============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 17 1.000 49.179 43.095 64.995 -99.200 -91.000 HIS 26 0.900 43.601 44.920 50.371 -99.200 -91.000 TYR 28 0.840 52.154 43.941 54.426 -99.200 -91.000 TYR 31 0.840 49.560 50.495 59.578 -99.200 -91.000 TYR 41 0.840 57.854 65.919 54.449 -99.200 -91.000 HIS 43 0.900 60.956 69.703 54.154 -99.200 -91.000 PHE 68 1.000 57.140 57.535 67.422 -99.200 -91.000 PHE 91 1.000 60.096 30.961 69.417 -99.200 -91.000 PHE 106 1.000 52.318 23.926 63.301 -99.200 -91.000 HIS 126 0.900 62.509 15.386 55.371 -99.200 -91.000 HIS 127 0.900 61.384 23.949 54.657 -99.200 -91.000 TYR 134 0.840 69.776 20.046 61.343 -99.200 -91.000 PHE 135 1.000 64.422 28.250 66.546 -99.200 -91.000 PHE 138 1.000 68.876 24.846 59.389 -99.200 -91.000 TYR 165 0.840 78.303 19.686 36.793 -99.200 -91.000 PHE 173 1.000 82.769 32.921 49.849 -99.200 -91.000 HIS 189 0.900 77.692 20.247 31.835 -99.200 -91.000 PHE 192 1.000 69.826 24.046 31.934 -99.200 -91.000 HIS 204 0.900 67.855 15.371 39.878 -99.200 -91.000 HIS 214 0.900 78.906 10.658 54.680 -99.200 -91.000 PHE 215 1.000 79.411 20.820 52.255 -99.200 -91.000 PHE 227 1.000 70.121 20.183 47.762 -99.200 -91.000 TYR 242 0.840 83.624 22.953 61.669 -99.200 -91.000 HIS 244 0.900 73.853 19.465 61.402 -99.200 -91.000 TYR 257 0.840 77.520 30.329 36.306 -99.200 -91.000 TYR 258 0.840 79.850 33.845 33.342 -99.200 -91.000 TYR 263 0.840 69.425 39.263 40.723 -99.200 -91.000 PHE 264 1.000 70.223 34.572 42.995 -99.200 -91.000 PHE 270 1.000 77.491 46.479 41.203 -99.200 -91.000 HIS 277 0.900 75.825 53.625 33.306 -99.200 -91.000 PHE 283 1.000 73.242 48.100 26.200 -99.200 -91.000 TYR 288 0.840 65.959 34.981 34.730 -99.200 -91.000 PHE 312 1.000 80.454 45.356 35.767 -99.200 -91.000 TYR 314 0.840 77.463 43.187 26.079 -99.200 -91.000 TRP 317 1.040 79.158 51.764 35.361 -99.200 -91.000 TRP6 317 1.020 78.047 50.646 37.111 -99.200 -91.000 TYR 319 0.840 85.066 42.632 36.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zqiA1 GLU 9 HA 0.02 0.02 0.19 -0.75 4.29 3.76 1zqiA1 GLU 9 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1zqiA1 GLU 9 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1zqiA1 GLU 9 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1zqiA1 GLU 9 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 1zqiA1 THR 10 H 0.02 -0.09 0.22 -0.55 8.28 7.88 1zqiA1 THR 10 HA 0.03 0.07 0.50 -0.75 4.39 4.23 1zqiA1 THR 10 HB 0.02 0.05 -0.31 -0.04 4.32 4.03 1zqiA1 THR 10 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1zqiA1 LEU 11 H 0.02 0.13 0.21 -0.55 8.37 8.18 1zqiA1 LEU 11 HA 0.04 0.21 0.71 -0.75 4.35 4.55 1zqiA1 LEU 11 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1zqiA1 LEU 11 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 1zqiA1 LEU 11 HG 0.03 0.12 -0.28 -0.04 1.64 1.47 1zqiA1 LEU 11 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.53 1zqiA1 LEU 11 HD23 -0.00 -0.05 0.10 -0.04 0.89 0.90 1zqiA1 ASN 12 H 0.04 0.12 -0.07 -0.55 8.53 8.07 1zqiA1 ASN 12 HA 0.08 0.18 0.90 -0.75 4.76 5.16 1zqiA1 ASN 12 HB2 0.08 0.27 0.03 -0.04 2.88 3.21 1zqiA1 ASN 12 HB3 0.08 -0.10 0.09 -0.04 2.79 2.82 1zqiA1 ASN 12 HD21 0.19 0.25 0.39 -0.04 7.03 7.82 1zqiA1 ASN 12 HD22 0.16 0.27 0.03 -0.04 7.74 8.16 1zqiA1 GLY 13 H 0.04 0.10 -0.50 -0.55 8.43 7.52 1zqiA1 GLY 13 HA2 0.02 0.10 0.19 -0.51 4.01 3.82 1zqiA1 GLY 13 HA3 0.04 0.16 0.16 -0.51 4.01 3.85 1zqiA1 GLY 14 H 0.10 0.22 -0.19 -0.55 8.43 8.02 1zqiA1 GLY 14 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1zqiA1 GLY 14 HA3 0.24 0.13 0.24 -0.51 4.01 4.12 1zqiA1 ILE 15 H -0.02 0.20 -0.18 -0.55 8.25 7.70 1zqiA1 ILE 15 HA -0.37 -0.01 0.35 -0.75 4.18 3.40 1zqiA1 ILE 15 HB -0.00 0.27 0.11 -0.04 1.89 2.22 1zqiA1 ILE 15 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.37 1zqiA1 ILE 15 HG13 0.07 -0.04 -0.00 -0.04 1.21 1.20 1zqiA1 ILE 15 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 1zqiA1 ILE 15 HD13 0.09 0.02 0.00 -0.04 0.88 0.95 1zqiA1 THR 16 H -0.04 0.57 -0.21 -0.55 8.28 8.06 1zqiA1 THR 16 HA -0.04 0.00 0.44 -0.75 4.39 4.04 1zqiA1 THR 16 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 1zqiA1 THR 16 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1zqiA1 ASP 17 H -0.08 0.48 -0.26 -0.55 8.40 8.00 1zqiA1 ASP 17 HA -0.04 0.10 0.87 -0.75 4.63 4.81 1zqiA1 ASP 17 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1zqiA1 ASP 17 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 1zqiA1 MET 18 H -0.23 0.80 -0.03 -0.55 8.47 8.46 1zqiA1 MET 18 HA -0.15 0.04 0.41 -0.75 4.52 4.08 1zqiA1 MET 18 HB2 -0.56 0.02 0.02 -0.04 2.15 1.59 1zqiA1 MET 18 HB3 -0.47 0.19 0.16 -0.04 2.03 1.86 1zqiA1 MET 18 HG2 -0.21 -0.05 -0.76 -0.04 2.63 1.57 1zqiA1 MET 18 HG3 -0.20 -0.06 -0.13 -0.04 2.56 2.13 1zqiA1 MET 18 HE3 -0.11 0.02 -0.14 -0.04 2.10 1.83 1zqiA1 LEU 19 H -0.17 0.51 -0.15 -0.55 8.37 8.01 1zqiA1 LEU 19 HA -0.20 -0.05 0.38 -0.75 4.35 3.72 1zqiA1 LEU 19 HB2 -0.09 0.59 0.26 -0.04 1.64 2.36 1zqiA1 LEU 19 HB3 -0.03 0.04 0.01 -0.04 1.64 1.62 1zqiA1 LEU 19 HG 0.11 -0.04 0.06 -0.04 1.64 1.73 1zqiA1 LEU 19 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1zqiA1 LEU 19 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1zqiA1 THR 20 H -0.06 0.48 -0.27 -0.55 8.28 7.88 1zqiA1 THR 20 HA -0.00 -0.01 0.48 -0.75 4.39 4.10 1zqiA1 THR 20 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 1zqiA1 THR 20 HG23 -0.01 0.20 0.07 -0.04 1.22 1.44 1zqiA1 GLU 21 H -0.06 0.49 -0.32 -0.55 8.60 8.16 1zqiA1 GLU 21 HA 0.01 0.02 0.31 -0.75 4.29 3.88 1zqiA1 GLU 21 HB2 -0.08 0.23 0.26 -0.04 2.09 2.46 1zqiA1 GLU 21 HB3 -0.06 -0.09 -0.07 -0.04 1.99 1.73 1zqiA1 GLU 21 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1zqiA1 GLU 21 HG3 -0.03 0.10 0.02 -0.04 2.34 2.39 1zqiA1 LEU 22 H -0.18 0.55 -0.21 -0.55 8.37 7.98 1zqiA1 LEU 22 HA -0.16 -0.03 0.30 -0.75 4.35 3.69 1zqiA1 LEU 22 HB2 -0.61 0.12 0.21 -0.04 1.64 1.31 1zqiA1 LEU 22 HB3 -1.66 -0.07 -0.07 -0.04 1.64 -0.20 1zqiA1 LEU 22 HG -0.55 -0.08 -0.03 -0.04 1.64 0.94 1zqiA1 LEU 22 HD13 -0.17 -0.03 -0.05 -0.04 0.93 0.64 1zqiA1 LEU 22 HD23 -0.21 0.06 -0.13 -0.04 0.89 0.57 1zqiA1 ALA 23 H -0.17 0.70 -0.05 -0.55 8.40 8.34 1zqiA1 ALA 23 HA 0.34 -0.08 0.38 -0.75 4.34 4.22 1zqiA1 ALA 23 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1zqiA1 ASN 24 H 0.13 0.75 -0.01 -0.55 8.53 8.85 1zqiA1 ASN 24 HA 0.16 -0.05 0.28 -0.75 4.76 4.39 1zqiA1 ASN 24 HB2 0.09 0.19 0.10 -0.04 2.88 3.21 1zqiA1 ASN 24 HB3 0.09 -0.02 0.00 -0.04 2.79 2.81 1zqiA1 ASN 24 HD21 0.08 -0.03 -0.01 -0.04 7.03 7.03 1zqiA1 ASN 24 HD22 0.07 0.06 -0.06 -0.04 7.74 7.77 1zqiA1 PHE 25 H 0.23 0.39 -0.85 -0.55 8.34 7.56 1zqiA1 PHE 25 HA 0.03 0.02 0.65 -0.75 4.62 4.56 1zqiA1 PHE 25 HB2 0.01 0.02 0.05 -0.04 3.15 3.18 1zqiA1 PHE 25 HB3 -0.00 0.28 0.20 -0.04 3.06 3.49 1zqiA1 PHE 25 HD2 0.03 0.05 0.01 -0.04 7.28 7.33 1zqiA1 PHE 25 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 1zqiA1 PHE 25 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1zqiA1 GLU 26 H 0.23 0.44 0.11 -0.55 8.60 8.84 1zqiA1 GLU 26 HA -0.28 -0.10 0.27 -0.75 4.29 3.43 1zqiA1 GLU 26 HB2 0.26 0.04 -0.01 -0.04 2.09 2.34 1zqiA1 GLU 26 HB3 0.12 -0.17 0.03 -0.04 1.99 1.93 1zqiA1 GLU 26 HG2 0.40 0.30 0.08 -0.04 2.34 3.07 1zqiA1 GLU 26 HG3 0.46 -0.10 -0.12 -0.04 2.34 2.54 1zqiA1 LYS 27 H 0.06 0.50 -0.38 -0.55 8.42 8.04 1zqiA1 LYS 27 HA -0.26 -0.07 0.22 -0.75 4.32 3.46 1zqiA1 LYS 27 HB2 -1.22 -0.10 -0.10 -0.04 1.87 0.42 1zqiA1 LYS 27 HB3 -0.05 0.13 -0.11 -0.04 1.79 1.72 1zqiA1 LYS 27 HG2 -0.45 -0.04 -0.09 -0.04 1.46 0.85 1zqiA1 LYS 27 HG3 -0.18 0.09 -0.06 -0.04 1.46 1.27 1zqiA1 LYS 27 HD2 -0.27 0.08 -0.35 -0.04 1.69 1.12 1zqiA1 LYS 27 HD3 -0.58 -0.07 -0.08 -0.04 1.68 0.91 1zqiA1 LYS 27 HE2 -0.14 0.03 -0.06 -0.04 2.99 2.78 1zqiA1 LYS 27 HE3 -0.15 -0.03 -0.06 -0.04 2.99 2.70 1zqiA1 ASN 28 H -0.13 0.42 -0.10 -0.55 8.53 8.17 1zqiA1 ASN 28 HA -0.11 0.03 0.68 -0.75 4.76 4.61 1zqiA1 ASN 28 HB2 -0.05 0.01 0.26 -0.04 2.88 3.06 1zqiA1 ASN 28 HB3 -0.04 -0.06 -0.03 -0.04 2.79 2.63 1zqiA1 ASN 28 HD21 -0.02 -0.09 0.03 -0.04 7.03 6.91 1zqiA1 ASN 28 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 1zqiA1 VAL 29 H -0.24 0.21 0.20 -0.55 8.24 7.86 1zqiA1 VAL 29 HA -0.09 0.02 0.41 -0.75 4.13 3.72 1zqiA1 VAL 29 HB -0.80 0.00 0.08 -0.04 2.12 1.36 1zqiA1 VAL 29 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1zqiA1 VAL 29 HG23 0.13 -0.01 0.13 -0.04 0.95 1.16 1zqiA1 SER 30 H -0.46 0.24 -0.27 -0.55 8.46 7.43 1zqiA1 SER 30 HA -0.12 0.14 0.76 -0.75 4.49 4.52 1zqiA1 SER 30 HB2 -0.08 -0.23 0.19 -0.04 3.95 3.79 1zqiA1 SER 30 HB3 -0.13 -0.00 0.03 -0.04 3.93 3.79 1zqiA1 GLN 31 H -0.06 0.05 0.10 -0.55 8.47 8.02 1zqiA1 GLN 31 HA -0.10 0.60 1.33 -0.75 4.36 5.43 1zqiA1 GLN 31 HB2 -0.07 0.14 -0.16 -0.04 2.15 2.02 1zqiA1 GLN 31 HB3 -0.05 -0.09 0.06 -0.04 2.02 1.91 1zqiA1 GLN 31 HG2 -0.06 -0.12 0.21 -0.04 2.40 2.39 1zqiA1 GLN 31 HG3 -0.07 0.05 0.17 -0.04 2.39 2.49 1zqiA1 GLN 31 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1zqiA1 GLN 31 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.60 1zqiA1 ALA 32 H -0.06 0.22 -0.29 -0.55 8.40 7.72 1zqiA1 ALA 32 HA -0.00 0.10 0.54 -0.75 4.34 4.22 1zqiA1 ALA 32 HB3 0.05 -0.03 0.14 -0.04 1.41 1.54 1zqiA1 ILE 33 H -0.07 0.73 0.13 -0.55 8.25 8.49 1zqiA1 ILE 33 HA 0.01 0.09 0.26 -0.75 4.18 3.78 1zqiA1 ILE 33 HB -0.12 0.12 0.12 -0.04 1.89 1.97 1zqiA1 ILE 33 HG12 -0.23 0.03 -0.03 -0.04 1.49 1.21 1zqiA1 ILE 33 HG13 -0.20 -0.04 -0.36 -0.04 1.21 0.57 1zqiA1 ILE 33 HG23 -0.27 0.03 0.15 -0.04 0.93 0.80 1zqiA1 ILE 33 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1zqiA1 HIS 34 H -0.02 0.06 -0.44 -0.55 8.41 7.46 1zqiA1 HIS 34 HA 0.05 0.16 0.56 -0.75 4.63 4.64 1zqiA1 HIS 34 HB2 0.02 -0.04 0.08 -0.04 3.26 3.28 1zqiA1 HIS 34 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 1zqiA1 HIS 34 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1zqiA1 HIS 34 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 1zqiA1 LYS 35 H 0.12 0.14 0.03 -0.55 8.42 8.17 1zqiA1 LYS 35 HA -0.07 0.04 0.41 -0.75 4.32 3.94 1zqiA1 LYS 35 HB2 0.13 0.08 0.17 -0.04 1.87 2.21 1zqiA1 LYS 35 HB3 0.11 0.01 -0.03 -0.04 1.79 1.85 1zqiA1 LYS 35 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.47 1zqiA1 LYS 35 HG3 0.06 -0.03 0.10 -0.04 1.46 1.55 1zqiA1 LYS 35 HD2 0.12 0.00 0.05 -0.04 1.69 1.82 1zqiA1 LYS 35 HD3 0.16 0.01 0.02 -0.04 1.68 1.82 1zqiA1 LYS 35 HE2 0.05 -0.01 0.02 -0.04 2.99 3.00 1zqiA1 LYS 35 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 1zqiA1 TYR 36 H 0.23 0.70 -0.26 -0.55 8.29 8.41 1zqiA1 TYR 36 HA 0.20 0.00 0.42 -0.75 4.56 4.43 1zqiA1 TYR 36 HB2 0.05 -0.07 -0.15 -0.04 3.06 2.86 1zqiA1 TYR 36 HB3 0.02 0.07 -0.17 -0.04 2.98 2.85 1zqiA1 TYR 36 HD2 0.04 0.17 -0.16 -0.04 7.15 7.15 1zqiA1 TYR 36 HE2 0.02 0.01 -0.11 -0.04 6.85 6.73 1zqiA1 ASN 37 H 0.11 0.40 -0.26 -0.55 8.53 8.23 1zqiA1 ASN 37 HA -0.47 0.02 0.47 -0.75 4.76 4.02 1zqiA1 ASN 37 HB2 0.12 0.17 0.30 -0.04 2.88 3.43 1zqiA1 ASN 37 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 1zqiA1 ASN 37 HD21 0.05 0.00 0.02 -0.04 7.03 7.06 1zqiA1 ASN 37 HD22 -0.11 -0.04 0.11 -0.04 7.74 7.66 1zqiA1 ALA 38 H -0.08 0.40 -0.41 -0.55 8.40 7.77 1zqiA1 ALA 38 HA -0.09 0.04 0.50 -0.75 4.34 4.04 1zqiA1 ALA 38 HB3 -0.22 -0.00 0.16 -0.04 1.41 1.30 1zqiA1 TYR 39 H -0.20 0.70 0.12 -0.55 8.29 8.36 1zqiA1 TYR 39 HA -0.04 -0.07 0.37 -0.75 4.56 4.07 1zqiA1 TYR 39 HB2 -0.06 0.10 0.20 -0.04 3.06 3.26 1zqiA1 TYR 39 HB3 -0.03 0.13 0.05 -0.04 2.98 3.09 1zqiA1 TYR 39 HD2 0.03 -0.00 -0.05 -0.04 7.15 7.08 1zqiA1 TYR 39 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.75 1zqiA1 ARG 40 H -0.12 0.37 -0.46 -0.55 8.46 7.70 1zqiA1 ARG 40 HA -0.02 0.03 0.54 -0.75 4.34 4.14 1zqiA1 ARG 40 HB2 -0.08 0.00 0.01 -0.04 1.90 1.80 1zqiA1 ARG 40 HB3 -0.09 -0.04 0.04 -0.04 1.80 1.67 1zqiA1 ARG 40 HG2 -0.72 0.15 0.07 -0.04 1.67 1.13 1zqiA1 ARG 40 HG3 -0.32 0.12 0.11 -0.04 1.67 1.54 1zqiA1 ARG 40 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.99 1zqiA1 ARG 40 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.94 1zqiA1 LYS 41 H -0.07 0.51 0.04 -0.55 8.42 8.35 1zqiA1 LYS 41 HA -0.02 0.08 0.49 -0.75 4.32 4.11 1zqiA1 LYS 41 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 1zqiA1 LYS 41 HB3 -0.04 0.08 0.18 -0.04 1.79 1.97 1zqiA1 LYS 41 HG2 -0.02 0.04 -0.37 -0.04 1.46 1.06 1zqiA1 LYS 41 HG3 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1zqiA1 LYS 41 HD2 -0.05 0.04 0.22 -0.04 1.69 1.85 1zqiA1 LYS 41 HD3 -0.04 -0.06 0.22 -0.04 1.68 1.76 1zqiA1 LYS 41 HE2 -0.04 -0.21 0.20 -0.04 2.99 2.89 1zqiA1 LYS 41 HE3 -0.05 -0.08 0.10 -0.04 2.99 2.92 1zqiA1 ALA 42 H -0.02 0.46 -0.21 -0.55 8.40 8.09 1zqiA1 ALA 42 HA -0.01 0.09 0.37 -0.75 4.34 4.03 1zqiA1 ALA 42 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 1zqiA1 ALA 43 H 0.03 0.72 0.03 -0.55 8.40 8.63 1zqiA1 ALA 43 HA 0.00 -0.05 0.30 -0.75 4.34 3.85 1zqiA1 ALA 43 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1zqiA1 SER 44 H -0.00 0.41 -0.64 -0.55 8.46 7.69 1zqiA1 SER 44 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 1zqiA1 SER 44 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 1zqiA1 SER 44 HB3 -0.01 0.08 0.33 -0.04 3.93 4.30 1zqiA1 VAL 45 H 0.00 0.67 0.17 -0.55 8.24 8.53 1zqiA1 VAL 45 HA 0.02 0.03 0.61 -0.75 4.13 4.03 1zqiA1 VAL 45 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 1zqiA1 VAL 45 HG13 -0.00 0.13 0.13 -0.04 0.97 1.19 1zqiA1 VAL 45 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1zqiA1 ILE 46 H 0.01 0.99 0.03 -0.55 8.25 8.73 1zqiA1 ILE 46 HA 0.03 0.01 0.46 -0.75 4.18 3.93 1zqiA1 ILE 46 HB 0.03 -0.03 0.13 -0.04 1.89 1.97 1zqiA1 ILE 46 HG12 0.00 -0.11 -0.16 -0.04 1.49 1.19 1zqiA1 ILE 46 HG13 0.02 0.16 -0.12 -0.04 1.21 1.23 1zqiA1 ILE 46 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1zqiA1 ILE 46 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.78 1zqiA1 ALA 47 H 0.03 0.36 -0.48 -0.55 8.40 7.77 1zqiA1 ALA 47 HA 0.04 -0.06 0.36 -0.75 4.34 3.93 1zqiA1 ALA 47 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 1zqiA1 LYS 48 H 0.05 0.26 -0.25 -0.55 8.42 7.93 1zqiA1 LYS 48 HA 0.02 0.08 0.65 -0.75 4.32 4.31 1zqiA1 LYS 48 HB2 0.05 0.10 0.18 -0.04 1.87 2.15 1zqiA1 LYS 48 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.71 1zqiA1 LYS 48 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 1zqiA1 LYS 48 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 1zqiA1 LYS 48 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1zqiA1 LYS 48 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1zqiA1 LYS 48 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1zqiA1 LYS 48 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1zqiA1 TYR 49 H 0.17 0.26 -0.07 -0.55 8.29 8.09 1zqiA1 TYR 49 HA -0.03 -0.00 0.43 -0.75 4.56 4.21 1zqiA1 TYR 49 HB2 0.01 0.03 0.17 -0.04 3.06 3.22 1zqiA1 TYR 49 HB3 0.01 0.17 0.21 -0.04 2.98 3.33 1zqiA1 TYR 49 HD2 0.05 0.05 0.00 -0.04 7.15 7.21 1zqiA1 TYR 49 HE2 0.14 -0.04 -0.19 -0.04 6.85 6.72 1zqiA1 PRO 50 HA -0.27 0.12 0.41 -0.51 4.44 4.19 1zqiA1 PRO 50 HB2 -0.96 -0.04 0.07 -0.04 2.28 1.31 1zqiA1 PRO 50 HB3 -0.34 0.04 0.17 -0.04 2.02 1.85 1zqiA1 PRO 50 HG2 -0.83 -0.02 -0.02 -0.04 2.03 1.12 1zqiA1 PRO 50 HG3 -0.26 0.02 0.07 -0.04 2.03 1.82 1zqiA1 PRO 50 HD2 -0.24 0.04 0.21 -0.04 3.68 3.65 1zqiA1 PRO 50 HD3 -0.08 0.22 0.16 -0.04 3.65 3.92 1zqiA1 HIS 51 H -0.83 0.24 -0.39 -0.55 8.41 6.88 1zqiA1 HIS 51 HA -0.17 0.26 1.01 -0.75 4.63 4.98 1zqiA1 HIS 51 HB2 -0.58 -0.03 -0.20 -0.04 3.26 2.41 1zqiA1 HIS 51 HB3 -0.12 -0.02 -0.00 -0.04 3.20 3.01 1zqiA1 HIS 51 HD2 -0.11 0.02 0.03 -0.04 6.97 6.87 1zqiA1 HIS 51 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 1zqiA1 LYS 52 H 0.08 0.13 0.08 -0.55 8.42 8.16 1zqiA1 LYS 52 HA 0.10 0.16 0.56 -0.75 4.32 4.38 1zqiA1 LYS 52 HB2 0.06 -0.05 0.14 -0.04 1.87 1.98 1zqiA1 LYS 52 HB3 0.07 0.02 -0.05 -0.04 1.79 1.79 1zqiA1 LYS 52 HG2 0.07 0.20 0.11 -0.04 1.46 1.81 1zqiA1 LYS 52 HG3 0.05 -0.08 0.05 -0.04 1.46 1.44 1zqiA1 LYS 52 HD2 0.04 -0.05 0.03 -0.04 1.69 1.66 1zqiA1 LYS 52 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 1zqiA1 LYS 52 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 1zqiA1 LYS 52 HE3 0.06 0.08 0.10 -0.04 2.99 3.19 1zqiA1 ILE 53 H 0.19 0.22 0.15 -0.55 8.25 8.26 1zqiA1 ILE 53 HA 0.21 -0.02 0.41 -0.75 4.18 4.02 1zqiA1 ILE 53 HB 0.12 0.00 0.13 -0.04 1.89 2.10 1zqiA1 ILE 53 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 1zqiA1 ILE 53 HG13 0.43 0.14 0.01 -0.04 1.21 1.75 1zqiA1 ILE 53 HG23 0.04 -0.06 -0.07 -0.04 0.93 0.80 1zqiA1 ILE 53 HD13 0.04 0.00 0.05 -0.04 0.88 0.93 1zqiA1 LYS 54 H 0.09 0.08 0.22 -0.55 8.42 8.26 1zqiA1 LYS 54 HA 0.06 0.29 0.94 -0.75 4.32 4.85 1zqiA1 LYS 54 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1zqiA1 LYS 54 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 1zqiA1 LYS 54 HG2 0.03 -0.02 0.01 -0.04 1.46 1.45 1zqiA1 LYS 54 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1zqiA1 LYS 54 HD2 0.06 0.18 -0.19 -0.04 1.69 1.70 1zqiA1 LYS 54 HD3 0.06 0.12 -0.26 -0.04 1.68 1.55 1zqiA1 LYS 54 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1zqiA1 LYS 54 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1zqiA1 SER 55 H 0.05 0.13 0.00 -0.55 8.46 8.10 1zqiA1 SER 55 HA 0.04 0.18 0.34 -0.75 4.49 4.30 1zqiA1 SER 55 HB2 0.02 -0.10 0.13 -0.04 3.95 3.97 1zqiA1 SER 55 HB3 0.03 0.38 -0.04 -0.04 3.93 4.25 1zqiA1 GLY 56 H 0.03 0.24 0.13 -0.55 8.43 8.28 1zqiA1 GLY 56 HA2 0.02 0.08 0.47 -0.51 4.01 4.07 1zqiA1 GLY 56 HA3 0.02 0.18 0.40 -0.51 4.01 4.09 1zqiA1 ALA 57 H 0.01 0.11 -0.10 -0.55 8.40 7.88 1zqiA1 ALA 57 HA -0.00 0.10 0.26 -0.75 4.34 3.94 1zqiA1 ALA 57 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 1zqiA1 GLU 58 H 0.00 0.02 -0.39 -0.55 8.60 7.69 1zqiA1 GLU 58 HA -0.02 0.10 0.44 -0.75 4.29 4.06 1zqiA1 GLU 58 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1zqiA1 GLU 58 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 1zqiA1 GLU 58 HG2 -0.03 0.08 -0.25 -0.04 2.34 2.10 1zqiA1 GLU 58 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 1zqiA1 ALA 59 H -0.03 0.44 -0.10 -0.55 8.40 8.16 1zqiA1 ALA 59 HA -0.16 0.03 0.39 -0.75 4.34 3.84 1zqiA1 ALA 59 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1zqiA1 LYS 60 H -0.03 1.13 0.04 -0.55 8.42 9.01 1zqiA1 LYS 60 HA -0.03 -0.03 0.31 -0.75 4.32 3.81 1zqiA1 LYS 60 HB2 -0.01 -0.16 -0.10 -0.04 1.87 1.55 1zqiA1 LYS 60 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.76 1zqiA1 LYS 60 HG2 -0.02 0.07 -0.10 -0.04 1.46 1.37 1zqiA1 LYS 60 HG3 -0.02 0.18 -0.05 -0.04 1.46 1.54 1zqiA1 LYS 60 HD2 -0.01 -0.11 -0.17 -0.04 1.69 1.36 1zqiA1 LYS 60 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1zqiA1 LYS 60 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 1zqiA1 LYS 60 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.91 1zqiA1 LYS 61 H -0.06 0.35 -0.51 -0.55 8.42 7.65 1zqiA1 LYS 61 HA -0.03 -0.02 0.42 -0.75 4.32 3.94 1zqiA1 LYS 61 HB2 -0.06 0.04 -0.04 -0.04 1.87 1.77 1zqiA1 LYS 61 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.78 1zqiA1 LYS 61 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.35 1zqiA1 LYS 61 HG3 -0.04 0.20 0.14 -0.04 1.46 1.73 1zqiA1 LYS 61 HD2 -0.03 0.11 0.09 -0.04 1.69 1.82 1zqiA1 LYS 61 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1zqiA1 LYS 61 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 1zqiA1 LYS 61 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1zqiA1 LEU 62 H -0.08 0.38 -0.47 -0.55 8.37 7.66 1zqiA1 LEU 62 HA -0.06 0.13 0.64 -0.75 4.35 4.31 1zqiA1 LEU 62 HB2 -0.11 0.45 0.17 -0.04 1.64 2.11 1zqiA1 LEU 62 HB3 -0.06 -0.09 -0.07 -0.04 1.64 1.38 1zqiA1 LEU 62 HG -0.08 -0.01 -0.01 -0.04 1.64 1.51 1zqiA1 LEU 62 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1zqiA1 LEU 62 HD23 -0.34 -0.02 0.04 -0.04 0.89 0.53 1zqiA1 PRO 63 HA -0.02 0.10 0.71 -0.51 4.44 4.72 1zqiA1 PRO 63 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 1zqiA1 PRO 63 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1zqiA1 PRO 63 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 1zqiA1 PRO 63 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 1zqiA1 PRO 63 HD2 -0.03 0.12 0.25 -0.04 3.68 3.98 1zqiA1 PRO 63 HD3 -0.02 0.43 -0.01 -0.04 3.65 4.01 1zqiA1 GLY 64 H -0.03 0.25 0.09 -0.55 8.43 8.20 1zqiA1 GLY 64 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.74 1zqiA1 GLY 64 HA3 -0.03 0.22 0.76 -0.51 4.01 4.44 1zqiA1 VAL 65 H -0.03 0.30 -0.55 -0.55 8.24 7.40 1zqiA1 VAL 65 HA -0.03 -0.08 0.81 -0.75 4.13 4.08 1zqiA1 VAL 65 HB -0.04 0.21 -0.05 -0.04 2.12 2.20 1zqiA1 VAL 65 HG13 -0.03 -0.05 -0.33 -0.04 0.97 0.53 1zqiA1 VAL 65 HG23 -0.03 0.02 -0.35 -0.04 0.95 0.54 1zqiA1 GLY 66 H -0.03 0.16 0.19 -0.55 8.43 8.21 1zqiA1 GLY 66 HA2 -0.02 0.29 0.61 -0.51 4.01 4.37 1zqiA1 GLY 66 HA3 -0.03 -0.05 0.37 -0.51 4.01 3.79 1zqiA1 THR 67 H -0.02 0.21 0.19 -0.55 8.28 8.12 1zqiA1 THR 67 HA -0.00 0.14 0.57 -0.75 4.39 4.35 1zqiA1 THR 67 HB -0.00 0.08 0.09 -0.04 4.32 4.45 1zqiA1 THR 67 HG23 -0.01 0.02 0.12 -0.04 1.22 1.31 1zqiA1 LYS 68 H -0.01 0.07 -0.05 -0.55 8.42 7.88 1zqiA1 LYS 68 HA 0.02 0.17 0.44 -0.75 4.32 4.19 1zqiA1 LYS 68 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.91 1zqiA1 LYS 68 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 1zqiA1 LYS 68 HG2 0.02 0.04 0.03 -0.04 1.46 1.52 1zqiA1 LYS 68 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 1zqiA1 LYS 68 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1zqiA1 LYS 68 HD3 0.01 0.05 0.00 -0.04 1.68 1.70 1zqiA1 LYS 68 HE2 -0.01 0.06 0.01 -0.04 2.99 3.02 1zqiA1 LYS 68 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1zqiA1 ILE 69 H -0.00 0.04 -0.25 -0.55 8.25 7.49 1zqiA1 ILE 69 HA 0.11 0.11 0.46 -0.75 4.18 4.11 1zqiA1 ILE 69 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1zqiA1 ILE 69 HG12 0.21 0.05 -0.00 -0.04 1.49 1.70 1zqiA1 ILE 69 HG13 -0.05 -0.12 -0.01 -0.04 1.21 0.99 1zqiA1 ILE 69 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 1zqiA1 ILE 69 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.76 1zqiA1 ALA 70 H 0.01 0.64 -0.08 -0.55 8.40 8.43 1zqiA1 ALA 70 HA 0.02 0.00 0.35 -0.75 4.34 3.96 1zqiA1 ALA 70 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 1zqiA1 GLU 71 H 0.03 0.39 -0.60 -0.55 8.60 7.86 1zqiA1 GLU 71 HA 0.03 -0.03 0.43 -0.75 4.29 3.97 1zqiA1 GLU 71 HB2 0.02 0.01 0.10 -0.04 2.09 2.19 1zqiA1 GLU 71 HB3 0.03 0.21 0.11 -0.04 1.99 2.30 1zqiA1 GLU 71 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.16 1zqiA1 GLU 71 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 1zqiA1 LYS 72 H 0.05 0.33 -0.20 -0.55 8.42 8.05 1zqiA1 LYS 72 HA 0.06 -0.01 0.52 -0.75 4.32 4.13 1zqiA1 LYS 72 HB2 0.06 0.02 0.11 -0.04 1.87 2.02 1zqiA1 LYS 72 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 1zqiA1 LYS 72 HG2 0.06 -0.07 0.00 -0.04 1.46 1.41 1zqiA1 LYS 72 HG3 0.08 0.35 0.18 -0.04 1.46 2.03 1zqiA1 LYS 72 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 1zqiA1 LYS 72 HD3 0.06 -0.08 -0.00 -0.04 1.68 1.62 1zqiA1 LYS 72 HE2 0.17 0.05 -0.18 -0.04 2.99 2.99 1zqiA1 LYS 72 HE3 0.30 -0.03 -0.06 -0.04 2.99 3.16 1zqiA1 ILE 73 H 0.05 0.47 -0.11 -0.55 8.25 8.10 1zqiA1 ILE 73 HA 0.09 0.05 0.32 -0.75 4.18 3.88 1zqiA1 ILE 73 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 1zqiA1 ILE 73 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1zqiA1 ILE 73 HG13 0.03 0.07 -0.09 -0.04 1.21 1.18 1zqiA1 ILE 73 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.78 1zqiA1 ILE 73 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1zqiA1 ASP 74 H 0.05 0.45 -0.10 -0.55 8.40 8.26 1zqiA1 ASP 74 HA 0.06 0.02 0.45 -0.75 4.63 4.41 1zqiA1 ASP 74 HB2 0.03 0.09 0.21 -0.04 2.71 3.01 1zqiA1 ASP 74 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1zqiA1 GLU 75 H 0.06 0.42 -0.00 -0.55 8.60 8.53 1zqiA1 GLU 75 HA 0.03 -0.04 0.38 -0.75 4.29 3.91 1zqiA1 GLU 75 HB2 0.04 -0.04 0.17 -0.04 2.09 2.22 1zqiA1 GLU 75 HB3 0.07 0.07 0.19 -0.04 1.99 2.28 1zqiA1 GLU 75 HG2 0.06 0.29 -0.05 -0.04 2.34 2.60 1zqiA1 GLU 75 HG3 0.03 -0.03 0.12 -0.04 2.34 2.42 1zqiA1 PHE 76 H 0.20 0.36 -0.39 -0.55 8.34 7.97 1zqiA1 PHE 76 HA 0.00 0.46 0.87 -0.75 4.62 5.20 1zqiA1 PHE 76 HB2 0.00 -0.13 -0.01 -0.04 3.15 2.97 1zqiA1 PHE 76 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 1zqiA1 PHE 76 HD2 0.00 -0.01 -0.28 -0.04 7.28 6.96 1zqiA1 PHE 76 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.20 1zqiA1 PHE 76 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.18 1zqiA1 LEU 77 H 0.13 0.47 0.03 -0.55 8.37 8.46 1zqiA1 LEU 77 HA -0.07 0.04 0.57 -0.75 4.35 4.14 1zqiA1 LEU 77 HB2 0.07 -0.07 0.12 -0.04 1.64 1.72 1zqiA1 LEU 77 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1zqiA1 LEU 77 HG 0.10 0.02 -0.02 -0.04 1.64 1.70 1zqiA1 LEU 77 HD13 0.37 0.07 -0.20 -0.04 0.93 1.13 1zqiA1 LEU 77 HD23 0.10 -0.03 -0.29 -0.04 0.89 0.63 1zqiA1 ALA 78 H 0.01 0.97 0.16 -0.55 8.40 8.99 1zqiA1 ALA 78 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 1zqiA1 ALA 78 HB3 -0.00 -0.06 0.06 -0.04 1.41 1.36 1zqiA1 THR 79 H -0.05 0.53 -0.03 -0.55 8.28 8.18 1zqiA1 THR 79 HA -0.07 0.06 0.74 -0.75 4.39 4.37 1zqiA1 THR 79 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1zqiA1 THR 79 HG23 -0.01 0.09 0.05 -0.04 1.22 1.30 1zqiA1 GLY 80 H -0.11 0.09 0.08 -0.55 8.43 7.94 1zqiA1 GLY 80 HA2 -0.46 0.25 0.38 -0.51 4.01 3.67 1zqiA1 GLY 80 HA3 -0.18 -0.06 0.41 -0.51 4.01 3.67 1zqiA1 LYS 81 H -0.09 0.39 -0.88 -0.55 8.42 7.29 1zqiA1 LYS 81 HA 0.09 0.19 0.78 -0.75 4.32 4.62 1zqiA1 LYS 81 HB2 -0.01 -0.05 -0.25 -0.04 1.87 1.52 1zqiA1 LYS 81 HB3 0.02 -0.15 -0.03 -0.04 1.79 1.60 1zqiA1 LYS 81 HG2 0.03 0.27 0.07 -0.04 1.46 1.78 1zqiA1 LYS 81 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1zqiA1 LYS 81 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 1zqiA1 LYS 81 HD3 0.04 0.02 0.06 -0.04 1.68 1.76 1zqiA1 LYS 81 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1zqiA1 LYS 81 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1zqiA1 LEU 82 H 0.06 0.25 0.08 -0.55 8.37 8.22 1zqiA1 LEU 82 HA 0.06 0.12 0.55 -0.75 4.35 4.33 1zqiA1 LEU 82 HB2 0.16 0.23 -0.37 -0.04 1.64 1.63 1zqiA1 LEU 82 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 1zqiA1 LEU 82 HG 0.01 -0.23 -0.05 -0.04 1.64 1.33 1zqiA1 LEU 82 HD13 0.08 0.04 0.04 -0.04 0.93 1.04 1zqiA1 LEU 82 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.76 1zqiA1 ARG 83 H 0.02 0.23 0.11 -0.55 8.46 8.26 1zqiA1 ARG 83 HA -0.00 0.16 0.43 -0.75 4.34 4.18 1zqiA1 ARG 83 HB2 0.00 0.09 0.09 -0.04 1.90 2.04 1zqiA1 ARG 83 HB3 0.00 0.01 0.15 -0.04 1.80 1.93 1zqiA1 ARG 83 HG2 -0.01 -0.01 -0.36 -0.04 1.67 1.24 1zqiA1 ARG 83 HG3 -0.01 -0.04 -0.09 -0.04 1.67 1.50 1zqiA1 ARG 83 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.20 1zqiA1 ARG 83 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1zqiA1 LYS 84 H -0.01 0.14 -0.02 -0.55 8.42 7.98 1zqiA1 LYS 84 HA -0.06 0.06 0.31 -0.75 4.32 3.87 1zqiA1 LYS 84 HB2 -0.02 0.00 0.11 -0.04 1.87 1.92 1zqiA1 LYS 84 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.73 1zqiA1 LYS 84 HG2 -0.13 0.03 -0.03 -0.04 1.46 1.29 1zqiA1 LYS 84 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1zqiA1 LYS 84 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1zqiA1 LYS 84 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1zqiA1 LYS 84 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 1zqiA1 LYS 84 HE3 0.08 0.01 -0.01 -0.04 2.99 3.02 1zqiA1 LEU 85 H -0.04 0.00 -0.50 -0.55 8.37 7.28 1zqiA1 LEU 85 HA -0.12 0.07 0.36 -0.75 4.35 3.91 1zqiA1 LEU 85 HB2 -0.02 -0.11 0.03 -0.04 1.64 1.50 1zqiA1 LEU 85 HB3 -0.01 0.09 0.01 -0.04 1.64 1.69 1zqiA1 LEU 85 HG -0.04 0.05 -0.01 -0.04 1.64 1.60 1zqiA1 LEU 85 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.66 1zqiA1 LEU 85 HD23 -0.07 0.02 0.00 -0.04 0.89 0.81 1zqiA1 GLU 86 H -0.02 0.59 0.00 -0.55 8.60 8.63 1zqiA1 GLU 86 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1zqiA1 GLU 86 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1zqiA1 GLU 86 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 1zqiA1 GLU 86 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1zqiA1 GLU 86 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.12 1zqiA1 LYS 87 H -0.04 0.80 -0.03 -0.55 8.42 8.59 1zqiA1 LYS 87 HA -0.03 0.03 0.46 -0.75 4.32 4.03 1zqiA1 LYS 87 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.80 1zqiA1 LYS 87 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.68 1zqiA1 LYS 87 HG2 -0.05 0.04 -0.20 -0.04 1.46 1.21 1zqiA1 LYS 87 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1zqiA1 LYS 87 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1zqiA1 LYS 87 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 1zqiA1 LYS 87 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.92 1zqiA1 LYS 87 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1zqiA1 ILE 88 H -0.15 0.64 -0.01 -0.55 8.25 8.17 1zqiA1 ILE 88 HA -0.15 -0.09 0.36 -0.75 4.18 3.56 1zqiA1 ILE 88 HB -0.26 0.18 0.20 -0.04 1.89 1.97 1zqiA1 ILE 88 HG12 -1.17 -0.08 0.03 -0.04 1.49 0.24 1zqiA1 ILE 88 HG13 -0.52 0.01 0.09 -0.04 1.21 0.74 1zqiA1 ILE 88 HG23 -0.16 -0.00 -0.24 -0.04 0.93 0.48 1zqiA1 ILE 88 HD13 -1.14 -0.02 -0.06 -0.04 0.88 -0.38 1zqiA1 ARG 89 H -0.07 0.58 -0.14 -0.55 8.46 8.28 1zqiA1 ARG 89 HA -0.00 0.00 0.34 -0.75 4.34 3.92 1zqiA1 ARG 89 HB2 -0.02 0.06 0.08 -0.04 1.90 1.97 1zqiA1 ARG 89 HB3 -0.01 0.06 0.06 -0.04 1.80 1.87 1zqiA1 ARG 89 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1zqiA1 ARG 89 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1zqiA1 ARG 89 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1zqiA1 ARG 89 HD3 0.00 0.08 -0.33 -0.04 3.22 2.94 1zqiA1 GLN 90 H -0.02 0.33 -0.41 -0.55 8.47 7.83 1zqiA1 GLN 90 HA 0.00 0.03 0.50 -0.75 4.36 4.14 1zqiA1 GLN 90 HB2 -0.01 0.11 0.23 -0.04 2.15 2.44 1zqiA1 GLN 90 HB3 -0.00 -0.12 0.01 -0.04 2.02 1.87 1zqiA1 GLN 90 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.32 1zqiA1 GLN 90 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.38 1zqiA1 GLN 90 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.82 1zqiA1 GLN 90 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1zqiA1 ASP 91 H -0.01 0.59 0.11 -0.55 8.40 8.54 1zqiA1 ASP 91 HA 0.02 -0.10 0.37 -0.75 4.63 4.16 1zqiA1 ASP 91 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1zqiA1 ASP 91 HB3 0.04 0.11 0.20 -0.04 2.70 3.01 1zqiA1 ASP 92 H 0.02 0.13 0.19 -0.55 8.40 8.19 1zqiA1 ASP 92 HA 0.02 0.16 0.45 -0.75 4.63 4.51 1zqiA1 ASP 92 HB2 -0.00 0.08 0.15 -0.04 2.71 2.89 1zqiA1 ASP 92 HB3 0.01 -0.01 0.19 -0.04 2.70 2.84 1zqiA1 THR 93 H 0.04 0.04 -0.25 -0.55 8.28 7.56 1zqiA1 THR 93 HA 0.04 0.17 0.49 -0.75 4.39 4.34 1zqiA1 THR 93 HB 0.06 -0.08 0.10 -0.04 4.32 4.36 1zqiA1 THR 93 HG23 0.06 0.03 -0.34 -0.04 1.22 0.93 1zqiA1 SER 94 H 0.09 0.06 -0.04 -0.55 8.46 8.02 1zqiA1 SER 94 HA 0.12 0.03 0.42 -0.75 4.49 4.31 1zqiA1 SER 94 HB2 0.32 -0.06 0.12 -0.04 3.95 4.29 1zqiA1 SER 94 HB3 0.13 0.03 0.18 -0.04 3.93 4.23 1zqiA1 SER 95 H 0.07 0.67 -0.30 -0.55 8.46 8.35 1zqiA1 SER 95 HA 0.09 0.03 0.32 -0.75 4.49 4.18 1zqiA1 SER 95 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 1zqiA1 SER 95 HB3 0.04 -0.07 -0.13 -0.04 3.93 3.73 1zqiA1 SER 96 H 0.06 0.37 -0.36 -0.55 8.46 7.98 1zqiA1 SER 96 HA 0.09 0.02 0.54 -0.75 4.49 4.39 1zqiA1 SER 96 HB2 0.05 0.06 0.21 -0.04 3.95 4.23 1zqiA1 SER 96 HB3 0.06 -0.06 0.15 -0.04 3.93 4.04 1zqiA1 ILE 97 H 0.09 0.43 -0.31 -0.55 8.25 7.90 1zqiA1 ILE 97 HA 0.09 0.05 0.46 -0.75 4.18 4.02 1zqiA1 ILE 97 HB 0.06 0.09 0.13 -0.04 1.89 2.13 1zqiA1 ILE 97 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.34 1zqiA1 ILE 97 HG13 0.06 0.14 -0.06 -0.04 1.21 1.31 1zqiA1 ILE 97 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 1zqiA1 ILE 97 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1zqiA1 ASN 98 H 0.10 0.52 -0.10 -0.55 8.53 8.50 1zqiA1 ASN 98 HA 0.07 -0.01 0.30 -0.75 4.76 4.37 1zqiA1 ASN 98 HB2 0.11 0.08 0.11 -0.04 2.88 3.15 1zqiA1 ASN 98 HB3 0.09 -0.03 0.02 -0.04 2.79 2.83 1zqiA1 ASN 98 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 1zqiA1 ASN 98 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 1zqiA1 PHE 99 H 0.25 0.37 -0.50 -0.55 8.34 7.91 1zqiA1 PHE 99 HA 0.08 0.06 0.52 -0.75 4.62 4.52 1zqiA1 PHE 99 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 1zqiA1 PHE 99 HB3 0.02 0.09 0.17 -0.04 3.06 3.30 1zqiA1 PHE 99 HD2 0.01 0.04 -0.13 -0.04 7.28 7.17 1zqiA1 PHE 99 HE2 -0.08 -0.05 -0.08 -0.04 7.38 7.12 1zqiA1 PHE 99 HZ -0.33 -0.05 -0.03 -0.04 7.32 6.87 1zqiA1 LEU 100 H 0.28 0.56 0.06 -0.55 8.37 8.71 1zqiA1 LEU 100 HA 0.06 -0.05 0.32 -0.75 4.35 3.92 1zqiA1 LEU 100 HB2 0.15 0.22 0.18 -0.04 1.64 2.15 1zqiA1 LEU 100 HB3 0.13 -0.07 -0.08 -0.04 1.64 1.57 1zqiA1 LEU 100 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 1zqiA1 LEU 100 HD13 0.24 -0.03 -0.20 -0.04 0.93 0.90 1zqiA1 LEU 100 HD23 0.12 0.08 0.02 -0.04 0.89 1.06 1zqiA1 THR 101 H 0.04 0.45 -0.56 -0.55 8.28 7.67 1zqiA1 THR 101 HA 0.02 0.01 0.18 -0.75 4.39 3.85 1zqiA1 THR 101 HB 0.03 0.23 -0.07 -0.04 4.32 4.47 1zqiA1 THR 101 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1zqiA1 ARG 102 H -0.11 0.65 -0.32 -0.55 8.46 8.12 1zqiA1 ARG 102 HA -0.07 0.00 0.43 -0.75 4.34 3.95 1zqiA1 ARG 102 HB2 -0.14 0.06 0.06 -0.04 1.90 1.85 1zqiA1 ARG 102 HB3 -0.20 -0.06 0.07 -0.04 1.80 1.57 1zqiA1 ARG 102 HG2 -0.07 -0.06 0.03 -0.04 1.67 1.53 1zqiA1 ARG 102 HG3 -0.09 0.13 0.10 -0.04 1.67 1.77 1zqiA1 ARG 102 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1zqiA1 ARG 102 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.13 1zqiA1 VAL 103 H 0.04 0.51 -0.36 -0.55 8.24 7.89 1zqiA1 VAL 103 HA 0.22 0.06 0.46 -0.75 4.13 4.12 1zqiA1 VAL 103 HB 0.06 0.13 0.03 -0.04 2.12 2.30 1zqiA1 VAL 103 HG13 0.09 -0.03 -0.35 -0.04 0.97 0.64 1zqiA1 VAL 103 HG23 0.14 -0.02 -0.05 -0.04 0.95 0.98 1zqiA1 SER 104 H 0.13 0.14 0.10 -0.55 8.46 8.27 1zqiA1 SER 104 HA 0.04 0.18 0.68 -0.75 4.49 4.64 1zqiA1 SER 104 HB2 0.21 0.12 0.08 -0.04 3.95 4.31 1zqiA1 SER 104 HB3 0.31 -0.10 0.16 -0.04 3.93 4.26 1zqiA1 GLY 105 H -0.10 0.28 0.18 -0.55 8.43 8.25 1zqiA1 GLY 105 HA2 -0.58 -0.04 0.24 -0.51 4.01 3.13 1zqiA1 GLY 105 HA3 -0.51 0.11 0.78 -0.51 4.01 3.88 1zqiA1 ILE 106 H -0.04 0.54 -0.03 -0.55 8.25 8.17 1zqiA1 ILE 106 HA 0.04 -0.06 0.67 -0.75 4.18 4.08 1zqiA1 ILE 106 HB 0.04 0.24 0.03 -0.04 1.89 2.16 1zqiA1 ILE 106 HG12 0.27 -0.05 -0.13 -0.04 1.49 1.53 1zqiA1 ILE 106 HG13 0.08 -0.06 -0.41 -0.04 1.21 0.78 1zqiA1 ILE 106 HG23 0.11 -0.04 -0.40 -0.04 0.93 0.57 1zqiA1 ILE 106 HD13 0.04 0.00 -0.12 -0.04 0.88 0.76 1zqiA1 GLY 107 H -0.01 0.03 0.15 -0.55 8.43 8.05 1zqiA1 GLY 107 HA2 -0.02 0.33 0.80 -0.51 4.01 4.61 1zqiA1 GLY 107 HA3 -0.03 -0.00 0.30 -0.51 4.01 3.77 1zqiA1 PRO 108 HA -0.02 0.09 0.39 -0.51 4.44 4.40 1zqiA1 PRO 108 HB2 -0.07 0.07 0.09 -0.04 2.28 2.33 1zqiA1 PRO 108 HB3 -0.06 0.13 0.14 -0.04 2.02 2.19 1zqiA1 PRO 108 HG2 -0.07 0.03 0.09 -0.04 2.03 2.03 1zqiA1 PRO 108 HG3 -0.07 0.08 0.06 -0.04 2.03 2.06 1zqiA1 PRO 108 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 1zqiA1 PRO 108 HD3 -0.03 0.23 0.17 -0.04 3.65 3.97 1zqiA1 SER 109 H -0.05 0.12 -0.12 -0.55 8.46 7.87 1zqiA1 SER 109 HA -0.06 0.12 0.39 -0.75 4.49 4.19 1zqiA1 SER 109 HB2 -0.06 0.05 0.10 -0.04 3.95 4.00 1zqiA1 SER 109 HB3 -0.06 -0.04 0.08 -0.04 3.93 3.88 1zqiA1 ALA 110 H -0.06 0.09 -0.17 -0.55 8.40 7.72 1zqiA1 ALA 110 HA -0.25 0.08 0.58 -0.75 4.34 4.00 1zqiA1 ALA 110 HB3 -0.11 0.00 0.12 -0.04 1.41 1.39 1zqiA1 ALA 111 H 0.02 0.45 -0.16 -0.55 8.40 8.16 1zqiA1 ALA 111 HA 0.20 0.03 0.28 -0.75 4.34 4.09 1zqiA1 ALA 111 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1zqiA1 ARG 112 H -0.01 0.71 -0.03 -0.55 8.46 8.58 1zqiA1 ARG 112 HA 0.02 0.01 0.36 -0.75 4.34 3.97 1zqiA1 ARG 112 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 1zqiA1 ARG 112 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1zqiA1 ARG 112 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1zqiA1 ARG 112 HG3 -0.03 0.34 0.09 -0.04 1.67 2.03 1zqiA1 ARG 112 HD2 -0.04 -0.13 -0.03 -0.04 3.22 2.98 1zqiA1 ARG 112 HD3 -0.05 0.16 -0.04 -0.04 3.22 3.25 1zqiA1 LYS 113 H -0.08 0.47 -0.13 -0.55 8.42 8.12 1zqiA1 LYS 113 HA -0.06 -0.01 0.42 -0.75 4.32 3.91 1zqiA1 LYS 113 HB2 -0.12 -0.05 0.13 -0.04 1.87 1.79 1zqiA1 LYS 113 HB3 -0.22 0.13 0.25 -0.04 1.79 1.90 1zqiA1 LYS 113 HG2 -0.31 0.05 -0.33 -0.04 1.46 0.83 1zqiA1 LYS 113 HG3 -0.15 -0.05 -0.00 -0.04 1.46 1.21 1zqiA1 LYS 113 HD2 -0.22 -0.05 0.01 -0.04 1.69 1.39 1zqiA1 LYS 113 HD3 -0.43 -0.02 0.06 -0.04 1.68 1.25 1zqiA1 LYS 113 HE2 -0.71 0.02 -0.04 -0.04 2.99 2.22 1zqiA1 LYS 113 HE3 -0.24 -0.02 0.00 -0.04 2.99 2.69 1zqiA1 PHE 114 H -0.04 0.77 -0.15 -0.55 8.34 8.37 1zqiA1 PHE 114 HA 0.00 -0.03 0.39 -0.75 4.62 4.22 1zqiA1 PHE 114 HB2 0.01 0.16 0.17 -0.04 3.15 3.45 1zqiA1 PHE 114 HB3 0.01 0.02 0.01 -0.04 3.06 3.07 1zqiA1 PHE 114 HD2 0.00 -0.04 -0.10 -0.04 7.28 7.09 1zqiA1 PHE 114 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1zqiA1 PHE 114 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 1zqiA1 VAL 115 H 0.13 0.57 -0.18 -0.55 8.24 8.20 1zqiA1 VAL 115 HA 0.08 0.01 0.26 -0.75 4.13 3.72 1zqiA1 VAL 115 HB 0.05 0.16 0.11 -0.04 2.12 2.40 1zqiA1 VAL 115 HG13 0.04 -0.04 -0.17 -0.04 0.97 0.75 1zqiA1 VAL 115 HG23 0.08 0.17 -0.03 -0.04 0.95 1.13 1zqiA1 ASP 116 H 0.04 0.63 -0.15 -0.55 8.40 8.37 1zqiA1 ASP 116 HA 0.02 0.00 0.35 -0.75 4.63 4.24 1zqiA1 ASP 116 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 1zqiA1 ASP 116 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 1zqiA1 GLU 117 H 0.06 0.45 -0.26 -0.55 8.60 8.30 1zqiA1 GLU 117 HA 0.03 0.02 0.42 -0.75 4.29 4.01 1zqiA1 GLU 117 HB2 0.13 0.09 0.09 -0.04 2.09 2.36 1zqiA1 GLU 117 HB3 0.07 -0.06 0.08 -0.04 1.99 2.03 1zqiA1 GLU 117 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1zqiA1 GLU 117 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.31 1zqiA1 GLY 118 H 0.05 0.43 -0.72 -0.55 8.43 7.64 1zqiA1 GLY 118 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1zqiA1 GLY 118 HA3 0.02 0.08 0.70 -0.51 4.01 4.30 1zqiA1 ILE 119 H 0.07 0.64 -0.04 -0.55 8.25 8.36 1zqiA1 ILE 119 HA -0.02 -0.00 0.52 -0.75 4.18 3.91 1zqiA1 ILE 119 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1zqiA1 ILE 119 HG12 0.07 -0.02 -0.12 -0.04 1.49 1.39 1zqiA1 ILE 119 HG13 0.22 -0.02 0.06 -0.04 1.21 1.43 1zqiA1 ILE 119 HG23 -0.18 -0.01 -0.21 -0.04 0.93 0.49 1zqiA1 ILE 119 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1zqiA1 LYS 120 H -0.02 0.24 0.06 -0.55 8.42 8.14 1zqiA1 LYS 120 HA 0.03 0.32 1.01 -0.75 4.32 4.93 1zqiA1 LYS 120 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 1zqiA1 LYS 120 HB3 -0.01 0.00 0.15 -0.04 1.79 1.89 1zqiA1 LYS 120 HG2 0.03 0.03 -0.19 -0.04 1.46 1.28 1zqiA1 LYS 120 HG3 0.01 -0.08 -0.62 -0.04 1.46 0.73 1zqiA1 LYS 120 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1zqiA1 LYS 120 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1zqiA1 LYS 120 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 1zqiA1 LYS 120 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1zqiA1 THR 121 H -0.06 0.05 -0.02 -0.55 8.28 7.70 1zqiA1 THR 121 HA -0.18 0.36 0.93 -0.75 4.39 4.76 1zqiA1 THR 121 HB -0.22 0.09 0.14 -0.04 4.32 4.29 1zqiA1 THR 121 HG23 -0.11 0.06 -0.22 -0.04 1.22 0.91 1zqiA1 LEU 122 H -0.15 0.25 0.15 -0.55 8.37 8.07 1zqiA1 LEU 122 HA -0.09 0.17 0.41 -0.75 4.35 4.09 1zqiA1 LEU 122 HB2 -0.09 0.04 0.14 -0.04 1.64 1.70 1zqiA1 LEU 122 HB3 -0.12 -0.00 0.04 -0.04 1.64 1.51 1zqiA1 LEU 122 HG -0.24 0.03 0.07 -0.04 1.64 1.46 1zqiA1 LEU 122 HD13 -0.76 0.02 -0.01 -0.04 0.93 0.14 1zqiA1 LEU 122 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.64 1zqiA1 GLU 123 H -0.10 0.07 -0.12 -0.55 8.60 7.90 1zqiA1 GLU 123 HA -0.08 0.17 0.43 -0.75 4.29 4.05 1zqiA1 GLU 123 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 1zqiA1 GLU 123 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1zqiA1 GLU 123 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.24 1zqiA1 GLU 123 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.23 1zqiA1 ASP 124 H -0.08 -0.06 -0.51 -0.55 8.40 7.20 1zqiA1 ASP 124 HA -0.06 0.08 0.39 -0.75 4.63 4.29 1zqiA1 ASP 124 HB2 -0.08 0.09 0.07 -0.04 2.71 2.75 1zqiA1 ASP 124 HB3 -0.06 0.10 0.02 -0.04 2.70 2.72 1zqiA1 LEU 125 H -0.11 0.77 -0.12 -0.55 8.37 8.36 1zqiA1 LEU 125 HA -0.21 0.02 0.13 -0.75 4.35 3.54 1zqiA1 LEU 125 HB2 -0.13 0.07 0.07 -0.04 1.64 1.61 1zqiA1 LEU 125 HB3 -0.17 -0.01 -0.11 -0.04 1.64 1.31 1zqiA1 LEU 125 HG -0.21 -0.02 -0.10 -0.04 1.64 1.26 1zqiA1 LEU 125 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.64 1zqiA1 LEU 125 HD23 -0.57 -0.00 -0.10 -0.04 0.89 0.18 1zqiA1 ARG 126 H -0.09 0.22 -0.68 -0.55 8.46 7.37 1zqiA1 ARG 126 HA -0.08 0.05 0.42 -0.75 4.34 3.98 1zqiA1 ARG 126 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 1zqiA1 ARG 126 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 1zqiA1 ARG 126 HG2 -0.08 -0.00 -0.02 -0.04 1.67 1.52 1zqiA1 ARG 126 HG3 -0.08 0.23 0.04 -0.04 1.67 1.81 1zqiA1 ARG 126 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.05 1zqiA1 ARG 126 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1zqiA1 LYS 127 H -0.06 0.49 0.05 -0.55 8.42 8.35 1zqiA1 LYS 127 HA -0.03 -0.03 0.36 -0.75 4.32 3.86 1zqiA1 LYS 127 HB2 -0.04 0.10 0.03 -0.04 1.87 1.92 1zqiA1 LYS 127 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.75 1zqiA1 LYS 127 HG2 -0.05 0.48 0.25 -0.04 1.46 2.10 1zqiA1 LYS 127 HG3 -0.04 -0.10 0.04 -0.04 1.46 1.33 1zqiA1 LYS 127 HD2 -0.04 -0.07 0.06 -0.04 1.69 1.60 1zqiA1 LYS 127 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.58 1zqiA1 LYS 127 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.93 1zqiA1 LYS 127 HE3 -0.03 0.02 0.09 -0.04 2.99 3.03 1zqiA1 ASN 128 H -0.06 0.31 -0.91 -0.55 8.53 7.32 1zqiA1 ASN 128 HA -0.02 0.20 1.15 -0.75 4.76 5.34 1zqiA1 ASN 128 HB2 -0.07 0.06 -0.01 -0.04 2.88 2.82 1zqiA1 ASN 128 HB3 -0.00 -0.09 0.11 -0.04 2.79 2.76 1zqiA1 ASN 128 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 1zqiA1 ASN 128 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1zqiA1 GLU 129 H -0.04 0.46 -0.07 -0.55 8.60 8.41 1zqiA1 GLU 129 HA -0.05 0.10 0.40 -0.75 4.29 3.99 1zqiA1 GLU 129 HB2 -0.04 0.17 0.20 -0.04 2.09 2.38 1zqiA1 GLU 129 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1zqiA1 GLU 129 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1zqiA1 GLU 129 HG3 -0.05 0.03 0.07 -0.04 2.34 2.35 1zqiA1 ASP 130 H -0.00 0.10 -0.31 -0.55 8.40 7.64 1zqiA1 ASP 130 HA 0.02 0.06 0.35 -0.75 4.63 4.30 1zqiA1 ASP 130 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1zqiA1 ASP 130 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1zqiA1 LYS 131 H 0.04 0.54 -0.38 -0.55 8.42 8.07 1zqiA1 LYS 131 HA 0.09 0.05 0.59 -0.75 4.32 4.30 1zqiA1 LYS 131 HB2 0.14 0.15 -0.02 -0.04 1.87 2.10 1zqiA1 LYS 131 HB3 0.32 -0.08 0.11 -0.04 1.79 2.10 1zqiA1 LYS 131 HG2 0.07 -0.04 -0.04 -0.04 1.46 1.41 1zqiA1 LYS 131 HG3 0.06 0.02 0.02 -0.04 1.46 1.51 1zqiA1 LYS 131 HD2 0.09 0.00 -0.02 -0.04 1.69 1.73 1zqiA1 LYS 131 HD3 0.22 -0.01 0.00 -0.04 1.68 1.85 1zqiA1 LYS 131 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.01 1zqiA1 LYS 131 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1zqiA1 LEU 132 H 0.06 0.65 -0.27 -0.55 8.37 8.26 1zqiA1 LEU 132 HA 0.23 0.06 0.83 -0.75 4.35 4.71 1zqiA1 LEU 132 HB2 0.02 0.14 0.06 -0.04 1.64 1.83 1zqiA1 LEU 132 HB3 0.05 -0.13 -0.06 -0.04 1.64 1.47 1zqiA1 LEU 132 HG -0.06 0.10 -0.09 -0.04 1.64 1.55 1zqiA1 LEU 132 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1zqiA1 LEU 132 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1zqiA1 ASN 133 H 0.11 0.05 0.13 -0.55 8.53 8.27 1zqiA1 ASN 133 HA 0.08 0.27 0.71 -0.75 4.76 5.06 1zqiA1 ASN 133 HB2 0.08 -0.04 0.19 -0.04 2.88 3.07 1zqiA1 ASN 133 HB3 0.06 0.09 0.07 -0.04 2.79 2.98 1zqiA1 ASN 133 HD21 0.03 0.07 0.08 -0.04 7.03 7.16 1zqiA1 ASN 133 HD22 0.06 0.09 0.10 -0.04 7.74 7.95 1zqiA1 HIS 134 H 0.16 0.17 0.16 -0.55 8.41 8.36 1zqiA1 HIS 134 HA 0.02 0.10 0.40 -0.75 4.63 4.40 1zqiA1 HIS 134 HB2 0.02 0.04 0.16 -0.04 3.26 3.44 1zqiA1 HIS 134 HB3 0.03 -0.02 0.20 -0.04 3.20 3.37 1zqiA1 HIS 134 HD2 -0.01 0.06 0.05 -0.04 6.97 7.03 1zqiA1 HIS 134 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1zqiA1 HIS 135 H 0.20 0.10 -0.03 -0.55 8.41 8.13 1zqiA1 HIS 135 HA -0.05 0.05 0.39 -0.75 4.63 4.27 1zqiA1 HIS 135 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 1zqiA1 HIS 135 HB3 0.03 -0.06 0.14 -0.04 3.20 3.26 1zqiA1 HIS 135 HD2 0.03 0.05 -0.25 -0.04 6.97 6.76 1zqiA1 HIS 135 HE1 -0.02 -0.00 -0.09 -0.04 7.75 7.60 1zqiA1 GLN 136 H 0.11 -0.00 -0.19 -0.55 8.47 7.85 1zqiA1 GLN 136 HA 0.08 0.29 0.37 -0.75 4.36 4.35 1zqiA1 GLN 136 HB2 0.08 -0.07 0.06 -0.04 2.15 2.18 1zqiA1 GLN 136 HB3 0.05 0.02 -0.07 -0.04 2.02 1.98 1zqiA1 GLN 136 HG2 0.01 0.00 -0.39 -0.04 2.40 1.98 1zqiA1 GLN 136 HG3 -0.01 -0.15 0.06 -0.04 2.39 2.25 1zqiA1 GLN 136 HE21 0.08 -0.10 0.07 -0.04 6.97 6.98 1zqiA1 GLN 136 HE22 0.02 0.73 0.13 -0.04 7.69 8.54 1zqiA1 ARG 137 H 0.02 0.59 -0.20 -0.55 8.46 8.32 1zqiA1 ARG 137 HA -0.06 0.02 0.39 -0.75 4.34 3.94 1zqiA1 ARG 137 HB2 -0.08 0.13 0.09 -0.04 1.90 2.01 1zqiA1 ARG 137 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.63 1zqiA1 ARG 137 HG2 0.01 -0.05 -0.17 -0.04 1.67 1.42 1zqiA1 ARG 137 HG3 0.05 0.02 -0.55 -0.04 1.67 1.15 1zqiA1 ARG 137 HD2 0.05 -0.09 -0.10 -0.04 3.22 3.04 1zqiA1 ARG 137 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.05 1zqiA1 ILE 138 H -0.10 0.58 -0.11 -0.55 8.25 8.07 1zqiA1 ILE 138 HA -0.32 0.04 0.57 -0.75 4.18 3.70 1zqiA1 ILE 138 HB -0.08 0.11 0.16 -0.04 1.89 2.04 1zqiA1 ILE 138 HG12 -0.29 -0.03 -0.05 -0.04 1.49 1.09 1zqiA1 ILE 138 HG13 -0.51 0.15 -0.00 -0.04 1.21 0.81 1zqiA1 ILE 138 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 1zqiA1 ILE 138 HD13 -0.20 -0.02 -0.11 -0.04 0.88 0.51 1zqiA1 GLY 139 H 0.10 0.71 0.08 -0.55 8.43 8.77 1zqiA1 GLY 139 HA2 0.18 -0.01 0.31 -0.51 4.01 3.98 1zqiA1 GLY 139 HA3 0.17 0.14 0.36 -0.51 4.01 4.17 1zqiA1 LEU 140 H -0.05 0.35 -0.68 -0.55 8.37 7.45 1zqiA1 LEU 140 HA 0.03 -0.03 0.34 -0.75 4.35 3.93 1zqiA1 LEU 140 HB2 -0.06 0.08 0.08 -0.04 1.64 1.70 1zqiA1 LEU 140 HB3 -0.11 0.15 0.18 -0.04 1.64 1.82 1zqiA1 LEU 140 HG -0.10 -0.02 -0.32 -0.04 1.64 1.16 1zqiA1 LEU 140 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.81 1zqiA1 LEU 140 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.60 1zqiA1 LYS 141 H -0.24 0.68 -0.01 -0.55 8.42 8.29 1zqiA1 LYS 141 HA -0.25 -0.04 0.42 -0.75 4.32 3.70 1zqiA1 LYS 141 HB2 -0.38 0.09 0.22 -0.04 1.87 1.76 1zqiA1 LYS 141 HB3 -0.90 0.10 0.21 -0.04 1.79 1.17 1zqiA1 LYS 141 HG2 -1.06 -0.03 -0.13 -0.04 1.46 0.19 1zqiA1 LYS 141 HG3 -0.36 -0.06 0.08 -0.04 1.46 1.08 1zqiA1 LYS 141 HD2 -0.24 -0.04 0.01 -0.04 1.69 1.38 1zqiA1 LYS 141 HD3 -0.39 0.03 0.00 -0.04 1.68 1.28 1zqiA1 LYS 141 HE2 -0.72 -0.00 -0.06 -0.04 2.99 2.16 1zqiA1 LYS 141 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1zqiA1 TYR 142 H -0.51 0.55 -0.33 -0.55 8.29 7.44 1zqiA1 TYR 142 HA -0.27 0.08 0.86 -0.75 4.56 4.49 1zqiA1 TYR 142 HB2 -1.82 0.09 0.01 -0.04 3.06 1.30 1zqiA1 TYR 142 HB3 -0.89 -0.09 0.15 -0.04 2.98 2.11 1zqiA1 TYR 142 HD2 -0.39 0.01 -0.12 -0.04 7.15 6.61 1zqiA1 TYR 142 HE2 -0.41 -0.03 -0.10 -0.04 6.85 6.27 1zqiA1 PHE 143 H 0.06 0.51 -0.29 -0.55 8.34 8.07 1zqiA1 PHE 143 HA -0.04 0.11 0.45 -0.75 4.62 4.39 1zqiA1 PHE 143 HB2 -0.07 0.18 0.21 -0.04 3.15 3.43 1zqiA1 PHE 143 HB3 -0.04 -0.09 0.13 -0.04 3.06 3.02 1zqiA1 PHE 143 HD2 -0.03 -0.02 -0.17 -0.04 7.28 7.02 1zqiA1 PHE 143 HE2 -0.13 -0.03 -0.21 -0.04 7.38 6.97 1zqiA1 PHE 143 HZ -0.38 -0.00 -0.07 -0.04 7.32 6.83 1zqiA1 GLY 144 H 0.16 0.09 -0.17 -0.55 8.43 7.96 1zqiA1 GLY 144 HA2 0.12 0.09 0.41 -0.51 4.01 4.12 1zqiA1 GLY 144 HA3 0.10 0.00 0.32 -0.51 4.01 3.93 1zqiA1 ASP 145 H 0.05 0.05 0.02 -0.55 8.40 7.97 1zqiA1 ASP 145 HA 0.08 -0.03 0.38 -0.75 4.63 4.31 1zqiA1 ASP 145 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1zqiA1 ASP 145 HB3 0.10 0.19 0.17 -0.04 2.70 3.12 1zqiA1 PHE 146 H 0.05 0.63 -0.23 -0.55 8.34 8.24 1zqiA1 PHE 146 HA -0.04 0.04 0.57 -0.75 4.62 4.43 1zqiA1 PHE 146 HB2 -0.10 0.16 0.06 -0.04 3.15 3.23 1zqiA1 PHE 146 HB3 -0.09 -0.07 0.06 -0.04 3.06 2.92 1zqiA1 PHE 146 HD2 -0.00 0.06 -0.13 -0.04 7.28 7.16 1zqiA1 PHE 146 HE2 -0.03 -0.08 -0.31 -0.04 7.38 6.92 1zqiA1 PHE 146 HZ 0.14 -0.08 -0.19 -0.04 7.32 7.15 1zqiA1 GLU 147 H -0.01 0.59 -0.16 -0.55 8.60 8.47 1zqiA1 GLU 147 HA -0.06 0.15 0.91 -0.75 4.29 4.53 1zqiA1 GLU 147 HB2 -0.14 0.15 0.27 -0.04 2.09 2.33 1zqiA1 GLU 147 HB3 -0.06 -0.15 0.07 -0.04 1.99 1.81 1zqiA1 GLU 147 HG2 -0.15 -0.06 0.10 -0.04 2.34 2.19 1zqiA1 GLU 147 HG3 -0.40 0.08 0.01 -0.04 2.34 1.99 1zqiA1 LYS 148 H 0.04 0.24 -0.19 -0.55 8.42 7.96 1zqiA1 LYS 148 HA 0.02 -0.11 0.44 -0.75 4.32 3.92 1zqiA1 LYS 148 HB2 0.05 0.20 0.12 -0.04 1.87 2.20 1zqiA1 LYS 148 HB3 0.03 -0.00 0.03 -0.04 1.79 1.81 1zqiA1 LYS 148 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.40 1zqiA1 LYS 148 HG3 0.05 -0.00 -0.12 -0.04 1.46 1.34 1zqiA1 LYS 148 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1zqiA1 LYS 148 HD3 0.03 -0.04 0.01 -0.04 1.68 1.65 1zqiA1 LYS 148 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 1zqiA1 LYS 148 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.90 1zqiA1 ARG 149 H 0.01 -0.02 0.15 -0.55 8.46 8.05 1zqiA1 ARG 149 HA -0.00 0.20 0.51 -0.75 4.34 4.30 1zqiA1 ARG 149 HB2 0.01 -0.07 0.02 -0.04 1.90 1.83 1zqiA1 ARG 149 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 1zqiA1 ARG 149 HG2 0.01 0.05 0.05 -0.04 1.67 1.73 1zqiA1 ARG 149 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 1zqiA1 ARG 149 HD2 -0.01 0.13 -0.11 -0.04 3.22 3.20 1zqiA1 ARG 149 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1zqiA1 ILE 150 H -0.01 0.75 0.34 -0.55 8.25 8.78 1zqiA1 ILE 150 HA 0.00 0.27 0.98 -0.75 4.18 4.68 1zqiA1 ILE 150 HB -0.04 -0.20 -0.02 -0.04 1.89 1.59 1zqiA1 ILE 150 HG12 -0.02 0.17 -0.22 -0.04 1.49 1.38 1zqiA1 ILE 150 HG13 -0.04 0.14 -0.25 -0.04 1.21 1.02 1zqiA1 ILE 150 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1zqiA1 ILE 150 HD13 -0.07 -0.05 -0.18 -0.04 0.88 0.54 1zqiA1 PRO 151 HA 0.02 0.20 0.75 -0.51 4.44 4.90 1zqiA1 PRO 151 HB2 0.03 -0.09 0.09 -0.04 2.28 2.27 1zqiA1 PRO 151 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1zqiA1 PRO 151 HG2 0.05 0.00 0.09 -0.04 2.03 2.14 1zqiA1 PRO 151 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 1zqiA1 PRO 151 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 1zqiA1 PRO 151 HD3 0.03 0.37 0.21 -0.04 3.65 4.22 1zqiA1 ARG 152 H 0.04 0.80 0.46 -0.55 8.46 9.21 1zqiA1 ARG 152 HA 0.05 0.01 0.36 -0.75 4.34 4.00 1zqiA1 ARG 152 HB2 0.09 0.29 0.16 -0.04 1.90 2.40 1zqiA1 ARG 152 HB3 0.06 -0.07 0.15 -0.04 1.80 1.90 1zqiA1 ARG 152 HG2 0.14 -0.12 -0.24 -0.04 1.67 1.41 1zqiA1 ARG 152 HG3 0.31 -0.06 0.07 -0.04 1.67 1.95 1zqiA1 ARG 152 HD2 0.07 0.03 0.05 -0.04 3.22 3.33 1zqiA1 ARG 152 HD3 0.07 -0.11 -0.01 -0.04 3.22 3.13 1zqiA1 GLU 153 H 0.03 0.13 -0.36 -0.55 8.60 7.86 1zqiA1 GLU 153 HA 0.03 0.08 0.41 -0.75 4.29 4.06 1zqiA1 GLU 153 HB2 0.03 0.05 -0.06 -0.04 2.09 2.07 1zqiA1 GLU 153 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 1zqiA1 GLU 153 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.27 1zqiA1 GLU 153 HG3 0.03 0.05 0.01 -0.04 2.34 2.38 1zqiA1 GLU 154 H -0.01 1.04 -0.15 -0.55 8.60 8.94 1zqiA1 GLU 154 HA -0.08 0.08 0.69 -0.75 4.29 4.23 1zqiA1 GLU 154 HB2 -0.05 0.05 -0.03 -0.04 2.09 2.02 1zqiA1 GLU 154 HB3 -0.14 -0.02 0.06 -0.04 1.99 1.84 1zqiA1 GLU 154 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 1zqiA1 GLU 154 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 1zqiA1 MET 155 H -0.07 0.28 -0.08 -0.55 8.47 8.06 1zqiA1 MET 155 HA -0.25 0.03 0.37 -0.75 4.52 3.91 1zqiA1 MET 155 HB2 -0.09 0.03 0.18 -0.04 2.15 2.23 1zqiA1 MET 155 HB3 -0.75 0.02 -0.03 -0.04 2.03 1.23 1zqiA1 MET 155 HG2 -0.11 0.01 -0.32 -0.04 2.63 2.17 1zqiA1 MET 155 HG3 -0.12 0.01 -0.15 -0.04 2.56 2.25 1zqiA1 MET 155 HE3 -0.12 0.00 -0.16 -0.04 2.10 1.78 1zqiA1 LEU 156 H -0.03 0.66 -0.17 -0.55 8.37 8.29 1zqiA1 LEU 156 HA 0.06 0.02 0.38 -0.75 4.35 4.05 1zqiA1 LEU 156 HB2 0.03 0.11 0.03 -0.04 1.64 1.76 1zqiA1 LEU 156 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 1zqiA1 LEU 156 HG 0.21 0.11 0.04 -0.04 1.64 1.96 1zqiA1 LEU 156 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1zqiA1 LEU 156 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.06 1zqiA1 GLN 157 H -0.07 0.19 -0.33 -0.55 8.47 7.71 1zqiA1 GLN 157 HA -0.08 0.11 0.70 -0.75 4.36 4.34 1zqiA1 GLN 157 HB2 -0.10 -0.00 0.13 -0.04 2.15 2.13 1zqiA1 GLN 157 HB3 -0.06 0.00 0.07 -0.04 2.02 2.00 1zqiA1 GLN 157 HG2 -0.06 0.18 0.24 -0.04 2.40 2.71 1zqiA1 GLN 157 HG3 -0.16 0.02 0.11 -0.04 2.39 2.32 1zqiA1 GLN 157 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.98 1zqiA1 GLN 157 HE22 0.00 0.09 0.00 -0.04 7.69 7.74 1zqiA1 MET 158 H -0.14 0.51 -0.29 -0.55 8.47 8.00 1zqiA1 MET 158 HA -0.30 0.10 0.57 -0.75 4.52 4.15 1zqiA1 MET 158 HB2 -0.11 0.08 0.08 -0.04 2.15 2.15 1zqiA1 MET 158 HB3 0.08 -0.07 -0.06 -0.04 2.03 1.94 1zqiA1 MET 158 HG2 0.15 -0.03 -0.09 -0.04 2.63 2.62 1zqiA1 MET 158 HG3 -0.09 0.19 -0.03 -0.04 2.56 2.60 1zqiA1 MET 158 HE3 -0.12 -0.03 -0.34 -0.04 2.10 1.56 1zqiA1 GLN 159 H -0.17 0.66 0.00 -0.55 8.47 8.41 1zqiA1 GLN 159 HA -0.09 -0.03 0.35 -0.75 4.36 3.83 1zqiA1 GLN 159 HB2 -0.08 -0.01 0.07 -0.04 2.15 2.09 1zqiA1 GLN 159 HB3 -0.04 0.08 0.16 -0.04 2.02 2.18 1zqiA1 GLN 159 HG2 0.03 0.06 -0.56 -0.04 2.40 1.89 1zqiA1 GLN 159 HG3 0.05 -0.10 -0.10 -0.04 2.39 2.20 1zqiA1 GLN 159 HE21 0.19 0.00 -0.03 -0.04 6.97 7.09 1zqiA1 GLN 159 HE22 0.09 0.02 -0.06 -0.04 7.69 7.71 1zqiA1 ASP 160 H -0.09 0.36 -0.46 -0.55 8.40 7.67 1zqiA1 ASP 160 HA -0.05 0.01 0.35 -0.75 4.63 4.19 1zqiA1 ASP 160 HB2 -0.04 0.06 0.11 -0.04 2.71 2.80 1zqiA1 ASP 160 HB3 -0.09 0.07 0.13 -0.04 2.70 2.76 1zqiA1 ILE 161 H -0.24 0.47 -0.18 -0.55 8.25 7.76 1zqiA1 ILE 161 HA -0.18 0.02 0.32 -0.75 4.18 3.59 1zqiA1 ILE 161 HB -0.77 0.02 0.04 -0.04 1.89 1.13 1zqiA1 ILE 161 HG12 -0.21 -0.07 0.12 -0.04 1.49 1.29 1zqiA1 ILE 161 HG13 -0.38 0.25 0.27 -0.04 1.21 1.30 1zqiA1 ILE 161 HG23 -0.24 -0.02 0.01 -0.04 0.93 0.65 1zqiA1 ILE 161 HD13 -0.22 -0.01 0.04 -0.04 0.88 0.64 1zqiA1 VAL 162 H -0.31 0.68 -0.30 -0.55 8.24 7.77 1zqiA1 VAL 162 HA -0.19 -0.02 0.38 -0.75 4.13 3.55 1zqiA1 VAL 162 HB -0.10 0.05 0.08 -0.04 2.12 2.11 1zqiA1 VAL 162 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.65 1zqiA1 VAL 162 HG23 -0.15 0.02 -0.06 -0.04 0.95 0.72 1zqiA1 LEU 163 H -0.07 0.67 -0.03 -0.55 8.37 8.40 1zqiA1 LEU 163 HA -0.03 -0.07 0.35 -0.75 4.35 3.85 1zqiA1 LEU 163 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 1zqiA1 LEU 163 HB3 0.01 -0.05 0.08 -0.04 1.64 1.63 1zqiA1 LEU 163 HG -0.02 0.61 0.15 -0.04 1.64 2.35 1zqiA1 LEU 163 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1zqiA1 LEU 163 HD23 0.01 -0.08 -0.15 -0.04 0.89 0.64 1zqiA1 ASN 164 H -0.08 0.43 -0.55 -0.55 8.53 7.79 1zqiA1 ASN 164 HA -0.03 0.07 0.55 -0.75 4.76 4.59 1zqiA1 ASN 164 HB2 -0.07 0.07 0.08 -0.04 2.88 2.92 1zqiA1 ASN 164 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.66 1zqiA1 ASN 164 HD21 -0.04 -0.05 -0.06 -0.04 7.03 6.83 1zqiA1 ASN 164 HD22 -0.05 -0.02 -0.05 -0.04 7.74 7.58 1zqiA1 GLU 165 H -0.09 0.52 0.07 -0.55 8.60 8.56 1zqiA1 GLU 165 HA -0.04 0.10 0.50 -0.75 4.29 4.09 1zqiA1 GLU 165 HB2 -0.07 -0.02 -0.02 -0.04 2.09 1.94 1zqiA1 GLU 165 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 1zqiA1 GLU 165 HG2 -0.09 0.21 0.11 -0.04 2.34 2.52 1zqiA1 GLU 165 HG3 -0.06 -0.02 -0.07 -0.04 2.34 2.14 1zqiA1 VAL 166 H -0.07 0.50 -0.25 -0.55 8.24 7.87 1zqiA1 VAL 166 HA -0.17 -0.07 0.27 -0.75 4.13 3.41 1zqiA1 VAL 166 HB -0.03 0.11 0.09 -0.04 2.12 2.25 1zqiA1 VAL 166 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 1zqiA1 VAL 166 HG23 -0.12 0.05 -0.09 -0.04 0.95 0.75 1zqiA1 LYS 167 H 0.00 0.49 -0.17 -0.55 8.42 8.19 1zqiA1 LYS 167 HA 0.08 0.08 0.26 -0.75 4.32 3.99 1zqiA1 LYS 167 HB2 0.04 -0.05 0.09 -0.04 1.87 1.91 1zqiA1 LYS 167 HB3 0.01 0.19 0.18 -0.04 1.79 2.13 1zqiA1 LYS 167 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 1zqiA1 LYS 167 HG3 0.03 -0.05 -0.19 -0.04 1.46 1.21 1zqiA1 LYS 167 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1zqiA1 LYS 167 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1zqiA1 LYS 167 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1zqiA1 LYS 167 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1zqiA1 LYS 168 H -0.00 0.57 -0.27 -0.55 8.42 8.16 1zqiA1 LYS 168 HA 0.01 -0.05 0.25 -0.75 4.32 3.78 1zqiA1 LYS 168 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.78 1zqiA1 LYS 168 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.73 1zqiA1 LYS 168 HG2 -0.02 0.13 0.22 -0.04 1.46 1.75 1zqiA1 LYS 168 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 1zqiA1 LYS 168 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.56 1zqiA1 LYS 168 HD3 -0.03 -0.07 -0.20 -0.04 1.68 1.34 1zqiA1 LYS 168 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1zqiA1 LYS 168 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1zqiA1 VAL 169 H 0.02 0.58 -0.05 -0.55 8.24 8.24 1zqiA1 VAL 169 HA 0.03 -0.04 0.34 -0.75 4.13 3.70 1zqiA1 VAL 169 HB 0.01 -0.04 0.06 -0.04 2.12 2.12 1zqiA1 VAL 169 HG13 0.11 0.04 0.12 -0.04 0.97 1.21 1zqiA1 VAL 169 HG23 0.07 -0.05 -0.13 -0.04 0.95 0.80 1zqiA1 ASP 170 H 0.21 0.58 0.04 -0.55 8.40 8.68 1zqiA1 ASP 170 HA 0.03 0.16 0.90 -0.75 4.63 4.96 1zqiA1 ASP 170 HB2 -0.06 0.08 -0.05 -0.04 2.71 2.64 1zqiA1 ASP 170 HB3 -0.20 -0.04 0.05 -0.04 2.70 2.46 1zqiA1 SER 171 H 0.03 0.14 0.17 -0.55 8.46 8.25 1zqiA1 SER 171 HA 0.07 0.22 0.55 -0.75 4.49 4.57 1zqiA1 SER 171 HB2 0.03 0.07 0.13 -0.04 3.95 4.13 1zqiA1 SER 171 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 1zqiA1 GLU 172 H 0.02 -0.02 -0.25 -0.55 8.60 7.80 1zqiA1 GLU 172 HA 0.01 0.20 0.69 -0.75 4.29 4.43 1zqiA1 GLU 172 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1zqiA1 GLU 172 HB3 0.24 -0.03 0.01 -0.04 1.99 2.17 1zqiA1 GLU 172 HG2 -0.23 -0.09 0.08 -0.04 2.34 2.07 1zqiA1 GLU 172 HG3 -0.13 0.05 0.20 -0.04 2.34 2.41 1zqiA1 TYR 173 H 0.13 0.21 -0.31 -0.55 8.29 7.77 1zqiA1 TYR 173 HA 0.19 0.13 0.55 -0.75 4.56 4.67 1zqiA1 TYR 173 HB2 0.02 0.16 -0.07 -0.04 3.06 3.12 1zqiA1 TYR 173 HB3 0.02 -0.08 -0.08 -0.04 2.98 2.80 1zqiA1 TYR 173 HD2 -0.01 0.29 0.08 -0.04 7.15 7.47 1zqiA1 TYR 173 HE2 -0.13 -0.04 -0.05 -0.04 6.85 6.58 1zqiA1 ILE 174 H 0.19 0.33 0.23 -0.55 8.25 8.45 1zqiA1 ILE 174 HA 0.05 0.12 0.71 -0.75 4.18 4.31 1zqiA1 ILE 174 HB -0.25 -0.06 0.09 -0.04 1.89 1.64 1zqiA1 ILE 174 HG12 0.01 0.08 -0.01 -0.04 1.49 1.53 1zqiA1 ILE 174 HG13 -0.02 0.12 -0.45 -0.04 1.21 0.82 1zqiA1 ILE 174 HG23 -0.33 -0.01 -0.21 -0.04 0.93 0.34 1zqiA1 ILE 174 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 1zqiA1 ALA 175 H 0.09 0.24 0.16 -0.55 8.40 8.34 1zqiA1 ALA 175 HA 0.18 0.38 0.97 -0.75 4.34 5.11 1zqiA1 ALA 175 HB3 0.04 -0.01 -0.08 -0.04 1.41 1.32 1zqiA1 THR 176 H 0.18 0.39 0.20 -0.55 8.28 8.50 1zqiA1 THR 176 HA 0.16 0.17 0.84 -0.75 4.39 4.80 1zqiA1 THR 176 HB 0.13 -0.05 -0.00 -0.04 4.32 4.36 1zqiA1 THR 176 HG23 0.13 0.00 -0.21 -0.04 1.22 1.10 1zqiA1 VAL 177 H 0.17 0.21 0.08 -0.55 8.24 8.15 1zqiA1 VAL 177 HA 0.10 0.20 0.95 -0.75 4.13 4.62 1zqiA1 VAL 177 HB 0.36 0.00 0.14 -0.04 2.12 2.58 1zqiA1 VAL 177 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1zqiA1 VAL 177 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.78 1zqiA1 CYS 178 H 0.07 0.50 0.30 -0.55 8.50 8.82 1zqiA1 CYS 178 HA 0.10 0.16 0.67 -0.75 4.58 4.77 1zqiA1 CYS 178 HB2 0.04 0.03 0.04 -0.04 2.97 3.04 1zqiA1 CYS 178 HB3 0.10 -0.06 -0.10 -0.04 2.97 2.88 1zqiA1 GLY 179 H 0.06 0.25 0.12 -0.55 8.43 8.31 1zqiA1 GLY 179 HA2 0.02 0.23 0.41 -0.51 4.01 4.17 1zqiA1 GLY 179 HA3 0.03 0.03 0.65 -0.51 4.01 4.22 1zqiA1 SER 180 H 0.04 0.17 0.18 -0.55 8.46 8.30 1zqiA1 SER 180 HA 0.02 0.12 0.36 -0.75 4.49 4.24 1zqiA1 SER 180 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 1zqiA1 SER 180 HB3 0.02 0.03 0.16 -0.04 3.93 4.11 1zqiA1 PHE 181 H 0.18 0.08 -0.34 -0.55 8.34 7.70 1zqiA1 PHE 181 HA -0.01 0.10 0.16 -0.75 4.62 4.12 1zqiA1 PHE 181 HB2 -0.01 -0.06 -0.00 -0.04 3.15 3.03 1zqiA1 PHE 181 HB3 -0.00 0.12 -0.11 -0.04 3.06 3.03 1zqiA1 PHE 181 HD2 -0.00 0.10 -0.09 -0.04 7.28 7.25 1zqiA1 PHE 181 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 1zqiA1 PHE 181 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 1zqiA1 ARG 182 H 0.10 0.27 -0.48 -0.55 8.46 7.79 1zqiA1 ARG 182 HA -0.42 0.03 0.42 -0.75 4.34 3.61 1zqiA1 ARG 182 HB2 0.04 0.22 0.11 -0.04 1.90 2.23 1zqiA1 ARG 182 HB3 0.02 0.22 0.01 -0.04 1.80 2.00 1zqiA1 ARG 182 HG2 0.02 0.00 -0.06 -0.04 1.67 1.60 1zqiA1 ARG 182 HG3 -0.06 -0.07 0.07 -0.04 1.67 1.57 1zqiA1 ARG 182 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1zqiA1 ARG 182 HD3 0.07 0.06 -0.08 -0.04 3.22 3.23 1zqiA1 ARG 183 H -0.03 0.18 -0.48 -0.55 8.46 7.58 1zqiA1 ARG 183 HA -0.07 0.07 0.42 -0.75 4.34 4.00 1zqiA1 ARG 183 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 1zqiA1 ARG 183 HB3 -0.04 -0.06 0.13 -0.04 1.80 1.79 1zqiA1 ARG 183 HG2 -0.05 0.12 -0.06 -0.04 1.67 1.64 1zqiA1 ARG 183 HG3 -0.00 0.06 -0.13 -0.04 1.67 1.55 1zqiA1 ARG 183 HD2 -0.01 -0.13 -0.12 -0.04 3.22 2.93 1zqiA1 ARG 183 HD3 0.03 0.18 -0.25 -0.04 3.22 3.13 1zqiA1 GLY 184 H -0.13 0.37 -0.55 -0.55 8.43 7.57 1zqiA1 GLY 184 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.69 1zqiA1 GLY 184 HA3 -0.05 0.12 0.80 -0.51 4.01 4.37 1zqiA1 ALA 185 H -0.01 0.16 -0.21 -0.55 8.40 7.79 1zqiA1 ALA 185 HA 0.02 -0.09 0.39 -0.75 4.34 3.90 1zqiA1 ALA 185 HB3 0.05 0.03 -0.18 -0.04 1.41 1.27 1zqiA1 GLU 186 H 0.02 0.10 0.15 -0.55 8.60 8.33 1zqiA1 GLU 186 HA 0.03 0.13 0.47 -0.75 4.29 4.17 1zqiA1 GLU 186 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1zqiA1 GLU 186 HB3 0.02 -0.02 0.09 -0.04 1.99 2.03 1zqiA1 GLU 186 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 1zqiA1 GLU 186 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1zqiA1 SER 187 H 0.03 0.16 -0.14 -0.55 8.46 7.97 1zqiA1 SER 187 HA 0.03 0.12 0.85 -0.75 4.49 4.74 1zqiA1 SER 187 HB2 0.01 0.07 -0.04 -0.04 3.95 3.95 1zqiA1 SER 187 HB3 0.02 -0.03 -0.20 -0.04 3.93 3.68 1zqiA1 SER 188 H 0.00 0.82 0.39 -0.55 8.46 9.13 1zqiA1 SER 188 HA 0.01 0.14 0.89 -0.75 4.49 4.77 1zqiA1 SER 188 HB2 -0.03 0.05 -0.06 -0.04 3.95 3.87 1zqiA1 SER 188 HB3 0.02 -0.07 0.13 -0.04 3.93 3.96 1zqiA1 GLY 189 H -0.02 0.08 0.21 -0.55 8.43 8.15 1zqiA1 GLY 189 HA2 -0.03 0.20 0.58 -0.51 4.01 4.25 1zqiA1 GLY 189 HA3 -0.04 0.03 0.34 -0.51 4.01 3.82 1zqiA1 ASP 190 H -0.06 0.09 0.13 -0.55 8.40 8.01 1zqiA1 ASP 190 HA -0.09 0.13 0.47 -0.75 4.63 4.38 1zqiA1 ASP 190 HB2 -0.13 0.19 0.05 -0.04 2.71 2.78 1zqiA1 ASP 190 HB3 -0.14 0.18 -0.08 -0.04 2.70 2.62 1zqiA1 MET 191 H -0.08 0.53 0.27 -0.55 8.47 8.64 1zqiA1 MET 191 HA -0.08 0.55 2.07 -0.75 4.52 6.31 1zqiA1 MET 191 HB2 -0.10 -0.00 -0.00 -0.04 2.15 2.00 1zqiA1 MET 191 HB3 -0.10 -0.00 -0.10 -0.04 2.03 1.79 1zqiA1 MET 191 HG2 -0.00 0.04 -0.03 -0.04 2.63 2.59 1zqiA1 MET 191 HG3 -0.01 -0.09 -0.18 -0.04 2.56 2.24 1zqiA1 MET 191 HE3 -0.20 0.01 -0.09 -0.04 2.10 1.77 1zqiA1 ASP 192 H -0.04 0.22 0.15 -0.55 8.40 8.18 1zqiA1 ASP 192 HA -0.06 0.25 1.04 -0.75 4.63 5.10 1zqiA1 ASP 192 HB2 -0.11 0.01 0.03 -0.04 2.71 2.61 1zqiA1 ASP 192 HB3 -0.08 -0.12 0.22 -0.04 2.70 2.69 1zqiA1 VAL 193 H 0.01 0.50 0.23 -0.55 8.24 8.43 1zqiA1 VAL 193 HA 0.05 0.27 0.97 -0.75 4.13 4.66 1zqiA1 VAL 193 HB 0.04 -0.04 0.22 -0.04 2.12 2.30 1zqiA1 VAL 193 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1zqiA1 VAL 193 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1zqiA1 LEU 194 H 0.08 0.41 0.36 -0.55 8.37 8.68 1zqiA1 LEU 194 HA 0.12 0.06 0.62 -0.75 4.35 4.40 1zqiA1 LEU 194 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.66 1zqiA1 LEU 194 HB3 -0.08 0.04 -0.09 -0.04 1.64 1.47 1zqiA1 LEU 194 HG 0.16 0.04 -0.08 -0.04 1.64 1.73 1zqiA1 LEU 194 HD13 0.14 0.02 -0.15 -0.04 0.93 0.90 1zqiA1 LEU 194 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.83 1zqiA1 LEU 195 H 0.18 0.67 0.40 -0.55 8.37 9.07 1zqiA1 LEU 195 HA 0.23 0.34 1.31 -0.75 4.35 5.48 1zqiA1 LEU 195 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.51 1zqiA1 LEU 195 HB3 0.09 -0.05 -0.13 -0.04 1.64 1.51 1zqiA1 LEU 195 HG 0.13 -0.02 0.02 -0.04 1.64 1.73 1zqiA1 LEU 195 HD13 0.03 0.08 0.06 -0.04 0.93 1.05 1zqiA1 LEU 195 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.45 1zqiA1 THR 196 H 0.15 0.36 0.36 -0.55 8.28 8.59 1zqiA1 THR 196 HA 0.22 -0.00 0.67 -0.75 4.39 4.53 1zqiA1 THR 196 HB 0.27 0.05 -0.06 -0.04 4.32 4.54 1zqiA1 THR 196 HG23 -0.73 0.01 -0.15 -0.04 1.22 0.31 1zqiA1 HIS 197 H 0.24 0.38 0.34 -0.55 8.41 8.82 1zqiA1 HIS 197 HA -0.04 0.29 0.74 -0.75 4.63 4.87 1zqiA1 HIS 197 HB2 0.01 0.04 -0.35 -0.04 3.26 2.92 1zqiA1 HIS 197 HB3 0.03 -0.05 -0.10 -0.04 3.20 3.04 1zqiA1 HIS 197 HD2 -0.42 0.12 -0.39 -0.04 6.97 6.23 1zqiA1 HIS 197 HE1 -0.14 0.03 -0.00 -0.04 7.75 7.59 1zqiA1 PRO 198 HA -0.08 0.10 0.59 -0.51 4.44 4.54 1zqiA1 PRO 198 HB2 -0.17 0.04 0.01 -0.04 2.28 2.12 1zqiA1 PRO 198 HB3 -0.12 0.07 0.13 -0.04 2.02 2.06 1zqiA1 PRO 198 HG2 -0.40 0.01 0.12 -0.04 2.03 1.72 1zqiA1 PRO 198 HG3 -0.22 0.18 0.14 -0.04 2.03 2.09 1zqiA1 PRO 198 HD2 -2.10 0.00 0.19 -0.04 3.68 1.73 1zqiA1 PRO 198 HD3 -0.43 0.43 0.25 -0.04 3.65 3.85 1zqiA1 SER 199 H -0.47 0.17 -0.07 -0.55 8.46 7.53 1zqiA1 SER 199 HA -0.01 0.10 0.40 -0.75 4.49 4.22 1zqiA1 SER 199 HB2 0.00 0.03 0.09 -0.04 3.95 4.04 1zqiA1 SER 199 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 1zqiA1 PHE 200 H 0.10 0.27 -1.25 -0.55 8.34 6.91 1zqiA1 PHE 200 HA 0.02 0.12 0.56 -0.75 4.62 4.57 1zqiA1 PHE 200 HB2 0.06 0.11 -0.14 -0.04 3.15 3.14 1zqiA1 PHE 200 HB3 0.09 -0.08 -0.05 -0.04 3.06 2.98 1zqiA1 PHE 200 HD2 0.05 0.12 -0.23 -0.04 7.28 7.18 1zqiA1 PHE 200 HE2 0.04 -0.06 -0.24 -0.04 7.38 7.08 1zqiA1 PHE 200 HZ 0.02 0.05 -0.16 -0.04 7.32 7.19 1zqiA1 THR 201 H -0.28 0.40 0.19 -0.55 8.28 8.04 1zqiA1 THR 201 HA -0.35 -0.08 0.80 -0.75 4.39 4.00 1zqiA1 THR 201 HB -0.08 -0.05 0.06 -0.04 4.32 4.20 1zqiA1 THR 201 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 1zqiA1 SER 202 H -0.20 0.13 0.11 -0.55 8.46 7.96 1zqiA1 SER 202 HA -0.20 0.07 0.34 -0.75 4.49 3.95 1zqiA1 SER 202 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.82 1zqiA1 SER 202 HB3 -0.09 0.07 0.00 -0.04 3.93 3.87 1zqiA1 GLU 203 H -0.10 -0.03 -0.11 -0.55 8.60 7.81 1zqiA1 GLU 203 HA -0.06 0.21 0.90 -0.75 4.29 4.58 1zqiA1 GLU 203 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1zqiA1 GLU 203 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1zqiA1 GLU 203 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.30 1zqiA1 GLU 203 HG3 -0.06 -0.04 -0.14 -0.04 2.34 2.07 1zqiA1 SER 204 H -0.07 -0.00 0.09 -0.55 8.46 7.94 1zqiA1 SER 204 HA -0.00 -0.02 0.39 -0.75 4.49 4.11 1zqiA1 SER 204 HB2 0.03 0.14 0.07 -0.04 3.95 4.15 1zqiA1 SER 204 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.97 1zqiA1 THR 205 H 0.02 0.02 0.24 -0.55 8.28 8.02 1zqiA1 THR 205 HA 0.07 0.00 6.12 -0.75 4.39 9.82 1zqiA1 THR 205 HB 0.02 0.10 0.19 -0.04 4.32 4.59 1zqiA1 THR 205 HG23 0.02 -0.02 0.14 -0.04 1.22 1.31 1zqiA1 LYS 206 H 0.25 0.44 0.45 -0.55 8.42 9.00 1zqiA1 LYS 206 HA 0.46 -0.01 0.35 -0.75 4.32 4.36 1zqiA1 LYS 206 HB2 0.06 0.23 0.04 -0.04 1.87 2.15 1zqiA1 LYS 206 HB3 0.02 -0.26 0.15 -0.04 1.79 1.66 1zqiA1 LYS 206 HG2 0.15 -0.03 -0.29 -0.04 1.46 1.25 1zqiA1 LYS 206 HG3 0.07 0.01 -0.15 -0.04 1.46 1.34 1zqiA1 LYS 206 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 1zqiA1 LYS 206 HD3 0.31 0.04 -0.04 -0.04 1.68 1.94 1zqiA1 LYS 206 HE2 0.08 0.03 -0.06 -0.04 2.99 3.00 1zqiA1 LYS 206 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.92 1zqiA1 GLN 207 H -0.08 0.08 -0.04 -0.55 8.47 7.89 1zqiA1 GLN 207 HA -0.03 0.10 0.44 -0.75 4.36 4.12 1zqiA1 GLN 207 HB2 0.05 0.40 -0.09 -0.04 2.15 2.47 1zqiA1 GLN 207 HB3 -0.04 -0.11 0.09 -0.04 2.02 1.92 1zqiA1 GLN 207 HG2 -0.04 -0.20 0.07 -0.04 2.40 2.20 1zqiA1 GLN 207 HG3 0.00 0.12 0.12 -0.04 2.39 2.60 1zqiA1 GLN 207 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 1zqiA1 GLN 207 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1zqiA1 PRO 208 HA -0.29 0.20 0.47 -0.51 4.44 4.31 1zqiA1 PRO 208 HB2 -0.37 0.05 -0.08 -0.04 2.28 1.85 1zqiA1 PRO 208 HB3 -0.16 0.04 0.15 -0.04 2.02 2.02 1zqiA1 PRO 208 HG2 -0.08 0.06 0.03 -0.04 2.03 2.00 1zqiA1 PRO 208 HG3 -0.05 0.11 0.08 -0.04 2.03 2.13 1zqiA1 PRO 208 HD2 -0.07 0.09 0.14 -0.04 3.68 3.80 1zqiA1 PRO 208 HD3 -0.04 0.27 0.17 -0.04 3.65 4.01 1zqiA1 LYS 209 H -0.14 0.11 -0.48 -0.55 8.42 7.36 1zqiA1 LYS 209 HA -0.13 0.08 0.47 -0.75 4.32 3.99 1zqiA1 LYS 209 HB2 -0.05 0.03 0.03 -0.04 1.87 1.85 1zqiA1 LYS 209 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1zqiA1 LYS 209 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1zqiA1 LYS 209 HG3 0.00 0.07 -0.00 -0.04 1.46 1.48 1zqiA1 LYS 209 HD2 0.06 0.04 -0.02 -0.04 1.69 1.73 1zqiA1 LYS 209 HD3 0.09 -0.04 -0.04 -0.04 1.68 1.65 1zqiA1 LYS 209 HE2 0.09 -0.03 -0.08 -0.04 2.99 2.93 1zqiA1 LYS 209 HE3 0.04 0.03 -0.03 -0.04 2.99 2.98 1zqiA1 LEU 210 H -0.12 0.41 -0.16 -0.55 8.37 7.94 1zqiA1 LEU 210 HA -0.01 0.01 0.25 -0.75 4.35 3.84 1zqiA1 LEU 210 HB2 -0.19 0.18 0.11 -0.04 1.64 1.69 1zqiA1 LEU 210 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.40 1zqiA1 LEU 210 HG -0.09 -0.04 0.08 -0.04 1.64 1.56 1zqiA1 LEU 210 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1zqiA1 LEU 210 HD23 -0.33 -0.01 -0.04 -0.04 0.89 0.46 1zqiA1 LEU 211 H -0.17 0.25 -0.39 -0.55 8.37 7.51 1zqiA1 LEU 211 HA -0.04 0.10 0.51 -0.75 4.35 4.17 1zqiA1 LEU 211 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.43 1zqiA1 LEU 211 HB3 0.02 0.13 -0.01 -0.04 1.64 1.73 1zqiA1 LEU 211 HG 0.18 0.01 -0.45 -0.04 1.64 1.34 1zqiA1 LEU 211 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1zqiA1 LEU 211 HD23 0.16 0.02 -0.33 -0.04 0.89 0.70 1zqiA1 HIS 212 H -0.02 0.39 -0.03 -0.55 8.41 8.21 1zqiA1 HIS 212 HA -0.04 -0.02 0.40 -0.75 4.63 4.21 1zqiA1 HIS 212 HB2 -0.02 0.02 0.22 -0.04 3.26 3.45 1zqiA1 HIS 212 HB3 -0.01 -0.03 0.00 -0.04 3.20 3.12 1zqiA1 HIS 212 HD2 -0.00 -0.17 -0.20 -0.04 6.97 6.56 1zqiA1 HIS 212 HE1 0.01 -0.05 -0.10 -0.04 7.75 7.57 1zqiA1 GLN 213 H 0.06 0.82 -0.09 -0.55 8.47 8.71 1zqiA1 GLN 213 HA 0.02 0.03 0.29 -0.75 4.36 3.94 1zqiA1 GLN 213 HB2 0.06 0.15 -0.01 -0.04 2.15 2.30 1zqiA1 GLN 213 HB3 0.05 0.03 -0.15 -0.04 2.02 1.91 1zqiA1 GLN 213 HG2 0.03 0.02 -0.03 -0.04 2.40 2.37 1zqiA1 GLN 213 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.26 1zqiA1 GLN 213 HE21 -0.04 -0.00 -0.07 -0.04 6.97 6.81 1zqiA1 GLN 213 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.56 1zqiA1 VAL 214 H -0.07 0.32 -0.24 -0.55 8.24 7.70 1zqiA1 VAL 214 HA -0.12 0.09 0.47 -0.75 4.13 3.82 1zqiA1 VAL 214 HB -0.27 -0.01 0.03 -0.04 2.12 1.84 1zqiA1 VAL 214 HG13 -0.51 0.05 0.05 -0.04 0.97 0.53 1zqiA1 VAL 214 HG23 -0.21 -0.00 -0.22 -0.04 0.95 0.47 1zqiA1 VAL 215 H -0.13 0.51 -0.13 -0.55 8.24 7.95 1zqiA1 VAL 215 HA -0.32 -0.00 0.37 -0.75 4.13 3.42 1zqiA1 VAL 215 HB -0.19 0.08 0.05 -0.04 2.12 2.02 1zqiA1 VAL 215 HG13 -0.38 -0.02 -0.16 -0.04 0.97 0.37 1zqiA1 VAL 215 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 1zqiA1 GLU 216 H -0.08 0.63 -0.30 -0.55 8.60 8.30 1zqiA1 GLU 216 HA -0.06 -0.01 0.37 -0.75 4.29 3.84 1zqiA1 GLU 216 HB2 -0.03 0.14 0.08 -0.04 2.09 2.25 1zqiA1 GLU 216 HB3 -0.03 0.24 0.10 -0.04 1.99 2.25 1zqiA1 GLU 216 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.22 1zqiA1 GLU 216 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.26 1zqiA1 GLN 217 H -0.07 0.30 -0.26 -0.55 8.47 7.89 1zqiA1 GLN 217 HA -0.05 0.05 0.48 -0.75 4.36 4.09 1zqiA1 GLN 217 HB2 -0.05 0.07 0.14 -0.04 2.15 2.27 1zqiA1 GLN 217 HB3 -0.07 -0.01 0.16 -0.04 2.02 2.05 1zqiA1 GLN 217 HG2 -0.04 0.05 0.01 -0.04 2.40 2.38 1zqiA1 GLN 217 HG3 -0.05 -0.06 -0.08 -0.04 2.39 2.16 1zqiA1 GLN 217 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1zqiA1 GLN 217 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 1zqiA1 LEU 218 H -0.08 0.58 0.01 -0.55 8.37 8.34 1zqiA1 LEU 218 HA 0.02 0.03 0.30 -0.75 4.35 3.93 1zqiA1 LEU 218 HB2 -0.08 0.13 0.10 -0.04 1.64 1.74 1zqiA1 LEU 218 HB3 0.11 -0.10 -0.02 -0.04 1.64 1.60 1zqiA1 LEU 218 HG 0.11 -0.02 -0.03 -0.04 1.64 1.67 1zqiA1 LEU 218 HD13 -0.07 0.06 0.01 -0.04 0.93 0.89 1zqiA1 LEU 218 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.66 1zqiA1 GLN 219 H -0.07 0.40 -0.51 -0.55 8.47 7.74 1zqiA1 GLN 219 HA -0.02 0.11 0.58 -0.75 4.36 4.28 1zqiA1 GLN 219 HB2 -0.06 0.11 0.14 -0.04 2.15 2.30 1zqiA1 GLN 219 HB3 -0.04 0.01 -0.15 -0.04 2.02 1.80 1zqiA1 GLN 219 HG2 0.02 0.04 -0.08 -0.04 2.40 2.33 1zqiA1 GLN 219 HG3 -0.03 -0.07 -0.05 -0.04 2.39 2.20 1zqiA1 GLN 219 HE21 0.00 -0.05 -0.09 -0.04 6.97 6.79 1zqiA1 GLN 219 HE22 0.02 0.03 -0.09 -0.04 7.69 7.60 1zqiA1 LYS 220 H -0.08 0.58 -0.00 -0.55 8.42 8.36 1zqiA1 LYS 220 HA -0.12 -0.04 0.42 -0.75 4.32 3.83 1zqiA1 LYS 220 HB2 -0.06 0.08 0.24 -0.04 1.87 2.09 1zqiA1 LYS 220 HB3 -0.08 0.17 0.21 -0.04 1.79 2.04 1zqiA1 LYS 220 HG2 -0.08 -0.00 -0.16 -0.04 1.46 1.17 1zqiA1 LYS 220 HG3 -0.06 -0.06 0.11 -0.04 1.46 1.41 1zqiA1 LYS 220 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1zqiA1 LYS 220 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 1zqiA1 LYS 220 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 1zqiA1 LYS 220 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1zqiA1 VAL 221 H -0.14 0.20 -0.58 -0.55 8.24 7.17 1zqiA1 VAL 221 HA -0.26 0.13 0.71 -0.75 4.13 3.96 1zqiA1 VAL 221 HB -0.04 -0.03 0.08 -0.04 2.12 2.10 1zqiA1 VAL 221 HG13 -0.07 0.08 -0.12 -0.04 0.97 0.82 1zqiA1 VAL 221 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1zqiA1 HIS 222 H -0.36 0.67 -0.17 -0.55 8.41 8.00 1zqiA1 HIS 222 HA 0.03 0.15 0.39 -0.75 4.63 4.45 1zqiA1 HIS 222 HB2 0.05 0.08 0.22 -0.04 3.26 3.57 1zqiA1 HIS 222 HB3 0.04 -0.08 0.16 -0.04 3.20 3.27 1zqiA1 HIS 222 HD2 0.03 0.02 -0.18 -0.04 6.97 6.80 1zqiA1 HIS 222 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 1zqiA1 PHE 223 H 0.11 0.71 0.09 -0.55 8.34 8.70 1zqiA1 PHE 223 HA -0.01 0.21 0.67 -0.75 4.62 4.73 1zqiA1 PHE 223 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 1zqiA1 PHE 223 HB3 -0.06 -0.06 0.10 -0.04 3.06 3.00 1zqiA1 PHE 223 HD2 -0.06 0.10 -0.05 -0.04 7.28 7.22 1zqiA1 PHE 223 HE2 -0.09 -0.04 -0.18 -0.04 7.38 7.03 1zqiA1 PHE 223 HZ -0.10 -0.04 -0.12 -0.04 7.32 7.01 1zqiA1 ILE 224 H 0.01 0.26 -0.14 -0.55 8.25 7.83 1zqiA1 ILE 224 HA -0.18 0.13 0.74 -0.75 4.18 4.11 1zqiA1 ILE 224 HB -0.04 -0.03 -0.09 -0.04 1.89 1.69 1zqiA1 ILE 224 HG12 -0.14 0.04 -0.13 -0.04 1.49 1.23 1zqiA1 ILE 224 HG13 -0.04 -0.07 -0.20 -0.04 1.21 0.86 1zqiA1 ILE 224 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 1zqiA1 ILE 224 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.51 1zqiA1 THR 225 H 0.01 0.57 0.36 -0.55 8.28 8.66 1zqiA1 THR 225 HA 0.09 0.22 0.93 -0.75 4.39 4.89 1zqiA1 THR 225 HB 0.16 -0.03 -0.02 -0.04 4.32 4.39 1zqiA1 THR 225 HG23 0.06 0.02 -0.26 -0.04 1.22 1.00 1zqiA1 ASP 226 H 0.10 0.33 0.31 -0.55 8.40 8.60 1zqiA1 ASP 226 HA 0.13 0.19 0.71 -0.75 4.63 4.91 1zqiA1 ASP 226 HB2 0.13 -0.08 -0.18 -0.04 2.71 2.54 1zqiA1 ASP 226 HB3 0.07 0.03 0.00 -0.04 2.70 2.76 1zqiA1 THR 227 H 0.15 0.29 0.11 -0.55 8.28 8.28 1zqiA1 THR 227 HA -0.02 0.12 0.96 -0.75 4.39 4.69 1zqiA1 THR 227 HB 0.12 0.03 0.01 -0.04 4.32 4.44 1zqiA1 THR 227 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1zqiA1 LEU 228 H -0.27 0.45 0.37 -0.55 8.37 8.38 1zqiA1 LEU 228 HA -0.20 0.06 0.65 -0.75 4.35 4.11 1zqiA1 LEU 228 HB2 -0.32 0.21 0.04 -0.04 1.64 1.53 1zqiA1 LEU 228 HB3 -0.45 -0.04 -0.02 -0.04 1.64 1.10 1zqiA1 LEU 228 HG -0.82 -0.03 -0.03 -0.04 1.64 0.73 1zqiA1 LEU 228 HD13 -0.11 -0.01 -0.22 -0.04 0.93 0.55 1zqiA1 LEU 228 HD23 -0.21 0.03 -0.16 -0.04 0.89 0.51 1zqiA1 SER 229 H -0.34 0.44 0.29 -0.55 8.46 8.30 1zqiA1 SER 229 HA -0.05 0.11 0.60 -0.75 4.49 4.40 1zqiA1 SER 229 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1zqiA1 SER 229 HB3 -0.08 0.05 -0.54 -0.04 3.93 3.32 1zqiA1 LYS 230 H -0.01 0.22 0.11 -0.55 8.42 8.19 1zqiA1 LYS 230 HA 0.05 0.22 1.46 -0.75 4.32 5.30 1zqiA1 LYS 230 HB2 0.14 -0.05 -0.05 -0.04 1.87 1.87 1zqiA1 LYS 230 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 1zqiA1 LYS 230 HG2 0.15 0.18 -0.05 -0.04 1.46 1.70 1zqiA1 LYS 230 HG3 0.40 -0.04 -0.01 -0.04 1.46 1.77 1zqiA1 LYS 230 HD2 -0.40 0.00 -0.13 -0.04 1.69 1.13 1zqiA1 LYS 230 HD3 -0.27 -0.02 -0.08 -0.04 1.68 1.27 1zqiA1 LYS 230 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1zqiA1 LYS 230 HE3 -0.19 0.00 -0.05 -0.04 2.99 2.71 1zqiA1 GLY 231 H 0.10 0.55 0.25 -0.55 8.43 8.79 1zqiA1 GLY 231 HA2 0.08 0.26 1.00 -0.51 4.01 4.85 1zqiA1 GLY 231 HA3 0.08 -0.02 0.41 -0.51 4.01 3.96 1zqiA1 GLU 232 H 0.09 0.18 0.16 -0.55 8.60 8.48 1zqiA1 GLU 232 HA 0.17 0.28 0.81 -0.75 4.29 4.80 1zqiA1 GLU 232 HB2 -0.08 -0.06 0.24 -0.04 2.09 2.15 1zqiA1 GLU 232 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 1zqiA1 GLU 232 HG2 0.04 -0.05 0.07 -0.04 2.34 2.37 1zqiA1 GLU 232 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 1zqiA1 THR 233 H 0.08 -0.14 -0.21 -0.55 8.28 7.46 1zqiA1 THR 233 HA -0.01 0.14 0.66 -0.75 4.39 4.42 1zqiA1 THR 233 HB 0.07 0.12 0.11 -0.04 4.32 4.58 1zqiA1 THR 233 HG23 -0.00 -0.03 -0.33 -0.04 1.22 0.82 1zqiA1 LYS 234 H 0.10 -0.06 -0.05 -0.55 8.42 7.85 1zqiA1 LYS 234 HA 0.11 0.29 0.87 -0.75 4.32 4.83 1zqiA1 LYS 234 HB2 0.09 0.08 -0.23 -0.04 1.87 1.77 1zqiA1 LYS 234 HB3 0.06 -0.09 0.06 -0.04 1.79 1.78 1zqiA1 LYS 234 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 1zqiA1 LYS 234 HG3 0.07 0.07 -0.01 -0.04 1.46 1.55 1zqiA1 LYS 234 HD2 0.09 0.02 -0.06 -0.04 1.69 1.70 1zqiA1 LYS 234 HD3 0.06 -0.06 -0.07 -0.04 1.68 1.57 1zqiA1 LYS 234 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 1zqiA1 LYS 234 HE3 0.07 0.02 -0.08 -0.04 2.99 2.96 1zqiA1 PHE 235 H 0.22 0.75 0.37 -0.55 8.34 9.13 1zqiA1 PHE 235 HA 0.01 0.19 1.12 -0.75 4.62 5.18 1zqiA1 PHE 235 HB2 0.02 0.00 0.03 -0.04 3.15 3.15 1zqiA1 PHE 235 HB3 0.01 0.05 0.20 -0.04 3.06 3.27 1zqiA1 PHE 235 HD2 -0.02 -0.11 -0.08 -0.04 7.28 7.03 1zqiA1 PHE 235 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1zqiA1 PHE 235 HZ -0.04 0.09 0.00 -0.04 7.32 7.33 1zqiA1 MET 236 H -0.71 0.63 0.37 -0.55 8.47 8.21 1zqiA1 MET 236 HA -0.29 0.18 0.98 -0.75 4.52 4.64 1zqiA1 MET 236 HB2 -0.20 -0.00 0.03 -0.04 2.15 1.93 1zqiA1 MET 236 HB3 -0.28 -0.09 0.13 -0.04 2.03 1.76 1zqiA1 MET 236 HG2 -0.15 0.05 -0.02 -0.04 2.63 2.47 1zqiA1 MET 236 HG3 -0.12 0.03 0.03 -0.04 2.56 2.45 1zqiA1 MET 236 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.93 1zqiA1 GLY 237 H -0.23 0.94 0.38 -0.55 8.43 8.96 1zqiA1 GLY 237 HA2 -0.28 -0.09 0.93 -0.51 4.01 4.07 1zqiA1 GLY 237 HA3 -0.02 0.08 0.47 -0.51 4.01 4.03 1zqiA1 VAL 238 H 0.07 0.48 0.31 -0.55 8.24 8.55 1zqiA1 VAL 238 HA -0.02 0.33 0.79 -0.75 4.13 4.48 1zqiA1 VAL 238 HB 0.13 -0.14 0.04 -0.04 2.12 2.12 1zqiA1 VAL 238 HG13 0.15 0.03 -0.14 -0.04 0.97 0.97 1zqiA1 VAL 238 HG23 0.27 -0.00 -0.30 -0.04 0.95 0.88 1zqiA1 CYS 239 H -0.14 0.62 0.38 -0.55 8.50 8.81 1zqiA1 CYS 239 HA -0.31 0.13 0.97 -0.75 4.58 4.61 1zqiA1 CYS 239 HB2 -1.79 0.15 0.06 -0.04 2.97 1.34 1zqiA1 CYS 239 HB3 -0.76 -0.12 -0.14 -0.04 2.97 1.90 1zqiA1 GLN 240 H -0.42 0.65 0.24 -0.55 8.47 8.40 1zqiA1 GLN 240 HA -0.21 0.12 0.76 -0.75 4.36 4.27 1zqiA1 GLN 240 HB2 -0.35 -0.10 -0.27 -0.04 2.15 1.38 1zqiA1 GLN 240 HB3 -0.12 0.04 -0.13 -0.04 2.02 1.77 1zqiA1 GLN 240 HG2 -0.10 0.01 -0.11 -0.04 2.40 2.17 1zqiA1 GLN 240 HG3 -0.48 0.09 -0.26 -0.04 2.39 1.70 1zqiA1 GLN 240 HE21 -0.03 -0.18 -0.01 -0.04 6.97 6.71 1zqiA1 GLN 240 HE22 -0.22 1.26 0.17 -0.04 7.69 8.86 1zqiA1 LEU 241 H -0.12 0.11 0.07 -0.55 8.37 7.89 1zqiA1 LEU 241 HA 0.04 0.09 0.45 -0.75 4.35 4.18 1zqiA1 LEU 241 HB2 -1.19 -0.06 0.04 -0.04 1.64 0.40 1zqiA1 LEU 241 HB3 -0.45 0.09 -0.04 -0.04 1.64 1.20 1zqiA1 LEU 241 HG -0.16 -0.06 -0.00 -0.04 1.64 1.38 1zqiA1 LEU 241 HD13 -0.49 0.01 0.00 -0.04 0.93 0.41 1zqiA1 LEU 241 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.64 1zqiA1 PRO 242 HA 0.08 0.04 0.39 -0.51 4.44 4.44 1zqiA1 PRO 242 HB2 0.06 -0.03 -0.06 -0.04 2.28 2.21 1zqiA1 PRO 242 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1zqiA1 PRO 242 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 1zqiA1 PRO 242 HG3 0.06 0.12 0.10 -0.04 2.03 2.28 1zqiA1 PRO 242 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.82 1zqiA1 PRO 242 HD3 0.10 0.24 0.28 -0.04 3.65 4.23 1zqiA1 SER 243 H 0.08 0.12 0.24 -0.55 8.46 8.35 1zqiA1 SER 243 HA 0.17 0.05 0.75 -0.75 4.49 4.70 1zqiA1 SER 243 HB2 0.03 0.01 0.20 -0.04 3.95 4.15 1zqiA1 SER 243 HB3 -0.00 0.03 0.22 -0.04 3.93 4.14 1zqiA1 LYS 244 H 0.10 0.19 0.23 -0.55 8.42 8.39 1zqiA1 LYS 244 HA 0.06 0.09 0.25 -0.75 4.32 3.97 1zqiA1 LYS 244 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1zqiA1 LYS 244 HB3 0.04 -0.08 0.19 -0.04 1.79 1.89 1zqiA1 LYS 244 HG2 0.20 0.09 0.17 -0.04 1.46 1.89 1zqiA1 LYS 244 HG3 0.06 -0.00 0.07 -0.04 1.46 1.54 1zqiA1 LYS 244 HD2 0.07 -0.04 0.03 -0.04 1.69 1.72 1zqiA1 LYS 244 HD3 0.09 0.02 0.03 -0.04 1.68 1.78 1zqiA1 LYS 244 HE2 0.32 0.09 0.01 -0.04 2.99 3.37 1zqiA1 LYS 244 HE3 0.20 -0.03 0.01 -0.04 2.99 3.13 1zqiA1 ASN 245 H 0.01 0.17 0.06 -0.55 8.53 8.23 1zqiA1 ASN 245 HA 0.01 0.21 0.81 -0.75 4.76 5.04 1zqiA1 ASN 245 HB2 0.01 -0.00 0.20 -0.04 2.88 3.04 1zqiA1 ASN 245 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1zqiA1 ASN 245 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1zqiA1 ASN 245 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1zqiA1 ASP 246 H 0.00 0.25 -0.97 -0.55 8.40 7.14 1zqiA1 ASP 246 HA -0.01 0.02 0.13 -0.75 4.63 4.01 1zqiA1 ASP 246 HB2 -0.00 0.15 -0.42 -0.04 2.71 2.40 1zqiA1 ASP 246 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1zqiA1 GLU 247 H -0.02 0.15 0.05 -0.55 8.60 8.24 1zqiA1 GLU 247 HA -0.02 0.01 0.33 -0.75 4.29 3.86 1zqiA1 GLU 247 HB2 -0.02 0.31 0.08 -0.04 2.09 2.41 1zqiA1 GLU 247 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.04 1zqiA1 GLU 247 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1zqiA1 GLU 247 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1zqiA1 LYS 248 H -0.05 0.00 -1.06 -0.55 8.42 6.76 1zqiA1 LYS 248 HA -0.10 0.08 0.58 -0.75 4.32 4.13 1zqiA1 LYS 248 HB2 -0.18 0.05 0.04 -0.04 1.87 1.73 1zqiA1 LYS 248 HB3 -0.10 0.08 -0.25 -0.04 1.79 1.49 1zqiA1 LYS 248 HG2 -0.25 -0.07 0.03 -0.04 1.46 1.14 1zqiA1 LYS 248 HG3 -0.21 0.00 -0.05 -0.04 1.46 1.16 1zqiA1 LYS 248 HD2 -0.06 0.22 -0.10 -0.04 1.69 1.70 1zqiA1 LYS 248 HD3 -0.06 -0.11 -0.01 -0.04 1.68 1.47 1zqiA1 LYS 248 HE2 -0.06 0.02 -0.09 -0.04 2.99 2.82 1zqiA1 LYS 248 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.92 1zqiA1 GLU 249 H -0.09 0.16 0.05 -0.55 8.60 8.17 1zqiA1 GLU 249 HA -0.06 0.09 0.82 -0.75 4.29 4.39 1zqiA1 GLU 249 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.08 1zqiA1 GLU 249 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1zqiA1 GLU 249 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 1zqiA1 GLU 249 HG3 0.01 -0.04 0.10 -0.04 2.34 2.38 1zqiA1 TYR 250 H 0.13 0.20 0.12 -0.55 8.29 8.19 1zqiA1 TYR 250 HA -0.03 0.30 1.19 -0.75 4.56 5.26 1zqiA1 TYR 250 HB2 -0.06 0.25 0.14 -0.04 3.06 3.34 1zqiA1 TYR 250 HB3 -0.06 0.05 0.07 -0.04 2.98 3.00 1zqiA1 TYR 250 HD2 -0.02 0.12 -0.14 -0.04 7.15 7.07 1zqiA1 TYR 250 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1zqiA1 PRO 251 HA 0.05 -0.02 0.44 -0.51 4.44 4.41 1zqiA1 PRO 251 HB2 0.05 0.18 -0.14 -0.04 2.28 2.34 1zqiA1 PRO 251 HB3 0.06 -0.04 0.13 -0.04 2.02 2.13 1zqiA1 PRO 251 HG2 0.09 0.03 0.07 -0.04 2.03 2.19 1zqiA1 PRO 251 HG3 0.06 0.02 0.09 -0.04 2.03 2.17 1zqiA1 PRO 251 HD2 0.30 0.04 0.25 -0.04 3.68 4.23 1zqiA1 PRO 251 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 1zqiA1 HIS 252 H 0.11 0.02 0.20 -0.55 8.41 8.19 1zqiA1 HIS 252 HA -0.16 0.22 0.61 -0.75 4.63 4.55 1zqiA1 HIS 252 HB2 -0.75 -0.08 0.14 -0.04 3.26 2.53 1zqiA1 HIS 252 HB3 -0.68 -0.02 -0.06 -0.04 3.20 2.40 1zqiA1 HIS 252 HD2 -0.30 -0.06 -0.16 -0.04 6.97 6.41 1zqiA1 HIS 252 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1zqiA1 ARG 253 H -0.08 0.61 0.39 -0.55 8.46 8.82 1zqiA1 ARG 253 HA 0.01 0.25 0.87 -0.75 4.34 4.72 1zqiA1 ARG 253 HB2 -0.08 -0.02 0.00 -0.04 1.90 1.76 1zqiA1 ARG 253 HB3 -0.08 -0.04 -0.02 -0.04 1.80 1.61 1zqiA1 ARG 253 HG2 -0.04 -0.04 -0.09 -0.04 1.67 1.46 1zqiA1 ARG 253 HG3 0.00 0.20 -0.13 -0.04 1.67 1.70 1zqiA1 ARG 253 HD2 -0.02 0.27 -0.16 -0.04 3.22 3.26 1zqiA1 ARG 253 HD3 -0.04 -0.14 -0.09 -0.04 3.22 2.91 1zqiA1 ARG 254 H -0.25 0.29 0.22 -0.55 8.46 8.18 1zqiA1 ARG 254 HA -0.27 0.21 0.81 -0.75 4.34 4.33 1zqiA1 ARG 254 HB2 -0.29 0.04 0.25 -0.04 1.90 1.86 1zqiA1 ARG 254 HB3 -0.27 -0.04 -0.08 -0.04 1.80 1.38 1zqiA1 ARG 254 HG2 -1.34 0.01 0.04 -0.04 1.67 0.34 1zqiA1 ARG 254 HG3 -0.58 0.05 0.04 -0.04 1.67 1.14 1zqiA1 ARG 254 HD2 -0.47 0.18 0.07 -0.04 3.22 2.96 1zqiA1 ARG 254 HD3 -0.80 -0.03 -0.05 -0.04 3.22 2.30 1zqiA1 ILE 255 H -0.10 0.47 0.11 -0.55 8.25 8.18 1zqiA1 ILE 255 HA -0.05 0.28 1.15 -0.75 4.18 4.81 1zqiA1 ILE 255 HB -0.05 0.02 -0.32 -0.04 1.89 1.50 1zqiA1 ILE 255 HG12 0.08 0.00 -0.22 -0.04 1.49 1.31 1zqiA1 ILE 255 HG13 0.03 0.03 -0.01 -0.04 1.21 1.22 1zqiA1 ILE 255 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.69 1zqiA1 ILE 255 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.77 1zqiA1 ASP 256 H -0.00 0.63 0.33 -0.55 8.40 8.81 1zqiA1 ASP 256 HA 0.05 0.20 1.26 -0.75 4.63 5.39 1zqiA1 ASP 256 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.67 1zqiA1 ASP 256 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.66 1zqiA1 ILE 257 H 0.30 0.47 0.29 -0.55 8.25 8.77 1zqiA1 ILE 257 HA 0.07 0.30 1.02 -0.75 4.18 4.83 1zqiA1 ILE 257 HB 0.11 -0.06 0.08 -0.04 1.89 1.98 1zqiA1 ILE 257 HG12 0.03 0.03 -0.15 -0.04 1.49 1.37 1zqiA1 ILE 257 HG13 0.15 -0.07 -0.26 -0.04 1.21 0.98 1zqiA1 ILE 257 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1zqiA1 ILE 257 HD13 -0.24 0.00 -0.13 -0.04 0.88 0.48 1zqiA1 ARG 258 H 0.09 0.43 0.29 -0.55 8.46 8.72 1zqiA1 ARG 258 HA 0.11 0.13 1.10 -0.75 4.34 4.92 1zqiA1 ARG 258 HB2 0.14 0.15 0.12 -0.04 1.90 2.27 1zqiA1 ARG 258 HB3 0.11 -0.06 -0.11 -0.04 1.80 1.70 1zqiA1 ARG 258 HG2 0.13 -0.06 0.22 -0.04 1.67 1.92 1zqiA1 ARG 258 HG3 0.21 0.04 -0.03 -0.04 1.67 1.85 1zqiA1 ARG 258 HD2 0.04 -0.02 -0.26 -0.04 3.22 2.95 1zqiA1 ARG 258 HD3 0.08 -0.02 -0.18 -0.04 3.22 3.06 1zqiA1 LEU 259 H 0.06 0.31 0.16 -0.55 8.37 8.36 1zqiA1 LEU 259 HA 0.07 0.05 0.45 -0.75 4.35 4.17 1zqiA1 LEU 259 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.50 1zqiA1 LEU 259 HB3 -0.18 -0.00 0.02 -0.04 1.64 1.44 1zqiA1 LEU 259 HG -0.57 -0.01 -0.11 -0.04 1.64 0.91 1zqiA1 LEU 259 HD13 0.07 0.03 -0.13 -0.04 0.93 0.86 1zqiA1 LEU 259 HD23 -0.21 0.00 -0.20 -0.04 0.89 0.45 1zqiA1 ILE 260 H 0.22 0.13 0.17 -0.55 8.25 8.22 1zqiA1 ILE 260 HA 0.39 0.19 0.82 -0.75 4.18 4.83 1zqiA1 ILE 260 HB 0.36 0.01 -0.02 -0.04 1.89 2.20 1zqiA1 ILE 260 HG12 0.21 0.07 -0.70 -0.04 1.49 1.04 1zqiA1 ILE 260 HG13 0.17 -0.13 -0.13 -0.04 1.21 1.08 1zqiA1 ILE 260 HG23 0.19 0.01 -0.14 -0.04 0.93 0.94 1zqiA1 ILE 260 HD13 0.20 0.02 0.05 -0.04 0.88 1.10 1zqiA1 PRO 261 HA -0.42 0.25 0.18 -0.51 4.44 3.94 1zqiA1 PRO 261 HB2 -0.11 -0.10 0.17 -0.04 2.28 2.20 1zqiA1 PRO 261 HB3 -0.46 -0.14 0.04 -0.04 2.02 1.42 1zqiA1 PRO 261 HG2 -0.03 0.07 0.10 -0.04 2.03 2.14 1zqiA1 PRO 261 HG3 -0.18 0.10 0.01 -0.04 2.03 1.92 1zqiA1 PRO 261 HD2 0.22 0.19 0.21 -0.04 3.68 4.25 1zqiA1 PRO 261 HD3 0.44 0.15 0.03 -0.04 3.65 4.22 1zqiA1 LYS 262 H 0.12 1.07 0.71 -0.55 8.42 9.76 1zqiA1 LYS 262 HA 0.06 -0.01 0.40 -0.75 4.32 4.02 1zqiA1 LYS 262 HB2 0.01 0.01 -0.12 -0.04 1.87 1.72 1zqiA1 LYS 262 HB3 0.01 0.03 0.20 -0.04 1.79 1.99 1zqiA1 LYS 262 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.37 1zqiA1 LYS 262 HG3 0.05 -0.02 -0.25 -0.04 1.46 1.20 1zqiA1 LYS 262 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.55 1zqiA1 LYS 262 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1zqiA1 LYS 262 HE2 0.17 -0.06 0.08 -0.04 2.99 3.14 1zqiA1 LYS 262 HE3 0.12 0.02 0.02 -0.04 2.99 3.11 1zqiA1 ASP 263 H -0.03 -0.04 -0.42 -0.55 8.40 7.36 1zqiA1 ASP 263 HA 0.06 0.23 0.74 -0.75 4.63 4.90 1zqiA1 ASP 263 HB2 0.02 0.07 0.20 -0.04 2.71 2.96 1zqiA1 ASP 263 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.72 1zqiA1 GLN 264 H 0.07 0.85 -0.15 -0.55 8.47 8.70 1zqiA1 GLN 264 HA 0.08 0.26 0.98 -0.75 4.36 4.92 1zqiA1 GLN 264 HB2 0.13 -0.07 0.31 -0.04 2.15 2.48 1zqiA1 GLN 264 HB3 0.08 0.40 0.37 -0.04 2.02 2.82 1zqiA1 GLN 264 HG2 0.00 -0.13 -0.45 -0.04 2.40 1.78 1zqiA1 GLN 264 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1zqiA1 GLN 264 HE21 0.03 -0.12 -0.06 -0.04 6.97 6.77 1zqiA1 GLN 264 HE22 0.06 0.31 0.07 -0.04 7.69 8.09 1zqiA1 TYR 265 H 0.15 0.23 -0.08 -0.55 8.29 8.04 1zqiA1 TYR 265 HA -0.09 0.08 0.29 -0.75 4.56 4.08 1zqiA1 TYR 265 HB2 -0.16 0.07 0.09 -0.04 3.06 3.02 1zqiA1 TYR 265 HB3 -0.74 -0.08 0.11 -0.04 2.98 2.23 1zqiA1 TYR 265 HD2 -0.75 -0.01 -0.17 -0.04 7.15 6.18 1zqiA1 TYR 265 HE2 0.01 0.00 -0.47 -0.04 6.85 6.35 1zqiA1 TYR 266 H -0.68 0.22 -0.11 -0.55 8.29 7.18 1zqiA1 TYR 266 HA 0.01 -0.01 0.18 -0.75 4.56 3.98 1zqiA1 TYR 266 HB2 0.03 0.08 -0.31 -0.04 3.06 2.82 1zqiA1 TYR 266 HB3 0.04 -0.07 -0.20 -0.04 2.98 2.72 1zqiA1 TYR 266 HD2 0.13 0.07 -0.17 -0.04 7.15 7.13 1zqiA1 TYR 266 HE2 0.18 0.07 -0.04 -0.04 6.85 7.02 1zqiA1 CYS 267 H 0.04 0.33 -0.62 -0.55 8.50 7.69 1zqiA1 CYS 267 HA 0.00 0.06 0.47 -0.75 4.58 4.37 1zqiA1 CYS 267 HB2 -0.04 0.23 -0.22 -0.04 2.97 2.90 1zqiA1 CYS 267 HB3 -0.09 -0.02 -0.31 -0.04 2.97 2.51 1zqiA1 GLY 268 H -0.07 0.64 0.25 -0.55 8.43 8.70 1zqiA1 GLY 268 HA2 -0.22 0.04 0.56 -0.51 4.01 3.88 1zqiA1 GLY 268 HA3 -0.11 0.09 0.39 -0.51 4.01 3.87 1zqiA1 VAL 269 H -0.16 0.54 -0.17 -0.55 8.24 7.89 1zqiA1 VAL 269 HA -0.00 0.03 0.28 -0.75 4.13 3.69 1zqiA1 VAL 269 HB -0.08 -0.04 -0.17 -0.04 2.12 1.79 1zqiA1 VAL 269 HG13 0.09 0.01 -0.30 -0.04 0.97 0.73 1zqiA1 VAL 269 HG23 -0.70 0.01 -0.20 -0.04 0.95 0.02 1zqiA1 LEU 270 H 0.05 0.25 -0.71 -0.55 8.37 7.42 1zqiA1 LEU 270 HA 0.15 0.02 0.29 -0.75 4.35 4.06 1zqiA1 LEU 270 HB2 0.07 0.16 0.19 -0.04 1.64 2.02 1zqiA1 LEU 270 HB3 0.06 0.09 0.08 -0.04 1.64 1.84 1zqiA1 LEU 270 HG 0.11 0.01 -0.34 -0.04 1.64 1.38 1zqiA1 LEU 270 HD13 0.32 -0.01 0.03 -0.04 0.93 1.23 1zqiA1 LEU 270 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1zqiA1 TYR 271 H 0.16 0.47 -0.29 -0.55 8.29 8.08 1zqiA1 TYR 271 HA -0.02 0.04 0.43 -0.75 4.56 4.25 1zqiA1 TYR 271 HB2 -0.17 0.06 0.09 -0.04 3.06 3.00 1zqiA1 TYR 271 HB3 -0.23 0.13 0.26 -0.04 2.98 3.10 1zqiA1 TYR 271 HD2 -0.49 0.05 -0.00 -0.04 7.15 6.67 1zqiA1 TYR 271 HE2 -0.44 0.00 -0.03 -0.04 6.85 6.34 1zqiA1 PHE 272 H 0.20 0.72 -0.00 -0.55 8.34 8.70 1zqiA1 PHE 272 HA -0.24 0.02 0.43 -0.75 4.62 4.07 1zqiA1 PHE 272 HB2 0.06 0.29 0.12 -0.04 3.15 3.58 1zqiA1 PHE 272 HB3 0.02 -0.11 0.00 -0.04 3.06 2.93 1zqiA1 PHE 272 HD2 -0.00 -0.00 -0.00 -0.04 7.28 7.23 1zqiA1 PHE 272 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.42 1zqiA1 PHE 272 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.34 1zqiA1 THR 273 H 0.10 0.32 -0.73 -0.55 8.28 7.42 1zqiA1 THR 273 HA 0.08 -0.23 0.64 -0.75 4.39 4.12 1zqiA1 THR 273 HB 0.13 0.34 0.07 -0.04 4.32 4.81 1zqiA1 THR 273 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 1zqiA1 GLY 274 H -0.02 0.35 -0.39 -0.55 8.43 7.82 1zqiA1 GLY 274 HA2 0.00 0.09 0.11 -0.51 4.01 3.70 1zqiA1 GLY 274 HA3 0.04 -0.21 0.22 -0.51 4.01 3.54 1zqiA1 SER 275 H 0.20 0.36 0.13 -0.55 8.46 8.61 1zqiA1 SER 275 HA 0.06 0.11 0.37 -0.75 4.49 4.26 1zqiA1 SER 275 HB2 0.06 -0.11 0.22 -0.04 3.95 4.07 1zqiA1 SER 275 HB3 0.06 0.13 0.19 -0.04 3.93 4.28 1zqiA1 ASP 276 H 0.03 0.19 0.17 -0.55 8.40 8.25 1zqiA1 ASP 276 HA -0.01 0.11 0.42 -0.75 4.63 4.40 1zqiA1 ASP 276 HB2 0.03 -0.01 0.18 -0.04 2.71 2.88 1zqiA1 ASP 276 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 1zqiA1 ILE 277 H 0.07 0.10 -0.15 -0.55 8.25 7.72 1zqiA1 ILE 277 HA 0.06 0.13 0.57 -0.75 4.18 4.18 1zqiA1 ILE 277 HB 0.07 0.02 0.11 -0.04 1.89 2.05 1zqiA1 ILE 277 HG12 0.13 0.12 -0.21 -0.04 1.49 1.49 1zqiA1 ILE 277 HG13 0.08 0.01 -0.01 -0.04 1.21 1.25 1zqiA1 ILE 277 HG23 0.05 -0.00 0.03 -0.04 0.93 0.96 1zqiA1 ILE 277 HD13 0.07 -0.03 0.11 -0.04 0.88 0.99 1zqiA1 PHE 278 H 0.24 0.11 -0.18 -0.55 8.34 7.95 1zqiA1 PHE 278 HA 0.11 0.12 0.31 -0.75 4.62 4.41 1zqiA1 PHE 278 HB2 0.06 0.26 -0.02 -0.04 3.15 3.41 1zqiA1 PHE 278 HB3 0.06 0.05 -0.14 -0.04 3.06 2.99 1zqiA1 PHE 278 HD2 0.13 0.15 -0.08 -0.04 7.28 7.44 1zqiA1 PHE 278 HE2 0.24 0.01 -0.04 -0.04 7.38 7.55 1zqiA1 PHE 278 HZ 0.77 -0.03 -0.04 -0.04 7.32 7.98 1zqiA1 ASN 279 H 0.08 0.54 -0.45 -0.55 8.53 8.16 1zqiA1 ASN 279 HA -0.35 0.07 0.37 -0.75 4.76 4.10 1zqiA1 ASN 279 HB2 -0.02 0.18 0.10 -0.04 2.88 3.10 1zqiA1 ASN 279 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.64 1zqiA1 ASN 279 HD21 0.04 0.07 -0.13 -0.04 7.03 6.97 1zqiA1 ASN 279 HD22 -0.14 -0.05 -0.19 -0.04 7.74 7.32 1zqiA1 LYS 280 H -0.02 0.47 0.01 -0.55 8.42 8.34 1zqiA1 LYS 280 HA -0.03 -0.01 0.37 -0.75 4.32 3.89 1zqiA1 LYS 280 HB2 0.02 0.08 0.23 -0.04 1.87 2.15 1zqiA1 LYS 280 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1zqiA1 LYS 280 HG2 0.01 -0.07 0.08 -0.04 1.46 1.45 1zqiA1 LYS 280 HG3 0.01 0.34 0.20 -0.04 1.46 1.98 1zqiA1 LYS 280 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1zqiA1 LYS 280 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1zqiA1 LYS 280 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1zqiA1 LYS 280 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1zqiA1 ASN 281 H 0.02 0.76 -0.25 -0.55 8.53 8.51 1zqiA1 ASN 281 HA 0.04 -0.01 0.42 -0.75 4.76 4.45 1zqiA1 ASN 281 HB2 0.17 0.22 0.08 -0.04 2.88 3.31 1zqiA1 ASN 281 HB3 0.22 -0.05 -0.01 -0.04 2.79 2.92 1zqiA1 ASN 281 HD21 0.08 -0.03 -0.01 -0.04 7.03 7.03 1zqiA1 ASN 281 HD22 0.12 -0.02 0.02 -0.04 7.74 7.83 1zqiA1 MET 282 H -0.22 0.69 -0.10 -0.55 8.47 8.30 1zqiA1 MET 282 HA -0.75 0.00 0.39 -0.75 4.52 3.41 1zqiA1 MET 282 HB2 -0.22 -0.01 0.10 -0.04 2.15 1.97 1zqiA1 MET 282 HB3 -0.52 0.08 0.18 -0.04 2.03 1.74 1zqiA1 MET 282 HG2 -0.38 -0.03 -0.43 -0.04 2.63 1.74 1zqiA1 MET 282 HG3 -0.74 -0.04 -0.08 -0.04 2.56 1.66 1zqiA1 MET 282 HE3 -0.32 0.01 -0.10 -0.04 2.10 1.64 1zqiA1 ARG 283 H -0.20 0.88 -0.15 -0.55 8.46 8.43 1zqiA1 ARG 283 HA -0.16 -0.06 0.35 -0.75 4.34 3.71 1zqiA1 ARG 283 HB2 -0.08 0.17 0.16 -0.04 1.90 2.10 1zqiA1 ARG 283 HB3 -0.07 -0.05 -0.03 -0.04 1.80 1.60 1zqiA1 ARG 283 HG2 -0.10 -0.11 -0.09 -0.04 1.67 1.33 1zqiA1 ARG 283 HG3 -0.12 0.15 -0.09 -0.04 1.67 1.57 1zqiA1 ARG 283 HD2 -0.02 -0.04 -0.22 -0.04 3.22 2.90 1zqiA1 ARG 283 HD3 -0.04 0.03 -0.08 -0.04 3.22 3.09 1zqiA1 ALA 284 H -0.07 0.74 -0.01 -0.55 8.40 8.51 1zqiA1 ALA 284 HA -0.05 -0.03 0.40 -0.75 4.34 3.91 1zqiA1 ALA 284 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1zqiA1 HIS 285 H -0.09 0.46 -0.35 -0.55 8.41 7.88 1zqiA1 HIS 285 HA -0.13 -0.03 0.53 -0.75 4.63 4.24 1zqiA1 HIS 285 HB2 -0.22 -0.05 0.11 -0.04 3.26 3.06 1zqiA1 HIS 285 HB3 -0.71 0.22 0.18 -0.04 3.20 2.84 1zqiA1 HIS 285 HD2 -0.69 -0.01 -0.20 -0.04 6.97 6.02 1zqiA1 HIS 285 HE1 0.05 -0.04 0.03 -0.04 7.75 7.75 1zqiA1 ALA 286 H -0.18 0.48 -0.05 -0.55 8.40 8.09 1zqiA1 ALA 286 HA -0.08 0.07 0.35 -0.75 4.34 3.93 1zqiA1 ALA 286 HB3 -0.06 -0.01 -0.10 -0.04 1.41 1.20 1zqiA1 LEU 287 H -0.11 0.32 -0.47 -0.55 8.37 7.57 1zqiA1 LEU 287 HA -0.07 0.28 0.47 -0.75 4.35 4.28 1zqiA1 LEU 287 HB2 -0.07 0.23 0.19 -0.04 1.64 1.94 1zqiA1 LEU 287 HB3 -0.08 -0.05 -0.00 -0.04 1.64 1.47 1zqiA1 LEU 287 HG -0.05 -0.08 0.05 -0.04 1.64 1.51 1zqiA1 LEU 287 HD13 -0.06 0.11 0.15 -0.04 0.93 1.09 1zqiA1 LEU 287 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.82 1zqiA1 GLU 288 H -0.18 0.27 -0.08 -0.55 8.60 8.07 1zqiA1 GLU 288 HA -0.12 0.03 0.54 -0.75 4.29 3.99 1zqiA1 GLU 288 HB2 -0.32 0.11 0.22 -0.04 2.09 2.05 1zqiA1 GLU 288 HB3 -0.13 -0.05 0.07 -0.04 1.99 1.84 1zqiA1 GLU 288 HG2 -0.10 0.08 0.13 -0.04 2.34 2.40 1zqiA1 GLU 288 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.24 1zqiA1 LYS 289 H -0.39 0.67 0.03 -0.55 8.42 8.18 1zqiA1 LYS 289 HA -0.13 -0.01 0.31 -0.75 4.32 3.74 1zqiA1 LYS 289 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.81 1zqiA1 LYS 289 HB3 0.12 0.01 0.19 -0.04 1.79 2.07 1zqiA1 LYS 289 HG2 -1.17 0.01 0.06 -0.04 1.46 0.32 1zqiA1 LYS 289 HG3 0.04 0.12 0.01 -0.04 1.46 1.59 1zqiA1 LYS 289 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.53 1zqiA1 LYS 289 HD3 -0.22 -0.16 -0.42 -0.04 1.68 0.84 1zqiA1 LYS 289 HE2 -0.11 -0.07 -0.08 -0.04 2.99 2.69 1zqiA1 LYS 289 HE3 -0.31 0.02 0.02 -0.04 2.99 2.67 1zqiA1 GLY 290 H -0.19 0.28 -1.48 -0.55 8.43 6.50 1zqiA1 GLY 290 HA2 -0.28 0.02 0.29 -0.51 4.01 3.52 1zqiA1 GLY 290 HA3 -0.48 -0.04 0.48 -0.51 4.01 3.45 1zqiA1 PHE 291 H -0.10 0.71 0.19 -0.55 8.34 8.59 1zqiA1 PHE 291 HA -0.07 0.12 0.91 -0.75 4.62 4.83 1zqiA1 PHE 291 HB2 -0.10 -0.06 -0.18 -0.04 3.15 2.78 1zqiA1 PHE 291 HB3 -0.06 -0.20 -0.06 -0.04 3.06 2.70 1zqiA1 PHE 291 HD2 -0.08 -0.05 -0.37 -0.04 7.28 6.74 1zqiA1 PHE 291 HE2 -0.11 0.02 0.01 -0.04 7.38 7.27 1zqiA1 PHE 291 HZ -0.13 -0.10 0.02 -0.04 7.32 7.07 1zqiA1 THR 292 H 0.21 0.41 0.12 -0.55 8.28 8.48 1zqiA1 THR 292 HA 0.00 0.03 0.62 -0.75 4.39 4.29 1zqiA1 THR 292 HB -0.01 0.10 -0.23 -0.04 4.32 4.15 1zqiA1 THR 292 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1zqiA1 ILE 293 H -0.04 0.25 0.16 -0.55 8.25 8.07 1zqiA1 ILE 293 HA -0.06 0.33 0.97 -0.75 4.18 4.67 1zqiA1 ILE 293 HB -0.10 -0.03 -0.09 -0.04 1.89 1.63 1zqiA1 ILE 293 HG12 -0.07 -0.04 -0.10 -0.04 1.49 1.25 1zqiA1 ILE 293 HG13 -0.15 0.04 -0.11 -0.04 1.21 0.95 1zqiA1 ILE 293 HG23 -0.12 -0.01 -0.02 -0.04 0.93 0.74 1zqiA1 ILE 293 HD13 -0.10 0.04 -0.32 -0.04 0.88 0.47 1zqiA1 ASN 294 H -0.12 0.52 0.25 -0.55 8.53 8.63 1zqiA1 ASN 294 HA -0.21 0.06 0.44 -0.75 4.76 4.29 1zqiA1 ASN 294 HB2 -0.18 -0.01 0.09 -0.04 2.88 2.74 1zqiA1 ASN 294 HB3 -0.09 0.30 -0.26 -0.04 2.79 2.70 1zqiA1 ASN 294 HD21 0.01 -0.01 -0.16 -0.04 7.03 6.83 1zqiA1 ASN 294 HD22 -0.06 0.14 -0.15 -0.04 7.74 7.62 1zqiA1 GLU 295 H -0.72 0.17 0.10 -0.55 8.60 7.60 1zqiA1 GLU 295 HA -0.82 0.10 0.24 -0.75 4.29 3.05 1zqiA1 GLU 295 HB2 -1.23 0.04 0.04 -0.04 2.09 0.90 1zqiA1 GLU 295 HB3 -1.75 0.02 0.12 -0.04 1.99 0.34 1zqiA1 GLU 295 HG2 -1.38 0.01 -0.07 -0.04 2.34 0.86 1zqiA1 GLU 295 HG3 -0.71 0.03 -0.00 -0.04 2.34 1.62 1zqiA1 TYR 296 H -0.34 0.04 -0.37 -0.55 8.29 7.06 1zqiA1 TYR 296 HA -0.10 0.36 1.55 -0.75 4.56 5.61 1zqiA1 TYR 296 HB2 -0.07 -0.01 -0.11 -0.04 3.06 2.83 1zqiA1 TYR 296 HB3 -0.06 -0.02 0.10 -0.04 2.98 2.96 1zqiA1 TYR 296 HD2 -0.09 0.05 -0.10 -0.04 7.15 6.98 1zqiA1 TYR 296 HE2 -0.08 0.02 -0.07 -0.04 6.85 6.67 1zqiA1 THR 297 H -0.03 0.32 0.25 -0.55 8.28 8.27 1zqiA1 THR 297 HA 0.03 0.20 0.69 -0.75 4.39 4.56 1zqiA1 THR 297 HB 0.04 -0.12 0.08 -0.04 4.32 4.29 1zqiA1 THR 297 HG23 0.06 -0.01 -0.26 -0.04 1.22 0.98 1zqiA1 ILE 298 H 0.04 0.23 0.08 -0.55 8.25 8.05 1zqiA1 ILE 298 HA 0.01 0.47 0.94 -0.75 4.18 4.85 1zqiA1 ILE 298 HB -0.04 -0.02 -0.02 -0.04 1.89 1.77 1zqiA1 ILE 298 HG12 0.06 0.03 -0.33 -0.04 1.49 1.21 1zqiA1 ILE 298 HG13 -0.00 0.05 -0.22 -0.04 1.21 1.00 1zqiA1 ILE 298 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 1zqiA1 ILE 298 HD13 -0.29 -0.01 -0.15 -0.04 0.88 0.39 1zqiA1 ARG 299 H 0.06 0.49 0.20 -0.55 8.46 8.66 1zqiA1 ARG 299 HA 0.09 0.27 0.84 -0.75 4.34 4.78 1zqiA1 ARG 299 HB2 0.03 -0.02 -0.09 -0.04 1.90 1.77 1zqiA1 ARG 299 HB3 0.03 0.17 -0.35 -0.04 1.80 1.60 1zqiA1 ARG 299 HG2 0.03 -0.02 -0.65 -0.04 1.67 0.98 1zqiA1 ARG 299 HG3 0.04 -0.17 -0.49 -0.04 1.67 1.01 1zqiA1 ARG 299 HD2 0.01 -0.17 -0.05 -0.04 3.22 2.96 1zqiA1 ARG 299 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 1zqiA1 PRO 300 HA -0.12 0.25 0.66 -0.51 4.44 4.72 1zqiA1 PRO 300 HB2 -0.08 0.00 -0.07 -0.04 2.28 2.09 1zqiA1 PRO 300 HB3 -0.05 0.04 0.14 -0.04 2.02 2.10 1zqiA1 PRO 300 HG2 0.00 0.03 0.17 -0.04 2.03 2.19 1zqiA1 PRO 300 HG3 0.05 -0.03 0.13 -0.04 2.03 2.14 1zqiA1 PRO 300 HD2 0.04 0.17 0.09 -0.04 3.68 3.94 1zqiA1 PRO 300 HD3 0.10 0.08 0.27 -0.04 3.65 4.06 1zqiA1 LEU 301 H -0.31 0.64 0.10 -0.55 8.37 8.24 1zqiA1 LEU 301 HA -0.08 0.02 0.53 -0.75 4.35 4.06 1zqiA1 LEU 301 HB2 -0.18 0.05 -0.27 -0.04 1.64 1.20 1zqiA1 LEU 301 HB3 -0.13 -0.01 -0.18 -0.04 1.64 1.28 1zqiA1 LEU 301 HG -0.07 0.06 -0.06 -0.04 1.64 1.54 1zqiA1 LEU 301 HD13 -0.04 -0.05 -0.19 -0.04 0.93 0.60 1zqiA1 LEU 301 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.57 1zqiA1 GLY 302 H -0.06 0.14 -0.23 -0.55 8.43 7.73 1zqiA1 GLY 302 HA2 -0.07 0.14 0.79 -0.51 4.01 4.36 1zqiA1 GLY 302 HA3 -0.05 0.03 0.22 -0.51 4.01 3.69 1zqiA1 VAL 303 H -0.06 0.18 0.06 -0.55 8.24 7.88 1zqiA1 VAL 303 HA -0.05 0.15 0.25 -0.75 4.13 3.72 1zqiA1 VAL 303 HB -0.05 0.06 0.09 -0.04 2.12 2.18 1zqiA1 VAL 303 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 1zqiA1 VAL 303 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 1zqiA1 THR 304 H -0.03 0.07 -0.26 -0.55 8.28 7.50 1zqiA1 THR 304 HA -0.02 0.01 0.31 -0.75 4.39 3.93 1zqiA1 THR 304 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 1zqiA1 THR 304 HG23 -0.03 0.00 -0.04 -0.04 1.22 1.12 1zqiA1 GLY 305 H -0.03 0.30 -1.06 -0.55 8.43 7.09 1zqiA1 GLY 305 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1zqiA1 GLY 305 HA3 -0.02 0.04 0.71 -0.51 4.01 4.23 1zqiA1 VAL 306 H -0.03 0.14 -0.03 -0.55 8.24 7.77 1zqiA1 VAL 306 HA -0.04 0.25 0.97 -0.75 4.13 4.56 1zqiA1 VAL 306 HB -0.02 0.00 0.13 -0.04 2.12 2.19 1zqiA1 VAL 306 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1zqiA1 VAL 306 HG23 -0.02 -0.01 -0.34 -0.04 0.95 0.54 1zqiA1 ALA 307 H -0.03 0.35 0.21 -0.55 8.40 8.39 1zqiA1 ALA 307 HA -0.02 0.03 0.53 -0.75 4.34 4.12 1zqiA1 ALA 307 HB3 -0.04 0.06 -0.00 -0.04 1.41 1.38 1zqiA1 GLY 308 H -0.02 0.12 0.12 -0.55 8.43 8.11 1zqiA1 GLY 308 HA2 -0.00 0.15 0.71 -0.51 4.01 4.36 1zqiA1 GLY 308 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.73 1zqiA1 GLU 309 H 0.00 0.04 0.10 -0.55 8.60 8.20 1zqiA1 GLU 309 HA 0.01 0.02 0.48 -0.75 4.29 4.04 1zqiA1 GLU 309 HB2 -0.00 0.14 -0.13 -0.04 2.09 2.05 1zqiA1 GLU 309 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1zqiA1 GLU 309 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1zqiA1 GLU 309 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 1zqiA1 PRO 310 HA 0.04 0.08 0.28 -0.51 4.44 4.33 1zqiA1 PRO 310 HB2 0.02 0.00 0.16 -0.04 2.28 2.43 1zqiA1 PRO 310 HB3 0.03 0.04 0.05 -0.04 2.02 2.11 1zqiA1 PRO 310 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1zqiA1 PRO 310 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1zqiA1 PRO 310 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 1zqiA1 PRO 310 HD3 0.01 0.06 0.10 -0.04 3.65 3.78 1zqiA1 LEU 311 H 0.07 0.71 0.44 -0.55 8.37 9.04 1zqiA1 LEU 311 HA 0.04 0.09 0.55 -0.75 4.35 4.28 1zqiA1 LEU 311 HB2 0.09 0.05 0.17 -0.04 1.64 1.92 1zqiA1 LEU 311 HB3 0.11 -0.00 -0.00 -0.04 1.64 1.70 1zqiA1 LEU 311 HG -0.25 -0.05 0.06 -0.04 1.64 1.36 1zqiA1 LEU 311 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 1zqiA1 LEU 311 HD23 -0.05 0.01 0.02 -0.04 0.89 0.84 1zqiA1 PRO 312 HA 0.08 0.06 0.56 -0.51 4.44 4.64 1zqiA1 PRO 312 HB2 0.08 -0.04 0.01 -0.04 2.28 2.30 1zqiA1 PRO 312 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1zqiA1 PRO 312 HG2 0.06 -0.00 0.11 -0.04 2.03 2.16 1zqiA1 PRO 312 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1zqiA1 PRO 312 HD2 0.06 0.07 0.26 -0.04 3.68 4.03 1zqiA1 PRO 312 HD3 0.05 0.32 0.27 -0.04 3.65 4.24 1zqiA1 VAL 313 H 0.08 0.26 0.19 -0.55 8.24 8.22 1zqiA1 VAL 313 HA -0.06 0.07 0.88 -0.75 4.13 4.26 1zqiA1 VAL 313 HB 0.09 0.08 0.06 -0.04 2.12 2.31 1zqiA1 VAL 313 HG13 0.05 -0.03 -0.30 -0.04 0.97 0.64 1zqiA1 VAL 313 HG23 -0.06 0.08 -0.25 -0.04 0.95 0.68 1zqiA1 ASP 314 H -0.06 0.09 0.18 -0.55 8.40 8.06 1zqiA1 ASP 314 HA 0.07 0.24 0.85 -0.75 4.63 5.04 1zqiA1 ASP 314 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1zqiA1 ASP 314 HB3 -0.06 0.00 0.02 -0.04 2.70 2.63 1zqiA1 SER 315 H -0.21 0.09 0.16 -0.55 8.46 7.95 1zqiA1 SER 315 HA -1.28 0.20 0.39 -0.75 4.49 3.05 1zqiA1 SER 315 HB2 -0.33 0.30 0.14 -0.04 3.95 4.03 1zqiA1 SER 315 HB3 -0.16 -0.05 -0.01 -0.04 3.93 3.67 1zqiA1 GLU 316 H -0.14 0.28 0.12 -0.55 8.60 8.31 1zqiA1 GLU 316 HA 0.06 0.13 0.26 -0.75 4.29 3.99 1zqiA1 GLU 316 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1zqiA1 GLU 316 HB3 0.05 0.10 0.03 -0.04 1.99 2.14 1zqiA1 GLU 316 HG2 0.26 -0.03 0.03 -0.04 2.34 2.55 1zqiA1 GLU 316 HG3 0.21 -0.00 0.03 -0.04 2.34 2.53 1zqiA1 LYS 317 H -0.06 -0.05 -0.80 -0.55 8.42 6.95 1zqiA1 LYS 317 HA -0.03 0.12 0.45 -0.75 4.32 4.11 1zqiA1 LYS 317 HB2 0.13 0.04 0.00 -0.04 1.87 2.00 1zqiA1 LYS 317 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1zqiA1 LYS 317 HG2 0.06 0.04 -0.08 -0.04 1.46 1.44 1zqiA1 LYS 317 HG3 0.02 0.01 -0.41 -0.04 1.46 1.05 1zqiA1 LYS 317 HD2 0.13 -0.06 0.03 -0.04 1.69 1.75 1zqiA1 LYS 317 HD3 0.25 0.00 -0.01 -0.04 1.68 1.88 1zqiA1 LYS 317 HE2 0.10 0.01 -0.03 -0.04 2.99 3.04 1zqiA1 LYS 317 HE3 0.08 0.02 -0.05 -0.04 2.99 3.00 1zqiA1 ASP 318 H -0.15 0.19 0.03 -0.55 8.40 7.93 1zqiA1 ASP 318 HA -0.30 0.06 0.37 -0.75 4.63 4.01 1zqiA1 ASP 318 HB2 -0.27 -0.04 0.22 -0.04 2.71 2.58 1zqiA1 ASP 318 HB3 -0.59 0.23 0.07 -0.04 2.70 2.37 1zqiA1 ILE 319 H -0.27 0.14 -0.41 -0.55 8.25 7.16 1zqiA1 ILE 319 HA -0.47 0.09 0.25 -0.75 4.18 3.30 1zqiA1 ILE 319 HB -0.26 0.13 -0.03 -0.04 1.89 1.69 1zqiA1 ILE 319 HG12 -0.15 0.05 -0.17 -0.04 1.49 1.17 1zqiA1 ILE 319 HG13 -0.15 -0.11 -0.16 -0.04 1.21 0.75 1zqiA1 ILE 319 HG23 -0.32 0.01 -0.20 -0.04 0.93 0.38 1zqiA1 ILE 319 HD13 -0.03 -0.02 -0.27 -0.04 0.88 0.52 1zqiA1 PHE 320 H -0.03 0.20 -0.24 -0.55 8.34 7.71 1zqiA1 PHE 320 HA 0.07 0.01 0.20 -0.75 4.62 4.15 1zqiA1 PHE 320 HB2 -0.11 -0.05 0.15 -0.04 3.15 3.10 1zqiA1 PHE 320 HB3 0.08 0.05 -0.23 -0.04 3.06 2.92 1zqiA1 PHE 320 HD2 0.05 0.21 -0.09 -0.04 7.28 7.42 1zqiA1 PHE 320 HE2 0.32 0.01 -0.03 -0.04 7.38 7.63 1zqiA1 PHE 320 HZ 0.59 0.05 -0.03 -0.04 7.32 7.90 1zqiA1 ASP 321 H 0.08 0.70 -0.03 -0.55 8.40 8.61 1zqiA1 ASP 321 HA 0.15 -0.01 0.32 -0.75 4.63 4.34 1zqiA1 ASP 321 HB2 0.00 0.10 0.14 -0.04 2.71 2.91 1zqiA1 ASP 321 HB3 0.16 0.00 -0.02 -0.04 2.70 2.80 1zqiA1 TYR 322 H 0.06 0.57 -0.14 -0.55 8.29 8.23 1zqiA1 TYR 322 HA -0.15 -0.04 0.34 -0.75 4.56 3.96 1zqiA1 TYR 322 HB2 -0.34 0.32 0.17 -0.04 3.06 3.17 1zqiA1 TYR 322 HB3 -0.84 -0.03 -0.04 -0.04 2.98 2.02 1zqiA1 TYR 322 HD2 -0.20 -0.10 -0.03 -0.04 7.15 6.79 1zqiA1 TYR 322 HE2 -0.05 -0.06 -0.13 -0.04 6.85 6.56 1zqiA1 ILE 323 H -0.06 0.42 -0.20 -0.55 8.25 7.86 1zqiA1 ILE 323 HA 0.09 0.20 0.69 -0.75 4.18 4.41 1zqiA1 ILE 323 HB 0.03 -0.04 0.04 -0.04 1.89 1.88 1zqiA1 ILE 323 HG12 -0.24 0.13 -0.05 -0.04 1.49 1.29 1zqiA1 ILE 323 HG13 -0.11 0.01 -0.16 -0.04 1.21 0.91 1zqiA1 ILE 323 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 1zqiA1 ILE 323 HD13 -0.55 -0.05 -0.10 -0.04 0.88 0.14 1zqiA1 GLN 324 H 0.14 0.63 -0.56 -0.55 8.47 8.14 1zqiA1 GLN 324 HA 0.20 0.01 0.37 -0.75 4.36 4.18 1zqiA1 GLN 324 HB2 0.17 -0.13 0.14 -0.04 2.15 2.28 1zqiA1 GLN 324 HB3 0.15 0.04 0.04 -0.04 2.02 2.21 1zqiA1 GLN 324 HG2 0.24 0.49 -0.74 -0.04 2.40 2.35 1zqiA1 GLN 324 HG3 0.22 -0.13 0.10 -0.04 2.39 2.54 1zqiA1 GLN 324 HE21 0.09 -0.04 -0.00 -0.04 6.97 6.97 1zqiA1 GLN 324 HE22 0.11 -0.06 0.01 -0.04 7.69 7.70 1zqiA1 TRP 325 H 0.40 0.31 -0.16 -0.55 7.97 7.98 1zqiA1 TRP 325 HA 0.06 0.15 0.78 -0.75 4.62 4.86 1zqiA1 TRP 325 HB2 0.13 0.09 -0.19 -0.04 3.23 3.22 1zqiA1 TRP 325 HB3 0.41 -0.01 -0.26 -0.04 3.23 3.33 1zqiA1 TRP 325 HD1 -0.16 0.12 0.06 -0.04 7.22 7.21 1zqiA1 TRP 325 HE1 -0.37 -0.03 0.00 -0.04 10.20 9.77 1zqiA1 TRP 325 HE3 0.41 -0.03 -0.08 -0.04 7.59 7.86 1zqiA1 TRP 325 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.29 1zqiA1 TRP 325 HZ3 0.11 -0.00 -0.00 -0.04 7.13 7.20 1zqiA1 TRP 325 HH2 0.05 -0.01 -0.11 -0.04 7.19 7.08 1zqiA1 LYS 326 H -0.19 0.15 0.07 -0.55 8.42 7.90 1zqiA1 LYS 326 HA 0.03 0.08 0.53 -0.75 4.32 4.20 1zqiA1 LYS 326 HB2 -0.12 0.04 -0.03 -0.04 1.87 1.72 1zqiA1 LYS 326 HB3 -0.12 0.01 0.05 -0.04 1.79 1.69 1zqiA1 LYS 326 HG2 -0.48 0.01 0.04 -0.04 1.46 0.99 1zqiA1 LYS 326 HG3 -0.44 -0.03 0.00 -0.04 1.46 0.96 1zqiA1 LYS 326 HD2 -0.25 -0.00 -0.13 -0.04 1.69 1.26 1zqiA1 LYS 326 HD3 -0.17 0.00 -0.06 -0.04 1.68 1.41 1zqiA1 LYS 326 HE2 -0.21 0.01 -0.01 -0.04 2.99 2.73 1zqiA1 LYS 326 HE3 -0.33 0.00 -0.01 -0.04 2.99 2.61 1zqiA1 TYR 327 H 0.03 0.10 0.10 -0.55 8.29 7.98 1zqiA1 TYR 327 HA -0.97 0.05 0.32 -0.75 4.56 3.21 1zqiA1 TYR 327 HB2 -0.17 -0.00 0.07 -0.04 3.06 2.91 1zqiA1 TYR 327 HB3 -0.20 -0.03 0.05 -0.04 2.98 2.76 1zqiA1 TYR 327 HD2 -0.26 0.04 -0.38 -0.04 7.15 6.51 1zqiA1 TYR 327 HE2 -0.10 0.06 -0.13 -0.04 6.85 6.63 1zqiA1 ARG 328 H -0.79 0.17 0.14 -0.55 8.46 7.42 1zqiA1 ARG 328 HA -0.17 0.10 0.88 -0.75 4.34 4.39 1zqiA1 ARG 328 HB2 -0.33 0.01 -0.05 -0.04 1.90 1.49 1zqiA1 ARG 328 HB3 -0.28 0.03 -0.02 -0.04 1.80 1.49 1zqiA1 ARG 328 HG2 -0.33 0.24 -0.27 -0.04 1.67 1.27 1zqiA1 ARG 328 HG3 -0.19 -0.06 0.08 -0.04 1.67 1.46 1zqiA1 ARG 328 HD2 -0.79 -0.00 -0.01 -0.04 3.22 2.39 1zqiA1 ARG 328 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 1zqiA1 GLU 329 H -0.14 0.11 0.06 -0.55 8.60 8.09 1zqiA1 GLU 329 HA -0.08 0.11 0.37 -0.75 4.29 3.94 1zqiA1 GLU 329 HB2 -0.14 -0.01 0.10 -0.04 2.09 2.00 1zqiA1 GLU 329 HB3 -0.11 -0.10 0.01 -0.04 1.99 1.74 1zqiA1 GLU 329 HG2 -0.28 0.03 0.00 -0.04 2.34 2.05 1zqiA1 GLU 329 HG3 -0.20 0.02 0.02 -0.04 2.34 2.14 1zqiA1 PRO 330 HA -0.06 0.14 0.36 -0.51 4.44 4.37 1zqiA1 PRO 330 HB2 -0.07 0.30 0.14 -0.04 2.28 2.61 1zqiA1 PRO 330 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1zqiA1 PRO 330 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1zqiA1 PRO 330 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1zqiA1 PRO 330 HD2 -0.05 0.03 0.23 -0.04 3.68 3.85 1zqiA1 PRO 330 HD3 0.12 0.16 0.18 -0.04 3.65 4.07 1zqiA1 LYS 331 H -0.09 0.08 -0.21 -0.55 8.42 7.64 1zqiA1 LYS 331 HA -0.09 0.15 0.11 -0.75 4.32 3.73 1zqiA1 LYS 331 HB2 -0.09 0.03 0.01 -0.04 1.87 1.78 1zqiA1 LYS 331 HB3 -0.10 -0.10 -0.01 -0.04 1.79 1.53 1zqiA1 LYS 331 HG2 -0.09 0.11 -1.45 -0.04 1.46 -0.00 1zqiA1 LYS 331 HG3 -0.07 0.01 -0.11 -0.04 1.46 1.24 1zqiA1 LYS 331 HD2 -0.09 -0.04 -0.07 -0.04 1.69 1.45 1zqiA1 LYS 331 HD3 -0.08 -0.01 -0.12 -0.04 1.68 1.43 1zqiA1 LYS 331 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.86 1zqiA1 LYS 331 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1zqiA1 ASP 332 H -0.14 0.27 -0.48 -0.55 8.40 7.51 1zqiA1 ASP 332 HA -0.11 0.18 1.09 -0.75 4.63 5.03 1zqiA1 ASP 332 HB2 -0.12 -0.04 0.21 -0.04 2.71 2.72 1zqiA1 ASP 332 HB3 -0.10 0.00 0.01 -0.04 2.70 2.56 1zqiA1 ARG 333 H -0.19 0.73 -0.20 -0.55 8.46 8.25 1zqiA1 ARG 333 HA -0.82 0.08 0.61 -0.75 4.34 3.46 1zqiA1 ARG 333 HB2 -0.19 0.12 0.06 -0.04 1.90 1.85 1zqiA1 ARG 333 HB3 -0.53 0.05 0.22 -0.04 1.80 1.49 1zqiA1 ARG 333 HG2 -0.27 0.23 -0.09 -0.04 1.67 1.50 1zqiA1 ARG 333 HG3 -0.14 -0.11 0.04 -0.04 1.67 1.42 1zqiA1 ARG 333 HD2 -0.80 0.02 -0.02 -0.04 3.22 2.38 1zqiA1 ARG 333 HD3 -0.89 -0.09 -0.13 -0.04 3.22 2.07 1zqiA1 SER 334 H -0.13 0.08 -0.48 -0.55 8.46 7.40 1zqiA1 SER 334 HA -0.01 0.02 0.42 -0.75 4.49 4.17 1zqiA1 SER 334 HB2 -0.04 0.01 0.08 -0.04 3.95 3.97 1zqiA1 SER 334 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 1zqiA1 GLU 335 H -0.00 0.16 -0.36 -0.55 8.60 7.85 1zqiA1 GLU 335 HA 0.18 0.05 0.38 -0.75 4.29 4.15 1zqiA1 GLU 335 HB2 0.09 -0.02 0.00 -0.04 2.09 2.12 1zqiA1 GLU 335 HB3 0.06 0.09 -0.36 -0.04 1.99 1.75 1zqiA1 GLU 335 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.19 1zqiA1 GLU 335 HG3 0.06 0.03 -0.03 -0.04 2.34 2.35