============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 79.006 15.265 11.675 -99.200 -91.000 HIS 9 0.900 76.147 4.785 6.120 -99.200 -91.000 PHE 10 1.000 68.446 5.990 9.937 -99.200 -91.000 PHE 46 1.000 66.077 5.489 23.767 -99.200 -91.000 PHE 51 1.000 63.541 3.465 17.053 -99.200 -91.000 PHE 78 1.000 45.594 -13.723 28.521 -99.200 -91.000 PHE 119 1.000 40.393 -7.767 34.984 -99.200 -91.000 TYR 120 0.840 42.857 -12.176 38.474 -99.200 -91.000 TYR 121 0.840 43.770 -5.099 44.022 -99.200 -91.000 TYR 126 0.840 39.698 -6.965 46.855 -99.200 -91.000 PHE 148 1.000 46.697 -13.950 34.671 -99.200 -91.000 HIS 165 0.900 32.203 16.774 55.031 -99.200 -91.000 PHE 167 1.000 23.173 12.965 49.785 -99.200 -91.000 HIS 175 0.900 20.296 4.650 48.553 -99.200 -91.000 PHE 176 1.000 27.957 1.378 49.147 -99.200 -91.000 TYR 191 0.840 23.086 8.757 46.914 -99.200 -91.000 TYR 192 0.840 28.066 11.996 47.281 -99.200 -91.000 TYR 197 0.840 26.356 16.731 45.879 -99.200 -91.000 PHE 200 1.000 31.492 11.074 44.625 -99.200 -91.000 TYR 217 0.840 37.492 -6.104 58.630 -99.200 -91.000 TYR 228 0.840 29.602 22.248 40.084 -99.200 -91.000 HIS 242 0.900 20.097 11.841 10.440 -99.200 -91.000 TYR 257 0.840 26.916 15.777 35.437 -99.200 -91.000 TYR 276 0.840 17.700 8.638 10.952 -99.200 -91.000 TYR 278 0.840 24.977 7.256 9.570 -99.200 -91.000 TYR 280 0.840 29.739 -1.325 14.223 -99.200 -91.000 PHE 306 1.000 29.982 -1.855 6.530 -99.200 -91.000 TYR 307 0.840 23.826 3.301 2.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qczA1 GLU 22 HA 0.02 -0.01 0.18 -0.75 4.29 3.72 2qczA1 GLU 22 HB2 0.02 -0.09 0.15 -0.04 2.09 2.14 2qczA1 GLU 22 HB3 0.03 0.05 0.15 -0.04 1.99 2.18 2qczA1 GLU 22 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 2qczA1 GLU 22 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2qczA1 GLY 23 H 0.05 0.19 0.13 -0.55 8.43 8.25 2qczA1 GLY 23 HA2 0.05 0.00 0.11 -0.51 4.01 3.66 2qczA1 GLY 23 HA3 0.04 0.09 0.38 -0.51 4.01 4.00 2qczA1 PHE 24 H 0.04 0.06 -0.03 -0.55 8.34 7.86 2qczA1 PHE 24 HA -0.02 0.03 0.48 -0.75 4.62 4.35 2qczA1 PHE 24 HB2 -0.02 0.07 0.22 -0.04 3.15 3.38 2qczA1 PHE 24 HB3 -0.02 0.42 -0.05 -0.04 3.06 3.37 2qczA1 PHE 24 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.10 2qczA1 PHE 24 HE2 -0.05 -0.07 -0.13 -0.04 7.38 7.09 2qczA1 PHE 24 HZ -0.06 0.03 -0.72 -0.04 7.32 6.53 2qczA1 VAL 25 H 0.02 0.15 0.12 -0.55 8.24 7.99 2qczA1 VAL 25 HA -0.25 0.16 0.63 -0.75 4.13 3.92 2qczA1 VAL 25 HB -0.09 0.09 -0.08 -0.04 2.12 2.00 2qczA1 VAL 25 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 2qczA1 VAL 25 HG23 0.00 -0.02 0.12 -0.04 0.95 1.01 2qczA1 VAL 26 H -0.40 0.60 0.23 -0.55 8.24 8.12 2qczA1 VAL 26 HA -0.46 0.18 0.50 -0.75 4.13 3.59 2qczA1 VAL 26 HB -0.21 -0.05 0.20 -0.04 2.12 2.03 2qczA1 VAL 26 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.59 2qczA1 VAL 26 HG23 -0.45 0.05 -0.02 -0.04 0.95 0.48 2qczA1 LYS 27 H -0.07 0.70 0.44 -0.55 8.42 8.94 2qczA1 LYS 27 HA -0.05 0.09 0.63 -0.75 4.32 4.23 2qczA1 LYS 27 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 2qczA1 LYS 27 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 2qczA1 LYS 27 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 2qczA1 LYS 27 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 2qczA1 LYS 27 HD2 -0.05 -0.00 -0.29 -0.04 1.69 1.30 2qczA1 LYS 27 HD3 0.01 -0.00 0.07 -0.04 1.68 1.71 2qczA1 LYS 27 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 2qczA1 LYS 27 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2qczA1 ASP 28 H -0.07 0.26 0.10 -0.55 8.40 8.14 2qczA1 ASP 28 HA -0.03 0.06 0.32 -0.75 4.63 4.23 2qczA1 ASP 28 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.77 2qczA1 ASP 28 HB3 -0.03 0.24 0.01 -0.04 2.70 2.88 2qczA1 ILE 29 H 0.01 0.24 0.16 -0.55 8.25 8.11 2qczA1 ILE 29 HA -0.12 0.30 1.14 -0.75 4.18 4.74 2qczA1 ILE 29 HB 0.06 -0.04 0.09 -0.04 1.89 1.96 2qczA1 ILE 29 HG12 -0.09 0.06 -0.15 -0.04 1.49 1.27 2qczA1 ILE 29 HG13 -0.05 -0.19 -0.54 -0.04 1.21 0.40 2qczA1 ILE 29 HG23 -0.39 0.03 -0.16 -0.04 0.93 0.38 2qczA1 ILE 29 HD13 0.00 0.00 -0.20 -0.04 0.88 0.64 2qczA1 HIS 30 H -0.12 0.68 0.36 -0.55 8.41 8.78 2qczA1 HIS 30 HA 0.02 0.16 0.98 -0.75 4.63 5.03 2qczA1 HIS 30 HB2 -0.07 -0.01 0.03 -0.04 3.26 3.17 2qczA1 HIS 30 HB3 -0.03 0.05 -0.04 -0.04 3.20 3.13 2qczA1 HIS 30 HD2 0.02 0.16 -0.18 -0.04 6.97 6.93 2qczA1 HIS 30 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 2qczA1 PHE 31 H 0.20 0.19 0.22 -0.55 8.34 8.40 2qczA1 PHE 31 HA -0.01 0.43 1.18 -0.75 4.62 5.47 2qczA1 PHE 31 HB2 -0.01 -0.05 0.08 -0.04 3.15 3.13 2qczA1 PHE 31 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 2qczA1 PHE 31 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 2qczA1 PHE 31 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.18 2qczA1 PHE 31 HZ -0.01 0.05 -0.15 -0.04 7.32 7.16 2qczA1 GLU 32 H 0.08 0.60 0.44 -0.55 8.60 9.17 2qczA1 GLU 32 HA 0.04 0.14 0.92 -0.75 4.29 4.63 2qczA1 GLU 32 HB2 0.00 -0.02 0.16 -0.04 2.09 2.19 2qczA1 GLU 32 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 2qczA1 GLU 32 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2qczA1 GLU 32 HG3 0.01 -0.03 -0.41 -0.04 2.34 1.87 2qczA1 GLY 33 H 0.03 0.18 0.18 -0.55 8.43 8.27 2qczA1 GLY 33 HA2 0.03 0.02 0.41 -0.51 4.01 3.95 2qczA1 GLY 33 HA3 0.03 0.51 0.76 -0.51 4.01 4.80 2qczA1 LEU 34 H 0.05 0.02 -0.28 -0.55 8.37 7.61 2qczA1 LEU 34 HA 0.07 0.04 0.54 -0.75 4.35 4.24 2qczA1 LEU 34 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 2qczA1 LEU 34 HB3 -0.03 0.21 0.03 -0.04 1.64 1.81 2qczA1 LEU 34 HG 0.04 -0.03 -0.14 -0.04 1.64 1.48 2qczA1 LEU 34 HD13 -0.47 0.01 -0.10 -0.04 0.93 0.32 2qczA1 LEU 34 HD23 0.05 0.03 -0.12 -0.04 0.89 0.80 2qczA1 GLN 35 H 0.03 -0.07 0.09 -0.55 8.47 7.97 2qczA1 GLN 35 HA 0.00 0.11 0.47 -0.75 4.36 4.20 2qczA1 GLN 35 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.09 2qczA1 GLN 35 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 2qczA1 GLN 35 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 2qczA1 GLN 35 HG3 0.01 0.30 -0.07 -0.04 2.39 2.60 2qczA1 GLN 35 HE21 0.01 0.02 -0.04 -0.04 6.97 6.93 2qczA1 GLN 35 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2qczA1 ARG 36 H 0.01 0.19 0.15 -0.55 8.46 8.27 2qczA1 ARG 36 HA -0.01 0.13 0.53 -0.75 4.34 4.24 2qczA1 ARG 36 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.95 2qczA1 ARG 36 HB3 -0.01 0.02 0.10 -0.04 1.80 1.86 2qczA1 ARG 36 HG2 -0.02 -0.02 0.11 -0.04 1.67 1.70 2qczA1 ARG 36 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 2qczA1 ARG 36 HD2 -0.05 -0.04 -0.11 -0.04 3.22 2.98 2qczA1 ARG 36 HD3 -0.04 0.07 -0.02 -0.04 3.22 3.19 2qczA1 VAL 37 H 0.02 -0.15 -0.14 -0.55 8.24 7.43 2qczA1 VAL 37 HA -0.02 0.20 0.76 -0.75 4.13 4.32 2qczA1 VAL 37 HB 0.12 -0.09 0.04 -0.04 2.12 2.15 2qczA1 VAL 37 HG13 0.08 0.04 -0.16 -0.04 0.97 0.88 2qczA1 VAL 37 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 2qczA1 ALA 38 H -0.03 0.21 0.12 -0.55 8.40 8.16 2qczA1 ALA 38 HA -0.05 0.13 0.47 -0.75 4.34 4.14 2qczA1 ALA 38 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 2qczA1 VAL 39 H -0.11 0.21 0.16 -0.55 8.24 7.96 2qczA1 VAL 39 HA -0.40 0.09 0.29 -0.75 4.13 3.35 2qczA1 VAL 39 HB -0.12 0.01 0.05 -0.04 2.12 2.02 2qczA1 VAL 39 HG13 -0.38 0.01 -0.01 -0.04 0.97 0.56 2qczA1 VAL 39 HG23 -0.11 0.02 0.11 -0.04 0.95 0.93 2qczA1 GLY 40 H -0.07 0.09 -0.19 -0.55 8.43 7.71 2qczA1 GLY 40 HA2 -0.04 0.08 0.33 -0.51 4.01 3.88 2qczA1 GLY 40 HA3 -0.03 0.07 0.25 -0.51 4.01 3.79 2qczA1 ALA 41 H -0.04 0.20 -0.26 -0.55 8.40 7.75 2qczA1 ALA 41 HA -0.00 0.12 0.54 -0.75 4.34 4.24 2qczA1 ALA 41 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2qczA1 ALA 42 H -0.07 0.41 -0.15 -0.55 8.40 8.05 2qczA1 ALA 42 HA 0.10 0.04 0.31 -0.75 4.34 4.03 2qczA1 ALA 42 HB3 -0.16 0.01 -0.01 -0.04 1.41 1.21 2qczA1 LEU 43 H -0.07 0.59 -0.08 -0.55 8.37 8.26 2qczA1 LEU 43 HA 0.14 -0.00 0.33 -0.75 4.35 4.06 2qczA1 LEU 43 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 2qczA1 LEU 43 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 2qczA1 LEU 43 HG 0.04 -0.00 -0.00 -0.04 1.64 1.63 2qczA1 LEU 43 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 2qczA1 LEU 43 HD23 0.29 -0.01 -0.03 -0.04 0.89 1.10 2qczA1 LEU 44 H 0.01 0.32 -0.33 -0.55 8.37 7.82 2qczA1 LEU 44 HA 0.02 -0.00 0.37 -0.75 4.35 3.98 2qczA1 LEU 44 HB2 0.01 0.01 0.26 -0.04 1.64 1.88 2qczA1 LEU 44 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 2qczA1 LEU 44 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 2qczA1 LEU 44 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2qczA1 LEU 44 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 2qczA1 SER 45 H 0.05 0.49 -0.20 -0.55 8.46 8.24 2qczA1 SER 45 HA 0.04 0.03 0.41 -0.75 4.49 4.22 2qczA1 SER 45 HB2 0.08 -0.03 -0.00 -0.04 3.95 3.96 2qczA1 SER 45 HB3 0.06 -0.07 0.05 -0.04 3.93 3.93 2qczA1 MET 46 H 0.06 0.45 -0.62 -0.55 8.47 7.81 2qczA1 MET 46 HA 0.05 0.10 0.79 -0.75 4.52 4.70 2qczA1 MET 46 HB2 0.08 0.21 0.20 -0.04 2.15 2.59 2qczA1 MET 46 HB3 0.05 -0.19 0.04 -0.04 2.03 1.88 2qczA1 MET 46 HG2 0.06 -0.07 -0.07 -0.04 2.63 2.50 2qczA1 MET 46 HG3 0.10 0.14 -0.17 -0.04 2.56 2.59 2qczA1 MET 46 HE3 -0.00 -0.01 -0.14 -0.04 2.10 1.91 2qczA1 PRO 47 HA 0.02 0.18 0.58 -0.51 4.44 4.70 2qczA1 PRO 47 HB2 0.01 -0.05 0.11 -0.04 2.28 2.31 2qczA1 PRO 47 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 2qczA1 PRO 47 HG2 0.02 -0.05 -0.12 -0.04 2.03 1.84 2qczA1 PRO 47 HG3 0.03 0.03 -0.18 -0.04 2.03 1.86 2qczA1 PRO 47 HD2 0.03 -0.02 0.24 -0.04 3.68 3.88 2qczA1 PRO 47 HD3 0.04 0.30 0.16 -0.04 3.65 4.10 2qczA1 VAL 48 H 0.02 0.18 -0.42 -0.55 8.24 7.47 2qczA1 VAL 48 HA -0.01 0.18 0.77 -0.75 4.13 4.32 2qczA1 VAL 48 HB -0.04 -0.02 -0.04 -0.04 2.12 1.97 2qczA1 VAL 48 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 2qczA1 VAL 48 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.64 2qczA1 ARG 49 H -0.03 0.24 0.12 -0.55 8.46 8.23 2qczA1 ARG 49 HA 0.00 0.12 0.60 -0.75 4.34 4.32 2qczA1 ARG 49 HB2 -0.01 0.02 -0.10 -0.04 1.90 1.76 2qczA1 ARG 49 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 2qczA1 ARG 49 HG2 0.02 0.16 -0.13 -0.04 1.67 1.67 2qczA1 ARG 49 HG3 0.00 -0.05 -0.54 -0.04 1.67 1.04 2qczA1 ARG 49 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2qczA1 ARG 49 HD3 0.01 0.05 -0.10 -0.04 3.22 3.14 2qczA1 THR 50 H -0.01 0.11 0.08 -0.55 8.28 7.91 2qczA1 THR 50 HA -0.06 0.00 0.25 -0.75 4.39 3.82 2qczA1 THR 50 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2qczA1 THR 50 HG23 -0.03 -0.01 -0.24 -0.04 1.22 0.90 2qczA1 GLY 51 H -0.10 0.73 0.30 -0.55 8.43 8.82 2qczA1 GLY 51 HA2 -0.07 -0.02 0.38 -0.51 4.01 3.79 2qczA1 GLY 51 HA3 -0.05 0.11 0.66 -0.51 4.01 4.22 2qczA1 ASP 52 H -0.08 0.53 -0.29 -0.55 8.40 8.02 2qczA1 ASP 52 HA -0.06 0.04 0.50 -0.75 4.63 4.36 2qczA1 ASP 52 HB2 -0.08 -0.04 0.09 -0.04 2.71 2.64 2qczA1 ASP 52 HB3 -0.05 0.06 0.05 -0.04 2.70 2.71 2qczA1 THR 53 H -0.06 0.15 0.20 -0.55 8.28 8.01 2qczA1 THR 53 HA -0.17 0.17 0.68 -0.75 4.39 4.32 2qczA1 THR 53 HB -0.03 -0.20 -0.01 -0.04 4.32 4.04 2qczA1 THR 53 HG23 -0.05 0.02 -0.00 -0.04 1.22 1.14 2qczA1 VAL 54 H -0.21 0.87 0.32 -0.55 8.24 8.67 2qczA1 VAL 54 HA -0.01 0.16 0.97 -0.75 4.13 4.50 2qczA1 VAL 54 HB -0.14 0.07 0.02 -0.04 2.12 2.03 2qczA1 VAL 54 HG13 0.12 -0.04 -0.28 -0.04 0.97 0.73 2qczA1 VAL 54 HG23 -0.11 0.03 -0.29 -0.04 0.95 0.54 2qczA1 ASN 55 H 0.04 0.19 0.19 -0.55 8.53 8.41 2qczA1 ASN 55 HA 0.09 0.23 0.71 -0.75 4.76 5.03 2qczA1 ASN 55 HB2 0.04 0.07 0.08 -0.04 2.88 3.02 2qczA1 ASN 55 HB3 0.04 0.12 -0.30 -0.04 2.79 2.61 2qczA1 ASN 55 HD21 0.02 0.06 -0.01 -0.04 7.03 7.05 2qczA1 ASN 55 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2qczA1 ASP 56 H 0.03 0.26 0.14 -0.55 8.40 8.28 2qczA1 ASP 56 HA 0.02 0.04 0.34 -0.75 4.63 4.28 2qczA1 ASP 56 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2qczA1 ASP 56 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2qczA1 GLU 57 H 0.02 0.07 -0.46 -0.55 8.60 7.69 2qczA1 GLU 57 HA 0.02 0.08 0.45 -0.75 4.29 4.08 2qczA1 GLU 57 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 2qczA1 GLU 57 HB3 0.01 0.07 -0.05 -0.04 1.99 1.99 2qczA1 GLU 57 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2qczA1 GLU 57 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2qczA1 ASP 58 H 0.02 0.41 0.05 -0.55 8.40 8.33 2qczA1 ASP 58 HA 0.02 0.12 0.48 -0.75 4.63 4.50 2qczA1 ASP 58 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 2qczA1 ASP 58 HB3 0.01 0.05 -0.02 -0.04 2.70 2.69 2qczA1 ILE 59 H 0.03 0.30 -0.20 -0.55 8.25 7.83 2qczA1 ILE 59 HA 0.02 0.03 0.32 -0.75 4.18 3.79 2qczA1 ILE 59 HB 0.02 0.06 0.06 -0.04 1.89 2.00 2qczA1 ILE 59 HG12 0.05 0.01 -0.16 -0.04 1.49 1.34 2qczA1 ILE 59 HG13 0.06 -0.04 -0.26 -0.04 1.21 0.94 2qczA1 ILE 59 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2qczA1 ILE 59 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2qczA1 SER 60 H 0.02 0.52 -0.13 -0.55 8.46 8.33 2qczA1 SER 60 HA 0.04 0.02 0.41 -0.75 4.49 4.20 2qczA1 SER 60 HB2 0.03 0.11 0.11 -0.04 3.95 4.15 2qczA1 SER 60 HB3 0.03 -0.01 0.03 -0.04 3.93 3.94 2qczA1 ASN 61 H 0.03 0.31 -0.34 -0.55 8.53 7.98 2qczA1 ASN 61 HA 0.04 0.02 0.42 -0.75 4.76 4.48 2qczA1 ASN 61 HB2 0.02 0.15 0.20 -0.04 2.88 3.21 2qczA1 ASN 61 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 2qczA1 ASN 61 HD21 0.02 -0.09 0.00 -0.04 7.03 6.91 2qczA1 ASN 61 HD22 0.02 -0.08 0.02 -0.04 7.74 7.66 2qczA1 THR 62 H 0.02 0.47 -0.16 -0.55 8.28 8.06 2qczA1 THR 62 HA 0.03 0.09 0.48 -0.75 4.39 4.23 2qczA1 THR 62 HB -0.00 0.05 0.08 -0.04 4.32 4.41 2qczA1 THR 62 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2qczA1 ILE 63 H 0.02 0.59 -0.06 -0.55 8.25 8.24 2qczA1 ILE 63 HA -0.05 -0.05 0.32 -0.75 4.18 3.65 2qczA1 ILE 63 HB 0.06 0.13 0.18 -0.04 1.89 2.21 2qczA1 ILE 63 HG12 -0.06 -0.08 -0.13 -0.04 1.49 1.19 2qczA1 ILE 63 HG13 -0.02 0.03 0.02 -0.04 1.21 1.20 2qczA1 ILE 63 HG23 0.16 -0.01 -0.17 -0.04 0.93 0.87 2qczA1 ILE 63 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 2qczA1 ARG 64 H 0.08 0.62 -0.23 -0.55 8.46 8.38 2qczA1 ARG 64 HA 0.19 -0.03 0.37 -0.75 4.34 4.12 2qczA1 ARG 64 HB2 0.08 -0.02 0.09 -0.04 1.90 2.01 2qczA1 ARG 64 HB3 0.07 0.13 0.18 -0.04 1.80 2.13 2qczA1 ARG 64 HG2 0.07 0.05 -0.24 -0.04 1.67 1.51 2qczA1 ARG 64 HG3 0.08 -0.05 0.01 -0.04 1.67 1.66 2qczA1 ARG 64 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2qczA1 ARG 64 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2qczA1 ALA 65 H 0.07 0.56 -0.12 -0.55 8.40 8.37 2qczA1 ALA 65 HA 0.08 -0.01 0.41 -0.75 4.34 4.07 2qczA1 ALA 65 HB3 0.06 0.06 0.19 -0.04 1.41 1.68 2qczA1 LEU 66 H 0.06 0.64 -0.09 -0.55 8.37 8.44 2qczA1 LEU 66 HA 0.22 0.03 0.36 -0.75 4.35 4.20 2qczA1 LEU 66 HB2 -0.09 0.11 0.10 -0.04 1.64 1.72 2qczA1 LEU 66 HB3 -0.19 -0.12 -0.09 -0.04 1.64 1.20 2qczA1 LEU 66 HG 0.03 0.11 -0.07 -0.04 1.64 1.67 2qczA1 LEU 66 HD13 -0.13 -0.04 -0.17 -0.04 0.93 0.56 2qczA1 LEU 66 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2qczA1 PHE 67 H 0.18 0.69 -0.11 -0.55 8.34 8.55 2qczA1 PHE 67 HA 0.22 -0.07 0.37 -0.75 4.62 4.39 2qczA1 PHE 67 HB2 0.07 0.19 0.15 -0.04 3.15 3.52 2qczA1 PHE 67 HB3 0.07 -0.01 -0.06 -0.04 3.06 3.02 2qczA1 PHE 67 HD2 0.08 0.05 -0.05 -0.04 7.28 7.32 2qczA1 PHE 67 HE2 0.06 0.05 -0.31 -0.04 7.38 7.14 2qczA1 PHE 67 HZ 0.04 -0.02 0.05 -0.04 7.32 7.35 2qczA1 ALA 68 H 0.20 0.52 -0.39 -0.55 8.40 8.19 2qczA1 ALA 68 HA 0.11 -0.03 0.33 -0.75 4.34 3.99 2qczA1 ALA 68 HB3 0.08 0.04 0.15 -0.04 1.41 1.64 2qczA1 THR 69 H 0.15 0.37 -0.72 -0.55 8.28 7.53 2qczA1 THR 69 HA 0.03 0.16 0.67 -0.75 4.39 4.50 2qczA1 THR 69 HB -0.04 -0.11 0.10 -0.04 4.32 4.23 2qczA1 THR 69 HG23 -0.05 -0.03 0.01 -0.04 1.22 1.12 2qczA1 GLY 70 H 0.06 0.45 -0.02 -0.55 8.43 8.38 2qczA1 GLY 70 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 2qczA1 GLY 70 HA3 -0.03 0.14 0.54 -0.51 4.01 4.15 2qczA1 ASN 71 H -0.36 0.08 -0.27 -0.55 8.53 7.43 2qczA1 ASN 71 HA -0.29 0.17 0.56 -0.75 4.76 4.44 2qczA1 ASN 71 HB2 -1.91 0.01 0.00 -0.04 2.88 0.94 2qczA1 ASN 71 HB3 -0.87 -0.10 -0.05 -0.04 2.79 1.73 2qczA1 ASN 71 HD21 -0.14 0.03 -0.07 -0.04 7.03 6.81 2qczA1 ASN 71 HD22 -0.21 0.02 -0.06 -0.04 7.74 7.45 2qczA1 PHE 72 H -0.39 0.14 -0.03 -0.55 8.34 7.51 2qczA1 PHE 72 HA 0.03 0.13 1.05 -0.75 4.62 5.07 2qczA1 PHE 72 HB2 -0.12 0.02 -0.24 -0.04 3.15 2.77 2qczA1 PHE 72 HB3 -0.05 0.01 -0.11 -0.04 3.06 2.87 2qczA1 PHE 72 HD2 -0.05 0.06 -0.28 -0.04 7.28 6.96 2qczA1 PHE 72 HE2 -0.02 0.06 -0.07 -0.04 7.38 7.31 2qczA1 PHE 72 HZ -0.01 0.01 -0.09 -0.04 7.32 7.18 2qczA1 GLU 73 H 0.21 0.80 0.32 -0.55 8.60 9.37 2qczA1 GLU 73 HA 0.19 0.08 0.65 -0.75 4.29 4.45 2qczA1 GLU 73 HB2 0.09 -0.01 0.00 -0.04 2.09 2.13 2qczA1 GLU 73 HB3 0.12 0.15 0.04 -0.04 1.99 2.26 2qczA1 GLU 73 HG2 0.10 -0.01 -0.07 -0.04 2.34 2.31 2qczA1 GLU 73 HG3 0.08 -0.08 0.09 -0.04 2.34 2.39 2qczA1 ASP 74 H 0.20 0.19 0.14 -0.55 8.40 8.38 2qczA1 ASP 74 HA 0.47 0.14 0.57 -0.75 4.63 5.06 2qczA1 ASP 74 HB2 0.14 0.07 -0.27 -0.04 2.71 2.62 2qczA1 ASP 74 HB3 0.07 -0.08 -0.00 -0.04 2.70 2.66 2qczA1 VAL 75 H -0.20 0.27 0.13 -0.55 8.24 7.89 2qczA1 VAL 75 HA -0.36 0.22 1.01 -0.75 4.13 4.25 2qczA1 VAL 75 HB -1.13 0.02 0.06 -0.04 2.12 1.02 2qczA1 VAL 75 HG13 -0.33 -0.00 -0.16 -0.04 0.97 0.44 2qczA1 VAL 75 HG23 -0.95 -0.01 -0.30 -0.04 0.95 -0.35 2qczA1 ARG 76 H -0.17 0.64 0.28 -0.55 8.46 8.65 2qczA1 ARG 76 HA -0.04 0.10 0.80 -0.75 4.34 4.44 2qczA1 ARG 76 HB2 -0.04 0.01 -0.18 -0.04 1.90 1.65 2qczA1 ARG 76 HB3 -0.06 -0.06 0.13 -0.04 1.80 1.78 2qczA1 ARG 76 HG2 -0.03 -0.03 -0.11 -0.04 1.67 1.46 2qczA1 ARG 76 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 2qczA1 ARG 76 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2qczA1 ARG 76 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2qczA1 VAL 77 H -0.04 0.22 0.11 -0.55 8.24 7.98 2qczA1 VAL 77 HA -0.09 0.39 1.18 -0.75 4.13 4.86 2qczA1 VAL 77 HB -0.04 -0.02 0.07 -0.04 2.12 2.10 2qczA1 VAL 77 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 2qczA1 VAL 77 HG23 -0.11 -0.02 -0.25 -0.04 0.95 0.53 2qczA1 LEU 78 H -0.06 0.63 0.28 -0.55 8.37 8.67 2qczA1 LEU 78 HA -0.03 0.09 0.70 -0.75 4.35 4.35 2qczA1 LEU 78 HB2 -0.05 -0.05 0.15 -0.04 1.64 1.65 2qczA1 LEU 78 HB3 -0.04 0.02 -0.31 -0.04 1.64 1.28 2qczA1 LEU 78 HG -0.05 0.06 -0.28 -0.04 1.64 1.33 2qczA1 LEU 78 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.81 2qczA1 LEU 78 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.66 2qczA1 ARG 79 H -0.10 0.10 0.15 -0.55 8.46 8.06 2qczA1 ARG 79 HA -0.10 0.24 0.68 -0.75 4.34 4.40 2qczA1 ARG 79 HB2 -0.85 0.05 0.04 -0.04 1.90 1.11 2qczA1 ARG 79 HB3 -0.30 -0.06 0.14 -0.04 1.80 1.54 2qczA1 ARG 79 HG2 -0.31 -0.04 -0.03 -0.04 1.67 1.25 2qczA1 ARG 79 HG3 -0.28 -0.03 -0.45 -0.04 1.67 0.87 2qczA1 ARG 79 HD2 -0.40 -0.05 0.10 -0.04 3.22 2.82 2qczA1 ARG 79 HD3 -1.32 0.11 0.03 -0.04 3.22 1.99 2qczA1 ASP 80 H -0.11 0.51 -0.03 -0.55 8.40 8.23 2qczA1 ASP 80 HA -0.08 0.08 0.57 -0.75 4.63 4.45 2qczA1 ASP 80 HB2 -0.04 0.09 -0.16 -0.04 2.71 2.56 2qczA1 ASP 80 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.58 2qczA1 GLY 81 H -0.12 0.18 0.05 -0.55 8.43 8.00 2qczA1 GLY 81 HA2 -0.05 0.07 0.35 -0.51 4.01 3.87 2qczA1 GLY 81 HA3 -0.03 0.08 0.66 -0.51 4.01 4.21 2qczA1 ASP 82 H 0.03 0.18 0.22 -0.55 8.40 8.27 2qczA1 ASP 82 HA 0.44 0.20 0.66 -0.75 4.63 5.18 2qczA1 ASP 82 HB2 0.04 -0.00 0.14 -0.04 2.71 2.84 2qczA1 ASP 82 HB3 0.07 -0.02 0.25 -0.04 2.70 2.96 2qczA1 THR 83 H 0.04 0.28 -0.38 -0.55 8.28 7.67 2qczA1 THR 83 HA -0.03 0.15 0.79 -0.75 4.39 4.55 2qczA1 THR 83 HB -0.09 0.28 0.11 -0.04 4.32 4.57 2qczA1 THR 83 HG23 -0.29 -0.02 -0.36 -0.04 1.22 0.50 2qczA1 LEU 84 H -0.05 0.68 0.36 -0.55 8.37 8.82 2qczA1 LEU 84 HA 0.10 0.14 0.70 -0.75 4.35 4.54 2qczA1 LEU 84 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2qczA1 LEU 84 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.60 2qczA1 LEU 84 HG -0.07 0.02 -0.26 -0.04 1.64 1.29 2qczA1 LEU 84 HD13 0.13 0.01 -0.20 -0.04 0.93 0.84 2qczA1 LEU 84 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.61 2qczA1 LEU 85 H -0.05 0.76 0.21 -0.55 8.37 8.74 2qczA1 LEU 85 HA -0.12 0.16 1.00 -0.75 4.35 4.64 2qczA1 LEU 85 HB2 -0.04 0.00 -0.10 -0.04 1.64 1.46 2qczA1 LEU 85 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 2qczA1 LEU 85 HG 0.04 -0.04 -0.13 -0.04 1.64 1.47 2qczA1 LEU 85 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2qczA1 LEU 85 HD23 -0.02 0.01 -0.32 -0.04 0.89 0.52 2qczA1 VAL 86 H -0.35 0.85 0.37 -0.55 8.24 8.56 2qczA1 VAL 86 HA -0.17 0.23 1.06 -0.75 4.13 4.50 2qczA1 VAL 86 HB -0.78 -0.02 0.17 -0.04 2.12 1.45 2qczA1 VAL 86 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 2qczA1 VAL 86 HG23 -0.33 -0.00 -0.17 -0.04 0.95 0.41 2qczA1 GLN 87 H -0.11 0.99 0.37 -0.55 8.47 9.17 2qczA1 GLN 87 HA -0.04 0.07 0.93 -0.75 4.36 4.56 2qczA1 GLN 87 HB2 -0.06 -0.04 0.13 -0.04 2.15 2.14 2qczA1 GLN 87 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 2qczA1 GLN 87 HG2 -0.03 -0.00 -0.20 -0.04 2.40 2.13 2qczA1 GLN 87 HG3 -0.05 0.04 -0.26 -0.04 2.39 2.07 2qczA1 GLN 87 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.83 2qczA1 GLN 87 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.50 2qczA1 VAL 88 H -0.04 0.67 0.28 -0.55 8.24 8.60 2qczA1 VAL 88 HA -0.18 0.27 1.06 -0.75 4.13 4.52 2qczA1 VAL 88 HB -0.18 -0.02 -0.09 -0.04 2.12 1.79 2qczA1 VAL 88 HG13 0.05 -0.03 -0.31 -0.04 0.97 0.64 2qczA1 VAL 88 HG23 -1.06 0.00 -0.10 -0.04 0.95 -0.24 2qczA1 LYS 89 H 0.01 0.62 0.24 -0.55 8.42 8.73 2qczA1 LYS 89 HA 0.06 0.17 0.90 -0.75 4.32 4.70 2qczA1 GLU 90 H 0.12 0.23 0.05 -0.55 8.60 8.45 2qczA1 GLU 90 HA 0.20 0.03 0.51 -0.75 4.29 4.28 2qczA1 GLU 90 HB2 0.07 -0.02 0.11 -0.04 2.09 2.21 2qczA1 GLU 90 HB3 0.03 0.19 0.09 -0.04 1.99 2.26 2qczA1 GLU 90 HG2 0.24 0.02 -0.04 -0.04 2.34 2.53 2qczA1 GLU 90 HG3 0.20 0.14 0.03 -0.04 2.34 2.67 2qczA1 ARG 91 H -0.01 0.72 0.39 -0.55 8.46 9.01 2qczA1 ARG 91 HA 0.04 0.02 0.54 -0.75 4.34 4.18 2qczA1 ARG 91 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 2qczA1 ARG 91 HB3 -0.00 0.08 -0.04 -0.04 1.80 1.80 2qczA1 ARG 91 HG2 0.04 -0.10 -0.17 -0.04 1.67 1.40 2qczA1 ARG 91 HG3 0.02 -0.10 -0.59 -0.04 1.67 0.96 2qczA1 ARG 91 HD2 -0.03 0.28 -0.13 -0.04 3.22 3.30 2qczA1 ARG 91 HD3 0.00 -0.15 -0.29 -0.04 3.22 2.74 2qczA1 PRO 92 HA 0.00 0.31 0.57 -0.51 4.44 4.81 2qczA1 PRO 92 HB2 -0.00 -0.11 -0.12 -0.04 2.28 2.00 2qczA1 PRO 92 HB3 0.00 0.06 -0.15 -0.04 2.02 1.89 2qczA1 PRO 92 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 2qczA1 PRO 92 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2qczA1 PRO 92 HD2 0.01 0.20 0.28 -0.04 3.68 4.14 2qczA1 PRO 92 HD3 0.03 0.11 0.30 -0.04 3.65 4.04 2qczA1 THR 93 H -0.01 0.47 0.41 -0.55 8.28 8.61 2qczA1 THR 93 HA -0.01 0.27 0.83 -0.75 4.39 4.72 2qczA1 THR 93 HB -0.01 -0.16 0.07 -0.04 4.32 4.18 2qczA1 THR 93 HG23 -0.01 0.05 -0.21 -0.04 1.22 1.01 2qczA1 ILE 94 H -0.02 0.69 0.16 -0.55 8.25 8.53 2qczA1 ILE 94 HA -0.02 0.08 0.54 -0.75 4.18 4.03 2qczA1 ILE 94 HB -0.02 0.13 0.06 -0.04 1.89 2.02 2qczA1 ILE 94 HG12 -0.02 -0.06 -0.21 -0.04 1.49 1.15 2qczA1 ILE 94 HG13 -0.02 0.06 -0.27 -0.04 1.21 0.94 2qczA1 ILE 94 HG23 -0.03 -0.04 -0.34 -0.04 0.93 0.48 2qczA1 ILE 94 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.62 2qczA1 ALA 95 H -0.02 0.76 0.50 -0.55 8.40 9.10 2qczA1 ALA 95 HA -0.02 0.05 0.51 -0.75 4.34 4.12 2qczA1 ALA 95 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2qczA1 SER 96 H -0.04 0.29 0.18 -0.55 8.46 8.34 2qczA1 SER 96 HA -0.04 0.15 0.55 -0.75 4.49 4.39 2qczA1 SER 96 HB2 -0.05 -0.00 0.01 -0.04 3.95 3.86 2qczA1 SER 96 HB3 -0.03 0.14 -0.21 -0.04 3.93 3.79 2qczA1 ILE 97 H -0.10 0.27 0.10 -0.55 8.25 7.96 2qczA1 ILE 97 HA -0.17 0.31 0.96 -0.75 4.18 4.53 2qczA1 ILE 97 HB -0.15 -0.03 0.13 -0.04 1.89 1.81 2qczA1 ILE 97 HG12 -0.07 0.08 -0.24 -0.04 1.49 1.22 2qczA1 ILE 97 HG13 -0.06 -0.12 -0.45 -0.04 1.21 0.54 2qczA1 ILE 97 HG23 -0.30 0.01 -0.15 -0.04 0.93 0.45 2qczA1 ILE 97 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 2qczA1 THR 98 H -0.25 0.55 0.25 -0.55 8.28 8.27 2qczA1 THR 98 HA -0.41 0.19 1.11 -0.75 4.39 4.53 2qczA1 THR 98 HB -0.07 0.05 -0.01 -0.04 4.32 4.25 2qczA1 THR 98 HG23 -0.08 -0.01 -0.19 -0.04 1.22 0.90 2qczA1 PHE 99 H -0.08 0.17 0.20 -0.55 8.34 8.08 2qczA1 PHE 99 HA 0.22 0.28 1.03 -0.75 4.62 5.40 2qczA1 PHE 99 HB2 0.05 -0.04 0.10 -0.04 3.15 3.21 2qczA1 PHE 99 HB3 0.19 0.03 0.04 -0.04 3.06 3.28 2qczA1 PHE 99 HD2 0.23 0.01 0.00 -0.04 7.28 7.49 2qczA1 PHE 99 HE2 0.05 0.04 -0.11 -0.04 7.38 7.32 2qczA1 PHE 99 HZ -0.00 0.03 -0.16 -0.04 7.32 7.14 2qczA1 SER 100 H 0.40 0.64 0.30 -0.55 8.46 9.25 2qczA1 SER 100 HA 0.15 0.11 0.94 -0.75 4.49 4.94 2qczA1 SER 100 HB2 0.08 0.05 -0.15 -0.04 3.95 3.89 2qczA1 SER 100 HB3 0.10 0.02 0.06 -0.04 3.93 4.06 2qczA1 GLY 101 H 0.11 0.17 0.15 -0.55 8.43 8.32 2qczA1 GLY 101 HA2 0.08 0.05 0.40 -0.51 4.01 4.03 2qczA1 GLY 101 HA3 0.15 0.42 0.98 -0.51 4.01 5.05 2qczA1 ASN 102 H 0.07 0.08 -0.14 -0.55 8.53 7.99 2qczA1 ASN 102 HA -0.06 0.12 0.59 -0.75 4.76 4.66 2qczA1 ASN 102 HB2 -0.32 0.11 0.15 -0.04 2.88 2.78 2qczA1 ASN 102 HB3 -0.87 0.01 -0.03 -0.04 2.79 1.86 2qczA1 ASN 102 HD21 -0.07 -0.10 0.00 -0.04 7.03 6.82 2qczA1 ASN 102 HD22 -0.20 0.57 0.13 -0.04 7.74 8.20 2qczA1 LYS 103 H 0.02 0.49 -0.25 -0.55 8.42 8.13 2qczA1 LYS 103 HA 0.01 0.03 0.28 -0.75 4.32 3.88 2qczA1 LYS 103 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2qczA1 LYS 103 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2qczA1 LYS 103 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 2qczA1 LYS 103 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 2qczA1 LYS 103 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2qczA1 LYS 103 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 2qczA1 LYS 103 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2qczA1 LYS 103 HE3 0.03 -0.09 0.01 -0.04 2.99 2.90 2qczA1 SER 104 H 0.04 0.02 -0.22 -0.55 8.46 7.75 2qczA1 SER 104 HA 0.00 0.19 0.72 -0.75 4.49 4.65 2qczA1 SER 104 HB2 0.11 -0.02 -0.02 -0.04 3.95 3.98 2qczA1 SER 104 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2qczA1 VAL 105 H -0.04 0.16 -0.17 -0.55 8.24 7.64 2qczA1 VAL 105 HA -0.08 0.16 0.91 -0.75 4.13 4.37 2qczA1 VAL 105 HB -0.21 -0.06 0.02 -0.04 2.12 1.83 2qczA1 VAL 105 HG13 -0.08 0.04 -0.14 -0.04 0.97 0.74 2qczA1 VAL 105 HG23 -0.31 0.00 -0.16 -0.04 0.95 0.44 2qczA1 LYS 106 H -0.09 0.14 0.10 -0.55 8.42 8.02 2qczA1 LYS 106 HA -0.09 0.16 0.46 -0.75 4.32 4.10 2qczA1 LYS 106 HB2 -0.07 -0.07 0.10 -0.04 1.87 1.78 2qczA1 LYS 106 HB3 -0.06 -0.05 0.10 -0.04 1.79 1.74 2qczA1 LYS 106 HG2 -0.04 0.07 0.01 -0.04 1.46 1.46 2qczA1 LYS 106 HG3 -0.05 0.05 0.05 -0.04 1.46 1.47 2qczA1 LYS 106 HD2 -0.03 0.07 0.02 -0.04 1.69 1.72 2qczA1 LYS 106 HD3 -0.04 -0.02 0.04 -0.04 1.68 1.62 2qczA1 LYS 106 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.87 2qczA1 LYS 106 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 2qczA1 ASP 107 H -0.08 0.20 0.19 -0.55 8.40 8.16 2qczA1 ASP 107 HA -0.44 0.08 0.40 -0.75 4.63 3.92 2qczA1 ASP 107 HB2 0.01 -0.01 0.18 -0.04 2.71 2.86 2qczA1 ASP 107 HB3 0.14 0.05 0.05 -0.04 2.70 2.90 2qczA1 ASP 108 H -0.07 0.12 -0.12 -0.55 8.40 7.78 2qczA1 ASP 108 HA -0.04 0.09 0.37 -0.75 4.63 4.29 2qczA1 ASP 108 HB2 -0.06 -0.03 0.03 -0.04 2.71 2.61 2qczA1 ASP 108 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.67 2qczA1 MET 109 H -0.14 0.14 -0.24 -0.55 8.47 7.68 2qczA1 MET 109 HA -0.13 0.08 0.38 -0.75 4.52 4.10 2qczA1 MET 109 HB2 -0.16 0.13 0.06 -0.04 2.15 2.15 2qczA1 MET 109 HB3 -0.07 0.04 -0.02 -0.04 2.03 1.93 2qczA1 MET 109 HG2 -0.06 -0.08 0.05 -0.04 2.63 2.49 2qczA1 MET 109 HG3 -0.00 0.04 0.04 -0.04 2.56 2.59 2qczA1 MET 109 HE3 0.06 0.02 0.00 -0.04 2.10 2.14 2qczA1 LEU 110 H -0.43 0.35 -0.27 -0.55 8.37 7.47 2qczA1 LEU 110 HA -0.61 0.07 0.45 -0.75 4.35 3.51 2qczA1 LEU 110 HB2 -1.39 0.07 0.11 -0.04 1.64 0.39 2qczA1 LEU 110 HB3 -0.72 -0.02 -0.05 -0.04 1.64 0.81 2qczA1 LEU 110 HG -0.56 0.13 -0.18 -0.04 1.64 0.99 2qczA1 LEU 110 HD13 -0.88 -0.02 -0.08 -0.04 0.93 -0.09 2qczA1 LEU 110 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.26 2qczA1 LYS 111 H -0.32 0.84 0.12 -0.55 8.42 8.50 2qczA1 LYS 111 HA 0.29 0.01 0.37 -0.75 4.32 4.24 2qczA1 LYS 111 HB2 0.34 -0.03 0.09 -0.04 1.87 2.23 2qczA1 LYS 111 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 2qczA1 LYS 111 HG2 0.09 -0.01 0.11 -0.04 1.46 1.61 2qczA1 LYS 111 HG3 0.13 -0.02 0.04 -0.04 1.46 1.56 2qczA1 LYS 111 HD2 0.01 0.07 -0.21 -0.04 1.69 1.53 2qczA1 LYS 111 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2qczA1 LYS 111 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 2qczA1 LYS 111 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 2qczA1 GLN 112 H -0.14 0.36 -0.61 -0.55 8.47 7.54 2qczA1 GLN 112 HA -0.04 0.07 0.67 -0.75 4.36 4.31 2qczA1 GLN 112 HB2 -0.10 0.17 0.15 -0.04 2.15 2.33 2qczA1 GLN 112 HB3 -0.07 -0.01 -0.08 -0.04 2.02 1.82 2qczA1 GLN 112 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 2qczA1 GLN 112 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.25 2qczA1 GLN 112 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2qczA1 GLN 112 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 2qczA1 ASN 113 H -0.26 0.48 0.02 -0.55 8.53 8.23 2qczA1 ASN 113 HA -0.12 0.03 0.45 -0.75 4.76 4.36 2qczA1 ASN 113 HB2 -0.75 0.05 0.17 -0.04 2.88 2.31 2qczA1 ASN 113 HB3 -0.42 0.07 0.18 -0.04 2.79 2.58 2qczA1 ASN 113 HD21 -0.00 0.01 -0.21 -0.04 7.03 6.79 2qczA1 ASN 113 HD22 -0.09 0.01 -0.28 -0.04 7.74 7.33 2qczA1 LEU 114 H -0.07 0.42 -0.36 -0.55 8.37 7.82 2qczA1 LEU 114 HA 0.00 0.01 0.41 -0.75 4.35 4.02 2qczA1 LEU 114 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 2qczA1 LEU 114 HB3 0.05 0.14 -0.08 -0.04 1.64 1.70 2qczA1 LEU 114 HG 0.08 0.05 -0.07 -0.04 1.64 1.66 2qczA1 LEU 114 HD13 0.28 -0.04 -0.17 -0.04 0.93 0.97 2qczA1 LEU 114 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2qczA1 GLU 115 H -0.01 0.30 -0.13 -0.55 8.60 8.22 2qczA1 GLU 115 HA 0.00 0.09 0.23 -0.75 4.29 3.86 2qczA1 GLU 115 HB2 -0.01 0.04 0.30 -0.04 2.09 2.38 2qczA1 GLU 115 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 2qczA1 GLU 115 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 2qczA1 GLU 115 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2qczA1 ALA 116 H -0.02 0.63 -0.34 -0.55 8.40 8.11 2qczA1 ALA 116 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2qczA1 ALA 116 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 2qczA1 SER 117 H -0.01 0.31 -0.45 -0.55 8.46 7.76 2qczA1 SER 117 HA 0.00 0.08 0.61 -0.75 4.49 4.43 2qczA1 SER 117 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2qczA1 SER 117 HB3 0.01 -0.10 0.18 -0.04 3.93 3.97 2qczA1 GLY 118 H -0.00 0.67 -0.58 -0.55 8.43 7.97 2qczA1 GLY 118 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2qczA1 GLY 118 HA3 -0.00 0.03 0.43 -0.51 4.01 3.95 2qczA1 VAL 119 H 0.00 0.20 -0.63 -0.55 8.24 7.26 2qczA1 VAL 119 HA -0.00 0.09 0.56 -0.75 4.13 4.02 2qczA1 VAL 119 HB 0.00 -0.03 -0.00 -0.04 2.12 2.05 2qczA1 VAL 119 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2qczA1 VAL 119 HG23 0.01 -0.04 -0.27 -0.04 0.95 0.61 2qczA1 ARG 120 H -0.00 0.31 0.13 -0.55 8.46 8.34 2qczA1 ARG 120 HA 0.01 -0.02 0.30 -0.75 4.34 3.87 2qczA1 ARG 120 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 2qczA1 ARG 120 HB3 0.01 0.13 -0.05 -0.04 1.80 1.85 2qczA1 ARG 120 HG2 -0.00 0.19 -0.55 -0.04 1.67 1.27 2qczA1 ARG 120 HG3 -0.01 -0.08 -0.19 -0.04 1.67 1.36 2qczA1 ARG 120 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.06 2qczA1 ARG 120 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.11 2qczA1 VAL 121 H -0.01 0.08 0.08 -0.55 8.24 7.85 2qczA1 VAL 121 HA -0.02 0.19 0.42 -0.75 4.13 3.96 2qczA1 VAL 121 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2qczA1 VAL 121 HG13 -0.02 0.06 -0.07 -0.04 0.97 0.90 2qczA1 VAL 121 HG23 -0.03 -0.03 -0.13 -0.04 0.95 0.72 2qczA1 GLY 122 H -0.02 0.45 0.22 -0.55 8.43 8.54 2qczA1 GLY 122 HA2 -0.01 -0.06 0.40 -0.51 4.01 3.83 2qczA1 GLY 122 HA3 -0.01 0.14 0.75 -0.51 4.01 4.37 2qczA1 GLU 123 H -0.01 0.32 -0.53 -0.55 8.60 7.83 2qczA1 GLU 123 HA -0.02 0.08 0.59 -0.75 4.29 4.18 2qczA1 GLU 123 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 2qczA1 GLU 123 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.11 2qczA1 GLU 123 HG2 -0.01 -0.00 -0.15 -0.04 2.34 2.14 2qczA1 GLU 123 HG3 -0.01 0.13 0.00 -0.04 2.34 2.43 2qczA1 SER 124 H -0.03 0.14 0.17 -0.55 8.46 8.20 2qczA1 SER 124 HA -0.02 0.18 0.95 -0.75 4.49 4.85 2qczA1 SER 124 HB2 -0.03 0.04 -0.05 -0.04 3.95 3.88 2qczA1 SER 124 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 2qczA1 LEU 125 H -0.01 0.67 0.13 -0.55 8.37 8.61 2qczA1 LEU 125 HA -0.01 0.14 0.83 -0.75 4.35 4.55 2qczA1 LEU 125 HB2 -0.01 -0.01 -0.19 -0.04 1.64 1.39 2qczA1 LEU 125 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 2qczA1 LEU 125 HG -0.01 -0.03 -0.20 -0.04 1.64 1.35 2qczA1 LEU 125 HD13 -0.00 -0.03 -0.36 -0.04 0.93 0.50 2qczA1 LEU 125 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.65 2qczA1 ASP 126 H -0.00 0.24 0.05 -0.55 8.40 8.14 2qczA1 ASP 126 HA 0.01 0.15 0.62 -0.75 4.63 4.66 2qczA1 ASP 126 HB2 0.00 0.16 0.05 -0.04 2.71 2.89 2qczA1 ASP 126 HB3 0.00 -0.02 0.20 -0.04 2.70 2.83 2qczA1 ARG 127 H 0.02 0.33 0.13 -0.55 8.46 8.38 2qczA1 ARG 127 HA 0.00 0.08 0.48 -0.75 4.34 4.14 2qczA1 ARG 127 HB2 0.01 0.01 0.20 -0.04 1.90 2.07 2qczA1 ARG 127 HB3 0.00 0.02 0.05 -0.04 1.80 1.84 2qczA1 ARG 127 HG2 0.02 0.11 0.12 -0.04 1.67 1.88 2qczA1 ARG 127 HG3 0.02 0.01 0.05 -0.04 1.67 1.70 2qczA1 ARG 127 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 2qczA1 ARG 127 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2qczA1 THR 128 H 0.00 0.15 -0.53 -0.55 8.28 7.35 2qczA1 THR 128 HA -0.00 0.23 0.93 -0.75 4.39 4.79 2qczA1 THR 128 HB -0.01 0.02 0.16 -0.04 4.32 4.45 2qczA1 THR 128 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 2qczA1 THR 129 H -0.00 0.38 -0.05 -0.55 8.28 8.05 2qczA1 THR 129 HA -0.00 0.22 0.91 -0.75 4.39 4.76 2qczA1 THR 129 HB -0.00 0.00 0.15 -0.04 4.32 4.43 2qczA1 THR 129 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2qczA1 ILE 130 H -0.01 0.19 -0.20 -0.55 8.25 7.69 2qczA1 ILE 130 HA -0.01 0.07 0.35 -0.75 4.18 3.84 2qczA1 ILE 130 HB -0.01 0.04 0.05 -0.04 1.89 1.93 2qczA1 ILE 130 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 2qczA1 ILE 130 HG13 -0.01 0.09 0.02 -0.04 1.21 1.27 2qczA1 ILE 130 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2qczA1 ILE 130 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 2qczA1 ALA 131 H -0.01 0.18 -0.23 -0.55 8.40 7.80 2qczA1 ALA 131 HA -0.01 0.07 0.45 -0.75 4.34 4.09 2qczA1 ALA 131 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 2qczA1 ASP 132 H -0.00 0.21 -0.30 -0.55 8.40 7.76 2qczA1 ASP 132 HA 0.01 0.06 0.47 -0.75 4.63 4.41 2qczA1 ASP 132 HB2 0.00 0.19 0.16 -0.04 2.71 3.02 2qczA1 ASP 132 HB3 0.01 0.02 0.05 -0.04 2.70 2.73 2qczA1 ILE 133 H -0.00 0.41 -0.12 -0.55 8.25 7.99 2qczA1 ILE 133 HA 0.01 0.06 0.39 -0.75 4.18 3.88 2qczA1 ILE 133 HB -0.01 0.13 0.17 -0.04 1.89 2.14 2qczA1 ILE 133 HG12 0.01 0.04 -0.02 -0.04 1.49 1.47 2qczA1 ILE 133 HG13 -0.00 0.14 -0.04 -0.04 1.21 1.26 2qczA1 ILE 133 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2qczA1 ILE 133 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 2qczA1 GLU 134 H -0.02 0.59 -0.04 -0.55 8.60 8.58 2qczA1 GLU 134 HA -0.05 -0.01 0.32 -0.75 4.29 3.79 2qczA1 GLU 134 HB2 -0.02 0.02 0.20 -0.04 2.09 2.24 2qczA1 GLU 134 HB3 -0.05 0.22 0.14 -0.04 1.99 2.26 2qczA1 GLU 134 HG2 -0.08 -0.07 -0.06 -0.04 2.34 2.10 2qczA1 GLU 134 HG3 -0.04 0.09 0.06 -0.04 2.34 2.41 2qczA1 LYS 135 H -0.00 0.60 -0.14 -0.55 8.42 8.33 2qczA1 LYS 135 HA -0.00 0.01 0.40 -0.75 4.32 3.97 2qczA1 LYS 135 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 2qczA1 LYS 135 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 2qczA1 LYS 135 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.41 2qczA1 LYS 135 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.27 2qczA1 LYS 135 HD2 0.01 -0.03 0.08 -0.04 1.69 1.72 2qczA1 LYS 135 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2qczA1 LYS 135 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 2qczA1 LYS 135 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 2qczA1 GLY 136 H 0.01 0.64 -0.24 -0.55 8.43 8.30 2qczA1 GLY 136 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 2qczA1 GLY 136 HA3 0.03 0.11 0.30 -0.51 4.01 3.94 2qczA1 LEU 137 H 0.06 0.55 -0.15 -0.55 8.37 8.28 2qczA1 LEU 137 HA 0.19 0.00 0.43 -0.75 4.35 4.22 2qczA1 LEU 137 HB2 0.09 0.17 0.09 -0.04 1.64 1.95 2qczA1 LEU 137 HB3 0.44 -0.09 -0.08 -0.04 1.64 1.88 2qczA1 LEU 137 HG 0.09 0.14 -0.00 -0.04 1.64 1.82 2qczA1 LEU 137 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 2qczA1 LEU 137 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 2qczA1 GLU 138 H 0.05 0.61 -0.14 -0.55 8.60 8.57 2qczA1 GLU 138 HA 0.10 -0.06 0.24 -0.75 4.29 3.81 2qczA1 GLU 138 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 2qczA1 GLU 138 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 2qczA1 GLU 138 HG2 -0.01 -0.16 -0.18 -0.04 2.34 1.95 2qczA1 GLU 138 HG3 -0.00 0.50 0.08 -0.04 2.34 2.88 2qczA1 ASP 139 H -0.08 0.46 -0.47 -0.55 8.40 7.77 2qczA1 ASP 139 HA -0.99 0.02 0.46 -0.75 4.63 3.36 2qczA1 ASP 139 HB2 -0.06 0.15 0.24 -0.04 2.71 3.00 2qczA1 ASP 139 HB3 -0.07 -0.05 -0.03 -0.04 2.70 2.51 2qczA1 PHE 140 H 0.11 0.57 -0.07 -0.55 8.34 8.40 2qczA1 PHE 140 HA -0.10 -0.00 0.45 -0.75 4.62 4.22 2qczA1 PHE 140 HB2 -0.06 0.03 0.11 -0.04 3.15 3.19 2qczA1 PHE 140 HB3 -0.04 0.13 0.19 -0.04 3.06 3.30 2qczA1 PHE 140 HD2 -0.26 0.05 -0.10 -0.04 7.28 6.93 2qczA1 PHE 140 HE2 -0.30 -0.02 -0.08 -0.04 7.38 6.93 2qczA1 PHE 140 HZ -0.21 -0.05 -0.08 -0.04 7.32 6.94 2qczA1 TYR 141 H 0.10 0.46 -0.54 -0.55 8.29 7.75 2qczA1 TYR 141 HA -0.24 -0.04 0.37 -0.75 4.56 3.89 2qczA1 TYR 141 HB2 -0.04 0.21 0.14 -0.04 3.06 3.33 2qczA1 TYR 141 HB3 -0.05 0.12 0.12 -0.04 2.98 3.13 2qczA1 TYR 141 HD2 0.09 0.13 -0.05 -0.04 7.15 7.28 2qczA1 TYR 141 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 2qczA1 TYR 142 H -0.24 0.55 -0.55 -0.55 8.29 7.50 2qczA1 TYR 142 HA -0.69 0.03 0.23 -0.75 4.56 3.38 2qczA1 TYR 142 HB2 -0.07 0.17 0.09 -0.04 3.06 3.21 2qczA1 TYR 142 HB3 -0.01 -0.12 -0.02 -0.04 2.98 2.78 2qczA1 TYR 142 HD2 -0.06 0.00 -0.10 -0.04 7.15 6.95 2qczA1 TYR 142 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.88 2qczA1 SER 143 H -0.30 0.48 -0.18 -0.55 8.46 7.92 2qczA1 SER 143 HA -0.12 -0.05 0.41 -0.75 4.49 3.98 2qczA1 SER 143 HB2 -0.20 -0.07 0.12 -0.04 3.95 3.76 2qczA1 SER 143 HB3 -0.27 0.04 0.13 -0.04 3.93 3.80 2qczA1 VAL 144 H -0.32 0.31 -0.63 -0.55 8.24 7.05 2qczA1 VAL 144 HA -0.16 0.21 0.91 -0.75 4.13 4.33 2qczA1 VAL 144 HB -0.40 0.00 -0.01 -0.04 2.12 1.67 2qczA1 VAL 144 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.87 2qczA1 VAL 144 HG23 -0.14 0.00 0.03 -0.04 0.95 0.80 2qczA1 GLY 145 H -0.24 0.44 -0.38 -0.55 8.43 7.71 2qczA1 GLY 145 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.81 2qczA1 GLY 145 HA3 -0.00 0.11 0.59 -0.51 4.01 4.19 2qczA1 LYS 146 H -0.20 0.31 -0.26 -0.55 8.42 7.72 2qczA1 LYS 146 HA 0.02 0.24 0.79 -0.75 4.32 4.61 2qczA1 LYS 146 HB2 0.24 0.12 0.15 -0.04 1.87 2.34 2qczA1 LYS 146 HB3 0.09 -0.20 0.00 -0.04 1.79 1.65 2qczA1 LYS 146 HG2 0.05 0.09 -0.35 -0.04 1.46 1.21 2qczA1 LYS 146 HG3 0.06 0.11 -0.22 -0.04 1.46 1.36 2qczA1 LYS 146 HD2 0.33 -0.07 -0.04 -0.04 1.69 1.87 2qczA1 LYS 146 HD3 0.07 -0.12 -0.06 -0.04 1.68 1.53 2qczA1 LYS 146 HE2 0.07 0.03 -0.05 -0.04 2.99 2.99 2qczA1 LYS 146 HE3 0.08 -0.10 -0.04 -0.04 2.99 2.89 2qczA1 TYR 147 H 0.18 0.33 0.00 -0.55 8.29 8.25 2qczA1 TYR 147 HA 0.35 0.18 0.53 -0.75 4.56 4.87 2qczA1 TYR 147 HB2 -0.03 0.05 -0.00 -0.04 3.06 3.03 2qczA1 TYR 147 HB3 -0.20 0.01 0.12 -0.04 2.98 2.87 2qczA1 TYR 147 HD2 -0.45 0.09 -0.07 -0.04 7.15 6.68 2qczA1 TYR 147 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.71 2qczA1 SER 148 H 0.12 0.05 -0.40 -0.55 8.46 7.69 2qczA1 SER 148 HA 0.13 0.26 0.86 -0.75 4.49 4.98 2qczA1 SER 148 HB2 0.06 0.01 0.16 -0.04 3.95 4.14 2qczA1 SER 148 HB3 0.09 0.03 -0.12 -0.04 3.93 3.89 2qczA1 ALA 149 H 0.09 0.21 -0.13 -0.55 8.40 8.02 2qczA1 ALA 149 HA -0.09 0.15 0.53 -0.75 4.34 4.18 2qczA1 ALA 149 HB3 -0.24 0.00 0.02 -0.04 1.41 1.16 2qczA1 SER 150 H -0.07 0.43 0.17 -0.55 8.46 8.44 2qczA1 SER 150 HA -0.02 0.14 0.80 -0.75 4.49 4.65 2qczA1 SER 150 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.95 2qczA1 SER 150 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 2qczA1 VAL 151 H -0.06 0.25 0.06 -0.55 8.24 7.93 2qczA1 VAL 151 HA -0.20 0.33 1.03 -0.75 4.13 4.54 2qczA1 VAL 151 HB -0.60 0.00 -0.08 -0.04 2.12 1.41 2qczA1 VAL 151 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.61 2qczA1 VAL 151 HG23 -0.30 -0.02 -0.25 -0.04 0.95 0.34 2qczA1 LYS 152 H -0.16 0.49 0.24 -0.55 8.42 8.43 2qczA1 LYS 152 HA -0.08 0.11 0.84 -0.75 4.32 4.44 2qczA1 LYS 152 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 2qczA1 LYS 152 HB3 -0.07 0.00 0.10 -0.04 1.79 1.78 2qczA1 LYS 152 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 2qczA1 LYS 152 HG3 -0.05 0.06 -0.30 -0.04 1.46 1.12 2qczA1 LYS 152 HD2 -0.04 -0.03 0.09 -0.04 1.69 1.67 2qczA1 LYS 152 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 2qczA1 LYS 152 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2qczA1 LYS 152 HE3 -0.03 0.11 0.02 -0.04 2.99 3.06 2qczA1 ALA 153 H -0.06 0.18 0.16 -0.55 8.40 8.13 2qczA1 ALA 153 HA -0.09 0.26 1.00 -0.75 4.34 4.77 2qczA1 ALA 153 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.27 2qczA1 VAL 154 H -0.05 0.95 0.36 -0.55 8.24 8.95 2qczA1 VAL 154 HA -0.03 0.16 0.96 -0.75 4.13 4.46 2qczA1 VAL 154 HB -0.03 -0.05 0.18 -0.04 2.12 2.17 2qczA1 VAL 154 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 2qczA1 VAL 154 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.76 2qczA1 VAL 155 H -0.02 0.21 0.13 -0.55 8.24 8.02 2qczA1 VAL 155 HA -0.03 0.28 0.94 -0.75 4.13 4.57 2qczA1 VAL 155 HB -0.01 0.00 0.14 -0.04 2.12 2.21 2qczA1 VAL 155 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 2qczA1 VAL 155 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 2qczA1 THR 156 H -0.02 0.69 0.37 -0.55 8.28 8.76 2qczA1 THR 156 HA -0.01 0.25 1.04 -0.75 4.39 4.91 2qczA1 THR 156 HB -0.02 -0.11 0.13 -0.04 4.32 4.28 2qczA1 THR 156 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 2qczA1 PRO 157 HA -0.01 0.08 0.60 -0.51 4.44 4.61 2qczA1 PRO 157 HB2 -0.00 0.14 0.03 -0.04 2.28 2.41 2qczA1 PRO 157 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2qczA1 PRO 157 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 2qczA1 PRO 157 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2qczA1 PRO 157 HD2 -0.01 0.07 0.31 -0.04 3.68 4.01 2qczA1 PRO 157 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 2qczA1 LEU 158 H -0.01 0.54 0.23 -0.55 8.37 8.58 2qczA1 LEU 158 HA -0.01 0.18 0.80 -0.75 4.35 4.57 2qczA1 LEU 158 HB2 -0.01 -0.07 -0.19 -0.04 1.64 1.33 2qczA1 LEU 158 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.66 2qczA1 LEU 158 HG -0.01 -0.02 -0.33 -0.04 1.64 1.24 2qczA1 LEU 158 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.66 2qczA1 LEU 158 HD23 -0.01 0.06 -0.29 -0.04 0.89 0.60 2qczA1 PRO 159 HA -0.00 0.14 0.55 -0.51 4.44 4.62 2qczA1 PRO 159 HB2 -0.00 0.01 0.10 -0.04 2.28 2.34 2qczA1 PRO 159 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2qczA1 PRO 159 HG2 -0.00 -0.11 0.15 -0.04 2.03 2.02 2qczA1 PRO 159 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2qczA1 PRO 159 HD2 -0.01 0.06 0.16 -0.04 3.68 3.86 2qczA1 PRO 159 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 2qczA1 ARG 160 H -0.00 0.03 0.03 -0.55 8.46 7.96 2qczA1 ARG 160 HA 0.00 0.12 0.40 -0.75 4.34 4.11 2qczA1 ARG 160 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.02 2qczA1 ARG 160 HB3 -0.00 -0.36 0.24 -0.04 1.80 1.64 2qczA1 ARG 160 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 2qczA1 ARG 160 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 2qczA1 ARG 160 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 2qczA1 ARG 160 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2qczA1 ASN 161 H 0.00 0.11 0.04 -0.55 8.53 8.13 2qczA1 ASN 161 HA 0.01 0.32 0.82 -0.75 4.76 5.15 2qczA1 ASN 161 HB2 0.01 0.02 -0.00 -0.04 2.88 2.87 2qczA1 ASN 161 HB3 0.01 -0.06 0.11 -0.04 2.79 2.80 2qczA1 ASN 161 HD21 0.02 0.24 -0.62 -0.04 7.03 6.63 2qczA1 ASN 161 HD22 0.01 -0.08 -0.08 -0.04 7.74 7.56 2qczA1 ARG 162 H -0.00 0.04 -0.41 -0.55 8.46 7.54 2qczA1 ARG 162 HA -0.01 0.22 0.96 -0.75 4.34 4.76 2qczA1 ARG 162 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 2qczA1 ARG 162 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 2qczA1 ARG 162 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.53 2qczA1 ARG 162 HG3 -0.01 -0.16 0.02 -0.04 1.67 1.49 2qczA1 ARG 162 HD2 -0.01 0.08 -0.04 -0.04 3.22 3.20 2qczA1 ARG 162 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2qczA1 VAL 163 H -0.01 0.61 0.50 -0.55 8.24 8.79 2qczA1 VAL 163 HA -0.01 0.23 0.85 -0.75 4.13 4.44 2qczA1 VAL 163 HB -0.01 -0.02 -0.37 -0.04 2.12 1.69 2qczA1 VAL 163 HG13 -0.02 -0.02 -0.37 -0.04 0.97 0.53 2qczA1 VAL 163 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 2qczA1 ASP 164 H -0.02 0.79 0.35 -0.55 8.40 8.97 2qczA1 ASP 164 HA -0.04 0.09 1.08 -0.75 4.63 5.00 2qczA1 ASP 164 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 2qczA1 ASP 164 HB3 -0.03 0.08 0.12 -0.04 2.70 2.84 2qczA1 LEU 165 H -0.07 0.67 0.26 -0.55 8.37 8.69 2qczA1 LEU 165 HA -0.05 0.19 0.93 -0.75 4.35 4.67 2qczA1 LEU 165 HB2 -0.04 -0.00 -0.12 -0.04 1.64 1.43 2qczA1 LEU 165 HB3 -0.07 0.04 0.18 -0.04 1.64 1.75 2qczA1 LEU 165 HG -0.06 -0.04 -0.28 -0.04 1.64 1.21 2qczA1 LEU 165 HD13 -0.04 0.01 -0.21 -0.04 0.93 0.65 2qczA1 LEU 165 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 2qczA1 LYS 166 H -0.05 0.80 0.27 -0.55 8.42 8.88 2qczA1 LYS 166 HA -0.11 0.25 1.10 -0.75 4.32 4.81 2qczA1 LYS 166 HB2 -0.05 -0.03 -0.01 -0.04 1.87 1.73 2qczA1 LYS 166 HB3 -0.04 0.00 0.19 -0.04 1.79 1.90 2qczA1 LYS 166 HG2 -0.02 -0.05 -0.23 -0.04 1.46 1.12 2qczA1 LYS 166 HG3 -0.02 0.15 -0.10 -0.04 1.46 1.44 2qczA1 LYS 166 HD2 0.00 -0.02 -0.15 -0.04 1.69 1.48 2qczA1 LYS 166 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 2qczA1 LYS 166 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2qczA1 LYS 166 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.89 2qczA1 LEU 167 H -0.05 0.58 0.26 -0.55 8.37 8.61 2qczA1 LEU 167 HA -0.14 0.21 0.97 -0.75 4.35 4.63 2qczA1 LEU 167 HB2 0.30 -0.07 0.09 -0.04 1.64 1.92 2qczA1 LEU 167 HB3 -0.32 0.04 -0.11 -0.04 1.64 1.21 2qczA1 LEU 167 HG -0.05 -0.09 -0.42 -0.04 1.64 1.04 2qczA1 LEU 167 HD13 0.17 0.00 -0.18 -0.04 0.93 0.89 2qczA1 LEU 167 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.59 2qczA1 VAL 168 H -0.15 0.74 0.34 -0.55 8.24 8.61 2qczA1 VAL 168 HA 0.05 0.13 0.85 -0.75 4.13 4.41 2qczA1 VAL 168 HB -0.07 -0.06 0.18 -0.04 2.12 2.13 2qczA1 VAL 168 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2qczA1 VAL 168 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2qczA1 PHE 169 H 0.29 0.90 0.48 -0.55 8.34 9.45 2qczA1 PHE 169 HA -0.03 0.26 1.12 -0.75 4.62 5.21 2qczA1 PHE 169 HB2 0.03 -0.15 -0.30 -0.04 3.15 2.69 2qczA1 PHE 169 HB3 -0.10 -0.03 -0.13 -0.04 3.06 2.76 2qczA1 PHE 169 HD2 0.03 0.00 -0.14 -0.04 7.28 7.13 2qczA1 PHE 169 HE2 0.36 -0.01 -0.10 -0.04 7.38 7.59 2qczA1 PHE 169 HZ 0.16 0.00 -0.13 -0.04 7.32 7.31 2qczA1 GLN 170 H 0.00 0.57 0.16 -0.55 8.47 8.65 2qczA1 GLN 170 HA 0.02 0.14 0.85 -0.75 4.36 4.61 2qczA1 GLN 170 HB2 -0.02 0.08 0.22 -0.04 2.15 2.39 2qczA1 GLN 170 HB3 -0.01 0.03 0.19 -0.04 2.02 2.19 2qczA1 GLN 170 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 2qczA1 GLN 170 HG3 -0.00 -0.03 -0.23 -0.04 2.39 2.08 2qczA1 GLN 170 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2qczA1 GLN 170 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2qczA1 GLU 171 H -0.01 0.16 -0.09 -0.55 8.60 8.12 2qczA1 GLU 171 HA -0.29 -0.06 0.43 -0.75 4.29 3.63 2qczA1 GLU 171 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 2qczA1 GLU 171 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 2qczA1 GLU 171 HG2 -0.25 0.00 0.02 -0.04 2.34 2.07 2qczA1 GLU 171 HG3 -0.01 0.14 0.08 -0.04 2.34 2.51 2qczA1 GLY 172 H -0.05 -0.03 0.00 -0.55 8.43 7.81 2qczA1 GLY 172 HA2 0.00 0.22 0.74 -0.51 4.01 4.46 2qczA1 GLY 172 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 2qczA1 VAL 173 H 0.03 0.14 0.12 -0.55 8.24 7.98 2qczA1 VAL 173 HA 0.03 0.07 0.65 -0.75 4.13 4.13 2qczA1 VAL 173 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 2qczA1 VAL 173 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 2qczA1 VAL 173 HG23 0.03 0.08 0.05 -0.04 0.95 1.07 2qczA1 SER 174 H 0.03 0.04 0.14 -0.55 8.46 8.13 2qczA1 SER 174 HA 0.06 0.14 0.49 -0.75 4.49 4.42 2qczA1 SER 174 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 2qczA1 SER 174 HB3 0.03 0.05 0.08 -0.04 3.93 4.06 2qczA1 ALA 175 H 0.12 0.44 0.33 -0.55 8.40 8.74 2qczA1 ALA 175 HA 0.05 0.30 0.78 -0.75 4.34 4.72 2qczA1 ALA 175 HB3 0.12 0.00 -0.27 -0.04 1.41 1.23 2qczA1 GLU 176 H -0.01 0.45 0.23 -0.55 8.60 8.72 2qczA1 GLU 176 HA 0.00 0.13 0.98 -0.75 4.29 4.64 2qczA1 GLU 176 HB2 -0.03 0.09 -0.03 -0.04 2.09 2.08 2qczA1 GLU 176 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 2qczA1 GLU 176 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 2qczA1 GLU 176 HG3 -0.03 0.01 0.18 -0.04 2.34 2.46 2qczA1 ILE 177 H -0.04 0.15 0.16 -0.55 8.25 7.97 2qczA1 ILE 177 HA -0.15 0.09 0.52 -0.75 4.18 3.88 2qczA1 ILE 177 HB -0.03 0.07 0.13 -0.04 1.89 2.01 2qczA1 ILE 177 HG12 -0.08 0.01 0.03 -0.04 1.49 1.40 2qczA1 ILE 177 HG13 -0.04 -0.04 0.12 -0.04 1.21 1.21 2qczA1 ILE 177 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.65 2qczA1 ILE 177 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.76 2qczA1 GLN 178 H -0.33 0.53 0.47 -0.55 8.47 8.59 2qczA1 GLN 178 HA -0.18 0.16 0.75 -0.75 4.36 4.35 2qczA1 GLN 178 HB2 -1.21 -0.01 0.02 -0.04 2.15 0.91 2qczA1 GLN 178 HB3 -0.51 -0.03 0.02 -0.04 2.02 1.47 2qczA1 GLN 178 HG2 -0.29 0.11 0.14 -0.04 2.40 2.31 2qczA1 GLN 178 HG3 -0.41 -0.09 -0.04 -0.04 2.39 1.81 2qczA1 GLN 178 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.82 2qczA1 GLN 178 HE22 -0.10 0.18 -0.14 -0.04 7.69 7.58 2qczA1 GLN 179 H -0.25 0.25 0.32 -0.55 8.47 8.25 2qczA1 GLN 179 HA -0.03 0.15 0.63 -0.75 4.36 4.36 2qczA1 GLN 179 HB2 0.05 0.07 -0.30 -0.04 2.15 1.93 2qczA1 GLN 179 HB3 0.14 -0.10 -0.02 -0.04 2.02 2.00 2qczA1 GLN 179 HG2 0.07 -0.02 -0.09 -0.04 2.40 2.32 2qczA1 GLN 179 HG3 0.04 0.05 0.10 -0.04 2.39 2.54 2qczA1 GLN 179 HE21 0.06 -0.00 -0.03 -0.04 6.97 6.95 2qczA1 GLN 179 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.66 2qczA1 ILE 180 H 0.02 0.26 0.15 -0.55 8.25 8.13 2qczA1 ILE 180 HA 0.03 0.40 0.99 -0.75 4.18 4.85 2qczA1 ILE 180 HB 0.06 -0.03 -0.26 -0.04 1.89 1.62 2qczA1 ILE 180 HG12 0.15 -0.02 -0.08 -0.04 1.49 1.50 2qczA1 ILE 180 HG13 0.05 0.06 0.16 -0.04 1.21 1.43 2qczA1 ILE 180 HG23 0.15 -0.01 -0.07 -0.04 0.93 0.96 2qczA1 ILE 180 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 2qczA1 ASN 181 H 0.04 0.82 0.52 -0.55 8.53 9.37 2qczA1 ASN 181 HA 0.02 0.16 1.08 -0.75 4.76 5.27 2qczA1 ASN 181 HB2 0.03 0.01 -0.10 -0.04 2.88 2.78 2qczA1 ASN 181 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 2qczA1 ASN 181 HD21 0.01 0.02 -0.07 -0.04 7.03 6.96 2qczA1 ASN 181 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2qczA1 ILE 182 H 0.02 0.17 0.23 -0.55 8.25 8.12 2qczA1 ILE 182 HA 0.05 0.31 1.09 -0.75 4.18 4.87 2qczA1 ILE 182 HB 0.03 -0.10 0.17 -0.04 1.89 1.95 2qczA1 ILE 182 HG12 0.13 0.10 -0.09 -0.04 1.49 1.59 2qczA1 ILE 182 HG13 0.06 -0.05 -0.23 -0.04 1.21 0.95 2qczA1 ILE 182 HG23 0.08 0.00 -0.08 -0.04 0.93 0.89 2qczA1 ILE 182 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 2qczA1 VAL 183 H 0.01 0.63 0.27 -0.55 8.24 8.60 2qczA1 VAL 183 HA -0.02 0.14 1.01 -0.75 4.13 4.50 2qczA1 VAL 183 HB -0.00 -0.01 0.05 -0.04 2.12 2.13 2qczA1 VAL 183 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 2qczA1 VAL 183 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 2qczA1 GLY 184 H -0.12 0.20 0.18 -0.55 8.43 8.15 2qczA1 GLY 184 HA2 -0.10 0.07 0.34 -0.51 4.01 3.81 2qczA1 GLY 184 HA3 -0.07 0.34 0.90 -0.51 4.01 4.68 2qczA1 ASN 185 H -0.12 0.01 -0.02 -0.55 8.53 7.86 2qczA1 ASN 185 HA -0.03 0.06 0.64 -0.75 4.76 4.68 2qczA1 ASN 185 HB2 0.14 0.09 0.10 -0.04 2.88 3.17 2qczA1 ASN 185 HB3 0.13 -0.00 0.01 -0.04 2.79 2.89 2qczA1 ASN 185 HD21 0.01 -0.26 0.15 -0.04 7.03 6.89 2qczA1 ASN 185 HD22 0.06 0.90 0.23 -0.04 7.74 8.89 2qczA1 HIS 186 H 0.07 -0.14 0.30 -0.55 8.41 8.09 2qczA1 HIS 186 HA 0.03 0.17 0.72 -0.75 4.63 4.79 2qczA1 HIS 186 HB2 0.04 0.03 0.00 -0.04 3.26 3.30 2qczA1 HIS 186 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 2qczA1 HIS 186 HD2 0.04 0.04 -0.02 -0.04 6.97 6.99 2qczA1 HIS 186 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 2qczA1 ALA 187 H 0.08 -0.19 0.23 -0.55 8.40 7.98 2qczA1 ALA 187 HA -0.15 0.24 0.80 -0.75 4.34 4.47 2qczA1 ALA 187 HB3 -0.22 0.02 0.07 -0.04 1.41 1.24 2qczA1 PHE 188 H 0.06 0.07 0.00 -0.55 8.34 7.93 2qczA1 PHE 188 HA 0.02 0.19 0.61 -0.75 4.62 4.68 2qczA1 PHE 188 HB2 -0.05 -0.07 -0.08 -0.04 3.15 2.90 2qczA1 PHE 188 HB3 -0.06 0.00 -0.02 -0.04 3.06 2.94 2qczA1 PHE 188 HD2 -0.21 -0.09 -0.04 -0.04 7.28 6.90 2qczA1 PHE 188 HE2 -0.16 0.00 -0.03 -0.04 7.38 7.15 2qczA1 PHE 188 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 2qczA1 THR 189 H 0.13 0.20 0.10 -0.55 8.28 8.16 2qczA1 THR 189 HA 0.04 0.18 0.56 -0.75 4.39 4.41 2qczA1 THR 189 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2qczA1 THR 189 HG23 0.03 0.06 -0.00 -0.04 1.22 1.26 2qczA1 THR 190 H -0.00 0.27 0.22 -0.55 8.28 8.22 2qczA1 THR 190 HA -0.04 0.06 0.37 -0.75 4.39 4.03 2qczA1 THR 190 HB -0.04 0.02 0.15 -0.04 4.32 4.41 2qczA1 THR 190 HG23 -0.00 0.02 0.21 -0.04 1.22 1.41 2qczA1 ASP 191 H -0.04 0.05 -0.33 -0.55 8.40 7.53 2qczA1 ASP 191 HA -0.10 0.11 0.40 -0.75 4.63 4.28 2qczA1 ASP 191 HB2 -0.04 -0.00 0.08 -0.04 2.71 2.70 2qczA1 ASP 191 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.60 2qczA1 GLU 192 H -0.07 0.20 -0.28 -0.55 8.60 7.91 2qczA1 GLU 192 HA -0.17 0.11 0.46 -0.75 4.29 3.94 2qczA1 GLU 192 HB2 0.01 -0.18 0.18 -0.04 2.09 2.05 2qczA1 GLU 192 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2qczA1 GLU 192 HG2 -0.01 0.00 0.03 -0.04 2.34 2.33 2qczA1 GLU 192 HG3 0.12 -0.01 0.03 -0.04 2.34 2.44 2qczA1 LEU 193 H -0.17 0.41 -0.07 -0.55 8.37 8.00 2qczA1 LEU 193 HA -0.53 0.08 0.30 -0.75 4.35 3.46 2qczA1 LEU 193 HB2 -0.19 -0.00 0.04 -0.04 1.64 1.44 2qczA1 LEU 193 HB3 -0.20 0.01 -0.05 -0.04 1.64 1.36 2qczA1 LEU 193 HG -0.04 -0.01 -0.26 -0.04 1.64 1.29 2qczA1 LEU 193 HD13 0.17 -0.03 -0.11 -0.04 0.93 0.92 2qczA1 LEU 193 HD23 -0.37 0.01 -0.10 -0.04 0.89 0.40 2qczA1 ILE 194 H -0.36 0.60 -0.17 -0.55 8.25 7.77 2qczA1 ILE 194 HA -1.58 0.01 0.41 -0.75 4.18 2.26 2qczA1 ILE 194 HB -0.27 0.08 0.11 -0.04 1.89 1.77 2qczA1 ILE 194 HG12 -0.40 -0.06 -0.03 -0.04 1.49 0.96 2qczA1 ILE 194 HG13 -0.29 0.05 0.09 -0.04 1.21 1.02 2qczA1 ILE 194 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 2qczA1 ILE 194 HD13 -0.08 -0.04 -0.02 -0.04 0.88 0.71 2qczA1 SER 195 H -0.32 0.40 -0.23 -0.55 8.46 7.76 2qczA1 SER 195 HA -0.19 -0.02 0.36 -0.75 4.49 3.89 2qczA1 SER 195 HB2 -0.26 -0.04 0.11 -0.04 3.95 3.72 2qczA1 SER 195 HB3 -0.21 0.02 0.18 -0.04 3.93 3.88 2qczA1 HIS 196 H -0.31 0.21 -0.87 -0.55 8.41 6.91 2qczA1 HIS 196 HA -0.03 0.17 0.67 -0.75 4.63 4.69 2qczA1 HIS 196 HB2 -0.16 0.15 -0.00 -0.04 3.26 3.21 2qczA1 HIS 196 HB3 0.01 -0.05 -0.03 -0.04 3.20 3.09 2qczA1 HIS 196 HD2 -0.59 -0.01 -0.05 -0.04 6.97 6.27 2qczA1 HIS 196 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 2qczA1 PHE 197 H -0.08 0.48 -0.01 -0.55 8.34 8.18 2qczA1 PHE 197 HA 0.01 -0.02 0.35 -0.75 4.62 4.21 2qczA1 PHE 197 HB2 -0.02 0.09 0.14 -0.04 3.15 3.32 2qczA1 PHE 197 HB3 -0.01 -0.05 -0.03 -0.04 3.06 2.93 2qczA1 PHE 197 HD2 -0.01 -0.00 -0.05 -0.04 7.28 7.18 2qczA1 PHE 197 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.19 2qczA1 PHE 197 HZ 0.02 -0.07 -0.15 -0.04 7.32 7.08 2qczA1 GLN 198 H 0.10 0.19 -0.25 -0.55 8.47 7.96 2qczA1 GLN 198 HA 0.06 0.02 0.62 -0.75 4.36 4.31 2qczA1 LEU 199 H 0.04 0.14 0.26 -0.55 8.37 8.27 2qczA1 LEU 199 HA 0.03 0.04 0.21 -0.75 4.35 3.88 2qczA1 LEU 199 HB2 0.07 0.21 -0.60 -0.04 1.64 1.28 2qczA1 LEU 199 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 2qczA1 LEU 199 HG 0.06 -0.05 0.02 -0.04 1.64 1.63 2qczA1 LEU 199 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2qczA1 LEU 199 HD23 0.03 0.01 0.11 -0.04 0.89 1.00 2qczA1 GLN 217 HA -0.01 -0.06 0.23 -0.75 4.36 3.77 2qczA1 GLN 217 HB2 0.02 -0.03 0.15 -0.04 2.15 2.25 2qczA1 GLN 217 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 2qczA1 GLN 217 HG2 0.02 0.00 0.85 -0.04 2.40 3.23 2qczA1 GLN 217 HG3 0.01 0.00 0.24 -0.04 2.39 2.60 2qczA1 GLN 217 HE21 0.02 0.09 -0.06 -0.04 6.97 6.98 2qczA1 GLN 217 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 2qczA1 LYS 218 H -0.03 0.08 0.11 -0.55 8.42 8.03 2qczA1 LYS 218 HA -0.01 0.19 0.69 -0.75 4.32 4.43 2qczA1 LYS 218 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2qczA1 LYS 218 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 2qczA1 LYS 218 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 2qczA1 LYS 218 HG3 -0.02 0.07 0.01 -0.04 1.46 1.48 2qczA1 LYS 218 HD2 0.03 -0.05 0.08 -0.04 1.69 1.70 2qczA1 LYS 218 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2qczA1 LYS 218 HE2 0.02 0.08 0.03 -0.04 2.99 3.08 2qczA1 LYS 218 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2qczA1 LEU 219 H 0.02 0.22 0.17 -0.55 8.37 8.23 2qczA1 LEU 219 HA -0.09 0.09 0.36 -0.75 4.35 3.96 2qczA1 LEU 219 HB2 0.09 0.05 0.17 -0.04 1.64 1.91 2qczA1 LEU 219 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 2qczA1 LEU 219 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 2qczA1 LEU 219 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 2qczA1 LEU 219 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.71 2qczA1 ALA 220 H -0.01 0.20 -0.01 -0.55 8.40 8.03 2qczA1 ALA 220 HA -0.02 0.07 0.33 -0.75 4.34 3.96 2qczA1 ALA 220 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2qczA1 GLY 221 H -0.06 0.05 -0.60 -0.55 8.43 7.27 2qczA1 GLY 221 HA2 -0.05 0.05 0.39 -0.51 4.01 3.90 2qczA1 GLY 221 HA3 -0.06 0.06 0.24 -0.51 4.01 3.74 2qczA1 ASP 222 H -0.20 0.53 0.01 -0.55 8.40 8.19 2qczA1 ASP 222 HA -0.54 0.06 0.40 -0.75 4.63 3.80 2qczA1 ASP 222 HB2 -0.46 0.04 0.13 -0.04 2.71 2.38 2qczA1 ASP 222 HB3 -1.77 -0.07 -0.03 -0.04 2.70 0.79 2qczA1 LEU 223 H -0.17 0.74 -0.12 -0.55 8.37 8.28 2qczA1 LEU 223 HA -0.05 -0.03 0.32 -0.75 4.35 3.84 2qczA1 LEU 223 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 2qczA1 LEU 223 HB3 0.01 0.01 -0.08 -0.04 1.64 1.54 2qczA1 LEU 223 HG 0.02 -0.00 -0.07 -0.04 1.64 1.54 2qczA1 LEU 223 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2qczA1 LEU 223 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 2qczA1 GLU 224 H -0.05 0.46 -0.32 -0.55 8.60 8.14 2qczA1 GLU 224 HA 0.03 0.01 0.47 -0.75 4.29 4.05 2qczA1 GLU 224 HB2 -0.02 0.13 0.18 -0.04 2.09 2.34 2qczA1 GLU 224 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2qczA1 GLU 224 HG2 0.02 -0.05 0.01 -0.04 2.34 2.27 2qczA1 GLU 224 HG3 -0.01 0.20 0.08 -0.04 2.34 2.57 2qczA1 THR 225 H -0.05 0.51 -0.13 -0.55 8.28 8.06 2qczA1 THR 225 HA 0.05 0.05 0.50 -0.75 4.39 4.23 2qczA1 THR 225 HB 0.07 -0.01 0.04 -0.04 4.32 4.38 2qczA1 THR 225 HG23 -0.02 0.02 0.09 -0.04 1.22 1.26 2qczA1 LEU 226 H 0.05 0.68 -0.12 -0.55 8.37 8.44 2qczA1 LEU 226 HA 0.22 0.02 0.36 -0.75 4.35 4.20 2qczA1 LEU 226 HB2 0.37 0.06 0.03 -0.04 1.64 2.05 2qczA1 LEU 226 HB3 0.18 0.09 0.06 -0.04 1.64 1.93 2qczA1 LEU 226 HG 0.34 -0.04 -0.10 -0.04 1.64 1.81 2qczA1 LEU 226 HD13 0.41 -0.01 -0.28 -0.04 0.93 1.01 2qczA1 LEU 226 HD23 0.28 -0.02 -0.03 -0.04 0.89 1.07 2qczA1 ARG 227 H 0.13 0.46 -0.36 -0.55 8.46 8.13 2qczA1 ARG 227 HA 0.21 -0.01 0.33 -0.75 4.34 4.11 2qczA1 ARG 227 HB2 0.16 0.25 0.15 -0.04 1.90 2.42 2qczA1 ARG 227 HB3 0.13 0.02 -0.02 -0.04 1.80 1.90 2qczA1 ARG 227 HG2 0.31 -0.00 -0.06 -0.04 1.67 1.87 2qczA1 ARG 227 HG3 0.48 -0.08 -0.04 -0.04 1.67 1.98 2qczA1 ARG 227 HD2 0.13 -0.02 -0.03 -0.04 3.22 3.25 2qczA1 ARG 227 HD3 0.12 0.04 -0.04 -0.04 3.22 3.29 2qczA1 SER 228 H 0.07 0.55 -0.08 -0.55 8.46 8.45 2qczA1 SER 228 HA 0.03 -0.02 0.38 -0.75 4.49 4.13 2qczA1 SER 228 HB2 0.03 0.13 0.18 -0.04 3.95 4.25 2qczA1 SER 228 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 2qczA1 TYR 229 H 0.11 0.71 -0.26 -0.55 8.29 8.30 2qczA1 TYR 229 HA -0.18 -0.01 0.26 -0.75 4.56 3.87 2qczA1 TYR 229 HB2 -0.11 0.18 0.11 -0.04 3.06 3.19 2qczA1 TYR 229 HB3 -0.14 0.10 0.12 -0.04 2.98 3.03 2qczA1 TYR 229 HD2 -0.66 0.01 -0.13 -0.04 7.15 6.33 2qczA1 TYR 229 HE2 -1.44 -0.03 -0.09 -0.04 6.85 5.25 2qczA1 TYR 230 H 0.00 0.43 -0.19 -0.55 8.29 7.99 2qczA1 TYR 230 HA -0.10 0.04 0.50 -0.75 4.56 4.25 2qczA1 TYR 230 HB2 -1.26 0.14 0.12 -0.04 3.06 2.01 2qczA1 TYR 230 HB3 -0.32 -0.05 -0.03 -0.04 2.98 2.54 2qczA1 TYR 230 HD2 -0.67 0.14 0.01 -0.04 7.15 6.59 2qczA1 TYR 230 HE2 -0.13 -0.04 -0.04 -0.04 6.85 6.59 2qczA1 LEU 231 H 0.04 0.66 -0.02 -0.55 8.37 8.50 2qczA1 LEU 231 HA 0.30 -0.06 0.18 -0.75 4.35 4.01 2qczA1 LEU 231 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 2qczA1 LEU 231 HB3 0.24 -0.11 -0.06 -0.04 1.64 1.66 2qczA1 LEU 231 HG 0.23 0.09 0.02 -0.04 1.64 1.93 2qczA1 LEU 231 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 2qczA1 LEU 231 HD23 0.31 0.01 -0.15 -0.04 0.89 1.02 2qczA1 ASP 232 H -0.05 0.81 -0.23 -0.55 8.40 8.37 2qczA1 ASP 232 HA -0.10 0.23 0.79 -0.75 4.63 4.79 2qczA1 ASP 232 HB2 -0.18 0.21 0.05 -0.04 2.71 2.74 2qczA1 ASP 232 HB3 -0.14 -0.09 0.09 -0.04 2.70 2.52 2qczA1 ARG 233 H 0.02 0.34 -0.44 -0.55 8.46 7.83 2qczA1 ARG 233 HA -0.02 0.16 0.89 -0.75 4.34 4.62 2qczA1 ARG 233 HB2 -0.08 0.16 0.20 -0.04 1.90 2.13 2qczA1 ARG 233 HB3 0.31 -0.11 0.19 -0.04 1.80 2.15 2qczA1 ARG 233 HG2 0.06 -0.06 0.08 -0.04 1.67 1.71 2qczA1 ARG 233 HG3 -0.13 0.05 -0.01 -0.04 1.67 1.53 2qczA1 ARG 233 HD2 -0.54 -0.07 -0.02 -0.04 3.22 2.56 2qczA1 ARG 233 HD3 -0.32 -0.06 -0.01 -0.04 3.22 2.79 2qczA1 GLY 234 H 0.13 0.36 -0.36 -0.55 8.43 8.01 2qczA1 GLY 234 HA2 0.21 0.12 0.40 -0.51 4.01 4.23 2qczA1 GLY 234 HA3 0.02 0.07 0.73 -0.51 4.01 4.32 2qczA1 TYR 235 H 0.44 0.43 -0.24 -0.55 8.29 8.37 2qczA1 TYR 235 HA 0.30 0.42 0.55 -0.75 4.56 5.08 2qczA1 TYR 235 HB2 0.36 0.02 0.03 -0.04 3.06 3.42 2qczA1 TYR 235 HB3 0.34 -0.26 0.10 -0.04 2.98 3.13 2qczA1 TYR 235 HD2 0.25 0.11 -0.26 -0.04 7.15 7.21 2qczA1 TYR 235 HE2 0.21 0.04 -0.08 -0.04 6.85 6.98 2qczA1 ALA 236 H 0.11 0.84 0.02 -0.55 8.40 8.82 2qczA1 ALA 236 HA -0.14 0.03 0.21 -0.75 4.34 3.69 2qczA1 ALA 236 HB3 -0.71 -0.00 0.03 -0.04 1.41 0.69 2qczA1 ARG 237 H 0.09 -0.01 -0.63 -0.55 8.46 7.35 2qczA1 ARG 237 HA -0.05 0.26 0.87 -0.75 4.34 4.66 2qczA1 ARG 237 HB2 -0.00 -0.08 -0.01 -0.04 1.90 1.76 2qczA1 ARG 237 HB3 0.09 -0.02 0.02 -0.04 1.80 1.86 2qczA1 ARG 237 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 2qczA1 ARG 237 HG3 -0.10 0.08 -0.01 -0.04 1.67 1.60 2qczA1 ARG 237 HD2 -0.11 -0.01 -0.11 -0.04 3.22 2.94 2qczA1 ARG 237 HD3 0.12 -0.03 -0.05 -0.04 3.22 3.21 2qczA1 PHE 238 H 0.30 0.70 -0.02 -0.55 8.34 8.76 2qczA1 PHE 238 HA 0.00 0.15 0.56 -0.75 4.62 4.57 2qczA1 PHE 238 HB2 0.12 -0.13 0.15 -0.04 3.15 3.25 2qczA1 PHE 238 HB3 0.12 0.10 0.07 -0.04 3.06 3.31 2qczA1 PHE 238 HD2 -0.31 -0.01 -0.15 -0.04 7.28 6.77 2qczA1 PHE 238 HE2 -0.34 -0.06 -0.17 -0.04 7.38 6.77 2qczA1 PHE 238 HZ -0.04 -0.03 -0.23 -0.04 7.32 6.98 2qczA1 ASN 239 H -0.91 0.25 0.22 -0.55 8.53 7.54 2qczA1 ASN 239 HA -0.49 0.04 0.57 -0.75 4.76 4.13 2qczA1 ASN 239 HB2 -0.14 0.22 -0.30 -0.04 2.88 2.61 2qczA1 ASN 239 HB3 -0.19 -0.01 -0.07 -0.04 2.79 2.48 2qczA1 ASN 239 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.89 2qczA1 ASN 239 HD22 -0.07 0.04 0.02 -0.04 7.74 7.69 2qczA1 ILE 240 H -0.27 0.21 0.04 -0.55 8.25 7.68 2qczA1 ILE 240 HA -0.20 0.04 0.53 -0.75 4.18 3.79 2qczA1 ILE 240 HB -0.04 0.04 0.11 -0.04 1.89 1.96 2qczA1 ILE 240 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.35 2qczA1 ILE 240 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.08 2qczA1 ILE 240 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2qczA1 ILE 240 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 2qczA1 ASP 241 H -0.12 0.50 0.37 -0.55 8.40 8.60 2qczA1 ASP 241 HA -0.06 0.06 0.43 -0.75 4.63 4.30 2qczA1 ASP 241 HB2 -0.05 0.03 0.12 -0.04 2.71 2.77 2qczA1 ASP 241 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 2qczA1 SER 242 H -0.03 0.36 0.18 -0.55 8.46 8.42 2qczA1 SER 242 HA -0.00 0.13 0.42 -0.75 4.49 4.28 2qczA1 SER 242 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2qczA1 SER 242 HB3 -0.01 0.20 -0.18 -0.04 3.93 3.90 2qczA1 THR 243 H 0.01 0.31 0.13 -0.55 8.28 8.18 2qczA1 THR 243 HA -0.00 0.16 1.08 -0.75 4.39 4.87 2qczA1 THR 243 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 2qczA1 THR 243 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 2qczA1 GLN 244 H -0.01 0.54 0.32 -0.55 8.47 8.78 2qczA1 GLN 244 HA -0.02 0.14 0.86 -0.75 4.36 4.59 2qczA1 GLN 244 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.07 2qczA1 GLN 244 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2qczA1 GLN 244 HG2 -0.00 0.22 0.29 -0.04 2.40 2.87 2qczA1 GLN 244 HG3 -0.00 -0.08 0.10 -0.04 2.39 2.36 2qczA1 GLN 244 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 2qczA1 GLN 244 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 2qczA1 VAL 245 H -0.06 0.24 0.14 -0.55 8.24 8.01 2qczA1 VAL 245 HA -0.11 0.26 1.00 -0.75 4.13 4.53 2qczA1 VAL 245 HB -0.21 0.02 0.14 -0.04 2.12 2.03 2qczA1 VAL 245 HG13 -0.50 -0.01 -0.20 -0.04 0.97 0.21 2qczA1 VAL 245 HG23 -0.16 0.01 -0.29 -0.04 0.95 0.47 2qczA1 SER 246 H -0.02 0.64 0.24 -0.55 8.46 8.77 2qczA1 SER 246 HA -0.02 0.13 0.86 -0.75 4.49 4.71 2qczA1 SER 246 HB2 0.08 -0.07 0.22 -0.04 3.95 4.14 2qczA1 SER 246 HB3 -0.00 0.08 0.04 -0.04 3.93 4.00 2qczA1 LEU 247 H -0.02 0.18 0.17 -0.55 8.37 8.16 2qczA1 LEU 247 HA -0.01 0.14 0.67 -0.75 4.35 4.40 2qczA1 LEU 247 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 2qczA1 LEU 247 HB3 0.02 0.14 -0.00 -0.04 1.64 1.76 2qczA1 LEU 247 HG -0.04 -0.02 -0.02 -0.04 1.64 1.52 2qczA1 LEU 247 HD13 0.05 0.02 -0.03 -0.04 0.93 0.94 2qczA1 LEU 247 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2qczA1 THR 248 H 0.05 0.41 0.31 -0.55 8.28 8.50 2qczA1 THR 248 HA 0.09 0.15 0.52 -0.75 4.39 4.40 2qczA1 THR 248 HB 0.05 -0.17 0.26 -0.04 4.32 4.42 2qczA1 THR 248 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.12 2qczA1 PRO 249 HA 0.02 0.15 0.49 -0.51 4.44 4.59 2qczA1 PRO 249 HB2 0.02 -0.03 0.12 -0.04 2.28 2.34 2qczA1 PRO 249 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2qczA1 PRO 249 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2qczA1 PRO 249 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2qczA1 PRO 249 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 2qczA1 PRO 249 HD3 0.02 0.21 0.21 -0.04 3.65 4.04 2qczA1 ASP 250 H 0.03 0.09 -0.13 -0.55 8.40 7.84 2qczA1 ASP 250 HA 0.02 0.18 0.53 -0.75 4.63 4.62 2qczA1 ASP 250 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 2qczA1 ASP 250 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2qczA1 LYS 251 H 0.03 0.38 -1.03 -0.55 8.42 7.24 2qczA1 LYS 251 HA 0.04 0.04 0.30 -0.75 4.32 3.94 2qczA1 LYS 251 HB2 0.04 0.10 -0.17 -0.04 1.87 1.79 2qczA1 LYS 251 HB3 0.05 -0.05 0.16 -0.04 1.79 1.92 2qczA1 LYS 251 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 2qczA1 LYS 251 HG3 0.03 0.19 -0.06 -0.04 1.46 1.58 2qczA1 LYS 251 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.60 2qczA1 LYS 251 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 2qczA1 LYS 251 HE2 0.02 0.06 0.02 -0.04 2.99 3.06 2qczA1 LYS 251 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 2qczA1 LYS 252 H 0.03 -0.07 -0.40 -0.55 8.42 7.43 2qczA1 LYS 252 HA 0.04 0.46 0.84 -0.75 4.32 4.89 2qczA1 LYS 252 HB2 0.02 -0.10 -0.00 -0.04 1.87 1.74 2qczA1 LYS 252 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2qczA1 LYS 252 HG2 0.03 0.06 -0.07 -0.04 1.46 1.43 2qczA1 LYS 252 HG3 0.03 0.32 -0.19 -0.04 1.46 1.57 2qczA1 LYS 252 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2qczA1 LYS 252 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.57 2qczA1 LYS 252 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 2qczA1 LYS 252 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2qczA1 GLY 253 H 0.02 0.03 -0.04 -0.55 8.43 7.89 2qczA1 GLY 253 HA2 -0.06 0.25 0.94 -0.51 4.01 4.63 2qczA1 GLY 253 HA3 -0.05 0.01 0.28 -0.51 4.01 3.75 2qczA1 ILE 254 H -0.20 0.44 0.16 -0.55 8.25 8.10 2qczA1 ILE 254 HA -0.06 0.36 0.92 -0.75 4.18 4.64 2qczA1 ILE 254 HB -0.30 0.03 -0.22 -0.04 1.89 1.36 2qczA1 ILE 254 HG12 -0.18 -0.01 -0.37 -0.04 1.49 0.89 2qczA1 ILE 254 HG13 -0.22 -0.11 -0.10 -0.04 1.21 0.75 2qczA1 ILE 254 HG23 -0.38 -0.00 -0.34 -0.04 0.93 0.16 2qczA1 ILE 254 HD13 -0.53 0.01 -0.17 -0.04 0.88 0.15 2qczA1 TYR 255 H 0.15 0.72 0.29 -0.55 8.29 8.89 2qczA1 TYR 255 HA -0.05 0.05 0.89 -0.75 4.56 4.71 2qczA1 TYR 255 HB2 -0.05 0.01 0.18 -0.04 3.06 3.16 2qczA1 TYR 255 HB3 -0.03 0.00 0.01 -0.04 2.98 2.92 2qczA1 TYR 255 HD2 -0.03 0.11 -0.09 -0.04 7.15 7.10 2qczA1 TYR 255 HE2 -0.02 0.00 -0.13 -0.04 6.85 6.67 2qczA1 VAL 256 H -0.02 0.64 0.32 -0.55 8.24 8.64 2qczA1 VAL 256 HA -0.03 0.37 1.31 -0.75 4.13 5.03 2qczA1 VAL 256 HB -0.02 0.00 0.22 -0.04 2.12 2.28 2qczA1 VAL 256 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 2qczA1 VAL 256 HG23 -0.13 -0.00 -0.19 -0.04 0.95 0.59 2qczA1 THR 257 H -0.00 0.57 0.29 -0.55 8.28 8.59 2qczA1 THR 257 HA 0.03 0.28 1.11 -0.75 4.39 5.05 2qczA1 THR 257 HB 0.02 -0.02 0.02 -0.04 4.32 4.30 2qczA1 THR 257 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2qczA1 VAL 258 H 0.04 0.70 0.37 -0.55 8.24 8.80 2qczA1 VAL 258 HA 0.01 0.17 1.15 -0.75 4.13 4.71 2qczA1 VAL 258 HB 0.03 0.01 -0.00 -0.04 2.12 2.13 2qczA1 VAL 258 HG13 0.10 -0.02 0.00 -0.04 0.97 1.01 2qczA1 VAL 258 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 2qczA1 ASN 259 H -0.00 0.61 0.35 -0.55 8.53 8.94 2qczA1 ASN 259 HA -0.01 0.21 0.96 -0.75 4.76 5.17 2qczA1 ASN 259 HB2 -0.02 -0.04 0.27 -0.04 2.88 3.05 2qczA1 ASN 259 HB3 -0.02 0.08 0.09 -0.04 2.79 2.90 2qczA1 ASN 259 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 2qczA1 ASN 259 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.63 2qczA1 ILE 260 H -0.03 0.37 0.34 -0.55 8.25 8.38 2qczA1 ILE 260 HA -0.18 0.22 1.09 -0.75 4.18 4.56 2qczA1 ILE 260 HB -0.29 -0.06 -0.04 -0.04 1.89 1.46 2qczA1 ILE 260 HG12 -0.02 -0.04 -0.25 -0.04 1.49 1.14 2qczA1 ILE 260 HG13 -0.07 0.08 -0.54 -0.04 1.21 0.65 2qczA1 ILE 260 HG23 0.07 0.02 -0.19 -0.04 0.93 0.79 2qczA1 ILE 260 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.65 2qczA1 THR 261 H -0.39 0.19 0.09 -0.55 8.28 7.63 2qczA1 THR 261 HA -0.03 0.13 0.69 -0.75 4.39 4.42 2qczA1 THR 261 HB -0.14 0.02 0.17 -0.04 4.32 4.32 2qczA1 THR 261 HG23 0.00 0.00 -0.18 -0.04 1.22 1.01 2qczA1 GLU 262 H 0.03 0.21 0.11 -0.55 8.60 8.40 2qczA1 GLU 262 HA 0.14 -0.02 0.58 -0.75 4.29 4.24 2qczA1 GLU 262 HB2 0.16 0.10 0.12 -0.04 2.09 2.43 2qczA1 GLU 262 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 2qczA1 GLU 262 HG2 -0.19 -0.00 0.02 -0.04 2.34 2.13 2qczA1 GLU 262 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 2qczA1 GLY 263 H 0.38 0.02 -0.03 -0.55 8.43 8.25 2qczA1 GLY 263 HA2 0.19 0.18 0.49 -0.51 4.01 4.36 2qczA1 GLY 263 HA3 0.29 -0.09 0.26 -0.51 4.01 3.96 2qczA1 ASP 264 H 0.49 0.13 0.09 -0.55 8.40 8.55 2qczA1 ASP 264 HA 0.14 0.18 0.77 -0.75 4.63 4.97 2qczA1 ASP 264 HB2 -0.26 -0.00 -0.02 -0.04 2.71 2.38 2qczA1 ASP 264 HB3 -0.20 0.08 0.10 -0.04 2.70 2.64 2qczA1 GLN 265 H -0.15 0.12 0.12 -0.55 8.47 8.02 2qczA1 GLN 265 HA -0.28 0.11 0.54 -0.75 4.36 3.98 2qczA1 GLN 265 HB2 -0.16 -0.03 0.12 -0.04 2.15 2.04 2qczA1 GLN 265 HB3 -0.19 0.10 0.08 -0.04 2.02 1.98 2qczA1 GLN 265 HG2 -1.15 0.03 -0.08 -0.04 2.40 1.16 2qczA1 GLN 265 HG3 -0.26 -0.08 0.01 -0.04 2.39 2.01 2qczA1 GLN 265 HE21 0.00 -0.00 0.03 -0.04 6.97 6.95 2qczA1 GLN 265 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.62 2qczA1 TYR 266 H 0.18 0.33 0.32 -0.55 8.29 8.57 2qczA1 TYR 266 HA -0.02 0.28 1.13 -0.75 4.56 5.20 2qczA1 TYR 266 HB2 0.00 -0.06 0.14 -0.04 3.06 3.10 2qczA1 TYR 266 HB3 -0.00 0.04 0.01 -0.04 2.98 2.98 2qczA1 TYR 266 HD2 -0.02 0.23 -0.11 -0.04 7.15 7.21 2qczA1 TYR 266 HE2 0.02 -0.19 -0.14 -0.04 6.85 6.49 2qczA1 LYS 267 H 0.09 0.30 0.28 -0.55 8.42 8.54 2qczA1 LYS 267 HA 0.06 0.17 0.73 -0.75 4.32 4.53 2qczA1 LYS 267 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 2qczA1 LYS 267 HB3 0.03 0.12 -0.08 -0.04 1.79 1.82 2qczA1 LYS 267 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 2qczA1 LYS 267 HG3 0.00 -0.08 -0.18 -0.04 1.46 1.16 2qczA1 LYS 267 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2qczA1 LYS 267 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 2qczA1 LYS 267 HE2 -0.06 -0.04 0.11 -0.04 2.99 2.96 2qczA1 LYS 267 HE3 -0.07 -0.02 0.04 -0.04 2.99 2.90 2qczA1 LEU 268 H 0.07 0.85 0.32 -0.55 8.37 9.07 2qczA1 LEU 268 HA 0.10 0.04 0.70 -0.75 4.35 4.44 2qczA1 LEU 268 HB2 0.11 -0.14 -0.15 -0.04 1.64 1.42 2qczA1 LEU 268 HB3 0.05 0.17 0.05 -0.04 1.64 1.86 2qczA1 LEU 268 HG 0.05 -0.01 -0.13 -0.04 1.64 1.50 2qczA1 LEU 268 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 2qczA1 LEU 268 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2qczA1 SER 269 H 0.06 0.40 0.34 -0.55 8.46 8.72 2qczA1 SER 269 HA 0.03 0.21 0.54 -0.75 4.49 4.51 2qczA1 SER 269 HB2 0.03 -0.04 0.13 -0.04 3.95 4.02 2qczA1 SER 269 HB3 0.04 -0.00 0.03 -0.04 3.93 3.95 2qczA1 GLY 270 H 0.04 0.10 -0.31 -0.55 8.43 7.72 2qczA1 GLY 270 HA2 0.02 0.09 0.26 -0.51 4.01 3.87 2qczA1 GLY 270 HA3 0.02 0.15 0.76 -0.51 4.01 4.43 2qczA1 VAL 271 H 0.02 0.20 0.01 -0.55 8.24 7.92 2qczA1 VAL 271 HA 0.03 0.29 0.99 -0.75 4.13 4.67 2qczA1 VAL 271 HB 0.02 -0.05 0.02 -0.04 2.12 2.06 2qczA1 VAL 271 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 2qczA1 VAL 271 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 2qczA1 GLU 272 H 0.02 0.40 0.07 -0.55 8.60 8.54 2qczA1 GLU 272 HA 0.01 0.08 0.76 -0.75 4.29 4.38 2qczA1 GLU 272 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2qczA1 GLU 272 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 2qczA1 GLU 272 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 2qczA1 GLU 272 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 2qczA1 VAL 273 H 0.01 0.17 0.23 -0.55 8.24 8.09 2qczA1 VAL 273 HA 0.01 0.31 0.81 -0.75 4.13 4.51 2qczA1 VAL 273 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 2qczA1 VAL 273 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 2qczA1 VAL 273 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 2qczA1 SER 274 H 0.00 0.65 0.47 -0.55 8.46 9.04 2qczA1 SER 274 HA -0.00 0.11 0.78 -0.75 4.49 4.62 2qczA1 SER 274 HB2 -0.00 -0.10 0.13 -0.04 3.95 3.94 2qczA1 SER 274 HB3 0.00 0.06 -0.21 -0.04 3.93 3.74 2qczA1 GLY 275 H -0.01 0.11 0.19 -0.55 8.43 8.18 2qczA1 GLY 275 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 2qczA1 GLY 275 HA3 -0.01 0.25 1.00 -0.51 4.01 4.74 2qczA1 ASN 276 H -0.02 0.16 0.23 -0.55 8.53 8.36 2qczA1 ASN 276 HA -0.02 0.02 0.54 -0.75 4.76 4.54 2qczA1 ASN 276 HB2 -0.02 -0.02 0.32 -0.04 2.88 3.12 2qczA1 ASN 276 HB3 -0.04 0.09 0.29 -0.04 2.79 3.09 2qczA1 ASN 276 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2qczA1 ASN 276 HD22 -0.00 0.03 0.07 -0.04 7.74 7.80 2qczA1 LEU 277 H -0.03 0.33 0.36 -0.55 8.37 8.47 2qczA1 LEU 277 HA -0.08 0.09 0.45 -0.75 4.35 4.06 2qczA1 LEU 277 HB2 -0.03 -0.10 0.07 -0.04 1.64 1.54 2qczA1 LEU 277 HB3 -0.02 -0.17 0.07 -0.04 1.64 1.48 2qczA1 LEU 277 HG -0.02 0.32 -0.07 -0.04 1.64 1.83 2qczA1 LEU 277 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2qczA1 LEU 277 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.57 2qczA1 ALA 278 H 0.01 0.06 -0.03 -0.55 8.40 7.89 2qczA1 ALA 278 HA -0.02 0.24 0.75 -0.75 4.34 4.56 2qczA1 ALA 278 HB3 -0.05 0.05 -0.00 -0.04 1.41 1.36 2qczA1 GLY 279 H -0.04 0.06 -0.09 -0.55 8.43 7.81 2qczA1 GLY 279 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.71 2qczA1 GLY 279 HA3 -0.19 0.20 0.54 -0.51 4.01 4.05 2qczA1 HIS 280 H -0.03 -0.01 0.08 -0.55 8.41 7.90 2qczA1 HIS 280 HA -0.09 0.21 0.52 -0.75 4.63 4.52 2qczA1 HIS 280 HB2 -0.14 -0.05 -0.09 -0.04 3.26 2.93 2qczA1 HIS 280 HB3 -0.14 -0.04 0.14 -0.04 3.20 3.12 2qczA1 HIS 280 HD2 -0.47 -0.08 0.03 -0.04 6.97 6.41 2qczA1 HIS 280 HE1 -0.09 0.06 -0.01 -0.04 7.75 7.66 2qczA1 SER 281 H -0.02 0.12 0.12 -0.55 8.46 8.14 2qczA1 SER 281 HA 0.01 0.11 0.43 -0.75 4.49 4.28 2qczA1 SER 281 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2qczA1 SER 281 HB3 -0.00 0.12 0.06 -0.04 3.93 4.07 2qczA1 ALA 282 H -0.01 0.07 -0.15 -0.55 8.40 7.77 2qczA1 ALA 282 HA 0.01 0.09 0.29 -0.75 4.34 3.98 2qczA1 ALA 282 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2qczA1 GLU 283 H 0.05 0.06 -0.49 -0.55 8.60 7.67 2qczA1 GLU 283 HA 0.05 0.14 0.58 -0.75 4.29 4.30 2qczA1 GLU 283 HB2 0.09 0.05 0.10 -0.04 2.09 2.29 2qczA1 GLU 283 HB3 0.09 0.05 -0.05 -0.04 1.99 2.04 2qczA1 GLU 283 HG2 0.09 0.02 -0.05 -0.04 2.34 2.36 2qczA1 GLU 283 HG3 0.10 -0.10 -0.02 -0.04 2.34 2.28 2qczA1 ILE 284 H 0.04 0.55 0.13 -0.55 8.25 8.41 2qczA1 ILE 284 HA 0.02 0.08 0.37 -0.75 4.18 3.90 2qczA1 ILE 284 HB 0.01 0.02 -0.00 -0.04 1.89 1.87 2qczA1 ILE 284 HG12 0.02 0.07 0.26 -0.04 1.49 1.79 2qczA1 ILE 284 HG13 0.01 0.06 -0.10 -0.04 1.21 1.14 2qczA1 ILE 284 HG23 0.01 0.05 0.01 -0.04 0.93 0.96 2qczA1 ILE 284 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2qczA1 GLU 285 H 0.02 0.62 -0.17 -0.55 8.60 8.52 2qczA1 GLU 285 HA 0.01 0.02 0.44 -0.75 4.29 4.00 2qczA1 GLU 285 HB2 0.01 0.16 0.02 -0.04 2.09 2.24 2qczA1 GLU 285 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2qczA1 GLU 285 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 2qczA1 GLU 285 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 2qczA1 GLN 286 H 0.02 0.34 -0.51 -0.55 8.47 7.77 2qczA1 GLN 286 HA 0.01 0.01 0.46 -0.75 4.36 4.09 2qczA1 GLN 286 HB2 0.03 0.14 0.26 -0.04 2.15 2.54 2qczA1 GLN 286 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 2qczA1 GLN 286 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 2qczA1 GLN 286 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 2qczA1 GLN 286 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 2qczA1 GLN 286 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 2qczA1 LEU 287 H 0.02 0.40 -0.46 -0.55 8.37 7.78 2qczA1 LEU 287 HA 0.01 0.10 0.64 -0.75 4.35 4.34 2qczA1 LEU 287 HB2 0.01 0.15 0.09 -0.04 1.64 1.85 2qczA1 LEU 287 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 2qczA1 LEU 287 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 2qczA1 LEU 287 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.68 2qczA1 LEU 287 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 2qczA1 THR 288 H 0.01 0.13 -0.22 -0.55 8.28 7.65 2qczA1 THR 288 HA 0.01 0.03 0.40 -0.75 4.39 4.07 2qczA1 THR 288 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2qczA1 THR 288 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 2qczA1 LYS 289 H 0.01 0.25 -0.01 -0.55 8.42 8.11 2qczA1 LYS 289 HA 0.01 0.11 0.32 -0.75 4.32 4.00 2qczA1 LYS 289 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2qczA1 LYS 289 HB3 0.01 0.09 0.17 -0.04 1.79 2.01 2qczA1 LYS 289 HG2 0.01 0.02 0.10 -0.04 1.46 1.54 2qczA1 LYS 289 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2qczA1 LYS 289 HD2 0.01 0.10 0.00 -0.04 1.69 1.76 2qczA1 LYS 289 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 2qczA1 LYS 289 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 2qczA1 LYS 289 HE3 0.01 -0.38 0.05 -0.04 2.99 2.63 2qczA1 GLU 291 HA 0.00 -0.06 0.21 -0.75 4.29 3.70 2qczA1 GLU 291 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 2qczA1 GLU 291 HB3 0.00 -0.17 0.01 -0.04 1.99 1.79 2qczA1 GLU 291 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2qczA1 GLU 291 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 2qczA1 PRO 292 HA 0.01 0.14 0.53 -0.51 4.44 4.60 2qczA1 PRO 292 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2qczA1 PRO 292 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2qczA1 PRO 292 HG2 0.00 -0.30 0.17 -0.04 2.03 1.86 2qczA1 PRO 292 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2qczA1 PRO 292 HD2 0.00 0.10 0.18 -0.04 3.68 3.93 2qczA1 PRO 292 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2qczA1 GLY 293 H 0.01 0.09 0.03 -0.55 8.43 8.01 2qczA1 GLY 293 HA2 0.01 0.27 0.81 -0.51 4.01 4.58 2qczA1 GLY 293 HA3 0.00 -0.05 0.32 -0.51 4.01 3.78 2qczA1 GLU 294 H 0.01 0.18 -0.49 -0.55 8.60 7.76 2qczA1 GLU 294 HA 0.01 -0.00 0.45 -0.75 4.29 3.99 2qczA1 GLU 294 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 2qczA1 GLU 294 HB3 0.01 0.14 -0.00 -0.04 1.99 2.10 2qczA1 GLU 294 HG2 -0.00 0.17 -0.06 -0.04 2.34 2.41 2qczA1 GLU 294 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 2qczA1 LEU 295 H 0.01 0.09 0.20 -0.55 8.37 8.12 2qczA1 LEU 295 HA 0.07 0.06 1.02 -0.75 4.35 4.75 2qczA1 LEU 295 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 2qczA1 LEU 295 HB3 0.05 0.06 0.10 -0.04 1.64 1.81 2qczA1 LEU 295 HG 0.01 0.05 -0.09 -0.04 1.64 1.58 2qczA1 LEU 295 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2qczA1 LEU 295 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2qczA1 TYR 296 H 0.21 0.36 0.18 -0.55 8.29 8.49 2qczA1 TYR 296 HA 0.01 -0.04 0.39 -0.75 4.56 4.17 2qczA1 TYR 296 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 2qczA1 TYR 296 HB3 0.04 0.01 0.14 -0.04 2.98 3.13 2qczA1 TYR 296 HD2 0.02 0.02 -0.15 -0.04 7.15 6.99 2qczA1 TYR 296 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 2qczA1 ASN 297 H -0.59 -0.09 0.21 -0.55 8.53 7.51 2qczA1 ASN 297 HA -0.17 0.41 1.15 -0.75 4.76 5.40 2qczA1 ASN 297 HB2 -0.13 0.23 0.06 -0.04 2.88 2.99 2qczA1 ASN 297 HB3 -0.21 -0.26 0.18 -0.04 2.79 2.46 2qczA1 ASN 297 HD21 -0.08 -0.01 0.08 -0.04 7.03 6.98 2qczA1 ASN 297 HD22 -0.08 0.10 0.08 -0.04 7.74 7.80 2qczA1 GLY 298 H -0.65 0.01 0.12 -0.55 8.43 7.37 2qczA1 GLY 298 HA2 -0.28 0.08 0.35 -0.51 4.01 3.65 2qczA1 GLY 298 HA3 -0.17 0.34 0.67 -0.51 4.01 4.34 2qczA1 THR 299 H -0.11 0.43 -0.25 -0.55 8.28 7.80 2qczA1 THR 299 HA -0.04 0.15 0.55 -0.75 4.39 4.29 2qczA1 THR 299 HB -0.04 0.04 0.03 -0.04 4.32 4.31 2qczA1 THR 299 HG23 -0.04 0.04 0.01 -0.04 1.22 1.20 2qczA1 LYS 300 H -0.12 0.13 -0.15 -0.55 8.42 7.73 2qczA1 LYS 300 HA -0.06 0.14 0.38 -0.75 4.32 4.03 2qczA1 LYS 300 HB2 -0.09 0.08 0.11 -0.04 1.87 1.93 2qczA1 LYS 300 HB3 -0.14 -0.16 0.08 -0.04 1.79 1.53 2qczA1 LYS 300 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.28 2qczA1 LYS 300 HG3 -0.05 0.02 0.04 -0.04 1.46 1.44 2qczA1 LYS 300 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.57 2qczA1 LYS 300 HD3 -0.04 0.10 -0.00 -0.04 1.68 1.70 2qczA1 LYS 300 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2qczA1 LYS 300 HE3 -0.07 -0.04 0.04 -0.04 2.99 2.89 2qczA1 VAL 301 H -0.16 -0.14 -0.39 -0.55 8.24 6.99 2qczA1 VAL 301 HA -0.04 0.13 0.37 -0.75 4.13 3.83 2qczA1 VAL 301 HB -0.08 0.30 0.11 -0.04 2.12 2.42 2qczA1 VAL 301 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 2qczA1 VAL 301 HG23 -0.29 -0.12 0.10 -0.04 0.95 0.59 2qczA1 THR 302 H -0.05 0.39 -0.34 -0.55 8.28 7.74 2qczA1 THR 302 HA -0.00 0.00 0.40 -0.75 4.39 4.04 2qczA1 THR 302 HB -0.02 0.11 0.22 -0.04 4.32 4.59 2qczA1 THR 302 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 2qczA1 LYS 303 H -0.03 0.57 -0.23 -0.55 8.42 8.17 2qczA1 LYS 303 HA -0.01 -0.02 0.41 -0.75 4.32 3.94 2qczA1 LYS 303 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 2qczA1 LYS 303 HB3 -0.03 0.20 0.24 -0.04 1.79 2.16 2qczA1 LYS 303 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2qczA1 LYS 303 HG3 -0.02 0.03 -0.22 -0.04 1.46 1.22 2qczA1 LYS 303 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.63 2qczA1 LYS 303 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 2qczA1 LYS 303 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2qczA1 LYS 303 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2qczA1 MET 304 H -0.02 0.50 -0.20 -0.55 8.47 8.20 2qczA1 MET 304 HA -0.01 0.05 0.35 -0.75 4.52 4.17 2qczA1 MET 304 HB2 -0.01 0.04 0.22 -0.04 2.15 2.35 2qczA1 MET 304 HB3 0.00 -0.06 -0.06 -0.04 2.03 1.87 2qczA1 MET 304 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.53 2qczA1 MET 304 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2qczA1 MET 304 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 2qczA1 GLU 305 H -0.00 0.55 -0.10 -0.55 8.60 8.50 2qczA1 GLU 305 HA 0.01 -0.03 0.29 -0.75 4.29 3.81 2qczA1 GLU 305 HB2 0.01 0.12 0.16 -0.04 2.09 2.33 2qczA1 GLU 305 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2qczA1 GLU 305 HG2 0.01 -0.06 -0.16 -0.04 2.34 2.10 2qczA1 GLU 305 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2qczA1 ASP 306 H -0.00 0.63 -0.16 -0.55 8.40 8.32 2qczA1 ASP 306 HA 0.00 -0.03 0.41 -0.75 4.63 4.26 2qczA1 ASP 306 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 2qczA1 ASP 306 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.60 2qczA1 ASP 307 H -0.00 0.77 -0.09 -0.55 8.40 8.53 2qczA1 ASP 307 HA -0.00 -0.05 0.38 -0.75 4.63 4.21 2qczA1 ASP 307 HB2 0.00 0.21 0.18 -0.04 2.71 3.07 2qczA1 ASP 307 HB3 0.00 -0.09 -0.00 -0.04 2.70 2.58 2qczA1 ILE 308 H 0.00 0.56 -0.28 -0.55 8.25 7.98 2qczA1 ILE 308 HA 0.01 -0.03 0.37 -0.75 4.18 3.78 2qczA1 ILE 308 HB 0.00 0.19 0.08 -0.04 1.89 2.12 2qczA1 ILE 308 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.34 2qczA1 ILE 308 HG13 0.00 0.34 0.02 -0.04 1.21 1.53 2qczA1 ILE 308 HG23 -0.01 -0.05 -0.14 -0.04 0.93 0.69 2qczA1 ILE 308 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 2qczA1 LYS 309 H 0.00 0.48 -0.07 -0.55 8.42 8.28 2qczA1 LYS 309 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 2qczA1 LYS 309 HB2 0.00 0.06 0.18 -0.04 1.87 2.08 2qczA1 LYS 309 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 2qczA1 LYS 309 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 2qczA1 LYS 309 HG3 0.01 0.12 0.03 -0.04 1.46 1.58 2qczA1 LYS 309 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2qczA1 LYS 309 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2qczA1 LYS 309 HE2 0.02 0.02 0.07 -0.04 2.99 3.06 2qczA1 LYS 309 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2qczA1 LYS 310 H 0.00 0.69 -0.03 -0.55 8.42 8.53 2qczA1 LYS 310 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 2qczA1 LYS 310 HB2 -0.00 0.15 0.10 -0.04 1.87 2.07 2qczA1 LYS 310 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 2qczA1 LYS 310 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 2qczA1 LYS 310 HG3 -0.01 0.24 0.10 -0.04 1.46 1.75 2qczA1 LYS 310 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2qczA1 LYS 310 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2qczA1 LYS 310 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2qczA1 LYS 310 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2qczA1 LEU 311 H 0.02 0.36 -0.54 -0.55 8.37 7.67 2qczA1 LEU 311 HA 0.05 0.02 0.48 -0.75 4.35 4.14 2qczA1 LEU 311 HB2 0.04 0.15 0.09 -0.04 1.64 1.87 2qczA1 LEU 311 HB3 0.03 0.11 0.16 -0.04 1.64 1.90 2qczA1 LEU 311 HG 0.07 -0.04 -0.10 -0.04 1.64 1.53 2qczA1 LEU 311 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.68 2qczA1 LEU 311 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 2qczA1 LEU 312 H 0.04 0.60 0.03 -0.55 8.37 8.50 2qczA1 LEU 312 HA 0.16 -0.02 0.37 -0.75 4.35 4.10 2qczA1 LEU 312 HB2 0.03 0.15 0.14 -0.04 1.64 1.92 2qczA1 LEU 312 HB3 0.09 -0.11 0.04 -0.04 1.64 1.62 2qczA1 LEU 312 HG -0.03 0.17 0.05 -0.04 1.64 1.79 2qczA1 LEU 312 HD13 -0.09 -0.04 -0.12 -0.04 0.93 0.63 2qczA1 LEU 312 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.55 2qczA1 GLY 313 H 0.04 0.50 -0.36 -0.55 8.43 8.07 2qczA1 GLY 313 HA2 -0.00 0.31 0.49 -0.51 4.01 4.30 2qczA1 GLY 313 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 2qczA1 ARG 314 H -0.03 0.46 -0.13 -0.55 8.46 8.21 2qczA1 ARG 314 HA -0.12 -0.01 0.37 -0.75 4.34 3.83 2qczA1 ARG 314 HB2 -0.26 0.11 0.08 -0.04 1.90 1.79 2qczA1 ARG 314 HB3 -0.21 -0.09 0.18 -0.04 1.80 1.64 2qczA1 ARG 314 HG2 -0.08 -0.09 0.08 -0.04 1.67 1.53 2qczA1 ARG 314 HG3 -0.06 0.43 0.23 -0.04 1.67 2.23 2qczA1 ARG 314 HD2 -0.09 -0.08 0.04 -0.04 3.22 3.06 2qczA1 ARG 314 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 2qczA1 TYR 315 H 0.07 0.26 -1.27 -0.55 8.29 6.80 2qczA1 TYR 315 HA -0.06 0.18 0.95 -0.75 4.56 4.87 2qczA1 TYR 315 HB2 0.00 0.08 0.07 -0.04 3.06 3.17 2qczA1 TYR 315 HB3 0.03 -0.06 0.16 -0.04 2.98 3.06 2qczA1 TYR 315 HD2 -0.03 0.17 -0.06 -0.04 7.15 7.20 2qczA1 TYR 315 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.79 2qczA1 GLY 316 H -0.09 0.49 -0.05 -0.55 8.43 8.23 2qczA1 GLY 316 HA2 -0.19 -0.02 0.32 -0.51 4.01 3.61 2qczA1 GLY 316 HA3 -0.35 0.11 0.60 -0.51 4.01 3.86 2qczA1 TYR 317 H -0.01 0.47 -0.15 -0.55 8.29 8.04 2qczA1 TYR 317 HA 0.03 0.17 0.76 -0.75 4.56 4.77 2qczA1 TYR 317 HB2 0.00 0.14 0.02 -0.04 3.06 3.18 2qczA1 TYR 317 HB3 0.02 -0.21 -0.11 -0.04 2.98 2.64 2qczA1 TYR 317 HD2 0.04 0.02 -0.33 -0.04 7.15 6.84 2qczA1 TYR 317 HE2 0.08 0.00 -0.13 -0.04 6.85 6.76 2qczA1 ALA 318 H -0.00 0.22 0.15 -0.55 8.40 8.22 2qczA1 ALA 318 HA -0.22 0.21 0.78 -0.75 4.34 4.36 2qczA1 ALA 318 HB3 -0.50 -0.00 0.06 -0.04 1.41 0.93 2qczA1 TYR 319 H 0.07 0.01 -0.04 -0.55 8.29 7.78 2qczA1 TYR 319 HA 0.04 0.31 0.93 -0.75 4.56 5.09 2qczA1 TYR 319 HB2 0.08 -0.10 0.18 -0.04 3.06 3.18 2qczA1 TYR 319 HB3 0.04 0.04 0.13 -0.04 2.98 3.15 2qczA1 TYR 319 HD2 0.04 0.01 -0.00 -0.04 7.15 7.15 2qczA1 TYR 319 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.70 2qczA1 PRO 320 HA 0.04 0.20 0.68 -0.51 4.44 4.85 2qczA1 PRO 320 HB2 -0.00 0.02 -0.16 -0.04 2.28 2.10 2qczA1 PRO 320 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.94 2qczA1 PRO 320 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 2qczA1 PRO 320 HG3 0.02 0.14 -0.01 -0.04 2.03 2.13 2qczA1 PRO 320 HD2 -0.01 0.24 -0.17 -0.04 3.68 3.70 2qczA1 PRO 320 HD3 0.00 0.11 -0.63 -0.04 3.65 3.08 2qczA1 ARG 321 H 0.03 0.67 0.30 -0.55 8.46 8.90 2qczA1 ARG 321 HA 0.03 0.16 0.90 -0.75 4.34 4.68 2qczA1 ARG 321 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.84 2qczA1 ARG 321 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 2qczA1 ARG 321 HG2 0.03 0.19 0.22 -0.04 1.67 2.06 2qczA1 ARG 321 HG3 0.01 -0.11 0.15 -0.04 1.67 1.68 2qczA1 ARG 321 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2qczA1 ARG 321 HD3 0.03 0.01 0.00 -0.04 3.22 3.23 2qczA1 VAL 322 H 0.02 0.26 0.12 -0.55 8.24 8.08 2qczA1 VAL 322 HA 0.01 0.29 1.11 -0.75 4.13 4.78 2qczA1 VAL 322 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2qczA1 VAL 322 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2qczA1 VAL 322 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66 2qczA1 GLN 323 H 0.01 0.70 0.27 -0.55 8.47 8.90 2qczA1 GLN 323 HA 0.02 0.14 0.96 -0.75 4.36 4.72 2qczA1 GLN 323 HB2 0.02 0.06 0.01 -0.04 2.15 2.19 2qczA1 GLN 323 HB3 0.02 -0.00 -0.14 -0.04 2.02 1.85 2qczA1 GLN 323 HG2 0.01 0.11 0.14 -0.04 2.40 2.63 2qczA1 GLN 323 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 2qczA1 GLN 323 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2qczA1 GLN 323 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 2qczA1 SER 324 H 0.03 0.17 0.17 -0.55 8.46 8.28 2qczA1 SER 324 HA 0.02 0.27 1.18 -0.75 4.49 5.20 2qczA1 SER 324 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 2qczA1 SER 324 HB3 0.03 -0.03 -0.08 -0.04 3.93 3.81 2qczA1 MET 325 H 0.02 0.76 0.35 -0.55 8.47 9.06 2qczA1 MET 325 HA 0.02 0.16 0.80 -0.75 4.52 4.74 2qczA1 MET 325 HB2 0.01 -0.01 -0.20 -0.04 2.15 1.91 2qczA1 MET 325 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 2qczA1 MET 325 HG2 -0.00 0.11 -0.09 -0.04 2.63 2.60 2qczA1 MET 325 HG3 0.00 0.01 0.08 -0.04 2.56 2.62 2qczA1 MET 325 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 2qczA1 PRO 326 HA -0.02 0.09 0.70 -0.51 4.44 4.69 2qczA1 PRO 326 HB2 -0.13 0.03 0.04 -0.04 2.28 2.18 2qczA1 PRO 326 HB3 -0.19 -0.00 -0.03 -0.04 2.02 1.76 2qczA1 PRO 326 HG2 -0.09 0.09 0.03 -0.04 2.03 2.02 2qczA1 PRO 326 HG3 0.00 -0.02 -0.09 -0.04 2.03 1.89 2qczA1 PRO 326 HD2 -0.03 0.13 0.22 -0.04 3.68 3.97 2qczA1 PRO 326 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 2qczA1 GLU 327 H -0.02 0.41 0.16 -0.55 8.60 8.60 2qczA1 GLU 327 HA -0.02 0.13 0.77 -0.75 4.29 4.42 2qczA1 GLU 327 HB2 0.00 -0.02 0.35 -0.04 2.09 2.37 2qczA1 GLU 327 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 2qczA1 GLU 327 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.20 2qczA1 GLU 327 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2qczA1 ILE 328 H -0.05 0.21 -0.03 -0.55 8.25 7.83 2qczA1 ILE 328 HA -0.06 0.13 0.73 -0.75 4.18 4.23 2qczA1 ILE 328 HB -0.07 -0.02 0.07 -0.04 1.89 1.83 2qczA1 ILE 328 HG12 -0.31 -0.02 -0.12 -0.04 1.49 1.00 2qczA1 ILE 328 HG13 -0.14 -0.04 -0.17 -0.04 1.21 0.82 2qczA1 ILE 328 HG23 -0.17 -0.00 -0.22 -0.04 0.93 0.50 2qczA1 ILE 328 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 2qczA1 ASN 329 H 0.09 1.02 0.47 -0.55 8.53 9.56 2qczA1 ASN 329 HA 0.05 0.06 0.93 -0.75 4.76 5.05 2qczA1 ASN 329 HB2 0.04 -0.04 -0.08 -0.04 2.88 2.76 2qczA1 ASN 329 HB3 0.06 0.11 0.16 -0.04 2.79 3.08 2qczA1 ASN 329 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.92 2qczA1 ASN 329 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 2qczA1 ASP 330 H 0.07 0.12 0.05 -0.55 8.40 8.09 2qczA1 ASP 330 HA 0.06 0.15 0.51 -0.75 4.63 4.59 2qczA1 ASP 330 HB2 0.04 -0.03 0.20 -0.04 2.71 2.87 2qczA1 ASP 330 HB3 0.02 -0.01 0.05 -0.04 2.70 2.73 2qczA1 ALA 331 H -0.02 0.71 -0.03 -0.55 8.40 8.51 2qczA1 ALA 331 HA -0.03 0.01 0.20 -0.75 4.34 3.76 2qczA1 ALA 331 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 2qczA1 THR 334 HA 0.15 -0.18 0.51 -0.75 4.39 4.12 2qczA1 THR 334 HB 0.06 -0.00 0.06 -0.04 4.32 4.40 2qczA1 THR 334 HG23 0.03 0.02 -0.35 -0.04 1.22 0.88 2qczA1 VAL 335 H 0.10 0.57 0.44 -0.55 8.24 8.79 2qczA1 VAL 335 HA 0.01 0.29 1.10 -0.75 4.13 4.77 2qczA1 VAL 335 HB 0.03 -0.07 -0.01 -0.04 2.12 2.03 2qczA1 VAL 335 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 2qczA1 VAL 335 HG23 -0.20 -0.00 -0.19 -0.04 0.95 0.52 2qczA1 LYS 336 H 0.01 0.61 0.24 -0.55 8.42 8.73 2qczA1 LYS 336 HA 0.03 0.21 0.90 -0.75 4.32 4.71 2qczA1 LYS 336 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 2qczA1 LYS 336 HB3 0.01 -0.00 0.19 -0.04 1.79 1.95 2qczA1 LYS 336 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 2qczA1 LYS 336 HG3 0.02 0.00 -0.39 -0.04 1.46 1.05 2qczA1 LYS 336 HD2 0.02 -0.11 -0.28 -0.04 1.69 1.28 2qczA1 LYS 336 HD3 0.02 0.07 -0.25 -0.04 1.68 1.48 2qczA1 LYS 336 HE2 0.02 0.09 -0.09 -0.04 2.99 2.97 2qczA1 LYS 336 HE3 0.02 0.00 -0.10 -0.04 2.99 2.87 2qczA1 LEU 337 H 0.05 0.57 0.22 -0.55 8.37 8.66 2qczA1 LEU 337 HA 0.04 0.10 0.71 -0.75 4.35 4.44 2qczA1 LEU 337 HB2 0.06 0.12 0.17 -0.04 1.64 1.96 2qczA1 LEU 337 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.54 2qczA1 LEU 337 HG 0.15 -0.05 -0.11 -0.04 1.64 1.59 2qczA1 LEU 337 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2qczA1 LEU 337 HD23 0.09 0.03 -0.22 -0.04 0.89 0.75 2qczA1 ARG 338 H 0.02 0.72 0.40 -0.55 8.46 9.04 2qczA1 ARG 338 HA 0.01 0.19 0.84 -0.75 4.34 4.63 2qczA1 ARG 338 HB2 0.01 0.05 0.22 -0.04 1.90 2.14 2qczA1 ARG 338 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2qczA1 ARG 338 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.44 2qczA1 ARG 338 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.62 2qczA1 ARG 338 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2qczA1 ARG 338 HD3 0.01 0.06 -0.01 -0.04 3.22 3.23 2qczA1 VAL 339 H 0.01 0.58 0.12 -0.55 8.24 8.40 2qczA1 VAL 339 HA 0.02 0.18 1.04 -0.75 4.13 4.62 2qczA1 VAL 339 HB 0.01 -0.06 -0.04 -0.04 2.12 1.99 2qczA1 VAL 339 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.63 2qczA1 VAL 339 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 2qczA1 ASN 340 H 0.01 0.80 0.32 -0.55 8.53 9.12 2qczA1 ASN 340 HA 0.00 0.16 0.83 -0.75 4.76 5.00 2qczA1 ASN 340 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 2qczA1 ASN 340 HB3 0.01 0.00 0.13 -0.04 2.79 2.88 2qczA1 ASN 340 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 2qczA1 ASN 340 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2qczA1 VAL 341 H -0.01 0.68 0.39 -0.55 8.24 8.76 2qczA1 VAL 341 HA -0.01 0.32 1.19 -0.75 4.13 4.88 2qczA1 VAL 341 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 2qczA1 VAL 341 HG13 -0.04 -0.02 -0.38 -0.04 0.97 0.49 2qczA1 VAL 341 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2qczA1 ASP 342 H -0.01 0.58 0.10 -0.55 8.40 8.52 2qczA1 ASP 342 HA -0.04 0.25 0.94 -0.75 4.63 5.02 2qczA1 ASP 342 HB2 -0.00 -0.05 -0.14 -0.04 2.71 2.48 2qczA1 ASP 342 HB3 0.00 -0.07 0.21 -0.04 2.70 2.80 2qczA1 ALA 343 H -0.13 0.62 0.15 -0.55 8.40 8.49 2qczA1 ALA 343 HA -0.15 -0.08 0.44 -0.75 4.34 3.79 2qczA1 ALA 343 HB3 -0.71 0.00 -0.02 -0.04 1.41 0.63 2qczA1 GLY 344 H 0.07 -0.03 -0.12 -0.55 8.43 7.80 2qczA1 GLY 344 HA2 0.10 0.10 0.25 -0.51 4.01 3.94 2qczA1 GLY 344 HA3 0.19 -0.08 0.31 -0.51 4.01 3.92 2qczA1 ASN 345 H 0.27 0.07 0.16 -0.55 8.53 8.48 2qczA1 ASN 345 HA 0.18 0.19 0.75 -0.75 4.76 5.14 2qczA1 ASN 345 HB2 0.13 0.03 0.04 -0.04 2.88 3.04 2qczA1 ASN 345 HB3 0.29 -0.05 0.06 -0.04 2.79 3.05 2qczA1 ASN 345 HD21 -0.58 0.02 -0.13 -0.04 7.03 6.31 2qczA1 ASN 345 HD22 -0.05 -0.04 -0.12 -0.04 7.74 7.49 2qczA1 ARG 346 H 0.16 0.19 0.10 -0.55 8.46 8.35 2qczA1 ARG 346 HA -0.00 0.33 0.88 -0.75 4.34 4.80 2qczA1 ARG 346 HB2 0.17 -0.01 -0.02 -0.04 1.90 1.99 2qczA1 ARG 346 HB3 0.29 -0.06 0.09 -0.04 1.80 2.08 2qczA1 ARG 346 HG2 -0.50 0.02 -0.08 -0.04 1.67 1.07 2qczA1 ARG 346 HG3 -0.77 0.08 -0.18 -0.04 1.67 0.76 2qczA1 ARG 346 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2qczA1 ARG 346 HD3 0.34 -0.07 -0.04 -0.04 3.22 3.41 2qczA1 PHE 347 H 0.22 0.28 0.18 -0.55 8.34 8.47 2qczA1 PHE 347 HA 0.09 0.10 0.74 -0.75 4.62 4.80 2qczA1 PHE 347 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 2qczA1 PHE 347 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.94 2qczA1 PHE 347 HD2 0.07 -0.00 -0.09 -0.04 7.28 7.22 2qczA1 PHE 347 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.36 2qczA1 PHE 347 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 2qczA1 TYR 348 H 0.22 0.20 0.04 -0.55 8.29 8.20 2qczA1 TYR 348 HA 0.04 0.21 0.88 -0.75 4.56 4.94 2qczA1 TYR 348 HB2 -0.01 -0.03 0.18 -0.04 3.06 3.16 2qczA1 TYR 348 HB3 0.00 0.01 0.08 -0.04 2.98 3.04 2qczA1 TYR 348 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.00 2qczA1 TYR 348 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2qczA1 VAL 349 H 0.11 0.19 -0.13 -0.55 8.24 7.85 2qczA1 VAL 349 HA 0.11 0.07 0.52 -0.75 4.13 4.08 2qczA1 VAL 349 HB 0.07 -0.00 -0.04 -0.04 2.12 2.10 2qczA1 VAL 349 HG13 0.17 0.00 -0.04 -0.04 0.97 1.06 2qczA1 VAL 349 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 2qczA1 ARG 350 H 0.06 0.20 0.11 -0.55 8.46 8.28 2qczA1 ARG 350 HA 0.04 0.12 0.88 -0.75 4.34 4.62 2qczA1 ARG 350 HB2 0.06 0.10 -0.20 -0.04 1.90 1.81 2qczA1 ARG 350 HB3 0.04 0.01 0.12 -0.04 1.80 1.93 2qczA1 ARG 350 HG2 0.02 -0.04 -0.29 -0.04 1.67 1.32 2qczA1 ARG 350 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 2qczA1 ARG 350 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 2qczA1 ARG 350 HD3 0.02 0.00 -0.02 -0.04 3.22 3.19 2qczA1 LYS 351 H 0.02 0.18 -0.00 -0.55 8.42 8.06 2qczA1 LYS 351 HA 0.02 0.14 0.37 -0.75 4.32 4.10 2qczA1 LYS 351 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 2qczA1 LYS 351 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2qczA1 LYS 351 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2qczA1 LYS 351 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 2qczA1 LYS 351 HD2 0.02 0.02 -0.08 -0.04 1.69 1.60 2qczA1 LYS 351 HD3 0.02 -0.13 -0.15 -0.04 1.68 1.39 2qczA1 LYS 351 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2qczA1 LYS 351 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95