============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 7.927 -0.906 39.774 -99.200 -91.000 PHE 4 1.000 3.297 1.625 39.413 -99.200 -91.000 HIS 9 0.900 12.303 0.146 29.423 -99.200 -91.000 TYR 22 0.840 6.946 6.468 21.458 -99.200 -91.000 TRP 45 1.040 21.994 27.120 15.029 -99.200 -91.000 TRP6 45 1.020 23.108 25.980 13.309 -99.200 -91.000 HIS 46 0.900 21.653 34.166 18.257 -99.200 -91.000 TYR 50 0.840 31.255 31.239 12.896 -99.200 -91.000 PHE 52 1.000 25.562 29.962 10.640 -99.200 -91.000 PHE 56 1.000 15.906 25.574 8.004 -99.200 -91.000 HIS 58 0.900 24.071 14.319 4.788 -99.200 -91.000 PHE 68 1.000 23.085 23.251 -1.945 -99.200 -91.000 TRP 86 1.040 33.439 19.479 -3.416 -99.200 -91.000 TRP6 86 1.020 33.711 21.592 -2.370 -99.200 -91.000 HIS 89 0.900 36.542 11.395 -9.852 -99.200 -91.000 TYR 103 0.840 18.243 6.375 -9.972 -99.200 -91.000 HIS 119 0.900 32.398 9.001 -3.231 -99.200 -91.000 HIS 177 0.900 36.847 2.597 16.536 -99.200 -91.000 PHE 185 1.000 41.864 16.246 15.487 -99.200 -91.000 TYR 201 0.840 22.187 11.193 29.663 -99.200 -91.000 HIS 206 0.900 30.832 8.845 28.094 -99.200 -91.000 TYR 244 0.840 29.201 19.467 28.363 -99.200 -91.000 TYR 252 0.840 22.055 25.446 24.316 -99.200 -91.000 HIS 254 0.900 23.796 25.770 19.369 -99.200 -91.000 TYR 295 0.840 18.820 11.789 -10.829 -99.200 -91.000 PHE 296 1.000 20.682 13.525 -0.185 -99.200 -91.000 TRP 297 1.040 25.550 10.643 -4.076 -99.200 -91.000 TRP6 297 1.020 25.013 11.713 -6.088 -99.200 -91.000 HIS 303 0.900 32.451 0.787 3.098 -99.200 -91.000 PHE 306 1.000 27.171 -3.930 4.864 -99.200 -91.000 HIS 325 0.900 15.041 32.679 3.108 -99.200 -91.000 TRP 331 1.040 1.656 18.185 -1.365 -99.200 -91.000 TRP6 331 1.020 1.998 19.130 -3.507 -99.200 -91.000 PHE 336 1.000 12.181 22.470 4.142 -99.200 -91.000 TYR 349 0.840 5.999 27.461 22.702 -99.200 -91.000 PHE 355 1.000 7.742 24.472 18.393 -99.200 -91.000 HIS 361 0.900 -2.021 16.013 21.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qr6A1 ASN -5 HA 0.17 0.02 0.23 -0.75 4.76 4.43 2qr6A1 ASN -5 HB2 0.07 -0.05 0.09 -0.04 2.88 2.95 2qr6A1 ASN -5 HB3 0.07 0.04 -0.05 -0.04 2.79 2.81 2qr6A1 ASN -5 HD21 0.04 0.03 0.02 -0.04 7.03 7.07 2qr6A1 ASN -5 HD22 0.04 0.02 0.00 -0.04 7.74 7.76 2qr6A1 LEU -4 H 0.07 0.20 0.12 -0.55 8.37 8.22 2qr6A1 LEU -4 HA 0.05 0.09 0.43 -0.75 4.35 4.17 2qr6A1 LEU -4 HB2 0.04 0.00 0.09 -0.04 1.64 1.74 2qr6A1 LEU -4 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 2qr6A1 LEU -4 HG 0.03 -0.01 0.08 -0.04 1.64 1.70 2qr6A1 LEU -4 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2qr6A1 LEU -4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2qr6A1 TYR -3 H 0.14 0.13 -0.16 -0.55 8.29 7.84 2qr6A1 TYR -3 HA -0.10 0.07 0.42 -0.75 4.56 4.20 2qr6A1 TYR -3 HB2 -0.14 -0.01 0.08 -0.04 3.06 2.95 2qr6A1 TYR -3 HB3 -0.25 -0.01 0.08 -0.04 2.98 2.76 2qr6A1 TYR -3 HD2 -0.79 -0.02 -0.06 -0.04 7.15 6.24 2qr6A1 TYR -3 HE2 -0.37 -0.00 -0.05 -0.04 6.85 6.39 2qr6A1 PHE -2 H 0.18 0.08 -0.16 -0.55 8.34 7.89 2qr6A1 PHE -2 HA -0.13 0.09 0.44 -0.75 4.62 4.27 2qr6A1 PHE -2 HB2 0.06 0.01 0.09 -0.04 3.15 3.27 2qr6A1 PHE -2 HB3 0.02 0.04 0.01 -0.04 3.06 3.09 2qr6A1 PHE -2 HD2 0.07 0.05 0.03 -0.04 7.28 7.39 2qr6A1 PHE -2 HE2 0.10 -0.00 -0.00 -0.04 7.38 7.43 2qr6A1 PHE -2 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.36 2qr6A1 GLN -1 H 0.12 0.60 -0.15 -0.55 8.47 8.50 2qr6A1 GLN -1 HA 0.08 0.02 0.43 -0.75 4.36 4.13 2qr6A1 GLN -1 HB2 0.06 -0.04 0.11 -0.04 2.15 2.23 2qr6A1 GLN -1 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.96 2qr6A1 GLN -1 HG2 0.06 -0.04 0.01 -0.04 2.40 2.38 2qr6A1 GLN -1 HG3 0.09 0.21 0.08 -0.04 2.39 2.74 2qr6A1 GLN -1 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2qr6A1 GLN -1 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 2qr6A1 GLY 0 H 0.01 0.51 -0.17 -0.55 8.43 8.23 2qr6A1 GLY 0 HA2 0.14 -0.05 0.25 -0.51 4.01 3.84 2qr6A1 GLY 0 HA3 -0.03 0.04 0.24 -0.51 4.01 3.75 2qr6A1 ARG 2 HA 0.04 -0.11 0.40 -0.75 4.34 3.91 2qr6A1 ARG 2 HB2 0.06 -0.03 0.16 -0.04 1.90 2.04 2qr6A1 ARG 2 HB3 0.05 0.12 0.19 -0.04 1.80 2.12 2qr6A1 ARG 2 HG2 0.04 -0.02 -0.15 -0.04 1.67 1.51 2qr6A1 ARG 2 HG3 0.03 -0.07 0.05 -0.04 1.67 1.65 2qr6A1 ARG 2 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.13 2qr6A1 ARG 2 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2qr6A1 ASP 3 H 0.08 0.61 -0.68 -0.55 8.40 7.86 2qr6A1 ASP 3 HA 0.02 0.01 0.56 -0.75 4.63 4.47 2qr6A1 HIS 4 H 0.12 0.34 0.17 -0.55 8.41 8.49 2qr6A1 HIS 4 HA -0.02 0.10 1.06 -0.75 4.63 5.01 2qr6A1 HIS 4 HB2 -0.04 0.12 0.11 -0.04 3.26 3.41 2qr6A1 HIS 4 HB3 -0.03 -0.09 0.14 -0.04 3.20 3.18 2qr6A1 HIS 4 HD2 -0.02 -0.08 -0.27 -0.04 6.97 6.55 2qr6A1 HIS 4 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 2qr6A1 VAL 5 H 0.05 0.53 0.39 -0.55 8.24 8.66 2qr6A1 VAL 5 HA 0.02 0.19 0.72 -0.75 4.13 4.30 2qr6A1 VAL 5 HB -0.00 0.05 0.04 -0.04 2.12 2.17 2qr6A1 VAL 5 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.69 2qr6A1 VAL 5 HG23 -0.01 -0.02 -0.28 -0.04 0.95 0.60 2qr6A1 GLU 6 H 0.01 0.21 0.10 -0.55 8.60 8.37 2qr6A1 GLU 6 HA 0.01 0.15 0.87 -0.75 4.29 4.56 2qr6A1 GLU 6 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 2qr6A1 GLU 6 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 2qr6A1 GLU 6 HG2 0.00 0.00 -0.19 -0.04 2.34 2.11 2qr6A1 GLU 6 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2qr6A1 ILE 7 H 0.01 0.45 0.27 -0.55 8.25 8.43 2qr6A1 ILE 7 HA -0.00 0.07 0.63 -0.75 4.18 4.12 2qr6A1 ILE 7 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 2qr6A1 ILE 7 HG12 0.00 -0.02 -0.21 -0.04 1.49 1.22 2qr6A1 ILE 7 HG13 -0.00 0.01 -0.17 -0.04 1.21 1.01 2qr6A1 ILE 7 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2qr6A1 ILE 7 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 2qr6A1 GLY 8 H 0.00 0.47 0.18 -0.55 8.43 8.54 2qr6A1 GLY 8 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 2qr6A1 GLY 8 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2qr6A1 ILE 9 H 0.00 0.14 0.10 -0.55 8.25 7.94 2qr6A1 ILE 9 HA 0.00 0.01 0.31 -0.75 4.18 3.75 2qr6A1 ILE 9 HB 0.00 0.01 0.17 -0.04 1.89 2.03 2qr6A1 ILE 9 HG12 0.00 0.02 0.05 -0.04 1.49 1.53 2qr6A1 ILE 9 HG13 0.00 -0.04 0.11 -0.04 1.21 1.24 2qr6A1 ILE 9 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 2qr6A1 ILE 9 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2qr6A1 GLY 10 H -0.00 0.10 0.22 -0.55 8.43 8.20 2qr6A1 GLY 10 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2qr6A1 GLY 10 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 2qr6A1 ARG 11 H 0.00 0.52 -0.11 -0.55 8.46 8.32 2qr6A1 ARG 11 HA 0.00 0.15 0.83 -0.75 4.34 4.57 2qr6A1 ARG 11 HB2 0.00 0.10 -0.22 -0.04 1.90 1.73 2qr6A1 ARG 11 HB3 0.00 -0.16 -0.00 -0.04 1.80 1.60 2qr6A1 ARG 11 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.54 2qr6A1 ARG 11 HG3 0.01 0.07 -0.07 -0.04 1.67 1.64 2qr6A1 ARG 11 HD2 0.00 0.01 0.15 -0.04 3.22 3.34 2qr6A1 ARG 11 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2qr6A1 GLU 12 H 0.01 0.20 0.18 -0.55 8.60 8.45 2qr6A1 GLU 12 HA 0.03 0.20 1.18 -0.75 4.29 4.94 2qr6A1 GLU 12 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 2qr6A1 GLU 12 HB3 0.08 0.07 0.10 -0.04 1.99 2.20 2qr6A1 ALA 13 H 0.06 0.61 0.42 -0.55 8.40 8.94 2qr6A1 ALA 13 HA 0.03 0.11 0.73 -0.75 4.34 4.45 2qr6A1 ALA 13 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2qr6A1 ARG 14 H -0.05 0.15 0.17 -0.55 8.46 8.17 2qr6A1 ARG 14 HA -0.63 0.28 0.94 -0.75 4.34 4.18 2qr6A1 ARG 14 HB2 -0.13 -0.04 0.08 -0.04 1.90 1.78 2qr6A1 ARG 14 HB3 -0.11 -0.08 0.12 -0.04 1.80 1.69 2qr6A1 ARG 14 HG2 -0.19 0.20 -0.20 -0.04 1.67 1.43 2qr6A1 ARG 14 HG3 -0.44 0.08 0.06 -0.04 1.67 1.32 2qr6A1 ARG 14 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2qr6A1 ARG 14 HD3 -0.05 -0.09 -0.04 -0.04 3.22 3.01 2qr6A1 ARG 15 H -0.25 0.80 0.31 -0.55 8.46 8.77 2qr6A1 ARG 15 HA -0.20 0.00 0.56 -0.75 4.34 3.95 2qr6A1 ARG 15 HB2 -0.11 0.00 0.00 -0.04 1.90 1.75 2qr6A1 ARG 15 HB3 -0.09 0.10 0.18 -0.04 1.80 1.95 2qr6A1 ARG 15 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 2qr6A1 ARG 15 HG3 -0.39 0.00 -0.19 -0.04 1.67 1.05 2qr6A1 ARG 15 HD2 -0.30 -0.04 -0.02 -0.04 3.22 2.82 2qr6A1 ARG 15 HD3 -0.32 0.00 0.08 -0.04 3.22 2.94 2qr6A1 THR 16 H -0.32 0.21 0.25 -0.55 8.28 7.88 2qr6A1 THR 16 HA -0.16 0.22 0.87 -0.75 4.39 4.57 2qr6A1 THR 16 HB -0.05 -0.13 0.14 -0.04 4.32 4.24 2qr6A1 THR 16 HG23 -0.07 0.07 -0.24 -0.04 1.22 0.93 2qr6A1 TYR 17 H 0.04 0.15 0.17 -0.55 8.29 8.10 2qr6A1 TYR 17 HA -0.01 0.15 0.92 -0.75 4.56 4.87 2qr6A1 TYR 17 HB2 -0.01 -0.02 -0.08 -0.04 3.06 2.91 2qr6A1 TYR 17 HB3 -0.00 0.09 -0.10 -0.04 2.98 2.93 2qr6A1 TYR 17 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.98 2qr6A1 TYR 17 HE2 -0.02 0.07 -0.12 -0.04 6.85 6.74 2qr6A1 SER 18 H 0.10 0.17 0.19 -0.55 8.46 8.37 2qr6A1 SER 18 HA 0.04 0.12 0.76 -0.75 4.49 4.66 2qr6A1 SER 18 HB2 0.02 -0.06 0.22 -0.04 3.95 4.10 2qr6A1 SER 18 HB3 0.02 0.12 0.12 -0.04 3.93 4.15 2qr6A1 LEU 19 H 0.03 0.14 0.24 -0.55 8.37 8.23 2qr6A1 LEU 19 HA 0.03 0.21 0.55 -0.75 4.35 4.39 2qr6A1 LEU 19 HB2 0.02 -0.06 0.22 -0.04 1.64 1.78 2qr6A1 LEU 19 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 2qr6A1 LEU 19 HG 0.02 -0.05 0.13 -0.04 1.64 1.70 2qr6A1 LEU 19 HD13 0.02 0.05 0.06 -0.04 0.93 1.02 2qr6A1 LEU 19 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 2qr6A1 ASP 20 H 0.03 -0.01 -0.07 -0.55 8.40 7.80 2qr6A1 ASP 20 HA 0.03 0.00 0.31 -0.75 4.63 4.22 2qr6A1 ASP 20 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 2qr6A1 ASP 20 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 2qr6A1 ASP 21 H 0.06 0.10 -0.50 -0.55 8.40 7.51 2qr6A1 ASP 21 HA 0.06 0.16 0.57 -0.75 4.63 4.67 2qr6A1 ASP 21 HB2 0.16 0.16 0.07 -0.04 2.71 3.06 2qr6A1 ASP 21 HB3 0.18 0.04 0.09 -0.04 2.70 2.97 2qr6A1 ILE 22 H 0.04 0.35 -0.27 -0.55 8.25 7.81 2qr6A1 ILE 22 HA 0.01 0.26 1.12 -0.75 4.18 4.81 2qr6A1 ILE 22 HB -0.02 0.06 0.11 -0.04 1.89 2.00 2qr6A1 ILE 22 HG12 0.02 -0.04 0.10 -0.04 1.49 1.53 2qr6A1 ILE 22 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.98 2qr6A1 ILE 22 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.66 2qr6A1 ILE 22 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 2qr6A1 SER 23 H 0.01 0.56 0.35 -0.55 8.46 8.84 2qr6A1 SER 23 HA 0.01 0.06 0.54 -0.75 4.49 4.35 2qr6A1 SER 23 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2qr6A1 SER 23 HB3 0.03 0.07 -0.05 -0.04 3.93 3.94 2qr6A1 VAL 24 H 0.00 0.09 0.14 -0.55 8.24 7.93 2qr6A1 VAL 24 HA -0.11 0.31 0.72 -0.75 4.13 4.31 2qr6A1 VAL 24 HB -0.03 0.10 0.03 -0.04 2.12 2.18 2qr6A1 VAL 24 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 2qr6A1 VAL 24 HG23 0.15 -0.03 -0.08 -0.04 0.95 0.95 2qr6A1 VAL 25 H -0.12 0.56 0.23 -0.55 8.24 8.36 2qr6A1 VAL 25 HA -0.13 0.11 0.85 -0.75 4.13 4.22 2qr6A1 VAL 25 HB -0.18 0.03 -0.09 -0.04 2.12 1.84 2qr6A1 VAL 25 HG13 -0.14 -0.01 -0.32 -0.04 0.97 0.45 2qr6A1 VAL 25 HG23 -0.79 0.02 -0.40 -0.04 0.95 -0.26 2qr6A1 SER 26 H -0.02 0.16 0.11 -0.55 8.46 8.17 2qr6A1 SER 26 HA 0.07 0.00 0.86 -0.75 4.49 4.66 2qr6A1 SER 26 HB2 0.04 0.00 -0.04 -0.04 3.95 3.91 2qr6A1 SER 26 HB3 0.02 0.00 0.16 -0.04 3.93 4.07 2qr6A1 SER 27 H 0.04 0.25 0.24 -0.55 8.46 8.46 2qr6A1 SER 27 HA 0.01 0.18 0.77 -0.75 4.49 4.70 2qr6A1 SER 27 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2qr6A1 SER 27 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.87 2qr6A1 ARG 28 H 0.02 0.06 0.10 -0.55 8.46 8.08 2qr6A1 ARG 28 HA -0.02 0.12 0.62 -0.75 4.34 4.31 2qr6A1 ARG 28 HB2 -0.05 0.16 -0.04 -0.04 1.90 1.93 2qr6A1 ARG 28 HB3 -0.08 -0.03 0.15 -0.04 1.80 1.81 2qr6A1 ARG 28 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.51 2qr6A1 ARG 28 HG3 -0.00 -0.16 0.06 -0.04 1.67 1.52 2qr6A1 ARG 28 HD2 -0.18 -0.05 0.01 -0.04 3.22 2.96 2qr6A1 ARG 28 HD3 -0.40 0.18 0.10 -0.04 3.22 3.06 2qr6A1 ARG 29 H -0.03 0.09 0.14 -0.55 8.46 8.10 2qr6A1 ARG 29 HA -0.01 0.02 0.54 -0.75 4.34 4.14 2qr6A1 THR 30 H -0.00 0.04 0.17 -0.55 8.28 7.94 2qr6A1 THR 30 HA 0.01 0.21 0.47 -0.75 4.39 4.32 2qr6A1 THR 30 HB 0.01 0.06 0.07 -0.04 4.32 4.42 2qr6A1 THR 30 HG23 0.01 0.06 0.12 -0.04 1.22 1.37 2qr6A1 ARG 31 H 0.01 0.62 0.27 -0.55 8.46 8.80 2qr6A1 ARG 31 HA -0.00 0.00 0.71 -0.75 4.34 4.29 2qr6A1 ARG 31 HB2 0.01 0.00 -0.03 -0.04 1.90 1.83 2qr6A1 ARG 31 HB3 0.00 0.00 -0.02 -0.04 1.80 1.75 2qr6A1 ARG 31 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.40 2qr6A1 ARG 31 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 2qr6A1 ARG 31 HD2 -0.03 0.08 -0.55 -0.04 3.22 2.68 2qr6A1 ARG 31 HD3 -0.05 0.01 -0.23 -0.04 3.22 2.91 2qr6A1 SER 32 H 0.00 0.20 0.10 -0.55 8.46 8.22 2qr6A1 SER 32 HA 0.00 0.00 0.76 -0.75 4.49 4.50 2qr6A1 SER 32 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2qr6A1 SER 32 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2qr6A1 SER 33 H -0.00 0.23 0.13 -0.55 8.46 8.28 2qr6A1 SER 33 HA -0.00 0.19 0.30 -0.75 4.49 4.23 2qr6A1 SER 33 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.82 2qr6A1 SER 33 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2qr6A1 LYS 34 H 0.00 -0.01 -0.29 -0.55 8.42 7.56 2qr6A1 LYS 34 HA 0.01 0.15 0.41 -0.75 4.32 4.13 2qr6A1 LYS 34 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 2qr6A1 LYS 34 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2qr6A1 ASP 35 H 0.01 0.28 -0.41 -0.55 8.40 7.73 2qr6A1 ASP 35 HA 0.01 0.16 0.68 -0.75 4.63 4.72 2qr6A1 ASP 35 HB2 0.01 0.05 0.09 -0.04 2.71 2.81 2qr6A1 ASP 35 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2qr6A1 VAL 36 H 0.01 0.36 -0.30 -0.55 8.24 7.75 2qr6A1 VAL 36 HA 0.02 0.09 0.64 -0.75 4.13 4.12 2qr6A1 VAL 36 HB -0.01 0.07 0.15 -0.04 2.12 2.29 2qr6A1 VAL 36 HG13 -0.02 -0.05 -0.35 -0.04 0.97 0.51 2qr6A1 VAL 36 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 2qr6A1 ASP 37 H 0.03 0.72 0.33 -0.55 8.40 8.93 2qr6A1 ASP 37 HA 0.03 0.08 0.77 -0.75 4.63 4.76 2qr6A1 ASP 37 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 2qr6A1 ASP 37 HB3 0.05 0.01 0.38 -0.04 2.70 3.11 2qr6A1 THR 38 H 0.02 0.24 0.15 -0.55 8.28 8.14 2qr6A1 THR 38 HA -0.01 0.09 0.77 -0.75 4.39 4.48 2qr6A1 THR 38 HB -0.11 -0.07 0.18 -0.04 4.32 4.28 2qr6A1 THR 38 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 2qr6A1 THR 39 H 0.05 -0.06 -0.13 -0.55 8.28 7.59 2qr6A1 THR 39 HA 0.05 0.30 0.31 -0.75 4.39 4.29 2qr6A1 THR 39 HB -0.19 0.05 -0.07 -0.04 4.32 4.06 2qr6A1 THR 39 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2qr6A1 TRP 40 H 0.17 0.68 0.14 -0.55 7.97 8.42 2qr6A1 TRP 40 HA 0.12 0.10 0.75 -0.75 4.62 4.84 2qr6A1 TRP 40 HB2 0.03 0.04 -0.18 -0.04 3.23 3.08 2qr6A1 TRP 40 HB3 0.14 0.02 0.03 -0.04 3.23 3.38 2qr6A1 TRP 40 HD1 0.27 0.03 -0.09 -0.04 7.22 7.39 2qr6A1 TRP 40 HE1 0.35 -0.04 -0.23 -0.04 10.20 10.24 2qr6A1 TRP 40 HE3 -0.10 0.17 0.04 -0.04 7.59 7.66 2qr6A1 TRP 40 HZ2 0.02 -0.04 -0.25 -0.04 7.44 7.13 2qr6A1 TRP 40 HZ3 -0.40 0.04 -0.13 -0.04 7.13 6.60 2qr6A1 TRP 40 HH2 -0.09 -0.03 -0.24 -0.04 7.19 6.79 2qr6A1 HIS 41 H 0.43 0.19 0.04 -0.55 8.41 8.52 2qr6A1 HIS 41 HA -0.13 0.33 0.91 -0.75 4.63 5.00 2qr6A1 HIS 41 HB2 0.07 -0.05 0.18 -0.04 3.26 3.42 2qr6A1 HIS 41 HB3 -0.03 0.09 -0.00 -0.04 3.20 3.22 2qr6A1 HIS 41 HD2 -0.04 0.06 -0.07 -0.04 6.97 6.87 2qr6A1 HIS 41 HE1 0.03 -0.03 -0.09 -0.04 7.75 7.62 2qr6A1 ILE 42 H -0.31 0.48 0.10 -0.55 8.25 7.96 2qr6A1 ILE 42 HA -0.31 0.15 0.87 -0.75 4.18 4.14 2qr6A1 ILE 42 HB -1.14 -0.01 -0.24 -0.04 1.89 0.46 2qr6A1 ILE 42 HG12 -0.18 -0.04 -0.33 -0.04 1.49 0.90 2qr6A1 ILE 42 HG13 -0.34 0.06 -0.01 -0.04 1.21 0.88 2qr6A1 ILE 42 HG23 -0.82 -0.01 -0.13 -0.04 0.93 -0.07 2qr6A1 ILE 42 HD13 -0.07 -0.03 -0.22 -0.04 0.88 0.52 2qr6A1 ASP 43 H -0.02 0.17 0.11 -0.55 8.40 8.11 2qr6A1 ASP 43 HA -0.02 0.07 0.35 -0.75 4.63 4.28 2qr6A1 ASP 43 HB2 0.02 -0.02 -0.00 -0.04 2.71 2.66 2qr6A1 ASP 43 HB3 0.05 0.09 0.05 -0.04 2.70 2.86 2qr6A1 ALA 44 H -0.40 0.12 0.21 -0.55 8.40 7.79 2qr6A1 ALA 44 HA -0.26 0.15 0.46 -0.75 4.34 3.93 2qr6A1 ALA 44 HB3 -0.49 0.00 0.12 -0.04 1.41 1.00 2qr6A1 TYR 45 H -0.28 0.54 -0.31 -0.55 8.29 7.68 2qr6A1 TYR 45 HA -0.32 0.13 0.72 -0.75 4.56 4.33 2qr6A1 TYR 45 HB2 -0.37 0.06 0.07 -0.04 3.06 2.77 2qr6A1 TYR 45 HB3 -0.96 -0.00 -0.01 -0.04 2.98 1.97 2qr6A1 TYR 45 HD2 -0.17 0.06 -0.02 -0.04 7.15 6.98 2qr6A1 TYR 45 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.79 2qr6A1 LYS 46 H -0.38 0.24 0.13 -0.55 8.42 7.85 2qr6A1 LYS 46 HA -0.38 0.24 0.71 -0.75 4.32 4.14 2qr6A1 LYS 46 HB2 -0.18 0.04 -0.07 -0.04 1.87 1.61 2qr6A1 LYS 46 HB3 -0.20 -0.02 0.12 -0.04 1.79 1.65 2qr6A1 LYS 46 HG2 -0.28 0.02 -0.32 -0.04 1.46 0.84 2qr6A1 LYS 46 HG3 -0.87 -0.03 -0.14 -0.04 1.46 0.38 2qr6A1 LYS 46 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.55 2qr6A1 LYS 46 HD3 -0.10 -0.01 -0.06 -0.04 1.68 1.48 2qr6A1 LYS 46 HE2 -0.10 -0.00 -0.11 -0.04 2.99 2.75 2qr6A1 LYS 46 HE3 -0.12 -0.02 -0.09 -0.04 2.99 2.71 2qr6A1 PHE 47 H -0.09 0.67 0.21 -0.55 8.34 8.58 2qr6A1 PHE 47 HA -0.01 0.14 0.89 -0.75 4.62 4.89 2qr6A1 PHE 47 HB2 0.23 -0.03 0.14 -0.04 3.15 3.44 2qr6A1 PHE 47 HB3 0.13 0.21 0.19 -0.04 3.06 3.55 2qr6A1 PHE 47 HD2 -0.31 0.11 -0.10 -0.04 7.28 6.94 2qr6A1 PHE 47 HE2 -0.35 -0.01 -0.07 -0.04 7.38 6.91 2qr6A1 PHE 47 HZ -0.40 -0.03 -0.10 -0.04 7.32 6.75 2qr6A1 ASP 48 H 0.14 0.23 0.26 -0.55 8.40 8.49 2qr6A1 ASP 48 HA 0.04 -0.01 0.46 -0.75 4.63 4.36 2qr6A1 ASP 48 HB2 0.12 0.04 0.20 -0.04 2.71 3.02 2qr6A1 ASP 48 HB3 0.09 -0.05 0.02 -0.04 2.70 2.72 2qr6A1 LEU 49 H 0.14 0.55 -0.01 -0.55 8.37 8.51 2qr6A1 LEU 49 HA -0.19 0.25 0.81 -0.75 4.35 4.47 2qr6A1 LEU 49 HB2 -0.02 0.00 -0.21 -0.04 1.64 1.37 2qr6A1 LEU 49 HB3 -0.64 -0.07 -0.13 -0.04 1.64 0.75 2qr6A1 LEU 49 HG 0.09 0.00 -0.27 -0.04 1.64 1.42 2qr6A1 LEU 49 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 2qr6A1 LEU 49 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.74 2qr6A1 PRO 50 HA -0.27 0.12 0.49 -0.51 4.44 4.28 2qr6A1 PRO 50 HB2 -0.50 -0.02 0.30 -0.04 2.28 2.01 2qr6A1 PRO 50 HB3 -0.21 0.16 0.04 -0.04 2.02 1.97 2qr6A1 PRO 50 HG2 -0.55 -0.12 -0.02 -0.04 2.03 1.30 2qr6A1 PRO 50 HG3 -0.27 0.04 0.03 -0.04 2.03 1.79 2qr6A1 PRO 50 HD2 -1.21 -0.03 0.04 -0.04 3.68 2.43 2qr6A1 PRO 50 HD3 -0.33 0.41 0.22 -0.04 3.65 3.91 2qr6A1 PHE 51 H -0.07 0.55 -0.46 -0.55 8.34 7.80 2qr6A1 PHE 51 HA -0.24 0.38 0.93 -0.75 4.62 4.93 2qr6A1 PHE 51 HB2 -0.10 0.01 -0.11 -0.04 3.15 2.91 2qr6A1 PHE 51 HB3 -0.16 -0.02 -0.06 -0.04 3.06 2.79 2qr6A1 PHE 51 HD2 -0.15 0.08 -0.19 -0.04 7.28 6.98 2qr6A1 PHE 51 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.12 2qr6A1 PHE 51 HZ 0.06 0.02 -0.27 -0.04 7.32 7.09 2qr6A1 ASN 53 HA 0.04 -0.02 0.34 -0.75 4.76 4.37 2qr6A1 ASN 53 HB2 0.18 -0.02 0.07 -0.04 2.88 3.07 2qr6A1 ASN 53 HB3 0.28 -0.02 0.04 -0.04 2.79 3.05 2qr6A1 ASN 53 HD21 0.06 0.37 -0.00 -0.04 7.03 7.41 2qr6A1 ASN 53 HD22 0.04 0.25 -0.26 -0.04 7.74 7.73 2qr6A1 HIS 54 H 0.11 0.38 0.06 -0.55 8.41 8.42 2qr6A1 HIS 54 HA 0.01 0.13 0.49 -0.75 4.63 4.49 2qr6A1 HIS 54 HB2 0.03 -0.09 -0.14 -0.04 3.26 3.03 2qr6A1 HIS 54 HB3 0.14 -0.07 0.06 -0.04 3.20 3.29 2qr6A1 HIS 54 HD2 -0.02 -0.08 -0.32 -0.04 6.97 6.51 2qr6A1 HIS 54 HE1 0.03 0.06 -0.17 -0.04 7.75 7.63 2qr6A1 PRO 55 HA -0.16 0.30 0.45 -0.51 4.44 4.53 2qr6A1 PRO 55 HB2 -0.21 -0.08 -0.17 -0.04 2.28 1.77 2qr6A1 PRO 55 HB3 -0.18 0.12 -0.34 -0.04 2.02 1.58 2qr6A1 PRO 55 HG2 -0.35 -0.07 -0.01 -0.04 2.03 1.56 2qr6A1 PRO 55 HG3 -0.21 0.07 -0.07 -0.04 2.03 1.77 2qr6A1 PRO 55 HD2 -1.04 -0.04 0.03 -0.04 3.68 2.59 2qr6A1 PRO 55 HD3 -0.27 0.31 0.10 -0.04 3.65 3.76 2qr6A1 SER 56 H -0.08 0.60 0.07 -0.55 8.46 8.49 2qr6A1 SER 56 HA -0.11 0.14 0.87 -0.75 4.49 4.63 2qr6A1 SER 56 HB2 -0.09 -0.07 0.04 -0.04 3.95 3.78 2qr6A1 SER 56 HB3 -0.32 0.00 0.05 -0.04 3.93 3.62 2qr6A1 ASP 57 H -0.06 0.19 0.10 -0.55 8.40 8.08 2qr6A1 ASP 57 HA 0.00 0.16 0.28 -0.75 4.63 4.32 2qr6A1 ASP 57 HB2 0.25 0.05 -0.02 -0.04 2.71 2.95 2qr6A1 ASP 57 HB3 0.21 0.09 -0.03 -0.04 2.70 2.93 2qr6A1 ALA 58 H -0.94 0.07 -0.32 -0.55 8.40 6.66 2qr6A1 ALA 58 HA -0.83 0.12 0.38 -0.75 4.34 3.26 2qr6A1 ALA 58 HB3 -1.66 0.09 0.01 -0.04 1.41 -0.19 2qr6A1 LEU 59 H -0.39 0.28 -0.26 -0.55 8.37 7.45 2qr6A1 LEU 59 HA -0.51 0.11 0.99 -0.75 4.35 4.19 2qr6A1 LEU 59 HB2 -0.36 0.15 0.21 -0.04 1.64 1.60 2qr6A1 LEU 59 HB3 -1.26 0.02 -0.01 -0.04 1.64 0.35 2qr6A1 LEU 59 HG -0.02 -0.15 -0.12 -0.04 1.64 1.31 2qr6A1 LEU 59 HD13 -0.03 0.06 0.05 -0.04 0.93 0.98 2qr6A1 LEU 59 HD23 -0.20 0.04 -0.28 -0.04 0.89 0.41 2qr6A1 ALA 60 H -0.19 0.46 0.19 -0.55 8.40 8.31 2qr6A1 ALA 60 HA 0.15 0.11 0.15 -0.75 4.34 4.00 2qr6A1 ALA 60 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2qr6A1 SER 61 H 0.16 0.38 0.40 -0.55 8.46 8.85 2qr6A1 SER 61 HA 0.28 0.14 0.67 -0.75 4.49 4.83 2qr6A1 SER 61 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 2qr6A1 SER 61 HB3 0.08 0.09 0.16 -0.04 3.93 4.22 2qr6A1 PRO 62 HA 0.31 0.14 0.42 -0.51 4.44 4.81 2qr6A1 PRO 62 HB2 -0.11 -0.01 0.05 -0.04 2.28 2.17 2qr6A1 PRO 62 HB3 -0.11 0.16 0.07 -0.04 2.02 2.10 2qr6A1 PRO 62 HG2 -0.54 0.07 0.12 -0.04 2.03 1.65 2qr6A1 PRO 62 HG3 -1.34 0.10 0.08 -0.04 2.03 0.83 2qr6A1 PRO 62 HD2 -0.27 0.06 0.24 -0.04 3.68 3.67 2qr6A1 PRO 62 HD3 -0.79 0.15 0.22 -0.04 3.65 3.19 2qr6A1 GLU 63 H 0.04 0.10 -0.16 -0.55 8.60 8.03 2qr6A1 GLU 63 HA 0.04 0.00 0.35 -0.75 4.29 3.93 2qr6A1 GLU 63 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 2qr6A1 GLU 63 HB3 0.08 -0.03 0.07 -0.04 1.99 2.07 2qr6A1 GLU 63 HG2 0.07 -0.01 -0.34 -0.04 2.34 2.02 2qr6A1 GLU 63 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2qr6A1 PHE 64 H 0.26 0.09 -0.22 -0.55 8.34 7.91 2qr6A1 PHE 64 HA 0.04 -0.00 0.40 -0.75 4.62 4.31 2qr6A1 PHE 64 HB2 0.05 0.22 0.14 -0.04 3.15 3.52 2qr6A1 PHE 64 HB3 0.09 -0.03 0.16 -0.04 3.06 3.23 2qr6A1 PHE 64 HD2 0.03 -0.03 -0.44 -0.04 7.28 6.80 2qr6A1 PHE 64 HE2 -0.00 0.03 -0.08 -0.04 7.38 7.28 2qr6A1 PHE 64 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2qr6A1 VAL 65 H 0.31 0.44 -0.20 -0.55 8.24 8.24 2qr6A1 VAL 65 HA 0.12 -0.00 0.39 -0.75 4.13 3.88 2qr6A1 VAL 65 HB 0.26 0.07 0.04 -0.04 2.12 2.45 2qr6A1 VAL 65 HG13 0.10 -0.02 -0.25 -0.04 0.97 0.76 2qr6A1 VAL 65 HG23 0.26 -0.01 -0.20 -0.04 0.95 0.96 2qr6A1 ILE 66 H 0.08 0.41 -0.19 -0.55 8.25 8.01 2qr6A1 ILE 66 HA 0.03 0.08 0.44 -0.75 4.18 3.97 2qr6A1 ILE 66 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 2qr6A1 ILE 66 HG12 0.05 0.06 0.06 -0.04 1.49 1.62 2qr6A1 ILE 66 HG13 0.08 0.02 0.06 -0.04 1.21 1.33 2qr6A1 ILE 66 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2qr6A1 ILE 66 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.66 2qr6A1 GLU 67 H -0.06 0.41 -0.22 -0.55 8.60 8.19 2qr6A1 GLU 67 HA -0.04 0.01 0.31 -0.75 4.29 3.81 2qr6A1 GLU 67 HB2 -0.06 0.05 0.12 -0.04 2.09 2.17 2qr6A1 GLU 67 HB3 -0.24 0.10 0.17 -0.04 1.99 1.99 2qr6A1 GLU 67 HG2 -0.06 -0.16 0.08 -0.04 2.34 2.16 2qr6A1 GLU 67 HG3 -0.10 -0.05 0.09 -0.04 2.34 2.25 2qr6A1 GLY 69 HA2 0.07 0.20 0.37 -0.51 4.01 4.14 2qr6A1 GLY 69 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 2qr6A1 LYS 70 H 0.00 0.65 -0.53 -0.55 8.42 7.99 2qr6A1 LYS 70 HA 0.03 0.04 0.45 -0.75 4.32 4.08 2qr6A1 LYS 70 HB2 -0.00 0.00 0.13 -0.04 1.87 1.95 2qr6A1 LYS 70 HB3 0.01 -0.09 0.03 -0.04 1.79 1.69 2qr6A1 LYS 70 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2qr6A1 LYS 70 HG3 0.01 0.21 -0.02 -0.04 1.46 1.62 2qr6A1 GLN 71 H 0.02 0.59 0.20 -0.55 8.47 8.74 2qr6A1 GLN 71 HA 0.12 0.10 0.63 -0.75 4.36 4.45 2qr6A1 GLN 71 HB2 0.03 0.07 -0.04 -0.04 2.15 2.17 2qr6A1 GLN 71 HB3 0.17 -0.09 0.04 -0.04 2.02 2.10 2qr6A1 GLN 71 HG2 0.01 0.21 0.04 -0.04 2.40 2.62 2qr6A1 GLN 71 HG3 0.03 -0.25 -0.11 -0.04 2.39 2.03 2qr6A1 GLN 71 HE21 0.02 0.02 -0.03 -0.04 6.97 6.95 2qr6A1 GLN 71 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 2qr6A1 GLY 72 H 0.10 0.50 -0.38 -0.55 8.43 8.11 2qr6A1 GLY 72 HA2 0.14 0.06 0.34 -0.51 4.01 4.04 2qr6A1 GLY 72 HA3 0.17 0.06 0.60 -0.51 4.01 4.34 2qr6A1 GLY 73 H 0.09 0.04 -0.16 -0.55 8.43 7.85 2qr6A1 GLY 73 HA2 0.09 0.20 0.81 -0.51 4.01 4.60 2qr6A1 GLY 73 HA3 0.07 -0.02 0.25 -0.51 4.01 3.80 2qr6A1 LEU 74 H -0.09 0.60 0.25 -0.55 8.37 8.58 2qr6A1 LEU 74 HA -0.21 0.16 0.93 -0.75 4.35 4.47 2qr6A1 LEU 74 HB2 -1.20 -0.01 -0.05 -0.04 1.64 0.33 2qr6A1 LEU 74 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.38 2qr6A1 LEU 74 HG -0.12 0.04 -0.43 -0.04 1.64 1.08 2qr6A1 LEU 74 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.65 2qr6A1 LEU 74 HD23 -0.18 -0.04 -0.21 -0.04 0.89 0.43 2qr6A1 GLY 75 H -0.03 0.24 0.13 -0.55 8.43 8.23 2qr6A1 GLY 75 HA2 0.02 0.03 0.71 -0.51 4.01 4.27 2qr6A1 GLY 75 HA3 0.02 0.18 0.39 -0.51 4.01 4.08 2qr6A1 VAL 76 H 0.04 0.19 0.12 -0.55 8.24 8.04 2qr6A1 VAL 76 HA -0.06 0.28 0.87 -0.75 4.13 4.47 2qr6A1 VAL 76 HB -0.06 0.06 -0.08 -0.04 2.12 1.99 2qr6A1 VAL 76 HG13 -0.10 -0.04 -0.26 -0.04 0.97 0.53 2qr6A1 VAL 76 HG23 -0.03 0.05 -0.36 -0.04 0.95 0.57 2qr6A1 ILE 77 H -0.16 0.58 0.29 -0.55 8.25 8.41 2qr6A1 ILE 77 HA -0.42 0.10 0.61 -0.75 4.18 3.72 2qr6A1 ILE 77 HB -0.31 0.00 0.14 -0.04 1.89 1.68 2qr6A1 ILE 77 HG12 -0.26 -0.01 -0.14 -0.04 1.49 1.03 2qr6A1 ILE 77 HG13 -0.09 -0.01 -0.20 -0.04 1.21 0.87 2qr6A1 ILE 77 HG23 -1.42 -0.02 -0.34 -0.04 0.93 -0.89 2qr6A1 ILE 77 HD13 0.06 0.02 -0.11 -0.04 0.88 0.81 2qr6A1 ASN 78 H -0.57 0.17 0.06 -0.55 8.53 7.64 2qr6A1 ASN 78 HA -0.23 0.18 0.86 -0.75 4.76 4.82 2qr6A1 ASN 78 HB2 -0.19 0.26 -0.04 -0.04 2.88 2.87 2qr6A1 ASN 78 HB3 -0.26 -0.13 0.14 -0.04 2.79 2.50 2qr6A1 ASN 78 HD21 0.08 0.08 -0.10 -0.04 7.03 7.05 2qr6A1 ASN 78 HD22 0.03 -0.14 0.06 -0.04 7.74 7.66 2qr6A1 ALA 79 H -0.18 0.73 0.26 -0.55 8.40 8.67 2qr6A1 ALA 79 HA -0.17 0.07 0.46 -0.75 4.34 3.94 2qr6A1 ALA 79 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 2qr6A1 GLU 80 H -0.08 0.05 -0.18 -0.55 8.60 7.85 2qr6A1 GLU 80 HA -0.02 0.26 0.73 -0.75 4.29 4.51 2qr6A1 GLU 80 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 2qr6A1 GLU 80 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 2qr6A1 GLU 80 HG2 -0.01 0.12 -0.07 -0.04 2.34 2.34 2qr6A1 GLU 80 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2qr6A1 GLY 81 H -0.08 0.12 -0.39 -0.55 8.43 7.53 2qr6A1 GLY 81 HA2 -0.16 0.26 0.73 -0.51 4.01 4.33 2qr6A1 GLY 81 HA3 0.00 -0.16 0.38 -0.51 4.01 3.72 2qr6A1 LEU 82 H 0.07 0.04 0.09 -0.55 8.37 8.02 2qr6A1 LEU 82 HA 0.07 0.26 0.29 -0.75 4.35 4.21 2qr6A1 LEU 82 HB2 0.24 -0.03 0.00 -0.04 1.64 1.81 2qr6A1 LEU 82 HB3 0.20 0.04 0.02 -0.04 1.64 1.86 2qr6A1 LEU 82 HG 0.14 -0.11 -0.02 -0.04 1.64 1.62 2qr6A1 LEU 82 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 2qr6A1 LEU 82 HD23 0.03 0.05 -0.17 -0.04 0.89 0.76 2qr6A1 TRP 83 H 0.37 0.05 -0.27 -0.55 7.97 7.57 2qr6A1 TRP 83 HA 0.02 0.05 0.29 -0.75 4.62 4.22 2qr6A1 TRP 83 HB2 -0.00 0.05 0.05 -0.04 3.23 3.29 2qr6A1 TRP 83 HB3 0.00 0.06 -0.08 -0.04 3.23 3.18 2qr6A1 TRP 83 HD1 0.02 -0.17 0.01 -0.04 7.22 7.03 2qr6A1 TRP 83 HE1 0.01 0.19 0.16 -0.04 10.20 10.52 2qr6A1 TRP 83 HE3 0.01 0.06 -0.05 -0.04 7.59 7.57 2qr6A1 TRP 83 HZ2 0.04 0.01 -0.51 -0.04 7.44 6.93 2qr6A1 TRP 83 HZ3 0.01 0.05 -0.36 -0.04 7.13 6.79 2qr6A1 TRP 83 HH2 0.02 0.04 -0.15 -0.04 7.19 7.07 2qr6A1 GLY 84 H 0.17 0.20 -0.19 -0.55 8.43 8.06 2qr6A1 GLY 84 HA2 0.07 0.07 0.64 -0.51 4.01 4.28 2qr6A1 GLY 84 HA3 0.06 0.02 0.29 -0.51 4.01 3.88 2qr6A1 ARG 85 H 0.03 0.23 -0.46 -0.55 8.46 7.71 2qr6A1 ARG 85 HA -0.16 0.32 0.69 -0.75 4.34 4.43 2qr6A1 ARG 85 HB2 -0.09 -0.10 -0.02 -0.04 1.90 1.65 2qr6A1 ARG 85 HB3 -0.38 0.07 -0.05 -0.04 1.80 1.40 2qr6A1 ARG 85 HG2 -0.09 0.05 -0.42 -0.04 1.67 1.18 2qr6A1 ARG 85 HG3 -0.05 -0.17 -0.18 -0.04 1.67 1.23 2qr6A1 ARG 85 HD2 -0.14 -0.20 -0.17 -0.04 3.22 2.67 2qr6A1 ARG 85 HD3 -0.06 0.27 -0.04 -0.04 3.22 3.35 2qr6A1 HIS 86 H 0.03 0.37 -0.11 -0.55 8.41 8.16 2qr6A1 HIS 86 HA -0.00 0.11 0.80 -0.75 4.63 4.79 2qr6A1 HIS 86 HB2 0.01 -0.02 -0.03 -0.04 3.26 3.18 2qr6A1 HIS 86 HB3 0.00 -0.08 -0.06 -0.04 3.20 3.02 2qr6A1 HIS 86 HD2 -0.01 -0.10 -0.11 -0.04 6.97 6.70 2qr6A1 HIS 86 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.73 2qr6A1 ALA 87 H 0.03 0.19 0.05 -0.55 8.40 8.13 2qr6A1 ALA 87 HA -0.00 0.10 0.41 -0.75 4.34 4.10 2qr6A1 ALA 87 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2qr6A1 ASP 88 H 0.05 0.13 -0.23 -0.55 8.40 7.80 2qr6A1 ASP 88 HA -0.01 0.16 0.84 -0.75 4.63 4.87 2qr6A1 ASP 88 HB2 0.00 0.09 0.02 -0.04 2.71 2.78 2qr6A1 ASP 88 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 2qr6A1 LEU 89 H -0.03 0.31 0.06 -0.55 8.37 8.16 2qr6A1 LEU 89 HA 0.04 0.12 0.37 -0.75 4.35 4.13 2qr6A1 LEU 89 HB2 -0.09 0.20 0.09 -0.04 1.64 1.80 2qr6A1 LEU 89 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.63 2qr6A1 LEU 89 HG 0.02 -0.01 -0.13 -0.04 1.64 1.47 2qr6A1 LEU 89 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.95 2qr6A1 LEU 89 HD23 -0.34 0.02 0.04 -0.04 0.89 0.57 2qr6A1 ASP 90 H -0.01 0.12 -0.05 -0.55 8.40 7.92 2qr6A1 ASP 90 HA 0.03 0.12 0.38 -0.75 4.63 4.41 2qr6A1 ASP 90 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2qr6A1 ASP 90 HB3 0.01 0.08 0.02 -0.04 2.70 2.78 2qr6A1 GLU 91 H -0.00 0.06 -0.32 -0.55 8.60 7.78 2qr6A1 GLU 91 HA -0.01 0.07 0.43 -0.75 4.29 4.02 2qr6A1 GLU 91 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2qr6A1 GLU 91 HB3 -0.01 0.14 0.09 -0.04 1.99 2.18 2qr6A1 GLU 91 HG2 -0.03 0.02 -0.21 -0.04 2.34 2.08 2qr6A1 GLU 91 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 2qr6A1 ALA 92 H -0.03 0.39 -0.19 -0.55 8.40 8.02 2qr6A1 ALA 92 HA -0.17 0.04 0.37 -0.75 4.34 3.83 2qr6A1 ALA 92 HB3 -0.20 0.03 0.06 -0.04 1.41 1.26 2qr6A1 ILE 93 H 0.04 0.52 -0.10 -0.55 8.25 8.16 2qr6A1 ILE 93 HA 0.14 -0.04 0.38 -0.75 4.18 3.91 2qr6A1 ILE 93 HB 0.09 0.11 0.12 -0.04 1.89 2.17 2qr6A1 ILE 93 HG12 0.13 0.13 -0.01 -0.04 1.49 1.70 2qr6A1 ILE 93 HG13 0.12 0.02 -0.13 -0.04 1.21 1.19 2qr6A1 ILE 93 HG23 0.23 0.04 -0.20 -0.04 0.93 0.96 2qr6A1 ILE 93 HD13 0.35 -0.04 -0.20 -0.04 0.88 0.94 2qr6A1 ALA 94 H 0.01 0.61 -0.19 -0.55 8.40 8.29 2qr6A1 ALA 94 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 2qr6A1 ALA 94 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 2qr6A1 LYS 95 H -0.06 0.51 -0.21 -0.55 8.42 8.12 2qr6A1 LYS 95 HA -0.06 -0.01 0.43 -0.75 4.32 3.92 2qr6A1 LYS 95 HB2 -0.11 0.22 0.11 -0.04 1.87 2.05 2qr6A1 LYS 95 HB3 -0.09 -0.05 -0.02 -0.04 1.79 1.60 2qr6A1 LYS 95 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.33 2qr6A1 LYS 95 HG3 -0.06 0.20 0.06 -0.04 1.46 1.61 2qr6A1 LYS 95 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.50 2qr6A1 LYS 95 HD3 -0.08 -0.00 -0.02 -0.04 1.68 1.54 2qr6A1 LYS 95 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2qr6A1 LYS 95 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.76 2qr6A1 VAL 96 H -0.14 0.43 -0.20 -0.55 8.24 7.78 2qr6A1 VAL 96 HA -0.24 0.04 0.46 -0.75 4.13 3.64 2qr6A1 VAL 96 HB -0.38 0.14 0.08 -0.04 2.12 1.92 2qr6A1 VAL 96 HG13 -0.96 -0.02 -0.12 -0.04 0.97 -0.18 2qr6A1 VAL 96 HG23 -0.41 0.04 -0.05 -0.04 0.95 0.49 2qr6A1 ILE 97 H -0.14 0.46 -0.15 -0.55 8.25 7.87 2qr6A1 ILE 97 HA -0.49 -0.00 0.37 -0.75 4.18 3.30 2qr6A1 ILE 97 HB -0.10 0.11 0.17 -0.04 1.89 2.03 2qr6A1 ILE 97 HG12 -0.58 -0.05 -0.00 -0.04 1.49 0.82 2qr6A1 ILE 97 HG13 -0.06 0.07 0.02 -0.04 1.21 1.20 2qr6A1 ILE 97 HG23 -0.22 -0.01 -0.10 -0.04 0.93 0.56 2qr6A1 ILE 97 HD13 0.13 0.01 -0.09 -0.04 0.88 0.90 2qr6A1 ALA 98 H -0.08 0.75 0.02 -0.55 8.40 8.54 2qr6A1 ALA 98 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 2qr6A1 ALA 98 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 2qr6A1 ALA 99 H -0.08 0.57 -0.29 -0.55 8.40 8.05 2qr6A1 ALA 99 HA -0.05 -0.01 0.29 -0.75 4.34 3.81 2qr6A1 ALA 99 HB3 -0.08 0.02 -0.11 -0.04 1.41 1.19 2qr6A1 TYR 100 H -0.00 0.56 -0.25 -0.55 8.29 8.05 2qr6A1 TYR 100 HA -0.07 0.12 0.35 -0.75 4.56 4.20 2qr6A1 TYR 100 HB2 -0.16 0.00 0.05 -0.04 3.06 2.91 2qr6A1 TYR 100 HB3 -0.23 0.16 0.11 -0.04 2.98 2.99 2qr6A1 TYR 100 HD2 0.06 -0.00 -0.21 -0.04 7.15 6.96 2qr6A1 TYR 100 HE2 0.14 0.04 -0.06 -0.04 6.85 6.92 2qr6A1 GLU 101 H 0.05 0.60 -0.05 -0.55 8.60 8.64 2qr6A1 GLU 101 HA 0.01 0.00 0.52 -0.75 4.29 4.07 2qr6A1 GLU 101 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 2qr6A1 GLU 101 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 2qr6A1 GLU 101 HG2 0.23 0.00 -0.01 -0.04 2.34 2.53 2qr6A1 GLU 101 HG3 0.17 0.00 -0.02 -0.04 2.34 2.45 2qr6A1 GLU 102 H -0.03 0.77 0.03 -0.55 8.60 8.82 2qr6A1 GLU 102 HA -0.03 0.06 0.49 -0.75 4.29 4.05 2qr6A1 GLU 102 HB2 -0.04 0.06 0.07 -0.04 2.09 2.14 2qr6A1 GLU 102 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 2qr6A1 GLY 103 H -0.08 0.60 -0.12 -0.55 8.43 8.28 2qr6A1 GLY 103 HA2 -0.07 0.16 0.83 -0.51 4.01 4.43 2qr6A1 GLY 103 HA3 -0.06 -0.07 0.34 -0.51 4.01 3.70 2qr6A1 ASP 104 H -0.20 0.36 -0.06 -0.55 8.40 7.95 2qr6A1 ASP 104 HA -0.45 0.22 0.43 -0.75 4.63 4.07 2qr6A1 GLN 105 H -0.11 0.18 0.22 -0.55 8.47 8.22 2qr6A1 GLN 105 HA 0.10 0.05 0.40 -0.75 4.36 4.16 2qr6A1 GLN 105 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2qr6A1 GLN 105 HB3 0.08 -0.04 0.19 -0.04 2.02 2.21 2qr6A1 GLN 105 HG2 0.12 0.01 0.11 -0.04 2.40 2.60 2qr6A1 GLN 105 HG3 0.01 0.01 0.14 -0.04 2.39 2.52 2qr6A1 GLN 105 HE21 0.08 -0.02 0.02 -0.04 6.97 7.00 2qr6A1 GLN 105 HE22 0.04 0.01 0.04 -0.04 7.69 7.74 2qr6A1 ALA 106 H -0.05 0.13 -0.14 -0.55 8.40 7.80 2qr6A1 ALA 106 HA -0.04 0.08 0.50 -0.75 4.34 4.12 2qr6A1 ALA 106 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2qr6A1 ALA 107 H -0.06 0.49 -0.10 -0.55 8.40 8.18 2qr6A1 ALA 107 HA -0.05 0.05 0.53 -0.75 4.34 4.11 2qr6A1 ALA 107 HB3 -0.06 0.07 0.02 -0.04 1.41 1.40 2qr6A1 ALA 108 H -0.04 0.42 -0.34 -0.55 8.40 7.89 2qr6A1 ALA 108 HA -0.12 0.05 0.41 -0.75 4.34 3.93 2qr6A1 ALA 108 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 2qr6A1 THR 109 H -0.06 0.63 -0.06 -0.55 8.28 8.24 2qr6A1 THR 109 HA -0.12 0.04 0.41 -0.75 4.39 3.96 2qr6A1 THR 109 HB -0.06 0.08 0.21 -0.04 4.32 4.51 2qr6A1 THR 109 HG23 -0.06 0.03 -0.04 -0.04 1.22 1.10 2qr6A1 ARG 110 H -0.06 0.48 -0.22 -0.55 8.46 8.11 2qr6A1 ARG 110 HA -0.05 0.04 0.38 -0.75 4.34 3.96 2qr6A1 ARG 110 HB2 -0.04 0.06 0.15 -0.04 1.90 2.02 2qr6A1 ARG 110 HB3 -0.05 0.05 0.16 -0.04 1.80 1.92 2qr6A1 ARG 110 HG2 -0.04 -0.02 -0.15 -0.04 1.67 1.43 2qr6A1 ARG 110 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 2qr6A1 ARG 110 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 2qr6A1 ARG 110 HD3 -0.02 0.00 0.01 -0.04 3.22 3.16 2qr6A1 THR 111 H -0.09 0.57 -0.23 -0.55 8.28 7.97 2qr6A1 THR 111 HA -0.07 -0.00 0.43 -0.75 4.39 4.00 2qr6A1 THR 111 HB -0.15 0.07 0.16 -0.04 4.32 4.37 2qr6A1 THR 111 HG23 -0.12 -0.00 -0.27 -0.04 1.22 0.78 2qr6A1 LEU 112 H -0.19 0.71 -0.04 -0.55 8.37 8.31 2qr6A1 LEU 112 HA -0.14 -0.07 0.42 -0.75 4.35 3.81 2qr6A1 LEU 112 HB2 -0.25 0.21 0.09 -0.04 1.64 1.66 2qr6A1 LEU 112 HB3 -0.30 -0.08 -0.15 -0.04 1.64 1.07 2qr6A1 LEU 112 HG -0.61 0.03 -0.05 -0.04 1.64 0.97 2qr6A1 LEU 112 HD13 -0.66 -0.03 -0.25 -0.04 0.93 -0.06 2qr6A1 LEU 112 HD23 -0.70 -0.04 -0.10 -0.04 0.89 0.02 2qr6A1 GLN 113 H -0.09 0.67 -0.13 -0.55 8.47 8.37 2qr6A1 GLN 113 HA -0.05 0.21 0.38 -0.75 4.36 4.14 2qr6A1 GLN 113 HB2 -0.04 0.09 0.18 -0.04 2.15 2.34 2qr6A1 GLN 113 HB3 -0.02 -0.07 0.00 -0.04 2.02 1.89 2qr6A1 GLN 113 HG2 -0.03 0.09 -0.38 -0.04 2.40 2.04 2qr6A1 GLN 113 HG3 -0.06 0.06 -0.01 -0.04 2.39 2.33 2qr6A1 GLN 113 HE21 -0.01 -0.09 -0.12 -0.04 6.97 6.71 2qr6A1 GLN 113 HE22 0.01 0.39 -0.04 -0.04 7.69 8.01 2qr6A1 GLU 114 H -0.02 0.49 -0.15 -0.55 8.60 8.38 2qr6A1 GLU 114 HA 0.02 0.02 0.33 -0.75 4.29 3.90 2qr6A1 GLU 114 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 2qr6A1 GLU 114 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 2qr6A1 LEU 115 H 0.02 0.60 -0.04 -0.55 8.37 8.40 2qr6A1 LEU 115 HA 0.18 0.01 0.45 -0.75 4.35 4.24 2qr6A1 LEU 115 HB2 0.08 0.07 0.11 -0.04 1.64 1.86 2qr6A1 LEU 115 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 2qr6A1 LEU 115 HG -0.08 0.12 0.04 -0.04 1.64 1.68 2qr6A1 LEU 115 HD13 -0.14 -0.04 -0.11 -0.04 0.93 0.60 2qr6A1 LEU 115 HD23 -0.44 -0.03 0.00 -0.04 0.89 0.39 2qr6A1 HIS 116 H 0.24 0.61 -0.15 -0.55 8.41 8.56 2qr6A1 HIS 116 HA 0.08 0.02 0.47 -0.75 4.63 4.44 2qr6A1 HIS 116 HB2 0.00 0.24 0.10 -0.04 3.26 3.56 2qr6A1 HIS 116 HB3 0.01 -0.05 0.02 -0.04 3.20 3.14 2qr6A1 HIS 116 HD2 0.04 0.06 0.03 -0.04 6.97 7.05 2qr6A1 HIS 116 HE1 0.19 -0.13 -0.05 -0.04 7.75 7.72 2qr6A1 ALA 117 H 0.09 0.30 -0.35 -0.55 8.40 7.89 2qr6A1 ALA 117 HA 0.02 -0.01 0.54 -0.75 4.34 4.14 2qr6A1 ALA 117 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2qr6A1 ALA 118 H 0.04 0.24 -0.35 -0.55 8.40 7.79 2qr6A1 ALA 118 HA -0.03 -0.01 0.55 -0.75 4.34 4.10 2qr6A1 ALA 118 HB3 -0.15 0.01 0.12 -0.04 1.41 1.35 2qr6A1 PRO 119 HA -0.03 0.04 0.40 -0.51 4.44 4.34 2qr6A1 PRO 119 HB2 -0.03 0.00 -0.12 -0.04 2.28 2.09 2qr6A1 PRO 119 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 2qr6A1 PRO 119 HG2 -0.05 -0.00 0.07 -0.04 2.03 2.01 2qr6A1 PRO 119 HG3 -0.03 -0.00 0.08 -0.04 2.03 2.04 2qr6A1 PRO 119 HD2 -0.05 0.06 0.25 -0.04 3.68 3.89 2qr6A1 PRO 119 HD3 -0.03 0.15 0.23 -0.04 3.65 3.96 2qr6A1 LEU 120 H -0.02 0.08 0.13 -0.55 8.37 8.01 2qr6A1 LEU 120 HA -0.03 0.14 0.32 -0.75 4.35 4.03 2qr6A1 LEU 120 HB2 -0.02 0.09 0.06 -0.04 1.64 1.74 2qr6A1 LEU 120 HB3 -0.01 -0.08 0.09 -0.04 1.64 1.61 2qr6A1 LEU 120 HG 0.00 0.01 -0.08 -0.04 1.64 1.52 2qr6A1 LEU 120 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2qr6A1 LEU 120 HD23 0.02 -0.00 -0.37 -0.04 0.89 0.49 2qr6A1 ASP 121 H -0.02 0.81 0.25 -0.55 8.40 8.90 2qr6A1 ASP 121 HA -0.01 0.07 0.74 -0.75 4.63 4.68 2qr6A1 ASP 121 HB2 -0.02 0.13 0.09 -0.04 2.71 2.87 2qr6A1 ASP 121 HB3 -0.01 0.14 0.29 -0.04 2.70 3.08 2qr6A1 THR 122 H 0.01 0.27 0.13 -0.55 8.28 8.15 2qr6A1 THR 122 HA 0.03 0.08 0.40 -0.75 4.39 4.15 2qr6A1 THR 122 HB 0.02 0.03 0.05 -0.04 4.32 4.38 2qr6A1 THR 122 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 2qr6A1 GLU 123 H 0.01 0.10 -0.12 -0.55 8.60 8.04 2qr6A1 GLU 123 HA 0.02 0.14 0.52 -0.75 4.29 4.22 2qr6A1 GLU 123 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 2qr6A1 GLU 123 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2qr6A1 LEU 124 H 0.01 0.11 -0.19 -0.55 8.37 7.76 2qr6A1 LEU 124 HA 0.01 0.06 0.47 -0.75 4.35 4.13 2qr6A1 LEU 124 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 2qr6A1 LEU 124 HB3 0.02 0.15 0.18 -0.04 1.64 1.94 2qr6A1 LEU 124 HG 0.02 0.21 -0.09 -0.04 1.64 1.73 2qr6A1 LEU 124 HD13 -0.03 -0.02 0.07 -0.04 0.93 0.91 2qr6A1 LEU 124 HD23 -0.00 0.02 -0.34 -0.04 0.89 0.53 2qr6A1 LEU 125 H 0.06 0.48 -0.07 -0.55 8.37 8.29 2qr6A1 LEU 125 HA 0.22 0.01 0.28 -0.75 4.35 4.11 2qr6A1 LEU 125 HB2 0.10 -0.02 0.07 -0.04 1.64 1.76 2qr6A1 LEU 125 HB3 0.07 0.09 0.13 -0.04 1.64 1.89 2qr6A1 LEU 125 HG 0.11 0.02 -0.28 -0.04 1.64 1.45 2qr6A1 LEU 125 HD13 0.19 -0.03 0.01 -0.04 0.93 1.07 2qr6A1 LEU 125 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2qr6A1 SER 126 H 0.06 0.53 -0.23 -0.55 8.46 8.27 2qr6A1 SER 126 HA 0.08 0.01 0.42 -0.75 4.49 4.25 2qr6A1 SER 126 HB2 0.04 0.04 0.17 -0.04 3.95 4.16 2qr6A1 SER 126 HB3 0.04 0.02 0.06 -0.04 3.93 4.00 2qr6A1 GLU 127 H 0.04 0.45 -0.22 -0.55 8.60 8.31 2qr6A1 GLU 127 HA 0.01 0.04 0.47 -0.75 4.29 4.06 2qr6A1 GLU 127 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2qr6A1 GLU 127 HB3 -0.01 0.16 0.22 -0.04 1.99 2.32 2qr6A1 GLU 127 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2qr6A1 GLU 127 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 2qr6A1 ARG 128 H 0.03 0.46 -0.18 -0.55 8.46 8.21 2qr6A1 ARG 128 HA -0.17 0.01 0.47 -0.75 4.34 3.90 2qr6A1 ARG 128 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 2qr6A1 ARG 128 HB3 -1.06 -0.11 0.06 -0.04 1.80 0.64 2qr6A1 ARG 128 HG2 -0.31 -0.07 0.05 -0.04 1.67 1.31 2qr6A1 ARG 128 HG3 -0.14 0.24 0.09 -0.04 1.67 1.82 2qr6A1 ARG 128 HD2 -0.80 -0.08 0.05 -0.04 3.22 2.34 2qr6A1 ARG 128 HD3 -0.80 -0.13 0.08 -0.04 3.22 2.33 2qr6A1 ILE 129 H 0.22 0.58 -0.06 -0.55 8.25 8.45 2qr6A1 ILE 129 HA 0.36 -0.05 0.43 -0.75 4.18 4.17 2qr6A1 ILE 129 HB 0.13 0.13 0.11 -0.04 1.89 2.22 2qr6A1 ILE 129 HG12 0.18 -0.08 -0.07 -0.04 1.49 1.48 2qr6A1 ILE 129 HG13 0.36 0.10 0.01 -0.04 1.21 1.63 2qr6A1 ILE 129 HG23 0.09 0.03 -0.26 -0.04 0.93 0.75 2qr6A1 ILE 129 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 2qr6A1 ALA 130 H 0.07 0.54 -0.22 -0.55 8.40 8.25 2qr6A1 ALA 130 HA 0.04 0.10 0.42 -0.75 4.34 4.15 2qr6A1 ALA 130 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 2qr6A1 GLN 131 H 0.01 0.35 -0.26 -0.55 8.47 8.02 2qr6A1 GLN 131 HA 0.00 0.02 0.46 -0.75 4.36 4.09 2qr6A1 GLN 131 HB2 -0.05 0.02 0.14 -0.04 2.15 2.22 2qr6A1 GLN 131 HB3 -0.05 0.12 0.16 -0.04 2.02 2.21 2qr6A1 GLN 131 HG2 -0.01 0.01 -0.19 -0.04 2.40 2.17 2qr6A1 GLN 131 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 2qr6A1 GLN 131 HE21 -0.05 -0.10 -0.03 -0.04 6.97 6.75 2qr6A1 GLN 131 HE22 -0.02 0.05 -0.09 -0.04 7.69 7.59 2qr6A1 VAL 132 H 0.09 0.35 -0.18 -0.55 8.24 7.95 2qr6A1 VAL 132 HA 0.07 -0.01 0.42 -0.75 4.13 3.86 2qr6A1 VAL 132 HB 0.16 0.13 0.11 -0.04 2.12 2.48 2qr6A1 VAL 132 HG13 0.09 -0.00 -0.20 -0.04 0.97 0.82 2qr6A1 VAL 132 HG23 0.28 0.02 0.03 -0.04 0.95 1.23 2qr6A1 ARG 133 H 0.07 0.62 0.01 -0.55 8.46 8.61 2qr6A1 ARG 133 HA 0.04 0.08 0.38 -0.75 4.34 4.08 2qr6A1 ARG 133 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 2qr6A1 ARG 133 HB3 0.04 0.04 0.18 -0.04 1.80 2.01 2qr6A1 ARG 133 HG2 0.03 -0.05 -0.11 -0.04 1.67 1.50 2qr6A1 ARG 133 HG3 0.03 0.04 0.08 -0.04 1.67 1.78 2qr6A1 ARG 133 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.14 2qr6A1 ARG 133 HD3 0.03 0.18 0.06 -0.04 3.22 3.45 2qr6A1 ASP 134 H 0.03 0.65 -0.16 -0.55 8.40 8.38 2qr6A1 ASP 134 HA 0.02 0.02 0.36 -0.75 4.63 4.28 2qr6A1 ASP 134 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 2qr6A1 ASP 134 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67 2qr6A1 SER 135 H 0.03 0.43 -0.52 -0.55 8.46 7.85 2qr6A1 SER 135 HA 0.01 0.01 0.57 -0.75 4.49 4.33 2qr6A1 SER 135 HB2 0.02 -0.10 0.11 -0.04 3.95 3.94 2qr6A1 SER 135 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 2qr6A1 GLY 136 H 0.02 0.56 -0.18 -0.55 8.43 8.28 2qr6A1 GLY 136 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 2qr6A1 GLY 136 HA3 0.01 0.06 0.64 -0.51 4.01 4.22 2qr6A1 GLU 137 H 0.02 0.05 -0.28 -0.55 8.60 7.84 2qr6A1 GLU 137 HA 0.03 0.07 0.53 -0.75 4.29 4.16 2qr6A1 GLU 137 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.05 2qr6A1 GLU 137 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 2qr6A1 GLU 137 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.22 2qr6A1 GLU 137 HG3 0.02 0.14 0.09 -0.04 2.34 2.55 2qr6A1 ILE 138 H 0.04 0.09 0.16 -0.55 8.25 7.99 2qr6A1 ILE 138 HA -0.04 0.09 0.46 -0.75 4.18 3.94 2qr6A1 ILE 138 HB 0.05 -0.02 0.13 -0.04 1.89 2.02 2qr6A1 ILE 138 HG12 0.01 0.02 0.11 -0.04 1.49 1.59 2qr6A1 ILE 138 HG13 -0.21 -0.03 0.02 -0.04 1.21 0.94 2qr6A1 ILE 138 HG23 -0.40 -0.01 -0.16 -0.04 0.93 0.32 2qr6A1 ILE 138 HD13 0.00 0.03 -0.03 -0.04 0.88 0.84 2qr6A1 VAL 139 H -0.04 0.17 0.18 -0.55 8.24 8.00 2qr6A1 VAL 139 HA 0.00 0.15 0.63 -0.75 4.13 4.15 2qr6A1 VAL 139 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 2qr6A1 VAL 139 HG13 0.03 -0.03 -0.28 -0.04 0.97 0.65 2qr6A1 VAL 139 HG23 0.03 0.04 -0.14 -0.04 0.95 0.85 2qr6A1 ALA 140 H -0.03 0.41 0.17 -0.55 8.40 8.40 2qr6A1 ALA 140 HA -0.05 0.21 0.97 -0.75 4.34 4.72 2qr6A1 ALA 140 HB3 -0.06 0.05 -0.05 -0.04 1.41 1.30 2qr6A1 VAL 141 H -0.04 0.58 0.29 -0.55 8.24 8.52 2qr6A1 VAL 141 HA -0.13 0.10 1.07 -0.75 4.13 4.42 2qr6A1 VAL 141 HB -0.03 0.01 0.03 -0.04 2.12 2.08 2qr6A1 VAL 141 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 2qr6A1 VAL 141 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.60 2qr6A1 ARG 142 H -0.14 0.79 0.38 -0.55 8.46 8.93 2qr6A1 ARG 142 HA -0.05 0.39 1.03 -0.75 4.34 4.95 2qr6A1 ARG 142 HB2 -0.11 -0.01 0.01 -0.04 1.90 1.75 2qr6A1 ARG 142 HB3 -0.14 -0.01 0.18 -0.04 1.80 1.79 2qr6A1 ARG 142 HG2 -0.05 0.17 0.01 -0.04 1.67 1.76 2qr6A1 ARG 142 HG3 -0.10 -0.05 -0.07 -0.04 1.67 1.41 2qr6A1 ARG 142 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.02 2qr6A1 ARG 142 HD3 -0.08 -0.16 -0.48 -0.04 3.22 2.46 2qr6A1 VAL 143 H -0.02 0.79 0.48 -0.55 8.24 8.94 2qr6A1 VAL 143 HA -0.03 0.00 0.72 -0.75 4.13 4.06 2qr6A1 VAL 143 HB -0.01 -0.06 -0.00 -0.04 2.12 2.01 2qr6A1 VAL 143 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.64 2qr6A1 VAL 143 HG23 0.02 0.05 -0.08 -0.04 0.95 0.90 2qr6A1 SER 144 H -0.02 0.08 0.10 -0.55 8.46 8.08 2qr6A1 SER 144 HA -0.01 0.33 0.61 -0.75 4.49 4.67 2qr6A1 SER 144 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 2qr6A1 SER 144 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 2qr6A1 PRO 145 HA -0.05 0.12 0.48 -0.51 4.44 4.48 2qr6A1 PRO 145 HB2 -0.05 0.02 0.05 -0.04 2.28 2.27 2qr6A1 PRO 145 HB3 -0.04 0.11 0.07 -0.04 2.02 2.12 2qr6A1 PRO 145 HG2 -0.00 0.07 0.03 -0.04 2.03 2.08 2qr6A1 PRO 145 HG3 -0.00 0.12 -0.10 -0.04 2.03 2.01 2qr6A1 PRO 145 HD2 -0.00 0.04 0.15 -0.04 3.68 3.83 2qr6A1 PRO 145 HD3 -0.00 0.24 -0.23 -0.04 3.65 3.62 2qr6A1 GLN 146 H -0.04 0.10 -0.14 -0.55 8.47 7.84 2qr6A1 GLN 146 HA -0.10 0.11 0.29 -0.75 4.36 3.91 2qr6A1 GLN 146 HB2 -0.02 -0.09 0.06 -0.04 2.15 2.06 2qr6A1 GLN 146 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.01 2qr6A1 GLN 146 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 2qr6A1 GLN 146 HG3 -0.06 0.05 0.04 -0.04 2.39 2.38 2qr6A1 GLN 146 HE21 0.03 -0.03 0.06 -0.04 6.97 6.99 2qr6A1 GLN 146 HE22 0.02 0.06 0.03 -0.04 7.69 7.76 2qr6A1 ASN 147 H -0.04 0.05 -0.30 -0.55 8.53 7.69 2qr6A1 ASN 147 HA -0.06 0.25 0.87 -0.75 4.76 5.07 2qr6A1 ASN 147 HB2 -0.02 -0.05 0.07 -0.04 2.88 2.83 2qr6A1 ASN 147 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.85 2qr6A1 ASN 147 HD21 -0.01 0.09 -0.04 -0.04 7.03 7.03 2qr6A1 ASN 147 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 2qr6A1 VAL 148 H -0.10 0.46 -0.23 -0.55 8.24 7.81 2qr6A1 VAL 148 HA -0.04 -0.06 0.21 -0.75 4.13 3.49 2qr6A1 VAL 148 HB -0.06 0.10 0.02 -0.04 2.12 2.14 2qr6A1 VAL 148 HG13 -0.28 0.09 0.04 -0.04 0.97 0.77 2qr6A1 VAL 148 HG23 0.04 0.00 -0.11 -0.04 0.95 0.85 2qr6A1 ARG 149 H -0.26 0.17 -0.14 -0.55 8.46 7.68 2qr6A1 ARG 149 HA -0.37 0.13 0.31 -0.75 4.34 3.65 2qr6A1 ARG 149 HB2 -0.15 -0.02 0.04 -0.04 1.90 1.72 2qr6A1 ARG 149 HB3 -0.12 0.06 0.01 -0.04 1.80 1.71 2qr6A1 ARG 149 HG2 -0.64 0.05 -0.00 -0.04 1.67 1.05 2qr6A1 ARG 149 HG3 -0.44 -0.04 0.03 -0.04 1.67 1.18 2qr6A1 GLU 150 H -0.06 0.09 -0.27 -0.55 8.60 7.81 2qr6A1 GLU 150 HA 0.00 0.00 0.51 -0.75 4.29 4.05 2qr6A1 GLU 150 HB2 -0.02 0.00 0.08 -0.04 2.09 2.10 2qr6A1 GLU 150 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 2qr6A1 GLU 150 HG2 0.00 -0.00 -0.12 -0.04 2.34 2.18 2qr6A1 GLU 150 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2qr6A1 ILE 151 H -0.01 0.54 0.06 -0.55 8.25 8.29 2qr6A1 ILE 151 HA 0.02 0.09 0.48 -0.75 4.18 4.01 2qr6A1 ILE 151 HB -0.00 0.01 0.00 -0.04 1.89 1.87 2qr6A1 ILE 151 HG12 -0.01 0.08 0.08 -0.04 1.49 1.59 2qr6A1 ILE 151 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 2qr6A1 ILE 151 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.77 2qr6A1 ILE 151 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 2qr6A1 ALA 152 H 0.06 0.59 0.02 -0.55 8.40 8.52 2qr6A1 ALA 152 HA 0.07 -0.06 0.30 -0.75 4.34 3.90 2qr6A1 ALA 152 HB3 0.26 0.01 0.03 -0.04 1.41 1.68 2qr6A1 PRO 153 HA 0.04 0.07 0.42 -0.51 4.44 4.46 2qr6A1 PRO 153 HB2 0.05 0.03 -0.04 -0.04 2.28 2.29 2qr6A1 PRO 153 HB3 0.05 0.04 0.06 -0.04 2.02 2.12 2qr6A1 PRO 153 HG2 0.10 0.13 0.06 -0.04 2.03 2.27 2qr6A1 PRO 153 HG3 0.15 0.03 0.02 -0.04 2.03 2.18 2qr6A1 PRO 153 HD2 0.08 0.20 -0.48 -0.04 3.68 3.43 2qr6A1 PRO 153 HD3 0.20 0.13 -0.03 -0.04 3.65 3.91 2qr6A1 ILE 154 H 0.04 0.29 -0.29 -0.55 8.25 7.74 2qr6A1 ILE 154 HA 0.03 0.06 0.49 -0.75 4.18 4.00 2qr6A1 ILE 154 HB 0.03 0.15 0.17 -0.04 1.89 2.19 2qr6A1 ILE 154 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 2qr6A1 ILE 154 HG13 0.03 0.05 0.07 -0.04 1.21 1.31 2qr6A1 ILE 154 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2qr6A1 ILE 154 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 2qr6A1 VAL 155 H 0.03 0.48 -0.07 -0.55 8.24 8.13 2qr6A1 VAL 155 HA 0.03 0.05 0.32 -0.75 4.13 3.77 2qr6A1 VAL 155 HB 0.01 -0.04 -0.02 -0.04 2.12 2.02 2qr6A1 VAL 155 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 2qr6A1 VAL 155 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 2qr6A1 ILE 156 H 0.03 0.49 -0.17 -0.55 8.25 8.05 2qr6A1 ILE 156 HA 0.02 0.08 0.49 -0.75 4.18 4.02 2qr6A1 ILE 156 HB 0.02 0.03 0.11 -0.04 1.89 2.00 2qr6A1 ILE 156 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 2qr6A1 ILE 156 HG13 0.02 -0.03 -0.02 -0.04 1.21 1.13 2qr6A1 ILE 156 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 2qr6A1 ILE 156 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.64 2qr6A1 LYS 157 H 0.02 0.49 -0.14 -0.55 8.42 8.24 2qr6A1 LYS 157 HA 0.02 0.04 0.43 -0.75 4.32 4.05 2qr6A1 LYS 157 HB2 0.02 0.04 0.17 -0.04 1.87 2.06 2qr6A1 LYS 157 HB3 0.02 0.11 0.18 -0.04 1.79 2.06 2qr6A1 ALA 158 H 0.03 0.31 -0.32 -0.55 8.40 7.87 2qr6A1 ALA 158 HA 0.03 0.04 0.41 -0.75 4.34 4.08 2qr6A1 ALA 158 HB3 0.05 -0.02 0.09 -0.04 1.41 1.49 2qr6A1 GLY 159 H 0.03 0.29 -0.48 -0.55 8.43 7.72 2qr6A1 GLY 159 HA2 0.03 0.05 0.17 -0.51 4.01 3.74 2qr6A1 GLY 159 HA3 0.03 0.09 0.79 -0.51 4.01 4.42 2qr6A1 ALA 160 H 0.02 0.46 0.19 -0.55 8.40 8.52 2qr6A1 ALA 160 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 2qr6A1 ALA 160 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.19 2qr6A1 ASP 161 H -0.02 0.54 0.45 -0.55 8.40 8.82 2qr6A1 ASP 161 HA 0.04 0.18 0.83 -0.75 4.63 4.93 2qr6A1 ASP 161 HB2 -0.12 -0.00 0.12 -0.04 2.71 2.66 2qr6A1 ASP 161 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 2qr6A1 LEU 162 H -0.03 0.36 0.28 -0.55 8.37 8.43 2qr6A1 LEU 162 HA 0.02 0.00 0.76 -0.75 4.35 4.37 2qr6A1 LEU 162 HB2 -0.07 -0.08 0.01 -0.04 1.64 1.46 2qr6A1 LEU 162 HB3 -0.02 0.00 -0.17 -0.04 1.64 1.41 2qr6A1 LEU 162 HG -0.06 0.13 -0.28 -0.04 1.64 1.39 2qr6A1 LEU 162 HD13 -0.23 -0.01 -0.20 -0.04 0.93 0.45 2qr6A1 LEU 162 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 2qr6A1 LEU 163 H 0.01 0.72 0.21 -0.55 8.37 8.77 2qr6A1 LEU 163 HA 0.00 0.19 0.92 -0.75 4.35 4.71 2qr6A1 LEU 163 HB2 0.02 0.03 -0.07 -0.04 1.64 1.57 2qr6A1 LEU 163 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 2qr6A1 LEU 163 HG 0.05 -0.01 -0.36 -0.04 1.64 1.28 2qr6A1 LEU 163 HD13 0.04 0.03 -0.03 -0.04 0.93 0.92 2qr6A1 LEU 163 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 2qr6A1 VAL 164 H -0.01 0.73 0.23 -0.55 8.24 8.64 2qr6A1 VAL 164 HA 0.01 0.27 0.83 -0.75 4.13 4.50 2qr6A1 VAL 164 HB -0.04 -0.09 -0.09 -0.04 2.12 1.85 2qr6A1 VAL 164 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 2qr6A1 VAL 164 HG23 -0.01 0.00 -0.31 -0.04 0.95 0.59 2qr6A1 ILE 165 H 0.03 0.75 0.29 -0.55 8.25 8.77 2qr6A1 ILE 165 HA 0.01 0.20 0.83 -0.75 4.18 4.47 2qr6A1 ILE 165 HB 0.03 -0.03 0.22 -0.04 1.89 2.07 2qr6A1 ILE 165 HG12 0.07 -0.02 -0.14 -0.04 1.49 1.36 2qr6A1 ILE 165 HG13 0.07 0.03 -0.21 -0.04 1.21 1.05 2qr6A1 ILE 165 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2qr6A1 ILE 165 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 2qr6A1 GLN 166 H -0.01 0.56 0.16 -0.55 8.47 8.64 2qr6A1 GLN 166 HA 0.01 0.42 1.07 -0.75 4.36 5.10 2qr6A1 GLN 166 HB2 -0.01 -0.01 -0.35 -0.04 2.15 1.74 2qr6A1 GLN 166 HB3 -0.04 -0.06 -0.07 -0.04 2.02 1.80 2qr6A1 GLN 166 HG2 0.03 -0.04 -0.44 -0.04 2.40 1.91 2qr6A1 GLN 166 HG3 0.03 0.05 -0.29 -0.04 2.39 2.13 2qr6A1 GLN 166 HE21 0.11 -0.10 -0.22 -0.04 6.97 6.72 2qr6A1 GLN 166 HE22 0.07 0.11 -0.26 -0.04 7.69 7.57 2qr6A1 GLY 167 H 0.02 0.66 0.38 -0.55 8.43 8.95 2qr6A1 GLY 167 HA2 0.04 0.09 0.66 -0.51 4.01 4.28 2qr6A1 GLY 167 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 2qr6A1 THR 168 H 0.05 0.13 0.15 -0.55 8.28 8.07 2qr6A1 THR 168 HA 0.06 0.09 0.57 -0.75 4.39 4.35 2qr6A1 THR 168 HB 0.04 -0.04 0.15 -0.04 4.32 4.42 2qr6A1 THR 168 HG23 0.06 0.03 0.09 -0.04 1.22 1.35 2qr6A1 LEU 169 H 0.04 0.16 -0.14 -0.55 8.37 7.88 2qr6A1 LEU 169 HA 0.03 0.25 0.65 -0.75 4.35 4.53 2qr6A1 LEU 169 HB2 0.03 -0.03 -0.21 -0.04 1.64 1.39 2qr6A1 LEU 169 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2qr6A1 LEU 169 HG 0.03 0.15 -0.12 -0.04 1.64 1.66 2qr6A1 LEU 169 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2qr6A1 LEU 169 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2qr6A1 ILE 170 H 0.03 0.86 0.23 -0.55 8.25 8.83 2qr6A1 ILE 170 HA 0.03 0.08 0.71 -0.75 4.18 4.25 2qr6A1 ILE 170 HB 0.02 -0.02 -0.35 -0.04 1.89 1.50 2qr6A1 ILE 170 HG12 0.02 0.20 -0.06 -0.04 1.49 1.61 2qr6A1 ILE 170 HG13 0.01 -0.08 0.03 -0.04 1.21 1.13 2qr6A1 ILE 170 HG23 0.02 0.00 -0.40 -0.04 0.93 0.52 2qr6A1 ILE 170 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2qr6A1 SER 171 H 0.05 0.22 0.09 -0.55 8.46 8.28 2qr6A1 SER 171 HA 0.04 0.12 0.54 -0.75 4.49 4.44 2qr6A1 SER 171 HB2 0.06 -0.06 0.17 -0.04 3.95 4.08 2qr6A1 SER 171 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 2qr6A1 ALA 172 H 0.06 0.15 0.12 -0.55 8.40 8.18 2qr6A1 ALA 172 HA 0.04 0.08 0.50 -0.75 4.34 4.21 2qr6A1 ALA 172 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 2qr6A1 GLU 173 H 0.04 0.07 -0.01 -0.55 8.60 8.15 2qr6A1 GLU 173 HA 0.03 0.14 0.78 -0.75 4.29 4.49 2qr6A1 HIS 174 H 0.10 0.27 0.08 -0.55 8.41 8.31 2qr6A1 HIS 174 HA -0.00 0.12 0.71 -0.75 4.63 4.71 2qr6A1 HIS 174 HB2 -0.00 0.01 -0.11 -0.04 3.26 3.13 2qr6A1 HIS 174 HB3 -0.01 -0.00 -0.01 -0.04 3.20 3.14 2qr6A1 HIS 174 HD2 -0.01 -0.08 -0.51 -0.04 6.97 6.33 2qr6A1 HIS 174 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.66 2qr6A1 VAL 175 H -0.49 0.20 0.08 -0.55 8.24 7.48 2qr6A1 VAL 175 HA -0.06 0.13 0.76 -0.75 4.13 4.21 2qr6A1 VAL 175 HB -0.16 0.00 0.10 -0.04 2.12 2.02 2qr6A1 VAL 175 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.89 2qr6A1 VAL 175 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.72 2qr6A1 ASN 176 H 0.02 0.14 0.14 -0.55 8.53 8.29 2qr6A1 ASN 176 HA 0.07 0.20 0.79 -0.75 4.76 5.06 2qr6A1 THR 177 H 0.05 0.29 0.06 -0.55 8.28 8.13 2qr6A1 THR 177 HA 0.01 0.06 0.12 -0.75 4.39 3.83 2qr6A1 THR 177 HB -0.00 0.03 -0.02 -0.04 4.32 4.29 2qr6A1 THR 177 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 2qr6A1 ASN 183 HA 0.04 0.04 0.21 -0.75 4.76 4.30 2qr6A1 LEU 184 H 0.04 0.22 0.19 -0.55 8.37 8.28 2qr6A1 LEU 184 HA 0.12 0.04 0.58 -0.75 4.35 4.34 2qr6A1 LEU 184 HB2 0.03 0.08 0.25 -0.04 1.64 1.96 2qr6A1 LEU 184 HB3 0.05 0.04 0.18 -0.04 1.64 1.87 2qr6A1 LEU 184 HG 0.09 -0.00 -0.00 -0.04 1.64 1.68 2qr6A1 LEU 184 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 2qr6A1 LEU 184 HD23 0.03 -0.01 0.04 -0.04 0.89 0.92 2qr6A1 LYS 185 H 0.05 0.10 -0.06 -0.55 8.42 7.96 2qr6A1 LYS 185 HA 0.05 0.20 0.61 -0.75 4.32 4.42 2qr6A1 LYS 185 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2qr6A1 LYS 185 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2qr6A1 LYS 185 HG2 0.03 -0.03 -0.23 -0.04 1.46 1.20 2qr6A1 LYS 185 HG3 0.04 0.13 0.11 -0.04 1.46 1.70 2qr6A1 LYS 185 HD2 0.04 0.13 -0.00 -0.04 1.69 1.82 2qr6A1 LYS 185 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.56 2qr6A1 GLU 186 H 0.06 0.19 -0.22 -0.55 8.60 8.09 2qr6A1 GLU 186 HA 0.04 0.08 0.43 -0.75 4.29 4.07 2qr6A1 GLU 186 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2qr6A1 GLU 186 HB3 0.07 0.13 0.11 -0.04 1.99 2.26 2qr6A1 PHE 187 H 0.20 0.46 -0.18 -0.55 8.34 8.26 2qr6A1 PHE 187 HA 0.01 0.02 0.37 -0.75 4.62 4.26 2qr6A1 PHE 187 HB2 0.01 0.01 0.10 -0.04 3.15 3.22 2qr6A1 PHE 187 HB3 0.01 0.01 0.19 -0.04 3.06 3.23 2qr6A1 PHE 187 HD2 0.00 0.02 -0.07 -0.04 7.28 7.20 2qr6A1 PHE 187 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 2qr6A1 PHE 187 HZ 0.00 -0.01 -0.13 -0.04 7.32 7.14 2qr6A1 ILE 188 H 0.14 0.71 0.02 -0.55 8.25 8.57 2qr6A1 ILE 188 HA -0.14 -0.06 0.40 -0.75 4.18 3.62 2qr6A1 ILE 188 HB 0.05 0.23 0.17 -0.04 1.89 2.29 2qr6A1 ILE 188 HG12 0.10 -0.08 -0.03 -0.04 1.49 1.44 2qr6A1 ILE 188 HG13 0.21 0.02 0.07 -0.04 1.21 1.47 2qr6A1 ILE 188 HG23 0.01 -0.04 -0.26 -0.04 0.93 0.60 2qr6A1 ILE 188 HD13 0.07 -0.05 -0.12 -0.04 0.88 0.74 2qr6A1 GLY 189 H -0.00 0.59 -0.17 -0.55 8.43 8.30 2qr6A1 GLY 189 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.89 2qr6A1 GLY 189 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 2qr6A1 SER 190 H -0.11 0.34 -0.38 -0.55 8.46 7.77 2qr6A1 SER 190 HA -0.06 0.01 0.52 -0.75 4.49 4.21 2qr6A1 SER 190 HB2 -0.06 -0.14 0.09 -0.04 3.95 3.80 2qr6A1 SER 190 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 2qr6A1 LEU 191 H -0.20 0.40 -0.24 -0.55 8.37 7.79 2qr6A1 LEU 191 HA -0.15 -0.02 0.53 -0.75 4.35 3.96 2qr6A1 LEU 191 HB2 -0.15 0.24 0.11 -0.04 1.64 1.80 2qr6A1 LEU 191 HB3 -0.12 -0.21 0.08 -0.04 1.64 1.35 2qr6A1 LEU 191 HG -0.63 0.28 0.03 -0.04 1.64 1.29 2qr6A1 LEU 191 HD13 -0.23 -0.04 -0.09 -0.04 0.93 0.53 2qr6A1 LEU 191 HD23 -0.40 -0.03 -0.12 -0.04 0.89 0.30 2qr6A1 ASP 192 H -0.06 0.06 0.13 -0.55 8.40 7.99 2qr6A1 ASP 192 HA -0.03 0.23 0.78 -0.75 4.63 4.85 2qr6A1 ASP 192 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 2qr6A1 ASP 192 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 2qr6A1 VAL 193 H -0.04 0.08 -0.17 -0.55 8.24 7.57 2qr6A1 VAL 193 HA 0.02 0.26 0.90 -0.75 4.13 4.56 2qr6A1 VAL 193 HB 0.02 0.11 -0.15 -0.04 2.12 2.07 2qr6A1 VAL 193 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2qr6A1 VAL 193 HG23 -0.01 -0.05 -0.19 -0.04 0.95 0.66 2qr6A1 PRO 194 HA 0.02 0.16 0.57 -0.51 4.44 4.68 2qr6A1 PRO 194 HB2 0.06 -0.05 -0.07 -0.04 2.28 2.18 2qr6A1 PRO 194 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2qr6A1 PRO 194 HG2 0.10 -0.09 0.18 -0.04 2.03 2.17 2qr6A1 PRO 194 HG3 0.19 -0.01 0.10 -0.04 2.03 2.28 2qr6A1 PRO 194 HD2 0.09 0.37 0.37 -0.04 3.68 4.47 2qr6A1 PRO 194 HD3 0.06 0.13 0.16 -0.04 3.65 3.96 2qr6A1 VAL 195 H 0.03 0.19 0.23 -0.55 8.24 8.14 2qr6A1 VAL 195 HA 0.03 0.33 1.07 -0.75 4.13 4.81 2qr6A1 VAL 195 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 2qr6A1 VAL 195 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 2qr6A1 VAL 195 HG23 0.01 0.05 -0.15 -0.04 0.95 0.81 2qr6A1 ILE 196 H 0.04 0.67 0.33 -0.55 8.25 8.73 2qr6A1 ILE 196 HA 0.06 0.22 0.84 -0.75 4.18 4.55 2qr6A1 ILE 196 HB 0.04 -0.03 -0.03 -0.04 1.89 1.83 2qr6A1 ILE 196 HG12 0.10 -0.00 -0.18 -0.04 1.49 1.37 2qr6A1 ILE 196 HG13 0.05 -0.04 -0.41 -0.04 1.21 0.78 2qr6A1 ILE 196 HG23 0.08 -0.02 -0.42 -0.04 0.93 0.53 2qr6A1 ILE 196 HD13 0.10 0.00 -0.26 -0.04 0.88 0.68 2qr6A1 ALA 197 H 0.04 0.64 0.26 -0.55 8.40 8.79 2qr6A1 ALA 197 HA 0.03 0.30 1.08 -0.75 4.34 5.00 2qr6A1 ALA 197 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2qr6A1 GLY 198 H 0.02 0.73 0.41 -0.55 8.43 9.04 2qr6A1 GLY 198 HA2 0.02 0.04 0.14 -0.51 4.01 3.70 2qr6A1 GLY 198 HA3 0.03 0.06 0.62 -0.51 4.01 4.21 2qr6A1 GLY 199 H 0.03 0.34 -0.08 -0.55 8.43 8.18 2qr6A1 GLY 199 HA2 0.03 0.27 0.43 -0.51 4.01 4.23 2qr6A1 GLY 199 HA3 0.03 0.32 0.22 -0.51 4.01 4.08 2qr6A1 VAL 200 H 0.02 0.72 0.45 -0.55 8.24 8.87 2qr6A1 VAL 200 HA 0.02 0.12 0.87 -0.75 4.13 4.39 2qr6A1 VAL 200 HB -0.00 0.07 0.07 -0.04 2.12 2.22 2qr6A1 VAL 200 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.69 2qr6A1 VAL 200 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 2qr6A1 ASN 201 H 0.02 0.15 0.17 -0.55 8.53 8.31 2qr6A1 ASN 201 HA 0.02 0.24 0.98 -0.75 4.76 5.24 2qr6A1 ASN 201 HB2 0.02 0.07 0.04 -0.04 2.88 2.97 2qr6A1 ASN 201 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 2qr6A1 ASN 201 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 2qr6A1 ASN 201 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 2qr6A1 ASP 202 H 0.01 0.12 0.10 -0.55 8.40 8.08 2qr6A1 ASP 202 HA 0.05 0.28 0.94 -0.75 4.63 5.15 2qr6A1 ASP 202 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 2qr6A1 ASP 202 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 2qr6A1 TYR 203 H 0.16 0.22 0.13 -0.55 8.29 8.25 2qr6A1 TYR 203 HA -0.03 0.16 0.26 -0.75 4.56 4.19 2qr6A1 TYR 203 HB2 -0.01 0.09 0.13 -0.04 3.06 3.24 2qr6A1 TYR 203 HB3 -0.02 -0.06 0.17 -0.04 2.98 3.03 2qr6A1 TYR 203 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 2qr6A1 TYR 203 HE2 -0.01 0.05 -0.22 -0.04 6.85 6.63 2qr6A1 THR 204 H 0.14 0.08 -0.06 -0.55 8.28 7.88 2qr6A1 THR 204 HA -0.14 0.16 0.32 -0.75 4.39 3.97 2qr6A1 THR 204 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 2qr6A1 THR 204 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.03 2qr6A1 THR 205 H -0.02 0.01 -0.15 -0.55 8.28 7.58 2qr6A1 THR 205 HA 0.03 0.05 0.46 -0.75 4.39 4.17 2qr6A1 THR 205 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 2qr6A1 THR 205 HG23 0.03 0.03 0.07 -0.04 1.22 1.31 2qr6A1 ALA 206 H -0.09 0.36 -0.27 -0.55 8.40 7.85 2qr6A1 ALA 206 HA -0.08 0.02 0.36 -0.75 4.34 3.88 2qr6A1 ALA 206 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 2qr6A1 LEU 207 H -0.33 0.47 -0.06 -0.55 8.37 7.90 2qr6A1 LEU 207 HA -0.24 0.05 0.41 -0.75 4.35 3.81 2qr6A1 LEU 207 HB2 -0.55 -0.04 0.14 -0.04 1.64 1.15 2qr6A1 LEU 207 HB3 -0.38 0.00 0.14 -0.04 1.64 1.36 2qr6A1 LEU 207 HG -0.03 0.03 -0.14 -0.04 1.64 1.46 2qr6A1 LEU 207 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2qr6A1 LEU 207 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2qr6A1 HIS 208 H -0.27 0.43 -0.19 -0.55 8.41 7.83 2qr6A1 HIS 208 HA -0.03 0.08 0.24 -0.75 4.63 4.17 2qr6A1 HIS 208 HB2 -0.02 0.02 0.16 -0.04 3.26 3.39 2qr6A1 HIS 208 HB3 -0.01 -0.11 0.10 -0.04 3.20 3.14 2qr6A1 HIS 208 HD2 0.01 0.07 -0.13 -0.04 6.97 6.88 2qr6A1 HIS 208 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.64 2qr6A1 ARG 211 HA 0.12 -0.06 0.30 -0.75 4.34 3.95 2qr6A1 ARG 211 HB2 0.07 0.07 -0.84 -0.04 1.90 1.17 2qr6A1 ARG 211 HB3 0.10 -0.08 -0.05 -0.04 1.80 1.73 2qr6A1 ARG 211 HG2 0.29 -0.04 -0.00 -0.04 1.67 1.87 2qr6A1 ARG 211 HG3 0.13 0.17 0.01 -0.04 1.67 1.94 2qr6A1 ARG 211 HD2 0.20 -0.04 -0.21 -0.04 3.22 3.13 2qr6A1 ARG 211 HD3 0.14 -0.05 -0.09 -0.04 3.22 3.18 2qr6A1 THR 212 H -0.02 0.28 -0.26 -0.55 8.28 7.73 2qr6A1 THR 212 HA 0.03 0.05 0.69 -0.75 4.39 4.41 2qr6A1 THR 212 HB 0.04 -0.01 -0.09 -0.04 4.32 4.22 2qr6A1 THR 212 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 2qr6A1 GLY 213 H 0.00 0.17 -0.25 -0.55 8.43 7.81 2qr6A1 GLY 213 HA2 0.06 0.03 0.21 -0.51 4.01 3.81 2qr6A1 GLY 213 HA3 0.04 0.20 0.70 -0.51 4.01 4.43 2qr6A1 ALA 214 H -0.00 -0.03 -0.17 -0.55 8.40 7.65 2qr6A1 ALA 214 HA 0.03 0.04 0.49 -0.75 4.34 4.14 2qr6A1 ALA 214 HB3 0.00 0.01 -0.00 -0.04 1.41 1.39 2qr6A1 VAL 215 H 0.05 0.46 0.39 -0.55 8.24 8.59 2qr6A1 VAL 215 HA 0.10 0.18 0.64 -0.75 4.13 4.30 2qr6A1 VAL 215 HB 0.10 -0.04 0.14 -0.04 2.12 2.27 2qr6A1 VAL 215 HG13 0.06 0.01 0.06 -0.04 0.97 1.06 2qr6A1 VAL 215 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.79 2qr6A1 GLY 216 H 0.07 0.32 0.18 -0.55 8.43 8.46 2qr6A1 GLY 216 HA2 0.18 0.25 0.65 -0.51 4.01 4.58 2qr6A1 GLY 216 HA3 0.17 -0.06 0.24 -0.51 4.01 3.85 2qr6A1 ILE 217 H 0.09 0.79 0.23 -0.55 8.25 8.81 2qr6A1 ILE 217 HA 0.03 0.30 0.97 -0.75 4.18 4.72 2qr6A1 ILE 217 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 2qr6A1 ILE 217 HG12 -0.03 -0.01 -0.29 -0.04 1.49 1.12 2qr6A1 ILE 217 HG13 -0.07 0.03 -0.08 -0.04 1.21 1.04 2qr6A1 ILE 217 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.74 2qr6A1 ILE 217 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 2qr6A1 ILE 218 H 0.04 0.57 0.09 -0.55 8.25 8.39 2qr6A1 ILE 218 HA 0.04 0.29 0.91 -0.75 4.18 4.66 2qr6A1 ILE 218 HB 0.03 -0.08 -0.07 -0.04 1.89 1.73 2qr6A1 ILE 218 HG12 0.05 0.01 -0.22 -0.04 1.49 1.29 2qr6A1 ILE 218 HG13 0.06 -0.03 -0.36 -0.04 1.21 0.83 2qr6A1 ILE 218 HG23 0.04 0.01 -0.27 -0.04 0.93 0.66 2qr6A1 ILE 218 HD13 0.03 -0.00 -0.31 -0.04 0.88 0.55 2qr6A1 VAL 219 H 0.03 0.61 0.27 -0.55 8.24 8.59 2qr6A1 VAL 219 HA 0.02 0.27 0.87 -0.75 4.13 4.53 2qr6A1 VAL 219 HB 0.02 -0.08 0.04 -0.04 2.12 2.05 2qr6A1 VAL 219 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 2qr6A1 VAL 219 HG23 0.01 0.07 -0.14 -0.04 0.95 0.85 2qr6A1 GLY 220 H 0.02 0.13 0.02 -0.55 8.43 8.05 2qr6A1 GLY 220 HA2 0.02 -0.07 0.33 -0.51 4.01 3.79 2qr6A1 GLY 220 HA3 0.02 0.20 0.79 -0.51 4.01 4.52 2qr6A1 GLY 221 H 0.02 0.03 0.24 -0.55 8.43 8.19 2qr6A1 GLY 221 HA2 0.05 0.27 0.89 -0.51 4.01 4.71 2qr6A1 GLY 221 HA3 0.04 -0.04 0.42 -0.51 4.01 3.91 2qr6A1 GLY 222 H 0.03 0.66 -0.09 -0.55 8.43 8.49 2qr6A1 GLY 222 HA2 -0.03 -0.07 0.01 -0.51 4.01 3.41 2qr6A1 GLY 222 HA3 -0.04 0.08 0.42 -0.51 4.01 3.96 2qr6A1 GLU 223 H -0.10 0.08 0.14 -0.55 8.60 8.18 2qr6A1 GLU 223 HA -0.00 0.00 0.76 -0.75 4.29 4.29 2qr6A1 GLU 223 HB2 0.13 -0.01 0.13 -0.04 2.09 2.30 2qr6A1 GLU 223 HB3 0.06 0.00 0.06 -0.04 1.99 2.08 2qr6A1 GLU 223 HG2 -0.08 -0.10 0.04 -0.04 2.34 2.17 2qr6A1 GLU 223 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2qr6A1 ASN 224 H 0.01 0.35 0.30 -0.55 8.53 8.64 2qr6A1 ASN 224 HA 0.02 0.19 0.62 -0.75 4.76 4.84 2qr6A1 ASN 224 HB2 0.02 0.07 0.26 -0.04 2.88 3.19 2qr6A1 ASN 224 HB3 0.03 0.18 -0.01 -0.04 2.79 2.95 2qr6A1 ASN 224 HD21 0.02 -0.08 -0.07 -0.04 7.03 6.86 2qr6A1 ASN 224 HD22 0.03 0.41 -0.20 -0.04 7.74 7.93 2qr6A1 THR 225 H -0.00 0.68 0.17 -0.55 8.28 8.58 2qr6A1 THR 225 HA 0.00 0.15 0.79 -0.75 4.39 4.58 2qr6A1 THR 225 HB -0.02 0.00 0.15 -0.04 4.32 4.41 2qr6A1 THR 225 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 2qr6A1 ASN 226 H 0.02 0.16 -0.24 -0.55 8.53 7.92 2qr6A1 ASN 226 HA 0.05 0.11 0.30 -0.75 4.76 4.47 2qr6A1 ASN 226 HB2 0.02 -0.03 0.04 -0.04 2.88 2.88 2qr6A1 ASN 226 HB3 0.03 0.12 -0.02 -0.04 2.79 2.87 2qr6A1 ASN 226 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 2qr6A1 ASN 226 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2qr6A1 SER 227 H 0.01 0.07 -0.25 -0.55 8.46 7.74 2qr6A1 SER 227 HA 0.01 0.00 0.41 -0.75 4.49 4.16 2qr6A1 SER 227 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2qr6A1 SER 227 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 2qr6A1 LEU 228 H 0.01 0.16 -0.15 -0.55 8.37 7.84 2qr6A1 LEU 228 HA 0.01 0.16 0.54 -0.75 4.35 4.31 2qr6A1 LEU 228 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 2qr6A1 LEU 228 HB3 0.00 0.06 0.02 -0.04 1.64 1.68 2qr6A1 LEU 228 HG 0.00 -0.15 0.02 -0.04 1.64 1.47 2qr6A1 LEU 228 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2qr6A1 LEU 228 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 2qr6A1 ALA 229 H 0.03 0.27 -0.03 -0.55 8.40 8.13 2qr6A1 ALA 229 HA 0.10 0.17 0.47 -0.75 4.34 4.33 2qr6A1 ALA 229 HB3 0.07 -0.03 -0.01 -0.04 1.41 1.41 2qr6A1 LEU 230 H 0.07 0.31 0.06 -0.55 8.37 8.26 2qr6A1 LEU 230 HA 0.05 0.23 0.86 -0.75 4.35 4.74 2qr6A1 LEU 230 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 2qr6A1 LEU 230 HB3 0.03 0.02 0.08 -0.04 1.64 1.72 2qr6A1 LEU 230 HG 0.16 -0.12 -0.15 -0.04 1.64 1.49 2qr6A1 LEU 230 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 2qr6A1 LEU 230 HD23 0.04 0.07 -0.13 -0.04 0.89 0.82 2qr6A1 GLY 231 H 0.03 0.15 -0.18 -0.55 8.43 7.88 2qr6A1 GLY 231 HA2 0.01 0.17 0.25 -0.51 4.01 3.93 2qr6A1 GLY 231 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 2qr6A1 GLU 233 HA 0.01 -0.20 0.22 -0.75 4.29 3.56 2qr6A1 GLU 233 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.95 2qr6A1 GLU 233 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.01 2qr6A1 GLU 233 HG2 -0.00 0.08 -0.20 -0.04 2.34 2.17 2qr6A1 GLU 233 HG3 -0.00 -0.10 -0.00 -0.04 2.34 2.19 2qr6A1 VAL 234 H 0.01 -0.01 0.10 -0.55 8.24 7.78 2qr6A1 VAL 234 HA 0.01 0.18 0.74 -0.75 4.13 4.31 2qr6A1 VAL 234 HB 0.01 0.00 0.09 -0.04 2.12 2.18 2qr6A1 VAL 234 HG13 0.01 -0.05 0.07 -0.04 0.97 0.97 2qr6A1 VAL 234 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 2qr6A1 SER 235 H 0.00 0.29 0.13 -0.55 8.46 8.34 2qr6A1 SER 235 HA 0.00 0.12 0.37 -0.75 4.49 4.23 2qr6A1 SER 235 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 2qr6A1 SER 235 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 2qr6A1 ALA 237 HA 0.03 0.00 0.26 -0.75 4.34 3.88 2qr6A1 ALA 237 HB3 0.06 0.02 -0.27 -0.04 1.41 1.18 2qr6A1 THR 238 H 0.08 0.41 -0.40 -0.55 8.28 7.81 2qr6A1 THR 238 HA 0.07 0.10 0.45 -0.75 4.39 4.26 2qr6A1 THR 238 HB 0.04 0.08 0.22 -0.04 4.32 4.62 2qr6A1 THR 238 HG23 0.04 0.02 -0.01 -0.04 1.22 1.22 2qr6A1 ALA 239 H 0.03 0.58 0.29 -0.55 8.40 8.76 2qr6A1 ALA 239 HA 0.03 0.16 0.57 -0.75 4.34 4.36 2qr6A1 ALA 239 HB3 0.02 -0.05 0.10 -0.04 1.41 1.44 2qr6A1 ILE 240 H 0.02 0.13 -0.28 -0.55 8.25 7.57 2qr6A1 ILE 240 HA 0.02 -0.02 0.27 -0.75 4.18 3.69 2qr6A1 ILE 240 HB 0.02 0.12 0.03 -0.04 1.89 2.01 2qr6A1 ILE 240 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2qr6A1 ILE 240 HG13 0.02 -0.13 -0.09 -0.04 1.21 0.97 2qr6A1 ILE 240 HG23 0.01 0.11 -0.40 -0.04 0.93 0.61 2qr6A1 ILE 240 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 2qr6A1 ALA 241 H 0.03 0.43 -0.16 -0.55 8.40 8.15 2qr6A1 ALA 241 HA 0.02 0.31 0.46 -0.75 4.34 4.37 2qr6A1 ALA 241 HB3 0.02 -0.00 0.16 -0.04 1.41 1.55 2qr6A1 ASP 242 H 0.05 0.68 -0.04 -0.55 8.40 8.54 2qr6A1 ASP 242 HA 0.10 0.03 0.45 -0.75 4.63 4.45 2qr6A1 ASP 242 HB2 0.06 0.16 0.19 -0.04 2.71 3.08 2qr6A1 ASP 242 HB3 0.12 -0.26 0.04 -0.04 2.70 2.56 2qr6A1 VAL 243 H 0.04 0.65 -0.16 -0.55 8.24 8.22 2qr6A1 VAL 243 HA -0.03 -0.06 0.40 -0.75 4.13 3.68 2qr6A1 VAL 243 HB 0.00 0.10 0.05 -0.04 2.12 2.23 2qr6A1 VAL 243 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2qr6A1 VAL 243 HG23 0.00 0.06 -0.21 -0.04 0.95 0.76 2qr6A1 ALA 244 H 0.02 0.71 -0.13 -0.55 8.40 8.44 2qr6A1 ALA 244 HA -0.02 -0.02 0.53 -0.75 4.34 4.08 2qr6A1 ALA 244 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 2qr6A1 ALA 245 H 0.08 0.53 -0.14 -0.55 8.40 8.32 2qr6A1 ALA 245 HA 0.09 0.04 0.64 -0.75 4.34 4.35 2qr6A1 ALA 245 HB3 0.17 0.03 0.15 -0.04 1.41 1.72 2qr6A1 ALA 246 H 0.06 0.43 -0.10 -0.55 8.40 8.24 2qr6A1 ALA 246 HA -0.36 -0.01 0.50 -0.75 4.34 3.71 2qr6A1 ALA 246 HB3 -0.47 0.03 0.12 -0.04 1.41 1.05 2qr6A1 ARG 247 H -0.05 0.59 -0.10 -0.55 8.46 8.34 2qr6A1 ARG 247 HA -0.03 0.00 0.42 -0.75 4.34 3.97 2qr6A1 ARG 247 HB2 -0.12 0.00 0.09 -0.04 1.90 1.83 2qr6A1 ARG 247 HB3 -0.08 0.00 0.20 -0.04 1.80 1.87 2qr6A1 ARG 247 HG2 -0.26 0.00 -0.18 -0.04 1.67 1.19 2qr6A1 ARG 247 HG3 -0.34 0.00 0.13 -0.04 1.67 1.43 2qr6A1 ARG 247 HD2 -1.27 -0.09 -0.01 -0.04 3.22 1.80 2qr6A1 ARG 247 HD3 -0.35 0.00 0.07 -0.04 3.22 2.91 2qr6A1 ARG 248 H 0.02 0.61 -0.15 -0.55 8.46 8.38 2qr6A1 ARG 248 HA 0.03 0.02 0.47 -0.75 4.34 4.10 2qr6A1 ARG 248 HB2 0.04 0.06 0.16 -0.04 1.90 2.11 2qr6A1 ARG 248 HB3 0.06 0.15 0.26 -0.04 1.80 2.23 2qr6A1 ARG 248 HG2 0.05 -0.06 -0.19 -0.04 1.67 1.43 2qr6A1 ARG 248 HG3 0.05 -0.02 0.03 -0.04 1.67 1.68 2qr6A1 ARG 248 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.18 2qr6A1 ARG 248 HD3 0.05 0.04 0.04 -0.04 3.22 3.30 2qr6A1 ASP 249 H 0.08 0.57 -0.12 -0.55 8.40 8.38 2qr6A1 ASP 249 HA 0.06 0.01 0.45 -0.75 4.63 4.40 2qr6A1 ASP 249 HB2 0.12 0.09 0.18 -0.04 2.71 3.05 2qr6A1 ASP 249 HB3 0.12 -0.06 0.07 -0.04 2.70 2.79 2qr6A1 TYR 250 H 0.12 0.64 -0.08 -0.55 8.29 8.42 2qr6A1 TYR 250 HA -0.01 0.01 0.52 -0.75 4.56 4.32 2qr6A1 TYR 250 HB2 -0.07 0.04 0.13 -0.04 3.06 3.11 2qr6A1 TYR 250 HB3 -0.07 0.04 0.17 -0.04 2.98 3.08 2qr6A1 TYR 250 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.07 2qr6A1 TYR 250 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2qr6A1 LEU 251 H 0.05 0.58 -0.12 -0.55 8.37 8.33 2qr6A1 LEU 251 HA -0.05 0.08 0.37 -0.75 4.35 3.99 2qr6A1 LEU 251 HB2 0.04 0.16 0.16 -0.04 1.64 1.95 2qr6A1 LEU 251 HB3 0.03 0.13 0.17 -0.04 1.64 1.94 2qr6A1 LEU 251 HG 0.06 -0.06 -0.15 -0.04 1.64 1.44 2qr6A1 LEU 251 HD13 0.16 -0.06 -0.37 -0.04 0.93 0.62 2qr6A1 LEU 251 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2qr6A1 ASP 252 H -0.00 0.45 -0.22 -0.55 8.40 8.08 2qr6A1 ASP 252 HA -0.01 0.00 0.38 -0.75 4.63 4.25 2qr6A1 ASP 252 HB2 0.02 0.00 0.13 -0.04 2.71 2.81 2qr6A1 ASP 252 HB3 0.01 0.13 0.19 -0.04 2.70 2.98 2qr6A1 GLU 253 H -0.06 0.60 -0.04 -0.55 8.60 8.55 2qr6A1 GLU 253 HA -0.04 0.02 0.32 -0.75 4.29 3.84 2qr6A1 GLU 253 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.10 2qr6A1 GLU 253 HB3 -0.01 0.08 0.17 -0.04 1.99 2.19 2qr6A1 GLU 253 HG2 -0.27 0.13 0.16 -0.04 2.34 2.33 2qr6A1 GLU 253 HG3 -0.14 -0.00 -0.19 -0.04 2.34 1.97 2qr6A1 THR 254 H -0.25 0.42 -0.26 -0.55 8.28 7.64 2qr6A1 THR 254 HA -0.14 0.15 0.67 -0.75 4.39 4.32 2qr6A1 THR 254 HB -0.17 -0.04 0.14 -0.04 4.32 4.20 2qr6A1 THR 254 HG23 -0.75 0.02 0.03 -0.04 1.22 0.48 2qr6A1 GLY 255 H -0.08 0.36 -0.28 -0.55 8.43 7.89 2qr6A1 GLY 255 HA2 -0.03 0.02 0.34 -0.51 4.01 3.84 2qr6A1 GLY 255 HA3 -0.03 0.04 0.55 -0.51 4.01 4.06 2qr6A1 GLY 256 H -0.05 0.27 -0.00 -0.55 8.43 8.09 2qr6A1 GLY 256 HA2 0.03 -0.03 0.20 -0.51 4.01 3.70 2qr6A1 GLY 256 HA3 0.01 0.22 0.91 -0.51 4.01 4.65 2qr6A1 ARG 257 H -0.06 0.08 -0.02 -0.55 8.46 7.91 2qr6A1 ARG 257 HA 0.09 0.00 0.40 -0.75 4.34 4.08 2qr6A1 ARG 257 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 2qr6A1 ARG 257 HB3 0.03 0.00 0.03 -0.04 1.80 1.82 2qr6A1 ARG 257 HG2 0.23 0.00 -0.29 -0.04 1.67 1.56 2qr6A1 ARG 257 HG3 0.13 -0.01 -0.01 -0.04 1.67 1.73 2qr6A1 ARG 257 HD2 0.12 0.00 -0.06 -0.04 3.22 3.24 2qr6A1 ARG 257 HD3 0.11 0.00 -0.04 -0.04 3.22 3.25 2qr6A1 TYR 258 H 0.23 0.21 0.20 -0.55 8.29 8.38 2qr6A1 TYR 258 HA 0.08 0.11 0.74 -0.75 4.56 4.73 2qr6A1 TYR 258 HB2 0.04 0.07 0.07 -0.04 3.06 3.19 2qr6A1 TYR 258 HB3 0.08 -0.01 0.19 -0.04 2.98 3.20 2qr6A1 TYR 258 HD2 -0.11 -0.01 -0.15 -0.04 7.15 6.84 2qr6A1 TYR 258 HE2 -0.29 -0.05 -0.07 -0.04 6.85 6.40 2qr6A1 VAL 259 H -0.14 0.18 0.10 -0.55 8.24 7.83 2qr6A1 VAL 259 HA 0.14 0.25 0.80 -0.75 4.13 4.56 2qr6A1 VAL 259 HB -0.09 -0.08 0.02 -0.04 2.12 1.93 2qr6A1 VAL 259 HG13 -0.02 0.01 -0.43 -0.04 0.97 0.49 2qr6A1 VAL 259 HG23 0.01 0.04 -0.14 -0.04 0.95 0.81 2qr6A1 HIS 260 H 0.38 0.63 0.30 -0.55 8.41 9.17 2qr6A1 HIS 260 HA 0.17 0.07 0.51 -0.75 4.63 4.62 2qr6A1 HIS 260 HB2 0.28 0.01 0.15 -0.04 3.26 3.66 2qr6A1 HIS 260 HB3 0.40 -0.06 -0.11 -0.04 3.20 3.39 2qr6A1 HIS 260 HD2 0.29 0.18 0.11 -0.04 6.97 7.50 2qr6A1 HIS 260 HE1 0.42 0.01 -0.06 -0.04 7.75 8.08 2qr6A1 ILE 261 H 0.10 0.16 0.22 -0.55 8.25 8.19 2qr6A1 ILE 261 HA 0.05 0.26 0.88 -0.75 4.18 4.62 2qr6A1 ILE 261 HB 0.02 0.08 0.21 -0.04 1.89 2.15 2qr6A1 ILE 261 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.30 2qr6A1 ILE 261 HG13 -0.06 0.07 -0.18 -0.04 1.21 1.00 2qr6A1 ILE 261 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.70 2qr6A1 ILE 261 HD13 -0.03 0.05 -0.22 -0.04 0.88 0.64 2qr6A1 ILE 262 H 0.06 0.76 0.26 -0.55 8.25 8.78 2qr6A1 ILE 262 HA -0.04 0.28 0.79 -0.75 4.18 4.46 2qr6A1 ILE 262 HB 0.07 -0.03 -0.08 -0.04 1.89 1.80 2qr6A1 ILE 262 HG12 0.12 0.03 -0.34 -0.04 1.49 1.25 2qr6A1 ILE 262 HG13 0.21 -0.08 -0.72 -0.04 1.21 0.58 2qr6A1 ILE 262 HG23 -0.04 -0.02 -0.47 -0.04 0.93 0.35 2qr6A1 ILE 262 HD13 0.28 0.01 -0.33 -0.04 0.88 0.79 2qr6A1 ALA 263 H -0.03 0.54 0.28 -0.55 8.40 8.65 2qr6A1 ALA 263 HA 0.01 0.17 0.80 -0.75 4.34 4.57 2qr6A1 ALA 263 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2qr6A1 ASP 264 H 0.02 0.87 0.30 -0.55 8.40 9.04 2qr6A1 ASP 264 HA 0.01 0.11 0.73 -0.75 4.63 4.72 2qr6A1 ASP 264 HB2 0.06 0.08 -0.19 -0.04 2.71 2.62 2qr6A1 ASP 264 HB3 0.06 0.06 -0.04 -0.04 2.70 2.74 2qr6A1 GLY 265 H -0.02 0.20 -0.05 -0.55 8.43 8.02 2qr6A1 GLY 265 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 2qr6A1 GLY 265 HA3 0.00 0.16 0.64 -0.51 4.01 4.30 2qr6A1 SER 266 H -0.02 0.14 0.10 -0.55 8.46 8.14 2qr6A1 SER 266 HA -0.01 0.00 0.33 -0.75 4.49 4.05 2qr6A1 SER 266 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 2qr6A1 SER 266 HB3 0.00 0.00 0.25 -0.04 3.93 4.15 2qr6A1 ILE 267 H -0.04 0.03 -0.24 -0.55 8.25 7.45 2qr6A1 ILE 267 HA 0.00 0.14 0.89 -0.75 4.18 4.46 2qr6A1 ILE 267 HB -0.06 -0.04 0.07 -0.04 1.89 1.83 2qr6A1 ILE 267 HG12 0.01 0.08 -0.24 -0.04 1.49 1.29 2qr6A1 ILE 267 HG13 -0.01 0.03 -0.61 -0.04 1.21 0.59 2qr6A1 ILE 267 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2qr6A1 ILE 267 HD13 -0.01 -0.06 -0.13 -0.04 0.88 0.64 2qr6A1 GLU 268 H 0.01 0.16 0.11 -0.55 8.60 8.34 2qr6A1 GLU 268 HA -0.02 0.16 0.83 -0.75 4.29 4.50 2qr6A1 GLU 268 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 2qr6A1 GLU 268 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2qr6A1 GLU 268 HG2 -0.06 -0.01 -0.15 -0.04 2.34 2.08 2qr6A1 GLU 268 HG3 -0.03 -0.13 -0.25 -0.04 2.34 1.89 2qr6A1 ASN 269 H 0.06 0.02 0.17 -0.55 8.53 8.24 2qr6A1 ASN 269 HA -0.05 0.34 0.73 -0.75 4.76 5.03 2qr6A1 ASN 269 HB2 -0.09 0.01 0.23 -0.04 2.88 2.98 2qr6A1 ASN 269 HB3 -0.01 0.16 -0.18 -0.04 2.79 2.72 2qr6A1 ASN 269 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2qr6A1 ASN 269 HD22 0.02 0.13 -0.06 -0.04 7.74 7.79 2qr6A1 SER 270 H -0.43 0.67 0.34 -0.55 8.46 8.50 2qr6A1 SER 270 HA 0.02 0.07 0.43 -0.75 4.49 4.25 2qr6A1 SER 270 HB2 -0.11 0.01 0.05 -0.04 3.95 3.86 2qr6A1 SER 270 HB3 -0.56 0.06 0.10 -0.04 3.93 3.48 2qr6A1 GLY 271 H -0.06 0.11 -0.12 -0.55 8.43 7.83 2qr6A1 GLY 271 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 2qr6A1 GLY 271 HA3 0.00 0.10 0.26 -0.51 4.01 3.87 2qr6A1 ASP 272 H 0.02 0.06 -0.23 -0.55 8.40 7.70 2qr6A1 ASP 272 HA 0.03 0.11 0.49 -0.75 4.63 4.51 2qr6A1 ASP 272 HB2 0.05 0.04 0.20 -0.04 2.71 2.96 2qr6A1 ASP 272 HB3 0.03 0.12 0.15 -0.04 2.70 2.95 2qr6A1 VAL 273 H 0.09 0.32 -0.19 -0.55 8.24 7.91 2qr6A1 VAL 273 HA 0.07 0.01 0.42 -0.75 4.13 3.88 2qr6A1 VAL 273 HB 0.17 0.14 0.11 -0.04 2.12 2.49 2qr6A1 VAL 273 HG13 0.26 0.01 -0.21 -0.04 0.97 0.99 2qr6A1 VAL 273 HG23 0.15 0.02 -0.10 -0.04 0.95 0.97 2qr6A1 VAL 274 H 0.07 0.49 -0.09 -0.55 8.24 8.15 2qr6A1 VAL 274 HA 0.08 0.05 0.40 -0.75 4.13 3.90 2qr6A1 VAL 274 HB 0.07 0.08 0.17 -0.04 2.12 2.40 2qr6A1 VAL 274 HG13 0.17 0.00 -0.12 -0.04 0.97 0.98 2qr6A1 VAL 274 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 2qr6A1 LYS 275 H 0.07 0.43 -0.24 -0.55 8.42 8.12 2qr6A1 LYS 275 HA 0.06 0.06 0.28 -0.75 4.32 3.96 2qr6A1 LYS 275 HB2 0.04 -0.01 0.16 -0.04 1.87 2.01 2qr6A1 LYS 275 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 2qr6A1 LYS 275 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.32 2qr6A1 LYS 275 HG3 0.05 0.12 0.07 -0.04 1.46 1.66 2qr6A1 LYS 275 HD2 0.03 -0.19 -0.04 -0.04 1.69 1.45 2qr6A1 LYS 275 HD3 0.03 0.22 0.03 -0.04 1.68 1.91 2qr6A1 LYS 275 HE2 0.03 -0.03 0.10 -0.04 2.99 3.04 2qr6A1 LYS 275 HE3 0.03 -0.18 -0.10 -0.04 2.99 2.70 2qr6A1 ALA 276 H 0.05 0.51 -0.14 -0.55 8.40 8.28 2qr6A1 ALA 276 HA 0.03 -0.02 0.48 -0.75 4.34 4.07 2qr6A1 ALA 276 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2qr6A1 ILE 277 H 0.09 0.52 -0.16 -0.55 8.25 8.15 2qr6A1 ILE 277 HA 0.06 0.15 0.44 -0.75 4.18 4.08 2qr6A1 ILE 277 HB 0.21 0.04 0.07 -0.04 1.89 2.18 2qr6A1 ILE 277 HG12 0.06 0.15 -0.04 -0.04 1.49 1.63 2qr6A1 ILE 277 HG13 0.02 -0.07 -0.11 -0.04 1.21 1.01 2qr6A1 ILE 277 HG23 0.18 0.02 -0.13 -0.04 0.93 0.96 2qr6A1 ILE 277 HD13 -0.02 -0.02 -0.33 -0.04 0.88 0.46 2qr6A1 ALA 278 H 0.14 0.50 -0.13 -0.55 8.40 8.36 2qr6A1 ALA 278 HA -0.31 0.14 0.31 -0.75 4.34 3.72 2qr6A1 ALA 278 HB3 -0.22 -0.00 0.03 -0.04 1.41 1.19 2qr6A1 CYS 279 H -0.01 0.31 -0.35 -0.55 8.50 7.91 2qr6A1 CYS 279 HA -0.04 0.10 0.46 -0.75 4.58 4.34 2qr6A1 CYS 279 HB2 0.01 0.02 0.12 -0.04 2.97 3.07 2qr6A1 CYS 279 HB3 0.00 -0.11 0.10 -0.04 2.97 2.92 2qr6A1 GLY 280 H 0.00 0.44 -0.38 -0.55 8.43 7.95 2qr6A1 GLY 280 HA2 0.01 0.05 0.27 -0.51 4.01 3.84 2qr6A1 GLY 280 HA3 0.01 0.08 0.81 -0.51 4.01 4.39 2qr6A1 ALA 281 H 0.02 0.40 0.16 -0.55 8.40 8.43 2qr6A1 ALA 281 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 2qr6A1 ALA 281 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.24 2qr6A1 ASP 282 H 0.05 0.42 0.42 -0.55 8.40 8.74 2qr6A1 ASP 282 HA 0.07 0.13 0.75 -0.75 4.63 4.82 2qr6A1 ASP 282 HB2 0.30 -0.04 0.11 -0.04 2.71 3.04 2qr6A1 ASP 282 HB3 0.40 -0.01 0.06 -0.04 2.70 3.11 2qr6A1 ALA 283 H -0.13 0.37 0.27 -0.55 8.40 8.37 2qr6A1 ALA 283 HA -0.45 0.21 0.56 -0.75 4.34 3.91 2qr6A1 ALA 283 HB3 -1.51 0.02 -0.18 -0.04 1.41 -0.29 2qr6A1 VAL 284 H -0.23 0.74 0.29 -0.55 8.24 8.49 2qr6A1 VAL 284 HA -0.06 0.00 0.91 -0.75 4.13 4.22 2qr6A1 VAL 284 HB 0.08 0.00 -0.05 -0.04 2.12 2.12 2qr6A1 VAL 284 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 2qr6A1 VAL 284 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.66 2qr6A1 VAL 285 H -0.03 0.78 0.21 -0.55 8.24 8.64 2qr6A1 VAL 285 HA -0.03 0.21 0.66 -0.75 4.13 4.22 2qr6A1 VAL 285 HB 0.03 -0.13 0.10 -0.04 2.12 2.07 2qr6A1 VAL 285 HG13 0.10 0.00 -0.39 -0.04 0.97 0.65 2qr6A1 VAL 285 HG23 0.02 0.04 -0.29 -0.04 0.95 0.68 2qr6A1 LEU 286 H -0.10 0.35 0.09 -0.55 8.37 8.16 2qr6A1 LEU 286 HA -0.23 0.10 0.80 -0.75 4.35 4.27 2qr6A1 LEU 286 HB2 -0.30 0.09 0.06 -0.04 1.64 1.45 2qr6A1 LEU 286 HB3 -0.46 -0.03 -0.10 -0.04 1.64 1.01 2qr6A1 LEU 286 HG -0.54 0.05 -0.26 -0.04 1.64 0.85 2qr6A1 LEU 286 HD13 -1.49 0.02 -0.17 -0.04 0.93 -0.75 2qr6A1 LEU 286 HD23 -0.57 0.03 -0.21 -0.04 0.89 0.10 2qr6A1 GLY 287 H -0.23 0.17 0.01 -0.55 8.43 7.84 2qr6A1 GLY 287 HA2 -0.04 0.19 0.79 -0.51 4.01 4.44 2qr6A1 GLY 287 HA3 -0.34 -0.07 0.32 -0.51 4.01 3.41 2qr6A1 SER 288 H -0.86 0.07 0.11 -0.55 8.46 7.23 2qr6A1 SER 288 HA -0.93 0.09 0.26 -0.75 4.49 3.15 2qr6A1 SER 288 HB2 -0.33 0.09 -0.01 -0.04 3.95 3.66 2qr6A1 SER 288 HB3 -0.83 -0.04 0.05 -0.04 3.93 3.07 2qr6A1 PRO 289 HA -0.04 0.09 0.47 -0.51 4.44 4.45 2qr6A1 PRO 289 HB2 -0.17 0.01 -0.13 -0.04 2.28 1.96 2qr6A1 PRO 289 HB3 0.21 0.13 0.07 -0.04 2.02 2.39 2qr6A1 PRO 289 HG2 -0.06 0.03 -0.10 -0.04 2.03 1.86 2qr6A1 PRO 289 HG3 -0.00 0.13 0.11 -0.04 2.03 2.23 2qr6A1 PRO 289 HD2 -0.26 -0.13 -0.18 -0.04 3.68 3.07 2qr6A1 PRO 289 HD3 -0.23 0.02 0.12 -0.04 3.65 3.53 2qr6A1 LEU 290 H -0.17 0.38 -0.44 -0.55 8.37 7.59 2qr6A1 LEU 290 HA 0.00 0.11 0.60 -0.75 4.35 4.31 2qr6A1 LEU 290 HB2 -0.01 0.13 -0.02 -0.04 1.64 1.70 2qr6A1 LEU 290 HB3 0.22 -0.04 0.07 -0.04 1.64 1.85 2qr6A1 LEU 290 HG -0.19 -0.11 -0.23 -0.04 1.64 1.07 2qr6A1 LEU 290 HD13 0.07 0.03 -0.04 -0.04 0.93 0.94 2qr6A1 LEU 290 HD23 -0.23 -0.00 -0.20 -0.04 0.89 0.41 2qr6A1 ALA 291 H -0.10 0.41 -0.34 -0.55 8.40 7.83 2qr6A1 ALA 291 HA -0.05 0.04 0.31 -0.75 4.34 3.88 2qr6A1 ALA 291 HB3 -0.01 0.01 -0.20 -0.04 1.41 1.17 2qr6A1 ARG 292 H -0.01 0.21 -0.41 -0.55 8.46 7.70 2qr6A1 ARG 292 HA -0.01 0.10 0.47 -0.75 4.34 4.16 2qr6A1 ARG 292 HB2 0.03 0.09 0.02 -0.04 1.90 1.99 2qr6A1 ARG 292 HB3 0.02 0.00 0.04 -0.04 1.80 1.83 2qr6A1 ARG 292 HG2 -0.02 0.03 -0.00 -0.04 1.67 1.63 2qr6A1 ARG 292 HG3 -0.02 -0.03 0.00 -0.04 1.67 1.58 2qr6A1 ARG 292 HD2 -0.01 -0.14 0.02 -0.04 3.22 3.05 2qr6A1 ARG 292 HD3 0.03 0.07 0.05 -0.04 3.22 3.32 2qr6A1 ALA 293 H 0.06 0.36 -0.39 -0.55 8.40 7.88 2qr6A1 ALA 293 HA 0.07 0.25 0.32 -0.75 4.34 4.23 2qr6A1 ALA 293 HB3 0.18 -0.05 0.08 -0.04 1.41 1.57 2qr6A1 GLU 294 H 0.07 0.46 0.24 -0.55 8.60 8.82 2qr6A1 GLU 294 HA 0.06 0.00 0.40 -0.75 4.29 3.99 2qr6A1 GLU 294 HB2 0.05 0.00 -0.09 -0.04 2.09 2.01 2qr6A1 GLU 294 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 2qr6A1 GLU 294 HG2 0.04 0.00 -0.03 -0.04 2.34 2.30 2qr6A1 GLU 294 HG3 0.05 0.00 -0.19 -0.04 2.34 2.16 2qr6A1 GLU 295 H 0.12 -0.07 -0.22 -0.55 8.60 7.88 2qr6A1 GLU 295 HA 0.11 0.17 0.46 -0.75 4.29 4.28 2qr6A1 GLU 295 HB2 0.17 -0.02 0.02 -0.04 2.09 2.22 2qr6A1 GLU 295 HB3 0.16 -0.01 0.01 -0.04 1.99 2.11 2qr6A1 GLU 295 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 2qr6A1 GLU 295 HG3 0.06 0.07 -0.05 -0.04 2.34 2.38 2qr6A1 ALA 296 H 0.15 0.39 -0.43 -0.55 8.40 7.97 2qr6A1 ALA 296 HA -0.13 0.06 0.49 -0.75 4.34 4.01 2qr6A1 ALA 296 HB3 -0.06 0.07 0.13 -0.04 1.41 1.50 2qr6A1 ALA 297 H -0.13 0.37 0.21 -0.55 8.40 8.31 2qr6A1 ALA 297 HA 0.04 0.04 0.29 -0.75 4.34 3.96 2qr6A1 ALA 297 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.35 2qr6A1 GLY 298 H -0.10 0.55 -0.08 -0.55 8.43 8.26 2qr6A1 GLY 298 HA2 0.13 0.04 0.39 -0.51 4.01 4.06 2qr6A1 GLY 298 HA3 -0.04 0.02 0.36 -0.51 4.01 3.84 2qr6A1 LYS 299 H 0.05 0.45 -0.32 -0.55 8.42 8.04 2qr6A1 LYS 299 HA 0.07 0.12 0.29 -0.75 4.32 4.04 2qr6A1 LYS 299 HB2 0.23 0.05 -0.20 -0.04 1.87 1.91 2qr6A1 LYS 299 HB3 0.12 -0.02 0.12 -0.04 1.79 1.97 2qr6A1 LYS 299 HG2 0.08 0.05 -0.01 -0.04 1.46 1.53 2qr6A1 LYS 299 HG3 0.10 0.08 -0.16 -0.04 1.46 1.45 2qr6A1 GLY 300 H 0.02 0.22 -0.10 -0.55 8.43 8.01 2qr6A1 GLY 300 HA2 -0.06 0.03 0.19 -0.51 4.01 3.66 2qr6A1 GLY 300 HA3 -0.15 0.17 0.86 -0.51 4.01 4.38 2qr6A1 TYR 301 H 0.21 0.62 -0.17 -0.55 8.29 8.40 2qr6A1 TYR 301 HA 0.01 0.19 0.89 -0.75 4.56 4.89 2qr6A1 TYR 301 HB2 0.19 0.09 0.11 -0.04 3.06 3.41 2qr6A1 TYR 301 HB3 0.17 -0.06 0.05 -0.04 2.98 3.10 2qr6A1 TYR 301 HD2 -0.17 0.17 -0.09 -0.04 7.15 7.02 2qr6A1 TYR 301 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 2qr6A1 PHE 302 H 0.24 0.65 0.33 -0.55 8.34 9.00 2qr6A1 PHE 302 HA -0.31 0.12 0.74 -0.75 4.62 4.42 2qr6A1 PHE 302 HB2 -0.12 0.10 -0.17 -0.04 3.15 2.92 2qr6A1 PHE 302 HB3 -0.05 -0.04 -0.03 -0.04 3.06 2.90 2qr6A1 PHE 302 HD2 -0.16 0.10 -0.20 -0.04 7.28 6.97 2qr6A1 PHE 302 HE2 -0.19 0.01 -0.13 -0.04 7.38 7.02 2qr6A1 PHE 302 HZ -0.34 -0.03 -0.10 -0.04 7.32 6.81 2qr6A1 TRP 303 H -1.47 0.23 0.11 -0.55 7.97 6.30 2qr6A1 TRP 303 HA -0.19 0.26 0.41 -0.75 4.62 4.34 2qr6A1 TRP 303 HB2 -0.15 0.07 -0.10 -0.04 3.23 3.01 2qr6A1 TRP 303 HB3 -0.13 0.09 -0.03 -0.04 3.23 3.12 2qr6A1 TRP 303 HD1 -0.14 0.18 -0.46 -0.04 7.22 6.75 2qr6A1 TRP 303 HE1 0.01 -0.05 -0.14 -0.04 10.20 9.98 2qr6A1 TRP 303 HE3 -0.09 0.06 -0.44 -0.04 7.59 7.08 2qr6A1 TRP 303 HZ2 -0.01 -0.01 -0.20 -0.04 7.44 7.18 2qr6A1 TRP 303 HZ3 -0.05 0.11 -0.16 -0.04 7.13 6.98 2qr6A1 TRP 303 HH2 -0.04 0.09 -0.10 -0.04 7.19 7.10 2qr6A1 PRO 304 HA -0.12 0.11 0.68 -0.51 4.44 4.59 2qr6A1 PRO 304 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 2qr6A1 PRO 304 HB3 -0.02 0.00 0.17 -0.04 2.02 2.14 2qr6A1 PRO 304 HG2 0.05 -0.16 -0.05 -0.04 2.03 1.83 2qr6A1 PRO 304 HG3 0.05 0.19 0.04 -0.04 2.03 2.27 2qr6A1 PRO 304 HD2 0.12 0.16 0.08 -0.04 3.68 3.99 2qr6A1 PRO 304 HD3 0.09 0.17 0.11 -0.04 3.65 3.98 2qr6A1 ALA 305 H 0.12 0.21 0.10 -0.55 8.40 8.27 2qr6A1 ALA 305 HA 0.13 0.11 0.39 -0.75 4.34 4.22 2qr6A1 ALA 305 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 2qr6A1 VAL 306 H 0.07 0.07 -0.28 -0.55 8.24 7.55 2qr6A1 VAL 306 HA 0.06 0.15 0.26 -0.75 4.13 3.85 2qr6A1 VAL 306 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 2qr6A1 VAL 306 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.65 2qr6A1 VAL 306 HG23 0.05 0.00 0.10 -0.04 0.95 1.06 2qr6A1 ALA 307 H 0.04 0.38 -0.57 -0.55 8.40 7.70 2qr6A1 ALA 307 HA -0.03 -0.02 0.56 -0.75 4.34 4.09 2qr6A1 ALA 307 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.15 2qr6A1 ALA 308 H -0.12 0.44 -0.31 -0.55 8.40 7.86 2qr6A1 ALA 308 HA -0.18 0.21 0.63 -0.75 4.34 4.25 2qr6A1 ALA 308 HB3 -0.60 0.03 -0.05 -0.04 1.41 0.74 2qr6A1 HIS 309 H 0.06 0.13 -0.29 -0.55 8.41 7.77 2qr6A1 HIS 309 HA -0.01 0.09 0.32 -0.75 4.63 4.28 2qr6A1 HIS 309 HB2 0.01 -0.04 0.07 -0.04 3.26 3.27 2qr6A1 HIS 309 HB3 0.00 -0.03 -0.37 -0.04 3.20 2.76 2qr6A1 HIS 309 HD2 0.04 -0.05 0.01 -0.04 6.97 6.93 2qr6A1 HIS 309 HE1 0.07 0.06 -0.01 -0.04 7.75 7.83 2qr6A1 PRO 310 HA -0.01 0.17 0.45 -0.51 4.44 4.54 2qr6A1 PRO 310 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2qr6A1 PRO 310 HB3 -0.05 0.11 0.09 -0.04 2.02 2.13 2qr6A1 PRO 310 HG2 -0.21 -0.05 0.06 -0.04 2.03 1.79 2qr6A1 PRO 310 HG3 -0.15 0.08 0.06 -0.04 2.03 1.98 2qr6A1 PRO 310 HD2 -1.07 -0.03 0.18 -0.04 3.68 2.72 2qr6A1 PRO 310 HD3 -0.24 0.24 0.18 -0.04 3.65 3.78 2qr6A1 ARG 311 H 0.44 -0.06 -0.17 -0.55 8.46 8.12 2qr6A1 ARG 311 HA 0.12 0.26 0.95 -0.75 4.34 4.92 2qr6A1 ARG 311 HB2 0.31 -0.06 0.02 -0.04 1.90 2.13 2qr6A1 ARG 311 HB3 0.16 0.02 0.00 -0.04 1.80 1.94 2qr6A1 ARG 311 HG2 0.07 0.05 -0.03 -0.04 1.67 1.73 2qr6A1 ARG 311 HG3 0.07 -0.05 -0.33 -0.04 1.67 1.33 2qr6A1 ARG 311 HD2 0.08 0.00 -0.02 -0.04 3.22 3.24 2qr6A1 ARG 311 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 2qr6A1 PHE 312 H 0.53 -0.07 -0.20 -0.55 8.34 8.05 2qr6A1 PHE 312 HA -0.02 0.25 0.73 -0.75 4.62 4.83 2qr6A1 PHE 312 HB2 -0.08 0.01 -0.28 -0.04 3.15 2.76 2qr6A1 PHE 312 HB3 -0.32 -0.09 0.09 -0.04 3.06 2.70 2qr6A1 PHE 312 HD2 -0.08 0.01 0.00 -0.04 7.28 7.17 2qr6A1 PHE 312 HE2 -0.03 -0.05 -0.06 -0.04 7.38 7.20 2qr6A1 PHE 312 HZ -0.02 0.10 0.00 -0.04 7.32 7.35 2qr6A1 PRO 313 HA -0.01 0.08 0.58 -0.51 4.44 4.58 2qr6A1 PRO 313 HB2 -0.09 -0.05 0.09 -0.04 2.28 2.19 2qr6A1 PRO 313 HB3 -0.04 0.21 0.00 -0.04 2.02 2.15 2qr6A1 PRO 313 HG2 -0.14 -0.05 0.05 -0.04 2.03 1.85 2qr6A1 PRO 313 HG3 -0.06 0.10 -0.02 -0.04 2.03 2.01 2qr6A1 PRO 313 HD2 -0.13 0.14 -0.07 -0.04 3.68 3.57 2qr6A1 PRO 313 HD3 0.03 0.21 -0.30 -0.04 3.65 3.54 2qr6A1 ARG 314 H -0.05 0.43 0.14 -0.55 8.46 8.43 2qr6A1 ARG 314 HA -0.14 0.21 0.71 -0.75 4.34 4.37 2qr6A1 ARG 314 HB2 -0.00 0.00 0.11 -0.04 1.90 1.97 2qr6A1 ARG 314 HB3 -0.01 -0.27 0.18 -0.04 1.80 1.66 2qr6A1 ARG 314 HG2 -0.12 0.03 -0.11 -0.04 1.67 1.43 2qr6A1 ARG 314 HG3 -0.10 0.32 -0.42 -0.04 1.67 1.42 2qr6A1 ARG 314 HD2 0.10 -0.16 -0.04 -0.04 3.22 3.08 2qr6A1 ARG 314 HD3 0.37 0.09 -0.08 -0.04 3.22 3.55 2qr6A1 GLY 315 H -0.05 0.45 -0.05 -0.55 8.43 8.24 2qr6A1 GLY 315 HA2 0.01 -0.00 0.57 -0.51 4.01 4.08 2qr6A1 GLY 315 HA3 0.02 -0.02 0.20 -0.51 4.01 3.70 2qr6A1 VAL 316 H 0.06 0.14 0.10 -0.55 8.24 7.99 2qr6A1 VAL 316 HA 0.03 0.25 0.95 -0.75 4.13 4.61 2qr6A1 VAL 316 HB 0.03 -0.02 -0.17 -0.04 2.12 1.92 2qr6A1 VAL 316 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 2qr6A1 VAL 316 HG23 0.08 0.08 0.09 -0.04 0.95 1.16 2qr6A1 VAL 317 H 0.07 0.15 0.15 -0.55 8.24 8.06 2qr6A1 VAL 317 HA 0.22 0.28 0.88 -0.75 4.13 4.76 2qr6A1 VAL 317 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 2qr6A1 VAL 317 HG13 -0.16 0.01 -0.17 -0.04 0.97 0.60 2qr6A1 VAL 317 HG23 -0.18 -0.00 -0.06 -0.04 0.95 0.66 2qr6A1 THR 318 H 0.17 0.58 0.35 -0.55 8.28 8.84 2qr6A1 THR 318 HA 0.06 0.15 0.76 -0.75 4.39 4.61 2qr6A1 THR 318 HB 0.04 0.07 0.08 -0.04 4.32 4.47 2qr6A1 THR 318 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 2qr6A1 GLU 319 H 0.00 0.20 0.14 -0.55 8.60 8.39 2qr6A1 GLU 319 HA -0.32 0.18 0.81 -0.75 4.29 4.20 2qr6A1 GLU 319 HB2 -0.42 0.11 0.03 -0.04 2.09 1.77 2qr6A1 GLU 319 HB3 -0.17 -0.03 -0.08 -0.04 1.99 1.67 2qr6A1 GLU 319 HG2 0.10 -0.12 0.06 -0.04 2.34 2.33 2qr6A1 GLU 319 HG3 -0.02 0.11 -0.13 -0.04 2.34 2.26 2qr6A1 SER 320 H -0.24 0.43 0.13 -0.55 8.46 8.23 2qr6A1 SER 320 HA -0.08 -0.05 0.46 -0.75 4.49 4.07 2qr6A1 SER 320 HB2 -0.11 0.07 0.07 -0.04 3.95 3.93 2qr6A1 SER 320 HB3 -0.06 -0.10 0.03 -0.04 3.93 3.75 2qr6A1 VAL 321 H -0.07 0.03 0.06 -0.55 8.24 7.71 2qr6A1 VAL 321 HA -0.07 0.26 0.58 -0.75 4.13 4.15 2qr6A1 VAL 321 HB -0.08 0.03 -0.00 -0.04 2.12 2.02 2qr6A1 VAL 321 HG13 -0.13 -0.01 0.05 -0.04 0.97 0.85 2qr6A1 VAL 321 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 2qr6A1 ALA 326 HA 0.02 -0.10 0.23 -0.75 4.34 3.74 2qr6A1 ALA 326 HB3 0.02 -0.02 0.02 -0.04 1.41 1.40 2qr6A1 ALA 327 H 0.03 0.03 0.07 -0.55 8.40 7.98 2qr6A1 ALA 327 HA 0.03 0.13 0.28 -0.75 4.34 4.02 2qr6A1 ALA 327 HB3 0.03 0.03 0.03 -0.04 1.41 1.47 2qr6A1 PRO 328 HA 0.04 0.11 0.72 -0.51 4.44 4.79 2qr6A1 PRO 328 HB2 0.05 -0.02 -0.03 -0.04 2.28 2.25 2qr6A1 PRO 328 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2qr6A1 PRO 328 HG2 0.05 -0.05 -0.13 -0.04 2.03 1.86 2qr6A1 PRO 328 HG3 0.05 -0.01 0.01 -0.04 2.03 2.04 2qr6A1 PRO 328 HD2 0.04 0.31 0.23 -0.04 3.68 4.21 2qr6A1 PRO 328 HD3 0.04 0.19 0.19 -0.04 3.65 4.02 2qr6A1 SER 329 H 0.04 0.17 0.18 -0.55 8.46 8.31 2qr6A1 SER 329 HA 0.05 0.02 0.68 -0.75 4.49 4.49 2qr6A1 SER 329 HB2 0.04 -0.03 0.17 -0.04 3.95 4.09 2qr6A1 SER 329 HB3 0.04 0.18 0.16 -0.04 3.93 4.27 2qr6A1 LEU 330 H 0.04 0.16 0.21 -0.55 8.37 8.24 2qr6A1 LEU 330 HA 0.05 0.11 0.50 -0.75 4.35 4.25 2qr6A1 LEU 330 HB2 -0.01 -0.03 0.16 -0.04 1.64 1.72 2qr6A1 LEU 330 HB3 -0.04 0.05 0.14 -0.04 1.64 1.75 2qr6A1 LEU 330 HG -0.06 0.02 -0.13 -0.04 1.64 1.43 2qr6A1 LEU 330 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 2qr6A1 LEU 330 HD23 -0.49 0.04 -0.04 -0.04 0.89 0.35 2qr6A1 GLU 331 H 0.05 0.08 -0.12 -0.55 8.60 8.06 2qr6A1 GLU 331 HA 0.18 0.14 0.37 -0.75 4.29 4.24 2qr6A1 GLU 331 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 2qr6A1 GLU 331 HB3 0.06 -0.09 0.05 -0.04 1.99 1.97 2qr6A1 GLU 331 HG2 0.09 0.08 -0.26 -0.04 2.34 2.22 2qr6A1 GLU 331 HG3 0.11 0.05 0.02 -0.04 2.34 2.48 2qr6A1 GLN 332 H 0.06 0.04 -0.30 -0.55 8.47 7.72 2qr6A1 GLN 332 HA 0.08 0.32 0.39 -0.75 4.36 4.39 2qr6A1 GLN 332 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 2qr6A1 GLN 332 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 2qr6A1 GLN 332 HG2 0.05 -0.13 -0.20 -0.04 2.40 2.08 2qr6A1 GLN 332 HG3 0.04 0.15 -0.13 -0.04 2.39 2.41 2qr6A1 GLN 332 HE21 0.03 0.07 0.01 -0.04 6.97 7.04 2qr6A1 GLN 332 HE22 0.03 -0.17 0.02 -0.04 7.69 7.53 2qr6A1 ILE 333 H 0.07 0.51 -0.14 -0.55 8.25 8.14 2qr6A1 ILE 333 HA 0.11 -0.05 0.50 -0.75 4.18 3.99 2qr6A1 ILE 333 HB 0.05 0.07 0.14 -0.04 1.89 2.12 2qr6A1 ILE 333 HG12 0.09 0.02 0.03 -0.04 1.49 1.58 2qr6A1 ILE 333 HG13 0.07 0.09 -0.06 -0.04 1.21 1.27 2qr6A1 ILE 333 HG23 0.13 0.04 -0.11 -0.04 0.93 0.94 2qr6A1 ILE 333 HD13 0.07 0.02 -0.10 -0.04 0.88 0.82 2qr6A1 LEU 334 H 0.04 0.66 -0.15 -0.55 8.37 8.37 2qr6A1 LEU 334 HA 0.06 -0.05 0.67 -0.75 4.35 4.28 2qr6A1 LEU 334 HB2 -0.16 0.13 0.07 -0.04 1.64 1.64 2qr6A1 LEU 334 HB3 -0.25 0.02 -0.02 -0.04 1.64 1.35 2qr6A1 LEU 334 HG -0.05 0.05 -0.03 -0.04 1.64 1.57 2qr6A1 LEU 334 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 2qr6A1 LEU 334 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.48 2qr6A1 HIS 335 H 0.10 0.65 0.08 -0.55 8.41 8.70 2qr6A1 HIS 335 HA 0.08 0.03 0.87 -0.75 4.63 4.86 2qr6A1 HIS 335 HB2 0.04 0.19 0.06 -0.04 3.26 3.51 2qr6A1 HIS 335 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 2qr6A1 HIS 335 HD2 0.04 -0.09 0.06 -0.04 6.97 6.94 2qr6A1 HIS 335 HE1 0.05 0.01 -0.05 -0.04 7.75 7.71 2qr6A1 GLY 336 H 0.09 0.34 0.06 -0.55 8.43 8.38 2qr6A1 GLY 336 HA2 0.05 0.06 0.02 -0.51 4.01 3.63 2qr6A1 GLY 336 HA3 0.05 -0.01 0.49 -0.51 4.01 4.03 2qr6A1 PRO 337 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2qr6A1 PRO 337 HB2 -0.00 0.09 -0.06 -0.04 2.28 2.26 2qr6A1 PRO 337 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2qr6A1 PRO 337 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2qr6A1 PRO 337 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2qr6A1 PRO 337 HD2 0.03 0.10 0.42 -0.04 3.68 4.18 2qr6A1 PRO 337 HD3 0.02 0.11 0.12 -0.04 3.65 3.87 2qr6A1 SER 338 H -0.01 0.15 0.12 -0.55 8.46 8.17 2qr6A1 SER 338 HA -0.01 0.05 0.63 -0.75 4.49 4.41 2qr6A1 SER 338 HB2 -0.04 0.03 -0.18 -0.04 3.95 3.71 2qr6A1 SER 338 HB3 -0.06 0.05 0.08 -0.04 3.93 3.95 2qr6A1 THR 339 H -0.01 0.13 0.07 -0.55 8.28 7.92 2qr6A1 THR 339 HA -0.06 0.24 0.61 -0.75 4.39 4.43 2qr6A1 THR 339 HB -0.00 0.07 -0.04 -0.04 4.32 4.30 2qr6A1 THR 339 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 2qr6A1 PRO 341 HA -0.35 -0.03 0.15 -0.51 4.44 3.70 2qr6A1 PRO 341 HB2 -0.49 0.01 0.08 -0.04 2.28 1.84 2qr6A1 PRO 341 HB3 -0.40 0.05 0.03 -0.04 2.02 1.66 2qr6A1 PRO 341 HG2 -1.62 -0.02 0.02 -0.04 2.03 0.37 2qr6A1 PRO 341 HG3 -0.65 0.07 0.05 -0.04 2.03 1.46 2qr6A1 PRO 341 HD2 -2.69 -0.01 0.18 -0.04 3.68 1.12 2qr6A1 PRO 341 HD3 -0.76 0.16 0.87 -0.04 3.65 3.88 2qr6A1 TRP 342 H -0.34 0.18 0.12 -0.55 7.97 7.38 2qr6A1 TRP 342 HA -0.05 0.22 0.28 -0.75 4.62 4.31 2qr6A1 TRP 342 HB2 -0.05 0.00 0.10 -0.04 3.23 3.24 2qr6A1 TRP 342 HB3 -0.04 0.02 0.16 -0.04 3.23 3.33 2qr6A1 TRP 342 HD1 -0.03 0.00 -0.05 -0.04 7.22 7.10 2qr6A1 TRP 342 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.12 2qr6A1 TRP 342 HE3 -0.03 0.00 -0.01 -0.04 7.59 7.51 2qr6A1 TRP 342 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.42 2qr6A1 TRP 342 HZ3 -0.02 0.03 -0.09 -0.04 7.13 7.01 2qr6A1 TRP 342 HH2 -0.01 0.05 -0.01 -0.04 7.19 7.18 2qr6A1 GLY 343 H -0.10 0.18 -0.38 -0.55 8.43 7.59 2qr6A1 GLY 343 HA2 -0.19 0.15 0.32 -0.51 4.01 3.77 2qr6A1 GLY 343 HA3 -0.12 0.02 0.58 -0.51 4.01 3.97 2qr6A1 VAL 344 H -0.02 0.00 -0.15 -0.55 8.24 7.52 2qr6A1 VAL 344 HA -0.21 0.20 0.85 -0.75 4.13 4.21 2qr6A1 VAL 344 HB 0.08 0.06 0.18 -0.04 2.12 2.41 2qr6A1 VAL 344 HG13 0.05 0.07 -0.11 -0.04 0.97 0.94 2qr6A1 VAL 344 HG23 0.13 -0.02 -0.08 -0.04 0.95 0.94 2qr6A1 GLU 345 H -0.14 0.06 -0.04 -0.55 8.60 7.93 2qr6A1 GLU 345 HA 0.09 0.25 0.77 -0.75 4.29 4.64 2qr6A1 GLU 345 HB2 -0.01 -0.14 -0.01 -0.04 2.09 1.88 2qr6A1 GLU 345 HB3 0.03 0.12 -0.00 -0.04 1.99 2.10 2qr6A1 GLU 345 HG2 0.07 0.13 -0.04 -0.04 2.34 2.47 2qr6A1 GLU 345 HG3 0.06 -0.13 -0.40 -0.04 2.34 1.83 2qr6A1 ASN 346 H 0.06 0.45 0.11 -0.55 8.53 8.61 2qr6A1 ASN 346 HA 0.07 0.02 -0.16 -0.75 4.76 3.94 2qr6A1 ASN 346 HB2 0.01 -0.06 -0.11 -0.04 2.88 2.68 2qr6A1 ASN 346 HB3 -0.03 0.07 0.11 -0.04 2.79 2.90 2qr6A1 ASN 346 HD21 0.02 0.11 -0.01 -0.04 7.03 7.11 2qr6A1 ASN 346 HD22 -0.00 -0.10 0.02 -0.04 7.74 7.62 2qr6A1 PHE 347 H 0.28 0.54 -0.03 -0.55 8.34 8.57 2qr6A1 PHE 347 HA -0.02 -0.03 0.32 -0.75 4.62 4.14 2qr6A1 PHE 347 HB2 -0.14 0.08 0.06 -0.04 3.15 3.11 2qr6A1 PHE 347 HB3 -0.14 0.01 -0.11 -0.04 3.06 2.77 2qr6A1 PHE 347 HD2 -0.17 0.13 -0.16 -0.04 7.28 7.05 2qr6A1 PHE 347 HE2 -0.12 0.10 -0.36 -0.04 7.38 6.96 2qr6A1 PHE 347 HZ -0.12 0.05 -0.21 -0.04 7.32 7.00 2qr6A1 GLU 348 H 0.18 0.68 -0.04 -0.55 8.60 8.87 2qr6A1 GLU 348 HA 0.16 0.05 0.42 -0.75 4.29 4.17 2qr6A1 GLU 348 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 2qr6A1 GLU 348 HB3 0.10 -0.04 0.17 -0.04 1.99 2.17 2qr6A1 GLU 348 HG2 0.08 -0.05 -0.25 -0.04 2.34 2.08 2qr6A1 GLU 348 HG3 0.05 0.01 0.01 -0.04 2.34 2.38 2qr6A1 GLY 349 H 0.06 0.13 -0.32 -0.55 8.43 7.76 2qr6A1 GLY 349 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 2qr6A1 GLY 349 HA3 0.01 0.05 0.24 -0.51 4.01 3.81 2qr6A1 GLY 350 H -0.02 0.53 -0.10 -0.55 8.43 8.30 2qr6A1 GLY 350 HA2 -0.04 0.02 0.47 -0.51 4.01 3.95 2qr6A1 GLY 350 HA3 -0.07 -0.00 0.30 -0.51 4.01 3.73 2qr6A1 LEU 351 H 0.05 0.57 -0.15 -0.55 8.37 8.30 2qr6A1 LEU 351 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 2qr6A1 LEU 351 HB2 0.14 -0.04 0.07 -0.04 1.64 1.77 2qr6A1 LEU 351 HB3 0.06 0.16 0.16 -0.04 1.64 1.97 2qr6A1 LEU 351 HG -0.09 0.01 -0.22 -0.04 1.64 1.31 2qr6A1 LEU 351 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2qr6A1 LEU 351 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 2qr6A1 LYS 352 H -0.01 0.62 -0.09 -0.55 8.42 8.38 2qr6A1 LYS 352 HA -0.06 0.04 0.29 -0.75 4.32 3.84 2qr6A1 LYS 352 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 2qr6A1 LYS 352 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2qr6A1 LYS 352 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 2qr6A1 LYS 352 HG3 0.00 0.10 0.04 -0.04 1.46 1.56 2qr6A1 LYS 352 HD2 0.03 -0.10 -0.08 -0.04 1.69 1.50 2qr6A1 LYS 352 HD3 0.01 0.15 0.03 -0.04 1.68 1.83 2qr6A1 LYS 352 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.92 2qr6A1 LYS 352 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2qr6A1 ARG 353 H -0.03 0.62 -0.15 -0.55 8.46 8.35 2qr6A1 ARG 353 HA -0.02 -0.06 0.46 -0.75 4.34 3.97 2qr6A1 ARG 353 HB2 -0.03 0.10 0.17 -0.04 1.90 2.10 2qr6A1 ARG 353 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 2qr6A1 ARG 353 HG2 -0.01 -0.10 0.06 -0.04 1.67 1.57 2qr6A1 ARG 353 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 2qr6A1 ARG 353 HD2 -0.03 0.01 -0.11 -0.04 3.22 3.05 2qr6A1 ARG 353 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 2qr6A1 ALA 354 H -0.05 0.61 -0.14 -0.55 8.40 8.27 2qr6A1 ALA 354 HA -0.01 0.01 0.42 -0.75 4.34 4.01 2qr6A1 ALA 354 HB3 -0.05 0.01 0.06 -0.04 1.41 1.40 2qr6A1 LEU 355 H -0.22 0.57 -0.10 -0.55 8.37 8.07 2qr6A1 LEU 355 HA -0.32 0.01 0.38 -0.75 4.35 3.66 2qr6A1 LEU 355 HB2 -0.19 0.13 0.09 -0.04 1.64 1.62 2qr6A1 LEU 355 HB3 -0.07 0.13 -0.18 -0.04 1.64 1.48 2qr6A1 LEU 355 HG -0.75 -0.05 -0.09 -0.04 1.64 0.72 2qr6A1 LEU 355 HD13 -0.94 0.02 -0.05 -0.04 0.93 -0.08 2qr6A1 LEU 355 HD23 -0.12 -0.03 -0.38 -0.04 0.89 0.32 2qr6A1 ALA 356 H -0.03 0.55 -0.20 -0.55 8.40 8.18 2qr6A1 ALA 356 HA 0.03 0.03 0.27 -0.75 4.34 3.92 2qr6A1 ALA 356 HB3 0.00 0.03 -0.24 -0.04 1.41 1.17 2qr6A1 LYS 357 H 0.02 0.69 -0.10 -0.55 8.42 8.48 2qr6A1 LYS 357 HA 0.02 -0.02 0.42 -0.75 4.32 4.00 2qr6A1 LYS 357 HB2 0.03 0.11 0.16 -0.04 1.87 2.13 2qr6A1 LYS 357 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 2qr6A1 CYS 358 H 0.13 0.47 -0.36 -0.55 8.50 8.20 2qr6A1 CYS 358 HA 0.13 -0.04 0.72 -0.75 4.58 4.64 2qr6A1 CYS 358 HB2 0.50 0.09 0.10 -0.04 2.97 3.62 2qr6A1 CYS 358 HB3 0.41 -0.03 0.14 -0.04 2.97 3.45 2qr6A1 GLY 359 H 0.09 0.30 -0.31 -0.55 8.43 7.97 2qr6A1 GLY 359 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 2qr6A1 GLY 359 HA3 -0.11 0.04 0.60 -0.51 4.01 4.03 2qr6A1 TYR 360 H 0.22 0.65 0.05 -0.55 8.29 8.66 2qr6A1 TYR 360 HA 0.06 0.15 0.82 -0.75 4.56 4.84 2qr6A1 TYR 360 HB2 0.16 0.02 -0.02 -0.04 3.06 3.18 2qr6A1 TYR 360 HB3 0.14 -0.09 -0.02 -0.04 2.98 2.96 2qr6A1 TYR 360 HD2 0.18 -0.09 -0.28 -0.04 7.15 6.91 2qr6A1 TYR 360 HE2 0.04 0.06 -0.07 -0.04 6.85 6.84 2qr6A1 THR 361 H 0.13 0.09 0.13 -0.55 8.28 8.08 2qr6A1 THR 361 HA 0.05 0.18 0.80 -0.75 4.39 4.66 2qr6A1 THR 361 HB 0.03 0.24 0.19 -0.04 4.32 4.73 2qr6A1 THR 361 HG23 0.02 -0.01 -0.28 -0.04 1.22 0.90 2qr6A1 ASP 362 H 0.15 0.11 0.15 -0.55 8.40 8.26 2qr6A1 ASP 362 HA 0.05 0.42 0.49 -0.75 4.63 4.83 2qr6A1 ASP 362 HB2 0.07 0.01 0.23 -0.04 2.71 2.99 2qr6A1 ASP 362 HB3 0.06 0.15 0.10 -0.04 2.70 2.97 2qr6A1 LEU 363 H 0.06 0.35 0.18 -0.55 8.37 8.42 2qr6A1 LEU 363 HA 0.05 0.07 0.34 -0.75 4.35 4.06 2qr6A1 LEU 363 HB2 0.08 0.02 0.13 -0.04 1.64 1.83 2qr6A1 LEU 363 HB3 0.05 0.10 0.01 -0.04 1.64 1.75 2qr6A1 LEU 363 HG 0.00 0.07 0.11 -0.04 1.64 1.77 2qr6A1 LEU 363 HD13 -0.02 0.07 -0.04 -0.04 0.93 0.90 2qr6A1 LEU 363 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 2qr6A1 LYS 364 H 0.08 0.10 -0.02 -0.55 8.42 8.03 2qr6A1 LYS 364 HA 0.09 0.21 0.46 -0.75 4.32 4.33 2qr6A1 LYS 364 HB2 0.03 0.06 0.11 -0.04 1.87 2.03 2qr6A1 LYS 364 HB3 0.05 -0.09 0.08 -0.04 1.79 1.79 2qr6A1 LYS 364 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2qr6A1 LYS 364 HG3 0.05 -0.02 -0.22 -0.04 1.46 1.23 2qr6A1 LYS 364 HD2 0.10 0.02 0.08 -0.04 1.69 1.86 2qr6A1 LYS 364 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 2qr6A1 LYS 364 HE2 0.15 -0.00 -0.03 -0.04 2.99 3.06 2qr6A1 LYS 364 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.00 2qr6A1 SER 365 H 0.11 0.03 -0.23 -0.55 8.46 7.83 2qr6A1 SER 365 HA 0.12 0.00 0.33 -0.75 4.49 4.18 2qr6A1 SER 365 HB2 0.29 0.00 0.05 -0.04 3.95 4.25 2qr6A1 SER 365 HB3 0.36 0.00 -0.00 -0.04 3.93 4.24 2qr6A1 PHE 366 H 0.16 0.28 -0.40 -0.55 8.34 7.83 2qr6A1 PHE 366 HA -0.99 -0.00 0.37 -0.75 4.62 3.24 2qr6A1 PHE 366 HB2 -0.14 -0.01 0.05 -0.04 3.15 3.01 2qr6A1 PHE 366 HB3 -0.12 0.21 0.01 -0.04 3.06 3.12 2qr6A1 PHE 366 HD2 -0.36 0.02 -0.13 -0.04 7.28 6.77 2qr6A1 PHE 366 HE2 -0.06 0.10 -0.03 -0.04 7.38 7.35 2qr6A1 PHE 366 HZ -0.05 -0.07 -0.11 -0.04 7.32 7.04 2qr6A1 GLN 367 H 0.00 0.33 -0.48 -0.55 8.47 7.78 2qr6A1 GLN 367 HA -0.14 0.19 0.54 -0.75 4.36 4.19 2qr6A1 GLN 367 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 2qr6A1 GLN 367 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2qr6A1 GLN 367 HG2 0.04 0.19 0.02 -0.04 2.40 2.61 2qr6A1 GLN 367 HG3 0.06 0.05 0.11 -0.04 2.39 2.58 2qr6A1 GLN 367 HE21 0.15 -0.11 -0.10 -0.04 6.97 6.87 2qr6A1 GLN 367 HE22 0.09 0.07 -0.20 -0.04 7.69 7.61 2qr6A1 LYS 368 H -0.16 0.31 -0.43 -0.55 8.42 7.58 2qr6A1 LYS 368 HA -0.08 0.21 0.86 -0.75 4.32 4.56 2qr6A1 LYS 368 HB2 0.06 0.04 0.05 -0.04 1.87 1.98 2qr6A1 LYS 368 HB3 0.02 -0.07 0.14 -0.04 1.79 1.83 2qr6A1 LYS 368 HG2 0.01 0.00 -0.15 -0.04 1.46 1.29 2qr6A1 LYS 368 HG3 0.05 -0.08 -0.00 -0.04 1.46 1.38 2qr6A1 VAL 369 H -0.55 0.48 -0.13 -0.55 8.24 7.49 2qr6A1 VAL 369 HA -0.12 -0.05 0.40 -0.75 4.13 3.61 2qr6A1 VAL 369 HB -1.22 -0.03 0.18 -0.04 2.12 1.01 2qr6A1 VAL 369 HG13 -0.86 0.04 -0.03 -0.04 0.97 0.08 2qr6A1 VAL 369 HG23 -0.12 -0.00 0.12 -0.04 0.95 0.91 2qr6A1 SER 370 H -0.03 0.05 0.23 -0.55 8.46 8.16 2qr6A1 SER 370 HA -0.06 0.10 0.55 -0.75 4.49 4.33 2qr6A1 SER 370 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 2qr6A1 SER 370 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 2qr6A1 LEU 371 H -0.05 0.18 0.21 -0.55 8.37 8.16 2qr6A1 LEU 371 HA -0.11 0.24 1.03 -0.75 4.35 4.76 2qr6A1 LEU 371 HB2 -0.06 -0.05 0.02 -0.04 1.64 1.51 2qr6A1 LEU 371 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.51 2qr6A1 LEU 371 HG -0.12 0.19 -0.22 -0.04 1.64 1.45 2qr6A1 LEU 371 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.69 2qr6A1 LEU 371 HD23 -0.12 -0.00 -0.20 -0.04 0.89 0.53 2qr6A1 HIS 372 H -0.00 0.65 0.30 -0.55 8.41 8.81 2qr6A1 HIS 372 HA -0.04 0.19 0.84 -0.75 4.63 4.86 2qr6A1 HIS 372 HB2 -0.02 -0.02 -0.03 -0.04 3.26 3.15 2qr6A1 HIS 372 HB3 -0.02 0.01 -0.12 -0.04 3.20 3.03 2qr6A1 HIS 372 HD2 -0.00 -0.02 -0.12 -0.04 6.97 6.78 2qr6A1 HIS 372 HE1 -0.01 0.01 -0.10 -0.04 7.75 7.61 2qr6A1 VAL 373 H -0.01 0.25 0.10 -0.55 8.24 8.03 2qr6A1 VAL 373 HA -0.02 0.00 0.77 -0.75 4.13 4.12 2qr6A1 VAL 373 HB -0.17 0.00 -0.13 -0.04 2.12 1.78 2qr6A1 VAL 373 HG13 -0.10 -0.01 0.04 -0.04 0.97 0.86 2qr6A1 VAL 373 HG23 -0.27 -0.01 -0.05 -0.04 0.95 0.57 2qr6A1 ASN 374 H 0.03 0.66 0.08 -0.55 8.53 8.75 2qr6A1 ASN 374 HA 0.00 0.17 0.52 -0.75 4.76 4.69 2qr6A1 ASN 374 HB2 0.03 0.07 -0.01 -0.04 2.88 2.93 2qr6A1 ASN 374 HB3 0.02 0.00 0.00 -0.04 2.79 2.78 2qr6A1 ASN 374 HD21 0.07 -0.02 -0.25 -0.04 7.03 6.79 2qr6A1 ASN 374 HD22 0.04 0.08 -0.24 -0.04 7.74 7.58