============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 14 1.040 33.367 -14.597 33.989 -99.200 -91.000 TRP6 14 1.020 33.018 -12.441 34.889 -99.200 -91.000 TYR 36 0.840 32.203 5.030 43.056 -99.200 -91.000 TYR 42 0.840 41.471 -0.033 50.797 -99.200 -91.000 PHE 43 1.000 43.937 -1.168 44.514 -99.200 -91.000 HIS 45 0.900 50.212 -1.184 47.076 -99.200 -91.000 TRP 46 1.040 49.246 -0.607 41.993 -99.200 -91.000 TRP6 46 1.020 47.074 -1.077 41.156 -99.200 -91.000 HIS 59 0.900 44.307 -5.657 41.590 -99.200 -91.000 HIS 88 0.900 40.498 -9.282 48.648 -99.200 -91.000 PHE 90 1.000 41.588 -11.854 59.450 -99.200 -91.000 PHE 99 1.000 35.210 -6.895 49.781 -99.200 -91.000 HIS 104 0.900 27.589 1.605 39.993 -99.200 -91.000 PHE 114 1.000 30.541 -7.653 26.135 -99.200 -91.000 PHE 118 1.000 24.824 -4.784 32.155 -99.200 -91.000 HIS 123 0.900 21.393 -3.913 36.677 -99.200 -91.000 TYR 126 0.840 24.305 -9.945 33.774 -99.200 -91.000 PHE 129 1.000 28.830 -13.849 40.073 -99.200 -91.000 PHE 130 1.000 29.527 -8.698 39.358 -99.200 -91.000 TYR 141 0.840 36.653 -8.192 55.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xq5A1 SER 1 HA -0.00 -0.08 0.23 -0.75 4.49 3.88 1xq5A1 SER 1 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.86 1xq5A1 SER 1 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 1xq5A1 LEU 2 H 0.00 0.13 0.10 -0.55 8.37 8.05 1xq5A1 LEU 2 HA 0.00 0.05 0.54 -0.75 4.35 4.19 1xq5A1 LEU 2 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1xq5A1 LEU 2 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 1xq5A1 LEU 2 HG 0.03 -0.02 -0.07 -0.04 1.64 1.53 1xq5A1 LEU 2 HD13 0.04 0.03 -0.17 -0.04 0.93 0.79 1xq5A1 LEU 2 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.77 1xq5A1 SER 3 H -0.01 0.06 0.21 -0.55 8.46 8.16 1xq5A1 SER 3 HA -0.01 0.24 0.57 -0.75 4.49 4.53 1xq5A1 SER 3 HB2 -0.02 -0.02 0.22 -0.04 3.95 4.09 1xq5A1 SER 3 HB3 -0.01 0.18 0.15 -0.04 3.93 4.21 1xq5A1 SER 4 H -0.02 0.19 0.19 -0.55 8.46 8.28 1xq5A1 SER 4 HA -0.03 0.19 0.54 -0.75 4.49 4.45 1xq5A1 SER 4 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 1xq5A1 SER 4 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 1xq5A1 LYS 5 H -0.02 0.05 -0.03 -0.55 8.42 7.87 1xq5A1 LYS 5 HA -0.03 0.12 0.39 -0.75 4.32 4.05 1xq5A1 LYS 5 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 1xq5A1 LYS 5 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 1xq5A1 LYS 5 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.35 1xq5A1 LYS 5 HG3 -0.04 0.05 -0.57 -0.04 1.46 0.86 1xq5A1 LYS 5 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1xq5A1 LYS 5 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1xq5A1 LYS 5 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1xq5A1 LYS 5 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.86 1xq5A1 ASP 6 H -0.03 -0.00 -0.30 -0.55 8.40 7.52 1xq5A1 ASP 6 HA -0.05 0.06 0.40 -0.75 4.63 4.29 1xq5A1 ASP 6 HB2 -0.02 0.09 0.11 -0.04 2.71 2.85 1xq5A1 ASP 6 HB3 -0.02 0.11 0.05 -0.04 2.70 2.81 1xq5A1 LYS 7 H -0.04 0.41 -0.28 -0.55 8.42 7.96 1xq5A1 LYS 7 HA -0.13 0.04 0.38 -0.75 4.32 3.86 1xq5A1 LYS 7 HB2 -0.05 0.06 0.17 -0.04 1.87 2.01 1xq5A1 LYS 7 HB3 -0.07 -0.00 -0.02 -0.04 1.79 1.66 1xq5A1 LYS 7 HG2 -0.06 0.00 -0.04 -0.04 1.46 1.33 1xq5A1 LYS 7 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 1xq5A1 LYS 7 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.47 1xq5A1 LYS 7 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.47 1xq5A1 LYS 7 HE2 -0.01 0.09 -0.08 -0.04 2.99 2.94 1xq5A1 LYS 7 HE3 -0.01 0.16 -0.10 -0.04 2.99 2.99 1xq5A1 ASP 8 H -0.04 0.60 -0.06 -0.55 8.40 8.34 1xq5A1 ASP 8 HA -0.04 0.06 0.50 -0.75 4.63 4.39 1xq5A1 ASP 8 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 1xq5A1 ASP 8 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 1xq5A1 THR 9 H -0.03 0.50 -0.13 -0.55 8.28 8.07 1xq5A1 THR 9 HA 0.02 -0.01 0.44 -0.75 4.39 4.09 1xq5A1 THR 9 HB -0.01 0.14 0.14 -0.04 4.32 4.54 1xq5A1 THR 9 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 1xq5A1 VAL 10 H -0.08 0.51 -0.16 -0.55 8.24 7.97 1xq5A1 VAL 10 HA -0.09 0.00 0.39 -0.75 4.13 3.68 1xq5A1 VAL 10 HB -0.37 0.10 0.17 -0.04 2.12 1.97 1xq5A1 VAL 10 HG13 -1.22 -0.01 -0.15 -0.04 0.97 -0.44 1xq5A1 VAL 10 HG23 -0.26 0.01 -0.04 -0.04 0.95 0.62 1xq5A1 LYS 11 H -0.13 0.62 -0.03 -0.55 8.42 8.32 1xq5A1 LYS 11 HA -0.06 0.01 0.45 -0.75 4.32 3.97 1xq5A1 LYS 11 HB2 -0.06 0.05 0.20 -0.04 1.87 2.02 1xq5A1 LYS 11 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 1xq5A1 LYS 11 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.33 1xq5A1 LYS 11 HG3 -0.17 -0.04 0.06 -0.04 1.46 1.27 1xq5A1 LYS 11 HD2 -0.09 0.08 -0.25 -0.04 1.69 1.39 1xq5A1 LYS 11 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 1xq5A1 LYS 11 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 1xq5A1 LYS 11 HE3 -0.09 0.05 0.00 -0.04 2.99 2.91 1xq5A1 ALA 12 H -0.02 0.68 -0.11 -0.55 8.40 8.41 1xq5A1 ALA 12 HA -0.00 0.02 0.56 -0.75 4.34 4.16 1xq5A1 ALA 12 HB3 0.00 -0.03 0.10 -0.04 1.41 1.45 1xq5A1 LEU 13 H 0.01 0.62 0.04 -0.55 8.37 8.51 1xq5A1 LEU 13 HA -0.13 -0.08 0.56 -0.75 4.35 3.95 1xq5A1 LEU 13 HB2 -0.19 -0.03 0.15 -0.04 1.64 1.54 1xq5A1 LEU 13 HB3 -0.14 0.16 0.20 -0.04 1.64 1.83 1xq5A1 LEU 13 HG -0.18 0.02 -0.42 -0.04 1.64 1.03 1xq5A1 LEU 13 HD13 -0.36 -0.03 0.00 -0.04 0.93 0.51 1xq5A1 LEU 13 HD23 -0.92 -0.02 -0.05 -0.04 0.89 -0.14 1xq5A1 TRP 14 H 0.15 0.60 -0.22 -0.55 7.97 7.94 1xq5A1 TRP 14 HA -0.16 -0.11 0.33 -0.75 4.62 3.93 1xq5A1 TRP 14 HB2 -0.20 0.11 0.11 -0.04 3.23 3.21 1xq5A1 TRP 14 HB3 -0.12 0.05 0.01 -0.04 3.23 3.14 1xq5A1 TRP 14 HD1 -0.05 0.01 -0.04 -0.04 7.22 7.10 1xq5A1 TRP 14 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.12 1xq5A1 TRP 14 HE3 -0.18 0.03 -0.10 -0.04 7.59 7.30 1xq5A1 TRP 14 HZ2 0.07 0.01 -0.01 -0.04 7.44 7.47 1xq5A1 TRP 14 HZ3 0.16 -0.03 -0.09 -0.04 7.13 7.14 1xq5A1 TRP 14 HH2 0.19 -0.04 -0.07 -0.04 7.19 7.23 1xq5A1 GLY 15 HA2 -0.02 -0.00 0.57 -0.51 4.01 4.04 1xq5A1 GLY 15 HA3 -0.02 0.02 0.33 -0.51 4.01 3.84 1xq5A1 LYS 16 H -0.11 0.64 -0.02 -0.55 8.42 8.38 1xq5A1 LYS 16 HA -0.05 -0.05 0.31 -0.75 4.32 3.77 1xq5A1 LYS 16 HB2 -0.27 0.09 0.12 -0.04 1.87 1.77 1xq5A1 LYS 16 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 1xq5A1 LYS 16 HG2 -0.03 -0.09 0.05 -0.04 1.46 1.36 1xq5A1 LYS 16 HG3 -0.06 0.39 0.05 -0.04 1.46 1.79 1xq5A1 LYS 16 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1xq5A1 LYS 16 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 1xq5A1 LYS 16 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1xq5A1 LYS 16 HE3 0.00 -0.00 -0.12 -0.04 2.99 2.83 1xq5A1 ILE 17 H -0.38 0.58 -0.27 -0.55 8.25 7.63 1xq5A1 ILE 17 HA -0.22 0.04 0.57 -0.75 4.18 3.82 1xq5A1 ILE 17 HB -0.37 -0.14 0.07 -0.04 1.89 1.40 1xq5A1 ILE 17 HG12 -0.68 0.27 -0.00 -0.04 1.49 1.04 1xq5A1 ILE 17 HG13 -0.84 0.08 -0.11 -0.04 1.21 0.30 1xq5A1 ILE 17 HG23 -1.09 0.03 -0.04 -0.04 0.93 -0.20 1xq5A1 ILE 17 HD13 -1.19 -0.04 -0.06 -0.04 0.88 -0.46 1xq5A1 ALA 18 H -0.14 0.54 -0.63 -0.55 8.40 7.62 1xq5A1 ALA 18 HA -0.14 0.06 0.36 -0.75 4.34 3.87 1xq5A1 ALA 18 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 1xq5A1 ASP 19 H -0.01 0.22 -0.01 -0.55 8.40 8.06 1xq5A1 ASP 19 HA -0.02 0.07 0.33 -0.75 4.63 4.26 1xq5A1 ASP 19 HB2 0.01 0.04 0.09 -0.04 2.71 2.80 1xq5A1 ASP 19 HB3 -0.00 -0.00 0.03 -0.04 2.70 2.68 1xq5A1 LYS 20 H -0.01 0.27 -0.50 -0.55 8.42 7.63 1xq5A1 LYS 20 HA -0.00 0.08 0.54 -0.75 4.32 4.18 1xq5A1 LYS 20 HB2 0.13 0.13 -0.03 -0.04 1.87 2.05 1xq5A1 LYS 20 HB3 0.07 -0.04 0.07 -0.04 1.79 1.86 1xq5A1 LYS 20 HG2 0.05 -0.08 -0.14 -0.04 1.46 1.25 1xq5A1 LYS 20 HG3 0.20 0.06 -0.04 -0.04 1.46 1.64 1xq5A1 LYS 20 HD2 0.21 0.06 -0.04 -0.04 1.69 1.88 1xq5A1 LYS 20 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1xq5A1 LYS 20 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1xq5A1 LYS 20 HE3 -0.13 0.05 -0.01 -0.04 2.99 2.86 1xq5A1 ALA 21 H -0.09 0.46 -0.19 -0.55 8.40 8.04 1xq5A1 ALA 21 HA -0.18 0.03 0.17 -0.75 4.34 3.61 1xq5A1 ALA 21 HB3 -0.20 0.05 0.06 -0.04 1.41 1.28 1xq5A1 GLU 22 H -0.04 0.20 -0.07 -0.55 8.60 8.15 1xq5A1 GLU 22 HA -0.01 0.09 0.35 -0.75 4.29 3.97 1xq5A1 GLU 22 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1xq5A1 GLU 22 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1xq5A1 GLU 22 HG2 -0.02 -0.04 0.10 -0.04 2.34 2.33 1xq5A1 GLU 22 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 1xq5A1 GLU 23 H -0.02 0.15 -0.19 -0.55 8.60 8.00 1xq5A1 GLU 23 HA -0.01 -0.01 0.52 -0.75 4.29 4.04 1xq5A1 GLU 23 HB2 -0.01 0.15 0.12 -0.04 2.09 2.31 1xq5A1 GLU 23 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 1xq5A1 GLU 23 HG2 -0.02 0.04 0.04 -0.04 2.34 2.37 1xq5A1 GLU 23 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1xq5A1 ILE 24 H -0.02 0.81 -0.01 -0.55 8.25 8.49 1xq5A1 ILE 24 HA 0.01 -0.02 0.44 -0.75 4.18 3.85 1xq5A1 ILE 24 HB -0.06 0.13 0.09 -0.04 1.89 2.01 1xq5A1 ILE 24 HG12 0.07 -0.03 -0.06 -0.04 1.49 1.43 1xq5A1 ILE 24 HG13 0.04 -0.01 0.01 -0.04 1.21 1.20 1xq5A1 ILE 24 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.68 1xq5A1 ILE 24 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1xq5A1 GLY 25 H -0.00 0.53 -0.23 -0.55 8.43 8.18 1xq5A1 GLY 25 HA2 0.04 -0.00 0.49 -0.51 4.01 4.02 1xq5A1 GLY 25 HA3 0.03 0.15 0.31 -0.51 4.01 3.99 1xq5A1 SER 26 H 0.00 0.56 -0.00 -0.55 8.46 8.48 1xq5A1 SER 26 HA 0.01 0.11 0.55 -0.75 4.49 4.41 1xq5A1 SER 26 HB2 -0.02 -0.12 -0.00 -0.04 3.95 3.76 1xq5A1 SER 26 HB3 -0.01 0.20 0.23 -0.04 3.93 4.31 1xq5A1 ASP 27 H 0.00 0.66 -0.03 -0.55 8.40 8.49 1xq5A1 ASP 27 HA 0.00 -0.02 0.49 -0.75 4.63 4.36 1xq5A1 ASP 27 HB2 -0.00 0.16 0.14 -0.04 2.71 2.97 1xq5A1 ASP 27 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1xq5A1 ALA 28 H 0.01 0.65 -0.06 -0.55 8.40 8.45 1xq5A1 ALA 28 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1xq5A1 ALA 28 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1xq5A1 LEU 29 H 0.04 0.57 -0.20 -0.55 8.37 8.24 1xq5A1 LEU 29 HA 0.04 -0.01 0.51 -0.75 4.35 4.15 1xq5A1 LEU 29 HB2 0.08 0.12 0.16 -0.04 1.64 1.95 1xq5A1 LEU 29 HB3 0.07 0.13 0.14 -0.04 1.64 1.93 1xq5A1 LEU 29 HG 0.09 -0.01 -0.11 -0.04 1.64 1.56 1xq5A1 LEU 29 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1xq5A1 LEU 29 HD23 0.39 0.00 -0.06 -0.04 0.89 1.19 1xq5A1 SER 30 H 0.03 0.51 -0.13 -0.55 8.46 8.32 1xq5A1 SER 30 HA 0.04 0.13 0.42 -0.75 4.49 4.33 1xq5A1 SER 30 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 1xq5A1 SER 30 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1xq5A1 ARG 31 H 0.03 0.56 -0.20 -0.55 8.46 8.30 1xq5A1 ARG 31 HA 0.04 -0.02 0.34 -0.75 4.34 3.95 1xq5A1 ARG 31 HB2 0.04 0.14 0.21 -0.04 1.90 2.24 1xq5A1 ARG 31 HB3 0.06 -0.07 0.02 -0.04 1.80 1.77 1xq5A1 ARG 31 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1xq5A1 ARG 31 HG3 0.01 0.21 0.07 -0.04 1.67 1.92 1xq5A1 ARG 31 HD2 -0.01 0.08 0.02 -0.04 3.22 3.27 1xq5A1 ARG 31 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1xq5A1 MET 32 H 0.07 0.58 -0.15 -0.55 8.47 8.43 1xq5A1 MET 32 HA 0.26 -0.04 0.34 -0.75 4.52 4.32 1xq5A1 MET 32 HB2 0.06 0.00 0.08 -0.04 2.15 2.25 1xq5A1 MET 32 HB3 0.06 0.13 0.14 -0.04 2.03 2.33 1xq5A1 MET 32 HG2 0.11 0.03 -0.28 -0.04 2.63 2.45 1xq5A1 MET 32 HG3 0.06 -0.07 -0.04 -0.04 2.56 2.46 1xq5A1 MET 32 HE3 0.15 0.02 -0.06 -0.04 2.10 2.17 1xq5A1 LEU 33 H 0.07 0.56 -0.23 -0.55 8.37 8.22 1xq5A1 LEU 33 HA 0.09 -0.03 0.17 -0.75 4.35 3.82 1xq5A1 LEU 33 HB2 0.05 0.15 0.10 -0.04 1.64 1.91 1xq5A1 LEU 33 HB3 0.05 -0.10 -0.04 -0.04 1.64 1.52 1xq5A1 LEU 33 HG -0.03 0.15 0.02 -0.04 1.64 1.75 1xq5A1 LEU 33 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1xq5A1 LEU 33 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 1xq5A1 ALA 34 H 0.06 0.51 -0.23 -0.55 8.40 8.18 1xq5A1 ALA 34 HA 0.02 0.04 0.56 -0.75 4.34 4.21 1xq5A1 ALA 34 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 1xq5A1 VAL 35 H 0.06 0.76 0.05 -0.55 8.24 8.56 1xq5A1 VAL 35 HA -0.14 0.02 0.37 -0.75 4.13 3.62 1xq5A1 VAL 35 HB 0.03 0.03 0.04 -0.04 2.12 2.18 1xq5A1 VAL 35 HG13 -0.49 -0.03 -0.02 -0.04 0.97 0.38 1xq5A1 VAL 35 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 1xq5A1 TYR 36 H 0.16 0.53 -0.20 -0.55 8.29 8.23 1xq5A1 TYR 36 HA 0.02 0.13 0.82 -0.75 4.56 4.78 1xq5A1 TYR 36 HB2 0.04 0.11 0.22 -0.04 3.06 3.39 1xq5A1 TYR 36 HB3 0.03 -0.11 0.10 -0.04 2.98 2.95 1xq5A1 TYR 36 HD2 0.03 0.02 -0.02 -0.04 7.15 7.15 1xq5A1 TYR 36 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 1xq5A1 PRO 37 HA 0.07 0.20 0.36 -0.51 4.44 4.56 1xq5A1 PRO 37 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.21 1xq5A1 PRO 37 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1xq5A1 PRO 37 HG2 -0.00 -0.02 0.03 -0.04 2.03 1.99 1xq5A1 PRO 37 HG3 0.00 0.24 0.00 -0.04 2.03 2.24 1xq5A1 PRO 37 HD2 0.01 0.00 0.09 -0.04 3.68 3.75 1xq5A1 PRO 37 HD3 -0.04 0.34 -0.54 -0.04 3.65 3.37 1xq5A1 GLN 38 H 0.08 0.14 -0.29 -0.55 8.47 7.85 1xq5A1 GLN 38 HA 0.03 0.04 0.46 -0.75 4.36 4.13 1xq5A1 GLN 38 HB2 0.10 0.05 -0.10 -0.04 2.15 2.16 1xq5A1 GLN 38 HB3 0.06 -0.01 -0.00 -0.04 2.02 2.03 1xq5A1 GLN 38 HG2 0.05 0.00 0.00 -0.04 2.40 2.41 1xq5A1 GLN 38 HG3 0.05 -0.00 0.04 -0.04 2.39 2.43 1xq5A1 GLN 38 HE21 0.25 0.02 -0.01 -0.04 6.97 7.19 1xq5A1 GLN 38 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.68 1xq5A1 THR 39 H 0.13 0.61 -0.27 -0.55 8.28 8.21 1xq5A1 THR 39 HA 0.29 0.04 0.29 -0.75 4.39 4.25 1xq5A1 THR 39 HB 0.24 -0.06 0.01 -0.04 4.32 4.46 1xq5A1 THR 39 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1xq5A1 LYS 40 H 0.08 0.52 -0.28 -0.55 8.42 8.19 1xq5A1 LYS 40 HA 0.12 0.01 0.18 -0.75 4.32 3.87 1xq5A1 LYS 40 HB2 0.02 0.14 0.10 -0.04 1.87 2.09 1xq5A1 LYS 40 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1xq5A1 LYS 40 HG2 0.05 -0.08 0.01 -0.04 1.46 1.40 1xq5A1 LYS 40 HG3 0.06 0.04 0.11 -0.04 1.46 1.63 1xq5A1 LYS 40 HD2 0.03 0.01 0.10 -0.04 1.69 1.79 1xq5A1 LYS 40 HD3 0.02 -0.06 0.01 -0.04 1.68 1.62 1xq5A1 LYS 40 HE2 0.04 -0.11 -0.05 -0.04 2.99 2.83 1xq5A1 LYS 40 HE3 0.04 0.24 -0.05 -0.04 2.99 3.17 1xq5A1 THR 41 H -0.07 0.27 -0.25 -0.55 8.28 7.69 1xq5A1 THR 41 HA -0.16 0.02 0.40 -0.75 4.39 3.89 1xq5A1 THR 41 HB -0.18 -0.02 0.10 -0.04 4.32 4.18 1xq5A1 THR 41 HG23 -0.55 0.08 0.02 -0.04 1.22 0.74 1xq5A1 TYR 42 H -0.11 0.39 -0.29 -0.55 8.29 7.73 1xq5A1 TYR 42 HA -0.30 0.13 0.53 -0.75 4.56 4.17 1xq5A1 TYR 42 HB2 -0.70 0.09 0.04 -0.04 3.06 2.44 1xq5A1 TYR 42 HB3 -0.71 -0.02 0.07 -0.04 2.98 2.28 1xq5A1 TYR 42 HD2 -0.14 0.16 0.05 -0.04 7.15 7.18 1xq5A1 TYR 42 HE2 -0.08 0.20 0.09 -0.04 6.85 7.02 1xq5A1 PHE 43 H -0.19 0.50 -0.38 -0.55 8.34 7.72 1xq5A1 PHE 43 HA -1.28 0.18 0.82 -0.75 4.62 3.59 1xq5A1 PHE 43 HB2 -0.64 0.04 0.03 -0.04 3.15 2.53 1xq5A1 PHE 43 HB3 -2.10 -0.08 0.05 -0.04 3.06 0.89 1xq5A1 PHE 43 HD2 -0.98 0.06 -0.11 -0.04 7.28 6.21 1xq5A1 PHE 43 HE2 -0.32 -0.01 -0.08 -0.04 7.38 6.92 1xq5A1 PHE 43 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.21 1xq5A1 SER 44 H -0.44 0.32 -0.27 -0.55 8.46 7.52 1xq5A1 SER 44 HA -0.11 0.05 0.33 -0.75 4.49 4.00 1xq5A1 SER 44 HB2 -0.05 -0.02 -0.02 -0.04 3.95 3.82 1xq5A1 SER 44 HB3 -0.09 -0.02 0.09 -0.04 3.93 3.87 1xq5A1 HIS 45 H -0.74 0.10 -0.30 -0.55 8.41 6.92 1xq5A1 HIS 45 HA 0.08 0.10 0.42 -0.75 4.63 4.48 1xq5A1 HIS 45 HB2 0.13 -0.02 0.17 -0.04 3.26 3.51 1xq5A1 HIS 45 HB3 0.03 -0.00 0.08 -0.04 3.20 3.26 1xq5A1 HIS 45 HD2 -0.09 -0.01 -0.00 -0.04 6.97 6.83 1xq5A1 HIS 45 HE1 -0.25 -0.01 0.03 -0.04 7.75 7.47 1xq5A1 TRP 46 H 0.11 0.37 -0.88 -0.55 7.97 7.02 1xq5A1 TRP 46 HA 0.06 0.16 0.84 -0.75 4.62 4.92 1xq5A1 TRP 46 HB2 0.01 0.20 -0.01 -0.04 3.23 3.39 1xq5A1 TRP 46 HB3 0.02 -0.33 0.10 -0.04 3.23 2.99 1xq5A1 TRP 46 HD1 0.17 0.41 -0.24 -0.04 7.22 7.53 1xq5A1 TRP 46 HE1 0.21 -0.00 -0.07 -0.04 10.20 10.30 1xq5A1 TRP 46 HE3 -0.08 -0.01 -0.10 -0.04 7.59 7.37 1xq5A1 TRP 46 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.29 1xq5A1 TRP 46 HZ3 -0.33 0.02 -0.09 -0.04 7.13 6.68 1xq5A1 TRP 46 HH2 -0.15 -0.02 -0.08 -0.04 7.19 6.89 1xq5A1 LYS 47 H 0.24 0.06 0.06 -0.55 8.42 8.22 1xq5A1 LYS 47 HA 0.10 0.24 0.59 -0.75 4.32 4.50 1xq5A1 LYS 47 HB2 0.02 -0.04 0.14 -0.04 1.87 1.94 1xq5A1 LYS 47 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 1xq5A1 LYS 47 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.42 1xq5A1 LYS 47 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1xq5A1 LYS 47 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.60 1xq5A1 LYS 47 HD3 0.11 0.15 -0.64 -0.04 1.68 1.26 1xq5A1 LYS 47 HE2 0.09 -0.06 -0.02 -0.04 2.99 2.96 1xq5A1 LYS 47 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1xq5A1 ASP 48 H 0.08 0.04 0.11 -0.55 8.40 8.08 1xq5A1 ASP 48 HA 0.04 0.03 0.38 -0.75 4.63 4.34 1xq5A1 ASP 48 HB2 0.02 0.10 -0.13 -0.04 2.71 2.65 1xq5A1 ASP 48 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.78 1xq5A1 LEU 49 H 0.08 0.14 0.14 -0.55 8.37 8.18 1xq5A1 LEU 49 HA 0.18 0.14 0.48 -0.75 4.35 4.39 1xq5A1 LEU 49 HB2 0.09 -0.03 0.07 -0.04 1.64 1.72 1xq5A1 LEU 49 HB3 0.09 0.06 0.04 -0.04 1.64 1.80 1xq5A1 LEU 49 HG 0.14 0.04 -0.03 -0.04 1.64 1.76 1xq5A1 LEU 49 HD13 0.36 0.01 -0.18 -0.04 0.93 1.07 1xq5A1 LEU 49 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1xq5A1 SER 50 H 0.03 -0.07 -0.23 -0.55 8.46 7.64 1xq5A1 SER 50 HA 0.02 0.13 0.47 -0.75 4.49 4.36 1xq5A1 SER 50 HB2 0.00 0.12 0.12 -0.04 3.95 4.14 1xq5A1 SER 50 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 1xq5A1 PRO 51 HA -0.01 0.13 0.58 -0.51 4.44 4.62 1xq5A1 PRO 51 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.19 1xq5A1 PRO 51 HB3 0.00 0.08 0.00 -0.04 2.02 2.07 1xq5A1 PRO 51 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 1xq5A1 PRO 51 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1xq5A1 PRO 51 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1xq5A1 PRO 51 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1xq5A1 GLY 52 H -0.03 0.12 0.02 -0.55 8.43 8.00 1xq5A1 GLY 52 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 1xq5A1 GLY 52 HA3 -0.02 0.14 0.48 -0.51 4.01 4.09 1xq5A1 SER 53 H -0.04 0.31 -0.93 -0.55 8.46 7.25 1xq5A1 SER 53 HA -0.05 0.06 0.54 -0.75 4.49 4.29 1xq5A1 SER 53 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.88 1xq5A1 SER 53 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.79 1xq5A1 ALA 54 H -0.09 0.14 0.16 -0.55 8.40 8.07 1xq5A1 ALA 54 HA -0.10 0.07 0.18 -0.75 4.34 3.74 1xq5A1 ALA 54 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 1xq5A1 PRO 55 HA -0.42 0.08 0.52 -0.51 4.44 4.11 1xq5A1 PRO 55 HB2 -1.27 0.06 0.03 -0.04 2.28 1.06 1xq5A1 PRO 55 HB3 -1.30 0.11 0.08 -0.04 2.02 0.87 1xq5A1 PRO 55 HG2 -0.28 0.01 0.10 -0.04 2.03 1.83 1xq5A1 PRO 55 HG3 -0.27 0.08 0.08 -0.04 2.03 1.88 1xq5A1 PRO 55 HD2 -0.24 0.12 -0.04 -0.04 3.68 3.48 1xq5A1 PRO 55 HD3 -0.16 0.05 0.16 -0.04 3.65 3.66 1xq5A1 VAL 56 H -0.45 0.23 -0.25 -0.55 8.24 7.22 1xq5A1 VAL 56 HA -0.41 0.06 0.40 -0.75 4.13 3.42 1xq5A1 VAL 56 HB -0.12 0.08 0.07 -0.04 2.12 2.11 1xq5A1 VAL 56 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1xq5A1 VAL 56 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.87 1xq5A1 ASN 57 H -0.15 0.55 -0.16 -0.55 8.53 8.22 1xq5A1 ASN 57 HA -0.04 -0.03 0.41 -0.75 4.76 4.34 1xq5A1 ASN 57 HB2 -0.08 0.11 0.10 -0.04 2.88 2.96 1xq5A1 ASN 57 HB3 -0.04 -0.03 -0.04 -0.04 2.79 2.63 1xq5A1 ASN 57 HD21 -0.04 0.10 -0.04 -0.04 7.03 7.01 1xq5A1 ASN 57 HD22 -0.04 -0.03 -0.11 -0.04 7.74 7.52 1xq5A1 LYS 58 H -0.11 0.61 -0.09 -0.55 8.42 8.28 1xq5A1 LYS 58 HA -0.00 0.02 0.43 -0.75 4.32 4.01 1xq5A1 LYS 58 HB2 -0.07 0.16 0.18 -0.04 1.87 2.09 1xq5A1 LYS 58 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1xq5A1 LYS 58 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 1xq5A1 LYS 58 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1xq5A1 LYS 58 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1xq5A1 LYS 58 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 1xq5A1 LYS 58 HE2 -0.05 -0.13 -0.02 -0.04 2.99 2.75 1xq5A1 LYS 58 HE3 -0.07 0.35 0.12 -0.04 2.99 3.35 1xq5A1 HIS 59 H 0.01 0.69 -0.04 -0.55 8.41 8.52 1xq5A1 HIS 59 HA 0.14 0.02 0.64 -0.75 4.63 4.68 1xq5A1 HIS 59 HB2 0.35 0.03 0.11 -0.04 3.26 3.71 1xq5A1 HIS 59 HB3 0.24 0.07 0.09 -0.04 3.20 3.55 1xq5A1 HIS 59 HD2 0.31 -0.01 0.04 -0.04 6.97 7.26 1xq5A1 HIS 59 HE1 0.43 0.01 -0.06 -0.04 7.75 8.09 1xq5A1 GLY 60 H 0.04 0.67 -0.19 -0.55 8.43 8.40 1xq5A1 GLY 60 HA2 -0.02 0.03 0.37 -0.51 4.01 3.88 1xq5A1 GLY 60 HA3 0.01 0.06 0.03 -0.51 4.01 3.60 1xq5A1 LYS 61 H 0.01 0.51 -0.10 -0.55 8.42 8.29 1xq5A1 LYS 61 HA 0.02 -0.04 0.50 -0.75 4.32 4.04 1xq5A1 LYS 61 HB2 0.03 0.25 0.15 -0.04 1.87 2.26 1xq5A1 LYS 61 HB3 0.03 -0.06 -0.01 -0.04 1.79 1.71 1xq5A1 LYS 61 HG2 0.00 -0.12 0.07 -0.04 1.46 1.38 1xq5A1 LYS 61 HG3 0.00 0.23 0.10 -0.04 1.46 1.75 1xq5A1 LYS 61 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1xq5A1 LYS 61 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1xq5A1 LYS 61 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xq5A1 LYS 61 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1xq5A1 THR 62 H 0.01 0.40 -0.23 -0.55 8.28 7.92 1xq5A1 THR 62 HA 0.05 -0.01 0.49 -0.75 4.39 4.17 1xq5A1 THR 62 HB 0.01 0.13 0.26 -0.04 4.32 4.68 1xq5A1 THR 62 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.20 1xq5A1 ILE 63 H -0.16 0.68 -0.02 -0.55 8.25 8.20 1xq5A1 ILE 63 HA 0.02 0.00 0.43 -0.75 4.18 3.89 1xq5A1 ILE 63 HB -0.01 0.08 0.19 -0.04 1.89 2.10 1xq5A1 ILE 63 HG12 -0.56 0.25 0.08 -0.04 1.49 1.22 1xq5A1 ILE 63 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.09 1xq5A1 ILE 63 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1xq5A1 ILE 63 HD13 0.13 -0.02 -0.03 -0.04 0.88 0.93 1xq5A1 MET 64 H 0.07 0.62 -0.05 -0.55 8.47 8.55 1xq5A1 MET 64 HA 0.33 -0.01 0.42 -0.75 4.52 4.50 1xq5A1 MET 64 HB2 0.09 0.08 0.05 -0.04 2.15 2.34 1xq5A1 MET 64 HB3 0.17 -0.04 0.01 -0.04 2.03 2.12 1xq5A1 MET 64 HG2 0.07 0.18 0.16 -0.04 2.63 3.00 1xq5A1 MET 64 HG3 0.02 0.25 0.04 -0.04 2.56 2.83 1xq5A1 MET 64 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.91 1xq5A1 GLY 65 H 0.10 0.47 -0.38 -0.55 8.43 8.07 1xq5A1 GLY 65 HA2 0.13 -0.01 0.53 -0.51 4.01 4.16 1xq5A1 GLY 65 HA3 0.09 0.09 0.32 -0.51 4.01 4.00 1xq5A1 GLY 66 H 0.08 0.63 0.04 -0.55 8.43 8.65 1xq5A1 GLY 66 HA2 0.05 -0.01 0.55 -0.51 4.01 4.09 1xq5A1 GLY 66 HA3 0.06 0.06 0.31 -0.51 4.01 3.93 1xq5A1 ILE 67 H 0.13 0.43 -0.31 -0.55 8.25 7.96 1xq5A1 ILE 67 HA -0.06 0.05 0.60 -0.75 4.18 4.01 1xq5A1 ILE 67 HB 0.32 0.09 0.09 -0.04 1.89 2.36 1xq5A1 ILE 67 HG12 0.07 -0.05 -0.05 -0.04 1.49 1.43 1xq5A1 ILE 67 HG13 0.09 0.03 -0.10 -0.04 1.21 1.19 1xq5A1 ILE 67 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1xq5A1 ILE 67 HD13 0.35 -0.01 -0.10 -0.04 0.88 1.08 1xq5A1 VAL 68 H 0.22 0.67 0.02 -0.55 8.24 8.60 1xq5A1 VAL 68 HA -0.21 0.02 0.60 -0.75 4.13 3.78 1xq5A1 VAL 68 HB 0.62 0.12 0.15 -0.04 2.12 2.97 1xq5A1 VAL 68 HG13 0.14 0.01 0.04 -0.04 0.97 1.12 1xq5A1 VAL 68 HG23 0.41 -0.01 0.04 -0.04 0.95 1.35 1xq5A1 ASP 69 H 0.03 0.58 -0.26 -0.55 8.40 8.20 1xq5A1 ASP 69 HA -0.00 -0.02 0.43 -0.75 4.63 4.29 1xq5A1 ASP 69 HB2 0.03 0.11 0.17 -0.04 2.71 2.97 1xq5A1 ASP 69 HB3 0.00 0.24 0.16 -0.04 2.70 3.06 1xq5A1 ALA 70 H -0.06 0.50 -0.14 -0.55 8.40 8.15 1xq5A1 ALA 70 HA -0.05 -0.02 0.33 -0.75 4.34 3.86 1xq5A1 ALA 70 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 1xq5A1 VAL 71 H -0.22 0.66 -0.19 -0.55 8.24 7.94 1xq5A1 VAL 71 HA -0.23 -0.04 0.50 -0.75 4.13 3.62 1xq5A1 VAL 71 HB -0.37 0.12 0.14 -0.04 2.12 1.97 1xq5A1 VAL 71 HG13 -0.25 -0.02 -0.08 -0.04 0.97 0.58 1xq5A1 VAL 71 HG23 -1.13 0.05 -0.02 -0.04 0.95 -0.20 1xq5A1 ALA 72 H -0.07 0.60 -0.14 -0.55 8.40 8.24 1xq5A1 ALA 72 HA -0.04 0.01 0.48 -0.75 4.34 4.03 1xq5A1 ALA 72 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1xq5A1 SER 73 H -0.04 0.45 -0.43 -0.55 8.46 7.89 1xq5A1 SER 73 HA -0.02 0.08 0.76 -0.75 4.49 4.56 1xq5A1 SER 73 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 1xq5A1 SER 73 HB3 -0.02 -0.07 0.15 -0.04 3.93 3.96 1xq5A1 ILE 74 H -0.04 0.43 -0.39 -0.55 8.25 7.71 1xq5A1 ILE 74 HA 0.03 0.03 0.27 -0.75 4.18 3.76 1xq5A1 ILE 74 HB -0.08 0.18 0.20 -0.04 1.89 2.15 1xq5A1 ILE 74 HG12 -0.01 -0.06 -0.00 -0.04 1.49 1.37 1xq5A1 ILE 74 HG13 0.13 -0.02 0.05 -0.04 1.21 1.33 1xq5A1 ILE 74 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1xq5A1 ILE 74 HD13 -0.29 -0.02 0.01 -0.04 0.88 0.54 1xq5A1 ASP 75 H -0.02 0.10 -0.58 -0.55 8.40 7.35 1xq5A1 ASP 75 HA -0.01 0.07 0.37 -0.75 4.63 4.30 1xq5A1 ASP 75 HB2 -0.02 0.02 0.01 -0.04 2.71 2.68 1xq5A1 ASP 75 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.63 1xq5A1 ASP 76 H -0.01 0.48 -0.33 -0.55 8.40 7.99 1xq5A1 ASP 76 HA -0.01 0.07 0.62 -0.75 4.63 4.55 1xq5A1 ASP 76 HB2 -0.01 0.08 -0.15 -0.04 2.71 2.59 1xq5A1 ASP 76 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.81 1xq5A1 LEU 77 H -0.03 0.20 0.05 -0.55 8.37 8.04 1xq5A1 LEU 77 HA -0.04 0.18 0.42 -0.75 4.35 4.16 1xq5A1 LEU 77 HB2 -0.06 -0.02 0.07 -0.04 1.64 1.59 1xq5A1 LEU 77 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.48 1xq5A1 LEU 77 HG -0.01 0.10 -0.06 -0.04 1.64 1.62 1xq5A1 LEU 77 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1xq5A1 LEU 77 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.71 1xq5A1 ASN 78 H -0.03 0.07 -0.05 -0.55 8.53 7.98 1xq5A1 ASN 78 HA -0.03 0.13 0.44 -0.75 4.76 4.56 1xq5A1 ASN 78 HB2 -0.01 -0.07 0.11 -0.04 2.88 2.87 1xq5A1 ASN 78 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 1xq5A1 ASN 78 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.02 1xq5A1 ASN 78 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1xq5A1 ALA 79 H -0.01 0.07 -0.21 -0.55 8.40 7.70 1xq5A1 ALA 79 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1xq5A1 ALA 79 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1xq5A1 GLY 80 H -0.02 0.34 -0.21 -0.55 8.43 8.00 1xq5A1 GLY 80 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 1xq5A1 GLY 80 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 1xq5A1 LEU 81 H -0.03 0.49 -0.25 -0.55 8.37 8.04 1xq5A1 LEU 81 HA -0.01 0.10 0.77 -0.75 4.35 4.45 1xq5A1 LEU 81 HB2 -0.07 0.16 -0.01 -0.04 1.64 1.69 1xq5A1 LEU 81 HB3 -0.07 -0.11 0.09 -0.04 1.64 1.51 1xq5A1 LEU 81 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 1xq5A1 LEU 81 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1xq5A1 LEU 81 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1xq5A1 LEU 82 H 0.00 0.41 -0.31 -0.55 8.37 7.92 1xq5A1 LEU 82 HA 0.02 0.09 0.35 -0.75 4.35 4.06 1xq5A1 LEU 82 HB2 0.01 0.16 0.18 -0.04 1.64 1.95 1xq5A1 LEU 82 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 1xq5A1 LEU 82 HG 0.03 -0.03 0.05 -0.04 1.64 1.66 1xq5A1 LEU 82 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1xq5A1 LEU 82 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 1xq5A1 ALA 83 H 0.03 0.19 -0.16 -0.55 8.40 7.91 1xq5A1 ALA 83 HA 0.04 0.07 0.35 -0.75 4.34 4.04 1xq5A1 ALA 83 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1xq5A1 LEU 84 H 0.05 0.12 -0.19 -0.55 8.37 7.80 1xq5A1 LEU 84 HA 0.16 0.02 0.52 -0.75 4.35 4.29 1xq5A1 LEU 84 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 1xq5A1 LEU 84 HB3 0.13 0.01 0.04 -0.04 1.64 1.79 1xq5A1 LEU 84 HG 0.08 -0.06 0.02 -0.04 1.64 1.64 1xq5A1 LEU 84 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1xq5A1 LEU 84 HD23 0.21 -0.00 0.02 -0.04 0.89 1.08 1xq5A1 SER 85 H 0.05 0.68 -0.09 -0.55 8.46 8.55 1xq5A1 SER 85 HA 0.11 0.11 0.49 -0.75 4.49 4.45 1xq5A1 SER 85 HB2 0.02 0.15 0.16 -0.04 3.95 4.24 1xq5A1 SER 85 HB3 0.06 0.04 0.19 -0.04 3.93 4.18 1xq5A1 GLU 86 H 0.09 0.64 -0.00 -0.55 8.60 8.78 1xq5A1 GLU 86 HA 0.20 0.05 0.47 -0.75 4.29 4.25 1xq5A1 GLU 86 HB2 0.08 0.14 0.22 -0.04 2.09 2.49 1xq5A1 GLU 86 HB3 0.12 -0.07 0.01 -0.04 1.99 2.02 1xq5A1 GLU 86 HG2 0.10 0.05 0.11 -0.04 2.34 2.55 1xq5A1 GLU 86 HG3 0.05 -0.05 0.03 -0.04 2.34 2.34 1xq5A1 LEU 87 H 0.08 0.48 -0.24 -0.55 8.37 8.16 1xq5A1 LEU 87 HA 0.02 -0.06 0.46 -0.75 4.35 4.02 1xq5A1 LEU 87 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 1xq5A1 LEU 87 HB3 0.01 0.11 0.21 -0.04 1.64 1.92 1xq5A1 LEU 87 HG -0.25 0.00 -0.17 -0.04 1.64 1.18 1xq5A1 LEU 87 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 1xq5A1 LEU 87 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1xq5A1 HIS 88 H 0.18 0.65 -0.05 -0.55 8.41 8.65 1xq5A1 HIS 88 HA 0.06 -0.01 0.46 -0.75 4.63 4.38 1xq5A1 HIS 88 HB2 0.24 0.19 0.15 -0.04 3.26 3.80 1xq5A1 HIS 88 HB3 0.43 -0.05 0.05 -0.04 3.20 3.58 1xq5A1 HIS 88 HD2 0.15 -0.02 -0.04 -0.04 6.97 7.01 1xq5A1 HIS 88 HE1 0.10 -0.05 -0.01 -0.04 7.75 7.74 1xq5A1 ALA 89 H -0.15 0.42 -0.34 -0.55 8.40 7.77 1xq5A1 ALA 89 HA -1.08 0.07 0.72 -0.75 4.34 3.31 1xq5A1 ALA 89 HB3 -1.24 0.00 0.03 -0.04 1.41 0.16 1xq5A1 PHE 90 H -0.08 0.63 0.18 -0.55 8.34 8.51 1xq5A1 PHE 90 HA -0.08 0.20 0.58 -0.75 4.62 4.56 1xq5A1 PHE 90 HB2 -0.06 0.03 0.14 -0.04 3.15 3.21 1xq5A1 PHE 90 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.98 1xq5A1 PHE 90 HD2 -0.07 0.03 0.08 -0.04 7.28 7.28 1xq5A1 PHE 90 HE2 -0.06 -0.00 0.04 -0.04 7.38 7.31 1xq5A1 PHE 90 HZ -0.05 0.03 -0.00 -0.04 7.32 7.25 1xq5A1 THR 91 H 0.03 0.24 0.21 -0.55 8.28 8.21 1xq5A1 THR 91 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1xq5A1 THR 91 HB -0.04 0.11 0.19 -0.04 4.32 4.54 1xq5A1 THR 91 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 1xq5A1 LEU 92 H -0.05 0.34 0.01 -0.55 8.37 8.13 1xq5A1 LEU 92 HA -0.03 0.15 0.67 -0.75 4.35 4.39 1xq5A1 LEU 92 HB2 -0.08 0.02 -0.05 -0.04 1.64 1.50 1xq5A1 LEU 92 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1xq5A1 LEU 92 HG -0.14 0.02 -0.09 -0.04 1.64 1.39 1xq5A1 LEU 92 HD13 -0.34 -0.03 -0.12 -0.04 0.93 0.40 1xq5A1 LEU 92 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 1xq5A1 ARG 93 H -0.05 -0.06 -0.54 -0.55 8.46 7.26 1xq5A1 ARG 93 HA -0.06 0.27 0.30 -0.75 4.34 4.10 1xq5A1 ARG 93 HB2 -0.02 0.06 -0.02 -0.04 1.90 1.88 1xq5A1 ARG 93 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 1xq5A1 ARG 93 HG2 0.04 -0.13 -0.04 -0.04 1.67 1.50 1xq5A1 ARG 93 HG3 0.01 0.06 -0.04 -0.04 1.67 1.65 1xq5A1 ARG 93 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1xq5A1 ARG 93 HD3 0.00 -0.11 0.01 -0.04 3.22 3.08 1xq5A1 VAL 94 H 0.11 0.79 0.18 -0.55 8.24 8.77 1xq5A1 VAL 94 HA -0.12 0.09 0.66 -0.75 4.13 4.00 1xq5A1 VAL 94 HB 0.09 0.05 0.07 -0.04 2.12 2.29 1xq5A1 VAL 94 HG13 -0.65 -0.03 -0.31 -0.04 0.97 -0.07 1xq5A1 VAL 94 HG23 -0.20 -0.01 -0.11 -0.04 0.95 0.58 1xq5A1 ASP 95 H 0.07 0.16 0.12 -0.55 8.40 8.20 1xq5A1 ASP 95 HA -0.06 0.16 0.55 -0.75 4.63 4.52 1xq5A1 ASP 95 HB2 0.07 0.11 0.15 -0.04 2.71 2.99 1xq5A1 ASP 95 HB3 -0.05 -0.08 0.13 -0.04 2.70 2.66 1xq5A1 PRO 96 HA -0.84 0.06 0.40 -0.51 4.44 3.55 1xq5A1 PRO 96 HB2 -0.22 -0.04 0.06 -0.04 2.28 2.04 1xq5A1 PRO 96 HB3 -0.20 0.04 0.08 -0.04 2.02 1.90 1xq5A1 PRO 96 HG2 -0.61 0.04 0.11 -0.04 2.03 1.53 1xq5A1 PRO 96 HG3 -1.36 0.14 0.12 -0.04 2.03 0.88 1xq5A1 PRO 96 HD2 -0.19 0.01 0.24 -0.04 3.68 3.70 1xq5A1 PRO 96 HD3 -0.17 0.41 0.37 -0.04 3.65 4.22 1xq5A1 ALA 97 H -0.17 0.14 -0.25 -0.55 8.40 7.57 1xq5A1 ALA 97 HA -0.10 0.03 0.43 -0.75 4.34 3.95 1xq5A1 ALA 97 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 1xq5A1 ASN 98 H -0.36 0.79 -0.39 -0.55 8.53 8.02 1xq5A1 ASN 98 HA -0.16 0.03 0.43 -0.75 4.76 4.31 1xq5A1 ASN 98 HB2 -0.45 0.21 0.03 -0.04 2.88 2.63 1xq5A1 ASN 98 HB3 -0.21 -0.06 0.01 -0.04 2.79 2.49 1xq5A1 ASN 98 HD21 0.15 -0.00 -0.02 -0.04 7.03 7.12 1xq5A1 ASN 98 HD22 -0.25 0.05 0.06 -0.04 7.74 7.56 1xq5A1 PHE 99 H -0.45 0.50 -0.07 -0.55 8.34 7.77 1xq5A1 PHE 99 HA -0.10 0.04 0.41 -0.75 4.62 4.22 1xq5A1 PHE 99 HB2 -0.11 0.05 0.10 -0.04 3.15 3.15 1xq5A1 PHE 99 HB3 -0.10 -0.04 0.05 -0.04 3.06 2.93 1xq5A1 PHE 99 HD2 -0.16 -0.02 0.00 -0.04 7.28 7.06 1xq5A1 PHE 99 HE2 -0.33 0.01 -0.10 -0.04 7.38 6.91 1xq5A1 PHE 99 HZ 0.12 0.08 -0.12 -0.04 7.32 7.36 1xq5A1 LYS 100 H 0.00 0.29 -0.20 -0.55 8.42 7.95 1xq5A1 LYS 100 HA 0.01 0.05 0.42 -0.75 4.32 4.05 1xq5A1 LYS 100 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1xq5A1 LYS 100 HB3 -0.04 0.13 0.07 -0.04 1.79 1.91 1xq5A1 LYS 100 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 1xq5A1 LYS 100 HG3 -0.07 0.00 -0.45 -0.04 1.46 0.90 1xq5A1 LYS 100 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.62 1xq5A1 LYS 100 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1xq5A1 LYS 100 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.97 1xq5A1 LYS 100 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1xq5A1 ILE 101 H -0.12 0.22 -0.27 -0.55 8.25 7.53 1xq5A1 ILE 101 HA -0.31 0.04 0.49 -0.75 4.18 3.64 1xq5A1 ILE 101 HB -0.19 0.16 0.16 -0.04 1.89 1.98 1xq5A1 ILE 101 HG12 -0.42 -0.02 0.02 -0.04 1.49 1.03 1xq5A1 ILE 101 HG13 -0.19 0.09 0.08 -0.04 1.21 1.15 1xq5A1 ILE 101 HG23 -0.69 -0.00 -0.11 -0.04 0.93 0.08 1xq5A1 ILE 101 HD13 -0.14 -0.00 -0.02 -0.04 0.88 0.68 1xq5A1 LEU 102 H -0.06 0.50 -0.08 -0.55 8.37 8.17 1xq5A1 LEU 102 HA -0.03 0.03 0.41 -0.75 4.35 4.01 1xq5A1 LEU 102 HB2 0.03 0.04 0.09 -0.04 1.64 1.75 1xq5A1 LEU 102 HB3 0.02 0.09 0.07 -0.04 1.64 1.78 1xq5A1 LEU 102 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 1xq5A1 LEU 102 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 1xq5A1 LEU 102 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 1xq5A1 SER 103 H -0.06 0.49 -0.22 -0.55 8.46 8.13 1xq5A1 SER 103 HA -0.47 0.00 0.32 -0.75 4.49 3.59 1xq5A1 SER 103 HB2 -0.04 0.07 0.09 -0.04 3.95 4.03 1xq5A1 SER 103 HB3 -0.27 -0.07 0.00 -0.04 3.93 3.56 1xq5A1 HIS 104 H 0.02 0.64 -0.14 -0.55 8.41 8.38 1xq5A1 HIS 104 HA -0.01 -0.02 0.45 -0.75 4.63 4.30 1xq5A1 HIS 104 HB2 -0.02 0.01 0.12 -0.04 3.26 3.33 1xq5A1 HIS 104 HB3 -0.10 0.16 0.19 -0.04 3.20 3.41 1xq5A1 HIS 104 HD2 0.18 0.03 -0.10 -0.04 6.97 7.04 1xq5A1 HIS 104 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.74 1xq5A1 CYS 105 H -0.02 0.61 -0.15 -0.55 8.50 8.39 1xq5A1 CYS 105 HA -0.11 -0.01 0.38 -0.75 4.58 4.08 1xq5A1 CYS 105 HB2 -0.01 0.11 0.14 -0.04 2.97 3.17 1xq5A1 CYS 105 HB3 0.02 -0.01 0.08 -0.04 2.97 3.02 1xq5A1 ILE 106 H -0.12 0.62 -0.10 -0.55 8.25 8.10 1xq5A1 ILE 106 HA -0.02 0.00 0.61 -0.75 4.18 4.01 1xq5A1 ILE 106 HB -0.37 0.12 0.13 -0.04 1.89 1.73 1xq5A1 ILE 106 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 1xq5A1 ILE 106 HG13 -0.05 0.09 0.03 -0.04 1.21 1.24 1xq5A1 ILE 106 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.90 1xq5A1 ILE 106 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 1xq5A1 LEU 107 H -0.14 0.65 -0.07 -0.55 8.37 8.26 1xq5A1 LEU 107 HA 0.23 -0.00 0.38 -0.75 4.35 4.21 1xq5A1 LEU 107 HB2 0.00 0.13 0.17 -0.04 1.64 1.91 1xq5A1 LEU 107 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.70 1xq5A1 LEU 107 HG 0.00 0.14 0.03 -0.04 1.64 1.77 1xq5A1 LEU 107 HD13 0.34 -0.02 -0.08 -0.04 0.93 1.12 1xq5A1 LEU 107 HD23 0.61 -0.02 -0.06 -0.04 0.89 1.38 1xq5A1 VAL 108 H -0.22 0.74 -0.02 -0.55 8.24 8.18 1xq5A1 VAL 108 HA -0.24 0.00 0.48 -0.75 4.13 3.62 1xq5A1 VAL 108 HB -0.19 0.08 0.09 -0.04 2.12 2.06 1xq5A1 VAL 108 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.67 1xq5A1 VAL 108 HG23 -0.43 0.03 0.00 -0.04 0.95 0.51 1xq5A1 LEU 109 H -0.07 0.56 -0.22 -0.55 8.37 8.09 1xq5A1 LEU 109 HA -0.04 -0.00 0.43 -0.75 4.35 3.98 1xq5A1 LEU 109 HB2 -0.02 0.07 0.12 -0.04 1.64 1.78 1xq5A1 LEU 109 HB3 0.00 0.08 0.18 -0.04 1.64 1.87 1xq5A1 LEU 109 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 1xq5A1 LEU 109 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 1xq5A1 LEU 109 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1xq5A1 LEU 110 H 0.03 0.67 -0.13 -0.55 8.37 8.40 1xq5A1 LEU 110 HA 0.21 -0.03 0.35 -0.75 4.35 4.13 1xq5A1 LEU 110 HB2 0.31 0.13 0.12 -0.04 1.64 2.16 1xq5A1 LEU 110 HB3 0.42 -0.06 -0.06 -0.04 1.64 1.90 1xq5A1 LEU 110 HG 0.11 0.17 0.03 -0.04 1.64 1.91 1xq5A1 LEU 110 HD13 0.19 -0.02 -0.11 -0.04 0.93 0.95 1xq5A1 LEU 110 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 1xq5A1 ALA 111 H -0.32 0.53 -0.26 -0.55 8.40 7.80 1xq5A1 ALA 111 HA -0.37 -0.01 0.18 -0.75 4.34 3.38 1xq5A1 ALA 111 HB3 -0.80 0.01 0.05 -0.04 1.41 0.63 1xq5A1 VAL 112 H -0.10 0.46 -0.29 -0.55 8.24 7.76 1xq5A1 VAL 112 HA -0.07 0.02 0.51 -0.75 4.13 3.83 1xq5A1 VAL 112 HB -0.05 -0.08 0.07 -0.04 2.12 2.02 1xq5A1 VAL 112 HG13 -0.07 0.04 0.03 -0.04 0.97 0.93 1xq5A1 VAL 112 HG23 -0.04 0.11 0.03 -0.04 0.95 1.01 1xq5A1 LYS 113 H -0.00 0.31 -0.30 -0.55 8.42 7.87 1xq5A1 LYS 113 HA -0.19 0.09 0.70 -0.75 4.32 4.16 1xq5A1 LYS 113 HB2 -0.06 -0.00 0.02 -0.04 1.87 1.79 1xq5A1 LYS 113 HB3 0.06 0.07 0.09 -0.04 1.79 1.98 1xq5A1 LYS 113 HG2 -0.30 -0.05 -0.04 -0.04 1.46 1.03 1xq5A1 LYS 113 HG3 -0.73 -0.01 0.02 -0.04 1.46 0.70 1xq5A1 LYS 113 HD2 -0.18 -0.05 0.00 -0.04 1.69 1.43 1xq5A1 LYS 113 HD3 -0.15 0.03 -0.01 -0.04 1.68 1.52 1xq5A1 LYS 113 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1xq5A1 LYS 113 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1xq5A1 PHE 114 H 0.19 0.72 0.07 -0.55 8.34 8.76 1xq5A1 PHE 114 HA 0.05 0.17 0.91 -0.75 4.62 5.00 1xq5A1 PHE 114 HB2 0.17 0.09 0.08 -0.04 3.15 3.45 1xq5A1 PHE 114 HB3 0.11 -0.13 0.13 -0.04 3.06 3.13 1xq5A1 PHE 114 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 1xq5A1 PHE 114 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 1xq5A1 PHE 114 HZ -0.06 -0.05 -0.05 -0.04 7.32 7.11 1xq5A1 PRO 115 HA 0.14 0.09 0.25 -0.51 4.44 4.41 1xq5A1 PRO 115 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.22 1xq5A1 PRO 115 HB3 0.01 0.21 0.11 -0.04 2.02 2.31 1xq5A1 PRO 115 HG2 0.04 -0.12 0.03 -0.04 2.03 1.94 1xq5A1 PRO 115 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1xq5A1 PRO 115 HD2 -0.02 0.21 -0.22 -0.04 3.68 3.60 1xq5A1 PRO 115 HD3 -0.02 0.26 -0.41 -0.04 3.65 3.44 1xq5A1 LYS 116 H 0.13 0.16 -0.24 -0.55 8.42 7.91 1xq5A1 LYS 116 HA 0.10 0.07 0.34 -0.75 4.32 4.08 1xq5A1 LYS 116 HB2 0.11 0.03 -0.04 -0.04 1.87 1.92 1xq5A1 LYS 116 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1xq5A1 LYS 116 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 1xq5A1 LYS 116 HG3 0.06 -0.04 0.02 -0.04 1.46 1.47 1xq5A1 LYS 116 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1xq5A1 LYS 116 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1xq5A1 LYS 116 HE2 0.14 -0.03 -0.08 -0.04 2.99 2.99 1xq5A1 LYS 116 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 1xq5A1 ASP 117 H 0.27 0.52 -0.41 -0.55 8.40 8.22 1xq5A1 ASP 117 HA 0.11 0.05 0.58 -0.75 4.63 4.62 1xq5A1 ASP 117 HB2 0.27 0.25 0.06 -0.04 2.71 3.25 1xq5A1 ASP 117 HB3 0.13 -0.07 0.08 -0.04 2.70 2.81 1xq5A1 PHE 118 H 0.35 0.61 -0.40 -0.55 8.34 8.34 1xq5A1 PHE 118 HA 0.12 0.08 0.77 -0.75 4.62 4.84 1xq5A1 PHE 118 HB2 0.08 0.16 0.16 -0.04 3.15 3.51 1xq5A1 PHE 118 HB3 0.06 -0.06 0.13 -0.04 3.06 3.16 1xq5A1 PHE 118 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.13 1xq5A1 PHE 118 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.14 1xq5A1 PHE 118 HZ 0.09 -0.03 0.00 -0.04 7.32 7.35 1xq5A1 THR 119 H 0.01 0.19 -0.32 -0.55 8.28 7.62 1xq5A1 THR 119 HA 0.08 0.20 0.62 -0.75 4.39 4.53 1xq5A1 THR 119 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1xq5A1 THR 119 HG23 0.04 0.06 0.01 -0.04 1.22 1.28 1xq5A1 PRO 120 HA 0.09 0.12 0.59 -0.51 4.44 4.73 1xq5A1 PRO 120 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1xq5A1 PRO 120 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1xq5A1 PRO 120 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 1xq5A1 PRO 120 HG3 0.07 0.10 0.08 -0.04 2.03 2.24 1xq5A1 PRO 120 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 1xq5A1 PRO 120 HD3 0.07 0.23 0.20 -0.04 3.65 4.10 1xq5A1 GLU 121 H -0.02 0.13 -0.16 -0.55 8.60 8.00 1xq5A1 GLU 121 HA -0.06 0.12 0.41 -0.75 4.29 4.00 1xq5A1 GLU 121 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 1xq5A1 GLU 121 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.90 1xq5A1 GLU 121 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 1xq5A1 GLU 121 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.23 1xq5A1 VAL 122 H -0.14 0.08 -0.16 -0.55 8.24 7.47 1xq5A1 VAL 122 HA -0.40 0.04 0.56 -0.75 4.13 3.57 1xq5A1 VAL 122 HB -0.24 -0.07 0.20 -0.04 2.12 1.97 1xq5A1 VAL 122 HG13 -1.23 0.19 -0.19 -0.04 0.97 -0.30 1xq5A1 VAL 122 HG23 -0.14 0.00 0.09 -0.04 0.95 0.86 1xq5A1 HIS 123 H -0.14 0.56 -0.12 -0.55 8.41 8.17 1xq5A1 HIS 123 HA -0.22 0.03 0.43 -0.75 4.63 4.11 1xq5A1 HIS 123 HB2 0.13 0.07 0.06 -0.04 3.26 3.48 1xq5A1 HIS 123 HB3 0.02 0.08 0.14 -0.04 3.20 3.39 1xq5A1 HIS 123 HD2 0.20 0.03 -0.04 -0.04 6.97 7.12 1xq5A1 HIS 123 HE1 0.22 -0.01 -0.05 -0.04 7.75 7.86 1xq5A1 ILE 124 H -0.07 0.58 -0.20 -0.55 8.25 8.00 1xq5A1 ILE 124 HA -0.06 0.00 0.45 -0.75 4.18 3.82 1xq5A1 ILE 124 HB -0.08 -0.03 0.08 -0.04 1.89 1.82 1xq5A1 ILE 124 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 1xq5A1 ILE 124 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.87 1xq5A1 ILE 124 HG23 -0.07 0.38 0.20 -0.04 0.93 1.40 1xq5A1 ILE 124 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.80 1xq5A1 SER 125 H -0.18 0.38 -0.21 -0.55 8.46 7.90 1xq5A1 SER 125 HA -0.02 -0.05 0.50 -0.75 4.49 4.17 1xq5A1 SER 125 HB2 -0.22 0.15 0.19 -0.04 3.95 4.03 1xq5A1 SER 125 HB3 -0.05 -0.02 0.17 -0.04 3.93 3.99 1xq5A1 TYR 126 H -0.18 0.60 -0.05 -0.55 8.29 8.11 1xq5A1 TYR 126 HA -0.03 0.00 0.32 -0.75 4.56 4.10 1xq5A1 TYR 126 HB2 0.17 0.09 0.16 -0.04 3.06 3.43 1xq5A1 TYR 126 HB3 0.25 -0.04 0.02 -0.04 2.98 3.17 1xq5A1 TYR 126 HD2 -0.37 -0.07 -0.10 -0.04 7.15 6.57 1xq5A1 TYR 126 HE2 -0.52 0.06 -0.19 -0.04 6.85 6.16 1xq5A1 ASP 127 H 0.27 0.75 -0.09 -0.55 8.40 8.78 1xq5A1 ASP 127 HA 0.37 -0.01 0.38 -0.75 4.63 4.62 1xq5A1 ASP 127 HB2 0.27 0.06 0.06 -0.04 2.71 3.05 1xq5A1 ASP 127 HB3 0.11 0.08 0.06 -0.04 2.70 2.90 1xq5A1 LYS 128 H 0.10 0.49 -0.24 -0.55 8.42 8.22 1xq5A1 LYS 128 HA 0.05 0.02 0.43 -0.75 4.32 4.07 1xq5A1 LYS 128 HB2 0.04 0.10 0.19 -0.04 1.87 2.15 1xq5A1 LYS 128 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.72 1xq5A1 LYS 128 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1xq5A1 LYS 128 HG3 0.02 0.17 0.08 -0.04 1.46 1.69 1xq5A1 LYS 128 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1xq5A1 LYS 128 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.54 1xq5A1 LYS 128 HE2 0.01 -0.06 -0.10 -0.04 2.99 2.80 1xq5A1 LYS 128 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1xq5A1 PHE 129 H 0.16 0.58 -0.11 -0.55 8.34 8.42 1xq5A1 PHE 129 HA -0.12 0.00 0.50 -0.75 4.62 4.25 1xq5A1 PHE 129 HB2 -0.17 -0.00 0.09 -0.04 3.15 3.03 1xq5A1 PHE 129 HB3 -0.31 0.17 0.21 -0.04 3.06 3.09 1xq5A1 PHE 129 HD2 -0.76 0.01 -0.02 -0.04 7.28 6.47 1xq5A1 PHE 129 HE2 -0.58 0.04 -0.16 -0.04 7.38 6.65 1xq5A1 PHE 129 HZ -0.54 0.04 -0.14 -0.04 7.32 6.64 1xq5A1 PHE 130 H 0.03 0.67 -0.04 -0.55 8.34 8.45 1xq5A1 PHE 130 HA -0.38 0.00 0.31 -0.75 4.62 3.80 1xq5A1 PHE 130 HB2 0.08 0.09 0.10 -0.04 3.15 3.38 1xq5A1 PHE 130 HB3 -0.01 -0.07 0.03 -0.04 3.06 2.97 1xq5A1 PHE 130 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 1xq5A1 PHE 130 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.40 1xq5A1 PHE 130 HZ 0.36 0.01 -0.08 -0.04 7.32 7.58 1xq5A1 SER 131 H 0.07 0.53 -0.33 -0.55 8.46 8.19 1xq5A1 SER 131 HA 0.03 -0.01 0.45 -0.75 4.49 4.20 1xq5A1 SER 131 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 1xq5A1 SER 131 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 1xq5A1 ALA 132 H -0.06 0.62 -0.10 -0.55 8.40 8.31 1xq5A1 ALA 132 HA -0.07 -0.00 0.45 -0.75 4.34 3.97 1xq5A1 ALA 132 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 1xq5A1 LEU 133 H -0.33 0.71 -0.09 -0.55 8.37 8.11 1xq5A1 LEU 133 HA -0.28 0.01 0.48 -0.75 4.35 3.80 1xq5A1 LEU 133 HB2 -0.42 0.12 0.16 -0.04 1.64 1.46 1xq5A1 LEU 133 HB3 -0.18 0.05 -0.04 -0.04 1.64 1.44 1xq5A1 LEU 133 HG -0.32 -0.02 -0.06 -0.04 1.64 1.20 1xq5A1 LEU 133 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.58 1xq5A1 LEU 133 HD23 -0.86 0.01 -0.05 -0.04 0.89 -0.05 1xq5A1 ALA 134 H -0.12 0.55 -0.20 -0.55 8.40 8.09 1xq5A1 ALA 134 HA -0.33 -0.00 0.28 -0.75 4.34 3.53 1xq5A1 ALA 134 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1xq5A1 ARG 135 H -0.09 0.58 -0.15 -0.55 8.46 8.24 1xq5A1 ARG 135 HA -0.06 -0.00 0.33 -0.75 4.34 3.86 1xq5A1 ARG 135 HB2 -0.06 0.10 0.17 -0.04 1.90 2.07 1xq5A1 ARG 135 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 1xq5A1 ARG 135 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.55 1xq5A1 ARG 135 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 1xq5A1 ARG 135 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 1xq5A1 ARG 135 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1xq5A1 ALA 136 H -0.13 0.55 -0.31 -0.55 8.40 7.96 1xq5A1 ALA 136 HA -0.06 -0.05 0.42 -0.75 4.34 3.90 1xq5A1 ALA 136 HB3 -0.11 0.03 -0.06 -0.04 1.41 1.23 1xq5A1 LEU 137 H -0.29 0.52 -0.20 -0.55 8.37 7.86 1xq5A1 LEU 137 HA -0.16 0.01 0.42 -0.75 4.35 3.86 1xq5A1 LEU 137 HB2 -1.01 0.11 0.13 -0.04 1.64 0.84 1xq5A1 LEU 137 HB3 -0.96 -0.05 0.01 -0.04 1.64 0.60 1xq5A1 LEU 137 HG -0.34 0.06 -0.02 -0.04 1.64 1.31 1xq5A1 LEU 137 HD13 -0.61 -0.02 -0.09 -0.04 0.93 0.17 1xq5A1 LEU 137 HD23 -0.26 -0.01 -0.11 -0.04 0.89 0.46 1xq5A1 ALA 138 H -0.16 0.39 -0.33 -0.55 8.40 7.75 1xq5A1 ALA 138 HA -0.02 0.08 0.60 -0.75 4.34 4.25 1xq5A1 ALA 138 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.38 1xq5A1 GLU 139 H 0.03 0.36 -0.49 -0.55 8.60 7.94 1xq5A1 GLU 139 HA 0.06 0.02 0.19 -0.75 4.29 3.80 1xq5A1 GLU 139 HB2 0.02 0.22 0.17 -0.04 2.09 2.46 1xq5A1 GLU 139 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 1xq5A1 GLU 139 HG2 -0.01 0.21 0.07 -0.04 2.34 2.57 1xq5A1 GLU 139 HG3 -0.00 -0.12 0.07 -0.04 2.34 2.25 1xq5A1 LYS 140 H 0.17 0.18 -0.35 -0.55 8.42 7.87 1xq5A1 LYS 140 HA 0.12 0.19 0.49 -0.75 4.32 4.37 1xq5A1 LYS 140 HB2 0.08 0.04 -0.19 -0.04 1.87 1.76 1xq5A1 LYS 140 HB3 0.21 -0.02 0.10 -0.04 1.79 2.04 1xq5A1 LYS 140 HG2 0.08 -0.02 -0.06 -0.04 1.46 1.42 1xq5A1 LYS 140 HG3 0.09 0.01 0.03 -0.04 1.46 1.55 1xq5A1 LYS 140 HD2 0.07 0.05 -0.22 -0.04 1.69 1.54 1xq5A1 LYS 140 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1xq5A1 LYS 140 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 1xq5A1 LYS 140 HE3 0.11 0.05 -0.01 -0.04 2.99 3.10 1xq5A1 TYR 141 H 0.32 0.44 -0.37 -0.55 8.29 8.14 1xq5A1 TYR 141 HA -0.20 0.06 0.50 -0.75 4.56 4.17 1xq5A1 TYR 141 HB2 -0.00 0.14 0.12 -0.04 3.06 3.28 1xq5A1 TYR 141 HB3 -0.04 -0.07 0.02 -0.04 2.98 2.85 1xq5A1 TYR 141 HD2 -0.03 -0.05 -0.03 -0.04 7.15 7.00 1xq5A1 TYR 141 HE2 0.05 0.18 0.04 -0.04 6.85 7.07 1xq5A1 ARG 142 H 0.14 0.39 -0.20 -0.55 8.46 8.23 1xq5A1 ARG 142 HA 0.11 0.15 0.37 -0.75 4.34 4.21 1xq5A1 ARG 142 HB2 0.07 -0.02 0.03 -0.04 1.90 1.94 1xq5A1 ARG 142 HB3 0.09 0.12 -0.32 -0.04 1.80 1.64 1xq5A1 ARG 142 HG2 0.09 -0.00 -0.08 -0.04 1.67 1.63 1xq5A1 ARG 142 HG3 0.06 0.00 0.00 -0.04 1.67 1.70 1xq5A1 ARG 142 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.19 1xq5A1 ARG 142 HD3 0.05 0.01 -0.07 -0.04 3.22 3.17