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1ckqA1 ILE 88 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.74 1ckqA1 LYS 89 H -0.01 0.15 0.05 -0.55 8.42 8.05 1ckqA1 LYS 89 HA -0.04 0.35 1.07 -0.75 4.32 4.94 1ckqA1 LYS 89 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 1ckqA1 LYS 89 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1ckqA1 LYS 89 HG2 -0.03 0.24 0.06 -0.04 1.46 1.68 1ckqA1 LYS 89 HG3 -0.02 -0.10 -0.21 -0.04 1.46 1.09 1ckqA1 LYS 89 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1ckqA1 LYS 89 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1ckqA1 LYS 89 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1ckqA1 LYS 89 HE3 -0.00 0.11 -0.01 -0.04 2.99 3.04 1ckqA1 PRO 90 HA -0.00 -0.00 0.59 -0.51 4.44 4.52 1ckqA1 PRO 90 HB2 -0.08 0.02 0.16 -0.04 2.28 2.34 1ckqA1 PRO 90 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 1ckqA1 PRO 90 HG2 -0.05 0.11 -0.04 -0.04 2.03 2.01 1ckqA1 PRO 90 HG3 0.01 -0.02 -0.04 -0.04 2.03 1.94 1ckqA1 PRO 90 HD2 -0.07 0.16 0.07 -0.04 3.68 3.80 1ckqA1 PRO 90 HD3 -0.04 0.13 -0.29 -0.04 3.65 3.41 1ckqA1 ASP 91 H -0.01 0.10 0.30 -0.55 8.40 8.24 1ckqA1 ASP 91 HA 0.01 0.16 0.42 -0.75 4.63 4.46 1ckqA1 ASP 91 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 1ckqA1 ASP 91 HB3 0.01 0.07 0.22 -0.04 2.70 2.95 1ckqA1 GLY 92 H -0.03 0.26 -0.40 -0.55 8.43 7.71 1ckqA1 GLY 92 HA2 0.04 -0.04 0.43 -0.51 4.01 3.93 1ckqA1 GLY 92 HA3 -0.01 -0.04 0.02 -0.51 4.01 3.47 1ckqA1 GLY 93 H -0.03 0.37 -0.09 -0.55 8.43 8.14 1ckqA1 GLY 93 HA2 -0.17 0.08 0.43 -0.51 4.01 3.84 1ckqA1 GLY 93 HA3 -0.21 0.05 0.53 -0.51 4.01 3.88 1ckqA1 ILE 94 H -0.62 0.56 0.42 -0.55 8.25 8.06 1ckqA1 ILE 94 HA -0.10 0.32 1.06 -0.75 4.18 4.70 1ckqA1 ILE 94 HB -0.17 -0.07 0.04 -0.04 1.89 1.65 1ckqA1 ILE 94 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.26 1ckqA1 ILE 94 HG13 -0.10 0.14 -0.17 -0.04 1.21 1.04 1ckqA1 ILE 94 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 1ckqA1 ILE 94 HD13 -0.14 -0.05 -0.33 -0.04 0.88 0.32 1ckqA1 VAL 95 H 0.00 0.60 0.41 -0.55 8.24 8.70 1ckqA1 VAL 95 HA 0.09 0.31 1.14 -0.75 4.13 4.92 1ckqA1 VAL 95 HB 0.07 -0.09 0.10 -0.04 2.12 2.16 1ckqA1 VAL 95 HG13 0.15 0.01 -0.08 -0.04 0.97 1.02 1ckqA1 VAL 95 HG23 0.15 -0.00 -0.12 -0.04 0.95 0.94 1ckqA1 GLU 96 H 0.19 0.55 0.39 -0.55 8.60 9.18 1ckqA1 GLU 96 HA 0.21 0.16 0.98 -0.75 4.29 4.88 1ckqA1 GLU 96 HB2 0.17 -0.02 -0.10 -0.04 2.09 2.11 1ckqA1 GLU 96 HB3 0.44 0.02 -0.12 -0.04 1.99 2.28 1ckqA1 GLU 96 HG2 0.17 -0.01 -0.34 -0.04 2.34 2.12 1ckqA1 GLU 96 HG3 0.08 -0.09 -0.71 -0.04 2.34 1.58 1ckqA1 VAL 97 H 0.22 0.54 0.33 -0.55 8.24 8.78 1ckqA1 VAL 97 HA -0.10 0.37 1.01 -0.75 4.13 4.66 1ckqA1 VAL 97 HB -0.01 -0.05 -0.13 -0.04 2.12 1.89 1ckqA1 VAL 97 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 1ckqA1 VAL 97 HG23 -0.67 0.05 -0.04 -0.04 0.95 0.25 1ckqA1 LYS 98 H -0.51 0.40 0.27 -0.55 8.42 8.02 1ckqA1 LYS 98 HA -0.76 0.18 0.80 -0.75 4.32 3.78 1ckqA1 LYS 98 HB2 -1.80 -0.04 -0.02 -0.04 1.87 -0.03 1ckqA1 LYS 98 HB3 -0.63 -0.03 0.16 -0.04 1.79 1.25 1ckqA1 LYS 98 HG2 -0.47 0.14 -0.11 -0.04 1.46 0.97 1ckqA1 LYS 98 HG3 -0.84 -0.03 -0.31 -0.04 1.46 0.23 1ckqA1 LYS 98 HD2 -0.40 0.06 -0.05 -0.04 1.69 1.25 1ckqA1 LYS 98 HD3 -0.89 -0.04 -0.09 -0.04 1.68 0.61 1ckqA1 LYS 98 HE2 -0.25 0.03 -0.03 -0.04 2.99 2.70 1ckqA1 LYS 98 HE3 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1ckqA1 ASP 99 H -0.28 0.51 0.24 -0.55 8.40 8.32 1ckqA1 ASP 99 HA -0.21 0.24 0.81 -0.75 4.63 4.71 1ckqA1 ASP 99 HB2 -0.14 0.10 0.34 -0.04 2.71 2.97 1ckqA1 ASP 99 HB3 -0.09 0.04 0.09 -0.04 2.70 2.70 1ckqA1 ASP 100 H -0.32 0.60 0.30 -0.55 8.40 8.44 1ckqA1 ASP 100 HA -0.24 0.14 0.43 -0.75 4.63 4.20 1ckqA1 ASP 100 HB2 -0.67 0.02 0.06 -0.04 2.71 2.08 1ckqA1 ASP 100 HB3 -0.32 0.02 0.11 -0.04 2.70 2.46 1ckqA1 TYR 101 H -0.20 0.02 -0.41 -0.55 8.29 7.14 1ckqA1 TYR 101 HA -0.06 0.25 0.83 -0.75 4.56 4.82 1ckqA1 TYR 101 HB2 -0.06 -0.05 0.02 -0.04 3.06 2.92 1ckqA1 TYR 101 HB3 -0.04 0.05 0.14 -0.04 2.98 3.09 1ckqA1 TYR 101 HD2 -0.04 0.03 -0.01 -0.04 7.15 7.09 1ckqA1 TYR 101 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1ckqA1 GLY 102 H -0.14 0.43 -0.28 -0.55 8.43 7.89 1ckqA1 GLY 102 HA2 -0.20 0.07 0.26 -0.51 4.01 3.62 1ckqA1 GLY 102 HA3 -0.07 0.10 0.42 -0.51 4.01 3.95 1ckqA1 GLU 103 H -0.07 -0.05 -0.34 -0.55 8.60 7.60 1ckqA1 GLU 103 HA -0.03 0.18 0.85 -0.75 4.29 4.53 1ckqA1 GLU 103 HB2 0.03 -0.04 -0.04 -0.04 2.09 2.00 1ckqA1 GLU 103 HB3 0.02 0.05 -0.13 -0.04 1.99 1.89 1ckqA1 GLU 103 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 1ckqA1 GLU 103 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 1ckqA1 TRP 104 H 0.26 0.13 0.14 -0.55 7.97 7.95 1ckqA1 TRP 104 HA -0.01 0.29 0.73 -0.75 4.62 4.88 1ckqA1 TRP 104 HB2 0.04 -0.03 0.08 -0.04 3.23 3.27 1ckqA1 TRP 104 HB3 0.03 -0.02 -0.11 -0.04 3.23 3.08 1ckqA1 TRP 104 HD1 0.02 -0.01 0.03 -0.04 7.22 7.22 1ckqA1 TRP 104 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 1ckqA1 TRP 104 HE3 -0.00 -0.05 -0.47 -0.04 7.59 7.02 1ckqA1 TRP 104 HZ2 0.00 0.00 -0.10 -0.04 7.44 7.30 1ckqA1 TRP 104 HZ3 -0.02 0.07 -0.39 -0.04 7.13 6.75 1ckqA1 TRP 104 HH2 -0.00 0.02 -0.27 -0.04 7.19 6.90 1ckqA1 ARG 105 H 0.14 0.72 0.37 -0.55 8.46 9.13 1ckqA1 ARG 105 HA 0.08 0.14 0.88 -0.75 4.34 4.68 1ckqA1 ARG 105 HB2 0.06 -0.02 0.06 -0.04 1.90 1.95 1ckqA1 ARG 105 HB3 0.10 0.04 0.01 -0.04 1.80 1.91 1ckqA1 ARG 105 HG2 -0.01 0.07 -0.13 -0.04 1.67 1.56 1ckqA1 ARG 105 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1ckqA1 ARG 105 HD2 0.03 0.11 -0.24 -0.04 3.22 3.08 1ckqA1 ARG 105 HD3 0.03 -0.06 -0.17 -0.04 3.22 2.98 1ckqA1 VAL 106 H 0.07 0.16 0.10 -0.55 8.24 8.02 1ckqA1 VAL 106 HA 0.14 0.09 0.65 -0.75 4.13 4.26 1ckqA1 VAL 106 HB 0.14 -0.02 0.03 -0.04 2.12 2.23 1ckqA1 VAL 106 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 1ckqA1 VAL 106 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1ckqA1 VAL 107 H 0.12 0.61 0.45 -0.55 8.24 8.88 1ckqA1 VAL 107 HA 0.15 0.16 0.83 -0.75 4.13 4.52 1ckqA1 VAL 107 HB 0.12 -0.03 -0.09 -0.04 2.12 2.08 1ckqA1 VAL 107 HG13 0.01 -0.04 0.02 -0.04 0.97 0.92 1ckqA1 VAL 107 HG23 0.16 0.02 -0.15 -0.04 0.95 0.95 1ckqA1 LEU 108 H 0.04 0.26 0.26 -0.55 8.37 8.38 1ckqA1 LEU 108 HA -0.06 0.24 0.61 -0.75 4.35 4.38 1ckqA1 LEU 108 HB2 -0.04 0.16 -0.19 -0.04 1.64 1.53 1ckqA1 LEU 108 HB3 -0.00 -0.11 -0.05 -0.04 1.64 1.45 1ckqA1 LEU 108 HG -0.06 -0.05 -0.38 -0.04 1.64 1.11 1ckqA1 LEU 108 HD13 -0.10 0.03 0.01 -0.04 0.93 0.83 1ckqA1 LEU 108 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 1ckqA1 VAL 109 H -0.19 0.62 0.22 -0.55 8.24 8.34 1ckqA1 VAL 109 HA -0.17 0.31 0.91 -0.75 4.13 4.43 1ckqA1 VAL 109 HB -0.41 -0.05 0.05 -0.04 2.12 1.67 1ckqA1 VAL 109 HG13 -0.31 0.01 -0.10 -0.04 0.97 0.52 1ckqA1 VAL 109 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 1ckqA1 ALA 110 H -0.16 0.38 0.04 -0.55 8.40 8.12 1ckqA1 ALA 110 HA -0.31 0.34 1.17 -0.75 4.34 4.80 1ckqA1 ALA 110 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 1ckqA1 GLU 111 H -0.12 0.57 0.37 -0.55 8.60 8.87 1ckqA1 GLU 111 HA -0.05 -0.06 0.71 -0.75 4.29 4.14 1ckqA1 GLU 111 HB2 -0.10 0.07 -0.25 -0.04 2.09 1.78 1ckqA1 GLU 111 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1ckqA1 GLU 111 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 1ckqA1 GLU 111 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1ckqA1 ALA 112 H -0.04 0.20 0.18 -0.55 8.40 8.20 1ckqA1 ALA 112 HA -0.00 0.24 1.01 -0.75 4.34 4.83 1ckqA1 ALA 112 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 1ckqA1 LYS 113 H -0.09 0.70 0.36 -0.55 8.42 8.83 1ckqA1 LYS 113 HA -0.23 0.17 1.02 -0.75 4.32 4.52 1ckqA1 LYS 113 HB2 -0.08 0.01 0.04 -0.04 1.87 1.79 1ckqA1 LYS 113 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 1ckqA1 LYS 113 HG2 -0.05 -0.09 -0.24 -0.04 1.46 1.04 1ckqA1 LYS 113 HG3 -0.03 0.03 -0.05 -0.04 1.46 1.37 1ckqA1 LYS 113 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1ckqA1 LYS 113 HD3 -0.04 0.10 -0.07 -0.04 1.68 1.63 1ckqA1 LYS 113 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1ckqA1 LYS 113 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ckqA1 HIS 114 H 0.00 0.23 0.23 -0.55 8.41 8.33 1ckqA1 HIS 114 HA 0.25 0.36 1.03 -0.75 4.63 5.52 1ckqA1 HIS 114 HB2 0.11 -0.03 0.03 -0.04 3.26 3.33 1ckqA1 HIS 114 HB3 0.13 0.01 0.01 -0.04 3.20 3.30 1ckqA1 HIS 114 HD2 0.07 0.01 -0.04 -0.04 6.97 6.96 1ckqA1 HIS 114 HE1 0.11 -0.03 -0.15 -0.04 7.75 7.65 1ckqA1 GLN 115 H 0.36 0.58 0.33 -0.55 8.47 9.21 1ckqA1 GLN 115 HA 0.12 0.03 0.49 -0.75 4.36 4.25 1ckqA1 GLN 115 HB2 0.24 0.13 -0.17 -0.04 2.15 2.31 1ckqA1 GLN 115 HB3 0.03 0.00 -0.05 -0.04 2.02 1.97 1ckqA1 GLN 115 HG2 -0.04 -0.02 -0.10 -0.04 2.40 2.20 1ckqA1 GLN 115 HG3 0.05 -0.00 0.11 -0.04 2.39 2.51 1ckqA1 GLN 115 HE21 0.01 0.22 -0.20 -0.04 6.97 6.96 1ckqA1 GLN 115 HE22 -0.09 0.01 -0.07 -0.04 7.69 7.51 1ckqA1 GLY 116 H 0.02 0.16 0.09 -0.55 8.43 8.16 1ckqA1 GLY 116 HA2 -0.03 0.07 0.45 -0.51 4.01 3.99 1ckqA1 GLY 116 HA3 -0.07 0.06 0.89 -0.51 4.01 4.39 1ckqA1 LYS 117 H 0.00 0.23 0.13 -0.55 8.42 8.22 1ckqA1 LYS 117 HA 0.01 0.22 0.92 -0.75 4.32 4.72 1ckqA1 LYS 117 HB2 0.01 0.06 0.20 -0.04 1.87 2.10 1ckqA1 LYS 117 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1ckqA1 LYS 117 HG2 0.01 -0.13 0.08 -0.04 1.46 1.38 1ckqA1 LYS 117 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 1ckqA1 LYS 117 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1ckqA1 LYS 117 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 1ckqA1 LYS 117 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1ckqA1 LYS 117 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1ckqA1 ASP 118 H -0.01 0.08 -0.15 -0.55 8.40 7.77 1ckqA1 ASP 118 HA -0.00 0.19 0.53 -0.75 4.63 4.59 1ckqA1 ASP 118 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1ckqA1 ASP 118 HB3 -0.01 0.15 0.05 -0.04 2.70 2.85 1ckqA1 ILE 119 H 0.00 0.05 -0.05 -0.55 8.25 7.70 1ckqA1 ILE 119 HA -0.00 0.14 0.37 -0.75 4.18 3.94 1ckqA1 ILE 119 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1ckqA1 ILE 119 HG12 0.00 0.07 -0.01 -0.04 1.49 1.51 1ckqA1 ILE 119 HG13 0.00 -0.18 0.05 -0.04 1.21 1.05 1ckqA1 ILE 119 HG23 -0.00 0.04 -0.11 -0.04 0.93 0.81 1ckqA1 ILE 119 HD13 0.01 0.05 -0.01 -0.04 0.88 0.88 1ckqA1 ILE 120 H 0.00 -0.03 -0.40 -0.55 8.25 7.27 1ckqA1 ILE 120 HA -0.00 0.13 0.39 -0.75 4.18 3.94 1ckqA1 ILE 120 HB 0.00 0.07 0.06 -0.04 1.89 1.97 1ckqA1 ILE 120 HG12 -0.00 0.07 -0.02 -0.04 1.49 1.50 1ckqA1 ILE 120 HG13 0.00 -0.14 -0.00 -0.04 1.21 1.03 1ckqA1 ILE 120 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1ckqA1 ILE 120 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 1ckqA1 ASN 121 H 0.00 0.21 -0.19 -0.55 8.53 8.00 1ckqA1 ASN 121 HA 0.00 0.02 0.47 -0.75 4.76 4.49 1ckqA1 ASN 121 HB2 -0.00 0.02 0.23 -0.04 2.88 3.09 1ckqA1 ASN 121 HB3 -0.00 0.17 -0.00 -0.04 2.79 2.91 1ckqA1 ASN 121 HD21 0.00 -0.11 -0.07 -0.04 7.03 6.82 1ckqA1 ASN 121 HD22 -0.00 -0.07 -0.08 -0.04 7.74 7.55 1ckqA1 ILE 122 H -0.00 0.49 -0.00 -0.55 8.25 8.18 1ckqA1 ILE 122 HA -0.00 0.23 0.61 -0.75 4.18 4.26 1ckqA1 ILE 122 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 1ckqA1 ILE 122 HG12 -0.00 0.24 0.15 -0.04 1.49 1.84 1ckqA1 ILE 122 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.04 1ckqA1 ILE 122 HG23 -0.00 -0.02 0.06 -0.04 0.93 0.93 1ckqA1 ILE 122 HD13 -0.00 -0.05 -0.07 -0.04 0.88 0.73 1ckqA1 ARG 123 H -0.00 0.16 -0.49 -0.55 8.46 7.57 1ckqA1 ARG 123 HA -0.00 0.09 0.46 -0.75 4.34 4.14 1ckqA1 ARG 123 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 1ckqA1 ARG 123 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.70 1ckqA1 ARG 123 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1ckqA1 ARG 123 HG3 -0.00 -0.12 -0.03 -0.04 1.67 1.48 1ckqA1 ARG 123 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.11 1ckqA1 ARG 123 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 1ckqA1 ASN 124 H -0.00 0.20 -0.40 -0.55 8.53 7.78 1ckqA1 ASN 124 HA -0.00 0.12 0.76 -0.75 4.76 4.89 1ckqA1 ASN 124 HB2 -0.00 0.06 0.13 -0.04 2.88 3.02 1ckqA1 ASN 124 HB3 -0.00 -0.13 0.17 -0.04 2.79 2.79 1ckqA1 ASN 124 HD21 -0.00 -0.04 -0.09 -0.04 7.03 6.86 1ckqA1 ASN 124 HD22 -0.00 0.11 -0.13 -0.04 7.74 7.68 1ckqA1 GLY 125 H -0.00 0.11 0.10 -0.55 8.43 8.09 1ckqA1 GLY 125 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 1ckqA1 GLY 125 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1ckqA1 LEU 126 H -0.00 0.34 -0.45 -0.55 8.37 7.71 1ckqA1 LEU 126 HA -0.00 0.09 0.70 -0.75 4.35 4.39 1ckqA1 LEU 126 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 1ckqA1 LEU 126 HB3 0.00 0.05 0.11 -0.04 1.64 1.76 1ckqA1 LEU 126 HG 0.00 -0.01 -0.41 -0.04 1.64 1.18 1ckqA1 LEU 126 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1ckqA1 LEU 126 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1ckqA1 LEU 127 H -0.00 0.20 0.14 -0.55 8.37 8.17 1ckqA1 LEU 127 HA -0.00 0.24 0.75 -0.75 4.35 4.58 1ckqA1 LEU 127 HB2 -0.00 0.06 -0.02 -0.04 1.64 1.64 1ckqA1 LEU 127 HB3 -0.00 -0.13 -0.42 -0.04 1.64 1.05 1ckqA1 LEU 127 HG -0.00 0.02 -0.11 -0.04 1.64 1.50 1ckqA1 LEU 127 HD13 -0.00 0.01 -0.35 -0.04 0.93 0.54 1ckqA1 LEU 127 HD23 -0.00 -0.03 -0.21 -0.04 0.89 0.60 1ckqA1 VAL 128 H -0.00 0.50 0.08 -0.55 8.24 8.27 1ckqA1 VAL 128 HA 0.00 0.25 0.81 -0.75 4.13 4.44 1ckqA1 VAL 128 HB -0.00 -0.17 0.08 -0.04 2.12 1.99 1ckqA1 VAL 128 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 1ckqA1 VAL 128 HG23 -0.00 0.03 -0.38 -0.04 0.95 0.55 1ckqA1 GLY 129 H -0.00 0.14 0.11 -0.55 8.43 8.13 1ckqA1 GLY 129 HA2 -0.00 0.05 0.41 -0.51 4.01 3.95 1ckqA1 GLY 129 HA3 -0.00 0.11 0.90 -0.51 4.01 4.51 1ckqA1 LYS 130 H -0.00 0.16 0.18 -0.55 8.42 8.21 1ckqA1 LYS 130 HA 0.00 0.13 0.42 -0.75 4.32 4.11 1ckqA1 LYS 130 HB2 -0.00 0.08 0.11 -0.04 1.87 2.01 1ckqA1 LYS 130 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.88 1ckqA1 LYS 130 HG2 -0.00 0.09 -0.19 -0.04 1.46 1.31 1ckqA1 LYS 130 HG3 -0.00 0.05 0.00 -0.04 1.46 1.48 1ckqA1 LYS 130 HD2 -0.00 0.03 0.10 -0.04 1.69 1.78 1ckqA1 LYS 130 HD3 -0.00 -0.27 0.18 -0.04 1.68 1.55 1ckqA1 LYS 130 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1ckqA1 LYS 130 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1ckqA1 ARG 131 H -0.00 -0.07 -0.22 -0.55 8.46 7.61 1ckqA1 ARG 131 HA -0.00 0.23 0.69 -0.75 4.34 4.50 1ckqA1 ARG 131 HB2 -0.00 -0.10 -0.02 -0.04 1.90 1.74 1ckqA1 ARG 131 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.82 1ckqA1 ARG 131 HG2 -0.00 0.08 -0.03 -0.04 1.67 1.68 1ckqA1 ARG 131 HG3 -0.00 -0.10 -0.10 -0.04 1.67 1.43 1ckqA1 ARG 131 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1ckqA1 ARG 131 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1ckqA1 GLY 132 H -0.00 -0.05 -0.50 -0.55 8.43 7.33 1ckqA1 GLY 132 HA2 -0.00 0.08 -0.06 -0.51 4.01 3.52 1ckqA1 GLY 132 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 1ckqA1 ASP 133 H -0.00 -0.06 0.02 -0.55 8.40 7.81 1ckqA1 ASP 133 HA -0.00 0.22 0.70 -0.75 4.63 4.80 1ckqA1 ASP 133 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 1ckqA1 ASP 133 HB3 -0.00 0.15 -0.25 -0.04 2.70 2.56 1ckqA1 GLN 134 H -0.00 0.40 0.22 -0.55 8.47 8.54 1ckqA1 GLN 134 HA -0.00 0.13 0.79 -0.75 4.36 4.52 1ckqA1 GLN 134 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.09 1ckqA1 GLN 134 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1ckqA1 GLN 134 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 1ckqA1 GLN 134 HG3 -0.00 -0.14 0.06 -0.04 2.39 2.27 1ckqA1 GLN 134 HE21 -0.00 -0.12 0.08 -0.04 6.97 6.88 1ckqA1 GLN 134 HE22 -0.00 0.29 0.08 -0.04 7.69 8.02 1ckqA1 ASP 135 H -0.00 0.12 0.19 -0.55 8.40 8.16 1ckqA1 ASP 135 HA -0.00 0.22 0.57 -0.75 4.63 4.66 1ckqA1 ASP 135 HB2 -0.00 -0.07 0.11 -0.04 2.71 2.70 1ckqA1 ASP 135 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 1ckqA1 LEU 136 H -0.00 0.04 -0.00 -0.55 8.37 7.85 1ckqA1 LEU 136 HA -0.01 0.19 0.90 -0.75 4.35 4.68 1ckqA1 LEU 136 HB2 -0.01 -0.02 -0.06 -0.04 1.64 1.52 1ckqA1 LEU 136 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1ckqA1 LEU 136 HG -0.00 -0.05 -0.22 -0.04 1.64 1.33 1ckqA1 LEU 136 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1ckqA1 LEU 136 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.79 1ckqA1 MET 137 H -0.01 0.13 0.10 -0.55 8.47 8.14 1ckqA1 MET 137 HA -0.01 0.11 0.74 -0.75 4.52 4.62 1ckqA1 MET 137 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.08 1ckqA1 MET 137 HB3 -0.01 -0.11 0.06 -0.04 2.03 1.93 1ckqA1 MET 137 HG2 -0.00 -0.07 -0.05 -0.04 2.63 2.47 1ckqA1 MET 137 HG3 -0.01 0.22 -0.33 -0.04 2.56 2.40 1ckqA1 MET 137 HE3 0.00 -0.03 0.01 -0.04 2.10 2.04 1ckqA1 ALA 138 H -0.01 0.09 0.10 -0.55 8.40 8.04 1ckqA1 ALA 138 HA -0.01 0.14 0.54 -0.75 4.34 4.25 1ckqA1 ALA 138 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1ckqA1 ALA 139 H -0.02 0.54 0.36 -0.55 8.40 8.73 1ckqA1 ALA 139 HA -0.03 -0.16 0.47 -0.75 4.34 3.86 1ckqA1 ALA 139 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 1ckqA1 GLY 140 H -0.01 -0.05 0.17 -0.55 8.43 7.98 1ckqA1 GLY 140 HA2 0.00 0.21 0.54 -0.51 4.01 4.26 1ckqA1 GLY 140 HA3 0.01 -0.09 0.41 -0.51 4.01 3.82 1ckqA1 ASN 141 H 0.02 0.10 0.19 -0.55 8.53 8.30 1ckqA1 ASN 141 HA 0.04 0.25 0.93 -0.75 4.76 5.23 1ckqA1 ASN 141 HB2 0.03 0.00 0.18 -0.04 2.88 3.05 1ckqA1 ASN 141 HB3 0.02 0.14 -0.09 -0.04 2.79 2.82 1ckqA1 ASN 141 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 1ckqA1 ASN 141 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 1ckqA1 ALA 142 H 0.04 0.10 0.10 -0.55 8.40 8.10 1ckqA1 ALA 142 HA 0.04 0.13 0.42 -0.75 4.34 4.18 1ckqA1 ALA 142 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1ckqA1 ILE 143 H 0.11 0.08 -0.51 -0.55 8.25 7.38 1ckqA1 ILE 143 HA 0.11 0.08 0.41 -0.75 4.18 4.03 1ckqA1 ILE 143 HB 0.29 -0.04 -0.04 -0.04 1.89 2.07 1ckqA1 ILE 143 HG12 0.30 0.04 -0.14 -0.04 1.49 1.65 1ckqA1 ILE 143 HG13 0.11 0.02 -0.06 -0.04 1.21 1.24 1ckqA1 ILE 143 HG23 0.20 0.02 -0.17 -0.04 0.93 0.95 1ckqA1 ILE 143 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.86 1ckqA1 GLU 144 H 0.09 0.51 -0.29 -0.55 8.60 8.36 1ckqA1 GLU 144 HA 0.21 0.16 0.44 -0.75 4.29 4.34 1ckqA1 GLU 144 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 1ckqA1 GLU 144 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1ckqA1 GLU 144 HG2 0.06 0.06 0.09 -0.04 2.34 2.52 1ckqA1 GLU 144 HG3 0.07 -0.03 0.14 -0.04 2.34 2.48 1ckqA1 ARG 145 H 0.07 0.37 -0.34 -0.55 8.46 8.01 1ckqA1 ARG 145 HA 0.06 0.07 0.40 -0.75 4.34 4.11 1ckqA1 ARG 145 HB2 0.05 0.08 0.07 -0.04 1.90 2.06 1ckqA1 ARG 145 HB3 0.04 -0.04 0.07 -0.04 1.80 1.82 1ckqA1 ARG 145 HG2 0.03 -0.01 0.07 -0.04 1.67 1.71 1ckqA1 ARG 145 HG3 0.04 0.08 0.14 -0.04 1.67 1.89 1ckqA1 ARG 145 HD2 0.03 -0.01 0.05 -0.04 3.22 3.24 1ckqA1 ARG 145 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 1ckqA1 SER 146 H 0.06 0.41 -0.43 -0.55 8.46 7.95 1ckqA1 SER 146 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 1ckqA1 SER 146 HB2 -0.11 0.11 0.03 -0.04 3.95 3.94 1ckqA1 SER 146 HB3 -0.09 -0.05 -0.01 -0.04 3.93 3.74 1ckqA1 HIS 147 H 0.17 0.42 -0.38 -0.55 8.41 8.08 1ckqA1 HIS 147 HA -0.08 0.04 0.39 -0.75 4.63 4.22 1ckqA1 HIS 147 HB2 -0.03 0.11 0.08 -0.04 3.26 3.37 1ckqA1 HIS 147 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 1ckqA1 HIS 147 HD2 -0.01 0.13 0.17 -0.04 6.97 7.22 1ckqA1 HIS 147 HE1 -0.06 -0.18 -0.07 -0.04 7.75 7.39 1ckqA1 LYS 148 H 0.06 0.53 -0.20 -0.55 8.42 8.25 1ckqA1 LYS 148 HA 0.03 0.08 0.42 -0.75 4.32 4.09 1ckqA1 LYS 148 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 1ckqA1 LYS 148 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1ckqA1 LYS 148 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 1ckqA1 LYS 148 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1ckqA1 LYS 148 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1ckqA1 LYS 148 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1ckqA1 LYS 148 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1ckqA1 LYS 148 HE3 0.02 -0.03 -0.14 -0.04 2.99 2.80 1ckqA1 ASN 149 H 0.01 0.24 -0.03 -0.55 8.53 8.21 1ckqA1 ASN 149 HA 0.04 0.03 0.45 -0.75 4.76 4.53 1ckqA1 ASN 149 HB2 0.09 0.09 0.07 -0.04 2.88 3.09 1ckqA1 ASN 149 HB3 0.18 0.02 -0.04 -0.04 2.79 2.91 1ckqA1 ASN 149 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.95 1ckqA1 ASN 149 HD22 0.08 -0.00 -0.02 -0.04 7.74 7.75 1ckqA1 ILE 150 H -0.14 0.31 -0.34 -0.55 8.25 7.52 1ckqA1 ILE 150 HA -0.53 0.03 0.37 -0.75 4.18 3.30 1ckqA1 ILE 150 HB -0.20 0.09 0.10 -0.04 1.89 1.84 1ckqA1 ILE 150 HG12 -1.27 -0.03 -0.08 -0.04 1.49 0.07 1ckqA1 ILE 150 HG13 -0.48 0.08 -0.00 -0.04 1.21 0.76 1ckqA1 ILE 150 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 1ckqA1 ILE 150 HD13 -0.33 -0.02 -0.14 -0.04 0.88 0.35 1ckqA1 SER 151 H -0.03 0.43 -0.23 -0.55 8.46 8.09 1ckqA1 SER 151 HA -0.04 0.09 0.43 -0.75 4.49 4.21 1ckqA1 SER 151 HB2 -0.00 0.07 0.13 -0.04 3.95 4.10 1ckqA1 SER 151 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 1ckqA1 GLU 152 H 0.02 0.41 -0.12 -0.55 8.60 8.37 1ckqA1 GLU 152 HA 0.04 0.05 0.44 -0.75 4.29 4.06 1ckqA1 GLU 152 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 1ckqA1 GLU 152 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 1ckqA1 GLU 152 HG2 0.02 0.17 0.04 -0.04 2.34 2.53 1ckqA1 GLU 152 HG3 0.02 -0.09 -0.07 -0.04 2.34 2.15 1ckqA1 ILE 153 H 0.13 0.60 -0.09 -0.55 8.25 8.35 1ckqA1 ILE 153 HA 0.25 0.02 0.43 -0.75 4.18 4.13 1ckqA1 ILE 153 HB 0.37 0.11 0.06 -0.04 1.89 2.39 1ckqA1 ILE 153 HG12 0.19 0.03 0.03 -0.04 1.49 1.70 1ckqA1 ILE 153 HG13 0.31 -0.03 -0.06 -0.04 1.21 1.38 1ckqA1 ILE 153 HG23 0.35 -0.00 -0.17 -0.04 0.93 1.07 1ckqA1 ILE 153 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.87 1ckqA1 ALA 154 H 0.14 0.37 -0.37 -0.55 8.40 7.98 1ckqA1 ALA 154 HA -0.12 0.07 0.31 -0.75 4.34 3.84 1ckqA1 ALA 154 HB3 -0.29 0.04 0.07 -0.04 1.41 1.20 1ckqA1 ASN 155 H 0.06 0.35 -0.32 -0.55 8.53 8.07 1ckqA1 ASN 155 HA 0.02 0.07 0.50 -0.75 4.76 4.60 1ckqA1 ASN 155 HB2 0.07 0.10 0.17 -0.04 2.88 3.17 1ckqA1 ASN 155 HB3 0.06 -0.06 0.01 -0.04 2.79 2.76 1ckqA1 ASN 155 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.93 1ckqA1 ASN 155 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 1ckqA1 PHE 156 H 0.24 0.33 -0.25 -0.55 8.34 8.11 1ckqA1 PHE 156 HA 0.02 0.04 0.46 -0.75 4.62 4.39 1ckqA1 PHE 156 HB2 0.04 0.00 0.12 -0.04 3.15 3.27 1ckqA1 PHE 156 HB3 0.06 0.13 0.13 -0.04 3.06 3.34 1ckqA1 PHE 156 HD2 0.03 0.02 0.01 -0.04 7.28 7.30 1ckqA1 PHE 156 HE2 0.02 0.01 -0.10 -0.04 7.38 7.28 1ckqA1 PHE 156 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.25 1ckqA1 MET 157 H 0.11 0.37 -0.38 -0.55 8.47 8.02 1ckqA1 MET 157 HA -0.14 0.11 0.85 -0.75 4.52 4.58 1ckqA1 MET 157 HB2 0.13 0.08 0.09 -0.04 2.15 2.41 1ckqA1 MET 157 HB3 -0.05 0.00 0.22 -0.04 2.03 2.16 1ckqA1 MET 157 HG2 -0.11 -0.04 -0.07 -0.04 2.63 2.37 1ckqA1 MET 157 HG3 0.15 0.01 -0.12 -0.04 2.56 2.56 1ckqA1 MET 157 HE3 -0.30 0.08 -0.00 -0.04 2.10 1.83 1ckqA1 LEU 158 H -0.01 0.28 -0.46 -0.55 8.37 7.64 1ckqA1 LEU 158 HA -0.05 0.10 0.39 -0.75 4.35 4.04 1ckqA1 LEU 158 HB2 -0.01 0.08 0.19 -0.04 1.64 1.86 1ckqA1 LEU 158 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.61 1ckqA1 LEU 158 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1ckqA1 LEU 158 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1ckqA1 LEU 158 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1ckqA1 SER 159 H -0.04 0.04 -0.37 -0.55 8.46 7.55 1ckqA1 SER 159 HA 0.01 0.16 0.67 -0.75 4.49 4.57 1ckqA1 SER 159 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1ckqA1 SER 159 HB3 -0.02 0.01 0.00 -0.04 3.93 3.89 1ckqA1 GLU 160 H -0.03 0.29 -0.31 -0.55 8.60 8.01 1ckqA1 GLU 160 HA 0.06 0.05 0.62 -0.75 4.29 4.26 1ckqA1 GLU 160 HB2 -0.09 0.30 0.17 -0.04 2.09 2.43 1ckqA1 GLU 160 HB3 -0.06 -0.18 0.20 -0.04 1.99 1.91 1ckqA1 GLU 160 HG2 -0.08 -0.09 0.04 -0.04 2.34 2.17 1ckqA1 GLU 160 HG3 -0.14 -0.00 0.10 -0.04 2.34 2.26 1ckqA1 SER 161 H 0.22 0.07 0.17 -0.55 8.46 8.37 1ckqA1 SER 161 HA 0.14 0.24 0.80 -0.75 4.49 4.92 1ckqA1 SER 161 HB2 0.15 -0.02 0.09 -0.04 3.95 4.14 1ckqA1 SER 161 HB3 0.18 -0.03 0.16 -0.04 3.93 4.21 1ckqA1 HIS 162 H 0.15 0.10 0.02 -0.55 8.41 8.14 1ckqA1 HIS 162 HA 0.07 0.25 0.95 -0.75 4.63 5.14 1ckqA1 HIS 162 HB2 0.05 -0.01 -0.03 -0.04 3.26 3.23 1ckqA1 HIS 162 HB3 0.04 -0.03 -0.12 -0.04 3.20 3.05 1ckqA1 HIS 162 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.85 1ckqA1 HIS 162 HE1 0.02 -0.05 0.00 -0.04 7.75 7.68 1ckqA1 PHE 163 H 0.19 0.59 0.14 -0.55 8.34 8.71 1ckqA1 PHE 163 HA -0.09 0.14 0.66 -0.75 4.62 4.57 1ckqA1 PHE 163 HB2 -0.03 0.08 -0.19 -0.04 3.15 2.97 1ckqA1 PHE 163 HB3 0.01 0.11 0.12 -0.04 3.06 3.25 1ckqA1 PHE 163 HD2 0.00 0.14 -0.32 -0.04 7.28 7.07 1ckqA1 PHE 163 HE2 -0.02 -0.07 -0.32 -0.04 7.38 6.93 1ckqA1 PHE 163 HZ -0.17 0.03 -0.01 -0.04 7.32 7.13 1ckqA1 PRO 164 HA -0.07 0.09 0.49 -0.51 4.44 4.44 1ckqA1 PRO 164 HB2 -0.05 -0.04 0.10 -0.04 2.28 2.25 1ckqA1 PRO 164 HB3 0.07 0.09 -0.00 -0.04 2.02 2.13 1ckqA1 PRO 164 HG2 -0.08 -0.10 -0.30 -0.04 2.03 1.51 1ckqA1 PRO 164 HG3 0.06 0.12 -0.43 -0.04 2.03 1.74 1ckqA1 PRO 164 HD2 -0.11 0.14 -0.06 -0.04 3.68 3.61 1ckqA1 PRO 164 HD3 -0.06 0.13 -0.26 -0.04 3.65 3.43 1ckqA1 TYR 165 H -0.50 0.44 -0.35 -0.55 8.29 7.33 1ckqA1 TYR 165 HA -0.31 0.24 0.79 -0.75 4.56 4.53 1ckqA1 TYR 165 HB2 -1.26 0.02 -0.09 -0.04 3.06 1.68 1ckqA1 TYR 165 HB3 -0.58 -0.04 0.05 -0.04 2.98 2.37 1ckqA1 TYR 165 HD2 -0.18 -0.01 -0.32 -0.04 7.15 6.58 1ckqA1 TYR 165 HE2 -0.07 -0.04 -0.24 -0.04 6.85 6.46 1ckqA1 VAL 166 H -0.44 0.71 0.41 -0.55 8.24 8.38 1ckqA1 VAL 166 HA -0.14 0.27 1.10 -0.75 4.13 4.60 1ckqA1 VAL 166 HB -0.33 -0.12 0.11 -0.04 2.12 1.74 1ckqA1 VAL 166 HG13 -0.67 -0.01 -0.11 -0.04 0.97 0.15 1ckqA1 VAL 166 HG23 -0.18 0.04 -0.13 -0.04 0.95 0.64 1ckqA1 LEU 167 H -0.17 0.72 0.35 -0.55 8.37 8.73 1ckqA1 LEU 167 HA -0.12 0.18 1.00 -0.75 4.35 4.66 1ckqA1 LEU 167 HB2 0.10 0.01 -0.14 -0.04 1.64 1.56 1ckqA1 LEU 167 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1ckqA1 LEU 167 HG -0.09 -0.02 -0.31 -0.04 1.64 1.18 1ckqA1 LEU 167 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1ckqA1 LEU 167 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.64 1ckqA1 PHE 168 H -0.03 0.58 0.40 -0.55 8.34 8.73 1ckqA1 PHE 168 HA -0.12 0.28 1.05 -0.75 4.62 5.08 1ckqA1 PHE 168 HB2 -0.36 -0.06 0.26 -0.04 3.15 2.95 1ckqA1 PHE 168 HB3 -0.84 0.00 0.01 -0.04 3.06 2.20 1ckqA1 PHE 168 HD2 -1.07 0.03 -0.05 -0.04 7.28 6.15 1ckqA1 PHE 168 HE2 -0.64 0.01 -0.08 -0.04 7.38 6.64 1ckqA1 PHE 168 HZ -0.46 0.07 -0.01 -0.04 7.32 6.88 1ckqA1 LEU 169 H 0.34 0.61 0.41 -0.55 8.37 9.19 1ckqA1 LEU 169 HA -0.06 0.21 0.99 -0.75 4.35 4.74 1ckqA1 LEU 169 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 1ckqA1 LEU 169 HB3 -0.88 -0.03 -0.03 -0.04 1.64 0.65 1ckqA1 LEU 169 HG -0.59 -0.01 -0.14 -0.04 1.64 0.86 1ckqA1 LEU 169 HD13 -0.50 0.00 -0.17 -0.04 0.93 0.22 1ckqA1 LEU 169 HD23 -0.07 -0.03 -0.29 -0.04 0.89 0.45 1ckqA1 GLU 170 H 0.28 0.33 0.29 -0.55 8.60 8.96 1ckqA1 GLU 170 HA 0.32 0.12 0.74 -0.75 4.29 4.72 1ckqA1 GLU 170 HB2 0.60 0.03 -0.24 -0.04 2.09 2.45 1ckqA1 GLU 170 HB3 0.62 0.01 0.04 -0.04 1.99 2.61 1ckqA1 GLU 170 HG2 0.16 -0.01 -0.12 -0.04 2.34 2.33 1ckqA1 GLU 170 HG3 0.15 0.20 0.10 -0.04 2.34 2.75 1ckqA1 GLY 171 H 0.20 0.29 0.17 -0.55 8.43 8.55 1ckqA1 GLY 171 HA2 0.11 0.09 0.37 -0.51 4.01 4.07 1ckqA1 GLY 171 HA3 0.17 0.26 0.99 -0.51 4.01 4.92 1ckqA1 SER 172 H 0.00 0.37 0.31 -0.55 8.46 8.60 1ckqA1 SER 172 HA 0.01 0.21 0.59 -0.75 4.49 4.54 1ckqA1 SER 172 HB2 -0.01 0.10 0.14 -0.04 3.95 4.14 1ckqA1 SER 172 HB3 -0.00 -0.09 0.12 -0.04 3.93 3.91 1ckqA1 ASN 173 H -0.24 0.34 -0.16 -0.55 8.53 7.92 1ckqA1 ASN 173 HA -0.21 0.27 0.67 -0.75 4.76 4.75 1ckqA1 ASN 173 HB2 -0.81 0.09 -0.07 -0.04 2.88 2.05 1ckqA1 ASN 173 HB3 -0.55 0.00 0.16 -0.04 2.79 2.36 1ckqA1 ASN 173 HD21 -0.08 -0.05 -0.00 -0.04 7.03 6.85 1ckqA1 ASN 173 HD22 -0.13 0.11 -0.33 -0.04 7.74 7.35 1ckqA1 PHE 174 H -0.04 0.29 -0.52 -0.55 8.34 7.52 1ckqA1 PHE 174 HA 0.08 0.10 0.74 -0.75 4.62 4.79 1ckqA1 PHE 174 HB2 0.10 0.05 -0.11 -0.04 3.15 3.15 1ckqA1 PHE 174 HB3 0.10 -0.00 -0.03 -0.04 3.06 3.10 1ckqA1 PHE 174 HD2 0.10 -0.01 -0.32 -0.04 7.28 7.01 1ckqA1 PHE 174 HE2 0.09 0.03 -0.20 -0.04 7.38 7.26 1ckqA1 PHE 174 HZ 0.07 -0.04 -0.18 -0.04 7.32 7.12 1ckqA1 LEU 175 H 0.09 0.13 -0.18 -0.55 8.37 7.87 1ckqA1 LEU 175 HA 0.08 0.15 0.67 -0.75 4.35 4.50 1ckqA1 LEU 175 HB2 0.13 -0.05 0.05 -0.04 1.64 1.73 1ckqA1 LEU 175 HB3 0.09 0.16 0.09 -0.04 1.64 1.94 1ckqA1 LEU 175 HG 0.04 -0.07 -0.09 -0.04 1.64 1.48 1ckqA1 LEU 175 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1ckqA1 LEU 175 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 1ckqA1 THR 176 H -0.01 0.28 0.32 -0.55 8.28 8.32 1ckqA1 THR 176 HA -0.05 0.21 0.84 -0.75 4.39 4.64 1ckqA1 THR 176 HB -0.11 0.04 0.13 -0.04 4.32 4.33 1ckqA1 THR 176 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 1ckqA1 GLU 177 H -0.08 0.28 0.18 -0.55 8.60 8.43 1ckqA1 GLU 177 HA -0.43 0.09 0.63 -0.75 4.29 3.83 1ckqA1 GLU 177 HB2 -0.09 0.04 0.09 -0.04 2.09 2.09 1ckqA1 GLU 177 HB3 -0.17 0.07 -0.13 -0.04 1.99 1.72 1ckqA1 GLU 177 HG2 -0.08 -0.14 -0.21 -0.04 2.34 1.88 1ckqA1 GLU 177 HG3 -0.04 0.12 -0.20 -0.04 2.34 2.17 1ckqA1 ASN 178 H 0.03 0.13 0.17 -0.55 8.53 8.31 1ckqA1 ASN 178 HA 0.10 0.07 0.66 -0.75 4.76 4.85 1ckqA1 ASN 178 HB2 0.06 -0.00 0.15 -0.04 2.88 3.05 1ckqA1 ASN 178 HB3 0.05 0.11 0.05 -0.04 2.79 2.97 1ckqA1 ASN 178 HD21 0.07 -0.04 0.02 -0.04 7.03 7.04 1ckqA1 ASN 178 HD22 0.06 0.07 -0.01 -0.04 7.74 7.82 1ckqA1 ILE 179 H 0.04 0.47 0.39 -0.55 8.25 8.59 1ckqA1 ILE 179 HA 0.01 0.17 0.87 -0.75 4.18 4.48 1ckqA1 ILE 179 HB 0.00 0.02 0.05 -0.04 1.89 1.92 1ckqA1 ILE 179 HG12 0.03 -0.02 0.07 -0.04 1.49 1.53 1ckqA1 ILE 179 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.02 1ckqA1 ILE 179 HG23 0.00 0.09 -0.13 -0.04 0.93 0.86 1ckqA1 ILE 179 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1ckqA1 SER 180 H 0.00 0.25 0.16 -0.55 8.46 8.32 1ckqA1 SER 180 HA 0.01 0.21 1.00 -0.75 4.49 4.95 1ckqA1 SER 180 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1ckqA1 SER 180 HB3 0.00 0.03 -0.10 -0.04 3.93 3.83 1ckqA1 ILE 181 H 0.00 0.71 0.24 -0.55 8.25 8.66 1ckqA1 ILE 181 HA -0.00 0.16 1.00 -0.75 4.18 4.58 1ckqA1 ILE 181 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1ckqA1 ILE 181 HG12 0.00 -0.05 -0.19 -0.04 1.49 1.21 1ckqA1 ILE 181 HG13 0.00 -0.08 -0.06 -0.04 1.21 1.03 1ckqA1 ILE 181 HG23 -0.00 0.05 -0.21 -0.04 0.93 0.73 1ckqA1 ILE 181 HD13 -0.00 0.06 -0.17 -0.04 0.88 0.73 1ckqA1 THR 182 H -0.00 0.17 0.13 -0.55 8.28 8.02 1ckqA1 THR 182 HA -0.00 0.10 0.75 -0.75 4.39 4.49 1ckqA1 THR 182 HB -0.00 -0.01 0.09 -0.04 4.32 4.36 1ckqA1 THR 182 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.07 1ckqA1 ARG 183 H -0.00 0.37 0.22 -0.55 8.46 8.49 1ckqA1 ARG 183 HA -0.00 0.39 0.67 -0.75 4.34 4.65 1ckqA1 ARG 183 HB2 -0.00 0.03 0.09 -0.04 1.90 1.98 1ckqA1 ARG 183 HB3 -0.00 0.16 0.17 -0.04 1.80 2.09 1ckqA1 ARG 183 HG2 -0.00 0.40 0.22 -0.04 1.67 2.25 1ckqA1 ARG 183 HG3 -0.00 -0.44 -0.02 -0.04 1.67 1.17 1ckqA1 ARG 183 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 1ckqA1 ARG 183 HD3 -0.00 -0.11 0.02 -0.04 3.22 3.09 1ckqA1 PRO 184 HA -0.00 0.11 0.43 -0.51 4.44 4.47 1ckqA1 PRO 184 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.18 1ckqA1 PRO 184 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1ckqA1 PRO 184 HG2 -0.00 -0.13 0.06 -0.04 2.03 1.91 1ckqA1 PRO 184 HG3 -0.00 0.14 0.12 -0.04 2.03 2.24 1ckqA1 PRO 184 HD2 -0.00 0.05 -0.21 -0.04 3.68 3.47 1ckqA1 PRO 184 HD3 -0.00 0.46 -0.15 -0.04 3.65 3.92 1ckqA1 ASP 185 H -0.00 0.07 -0.43 -0.55 8.40 7.49 1ckqA1 ASP 185 HA -0.00 0.13 0.51 -0.75 4.63 4.52 1ckqA1 ASP 185 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.62 1ckqA1 ASP 185 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 1ckqA1 GLY 186 H -0.00 0.38 -0.31 -0.55 8.43 7.96 1ckqA1 GLY 186 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 1ckqA1 GLY 186 HA3 -0.00 0.18 0.76 -0.51 4.01 4.44 1ckqA1 ARG 187 H -0.00 0.02 -0.28 -0.55 8.46 7.65 1ckqA1 ARG 187 HA -0.00 0.06 0.44 -0.75 4.34 4.09 1ckqA1 ARG 187 HB2 -0.00 0.04 0.02 -0.04 1.90 1.92 1ckqA1 ARG 187 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 1ckqA1 ARG 187 HG2 -0.00 -0.01 -0.42 -0.04 1.67 1.20 1ckqA1 ARG 187 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 1ckqA1 ARG 187 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1ckqA1 ARG 187 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1ckqA1 VAL 188 H 0.00 0.14 0.16 -0.55 8.24 7.99 1ckqA1 VAL 188 HA 0.00 0.20 0.79 -0.75 4.13 4.36 1ckqA1 VAL 188 HB 0.00 -0.03 -0.14 -0.04 2.12 1.91 1ckqA1 VAL 188 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1ckqA1 VAL 188 HG23 0.00 -0.01 0.10 -0.04 0.95 1.00 1ckqA1 VAL 189 H 0.00 0.72 0.31 -0.55 8.24 8.72 1ckqA1 VAL 189 HA 0.00 0.05 0.69 -0.75 4.13 4.11 1ckqA1 VAL 189 HB 0.00 0.03 0.21 -0.04 2.12 2.31 1ckqA1 VAL 189 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1ckqA1 VAL 189 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1ckqA1 ASN 190 H 0.00 0.18 0.18 -0.55 8.53 8.35 1ckqA1 ASN 190 HA 0.01 0.20 1.00 -0.75 4.76 5.21 1ckqA1 ASN 190 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 1ckqA1 ASN 190 HB3 0.01 0.01 -0.04 -0.04 2.79 2.73 1ckqA1 ASN 190 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 1ckqA1 ASN 190 HD22 0.00 -0.04 0.07 -0.04 7.74 7.73 1ckqA1 LEU 191 H 0.01 0.69 0.38 -0.55 8.37 8.91 1ckqA1 LEU 191 HA 0.01 0.10 0.88 -0.75 4.35 4.59 1ckqA1 LEU 191 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1ckqA1 LEU 191 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1ckqA1 LEU 191 HG 0.01 0.10 -0.11 -0.04 1.64 1.59 1ckqA1 LEU 191 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1ckqA1 LEU 191 HD23 0.00 0.02 -0.20 -0.04 0.89 0.66 1ckqA1 GLU 192 H 0.01 0.19 0.18 -0.55 8.60 8.43 1ckqA1 GLU 192 HA 0.07 0.13 0.87 -0.75 4.29 4.61 1ckqA1 GLU 192 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.14 1ckqA1 GLU 192 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 1ckqA1 GLU 192 HG2 0.02 0.05 -0.08 -0.04 2.34 2.28 1ckqA1 GLU 192 HG3 0.01 0.04 -0.17 -0.04 2.34 2.18 1ckqA1 TYR 193 H 0.30 0.18 -0.05 -0.55 8.29 8.17 1ckqA1 TYR 193 HA 0.01 0.08 0.25 -0.75 4.56 4.14 1ckqA1 TYR 193 HB2 0.02 0.16 -0.46 -0.04 3.06 2.74 1ckqA1 TYR 193 HB3 0.01 0.06 -0.36 -0.04 2.98 2.65 1ckqA1 TYR 193 HD2 0.02 0.01 -0.17 -0.04 7.15 6.96 1ckqA1 TYR 193 HE2 0.01 0.01 -0.06 -0.04 6.85 6.78 1ckqA1 ASN 194 H -0.61 0.04 -0.29 -0.55 8.53 7.13 1ckqA1 ASN 194 HA -0.34 0.19 0.53 -0.75 4.76 4.39 1ckqA1 ASN 194 HB2 -0.28 0.04 0.11 -0.04 2.88 2.71 1ckqA1 ASN 194 HB3 -0.87 0.02 0.01 -0.04 2.79 1.91 1ckqA1 ASN 194 HD21 -0.11 0.01 -0.05 -0.04 7.03 6.84 1ckqA1 ASN 194 HD22 -0.15 0.04 -0.02 -0.04 7.74 7.57 1ckqA1 SER 195 H -0.11 0.37 -0.45 -0.55 8.46 7.73 1ckqA1 SER 195 HA -0.06 0.09 0.59 -0.75 4.49 4.35 1ckqA1 SER 195 HB2 -0.04 0.02 0.13 -0.04 3.95 4.01 1ckqA1 SER 195 HB3 -0.03 0.13 0.24 -0.04 3.93 4.22 1ckqA1 GLY 196 H -0.04 0.23 0.22 -0.55 8.43 8.30 1ckqA1 GLY 196 HA2 -0.02 0.16 0.37 -0.51 4.01 4.01 1ckqA1 GLY 196 HA3 -0.02 0.07 0.35 -0.51 4.01 3.91 1ckqA1 ILE 197 H -0.03 -0.02 -0.67 -0.55 8.25 6.98 1ckqA1 ILE 197 HA -0.02 0.14 0.56 -0.75 4.18 4.10 1ckqA1 ILE 197 HB -0.02 -0.02 0.01 -0.04 1.89 1.82 1ckqA1 ILE 197 HG12 -0.02 -0.09 -0.02 -0.04 1.49 1.32 1ckqA1 ILE 197 HG13 -0.02 0.02 0.00 -0.04 1.21 1.18 1ckqA1 ILE 197 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1ckqA1 ILE 197 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1ckqA1 LEU 198 H -0.03 0.29 -0.03 -0.55 8.37 8.05 1ckqA1 LEU 198 HA -0.05 0.12 1.00 -0.75 4.35 4.67 1ckqA1 LEU 198 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1ckqA1 LEU 198 HB3 -0.04 0.12 -0.02 -0.04 1.64 1.66 1ckqA1 LEU 198 HG -0.04 -0.10 -0.02 -0.04 1.64 1.44 1ckqA1 LEU 198 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.73 1ckqA1 LEU 198 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ckqA1 ASN 199 H -0.02 0.43 0.20 -0.55 8.53 8.59 1ckqA1 ASN 199 HA -0.03 0.05 0.49 -0.75 4.76 4.52 1ckqA1 ASN 199 HB2 0.01 0.21 0.14 -0.04 2.88 3.19 1ckqA1 ASN 199 HB3 0.01 -0.04 0.02 -0.04 2.79 2.73 1ckqA1 ASN 199 HD21 0.17 0.06 0.03 -0.04 7.03 7.25 1ckqA1 ASN 199 HD22 0.12 0.02 0.11 -0.04 7.74 7.95 1ckqA1 ARG 200 H -0.06 0.70 0.40 -0.55 8.46 8.95 1ckqA1 ARG 200 HA 0.05 0.20 0.82 -0.75 4.34 4.65 1ckqA1 ARG 200 HB2 -0.08 0.03 0.06 -0.04 1.90 1.87 1ckqA1 ARG 200 HB3 0.11 -0.10 0.14 -0.04 1.80 1.91 1ckqA1 ARG 200 HG2 -0.10 0.22 -0.15 -0.04 1.67 1.60 1ckqA1 ARG 200 HG3 -0.07 -0.13 -0.03 -0.04 1.67 1.40 1ckqA1 ARG 200 HD2 -0.01 0.27 -0.13 -0.04 3.22 3.32 1ckqA1 ARG 200 HD3 0.03 -0.14 0.03 -0.04 3.22 3.09 1ckqA1 LEU 201 H 0.15 0.17 0.00 -0.55 8.37 8.15 1ckqA1 LEU 201 HA 0.28 0.07 0.33 -0.75 4.35 4.28 1ckqA1 LEU 201 HB2 0.19 0.02 0.09 -0.04 1.64 1.91 1ckqA1 LEU 201 HB3 0.13 0.06 -0.09 -0.04 1.64 1.71 1ckqA1 LEU 201 HG 0.12 0.01 -0.06 -0.04 1.64 1.68 1ckqA1 LEU 201 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.08 1ckqA1 LEU 201 HD23 0.16 0.01 -0.20 -0.04 0.89 0.83 1ckqA1 ASP 202 H 0.09 0.16 -0.37 -0.55 8.40 7.73 1ckqA1 ASP 202 HA 0.06 0.09 0.52 -0.75 4.63 4.55 1ckqA1 ASP 202 HB2 0.04 0.06 -0.03 -0.04 2.71 2.74 1ckqA1 ASP 202 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 1ckqA1 ARG 203 H 0.11 0.43 -0.40 -0.55 8.46 8.05 1ckqA1 ARG 203 HA 0.06 0.10 0.45 -0.75 4.34 4.20 1ckqA1 ARG 203 HB2 0.14 0.12 0.01 -0.04 1.90 2.13 1ckqA1 ARG 203 HB3 0.09 -0.05 0.13 -0.04 1.80 1.93 1ckqA1 ARG 203 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 1ckqA1 ARG 203 HG3 0.07 -0.01 0.07 -0.04 1.67 1.75 1ckqA1 ARG 203 HD2 0.03 -0.02 0.02 -0.04 3.22 3.22 1ckqA1 ARG 203 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1ckqA1 LEU 204 H 0.10 0.12 -0.71 -0.55 8.37 7.33 1ckqA1 LEU 204 HA 0.15 0.19 0.87 -0.75 4.35 4.81 1ckqA1 LEU 204 HB2 0.04 0.16 -0.02 -0.04 1.64 1.78 1ckqA1 LEU 204 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1ckqA1 LEU 204 HG 0.09 -0.01 -0.39 -0.04 1.64 1.29 1ckqA1 LEU 204 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1ckqA1 LEU 204 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.70 1ckqA1 THR 205 H 0.06 0.16 -0.01 -0.55 8.28 7.94 1ckqA1 THR 205 HA 0.01 0.09 0.31 -0.75 4.39 4.05 1ckqA1 THR 205 HB 0.02 -0.00 0.04 -0.04 4.32 4.33 1ckqA1 THR 205 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 1ckqA1 ALA 206 H 0.06 0.14 -0.51 -0.55 8.40 7.55 1ckqA1 ALA 206 HA -0.07 0.07 0.44 -0.75 4.34 4.02 1ckqA1 ALA 206 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1ckqA1 ALA 207 H 0.00 0.48 -0.21 -0.55 8.40 8.12 1ckqA1 ALA 207 HA -0.15 0.08 0.39 -0.75 4.34 3.91 1ckqA1 ALA 207 HB3 -0.20 0.00 0.06 -0.04 1.41 1.23 1ckqA1 ASN 208 H -0.09 0.20 -0.38 -0.55 8.53 7.72 1ckqA1 ASN 208 HA 0.02 0.20 0.94 -0.75 4.76 5.18 1ckqA1 ASN 208 HB2 0.06 0.02 0.13 -0.04 2.88 3.04 1ckqA1 ASN 208 HB3 0.01 0.24 -0.01 -0.04 2.79 2.99 1ckqA1 ASN 208 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.81 1ckqA1 ASN 208 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 1ckqA1 TYR 209 H -0.38 0.35 -0.20 -0.55 8.29 7.51 1ckqA1 TYR 209 HA -0.00 0.03 0.30 -0.75 4.56 4.14 1ckqA1 TYR 209 HB2 -0.01 0.12 -0.06 -0.04 3.06 3.06 1ckqA1 TYR 209 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1ckqA1 TYR 209 HD2 -0.02 -0.01 -0.25 -0.04 7.15 6.83 1ckqA1 TYR 209 HE2 -0.06 0.01 -0.26 -0.04 6.85 6.50 1ckqA1 GLY 210 H 0.02 0.34 -0.18 -0.55 8.43 8.07 1ckqA1 GLY 210 HA2 0.03 -0.07 0.27 -0.51 4.01 3.73 1ckqA1 GLY 210 HA3 0.05 0.02 0.41 -0.51 4.01 3.98 1ckqA1 MET 211 H 0.07 0.38 -0.40 -0.55 8.47 7.98 1ckqA1 MET 211 HA 0.03 0.06 0.49 -0.75 4.52 4.35 1ckqA1 MET 211 HB2 0.06 0.06 0.06 -0.04 2.15 2.28 1ckqA1 MET 211 HB3 0.03 -0.02 0.07 -0.04 2.03 2.07 1ckqA1 MET 211 HG2 0.04 -0.06 -0.01 -0.04 2.63 2.56 1ckqA1 MET 211 HG3 0.10 0.09 -0.03 -0.04 2.56 2.69 1ckqA1 MET 211 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1ckqA1 PRO 212 HA -0.00 -0.04 0.41 -0.51 4.44 4.30 1ckqA1 PRO 212 HB2 -0.02 -0.00 -0.00 -0.04 2.28 2.22 1ckqA1 PRO 212 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ckqA1 PRO 212 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1ckqA1 PRO 212 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1ckqA1 PRO 212 HD2 0.01 0.09 0.13 -0.04 3.68 3.88 1ckqA1 PRO 212 HD3 0.02 0.12 0.21 -0.04 3.65 3.96 1ckqA1 ILE 213 H -0.03 0.03 0.16 -0.55 8.25 7.86 1ckqA1 ILE 213 HA -0.11 0.14 0.71 -0.75 4.18 4.17 1ckqA1 ILE 213 HB -0.06 0.09 0.23 -0.04 1.89 2.12 1ckqA1 ILE 213 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 1ckqA1 ILE 213 HG13 -0.03 0.02 -0.26 -0.04 1.21 0.90 1ckqA1 ILE 213 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.90 1ckqA1 ILE 213 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 1ckqA1 ASN 214 H -0.34 0.65 0.30 -0.55 8.53 8.59 1ckqA1 ASN 214 HA -1.02 -0.07 0.32 -0.75 4.76 3.23 1ckqA1 ASN 214 HB2 -0.06 0.20 -0.07 -0.04 2.88 2.90 1ckqA1 ASN 214 HB3 0.02 -0.02 0.23 -0.04 2.79 2.98 1ckqA1 ASN 214 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 1ckqA1 ASN 214 HD22 0.03 0.05 0.01 -0.04 7.74 7.78 1ckqA1 SER 215 H -0.48 0.14 -0.31 -0.55 8.46 7.26 1ckqA1 SER 215 HA -0.04 0.15 0.80 -0.75 4.49 4.64 1ckqA1 SER 215 HB2 -0.07 0.14 -0.23 -0.04 3.95 3.75 1ckqA1 SER 215 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.78 1ckqA1 ASN 216 H 0.07 0.19 0.07 -0.55 8.53 8.30 1ckqA1 ASN 216 HA 0.12 0.07 0.63 -0.75 4.76 4.83 1ckqA1 ASN 216 HB2 0.11 0.01 0.04 -0.04 2.88 3.01 1ckqA1 ASN 216 HB3 0.07 0.03 0.19 -0.04 2.79 3.04 1ckqA1 ASN 216 HD21 0.01 0.05 -0.08 -0.04 7.03 6.97 1ckqA1 ASN 216 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 1ckqA1 LEU 217 H 0.05 0.21 0.06 -0.55 8.37 8.15 1ckqA1 LEU 217 HA 0.04 0.18 0.72 -0.75 4.35 4.55 1ckqA1 LEU 217 HB2 0.05 -0.00 -0.16 -0.04 1.64 1.48 1ckqA1 LEU 217 HB3 0.08 0.07 0.07 -0.04 1.64 1.82 1ckqA1 LEU 217 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 1ckqA1 LEU 217 HD13 -0.00 0.04 -0.44 -0.04 0.93 0.48 1ckqA1 LEU 217 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 1ckqA1 CYS 218 H 0.05 0.02 -0.36 -0.55 8.50 7.66 1ckqA1 CYS 218 HA 0.09 0.26 0.29 -0.75 4.58 4.47 1ckqA1 CYS 218 HB2 0.04 -0.06 0.03 -0.04 2.97 2.94 1ckqA1 CYS 218 HB3 0.05 -0.01 -0.01 -0.04 2.97 2.95 1ckqA1 ILE 219 H 0.06 0.04 -0.14 -0.55 8.25 7.65 1ckqA1 ILE 219 HA 0.10 0.09 0.63 -0.75 4.18 4.24 1ckqA1 ILE 219 HB 0.05 -0.03 0.09 -0.04 1.89 1.95 1ckqA1 ILE 219 HG12 0.05 0.04 -0.02 -0.04 1.49 1.52 1ckqA1 ILE 219 HG13 0.04 -0.13 0.02 -0.04 1.21 1.10 1ckqA1 ILE 219 HG23 0.07 0.05 -0.05 -0.04 0.93 0.96 1ckqA1 ILE 219 HD13 0.03 -0.00 0.00 -0.04 0.88 0.87 1ckqA1 ASN 220 H 0.06 0.41 0.36 -0.55 8.53 8.81 1ckqA1 ASN 220 HA -0.06 0.03 0.47 -0.75 4.76 4.44 1ckqA1 ASN 220 HB2 -0.13 0.02 0.11 -0.04 2.88 2.84 1ckqA1 ASN 220 HB3 -0.38 0.02 -0.00 -0.04 2.79 2.39 1ckqA1 ASN 220 HD21 -0.03 0.01 -0.41 -0.04 7.03 6.55 1ckqA1 ASN 220 HD22 -0.10 0.05 -0.19 -0.04 7.74 7.46 1ckqA1 LYS 221 H -0.19 0.17 0.28 -0.55 8.42 8.13 1ckqA1 LYS 221 HA -0.04 0.14 0.72 -0.75 4.32 4.38 1ckqA1 LYS 221 HB2 -0.17 -0.06 0.12 -0.04 1.87 1.72 1ckqA1 LYS 221 HB3 -0.09 -0.05 -0.00 -0.04 1.79 1.61 1ckqA1 LYS 221 HG2 -0.03 0.15 -0.06 -0.04 1.46 1.48 1ckqA1 LYS 221 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.38 1ckqA1 LYS 221 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1ckqA1 LYS 221 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1ckqA1 LYS 221 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ckqA1 LYS 221 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1ckqA1 PHE 222 H 0.11 0.17 0.12 -0.55 8.34 8.19 1ckqA1 PHE 222 HA -0.05 0.38 1.20 -0.75 4.62 5.41 1ckqA1 PHE 222 HB2 -0.02 -0.06 0.21 -0.04 3.15 3.24 1ckqA1 PHE 222 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.10 1ckqA1 PHE 222 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.11 1ckqA1 PHE 222 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 1ckqA1 PHE 222 HZ -0.00 0.05 -0.04 -0.04 7.32 7.28 1ckqA1 VAL 223 H -0.04 0.21 0.07 -0.55 8.24 7.92 1ckqA1 VAL 223 HA 0.03 0.19 0.75 -0.75 4.13 4.34 1ckqA1 VAL 223 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1ckqA1 VAL 223 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1ckqA1 VAL 223 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 1ckqA1 ASN 224 H 0.03 0.33 0.12 -0.55 8.53 8.46 1ckqA1 ASN 224 HA 0.05 -0.03 0.39 -0.75 4.76 4.42 1ckqA1 ASN 224 HB2 0.03 -0.27 0.05 -0.04 2.88 2.64 1ckqA1 ASN 224 HB3 0.04 0.24 0.10 -0.04 2.79 3.13 1ckqA1 ASN 224 HD21 0.00 0.08 -0.06 -0.04 7.03 7.01 1ckqA1 ASN 224 HD22 0.00 -0.17 -0.21 -0.04 7.74 7.32 1ckqA1 HIS 225 H 0.12 0.10 0.02 -0.55 8.41 8.10 1ckqA1 HIS 225 HA -0.00 0.19 0.73 -0.75 4.63 4.79 1ckqA1 HIS 225 HB2 -0.00 0.01 0.05 -0.04 3.26 3.29 1ckqA1 HIS 225 HB3 0.00 -0.08 0.13 -0.04 3.20 3.21 1ckqA1 HIS 225 HD2 0.00 0.02 -0.04 -0.04 6.97 6.90 1ckqA1 HIS 225 HE1 0.00 0.00 -0.01 -0.04 7.75 7.69 1ckqA1 LYS 226 H 0.06 0.15 -0.11 -0.55 8.42 7.96 1ckqA1 LYS 226 HA -0.10 0.18 0.74 -0.75 4.32 4.38 1ckqA1 LYS 226 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 1ckqA1 LYS 226 HB3 -0.07 0.05 0.06 -0.04 1.79 1.78 1ckqA1 LYS 226 HG2 -0.70 -0.07 -0.41 -0.04 1.46 0.23 1ckqA1 LYS 226 HG3 -0.20 -0.00 -0.05 -0.04 1.46 1.16 1ckqA1 LYS 226 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.52 1ckqA1 LYS 226 HD3 -0.17 0.12 0.17 -0.04 1.68 1.75 1ckqA1 LYS 226 HE2 -0.19 -0.04 -0.02 -0.04 2.99 2.70 1ckqA1 LYS 226 HE3 -0.13 -0.02 0.02 -0.04 2.99 2.82 1ckqA1 ASP 227 H -0.02 0.16 -0.09 -0.55 8.40 7.90 1ckqA1 ASP 227 HA -0.00 0.01 0.30 -0.75 4.63 4.18 1ckqA1 ASP 227 HB2 -0.01 -0.03 -0.05 -0.04 2.71 2.58 1ckqA1 ASP 227 HB3 -0.01 0.16 0.04 -0.04 2.70 2.85 1ckqA1 LYS 228 H 0.02 -0.10 -0.01 -0.55 8.42 7.78 1ckqA1 LYS 228 HA 0.02 0.26 0.83 -0.75 4.32 4.67 1ckqA1 LYS 228 HB2 0.04 0.02 -0.37 -0.04 1.87 1.53 1ckqA1 LYS 228 HB3 0.05 -0.25 -0.01 -0.04 1.79 1.54 1ckqA1 LYS 228 HG2 0.03 0.12 -0.18 -0.04 1.46 1.38 1ckqA1 LYS 228 HG3 0.02 0.08 0.05 -0.04 1.46 1.58 1ckqA1 LYS 228 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1ckqA1 LYS 228 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1ckqA1 LYS 228 HE2 0.08 -0.28 -0.04 -0.04 2.99 2.71 1ckqA1 LYS 228 HE3 0.03 0.06 -0.12 -0.04 2.99 2.93 1ckqA1 SER 229 H 0.03 -0.18 0.15 -0.55 8.46 7.93 1ckqA1 SER 229 HA 0.06 0.22 0.53 -0.75 4.49 4.54 1ckqA1 SER 229 HB2 0.02 -0.09 -0.09 -0.04 3.95 3.75 1ckqA1 SER 229 HB3 0.03 0.26 0.23 -0.04 3.93 4.41 1ckqA1 ILE 230 H 0.08 0.61 0.22 -0.55 8.25 8.60 1ckqA1 ILE 230 HA 0.03 0.21 0.80 -0.75 4.18 4.47 1ckqA1 ILE 230 HB -0.03 -0.12 -0.14 -0.04 1.89 1.56 1ckqA1 ILE 230 HG12 0.01 0.17 -0.23 -0.04 1.49 1.40 1ckqA1 ILE 230 HG13 0.02 -0.22 -0.60 -0.04 1.21 0.37 1ckqA1 ILE 230 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.76 1ckqA1 ILE 230 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 1ckqA1 MET 231 H -0.04 0.22 0.13 -0.55 8.47 8.23 1ckqA1 MET 231 HA -0.52 0.29 1.08 -0.75 4.52 4.61 1ckqA1 MET 231 HB2 -0.03 -0.02 -0.02 -0.04 2.15 2.04 1ckqA1 MET 231 HB3 -0.11 -0.01 0.12 -0.04 2.03 1.99 1ckqA1 MET 231 HG2 -0.35 -0.00 -0.34 -0.04 2.63 1.90 1ckqA1 MET 231 HG3 -1.12 0.02 -0.06 -0.04 2.56 1.36 1ckqA1 MET 231 HE3 -0.07 0.03 -0.05 -0.04 2.10 1.98 1ckqA1 LEU 232 H -0.39 0.71 0.29 -0.55 8.37 8.43 1ckqA1 LEU 232 HA -0.22 0.11 0.80 -0.75 4.35 4.29 1ckqA1 LEU 232 HB2 -0.34 -0.07 0.11 -0.04 1.64 1.30 1ckqA1 LEU 232 HB3 -0.80 0.02 -0.07 -0.04 1.64 0.74 1ckqA1 LEU 232 HG -0.32 -0.01 -0.13 -0.04 1.64 1.13 1ckqA1 LEU 232 HD13 -0.61 -0.01 -0.08 -0.04 0.93 0.19 1ckqA1 LEU 232 HD23 -0.48 0.01 -0.23 -0.04 0.89 0.15 1ckqA1 GLN 233 H 0.01 0.18 0.05 -0.55 8.47 8.17 1ckqA1 GLN 233 HA -0.11 0.19 0.83 -0.75 4.36 4.52 1ckqA1 GLN 233 HB2 -0.42 -0.05 0.15 -0.04 2.15 1.78 1ckqA1 GLN 233 HB3 -1.21 -0.01 -0.00 -0.04 2.02 0.75 1ckqA1 GLN 233 HG2 -0.26 0.09 -0.18 -0.04 2.40 2.01 1ckqA1 GLN 233 HG3 -0.22 -0.03 -0.37 -0.04 2.39 1.73 1ckqA1 GLN 233 HE21 -0.16 0.31 -0.13 -0.04 6.97 6.95 1ckqA1 GLN 233 HE22 -0.22 0.03 -0.14 -0.04 7.69 7.32 1ckqA1 ALA 234 H 0.14 0.27 -0.01 -0.55 8.40 8.25 1ckqA1 ALA 234 HA 0.17 0.28 1.01 -0.75 4.34 5.05 1ckqA1 ALA 234 HB3 0.20 0.01 0.02 -0.04 1.41 1.59 1ckqA1 ALA 235 H 0.12 0.35 0.14 -0.55 8.40 8.47 1ckqA1 ALA 235 HA 0.11 0.16 0.63 -0.75 4.34 4.48 1ckqA1 ALA 235 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 1ckqA1 SER 236 H 0.02 0.62 0.31 -0.55 8.46 8.86 1ckqA1 SER 236 HA -0.01 0.14 0.71 -0.75 4.49 4.57 1ckqA1 SER 236 HB2 0.05 -0.02 0.25 -0.04 3.95 4.19 1ckqA1 SER 236 HB3 0.28 0.04 0.08 -0.04 3.93 4.28 1ckqA1 ILE 237 H -0.09 0.27 0.16 -0.55 8.25 8.04 1ckqA1 ILE 237 HA -0.05 0.20 0.97 -0.75 4.18 4.56 1ckqA1 ILE 237 HB -0.06 -0.01 0.15 -0.04 1.89 1.93 1ckqA1 ILE 237 HG12 -0.06 -0.02 -0.22 -0.04 1.49 1.14 1ckqA1 ILE 237 HG13 -0.04 0.17 -0.34 -0.04 1.21 0.96 1ckqA1 ILE 237 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.64 1ckqA1 ILE 237 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.60 1ckqA1 TYR 238 H 0.05 0.72 0.34 -0.55 8.29 8.85 1ckqA1 TYR 238 HA 0.12 0.03 1.00 -0.75 4.56 4.95 1ckqA1 TYR 238 HB2 -0.36 0.05 0.13 -0.04 3.06 2.84 1ckqA1 TYR 238 HB3 0.44 0.00 0.00 -0.04 2.98 3.39 1ckqA1 TYR 238 HD2 0.01 0.05 -0.14 -0.04 7.15 7.02 1ckqA1 TYR 238 HE2 -0.00 0.08 -0.18 -0.04 6.85 6.70 1ckqA1 THR 239 H 0.33 0.23 0.23 -0.55 8.28 8.52 1ckqA1 THR 239 HA 0.48 0.17 1.05 -0.75 4.39 5.33 1ckqA1 THR 239 HB 0.12 0.01 -0.20 -0.04 4.32 4.21 1ckqA1 THR 239 HG23 0.10 -0.02 -0.10 -0.04 1.22 1.16 1ckqA1 GLN 240 H 0.17 0.42 0.10 -0.55 8.47 8.62 1ckqA1 GLN 240 HA -0.41 0.12 0.84 -0.75 4.36 4.15 1ckqA1 GLN 240 HB2 -1.24 0.03 0.08 -0.04 2.15 0.98 1ckqA1 GLN 240 HB3 -0.23 0.02 0.29 -0.04 2.02 2.06 1ckqA1 GLN 240 HG2 -0.47 0.22 -0.31 -0.04 2.40 1.80 1ckqA1 GLN 240 HG3 -0.28 -0.29 -0.03 -0.04 2.39 1.75 1ckqA1 GLN 240 HE21 -0.28 0.05 0.02 -0.04 6.97 6.71 1ckqA1 GLN 240 HE22 -0.23 -0.13 -0.01 -0.04 7.69 7.28 1ckqA1 GLY 241 H -0.05 0.31 -0.06 -0.55 8.43 8.07 1ckqA1 GLY 241 HA2 0.05 0.35 0.59 -0.51 4.01 4.48 1ckqA1 GLY 241 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1ckqA1 ASP 242 H -0.10 0.04 -0.37 -0.55 8.40 7.43 1ckqA1 ASP 242 HA -0.04 0.16 0.47 -0.75 4.63 4.46 1ckqA1 ASP 242 HB2 -0.10 -0.11 0.04 -0.04 2.71 2.50 1ckqA1 ASP 242 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 1ckqA1 GLY 243 H -0.04 0.26 -0.21 -0.55 8.43 7.89 1ckqA1 GLY 243 HA2 0.02 0.07 0.22 -0.51 4.01 3.80 1ckqA1 GLY 243 HA3 -0.00 0.18 0.74 -0.51 4.01 4.42 1ckqA1 ARG 244 H -0.07 -0.05 -0.23 -0.55 8.46 7.57 1ckqA1 ARG 244 HA -0.03 0.14 0.51 -0.75 4.34 4.20 1ckqA1 ARG 244 HB2 -0.09 -0.05 0.01 -0.04 1.90 1.73 1ckqA1 ARG 244 HB3 -0.06 0.04 0.11 -0.04 1.80 1.84 1ckqA1 ARG 244 HG2 -0.04 0.00 -0.11 -0.04 1.67 1.48 1ckqA1 ARG 244 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.61 1ckqA1 ARG 244 HD2 -0.02 0.01 -0.15 -0.04 3.22 3.01 1ckqA1 ARG 244 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 1ckqA1 GLU 245 H -0.03 0.11 0.12 -0.55 8.60 8.25 1ckqA1 GLU 245 HA 0.03 0.07 0.53 -0.75 4.29 4.16 1ckqA1 GLU 245 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 1ckqA1 GLU 245 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 1ckqA1 GLU 245 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 1ckqA1 GLU 245 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1ckqA1 TRP 246 H 0.27 0.10 0.11 -0.55 7.97 7.89 1ckqA1 TRP 246 HA 0.01 0.07 0.49 -0.75 4.62 4.43 1ckqA1 TRP 246 HB2 -0.03 -0.02 0.06 -0.04 3.23 3.20 1ckqA1 TRP 246 HB3 -0.13 0.03 -0.18 -0.04 3.23 2.90 1ckqA1 TRP 246 HD1 0.11 -0.03 -0.10 -0.04 7.22 7.16 1ckqA1 TRP 246 HE1 0.19 0.38 0.06 -0.04 10.20 10.79 1ckqA1 TRP 246 HE3 -0.05 -0.02 -0.05 -0.04 7.59 7.43 1ckqA1 TRP 246 HZ2 0.31 -0.08 -0.54 -0.04 7.44 7.09 1ckqA1 TRP 246 HZ3 0.11 0.02 -0.13 -0.04 7.13 7.09 1ckqA1 TRP 246 HH2 0.34 0.02 -0.09 -0.04 7.19 7.42 1ckqA1 ASP 247 H 0.25 0.14 0.13 -0.55 8.40 8.37 1ckqA1 ASP 247 HA 0.08 0.20 0.70 -0.75 4.63 4.85 1ckqA1 ASP 247 HB2 0.04 0.14 0.09 -0.04 2.71 2.93 1ckqA1 ASP 247 HB3 0.12 -0.07 0.17 -0.04 2.70 2.88 1ckqA1 SER 248 H 0.05 0.29 0.12 -0.55 8.46 8.37 1ckqA1 SER 248 HA 0.00 0.08 0.29 -0.75 4.49 4.11 1ckqA1 SER 248 HB2 0.00 0.02 -0.10 -0.04 3.95 3.84 1ckqA1 SER 248 HB3 0.00 -0.03 -0.14 -0.04 3.93 3.72 1ckqA1 LYS 249 H 0.06 0.11 -0.22 -0.55 8.42 7.81 1ckqA1 LYS 249 HA 0.10 0.15 0.51 -0.75 4.32 4.32 1ckqA1 LYS 249 HB2 0.04 0.02 0.10 -0.04 1.87 1.98 1ckqA1 LYS 249 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 1ckqA1 LYS 249 HG2 0.09 -0.08 0.05 -0.04 1.46 1.49 1ckqA1 LYS 249 HG3 0.04 0.06 -0.19 -0.04 1.46 1.33 1ckqA1 LYS 249 HD2 0.10 -0.05 -0.33 -0.04 1.69 1.37 1ckqA1 LYS 249 HD3 0.09 0.08 -0.08 -0.04 1.68 1.72 1ckqA1 LYS 249 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1ckqA1 LYS 249 HE3 0.05 -0.07 -0.06 -0.04 2.99 2.87 1ckqA1 ILE 250 H 0.13 0.12 -0.21 -0.55 8.25 7.75 1ckqA1 ILE 250 HA 0.14 0.11 0.48 -0.75 4.18 4.16 1ckqA1 ILE 250 HB 0.26 0.03 0.07 -0.04 1.89 2.21 1ckqA1 ILE 250 HG12 0.24 -0.01 0.14 -0.04 1.49 1.82 1ckqA1 ILE 250 HG13 0.55 0.06 -0.14 -0.04 1.21 1.63 1ckqA1 ILE 250 HG23 0.11 0.01 0.00 -0.04 0.93 1.01 1ckqA1 ILE 250 HD13 0.14 -0.03 0.04 -0.04 0.88 0.99 1ckqA1 MET 251 H 0.07 0.31 -0.35 -0.55 8.47 7.96 1ckqA1 MET 251 HA -0.31 0.05 0.43 -0.75 4.52 3.95 1ckqA1 MET 251 HB2 -0.15 0.12 0.06 -0.04 2.15 2.14 1ckqA1 MET 251 HB3 -0.45 -0.02 -0.11 -0.04 2.03 1.41 1ckqA1 MET 251 HG2 -1.49 -0.03 -0.08 -0.04 2.63 1.00 1ckqA1 MET 251 HG3 -0.19 0.09 -0.23 -0.04 2.56 2.18 1ckqA1 MET 251 HE3 -0.11 0.00 -0.21 -0.04 2.10 1.74 1ckqA1 PHE 252 H 0.17 0.46 -0.19 -0.55 8.34 8.23 1ckqA1 PHE 252 HA 0.00 0.04 0.34 -0.75 4.62 4.24 1ckqA1 PHE 252 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 1ckqA1 PHE 252 HB3 0.02 0.14 0.17 -0.04 3.06 3.35 1ckqA1 PHE 252 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 1ckqA1 PHE 252 HE2 -0.14 0.05 -0.23 -0.04 7.38 7.03 1ckqA1 PHE 252 HZ -0.49 0.01 -0.08 -0.04 7.32 6.71 1ckqA1 GLU 253 H 0.14 0.41 -0.17 -0.55 8.60 8.43 1ckqA1 GLU 253 HA -0.11 0.05 0.39 -0.75 4.29 3.85 1ckqA1 GLU 253 HB2 0.09 0.04 0.09 -0.04 2.09 2.27 1ckqA1 GLU 253 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 1ckqA1 GLU 253 HG2 0.13 -0.02 0.00 -0.04 2.34 2.42 1ckqA1 GLU 253 HG3 0.20 0.26 0.11 -0.04 2.34 2.88 1ckqA1 ILE 254 H 0.00 0.38 -0.33 -0.55 8.25 7.75 1ckqA1 ILE 254 HA -0.05 0.04 0.37 -0.75 4.18 3.78 1ckqA1 ILE 254 HB -0.06 0.11 0.14 -0.04 1.89 2.04 1ckqA1 ILE 254 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.34 1ckqA1 ILE 254 HG13 0.05 0.08 0.09 -0.04 1.21 1.39 1ckqA1 ILE 254 HG23 -0.78 -0.02 -0.19 -0.04 0.93 -0.09 1ckqA1 ILE 254 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1ckqA1 MET 255 H -0.05 0.55 -0.14 -0.55 8.47 8.28 1ckqA1 MET 255 HA -0.10 0.02 0.37 -0.75 4.52 4.06 1ckqA1 MET 255 HB2 -0.05 0.09 0.06 -0.04 2.15 2.21 1ckqA1 MET 255 HB3 -0.04 -0.02 -0.06 -0.04 2.03 1.87 1ckqA1 MET 255 HG2 0.02 -0.03 -0.05 -0.04 2.63 2.52 1ckqA1 MET 255 HG3 0.13 0.02 -0.00 -0.04 2.56 2.67 1ckqA1 MET 255 HE3 0.03 0.03 -0.16 -0.04 2.10 1.95 1ckqA1 PHE 256 H -0.16 0.56 -0.23 -0.55 8.34 7.95 1ckqA1 PHE 256 HA -0.25 0.05 0.46 -0.75 4.62 4.13 1ckqA1 PHE 256 HB2 -0.92 0.06 0.08 -0.04 3.15 2.32 1ckqA1 PHE 256 HB3 -0.40 0.06 0.09 -0.04 3.06 2.76 1ckqA1 PHE 256 HD2 -0.21 0.01 -0.08 -0.04 7.28 6.96 1ckqA1 PHE 256 HE2 -0.09 -0.00 -0.16 -0.04 7.38 7.08 1ckqA1 PHE 256 HZ -0.04 0.05 -0.10 -0.04 7.32 7.19 1ckqA1 ASP 257 H -0.02 0.50 -0.20 -0.55 8.40 8.13 1ckqA1 ASP 257 HA -0.04 0.01 0.42 -0.75 4.63 4.26 1ckqA1 ASP 257 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 1ckqA1 ASP 257 HB3 -0.00 0.17 0.20 -0.04 2.70 3.02 1ckqA1 ILE 258 H -0.08 0.45 -0.17 -0.55 8.25 7.90 1ckqA1 ILE 258 HA -0.03 -0.02 0.44 -0.75 4.18 3.82 1ckqA1 ILE 258 HB -0.09 0.09 0.10 -0.04 1.89 1.96 1ckqA1 ILE 258 HG12 0.01 -0.11 0.01 -0.04 1.49 1.36 1ckqA1 ILE 258 HG13 -0.04 0.17 0.04 -0.04 1.21 1.35 1ckqA1 ILE 258 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.76 1ckqA1 ILE 258 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1ckqA1 SER 259 H -0.17 0.37 -0.28 -0.55 8.46 7.83 1ckqA1 SER 259 HA -0.09 0.26 0.47 -0.75 4.49 4.38 1ckqA1 SER 259 HB2 -0.36 0.08 0.13 -0.04 3.95 3.76 1ckqA1 SER 259 HB3 -0.20 -0.06 -0.05 -0.04 3.93 3.58 1ckqA1 THR 260 H -0.32 0.50 -0.18 -0.55 8.28 7.73 1ckqA1 THR 260 HA -0.20 0.04 0.44 -0.75 4.39 3.92 1ckqA1 THR 260 HB -0.16 0.11 0.13 -0.04 4.32 4.37 1ckqA1 THR 260 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1ckqA1 THR 261 H -0.09 0.40 -0.25 -0.55 8.28 7.79 1ckqA1 THR 261 HA -0.04 0.02 0.41 -0.75 4.39 4.03 1ckqA1 THR 261 HB -0.02 0.16 0.12 -0.04 4.32 4.55 1ckqA1 THR 261 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1ckqA1 SER 262 H -0.07 0.43 -0.25 -0.55 8.46 8.03 1ckqA1 SER 262 HA -0.24 -0.02 0.37 -0.75 4.49 3.84 1ckqA1 SER 262 HB2 -0.04 0.18 0.22 -0.04 3.95 4.28 1ckqA1 SER 262 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 1ckqA1 LEU 263 H -0.13 0.39 -0.30 -0.55 8.37 7.79 1ckqA1 LEU 263 HA -0.14 0.03 0.39 -0.75 4.35 3.87 1ckqA1 LEU 263 HB2 -0.16 0.16 0.10 -0.04 1.64 1.70 1ckqA1 LEU 263 HB3 -0.23 -0.05 -0.03 -0.04 1.64 1.30 1ckqA1 LEU 263 HG -0.11 0.22 0.03 -0.04 1.64 1.74 1ckqA1 LEU 263 HD13 -0.41 -0.02 -0.06 -0.04 0.93 0.40 1ckqA1 LEU 263 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.71 1ckqA1 ARG 264 H -0.09 0.39 -0.26 -0.55 8.46 7.95 1ckqA1 ARG 264 HA -0.04 0.03 0.43 -0.75 4.34 4.00 1ckqA1 ARG 264 HB2 -0.04 0.16 0.18 -0.04 1.90 2.16 1ckqA1 ARG 264 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.71 1ckqA1 ARG 264 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1ckqA1 ARG 264 HG3 -0.03 0.28 0.07 -0.04 1.67 1.95 1ckqA1 ARG 264 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1ckqA1 ARG 264 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1ckqA1 VAL 265 H -0.12 0.47 -0.12 -0.55 8.24 7.92 1ckqA1 VAL 265 HA -0.03 0.05 0.45 -0.75 4.13 3.84 1ckqA1 VAL 265 HB -0.29 0.11 0.04 -0.04 2.12 1.93 1ckqA1 VAL 265 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 1ckqA1 VAL 265 HG23 -0.01 0.07 0.00 -0.04 0.95 0.98 1ckqA1 LEU 266 H -0.17 0.32 -0.46 -0.55 8.37 7.51 1ckqA1 LEU 266 HA -0.06 0.05 0.51 -0.75 4.35 4.10 1ckqA1 LEU 266 HB2 -0.20 0.37 0.15 -0.04 1.64 1.92 1ckqA1 LEU 266 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.43 1ckqA1 LEU 266 HG -0.03 -0.09 -0.01 -0.04 1.64 1.47 1ckqA1 LEU 266 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1ckqA1 LEU 266 HD23 -0.04 0.00 -0.14 -0.04 0.89 0.67 1ckqA1 GLY 267 H -0.06 0.34 -0.64 -0.55 8.43 7.52 1ckqA1 GLY 267 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1ckqA1 GLY 267 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 1ckqA1 ARG 268 H -0.01 0.24 -0.22 -0.55 8.46 7.92 1ckqA1 ARG 268 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1ckqA1 ARG 268 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1ckqA1 ARG 268 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 1ckqA1 ARG 268 HG2 0.00 0.04 0.00 -0.04 1.67 1.67 1ckqA1 ARG 268 HG3 0.03 -0.00 -0.12 -0.04 1.67 1.53 1ckqA1 ARG 268 HD2 0.02 0.04 0.01 -0.04 3.22 3.24 1ckqA1 ARG 268 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1ckqA1 ASP 269 H -0.02 0.56 -0.24 -0.55 8.40 8.16 1ckqA1 ASP 269 HA -0.09 0.16 0.89 -0.75 4.63 4.84 1ckqA1 ASP 269 HB2 -0.01 0.16 0.12 -0.04 2.71 2.94 1ckqA1 ASP 269 HB3 -0.04 -0.17 0.25 -0.04 2.70 2.70 1ckqA1 LEU 270 H -0.01 0.38 -0.17 -0.55 8.37 8.02 1ckqA1 LEU 270 HA -0.13 0.13 0.89 -0.75 4.35 4.49 1ckqA1 LEU 270 HB2 -0.07 0.12 -0.04 -0.04 1.64 1.62 1ckqA1 LEU 270 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 1ckqA1 LEU 270 HG -0.18 0.03 -0.02 -0.04 1.64 1.43 1ckqA1 LEU 270 HD13 -0.13 0.06 -0.25 -0.04 0.93 0.57 1ckqA1 LEU 270 HD23 -0.15 0.01 -0.14 -0.04 0.89 0.57 1ckqA1 PHE 271 H 0.11 0.18 0.05 -0.55 8.34 8.13 1ckqA1 PHE 271 HA -0.05 0.09 0.38 -0.75 4.62 4.28 1ckqA1 PHE 271 HB2 -0.04 0.12 0.14 -0.04 3.15 3.33 1ckqA1 PHE 271 HB3 -0.06 0.01 0.13 -0.04 3.06 3.10 1ckqA1 PHE 271 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 1ckqA1 PHE 271 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1ckqA1 PHE 271 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 1ckqA1 GLU 272 H 0.04 0.14 -0.13 -0.55 8.60 8.10 1ckqA1 GLU 272 HA -0.18 0.03 0.43 -0.75 4.29 3.82 1ckqA1 GLU 272 HB2 -0.10 0.01 0.03 -0.04 2.09 1.99 1ckqA1 GLU 272 HB3 -0.07 0.07 0.04 -0.04 1.99 1.99 1ckqA1 GLU 272 HG2 0.10 -0.03 0.05 -0.04 2.34 2.42 1ckqA1 GLU 272 HG3 -0.02 0.05 0.04 -0.04 2.34 2.38 1ckqA1 GLN 273 H -0.14 0.25 -0.46 -0.55 8.47 7.57 1ckqA1 GLN 273 HA -0.12 0.15 0.48 -0.75 4.36 4.12 1ckqA1 GLN 273 HB2 -0.13 0.10 0.02 -0.04 2.15 2.10 1ckqA1 GLN 273 HB3 -0.11 0.17 -0.02 -0.04 2.02 2.01 1ckqA1 GLN 273 HG2 -0.13 0.04 -0.05 -0.04 2.40 2.21 1ckqA1 GLN 273 HG3 -0.15 -0.17 -0.14 -0.04 2.39 1.89 1ckqA1 GLN 273 HE21 -0.23 0.36 0.07 -0.04 6.97 7.13 1ckqA1 GLN 273 HE22 -0.18 -0.13 -0.02 -0.04 7.69 7.31 1ckqA1 LEU 274 H -0.19 0.29 -0.13 -0.55 8.37 7.79 1ckqA1 LEU 274 HA -0.07 0.12 0.62 -0.75 4.35 4.26 1ckqA1 LEU 274 HB2 -0.16 0.05 0.09 -0.04 1.64 1.58 1ckqA1 LEU 274 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.51 1ckqA1 LEU 274 HG 0.05 -0.02 -0.00 -0.04 1.64 1.63 1ckqA1 LEU 274 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.69 1ckqA1 LEU 274 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1ckqA1 THR 275 H -0.30 0.09 -0.36 -0.55 8.28 7.16 1ckqA1 THR 275 HA -0.18 0.19 0.92 -0.75 4.39 4.56 1ckqA1 THR 275 HB -0.45 -0.06 0.12 -0.04 4.32 3.89 1ckqA1 THR 275 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.95 1ckqA1 SER 276 H -0.18 0.33 0.10 -0.55 8.46 8.16 1ckqA1 SER 276 HA -0.07 0.06 0.56 -0.75 4.49 4.30 1ckqA1 SER 276 HB2 -0.08 0.17 0.26 -0.04 3.95 4.26 1ckqA1 SER 276 HB3 -0.05 -0.06 0.21 -0.04 3.93 3.99 1ckqA1 LYS 277 H -0.08 0.48 -0.78 -0.55 8.42 7.49 1ckqA1 LYS 277 HA -0.04 0.05 0.29 -0.75 4.32 3.86 1ckqA1 LYS 277 HB2 -0.07 0.05 -0.28 -0.04 1.87 1.54 1ckqA1 LYS 277 HB3 -0.07 0.45 0.02 -0.04 1.79 2.15 1ckqA1 LYS 277 HG2 -0.04 -0.08 0.09 -0.04 1.46 1.39 1ckqA1 LYS 277 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.43 1ckqA1 LYS 277 HD2 -0.03 0.09 0.14 -0.04 1.69 1.84 1ckqA1 LYS 277 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 1ckqA1 LYS 277 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1ckqA1 LYS 277 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.86