============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 18 1.000 -24.729 -16.060 26.542 -99.200 -91.000 TYR 25 0.840 -23.540 -3.718 19.137 -99.200 -91.000 PHE 32 1.000 -16.181 0.210 23.131 -99.200 -91.000 PHE 37 1.000 0.266 2.481 20.922 -99.200 -91.000 PHE 42 1.000 11.705 6.395 15.593 -99.200 -91.000 TRP 61 1.040 -5.361 4.455 11.245 -99.200 -91.000 TRP6 61 1.020 -7.213 3.199 10.487 -99.200 -91.000 PHE 68 1.000 -5.767 -4.798 12.728 -99.200 -91.000 PHE 77 1.000 7.949 -4.818 22.179 -99.200 -91.000 TYR 83 0.840 16.131 -13.657 14.389 -99.200 -91.000 TYR 84 0.840 17.871 -9.021 17.471 -99.200 -91.000 TYR 85 0.840 19.056 -13.156 25.102 -99.200 -91.000 PHE 90 1.000 28.739 -10.127 17.275 -99.200 -91.000 PHE 100 1.000 14.203 -2.722 13.299 -99.200 -91.000 TYR 121 0.840 -10.759 -9.508 9.231 -99.200 -91.000 HIS 123 0.900 -19.310 -6.840 10.372 -99.200 -91.000 HIS 126 0.900 -19.762 -11.741 10.041 -99.200 -91.000 TYR 164 0.840 -11.207 -11.360 32.901 -99.200 -91.000 PHE 169 1.000 -21.624 -11.345 26.812 -99.200 -91.000 TRP 192 1.040 -4.008 -31.967 34.084 -99.200 -91.000 TRP6 192 1.020 -4.783 -31.572 36.278 -99.200 -91.000 TYR 205 0.840 19.748 -15.230 29.257 -99.200 -91.000 TYR 232 0.840 9.422 -12.741 33.938 -99.200 -91.000 HIS 239 0.900 5.395 -3.069 33.954 -99.200 -91.000 TYR 246 0.840 15.567 -3.186 24.517 -99.200 -91.000 PHE 264 1.000 1.268 -10.661 39.564 -99.200 -91.000 HIS 268 0.900 -6.551 -15.150 40.692 -99.200 -91.000 PHE 280 1.000 -17.179 -20.391 33.116 -99.200 -91.000 HIS 285 0.900 -18.394 -11.594 41.756 -99.200 -91.000 HIS 289 0.900 -5.315 -11.968 32.641 -99.200 -91.000 PHE 292 1.000 0.344 -20.973 37.412 -99.200 -91.000 TYR 312 0.840 -14.251 -29.738 29.006 -99.200 -91.000 TYR 315 0.840 -12.954 -26.568 19.075 -99.200 -91.000 PHE 320 1.000 9.306 -17.301 15.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qr1G1 ALA 1 HA -0.00 0.04 0.13 -0.75 4.34 3.76 2qr1G1 ALA 1 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 2qr1G1 MET 2 H -0.00 0.22 -0.03 -0.55 8.47 8.11 2qr1G1 MET 2 HA -0.00 0.19 0.84 -0.75 4.52 4.79 2qr1G1 MET 2 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2qr1G1 MET 2 HB3 -0.00 -0.01 0.17 -0.04 2.03 2.15 2qr1G1 MET 2 HG2 -0.00 -0.04 -0.31 -0.04 2.63 2.23 2qr1G1 MET 2 HG3 -0.00 -0.01 -0.06 -0.04 2.56 2.45 2qr1G1 MET 2 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.01 2qr1G1 ASP 3 H 0.00 0.21 -0.01 -0.55 8.40 8.06 2qr1G1 ASP 3 HA 0.00 0.08 0.36 -0.75 4.63 4.32 2qr1G1 ASP 3 HB2 0.00 -0.01 0.15 -0.04 2.71 2.81 2qr1G1 ASP 3 HB3 0.00 0.23 0.19 -0.04 2.70 3.08 2qr1G1 VAL 4 H 0.01 0.21 0.15 -0.55 8.24 8.06 2qr1G1 VAL 4 HA 0.01 -0.04 0.47 -0.75 4.13 3.82 2qr1G1 VAL 4 HB 0.01 0.05 -0.03 -0.04 2.12 2.11 2qr1G1 VAL 4 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 2qr1G1 VAL 4 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2qr1G1 GLN 5 H 0.02 0.04 0.23 -0.55 8.47 8.22 2qr1G1 GLN 5 HA 0.04 -0.01 0.40 -0.75 4.36 4.04 2qr1G1 GLN 5 HB2 0.02 -0.04 -0.23 -0.04 2.15 1.86 2qr1G1 GLN 5 HB3 0.02 0.23 0.07 -0.04 2.02 2.30 2qr1G1 GLN 5 HG2 0.02 0.04 0.09 -0.04 2.40 2.51 2qr1G1 GLN 5 HG3 0.04 -0.05 0.12 -0.04 2.39 2.47 2qr1G1 GLN 5 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2qr1G1 GLN 5 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2qr1G1 GLU 6 H 0.01 0.30 -0.69 -0.55 8.60 7.67 2qr1G1 GLU 6 HA 0.01 0.17 0.83 -0.75 4.29 4.54 2qr1G1 THR 7 H 0.01 0.81 0.24 -0.55 8.28 8.79 2qr1G1 THR 7 HA -0.00 0.23 0.56 -0.75 4.39 4.43 2qr1G1 THR 7 HB 0.00 -0.15 -0.14 -0.04 4.32 3.99 2qr1G1 THR 7 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.12 2qr1G1 GLN 8 H 0.02 -0.13 0.04 -0.55 8.47 7.85 2qr1G1 GLN 8 HA 0.01 0.19 0.45 -0.75 4.36 4.26 2qr1G1 GLN 8 HB2 0.04 -0.12 0.23 -0.04 2.15 2.26 2qr1G1 GLN 8 HB3 0.04 -0.18 0.19 -0.04 2.02 2.03 2qr1G1 GLN 8 HG2 0.09 0.10 -0.14 -0.04 2.40 2.41 2qr1G1 GLN 8 HG3 0.08 0.05 -0.18 -0.04 2.39 2.29 2qr1G1 GLN 8 HE21 0.16 0.04 -0.02 -0.04 6.97 7.11 2qr1G1 GLN 8 HE22 0.30 0.10 -0.04 -0.04 7.69 8.01 2qr1G1 LYS 9 H 0.02 0.00 -0.63 -0.55 8.42 7.26 2qr1G1 LYS 9 HA 0.01 0.06 0.26 -0.75 4.32 3.90 2qr1G1 LYS 9 HB2 0.01 0.17 -0.05 -0.04 1.87 1.96 2qr1G1 LYS 9 HB3 0.01 0.10 0.04 -0.04 1.79 1.89 2qr1G1 LYS 9 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2qr1G1 LYS 9 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2qr1G1 LYS 9 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 2qr1G1 LYS 9 HD3 0.01 0.27 0.19 -0.04 1.68 2.11 2qr1G1 LYS 9 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2qr1G1 LYS 9 HE3 0.00 0.02 0.09 -0.04 2.99 3.06 2qr1G1 GLY 10 H 0.00 0.43 -0.28 -0.55 8.43 8.04 2qr1G1 GLY 10 HA2 -0.01 0.00 0.42 -0.51 4.01 3.92 2qr1G1 GLY 10 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 2qr1G1 ALA 11 H -0.01 0.40 -0.34 -0.55 8.40 7.90 2qr1G1 ALA 11 HA -0.03 -0.03 0.33 -0.75 4.34 3.85 2qr1G1 ALA 11 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 2qr1G1 LEU 12 H -0.01 0.65 -0.10 -0.55 8.37 8.37 2qr1G1 LEU 12 HA -0.02 -0.02 0.40 -0.75 4.35 3.97 2qr1G1 LEU 12 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 2qr1G1 LEU 12 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 2qr1G1 LEU 12 HG 0.04 0.02 0.01 -0.04 1.64 1.67 2qr1G1 LEU 12 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2qr1G1 LEU 12 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 2qr1G1 LYS 13 H -0.01 0.38 -0.14 -0.55 8.42 8.10 2qr1G1 LYS 13 HA -0.01 0.02 0.41 -0.75 4.32 3.98 2qr1G1 LYS 13 HB2 -0.01 0.26 0.19 -0.04 1.87 2.27 2qr1G1 LYS 13 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 2qr1G1 LYS 13 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 2qr1G1 LYS 13 HG3 -0.01 0.24 0.10 -0.04 1.46 1.76 2qr1G1 LYS 13 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2qr1G1 LYS 13 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2qr1G1 LYS 13 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 2qr1G1 LYS 13 HE3 -0.01 0.08 0.06 -0.04 2.99 3.08 2qr1G1 GLU 14 H -0.02 0.44 -0.20 -0.55 8.60 8.27 2qr1G1 GLU 14 HA 0.01 0.02 0.44 -0.75 4.29 4.01 2qr1G1 GLU 14 HB2 -0.04 0.04 0.03 -0.04 2.09 2.07 2qr1G1 GLU 14 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 2qr1G1 GLU 14 HG2 -0.02 0.24 0.12 -0.04 2.34 2.63 2qr1G1 GLU 14 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.21 2qr1G1 ILE 15 H -0.02 0.45 -0.23 -0.55 8.25 7.90 2qr1G1 ILE 15 HA 0.02 -0.02 0.36 -0.75 4.18 3.78 2qr1G1 ILE 15 HB -0.03 0.16 0.18 -0.04 1.89 2.16 2qr1G1 ILE 15 HG12 -0.19 -0.09 -0.07 -0.04 1.49 1.10 2qr1G1 ILE 15 HG13 -0.11 0.21 -0.01 -0.04 1.21 1.26 2qr1G1 ILE 15 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 2qr1G1 ILE 15 HD13 -0.27 -0.03 -0.23 -0.04 0.88 0.31 2qr1G1 GLN 16 H 0.02 0.61 -0.00 -0.55 8.47 8.54 2qr1G1 GLN 16 HA 0.04 0.01 0.52 -0.75 4.36 4.17 2qr1G1 GLN 16 HB2 -0.01 -0.08 -0.01 -0.04 2.15 2.00 2qr1G1 GLN 16 HB3 -0.01 0.19 0.07 -0.04 2.02 2.23 2qr1G1 GLN 16 HG2 -0.00 0.20 0.08 -0.04 2.40 2.64 2qr1G1 GLN 16 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.39 2qr1G1 GLN 16 HE21 -0.03 0.02 -0.29 -0.04 6.97 6.63 2qr1G1 GLN 16 HE22 -0.02 0.07 -0.07 -0.04 7.69 7.63 2qr1G1 ALA 17 H 0.03 0.46 -0.25 -0.55 8.40 8.09 2qr1G1 ALA 17 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2qr1G1 ALA 17 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2qr1G1 PHE 18 H 0.17 0.65 -0.17 -0.55 8.34 8.44 2qr1G1 PHE 18 HA -0.01 -0.01 0.43 -0.75 4.62 4.27 2qr1G1 PHE 18 HB2 -0.05 -0.03 0.09 -0.04 3.15 3.13 2qr1G1 PHE 18 HB3 -0.04 0.13 0.21 -0.04 3.06 3.32 2qr1G1 PHE 18 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 2qr1G1 PHE 18 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 2qr1G1 PHE 18 HZ -0.63 0.05 -0.11 -0.04 7.32 6.59 2qr1G1 ILE 19 H 0.17 0.67 -0.07 -0.55 8.25 8.48 2qr1G1 ILE 19 HA -0.07 -0.03 0.32 -0.75 4.18 3.64 2qr1G1 ILE 19 HB 0.03 0.15 0.18 -0.04 1.89 2.22 2qr1G1 ILE 19 HG12 0.17 -0.07 -0.04 -0.04 1.49 1.50 2qr1G1 ILE 19 HG13 0.23 0.19 0.06 -0.04 1.21 1.65 2qr1G1 ILE 19 HG23 0.00 -0.05 -0.22 -0.04 0.93 0.62 2qr1G1 ILE 19 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.75 2qr1G1 ARG 20 H -0.03 0.69 -0.11 -0.55 8.46 8.46 2qr1G1 ARG 20 HA -0.05 -0.22 0.41 -0.75 4.34 3.73 2qr1G1 ARG 20 HB2 -0.03 0.12 0.11 -0.04 1.90 2.06 2qr1G1 ARG 20 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 2qr1G1 ARG 20 HG2 -0.04 -0.13 0.04 -0.04 1.67 1.50 2qr1G1 ARG 20 HG3 -0.02 0.23 0.01 -0.04 1.67 1.84 2qr1G1 ARG 20 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2qr1G1 ARG 20 HD3 -0.03 -0.07 0.00 -0.04 3.22 3.09 2qr1G1 SER 21 H -0.12 0.53 -0.22 -0.55 8.46 8.11 2qr1G1 SER 21 HA -0.06 -0.02 0.42 -0.75 4.49 4.07 2qr1G1 SER 21 HB2 -0.05 -0.11 0.12 -0.04 3.95 3.86 2qr1G1 SER 21 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.94 2qr1G1 ARG 22 H -0.21 0.36 -0.26 -0.55 8.46 7.79 2qr1G1 ARG 22 HA -0.08 0.14 0.98 -0.75 4.34 4.63 2qr1G1 ARG 22 HB2 -0.17 0.03 0.02 -0.04 1.90 1.74 2qr1G1 ARG 22 HB3 -0.05 -0.00 0.08 -0.04 1.80 1.79 2qr1G1 ARG 22 HG2 -0.77 0.13 -0.08 -0.04 1.67 0.90 2qr1G1 ARG 22 HG3 -0.26 -0.01 -0.07 -0.04 1.67 1.29 2qr1G1 ARG 22 HD2 0.03 -0.05 0.04 -0.04 3.22 3.20 2qr1G1 ARG 22 HD3 -0.10 0.09 -0.15 -0.04 3.22 3.02 2qr1G1 THR 23 H -0.02 0.11 0.17 -0.55 8.28 8.00 2qr1G1 THR 23 HA -0.00 0.23 0.88 -0.75 4.39 4.74 2qr1G1 THR 23 HB 0.07 0.19 0.13 -0.04 4.32 4.66 2qr1G1 THR 23 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 2qr1G1 SER 24 H -0.00 0.41 0.06 -0.55 8.46 8.38 2qr1G1 SER 24 HA -0.13 0.08 0.53 -0.75 4.49 4.22 2qr1G1 SER 24 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 2qr1G1 SER 24 HB3 -0.07 -0.03 -0.01 -0.04 3.93 3.77 2qr1G1 TYR 25 H 0.11 0.69 0.10 -0.55 8.29 8.64 2qr1G1 TYR 25 HA -0.06 0.01 0.37 -0.75 4.56 4.13 2qr1G1 TYR 25 HB2 -0.02 -0.02 -0.01 -0.04 3.06 2.98 2qr1G1 TYR 25 HB3 -0.02 -0.06 0.08 -0.04 2.98 2.93 2qr1G1 TYR 25 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.02 2qr1G1 TYR 25 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 2qr1G1 ASP 26 H 0.01 0.02 -0.41 -0.55 8.40 7.47 2qr1G1 ASP 26 HA -0.26 0.05 0.16 -0.75 4.63 3.84 2qr1G1 ASP 26 HB2 -0.12 0.18 0.09 -0.04 2.71 2.82 2qr1G1 ASP 26 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2qr1G1 VAL 27 H -0.35 0.49 -0.58 -0.55 8.24 7.25 2qr1G1 VAL 27 HA -1.14 0.04 0.37 -0.75 4.13 2.65 2qr1G1 VAL 27 HB -0.34 0.05 0.05 -0.04 2.12 1.83 2qr1G1 VAL 27 HG13 -0.37 -0.05 -0.05 -0.04 0.97 0.47 2qr1G1 VAL 27 HG23 -0.62 0.00 0.00 -0.04 0.95 0.30 2qr1G1 LEU 28 H -0.31 0.35 -0.01 -0.55 8.37 7.85 2qr1G1 LEU 28 HA -0.35 -0.04 0.34 -0.75 4.35 3.55 2qr1G1 LEU 28 HB2 -0.24 0.15 0.11 -0.04 1.64 1.63 2qr1G1 LEU 28 HB3 -0.34 0.04 0.01 -0.04 1.64 1.31 2qr1G1 LEU 28 HG -0.21 0.10 0.05 -0.04 1.64 1.54 2qr1G1 LEU 28 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.84 2qr1G1 LEU 28 HD23 -0.46 -0.04 -0.09 -0.04 0.89 0.26 2qr1G1 PRO 29 HA -0.00 0.12 0.47 -0.51 4.44 4.52 2qr1G1 PRO 29 HB2 0.18 -0.08 -0.15 -0.04 2.28 2.20 2qr1G1 PRO 29 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2qr1G1 PRO 29 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 2qr1G1 PRO 29 HG3 -0.06 0.07 0.09 -0.04 2.03 2.10 2qr1G1 PRO 29 HD2 -0.68 0.05 0.12 -0.04 3.68 3.13 2qr1G1 PRO 29 HD3 -0.32 0.13 0.21 -0.04 3.65 3.63 2qr1G1 THR 30 H 0.05 0.11 0.14 -0.55 8.28 8.04 2qr1G1 THR 30 HA 0.04 0.19 0.38 -0.75 4.39 4.25 2qr1G1 THR 30 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 2qr1G1 THR 30 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2qr1G1 SER 31 H 0.13 0.07 -0.28 -0.55 8.46 7.82 2qr1G1 SER 31 HA -0.13 0.12 0.58 -0.75 4.49 4.31 2qr1G1 SER 31 HB2 -0.02 0.10 -0.13 -0.04 3.95 3.85 2qr1G1 SER 31 HB3 0.01 -0.07 0.02 -0.04 3.93 3.86 2qr1G1 PHE 32 H -0.64 0.27 0.10 -0.55 8.34 7.52 2qr1G1 PHE 32 HA -0.01 0.15 0.89 -0.75 4.62 4.90 2qr1G1 PHE 32 HB2 -0.01 0.04 0.10 -0.04 3.15 3.23 2qr1G1 PHE 32 HB3 -0.02 0.00 -0.14 -0.04 3.06 2.86 2qr1G1 PHE 32 HD2 -0.03 0.05 -0.38 -0.04 7.28 6.88 2qr1G1 PHE 32 HE2 -0.04 0.18 -0.04 -0.04 7.38 7.44 2qr1G1 PHE 32 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.16 2qr1G1 ARG 33 H 0.19 0.15 0.19 -0.55 8.46 8.44 2qr1G1 ARG 33 HA 0.00 0.10 0.69 -0.75 4.34 4.38 2qr1G1 ARG 33 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 2qr1G1 ARG 33 HB3 0.08 -0.00 0.14 -0.04 1.80 1.97 2qr1G1 ARG 33 HG2 0.06 -0.04 -0.36 -0.04 1.67 1.29 2qr1G1 ARG 33 HG3 0.03 0.01 -0.04 -0.04 1.67 1.62 2qr1G1 ARG 33 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2qr1G1 ARG 33 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 2qr1G1 LEU 34 H 0.03 0.24 0.16 -0.55 8.37 8.24 2qr1G1 LEU 34 HA 0.09 0.12 0.70 -0.75 4.35 4.50 2qr1G1 LEU 34 HB2 0.20 0.10 -0.07 -0.04 1.64 1.83 2qr1G1 LEU 34 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 2qr1G1 LEU 34 HG 0.03 0.04 -0.32 -0.04 1.64 1.34 2qr1G1 LEU 34 HD13 0.04 -0.04 0.04 -0.04 0.93 0.93 2qr1G1 LEU 34 HD23 0.05 0.02 -0.30 -0.04 0.89 0.62 2qr1G1 ILE 35 H 0.03 0.20 0.12 -0.55 8.25 8.04 2qr1G1 ILE 35 HA 0.05 0.14 0.89 -0.75 4.18 4.50 2qr1G1 ILE 35 HB 0.02 0.02 0.10 -0.04 1.89 1.99 2qr1G1 ILE 35 HG12 0.07 0.03 -0.07 -0.04 1.49 1.47 2qr1G1 ILE 35 HG13 0.05 -0.10 -0.20 -0.04 1.21 0.92 2qr1G1 ILE 35 HG23 0.19 0.01 -0.12 -0.04 0.93 0.96 2qr1G1 ILE 35 HD13 0.07 0.02 -0.01 -0.04 0.88 0.92 2qr1G1 VAL 36 H 0.10 0.26 0.18 -0.55 8.24 8.23 2qr1G1 VAL 36 HA -0.01 0.27 0.76 -0.75 4.13 4.39 2qr1G1 VAL 36 HB -0.01 -0.02 0.02 -0.04 2.12 2.08 2qr1G1 VAL 36 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 2qr1G1 VAL 36 HG23 -0.03 0.01 -0.32 -0.04 0.95 0.57 2qr1G1 PHE 37 H 0.11 0.49 0.20 -0.55 8.34 8.60 2qr1G1 PHE 37 HA 0.07 0.19 0.95 -0.75 4.62 5.07 2qr1G1 PHE 37 HB2 0.06 -0.03 -0.08 -0.04 3.15 3.07 2qr1G1 PHE 37 HB3 0.06 0.05 -0.01 -0.04 3.06 3.13 2qr1G1 PHE 37 HD2 0.06 0.05 -0.39 -0.04 7.28 6.96 2qr1G1 PHE 37 HE2 0.06 0.04 -0.17 -0.04 7.38 7.26 2qr1G1 PHE 37 HZ 0.04 0.06 -0.27 -0.04 7.32 7.11 2qr1G1 ASP 38 H 0.18 0.17 0.16 -0.55 8.40 8.37 2qr1G1 ASP 38 HA 0.21 0.25 0.83 -0.75 4.63 5.18 2qr1G1 ASP 38 HB2 0.13 0.12 0.18 -0.04 2.71 3.09 2qr1G1 ASP 38 HB3 0.08 -0.03 0.17 -0.04 2.70 2.88 2qr1G1 VAL 39 H 0.05 0.58 0.24 -0.55 8.24 8.56 2qr1G1 VAL 39 HA 0.03 0.11 0.41 -0.75 4.13 3.92 2qr1G1 VAL 39 HB -0.07 -0.04 -0.06 -0.04 2.12 1.91 2qr1G1 VAL 39 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 2qr1G1 VAL 39 HG23 -0.08 0.10 0.07 -0.04 0.95 1.00 2qr1G1 THR 40 H 0.00 0.03 -0.38 -0.55 8.28 7.39 2qr1G1 THR 40 HA -0.08 0.16 0.92 -0.75 4.39 4.63 2qr1G1 THR 40 HB -0.09 0.05 0.14 -0.04 4.32 4.37 2qr1G1 THR 40 HG23 -0.05 -0.00 -0.03 -0.04 1.22 1.10 2qr1G1 LEU 41 H 0.01 0.40 -0.28 -0.55 8.37 7.96 2qr1G1 LEU 41 HA 0.01 0.03 0.49 -0.75 4.35 4.13 2qr1G1 LEU 41 HB2 0.03 0.03 0.05 -0.04 1.64 1.71 2qr1G1 LEU 41 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2qr1G1 LEU 41 HG 0.03 -0.07 0.16 -0.04 1.64 1.72 2qr1G1 LEU 41 HD13 -0.21 0.01 0.04 -0.04 0.93 0.73 2qr1G1 LEU 41 HD23 -0.02 0.01 0.05 -0.04 0.89 0.88 2qr1G1 PHE 42 H 0.23 0.08 0.22 -0.55 8.34 8.32 2qr1G1 PHE 42 HA 0.06 0.19 0.64 -0.75 4.62 4.76 2qr1G1 PHE 42 HB2 0.02 -0.09 0.19 -0.04 3.15 3.23 2qr1G1 PHE 42 HB3 0.04 -0.03 0.09 -0.04 3.06 3.12 2qr1G1 PHE 42 HD2 0.03 0.05 -0.03 -0.04 7.28 7.29 2qr1G1 PHE 42 HE2 0.00 0.10 0.05 -0.04 7.38 7.49 2qr1G1 PHE 42 HZ 0.00 -0.01 0.03 -0.04 7.32 7.30 2qr1G1 VAL 43 H 0.29 0.84 0.27 -0.55 8.24 9.10 2qr1G1 VAL 43 HA 0.23 0.01 0.35 -0.75 4.13 3.97 2qr1G1 VAL 43 HB 0.28 0.14 0.04 -0.04 2.12 2.55 2qr1G1 VAL 43 HG13 0.44 -0.01 -0.21 -0.04 0.97 1.15 2qr1G1 VAL 43 HG23 0.19 0.01 -0.18 -0.04 0.95 0.92 2qr1G1 LYS 44 H 0.20 0.23 -0.11 -0.55 8.42 8.18 2qr1G1 LYS 44 HA 0.09 0.11 0.30 -0.75 4.32 4.07 2qr1G1 LYS 44 HB2 0.08 0.05 0.11 -0.04 1.87 2.07 2qr1G1 LYS 44 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2qr1G1 LYS 44 HG2 0.00 0.00 -0.11 -0.04 1.46 1.31 2qr1G1 LYS 44 HG3 0.01 0.03 -0.01 -0.04 1.46 1.46 2qr1G1 LYS 44 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2qr1G1 LYS 44 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.62 2qr1G1 LYS 44 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2qr1G1 LYS 44 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2qr1G1 THR 45 H 0.10 0.08 -0.26 -0.55 8.28 7.66 2qr1G1 THR 45 HA -0.01 0.08 0.37 -0.75 4.39 4.08 2qr1G1 THR 45 HB 0.02 0.08 0.07 -0.04 4.32 4.46 2qr1G1 THR 45 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 2qr1G1 SER 46 H 0.05 0.42 -0.28 -0.55 8.46 8.10 2qr1G1 SER 46 HA -0.34 0.02 0.21 -0.75 4.49 3.62 2qr1G1 SER 46 HB2 0.25 -0.04 -0.04 -0.04 3.95 4.09 2qr1G1 SER 46 HB3 0.05 0.05 -0.03 -0.04 3.93 3.97 2qr1G1 LEU 47 H 0.09 0.51 -0.19 -0.55 8.37 8.23 2qr1G1 LEU 47 HA 0.01 -0.01 0.53 -0.75 4.35 4.12 2qr1G1 LEU 47 HB2 -0.00 0.14 0.18 -0.04 1.64 1.91 2qr1G1 LEU 47 HB3 -0.09 0.02 0.01 -0.04 1.64 1.53 2qr1G1 LEU 47 HG -0.00 -0.00 -0.01 -0.04 1.64 1.58 2qr1G1 LEU 47 HD13 -0.15 -0.01 -0.13 -0.04 0.93 0.60 2qr1G1 LEU 47 HD23 -0.54 -0.01 -0.03 -0.04 0.89 0.27 2qr1G1 SER 48 H -0.00 0.62 -0.02 -0.55 8.46 8.51 2qr1G1 SER 48 HA -0.01 0.02 0.42 -0.75 4.49 4.16 2qr1G1 SER 48 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 2qr1G1 SER 48 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.88 2qr1G1 LEU 49 H -0.03 0.42 -0.35 -0.55 8.37 7.86 2qr1G1 LEU 49 HA 0.01 0.04 0.46 -0.75 4.35 4.11 2qr1G1 LEU 49 HB2 -0.27 0.06 0.06 -0.04 1.64 1.44 2qr1G1 LEU 49 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 2qr1G1 LEU 49 HG -0.12 0.11 -0.04 -0.04 1.64 1.55 2qr1G1 LEU 49 HD13 -0.38 -0.04 -0.12 -0.04 0.93 0.35 2qr1G1 LEU 49 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2qr1G1 LEU 50 H 0.12 0.47 -0.16 -0.55 8.37 8.26 2qr1G1 LEU 50 HA 0.16 -0.00 0.44 -0.75 4.35 4.19 2qr1G1 LEU 50 HB2 0.04 0.03 0.19 -0.04 1.64 1.86 2qr1G1 LEU 50 HB3 0.05 0.25 0.01 -0.04 1.64 1.91 2qr1G1 LEU 50 HG 0.34 0.29 -0.00 -0.04 1.64 2.22 2qr1G1 LEU 50 HD13 0.13 -0.04 -0.21 -0.04 0.93 0.77 2qr1G1 LEU 50 HD23 0.09 -0.06 -0.36 -0.04 0.89 0.52 2qr1G1 THR 51 H 0.00 0.42 0.02 -0.55 8.28 8.17 2qr1G1 THR 51 HA 0.02 0.01 0.31 -0.75 4.39 3.98 2qr1G1 THR 51 HB 0.01 0.09 0.03 -0.04 4.32 4.41 2qr1G1 THR 51 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.21 2qr1G1 LEU 52 H 0.04 0.36 -0.40 -0.55 8.37 7.82 2qr1G1 LEU 52 HA 0.03 0.03 0.38 -0.75 4.35 4.04 2qr1G1 LEU 52 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 2qr1G1 LEU 52 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2qr1G1 LEU 52 HG 0.01 0.20 0.11 -0.04 1.64 1.92 2qr1G1 LEU 52 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.83 2qr1G1 LEU 52 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2qr1G1 ASN 53 H 0.06 0.42 -0.16 -0.55 8.53 8.31 2qr1G1 ASN 53 HA 0.05 0.08 0.69 -0.75 4.76 4.83 2qr1G1 ASN 53 HB2 0.10 0.18 0.15 -0.04 2.88 3.27 2qr1G1 ASN 53 HB3 0.07 -0.09 0.14 -0.04 2.79 2.87 2qr1G1 ASN 53 HD21 0.07 -0.11 0.00 -0.04 7.03 6.96 2qr1G1 ASN 53 HD22 0.12 0.41 0.12 -0.04 7.74 8.35 2qr1G1 ASN 54 H 0.05 0.27 -0.55 -0.55 8.53 7.75 2qr1G1 ASN 54 HA 0.06 0.02 0.28 -0.75 4.76 4.36 2qr1G1 ASN 54 HB2 0.05 0.03 -0.14 -0.04 2.88 2.78 2qr1G1 ASN 54 HB3 0.04 0.12 -0.08 -0.04 2.79 2.83 2qr1G1 ASN 54 HD21 0.04 -0.05 0.07 -0.04 7.03 7.04 2qr1G1 ASN 54 HD22 0.04 0.02 0.08 -0.04 7.74 7.84 2qr1G1 ILE 55 H 0.05 0.49 -0.08 -0.55 8.25 8.16 2qr1G1 ILE 55 HA 0.03 0.20 1.01 -0.75 4.18 4.67 2qr1G1 ILE 55 HB 0.01 -0.12 0.17 -0.04 1.89 1.92 2qr1G1 ILE 55 HG12 0.08 0.10 -0.01 -0.04 1.49 1.62 2qr1G1 ILE 55 HG13 0.05 -0.14 -0.20 -0.04 1.21 0.87 2qr1G1 ILE 55 HG23 0.04 0.08 -0.12 -0.04 0.93 0.88 2qr1G1 ILE 55 HD13 0.02 0.06 -0.02 -0.04 0.88 0.90 2qr1G1 VAL 56 H 0.01 0.15 0.16 -0.55 8.24 8.01 2qr1G1 VAL 56 HA -0.00 0.26 0.99 -0.75 4.13 4.63 2qr1G1 VAL 56 HB -0.01 -0.14 0.19 -0.04 2.12 2.12 2qr1G1 VAL 56 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 2qr1G1 VAL 56 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2qr1G1 SER 57 H -0.01 0.26 0.03 -0.55 8.46 8.19 2qr1G1 SER 57 HA 0.00 0.21 0.80 -0.75 4.49 4.75 2qr1G1 SER 57 HB2 0.00 -0.01 -0.14 -0.04 3.95 3.77 2qr1G1 SER 57 HB3 -0.01 -0.08 -0.09 -0.04 3.93 3.72 2qr1G1 ALA 58 H -0.09 0.56 0.27 -0.55 8.40 8.60 2qr1G1 ALA 58 HA -0.15 0.17 0.43 -0.75 4.34 4.04 2qr1G1 ALA 58 HB3 -0.74 0.03 -0.10 -0.04 1.41 0.56 2qr1G1 PRO 59 HA 0.14 0.04 0.79 -0.51 4.44 4.90 2qr1G1 PRO 59 HB2 0.32 0.03 -0.06 -0.04 2.28 2.53 2qr1G1 PRO 59 HB3 0.27 0.00 0.06 -0.04 2.02 2.31 2qr1G1 PRO 59 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 2qr1G1 PRO 59 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 2qr1G1 PRO 59 HD2 -0.08 0.49 0.36 -0.04 3.68 4.41 2qr1G1 PRO 59 HD3 -0.01 0.07 0.10 -0.04 3.65 3.77 2qr1G1 LEU 60 H -0.08 0.75 0.34 -0.55 8.37 8.84 2qr1G1 LEU 60 HA 0.10 0.23 0.91 -0.75 4.35 4.83 2qr1G1 LEU 60 HB2 -0.18 -0.01 -0.26 -0.04 1.64 1.15 2qr1G1 LEU 60 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.41 2qr1G1 LEU 60 HG -0.07 0.01 -0.27 -0.04 1.64 1.27 2qr1G1 LEU 60 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.65 2qr1G1 LEU 60 HD23 0.05 -0.00 -0.34 -0.04 0.89 0.56 2qr1G1 TRP 61 H 0.27 0.76 0.36 -0.55 7.97 8.82 2qr1G1 TRP 61 HA -0.01 0.19 0.95 -0.75 4.62 4.99 2qr1G1 TRP 61 HB2 0.05 0.06 -0.12 -0.04 3.23 3.18 2qr1G1 TRP 61 HB3 0.04 -0.06 0.04 -0.04 3.23 3.20 2qr1G1 TRP 61 HD1 0.02 -0.09 -0.15 -0.04 7.22 6.97 2qr1G1 TRP 61 HE1 0.01 0.06 -0.08 -0.04 10.20 10.15 2qr1G1 TRP 61 HE3 0.08 0.01 -0.17 -0.04 7.59 7.47 2qr1G1 TRP 61 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 2qr1G1 TRP 61 HZ3 0.07 -0.07 -0.26 -0.04 7.13 6.83 2qr1G1 TRP 61 HH2 0.02 0.23 -0.06 -0.04 7.19 7.33 2qr1G1 ASP 62 H -0.66 0.89 0.23 -0.55 8.40 8.30 2qr1G1 ASP 62 HA -0.25 0.01 0.94 -0.75 4.63 4.57 2qr1G1 ASP 62 HB2 -0.26 0.05 0.02 -0.04 2.71 2.48 2qr1G1 ASP 62 HB3 -0.40 0.15 0.17 -0.04 2.70 2.59 2qr1G1 SER 63 H -0.18 0.15 0.16 -0.55 8.46 8.04 2qr1G1 SER 63 HA -0.48 0.11 -0.10 -0.75 4.49 3.27 2qr1G1 SER 63 HB2 0.48 0.07 -0.00 -0.04 3.95 4.46 2qr1G1 SER 63 HB3 0.14 -0.04 0.09 -0.04 3.93 4.08 2qr1G1 GLU 64 H -0.13 -0.01 -0.02 -0.55 8.60 7.90 2qr1G1 GLU 64 HA -0.03 0.15 0.52 -0.75 4.29 4.17 2qr1G1 GLU 64 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2qr1G1 GLU 64 HB3 -0.08 -0.10 0.10 -0.04 1.99 1.87 2qr1G1 GLU 64 HG2 -0.05 0.07 -0.15 -0.04 2.34 2.17 2qr1G1 GLU 64 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 2qr1G1 ALA 65 H -0.22 0.04 -0.24 -0.55 8.40 7.43 2qr1G1 ALA 65 HA -0.10 0.21 0.72 -0.75 4.34 4.42 2qr1G1 ALA 65 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.21 2qr1G1 ASN 66 H -0.37 0.11 -0.15 -0.55 8.53 7.57 2qr1G1 ASN 66 HA -0.54 -0.03 0.26 -0.75 4.76 3.70 2qr1G1 ASN 66 HB2 0.01 0.24 -0.05 -0.04 2.88 3.05 2qr1G1 ASN 66 HB3 0.15 -0.17 0.38 -0.04 2.79 3.11 2qr1G1 ASN 66 HD21 0.29 -0.05 0.00 -0.04 7.03 7.23 2qr1G1 ASN 66 HD22 0.13 0.19 -0.02 -0.04 7.74 8.00 2qr1G1 LYS 67 H -0.93 0.40 0.13 -0.55 8.42 7.46 2qr1G1 LYS 67 HA -0.22 0.13 0.98 -0.75 4.32 4.46 2qr1G1 LYS 67 HB2 -0.28 -0.10 -0.04 -0.04 1.87 1.41 2qr1G1 LYS 67 HB3 -0.17 0.13 -0.02 -0.04 1.79 1.70 2qr1G1 LYS 67 HG2 -0.09 0.05 -0.05 -0.04 1.46 1.33 2qr1G1 LYS 67 HG3 -0.15 0.13 -0.48 -0.04 1.46 0.92 2qr1G1 LYS 67 HD2 -0.10 -0.03 -0.07 -0.04 1.69 1.45 2qr1G1 LYS 67 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 2qr1G1 LYS 67 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2qr1G1 LYS 67 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2qr1G1 PHE 68 H 0.14 0.15 0.13 -0.55 8.34 8.20 2qr1G1 PHE 68 HA 0.12 0.15 0.66 -0.75 4.62 4.81 2qr1G1 PHE 68 HB2 0.12 -0.01 0.07 -0.04 3.15 3.29 2qr1G1 PHE 68 HB3 -0.06 0.03 0.11 -0.04 3.06 3.11 2qr1G1 PHE 68 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 2qr1G1 PHE 68 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2qr1G1 PHE 68 HZ 0.01 -0.01 -0.28 -0.04 7.32 7.00 2qr1G1 ALA 69 H -0.62 0.67 0.27 -0.55 8.40 8.17 2qr1G1 ALA 69 HA -0.33 0.24 0.76 -0.75 4.34 4.25 2qr1G1 ALA 69 HB3 -0.23 -0.04 -0.15 -0.04 1.41 0.94 2qr1G1 GLY 70 H -2.08 0.07 -0.03 -0.55 8.43 5.84 2qr1G1 GLY 70 HA2 -0.33 0.07 0.22 -0.51 4.01 3.46 2qr1G1 GLY 70 HA3 -0.28 0.27 0.84 -0.51 4.01 4.33 2qr1G1 LEU 71 H -0.01 0.27 0.15 -0.55 8.37 8.23 2qr1G1 LEU 71 HA 0.08 0.09 0.95 -0.75 4.35 4.73 2qr1G1 LEU 71 HB2 0.30 0.03 -0.06 -0.04 1.64 1.87 2qr1G1 LEU 71 HB3 0.10 -0.00 0.10 -0.04 1.64 1.79 2qr1G1 LEU 71 HG 0.06 -0.01 -0.30 -0.04 1.64 1.35 2qr1G1 LEU 71 HD13 0.11 0.00 -0.20 -0.04 0.93 0.81 2qr1G1 LEU 71 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 2qr1G1 LEU 72 H -0.02 0.70 0.24 -0.55 8.37 8.74 2qr1G1 LEU 72 HA -0.00 0.10 0.84 -0.75 4.35 4.53 2qr1G1 LEU 72 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 2qr1G1 LEU 72 HB3 -0.04 0.14 0.18 -0.04 1.64 1.88 2qr1G1 LEU 72 HG 0.14 -0.01 -0.38 -0.04 1.64 1.36 2qr1G1 LEU 72 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2qr1G1 LEU 72 HD23 0.27 -0.00 -0.17 -0.04 0.89 0.95 2qr1G1 THR 73 H 0.03 0.24 0.24 -0.55 8.28 8.25 2qr1G1 THR 73 HA 0.06 0.35 0.95 -0.75 4.39 5.00 2qr1G1 THR 73 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 2qr1G1 THR 73 HG23 0.02 0.02 -0.29 -0.04 1.22 0.93 2qr1G1 MET 74 H 0.08 0.34 0.20 -0.55 8.47 8.54 2qr1G1 MET 74 HA 0.30 0.07 0.42 -0.75 4.52 4.56 2qr1G1 MET 74 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 2qr1G1 MET 74 HB3 0.08 0.07 -0.05 -0.04 2.03 2.10 2qr1G1 MET 74 HG2 0.01 0.13 0.14 -0.04 2.63 2.87 2qr1G1 MET 74 HG3 -0.01 0.01 0.07 -0.04 2.56 2.58 2qr1G1 MET 74 HE3 -0.06 -0.03 -0.00 -0.04 2.10 1.96 2qr1G1 ALA 75 H 0.07 0.00 -0.34 -0.55 8.40 7.59 2qr1G1 ALA 75 HA 0.09 0.05 0.37 -0.75 4.34 4.10 2qr1G1 ALA 75 HB3 0.04 0.11 -0.19 -0.04 1.41 1.33 2qr1G1 ASP 76 H 0.03 0.51 -0.17 -0.55 8.40 8.22 2qr1G1 ASP 76 HA -0.12 0.13 0.36 -0.75 4.63 4.24 2qr1G1 ASP 76 HB2 -0.26 0.03 0.15 -0.04 2.71 2.58 2qr1G1 ASP 76 HB3 -0.33 -0.00 0.01 -0.04 2.70 2.34 2qr1G1 PHE 77 H 0.14 0.19 -0.14 -0.55 8.34 7.98 2qr1G1 PHE 77 HA 0.08 0.03 0.40 -0.75 4.62 4.39 2qr1G1 PHE 77 HB2 0.08 0.12 0.11 -0.04 3.15 3.42 2qr1G1 PHE 77 HB3 0.12 -0.02 -0.04 -0.04 3.06 3.08 2qr1G1 PHE 77 HD2 0.10 0.01 -0.02 -0.04 7.28 7.33 2qr1G1 PHE 77 HE2 0.11 -0.00 -0.13 -0.04 7.38 7.32 2qr1G1 PHE 77 HZ 0.10 0.01 -0.09 -0.04 7.32 7.30 2qr1G1 VAL 78 H 0.21 0.49 -0.06 -0.55 8.24 8.33 2qr1G1 VAL 78 HA 0.19 -0.02 0.42 -0.75 4.13 3.96 2qr1G1 VAL 78 HB 0.13 0.06 0.11 -0.04 2.12 2.37 2qr1G1 VAL 78 HG13 0.13 0.01 -0.12 -0.04 0.97 0.96 2qr1G1 VAL 78 HG23 0.14 0.01 -0.01 -0.04 0.95 1.05 2qr1G1 ASN 79 H 0.08 0.58 -0.26 -0.55 8.53 8.39 2qr1G1 ASN 79 HA 0.24 0.09 0.61 -0.75 4.76 4.94 2qr1G1 ASN 79 HB2 -0.08 0.11 0.16 -0.04 2.88 3.03 2qr1G1 ASN 79 HB3 -0.21 -0.02 0.04 -0.04 2.79 2.57 2qr1G1 ASN 79 HD21 0.05 0.38 0.17 -0.04 7.03 7.59 2qr1G1 ASN 79 HD22 -0.08 -0.05 -0.02 -0.04 7.74 7.56 2qr1G1 VAL 80 H 0.08 0.39 -0.07 -0.55 8.24 8.08 2qr1G1 VAL 80 HA 0.20 0.11 0.49 -0.75 4.13 4.17 2qr1G1 VAL 80 HB -0.00 0.05 0.09 -0.04 2.12 2.22 2qr1G1 VAL 80 HG13 0.11 0.01 0.05 -0.04 0.97 1.10 2qr1G1 VAL 80 HG23 0.33 -0.02 -0.00 -0.04 0.95 1.22 2qr1G1 ILE 81 H 0.23 0.50 -0.17 -0.55 8.25 8.26 2qr1G1 ILE 81 HA 0.31 -0.01 0.36 -0.75 4.18 4.08 2qr1G1 ILE 81 HB 0.22 0.13 0.16 -0.04 1.89 2.35 2qr1G1 ILE 81 HG12 0.25 -0.05 0.01 -0.04 1.49 1.66 2qr1G1 ILE 81 HG13 0.21 -0.03 0.02 -0.04 1.21 1.38 2qr1G1 ILE 81 HG23 0.22 -0.01 -0.15 -0.04 0.93 0.95 2qr1G1 ILE 81 HD13 0.26 0.01 -0.10 -0.04 0.88 1.01 2qr1G1 LYS 82 H 0.24 0.50 -0.09 -0.55 8.42 8.51 2qr1G1 LYS 82 HA 0.20 -0.04 0.37 -0.75 4.32 4.09 2qr1G1 LYS 82 HB2 0.21 0.21 0.21 -0.04 1.87 2.46 2qr1G1 LYS 82 HB3 0.29 0.12 0.08 -0.04 1.79 2.24 2qr1G1 LYS 82 HG2 0.12 -0.13 0.07 -0.04 1.46 1.48 2qr1G1 LYS 82 HG3 0.13 0.00 0.09 -0.04 1.46 1.64 2qr1G1 LYS 82 HD2 0.12 -0.09 -0.14 -0.04 1.69 1.55 2qr1G1 LYS 82 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 2qr1G1 LYS 82 HE2 0.06 0.32 0.09 -0.04 2.99 3.42 2qr1G1 LYS 82 HE3 0.28 -0.04 -0.08 -0.04 2.99 3.11 2qr1G1 TYR 83 H 0.40 0.41 -0.40 -0.55 8.29 8.15 2qr1G1 TYR 83 HA 0.13 0.04 0.30 -0.75 4.56 4.29 2qr1G1 TYR 83 HB2 0.21 0.07 0.11 -0.04 3.06 3.40 2qr1G1 TYR 83 HB3 0.13 0.12 0.20 -0.04 2.98 3.39 2qr1G1 TYR 83 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.02 2qr1G1 TYR 83 HE2 -0.18 -0.02 -0.05 -0.04 6.85 6.56 2qr1G1 TYR 84 H 0.40 0.55 -0.02 -0.55 8.29 8.67 2qr1G1 TYR 84 HA -0.24 -0.04 0.43 -0.75 4.56 3.95 2qr1G1 TYR 84 HB2 0.10 0.12 0.19 -0.04 3.06 3.43 2qr1G1 TYR 84 HB3 -0.08 -0.09 -0.02 -0.04 2.98 2.75 2qr1G1 TYR 84 HD2 0.08 0.19 -0.02 -0.04 7.15 7.35 2qr1G1 TYR 84 HE2 0.11 -0.03 -0.07 -0.04 6.85 6.83 2qr1G1 TYR 85 H 0.38 0.67 -0.09 -0.55 8.29 8.69 2qr1G1 TYR 85 HA -0.02 0.01 0.53 -0.75 4.56 4.33 2qr1G1 TYR 85 HB2 0.08 0.10 0.12 -0.04 3.06 3.31 2qr1G1 TYR 85 HB3 0.02 -0.03 -0.04 -0.04 2.98 2.89 2qr1G1 TYR 85 HD2 -0.12 0.14 -0.01 -0.04 7.15 7.11 2qr1G1 TYR 85 HE2 -0.56 -0.04 -0.02 -0.04 6.85 6.18 2qr1G1 GLN 86 H 0.11 0.68 -0.02 -0.55 8.47 8.69 2qr1G1 GLN 86 HA 0.04 0.01 0.53 -0.75 4.36 4.18 2qr1G1 GLN 86 HB2 0.06 0.15 0.10 -0.04 2.15 2.41 2qr1G1 GLN 86 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 2qr1G1 GLN 86 HG2 0.06 -0.07 0.02 -0.04 2.40 2.37 2qr1G1 GLN 86 HG3 0.08 0.02 0.01 -0.04 2.39 2.46 2qr1G1 GLN 86 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2qr1G1 GLN 86 HE22 0.02 -0.01 0.05 -0.04 7.69 7.71 2qr1G1 SER 87 H -0.15 0.16 -0.39 -0.55 8.46 7.53 2qr1G1 SER 87 HA -0.11 0.20 1.07 -0.75 4.49 4.90 2qr1G1 SER 87 HB2 -0.68 0.04 0.01 -0.04 3.95 3.28 2qr1G1 SER 87 HB3 -0.28 -0.11 -0.00 -0.04 3.93 3.50 2qr1G1 SER 88 H -0.16 0.58 0.19 -0.55 8.46 8.54 2qr1G1 SER 88 HA -0.04 0.06 0.75 -0.75 4.49 4.51 2qr1G1 SER 88 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 2qr1G1 SER 88 HB3 -0.01 0.16 0.16 -0.04 3.93 4.21 2qr1G1 SER 89 H -0.10 0.17 0.18 -0.55 8.46 8.17 2qr1G1 SER 89 HA -0.24 0.18 0.60 -0.75 4.49 4.28 2qr1G1 SER 89 HB2 -0.83 -0.04 0.07 -0.04 3.95 3.11 2qr1G1 SER 89 HB3 -0.38 -0.00 0.17 -0.04 3.93 3.67 2qr1G1 PHE 90 H -0.01 0.10 -0.61 -0.55 8.34 7.27 2qr1G1 PHE 90 HA -0.05 0.25 0.92 -0.75 4.62 4.99 2qr1G1 PHE 90 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 2qr1G1 PHE 90 HB3 -0.03 -0.06 -0.01 -0.04 3.06 2.92 2qr1G1 PHE 90 HD2 -0.03 -0.03 -0.01 -0.04 7.28 7.17 2qr1G1 PHE 90 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 2qr1G1 PHE 90 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 2qr1G1 PRO 91 HA -0.23 0.15 0.27 -0.51 4.44 4.13 2qr1G1 PRO 91 HB2 -0.04 -0.00 -0.00 -0.04 2.28 2.19 2qr1G1 PRO 91 HB3 -0.13 0.06 0.07 -0.04 2.02 1.98 2qr1G1 PRO 91 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 2qr1G1 PRO 91 HG3 -0.11 0.12 0.03 -0.04 2.03 2.03 2qr1G1 PRO 91 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 2qr1G1 PRO 91 HD3 -0.07 0.36 0.23 -0.04 3.65 4.12 2qr1G1 GLU 92 H 0.03 0.16 -0.15 -0.55 8.60 8.09 2qr1G1 GLU 92 HA -0.01 0.14 0.69 -0.75 4.29 4.36 2qr1G1 GLU 92 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 2qr1G1 GLU 92 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2qr1G1 GLU 92 HG2 0.02 0.02 -0.14 -0.04 2.34 2.21 2qr1G1 GLU 92 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 2qr1G1 ALA 93 H 0.03 0.49 -0.43 -0.55 8.40 7.94 2qr1G1 ALA 93 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2qr1G1 ALA 93 HB3 0.17 0.03 0.08 -0.04 1.41 1.64 2qr1G1 ILE 94 H -0.14 0.26 -0.25 -0.55 8.25 7.57 2qr1G1 ILE 94 HA -0.83 0.07 0.38 -0.75 4.18 3.05 2qr1G1 ILE 94 HB -0.18 0.06 0.08 -0.04 1.89 1.81 2qr1G1 ILE 94 HG12 0.07 0.03 0.01 -0.04 1.49 1.55 2qr1G1 ILE 94 HG13 -0.36 -0.06 -0.13 -0.04 1.21 0.63 2qr1G1 ILE 94 HG23 -0.03 0.06 -0.01 -0.04 0.93 0.91 2qr1G1 ILE 94 HD13 -0.30 -0.00 0.03 -0.04 0.88 0.56 2qr1G1 ALA 95 H -0.13 0.29 -0.42 -0.55 8.40 7.60 2qr1G1 ALA 95 HA -0.20 -0.03 0.32 -0.75 4.34 3.68 2qr1G1 ALA 95 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2qr1G1 GLU 96 H -0.14 0.38 -0.35 -0.55 8.60 7.94 2qr1G1 GLU 96 HA -0.09 -0.03 0.34 -0.75 4.29 3.75 2qr1G1 GLU 96 HB2 -0.05 0.14 0.16 -0.04 2.09 2.29 2qr1G1 GLU 96 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.90 2qr1G1 GLU 96 HG2 -0.15 -0.05 -0.04 -0.04 2.34 2.06 2qr1G1 GLU 96 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 2qr1G1 ILE 97 H -0.27 0.54 -0.37 -0.55 8.25 7.61 2qr1G1 ILE 97 HA 0.25 0.00 0.33 -0.75 4.18 4.00 2qr1G1 ILE 97 HB -0.33 0.00 0.12 -0.04 1.89 1.64 2qr1G1 ILE 97 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 2qr1G1 ILE 97 HG13 -0.38 0.28 0.12 -0.04 1.21 1.19 2qr1G1 ILE 97 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.97 2qr1G1 ILE 97 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 2qr1G1 ASP 98 H 0.05 0.30 -0.03 -0.55 8.40 8.17 2qr1G1 ASP 98 HA 0.20 -0.11 0.30 -0.75 4.63 4.27 2qr1G1 ASP 98 HB2 0.09 0.12 0.07 -0.04 2.71 2.95 2qr1G1 ASP 98 HB3 0.08 -0.04 0.04 -0.04 2.70 2.74 2qr1G1 LYS 99 H -0.03 0.45 -0.35 -0.55 8.42 7.93 2qr1G1 LYS 99 HA 0.09 0.03 0.64 -0.75 4.32 4.33 2qr1G1 LYS 99 HB2 -0.06 -0.07 0.13 -0.04 1.87 1.82 2qr1G1 LYS 99 HB3 -0.06 -0.06 0.10 -0.04 1.79 1.72 2qr1G1 LYS 99 HG2 -0.21 -0.09 0.08 -0.04 1.46 1.20 2qr1G1 LYS 99 HG3 -0.33 0.46 0.16 -0.04 1.46 1.70 2qr1G1 LYS 99 HD2 -0.84 -0.05 -0.24 -0.04 1.69 0.52 2qr1G1 LYS 99 HD3 -0.30 -0.07 -0.04 -0.04 1.68 1.24 2qr1G1 LYS 99 HE2 -0.35 -0.00 -0.00 -0.04 2.99 2.60 2qr1G1 LYS 99 HE3 -1.29 0.00 -0.06 -0.04 2.99 1.60 2qr1G1 PHE 100 H 0.17 0.96 0.08 -0.55 8.34 9.00 2qr1G1 PHE 100 HA 0.04 0.02 0.43 -0.75 4.62 4.36 2qr1G1 PHE 100 HB2 0.05 0.12 0.11 -0.04 3.15 3.40 2qr1G1 PHE 100 HB3 0.01 -0.05 -0.14 -0.04 3.06 2.84 2qr1G1 PHE 100 HD2 0.01 -0.07 0.02 -0.04 7.28 7.20 2qr1G1 PHE 100 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 2qr1G1 PHE 100 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 2qr1G1 ARG 101 H 0.09 0.12 0.24 -0.55 8.46 8.35 2qr1G1 ARG 101 HA -0.13 0.20 0.78 -0.75 4.34 4.43 2qr1G1 ARG 101 HB2 -0.13 -0.14 0.13 -0.04 1.90 1.72 2qr1G1 ARG 101 HB3 -0.20 0.09 0.01 -0.04 1.80 1.66 2qr1G1 ARG 101 HG2 -1.21 0.03 -0.04 -0.04 1.67 0.41 2qr1G1 ARG 101 HG3 -0.51 0.02 0.07 -0.04 1.67 1.21 2qr1G1 ARG 101 HD2 -0.22 -0.06 0.06 -0.04 3.22 2.95 2qr1G1 ARG 101 HD3 -0.30 0.10 0.12 -0.04 3.22 3.09 2qr1G1 LEU 102 H -0.01 0.72 0.08 -0.55 8.37 8.61 2qr1G1 LEU 102 HA -0.02 -0.01 0.27 -0.75 4.35 3.84 2qr1G1 LEU 102 HB2 0.03 0.17 0.12 -0.04 1.64 1.91 2qr1G1 LEU 102 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2qr1G1 LEU 102 HG 0.07 -0.03 -0.05 -0.04 1.64 1.58 2qr1G1 LEU 102 HD13 0.13 -0.00 -0.12 -0.04 0.93 0.90 2qr1G1 LEU 102 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 2qr1G1 LEU 103 H -0.06 0.33 -0.23 -0.55 8.37 7.86 2qr1G1 LEU 103 HA -0.10 0.09 0.45 -0.75 4.35 4.04 2qr1G1 LEU 103 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.55 2qr1G1 LEU 103 HB3 -0.07 -0.04 0.00 -0.04 1.64 1.50 2qr1G1 LEU 103 HG -0.07 0.02 -0.18 -0.04 1.64 1.36 2qr1G1 LEU 103 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 2qr1G1 LEU 103 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2qr1G1 GLY 104 H -0.05 0.43 -0.12 -0.55 8.43 8.14 2qr1G1 GLY 104 HA2 -0.12 0.10 0.59 -0.51 4.01 4.07 2qr1G1 GLY 104 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2qr1G1 LEU 105 H -0.19 0.37 -0.18 -0.55 8.37 7.82 2qr1G1 LEU 105 HA -0.61 0.11 0.70 -0.75 4.35 3.79 2qr1G1 LEU 105 HB2 -0.14 -0.01 -0.04 -0.04 1.64 1.41 2qr1G1 LEU 105 HB3 -0.19 0.11 0.07 -0.04 1.64 1.59 2qr1G1 LEU 105 HG -0.27 -0.00 -0.09 -0.04 1.64 1.24 2qr1G1 LEU 105 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.75 2qr1G1 LEU 105 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.26 2qr1G1 ARG 106 H -0.18 0.56 -0.08 -0.55 8.46 8.20 2qr1G1 ARG 106 HA -0.19 0.02 0.38 -0.75 4.34 3.80 2qr1G1 ARG 106 HB2 -0.14 0.10 0.17 -0.04 1.90 1.98 2qr1G1 ARG 106 HB3 -0.14 0.02 -0.00 -0.04 1.80 1.64 2qr1G1 ARG 106 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.48 2qr1G1 ARG 106 HG3 -0.13 0.04 0.04 -0.04 1.67 1.57 2qr1G1 ARG 106 HD2 -0.12 -0.09 -0.04 -0.04 3.22 2.93 2qr1G1 ARG 106 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.03 2qr1G1 GLU 107 H -0.20 0.19 -0.40 -0.55 8.60 7.64 2qr1G1 GLU 107 HA -0.13 0.10 0.63 -0.75 4.29 4.14 2qr1G1 GLU 107 HB2 -0.14 0.01 0.15 -0.04 2.09 2.07 2qr1G1 GLU 107 HB3 -0.10 -0.00 0.00 -0.04 1.99 1.85 2qr1G1 GLU 107 HG2 -0.09 0.15 0.06 -0.04 2.34 2.42 2qr1G1 GLU 107 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 2qr1G1 VAL 108 H -0.32 0.39 -0.20 -0.55 8.24 7.56 2qr1G1 VAL 108 HA -0.18 0.02 0.34 -0.75 4.13 3.56 2qr1G1 VAL 108 HB -0.33 0.10 0.19 -0.04 2.12 2.04 2qr1G1 VAL 108 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.67 2qr1G1 VAL 108 HG23 -0.29 0.03 0.08 -0.04 0.95 0.73 2qr1G1 GLU 109 H -0.24 0.54 -0.19 -0.55 8.60 8.16 2qr1G1 GLU 109 HA -0.31 0.03 0.35 -0.75 4.29 3.61 2qr1G1 GLU 109 HB2 -0.21 0.06 0.04 -0.04 2.09 1.94 2qr1G1 GLU 109 HB3 -0.25 -0.02 -0.18 -0.04 1.99 1.50 2qr1G1 GLU 109 HG2 -0.26 0.00 -0.04 -0.04 2.34 2.00 2qr1G1 GLU 109 HG3 -0.22 0.02 -0.02 -0.04 2.34 2.08 2qr1G1 ARG 110 H -0.17 0.53 -0.24 -0.55 8.46 8.03 2qr1G1 ARG 110 HA -0.12 0.03 0.39 -0.75 4.34 3.88 2qr1G1 ARG 110 HB2 -0.12 0.20 0.24 -0.04 1.90 2.19 2qr1G1 ARG 110 HB3 -0.10 -0.01 0.14 -0.04 1.80 1.79 2qr1G1 ARG 110 HG2 -0.07 -0.06 -0.02 -0.04 1.67 1.49 2qr1G1 ARG 110 HG3 -0.07 0.03 0.01 -0.04 1.67 1.60 2qr1G1 ARG 110 HD2 -0.07 0.10 -0.03 -0.04 3.22 3.18 2qr1G1 ARG 110 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 2qr1G1 LYS 111 H -0.13 0.74 -0.04 -0.55 8.42 8.43 2qr1G1 LYS 111 HA -0.08 -0.01 0.33 -0.75 4.32 3.81 2qr1G1 LYS 111 HB2 -0.07 -0.09 0.08 -0.04 1.87 1.75 2qr1G1 LYS 111 HB3 -0.11 0.11 0.12 -0.04 1.79 1.87 2qr1G1 LYS 111 HG2 -0.13 0.00 -0.07 -0.04 1.46 1.23 2qr1G1 LYS 111 HG3 -0.10 0.04 -0.31 -0.04 1.46 1.04 2qr1G1 LYS 111 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2qr1G1 LYS 111 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 2qr1G1 LYS 111 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2qr1G1 LYS 111 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2qr1G1 ILE 112 H -0.22 0.25 -0.67 -0.55 8.25 7.07 2qr1G1 ILE 112 HA -0.18 0.08 0.49 -0.75 4.18 3.82 2qr1G1 ILE 112 HB -0.43 0.34 0.09 -0.04 1.89 1.85 2qr1G1 ILE 112 HG12 -1.94 -0.08 -0.02 -0.04 1.49 -0.59 2qr1G1 ILE 112 HG13 -0.69 0.02 0.06 -0.04 1.21 0.56 2qr1G1 ILE 112 HG23 -0.44 -0.03 -0.03 -0.04 0.93 0.39 2qr1G1 ILE 112 HD13 -0.52 -0.00 -0.12 -0.04 0.88 0.20 2qr1G1 GLY 113 H -0.13 0.48 -0.19 -0.55 8.43 8.05 2qr1G1 GLY 113 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2qr1G1 GLY 113 HA3 0.15 0.12 0.70 -0.51 4.01 4.47 2qr1G1 ALA 114 H -0.43 0.31 -0.12 -0.55 8.40 7.61 2qr1G1 ALA 114 HA -0.61 0.07 0.02 -0.75 4.34 3.07 2qr1G1 ALA 114 HB3 -1.01 -0.03 0.01 -0.04 1.41 0.34 2qr1G1 ILE 115 H -0.15 0.23 -0.53 -0.55 8.25 7.25 2qr1G1 ILE 115 HA -0.07 0.16 0.97 -0.75 4.18 4.49 2qr1G1 ILE 115 HB -0.14 -0.11 -0.26 -0.04 1.89 1.34 2qr1G1 ILE 115 HG12 -0.07 -0.00 0.06 -0.04 1.49 1.44 2qr1G1 ILE 115 HG13 -0.13 0.04 -0.23 -0.04 1.21 0.86 2qr1G1 ILE 115 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.65 2qr1G1 ILE 115 HD13 -0.11 -0.03 -0.04 -0.04 0.88 0.66 2qr1G1 PRO 116 HA 0.00 0.12 0.56 -0.51 4.44 4.61 2qr1G1 PRO 116 HB2 0.02 0.07 0.02 -0.04 2.28 2.36 2qr1G1 PRO 116 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 2qr1G1 PRO 116 HG2 0.03 -0.06 0.11 -0.04 2.03 2.06 2qr1G1 PRO 116 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2qr1G1 PRO 116 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 2qr1G1 PRO 116 HD3 -0.01 0.22 0.11 -0.04 3.65 3.93 2qr1G1 PRO 117 HA -0.02 0.11 0.31 -0.51 4.44 4.33 2qr1G1 PRO 117 HB2 0.00 -0.08 0.10 -0.04 2.28 2.26 2qr1G1 PRO 117 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2qr1G1 PRO 117 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 2qr1G1 PRO 117 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 2qr1G1 PRO 117 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2qr1G1 PRO 117 HD3 0.01 0.21 0.28 -0.04 3.65 4.10 2qr1G1 GLU 118 H 0.02 0.09 0.07 -0.55 8.60 8.23 2qr1G1 GLU 118 HA 0.01 0.23 0.73 -0.75 4.29 4.51 2qr1G1 GLU 118 HB2 0.05 -0.10 0.01 -0.04 2.09 2.01 2qr1G1 GLU 118 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 2qr1G1 GLU 118 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 2qr1G1 GLU 118 HG3 0.02 -0.08 0.01 -0.04 2.34 2.26 2qr1G1 THR 119 H 0.08 0.17 -0.00 -0.55 8.28 7.98 2qr1G1 THR 119 HA 0.08 0.13 -0.30 -0.75 4.39 3.55 2qr1G1 THR 119 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 2qr1G1 THR 119 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 2qr1G1 ILE 120 H 0.13 0.13 0.16 -0.55 8.25 8.11 2qr1G1 ILE 120 HA 0.21 0.03 0.05 -0.75 4.18 3.72 2qr1G1 ILE 120 HB 0.09 -0.03 0.09 -0.04 1.89 2.00 2qr1G1 ILE 120 HG12 0.06 0.04 0.07 -0.04 1.49 1.61 2qr1G1 ILE 120 HG13 0.08 0.03 0.18 -0.04 1.21 1.45 2qr1G1 ILE 120 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 2qr1G1 ILE 120 HD13 0.07 -0.01 0.10 -0.04 0.88 1.00 2qr1G1 TYR 121 H 0.06 0.30 0.26 -0.55 8.29 8.36 2qr1G1 TYR 121 HA -0.09 0.15 0.64 -0.75 4.56 4.50 2qr1G1 TYR 121 HB2 -0.22 -0.03 0.06 -0.04 3.06 2.83 2qr1G1 TYR 121 HB3 -0.14 0.13 -0.45 -0.04 2.98 2.47 2qr1G1 TYR 121 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.02 2qr1G1 TYR 121 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.71 2qr1G1 VAL 122 H -0.09 0.49 0.33 -0.55 8.24 8.43 2qr1G1 VAL 122 HA -0.47 0.16 0.81 -0.75 4.13 3.87 2qr1G1 VAL 122 HB -0.09 -0.02 0.05 -0.04 2.12 2.02 2qr1G1 VAL 122 HG13 -0.11 -0.00 -0.34 -0.04 0.97 0.47 2qr1G1 VAL 122 HG23 -0.07 0.00 -0.28 -0.04 0.95 0.57 2qr1G1 HIS 123 H -0.18 0.12 0.17 -0.55 8.41 7.98 2qr1G1 HIS 123 HA -0.14 0.38 0.72 -0.75 4.63 4.83 2qr1G1 HIS 123 HB2 -0.50 0.07 0.19 -0.04 3.26 2.99 2qr1G1 HIS 123 HB3 -1.17 -0.09 0.16 -0.04 3.20 2.07 2qr1G1 HIS 123 HD2 -0.11 0.05 0.11 -0.04 6.97 6.97 2qr1G1 HIS 123 HE1 -0.08 0.06 0.03 -0.04 7.75 7.71 2qr1G1 PRO 124 HA -0.03 0.09 0.41 -0.51 4.44 4.40 2qr1G1 PRO 124 HB2 -0.03 0.06 -0.08 -0.04 2.28 2.19 2qr1G1 PRO 124 HB3 -0.00 0.06 0.01 -0.04 2.02 2.05 2qr1G1 PRO 124 HG2 -0.16 0.07 -0.06 -0.04 2.03 1.84 2qr1G1 PRO 124 HG3 -0.11 0.00 -0.14 -0.04 2.03 1.74 2qr1G1 PRO 124 HD2 -0.82 0.05 0.10 -0.04 3.68 2.97 2qr1G1 PRO 124 HD3 -0.32 0.33 0.00 -0.04 3.65 3.62 2qr1G1 MET 125 H 0.40 0.07 -0.27 -0.55 8.47 8.11 2qr1G1 MET 125 HA 0.07 0.16 0.82 -0.75 4.52 4.82 2qr1G1 MET 125 HB2 0.19 -0.02 0.03 -0.04 2.15 2.30 2qr1G1 MET 125 HB3 0.04 0.05 0.14 -0.04 2.03 2.22 2qr1G1 MET 125 HG2 0.06 -0.05 -0.03 -0.04 2.63 2.57 2qr1G1 MET 125 HG3 -0.02 0.03 0.01 -0.04 2.56 2.54 2qr1G1 MET 125 HE3 -0.19 0.01 0.03 -0.04 2.10 1.92 2qr1G1 HIS 126 H 0.12 0.19 -0.31 -0.55 8.41 7.87 2qr1G1 HIS 126 HA -0.03 0.18 0.81 -0.75 4.63 4.84 2qr1G1 HIS 126 HB2 -0.00 0.13 0.12 -0.04 3.26 3.47 2qr1G1 HIS 126 HB3 -0.04 -0.09 0.20 -0.04 3.20 3.23 2qr1G1 HIS 126 HD2 -0.14 0.05 -0.26 -0.04 6.97 6.58 2qr1G1 HIS 126 HE1 -0.08 0.03 0.05 -0.04 7.75 7.70 2qr1G1 SER 127 H 0.03 0.06 0.17 -0.55 8.46 8.17 2qr1G1 SER 127 HA -0.01 0.33 0.40 -0.75 4.49 4.46 2qr1G1 SER 127 HB2 -0.04 0.09 0.19 -0.04 3.95 4.15 2qr1G1 SER 127 HB3 -0.03 -0.19 0.18 -0.04 3.93 3.84 2qr1G1 LEU 128 H -0.04 1.01 0.34 -0.55 8.37 9.14 2qr1G1 LEU 128 HA -0.04 -0.05 0.34 -0.75 4.35 3.84 2qr1G1 LEU 128 HB2 -0.07 0.02 -0.36 -0.04 1.64 1.18 2qr1G1 LEU 128 HB3 -0.05 0.38 0.05 -0.04 1.64 1.97 2qr1G1 LEU 128 HG -0.00 -0.06 -0.22 -0.04 1.64 1.31 2qr1G1 LEU 128 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 2qr1G1 LEU 128 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 2qr1G1 MET 129 H -0.04 0.29 -0.22 -0.55 8.47 7.95 2qr1G1 MET 129 HA -0.04 0.06 0.37 -0.75 4.52 4.15 2qr1G1 MET 129 HB2 -0.04 0.08 -0.01 -0.04 2.15 2.14 2qr1G1 MET 129 HB3 -0.04 -0.03 0.01 -0.04 2.03 1.93 2qr1G1 MET 129 HG2 -0.05 0.04 -0.03 -0.04 2.63 2.55 2qr1G1 MET 129 HG3 -0.06 -0.06 -0.16 -0.04 2.56 2.24 2qr1G1 MET 129 HE3 -0.06 0.05 0.02 -0.04 2.10 2.07 2qr1G1 ASP 130 H -0.02 0.23 -0.37 -0.55 8.40 7.69 2qr1G1 ASP 130 HA -0.03 0.00 0.31 -0.75 4.63 4.17 2qr1G1 ASP 130 HB2 0.01 0.35 0.09 -0.04 2.71 3.12 2qr1G1 ASP 130 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.59 2qr1G1 ALA 131 H -0.03 0.31 -0.30 -0.55 8.40 7.83 2qr1G1 ALA 131 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 2qr1G1 ALA 131 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 2qr1G1 CYS 132 H -0.03 0.43 -0.23 -0.55 8.50 8.12 2qr1G1 CYS 132 HA -0.02 0.02 0.30 -0.75 4.58 4.13 2qr1G1 CYS 132 HB2 -0.07 0.08 0.09 -0.04 2.97 3.03 2qr1G1 CYS 132 HB3 -0.06 -0.02 -0.10 -0.04 2.97 2.75 2qr1G1 LEU 133 H -0.05 0.61 -0.03 -0.55 8.37 8.35 2qr1G1 LEU 133 HA -0.05 0.05 0.29 -0.75 4.35 3.89 2qr1G1 LEU 133 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 2qr1G1 LEU 133 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 2qr1G1 LEU 133 HG -0.06 0.19 -0.06 -0.04 1.64 1.67 2qr1G1 LEU 133 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2qr1G1 LEU 133 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.64 2qr1G1 ALA 134 H -0.02 0.42 -0.35 -0.55 8.40 7.90 2qr1G1 ALA 134 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 2qr1G1 ALA 134 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2qr1G1 MET 135 H 0.00 0.48 -0.07 -0.55 8.47 8.34 2qr1G1 MET 135 HA 0.02 -0.10 0.38 -0.75 4.52 4.06 2qr1G1 MET 135 HB2 0.00 0.07 0.08 -0.04 2.15 2.27 2qr1G1 MET 135 HB3 0.02 0.02 0.01 -0.04 2.03 2.04 2qr1G1 MET 135 HG2 0.01 -0.07 -0.25 -0.04 2.63 2.28 2qr1G1 MET 135 HG3 -0.00 0.06 -0.10 -0.04 2.56 2.48 2qr1G1 MET 135 HE3 0.00 0.00 -0.24 -0.04 2.10 1.82 2qr1G1 SER 136 H 0.03 0.13 -0.78 -0.55 8.46 7.29 2qr1G1 SER 136 HA 0.07 0.10 0.90 -0.75 4.49 4.80 2qr1G1 SER 136 HB2 0.12 -0.13 0.03 -0.04 3.95 3.93 2qr1G1 SER 136 HB3 0.04 0.06 -0.08 -0.04 3.93 3.92 2qr1G1 LYS 137 H 0.05 0.26 0.09 -0.55 8.42 8.27 2qr1G1 LYS 137 HA 0.07 -0.00 0.62 -0.75 4.32 4.25 2qr1G1 LYS 137 HB2 0.05 0.25 0.22 -0.04 1.87 2.34 2qr1G1 LYS 137 HB3 0.04 -0.14 0.18 -0.04 1.79 1.83 2qr1G1 LYS 137 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.37 2qr1G1 LYS 137 HG3 0.06 -0.00 0.06 -0.04 1.46 1.54 2qr1G1 LYS 137 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 2qr1G1 LYS 137 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 2qr1G1 LYS 137 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 2qr1G1 LYS 137 HE3 0.05 0.09 -0.15 -0.04 2.99 2.93 2qr1G1 SER 138 H 0.04 0.28 0.21 -0.55 8.46 8.45 2qr1G1 SER 138 HA 0.04 0.11 0.68 -0.75 4.49 4.58 2qr1G1 SER 138 HB2 0.04 -0.06 0.08 -0.04 3.95 3.97 2qr1G1 SER 138 HB3 0.04 -0.00 0.15 -0.04 3.93 4.07 2qr1G1 ARG 139 H 0.05 0.12 -0.03 -0.55 8.46 8.04 2qr1G1 ARG 139 HA 0.05 0.38 0.69 -0.75 4.34 4.70 2qr1G1 ARG 139 HB2 0.05 0.08 0.04 -0.04 1.90 2.02 2qr1G1 ARG 139 HB3 0.05 -0.03 0.14 -0.04 1.80 1.91 2qr1G1 ARG 139 HG2 0.04 0.11 0.14 -0.04 1.67 1.92 2qr1G1 ARG 139 HG3 0.04 -0.09 0.22 -0.04 1.67 1.79 2qr1G1 ARG 139 HD2 0.05 0.04 0.06 -0.04 3.22 3.32 2qr1G1 ARG 139 HD3 0.03 -0.10 0.09 -0.04 3.22 3.19 2qr1G1 ALA 140 H 0.04 0.12 -0.72 -0.55 8.40 7.29 2qr1G1 ALA 140 HA 0.03 0.03 0.53 -0.75 4.34 4.18 2qr1G1 ALA 140 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 2qr1G1 ARG 141 H 0.02 0.41 0.19 -0.55 8.46 8.52 2qr1G1 ARG 141 HA 0.02 0.24 0.85 -0.75 4.34 4.69 2qr1G1 ARG 141 HB2 -0.00 -0.12 0.12 -0.04 1.90 1.86 2qr1G1 ARG 141 HB3 0.00 -0.16 0.23 -0.04 1.80 1.83 2qr1G1 ARG 141 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 2qr1G1 ARG 141 HG3 0.02 0.25 -0.00 -0.04 1.67 1.90 2qr1G1 ARG 141 HD2 0.00 -0.06 0.10 -0.04 3.22 3.22 2qr1G1 ARG 141 HD3 -0.01 -0.15 0.08 -0.04 3.22 3.11 2qr1G1 ARG 142 H 0.02 0.18 -0.05 -0.55 8.46 8.06 2qr1G1 ARG 142 HA 0.00 0.19 0.38 -0.75 4.34 4.16 2qr1G1 ARG 142 HB2 0.00 -0.00 -0.17 -0.04 1.90 1.69 2qr1G1 ARG 142 HB3 0.00 -0.05 0.11 -0.04 1.80 1.82 2qr1G1 ARG 142 HG2 0.00 -0.09 -0.38 -0.04 1.67 1.16 2qr1G1 ARG 142 HG3 0.02 -0.06 -0.18 -0.04 1.67 1.40 2qr1G1 ARG 142 HD2 0.01 0.18 -0.16 -0.04 3.22 3.21 2qr1G1 ARG 142 HD3 0.01 -0.03 -0.22 -0.04 3.22 2.94 2qr1G1 ILE 143 H -0.01 0.62 0.21 -0.55 8.25 8.52 2qr1G1 ILE 143 HA 0.01 0.20 0.88 -0.75 4.18 4.52 2qr1G1 ILE 143 HB 0.00 0.03 -0.36 -0.04 1.89 1.52 2qr1G1 ILE 143 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.56 2qr1G1 ILE 143 HG13 0.02 0.02 -0.08 -0.04 1.21 1.13 2qr1G1 ILE 143 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 2qr1G1 ILE 143 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 2qr1G1 PRO 144 HA -0.08 0.17 0.86 -0.51 4.44 4.88 2qr1G1 PRO 144 HB2 -0.47 0.00 -0.06 -0.04 2.28 1.70 2qr1G1 PRO 144 HB3 -0.23 -0.02 0.07 -0.04 2.02 1.80 2qr1G1 PRO 144 HG2 -0.15 0.02 0.29 -0.04 2.03 2.15 2qr1G1 PRO 144 HG3 -0.22 0.01 0.08 -0.04 2.03 1.85 2qr1G1 PRO 144 HD2 0.02 0.18 0.26 -0.04 3.68 4.10 2qr1G1 PRO 144 HD3 0.04 0.06 0.13 -0.04 3.65 3.85 2qr1G1 LEU 145 H -0.08 0.89 0.43 -0.55 8.37 9.06 2qr1G1 LEU 145 HA -0.07 0.25 0.90 -0.75 4.35 4.68 2qr1G1 LEU 145 HB2 -0.05 -0.21 0.26 -0.04 1.64 1.60 2qr1G1 LEU 145 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.54 2qr1G1 LEU 145 HG -0.07 0.00 -0.20 -0.04 1.64 1.33 2qr1G1 LEU 145 HD13 -0.07 -0.00 -0.17 -0.04 0.93 0.65 2qr1G1 LEU 145 HD23 -0.07 0.01 -0.26 -0.04 0.89 0.53 2qr1G1 ILE 146 H -0.03 0.66 0.25 -0.55 8.25 8.57 2qr1G1 ILE 146 HA -0.07 0.19 0.94 -0.75 4.18 4.48 2qr1G1 ILE 146 HB 0.20 0.01 -0.02 -0.04 1.89 2.04 2qr1G1 ILE 146 HG12 -0.17 -0.01 -0.37 -0.04 1.49 0.90 2qr1G1 ILE 146 HG13 -0.44 0.05 -0.13 -0.04 1.21 0.65 2qr1G1 ILE 146 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.66 2qr1G1 ILE 146 HD13 -0.45 0.01 -0.19 -0.04 0.88 0.20 2qr1G1 ASP 147 H -0.07 0.57 0.34 -0.55 8.40 8.70 2qr1G1 ASP 147 HA -0.22 0.14 0.83 -0.75 4.63 4.62 2qr1G1 ASP 147 HB2 -0.27 -0.00 0.03 -0.04 2.71 2.43 2qr1G1 ASP 147 HB3 -0.10 0.02 0.02 -0.04 2.70 2.60 2qr1G1 VAL 148 H 0.04 0.21 0.15 -0.55 8.24 8.09 2qr1G1 VAL 148 HA 0.04 0.23 1.11 -0.75 4.13 4.77 2qr1G1 VAL 148 HB 0.06 -0.05 0.00 -0.04 2.12 2.09 2qr1G1 VAL 148 HG13 0.04 0.02 -0.26 -0.04 0.97 0.74 2qr1G1 VAL 148 HG23 0.06 0.00 -0.24 -0.04 0.95 0.73 2qr1G1 ASP 149 H 0.05 0.56 0.12 -0.55 8.40 8.58 2qr1G1 ASP 149 HA 0.02 0.06 0.66 -0.75 4.63 4.62 2qr1G1 ASP 149 HB2 0.03 0.07 0.05 -0.04 2.71 2.81 2qr1G1 ASP 149 HB3 0.04 0.04 0.18 -0.04 2.70 2.93 2qr1G1 GLY 150 H 0.03 0.24 0.21 -0.55 8.43 8.36 2qr1G1 GLY 150 HA2 0.03 0.11 0.31 -0.51 4.01 3.95 2qr1G1 GLY 150 HA3 0.02 0.08 0.31 -0.51 4.01 3.92 2qr1G1 GLU 151 H 0.02 0.01 -0.28 -0.55 8.60 7.80 2qr1G1 GLU 151 HA 0.01 0.16 0.64 -0.75 4.29 4.35 2qr1G1 GLU 151 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2qr1G1 GLU 151 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 2qr1G1 GLU 151 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 2qr1G1 GLU 151 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 2qr1G1 THR 152 H 0.03 0.13 -0.17 -0.55 8.28 7.72 2qr1G1 THR 152 HA 0.02 0.29 1.00 -0.75 4.39 4.95 2qr1G1 THR 152 HB 0.04 0.05 0.10 -0.04 4.32 4.47 2qr1G1 THR 152 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2qr1G1 GLY 153 H 0.03 0.62 0.25 -0.55 8.43 8.78 2qr1G1 GLY 153 HA2 0.03 -0.04 0.27 -0.51 4.01 3.76 2qr1G1 GLY 153 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 2qr1G1 SER 154 H 0.06 -0.09 -0.59 -0.55 8.46 7.28 2qr1G1 SER 154 HA 0.08 0.24 0.58 -0.75 4.49 4.63 2qr1G1 SER 154 HB2 0.19 0.06 0.16 -0.04 3.95 4.32 2qr1G1 SER 154 HB3 0.10 -0.08 0.06 -0.04 3.93 3.98 2qr1G1 GLU 155 H 0.21 0.50 0.34 -0.55 8.60 9.11 2qr1G1 GLU 155 HA 0.09 0.15 0.73 -0.75 4.29 4.50 2qr1G1 GLU 155 HB2 0.20 -0.03 0.23 -0.04 2.09 2.45 2qr1G1 GLU 155 HB3 0.17 -0.07 -0.01 -0.04 1.99 2.04 2qr1G1 GLU 155 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2qr1G1 GLU 155 HG3 0.04 0.13 0.00 -0.04 2.34 2.47 2qr1G1 MET 156 H 0.06 0.97 0.31 -0.55 8.47 9.26 2qr1G1 MET 156 HA 0.02 0.19 0.94 -0.75 4.52 4.92 2qr1G1 MET 156 HB2 0.01 -0.01 -0.18 -0.04 2.15 1.93 2qr1G1 MET 156 HB3 -0.01 -0.12 0.01 -0.04 2.03 1.86 2qr1G1 MET 156 HG2 -0.03 0.00 -0.30 -0.04 2.63 2.26 2qr1G1 MET 156 HG3 -0.04 0.07 -0.10 -0.04 2.56 2.44 2qr1G1 MET 156 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 2qr1G1 ILE 157 H 0.01 0.19 -0.01 -0.55 8.25 7.89 2qr1G1 ILE 157 HA -0.02 0.09 0.65 -0.75 4.18 4.15 2qr1G1 ILE 157 HB 0.00 0.02 0.08 -0.04 1.89 1.95 2qr1G1 ILE 157 HG12 0.23 -0.00 -0.06 -0.04 1.49 1.62 2qr1G1 ILE 157 HG13 0.27 -0.07 -0.09 -0.04 1.21 1.28 2qr1G1 ILE 157 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 2qr1G1 ILE 157 HD13 0.42 0.00 -0.13 -0.04 0.88 1.14 2qr1G1 VAL 158 H -0.03 0.63 0.49 -0.55 8.24 8.78 2qr1G1 VAL 158 HA 0.05 0.10 0.54 -0.75 4.13 4.07 2qr1G1 VAL 158 HB -0.01 0.01 0.14 -0.04 2.12 2.22 2qr1G1 VAL 158 HG13 0.15 -0.01 -0.14 -0.04 0.97 0.93 2qr1G1 VAL 158 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 2qr1G1 SER 159 H -0.01 0.28 0.29 -0.55 8.46 8.47 2qr1G1 SER 159 HA 0.04 0.14 0.38 -0.75 4.49 4.30 2qr1G1 SER 159 HB2 -0.10 0.17 -0.22 -0.04 3.95 3.76 2qr1G1 SER 159 HB3 -0.13 -0.07 -0.15 -0.04 3.93 3.55 2qr1G1 VAL 160 H -0.06 0.31 0.16 -0.55 8.24 8.11 2qr1G1 VAL 160 HA -0.04 0.21 0.88 -0.75 4.13 4.42 2qr1G1 VAL 160 HB -0.02 0.02 0.05 -0.04 2.12 2.13 2qr1G1 VAL 160 HG13 -0.01 -0.03 -0.39 -0.04 0.97 0.51 2qr1G1 VAL 160 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2qr1G1 LEU 161 H -0.05 0.82 0.25 -0.55 8.37 8.85 2qr1G1 LEU 161 HA -0.08 0.14 0.79 -0.75 4.35 4.45 2qr1G1 LEU 161 HB2 -0.07 0.03 0.03 -0.04 1.64 1.58 2qr1G1 LEU 161 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2qr1G1 LEU 161 HG -0.09 0.04 -0.10 -0.04 1.64 1.45 2qr1G1 LEU 161 HD13 -0.16 0.02 -0.10 -0.04 0.93 0.65 2qr1G1 LEU 161 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2qr1G1 THR 162 H -0.02 0.17 0.16 -0.55 8.28 8.04 2qr1G1 THR 162 HA 0.01 0.24 0.98 -0.75 4.39 4.87 2qr1G1 THR 162 HB 0.07 -0.02 0.17 -0.04 4.32 4.50 2qr1G1 THR 162 HG23 0.02 0.04 -0.02 -0.04 1.22 1.23 2qr1G1 GLN 163 H 0.03 0.58 0.22 -0.55 8.47 8.76 2qr1G1 GLN 163 HA 0.02 0.12 0.46 -0.75 4.36 4.20 2qr1G1 GLN 163 HB2 0.06 -0.08 0.09 -0.04 2.15 2.18 2qr1G1 GLN 163 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 2qr1G1 GLN 163 HG2 0.02 0.07 0.01 -0.04 2.40 2.45 2qr1G1 GLN 163 HG3 0.03 0.29 0.28 -0.04 2.39 2.94 2qr1G1 GLN 163 HE21 0.02 -0.12 0.05 -0.04 6.97 6.88 2qr1G1 GLN 163 HE22 0.03 -0.05 0.08 -0.04 7.69 7.71 2qr1G1 TYR 164 H 0.18 0.13 -0.02 -0.55 8.29 8.03 2qr1G1 TYR 164 HA -0.01 0.08 0.42 -0.75 4.56 4.29 2qr1G1 TYR 164 HB2 0.13 0.03 0.14 -0.04 3.06 3.32 2qr1G1 TYR 164 HB3 0.07 -0.05 0.07 -0.04 2.98 3.03 2qr1G1 TYR 164 HD2 -0.04 -0.02 -0.00 -0.04 7.15 7.05 2qr1G1 TYR 164 HE2 -0.08 0.04 0.05 -0.04 6.85 6.82 2qr1G1 ARG 165 H 0.03 0.07 -0.37 -0.55 8.46 7.65 2qr1G1 ARG 165 HA -0.30 0.12 0.39 -0.75 4.34 3.79 2qr1G1 ARG 165 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.85 2qr1G1 ARG 165 HB3 -0.08 0.11 0.10 -0.04 1.80 1.89 2qr1G1 ARG 165 HG2 0.13 -0.06 -0.10 -0.04 1.67 1.61 2qr1G1 ARG 165 HG3 0.07 -0.03 0.04 -0.04 1.67 1.70 2qr1G1 ARG 165 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 2qr1G1 ARG 165 HD3 -0.03 0.06 0.03 -0.04 3.22 3.24 2qr1G1 ILE 166 H -0.04 0.33 -0.28 -0.55 8.25 7.72 2qr1G1 ILE 166 HA 0.04 0.12 0.66 -0.75 4.18 4.25 2qr1G1 ILE 166 HB 0.02 0.07 0.15 -0.04 1.89 2.08 2qr1G1 ILE 166 HG12 -0.05 0.00 -0.07 -0.04 1.49 1.32 2qr1G1 ILE 166 HG13 -0.03 0.19 -0.04 -0.04 1.21 1.28 2qr1G1 ILE 166 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 2qr1G1 ILE 166 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.64 2qr1G1 LEU 167 H -0.04 0.50 0.00 -0.55 8.37 8.29 2qr1G1 LEU 167 HA 0.12 0.02 0.39 -0.75 4.35 4.12 2qr1G1 LEU 167 HB2 -0.11 0.11 0.13 -0.04 1.64 1.73 2qr1G1 LEU 167 HB3 -0.15 -0.02 -0.06 -0.04 1.64 1.36 2qr1G1 LEU 167 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 2qr1G1 LEU 167 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 2qr1G1 LEU 167 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 2qr1G1 LYS 168 H -0.31 0.53 -0.12 -0.55 8.42 7.97 2qr1G1 LYS 168 HA -0.15 0.06 0.40 -0.75 4.32 3.87 2qr1G1 LYS 168 HB2 -0.75 0.05 0.06 -0.04 1.87 1.19 2qr1G1 LYS 168 HB3 -0.23 0.02 0.05 -0.04 1.79 1.58 2qr1G1 LYS 168 HG2 -0.09 -0.03 -0.14 -0.04 1.46 1.16 2qr1G1 LYS 168 HG3 -0.14 0.13 -0.03 -0.04 1.46 1.39 2qr1G1 LYS 168 HD2 -0.12 -0.06 -0.05 -0.04 1.69 1.43 2qr1G1 LYS 168 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2qr1G1 LYS 168 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 2qr1G1 LYS 168 HE3 0.05 0.12 -0.06 -0.04 2.99 3.06 2qr1G1 PHE 169 H 0.10 0.36 -0.29 -0.55 8.34 7.95 2qr1G1 PHE 169 HA -0.03 0.05 0.39 -0.75 4.62 4.27 2qr1G1 PHE 169 HB2 -0.04 0.15 0.21 -0.04 3.15 3.43 2qr1G1 PHE 169 HB3 0.01 0.19 0.19 -0.04 3.06 3.42 2qr1G1 PHE 169 HD2 0.07 0.00 -0.04 -0.04 7.28 7.27 2qr1G1 PHE 169 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2qr1G1 PHE 169 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.19 2qr1G1 ILE 170 H 0.14 0.43 -0.24 -0.55 8.25 8.04 2qr1G1 ILE 170 HA -0.22 0.01 0.44 -0.75 4.18 3.66 2qr1G1 ILE 170 HB 0.20 0.10 0.12 -0.04 1.89 2.27 2qr1G1 ILE 170 HG12 0.28 -0.03 -0.04 -0.04 1.49 1.66 2qr1G1 ILE 170 HG13 0.32 0.10 -0.02 -0.04 1.21 1.56 2qr1G1 ILE 170 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.65 2qr1G1 ILE 170 HD13 0.18 -0.04 -0.17 -0.04 0.88 0.82 2qr1G1 SER 171 H 0.04 0.49 -0.23 -0.55 8.46 8.21 2qr1G1 SER 171 HA -0.02 -0.06 0.36 -0.75 4.49 4.01 2qr1G1 SER 171 HB2 0.09 0.05 0.14 -0.04 3.95 4.20 2qr1G1 SER 171 HB3 0.18 0.01 0.18 -0.04 3.93 4.27 2qr1G1 MET 172 H -0.13 0.49 -0.24 -0.55 8.47 8.04 2qr1G1 MET 172 HA -0.12 0.07 0.54 -0.75 4.52 4.25 2qr1G1 MET 172 HB2 -0.11 0.10 0.09 -0.04 2.15 2.18 2qr1G1 MET 172 HB3 -0.10 -0.07 0.03 -0.04 2.03 1.86 2qr1G1 MET 172 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.46 2qr1G1 MET 172 HG3 -0.10 0.08 0.02 -0.04 2.56 2.52 2qr1G1 MET 172 HE3 0.02 0.01 -0.11 -0.04 2.10 1.98 2qr1G1 ASN 173 H -0.36 0.25 -0.34 -0.55 8.53 7.53 2qr1G1 ASN 173 HA -0.26 0.15 0.85 -0.75 4.76 4.75 2qr1G1 ASN 173 HB2 -0.74 0.17 0.10 -0.04 2.88 2.37 2qr1G1 ASN 173 HB3 -0.48 -0.10 0.03 -0.04 2.79 2.20 2qr1G1 ASN 173 HD21 -0.41 -0.04 -0.02 -0.04 7.03 6.52 2qr1G1 ASN 173 HD22 -1.42 0.37 0.07 -0.04 7.74 6.71 2qr1G1 CYS 174 H -0.42 0.52 -0.00 -0.55 8.50 8.05 2qr1G1 CYS 174 HA -0.42 0.16 1.00 -0.75 4.58 4.56 2qr1G1 CYS 174 HB2 -0.42 0.11 0.18 -0.04 2.97 2.80 2qr1G1 CYS 174 HB3 -0.36 -0.17 -0.02 -0.04 2.97 2.39 2qr1G1 LYS 175 H -0.19 0.27 0.09 -0.55 8.42 8.04 2qr1G1 LYS 175 HA -0.12 0.13 0.36 -0.75 4.32 3.94 2qr1G1 LYS 175 HB2 -0.10 0.08 0.12 -0.04 1.87 1.93 2qr1G1 LYS 175 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.66 2qr1G1 LYS 175 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.33 2qr1G1 LYS 175 HG3 -0.06 0.05 0.04 -0.04 1.46 1.44 2qr1G1 LYS 175 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2qr1G1 LYS 175 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.51 2qr1G1 LYS 175 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 2qr1G1 LYS 175 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2qr1G1 GLU 176 H -0.17 0.10 -0.44 -0.55 8.60 7.55 2qr1G1 GLU 176 HA -0.09 0.06 0.26 -0.75 4.29 3.76 2qr1G1 GLU 176 HB2 -0.14 0.08 -0.06 -0.04 2.09 1.93 2qr1G1 GLU 176 HB3 -0.09 -0.01 0.11 -0.04 1.99 1.96 2qr1G1 GLU 176 HG2 -0.06 0.05 0.01 -0.04 2.34 2.29 2qr1G1 GLU 176 HG3 -0.08 -0.02 -0.05 -0.04 2.34 2.15 2qr1G1 THR 177 H -0.23 0.60 -0.42 -0.55 8.28 7.69 2qr1G1 THR 177 HA -0.35 0.04 0.50 -0.75 4.39 3.82 2qr1G1 THR 177 HB -0.31 -0.06 0.01 -0.04 4.32 3.92 2qr1G1 THR 177 HG23 -0.85 0.01 -0.02 -0.04 1.22 0.32 2qr1G1 ALA 178 H -0.10 0.49 -0.17 -0.55 8.40 8.07 2qr1G1 ALA 178 HA -0.02 0.05 0.32 -0.75 4.34 3.93 2qr1G1 ALA 178 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 2qr1G1 MET 179 H -0.07 0.31 -0.80 -0.55 8.47 7.37 2qr1G1 MET 179 HA -0.02 0.17 0.71 -0.75 4.52 4.64 2qr1G1 MET 179 HB2 -0.05 0.14 -0.01 -0.04 2.15 2.19 2qr1G1 MET 179 HB3 -0.02 -0.07 0.00 -0.04 2.03 1.90 2qr1G1 MET 179 HG2 -0.02 -0.01 -0.09 -0.04 2.63 2.47 2qr1G1 MET 179 HG3 -0.04 -0.01 -0.34 -0.04 2.56 2.14 2qr1G1 MET 179 HE3 -0.03 0.01 -0.08 -0.04 2.10 1.96 2qr1G1 LEU 180 H -0.03 0.42 -0.30 -0.55 8.37 7.91 2qr1G1 LEU 180 HA 0.02 -0.01 0.77 -0.75 4.35 4.38 2qr1G1 LEU 180 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 2qr1G1 LEU 180 HB3 0.07 -0.09 0.09 -0.04 1.64 1.68 2qr1G1 LEU 180 HG -0.08 0.16 0.06 -0.04 1.64 1.74 2qr1G1 LEU 180 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.83 2qr1G1 LEU 180 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2qr1G1 ARG 181 H 0.02 0.21 0.02 -0.55 8.46 8.16 2qr1G1 ARG 181 HA 0.03 0.16 0.64 -0.75 4.34 4.42 2qr1G1 ARG 181 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2qr1G1 ARG 181 HB3 0.01 0.01 0.15 -0.04 1.80 1.94 2qr1G1 ARG 181 HG2 0.01 -0.00 -0.11 -0.04 1.67 1.53 2qr1G1 ARG 181 HG3 0.01 0.05 -0.38 -0.04 1.67 1.31 2qr1G1 ARG 181 HD2 0.01 -0.07 -0.00 -0.04 3.22 3.12 2qr1G1 ARG 181 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2qr1G1 VAL 182 H 0.04 0.06 -0.20 -0.55 8.24 7.59 2qr1G1 VAL 182 HA 0.02 0.23 0.80 -0.75 4.13 4.43 2qr1G1 VAL 182 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 2qr1G1 VAL 182 HG13 0.02 0.09 -0.12 -0.04 0.97 0.91 2qr1G1 VAL 182 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 2qr1G1 PRO 183 HA 0.03 0.18 0.09 -0.51 4.44 4.23 2qr1G1 PRO 183 HB2 0.01 -0.05 0.01 -0.04 2.28 2.21 2qr1G1 PRO 183 HB3 0.02 0.23 0.12 -0.04 2.02 2.35 2qr1G1 PRO 183 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 2qr1G1 PRO 183 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2qr1G1 PRO 183 HD2 0.01 0.01 0.26 -0.04 3.68 3.93 2qr1G1 PRO 183 HD3 0.02 0.25 0.25 -0.04 3.65 4.12 2qr1G1 LEU 184 H 0.06 0.77 0.19 -0.55 8.37 8.84 2qr1G1 LEU 184 HA 0.03 -0.03 0.34 -0.75 4.35 3.95 2qr1G1 LEU 184 HB2 0.15 0.17 0.15 -0.04 1.64 2.07 2qr1G1 LEU 184 HB3 0.31 -0.00 -0.11 -0.04 1.64 1.79 2qr1G1 LEU 184 HG 0.14 -0.04 -0.10 -0.04 1.64 1.60 2qr1G1 LEU 184 HD13 0.04 0.04 -0.13 -0.04 0.93 0.84 2qr1G1 LEU 184 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.80 2qr1G1 ASN 185 H 0.01 0.24 -0.24 -0.55 8.53 8.00 2qr1G1 ASN 185 HA -0.31 0.13 0.33 -0.75 4.76 4.16 2qr1G1 ASN 185 HB2 -0.17 0.01 0.07 -0.04 2.88 2.74 2qr1G1 ASN 185 HB3 -0.07 -0.07 -0.00 -0.04 2.79 2.61 2qr1G1 ASN 185 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 2qr1G1 ASN 185 HD22 -0.02 -0.06 -0.12 -0.04 7.74 7.50 2qr1G1 GLN 186 H -0.04 0.39 -0.42 -0.55 8.47 7.85 2qr1G1 GLN 186 HA -0.06 0.12 0.81 -0.75 4.36 4.48 2qr1G1 GLN 186 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 2qr1G1 GLN 186 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 2qr1G1 GLN 186 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.32 2qr1G1 GLN 186 HG3 -0.02 -0.06 -0.08 -0.04 2.39 2.19 2qr1G1 GLN 186 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2qr1G1 GLN 186 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 2qr1G1 MET 187 H -0.03 0.14 -0.06 -0.55 8.47 7.96 2qr1G1 MET 187 HA 0.03 0.05 0.43 -0.75 4.52 4.27 2qr1G1 MET 187 HB2 -0.24 0.01 -0.02 -0.04 2.15 1.86 2qr1G1 MET 187 HB3 0.02 -0.07 0.04 -0.04 2.03 1.97 2qr1G1 MET 187 HG2 -0.03 0.08 -0.03 -0.04 2.63 2.60 2qr1G1 MET 187 HG3 -0.08 0.11 0.01 -0.04 2.56 2.57 2qr1G1 MET 187 HE3 -0.48 0.01 -0.07 -0.04 2.10 1.51 2qr1G1 THR 188 H 0.08 0.14 0.08 -0.55 8.28 8.03 2qr1G1 THR 188 HA -0.01 0.20 0.85 -0.75 4.39 4.68 2qr1G1 THR 188 HB 0.14 -0.02 0.20 -0.04 4.32 4.60 2qr1G1 THR 188 HG23 0.05 0.00 -0.05 -0.04 1.22 1.19 2qr1G1 ILE 189 H 0.14 0.41 0.06 -0.55 8.25 8.31 2qr1G1 ILE 189 HA 0.09 0.07 0.66 -0.75 4.18 4.24 2qr1G1 ILE 189 HB -0.47 0.07 -0.48 -0.04 1.89 0.97 2qr1G1 ILE 189 HG12 -0.02 -0.12 -0.09 -0.04 1.49 1.23 2qr1G1 ILE 189 HG13 -0.04 0.11 0.04 -0.04 1.21 1.28 2qr1G1 ILE 189 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 2qr1G1 ILE 189 HD13 -0.31 -0.01 -0.12 -0.04 0.88 0.40 2qr1G1 GLY 190 H 0.09 0.04 0.14 -0.55 8.43 8.14 2qr1G1 GLY 190 HA2 -0.03 -0.07 0.52 -0.51 4.01 3.93 2qr1G1 GLY 190 HA3 -0.05 0.09 0.43 -0.51 4.01 3.96 2qr1G1 THR 191 H -0.25 0.38 0.37 -0.55 8.28 8.24 2qr1G1 THR 191 HA 0.12 0.20 0.95 -0.75 4.39 4.91 2qr1G1 THR 191 HB -0.08 -0.08 0.19 -0.04 4.32 4.31 2qr1G1 THR 191 HG23 0.03 0.00 0.00 -0.04 1.22 1.22 2qr1G1 TRP 192 H 0.28 0.16 0.19 -0.55 7.97 8.05 2qr1G1 TRP 192 HA 0.03 0.21 1.02 -0.75 4.62 5.13 2qr1G1 TRP 192 HB2 0.01 0.01 0.01 -0.04 3.23 3.22 2qr1G1 TRP 192 HB3 0.02 0.04 0.17 -0.04 3.23 3.41 2qr1G1 TRP 192 HD1 0.01 0.07 -0.26 -0.04 7.22 7.00 2qr1G1 TRP 192 HE1 -0.01 0.77 0.08 -0.04 10.20 11.00 2qr1G1 TRP 192 HE3 0.02 0.10 -0.06 -0.04 7.59 7.61 2qr1G1 TRP 192 HZ2 -0.02 0.04 -0.19 -0.04 7.44 7.22 2qr1G1 TRP 192 HZ3 0.01 -0.10 -0.14 -0.04 7.13 6.87 2qr1G1 TRP 192 HH2 -0.00 -0.09 -0.16 -0.04 7.19 6.90 2qr1G1 SER 193 H 0.12 0.23 0.14 -0.55 8.46 8.41 2qr1G1 SER 193 HA 0.09 0.12 0.54 -0.75 4.49 4.50 2qr1G1 SER 193 HB2 0.07 -0.02 0.08 -0.04 3.95 4.04 2qr1G1 SER 193 HB3 0.11 0.15 0.02 -0.04 3.93 4.17 2qr1G1 ASN 194 H 0.05 0.16 0.12 -0.55 8.53 8.30 2qr1G1 ASN 194 HA 0.03 0.05 0.29 -0.75 4.76 4.38 2qr1G1 ASN 194 HB2 0.04 0.19 0.05 -0.04 2.88 3.12 2qr1G1 ASN 194 HB3 0.03 0.03 0.21 -0.04 2.79 3.01 2qr1G1 ASN 194 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2qr1G1 ASN 194 HD22 0.03 0.05 -0.04 -0.04 7.74 7.74 2qr1G1 LEU 195 H 0.03 -0.01 -0.28 -0.55 8.37 7.57 2qr1G1 LEU 195 HA 0.02 0.06 0.35 -0.75 4.35 4.03 2qr1G1 LEU 195 HB2 0.01 -0.03 -0.13 -0.04 1.64 1.45 2qr1G1 LEU 195 HB3 0.02 0.07 -0.13 -0.04 1.64 1.56 2qr1G1 LEU 195 HG 0.02 -0.07 -0.28 -0.04 1.64 1.27 2qr1G1 LEU 195 HD13 -0.00 0.02 -0.30 -0.04 0.93 0.61 2qr1G1 LEU 195 HD23 -0.02 0.04 -0.21 -0.04 0.89 0.66 2qr1G1 ALA 196 H 0.03 0.14 0.16 -0.55 8.40 8.18 2qr1G1 ALA 196 HA 0.01 0.09 0.73 -0.75 4.34 4.42 2qr1G1 ALA 196 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 2qr1G1 THR 197 H -0.00 0.24 0.12 -0.55 8.28 8.08 2qr1G1 THR 197 HA -0.02 0.25 0.83 -0.75 4.39 4.70 2qr1G1 THR 197 HB -0.03 -0.01 -0.14 -0.04 4.32 4.11 2qr1G1 THR 197 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.07 2qr1G1 ALA 198 H -0.04 0.74 0.38 -0.55 8.40 8.93 2qr1G1 ALA 198 HA -0.04 0.09 0.51 -0.75 4.34 4.14 2qr1G1 ALA 198 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.23 2qr1G1 SER 199 H -0.06 0.10 0.17 -0.55 8.46 8.12 2qr1G1 SER 199 HA -0.05 0.35 0.96 -0.75 4.49 5.00 2qr1G1 SER 199 HB2 -0.04 0.01 0.20 -0.04 3.95 4.08 2qr1G1 SER 199 HB3 -0.04 0.12 -0.04 -0.04 3.93 3.93 2qr1G1 MET 200 H -0.04 0.24 0.15 -0.55 8.47 8.27 2qr1G1 MET 200 HA -0.06 0.10 0.41 -0.75 4.52 4.22 2qr1G1 MET 200 HB2 -0.03 0.01 0.12 -0.04 2.15 2.20 2qr1G1 MET 200 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.98 2qr1G1 MET 200 HG2 -0.03 0.01 -0.00 -0.04 2.63 2.57 2qr1G1 MET 200 HG3 -0.03 0.07 -0.01 -0.04 2.56 2.55 2qr1G1 MET 200 HE3 -0.02 0.03 -0.12 -0.04 2.10 1.95 2qr1G1 GLU 201 H -0.05 0.06 -0.12 -0.55 8.60 7.94 2qr1G1 GLU 201 HA -0.05 0.08 0.39 -0.75 4.29 3.97 2qr1G1 GLU 201 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 2qr1G1 GLU 201 HB3 -0.04 0.07 0.03 -0.04 1.99 2.01 2qr1G1 GLU 201 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2qr1G1 GLU 201 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 2qr1G1 THR 202 H -0.08 0.05 -0.47 -0.55 8.28 7.23 2qr1G1 THR 202 HA -0.11 0.06 0.35 -0.75 4.39 3.93 2qr1G1 THR 202 HB -0.14 0.10 -0.00 -0.04 4.32 4.24 2qr1G1 THR 202 HG23 -0.14 0.07 -0.01 -0.04 1.22 1.10 2qr1G1 LYS 203 H -0.24 0.09 0.20 -0.55 8.42 7.92 2qr1G1 LYS 203 HA -0.24 0.28 0.76 -0.75 4.32 4.37 2qr1G1 LYS 203 HB2 -0.69 -0.08 0.14 -0.04 1.87 1.20 2qr1G1 LYS 203 HB3 -0.82 0.05 0.07 -0.04 1.79 1.05 2qr1G1 LYS 203 HG2 -0.15 -0.03 0.05 -0.04 1.46 1.29 2qr1G1 LYS 203 HG3 -0.10 0.01 0.03 -0.04 1.46 1.36 2qr1G1 LYS 203 HD2 -0.06 0.26 -0.25 -0.04 1.69 1.61 2qr1G1 LYS 203 HD3 -0.11 -0.04 -0.17 -0.04 1.68 1.31 2qr1G1 LYS 203 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2qr1G1 LYS 203 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 2qr1G1 VAL 204 H -0.24 0.72 0.19 -0.55 8.24 8.36 2qr1G1 VAL 204 HA -0.37 -0.01 0.17 -0.75 4.13 3.17 2qr1G1 VAL 204 HB -0.06 0.28 0.19 -0.04 2.12 2.48 2qr1G1 VAL 204 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 2qr1G1 VAL 204 HG23 -0.22 0.06 -0.17 -0.04 0.95 0.58 2qr1G1 TYR 205 H -0.24 0.37 -0.02 -0.55 8.29 7.85 2qr1G1 TYR 205 HA -0.25 0.05 0.51 -0.75 4.56 4.11 2qr1G1 TYR 205 HB2 -1.18 0.04 0.03 -0.04 3.06 1.90 2qr1G1 TYR 205 HB3 -0.65 0.03 0.04 -0.04 2.98 2.36 2qr1G1 TYR 205 HD2 -0.09 0.10 -0.24 -0.04 7.15 6.88 2qr1G1 TYR 205 HE2 0.06 0.03 -0.01 -0.04 6.85 6.88 2qr1G1 ASP 206 H -0.62 0.20 -0.41 -0.55 8.40 7.02 2qr1G1 ASP 206 HA -0.05 0.12 0.63 -0.75 4.63 4.58 2qr1G1 ASP 206 HB2 -0.24 0.06 0.14 -0.04 2.71 2.62 2qr1G1 ASP 206 HB3 -0.10 0.02 0.04 -0.04 2.70 2.62 2qr1G1 VAL 207 H -0.20 0.41 -0.10 -0.55 8.24 7.79 2qr1G1 VAL 207 HA -0.05 0.04 0.37 -0.75 4.13 3.73 2qr1G1 VAL 207 HB -0.24 0.18 0.06 -0.04 2.12 2.08 2qr1G1 VAL 207 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 2qr1G1 VAL 207 HG23 -0.22 0.02 -0.13 -0.04 0.95 0.57 2qr1G1 ILE 208 H -0.05 0.44 -0.25 -0.55 8.25 7.84 2qr1G1 ILE 208 HA 0.09 0.02 0.40 -0.75 4.18 3.94 2qr1G1 ILE 208 HB 0.01 0.04 0.12 -0.04 1.89 2.02 2qr1G1 ILE 208 HG12 0.15 -0.05 -0.04 -0.04 1.49 1.51 2qr1G1 ILE 208 HG13 0.11 0.06 -0.10 -0.04 1.21 1.25 2qr1G1 ILE 208 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.90 2qr1G1 ILE 208 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 2qr1G1 LYS 209 H 0.01 0.46 -0.20 -0.55 8.42 8.13 2qr1G1 LYS 209 HA 0.07 0.04 0.51 -0.75 4.32 4.18 2qr1G1 LYS 209 HB2 0.06 0.00 0.12 -0.04 1.87 2.01 2qr1G1 LYS 209 HB3 0.03 0.08 0.23 -0.04 1.79 2.09 2qr1G1 LYS 209 HG2 0.03 0.01 -0.44 -0.04 1.46 1.02 2qr1G1 LYS 209 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2qr1G1 LYS 209 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 2qr1G1 LYS 209 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2qr1G1 LYS 209 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 2qr1G1 LYS 209 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.95 2qr1G1 MET 210 H 0.01 0.55 -0.13 -0.55 8.47 8.35 2qr1G1 MET 210 HA 0.02 0.03 0.40 -0.75 4.52 4.22 2qr1G1 MET 210 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 2qr1G1 MET 210 HB3 0.03 -0.04 -0.08 -0.04 2.03 1.90 2qr1G1 MET 210 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 2qr1G1 MET 210 HG3 -0.00 0.06 0.03 -0.04 2.56 2.61 2qr1G1 MET 210 HE3 -0.04 -0.01 -0.17 -0.04 2.10 1.85 2qr1G1 LEU 211 H 0.06 0.44 -0.35 -0.55 8.37 7.97 2qr1G1 LEU 211 HA 0.07 -0.04 0.22 -0.75 4.35 3.84 2qr1G1 LEU 211 HB2 0.09 0.14 0.13 -0.04 1.64 1.97 2qr1G1 LEU 211 HB3 0.09 -0.02 -0.06 -0.04 1.64 1.60 2qr1G1 LEU 211 HG 0.11 0.16 -0.11 -0.04 1.64 1.76 2qr1G1 LEU 211 HD13 0.13 -0.05 -0.14 -0.04 0.93 0.84 2qr1G1 LEU 211 HD23 0.09 -0.01 -0.31 -0.04 0.89 0.62 2qr1G1 ALA 212 H 0.08 0.53 -0.10 -0.55 8.40 8.36 2qr1G1 ALA 212 HA 0.12 -0.07 0.49 -0.75 4.34 4.13 2qr1G1 ALA 212 HB3 0.15 0.05 0.14 -0.04 1.41 1.70 2qr1G1 GLU 213 H 0.04 0.63 -0.13 -0.55 8.60 8.60 2qr1G1 GLU 213 HA -0.02 -0.16 0.19 -0.75 4.29 3.54 2qr1G1 GLU 213 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 2qr1G1 GLU 213 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2qr1G1 GLU 213 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 2qr1G1 GLU 213 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2qr1G1 LYS 214 H 0.03 0.50 -0.15 -0.55 8.42 8.25 2qr1G1 LYS 214 HA 0.02 0.19 0.70 -0.75 4.32 4.48 2qr1G1 LYS 214 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.81 2qr1G1 LYS 214 HB3 0.03 -0.05 0.10 -0.04 1.79 1.83 2qr1G1 LYS 214 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 2qr1G1 LYS 214 HG3 0.03 0.10 0.06 -0.04 1.46 1.60 2qr1G1 LYS 214 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 2qr1G1 LYS 214 HD3 0.03 -0.08 0.03 -0.04 1.68 1.62 2qr1G1 LYS 214 HE2 0.03 -0.02 0.04 -0.04 2.99 2.99 2qr1G1 LYS 214 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2qr1G1 ASN 215 H 0.05 0.32 -0.60 -0.55 8.53 7.76 2qr1G1 ASN 215 HA 0.07 0.02 0.37 -0.75 4.76 4.46 2qr1G1 ASN 215 HB2 0.06 0.27 0.17 -0.04 2.88 3.34 2qr1G1 ASN 215 HB3 0.05 0.05 0.17 -0.04 2.79 3.01 2qr1G1 ASN 215 HD21 0.05 -0.10 0.09 -0.04 7.03 7.03 2qr1G1 ASN 215 HD22 0.05 0.07 0.10 -0.04 7.74 7.92 2qr1G1 ILE 216 H 0.05 0.41 0.00 -0.55 8.25 8.16 2qr1G1 ILE 216 HA 0.04 0.16 0.87 -0.75 4.18 4.49 2qr1G1 ILE 216 HB 0.04 -0.13 0.14 -0.04 1.89 1.90 2qr1G1 ILE 216 HG12 0.05 0.06 -0.12 -0.04 1.49 1.43 2qr1G1 ILE 216 HG13 0.06 -0.09 -0.08 -0.04 1.21 1.06 2qr1G1 ILE 216 HG23 0.03 0.07 -0.12 -0.04 0.93 0.87 2qr1G1 ILE 216 HD13 0.06 0.09 -0.03 -0.04 0.88 0.95 2qr1G1 SER 217 H 0.03 0.14 0.17 -0.55 8.46 8.25 2qr1G1 SER 217 HA 0.04 0.20 0.64 -0.75 4.49 4.62 2qr1G1 SER 217 HB2 -0.01 -0.12 0.17 -0.04 3.95 3.95 2qr1G1 SER 217 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 2qr1G1 ALA 218 H 0.06 0.26 -0.08 -0.55 8.40 8.10 2qr1G1 ALA 218 HA 0.09 0.18 0.70 -0.75 4.34 4.56 2qr1G1 ALA 218 HB3 0.12 -0.01 -0.20 -0.04 1.41 1.28 2qr1G1 VAL 219 H 0.16 0.24 0.09 -0.55 8.24 8.17 2qr1G1 VAL 219 HA 0.11 0.29 0.85 -0.75 4.13 4.62 2qr1G1 VAL 219 HB 0.12 -0.02 -0.01 -0.04 2.12 2.17 2qr1G1 VAL 219 HG13 0.02 0.02 -0.45 -0.04 0.97 0.52 2qr1G1 VAL 219 HG23 0.07 0.01 -0.28 -0.04 0.95 0.71 2qr1G1 PRO 220 HA -0.19 0.07 0.52 -0.51 4.44 4.32 2qr1G1 PRO 220 HB2 -0.27 0.02 -0.08 -0.04 2.28 1.90 2qr1G1 PRO 220 HB3 -0.92 0.01 0.05 -0.04 2.02 1.11 2qr1G1 PRO 220 HG2 -0.04 0.05 0.03 -0.04 2.03 2.02 2qr1G1 PRO 220 HG3 0.14 -0.01 0.02 -0.04 2.03 2.14 2qr1G1 PRO 220 HD2 0.02 0.39 0.38 -0.04 3.68 4.44 2qr1G1 PRO 220 HD3 0.12 0.14 0.24 -0.04 3.65 4.10 2qr1G1 ILE 221 H -0.13 0.64 0.32 -0.55 8.25 8.53 2qr1G1 ILE 221 HA -0.06 0.50 1.03 -0.75 4.18 4.90 2qr1G1 ILE 221 HB -0.04 -0.12 -0.12 -0.04 1.89 1.57 2qr1G1 ILE 221 HG12 -0.03 -0.00 -0.38 -0.04 1.49 1.03 2qr1G1 ILE 221 HG13 -0.01 0.07 -0.50 -0.04 1.21 0.73 2qr1G1 ILE 221 HG23 -0.04 -0.03 -0.31 -0.04 0.93 0.50 2qr1G1 ILE 221 HD13 0.06 -0.02 -0.47 -0.04 0.88 0.41 2qr1G1 VAL 222 H -0.05 0.68 0.40 -0.55 8.24 8.71 2qr1G1 VAL 222 HA -0.06 0.26 1.06 -0.75 4.13 4.64 2qr1G1 VAL 222 HB -0.04 -0.08 -0.00 -0.04 2.12 1.95 2qr1G1 VAL 222 HG13 -0.09 0.00 -0.32 -0.04 0.97 0.52 2qr1G1 VAL 222 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.77 2qr1G1 ASN 223 H -0.03 0.36 0.23 -0.55 8.53 8.54 2qr1G1 ASN 223 HA -0.03 0.17 0.92 -0.75 4.76 5.07 2qr1G1 ASN 223 HB2 -0.02 -0.02 0.21 -0.04 2.88 3.01 2qr1G1 ASN 223 HB3 -0.02 0.12 0.07 -0.04 2.79 2.92 2qr1G1 ASN 223 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 2qr1G1 ASN 223 HD22 -0.01 0.08 0.03 -0.04 7.74 7.80 2qr1G1 SER 224 H -0.02 0.17 0.16 -0.55 8.46 8.23 2qr1G1 SER 224 HA -0.01 0.11 0.38 -0.75 4.49 4.21 2qr1G1 SER 224 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.97 2qr1G1 SER 224 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 2qr1G1 GLU 225 H -0.01 -0.07 -0.41 -0.55 8.60 7.56 2qr1G1 GLU 225 HA -0.01 0.19 0.41 -0.75 4.29 4.13 2qr1G1 GLU 225 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.94 2qr1G1 GLU 225 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2qr1G1 GLU 225 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 2qr1G1 GLU 225 HG3 -0.01 -0.11 0.02 -0.04 2.34 2.20 2qr1G1 GLY 226 H -0.02 0.22 -0.29 -0.55 8.43 7.80 2qr1G1 GLY 226 HA2 -0.02 0.06 0.26 -0.51 4.01 3.79 2qr1G1 GLY 226 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 2qr1G1 THR 227 H -0.02 -0.13 -0.12 -0.55 8.28 7.46 2qr1G1 THR 227 HA -0.02 0.33 1.03 -0.75 4.39 4.98 2qr1G1 THR 227 HB -0.01 0.20 0.01 -0.04 4.32 4.48 2qr1G1 THR 227 HG23 -0.01 -0.05 -0.01 -0.04 1.22 1.10 2qr1G1 LEU 228 H -0.03 0.64 0.30 -0.55 8.37 8.73 2qr1G1 LEU 228 HA -0.10 0.07 0.59 -0.75 4.35 4.16 2qr1G1 LEU 228 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 2qr1G1 LEU 228 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 2qr1G1 LEU 228 HG -0.26 -0.04 -0.07 -0.04 1.64 1.23 2qr1G1 LEU 228 HD13 -0.12 -0.00 -0.17 -0.04 0.93 0.59 2qr1G1 LEU 228 HD23 -0.35 -0.03 0.04 -0.04 0.89 0.51 2qr1G1 LEU 229 H -0.08 0.57 0.42 -0.55 8.37 8.73 2qr1G1 LEU 229 HA -0.02 0.19 0.92 -0.75 4.35 4.69 2qr1G1 LEU 229 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 2qr1G1 LEU 229 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 2qr1G1 LEU 229 HG -0.04 0.05 -0.19 -0.04 1.64 1.42 2qr1G1 LEU 229 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2qr1G1 LEU 229 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 2qr1G1 ASN 230 H -0.07 0.35 0.32 -0.55 8.53 8.58 2qr1G1 ASN 230 HA 0.05 0.11 0.50 -0.75 4.76 4.67 2qr1G1 ASN 230 HB2 -0.00 0.04 -0.52 -0.04 2.88 2.35 2qr1G1 ASN 230 HB3 -0.00 -0.01 -0.07 -0.04 2.79 2.67 2qr1G1 ASN 230 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 2qr1G1 ASN 230 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2qr1G1 VAL 231 H 0.05 0.35 0.18 -0.55 8.24 8.27 2qr1G1 VAL 231 HA 0.04 0.15 0.85 -0.75 4.13 4.41 2qr1G1 VAL 231 HB 0.22 0.03 -0.29 -0.04 2.12 2.03 2qr1G1 VAL 231 HG13 0.33 -0.00 -0.17 -0.04 0.97 1.09 2qr1G1 VAL 231 HG23 0.27 -0.01 -0.26 -0.04 0.95 0.90 2qr1G1 TYR 232 H 0.17 0.56 0.16 -0.55 8.29 8.63 2qr1G1 TYR 232 HA -0.00 0.17 0.89 -0.75 4.56 4.86 2qr1G1 TYR 232 HB2 -0.02 0.01 -0.16 -0.04 3.06 2.84 2qr1G1 TYR 232 HB3 0.00 0.01 0.07 -0.04 2.98 3.01 2qr1G1 TYR 232 HD2 -0.02 0.01 -0.18 -0.04 7.15 6.92 2qr1G1 TYR 232 HE2 -0.01 0.02 -0.20 -0.04 6.85 6.63 2qr1G1 GLU 233 H -0.31 0.18 0.06 -0.55 8.60 7.99 2qr1G1 GLU 233 HA 0.02 0.21 0.75 -0.75 4.29 4.52 2qr1G1 GLU 233 HB2 -0.05 -0.10 0.06 -0.04 2.09 1.96 2qr1G1 GLU 233 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2qr1G1 GLU 233 HG2 0.12 0.01 -0.12 -0.04 2.34 2.31 2qr1G1 GLU 233 HG3 0.11 0.02 -0.10 -0.04 2.34 2.33 2qr1G1 SER 234 H 0.02 0.71 0.30 -0.55 8.46 8.94 2qr1G1 SER 234 HA 0.04 0.10 0.45 -0.75 4.49 4.33 2qr1G1 SER 234 HB2 0.05 -0.08 -0.03 -0.04 3.95 3.86 2qr1G1 SER 234 HB3 0.06 0.15 0.10 -0.04 3.93 4.20 2qr1G1 VAL 235 H -0.03 0.12 -0.18 -0.55 8.24 7.61 2qr1G1 VAL 235 HA -0.03 0.07 0.53 -0.75 4.13 3.94 2qr1G1 VAL 235 HB 0.00 0.08 0.08 -0.04 2.12 2.24 2qr1G1 VAL 235 HG13 -0.04 0.00 0.06 -0.04 0.97 0.95 2qr1G1 VAL 235 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2qr1G1 ASP 236 H -0.17 0.30 -0.39 -0.55 8.40 7.60 2qr1G1 ASP 236 HA -0.03 0.11 0.47 -0.75 4.63 4.42 2qr1G1 ASP 236 HB2 -0.81 0.25 0.13 -0.04 2.71 2.23 2qr1G1 ASP 236 HB3 -0.76 0.03 -0.09 -0.04 2.70 1.84 2qr1G1 VAL 237 H -0.07 0.40 -0.36 -0.55 8.24 7.66 2qr1G1 VAL 237 HA 0.11 0.07 0.43 -0.75 4.13 3.98 2qr1G1 VAL 237 HB 0.06 0.12 0.09 -0.04 2.12 2.36 2qr1G1 VAL 237 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 2qr1G1 VAL 237 HG23 0.19 0.02 -0.03 -0.04 0.95 1.08 2qr1G1 MET 238 H -0.08 0.28 -0.29 -0.55 8.47 7.83 2qr1G1 MET 238 HA -0.21 -0.00 0.32 -0.75 4.52 3.87 2qr1G1 MET 238 HB2 -0.16 -0.04 0.16 -0.04 2.15 2.07 2qr1G1 MET 238 HB3 -0.37 0.15 0.01 -0.04 2.03 1.78 2qr1G1 MET 238 HG2 -0.27 -0.02 0.05 -0.04 2.63 2.35 2qr1G1 MET 238 HG3 -0.23 -0.07 0.04 -0.04 2.56 2.26 2qr1G1 MET 238 HE3 -0.41 -0.00 -0.07 -0.04 2.10 1.58 2qr1G1 HIS 239 H -0.01 0.31 -0.51 -0.55 8.41 7.65 2qr1G1 HIS 239 HA -0.05 0.11 0.55 -0.75 4.63 4.49 2qr1G1 HIS 239 HB2 -0.05 0.09 0.08 -0.04 3.26 3.35 2qr1G1 HIS 239 HB3 -0.03 0.09 0.08 -0.04 3.20 3.29 2qr1G1 HIS 239 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2qr1G1 HIS 239 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2qr1G1 LEU 240 H 0.03 0.29 -0.25 -0.55 8.37 7.89 2qr1G1 LEU 240 HA 0.03 0.14 0.63 -0.75 4.35 4.39 2qr1G1 LEU 240 HB2 0.08 0.07 0.12 -0.04 1.64 1.87 2qr1G1 LEU 240 HB3 0.05 -0.06 -0.15 -0.04 1.64 1.44 2qr1G1 LEU 240 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 2qr1G1 LEU 240 HD13 0.07 0.01 -0.02 -0.04 0.93 0.96 2qr1G1 LEU 240 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.89 2qr1G1 ILE 241 H -0.07 0.40 -0.13 -0.55 8.25 7.90 2qr1G1 ILE 241 HA -0.25 0.13 0.53 -0.75 4.18 3.84 2qr1G1 ILE 241 HB -0.38 -0.08 0.01 -0.04 1.89 1.41 2qr1G1 ILE 241 HG12 -0.11 0.27 -0.03 -0.04 1.49 1.58 2qr1G1 ILE 241 HG13 -0.22 0.10 -0.25 -0.04 1.21 0.81 2qr1G1 ILE 241 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 2qr1G1 ILE 241 HD13 -0.20 -0.03 -0.11 -0.04 0.88 0.50 2qr1G1 GLN 242 H -0.10 0.27 -0.55 -0.55 8.47 7.55 2qr1G1 GLN 242 HA -0.13 0.02 0.15 -0.75 4.36 3.64 2qr1G1 GLN 242 HB2 -0.07 -0.04 0.04 -0.04 2.15 2.04 2qr1G1 GLN 242 HB3 -0.11 0.26 0.13 -0.04 2.02 2.26 2qr1G1 GLN 242 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.40 2qr1G1 GLN 242 HG3 -0.02 -0.04 -0.21 -0.04 2.39 2.07 2qr1G1 GLN 242 HE21 0.44 -0.03 0.04 -0.04 6.97 7.38 2qr1G1 GLN 242 HE22 0.17 0.26 0.16 -0.04 7.69 8.24 2qr1G1 ASP 243 H -0.11 0.11 -0.43 -0.55 8.40 7.42 2qr1G1 ASP 243 HA -0.06 0.25 0.83 -0.75 4.63 4.90 2qr1G1 ASP 243 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.63 2qr1G1 ASP 243 HB3 -0.04 0.00 0.13 -0.04 2.70 2.76 2qr1G1 GLY 244 H -0.24 0.48 -0.27 -0.55 8.43 7.85 2qr1G1 GLY 244 HA2 -0.34 0.03 0.28 -0.51 4.01 3.48 2qr1G1 GLY 244 HA3 -0.08 0.15 0.58 -0.51 4.01 4.15 2qr1G1 ASP 245 H -0.20 0.09 -0.28 -0.55 8.40 7.47 2qr1G1 ASP 245 HA -0.04 0.13 0.65 -0.75 4.63 4.62 2qr1G1 ASP 245 HB2 -0.06 0.08 0.01 -0.04 2.71 2.71 2qr1G1 ASP 245 HB3 -0.06 0.11 0.25 -0.04 2.70 2.96 2qr1G1 TYR 246 H 0.06 0.46 0.04 -0.55 8.29 8.30 2qr1G1 TYR 246 HA 0.06 0.12 0.33 -0.75 4.56 4.31 2qr1G1 TYR 246 HB2 0.02 0.02 0.01 -0.04 3.06 3.07 2qr1G1 TYR 246 HB3 0.05 0.00 0.02 -0.04 2.98 3.01 2qr1G1 TYR 246 HD2 0.04 0.04 -0.00 -0.04 7.15 7.19 2qr1G1 TYR 246 HE2 0.07 0.00 0.00 -0.04 6.85 6.88 2qr1G1 SER 247 H 0.09 0.09 -0.39 -0.55 8.46 7.69 2qr1G1 SER 247 HA 0.12 0.18 0.78 -0.75 4.49 4.81 2qr1G1 SER 247 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 2qr1G1 SER 247 HB3 0.07 0.03 0.04 -0.04 3.93 4.02 2qr1G1 ASN 248 H 0.05 0.46 -0.21 -0.55 8.53 8.28 2qr1G1 ASN 248 HA 0.05 0.05 0.47 -0.75 4.76 4.57 2qr1G1 ASN 248 HB2 0.02 0.28 0.07 -0.04 2.88 3.20 2qr1G1 ASN 248 HB3 0.04 -0.04 0.06 -0.04 2.79 2.80 2qr1G1 ASN 248 HD21 -0.01 -0.07 0.10 -0.04 7.03 7.01 2qr1G1 ASN 248 HD22 -0.02 0.49 0.24 -0.04 7.74 8.40 2qr1G1 LEU 249 H 0.14 0.15 -0.88 -0.55 8.37 7.24 2qr1G1 LEU 249 HA 0.11 0.10 0.59 -0.75 4.35 4.40 2qr1G1 LEU 249 HB2 0.28 0.16 0.04 -0.04 1.64 2.07 2qr1G1 LEU 249 HB3 0.21 -0.09 0.02 -0.04 1.64 1.74 2qr1G1 LEU 249 HG 0.18 -0.07 -0.14 -0.04 1.64 1.57 2qr1G1 LEU 249 HD13 0.33 0.11 0.04 -0.04 0.93 1.38 2qr1G1 LEU 249 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.92 2qr1G1 ASP 250 H 0.16 0.51 -0.16 -0.55 8.40 8.36 2qr1G1 ASP 250 HA 0.41 0.03 0.60 -0.75 4.63 4.92 2qr1G1 ASP 250 HB2 0.12 0.08 0.04 -0.04 2.71 2.91 2qr1G1 ASP 250 HB3 0.18 -0.03 0.14 -0.04 2.70 2.95 2qr1G1 LEU 251 H 0.07 0.18 -0.66 -0.55 8.37 7.41 2qr1G1 LEU 251 HA 0.01 0.01 0.49 -0.75 4.35 4.10 2qr1G1 LEU 251 HB2 0.01 0.14 0.05 -0.04 1.64 1.80 2qr1G1 LEU 251 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.62 2qr1G1 LEU 251 HG 0.04 -0.03 0.08 -0.04 1.64 1.69 2qr1G1 LEU 251 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2qr1G1 LEU 251 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 2qr1G1 SER 252 H -0.03 0.04 0.17 -0.55 8.46 8.10 2qr1G1 SER 252 HA -0.11 0.24 0.64 -0.75 4.49 4.50 2qr1G1 SER 252 HB2 -0.07 0.21 0.17 -0.04 3.95 4.23 2qr1G1 SER 252 HB3 -0.04 0.04 0.15 -0.04 3.93 4.04 2qr1G1 VAL 253 H -0.13 0.67 0.14 -0.55 8.24 8.37 2qr1G1 VAL 253 HA -0.24 0.04 0.21 -0.75 4.13 3.40 2qr1G1 VAL 253 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 2qr1G1 VAL 253 HG13 -0.14 -0.02 -0.20 -0.04 0.97 0.56 2qr1G1 VAL 253 HG23 -0.25 0.10 -0.14 -0.04 0.95 0.61 2qr1G1 GLY 254 H -0.06 0.42 -0.09 -0.55 8.43 8.15 2qr1G1 GLY 254 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 2qr1G1 GLY 254 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 2qr1G1 GLU 255 H -0.03 0.07 -0.16 -0.55 8.60 7.93 2qr1G1 GLU 255 HA -0.01 0.07 0.37 -0.75 4.29 3.97 2qr1G1 GLU 255 HB2 -0.02 0.07 0.11 -0.04 2.09 2.20 2qr1G1 GLU 255 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2qr1G1 GLU 255 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 2qr1G1 GLU 255 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 2qr1G1 ALA 256 H -0.02 0.35 -0.53 -0.55 8.40 7.65 2qr1G1 ALA 256 HA 0.03 0.07 0.35 -0.75 4.34 4.02 2qr1G1 ALA 256 HB3 0.05 0.02 0.01 -0.04 1.41 1.44 2qr1G1 LEU 257 H 0.01 0.41 -0.24 -0.55 8.37 8.00 2qr1G1 LEU 257 HA 0.00 0.05 0.47 -0.75 4.35 4.12 2qr1G1 LEU 257 HB2 0.01 0.26 0.17 -0.04 1.64 2.05 2qr1G1 LEU 257 HB3 -0.02 -0.00 -0.00 -0.04 1.64 1.57 2qr1G1 LEU 257 HG -0.07 -0.03 0.06 -0.04 1.64 1.56 2qr1G1 LEU 257 HD13 0.03 0.03 0.06 -0.04 0.93 1.00 2qr1G1 LEU 257 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 2qr1G1 LEU 258 H -0.01 0.27 -0.52 -0.55 8.37 7.56 2qr1G1 LEU 258 HA -0.03 0.11 0.63 -0.75 4.35 4.30 2qr1G1 LEU 258 HB2 -0.01 0.17 0.03 -0.04 1.64 1.78 2qr1G1 LEU 258 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.60 2qr1G1 LEU 258 HG -0.02 0.20 -0.00 -0.04 1.64 1.78 2qr1G1 LEU 258 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2qr1G1 LEU 258 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2qr1G1 LYS 259 H -0.01 0.22 -0.32 -0.55 8.42 7.76 2qr1G1 LYS 259 HA -0.03 0.09 0.55 -0.75 4.32 4.18 2qr1G1 LYS 259 HB2 0.01 0.12 0.14 -0.04 1.87 2.08 2qr1G1 LYS 259 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.86 2qr1G1 LYS 259 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.47 2qr1G1 LYS 259 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2qr1G1 LYS 259 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2qr1G1 LYS 259 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 2qr1G1 LYS 259 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2qr1G1 LYS 259 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 2qr1G1 ARG 260 H -0.07 0.11 -0.96 -0.55 8.46 6.99 2qr1G1 ARG 260 HA -0.18 0.11 0.48 -0.75 4.34 4.01 2qr1G1 ARG 260 HB2 -0.16 -0.05 0.00 -0.04 1.90 1.65 2qr1G1 ARG 260 HB3 -0.15 0.12 0.06 -0.04 1.80 1.80 2qr1G1 ARG 260 HG2 -0.23 -0.05 -0.18 -0.04 1.67 1.17 2qr1G1 ARG 260 HG3 -0.20 0.13 -0.06 -0.04 1.67 1.50 2qr1G1 ARG 260 HD2 -0.38 -0.07 -0.03 -0.04 3.22 2.70 2qr1G1 ARG 260 HD3 -0.32 -0.02 0.01 -0.04 3.22 2.85 2qr1G1 PRO 261 HA -0.07 0.07 0.49 -0.51 4.44 4.42 2qr1G1 PRO 261 HB2 -0.10 0.01 -0.10 -0.04 2.28 2.06 2qr1G1 PRO 261 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 2qr1G1 PRO 261 HG2 -0.47 0.01 0.05 -0.04 2.03 1.58 2qr1G1 PRO 261 HG3 -0.23 0.11 0.08 -0.04 2.03 1.95 2qr1G1 PRO 261 HD2 -0.36 0.01 0.16 -0.04 3.68 3.45 2qr1G1 PRO 261 HD3 -0.38 0.21 0.31 -0.04 3.65 3.76 2qr1G1 ALA 262 H -0.02 0.14 0.17 -0.55 8.40 8.15 2qr1G1 ALA 262 HA 0.05 0.05 0.71 -0.75 4.34 4.40 2qr1G1 ALA 262 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2qr1G1 ASN 263 H 0.06 -0.01 0.12 -0.55 8.53 8.15 2qr1G1 ASN 263 HA 0.04 0.08 0.34 -0.75 4.76 4.46 2qr1G1 ASN 263 HB2 0.01 -0.02 -1.27 -0.04 2.88 1.56 2qr1G1 ASN 263 HB3 0.04 0.19 -0.31 -0.04 2.79 2.67 2qr1G1 ASN 263 HD21 0.08 0.01 -0.06 -0.04 7.03 7.02 2qr1G1 ASN 263 HD22 0.03 -0.01 -0.13 -0.04 7.74 7.59 2qr1G1 PHE 264 H 0.16 0.02 0.20 -0.55 8.34 8.16 2qr1G1 PHE 264 HA 0.00 0.10 0.02 -0.75 4.62 3.98 2qr1G1 PHE 264 HB2 -0.02 0.18 0.04 -0.04 3.15 3.31 2qr1G1 PHE 264 HB3 -0.01 -0.00 0.21 -0.04 3.06 3.22 2qr1G1 PHE 264 HD2 0.01 0.04 0.01 -0.04 7.28 7.29 2qr1G1 PHE 264 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.25 2qr1G1 PHE 264 HZ 0.06 -0.04 -0.16 -0.04 7.32 7.13 2qr1G1 ASP 265 H -0.12 0.17 0.23 -0.55 8.40 8.13 2qr1G1 ASP 265 HA -0.18 0.04 0.28 -0.75 4.63 4.01 2qr1G1 ASP 265 HB2 -0.27 -0.09 0.12 -0.04 2.71 2.43 2qr1G1 ASP 265 HB3 -0.30 0.18 0.14 -0.04 2.70 2.67 2qr1G1 GLY 266 H -1.78 -0.18 -1.01 -0.55 8.43 4.92 2qr1G1 GLY 266 HA2 -0.39 -0.02 0.35 -0.51 4.01 3.43 2qr1G1 GLY 266 HA3 -0.21 0.16 0.75 -0.51 4.01 4.20 2qr1G1 VAL 267 H -0.01 0.22 0.14 -0.55 8.24 8.04 2qr1G1 VAL 267 HA 0.17 0.11 0.83 -0.75 4.13 4.49 2qr1G1 VAL 267 HB 0.12 0.04 0.06 -0.04 2.12 2.30 2qr1G1 VAL 267 HG13 0.26 -0.00 -0.21 -0.04 0.97 0.98 2qr1G1 VAL 267 HG23 0.32 -0.03 -0.18 -0.04 0.95 1.02 2qr1G1 HIS 268 H 0.24 0.17 0.15 -0.55 8.41 8.42 2qr1G1 HIS 268 HA -0.00 0.23 0.99 -0.75 4.63 5.09 2qr1G1 HIS 268 HB2 -0.08 0.11 0.17 -0.04 3.26 3.43 2qr1G1 HIS 268 HB3 -0.05 0.00 -0.04 -0.04 3.20 3.07 2qr1G1 HIS 268 HD2 -0.05 -0.02 -0.09 -0.04 6.97 6.77 2qr1G1 HIS 268 HE1 -0.16 0.35 -0.08 -0.04 7.75 7.82 2qr1G1 THR 269 H 0.02 0.27 0.23 -0.55 8.28 8.26 2qr1G1 THR 269 HA 0.10 0.34 1.14 -0.75 4.39 5.21 2qr1G1 THR 269 HB 0.06 0.03 0.01 -0.04 4.32 4.38 2qr1G1 THR 269 HG23 0.11 -0.01 -0.30 -0.04 1.22 0.98 2qr1G1 CYS 270 H 0.04 0.59 0.31 -0.55 8.50 8.90 2qr1G1 CYS 270 HA 0.03 0.11 0.59 -0.75 4.58 4.56 2qr1G1 CYS 270 HB2 0.04 -0.04 0.11 -0.04 2.97 3.03 2qr1G1 CYS 270 HB3 0.02 0.02 -0.11 -0.04 2.97 2.87 2qr1G1 ARG 271 H 0.04 0.09 0.14 -0.55 8.46 8.18 2qr1G1 ARG 271 HA 0.06 0.41 0.83 -0.75 4.34 4.89 2qr1G1 ARG 271 HB2 0.05 -0.10 0.07 -0.04 1.90 1.88 2qr1G1 ARG 271 HB3 0.05 -0.05 0.18 -0.04 1.80 1.94 2qr1G1 ARG 271 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2qr1G1 ARG 271 HG3 0.03 0.03 0.03 -0.04 1.67 1.71 2qr1G1 ARG 271 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.16 2qr1G1 ARG 271 HD3 0.04 0.17 0.02 -0.04 3.22 3.41 2qr1G1 ALA 272 H 0.11 0.24 0.15 -0.55 8.40 8.35 2qr1G1 ALA 272 HA 0.26 0.16 0.51 -0.75 4.34 4.52 2qr1G1 ALA 272 HB3 0.20 0.03 0.03 -0.04 1.41 1.63 2qr1G1 THR 273 H 0.07 0.03 -0.16 -0.55 8.28 7.67 2qr1G1 THR 273 HA 0.04 0.13 0.61 -0.75 4.39 4.41 2qr1G1 THR 273 HB 0.03 0.05 0.09 -0.04 4.32 4.44 2qr1G1 THR 273 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 2qr1G1 ASP 274 H 0.06 0.14 -0.55 -0.55 8.40 7.51 2qr1G1 ASP 274 HA 0.04 0.05 0.44 -0.75 4.63 4.40 2qr1G1 ASP 274 HB2 0.05 0.23 0.06 -0.04 2.71 3.01 2qr1G1 ASP 274 HB3 0.04 0.05 0.02 -0.04 2.70 2.78 2qr1G1 ARG 275 H 0.04 0.08 0.14 -0.55 8.46 8.17 2qr1G1 ARG 275 HA 0.05 0.30 0.84 -0.75 4.34 4.77 2qr1G1 ARG 275 HB2 0.05 0.00 -0.18 -0.04 1.90 1.72 2qr1G1 ARG 275 HB3 0.04 0.09 -0.48 -0.04 1.80 1.40 2qr1G1 ARG 275 HG2 0.05 -0.26 -0.05 -0.04 1.67 1.37 2qr1G1 ARG 275 HG3 0.04 0.10 0.03 -0.04 1.67 1.79 2qr1G1 ARG 275 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2qr1G1 ARG 275 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2qr1G1 LEU 276 H 0.07 0.27 0.08 -0.55 8.37 8.25 2qr1G1 LEU 276 HA 0.11 0.04 0.46 -0.75 4.35 4.20 2qr1G1 LEU 276 HB2 0.15 0.01 0.10 -0.04 1.64 1.86 2qr1G1 LEU 276 HB3 0.36 0.03 0.03 -0.04 1.64 2.02 2qr1G1 LEU 276 HG 0.06 0.01 0.00 -0.04 1.64 1.67 2qr1G1 LEU 276 HD13 0.20 0.02 -0.03 -0.04 0.93 1.08 2qr1G1 LEU 276 HD23 0.11 0.00 -0.04 -0.04 0.89 0.92 2qr1G1 ASP 277 H 0.08 0.33 -0.11 -0.55 8.40 8.15 2qr1G1 ASP 277 HA 0.09 0.23 0.45 -0.75 4.63 4.64 2qr1G1 ASP 277 HB2 0.02 0.03 0.07 -0.04 2.71 2.78 2qr1G1 ASP 277 HB3 0.03 0.25 -0.03 -0.04 2.70 2.91 2qr1G1 GLY 278 H 0.07 0.12 -0.20 -0.55 8.43 7.87 2qr1G1 GLY 278 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 2qr1G1 GLY 278 HA3 0.05 0.03 0.26 -0.51 4.01 3.84 2qr1G1 ILE 279 H 0.08 0.24 -0.31 -0.55 8.25 7.71 2qr1G1 ILE 279 HA 0.01 0.05 0.40 -0.75 4.18 3.88 2qr1G1 ILE 279 HB -0.01 0.09 0.10 -0.04 1.89 2.03 2qr1G1 ILE 279 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 2qr1G1 ILE 279 HG13 0.03 0.07 -0.03 -0.04 1.21 1.23 2qr1G1 ILE 279 HG23 -0.17 0.00 -0.23 -0.04 0.93 0.49 2qr1G1 ILE 279 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 2qr1G1 PHE 280 H 0.24 0.59 -0.04 -0.55 8.34 8.58 2qr1G1 PHE 280 HA -0.02 0.02 0.48 -0.75 4.62 4.34 2qr1G1 PHE 280 HB2 -0.02 0.15 0.10 -0.04 3.15 3.34 2qr1G1 PHE 280 HB3 -0.05 0.04 0.03 -0.04 3.06 3.03 2qr1G1 PHE 280 HD2 -0.03 0.19 0.04 -0.04 7.28 7.44 2qr1G1 PHE 280 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 2qr1G1 PHE 280 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 2qr1G1 ASP 281 H 0.12 0.17 -0.77 -0.55 8.40 7.37 2qr1G1 ASP 281 HA 0.07 0.14 0.68 -0.75 4.63 4.75 2qr1G1 ASP 281 HB2 0.09 0.08 0.09 -0.04 2.71 2.92 2qr1G1 ASP 281 HB3 0.09 0.08 0.06 -0.04 2.70 2.88 2qr1G1 ALA 282 H 0.06 0.45 0.08 -0.55 8.40 8.44 2qr1G1 ALA 282 HA 0.10 0.02 0.45 -0.75 4.34 4.15 2qr1G1 ALA 282 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 2qr1G1 ILE 283 H -0.01 0.53 -0.28 -0.55 8.25 7.95 2qr1G1 ILE 283 HA 0.07 0.09 0.41 -0.75 4.18 3.99 2qr1G1 ILE 283 HB -0.08 0.07 0.09 -0.04 1.89 1.92 2qr1G1 ILE 283 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 2qr1G1 ILE 283 HG13 -0.12 0.13 -0.05 -0.04 1.21 1.13 2qr1G1 ILE 283 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 2qr1G1 ILE 283 HD13 -0.32 -0.04 -0.14 -0.04 0.88 0.34 2qr1G1 LYS 284 H -0.03 0.38 -0.25 -0.55 8.42 7.97 2qr1G1 LYS 284 HA -0.14 -0.01 0.33 -0.75 4.32 3.74 2qr1G1 LYS 284 HB2 -0.13 0.09 0.15 -0.04 1.87 1.94 2qr1G1 LYS 284 HB3 -0.34 0.08 0.15 -0.04 1.79 1.63 2qr1G1 LYS 284 HG2 -0.96 -0.03 -0.14 -0.04 1.46 0.28 2qr1G1 LYS 284 HG3 -0.27 -0.02 0.00 -0.04 1.46 1.13 2qr1G1 LYS 284 HD2 -0.13 0.12 -0.13 -0.04 1.69 1.51 2qr1G1 LYS 284 HD3 -0.12 -0.04 -0.03 -0.04 1.68 1.46 2qr1G1 LYS 284 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.82 2qr1G1 LYS 284 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 2qr1G1 HIS 285 H 0.03 0.29 -0.49 -0.55 8.41 7.70 2qr1G1 HIS 285 HA 0.03 0.18 0.78 -0.75 4.63 4.87 2qr1G1 HIS 285 HB2 0.03 0.04 0.01 -0.04 3.26 3.30 2qr1G1 HIS 285 HB3 0.02 -0.08 0.11 -0.04 3.20 3.21 2qr1G1 HIS 285 HD2 0.02 0.11 -0.01 -0.04 6.97 7.04 2qr1G1 HIS 285 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 2qr1G1 SER 286 H 0.08 0.44 -0.06 -0.55 8.46 8.38 2qr1G1 SER 286 HA 0.04 0.07 0.67 -0.75 4.49 4.51 2qr1G1 SER 286 HB2 0.10 0.11 -0.08 -0.04 3.95 4.04 2qr1G1 SER 286 HB3 0.07 -0.07 -0.07 -0.04 3.93 3.83 2qr1G1 ARG 287 H -0.13 0.17 0.09 -0.55 8.46 8.03 2qr1G1 ARG 287 HA -0.79 0.15 0.63 -0.75 4.34 3.57 2qr1G1 ARG 287 HB2 -0.25 0.01 0.19 -0.04 1.90 1.82 2qr1G1 ARG 287 HB3 -0.54 -0.06 0.13 -0.04 1.80 1.29 2qr1G1 ARG 287 HG2 -0.82 -0.03 -0.01 -0.04 1.67 0.77 2qr1G1 ARG 287 HG3 -0.22 0.06 -0.06 -0.04 1.67 1.41 2qr1G1 ARG 287 HD2 -0.06 -0.00 0.00 -0.04 3.22 3.12 2qr1G1 ARG 287 HD3 -0.08 0.04 0.02 -0.04 3.22 3.16 2qr1G1 VAL 288 H -0.38 0.38 0.12 -0.55 8.24 7.81 2qr1G1 VAL 288 HA -0.80 0.14 0.71 -0.75 4.13 3.43 2qr1G1 VAL 288 HB -0.21 0.01 -0.02 -0.04 2.12 1.85 2qr1G1 VAL 288 HG13 -0.31 -0.04 -0.21 -0.04 0.97 0.37 2qr1G1 VAL 288 HG23 -0.46 0.05 -0.25 -0.04 0.95 0.25 2qr1G1 HIS 289 H -0.33 0.20 0.15 -0.55 8.41 7.89 2qr1G1 HIS 289 HA -0.13 0.22 0.97 -0.75 4.63 4.94 2qr1G1 HIS 289 HB2 -0.12 0.03 0.06 -0.04 3.26 3.19 2qr1G1 HIS 289 HB3 -0.09 -0.08 0.15 -0.04 3.20 3.14 2qr1G1 HIS 289 HD2 -0.13 0.00 -0.04 -0.04 6.97 6.76 2qr1G1 HIS 289 HE1 -0.23 -0.00 -0.03 -0.04 7.75 7.43 2qr1G1 ARG 290 H -0.20 0.24 0.11 -0.55 8.46 8.06 2qr1G1 ARG 290 HA -0.16 0.08 0.47 -0.75 4.34 3.97 2qr1G1 ARG 290 HB2 -0.33 0.03 -0.00 -0.04 1.90 1.56 2qr1G1 ARG 290 HB3 -0.14 0.21 0.01 -0.04 1.80 1.84 2qr1G1 ARG 290 HG2 -0.13 -0.12 -0.29 -0.04 1.67 1.08 2qr1G1 ARG 290 HG3 -0.53 0.04 -0.35 -0.04 1.67 0.79 2qr1G1 ARG 290 HD2 -0.13 -0.02 -0.20 -0.04 3.22 2.83 2qr1G1 ARG 290 HD3 -0.34 0.04 -0.18 -0.04 3.22 2.69 2qr1G1 LEU 291 H -0.25 0.90 0.30 -0.55 8.37 8.77 2qr1G1 LEU 291 HA -0.12 0.29 0.89 -0.75 4.35 4.65 2qr1G1 LEU 291 HB2 -0.12 0.02 0.08 -0.04 1.64 1.58 2qr1G1 LEU 291 HB3 -0.07 -0.00 -0.18 -0.04 1.64 1.35 2qr1G1 LEU 291 HG -0.09 -0.05 -0.39 -0.04 1.64 1.06 2qr1G1 LEU 291 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 2qr1G1 LEU 291 HD23 0.04 0.01 -0.36 -0.04 0.89 0.55 2qr1G1 PHE 292 H 0.00 0.69 0.32 -0.55 8.34 8.80 2qr1G1 PHE 292 HA -0.09 0.14 1.06 -0.75 4.62 4.98 2qr1G1 PHE 292 HB2 -0.01 0.03 0.11 -0.04 3.15 3.23 2qr1G1 PHE 292 HB3 -0.04 0.03 0.01 -0.04 3.06 3.01 2qr1G1 PHE 292 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.26 2qr1G1 PHE 292 HE2 0.02 0.01 -0.12 -0.04 7.38 7.24 2qr1G1 PHE 292 HZ 0.03 -0.07 -0.23 -0.04 7.32 7.01 2qr1G1 VAL 293 H -0.05 0.63 0.28 -0.55 8.24 8.55 2qr1G1 VAL 293 HA 0.02 0.36 0.86 -0.75 4.13 4.61 2qr1G1 VAL 293 HB -0.25 -0.08 -0.02 -0.04 2.12 1.73 2qr1G1 VAL 293 HG13 0.13 0.02 -0.36 -0.04 0.97 0.73 2qr1G1 VAL 293 HG23 -0.27 0.01 -0.25 -0.04 0.95 0.40 2qr1G1 VAL 294 H 0.05 0.59 0.35 -0.55 8.24 8.69 2qr1G1 VAL 294 HA 0.04 0.33 0.92 -0.75 4.13 4.66 2qr1G1 VAL 294 HB 0.02 -0.15 -0.14 -0.04 2.12 1.81 2qr1G1 VAL 294 HG13 0.04 0.01 -0.45 -0.04 0.97 0.52 2qr1G1 VAL 294 HG23 0.04 0.04 -0.17 -0.04 0.95 0.82 2qr1G1 ASP 295 H 0.03 0.24 0.17 -0.55 8.40 8.30 2qr1G1 ASP 295 HA 0.05 0.19 0.89 -0.75 4.63 5.01 2qr1G1 ASP 295 HB2 0.03 -0.12 0.23 -0.04 2.71 2.81 2qr1G1 ASP 295 HB3 0.05 0.13 0.05 -0.04 2.70 2.89 2qr1G1 GLU 296 H 0.03 0.17 0.16 -0.55 8.60 8.40 2qr1G1 GLU 296 HA 0.02 0.10 0.41 -0.75 4.29 4.07 2qr1G1 GLU 296 HB2 0.02 -0.05 0.17 -0.04 2.09 2.18 2qr1G1 GLU 296 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2qr1G1 GLU 296 HG2 0.01 0.05 0.05 -0.04 2.34 2.42 2qr1G1 GLU 296 HG3 0.02 0.01 0.09 -0.04 2.34 2.41 2qr1G1 ASN 297 H 0.02 0.03 -0.19 -0.55 8.53 7.85 2qr1G1 ASN 297 HA 0.01 0.21 0.48 -0.75 4.76 4.71 2qr1G1 ASN 297 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 2qr1G1 ASN 297 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 2qr1G1 ASN 297 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2qr1G1 ASN 297 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2qr1G1 LEU 298 H 0.01 0.48 -0.58 -0.55 8.37 7.73 2qr1G1 LEU 298 HA 0.01 0.08 0.23 -0.75 4.35 3.91 2qr1G1 LEU 298 HB2 -0.00 0.24 -0.19 -0.04 1.64 1.65 2qr1G1 LEU 298 HB3 -0.01 -0.08 0.26 -0.04 1.64 1.78 2qr1G1 LEU 298 HG 0.00 0.05 -0.10 -0.04 1.64 1.56 2qr1G1 LEU 298 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2qr1G1 LEU 298 HD23 0.00 0.02 -0.00 -0.04 0.89 0.86 2qr1G1 LYS 299 H 0.01 -0.12 -0.27 -0.55 8.42 7.49 2qr1G1 LYS 299 HA -0.00 0.32 0.87 -0.75 4.32 4.75 2qr1G1 LYS 299 HB2 0.01 -0.05 -0.09 -0.04 1.87 1.70 2qr1G1 LYS 299 HB3 0.02 -0.11 -0.02 -0.04 1.79 1.64 2qr1G1 LYS 299 HG2 0.01 0.15 0.06 -0.04 1.46 1.64 2qr1G1 LYS 299 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 2qr1G1 LYS 299 HD2 0.02 -0.12 -0.05 -0.04 1.69 1.50 2qr1G1 LYS 299 HD3 0.03 0.07 -0.10 -0.04 1.68 1.64 2qr1G1 LYS 299 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2qr1G1 LYS 299 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 2qr1G1 LEU 300 H -0.01 0.46 0.23 -0.55 8.37 8.50 2qr1G1 LEU 300 HA 0.00 0.07 0.47 -0.75 4.35 4.13 2qr1G1 LEU 300 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.55 2qr1G1 LEU 300 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 2qr1G1 LEU 300 HG -0.01 -0.00 -0.18 -0.04 1.64 1.41 2qr1G1 LEU 300 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2qr1G1 LEU 300 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2qr1G1 GLU 301 H 0.01 0.71 0.49 -0.55 8.60 9.27 2qr1G1 GLU 301 HA 0.09 0.18 0.95 -0.75 4.29 4.75 2qr1G1 GLU 301 HB2 0.13 -0.01 -0.11 -0.04 2.09 2.05 2qr1G1 GLU 301 HB3 0.25 -0.02 0.04 -0.04 1.99 2.22 2qr1G1 GLU 301 HG2 0.07 0.04 -0.41 -0.04 2.34 2.00 2qr1G1 GLU 301 HG3 0.08 -0.03 -0.21 -0.04 2.34 2.14 2qr1G1 GLY 302 H -0.09 0.23 0.33 -0.55 8.43 8.36 2qr1G1 GLY 302 HA2 -0.21 0.05 0.44 -0.51 4.01 3.77 2qr1G1 GLY 302 HA3 -0.74 0.16 0.53 -0.51 4.01 3.45 2qr1G1 ILE 303 H -0.48 0.61 0.36 -0.55 8.25 8.19 2qr1G1 ILE 303 HA -0.21 0.19 1.18 -0.75 4.18 4.58 2qr1G1 ILE 303 HB -0.12 -0.02 0.15 -0.04 1.89 1.85 2qr1G1 ILE 303 HG12 0.35 0.03 -0.15 -0.04 1.49 1.67 2qr1G1 ILE 303 HG13 0.00 -0.14 -0.48 -0.04 1.21 0.55 2qr1G1 ILE 303 HG23 -0.28 -0.02 -0.19 -0.04 0.93 0.40 2qr1G1 ILE 303 HD13 0.12 0.02 -0.04 -0.04 0.88 0.93 2qr1G1 LEU 304 H -0.26 0.92 0.35 -0.55 8.37 8.83 2qr1G1 LEU 304 HA -0.14 0.08 1.02 -0.75 4.35 4.55 2qr1G1 LEU 304 HB2 -0.14 0.04 -0.10 -0.04 1.64 1.40 2qr1G1 LEU 304 HB3 -0.13 -0.01 0.14 -0.04 1.64 1.60 2qr1G1 LEU 304 HG -0.08 0.01 -0.24 -0.04 1.64 1.29 2qr1G1 LEU 304 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2qr1G1 LEU 304 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 2qr1G1 SER 305 H -0.08 0.14 0.18 -0.55 8.46 8.15 2qr1G1 SER 305 HA -0.12 0.18 0.74 -0.75 4.49 4.54 2qr1G1 SER 305 HB2 -0.08 0.09 0.01 -0.04 3.95 3.93 2qr1G1 SER 305 HB3 -0.03 -0.08 0.12 -0.04 3.93 3.90 2qr1G1 LEU 306 H -0.03 0.31 0.20 -0.55 8.37 8.30 2qr1G1 LEU 306 HA -0.04 0.10 0.31 -0.75 4.35 3.97 2qr1G1 LEU 306 HB2 0.02 -0.02 0.16 -0.04 1.64 1.77 2qr1G1 LEU 306 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 2qr1G1 LEU 306 HG 0.04 0.26 0.03 -0.04 1.64 1.93 2qr1G1 LEU 306 HD13 0.17 0.03 -0.00 -0.04 0.93 1.08 2qr1G1 LEU 306 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2qr1G1 ALA 307 H 0.01 0.11 -0.02 -0.55 8.40 7.95 2qr1G1 ALA 307 HA 0.04 0.14 0.48 -0.75 4.34 4.25 2qr1G1 ALA 307 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2qr1G1 ASP 308 H 0.02 -0.00 -0.23 -0.55 8.40 7.64 2qr1G1 ASP 308 HA 0.08 0.10 0.35 -0.75 4.63 4.41 2qr1G1 ASP 308 HB2 -0.01 0.31 0.22 -0.04 2.71 3.18 2qr1G1 ASP 308 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 2qr1G1 ILE 309 H 0.02 0.35 -0.28 -0.55 8.25 7.79 2qr1G1 ILE 309 HA 0.11 0.03 0.39 -0.75 4.18 3.96 2qr1G1 ILE 309 HB -0.04 0.08 0.10 -0.04 1.89 1.98 2qr1G1 ILE 309 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.29 2qr1G1 ILE 309 HG13 -0.02 -0.07 -0.11 -0.04 1.21 0.96 2qr1G1 ILE 309 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.62 2qr1G1 ILE 309 HD13 -0.12 0.03 -0.23 -0.04 0.88 0.52 2qr1G1 LEU 310 H 0.05 0.56 -0.00 -0.55 8.37 8.43 2qr1G1 LEU 310 HA 0.09 0.00 0.38 -0.75 4.35 4.06 2qr1G1 LEU 310 HB2 0.04 0.15 0.23 -0.04 1.64 2.02 2qr1G1 LEU 310 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 2qr1G1 LEU 310 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 2qr1G1 LEU 310 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2qr1G1 LEU 310 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2qr1G1 ASN 311 H 0.10 0.90 -0.02 -0.55 8.53 8.96 2qr1G1 ASN 311 HA 0.11 -0.01 0.34 -0.75 4.76 4.45 2qr1G1 ASN 311 HB2 0.17 0.02 0.01 -0.04 2.88 3.03 2qr1G1 ASN 311 HB3 0.27 0.00 -0.01 -0.04 2.79 3.01 2qr1G1 ASN 311 HD21 0.10 0.05 -0.05 -0.04 7.03 7.08 2qr1G1 ASN 311 HD22 0.11 -0.08 -0.18 -0.04 7.74 7.55 2qr1G1 TYR 312 H 0.25 0.43 -0.23 -0.55 8.29 8.19 2qr1G1 TYR 312 HA 0.11 0.06 0.42 -0.75 4.56 4.40 2qr1G1 TYR 312 HB2 0.09 0.06 0.17 -0.04 3.06 3.34 2qr1G1 TYR 312 HB3 0.09 0.02 0.09 -0.04 2.98 3.15 2qr1G1 TYR 312 HD2 0.09 0.03 -0.01 -0.04 7.15 7.21 2qr1G1 TYR 312 HE2 0.06 -0.03 0.03 -0.04 6.85 6.87 2qr1G1 ILE 313 H 0.14 0.35 -0.35 -0.55 8.25 7.84 2qr1G1 ILE 313 HA -0.01 0.16 0.83 -0.75 4.18 4.41 2qr1G1 ILE 313 HB 0.07 -0.08 0.02 -0.04 1.89 1.86 2qr1G1 ILE 313 HG12 0.11 0.31 0.22 -0.04 1.49 2.09 2qr1G1 ILE 313 HG13 0.09 -0.06 -0.14 -0.04 1.21 1.06 2qr1G1 ILE 313 HG23 0.24 0.01 -0.08 -0.04 0.93 1.06 2qr1G1 ILE 313 HD13 0.25 -0.03 -0.09 -0.04 0.88 0.97 2qr1G1 ILE 314 H -0.00 0.55 0.07 -0.55 8.25 8.32 2qr1G1 ILE 314 HA -0.07 0.01 0.33 -0.75 4.18 3.70 2qr1G1 ILE 314 HB -0.23 -0.09 -0.00 -0.04 1.89 1.52 2qr1G1 ILE 314 HG12 -0.15 0.09 -0.13 -0.04 1.49 1.26 2qr1G1 ILE 314 HG13 -0.66 0.09 -0.14 -0.04 1.21 0.45 2qr1G1 ILE 314 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.84 2qr1G1 ILE 314 HD13 -0.39 -0.03 -0.22 -0.04 0.88 0.20 2qr1G1 TYR 315 H 0.02 0.37 -0.22 -0.55 8.29 7.92 2qr1G1 TYR 315 HA -0.01 0.03 0.69 -0.75 4.56 4.51 2qr1G1 TYR 315 HB2 -0.02 0.14 0.06 -0.04 3.06 3.20 2qr1G1 TYR 315 HB3 -0.02 0.06 0.01 -0.04 2.98 2.99 2qr1G1 TYR 315 HD2 0.01 0.05 0.03 -0.04 7.15 7.19 2qr1G1 TYR 315 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2qr1G1 ASP 316 H 0.13 0.05 0.13 -0.55 8.40 8.15 2qr1G1 ASP 316 HA -0.00 0.06 0.53 -0.75 4.63 4.46 2qr1G1 LYS 317 H -0.03 0.04 0.05 -0.55 8.42 7.93 2qr1G1 LYS 317 HA -0.04 0.26 0.40 -0.75 4.32 4.19 2qr1G1 ASP 328 HA -0.05 -0.11 0.23 -0.75 4.63 3.95 2qr1G1 ASP 328 HB2 -0.02 -0.05 0.06 -0.04 2.71 2.65 2qr1G1 ASP 328 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.72 2qr1G1 ASN 329 H -0.09 0.22 0.03 -0.55 8.53 8.14 2qr1G1 ASN 329 HA -0.46 -0.02 -0.13 -0.75 4.76 3.39 2qr1G1 ASN 329 HB2 -0.19 0.11 0.29 -0.04 2.88 3.04 2qr1G1 ASN 329 HB3 -0.33 -0.04 0.19 -0.04 2.79 2.58 2qr1G1 ASN 329 HD21 -0.11 -0.00 0.02 -0.04 7.03 6.89 2qr1G1 ASN 329 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 2qr1G1 PHE 330 H -0.01 0.26 0.20 -0.55 8.34 8.24 2qr1G1 PHE 330 HA 0.04 0.21 0.48 -0.75 4.62 4.60 2qr1G1 PHE 330 HB2 0.02 0.03 -0.11 -0.04 3.15 3.04 2qr1G1 PHE 330 HB3 0.02 -0.02 0.01 -0.04 3.06 3.03 2qr1G1 PHE 330 HD2 0.02 0.02 -0.13 -0.04 7.28 7.15 2qr1G1 PHE 330 HE2 0.03 0.05 -0.06 -0.04 7.38 7.35 2qr1G1 PHE 330 HZ -0.02 0.10 -0.02 -0.04 7.32 7.34 2qr1G1 GLU 331 H 0.24 0.09 0.19 -0.55 8.60 8.57 2qr1G1 GLU 331 HA 0.10 0.16 0.99 -0.75 4.29 4.79 2qr1G1 GLU 331 HB2 0.12 0.04 0.02 -0.04 2.09 2.23 2qr1G1 GLU 331 HB3 0.10 -0.13 0.04 -0.04 1.99 1.97 2qr1G1 GLU 331 HG2 0.06 0.09 -0.09 -0.04 2.34 2.36 2qr1G1 GLU 331 HG3 0.07 0.09 -0.02 -0.04 2.34 2.44 2qr1G1 SER 332 H 0.06 0.18 0.12 -0.55 8.46 8.28 2qr1G1 SER 332 HA 0.04 0.10 0.44 -0.75 4.49 4.31 2qr1G1 SER 332 HB2 0.04 0.20 -0.11 -0.04 3.95 4.04 2qr1G1 SER 332 HB3 0.04 -0.12 -0.20 -0.04 3.93 3.61 2qr1G1 ALA 333 H 0.03 0.14 0.13 -0.55 8.40 8.15 2qr1G1 ALA 333 HA 0.03 -0.10 0.39 -0.75 4.34 3.91 2qr1G1 ALA 333 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2qr1G1 VAL 334 H 0.03 -0.04 0.08 -0.55 8.24 7.76 2qr1G1 VAL 334 HA 0.00 0.32 0.68 -0.75 4.13 4.38 2qr1G1 VAL 334 HB 0.03 -0.25 0.07 -0.04 2.12 1.93 2qr1G1 VAL 334 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.96 2qr1G1 VAL 334 HG23 0.03 0.10 -0.07 -0.04 0.95 0.97