============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 3 1.040 7.032 -30.156 31.728 -99.200 -91.000 TRP6 3 1.020 5.269 -30.164 30.154 -99.200 -91.000 PHE 10 1.000 7.020 -17.816 22.626 -99.200 -91.000 TYR 19 0.840 -1.495 -19.933 42.028 -99.200 -91.000 PHE 29 1.000 9.691 -22.607 29.778 -99.200 -91.000 TYR 38 0.840 10.672 -7.275 41.490 -99.200 -91.000 PHE 62 1.000 -20.814 -25.317 50.425 -99.200 -91.000 PHE 72 1.000 -17.760 -28.898 40.945 -99.200 -91.000 HIS 86 0.900 -9.044 -34.068 37.755 -99.200 -91.000 TYR 100 0.840 -9.360 -28.866 35.765 -99.200 -91.000 HIS 109 0.900 1.899 -31.076 33.627 -99.200 -91.000 PHE 123 1.000 -12.599 -24.738 26.714 -99.200 -91.000 TYR 132 0.840 -13.635 -19.961 21.915 -99.200 -91.000 HIS 136 0.900 -14.002 -25.536 23.582 -99.200 -91.000 PHE 144 1.000 -23.252 -23.719 31.670 -99.200 -91.000 HIS 155 0.900 -5.925 -12.136 41.762 -99.200 -91.000 TYR 156 0.840 -4.275 -12.801 37.657 -99.200 -91.000 TYR 169 0.840 -17.635 -16.711 32.381 -99.200 -91.000 TYR 178 0.840 -24.013 -23.585 45.626 -99.200 -91.000 PHE 180 1.000 -14.280 -21.744 45.691 -99.200 -91.000 TRP 206 1.040 -6.965 -4.929 37.233 -99.200 -91.000 TRP6 206 1.020 -6.673 -2.643 36.834 -99.200 -91.000 PHE 217 1.000 -18.946 -13.910 45.291 -99.200 -91.000 PHE 220 1.000 -25.187 -16.301 41.192 -99.200 -91.000 TYR 229 0.840 -8.234 -10.558 55.513 -99.200 -91.000 TRP 233 1.040 -15.619 -19.698 52.229 -99.200 -91.000 TRP6 233 1.020 -16.075 -21.959 51.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qe6A1 SER 8 HA 0.03 -0.10 0.23 -0.75 4.49 3.90 2qe6A1 SER 8 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 2qe6A1 SER 8 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2qe6A1 VAL 9 H 0.07 0.06 0.11 -0.55 8.24 7.93 2qe6A1 VAL 9 HA 0.08 0.18 0.66 -0.75 4.13 4.30 2qe6A1 VAL 9 HB 0.10 -0.00 0.07 -0.04 2.12 2.26 2qe6A1 VAL 9 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 2qe6A1 VAL 9 HG23 0.09 -0.00 -0.01 -0.04 0.95 0.99 2qe6A1 TRP 10 H 0.15 0.12 -0.02 -0.55 7.97 7.67 2qe6A1 TRP 10 HA -0.03 -0.00 0.29 -0.75 4.62 4.13 2qe6A1 TRP 10 HB2 -0.07 0.04 -0.27 -0.04 3.23 2.89 2qe6A1 TRP 10 HB3 -0.06 -0.02 -0.06 -0.04 3.23 3.05 2qe6A1 TRP 10 HD1 -0.10 0.05 -0.28 -0.04 7.22 6.84 2qe6A1 TRP 10 HE1 -0.14 -0.07 -0.12 -0.04 10.20 9.82 2qe6A1 TRP 10 HE3 -0.08 0.18 0.05 -0.04 7.59 7.69 2qe6A1 TRP 10 HZ2 -0.17 -0.04 -0.04 -0.04 7.44 7.14 2qe6A1 TRP 10 HZ3 -0.07 0.03 -0.06 -0.04 7.13 6.99 2qe6A1 TRP 10 HH2 -0.08 -0.10 -0.22 -0.04 7.19 6.75 2qe6A1 PRO 11 HA -2.84 0.08 0.28 -0.51 4.44 1.46 2qe6A1 PRO 11 HB2 -1.15 -0.00 -0.19 -0.04 2.28 0.90 2qe6A1 PRO 11 HB3 -1.10 -0.03 -0.00 -0.04 2.02 0.85 2qe6A1 PRO 11 HG2 -0.98 0.14 0.06 -0.04 2.03 1.21 2qe6A1 PRO 11 HG3 -0.52 0.07 0.24 -0.04 2.03 1.77 2qe6A1 PRO 11 HD2 -0.22 0.02 0.31 -0.04 3.68 3.75 2qe6A1 PRO 11 HD3 -0.13 0.21 0.30 -0.04 3.65 3.98 2qe6A1 PRO 12 HA -0.13 0.29 0.24 -0.51 4.44 4.33 2qe6A1 PRO 12 HB2 -0.11 -0.11 0.03 -0.04 2.28 2.04 2qe6A1 PRO 12 HB3 -0.07 0.11 0.07 -0.04 2.02 2.09 2qe6A1 PRO 12 HG2 -0.26 0.00 0.02 -0.04 2.03 1.76 2qe6A1 PRO 12 HG3 -0.38 0.13 0.05 -0.04 2.03 1.78 2qe6A1 PRO 12 HD2 -0.62 0.04 0.06 -0.04 3.68 3.13 2qe6A1 PRO 12 HD3 -2.30 0.09 0.14 -0.04 3.65 1.54 2qe6A1 PRO 13 HA -0.20 0.03 0.33 -0.51 4.44 4.09 2qe6A1 PRO 13 HB2 -0.11 -0.00 0.03 -0.04 2.28 2.16 2qe6A1 PRO 13 HB3 -0.12 0.00 0.11 -0.04 2.02 1.98 2qe6A1 PRO 13 HG2 -0.04 0.10 0.13 -0.04 2.03 2.19 2qe6A1 PRO 13 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2qe6A1 PRO 13 HD2 -0.04 0.01 0.19 -0.04 3.68 3.80 2qe6A1 PRO 13 HD3 -0.03 0.26 0.08 -0.04 3.65 3.92 2qe6A1 GLY 14 H -0.10 0.14 -0.25 -0.55 8.43 7.67 2qe6A1 GLY 14 HA2 -0.21 0.09 0.39 -0.51 4.01 3.76 2qe6A1 GLY 14 HA3 -0.10 0.01 0.24 -0.51 4.01 3.65 2qe6A1 LEU 15 H -0.15 0.52 -0.47 -0.55 8.37 7.73 2qe6A1 LEU 15 HA 0.00 0.15 0.74 -0.75 4.35 4.49 2qe6A1 LEU 15 HB2 0.08 0.16 -0.00 -0.04 1.64 1.83 2qe6A1 LEU 15 HB3 0.12 -0.10 0.08 -0.04 1.64 1.71 2qe6A1 LEU 15 HG -0.02 -0.02 -0.11 -0.04 1.64 1.44 2qe6A1 LEU 15 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 2qe6A1 LEU 15 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93 2qe6A1 ASP 16 H -0.56 0.49 -0.18 -0.55 8.40 7.60 2qe6A1 ASP 16 HA -0.63 -0.02 0.64 -0.75 4.63 3.87 2qe6A1 ASP 16 HB2 -2.18 0.02 0.05 -0.04 2.71 0.57 2qe6A1 ASP 16 HB3 -0.74 0.21 0.25 -0.04 2.70 2.39 2qe6A1 PHE 17 H 0.04 0.23 0.12 -0.55 8.34 8.18 2qe6A1 PHE 17 HA -0.11 0.25 0.81 -0.75 4.62 4.82 2qe6A1 PHE 17 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 2qe6A1 PHE 17 HB3 -0.06 0.02 0.14 -0.04 3.06 3.13 2qe6A1 PHE 17 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.18 2qe6A1 PHE 17 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.26 2qe6A1 PHE 17 HZ -0.03 0.01 0.01 -0.04 7.32 7.26 2qe6A1 SER 18 H -0.16 0.04 -0.27 -0.55 8.46 7.52 2qe6A1 SER 18 HA -0.05 -0.13 0.26 -0.75 4.49 3.82 2qe6A1 SER 18 HB2 -0.01 0.21 0.08 -0.04 3.95 4.19 2qe6A1 SER 18 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.99 2qe6A1 LYS 19 H 0.05 0.04 -0.23 -0.55 8.42 7.73 2qe6A1 LYS 19 HA 0.02 0.23 0.76 -0.75 4.32 4.58 2qe6A1 LYS 19 HB2 0.08 -0.14 -0.03 -0.04 1.87 1.74 2qe6A1 LYS 19 HB3 0.02 0.14 -0.01 -0.04 1.79 1.90 2qe6A1 PRO 20 HA 0.07 -0.09 0.52 -0.51 4.44 4.42 2qe6A1 PRO 20 HB2 0.03 0.04 -0.08 -0.04 2.28 2.23 2qe6A1 PRO 20 HB3 0.03 0.04 -0.14 -0.04 2.02 1.92 2qe6A1 PRO 20 HG2 0.01 0.21 0.05 -0.04 2.03 2.26 2qe6A1 PRO 20 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2qe6A1 PRO 20 HD2 0.01 0.18 0.23 -0.04 3.68 4.05 2qe6A1 PRO 20 HD3 0.01 0.09 0.08 -0.04 3.65 3.79 2qe6A1 THR 21 H 0.05 0.03 0.22 -0.55 8.28 8.03 2qe6A1 THR 21 HA -0.00 0.36 0.84 -0.75 4.39 4.84 2qe6A1 THR 21 HB -0.01 -0.00 0.18 -0.04 4.32 4.45 2qe6A1 THR 21 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 2qe6A1 ILE 22 H -0.08 0.24 0.18 -0.55 8.25 8.05 2qe6A1 ILE 22 HA -0.04 0.14 0.39 -0.75 4.18 3.91 2qe6A1 ILE 22 HB -0.26 -0.10 0.20 -0.04 1.89 1.68 2qe6A1 ILE 22 HG12 -0.31 0.07 0.07 -0.04 1.49 1.28 2qe6A1 ILE 22 HG13 -0.17 -0.02 0.15 -0.04 1.21 1.12 2qe6A1 ILE 22 HG23 -0.44 0.03 -0.06 -0.04 0.93 0.43 2qe6A1 ILE 22 HD13 -0.62 0.03 0.07 -0.04 0.88 0.32 2qe6A1 ALA 23 H -0.05 0.06 0.01 -0.55 8.40 7.87 2qe6A1 ALA 23 HA 0.01 0.16 0.40 -0.75 4.34 4.15 2qe6A1 ALA 23 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2qe6A1 ARG 24 H 0.02 0.02 -0.25 -0.55 8.46 7.70 2qe6A1 ARG 24 HA 0.03 0.25 0.54 -0.75 4.34 4.39 2qe6A1 ARG 24 HB2 0.03 -0.09 0.17 -0.04 1.90 1.97 2qe6A1 ARG 24 HB3 -0.02 -0.10 0.15 -0.04 1.80 1.80 2qe6A1 ARG 24 HG2 -0.07 0.26 -0.00 -0.04 1.67 1.82 2qe6A1 ARG 24 HG3 0.01 -0.11 0.02 -0.04 1.67 1.54 2qe6A1 ARG 24 HD2 0.08 -0.07 0.05 -0.04 3.22 3.24 2qe6A1 ARG 24 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2qe6A1 VAL 25 H 0.05 0.58 0.00 -0.55 8.24 8.32 2qe6A1 VAL 25 HA 0.05 0.04 0.58 -0.75 4.13 4.04 2qe6A1 VAL 25 HB 0.08 0.10 0.14 -0.04 2.12 2.40 2qe6A1 VAL 25 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 2qe6A1 VAL 25 HG23 0.05 0.03 0.08 -0.04 0.95 1.07 2qe6A1 TYR 26 H 0.19 0.52 -0.09 -0.55 8.29 8.36 2qe6A1 TYR 26 HA 0.04 0.02 0.41 -0.75 4.56 4.28 2qe6A1 TYR 26 HB2 0.06 0.04 0.13 -0.04 3.06 3.25 2qe6A1 TYR 26 HB3 0.02 0.07 0.18 -0.04 2.98 3.21 2qe6A1 TYR 26 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.09 2qe6A1 TYR 26 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2qe6A1 ASP 27 H 0.13 0.46 -0.15 -0.55 8.40 8.30 2qe6A1 ASP 27 HA -0.01 0.05 0.34 -0.75 4.63 4.25 2qe6A1 ASP 27 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 2qe6A1 ASP 27 HB3 0.03 0.17 0.10 -0.04 2.70 2.96 2qe6A1 ALA 28 H 0.01 0.54 -0.22 -0.55 8.40 8.19 2qe6A1 ALA 28 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2qe6A1 ALA 28 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2qe6A1 LEU 29 H -0.03 0.63 -0.09 -0.55 8.37 8.33 2qe6A1 LEU 29 HA -0.04 -0.03 0.43 -0.75 4.35 3.95 2qe6A1 LEU 29 HB2 -0.16 0.15 0.17 -0.04 1.64 1.76 2qe6A1 LEU 29 HB3 -0.10 -0.08 -0.01 -0.04 1.64 1.41 2qe6A1 LEU 29 HG 0.02 0.13 0.03 -0.04 1.64 1.78 2qe6A1 LEU 29 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 2qe6A1 LEU 29 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 2qe6A1 LEU 30 H -0.18 0.46 -0.24 -0.55 8.37 7.86 2qe6A1 LEU 30 HA -0.11 0.06 0.64 -0.75 4.35 4.18 2qe6A1 LEU 30 HB2 -0.14 0.05 0.07 -0.04 1.64 1.58 2qe6A1 LEU 30 HB3 -0.11 -0.08 0.10 -0.04 1.64 1.52 2qe6A1 LEU 30 HG -0.57 0.10 -0.02 -0.04 1.64 1.11 2qe6A1 LEU 30 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.50 2qe6A1 LEU 30 HD23 -0.18 0.00 -0.18 -0.04 0.89 0.49 2qe6A1 GLY 31 H -0.05 0.47 -0.42 -0.55 8.43 7.89 2qe6A1 GLY 31 HA2 -0.02 0.02 0.30 -0.51 4.01 3.81 2qe6A1 GLY 31 HA3 -0.02 0.02 0.57 -0.51 4.01 4.06 2qe6A1 GLY 32 H -0.02 0.60 -0.05 -0.55 8.43 8.41 2qe6A1 GLY 32 HA2 0.01 0.11 0.59 -0.51 4.01 4.21 2qe6A1 GLY 32 HA3 0.02 -0.03 0.24 -0.51 4.01 3.73 2qe6A1 LYS 33 H 0.07 0.14 0.07 -0.55 8.42 8.15 2qe6A1 LYS 33 HA 0.03 0.22 0.76 -0.75 4.32 4.58 2qe6A1 LYS 33 HB2 0.12 -0.01 0.00 -0.04 1.87 1.95 2qe6A1 LYS 33 HB3 0.10 0.02 0.11 -0.04 1.79 1.98 2qe6A1 ASP 34 H 0.11 0.09 -0.17 -0.55 8.40 7.88 2qe6A1 ASP 34 HA 0.07 0.15 0.66 -0.75 4.63 4.75 2qe6A1 ASP 34 HB2 0.15 0.01 0.15 -0.04 2.71 2.97 2qe6A1 ASP 34 HB3 0.15 -0.03 0.09 -0.04 2.70 2.86 2qe6A1 ASN 35 H -0.29 0.62 -0.02 -0.55 8.53 8.29 2qe6A1 ASN 35 HA -0.23 -0.04 0.55 -0.75 4.76 4.29 2qe6A1 ASN 35 HB2 -0.04 -0.10 -0.05 -0.04 2.88 2.65 2qe6A1 ASN 35 HB3 -0.04 0.22 -0.16 -0.04 2.79 2.77 2qe6A1 ASN 35 HD21 -0.00 0.69 -0.33 -0.04 7.03 7.34 2qe6A1 ASN 35 HD22 -0.01 -0.09 -0.67 -0.04 7.74 6.94 2qe6A1 PHE 36 H 0.00 0.03 0.11 -0.55 8.34 7.93 2qe6A1 PHE 36 HA -0.05 0.38 0.88 -0.75 4.62 5.08 2qe6A1 PHE 36 HB2 -0.04 -0.09 0.04 -0.04 3.15 3.02 2qe6A1 PHE 36 HB3 -0.05 -0.08 0.17 -0.04 3.06 3.05 2qe6A1 PHE 36 HD2 -0.08 -0.01 -0.03 -0.04 7.28 7.12 2qe6A1 PHE 36 HE2 -0.17 0.12 -0.32 -0.04 7.38 6.97 2qe6A1 PHE 36 HZ -0.28 0.22 -0.49 -0.04 7.32 6.73 2qe6A1 GLU 37 H 0.16 0.24 0.14 -0.55 8.60 8.60 2qe6A1 GLU 37 HA 0.05 0.12 0.19 -0.75 4.29 3.91 2qe6A1 GLU 37 HB2 0.05 0.07 0.14 -0.04 2.09 2.31 2qe6A1 GLU 37 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 2qe6A1 GLU 37 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2qe6A1 GLU 37 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2qe6A1 ALA 38 H 0.08 0.06 -0.23 -0.55 8.40 7.76 2qe6A1 ALA 38 HA 0.02 0.12 0.23 -0.75 4.34 3.97 2qe6A1 ALA 38 HB3 0.03 0.04 -0.21 -0.04 1.41 1.23 2qe6A1 ASP 39 H 0.09 0.08 -0.41 -0.55 8.40 7.62 2qe6A1 ASP 39 HA 0.05 0.09 0.51 -0.75 4.63 4.51 2qe6A1 ASP 39 HB2 0.03 0.13 0.04 -0.04 2.71 2.87 2qe6A1 ASP 39 HB3 0.03 0.06 -0.27 -0.04 2.70 2.48 2qe6A1 ARG 40 H 0.04 0.48 -0.04 -0.55 8.46 8.38 2qe6A1 ARG 40 HA 0.03 0.05 0.54 -0.75 4.34 4.20 2qe6A1 ARG 40 HB2 0.03 0.03 0.07 -0.04 1.90 1.98 2qe6A1 ARG 40 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2qe6A1 ARG 40 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 2qe6A1 ARG 40 HG3 0.01 -0.00 -0.11 -0.04 1.67 1.53 2qe6A1 ARG 40 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 2qe6A1 ARG 40 HD3 0.00 0.07 -0.12 -0.04 3.22 3.13 2qe6A1 ALA 41 H 0.03 0.81 -0.04 -0.55 8.40 8.65 2qe6A1 ALA 41 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2qe6A1 ALA 41 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2qe6A1 LEU 42 H 0.04 0.37 -0.31 -0.55 8.37 7.92 2qe6A1 LEU 42 HA 0.06 0.06 0.44 -0.75 4.35 4.16 2qe6A1 LEU 42 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2qe6A1 LEU 42 HB3 0.04 0.03 0.14 -0.04 1.64 1.82 2qe6A1 LEU 42 HG 0.09 -0.02 -0.19 -0.04 1.64 1.47 2qe6A1 LEU 42 HD13 0.05 -0.00 0.01 -0.04 0.93 0.96 2qe6A1 LEU 42 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2qe6A1 ALA 43 H 0.05 0.50 -0.04 -0.55 8.40 8.37 2qe6A1 ALA 43 HA 0.06 0.02 0.50 -0.75 4.34 4.16 2qe6A1 ALA 43 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2qe6A1 ASP 44 H 0.05 0.65 -0.15 -0.55 8.40 8.41 2qe6A1 ASP 44 HA 0.03 -0.00 0.39 -0.75 4.63 4.29 2qe6A1 ASP 44 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 2qe6A1 ASP 44 HB3 0.05 -0.05 -0.06 -0.04 2.70 2.59 2qe6A1 TYR 45 H 0.18 0.55 -0.10 -0.55 8.29 8.36 2qe6A1 TYR 45 HA 0.00 -0.01 0.48 -0.75 4.56 4.28 2qe6A1 TYR 45 HB2 0.00 -0.03 0.13 -0.04 3.06 3.13 2qe6A1 TYR 45 HB3 0.01 0.09 0.21 -0.04 2.98 3.25 2qe6A1 TYR 45 HD2 0.00 0.01 -0.05 -0.04 7.15 7.08 2qe6A1 TYR 45 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 2qe6A1 ALA 46 H 0.15 0.58 -0.18 -0.55 8.40 8.40 2qe6A1 ALA 46 HA -0.08 0.00 0.37 -0.75 4.34 3.88 2qe6A1 ALA 46 HB3 0.07 -0.01 0.09 -0.04 1.41 1.52 2qe6A1 CYS 47 H 0.00 0.55 -0.10 -0.55 8.50 8.40 2qe6A1 CYS 47 HA -0.03 0.02 0.50 -0.75 4.58 4.31 2qe6A1 CYS 47 HB2 -0.01 0.12 0.14 -0.04 2.97 3.18 2qe6A1 CYS 47 HB3 -0.02 -0.12 0.02 -0.04 2.97 2.81 2qe6A1 LYS 48 H -0.07 0.40 -0.37 -0.55 8.42 7.82 2qe6A1 LYS 48 HA -0.05 -0.04 0.27 -0.75 4.32 3.74 2qe6A1 LYS 48 HB2 -0.13 0.21 0.18 -0.04 1.87 2.09 2qe6A1 LYS 48 HB3 -0.08 -0.11 0.11 -0.04 1.79 1.67 2qe6A1 ILE 50 HA -0.04 -0.13 0.31 -0.75 4.18 3.56 2qe6A1 ILE 50 HB -0.03 0.02 0.12 -0.04 1.89 1.95 2qe6A1 ILE 50 HG12 -0.07 0.15 0.11 -0.04 1.49 1.64 2qe6A1 ILE 50 HG13 -0.03 -0.09 0.04 -0.04 1.21 1.09 2qe6A1 ILE 50 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2qe6A1 ILE 50 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 2qe6A1 PRO 51 HA -0.03 0.08 0.49 -0.51 4.44 4.47 2qe6A1 PRO 51 HB2 -0.03 -0.08 0.09 -0.04 2.28 2.22 2qe6A1 PRO 51 HB3 -0.03 0.00 0.13 -0.04 2.02 2.09 2qe6A1 PRO 51 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.05 2qe6A1 PRO 51 HG3 -0.03 0.14 0.11 -0.04 2.03 2.21 2qe6A1 PRO 51 HD2 -0.03 -0.04 0.19 -0.04 3.68 3.76 2qe6A1 PRO 51 HD3 -0.04 0.22 0.27 -0.04 3.65 4.07 2qe6A1 GLY 52 H -0.02 0.18 0.23 -0.55 8.43 8.27 2qe6A1 GLY 52 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2qe6A1 GLY 52 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 2qe6A1 LEU 53 H -0.02 0.52 -0.17 -0.55 8.37 8.16 2qe6A1 LEU 53 HA -0.00 0.05 0.26 -0.75 4.35 3.91 2qe6A1 LEU 53 HB2 -0.01 0.25 0.04 -0.04 1.64 1.87 2qe6A1 LEU 53 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 2qe6A1 LEU 53 HG 0.02 -0.05 -0.20 -0.04 1.64 1.37 2qe6A1 LEU 53 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2qe6A1 LEU 53 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2qe6A1 LYS 54 H -0.01 0.13 -0.03 -0.55 8.42 7.95 2qe6A1 LYS 54 HA -0.03 0.11 0.38 -0.75 4.32 4.02 2qe6A1 LYS 54 HB2 -0.02 -0.11 0.09 -0.04 1.87 1.79 2qe6A1 LYS 54 HB3 -0.03 0.10 0.03 -0.04 1.79 1.85 2qe6A1 LYS 54 HG2 -0.03 0.05 0.13 -0.04 1.46 1.57 2qe6A1 LYS 54 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.43 2qe6A1 LYS 54 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.57 2qe6A1 LYS 54 HD3 -0.03 0.19 0.07 -0.04 1.68 1.87 2qe6A1 LYS 54 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2qe6A1 LYS 54 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2qe6A1 GLU 55 H -0.01 0.02 -0.30 -0.55 8.60 7.76 2qe6A1 GLU 55 HA -0.01 0.06 0.46 -0.75 4.29 4.05 2qe6A1 GLU 55 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 2qe6A1 GLU 55 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 2qe6A1 SER 56 H -0.00 0.60 -0.09 -0.55 8.46 8.42 2qe6A1 SER 56 HA 0.02 0.04 0.48 -0.75 4.49 4.29 2qe6A1 SER 56 HB2 0.02 -0.13 0.10 -0.04 3.95 3.90 2qe6A1 SER 56 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 2qe6A1 ALA 57 H 0.01 0.44 -0.17 -0.55 8.40 8.13 2qe6A1 ALA 57 HA 0.14 0.03 0.50 -0.75 4.34 4.26 2qe6A1 ALA 57 HB3 -0.20 0.04 0.04 -0.04 1.41 1.25 2qe6A1 ILE 58 H -0.02 0.55 -0.04 -0.55 8.25 8.18 2qe6A1 ILE 58 HA -0.02 0.02 0.51 -0.75 4.18 3.93 2qe6A1 ILE 58 HB -0.00 0.08 0.19 -0.04 1.89 2.12 2qe6A1 ILE 58 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.45 2qe6A1 ILE 58 HG13 -0.05 0.12 0.07 -0.04 1.21 1.31 2qe6A1 ILE 58 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 2qe6A1 ILE 58 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 2qe6A1 GLU 59 H 0.03 0.65 -0.11 -0.55 8.60 8.63 2qe6A1 GLU 59 HA 0.05 0.01 0.34 -0.75 4.29 3.94 2qe6A1 GLU 59 HB2 0.05 0.12 0.10 -0.04 2.09 2.33 2qe6A1 GLU 59 HB3 0.07 -0.07 -0.06 -0.04 1.99 1.90 2qe6A1 GLU 59 HG2 0.02 0.15 -0.00 -0.04 2.34 2.47 2qe6A1 GLU 59 HG3 0.03 -0.09 -0.04 -0.04 2.34 2.20 2qe6A1 ASN 60 H 0.08 0.42 -0.36 -0.55 8.53 8.13 2qe6A1 ASN 60 HA 0.08 0.02 0.50 -0.75 4.76 4.62 2qe6A1 ASN 60 HB2 0.12 0.06 0.12 -0.04 2.88 3.14 2qe6A1 ASN 60 HB3 0.20 0.11 0.16 -0.04 2.79 3.22 2qe6A1 ASN 60 HD21 0.00 0.01 -0.18 -0.04 7.03 6.82 2qe6A1 ASN 60 HD22 0.25 0.03 -0.10 -0.04 7.74 7.87 2qe6A1 ARG 61 H 0.09 0.55 -0.06 -0.55 8.46 8.49 2qe6A1 ARG 61 HA 0.08 0.03 0.51 -0.75 4.34 4.21 2qe6A1 ARG 61 HB2 0.03 0.10 0.17 -0.04 1.90 2.16 2qe6A1 ARG 61 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 2qe6A1 ARG 61 HG2 0.07 0.20 0.07 -0.04 1.67 1.97 2qe6A1 ARG 61 HG3 0.01 -0.07 0.01 -0.04 1.67 1.59 2qe6A1 ARG 61 HD2 0.17 -0.01 -0.09 -0.04 3.22 3.26 2qe6A1 ARG 61 HD3 0.31 0.00 -0.04 -0.04 3.22 3.44 2qe6A1 LYS 62 H 0.06 0.63 -0.09 -0.55 8.42 8.46 2qe6A1 LYS 62 HA 0.06 -0.01 0.49 -0.75 4.32 4.11 2qe6A1 LYS 62 HB2 0.07 0.09 0.11 -0.04 1.87 2.09 2qe6A1 LYS 62 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.79 2qe6A1 LYS 62 HG2 0.04 -0.05 0.00 -0.04 1.46 1.42 2qe6A1 LYS 62 HG3 0.04 0.08 0.00 -0.04 1.46 1.54 2qe6A1 LYS 62 HD2 0.04 -0.03 -0.14 -0.04 1.69 1.52 2qe6A1 LYS 62 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 2qe6A1 LYS 62 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 2qe6A1 LYS 62 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2qe6A1 VAL 63 H 0.10 0.56 -0.17 -0.55 8.24 8.18 2qe6A1 VAL 63 HA 0.18 0.09 0.56 -0.75 4.13 4.21 2qe6A1 VAL 63 HB 0.15 0.08 0.09 -0.04 2.12 2.40 2qe6A1 VAL 63 HG13 0.09 0.01 -0.02 -0.04 0.97 1.01 2qe6A1 VAL 63 HG23 0.11 0.01 0.03 -0.04 0.95 1.06 2qe6A1 LEU 64 H 0.10 0.52 -0.22 -0.55 8.37 8.22 2qe6A1 LEU 64 HA 0.20 0.03 0.45 -0.75 4.35 4.26 2qe6A1 LEU 64 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 2qe6A1 LEU 64 HB3 0.06 0.19 0.19 -0.04 1.64 2.04 2qe6A1 LEU 64 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 2qe6A1 LEU 64 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2qe6A1 LEU 64 HD23 0.05 -0.03 -0.29 -0.04 0.89 0.58 2qe6A1 VAL 65 H 0.09 0.49 -0.20 -0.55 8.24 8.07 2qe6A1 VAL 65 HA 0.06 -0.03 0.32 -0.75 4.13 3.74 2qe6A1 VAL 65 HB 0.07 0.14 0.16 -0.04 2.12 2.45 2qe6A1 VAL 65 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 2qe6A1 VAL 65 HG23 0.03 0.02 -0.01 -0.04 0.95 0.96 2qe6A1 ARG 66 H 0.13 0.56 -0.06 -0.55 8.46 8.54 2qe6A1 ARG 66 HA 0.15 -0.03 0.46 -0.75 4.34 4.17 2qe6A1 ARG 66 HB2 0.29 0.09 0.10 -0.04 1.90 2.34 2qe6A1 ARG 66 HB3 0.31 0.07 0.03 -0.04 1.80 2.17 2qe6A1 ARG 66 HG2 0.12 -0.12 0.04 -0.04 1.67 1.67 2qe6A1 ARG 66 HG3 0.14 0.20 0.08 -0.04 1.67 2.05 2qe6A1 ARG 66 HD2 0.12 0.16 0.06 -0.04 3.22 3.52 2qe6A1 ARG 66 HD3 0.10 -0.24 0.01 -0.04 3.22 3.06 2qe6A1 GLY 67 H 0.08 0.66 -0.28 -0.55 8.43 8.34 2qe6A1 GLY 67 HA2 -0.24 0.03 0.44 -0.51 4.01 3.73 2qe6A1 GLY 67 HA3 -0.87 0.11 0.27 -0.51 4.01 3.01 2qe6A1 VAL 68 H 0.16 0.70 -0.05 -0.55 8.24 8.50 2qe6A1 VAL 68 HA 0.14 0.03 0.41 -0.75 4.13 3.96 2qe6A1 VAL 68 HB 0.03 0.07 0.08 -0.04 2.12 2.25 2qe6A1 VAL 68 HG13 -0.28 0.00 -0.15 -0.04 0.97 0.50 2qe6A1 VAL 68 HG23 0.15 0.02 0.00 -0.04 0.95 1.08 2qe6A1 ARG 69 H 0.09 0.63 -0.24 -0.55 8.46 8.39 2qe6A1 ARG 69 HA 0.03 0.00 0.35 -0.75 4.34 3.97 2qe6A1 ARG 69 HB2 0.06 0.00 0.06 -0.04 1.90 1.98 2qe6A1 ARG 69 HB3 0.11 0.00 0.09 -0.04 1.80 1.97 2qe6A1 ARG 69 HG2 0.07 -0.04 -0.17 -0.04 1.67 1.49 2qe6A1 ARG 69 HG3 0.04 0.00 -0.00 -0.04 1.67 1.66 2qe6A1 ARG 69 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 2qe6A1 ARG 69 HD3 0.04 0.00 -0.05 -0.04 3.22 3.18 2qe6A1 PHE 70 H 0.26 0.55 -0.26 -0.55 8.34 8.34 2qe6A1 PHE 70 HA 0.03 -0.05 0.49 -0.75 4.62 4.34 2qe6A1 PHE 70 HB2 0.16 0.02 0.11 -0.04 3.15 3.41 2qe6A1 PHE 70 HB3 0.15 0.15 0.21 -0.04 3.06 3.53 2qe6A1 PHE 70 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 2qe6A1 PHE 70 HE2 -0.12 -0.01 -0.08 -0.04 7.38 7.13 2qe6A1 PHE 70 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 2qe6A1 LEU 71 H 0.08 0.57 -0.18 -0.55 8.37 8.29 2qe6A1 LEU 71 HA -0.58 -0.01 0.24 -0.75 4.35 3.25 2qe6A1 LEU 71 HB2 0.26 0.07 0.13 -0.04 1.64 2.06 2qe6A1 LEU 71 HB3 0.09 -0.02 -0.09 -0.04 1.64 1.58 2qe6A1 LEU 71 HG 0.07 0.10 0.01 -0.04 1.64 1.77 2qe6A1 LEU 71 HD13 0.24 -0.03 -0.14 -0.04 0.93 0.96 2qe6A1 LEU 71 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.31 2qe6A1 ALA 72 H 0.08 0.57 -0.13 -0.55 8.40 8.37 2qe6A1 ALA 72 HA 0.19 0.30 0.39 -0.75 4.34 4.47 2qe6A1 ALA 72 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 2qe6A1 GLY 73 H -0.04 0.28 -0.34 -0.55 8.43 7.78 2qe6A1 GLY 73 HA2 -0.01 0.21 0.70 -0.51 4.01 4.40 2qe6A1 GLY 73 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.83 2qe6A1 GLU 74 H -0.08 0.16 0.17 -0.55 8.60 8.31 2qe6A1 GLU 74 HA -0.06 0.01 0.37 -0.75 4.29 3.85 2qe6A1 GLU 74 HB2 0.00 -0.06 0.18 -0.04 2.09 2.18 2qe6A1 GLU 74 HB3 -0.26 0.11 0.20 -0.04 1.99 1.99 2qe6A1 GLU 74 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 2qe6A1 GLU 74 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 2qe6A1 ALA 75 H -0.58 0.62 0.03 -0.55 8.40 7.93 2qe6A1 ALA 75 HA -0.18 0.02 0.57 -0.75 4.34 3.99 2qe6A1 ALA 75 HB3 -0.72 -0.00 0.06 -0.04 1.41 0.71 2qe6A1 GLY 76 H -0.13 0.15 -0.76 -0.55 8.43 7.14 2qe6A1 GLY 76 HA2 -0.03 0.13 0.15 -0.51 4.01 3.74 2qe6A1 GLY 76 HA3 -0.03 -0.05 0.26 -0.51 4.01 3.68 2qe6A1 ILE 77 H -0.08 0.57 -0.10 -0.55 8.25 8.09 2qe6A1 ILE 77 HA -0.08 0.09 0.39 -0.75 4.18 3.83 2qe6A1 ILE 77 HB -0.22 -0.02 -0.18 -0.04 1.89 1.42 2qe6A1 ILE 77 HG12 -0.09 0.08 -0.22 -0.04 1.49 1.22 2qe6A1 ILE 77 HG13 -0.07 -0.11 -0.16 -0.04 1.21 0.83 2qe6A1 ILE 77 HG23 -0.60 -0.05 -0.23 -0.04 0.93 0.01 2qe6A1 ILE 77 HD13 0.12 0.03 -0.17 -0.04 0.88 0.82 2qe6A1 SER 78 H -0.09 0.21 0.18 -0.55 8.46 8.21 2qe6A1 SER 78 HA 0.11 0.18 0.85 -0.75 4.49 4.88 2qe6A1 SER 78 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 2qe6A1 SER 78 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 2qe6A1 GLN 79 H -0.33 0.15 -0.04 -0.55 8.47 7.71 2qe6A1 GLN 79 HA -0.01 0.28 1.01 -0.75 4.36 4.88 2qe6A1 GLN 79 HB2 -0.18 -0.05 0.23 -0.04 2.15 2.11 2qe6A1 GLN 79 HB3 -0.16 0.03 0.02 -0.04 2.02 1.87 2qe6A1 GLN 79 HG2 -0.08 0.08 -0.19 -0.04 2.40 2.17 2qe6A1 GLN 79 HG3 -0.10 -0.04 -0.03 -0.04 2.39 2.18 2qe6A1 GLN 79 HE21 -0.12 0.45 0.04 -0.04 6.97 7.29 2qe6A1 GLN 79 HE22 -0.11 0.38 -0.19 -0.04 7.69 7.73 2qe6A1 PHE 80 H 0.16 0.74 0.42 -0.55 8.34 9.12 2qe6A1 PHE 80 HA 0.01 0.27 1.06 -0.75 4.62 5.21 2qe6A1 PHE 80 HB2 -0.08 -0.09 0.07 -0.04 3.15 3.02 2qe6A1 PHE 80 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.92 2qe6A1 PHE 80 HD2 0.02 0.09 -0.20 -0.04 7.28 7.15 2qe6A1 PHE 80 HE2 0.01 0.05 -0.19 -0.04 7.38 7.20 2qe6A1 PHE 80 HZ -0.03 0.04 -0.24 -0.04 7.32 7.05 2qe6A1 LEU 81 H 0.10 0.72 0.36 -0.55 8.37 9.00 2qe6A1 LEU 81 HA 0.02 0.20 0.93 -0.75 4.35 4.75 2qe6A1 LEU 81 HB2 0.13 0.08 -0.01 -0.04 1.64 1.80 2qe6A1 LEU 81 HB3 0.10 -0.02 0.22 -0.04 1.64 1.90 2qe6A1 LEU 81 HG -0.02 -0.10 -0.20 -0.04 1.64 1.28 2qe6A1 LEU 81 HD13 0.08 0.04 -0.08 -0.04 0.93 0.92 2qe6A1 LEU 81 HD23 0.25 0.00 -0.09 -0.04 0.89 1.01 2qe6A1 ASP 82 H -0.05 0.72 0.23 -0.55 8.40 8.75 2qe6A1 ASP 82 HA -0.01 0.17 0.76 -0.75 4.63 4.80 2qe6A1 ASP 82 HB2 -0.06 0.00 -0.07 -0.04 2.71 2.54 2qe6A1 ASP 82 HB3 -0.00 -0.08 0.18 -0.04 2.70 2.76 2qe6A1 LEU 83 H -0.10 0.33 0.21 -0.55 8.37 8.26 2qe6A1 LEU 83 HA -0.12 -0.01 0.60 -0.75 4.35 4.06 2qe6A1 LEU 83 HB2 -0.20 0.14 0.18 -0.04 1.64 1.71 2qe6A1 LEU 83 HB3 -0.19 -0.10 -0.03 -0.04 1.64 1.28 2qe6A1 LEU 83 HG -0.22 0.07 -0.12 -0.04 1.64 1.33 2qe6A1 LEU 83 HD13 -0.91 0.02 -0.01 -0.04 0.93 -0.01 2qe6A1 LEU 83 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.52 2qe6A1 GLY 84 H -0.09 0.26 0.32 -0.55 8.43 8.37 2qe6A1 GLY 84 HA2 -0.08 -0.23 0.50 -0.51 4.01 3.69 2qe6A1 GLY 84 HA3 -0.08 0.16 0.69 -0.51 4.01 4.27 2qe6A1 SER 85 H -0.05 0.41 0.22 -0.55 8.46 8.50 2qe6A1 SER 85 HA 0.01 0.11 0.05 -0.75 4.49 3.91 2qe6A1 SER 85 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 2qe6A1 SER 85 HB3 0.17 0.03 0.12 -0.04 3.93 4.22 2qe6A1 GLY 86 H -0.06 -0.15 -0.28 -0.55 8.43 7.39 2qe6A1 GLY 86 HA2 -0.04 -0.17 0.31 -0.51 4.01 3.61 2qe6A1 GLY 86 HA3 -0.02 0.21 0.52 -0.51 4.01 4.20 2qe6A1 LEU 87 H 0.05 0.07 0.13 -0.55 8.37 8.07 2qe6A1 LEU 87 HA -0.03 0.09 0.56 -0.75 4.35 4.22 2qe6A1 LEU 87 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2qe6A1 LEU 87 HB3 0.08 0.06 0.09 -0.04 1.64 1.83 2qe6A1 LEU 87 HG 0.04 -0.16 -0.04 -0.04 1.64 1.44 2qe6A1 LEU 87 HD13 0.06 0.01 -0.09 -0.04 0.93 0.86 2qe6A1 LEU 87 HD23 0.15 0.01 0.02 -0.04 0.89 1.03 2qe6A1 PRO 88 HA -0.12 0.08 0.16 -0.51 4.44 4.05 2qe6A1 PRO 88 HB2 -0.21 0.12 -0.02 -0.04 2.28 2.13 2qe6A1 PRO 88 HB3 -0.24 0.02 0.04 -0.04 2.02 1.79 2qe6A1 PRO 88 HG2 -0.49 0.01 0.04 -0.04 2.03 1.55 2qe6A1 PRO 88 HG3 -0.92 0.04 0.00 -0.04 2.03 1.11 2qe6A1 PRO 88 HD2 -0.07 0.01 0.17 -0.04 3.68 3.76 2qe6A1 PRO 88 HD3 -0.19 0.12 0.18 -0.04 3.65 3.72 2qe6A1 THR 89 H -0.06 0.08 0.07 -0.55 8.28 7.83 2qe6A1 THR 89 HA -0.03 0.21 0.76 -0.75 4.39 4.58 2qe6A1 THR 89 HB -0.01 -0.06 0.14 -0.04 4.32 4.34 2qe6A1 THR 89 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 2qe6A1 VAL 90 H -0.02 0.18 0.08 -0.55 8.24 7.93 2qe6A1 VAL 90 HA -0.03 0.14 0.52 -0.75 4.13 4.01 2qe6A1 VAL 90 HB -0.02 0.02 0.10 -0.04 2.12 2.18 2qe6A1 VAL 90 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2qe6A1 VAL 90 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2qe6A1 GLN 91 H -0.02 0.06 -0.35 -0.55 8.47 7.62 2qe6A1 GLN 91 HA -0.05 0.16 0.60 -0.75 4.36 4.32 2qe6A1 GLN 91 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.11 2qe6A1 GLN 91 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.96 2qe6A1 GLN 91 HG2 -0.02 0.06 0.00 -0.04 2.40 2.39 2qe6A1 GLN 91 HG3 -0.01 -0.01 -0.26 -0.04 2.39 2.06 2qe6A1 GLN 91 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 2qe6A1 GLN 91 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2qe6A1 ASN 92 H -0.08 0.17 -0.04 -0.55 8.53 8.03 2qe6A1 ASN 92 HA 0.02 0.23 0.62 -0.75 4.76 4.88 2qe6A1 ASN 92 HB2 -0.04 -0.03 -0.03 -0.04 2.88 2.75 2qe6A1 ASN 92 HB3 0.12 -0.01 0.03 -0.04 2.79 2.90 2qe6A1 ASN 92 HD21 -0.07 0.09 0.01 -0.04 7.03 7.02 2qe6A1 ASN 92 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 2qe6A1 THR 93 H 0.18 0.22 0.09 -0.55 8.28 8.23 2qe6A1 THR 93 HA -0.03 0.10 0.25 -0.75 4.39 3.97 2qe6A1 THR 93 HB 0.12 -0.04 0.06 -0.04 4.32 4.42 2qe6A1 THR 93 HG23 -0.22 0.03 -0.18 -0.04 1.22 0.82 2qe6A1 HIS 94 H 0.36 0.09 -0.18 -0.55 8.41 8.13 2qe6A1 HIS 94 HA -0.14 0.14 0.24 -0.75 4.63 4.12 2qe6A1 HIS 94 HB2 -0.03 0.16 -0.03 -0.04 3.26 3.33 2qe6A1 HIS 94 HB3 -0.05 -0.02 0.00 -0.04 3.20 3.09 2qe6A1 HIS 94 HD2 0.03 0.07 -0.22 -0.04 6.97 6.81 2qe6A1 HIS 94 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.62 2qe6A1 GLU 95 H -0.45 0.07 -0.42 -0.55 8.60 7.25 2qe6A1 GLU 95 HA -0.23 0.11 0.44 -0.75 4.29 3.85 2qe6A1 GLU 95 HB2 -0.21 0.07 0.08 -0.04 2.09 1.99 2qe6A1 GLU 95 HB3 -0.16 0.04 -0.04 -0.04 1.99 1.80 2qe6A1 GLU 95 HG2 -0.25 0.07 -0.03 -0.04 2.34 2.08 2qe6A1 GLU 95 HG3 -1.04 -0.06 -0.09 -0.04 2.34 1.11 2qe6A1 VAL 96 H -0.11 0.49 -0.12 -0.55 8.24 7.95 2qe6A1 VAL 96 HA -0.05 0.02 0.43 -0.75 4.13 3.78 2qe6A1 VAL 96 HB -0.08 0.09 0.01 -0.04 2.12 2.10 2qe6A1 VAL 96 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 2qe6A1 VAL 96 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.77 2qe6A1 ALA 97 H -0.16 0.63 -0.15 -0.55 8.40 8.17 2qe6A1 ALA 97 HA -0.12 0.01 0.18 -0.75 4.34 3.65 2qe6A1 ALA 97 HB3 -0.34 0.00 -0.05 -0.04 1.41 0.98 2qe6A1 GLN 98 H -0.06 0.54 -0.29 -0.55 8.47 8.12 2qe6A1 GLN 98 HA 0.01 0.27 0.19 -0.75 4.36 4.07 2qe6A1 GLN 98 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 2qe6A1 GLN 98 HB3 0.01 -0.08 0.03 -0.04 2.02 1.94 2qe6A1 GLN 98 HG2 0.04 0.13 -0.02 -0.04 2.40 2.50 2qe6A1 GLN 98 HG3 0.05 0.13 0.05 -0.04 2.39 2.58 2qe6A1 GLN 98 HE21 0.16 -0.12 -0.09 -0.04 6.97 6.89 2qe6A1 GLN 98 HE22 0.15 0.02 -0.10 -0.04 7.69 7.72 2qe6A1 SER 99 H -0.04 0.40 -0.42 -0.55 8.46 7.86 2qe6A1 SER 99 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 2qe6A1 SER 99 HB2 -0.01 -0.12 0.05 -0.04 3.95 3.83 2qe6A1 SER 99 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 2qe6A1 VAL 100 H -0.01 0.36 -0.28 -0.55 8.24 7.76 2qe6A1 VAL 100 HA 0.00 0.11 0.86 -0.75 4.13 4.34 2qe6A1 VAL 100 HB 0.01 -0.05 0.03 -0.04 2.12 2.06 2qe6A1 VAL 100 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2qe6A1 VAL 100 HG23 0.01 0.07 -0.19 -0.04 0.95 0.80 2qe6A1 ASN 101 H 0.01 0.28 -0.28 -0.55 8.53 7.99 2qe6A1 ASN 101 HA 0.02 0.07 0.77 -0.75 4.76 4.86 2qe6A1 ASN 101 HB2 0.03 0.26 -0.22 -0.04 2.88 2.91 2qe6A1 ASN 101 HB3 0.05 0.04 0.12 -0.04 2.79 2.95 2qe6A1 ASN 101 HD21 0.04 -0.10 -0.23 -0.04 7.03 6.70 2qe6A1 ASN 101 HD22 0.08 0.27 -0.04 -0.04 7.74 8.01 2qe6A1 PRO 102 HA 0.02 0.14 0.40 -0.51 4.44 4.49 2qe6A1 PRO 102 HB2 0.01 -0.02 0.00 -0.04 2.28 2.23 2qe6A1 PRO 102 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2qe6A1 PRO 102 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 2qe6A1 PRO 102 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 2qe6A1 PRO 102 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 2qe6A1 PRO 102 HD3 0.01 0.23 -0.07 -0.04 3.65 3.77 2qe6A1 ASP 103 H 0.02 0.05 -0.37 -0.55 8.40 7.56 2qe6A1 ASP 103 HA 0.02 0.10 0.62 -0.75 4.63 4.62 2qe6A1 ASP 103 HB2 0.02 0.03 -0.04 -0.04 2.71 2.68 2qe6A1 ASP 103 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2qe6A1 ALA 104 H 0.05 0.47 -0.25 -0.55 8.40 8.13 2qe6A1 ALA 104 HA 0.11 0.10 0.39 -0.75 4.34 4.18 2qe6A1 ALA 104 HB3 0.12 -0.02 -0.09 -0.04 1.41 1.38 2qe6A1 ARG 105 H 0.14 0.57 0.32 -0.55 8.46 8.94 2qe6A1 ARG 105 HA 0.03 0.35 1.05 -0.75 4.34 5.02 2qe6A1 ARG 105 HB2 0.02 -0.04 0.28 -0.04 1.90 2.11 2qe6A1 ARG 105 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 2qe6A1 ARG 105 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 2qe6A1 ARG 105 HG3 0.02 0.16 -0.03 -0.04 1.67 1.79 2qe6A1 ARG 105 HD2 -0.00 0.03 0.02 -0.04 3.22 3.22 2qe6A1 ARG 105 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 2qe6A1 VAL 106 H -0.02 0.63 0.40 -0.55 8.24 8.70 2qe6A1 VAL 106 HA 0.01 0.25 1.04 -0.75 4.13 4.68 2qe6A1 VAL 106 HB -0.24 -0.06 0.06 -0.04 2.12 1.83 2qe6A1 VAL 106 HG13 -0.61 -0.05 -0.21 -0.04 0.97 0.05 2qe6A1 VAL 106 HG23 -0.12 -0.00 -0.34 -0.04 0.95 0.44 2qe6A1 VAL 107 H -0.07 0.63 0.29 -0.55 8.24 8.54 2qe6A1 VAL 107 HA -0.01 0.18 0.94 -0.75 4.13 4.49 2qe6A1 VAL 107 HB 0.05 0.01 0.15 -0.04 2.12 2.29 2qe6A1 VAL 107 HG13 0.22 -0.05 -0.31 -0.04 0.97 0.80 2qe6A1 VAL 107 HG23 0.05 0.04 -0.23 -0.04 0.95 0.77 2qe6A1 TYR 108 H 0.08 0.72 0.32 -0.55 8.29 8.87 2qe6A1 TYR 108 HA -0.07 0.20 0.99 -0.75 4.56 4.93 2qe6A1 TYR 108 HB2 -0.06 -0.04 0.16 -0.04 3.06 3.08 2qe6A1 TYR 108 HB3 -0.07 -0.05 0.01 -0.04 2.98 2.83 2qe6A1 TYR 108 HD2 -0.04 0.10 -0.03 -0.04 7.15 7.14 2qe6A1 TYR 108 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.68 2qe6A1 VAL 109 H -0.05 0.64 0.38 -0.55 8.24 8.66 2qe6A1 VAL 109 HA -0.51 0.38 1.00 -0.75 4.13 4.25 2qe6A1 VAL 109 HB -0.21 -0.09 0.08 -0.04 2.12 1.86 2qe6A1 VAL 109 HG13 -0.33 -0.01 -0.22 -0.04 0.97 0.37 2qe6A1 VAL 109 HG23 -0.68 0.03 -0.38 -0.04 0.95 -0.12 2qe6A1 ASP 110 H -0.16 0.64 0.38 -0.55 8.40 8.71 2qe6A1 ASP 110 HA -0.08 0.04 0.67 -0.75 4.63 4.50 2qe6A1 ASP 110 HB2 -0.06 0.07 -0.09 -0.04 2.71 2.59 2qe6A1 ASP 110 HB3 -0.04 0.13 -0.01 -0.04 2.70 2.75 2qe6A1 ILE 111 H -0.05 0.09 0.24 -0.55 8.25 7.98 2qe6A1 ILE 111 HA -0.01 0.00 0.64 -0.75 4.18 4.06 2qe6A1 ILE 111 HB -0.03 0.00 0.16 -0.04 1.89 1.98 2qe6A1 ILE 111 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 2qe6A1 ILE 111 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.12 2qe6A1 ILE 111 HG23 -0.06 -0.00 0.08 -0.04 0.93 0.91 2qe6A1 ILE 111 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2qe6A1 ASP 112 H -0.03 -0.00 0.02 -0.55 8.40 7.85 2qe6A1 ASP 112 HA 0.01 0.17 0.59 -0.75 4.63 4.64 2qe6A1 ASP 112 HB2 -0.02 -0.13 0.17 -0.04 2.71 2.69 2qe6A1 ASP 112 HB3 0.00 0.05 0.15 -0.04 2.70 2.87 2qe6A1 PRO 113 HA 0.06 0.05 0.21 -0.51 4.44 4.25 2qe6A1 PRO 113 HB2 0.07 0.02 0.13 -0.04 2.28 2.46 2qe6A1 PRO 113 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2qe6A1 PRO 113 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 2qe6A1 PRO 113 HG3 0.05 0.07 0.11 -0.04 2.03 2.23 2qe6A1 PRO 113 HD2 0.04 0.02 0.28 -0.04 3.68 3.98 2qe6A1 PRO 113 HD3 0.03 0.35 0.32 -0.04 3.65 4.31 2qe6A1 VAL 115 HA 0.07 -0.03 0.26 -0.75 4.13 3.68 2qe6A1 VAL 115 HB 0.00 0.06 -0.05 -0.04 2.12 2.10 2qe6A1 VAL 115 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.68 2qe6A1 VAL 115 HG23 -0.00 -0.05 -0.14 -0.04 0.95 0.72 2qe6A1 LEU 116 H 0.06 0.25 -0.66 -0.55 8.37 7.48 2qe6A1 LEU 116 HA 0.07 0.04 0.34 -0.75 4.35 4.05 2qe6A1 LEU 116 HB2 0.08 -0.05 -0.09 -0.04 1.64 1.54 2qe6A1 LEU 116 HB3 0.09 0.11 0.07 -0.04 1.64 1.87 2qe6A1 LEU 116 HG 0.10 0.01 -0.20 -0.04 1.64 1.52 2qe6A1 LEU 116 HD13 0.11 0.00 -0.03 -0.04 0.93 0.96 2qe6A1 LEU 116 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 2qe6A1 THR 117 H 0.14 0.60 0.29 -0.55 8.28 8.76 2qe6A1 THR 117 HA 0.15 0.07 0.39 -0.75 4.39 4.24 2qe6A1 THR 117 HB 0.26 -0.04 -0.04 -0.04 4.32 4.46 2qe6A1 THR 117 HG23 0.25 -0.00 -0.04 -0.04 1.22 1.39 2qe6A1 HIS 118 H 0.33 0.14 -0.27 -0.55 8.41 8.07 2qe6A1 HIS 118 HA -0.04 0.08 0.48 -0.75 4.63 4.39 2qe6A1 HIS 118 HB2 0.36 -0.05 0.06 -0.04 3.26 3.59 2qe6A1 HIS 118 HB3 0.07 0.09 0.08 -0.04 3.20 3.39 2qe6A1 HIS 118 HD2 -0.23 -0.03 0.06 -0.04 6.97 6.73 2qe6A1 HIS 118 HE1 -0.12 -0.02 -0.04 -0.04 7.75 7.53 2qe6A1 GLY 119 H 0.12 0.52 -0.16 -0.55 8.43 8.36 2qe6A1 GLY 119 HA2 -0.04 -0.01 0.18 -0.51 4.01 3.64 2qe6A1 GLY 119 HA3 -0.02 0.11 0.23 -0.51 4.01 3.83 2qe6A1 ARG 120 H 0.08 0.56 -0.14 -0.55 8.46 8.41 2qe6A1 ARG 120 HA 0.05 0.03 0.24 -0.75 4.34 3.91 2qe6A1 ALA 121 H 0.05 0.22 -0.25 -0.55 8.40 7.87 2qe6A1 ALA 121 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2qe6A1 ALA 121 HB3 -0.01 0.09 0.11 -0.04 1.41 1.56 2qe6A1 LEU 122 H 0.02 0.29 -0.07 -0.55 8.37 8.06 2qe6A1 LEU 122 HA -0.00 -0.01 0.26 -0.75 4.35 3.85 2qe6A1 LEU 122 HB2 -0.03 0.05 0.06 -0.04 1.64 1.69 2qe6A1 LEU 122 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 2qe6A1 LEU 122 HG 0.02 0.10 0.06 -0.04 1.64 1.78 2qe6A1 LEU 122 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.50 2qe6A1 LEU 122 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2qe6A1 LEU 123 H 0.01 0.43 -0.40 -0.55 8.37 7.86 2qe6A1 LEU 123 HA -0.02 0.14 0.83 -0.75 4.35 4.54 2qe6A1 LEU 123 HB2 0.01 0.00 -0.12 -0.04 1.64 1.49 2qe6A1 LEU 123 HB3 -0.03 0.15 0.02 -0.04 1.64 1.74 2qe6A1 LEU 123 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 2qe6A1 LEU 123 HD13 0.04 -0.03 -0.30 -0.04 0.93 0.60 2qe6A1 LEU 123 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.39 2qe6A1 ALA 124 H 0.01 0.41 0.08 -0.55 8.40 8.36 2qe6A1 ALA 124 HA 0.02 0.12 0.69 -0.75 4.34 4.42 2qe6A1 ALA 124 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 2qe6A1 LYS 125 H 0.01 0.15 -0.17 -0.55 8.42 7.86 2qe6A1 LYS 125 HA 0.01 0.08 0.55 -0.75 4.32 4.21 2qe6A1 LYS 125 HB2 0.01 0.09 0.02 -0.04 1.87 1.96 2qe6A1 LYS 125 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2qe6A1 ASP 126 H 0.00 0.29 -0.53 -0.55 8.40 7.62 2qe6A1 ASP 126 HA 0.01 0.19 0.94 -0.75 4.63 5.01 2qe6A1 ASP 126 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.63 2qe6A1 ASP 126 HB3 -0.04 0.09 0.18 -0.04 2.70 2.89 2qe6A1 PRO 127 HA 0.01 0.15 0.46 -0.51 4.44 4.54 2qe6A1 PRO 127 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 2qe6A1 PRO 127 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2qe6A1 PRO 127 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2qe6A1 PRO 127 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2qe6A1 PRO 127 HD2 0.02 0.06 0.25 -0.04 3.68 3.96 2qe6A1 PRO 127 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 2qe6A1 ASN 128 H 0.01 0.04 -0.28 -0.55 8.53 7.75 2qe6A1 ASN 128 HA 0.01 0.22 0.82 -0.75 4.76 5.06 2qe6A1 ASN 128 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 2qe6A1 ASN 128 HB3 0.02 0.15 0.25 -0.04 2.79 3.17 2qe6A1 ASN 128 HD21 0.02 -0.11 0.00 -0.04 7.03 6.90 2qe6A1 ASN 128 HD22 0.02 0.16 0.01 -0.04 7.74 7.89 2qe6A1 THR 129 H -0.01 0.45 -0.29 -0.55 8.28 7.87 2qe6A1 THR 129 HA -0.06 0.36 1.03 -0.75 4.39 4.97 2qe6A1 THR 129 HB -0.16 0.01 0.05 -0.04 4.32 4.18 2qe6A1 THR 129 HG23 -0.28 -0.04 -0.04 -0.04 1.22 0.81 2qe6A1 ALA 130 H -0.00 0.57 0.42 -0.55 8.40 8.85 2qe6A1 ALA 130 HA 0.07 0.18 0.80 -0.75 4.34 4.63 2qe6A1 ALA 130 HB3 0.09 0.02 -0.02 -0.04 1.41 1.45 2qe6A1 VAL 131 H 0.14 0.28 0.18 -0.55 8.24 8.28 2qe6A1 VAL 131 HA 0.14 0.24 0.84 -0.75 4.13 4.59 2qe6A1 VAL 131 HB 0.12 0.04 -0.18 -0.04 2.12 2.06 2qe6A1 VAL 131 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 2qe6A1 VAL 131 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2qe6A1 PHE 132 H -0.15 0.64 0.31 -0.55 8.34 8.58 2qe6A1 PHE 132 HA 0.03 0.05 0.30 -0.75 4.62 4.24 2qe6A1 PHE 132 HB2 -0.05 -0.04 0.17 -0.04 3.15 3.20 2qe6A1 PHE 132 HB3 -0.06 0.14 0.02 -0.04 3.06 3.11 2qe6A1 PHE 132 HD2 -0.14 0.10 -0.30 -0.04 7.28 6.90 2qe6A1 PHE 132 HE2 -0.07 0.01 -0.18 -0.04 7.38 7.10 2qe6A1 PHE 132 HZ -0.08 0.11 -0.06 -0.04 7.32 7.24 2qe6A1 THR 133 H 0.25 0.16 0.15 -0.55 8.28 8.28 2qe6A1 THR 133 HA 0.01 0.43 0.87 -0.75 4.39 4.94 2qe6A1 THR 133 HB 0.13 -0.02 0.13 -0.04 4.32 4.53 2qe6A1 THR 133 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2qe6A1 ALA 134 H -0.01 0.42 0.10 -0.55 8.40 8.37 2qe6A1 ALA 134 HA 0.13 0.08 0.27 -0.75 4.34 4.06 2qe6A1 ALA 134 HB3 0.39 0.06 -0.11 -0.04 1.41 1.70 2qe6A1 ASP 135 H 0.05 0.23 0.08 -0.55 8.40 8.22 2qe6A1 ASP 135 HA 0.02 0.09 0.87 -0.75 4.63 4.85 2qe6A1 ASP 135 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 2qe6A1 ASP 135 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2qe6A1 VAL 136 H 0.03 0.19 0.06 -0.55 8.24 7.98 2qe6A1 VAL 136 HA 0.17 0.11 0.19 -0.75 4.13 3.84 2qe6A1 VAL 136 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2qe6A1 VAL 136 HG13 0.03 0.05 -0.15 -0.04 0.97 0.86 2qe6A1 VAL 136 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 2qe6A1 ARG 137 H 0.06 -0.00 -0.46 -0.55 8.46 7.50 2qe6A1 ARG 137 HA 0.06 0.16 0.52 -0.75 4.34 4.32 2qe6A1 ARG 137 HB2 0.02 -0.03 -0.02 -0.04 1.90 1.83 2qe6A1 ARG 137 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 2qe6A1 ARG 137 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 2qe6A1 ARG 137 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.54 2qe6A1 ARG 137 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2qe6A1 ARG 137 HD3 0.04 0.07 0.03 -0.04 3.22 3.32 2qe6A1 ASP 138 H 0.09 0.52 -0.41 -0.55 8.40 8.06 2qe6A1 ASP 138 HA 0.02 0.19 0.82 -0.75 4.63 4.90 2qe6A1 ASP 138 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.68 2qe6A1 ASP 138 HB3 0.11 0.04 0.23 -0.04 2.70 3.04 2qe6A1 PRO 139 HA -0.03 0.08 0.29 -0.51 4.44 4.27 2qe6A1 PRO 139 HB2 -0.31 0.03 -0.07 -0.04 2.28 1.89 2qe6A1 PRO 139 HB3 -1.04 0.11 0.01 -0.04 2.02 1.06 2qe6A1 PRO 139 HG2 -0.25 0.05 0.05 -0.04 2.03 1.84 2qe6A1 PRO 139 HG3 -0.45 0.17 0.09 -0.04 2.03 1.80 2qe6A1 PRO 139 HD2 -0.07 0.08 0.05 -0.04 3.68 3.70 2qe6A1 PRO 139 HD3 -0.04 0.15 -0.57 -0.04 3.65 3.15 2qe6A1 GLU 140 H -0.03 0.12 -0.23 -0.55 8.60 7.92 2qe6A1 GLU 140 HA -0.02 0.14 0.33 -0.75 4.29 3.99 2qe6A1 TYR 141 H 0.19 0.11 -0.24 -0.55 8.29 7.80 2qe6A1 TYR 141 HA 0.06 0.08 0.39 -0.75 4.56 4.33 2qe6A1 TYR 141 HB2 0.06 -0.05 0.07 -0.04 3.06 3.10 2qe6A1 TYR 141 HB3 0.10 0.12 0.13 -0.04 2.98 3.28 2qe6A1 TYR 141 HD2 0.13 -0.00 -0.09 -0.04 7.15 7.15 2qe6A1 TYR 141 HE2 0.19 0.03 -0.00 -0.04 6.85 7.03 2qe6A1 ILE 142 H 0.25 0.37 -0.16 -0.55 8.25 8.16 2qe6A1 ILE 142 HA 0.31 -0.02 0.26 -0.75 4.18 3.98 2qe6A1 ILE 142 HB 0.32 0.07 0.04 -0.04 1.89 2.28 2qe6A1 ILE 142 HG12 0.28 -0.03 -0.18 -0.04 1.49 1.52 2qe6A1 ILE 142 HG13 0.40 -0.03 -0.16 -0.04 1.21 1.38 2qe6A1 ILE 142 HG23 0.28 0.01 -0.22 -0.04 0.93 0.97 2qe6A1 ILE 142 HD13 0.19 -0.03 -0.38 -0.04 0.88 0.62 2qe6A1 LEU 143 H 0.11 0.71 -0.08 -0.55 8.37 8.56 2qe6A1 LEU 143 HA 0.20 0.06 0.23 -0.75 4.35 4.09 2qe6A1 LEU 143 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 2qe6A1 LEU 143 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 2qe6A1 LEU 143 HG 0.12 -0.05 0.03 -0.04 1.64 1.70 2qe6A1 LEU 143 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 2qe6A1 LEU 143 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 2qe6A1 ASN 144 H 0.01 0.23 -0.63 -0.55 8.53 7.59 2qe6A1 ASN 144 HA 0.01 0.19 0.81 -0.75 4.76 5.03 2qe6A1 ASN 144 HB2 -0.04 0.10 0.08 -0.04 2.88 2.98 2qe6A1 ASN 144 HB3 -0.04 -0.10 0.11 -0.04 2.79 2.71 2qe6A1 ASN 144 HD21 -0.01 -0.09 -0.06 -0.04 7.03 6.82 2qe6A1 ASN 144 HD22 -0.00 0.54 0.10 -0.04 7.74 8.33 2qe6A1 HIS 145 H 0.00 0.40 -0.17 -0.55 8.41 8.10 2qe6A1 HIS 145 HA -0.36 0.05 0.41 -0.75 4.63 3.98 2qe6A1 HIS 145 HB2 -0.45 0.15 0.18 -0.04 3.26 3.10 2qe6A1 HIS 145 HB3 -0.40 -0.05 0.14 -0.04 3.20 2.84 2qe6A1 HIS 145 HD2 -0.55 0.00 -0.00 -0.04 6.97 6.38 2qe6A1 HIS 145 HE1 -0.39 0.04 0.02 -0.04 7.75 7.37 2qe6A1 PRO 146 HA -0.10 0.12 0.44 -0.51 4.44 4.40 2qe6A1 PRO 146 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 2qe6A1 PRO 146 HB3 -0.13 0.04 0.11 -0.04 2.02 2.00 2qe6A1 PRO 146 HG2 -0.49 -0.00 0.10 -0.04 2.03 1.59 2qe6A1 PRO 146 HG3 -0.29 0.03 0.10 -0.04 2.03 1.83 2qe6A1 PRO 146 HD2 -1.39 0.04 0.25 -0.04 3.68 2.54 2qe6A1 PRO 146 HD3 -0.42 0.20 0.21 -0.04 3.65 3.60 2qe6A1 ASP 147 H 0.25 0.03 -0.30 -0.55 8.40 7.83 2qe6A1 ASP 147 HA 0.05 0.12 0.40 -0.75 4.63 4.45 2qe6A1 ASP 147 HB2 -0.11 -0.07 -0.04 -0.04 2.71 2.44 2qe6A1 ASP 147 HB3 0.15 0.06 -0.12 -0.04 2.70 2.75 2qe6A1 VAL 148 H 0.08 -0.03 -0.25 -0.55 8.24 7.48 2qe6A1 VAL 148 HA 0.11 0.07 0.42 -0.75 4.13 3.97 2qe6A1 VAL 148 HB 0.15 0.08 0.04 -0.04 2.12 2.34 2qe6A1 VAL 148 HG13 0.31 -0.01 -0.14 -0.04 0.97 1.09 2qe6A1 VAL 148 HG23 0.32 -0.05 -0.06 -0.04 0.95 1.12 2qe6A1 ARG 149 H 0.03 0.51 -0.14 -0.55 8.46 8.30 2qe6A1 ARG 149 HA 0.05 0.14 0.28 -0.75 4.34 4.05 2qe6A1 ARG 149 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.76 2qe6A1 ARG 149 HB3 0.01 -0.09 -0.01 -0.04 1.80 1.67 2qe6A1 ARG 149 HG2 0.08 0.11 -0.05 -0.04 1.67 1.77 2qe6A1 ARG 149 HG3 0.01 0.07 -0.28 -0.04 1.67 1.43 2qe6A1 ARG 149 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 2qe6A1 ARG 149 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 2qe6A1 ARG 150 H 0.00 0.40 -0.35 -0.55 8.46 7.96 2qe6A1 ARG 150 HA -0.01 0.05 0.46 -0.75 4.34 4.10 2qe6A1 ARG 150 HB2 -0.00 -0.11 0.08 -0.04 1.90 1.82 2qe6A1 ARG 150 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.78 2qe6A1 ARG 150 HG2 0.01 0.21 0.15 -0.04 1.67 2.00 2qe6A1 ARG 150 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2qe6A1 ARG 150 HD2 0.00 -0.08 0.01 -0.04 3.22 3.11 2qe6A1 ARG 150 HD3 -0.00 -0.06 -0.07 -0.04 3.22 3.05 2qe6A1 ILE 152 HA -0.19 -0.14 0.24 -0.75 4.18 3.34 2qe6A1 ILE 152 HB -0.43 0.03 0.01 -0.04 1.89 1.46 2qe6A1 ILE 152 HG12 -0.14 -0.04 -0.07 -0.04 1.49 1.20 2qe6A1 ILE 152 HG13 -0.08 0.06 -0.01 -0.04 1.21 1.13 2qe6A1 ILE 152 HG23 -0.94 -0.04 -0.33 -0.04 0.93 -0.42 2qe6A1 ILE 152 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2qe6A1 ASP 153 H -0.17 0.14 0.03 -0.55 8.40 7.86 2qe6A1 ASP 153 HA -0.06 0.13 0.80 -0.75 4.63 4.75 2qe6A1 ASP 153 HB2 -0.05 0.08 0.06 -0.04 2.71 2.76 2qe6A1 ASP 153 HB3 -0.06 0.02 0.19 -0.04 2.70 2.81 2qe6A1 PHE 154 H 0.10 0.24 0.04 -0.55 8.34 8.16 2qe6A1 PHE 154 HA 0.01 0.20 0.41 -0.75 4.62 4.48 2qe6A1 PHE 154 HB2 0.02 -0.06 0.07 -0.04 3.15 3.14 2qe6A1 PHE 154 HB3 0.03 0.24 0.14 -0.04 3.06 3.43 2qe6A1 PHE 154 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.21 2qe6A1 PHE 154 HE2 0.07 -0.00 -0.11 -0.04 7.38 7.29 2qe6A1 PHE 154 HZ 0.09 -0.08 -0.11 -0.04 7.32 7.18 2qe6A1 SER 155 H 0.07 -0.01 -0.38 -0.55 8.46 7.59 2qe6A1 SER 155 HA 0.06 0.14 0.66 -0.75 4.49 4.60 2qe6A1 SER 155 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 2qe6A1 SER 155 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 2qe6A1 ARG 156 H 0.01 0.42 -0.31 -0.55 8.46 8.03 2qe6A1 ARG 156 HA -0.00 0.14 0.79 -0.75 4.34 4.51 2qe6A1 ARG 156 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 2qe6A1 ARG 156 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 2qe6A1 ARG 156 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2qe6A1 ARG 156 HG3 -0.01 -0.11 -0.23 -0.04 1.67 1.28 2qe6A1 PRO 157 HA 0.00 0.01 0.34 -0.51 4.44 4.28 2qe6A1 PRO 157 HB2 -0.01 -0.05 0.03 -0.04 2.28 2.21 2qe6A1 PRO 157 HB3 0.00 0.24 -0.14 -0.04 2.02 2.08 2qe6A1 PRO 157 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2qe6A1 PRO 157 HG3 -0.02 0.17 0.06 -0.04 2.03 2.19 2qe6A1 PRO 157 HD2 -0.02 0.02 0.20 -0.04 3.68 3.85 2qe6A1 PRO 157 HD3 -0.01 0.12 0.15 -0.04 3.65 3.88 2qe6A1 ALA 158 H 0.04 0.15 0.28 -0.55 8.40 8.33 2qe6A1 ALA 158 HA -0.15 0.13 0.62 -0.75 4.34 4.19 2qe6A1 ALA 158 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.30 2qe6A1 ALA 159 H -0.26 0.66 0.38 -0.55 8.40 8.63 2qe6A1 ALA 159 HA 0.15 0.27 1.05 -0.75 4.34 5.05 2qe6A1 ALA 159 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2qe6A1 ILE 160 H 0.18 0.62 0.28 -0.55 8.25 8.79 2qe6A1 ILE 160 HA 0.08 0.24 0.96 -0.75 4.18 4.71 2qe6A1 ILE 160 HB 0.10 0.03 0.15 -0.04 1.89 2.13 2qe6A1 ILE 160 HG12 0.17 -0.02 -0.00 -0.04 1.49 1.60 2qe6A1 ILE 160 HG13 0.22 -0.02 -0.19 -0.04 1.21 1.18 2qe6A1 ILE 160 HG23 -0.15 0.00 0.07 -0.04 0.93 0.81 2qe6A1 ILE 160 HD13 0.20 0.01 -0.04 -0.04 0.88 1.01 2qe6A1 LEU 162 HA -0.14 -0.00 0.29 -0.75 4.35 3.74 2qe6A1 LEU 162 HB2 -0.14 0.03 0.04 -0.04 1.64 1.53 2qe6A1 LEU 162 HB3 -0.13 -0.00 0.12 -0.04 1.64 1.60 2qe6A1 LEU 162 HG -0.20 -0.07 0.05 -0.04 1.64 1.38 2qe6A1 LEU 162 HD13 -0.17 0.00 -0.15 -0.04 0.93 0.58 2qe6A1 LEU 162 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.68 2qe6A1 VAL 163 H -0.22 0.04 0.18 -0.55 8.24 7.69 2qe6A1 VAL 163 HA -0.27 0.21 0.59 -0.75 4.13 3.91 2qe6A1 VAL 163 HB -0.28 -0.06 0.10 -0.04 2.12 1.84 2qe6A1 VAL 163 HG13 -0.24 -0.04 -0.09 -0.04 0.97 0.55 2qe6A1 VAL 163 HG23 -1.10 0.04 -0.17 -0.04 0.95 -0.33 2qe6A1 GLY 164 H -0.08 0.18 0.14 -0.55 8.43 8.13 2qe6A1 GLY 164 HA2 0.08 -0.08 0.14 -0.51 4.01 3.63 2qe6A1 GLY 164 HA3 -0.10 -0.00 0.21 -0.51 4.01 3.60 2qe6A1 LEU 166 HA -0.09 -0.06 0.27 -0.75 4.35 3.72 2qe6A1 LEU 166 HB2 -0.08 0.21 0.08 -0.04 1.64 1.80 2qe6A1 LEU 166 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.61 2qe6A1 LEU 166 HG -0.01 -0.07 -0.18 -0.04 1.64 1.34 2qe6A1 LEU 166 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 2qe6A1 LEU 166 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2qe6A1 HIS 167 H -0.48 0.24 0.06 -0.55 8.41 7.68 2qe6A1 HIS 167 HA 0.04 0.23 0.58 -0.75 4.63 4.73 2qe6A1 HIS 167 HB2 -0.14 -0.23 0.16 -0.04 3.26 3.01 2qe6A1 HIS 167 HB3 -0.08 0.10 0.23 -0.04 3.20 3.41 2qe6A1 HIS 167 HD2 -0.92 -0.03 -0.15 -0.04 6.97 5.82 2qe6A1 HIS 167 HE1 -0.11 0.01 -0.10 -0.04 7.75 7.50 2qe6A1 TYR 168 H -0.30 0.22 -0.36 -0.55 8.29 7.30 2qe6A1 TYR 168 HA 0.19 0.11 0.68 -0.75 4.56 4.78 2qe6A1 TYR 168 HB2 -0.07 0.06 -0.01 -0.04 3.06 2.99 2qe6A1 TYR 168 HB3 0.02 -0.06 0.09 -0.04 2.98 2.99 2qe6A1 TYR 168 HD2 -0.09 0.09 -0.05 -0.04 7.15 7.06 2qe6A1 TYR 168 HE2 -0.04 0.19 0.01 -0.04 6.85 6.97 2qe6A1 LEU 169 H 0.08 0.54 -0.24 -0.55 8.37 8.21 2qe6A1 LEU 169 HA 0.04 0.03 0.79 -0.75 4.35 4.46 2qe6A1 LEU 169 HB2 -0.04 0.20 0.15 -0.04 1.64 1.90 2qe6A1 LEU 169 HB3 -0.06 -0.10 -0.05 -0.04 1.64 1.40 2qe6A1 LEU 169 HG 0.00 0.00 -0.10 -0.04 1.64 1.51 2qe6A1 LEU 169 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.86 2qe6A1 LEU 169 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.72 2qe6A1 SER 170 H -0.11 0.09 0.10 -0.55 8.46 8.00 2qe6A1 SER 170 HA -1.73 0.20 0.27 -0.75 4.49 2.47 2qe6A1 SER 170 HB2 -0.61 0.01 0.13 -0.04 3.95 3.44 2qe6A1 SER 170 HB3 -0.06 0.12 0.09 -0.04 3.93 4.04 2qe6A1 PRO 171 HA -0.29 0.12 0.50 -0.51 4.44 4.25 2qe6A1 PRO 171 HB2 -0.32 0.01 0.02 -0.04 2.28 1.95 2qe6A1 PRO 171 HB3 -0.22 0.05 0.09 -0.04 2.02 1.90 2qe6A1 PRO 171 HG2 -0.50 0.05 0.08 -0.04 2.03 1.62 2qe6A1 PRO 171 HG3 -0.41 0.09 0.09 -0.04 2.03 1.75 2qe6A1 PRO 171 HD2 -1.71 0.08 0.21 -0.04 3.68 2.22 2qe6A1 PRO 171 HD3 -2.40 0.21 0.17 -0.04 3.65 1.59 2qe6A1 ASP 172 H -0.29 0.08 -0.28 -0.55 8.40 7.37 2qe6A1 ASP 172 HA -0.11 0.19 0.60 -0.75 4.63 4.55 2qe6A1 ASP 172 HB2 -0.07 0.04 0.09 -0.04 2.71 2.73 2qe6A1 ASP 172 HB3 -0.09 0.01 0.05 -0.04 2.70 2.63 2qe6A1 VAL 173 H -0.16 0.22 -0.24 -0.55 8.24 7.52 2qe6A1 VAL 173 HA -0.07 0.25 1.02 -0.75 4.13 4.58 2qe6A1 VAL 173 HB -0.04 0.04 0.10 -0.04 2.12 2.17 2qe6A1 VAL 173 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 2qe6A1 VAL 173 HG23 -0.06 0.00 -0.07 -0.04 0.95 0.78 2qe6A1 VAL 174 H -0.14 0.40 -0.05 -0.55 8.24 7.89 2qe6A1 VAL 174 HA -0.07 0.01 0.11 -0.75 4.13 3.43 2qe6A1 VAL 174 HB -0.15 0.18 -0.11 -0.04 2.12 2.00 2qe6A1 VAL 174 HG13 -0.12 0.01 -0.01 -0.04 0.97 0.81 2qe6A1 VAL 174 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 2qe6A1 ASP 175 H -0.08 0.15 -0.20 -0.55 8.40 7.72 2qe6A1 ASP 175 HA -0.06 0.12 0.24 -0.75 4.63 4.17 2qe6A1 ASP 175 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.65 2qe6A1 ASP 175 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.63 2qe6A1 ARG 176 H -0.06 0.13 -0.15 -0.55 8.46 7.82 2qe6A1 ARG 176 HA -0.06 0.06 0.37 -0.75 4.34 3.95 2qe6A1 ARG 176 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 2qe6A1 ARG 176 HB3 -0.06 0.05 0.12 -0.04 1.80 1.87 2qe6A1 ARG 176 HG2 -0.07 0.06 -0.39 -0.04 1.67 1.22 2qe6A1 ARG 176 HG3 -0.07 -0.02 -0.01 -0.04 1.67 1.53 2qe6A1 ARG 176 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.10 2qe6A1 ARG 176 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 2qe6A1 VAL 177 H -0.06 0.44 -0.18 -0.55 8.24 7.90 2qe6A1 VAL 177 HA -0.11 0.02 0.42 -0.75 4.13 3.71 2qe6A1 VAL 177 HB -0.01 0.03 0.05 -0.04 2.12 2.14 2qe6A1 VAL 177 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 2qe6A1 VAL 177 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 2qe6A1 VAL 178 H -0.03 0.63 0.06 -0.55 8.24 8.35 2qe6A1 VAL 178 HA 0.13 0.05 0.39 -0.75 4.13 3.94 2qe6A1 VAL 178 HB -0.09 0.03 0.11 -0.04 2.12 2.13 2qe6A1 VAL 178 HG13 -0.17 0.02 -0.01 -0.04 0.97 0.76 2qe6A1 VAL 178 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.90 2qe6A1 GLY 179 H -0.07 0.46 -0.14 -0.55 8.43 8.13 2qe6A1 GLY 179 HA2 -0.08 0.02 0.43 -0.51 4.01 3.87 2qe6A1 GLY 179 HA3 -0.07 0.07 0.29 -0.51 4.01 3.79 2qe6A1 ALA 180 H -0.14 0.49 -0.28 -0.55 8.40 7.92 2qe6A1 ALA 180 HA -0.13 -0.00 0.48 -0.75 4.34 3.94 2qe6A1 ALA 180 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 2qe6A1 TYR 181 H -0.13 0.37 -0.17 -0.55 8.29 7.81 2qe6A1 TYR 181 HA -0.08 0.04 0.50 -0.75 4.56 4.27 2qe6A1 TYR 181 HB2 -0.06 0.13 0.13 -0.04 3.06 3.22 2qe6A1 TYR 181 HB3 -0.02 -0.01 0.02 -0.04 2.98 2.93 2qe6A1 TYR 181 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.10 2qe6A1 TYR 181 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 2qe6A1 ARG 182 H -0.01 0.50 -0.06 -0.55 8.46 8.34 2qe6A1 ARG 182 HA 0.10 0.04 0.42 -0.75 4.34 4.15 2qe6A1 ARG 182 HB2 -0.11 0.01 0.10 -0.04 1.90 1.86 2qe6A1 ARG 182 HB3 -0.15 -0.06 -0.07 -0.04 1.80 1.49 2qe6A1 ARG 182 HG2 -0.66 -0.03 -0.02 -0.04 1.67 0.91 2qe6A1 ARG 182 HG3 -0.27 0.16 -0.02 -0.04 1.67 1.50 2qe6A1 ARG 182 HD2 -1.32 -0.01 -0.16 -0.04 3.22 1.69 2qe6A1 ARG 182 HD3 -0.51 0.17 -0.16 -0.04 3.22 2.67 2qe6A1 ASP 183 H -0.01 0.46 -0.26 -0.55 8.40 8.05 2qe6A1 ASP 183 HA 0.05 0.02 0.36 -0.75 4.63 4.30 2qe6A1 ASP 183 HB2 -0.05 0.07 0.13 -0.04 2.71 2.82 2qe6A1 ASP 183 HB3 -0.02 -0.08 -0.01 -0.04 2.70 2.55 2qe6A1 ALA 184 H -0.06 0.31 -0.33 -0.55 8.40 7.78 2qe6A1 ALA 184 HA -0.13 -0.03 0.43 -0.75 4.34 3.85 2qe6A1 ALA 184 HB3 -0.41 -0.00 0.06 -0.04 1.41 1.02 2qe6A1 LEU 185 H 0.08 0.27 -0.52 -0.55 8.37 7.66 2qe6A1 LEU 185 HA 0.20 0.03 0.42 -0.75 4.35 4.24 2qe6A1 LEU 185 HB2 0.24 0.12 0.05 -0.04 1.64 2.00 2qe6A1 LEU 185 HB3 0.13 0.00 -0.00 -0.04 1.64 1.73 2qe6A1 LEU 185 HG 0.18 0.15 -0.01 -0.04 1.64 1.92 2qe6A1 LEU 185 HD13 0.34 -0.05 -0.09 -0.04 0.93 1.09 2qe6A1 LEU 185 HD23 0.32 -0.02 -0.11 -0.04 0.89 1.04 2qe6A1 ALA 186 H 0.13 0.16 0.11 -0.55 8.40 8.25 2qe6A1 ALA 186 HA 0.02 0.08 0.64 -0.75 4.34 4.33 2qe6A1 ALA 186 HB3 0.03 0.04 -0.20 -0.04 1.41 1.24 2qe6A1 PRO 187 HA -0.15 0.06 0.24 -0.51 4.44 4.09 2qe6A1 PRO 187 HB2 -0.05 -0.02 0.00 -0.04 2.28 2.17 2qe6A1 PRO 187 HB3 -0.08 -0.06 -0.26 -0.04 2.02 1.58 2qe6A1 PRO 187 HG2 -0.03 -0.07 0.09 -0.04 2.03 1.98 2qe6A1 PRO 187 HG3 -0.04 0.13 0.07 -0.04 2.03 2.14 2qe6A1 PRO 187 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 2qe6A1 PRO 187 HD3 -0.01 0.19 0.19 -0.04 3.65 3.97 2qe6A1 GLY 188 H -0.22 0.68 0.27 -0.55 8.43 8.60 2qe6A1 GLY 188 HA2 -0.19 -0.04 0.37 -0.51 4.01 3.64 2qe6A1 GLY 188 HA3 -0.09 0.09 0.64 -0.51 4.01 4.14 2qe6A1 SER 189 H -0.19 0.23 -0.01 -0.55 8.46 7.94 2qe6A1 SER 189 HA 0.01 0.12 0.72 -0.75 4.49 4.59 2qe6A1 SER 189 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 2qe6A1 SER 189 HB3 0.10 0.08 0.21 -0.04 3.93 4.28 2qe6A1 TYR 190 H 0.24 0.60 0.52 -0.55 8.29 9.09 2qe6A1 TYR 190 HA 0.21 0.29 1.13 -0.75 4.56 5.43 2qe6A1 TYR 190 HB2 0.11 -0.07 0.07 -0.04 3.06 3.12 2qe6A1 TYR 190 HB3 0.21 -0.00 -0.02 -0.04 2.98 3.12 2qe6A1 TYR 190 HD2 0.11 -0.02 -0.23 -0.04 7.15 6.97 2qe6A1 TYR 190 HE2 0.10 0.05 -0.07 -0.04 6.85 6.89 2qe6A1 LEU 191 H 0.55 0.58 0.33 -0.55 8.37 9.28 2qe6A1 LEU 191 HA 0.24 0.29 0.83 -0.75 4.35 4.96 2qe6A1 LEU 191 HB2 0.11 -0.01 0.04 -0.04 1.64 1.74 2qe6A1 LEU 191 HB3 0.26 -0.08 0.16 -0.04 1.64 1.94 2qe6A1 LEU 191 HG -0.15 0.01 -0.17 -0.04 1.64 1.29 2qe6A1 LEU 191 HD13 -0.05 0.05 -0.02 -0.04 0.93 0.88 2qe6A1 LEU 191 HD23 -0.46 -0.03 -0.04 -0.04 0.89 0.32 2qe6A1 PHE 192 H 0.28 0.71 0.20 -0.55 8.34 8.98 2qe6A1 PHE 192 HA 0.15 0.28 0.78 -0.75 4.62 5.08 2qe6A1 PHE 192 HB2 0.11 -0.05 -0.10 -0.04 3.15 3.07 2qe6A1 PHE 192 HB3 0.07 0.02 -0.05 -0.04 3.06 3.06 2qe6A1 PHE 192 HD2 -0.04 0.11 -0.02 -0.04 7.28 7.29 2qe6A1 PHE 192 HE2 -0.24 -0.01 -0.04 -0.04 7.38 7.06 2qe6A1 PHE 192 HZ -0.24 0.15 -0.19 -0.04 7.32 7.00 2qe6A1 THR 194 HA 0.06 0.00 0.33 -0.75 4.39 4.03 2qe6A1 THR 194 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 2qe6A1 THR 194 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 2qe6A1 SER 195 H 0.08 0.20 0.19 -0.55 8.46 8.38 2qe6A1 SER 195 HA 0.31 0.03 0.84 -0.75 4.49 4.91 2qe6A1 SER 195 HB2 0.07 0.17 -0.30 -0.04 3.95 3.84 2qe6A1 SER 195 HB3 0.08 -0.05 -0.12 -0.04 3.93 3.80 2qe6A1 LEU 196 H -0.19 0.07 0.14 -0.55 8.37 7.84 2qe6A1 LEU 196 HA -0.10 0.26 0.78 -0.75 4.35 4.53 2qe6A1 LEU 196 HB2 -0.71 -0.01 0.11 -0.04 1.64 0.99 2qe6A1 LEU 196 HB3 -0.24 -0.00 0.10 -0.04 1.64 1.46 2qe6A1 LEU 196 HG -0.08 -0.05 -0.16 -0.04 1.64 1.31 2qe6A1 LEU 196 HD13 -0.09 0.08 0.13 -0.04 0.93 1.00 2qe6A1 LEU 196 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.51 2qe6A1 VAL 197 H 0.02 0.59 0.33 -0.55 8.24 8.62 2qe6A1 VAL 197 HA 0.04 0.37 0.72 -0.75 4.13 4.51 2qe6A1 VAL 197 HB 0.05 0.05 -0.16 -0.04 2.12 2.02 2qe6A1 VAL 197 HG13 0.16 -0.03 -0.31 -0.04 0.97 0.76 2qe6A1 VAL 197 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.70 2qe6A1 ASP 198 H 0.04 0.56 -0.25 -0.55 8.40 8.20 2qe6A1 ASP 198 HA 0.04 0.07 0.73 -0.75 4.63 4.71 2qe6A1 ASP 198 HB2 0.04 0.10 -0.22 -0.04 2.71 2.59 2qe6A1 ASP 198 HB3 0.04 -0.04 -0.09 -0.04 2.70 2.57 2qe6A1 THR 199 H 0.07 0.20 -0.05 -0.55 8.28 7.96 2qe6A1 THR 199 HA 0.04 0.19 0.74 -0.75 4.39 4.61 2qe6A1 THR 199 HB 0.10 0.03 0.19 -0.04 4.32 4.59 2qe6A1 THR 199 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 2qe6A1 GLY 200 H 0.04 0.05 -0.11 -0.55 8.43 7.87 2qe6A1 GLY 200 HA2 0.03 0.01 0.26 -0.51 4.01 3.79 2qe6A1 GLY 200 HA3 0.03 0.13 0.38 -0.51 4.01 4.03 2qe6A1 LEU 201 H 0.04 -0.03 -0.17 -0.55 8.37 7.67 2qe6A1 LEU 201 HA 0.01 0.28 0.93 -0.75 4.35 4.82 2qe6A1 LEU 201 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 2qe6A1 LEU 201 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2qe6A1 LEU 201 HG 0.06 -0.06 -0.17 -0.04 1.64 1.42 2qe6A1 LEU 201 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.93 2qe6A1 LEU 201 HD23 0.03 0.04 -0.11 -0.04 0.89 0.80 2qe6A1 PRO 202 HA 0.00 0.04 0.14 -0.51 4.44 4.11 2qe6A1 PRO 202 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 2qe6A1 PRO 202 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 2qe6A1 PRO 202 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 2qe6A1 PRO 202 HG3 -0.01 0.09 0.11 -0.04 2.03 2.19 2qe6A1 PRO 202 HD2 -0.00 0.12 0.22 -0.04 3.68 3.98 2qe6A1 PRO 202 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 2qe6A1 ALA 203 H -0.01 0.16 -0.14 -0.55 8.40 7.87 2qe6A1 ALA 203 HA -0.02 0.08 0.32 -0.75 4.34 3.96 2qe6A1 ALA 203 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 2qe6A1 GLN 204 H -0.00 0.46 -0.30 -0.55 8.47 8.08 2qe6A1 GLN 204 HA -0.02 0.12 0.42 -0.75 4.36 4.13 2qe6A1 GLN 204 HB2 0.01 -0.05 0.24 -0.04 2.15 2.31 2qe6A1 GLN 204 HB3 0.01 0.15 0.16 -0.04 2.02 2.29 2qe6A1 GLN 204 HG2 0.03 0.16 0.20 -0.04 2.40 2.74 2qe6A1 GLN 204 HG3 0.01 -0.12 0.04 -0.04 2.39 2.29 2qe6A1 GLN 204 HE21 0.16 -0.15 -0.00 -0.04 6.97 6.94 2qe6A1 GLN 204 HE22 0.11 0.59 0.20 -0.04 7.69 8.55 2qe6A1 GLN 205 H -0.00 0.23 0.01 -0.55 8.47 8.16 2qe6A1 GLN 205 HA -0.02 0.06 0.48 -0.75 4.36 4.12 2qe6A1 GLN 205 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 2qe6A1 GLN 205 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2qe6A1 GLN 205 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 2qe6A1 GLN 205 HG3 0.02 0.02 0.02 -0.04 2.39 2.40 2qe6A1 GLN 205 HE21 0.06 0.09 0.04 -0.04 6.97 7.12 2qe6A1 GLN 205 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.62 2qe6A1 LYS 206 H -0.02 0.35 -0.15 -0.55 8.42 8.05 2qe6A1 LYS 206 HA -0.02 0.03 0.54 -0.75 4.32 4.12 2qe6A1 LYS 206 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 2qe6A1 LYS 206 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 2qe6A1 LYS 206 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.35 2qe6A1 LYS 206 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2qe6A1 LYS 206 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 2qe6A1 LYS 206 HD3 -0.04 0.06 -0.04 -0.04 1.68 1.62 2qe6A1 LYS 206 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 2qe6A1 LYS 206 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 2qe6A1 LEU 207 H -0.03 0.57 -0.17 -0.55 8.37 8.19 2qe6A1 LEU 207 HA -0.02 0.05 0.47 -0.75 4.35 4.10 2qe6A1 LEU 207 HB2 -0.03 0.07 0.16 -0.04 1.64 1.79 2qe6A1 LEU 207 HB3 -0.04 0.12 0.23 -0.04 1.64 1.90 2qe6A1 LEU 207 HG -0.05 -0.04 -0.25 -0.04 1.64 1.26 2qe6A1 LEU 207 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2qe6A1 LEU 207 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 2qe6A1 ALA 208 H -0.05 0.53 -0.07 -0.55 8.40 8.26 2qe6A1 ALA 208 HA -0.10 -0.02 0.37 -0.75 4.34 3.83 2qe6A1 ALA 208 HB3 -0.10 0.05 -0.02 -0.04 1.41 1.30 2qe6A1 ARG 209 H -0.07 0.51 -0.24 -0.55 8.46 8.11 2qe6A1 ARG 209 HA -0.12 0.00 0.49 -0.75 4.34 3.96 2qe6A1 ARG 209 HB2 -0.05 0.06 0.15 -0.04 1.90 2.01 2qe6A1 ARG 209 HB3 -0.03 0.10 0.18 -0.04 1.80 2.01 2qe6A1 ARG 209 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.58 2qe6A1 ARG 209 HG3 -0.02 -0.01 -0.15 -0.04 1.67 1.46 2qe6A1 ARG 209 HD2 -0.09 -0.02 0.08 -0.04 3.22 3.15 2qe6A1 ARG 209 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2qe6A1 ILE 210 H -0.01 0.63 -0.03 -0.55 8.25 8.29 2qe6A1 ILE 210 HA 0.06 -0.02 0.38 -0.75 4.18 3.84 2qe6A1 ILE 210 HB 0.04 0.11 0.16 -0.04 1.89 2.16 2qe6A1 ILE 210 HG12 0.17 -0.07 0.02 -0.04 1.49 1.57 2qe6A1 ILE 210 HG13 0.03 0.11 0.11 -0.04 1.21 1.42 2qe6A1 ILE 210 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.93 2qe6A1 ILE 210 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.74 2qe6A1 THR 211 H -0.01 0.56 -0.33 -0.55 8.28 7.95 2qe6A1 THR 211 HA 0.06 -0.04 0.30 -0.75 4.39 3.96 2qe6A1 THR 211 HB -0.01 0.06 0.18 -0.04 4.32 4.51 2qe6A1 THR 211 HG23 0.25 0.05 0.03 -0.04 1.22 1.50 2qe6A1 ARG 212 H -0.12 0.71 -0.07 -0.55 8.46 8.43 2qe6A1 ARG 212 HA -0.12 -0.11 -0.04 -0.75 4.34 3.31 2qe6A1 ARG 212 HB2 -0.45 0.09 0.04 -0.04 1.90 1.54 2qe6A1 ARG 212 HB3 -0.20 0.07 0.16 -0.04 1.80 1.79 2qe6A1 ARG 212 HG2 -0.28 -0.05 -0.05 -0.04 1.67 1.24 2qe6A1 ARG 212 HG3 -0.13 0.00 -0.33 -0.04 1.67 1.18 2qe6A1 ARG 212 HD2 -0.08 0.10 -0.25 -0.04 3.22 2.95 2qe6A1 ARG 212 HD3 -0.48 -0.13 -0.08 -0.04 3.22 2.50 2qe6A1 GLU 213 H -0.05 0.72 -0.17 -0.55 8.60 8.55 2qe6A1 GLU 213 HA -0.03 0.01 0.31 -0.75 4.29 3.83 2qe6A1 GLU 213 HB2 -0.01 0.09 0.09 -0.04 2.09 2.22 2qe6A1 GLU 213 HB3 -0.02 -0.07 0.00 -0.04 1.99 1.87 2qe6A1 GLU 213 HG2 -0.05 0.11 0.05 -0.04 2.34 2.41 2qe6A1 GLU 213 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.18 2qe6A1 ASN 214 H -0.00 0.45 -0.20 -0.55 8.53 8.23 2qe6A1 ASN 214 HA -0.02 0.11 0.70 -0.75 4.76 4.80 2qe6A1 ASN 214 HB2 0.02 0.17 0.10 -0.04 2.88 3.13 2qe6A1 ASN 214 HB3 -0.01 -0.10 0.04 -0.04 2.79 2.68 2qe6A1 ASN 214 HD21 -0.02 -0.09 -0.01 -0.04 7.03 6.87 2qe6A1 ASN 214 HD22 0.04 0.45 0.17 -0.04 7.74 8.35 2qe6A1 LEU 215 H 0.01 0.56 0.02 -0.55 8.37 8.42 2qe6A1 LEU 215 HA -0.00 0.17 0.90 -0.75 4.35 4.66 2qe6A1 LEU 215 HB2 0.05 0.19 0.13 -0.04 1.64 1.96 2qe6A1 LEU 215 HB3 -0.02 -0.15 0.15 -0.04 1.64 1.58 2qe6A1 LEU 215 HG 0.03 0.00 -0.33 -0.04 1.64 1.31 2qe6A1 LEU 215 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 2qe6A1 LEU 215 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.60 2qe6A1 GLY 216 H -0.00 0.45 0.02 -0.55 8.43 8.35 2qe6A1 GLY 216 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 2qe6A1 GLY 216 HA3 0.03 0.07 0.64 -0.51 4.01 4.24 2qe6A1 GLU 217 H 0.07 0.29 -0.29 -0.55 8.60 8.13 2qe6A1 GLU 217 HA 0.12 0.08 0.67 -0.75 4.29 4.40 2qe6A1 GLU 217 HB2 0.30 -0.04 0.01 -0.04 2.09 2.32 2qe6A1 GLU 217 HB3 0.46 -0.01 -0.05 -0.04 1.99 2.35 2qe6A1 GLU 217 HG2 0.15 -0.04 -0.46 -0.04 2.34 1.95 2qe6A1 GLU 217 HG3 0.19 0.04 -0.00 -0.04 2.34 2.53 2qe6A1 GLY 218 H -0.99 0.11 -0.09 -0.55 8.43 6.91 2qe6A1 GLY 218 HA2 -0.06 0.15 0.38 -0.51 4.01 3.97 2qe6A1 GLY 218 HA3 -0.19 0.03 0.50 -0.51 4.01 3.84 2qe6A1 TRP 219 H 0.11 0.44 0.18 -0.55 7.97 8.15 2qe6A1 TRP 219 HA 0.01 0.09 0.88 -0.75 4.62 4.85 2qe6A1 TRP 219 HB2 0.00 0.10 0.09 -0.04 3.23 3.38 2qe6A1 TRP 219 HB3 0.01 -0.02 -0.02 -0.04 3.23 3.16 2qe6A1 TRP 219 HD1 0.02 0.21 -0.44 -0.04 7.22 6.98 2qe6A1 TRP 219 HE1 0.04 0.04 -0.13 -0.04 10.20 10.11 2qe6A1 TRP 219 HE3 0.01 0.02 0.03 -0.04 7.59 7.62 2qe6A1 TRP 219 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 2qe6A1 TRP 219 HZ3 0.01 -0.01 0.03 -0.04 7.13 7.12 2qe6A1 TRP 219 HH2 0.01 -0.00 0.02 -0.04 7.19 7.18 2qe6A1 ALA 220 H 0.07 0.12 0.04 -0.55 8.40 8.07 2qe6A1 ALA 220 HA 0.04 0.25 0.53 -0.75 4.34 4.41 2qe6A1 ALA 220 HB3 0.01 0.00 -0.24 -0.04 1.41 1.15 2qe6A1 ARG 221 H 0.07 0.62 0.19 -0.55 8.46 8.78 2qe6A1 ARG 221 HA 0.07 0.08 0.79 -0.75 4.34 4.53 2qe6A1 ARG 221 HB2 0.06 0.11 0.00 -0.04 1.90 2.04 2qe6A1 ARG 221 HB3 0.05 -0.08 -0.09 -0.04 1.80 1.64 2qe6A1 ARG 221 HG2 0.07 -0.06 -0.14 -0.04 1.67 1.49 2qe6A1 ARG 221 HG3 0.11 0.08 -0.29 -0.04 1.67 1.53 2qe6A1 ARG 221 HD2 0.02 0.09 -0.15 -0.04 3.22 3.14 2qe6A1 ARG 221 HD3 0.01 -0.01 -0.22 -0.04 3.22 2.97 2qe6A1 THR 222 H 0.04 0.10 0.17 -0.55 8.28 8.05 2qe6A1 THR 222 HA 0.03 0.37 0.71 -0.75 4.39 4.75 2qe6A1 THR 222 HB 0.02 0.08 0.21 -0.04 4.32 4.59 2qe6A1 THR 222 HG23 0.03 0.04 0.13 -0.04 1.22 1.37 2qe6A1 PRO 223 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2qe6A1 PRO 223 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 2qe6A1 PRO 223 HB3 -0.05 0.17 0.05 -0.04 2.02 2.14 2qe6A1 PRO 223 HG2 -0.06 0.05 0.08 -0.04 2.03 2.06 2qe6A1 PRO 223 HG3 -0.09 0.09 0.01 -0.04 2.03 1.99 2qe6A1 PRO 223 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 2qe6A1 PRO 223 HD3 -0.00 0.28 0.18 -0.04 3.65 4.07 2qe6A1 GLU 224 H 0.01 0.09 -0.20 -0.55 8.60 7.96 2qe6A1 GLU 224 HA 0.03 0.14 0.39 -0.75 4.29 4.09 2qe6A1 GLU 224 HB2 0.02 -0.06 0.04 -0.04 2.09 2.04 2qe6A1 GLU 224 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 2qe6A1 GLU 224 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2qe6A1 GLU 224 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 2qe6A1 GLU 225 H 0.03 0.01 -0.25 -0.55 8.60 7.84 2qe6A1 GLU 225 HA 0.02 0.08 0.48 -0.75 4.29 4.12 2qe6A1 GLU 225 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 2qe6A1 GLU 225 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2qe6A1 GLU 225 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 2qe6A1 GLU 225 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2qe6A1 ILE 226 H 0.06 0.48 -0.30 -0.55 8.25 7.93 2qe6A1 ILE 226 HA 0.07 0.07 0.38 -0.75 4.18 3.94 2qe6A1 ILE 226 HB 0.09 0.07 0.04 -0.04 1.89 2.05 2qe6A1 ILE 226 HG12 0.07 -0.00 -0.12 -0.04 1.49 1.40 2qe6A1 ILE 226 HG13 0.06 -0.03 -0.17 -0.04 1.21 1.02 2qe6A1 ILE 226 HG23 0.23 0.02 -0.24 -0.04 0.93 0.90 2qe6A1 ILE 226 HD13 0.06 0.00 -0.22 -0.04 0.88 0.68 2qe6A1 GLU 227 H 0.10 0.51 -0.11 -0.55 8.60 8.56 2qe6A1 GLU 227 HA 0.28 0.05 0.25 -0.75 4.29 4.12 2qe6A1 GLU 227 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 2qe6A1 GLU 227 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 2qe6A1 GLU 227 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2qe6A1 GLU 227 HG3 0.04 0.24 0.10 -0.04 2.34 2.67 2qe6A1 ARG 228 H 0.08 0.41 -0.38 -0.55 8.46 8.02 2qe6A1 ARG 228 HA 0.07 0.03 0.35 -0.75 4.34 4.03 2qe6A1 ARG 228 HB2 0.03 0.06 0.12 -0.04 1.90 2.07 2qe6A1 ARG 228 HB3 0.02 0.17 0.05 -0.04 1.80 2.00 2qe6A1 ARG 228 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.52 2qe6A1 ARG 228 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2qe6A1 ARG 228 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 2qe6A1 ARG 228 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2qe6A1 GLN 229 H 0.05 0.50 -0.45 -0.55 8.47 8.02 2qe6A1 GLN 229 HA -0.08 -0.01 0.47 -0.75 4.36 3.99 2qe6A1 GLN 229 HB2 -0.15 0.21 0.07 -0.04 2.15 2.24 2qe6A1 GLN 229 HB3 -0.19 -0.05 0.07 -0.04 2.02 1.81 2qe6A1 GLN 229 HG2 -0.04 0.17 0.01 -0.04 2.40 2.51 2qe6A1 GLN 229 HG3 -0.07 -0.03 -0.03 -0.04 2.39 2.22 2qe6A1 GLN 229 HE21 -0.06 -0.11 -0.12 -0.04 6.97 6.64 2qe6A1 GLN 229 HE22 -0.04 0.03 -0.09 -0.04 7.69 7.55 2qe6A1 PHE 230 H 0.22 0.47 -0.43 -0.55 8.34 8.04 2qe6A1 PHE 230 HA -0.16 0.09 0.64 -0.75 4.62 4.43 2qe6A1 PHE 230 HB2 0.03 0.25 0.05 -0.04 3.15 3.44 2qe6A1 PHE 230 HB3 0.06 -0.09 -0.03 -0.04 3.06 2.96 2qe6A1 PHE 230 HD2 0.06 0.02 -0.06 -0.04 7.28 7.25 2qe6A1 PHE 230 HE2 0.09 0.09 -0.27 -0.04 7.38 7.24 2qe6A1 PHE 230 HZ 0.07 0.07 -0.14 -0.04 7.32 7.29 2qe6A1 GLY 231 H 0.03 0.43 -0.31 -0.55 8.43 8.03 2qe6A1 GLY 231 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 2qe6A1 GLY 231 HA3 -0.01 -0.05 0.26 -0.51 4.01 3.70 2qe6A1 ASP 232 H 0.13 0.08 0.13 -0.55 8.40 8.19 2qe6A1 ASP 232 HA 0.11 0.05 0.51 -0.75 4.63 4.55 2qe6A1 ASP 232 HB2 0.21 0.03 -0.04 -0.04 2.71 2.87 2qe6A1 ASP 232 HB3 0.10 -0.02 0.13 -0.04 2.70 2.87 2qe6A1 PHE 233 H 0.39 0.50 -0.31 -0.55 8.34 8.37 2qe6A1 PHE 233 HA 0.04 0.05 0.52 -0.75 4.62 4.47 2qe6A1 PHE 233 HB2 0.20 0.22 -0.02 -0.04 3.15 3.51 2qe6A1 PHE 233 HB3 0.14 -0.16 -0.37 -0.04 3.06 2.62 2qe6A1 PHE 233 HD2 0.10 -0.08 -0.24 -0.04 7.28 7.03 2qe6A1 PHE 233 HE2 0.05 0.01 -0.20 -0.04 7.38 7.20 2qe6A1 PHE 233 HZ 0.04 0.18 -0.01 -0.04 7.32 7.49 2qe6A1 GLU 234 H 0.04 0.77 0.33 -0.55 8.60 9.20 2qe6A1 GLU 234 HA 0.07 0.10 0.74 -0.75 4.29 4.44 2qe6A1 GLU 234 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 2qe6A1 GLU 234 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 2qe6A1 GLU 234 HG2 0.03 0.10 -0.24 -0.04 2.34 2.20 2qe6A1 GLU 234 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 2qe6A1 LEU 235 H 0.03 0.13 0.14 -0.55 8.37 8.12 2qe6A1 LEU 235 HA 0.00 0.12 0.47 -0.75 4.35 4.19 2qe6A1 LEU 235 HB2 -0.04 -0.09 0.12 -0.04 1.64 1.60 2qe6A1 LEU 235 HB3 -0.07 0.06 0.03 -0.04 1.64 1.61 2qe6A1 LEU 235 HG -0.12 0.08 -0.02 -0.04 1.64 1.55 2qe6A1 LEU 235 HD13 -0.11 -0.05 0.01 -0.04 0.93 0.75 2qe6A1 LEU 235 HD23 -0.77 0.01 -0.21 -0.04 0.89 -0.12 2qe6A1 VAL 236 H 0.11 0.68 0.43 -0.55 8.24 8.91 2qe6A1 VAL 236 HA 0.05 0.05 0.73 -0.75 4.13 4.20 2qe6A1 VAL 236 HB 0.05 -0.05 0.12 -0.04 2.12 2.19 2qe6A1 VAL 236 HG13 0.38 0.02 -0.06 -0.04 0.97 1.27 2qe6A1 VAL 236 HG23 -0.04 0.07 -0.08 -0.04 0.95 0.86 2qe6A1 GLU 237 H -0.06 0.09 0.15 -0.55 8.60 8.23 2qe6A1 GLU 237 HA -0.10 -0.02 0.43 -0.75 4.29 3.85 2qe6A1 GLU 237 HB2 -0.15 0.00 0.12 -0.04 2.09 2.02 2qe6A1 GLU 237 HB3 -0.16 0.03 0.01 -0.04 1.99 1.83 2qe6A1 GLU 237 HG2 -0.05 0.01 0.07 -0.04 2.34 2.34 2qe6A1 GLU 237 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 2qe6A1 PRO 238 HA -0.13 -0.05 0.31 -0.51 4.44 4.06 2qe6A1 PRO 238 HB2 -0.09 -0.01 0.10 -0.04 2.28 2.25 2qe6A1 PRO 238 HB3 -0.18 -0.03 0.11 -0.04 2.02 1.88 2qe6A1 PRO 238 HG2 -0.12 0.14 -0.12 -0.04 2.03 1.89 2qe6A1 PRO 238 HG3 -0.29 0.10 0.13 -0.04 2.03 1.94 2qe6A1 PRO 238 HD2 -1.16 0.18 0.21 -0.04 3.68 2.87 2qe6A1 PRO 238 HD3 -0.81 0.01 0.29 -0.04 3.65 3.10 2qe6A1 GLY 239 H -0.02 0.60 0.21 -0.55 8.43 8.68 2qe6A1 GLY 239 HA2 -0.03 0.02 0.27 -0.51 4.01 3.77 2qe6A1 GLY 239 HA3 -0.02 0.03 0.70 -0.51 4.01 4.20 2qe6A1 VAL 240 H -0.03 0.07 0.11 -0.55 8.24 7.84 2qe6A1 VAL 240 HA 0.05 0.49 0.77 -0.75 4.13 4.68 2qe6A1 VAL 240 HB -0.01 -0.11 0.14 -0.04 2.12 2.10 2qe6A1 VAL 240 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 2qe6A1 VAL 240 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.64 2qe6A1 VAL 241 H 0.13 0.77 0.24 -0.55 8.24 8.82 2qe6A1 VAL 241 HA -0.07 0.02 0.74 -0.75 4.13 4.06 2qe6A1 VAL 241 HB 0.07 -0.14 0.00 -0.04 2.12 2.01 2qe6A1 VAL 241 HG13 0.01 -0.03 -0.41 -0.04 0.97 0.50 2qe6A1 VAL 241 HG23 0.21 0.11 -0.34 -0.04 0.95 0.89 2qe6A1 TYR 242 H -0.06 0.02 0.09 -0.55 8.29 7.79 2qe6A1 TYR 242 HA 0.06 0.25 0.51 -0.75 4.56 4.64 2qe6A1 TYR 242 HB2 0.05 -0.11 0.15 -0.04 3.06 3.11 2qe6A1 TYR 242 HB3 0.05 0.14 0.20 -0.04 2.98 3.33 2qe6A1 TYR 242 HD2 0.03 0.07 0.03 -0.04 7.15 7.24 2qe6A1 TYR 242 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2qe6A1 THR 243 H 0.21 0.39 0.32 -0.55 8.28 8.65 2qe6A1 THR 243 HA 0.18 0.21 0.27 -0.75 4.39 4.30 2qe6A1 THR 243 HB 0.12 0.06 -0.10 -0.04 4.32 4.36 2qe6A1 THR 243 HG23 0.10 0.00 -0.26 -0.04 1.22 1.02 2qe6A1 ALA 244 H 0.13 0.07 -0.20 -0.55 8.40 7.86 2qe6A1 ALA 244 HA 0.11 0.12 0.32 -0.75 4.34 4.14 2qe6A1 ALA 244 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 2qe6A1 LEU 245 H 0.17 0.41 -0.48 -0.55 8.37 7.93 2qe6A1 LEU 245 HA 0.07 0.07 0.53 -0.75 4.35 4.26 2qe6A1 LEU 245 HB2 0.15 0.17 -0.03 -0.04 1.64 1.88 2qe6A1 LEU 245 HB3 0.07 -0.04 0.07 -0.04 1.64 1.70 2qe6A1 LEU 245 HG 0.16 -0.06 -0.09 -0.04 1.64 1.61 2qe6A1 LEU 245 HD13 0.17 -0.03 0.04 -0.04 0.93 1.08 2qe6A1 LEU 245 HD23 0.06 -0.00 -0.23 -0.04 0.89 0.68 2qe6A1 TRP 246 H 0.28 0.39 -0.38 -0.55 7.97 7.72 2qe6A1 TRP 246 HA -0.02 0.03 0.53 -0.75 4.62 4.41 2qe6A1 TRP 246 HB2 0.04 0.08 -0.01 -0.04 3.23 3.30 2qe6A1 TRP 246 HB3 0.04 0.01 0.10 -0.04 3.23 3.34 2qe6A1 TRP 246 HD1 -0.04 0.18 -0.09 -0.04 7.22 7.23 2qe6A1 TRP 246 HE1 -0.15 -0.04 -0.09 -0.04 10.20 9.88 2qe6A1 TRP 246 HE3 -0.05 0.01 -0.27 -0.04 7.59 7.24 2qe6A1 TRP 246 HZ2 -0.51 -0.03 -0.07 -0.04 7.44 6.79 2qe6A1 TRP 246 HZ3 -0.13 0.02 -0.35 -0.04 7.13 6.63 2qe6A1 TRP 246 HH2 -0.60 -0.04 -0.04 -0.04 7.19 6.46 2qe6A1 ARG 247 H -0.54 0.14 0.18 -0.55 8.46 7.68 2qe6A1 ARG 247 HA -0.31 -0.01 0.30 -0.75 4.34 3.56 2qe6A1 ARG 247 HB2 -0.62 0.05 -0.07 -0.04 1.90 1.22 2qe6A1 ARG 247 HB3 -0.37 -0.03 0.08 -0.04 1.80 1.44 2qe6A1 ARG 247 HG2 -0.82 -0.03 0.06 -0.04 1.67 0.84 2qe6A1 ARG 247 HG3 -2.40 0.01 -0.02 -0.04 1.67 -0.78 2qe6A1 ARG 247 HD2 -1.04 -0.03 -0.03 -0.04 3.22 2.09 2qe6A1 ARG 247 HD3 -0.51 -0.06 -0.00 -0.04 3.22 2.60 2qe6A1 PRO 248 HA 0.06 0.08 0.27 -0.51 4.44 4.33 2qe6A1 PRO 248 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 2qe6A1 PRO 248 HB3 0.04 0.20 0.05 -0.04 2.02 2.26 2qe6A1 PRO 248 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.92 2qe6A1 PRO 248 HG3 0.00 0.04 0.01 -0.04 2.03 2.03 2qe6A1 PRO 248 HD2 -0.10 -0.00 0.07 -0.04 3.68 3.61 2qe6A1 PRO 248 HD3 -0.06 0.25 -0.36 -0.04 3.65 3.44 2qe6A1 ASP 249 H 0.04 0.12 0.10 -0.55 8.40 8.12 2qe6A1 ASP 249 HA 0.01 0.19 0.79 -0.75 4.63 4.86 2qe6A1 ASP 249 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 2qe6A1 ASP 249 HB3 0.03 0.10 0.00 -0.04 2.70 2.79 2qe6A1 GLU 250 H 0.01 0.37 -0.31 -0.55 8.60 8.12 2qe6A1 GLU 250 HA 0.01 0.07 0.57 -0.75 4.29 4.18 2qe6A1 GLU 250 HB2 0.02 0.12 -0.25 -0.04 2.09 1.94 2qe6A1 GLU 250 HB3 0.03 -0.11 -0.27 -0.04 1.99 1.59 2qe6A1 GLU 250 HG2 0.02 0.13 -0.24 -0.04 2.34 2.21 2qe6A1 GLU 250 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2qe6A1 PRO 251 HA 0.00 0.08 0.26 -0.51 4.44 4.27 2qe6A1 PRO 251 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 2qe6A1 PRO 251 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2qe6A1 PRO 251 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 2qe6A1 PRO 251 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2qe6A1 PRO 251 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 2qe6A1 PRO 251 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 2qe6A1 VAL 252 H 0.00 0.22 0.17 -0.55 8.24 8.08 2qe6A1 VAL 252 HA 0.01 0.05 0.63 -0.75 4.13 4.07 2qe6A1 VAL 252 HB 0.02 0.14 -0.23 -0.04 2.12 2.01 2qe6A1 VAL 252 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 2qe6A1 VAL 252 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.66 2qe6A1 ASP 253 H 0.01 0.23 0.05 -0.55 8.40 8.14 2qe6A1 ASP 253 HA 0.01 0.22 0.70 -0.75 4.63 4.80 2qe6A1 ASP 253 HB2 0.00 0.04 -0.05 -0.04 2.71 2.67 2qe6A1 ASP 253 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2qe6A1 PRO 254 HA 0.05 0.11 0.31 -0.51 4.44 4.39 2qe6A1 PRO 254 HB2 0.05 0.03 0.02 -0.04 2.28 2.35 2qe6A1 PRO 254 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 2qe6A1 PRO 254 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 2qe6A1 PRO 254 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 2qe6A1 PRO 254 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 2qe6A1 PRO 254 HD3 0.01 0.30 0.19 -0.04 3.65 4.11 2qe6A1 ASP 255 H 0.01 0.05 -0.42 -0.55 8.40 7.50 2qe6A1 ASP 255 HA 0.02 0.19 0.71 -0.75 4.63 4.79 2qe6A1 ASP 255 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.64 2qe6A1 ASP 255 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2qe6A1 ASN 256 H 0.00 0.43 -0.32 -0.55 8.53 8.09 2qe6A1 ASN 256 HA -0.01 0.20 0.80 -0.75 4.76 5.00 2qe6A1 ASN 256 HB2 -0.00 -0.06 -0.10 -0.04 2.88 2.68 2qe6A1 ASN 256 HB3 -0.00 -0.01 0.14 -0.04 2.79 2.87 2qe6A1 ASN 256 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2qe6A1 ASN 256 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 2qe6A1 LEU 257 H -0.03 0.19 -0.22 -0.55 8.37 7.76 2qe6A1 LEU 257 HA -0.04 0.07 0.66 -0.75 4.35 4.29 2qe6A1 LEU 257 HB2 -0.13 0.02 -0.03 -0.04 1.64 1.46 2qe6A1 LEU 257 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.39 2qe6A1 LEU 257 HG -0.02 0.04 -0.10 -0.04 1.64 1.51 2qe6A1 LEU 257 HD13 -0.12 0.03 -0.04 -0.04 0.93 0.75 2qe6A1 LEU 257 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 2qe6A1 SER 258 H -0.05 0.08 0.13 -0.55 8.46 8.08 2qe6A1 SER 258 HA -0.04 0.21 0.63 -0.75 4.49 4.54 2qe6A1 SER 258 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 2qe6A1 SER 258 HB3 -0.03 0.10 0.11 -0.04 3.93 4.07 2qe6A1 PRO 259 HA -0.07 0.11 0.43 -0.51 4.44 4.40 2qe6A1 PRO 259 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 2qe6A1 PRO 259 HB3 -0.03 0.06 0.05 -0.04 2.02 2.05 2qe6A1 PRO 259 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2qe6A1 PRO 259 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 2qe6A1 PRO 259 HD2 -0.03 0.05 0.18 -0.04 3.68 3.85 2qe6A1 PRO 259 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 2qe6A1 GLY 260 H -0.04 0.07 -0.23 -0.55 8.43 7.68 2qe6A1 GLY 260 HA2 -0.03 0.19 0.32 -0.51 4.01 3.98 2qe6A1 GLY 260 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.77 2qe6A1 GLU 261 H -0.06 0.15 -0.40 -0.55 8.60 7.74 2qe6A1 GLU 261 HA -0.02 0.11 0.65 -0.75 4.29 4.27 2qe6A1 GLU 261 HB2 -0.09 0.05 0.07 -0.04 2.09 2.08 2qe6A1 GLU 261 HB3 -0.06 0.01 0.11 -0.04 1.99 2.01 2qe6A1 GLU 261 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2qe6A1 GLU 261 HG3 -0.02 -0.10 -0.07 -0.04 2.34 2.10 2qe6A1 GLN 262 H -0.13 0.46 -0.43 -0.55 8.47 7.83 2qe6A1 GLN 262 HA -0.70 0.21 0.92 -0.75 4.36 4.04 2qe6A1 GLN 262 HB2 -0.19 0.07 0.06 -0.04 2.15 2.06 2qe6A1 GLN 262 HB3 -0.28 -0.08 0.15 -0.04 2.02 1.77 2qe6A1 GLN 262 HG2 -1.10 0.01 -0.07 -0.04 2.40 1.20 2qe6A1 GLN 262 HG3 -0.41 -0.03 -0.42 -0.04 2.39 1.48 2qe6A1 GLN 262 HE21 -0.09 -0.03 -0.21 -0.04 6.97 6.60 2qe6A1 GLN 262 HE22 -0.13 0.14 -0.58 -0.04 7.69 7.07 2qe6A1 LEU 263 H -0.01 0.19 -0.19 -0.55 8.37 7.81 2qe6A1 LEU 263 HA 0.03 0.11 0.69 -0.75 4.35 4.42 2qe6A1 LEU 263 HB2 0.00 0.10 0.09 -0.04 1.64 1.79 2qe6A1 LEU 263 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.55 2qe6A1 LEU 263 HG -0.02 0.10 -0.10 -0.04 1.64 1.58 2qe6A1 LEU 263 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 2qe6A1 LEU 263 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2qe6A1 GLY 264 H 0.11 0.14 -0.10 -0.55 8.43 8.02 2qe6A1 GLY 264 HA2 0.06 0.33 0.89 -0.51 4.01 4.78 2qe6A1 GLY 264 HA3 0.07 0.03 0.13 -0.51 4.01 3.73 2qe6A1 ALA 266 HA 0.09 -0.07 0.32 -0.75 4.34 3.92 2qe6A1 ALA 266 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 2qe6A1 GLY 267 H 0.18 0.28 0.19 -0.55 8.43 8.53 2qe6A1 GLY 267 HA2 0.05 0.26 0.48 -0.51 4.01 4.29 2qe6A1 GLY 267 HA3 -0.11 -0.05 0.23 -0.51 4.01 3.57 2qe6A1 ILE 268 H 0.10 0.28 0.14 -0.55 8.25 8.22 2qe6A1 ILE 268 HA 0.33 0.39 0.93 -0.75 4.18 5.08 2qe6A1 ILE 268 HB 0.17 -0.04 0.10 -0.04 1.89 2.08 2qe6A1 ILE 268 HG12 -0.34 0.04 0.06 -0.04 1.49 1.20 2qe6A1 ILE 268 HG13 -0.84 -0.06 -0.31 -0.04 1.21 -0.04 2qe6A1 ILE 268 HG23 0.34 -0.00 -0.18 -0.04 0.93 1.04 2qe6A1 ILE 268 HD13 -0.81 -0.01 -0.06 -0.04 0.88 -0.04 2qe6A1 GLY 269 H 0.50 0.67 0.29 -0.55 8.43 9.35 2qe6A1 GLY 269 HA2 0.20 0.16 0.75 -0.51 4.01 4.61 2qe6A1 GLY 269 HA3 0.39 0.02 0.08 -0.51 4.01 4.00 2qe6A1 ARG 270 H 0.11 0.63 0.19 -0.55 8.46 8.84 2qe6A1 ARG 270 HA -0.43 0.36 1.00 -0.75 4.34 4.51 2qe6A1 ARG 270 HB2 -0.13 -0.03 -0.02 -0.04 1.90 1.68 2qe6A1 ARG 270 HB3 -0.10 -0.06 0.12 -0.04 1.80 1.72 2qe6A1 ARG 270 HG2 -0.37 0.04 -0.21 -0.04 1.67 1.10 2qe6A1 ARG 270 HG3 -1.00 0.18 -0.07 -0.04 1.67 0.74 2qe6A1 ARG 270 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 2qe6A1 ARG 270 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.12 2qe6A1 LYS 271 H -0.66 0.74 0.25 -0.55 8.42 8.19 2qe6A1 LYS 271 HA -1.01 0.02 0.66 -0.75 4.32 3.24 2qe6A1 LYS 271 HB2 -1.34 0.04 -0.01 -0.04 1.87 0.53 2qe6A1 LYS 271 HB3 -0.45 -0.12 0.12 -0.04 1.79 1.30 2qe6A1 LYS 271 HG2 -0.25 0.03 -0.24 -0.04 1.46 0.96 2qe6A1 LYS 271 HG3 -0.44 -0.08 -0.01 -0.04 1.46 0.89 2qe6A1 LYS 271 HD2 0.03 0.02 -0.11 -0.04 1.69 1.60 2qe6A1 LYS 271 HD3 -0.07 0.08 -0.56 -0.04 1.68 1.09 2qe6A1 LYS 271 HE2 0.00 -0.11 -0.07 -0.04 2.99 2.77 2qe6A1 LYS 271 HE3 0.14 -0.17 -0.07 -0.04 2.99 2.84 2qe6A1 LYS 272 H -0.21 0.16 0.20 -0.55 8.42 8.01 2qe6A1 LYS 272 HA -0.13 0.06 0.64 -0.75 4.32 4.13 2qe6A1 LYS 272 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.87 2qe6A1 LYS 272 HB3 -0.05 0.12 0.07 -0.04 1.79 1.88 2qe6A1 LYS 272 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.31 2qe6A1 LYS 272 HG3 -0.07 0.07 0.10 -0.04 1.46 1.53 2qe6A1 LYS 272 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2qe6A1 LYS 272 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 2qe6A1 LYS 272 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 2qe6A1 LYS 272 HE3 -0.00 0.03 0.05 -0.04 2.99 3.03 2qe6A1 ALA 273 H -0.07 0.10 0.09 -0.55 8.40 7.97 2qe6A1 ALA 273 HA -0.05 0.18 0.48 -0.75 4.34 4.20 2qe6A1 ALA 273 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44