============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 3 1.040 28.982 21.945 40.249 -99.200 -91.000 TRP6 3 1.020 28.628 19.621 40.291 -99.200 -91.000 PHE 6 1.000 35.364 16.079 31.860 -99.200 -91.000 PHE 15 1.000 20.699 14.855 33.591 -99.200 -91.000 TYR 20 0.840 15.464 15.374 30.524 -99.200 -91.000 TYR 35 0.840 18.982 -2.472 43.312 -99.200 -91.000 TRP 37 1.040 14.461 -3.198 48.496 -99.200 -91.000 TRP6 37 1.020 15.851 -4.902 47.667 -99.200 -91.000 TYR 41 0.840 9.829 3.253 49.907 -99.200 -91.000 PHE 42 1.000 7.794 4.735 43.112 -99.200 -91.000 PHE 45 1.000 3.972 4.340 39.856 -99.200 -91.000 TYR 49 0.840 0.033 -10.250 39.683 -99.200 -91.000 HIS 63 0.900 7.789 8.895 40.295 -99.200 -91.000 HIS 69 0.900 10.670 16.581 32.207 -99.200 -91.000 TYR 85 0.840 16.782 18.049 43.588 -99.200 -91.000 HIS 92 0.900 11.334 12.340 46.912 -99.200 -91.000 HIS 97 0.900 8.663 9.167 57.363 -99.200 -91.000 PHE 103 1.000 16.328 9.555 48.612 -99.200 -91.000 PHE 122 1.000 28.663 6.955 32.182 -99.200 -91.000 PHE 130 1.000 24.838 10.417 35.283 -99.200 -91.000 PHE 133 1.000 23.245 16.102 38.377 -99.200 -91.000 TYR 145 0.840 19.176 14.871 60.162 -99.200 -91.000 HIS 146 0.900 23.827 19.581 59.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xq5B1 VAL 1 HA -0.30 -0.08 0.19 -0.75 4.13 3.19 1xq5B1 VAL 1 HB -0.39 -0.01 0.04 -0.04 2.12 1.72 1xq5B1 VAL 1 HG13 -0.40 -0.02 -0.01 -0.04 0.97 0.50 1xq5B1 VAL 1 HG23 -1.18 -0.01 -0.15 -0.04 0.95 -0.43 1xq5B1 VAL 2 H -0.30 0.12 0.08 -0.55 8.24 7.59 1xq5B1 VAL 2 HA -0.14 0.22 0.93 -0.75 4.13 4.38 1xq5B1 VAL 2 HB -0.03 0.03 0.08 -0.04 2.12 2.16 1xq5B1 VAL 2 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 1xq5B1 VAL 2 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 1xq5B1 TRP 3 H 0.15 0.23 0.06 -0.55 7.97 7.87 1xq5B1 TRP 3 HA 0.04 0.08 0.68 -0.75 4.62 4.66 1xq5B1 TRP 3 HB2 0.02 -0.01 0.07 -0.04 3.23 3.28 1xq5B1 TRP 3 HB3 0.03 -0.01 -0.03 -0.04 3.23 3.18 1xq5B1 TRP 3 HD1 0.01 -0.02 -0.09 -0.04 7.22 7.09 1xq5B1 TRP 3 HE1 0.02 0.59 -0.01 -0.04 10.20 10.75 1xq5B1 TRP 3 HE3 0.06 -0.11 -0.04 -0.04 7.59 7.46 1xq5B1 TRP 3 HZ2 0.05 0.06 0.02 -0.04 7.44 7.54 1xq5B1 TRP 3 HZ3 0.11 -0.02 -0.09 -0.04 7.13 7.09 1xq5B1 TRP 3 HH2 0.13 -0.02 -0.05 -0.04 7.19 7.21 1xq5B1 THR 4 H 0.26 0.11 0.17 -0.55 8.28 8.28 1xq5B1 THR 4 HA 0.14 0.20 0.62 -0.75 4.39 4.59 1xq5B1 THR 4 HB 0.14 -0.05 0.17 -0.04 4.32 4.54 1xq5B1 THR 4 HG23 0.11 0.06 0.06 -0.04 1.22 1.41 1xq5B1 ASP 5 H 0.11 0.19 0.17 -0.55 8.40 8.33 1xq5B1 ASP 5 HA 0.07 0.16 0.47 -0.75 4.63 4.58 1xq5B1 ASP 5 HB2 0.09 -0.02 0.17 -0.04 2.71 2.90 1xq5B1 ASP 5 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 1xq5B1 PHE 6 H 0.24 0.10 -0.04 -0.55 8.34 8.09 1xq5B1 PHE 6 HA 0.02 0.12 0.41 -0.75 4.62 4.41 1xq5B1 PHE 6 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1xq5B1 PHE 6 HB3 0.04 -0.06 0.06 -0.04 3.06 3.07 1xq5B1 PHE 6 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.17 1xq5B1 PHE 6 HE2 0.01 0.10 -0.10 -0.04 7.38 7.35 1xq5B1 PHE 6 HZ -0.02 -0.07 -0.21 -0.04 7.32 6.98 1xq5B1 GLU 7 H 0.24 0.01 -0.33 -0.55 8.60 7.97 1xq5B1 GLU 7 HA -0.07 0.06 0.49 -0.75 4.29 4.02 1xq5B1 GLU 7 HB2 0.32 0.06 0.12 -0.04 2.09 2.56 1xq5B1 GLU 7 HB3 0.38 0.09 -0.02 -0.04 1.99 2.40 1xq5B1 GLU 7 HG2 0.31 0.04 0.07 -0.04 2.34 2.71 1xq5B1 GLU 7 HG3 0.36 -0.08 0.03 -0.04 2.34 2.61 1xq5B1 ARG 8 H 0.00 0.46 -0.12 -0.55 8.46 8.25 1xq5B1 ARG 8 HA -0.36 0.06 0.48 -0.75 4.34 3.77 1xq5B1 ARG 8 HB2 -0.05 0.07 0.16 -0.04 1.90 2.03 1xq5B1 ARG 8 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.61 1xq5B1 ARG 8 HG2 -0.32 -0.00 0.02 -0.04 1.67 1.33 1xq5B1 ARG 8 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 1xq5B1 ARG 8 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1xq5B1 ARG 8 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 1xq5B1 ALA 9 H -0.11 0.52 -0.10 -0.55 8.40 8.17 1xq5B1 ALA 9 HA -0.10 0.05 0.41 -0.75 4.34 3.95 1xq5B1 ALA 9 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1xq5B1 THR 10 H -0.34 0.56 -0.16 -0.55 8.28 7.78 1xq5B1 THR 10 HA -0.24 0.02 0.41 -0.75 4.39 3.82 1xq5B1 THR 10 HB -0.42 0.06 0.20 -0.04 4.32 4.12 1xq5B1 THR 10 HG23 -0.17 -0.02 -0.05 -0.04 1.22 0.93 1xq5B1 ILE 11 H -0.20 0.58 -0.12 -0.55 8.25 7.97 1xq5B1 ILE 11 HA -0.01 -0.00 0.38 -0.75 4.18 3.79 1xq5B1 ILE 11 HB -0.36 0.09 0.16 -0.04 1.89 1.74 1xq5B1 ILE 11 HG12 -0.19 0.26 0.09 -0.04 1.49 1.61 1xq5B1 ILE 11 HG13 -0.39 -0.03 0.01 -0.04 1.21 0.76 1xq5B1 ILE 11 HG23 -0.61 -0.00 -0.15 -0.04 0.93 0.12 1xq5B1 ILE 11 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 1xq5B1 ALA 12 H -0.16 0.57 -0.09 -0.55 8.40 8.17 1xq5B1 ALA 12 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1xq5B1 ALA 12 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 1xq5B1 ASP 13 H -0.07 0.49 -0.31 -0.55 8.40 7.95 1xq5B1 ASP 13 HA -0.03 -0.01 0.29 -0.75 4.63 4.13 1xq5B1 ASP 13 HB2 -0.07 0.06 0.12 -0.04 2.71 2.78 1xq5B1 ASP 13 HB3 -0.08 0.10 0.20 -0.04 2.70 2.88 1xq5B1 ILE 14 H -0.04 0.64 -0.04 -0.55 8.25 8.26 1xq5B1 ILE 14 HA -0.10 0.01 0.56 -0.75 4.18 3.89 1xq5B1 ILE 14 HB -0.03 0.09 0.18 -0.04 1.89 2.09 1xq5B1 ILE 14 HG12 -0.11 -0.05 -0.01 -0.04 1.49 1.28 1xq5B1 ILE 14 HG13 -0.06 0.10 0.05 -0.04 1.21 1.26 1xq5B1 ILE 14 HG23 -0.49 -0.02 -0.16 -0.04 0.93 0.22 1xq5B1 ILE 14 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 1xq5B1 PHE 15 H 0.21 0.58 -0.09 -0.55 8.34 8.49 1xq5B1 PHE 15 HA 0.10 -0.03 0.31 -0.75 4.62 4.23 1xq5B1 PHE 15 HB2 -0.03 0.12 0.14 -0.04 3.15 3.34 1xq5B1 PHE 15 HB3 0.16 -0.03 0.03 -0.04 3.06 3.18 1xq5B1 PHE 15 HD2 -0.13 0.15 0.03 -0.04 7.28 7.29 1xq5B1 PHE 15 HE2 -0.22 -0.02 -0.04 -0.04 7.38 7.06 1xq5B1 PHE 15 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.40 1xq5B1 SER 16 H 0.08 0.50 -0.21 -0.55 8.46 8.28 1xq5B1 SER 16 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 1xq5B1 SER 16 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.88 1xq5B1 SER 16 HB3 0.01 0.10 0.09 -0.04 3.93 4.09 1xq5B1 LYS 17 H -0.03 0.50 -0.38 -0.55 8.42 7.96 1xq5B1 LYS 17 HA -0.04 0.07 0.68 -0.75 4.32 4.28 1xq5B1 LYS 17 HB2 -0.07 0.17 0.17 -0.04 1.87 2.10 1xq5B1 LYS 17 HB3 -0.07 -0.09 0.01 -0.04 1.79 1.60 1xq5B1 LYS 17 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.34 1xq5B1 LYS 17 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.34 1xq5B1 LYS 17 HD2 -0.04 0.29 0.01 -0.04 1.69 1.91 1xq5B1 LYS 17 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.49 1xq5B1 LYS 17 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.85 1xq5B1 LYS 17 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1xq5B1 LEU 18 H -0.01 0.37 -0.13 -0.55 8.37 8.05 1xq5B1 LEU 18 HA -0.04 0.05 0.62 -0.75 4.35 4.22 1xq5B1 LEU 18 HB2 0.17 0.04 0.02 -0.04 1.64 1.83 1xq5B1 LEU 18 HB3 0.02 -0.07 -0.15 -0.04 1.64 1.40 1xq5B1 LEU 18 HG -0.20 0.30 -0.06 -0.04 1.64 1.64 1xq5B1 LEU 18 HD13 -0.53 -0.03 -0.12 -0.04 0.93 0.21 1xq5B1 LEU 18 HD23 -0.19 -0.02 -0.14 -0.04 0.89 0.51 1xq5B1 ASP 19 H -0.02 0.17 0.15 -0.55 8.40 8.16 1xq5B1 ASP 19 HA -0.07 0.14 0.58 -0.75 4.63 4.53 1xq5B1 ASP 19 HB2 -0.03 0.16 0.14 -0.04 2.71 2.94 1xq5B1 ASP 19 HB3 -0.01 -0.09 0.21 -0.04 2.70 2.78 1xq5B1 TYR 20 H -0.06 0.25 0.15 -0.55 8.29 8.07 1xq5B1 TYR 20 HA -0.04 0.09 0.17 -0.75 4.56 4.02 1xq5B1 TYR 20 HB2 -0.14 -0.03 0.13 -0.04 3.06 2.98 1xq5B1 TYR 20 HB3 -0.20 0.04 0.03 -0.04 2.98 2.81 1xq5B1 TYR 20 HD2 -0.55 -0.08 -0.18 -0.04 7.15 6.31 1xq5B1 TYR 20 HE2 0.05 0.05 0.02 -0.04 6.85 6.93 1xq5B1 GLU 21 H 0.09 0.08 -0.11 -0.55 8.60 8.11 1xq5B1 GLU 21 HA 0.07 0.11 0.40 -0.75 4.29 4.12 1xq5B1 GLU 21 HB2 0.08 0.02 0.09 -0.04 2.09 2.24 1xq5B1 GLU 21 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 1xq5B1 GLU 21 HG2 0.02 0.02 -0.16 -0.04 2.34 2.18 1xq5B1 GLU 21 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1xq5B1 ALA 22 H 0.02 0.06 -0.15 -0.55 8.40 7.79 1xq5B1 ALA 22 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1xq5B1 ALA 22 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1xq5B1 VAL 23 H 0.02 0.61 -0.11 -0.55 8.24 8.21 1xq5B1 VAL 23 HA -0.02 0.06 0.47 -0.75 4.13 3.88 1xq5B1 VAL 23 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 1xq5B1 VAL 23 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.74 1xq5B1 VAL 23 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1xq5B1 GLY 24 H 0.03 0.63 -0.19 -0.55 8.43 8.35 1xq5B1 GLY 24 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1xq5B1 GLY 24 HA3 0.00 0.24 0.04 -0.51 4.01 3.78 1xq5B1 GLY 25 H 0.00 0.50 -0.27 -0.55 8.43 8.11 1xq5B1 GLY 25 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 1xq5B1 GLY 25 HA3 -0.02 0.09 0.32 -0.51 4.01 3.90 1xq5B1 ALA 26 H -0.01 0.40 -0.30 -0.55 8.40 7.94 1xq5B1 ALA 26 HA -0.02 0.03 0.36 -0.75 4.34 3.95 1xq5B1 ALA 26 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1xq5B1 THR 27 H -0.01 0.68 -0.14 -0.55 8.28 8.27 1xq5B1 THR 27 HA 0.01 -0.01 0.37 -0.75 4.39 4.00 1xq5B1 THR 27 HB 0.01 0.10 0.17 -0.04 4.32 4.56 1xq5B1 THR 27 HG23 0.05 -0.04 -0.16 -0.04 1.22 1.03 1xq5B1 LEU 28 H -0.00 0.71 -0.09 -0.55 8.37 8.44 1xq5B1 LEU 28 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 1xq5B1 LEU 28 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.68 1xq5B1 LEU 28 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 1xq5B1 LEU 28 HG -0.09 -0.01 -0.15 -0.04 1.64 1.35 1xq5B1 LEU 28 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 1xq5B1 LEU 28 HD23 0.03 0.04 -0.09 -0.04 0.89 0.83 1xq5B1 ALA 29 H -0.02 0.58 -0.20 -0.55 8.40 8.21 1xq5B1 ALA 29 HA -0.02 -0.02 0.22 -0.75 4.34 3.77 1xq5B1 ALA 29 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1xq5B1 ARG 30 H -0.02 0.60 -0.23 -0.55 8.46 8.26 1xq5B1 ARG 30 HA -0.05 -0.04 0.35 -0.75 4.34 3.85 1xq5B1 ARG 30 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1xq5B1 ARG 30 HB3 -0.01 0.14 0.17 -0.04 1.80 2.06 1xq5B1 ARG 30 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.60 1xq5B1 ARG 30 HG3 -0.06 -0.06 -0.16 -0.04 1.67 1.35 1xq5B1 ARG 30 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1xq5B1 ARG 30 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.12 1xq5B1 CYS 31 H 0.01 0.65 -0.09 -0.55 8.50 8.52 1xq5B1 CYS 31 HA 0.09 -0.03 0.45 -0.75 4.58 4.34 1xq5B1 CYS 31 HB2 0.09 0.03 0.09 -0.04 2.97 3.14 1xq5B1 CYS 31 HB3 0.06 0.11 0.09 -0.04 2.97 3.18 1xq5B1 LEU 32 H -0.01 0.66 -0.16 -0.55 8.37 8.32 1xq5B1 LEU 32 HA -0.02 -0.00 0.31 -0.75 4.35 3.89 1xq5B1 LEU 32 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 1xq5B1 LEU 32 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1xq5B1 LEU 32 HG -0.02 0.21 -0.02 -0.04 1.64 1.76 1xq5B1 LEU 32 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xq5B1 LEU 32 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.72 1xq5B1 ILE 33 H -0.07 0.34 -0.44 -0.55 8.25 7.54 1xq5B1 ILE 33 HA -0.05 0.07 0.66 -0.75 4.18 4.11 1xq5B1 ILE 33 HB -0.07 0.11 0.18 -0.04 1.89 2.07 1xq5B1 ILE 33 HG12 -0.02 -0.09 0.02 -0.04 1.49 1.36 1xq5B1 ILE 33 HG13 -0.03 0.11 -0.08 -0.04 1.21 1.18 1xq5B1 ILE 33 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1xq5B1 ILE 33 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1xq5B1 VAL 34 H -0.19 0.67 0.11 -0.55 8.24 8.29 1xq5B1 VAL 34 HA -0.26 0.03 0.35 -0.75 4.13 3.50 1xq5B1 VAL 34 HB -0.61 0.06 0.08 -0.04 2.12 1.61 1xq5B1 VAL 34 HG13 -0.84 -0.03 -0.04 -0.04 0.97 0.02 1xq5B1 VAL 34 HG23 -0.19 0.01 0.05 -0.04 0.95 0.78 1xq5B1 TYR 35 H -0.29 0.51 -0.26 -0.55 8.29 7.69 1xq5B1 TYR 35 HA -1.07 0.13 0.77 -0.75 4.56 3.64 1xq5B1 TYR 35 HB2 -0.48 0.11 0.19 -0.04 3.06 2.84 1xq5B1 TYR 35 HB3 -1.23 -0.11 0.12 -0.04 2.98 1.72 1xq5B1 TYR 35 HD2 -0.14 0.02 0.01 -0.04 7.15 7.00 1xq5B1 TYR 35 HE2 0.06 0.01 -0.03 -0.04 6.85 6.86 1xq5B1 PRO 36 HA -0.09 0.34 0.24 -0.51 4.44 4.42 1xq5B1 PRO 36 HB2 0.09 -0.05 0.03 -0.04 2.28 2.31 1xq5B1 PRO 36 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 1xq5B1 PRO 36 HG2 0.07 -0.04 0.03 -0.04 2.03 2.05 1xq5B1 PRO 36 HG3 -0.04 0.30 0.01 -0.04 2.03 2.26 1xq5B1 PRO 36 HD2 -0.10 0.02 0.03 -0.04 3.68 3.59 1xq5B1 PRO 36 HD3 -0.24 0.29 -0.69 -0.04 3.65 2.97 1xq5B1 TRP 37 H -0.17 0.13 -0.38 -0.55 7.97 7.01 1xq5B1 TRP 37 HA 0.04 0.09 0.38 -0.75 4.62 4.38 1xq5B1 TRP 37 HB2 0.04 0.01 0.09 -0.04 3.23 3.32 1xq5B1 TRP 37 HB3 0.05 0.01 0.07 -0.04 3.23 3.32 1xq5B1 TRP 37 HD1 0.11 -0.01 -0.20 -0.04 7.22 7.08 1xq5B1 TRP 37 HE1 0.01 -0.04 -0.06 -0.04 10.20 10.07 1xq5B1 TRP 37 HE3 0.08 -0.01 -0.01 -0.04 7.59 7.61 1xq5B1 TRP 37 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.42 1xq5B1 TRP 37 HZ3 0.11 0.04 0.03 -0.04 7.13 7.27 1xq5B1 TRP 37 HH2 0.23 0.03 0.04 -0.04 7.19 7.45 1xq5B1 THR 38 H -0.23 0.54 -0.39 -0.55 8.28 7.65 1xq5B1 THR 38 HA 0.36 0.01 0.41 -0.75 4.39 4.41 1xq5B1 THR 38 HB -0.31 0.33 0.15 -0.04 4.32 4.45 1xq5B1 THR 38 HG23 0.05 -0.02 -0.25 -0.04 1.22 0.96 1xq5B1 GLN 39 H 0.08 0.46 -0.26 -0.55 8.47 8.20 1xq5B1 GLN 39 HA 0.23 0.00 0.30 -0.75 4.36 4.14 1xq5B1 GLN 39 HB2 0.07 0.17 0.15 -0.04 2.15 2.51 1xq5B1 GLN 39 HB3 0.07 -0.06 -0.01 -0.04 2.02 1.98 1xq5B1 GLN 39 HG2 0.08 -0.09 0.04 -0.04 2.40 2.39 1xq5B1 GLN 39 HG3 0.05 0.00 0.15 -0.04 2.39 2.55 1xq5B1 GLN 39 HE21 0.03 -0.07 0.07 -0.04 6.97 6.95 1xq5B1 GLN 39 HE22 0.00 0.63 0.24 -0.04 7.69 8.52 1xq5B1 ARG 40 H 0.04 0.34 -0.54 -0.55 8.46 7.74 1xq5B1 ARG 40 HA -0.06 0.01 0.11 -0.75 4.34 3.65 1xq5B1 ARG 40 HB2 -0.16 -0.04 0.08 -0.04 1.90 1.74 1xq5B1 ARG 40 HB3 -0.08 0.04 0.11 -0.04 1.80 1.82 1xq5B1 ARG 40 HG2 -0.61 0.11 0.05 -0.04 1.67 1.18 1xq5B1 ARG 40 HG3 -0.87 0.07 -0.46 -0.04 1.67 0.37 1xq5B1 ARG 40 HD2 -0.21 -0.05 0.02 -0.04 3.22 2.94 1xq5B1 ARG 40 HD3 -0.50 -0.00 0.00 -0.04 3.22 2.67 1xq5B1 TYR 41 H -0.05 0.34 -0.30 -0.55 8.29 7.73 1xq5B1 TYR 41 HA -0.21 0.10 0.49 -0.75 4.56 4.18 1xq5B1 TYR 41 HB2 -0.49 0.10 0.05 -0.04 3.06 2.68 1xq5B1 TYR 41 HB3 -0.54 -0.02 0.06 -0.04 2.98 2.44 1xq5B1 TYR 41 HD2 -0.06 0.12 0.07 -0.04 7.15 7.24 1xq5B1 TYR 41 HE2 0.04 0.14 0.02 -0.04 6.85 7.00 1xq5B1 PHE 42 H 0.05 0.53 -0.39 -0.55 8.34 7.98 1xq5B1 PHE 42 HA -0.41 0.15 0.78 -0.75 4.62 4.38 1xq5B1 PHE 42 HB2 -0.33 0.07 0.07 -0.04 3.15 2.92 1xq5B1 PHE 42 HB3 -1.68 -0.08 0.03 -0.04 3.06 1.29 1xq5B1 PHE 42 HD2 -0.47 0.07 -0.09 -0.04 7.28 6.75 1xq5B1 PHE 42 HE2 -0.16 -0.01 -0.10 -0.04 7.38 7.07 1xq5B1 PHE 42 HZ 0.20 -0.03 -0.10 -0.04 7.32 7.35 1xq5B1 GLY 43 H -0.11 0.34 -0.35 -0.55 8.43 7.76 1xq5B1 GLY 43 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 1xq5B1 GLY 43 HA3 -0.05 0.06 0.28 -0.51 4.01 3.79 1xq5B1 ASN 44 H -0.06 0.10 -0.54 -0.55 8.53 7.48 1xq5B1 ASN 44 HA 0.05 0.15 0.74 -0.75 4.76 4.94 1xq5B1 ASN 44 HB2 0.01 0.02 0.10 -0.04 2.88 2.96 1xq5B1 ASN 44 HB3 0.05 -0.00 0.10 -0.04 2.79 2.90 1xq5B1 ASN 44 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 1xq5B1 ASN 44 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1xq5B1 PHE 45 H 0.18 0.21 -0.22 -0.55 8.34 7.96 1xq5B1 PHE 45 HA 0.03 0.14 0.85 -0.75 4.62 4.88 1xq5B1 PHE 45 HB2 0.06 0.31 0.00 -0.04 3.15 3.48 1xq5B1 PHE 45 HB3 0.01 -0.09 -0.15 -0.04 3.06 2.79 1xq5B1 PHE 45 HD2 -0.02 0.12 -0.07 -0.04 7.28 7.27 1xq5B1 PHE 45 HE2 -0.23 0.00 -0.07 -0.04 7.38 7.04 1xq5B1 PHE 45 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.20 1xq5B1 GLY 46 H 0.15 0.23 -0.02 -0.55 8.43 8.24 1xq5B1 GLY 46 HA2 0.04 0.05 0.26 -0.51 4.01 3.86 1xq5B1 GLY 46 HA3 0.04 0.05 0.68 -0.51 4.01 4.27 1xq5B1 ASN 47 H 0.02 0.18 0.06 -0.55 8.53 8.24 1xq5B1 ASN 47 HA -0.10 0.10 0.59 -0.75 4.76 4.60 1xq5B1 ASN 47 HB2 0.04 0.09 0.11 -0.04 2.88 3.08 1xq5B1 ASN 47 HB3 0.07 -0.09 -0.04 -0.04 2.79 2.68 1xq5B1 ASN 47 HD21 0.20 0.04 0.01 -0.04 7.03 7.24 1xq5B1 ASN 47 HD22 0.11 -0.01 0.02 -0.04 7.74 7.82 1xq5B1 LEU 48 H -0.24 0.21 0.21 -0.55 8.37 8.00 1xq5B1 LEU 48 HA -0.01 0.21 0.71 -0.75 4.35 4.50 1xq5B1 LEU 48 HB2 -0.04 0.03 0.19 -0.04 1.64 1.78 1xq5B1 LEU 48 HB3 -0.06 0.06 0.08 -0.04 1.64 1.68 1xq5B1 LEU 48 HG -0.31 -0.04 -0.05 -0.04 1.64 1.20 1xq5B1 LEU 48 HD13 -0.06 0.00 0.02 -0.04 0.93 0.86 1xq5B1 LEU 48 HD23 -0.23 -0.01 0.10 -0.04 0.89 0.71 1xq5B1 TYR 49 H -0.00 -0.12 -0.60 -0.55 8.29 7.02 1xq5B1 TYR 49 HA 0.02 0.19 0.48 -0.75 4.56 4.50 1xq5B1 TYR 49 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 1xq5B1 TYR 49 HB3 0.01 -0.22 0.22 -0.04 2.98 2.95 1xq5B1 TYR 49 HD2 0.02 0.04 -0.01 -0.04 7.15 7.15 1xq5B1 TYR 49 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1xq5B1 ASN 50 H 0.17 0.05 0.11 -0.55 8.53 8.31 1xq5B1 ASN 50 HA 0.06 0.17 0.25 -0.75 4.76 4.49 1xq5B1 ASN 50 HB2 0.03 0.07 0.17 -0.04 2.88 3.12 1xq5B1 ASN 50 HB3 0.03 -0.20 0.08 -0.04 2.79 2.67 1xq5B1 ASN 50 HD21 -0.00 0.07 0.05 -0.04 7.03 7.11 1xq5B1 ASN 50 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 1xq5B1 ALA 51 H 0.02 0.19 0.18 -0.55 8.40 8.24 1xq5B1 ALA 51 HA 0.01 0.21 0.60 -0.75 4.34 4.40 1xq5B1 ALA 51 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1xq5B1 ALA 52 H 0.02 0.05 -0.17 -0.55 8.40 7.74 1xq5B1 ALA 52 HA 0.00 0.14 0.43 -0.75 4.34 4.16 1xq5B1 ALA 52 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1xq5B1 ALA 53 H 0.04 0.11 -0.39 -0.55 8.40 7.62 1xq5B1 ALA 53 HA 0.03 0.09 0.46 -0.75 4.34 4.17 1xq5B1 ALA 53 HB3 0.08 0.04 -0.04 -0.04 1.41 1.45 1xq5B1 ILE 54 H 0.02 0.30 -0.29 -0.55 8.25 7.74 1xq5B1 ILE 54 HA 0.00 0.05 0.52 -0.75 4.18 4.00 1xq5B1 ILE 54 HB 0.00 0.04 0.14 -0.04 1.89 2.04 1xq5B1 ILE 54 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 1xq5B1 ILE 54 HG13 0.03 0.20 -0.03 -0.04 1.21 1.37 1xq5B1 ILE 54 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1xq5B1 ILE 54 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1xq5B1 MET 55 H -0.00 0.56 -0.06 -0.55 8.47 8.41 1xq5B1 MET 55 HA -0.02 0.04 0.34 -0.75 4.52 4.12 1xq5B1 MET 55 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1xq5B1 MET 55 HB3 -0.01 -0.03 0.00 -0.04 2.03 1.95 1xq5B1 MET 55 HG2 -0.01 0.53 0.14 -0.04 2.63 3.25 1xq5B1 MET 55 HG3 -0.01 -0.11 -0.07 -0.04 2.56 2.33 1xq5B1 MET 55 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1xq5B1 GLY 56 H -0.01 0.29 -0.42 -0.55 8.43 7.75 1xq5B1 GLY 56 HA2 -0.02 0.11 0.61 -0.51 4.01 4.19 1xq5B1 GLY 56 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.74 1xq5B1 ASN 57 H -0.04 0.36 -0.47 -0.55 8.53 7.84 1xq5B1 ASN 57 HA -0.05 0.07 0.40 -0.75 4.76 4.42 1xq5B1 ASN 57 HB2 -0.04 0.36 0.27 -0.04 2.88 3.43 1xq5B1 ASN 57 HB3 -0.11 -0.07 0.19 -0.04 2.79 2.75 1xq5B1 ASN 57 HD21 0.00 -0.04 -0.13 -0.04 7.03 6.82 1xq5B1 ASN 57 HD22 -0.00 0.10 0.03 -0.04 7.74 7.83 1xq5B1 PRO 58 HA -0.07 0.12 0.54 -0.51 4.44 4.52 1xq5B1 PRO 58 HB2 -0.05 0.01 -0.00 -0.04 2.28 2.20 1xq5B1 PRO 58 HB3 -0.04 0.07 0.14 -0.04 2.02 2.15 1xq5B1 PRO 58 HG2 -0.06 0.00 0.15 -0.04 2.03 2.08 1xq5B1 PRO 58 HG3 -0.03 0.06 0.13 -0.04 2.03 2.15 1xq5B1 PRO 58 HD2 -0.06 0.05 0.29 -0.04 3.68 3.92 1xq5B1 PRO 58 HD3 -0.04 0.31 0.31 -0.04 3.65 4.19 1xq5B1 MET 59 H -0.19 0.21 -0.01 -0.55 8.47 7.93 1xq5B1 MET 59 HA -0.20 0.08 0.49 -0.75 4.52 4.12 1xq5B1 MET 59 HB2 -0.58 -0.01 0.08 -0.04 2.15 1.59 1xq5B1 MET 59 HB3 -0.64 0.04 0.03 -0.04 2.03 1.42 1xq5B1 MET 59 HG2 -0.09 -0.10 0.12 -0.04 2.63 2.52 1xq5B1 MET 59 HG3 -0.02 0.30 0.18 -0.04 2.56 2.98 1xq5B1 MET 59 HE3 0.22 0.03 0.09 -0.04 2.10 2.40 1xq5B1 ILE 60 H -0.48 0.08 -0.30 -0.55 8.25 7.00 1xq5B1 ILE 60 HA -0.57 0.05 0.46 -0.75 4.18 3.37 1xq5B1 ILE 60 HB -0.18 0.15 0.11 -0.04 1.89 1.92 1xq5B1 ILE 60 HG12 0.05 0.01 -0.04 -0.04 1.49 1.47 1xq5B1 ILE 60 HG13 -0.40 -0.11 -0.04 -0.04 1.21 0.62 1xq5B1 ILE 60 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 1xq5B1 ILE 60 HD13 0.02 0.03 0.02 -0.04 0.88 0.90 1xq5B1 ALA 61 H -0.15 0.57 -0.13 -0.55 8.40 8.15 1xq5B1 ALA 61 HA -0.05 -0.02 0.44 -0.75 4.34 3.95 1xq5B1 ALA 61 HB3 -0.05 0.07 0.10 -0.04 1.41 1.50 1xq5B1 LYS 62 H -0.08 0.62 -0.12 -0.55 8.42 8.28 1xq5B1 LYS 62 HA 0.02 -0.03 0.43 -0.75 4.32 3.98 1xq5B1 LYS 62 HB2 -0.04 0.13 0.18 -0.04 1.87 2.11 1xq5B1 LYS 62 HB3 -0.02 0.15 0.14 -0.04 1.79 2.02 1xq5B1 LYS 62 HG2 0.06 -0.06 -0.06 -0.04 1.46 1.35 1xq5B1 LYS 62 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1xq5B1 LYS 62 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1xq5B1 LYS 62 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1xq5B1 LYS 62 HE2 0.12 0.01 -0.02 -0.04 2.99 3.06 1xq5B1 LYS 62 HE3 0.14 0.08 -0.09 -0.04 2.99 3.07 1xq5B1 HIS 63 H 0.04 0.62 -0.11 -0.55 8.41 8.41 1xq5B1 HIS 63 HA 0.12 0.03 0.53 -0.75 4.63 4.56 1xq5B1 HIS 63 HB2 0.42 0.06 0.10 -0.04 3.26 3.80 1xq5B1 HIS 63 HB3 0.21 0.06 0.06 -0.04 3.20 3.48 1xq5B1 HIS 63 HD2 0.20 -0.01 0.05 -0.04 6.97 7.16 1xq5B1 HIS 63 HE1 0.44 0.02 -0.07 -0.04 7.75 8.09 1xq5B1 GLY 64 H 0.01 0.76 -0.11 -0.55 8.43 8.54 1xq5B1 GLY 64 HA2 -0.06 -0.00 0.45 -0.51 4.01 3.88 1xq5B1 GLY 64 HA3 -0.02 0.12 -0.09 -0.51 4.01 3.51 1xq5B1 THR 65 H 0.02 0.51 -0.25 -0.55 8.28 8.00 1xq5B1 THR 65 HA 0.07 0.03 0.36 -0.75 4.39 4.09 1xq5B1 THR 65 HB 0.09 0.19 0.15 -0.04 4.32 4.71 1xq5B1 THR 65 HG23 0.25 -0.05 -0.09 -0.04 1.22 1.28 1xq5B1 THR 66 H 0.01 0.44 -0.23 -0.55 8.28 7.95 1xq5B1 THR 66 HA 0.11 -0.03 0.29 -0.75 4.39 4.01 1xq5B1 THR 66 HB -0.03 0.16 0.19 -0.04 4.32 4.61 1xq5B1 THR 66 HG23 0.09 -0.01 -0.09 -0.04 1.22 1.16 1xq5B1 ILE 67 H -0.17 0.53 -0.17 -0.55 8.25 7.89 1xq5B1 ILE 67 HA -0.04 0.02 0.41 -0.75 4.18 3.81 1xq5B1 ILE 67 HB -0.07 0.16 0.18 -0.04 1.89 2.11 1xq5B1 ILE 67 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.37 1xq5B1 ILE 67 HG13 -0.51 0.23 0.07 -0.04 1.21 0.96 1xq5B1 ILE 67 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1xq5B1 ILE 67 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1xq5B1 LEU 68 H -0.05 0.45 -0.17 -0.55 8.37 8.05 1xq5B1 LEU 68 HA -0.09 -0.01 0.36 -0.75 4.35 3.85 1xq5B1 LEU 68 HB2 -0.11 0.17 0.21 -0.04 1.64 1.88 1xq5B1 LEU 68 HB3 -0.62 -0.07 0.04 -0.04 1.64 0.95 1xq5B1 LEU 68 HG -0.03 -0.00 0.04 -0.04 1.64 1.60 1xq5B1 LEU 68 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1xq5B1 LEU 68 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 1xq5B1 HIS 69 H 0.01 0.57 -0.07 -0.55 8.41 8.38 1xq5B1 HIS 69 HA -0.02 -0.02 0.48 -0.75 4.63 4.32 1xq5B1 HIS 69 HB2 0.03 0.10 0.15 -0.04 3.26 3.50 1xq5B1 HIS 69 HB3 0.04 -0.02 0.03 -0.04 3.20 3.21 1xq5B1 HIS 69 HD2 0.18 -0.00 0.03 -0.04 6.97 7.13 1xq5B1 HIS 69 HE1 0.14 -0.07 -0.02 -0.04 7.75 7.75 1xq5B1 GLY 70 H 0.03 0.65 -0.23 -0.55 8.43 8.33 1xq5B1 GLY 70 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 1xq5B1 GLY 70 HA3 -0.04 0.08 0.32 -0.51 4.01 3.86 1xq5B1 LEU 71 H -0.01 0.54 -0.07 -0.55 8.37 8.29 1xq5B1 LEU 71 HA 0.14 0.00 0.47 -0.75 4.35 4.21 1xq5B1 LEU 71 HB2 0.07 0.14 0.12 -0.04 1.64 1.93 1xq5B1 LEU 71 HB3 0.14 -0.08 -0.01 -0.04 1.64 1.65 1xq5B1 LEU 71 HG 0.08 0.16 0.00 -0.04 1.64 1.85 1xq5B1 LEU 71 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.01 1xq5B1 LEU 71 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 1xq5B1 ASP 72 H -0.18 0.54 -0.16 -0.55 8.40 8.05 1xq5B1 ASP 72 HA -0.34 -0.04 0.45 -0.75 4.63 3.94 1xq5B1 ASP 72 HB2 -0.12 0.03 0.13 -0.04 2.71 2.70 1xq5B1 ASP 72 HB3 0.05 0.21 0.19 -0.04 2.70 3.11 1xq5B1 ARG 73 H 0.03 0.47 -0.27 -0.55 8.46 8.13 1xq5B1 ARG 73 HA 0.04 -0.01 0.24 -0.75 4.34 3.85 1xq5B1 ARG 73 HB2 0.10 0.20 0.09 -0.04 1.90 2.24 1xq5B1 ARG 73 HB3 0.08 -0.05 0.00 -0.04 1.80 1.79 1xq5B1 ARG 73 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 1xq5B1 ARG 73 HG3 0.05 0.02 0.04 -0.04 1.67 1.73 1xq5B1 ARG 73 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1xq5B1 ARG 73 HD3 -0.02 0.07 0.07 -0.04 3.22 3.29 1xq5B1 ALA 74 H 0.14 0.33 -0.28 -0.55 8.40 8.05 1xq5B1 ALA 74 HA 0.05 0.07 0.56 -0.75 4.34 4.26 1xq5B1 ALA 74 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 1xq5B1 VAL 75 H -0.11 0.50 -0.05 -0.55 8.24 8.03 1xq5B1 VAL 75 HA -0.28 -0.04 0.44 -0.75 4.13 3.50 1xq5B1 VAL 75 HB -0.33 0.13 0.18 -0.04 2.12 2.06 1xq5B1 VAL 75 HG13 -0.25 -0.02 -0.06 -0.04 0.97 0.60 1xq5B1 VAL 75 HG23 -1.19 0.04 -0.02 -0.04 0.95 -0.26 1xq5B1 LYS 76 H -0.06 0.59 -0.27 -0.55 8.42 8.12 1xq5B1 LYS 76 HA -0.05 0.08 0.62 -0.75 4.32 4.21 1xq5B1 LYS 76 HB2 0.00 0.10 -0.01 -0.04 1.87 1.92 1xq5B1 LYS 76 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1xq5B1 LYS 76 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 1xq5B1 LYS 76 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 1xq5B1 LYS 76 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1xq5B1 LYS 76 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.56 1xq5B1 LYS 76 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xq5B1 LYS 76 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1xq5B1 ASN 77 H -0.01 0.35 -0.68 -0.55 8.53 7.64 1xq5B1 ASN 77 HA 0.02 0.09 0.67 -0.75 4.76 4.79 1xq5B1 ASN 77 HB2 0.04 0.25 0.14 -0.04 2.88 3.27 1xq5B1 ASN 77 HB3 0.04 -0.15 0.10 -0.04 2.79 2.74 1xq5B1 ASN 77 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.87 1xq5B1 ASN 77 HD22 0.04 0.58 0.02 -0.04 7.74 8.34 1xq5B1 MET 78 H -0.04 0.21 -0.11 -0.55 8.47 7.98 1xq5B1 MET 78 HA 0.07 0.18 0.13 -0.75 4.52 4.15 1xq5B1 MET 78 HB2 -0.17 -0.04 0.07 -0.04 2.15 1.97 1xq5B1 MET 78 HB3 -0.52 -0.05 0.05 -0.04 2.03 1.46 1xq5B1 MET 78 HG2 -0.16 0.13 0.10 -0.04 2.63 2.65 1xq5B1 MET 78 HG3 -0.34 0.01 0.10 -0.04 2.56 2.29 1xq5B1 MET 78 HE3 -1.00 -0.01 0.02 -0.04 2.10 1.07 1xq5B1 ASP 79 H 0.09 0.07 -0.41 -0.55 8.40 7.61 1xq5B1 ASP 79 HA 0.25 0.23 0.76 -0.75 4.63 5.12 1xq5B1 ASP 79 HB2 0.09 -0.01 0.01 -0.04 2.71 2.76 1xq5B1 ASP 79 HB3 0.10 0.03 0.18 -0.04 2.70 2.98 1xq5B1 ASN 80 H 0.08 0.73 -0.19 -0.55 8.53 8.61 1xq5B1 ASN 80 HA 0.04 0.10 0.61 -0.75 4.76 4.75 1xq5B1 ASN 80 HB2 0.04 0.06 -0.20 -0.04 2.88 2.73 1xq5B1 ASN 80 HB3 0.04 0.04 0.10 -0.04 2.79 2.92 1xq5B1 ASN 80 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1xq5B1 ASN 80 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 1xq5B1 ILE 81 H 0.04 0.23 -0.02 -0.55 8.25 7.94 1xq5B1 ILE 81 HA -0.04 0.12 0.34 -0.75 4.18 3.85 1xq5B1 ILE 81 HB -0.08 -0.00 0.06 -0.04 1.89 1.83 1xq5B1 ILE 81 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.38 1xq5B1 ILE 81 HG13 0.09 0.05 -0.02 -0.04 1.21 1.29 1xq5B1 ILE 81 HG23 -0.53 -0.00 -0.15 -0.04 0.93 0.20 1xq5B1 ILE 81 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1xq5B1 LYS 82 H -0.03 0.12 -0.07 -0.55 8.42 7.88 1xq5B1 LYS 82 HA -0.04 0.13 0.30 -0.75 4.32 3.96 1xq5B1 LYS 82 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 1xq5B1 LYS 82 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1xq5B1 LYS 82 HG2 0.00 0.01 -0.19 -0.04 1.46 1.24 1xq5B1 LYS 82 HG3 -0.01 0.09 0.01 -0.04 1.46 1.50 1xq5B1 LYS 82 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1xq5B1 LYS 82 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1xq5B1 LYS 82 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xq5B1 LYS 82 HE3 0.04 -0.10 -0.02 -0.04 2.99 2.87 1xq5B1 ALA 83 H 0.02 0.08 -0.32 -0.55 8.40 7.63 1xq5B1 ALA 83 HA 0.03 0.06 0.30 -0.75 4.34 3.97 1xq5B1 ALA 83 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1xq5B1 THR 84 H 0.06 0.38 -0.16 -0.55 8.28 8.01 1xq5B1 THR 84 HA 0.07 -0.01 0.43 -0.75 4.39 4.12 1xq5B1 THR 84 HB 0.15 0.09 0.15 -0.04 4.32 4.66 1xq5B1 THR 84 HG23 0.18 0.00 -0.16 -0.04 1.22 1.20 1xq5B1 TYR 85 H 0.23 0.57 -0.23 -0.55 8.29 8.31 1xq5B1 TYR 85 HA -0.03 0.03 0.69 -0.75 4.56 4.50 1xq5B1 TYR 85 HB2 -0.07 0.17 0.03 -0.04 3.06 3.16 1xq5B1 TYR 85 HB3 -0.09 0.04 -0.01 -0.04 2.98 2.88 1xq5B1 TYR 85 HD2 -0.11 -0.02 -0.25 -0.04 7.15 6.73 1xq5B1 TYR 85 HE2 -0.11 -0.03 -0.12 -0.04 6.85 6.54 1xq5B1 ALA 86 H 0.07 0.45 -0.40 -0.55 8.40 7.97 1xq5B1 ALA 86 HA 0.02 0.10 0.44 -0.75 4.34 4.14 1xq5B1 ALA 86 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1xq5B1 GLU 87 H -0.01 0.21 -0.11 -0.55 8.60 8.15 1xq5B1 GLU 87 HA -0.02 0.07 0.49 -0.75 4.29 4.08 1xq5B1 GLU 87 HB2 -0.03 0.04 0.08 -0.04 2.09 2.15 1xq5B1 GLU 87 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1xq5B1 GLU 87 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 1xq5B1 GLU 87 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1xq5B1 LEU 88 H -0.05 0.12 -0.24 -0.55 8.37 7.64 1xq5B1 LEU 88 HA 0.02 -0.01 0.45 -0.75 4.35 4.05 1xq5B1 LEU 88 HB2 -0.23 0.13 0.16 -0.04 1.64 1.66 1xq5B1 LEU 88 HB3 -0.14 0.00 -0.02 -0.04 1.64 1.44 1xq5B1 LEU 88 HG -0.20 -0.03 0.05 -0.04 1.64 1.42 1xq5B1 LEU 88 HD13 -0.73 0.00 -0.01 -0.04 0.93 0.15 1xq5B1 LEU 88 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1xq5B1 SER 89 H 0.01 0.77 -0.03 -0.55 8.46 8.66 1xq5B1 SER 89 HA 0.00 0.30 0.55 -0.75 4.49 4.58 1xq5B1 SER 89 HB2 -0.01 0.32 0.22 -0.04 3.95 4.45 1xq5B1 SER 89 HB3 -0.01 -0.02 0.22 -0.04 3.93 4.08 1xq5B1 VAL 90 H -0.01 0.46 -0.08 -0.55 8.24 8.06 1xq5B1 VAL 90 HA -0.05 -0.07 0.49 -0.75 4.13 3.75 1xq5B1 VAL 90 HB -0.03 0.10 0.24 -0.04 2.12 2.39 1xq5B1 VAL 90 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 1xq5B1 VAL 90 HG23 -0.03 0.02 0.11 -0.04 0.95 1.01 1xq5B1 LEU 91 H -0.02 0.60 -0.16 -0.55 8.37 8.25 1xq5B1 LEU 91 HA -0.09 -0.03 0.33 -0.75 4.35 3.80 1xq5B1 LEU 91 HB2 -0.06 0.20 0.22 -0.04 1.64 1.96 1xq5B1 LEU 91 HB3 -0.15 0.13 0.16 -0.04 1.64 1.74 1xq5B1 LEU 91 HG -0.10 -0.03 0.02 -0.04 1.64 1.49 1xq5B1 LEU 91 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.54 1xq5B1 LEU 91 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 1xq5B1 HIS 92 H 0.13 0.65 -0.12 -0.55 8.41 8.53 1xq5B1 HIS 92 HA -0.02 -0.00 0.36 -0.75 4.63 4.21 1xq5B1 HIS 92 HB2 0.09 0.26 0.06 -0.04 3.26 3.64 1xq5B1 HIS 92 HB3 0.26 -0.10 0.03 -0.04 3.20 3.35 1xq5B1 HIS 92 HD2 0.12 -0.04 -0.04 -0.04 6.97 6.96 1xq5B1 HIS 92 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 1xq5B1 SER 93 H 0.01 0.45 -0.25 -0.55 8.46 8.13 1xq5B1 SER 93 HA -0.01 0.10 0.80 -0.75 4.49 4.62 1xq5B1 SER 93 HB2 -0.07 -0.21 0.31 -0.04 3.95 3.94 1xq5B1 SER 93 HB3 -0.05 -0.07 0.09 -0.04 3.93 3.85 1xq5B1 GLU 94 H -0.12 0.26 0.24 -0.55 8.60 8.44 1xq5B1 GLU 94 HA -0.27 -0.00 0.25 -0.75 4.29 3.51 1xq5B1 GLU 94 HB2 -0.09 0.13 0.21 -0.04 2.09 2.30 1xq5B1 GLU 94 HB3 -0.07 -0.03 0.07 -0.04 1.99 1.91 1xq5B1 GLU 94 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.31 1xq5B1 GLU 94 HG3 -0.08 -0.01 0.16 -0.04 2.34 2.37 1xq5B1 LYS 95 H -0.16 0.33 -0.12 -0.55 8.42 7.92 1xq5B1 LYS 95 HA -0.09 0.13 0.63 -0.75 4.32 4.23 1xq5B1 LYS 95 HB2 -0.07 -0.09 0.02 -0.04 1.87 1.68 1xq5B1 LYS 95 HB3 -0.10 0.14 0.24 -0.04 1.79 2.03 1xq5B1 LYS 95 HG2 -0.08 0.04 -0.25 -0.04 1.46 1.13 1xq5B1 LYS 95 HG3 -0.05 -0.02 -0.05 -0.04 1.46 1.30 1xq5B1 LYS 95 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1xq5B1 LYS 95 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.53 1xq5B1 LYS 95 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1xq5B1 LYS 95 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1xq5B1 LEU 96 H -0.13 0.49 0.11 -0.55 8.37 8.30 1xq5B1 LEU 96 HA -0.02 0.11 0.66 -0.75 4.35 4.35 1xq5B1 LEU 96 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1xq5B1 LEU 96 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.55 1xq5B1 LEU 96 HG -0.17 0.09 -0.02 -0.04 1.64 1.50 1xq5B1 LEU 96 HD13 -0.35 -0.03 -0.08 -0.04 0.93 0.43 1xq5B1 LEU 96 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.72 1xq5B1 HIS 97 H -0.21 0.25 -0.35 -0.55 8.41 7.56 1xq5B1 HIS 97 HA 0.02 0.11 0.33 -0.75 4.63 4.33 1xq5B1 HIS 97 HB2 0.04 0.06 -0.36 -0.04 3.26 2.97 1xq5B1 HIS 97 HB3 0.05 -0.14 0.15 -0.04 3.20 3.22 1xq5B1 HIS 97 HD2 0.02 -0.11 -0.04 -0.04 6.97 6.78 1xq5B1 HIS 97 HE1 0.00 -0.04 0.05 -0.04 7.75 7.72 1xq5B1 VAL 98 H -0.03 0.56 0.02 -0.55 8.24 8.24 1xq5B1 VAL 98 HA -0.54 0.04 0.67 -0.75 4.13 3.54 1xq5B1 VAL 98 HB -0.16 0.08 0.11 -0.04 2.12 2.11 1xq5B1 VAL 98 HG13 -0.71 -0.01 -0.15 -0.04 0.97 0.06 1xq5B1 VAL 98 HG23 -0.37 -0.01 -0.04 -0.04 0.95 0.50 1xq5B1 ASP 99 H -0.04 0.17 0.19 -0.55 8.40 8.18 1xq5B1 ASP 99 HA -0.05 0.15 0.51 -0.75 4.63 4.48 1xq5B1 ASP 99 HB2 0.05 0.12 0.17 -0.04 2.71 3.02 1xq5B1 ASP 99 HB3 -0.00 -0.11 0.13 -0.04 2.70 2.68 1xq5B1 PRO 100 HA -0.85 0.10 0.34 -0.51 4.44 3.52 1xq5B1 PRO 100 HB2 0.09 0.03 0.06 -0.04 2.28 2.42 1xq5B1 PRO 100 HB3 0.15 0.06 0.16 -0.04 2.02 2.34 1xq5B1 PRO 100 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1xq5B1 PRO 100 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 1xq5B1 PRO 100 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 1xq5B1 PRO 100 HD3 -0.03 0.27 0.26 -0.04 3.65 4.11 1xq5B1 ASP 101 H -0.09 0.16 -0.31 -0.55 8.40 7.62 1xq5B1 ASP 101 HA -0.02 0.08 0.46 -0.75 4.63 4.40 1xq5B1 ASP 101 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1xq5B1 ASP 101 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 1xq5B1 ASN 102 H -0.23 0.56 -0.27 -0.55 8.53 8.04 1xq5B1 ASN 102 HA -0.06 0.02 0.32 -0.75 4.76 4.28 1xq5B1 ASN 102 HB2 -0.40 0.18 0.04 -0.04 2.88 2.65 1xq5B1 ASN 102 HB3 -0.11 -0.02 0.04 -0.04 2.79 2.65 1xq5B1 ASN 102 HD21 0.16 -0.05 0.06 -0.04 7.03 7.16 1xq5B1 ASN 102 HD22 -0.29 0.21 0.12 -0.04 7.74 7.74 1xq5B1 PHE 103 H -0.38 0.29 -0.31 -0.55 8.34 7.39 1xq5B1 PHE 103 HA -0.04 0.06 0.37 -0.75 4.62 4.26 1xq5B1 PHE 103 HB2 -0.04 0.15 0.06 -0.04 3.15 3.28 1xq5B1 PHE 103 HB3 -0.05 -0.03 -0.00 -0.04 3.06 2.93 1xq5B1 PHE 103 HD2 -0.07 0.01 -0.01 -0.04 7.28 7.17 1xq5B1 PHE 103 HE2 -0.12 -0.05 -0.11 -0.04 7.38 7.06 1xq5B1 PHE 103 HZ -0.05 0.12 -0.23 -0.04 7.32 7.12 1xq5B1 LYS 104 H 0.05 0.30 -0.32 -0.55 8.42 7.90 1xq5B1 LYS 104 HA 0.06 0.07 0.61 -0.75 4.32 4.29 1xq5B1 LYS 104 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 1xq5B1 LYS 104 HB3 0.02 0.10 0.15 -0.04 1.79 2.02 1xq5B1 LYS 104 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 1xq5B1 LYS 104 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.30 1xq5B1 LYS 104 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1xq5B1 LYS 104 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1xq5B1 LYS 104 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 1xq5B1 LYS 104 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1xq5B1 LEU 105 H -0.05 0.46 -0.03 -0.55 8.37 8.20 1xq5B1 LEU 105 HA -0.16 0.02 0.44 -0.75 4.35 3.89 1xq5B1 LEU 105 HB2 -0.15 0.07 0.16 -0.04 1.64 1.68 1xq5B1 LEU 105 HB3 -0.57 0.00 -0.01 -0.04 1.64 1.02 1xq5B1 LEU 105 HG -0.14 0.23 -0.02 -0.04 1.64 1.67 1xq5B1 LEU 105 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.57 1xq5B1 LEU 105 HD23 -0.50 -0.02 -0.02 -0.04 0.89 0.31 1xq5B1 LEU 106 H 0.04 0.70 -0.08 -0.55 8.37 8.47 1xq5B1 LEU 106 HA 0.10 0.01 0.45 -0.75 4.35 4.15 1xq5B1 LEU 106 HB2 0.11 0.06 0.08 -0.04 1.64 1.85 1xq5B1 LEU 106 HB3 0.12 0.08 0.06 -0.04 1.64 1.86 1xq5B1 LEU 106 HG 0.13 0.02 -0.07 -0.04 1.64 1.68 1xq5B1 LEU 106 HD13 0.08 -0.03 -0.28 -0.04 0.93 0.66 1xq5B1 LEU 106 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1xq5B1 SER 107 H 0.07 0.57 -0.21 -0.55 8.46 8.34 1xq5B1 SER 107 HA 0.07 -0.02 0.50 -0.75 4.49 4.29 1xq5B1 SER 107 HB2 0.05 0.08 0.18 -0.04 3.95 4.21 1xq5B1 SER 107 HB3 0.02 -0.09 0.02 -0.04 3.93 3.84 1xq5B1 ASP 108 H 0.08 0.72 -0.12 -0.55 8.40 8.53 1xq5B1 ASP 108 HA 0.12 -0.02 0.48 -0.75 4.63 4.45 1xq5B1 ASP 108 HB2 0.12 0.16 0.15 -0.04 2.71 3.10 1xq5B1 ASP 108 HB3 0.13 -0.06 -0.00 -0.04 2.70 2.73 1xq5B1 CYS 109 H 0.13 0.51 -0.20 -0.55 8.50 8.40 1xq5B1 CYS 109 HA 0.07 0.00 0.50 -0.75 4.58 4.40 1xq5B1 CYS 109 HB2 0.10 0.18 0.21 -0.04 2.97 3.41 1xq5B1 CYS 109 HB3 0.05 -0.02 0.05 -0.04 2.97 3.01 1xq5B1 LEU 110 H 0.09 0.56 -0.12 -0.55 8.37 8.36 1xq5B1 LEU 110 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 1xq5B1 LEU 110 HB2 0.09 0.01 0.07 -0.04 1.64 1.77 1xq5B1 LEU 110 HB3 0.14 0.14 0.18 -0.04 1.64 2.05 1xq5B1 LEU 110 HG 0.36 -0.02 -0.30 -0.04 1.64 1.63 1xq5B1 LEU 110 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1xq5B1 LEU 110 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.99 1xq5B1 THR 111 H 0.17 0.67 -0.15 -0.55 8.28 8.41 1xq5B1 THR 111 HA 0.23 -0.04 0.39 -0.75 4.39 4.22 1xq5B1 THR 111 HB 0.16 0.18 0.18 -0.04 4.32 4.80 1xq5B1 THR 111 HG23 0.28 -0.03 -0.07 -0.04 1.22 1.36 1xq5B1 ILE 112 H 0.04 0.54 -0.24 -0.55 8.25 8.04 1xq5B1 ILE 112 HA -0.06 -0.00 0.46 -0.75 4.18 3.83 1xq5B1 ILE 112 HB 0.02 0.10 0.16 -0.04 1.89 2.13 1xq5B1 ILE 112 HG12 0.03 -0.05 0.01 -0.04 1.49 1.43 1xq5B1 ILE 112 HG13 0.05 -0.06 -0.03 -0.04 1.21 1.13 1xq5B1 ILE 112 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1xq5B1 ILE 112 HD13 0.06 0.02 -0.04 -0.04 0.88 0.89 1xq5B1 VAL 113 H -0.04 0.62 -0.02 -0.55 8.24 8.25 1xq5B1 VAL 113 HA -0.08 0.01 0.54 -0.75 4.13 3.84 1xq5B1 VAL 113 HB -0.04 0.10 0.15 -0.04 2.12 2.28 1xq5B1 VAL 113 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 1xq5B1 VAL 113 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 1xq5B1 VAL 114 H -0.20 0.66 -0.17 -0.55 8.24 7.99 1xq5B1 VAL 114 HA -0.28 0.01 0.35 -0.75 4.13 3.46 1xq5B1 VAL 114 HB -0.62 0.11 0.12 -0.04 2.12 1.68 1xq5B1 VAL 114 HG13 -0.75 -0.02 -0.13 -0.04 0.97 0.02 1xq5B1 VAL 114 HG23 -0.30 0.02 -0.04 -0.04 0.95 0.58 1xq5B1 ALA 115 H -0.51 0.62 -0.05 -0.55 8.40 7.91 1xq5B1 ALA 115 HA -0.71 -0.02 0.41 -0.75 4.34 3.26 1xq5B1 ALA 115 HB3 -0.20 0.02 0.08 -0.04 1.41 1.27 1xq5B1 ALA 116 H -0.16 0.54 -0.22 -0.55 8.40 8.01 1xq5B1 ALA 116 HA -0.06 -0.03 0.43 -0.75 4.34 3.93 1xq5B1 ALA 116 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 1xq5B1 GLN 117 H -0.14 0.44 -0.17 -0.55 8.47 8.05 1xq5B1 GLN 117 HA -0.07 0.00 0.37 -0.75 4.36 3.91 1xq5B1 GLN 117 HB2 -0.10 -0.00 0.11 -0.04 2.15 2.12 1xq5B1 GLN 117 HB3 -0.15 0.03 0.16 -0.04 2.02 2.02 1xq5B1 GLN 117 HG2 -0.07 0.02 -0.20 -0.04 2.40 2.10 1xq5B1 GLN 117 HG3 -0.06 -0.06 0.03 -0.04 2.39 2.27 1xq5B1 GLN 117 HE21 -0.07 -0.11 0.02 -0.04 6.97 6.77 1xq5B1 GLN 117 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.57 1xq5B1 LEU 118 H -0.17 0.76 0.04 -0.55 8.37 8.45 1xq5B1 LEU 118 HA -0.05 0.08 0.44 -0.75 4.35 4.07 1xq5B1 LEU 118 HB2 -0.06 0.07 0.02 -0.04 1.64 1.63 1xq5B1 LEU 118 HB3 0.02 -0.15 -0.07 -0.04 1.64 1.39 1xq5B1 LEU 118 HG -0.19 0.09 0.03 -0.04 1.64 1.53 1xq5B1 LEU 118 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1xq5B1 LEU 118 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 1xq5B1 GLY 119 H -0.04 0.61 -0.08 -0.55 8.43 8.37 1xq5B1 GLY 119 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 1xq5B1 GLY 119 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 1xq5B1 LYS 120 H 0.02 0.18 0.20 -0.55 8.42 8.26 1xq5B1 LYS 120 HA 0.04 0.08 0.24 -0.75 4.32 3.93 1xq5B1 LYS 120 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1xq5B1 LYS 120 HB3 0.02 0.03 0.10 -0.04 1.79 1.89 1xq5B1 LYS 120 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.37 1xq5B1 LYS 120 HG3 0.02 -0.02 0.10 -0.04 1.46 1.51 1xq5B1 LYS 120 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1xq5B1 LYS 120 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1xq5B1 LYS 120 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1xq5B1 LYS 120 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1xq5B1 ALA 121 H 0.04 0.33 -0.33 -0.55 8.40 7.88 1xq5B1 ALA 121 HA 0.03 0.00 0.48 -0.75 4.34 4.10 1xq5B1 ALA 121 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 1xq5B1 PHE 122 H 0.16 0.62 -0.55 -0.55 8.34 8.02 1xq5B1 PHE 122 HA -0.04 0.00 0.44 -0.75 4.62 4.28 1xq5B1 PHE 122 HB2 -0.08 -0.03 -0.03 -0.04 3.15 2.97 1xq5B1 PHE 122 HB3 -0.04 0.11 0.19 -0.04 3.06 3.28 1xq5B1 PHE 122 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.10 1xq5B1 PHE 122 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.02 1xq5B1 PHE 122 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.30 1xq5B1 SER 123 H -0.07 0.35 -0.05 -0.55 8.46 8.15 1xq5B1 SER 123 HA -0.02 0.21 0.45 -0.75 4.49 4.37 1xq5B1 SER 123 HB2 -0.02 -0.16 0.17 -0.04 3.95 3.90 1xq5B1 SER 123 HB3 -0.00 0.22 0.09 -0.04 3.93 4.20 1xq5B1 GLY 124 H -0.03 0.20 0.17 -0.55 8.43 8.22 1xq5B1 GLY 124 HA2 -0.06 0.14 0.41 -0.51 4.01 3.99 1xq5B1 GLY 124 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 1xq5B1 GLU 125 H -0.03 0.11 -0.09 -0.55 8.60 8.05 1xq5B1 GLU 125 HA 0.02 0.10 0.46 -0.75 4.29 4.12 1xq5B1 GLU 125 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1xq5B1 GLU 125 HB3 0.04 0.05 -0.13 -0.04 1.99 1.91 1xq5B1 GLU 125 HG2 -0.14 0.01 0.04 -0.04 2.34 2.21 1xq5B1 GLU 125 HG3 -0.08 0.00 0.03 -0.04 2.34 2.24 1xq5B1 VAL 126 H -0.02 0.08 -0.30 -0.55 8.24 7.45 1xq5B1 VAL 126 HA 0.05 0.05 0.46 -0.75 4.13 3.93 1xq5B1 VAL 126 HB -0.24 -0.01 0.15 -0.04 2.12 1.98 1xq5B1 VAL 126 HG13 -0.18 0.03 -0.13 -0.04 0.97 0.65 1xq5B1 VAL 126 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 1xq5B1 GLN 127 H -0.43 0.73 -0.16 -0.55 8.47 8.07 1xq5B1 GLN 127 HA -0.33 0.03 0.45 -0.75 4.36 3.75 1xq5B1 GLN 127 HB2 -0.59 0.11 0.01 -0.04 2.15 1.63 1xq5B1 GLN 127 HB3 -0.14 0.08 0.11 -0.04 2.02 2.02 1xq5B1 GLN 127 HG2 0.11 -0.05 -0.20 -0.04 2.40 2.22 1xq5B1 GLN 127 HG3 0.29 -0.02 0.02 -0.04 2.39 2.63 1xq5B1 GLN 127 HE21 0.13 0.01 -0.04 -0.04 6.97 7.03 1xq5B1 GLN 127 HE22 0.18 -0.03 -0.05 -0.04 7.69 7.75 1xq5B1 ALA 128 H 0.00 0.48 -0.26 -0.55 8.40 8.08 1xq5B1 ALA 128 HA 0.09 0.03 0.40 -0.75 4.34 4.11 1xq5B1 ALA 128 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 1xq5B1 ALA 129 H 0.15 0.40 -0.25 -0.55 8.40 8.16 1xq5B1 ALA 129 HA 0.25 -0.00 0.43 -0.75 4.34 4.26 1xq5B1 ALA 129 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 1xq5B1 PHE 130 H 0.27 0.44 -0.22 -0.55 8.34 8.28 1xq5B1 PHE 130 HA 0.21 0.02 0.34 -0.75 4.62 4.43 1xq5B1 PHE 130 HB2 0.18 0.08 0.07 -0.04 3.15 3.44 1xq5B1 PHE 130 HB3 0.24 0.05 0.12 -0.04 3.06 3.43 1xq5B1 PHE 130 HD2 0.20 0.00 -0.04 -0.04 7.28 7.40 1xq5B1 PHE 130 HE2 -0.06 0.00 -0.11 -0.04 7.38 7.16 1xq5B1 PHE 130 HZ -0.04 0.01 -0.12 -0.04 7.32 7.13 1xq5B1 GLN 131 H 0.26 0.75 -0.08 -0.55 8.47 8.85 1xq5B1 GLN 131 HA 0.08 -0.01 0.44 -0.75 4.36 4.12 1xq5B1 GLN 131 HB2 0.17 0.01 0.08 -0.04 2.15 2.37 1xq5B1 GLN 131 HB3 0.13 0.08 0.12 -0.04 2.02 2.31 1xq5B1 GLN 131 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 1xq5B1 GLN 131 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.24 1xq5B1 GLN 131 HE21 0.05 0.01 -0.04 -0.04 6.97 6.94 1xq5B1 GLN 131 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 1xq5B1 LYS 132 H 0.18 0.52 -0.21 -0.55 8.42 8.36 1xq5B1 LYS 132 HA 0.07 0.01 0.43 -0.75 4.32 4.08 1xq5B1 LYS 132 HB2 0.12 0.01 0.12 -0.04 1.87 2.09 1xq5B1 LYS 132 HB3 0.30 0.11 0.17 -0.04 1.79 2.33 1xq5B1 LYS 132 HG2 0.05 0.01 -0.27 -0.04 1.46 1.22 1xq5B1 LYS 132 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 1xq5B1 LYS 132 HD2 0.07 -0.02 0.01 -0.04 1.69 1.72 1xq5B1 LYS 132 HD3 0.22 -0.06 -0.00 -0.04 1.68 1.80 1xq5B1 LYS 132 HE2 -0.58 0.00 -0.05 -0.04 2.99 2.32 1xq5B1 LYS 132 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 1xq5B1 PHE 133 H 0.40 0.59 -0.10 -0.55 8.34 8.67 1xq5B1 PHE 133 HA 0.50 0.01 0.54 -0.75 4.62 4.91 1xq5B1 PHE 133 HB2 0.03 -0.02 0.12 -0.04 3.15 3.24 1xq5B1 PHE 133 HB3 -0.00 0.15 0.22 -0.04 3.06 3.39 1xq5B1 PHE 133 HD2 -0.18 0.02 -0.04 -0.04 7.28 7.04 1xq5B1 PHE 133 HE2 -0.05 0.00 -0.19 -0.04 7.38 7.10 1xq5B1 PHE 133 HZ -0.28 0.11 -0.02 -0.04 7.32 7.09 1xq5B1 LEU 134 H -0.01 0.70 -0.00 -0.55 8.37 8.51 1xq5B1 LEU 134 HA -0.39 -0.00 0.41 -0.75 4.35 3.61 1xq5B1 LEU 134 HB2 -0.09 0.06 0.07 -0.04 1.64 1.65 1xq5B1 LEU 134 HB3 -0.11 -0.06 0.03 -0.04 1.64 1.46 1xq5B1 LEU 134 HG -0.47 0.24 0.07 -0.04 1.64 1.43 1xq5B1 LEU 134 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.58 1xq5B1 LEU 134 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1xq5B1 SER 135 H -0.03 0.67 -0.21 -0.55 8.46 8.35 1xq5B1 SER 135 HA -0.05 -0.01 0.55 -0.75 4.49 4.22 1xq5B1 SER 135 HB2 -0.02 0.14 0.15 -0.04 3.95 4.17 1xq5B1 SER 135 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.78 1xq5B1 VAL 136 H -0.09 0.50 -0.16 -0.55 8.24 7.94 1xq5B1 VAL 136 HA -0.11 0.02 0.45 -0.75 4.13 3.73 1xq5B1 VAL 136 HB -0.01 0.15 0.21 -0.04 2.12 2.43 1xq5B1 VAL 136 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 1xq5B1 VAL 136 HG23 -0.18 0.04 0.06 -0.04 0.95 0.83 1xq5B1 VAL 137 H -0.38 0.61 -0.03 -0.55 8.24 7.90 1xq5B1 VAL 137 HA -0.52 0.02 0.40 -0.75 4.13 3.27 1xq5B1 VAL 137 HB -0.48 0.05 0.12 -0.04 2.12 1.77 1xq5B1 VAL 137 HG13 -0.21 -0.01 -0.21 -0.04 0.97 0.50 1xq5B1 VAL 137 HG23 -0.93 0.02 -0.02 -0.04 0.95 -0.02 1xq5B1 VAL 138 H -0.20 0.63 -0.15 -0.55 8.24 7.98 1xq5B1 VAL 138 HA -0.26 -0.02 0.33 -0.75 4.13 3.43 1xq5B1 VAL 138 HB -0.06 0.11 0.14 -0.04 2.12 2.27 1xq5B1 VAL 138 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.84 1xq5B1 VAL 138 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1xq5B1 SER 139 H -0.12 0.42 -0.34 -0.55 8.46 7.88 1xq5B1 SER 139 HA -0.03 -0.02 0.42 -0.75 4.49 4.11 1xq5B1 SER 139 HB2 -0.05 0.04 0.13 -0.04 3.95 4.02 1xq5B1 SER 139 HB3 -0.09 0.09 0.15 -0.04 3.93 4.05 1xq5B1 ALA 140 H -0.16 0.53 -0.10 -0.55 8.40 8.12 1xq5B1 ALA 140 HA -0.07 -0.02 0.48 -0.75 4.34 3.97 1xq5B1 ALA 140 HB3 -0.22 -0.02 -0.01 -0.04 1.41 1.12 1xq5B1 LEU 141 H -0.23 0.24 -0.40 -0.55 8.37 7.44 1xq5B1 LEU 141 HA -0.12 0.15 0.83 -0.75 4.35 4.47 1xq5B1 LEU 141 HB2 -0.69 0.05 0.08 -0.04 1.64 1.04 1xq5B1 LEU 141 HB3 -1.19 -0.09 -0.13 -0.04 1.64 0.18 1xq5B1 LEU 141 HG 0.09 0.01 -0.11 -0.04 1.64 1.59 1xq5B1 LEU 141 HD13 -0.47 -0.03 -0.13 -0.04 0.93 0.26 1xq5B1 LEU 141 HD23 -0.47 -0.02 -0.12 -0.04 0.89 0.24 1xq5B1 GLY 142 H 0.03 -0.04 0.03 -0.55 8.43 7.91 1xq5B1 GLY 142 HA2 0.06 -0.07 0.30 -0.51 4.01 3.79 1xq5B1 GLY 142 HA3 -0.06 0.39 -0.14 -0.51 4.01 3.69 1xq5B1 LYS 143 H 0.06 0.00 0.13 -0.55 8.42 8.06 1xq5B1 LYS 143 HA -0.11 0.08 0.67 -0.75 4.32 4.20 1xq5B1 LYS 143 HB2 -0.05 -0.00 0.15 -0.04 1.87 1.92 1xq5B1 LYS 143 HB3 -0.14 -0.06 0.07 -0.04 1.79 1.61 1xq5B1 LYS 143 HG2 -0.61 0.10 -0.26 -0.04 1.46 0.65 1xq5B1 LYS 143 HG3 -0.19 -0.02 0.03 -0.04 1.46 1.24 1xq5B1 LYS 143 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1xq5B1 LYS 143 HD3 -0.45 -0.01 -0.11 -0.04 1.68 1.07 1xq5B1 LYS 143 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xq5B1 LYS 143 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 1xq5B1 GLN 144 H -0.22 0.12 0.14 -0.55 8.47 7.96 1xq5B1 GLN 144 HA -0.13 0.10 0.46 -0.75 4.36 4.04 1xq5B1 GLN 144 HB2 -0.10 -0.04 0.14 -0.04 2.15 2.11 1xq5B1 GLN 144 HB3 -0.07 0.01 -0.02 -0.04 2.02 1.91 1xq5B1 GLN 144 HG2 -0.05 0.17 0.01 -0.04 2.40 2.49 1xq5B1 GLN 144 HG3 -0.03 -0.06 0.01 -0.04 2.39 2.27 1xq5B1 GLN 144 HE21 -0.03 0.23 -0.05 -0.04 6.97 7.08 1xq5B1 GLN 144 HE22 -0.05 0.50 -0.32 -0.04 7.69 7.78 1xq5B1 TYR 145 H -0.11 0.12 0.16 -0.55 8.29 7.91 1xq5B1 TYR 145 HA -0.17 0.23 0.91 -0.75 4.56 4.78 1xq5B1 TYR 145 HB2 -0.57 -0.01 0.01 -0.04 3.06 2.45 1xq5B1 TYR 145 HB3 -0.49 -0.02 0.10 -0.04 2.98 2.53 1xq5B1 TYR 145 HD2 -0.09 0.01 -0.02 -0.04 7.15 7.01 1xq5B1 TYR 145 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1xq5B1 HIS 146 H -0.03 0.09 -0.07 -0.55 8.41 7.86 1xq5B1 HIS 146 HA 0.05 0.22 0.54 -0.75 4.63 4.69 1xq5B1 HIS 146 HB2 0.03 0.01 0.01 -0.04 3.26 3.27 1xq5B1 HIS 146 HB3 0.03 0.03 0.04 -0.04 3.20 3.25 1xq5B1 HIS 146 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 1xq5B1 HIS 146 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70