============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 26 1.000 -25.713 -0.984 27.974 -99.200 -91.000 PHE 48 1.000 -10.339 -2.630 23.318 -99.200 -91.000 TYR 49 0.840 -9.562 1.619 20.435 -99.200 -91.000 TRP 55 1.040 -10.056 0.423 13.321 -99.200 -91.000 TRP6 55 1.020 -8.820 2.009 14.582 -99.200 -91.000 TYR 67 0.840 -8.964 17.715 9.918 -99.200 -91.000 TYR 97 0.840 -12.122 10.053 25.596 -99.200 -91.000 HIS 125 0.900 -23.499 16.876 15.722 -99.200 -91.000 TYR 136 0.840 -27.200 9.538 30.111 -99.200 -91.000 PHE 152 1.000 -13.173 14.131 25.721 -99.200 -91.000 HIS 156 0.900 -14.703 -0.314 21.567 -99.200 -91.000 PHE 170 1.000 -6.366 -5.682 25.311 -99.200 -91.000 TRP 171 1.040 -10.502 -4.468 27.804 -99.200 -91.000 TRP6 171 1.020 -8.965 -3.045 28.899 -99.200 -91.000 PHE 172 1.000 -13.622 -8.282 31.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqiA1 PRO 14 HA -0.00 -0.09 0.21 -0.51 4.44 4.05 1xqiA1 PRO 14 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 1xqiA1 PRO 14 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 1xqiA1 PRO 14 HG2 0.00 -0.01 0.03 -0.04 2.03 2.00 1xqiA1 PRO 14 HG3 -0.00 0.00 0.02 -0.04 2.03 2.01 1xqiA1 PRO 14 HD2 0.00 -0.03 0.03 -0.04 3.68 3.64 1xqiA1 PRO 14 HD3 -0.00 -0.00 0.02 -0.04 3.65 3.63 1xqiA1 VAL 15 H -0.01 0.09 0.06 -0.55 8.24 7.83 1xqiA1 VAL 15 HA -0.00 -0.03 0.06 -0.75 4.13 3.41 1xqiA1 VAL 15 HB -0.01 0.08 0.01 -0.04 2.12 2.15 1xqiA1 VAL 15 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1xqiA1 VAL 15 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1xqiA1 GLU 16 H -0.01 -0.03 0.14 -0.55 8.60 8.16 1xqiA1 GLU 16 HA -0.00 0.11 0.41 -0.75 4.29 4.05 1xqiA1 GLU 16 HB2 -0.00 0.06 0.19 -0.04 2.09 2.29 1xqiA1 GLU 16 HB3 -0.01 -0.11 0.26 -0.04 1.99 2.10 1xqiA1 GLU 16 HG2 -0.01 -0.04 -0.13 -0.04 2.34 2.12 1xqiA1 GLU 16 HG3 -0.00 0.10 0.13 -0.04 2.34 2.53 1xqiA1 LYS 17 H -0.00 0.18 0.28 -0.55 8.42 8.32 1xqiA1 LYS 17 HA -0.03 0.32 1.08 -0.75 4.32 4.94 1xqiA1 LYS 17 HB2 -0.00 -0.09 -0.00 -0.04 1.87 1.74 1xqiA1 LYS 17 HB3 -0.01 0.04 -0.13 -0.04 1.79 1.65 1xqiA1 LYS 17 HG2 -0.04 0.03 -0.17 -0.04 1.46 1.24 1xqiA1 LYS 17 HG3 -0.02 0.08 -0.25 -0.04 1.46 1.23 1xqiA1 LYS 17 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.46 1xqiA1 LYS 17 HD3 -0.04 0.05 -0.18 -0.04 1.68 1.46 1xqiA1 LYS 17 HE2 -0.02 0.04 -0.14 -0.04 2.99 2.83 1xqiA1 LYS 17 HE3 -0.02 0.06 -0.12 -0.04 2.99 2.88 1xqiA1 THR 18 H -0.04 0.65 0.36 -0.55 8.28 8.70 1xqiA1 THR 18 HA 0.01 0.05 0.73 -0.75 4.39 4.44 1xqiA1 THR 18 HB -0.03 -0.10 -0.38 -0.04 4.32 3.77 1xqiA1 THR 18 HG23 -0.11 0.07 -0.21 -0.04 1.22 0.93 1xqiA1 LEU 19 H 0.06 0.06 0.20 -0.55 8.37 8.15 1xqiA1 LEU 19 HA 0.07 0.23 0.92 -0.75 4.35 4.82 1xqiA1 LEU 19 HB2 0.22 -0.02 -0.07 -0.04 1.64 1.73 1xqiA1 LEU 19 HB3 0.25 -0.11 0.09 -0.04 1.64 1.83 1xqiA1 LEU 19 HG 0.49 0.02 -0.28 -0.04 1.64 1.83 1xqiA1 LEU 19 HD13 0.21 0.01 -0.36 -0.04 0.93 0.75 1xqiA1 LEU 19 HD23 0.30 0.02 -0.07 -0.04 0.89 1.09 1xqiA1 LEU 20 H -0.00 0.31 0.24 -0.55 8.37 8.36 1xqiA1 LEU 20 HA 0.04 0.39 1.06 -0.75 4.35 5.09 1xqiA1 LEU 20 HB2 -0.15 -0.06 -0.11 -0.04 1.64 1.27 1xqiA1 LEU 20 HB3 -0.09 0.02 0.03 -0.04 1.64 1.56 1xqiA1 LEU 20 HG 0.06 0.07 -0.11 -0.04 1.64 1.62 1xqiA1 LEU 20 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1xqiA1 LEU 20 HD23 0.18 -0.01 -0.22 -0.04 0.89 0.80 1xqiA1 ILE 21 H 0.09 0.50 0.29 -0.55 8.25 8.59 1xqiA1 ILE 21 HA -0.13 0.31 1.13 -0.75 4.18 4.74 1xqiA1 ILE 21 HB 0.03 -0.15 0.10 -0.04 1.89 1.83 1xqiA1 ILE 21 HG12 -0.35 0.05 -0.17 -0.04 1.49 0.98 1xqiA1 ILE 21 HG13 0.10 -0.05 -0.25 -0.04 1.21 0.97 1xqiA1 ILE 21 HG23 -0.24 0.02 -0.29 -0.04 0.93 0.38 1xqiA1 ILE 21 HD13 -0.36 0.00 -0.12 -0.04 0.88 0.36 1xqiA1 LEU 22 H -0.07 0.69 0.31 -0.55 8.37 8.75 1xqiA1 LEU 22 HA -0.01 0.16 0.92 -0.75 4.35 4.67 1xqiA1 LEU 22 HB2 -0.06 -0.01 0.17 -0.04 1.64 1.70 1xqiA1 LEU 22 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 1xqiA1 LEU 22 HG -0.03 -0.03 -0.12 -0.04 1.64 1.42 1xqiA1 LEU 22 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 1xqiA1 LEU 22 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 1xqiA1 LYS 23 H -0.04 0.64 0.28 -0.55 8.42 8.75 1xqiA1 LYS 23 HA -0.19 0.17 0.39 -0.75 4.32 3.93 1xqiA1 LYS 23 HB2 -0.08 -0.20 -0.05 -0.04 1.87 1.50 1xqiA1 LYS 23 HB3 -0.58 0.08 0.03 -0.04 1.79 1.28 1xqiA1 LYS 23 HG2 -0.09 0.03 -0.22 -0.04 1.46 1.14 1xqiA1 LYS 23 HG3 0.01 0.14 -0.43 -0.04 1.46 1.14 1xqiA1 LYS 23 HD2 0.16 -0.18 -0.31 -0.04 1.69 1.33 1xqiA1 LYS 23 HD3 -0.31 0.05 -0.12 -0.04 1.68 1.26 1xqiA1 LYS 23 HE2 0.14 0.02 -0.19 -0.04 2.99 2.91 1xqiA1 LYS 23 HE3 0.19 -0.03 -0.74 -0.04 2.99 2.36 1xqiA1 PRO 24 HA -0.08 0.32 0.19 -0.51 4.44 4.37 1xqiA1 PRO 24 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.20 1xqiA1 PRO 24 HB3 -0.05 -0.01 -0.09 -0.04 2.02 1.84 1xqiA1 PRO 24 HG2 -0.17 0.38 0.24 -0.04 2.03 2.44 1xqiA1 PRO 24 HG3 -0.14 0.17 -0.10 -0.04 2.03 1.92 1xqiA1 PRO 24 HD2 -0.75 0.05 0.14 -0.04 3.68 3.08 1xqiA1 PRO 24 HD3 -0.38 0.08 0.11 -0.04 3.65 3.42 1xqiA1 ASP 25 H 0.01 0.13 -0.13 -0.55 8.40 7.85 1xqiA1 ASP 25 HA 0.02 0.08 0.40 -0.75 4.63 4.38 1xqiA1 ASP 25 HB2 0.07 0.05 0.01 -0.04 2.71 2.79 1xqiA1 ASP 25 HB3 -0.14 0.05 0.10 -0.04 2.70 2.67 1xqiA1 ALA 26 H 0.00 0.11 -0.14 -0.55 8.40 7.83 1xqiA1 ALA 26 HA -0.00 0.04 0.35 -0.75 4.34 3.97 1xqiA1 ALA 26 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1xqiA1 VAL 27 H -0.04 0.58 -0.27 -0.55 8.24 7.95 1xqiA1 VAL 27 HA -0.04 -0.10 0.51 -0.75 4.13 3.74 1xqiA1 VAL 27 HB -0.05 0.25 0.03 -0.04 2.12 2.31 1xqiA1 VAL 27 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 1xqiA1 VAL 27 HG23 -0.07 -0.01 -0.27 -0.04 0.95 0.56 1xqiA1 ALA 28 H -0.01 0.64 -0.11 -0.55 8.40 8.37 1xqiA1 ALA 28 HA -0.00 0.00 0.28 -0.75 4.34 3.86 1xqiA1 ALA 28 HB3 0.02 0.00 0.12 -0.04 1.41 1.50 1xqiA1 ARG 29 H 0.00 0.45 -0.12 -0.55 8.46 8.24 1xqiA1 ARG 29 HA 0.02 0.10 0.55 -0.75 4.34 4.25 1xqiA1 ARG 29 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 1xqiA1 ARG 29 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 1xqiA1 ARG 29 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1xqiA1 ARG 29 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 1xqiA1 ARG 29 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.19 1xqiA1 ARG 29 HD3 0.07 -0.03 -0.11 -0.04 3.22 3.11 1xqiA1 GLY 30 H -0.02 0.40 -0.53 -0.55 8.43 7.74 1xqiA1 GLY 30 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1xqiA1 GLY 30 HA3 -0.01 0.10 0.59 -0.51 4.01 4.17 1xqiA1 LEU 31 H -0.06 0.54 0.05 -0.55 8.37 8.35 1xqiA1 LEU 31 HA -0.14 0.11 0.57 -0.75 4.35 4.14 1xqiA1 LEU 31 HB2 -0.14 0.13 0.05 -0.04 1.64 1.64 1xqiA1 LEU 31 HB3 -0.36 -0.09 0.13 -0.04 1.64 1.28 1xqiA1 LEU 31 HG -0.06 0.01 -0.16 -0.04 1.64 1.38 1xqiA1 LEU 31 HD13 -0.13 0.00 0.00 -0.04 0.93 0.76 1xqiA1 LEU 31 HD23 -0.16 0.02 -0.13 -0.04 0.89 0.58 1xqiA1 VAL 32 H -0.06 0.18 -0.29 -0.55 8.24 7.52 1xqiA1 VAL 32 HA -0.06 0.11 0.34 -0.75 4.13 3.77 1xqiA1 VAL 32 HB -0.04 0.01 0.05 -0.04 2.12 2.10 1xqiA1 VAL 32 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1xqiA1 VAL 32 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.87 1xqiA1 ASP 33 H -0.05 0.20 -0.18 -0.55 8.40 7.83 1xqiA1 ASP 33 HA -0.03 0.10 0.35 -0.75 4.63 4.29 1xqiA1 ASP 33 HB2 -0.02 0.02 0.05 -0.04 2.71 2.71 1xqiA1 ASP 33 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1xqiA1 GLU 34 H -0.09 0.12 -0.22 -0.55 8.60 7.87 1xqiA1 GLU 34 HA -0.04 0.04 0.29 -0.75 4.29 3.83 1xqiA1 GLU 34 HB2 -0.19 -0.00 0.12 -0.04 2.09 1.98 1xqiA1 GLU 34 HB3 -0.26 0.07 -0.03 -0.04 1.99 1.73 1xqiA1 GLU 34 HG2 0.19 0.04 -0.00 -0.04 2.34 2.52 1xqiA1 GLU 34 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 1xqiA1 ILE 35 H -0.19 0.47 -0.25 -0.55 8.25 7.74 1xqiA1 ILE 35 HA -0.29 0.03 0.38 -0.75 4.18 3.55 1xqiA1 ILE 35 HB -0.10 0.13 0.08 -0.04 1.89 1.96 1xqiA1 ILE 35 HG12 -0.28 -0.03 -0.04 -0.04 1.49 1.11 1xqiA1 ILE 35 HG13 -0.33 0.11 0.06 -0.04 1.21 1.01 1xqiA1 ILE 35 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 1xqiA1 ILE 35 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.64 1xqiA1 ILE 36 H -0.05 0.54 -0.08 -0.55 8.25 8.11 1xqiA1 ILE 36 HA 0.15 0.00 0.48 -0.75 4.18 4.06 1xqiA1 ILE 36 HB -0.00 0.06 0.17 -0.04 1.89 2.08 1xqiA1 ILE 36 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 1xqiA1 ILE 36 HG13 0.03 0.18 0.11 -0.04 1.21 1.48 1xqiA1 ILE 36 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1xqiA1 ILE 36 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1xqiA1 SER 37 H -0.06 0.64 -0.26 -0.55 8.46 8.24 1xqiA1 SER 37 HA -0.01 -0.04 0.34 -0.75 4.49 4.02 1xqiA1 SER 37 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.90 1xqiA1 SER 37 HB3 -0.04 0.19 0.17 -0.04 3.93 4.21 1xqiA1 ARG 38 H -0.19 0.40 -0.19 -0.55 8.46 7.93 1xqiA1 ARG 38 HA -0.08 0.01 0.41 -0.75 4.34 3.93 1xqiA1 ARG 38 HB2 -0.56 0.03 0.02 -0.04 1.90 1.36 1xqiA1 ARG 38 HB3 -0.16 -0.01 0.08 -0.04 1.80 1.67 1xqiA1 ARG 38 HG2 -0.16 0.19 0.18 -0.04 1.67 1.84 1xqiA1 ARG 38 HG3 -0.23 -0.05 0.03 -0.04 1.67 1.39 1xqiA1 ARG 38 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1xqiA1 ARG 38 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 1xqiA1 PHE 39 H -0.17 0.43 -0.25 -0.55 8.34 7.79 1xqiA1 PHE 39 HA 0.00 0.03 0.36 -0.75 4.62 4.25 1xqiA1 PHE 39 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 1xqiA1 PHE 39 HB3 -0.00 -0.07 -0.05 -0.04 3.06 2.89 1xqiA1 PHE 39 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.10 1xqiA1 PHE 39 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.19 1xqiA1 PHE 39 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.17 1xqiA1 LYS 40 H 0.10 0.55 0.03 -0.55 8.42 8.54 1xqiA1 LYS 40 HA 0.06 0.18 0.46 -0.75 4.32 4.26 1xqiA1 LYS 40 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1xqiA1 LYS 40 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 1xqiA1 LYS 40 HG2 0.02 0.03 -0.37 -0.04 1.46 1.10 1xqiA1 LYS 40 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1xqiA1 LYS 40 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1xqiA1 LYS 40 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1xqiA1 LYS 40 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 1xqiA1 LYS 40 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1xqiA1 LYS 41 H 0.02 0.57 -0.27 -0.55 8.42 8.19 1xqiA1 LYS 41 HA 0.02 0.01 0.38 -0.75 4.32 3.97 1xqiA1 LYS 41 HB2 0.00 0.14 0.12 -0.04 1.87 2.09 1xqiA1 LYS 41 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1xqiA1 LYS 41 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1xqiA1 LYS 41 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1xqiA1 LYS 41 HD2 -0.01 0.09 -0.10 -0.04 1.69 1.63 1xqiA1 LYS 41 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1xqiA1 LYS 41 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1xqiA1 LYS 41 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xqiA1 ALA 42 H 0.07 0.32 -0.43 -0.55 8.40 7.81 1xqiA1 ALA 42 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1xqiA1 ALA 42 HB3 0.09 -0.00 0.08 -0.04 1.41 1.53 1xqiA1 GLY 43 H 0.05 0.41 -0.33 -0.55 8.43 8.00 1xqiA1 GLY 43 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 1xqiA1 GLY 43 HA3 0.02 0.09 0.89 -0.51 4.01 4.50 1xqiA1 LEU 44 H 0.07 0.30 -0.00 -0.55 8.37 8.18 1xqiA1 LEU 44 HA 0.00 0.18 0.85 -0.75 4.35 4.63 1xqiA1 LEU 44 HB2 0.07 0.01 -0.03 -0.04 1.64 1.64 1xqiA1 LEU 44 HB3 -0.04 -0.03 -0.12 -0.04 1.64 1.41 1xqiA1 LEU 44 HG 0.03 -0.00 -0.20 -0.04 1.64 1.42 1xqiA1 LEU 44 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1xqiA1 LEU 44 HD23 -0.04 -0.01 -0.35 -0.04 0.89 0.45 1xqiA1 LYS 45 H -0.02 0.50 0.32 -0.55 8.42 8.67 1xqiA1 LYS 45 HA -0.00 0.15 0.86 -0.75 4.32 4.57 1xqiA1 ILE 46 H -0.01 0.13 0.12 -0.55 8.25 7.95 1xqiA1 ILE 46 HA -0.06 0.29 0.92 -0.75 4.18 4.58 1xqiA1 ILE 46 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 1xqiA1 ILE 46 HG12 -0.01 0.07 -0.02 -0.04 1.49 1.49 1xqiA1 ILE 46 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 1xqiA1 ILE 46 HG23 -0.05 0.05 -0.16 -0.04 0.93 0.72 1xqiA1 ILE 46 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 1xqiA1 VAL 47 H -0.10 0.60 0.28 -0.55 8.24 8.47 1xqiA1 VAL 47 HA -0.07 0.18 0.91 -0.75 4.13 4.39 1xqiA1 VAL 47 HB -0.08 0.09 0.10 -0.04 2.12 2.19 1xqiA1 VAL 47 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1xqiA1 VAL 47 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.61 1xqiA1 ALA 48 H -0.18 0.36 0.20 -0.55 8.40 8.24 1xqiA1 ALA 48 HA -0.25 0.11 0.53 -0.75 4.34 3.97 1xqiA1 ALA 48 HB3 -0.99 0.01 -0.02 -0.04 1.41 0.37 1xqiA1 LEU 49 H -0.06 0.23 0.12 -0.55 8.37 8.12 1xqiA1 LEU 49 HA 0.01 0.40 0.88 -0.75 4.35 4.89 1xqiA1 LEU 49 HB2 -0.04 -0.02 -0.36 -0.04 1.64 1.18 1xqiA1 LEU 49 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.57 1xqiA1 LEU 49 HG -0.01 0.01 -0.03 -0.04 1.64 1.56 1xqiA1 LEU 49 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1xqiA1 LEU 49 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1xqiA1 LYS 50 H 0.06 0.61 0.18 -0.55 8.42 8.72 1xqiA1 LYS 50 HA 0.01 0.12 0.23 -0.75 4.32 3.93 1xqiA1 LYS 50 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1xqiA1 LYS 50 HB3 0.11 0.09 0.09 -0.04 1.79 2.04 1xqiA1 LYS 50 HG2 0.15 -0.02 -0.11 -0.04 1.46 1.44 1xqiA1 LYS 50 HG3 -0.14 0.02 -0.08 -0.04 1.46 1.22 1xqiA1 LYS 50 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1xqiA1 LYS 50 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.68 1xqiA1 LYS 50 HE2 -0.72 -0.01 -0.06 -0.04 2.99 2.16 1xqiA1 LYS 50 HE3 -0.15 -0.04 -0.03 -0.04 2.99 2.72 1xqiA1 VAL 52 HA -0.05 -0.13 0.28 -0.75 4.13 3.48 1xqiA1 VAL 52 HB -0.02 -0.00 -0.23 -0.04 2.12 1.82 1xqiA1 VAL 52 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 1xqiA1 VAL 52 HG23 -0.46 -0.01 -0.11 -0.04 0.95 0.33 1xqiA1 LYS 53 H -0.02 0.08 0.09 -0.55 8.42 8.01 1xqiA1 LYS 53 HA -0.02 0.18 0.76 -0.75 4.32 4.48 1xqiA1 LYS 53 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1xqiA1 LYS 53 HB3 0.00 -0.07 0.17 -0.04 1.79 1.86 1xqiA1 LYS 53 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 1xqiA1 LYS 53 HG3 0.01 0.09 -0.15 -0.04 1.46 1.37 1xqiA1 LYS 53 HD2 -0.02 0.09 -0.23 -0.04 1.69 1.50 1xqiA1 LYS 53 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.46 1xqiA1 LYS 53 HE2 -0.00 -0.04 -0.24 -0.04 2.99 2.67 1xqiA1 LYS 53 HE3 0.01 -0.08 -0.09 -0.04 2.99 2.78 1xqiA1 ALA 54 H 0.02 0.26 0.00 -0.55 8.40 8.13 1xqiA1 ALA 54 HA 0.12 0.01 0.53 -0.75 4.34 4.26 1xqiA1 ALA 54 HB3 0.20 0.02 -0.00 -0.04 1.41 1.59 1xqiA1 SER 55 H 0.06 0.04 0.17 -0.55 8.46 8.18 1xqiA1 SER 55 HA 0.04 0.29 0.76 -0.75 4.49 4.82 1xqiA1 SER 55 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1xqiA1 SER 55 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 1xqiA1 PRO 56 HA 0.06 0.17 0.60 -0.51 4.44 4.76 1xqiA1 PRO 56 HB2 0.03 -0.07 0.09 -0.04 2.28 2.29 1xqiA1 PRO 56 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1xqiA1 PRO 56 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1xqiA1 PRO 56 HG3 0.04 0.17 0.07 -0.04 2.03 2.27 1xqiA1 PRO 56 HD2 0.03 0.02 0.24 -0.04 3.68 3.93 1xqiA1 PRO 56 HD3 0.04 0.32 0.19 -0.04 3.65 4.16 1xqiA1 GLU 57 H 0.03 0.13 -0.14 -0.55 8.60 8.06 1xqiA1 GLU 57 HA 0.03 0.08 0.28 -0.75 4.29 3.92 1xqiA1 GLU 57 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 1xqiA1 GLU 57 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1xqiA1 GLU 57 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 1xqiA1 GLU 57 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1xqiA1 GLU 58 H 0.03 0.08 -0.29 -0.55 8.60 7.87 1xqiA1 GLU 58 HA 0.09 0.05 0.36 -0.75 4.29 4.03 1xqiA1 GLU 58 HB2 0.06 0.15 0.13 -0.04 2.09 2.39 1xqiA1 GLU 58 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 1xqiA1 GLU 58 HG2 -0.11 0.04 0.02 -0.04 2.34 2.25 1xqiA1 GLU 58 HG3 -0.02 -0.11 0.06 -0.04 2.34 2.24 1xqiA1 ILE 59 H 0.08 0.45 -0.15 -0.55 8.25 8.08 1xqiA1 ILE 59 HA 0.09 0.03 0.49 -0.75 4.18 4.04 1xqiA1 ILE 59 HB 0.12 0.08 0.11 -0.04 1.89 2.16 1xqiA1 ILE 59 HG12 0.13 0.06 -0.07 -0.04 1.49 1.57 1xqiA1 ILE 59 HG13 0.11 0.17 -0.04 -0.04 1.21 1.42 1xqiA1 ILE 59 HG23 0.28 0.02 -0.12 -0.04 0.93 1.06 1xqiA1 ILE 59 HD13 0.21 -0.03 -0.14 -0.04 0.88 0.88 1xqiA1 GLU 60 H 0.06 0.53 -0.11 -0.55 8.60 8.54 1xqiA1 GLU 60 HA 0.05 0.01 0.39 -0.75 4.29 3.99 1xqiA1 GLU 60 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 1xqiA1 GLU 60 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 1xqiA1 GLU 60 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.26 1xqiA1 GLU 60 HG3 0.05 0.02 0.00 -0.04 2.34 2.36 1xqiA1 ARG 61 H 0.01 0.44 -0.23 -0.55 8.46 8.13 1xqiA1 ARG 61 HA -0.09 0.09 0.58 -0.75 4.34 4.17 1xqiA1 ARG 61 HB2 0.11 0.06 0.07 -0.04 1.90 2.09 1xqiA1 ARG 61 HB3 0.08 -0.05 0.00 -0.04 1.80 1.79 1xqiA1 ARG 61 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.54 1xqiA1 ARG 61 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.55 1xqiA1 ARG 61 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 1xqiA1 ARG 61 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.07 1xqiA1 PHE 62 H -0.21 0.31 -0.24 -0.55 8.34 7.64 1xqiA1 PHE 62 HA -1.42 -0.00 0.46 -0.75 4.62 2.91 1xqiA1 PHE 62 HB2 -1.51 0.01 0.04 -0.04 3.15 1.65 1xqiA1 PHE 62 HB3 -0.58 0.05 0.13 -0.04 3.06 2.62 1xqiA1 PHE 62 HD2 -1.25 0.04 -0.09 -0.04 7.28 5.94 1xqiA1 PHE 62 HE2 -0.56 -0.04 -0.06 -0.04 7.38 6.68 1xqiA1 PHE 62 HZ -0.12 -0.07 -0.13 -0.04 7.32 6.96 1xqiA1 TYR 63 H -0.19 0.48 -0.09 -0.55 8.29 7.94 1xqiA1 TYR 63 HA -0.74 0.02 0.71 -0.75 4.56 3.79 1xqiA1 TYR 63 HB2 -0.24 0.13 0.08 -0.04 3.06 2.99 1xqiA1 TYR 63 HB3 -0.71 -0.02 -0.01 -0.04 2.98 2.20 1xqiA1 TYR 63 HD2 -0.23 0.07 0.01 -0.04 7.15 6.97 1xqiA1 TYR 63 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.86 1xqiA1 PRO 64 HA -0.36 0.09 0.32 -0.51 4.44 3.98 1xqiA1 PRO 64 HB2 -0.64 -0.07 -0.01 -0.04 2.28 1.52 1xqiA1 PRO 64 HB3 -0.31 -0.10 0.14 -0.04 2.02 1.71 1xqiA1 PRO 64 HG2 -1.06 -0.03 0.08 -0.04 2.03 0.98 1xqiA1 PRO 64 HG3 -0.53 0.07 0.10 -0.04 2.03 1.62 1xqiA1 PRO 64 HD2 -1.96 0.07 0.15 -0.04 3.68 1.90 1xqiA1 PRO 64 HD3 -0.76 0.20 0.25 -0.04 3.65 3.30 1xqiA1 SER 65 H -0.13 0.07 0.15 -0.55 8.46 8.00 1xqiA1 SER 65 HA 0.03 0.25 0.67 -0.75 4.49 4.68 1xqiA1 SER 65 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 1xqiA1 SER 65 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 1xqiA1 SER 66 H -0.01 0.04 0.02 -0.55 8.46 7.97 1xqiA1 SER 66 HA 0.04 0.14 0.50 -0.75 4.49 4.42 1xqiA1 SER 66 HB2 0.05 0.04 0.15 -0.04 3.95 4.14 1xqiA1 SER 66 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 1xqiA1 GLU 67 H 0.05 0.20 0.20 -0.55 8.60 8.50 1xqiA1 GLU 67 HA 0.07 0.14 0.46 -0.75 4.29 4.21 1xqiA1 GLU 67 HB2 0.04 0.10 0.14 -0.04 2.09 2.32 1xqiA1 GLU 67 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 1xqiA1 GLU 67 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.07 1xqiA1 GLU 67 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 1xqiA1 GLU 68 H 0.07 0.06 -0.17 -0.55 8.60 8.02 1xqiA1 GLU 68 HA 0.04 0.09 0.30 -0.75 4.29 3.97 1xqiA1 GLU 68 HB2 0.05 0.03 0.09 -0.04 2.09 2.23 1xqiA1 GLU 68 HB3 0.10 -0.07 0.09 -0.04 1.99 2.06 1xqiA1 GLU 68 HG2 0.07 0.03 -0.20 -0.04 2.34 2.20 1xqiA1 GLU 68 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1xqiA1 TRP 69 H 0.27 0.03 -0.22 -0.55 7.97 7.51 1xqiA1 TRP 69 HA 0.00 0.05 0.40 -0.75 4.62 4.32 1xqiA1 TRP 69 HB2 -0.00 -0.07 0.06 -0.04 3.23 3.18 1xqiA1 TRP 69 HB3 -0.00 0.10 -0.06 -0.04 3.23 3.23 1xqiA1 TRP 69 HD1 0.02 -0.05 0.02 -0.04 7.22 7.17 1xqiA1 TRP 69 HE1 0.07 0.02 0.01 -0.04 10.20 10.27 1xqiA1 TRP 69 HE3 -0.00 -0.01 -0.34 -0.04 7.59 7.20 1xqiA1 TRP 69 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1xqiA1 TRP 69 HZ3 -0.04 0.07 -0.06 -0.04 7.13 7.06 1xqiA1 TRP 69 HH2 -0.22 0.03 -0.04 -0.04 7.19 6.92 1xqiA1 LEU 70 H 0.27 0.50 -0.28 -0.55 8.37 8.31 1xqiA1 LEU 70 HA -0.04 0.09 0.43 -0.75 4.35 4.08 1xqiA1 LEU 70 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 1xqiA1 LEU 70 HB3 0.06 -0.00 0.01 -0.04 1.64 1.67 1xqiA1 LEU 70 HG 0.31 0.12 -0.18 -0.04 1.64 1.85 1xqiA1 LEU 70 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1xqiA1 LEU 70 HD23 0.31 0.00 -0.23 -0.04 0.89 0.93 1xqiA1 GLN 71 H 0.01 0.85 -0.04 -0.55 8.47 8.75 1xqiA1 GLN 71 HA -0.04 -0.15 0.15 -0.75 4.36 3.56 1xqiA1 GLN 71 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1xqiA1 GLN 71 HB3 -0.01 0.16 0.16 -0.04 2.02 2.28 1xqiA1 GLN 71 HG2 -0.03 0.03 -0.15 -0.04 2.40 2.21 1xqiA1 GLN 71 HG3 -0.02 -0.11 0.01 -0.04 2.39 2.23 1xqiA1 GLN 71 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 1xqiA1 GLN 71 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1xqiA1 SER 72 H -0.12 0.49 -0.19 -0.55 8.46 8.10 1xqiA1 SER 72 HA -0.10 -0.01 0.31 -0.75 4.49 3.93 1xqiA1 SER 72 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.86 1xqiA1 SER 72 HB3 -0.07 0.03 0.10 -0.04 3.93 3.93 1xqiA1 ALA 73 H -0.48 0.58 -0.05 -0.55 8.40 7.90 1xqiA1 ALA 73 HA -0.37 -0.01 0.46 -0.75 4.34 3.67 1xqiA1 ALA 73 HB3 -0.75 0.03 0.15 -0.04 1.41 0.80 1xqiA1 GLY 74 H -0.20 0.53 -0.31 -0.55 8.43 7.91 1xqiA1 GLY 74 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.64 1xqiA1 GLY 74 HA3 -0.10 0.19 0.34 -0.51 4.01 3.94 1xqiA1 GLN 75 H -0.10 0.51 0.05 -0.55 8.47 8.38 1xqiA1 GLN 75 HA -0.06 0.01 0.55 -0.75 4.36 4.11 1xqiA1 GLN 75 HB2 -0.07 0.11 0.20 -0.04 2.15 2.34 1xqiA1 GLN 75 HB3 -0.06 -0.00 0.00 -0.04 2.02 1.92 1xqiA1 GLN 75 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 1xqiA1 GLN 75 HG3 -0.04 -0.03 0.07 -0.04 2.39 2.34 1xqiA1 GLN 75 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.82 1xqiA1 GLN 75 HE22 -0.04 0.03 0.00 -0.04 7.69 7.64 1xqiA1 LYS 76 H -0.12 0.52 -0.11 -0.55 8.42 8.17 1xqiA1 LYS 76 HA -0.07 0.00 0.42 -0.75 4.32 3.91 1xqiA1 LYS 76 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.84 1xqiA1 LYS 76 HB3 -0.13 0.20 0.19 -0.04 1.79 2.01 1xqiA1 LYS 76 HG2 -0.09 0.03 -0.12 -0.04 1.46 1.24 1xqiA1 LYS 76 HG3 -0.06 -0.06 -0.01 -0.04 1.46 1.29 1xqiA1 LYS 76 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1xqiA1 LYS 76 HD3 -0.08 0.03 0.02 -0.04 1.68 1.61 1xqiA1 LYS 76 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 1xqiA1 LYS 76 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 1xqiA1 LEU 77 H -0.16 0.43 -0.14 -0.55 8.37 7.95 1xqiA1 LEU 77 HA -0.24 0.02 0.48 -0.75 4.35 3.85 1xqiA1 LEU 77 HB2 -0.21 0.03 0.08 -0.04 1.64 1.50 1xqiA1 LEU 77 HB3 -0.22 0.11 0.08 -0.04 1.64 1.58 1xqiA1 LEU 77 HG -0.73 -0.02 -0.20 -0.04 1.64 0.65 1xqiA1 LEU 77 HD13 -0.57 -0.01 0.03 -0.04 0.93 0.33 1xqiA1 LEU 77 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.63 1xqiA1 LEU 78 H -0.13 0.42 -0.23 -0.55 8.37 7.88 1xqiA1 LEU 78 HA -0.05 0.02 0.49 -0.75 4.35 4.05 1xqiA1 LEU 78 HB2 -0.05 0.06 0.23 -0.04 1.64 1.85 1xqiA1 LEU 78 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 1xqiA1 LEU 78 HG -0.05 0.23 0.03 -0.04 1.64 1.80 1xqiA1 LEU 78 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1xqiA1 LEU 78 HD23 0.06 -0.03 -0.01 -0.04 0.89 0.86 1xqiA1 LYS 79 H -0.06 0.76 0.01 -0.55 8.42 8.57 1xqiA1 LYS 79 HA -0.01 -0.00 0.52 -0.75 4.32 4.07 1xqiA1 ALA 80 H -0.08 0.62 -0.09 -0.55 8.40 8.31 1xqiA1 ALA 80 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 1xqiA1 ALA 80 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1xqiA1 TYR 81 H -0.10 0.75 -0.01 -0.55 8.29 8.38 1xqiA1 TYR 81 HA -0.02 -0.06 0.36 -0.75 4.56 4.09 1xqiA1 TYR 81 HB2 -0.02 0.08 0.19 -0.04 3.06 3.27 1xqiA1 TYR 81 HB3 -0.01 0.22 0.01 -0.04 2.98 3.16 1xqiA1 TYR 81 HD2 -0.02 -0.06 -0.03 -0.04 7.15 7.00 1xqiA1 TYR 81 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1xqiA1 GLN 82 H 0.08 0.43 -0.33 -0.55 8.47 8.10 1xqiA1 GLN 82 HA 0.05 0.03 0.46 -0.75 4.36 4.15 1xqiA1 GLN 82 HB2 0.04 0.03 0.16 -0.04 2.15 2.34 1xqiA1 GLN 82 HB3 0.03 0.14 0.25 -0.04 2.02 2.39 1xqiA1 GLN 82 HG2 0.01 -0.00 -0.13 -0.04 2.40 2.24 1xqiA1 GLN 82 HG3 0.02 -0.03 0.03 -0.04 2.39 2.36 1xqiA1 GLN 82 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 1xqiA1 GLN 82 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1xqiA1 GLU 83 H 0.03 0.54 0.09 -0.55 8.60 8.71 1xqiA1 GLU 83 HA 0.01 0.02 0.54 -0.75 4.29 4.11 1xqiA1 GLU 83 HB2 0.02 0.10 0.13 -0.04 2.09 2.30 1xqiA1 GLU 83 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1xqiA1 GLU 83 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1xqiA1 GLU 83 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1xqiA1 LEU 84 H 0.05 0.40 -0.28 -0.55 8.37 7.99 1xqiA1 LEU 84 HA 0.01 0.10 0.74 -0.75 4.35 4.45 1xqiA1 LEU 84 HB2 0.08 0.08 0.08 -0.04 1.64 1.84 1xqiA1 LEU 84 HB3 0.02 -0.04 0.04 -0.04 1.64 1.63 1xqiA1 LEU 84 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1xqiA1 LEU 84 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1xqiA1 LEU 84 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1xqiA1 GLY 85 H 0.02 0.31 -0.33 -0.55 8.43 7.88 1xqiA1 GLY 85 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 1xqiA1 GLY 85 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.94 1xqiA1 ILE 86 H -0.00 0.37 -0.16 -0.55 8.25 7.91 1xqiA1 ILE 86 HA -0.12 0.11 0.78 -0.75 4.18 4.19 1xqiA1 ILE 86 HB -0.42 -0.08 0.02 -0.04 1.89 1.37 1xqiA1 ILE 86 HG12 -0.11 0.03 -0.05 -0.04 1.49 1.32 1xqiA1 ILE 86 HG13 -0.04 0.05 -0.15 -0.04 1.21 1.03 1xqiA1 ILE 86 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 1xqiA1 ILE 86 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1xqiA1 ASP 87 H -0.13 0.18 0.09 -0.55 8.40 7.99 1xqiA1 ASP 87 HA -0.05 0.23 0.76 -0.75 4.63 4.82 1xqiA1 ASP 87 HB2 -0.04 0.12 0.06 -0.04 2.71 2.81 1xqiA1 ASP 87 HB3 -0.07 0.02 0.18 -0.04 2.70 2.79 1xqiA1 PRO 88 HA -0.15 0.08 0.27 -0.51 4.44 4.13 1xqiA1 PRO 88 HB2 0.12 0.21 0.05 -0.04 2.28 2.62 1xqiA1 PRO 88 HB3 0.45 0.06 0.07 -0.04 2.02 2.56 1xqiA1 PRO 88 HG2 0.06 -0.04 0.07 -0.04 2.03 2.07 1xqiA1 PRO 88 HG3 0.14 0.09 0.10 -0.04 2.03 2.32 1xqiA1 PRO 88 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1xqiA1 PRO 88 HD3 0.05 0.46 0.22 -0.04 3.65 4.34 1xqiA1 ARG 89 H -0.01 0.10 -0.39 -0.55 8.46 7.61 1xqiA1 ARG 89 HA 0.00 0.04 0.17 -0.75 4.34 3.80 1xqiA1 ARG 89 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 1xqiA1 ARG 89 HB3 -0.01 0.08 -0.12 -0.04 1.80 1.71 1xqiA1 ARG 89 HG2 0.01 -0.08 -0.30 -0.04 1.67 1.26 1xqiA1 ARG 89 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.47 1xqiA1 ARG 89 HD2 0.00 0.06 -0.08 -0.04 3.22 3.16 1xqiA1 ARG 89 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 1xqiA1 ALA 90 H -0.05 0.13 -0.20 -0.55 8.40 7.73 1xqiA1 ALA 90 HA -0.03 0.09 0.53 -0.75 4.34 4.18 1xqiA1 ALA 90 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1xqiA1 LYS 91 H -0.11 0.37 -0.14 -0.55 8.42 7.99 1xqiA1 LYS 91 HA -0.08 0.12 0.37 -0.75 4.32 3.97 1xqiA1 LYS 91 HB2 -0.31 -0.04 -0.04 -0.04 1.87 1.44 1xqiA1 LYS 91 HB3 -0.28 -0.06 0.01 -0.04 1.79 1.42 1xqiA1 LYS 91 HG2 -0.28 -0.04 -0.10 -0.04 1.46 1.00 1xqiA1 LYS 91 HG3 -0.03 0.03 -0.20 -0.04 1.46 1.23 1xqiA1 LYS 91 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 1xqiA1 LYS 91 HD3 -0.14 -0.07 -0.02 -0.04 1.68 1.40 1xqiA1 LYS 91 HE2 -0.08 -0.10 -0.12 -0.04 2.99 2.65 1xqiA1 LYS 91 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1xqiA1 ILE 92 H -0.00 0.49 0.03 -0.55 8.25 8.21 1xqiA1 ILE 92 HA 0.02 0.26 0.93 -0.75 4.18 4.64 1xqiA1 ILE 92 HB 0.06 -0.06 0.13 -0.04 1.89 1.98 1xqiA1 ILE 92 HG12 0.19 -0.07 0.01 -0.04 1.49 1.58 1xqiA1 ILE 92 HG13 0.09 0.10 0.00 -0.04 1.21 1.37 1xqiA1 ILE 92 HG23 0.09 0.01 -0.13 -0.04 0.93 0.85 1xqiA1 ILE 92 HD13 0.14 -0.03 -0.05 -0.04 0.88 0.90 1xqiA1 GLY 93 H 0.00 0.20 -0.09 -0.55 8.43 8.00 1xqiA1 GLY 93 HA2 0.00 0.15 0.36 -0.51 4.01 4.02 1xqiA1 GLY 93 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1xqiA1 THR 94 H 0.03 0.27 -0.38 -0.55 8.28 7.66 1xqiA1 THR 94 HA 0.02 0.15 0.71 -0.75 4.39 4.51 1xqiA1 THR 94 HB 0.02 0.15 -0.12 -0.04 4.32 4.32 1xqiA1 THR 94 HG23 0.03 0.05 -0.24 -0.04 1.22 1.02 1xqiA1 ASP 95 H 0.02 0.15 0.05 -0.55 8.40 8.07 1xqiA1 ASP 95 HA 0.04 0.28 0.63 -0.75 4.63 4.82 1xqiA1 ASP 95 HB2 0.03 0.04 0.17 -0.04 2.71 2.90 1xqiA1 ASP 95 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 1xqiA1 ASP 96 H 0.01 0.07 -0.04 -0.55 8.40 7.90 1xqiA1 ASP 96 HA 0.00 0.22 0.61 -0.75 4.63 4.71 1xqiA1 ASP 96 HB2 0.01 0.08 0.10 -0.04 2.71 2.86 1xqiA1 ASP 96 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1xqiA1 PRO 97 HA -0.03 0.10 0.25 -0.51 4.44 4.25 1xqiA1 PRO 97 HB2 -0.02 -0.09 0.13 -0.04 2.28 2.27 1xqiA1 PRO 97 HB3 -0.04 0.16 0.11 -0.04 2.02 2.21 1xqiA1 PRO 97 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 1xqiA1 PRO 97 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 1xqiA1 PRO 97 HD2 -0.00 0.03 0.24 -0.04 3.68 3.91 1xqiA1 PRO 97 HD3 -0.00 0.41 0.35 -0.04 3.65 4.36 1xqiA1 VAL 98 H -0.01 0.13 -0.13 -0.55 8.24 7.69 1xqiA1 VAL 98 HA 0.00 0.06 0.23 -0.75 4.13 3.66 1xqiA1 VAL 98 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1xqiA1 VAL 98 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 1xqiA1 VAL 98 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1xqiA1 GLU 99 H 0.01 0.08 -0.21 -0.55 8.60 7.94 1xqiA1 GLU 99 HA 0.02 0.09 0.50 -0.75 4.29 4.15 1xqiA1 GLU 99 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1xqiA1 GLU 99 HB3 0.02 0.08 -0.04 -0.04 1.99 2.00 1xqiA1 GLU 99 HG2 0.02 0.07 0.02 -0.04 2.34 2.40 1xqiA1 GLU 99 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.23 1xqiA1 VAL 100 H -0.00 0.52 -0.26 -0.55 8.24 7.95 1xqiA1 VAL 100 HA 0.00 0.09 0.47 -0.75 4.13 3.93 1xqiA1 VAL 100 HB -0.04 0.10 0.05 -0.04 2.12 2.18 1xqiA1 VAL 100 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.76 1xqiA1 VAL 100 HG23 0.01 0.03 -0.27 -0.04 0.95 0.69 1xqiA1 GLY 101 H -0.04 0.65 0.00 -0.55 8.43 8.50 1xqiA1 GLY 101 HA2 -0.12 -0.02 0.45 -0.51 4.01 3.81 1xqiA1 GLY 101 HA3 -0.06 0.08 0.34 -0.51 4.01 3.86 1xqiA1 ARG 102 H 0.03 0.32 -0.48 -0.55 8.46 7.77 1xqiA1 ARG 102 HA 0.09 0.07 0.48 -0.75 4.34 4.22 1xqiA1 ARG 102 HB2 0.04 0.10 0.13 -0.04 1.90 2.13 1xqiA1 ARG 102 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 1xqiA1 ARG 102 HG2 0.07 0.00 -0.02 -0.04 1.67 1.68 1xqiA1 ARG 102 HG3 0.05 0.18 0.01 -0.04 1.67 1.87 1xqiA1 ARG 102 HD2 0.03 -0.08 -0.09 -0.04 3.22 3.04 1xqiA1 ARG 102 HD3 0.03 0.01 -0.02 -0.04 3.22 3.21 1xqiA1 ILE 103 H 0.02 0.33 -0.20 -0.55 8.25 7.86 1xqiA1 ILE 103 HA 0.04 0.06 0.49 -0.75 4.18 4.01 1xqiA1 ILE 103 HB 0.02 0.05 0.17 -0.04 1.89 2.09 1xqiA1 ILE 103 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 1xqiA1 ILE 103 HG13 0.02 0.27 0.11 -0.04 1.21 1.57 1xqiA1 ILE 103 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1xqiA1 ILE 103 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1xqiA1 ILE 104 H -0.00 0.64 -0.03 -0.55 8.25 8.31 1xqiA1 ILE 104 HA 0.01 0.03 0.42 -0.75 4.18 3.88 1xqiA1 ILE 104 HB -0.07 0.08 0.09 -0.04 1.89 1.95 1xqiA1 ILE 104 HG12 -0.07 -0.03 -0.03 -0.04 1.49 1.32 1xqiA1 ILE 104 HG13 -0.06 0.17 -0.01 -0.04 1.21 1.26 1xqiA1 ILE 104 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1xqiA1 ILE 104 HD13 -0.16 -0.06 -0.21 -0.04 0.88 0.42 1xqiA1 LYS 105 H 0.08 0.58 -0.25 -0.55 8.42 8.27 1xqiA1 LYS 105 HA 0.11 -0.00 0.40 -0.75 4.32 4.07 1xqiA1 LYS 105 HB2 0.33 0.02 0.11 -0.04 1.87 2.29 1xqiA1 LYS 105 HB3 0.13 0.07 0.15 -0.04 1.79 2.09 1xqiA1 LYS 105 HG2 0.08 -0.02 -0.13 -0.04 1.46 1.35 1xqiA1 LYS 105 HG3 0.08 -0.05 0.03 -0.04 1.46 1.47 1xqiA1 LYS 105 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 1xqiA1 LYS 105 HD3 0.13 -0.09 0.00 -0.04 1.68 1.68 1xqiA1 LYS 105 HE2 0.03 -0.14 0.02 -0.04 2.99 2.85 1xqiA1 LYS 105 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1xqiA1 ARG 106 H 0.06 0.45 -0.29 -0.55 8.46 8.13 1xqiA1 ARG 106 HA 0.06 0.01 0.46 -0.75 4.34 4.11 1xqiA1 ARG 106 HB2 0.05 0.16 0.19 -0.04 1.90 2.26 1xqiA1 ARG 106 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1xqiA1 ARG 106 HG2 0.05 -0.06 0.04 -0.04 1.67 1.66 1xqiA1 ARG 106 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1xqiA1 ARG 106 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.13 1xqiA1 ARG 106 HD3 0.04 0.04 -0.04 -0.04 3.22 3.21 1xqiA1 ASN 107 H 0.06 0.39 -0.24 -0.55 8.53 8.20 1xqiA1 ASN 107 HA 0.09 0.07 0.52 -0.75 4.76 4.69 1xqiA1 ASN 107 HB2 0.06 0.09 0.14 -0.04 2.88 3.12 1xqiA1 ASN 107 HB3 0.08 -0.18 -0.04 -0.04 2.79 2.62 1xqiA1 ASN 107 HD21 0.04 0.02 -0.22 -0.04 7.03 6.82 1xqiA1 ASN 107 HD22 0.03 -0.08 -0.23 -0.04 7.74 7.42 1xqiA1 LEU 108 H 0.07 0.77 -0.00 -0.55 8.37 8.66 1xqiA1 LEU 108 HA 0.16 -0.05 0.47 -0.75 4.35 4.18 1xqiA1 LEU 108 HB2 -0.01 0.04 0.10 -0.04 1.64 1.74 1xqiA1 LEU 108 HB3 -0.06 0.16 0.10 -0.04 1.64 1.79 1xqiA1 LEU 108 HG -0.35 0.03 -0.09 -0.04 1.64 1.19 1xqiA1 LEU 108 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 1xqiA1 LEU 108 HD23 -0.48 -0.02 -0.03 -0.04 0.89 0.31 1xqiA1 VAL 109 H 0.08 0.49 -0.27 -0.55 8.24 7.98 1xqiA1 VAL 109 HA 0.11 -0.00 0.26 -0.75 4.13 3.74 1xqiA1 VAL 109 HB 0.07 0.08 0.16 -0.04 2.12 2.39 1xqiA1 VAL 109 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.92 1xqiA1 VAL 109 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.91 1xqiA1 LYS 110 H 0.10 0.37 -0.18 -0.55 8.42 8.15 1xqiA1 LYS 110 HA 0.08 -0.02 0.24 -0.75 4.32 3.86 1xqiA1 LYS 110 HB2 0.11 0.04 0.19 -0.04 1.87 2.16 1xqiA1 LYS 110 HB3 0.11 -0.04 -0.00 -0.04 1.79 1.81 1xqiA1 LYS 110 HG2 0.06 -0.06 0.03 -0.04 1.46 1.46 1xqiA1 LYS 110 HG3 0.07 0.08 0.09 -0.04 1.46 1.66 1xqiA1 LYS 110 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 1xqiA1 LYS 110 HD3 0.06 -0.02 0.01 -0.04 1.68 1.70 1xqiA1 LYS 110 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 1xqiA1 LYS 110 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1xqiA1 TYR 111 H 0.24 0.43 -0.20 -0.55 8.29 8.20 1xqiA1 TYR 111 HA 0.04 -0.01 0.33 -0.75 4.56 4.16 1xqiA1 TYR 111 HB2 0.17 -0.06 0.08 -0.04 3.06 3.21 1xqiA1 TYR 111 HB3 0.07 0.18 0.15 -0.04 2.98 3.35 1xqiA1 TYR 111 HD2 -0.12 0.04 0.05 -0.04 7.15 7.08 1xqiA1 TYR 111 HE2 -0.35 -0.12 0.03 -0.04 6.85 6.37 1xqiA1 THR 113 HA 0.02 -0.06 0.28 -0.75 4.39 3.88 1xqiA1 THR 113 HB 0.06 0.42 0.14 -0.04 4.32 4.90 1xqiA1 THR 113 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 1xqiA1 SER 114 H 0.01 0.42 -1.23 -0.55 8.46 7.12 1xqiA1 SER 114 HA 0.05 -0.00 0.33 -0.75 4.49 4.11 1xqiA1 SER 114 HB2 0.09 -0.14 0.11 -0.04 3.95 3.97 1xqiA1 SER 114 HB3 0.12 0.21 0.10 -0.04 3.93 4.32 1xqiA1 GLY 115 H -0.02 0.32 -0.11 -0.55 8.43 8.08 1xqiA1 GLY 115 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1xqiA1 GLY 115 HA3 -0.01 0.02 0.47 -0.51 4.01 3.98 1xqiA1 PRO 116 HA -0.06 0.14 0.57 -0.51 4.44 4.58 1xqiA1 PRO 116 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.13 1xqiA1 PRO 116 HB3 -0.05 0.06 0.00 -0.04 2.02 2.00 1xqiA1 PRO 116 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1xqiA1 PRO 116 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 1xqiA1 PRO 116 HD2 -0.02 0.09 0.19 -0.04 3.68 3.89 1xqiA1 PRO 116 HD3 -0.01 0.09 0.21 -0.04 3.65 3.90 1xqiA1 ASN 117 H -0.12 0.58 0.41 -0.55 8.53 8.86 1xqiA1 ASN 117 HA -0.13 0.16 0.72 -0.75 4.76 4.75 1xqiA1 ASN 117 HB2 -0.28 0.01 0.08 -0.04 2.88 2.65 1xqiA1 ASN 117 HB3 -0.26 -0.03 0.05 -0.04 2.79 2.50 1xqiA1 ASN 117 HD21 -0.11 0.05 -0.06 -0.04 7.03 6.87 1xqiA1 ASN 117 HD22 -0.12 -0.05 0.04 -0.04 7.74 7.57 1xqiA1 VAL 118 H -0.16 0.51 0.25 -0.55 8.24 8.29 1xqiA1 VAL 118 HA -0.14 0.34 0.74 -0.75 4.13 4.32 1xqiA1 VAL 118 HB -0.07 -0.10 0.10 -0.04 2.12 2.01 1xqiA1 VAL 118 HG13 -0.05 -0.03 -0.05 -0.04 0.97 0.81 1xqiA1 VAL 118 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 1xqiA1 VAL 119 H -0.19 0.70 0.24 -0.55 8.24 8.43 1xqiA1 VAL 119 HA -0.24 0.26 0.86 -0.75 4.13 4.26 1xqiA1 VAL 119 HB -0.29 -0.03 0.06 -0.04 2.12 1.83 1xqiA1 VAL 119 HG13 -0.51 0.00 -0.04 -0.04 0.97 0.38 1xqiA1 VAL 119 HG23 -1.18 0.02 -0.12 -0.04 0.95 -0.37 1xqiA1 VAL 121 HA -0.05 0.08 0.48 -0.75 4.13 3.89 1xqiA1 VAL 121 HB -0.24 -0.08 0.04 -0.04 2.12 1.79 1xqiA1 VAL 121 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1xqiA1 VAL 121 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.68 1xqiA1 LEU 122 H -0.10 0.46 0.34 -0.55 8.37 8.52 1xqiA1 LEU 122 HA -0.10 0.37 1.01 -0.75 4.35 4.87 1xqiA1 LEU 122 HB2 -0.23 -0.10 0.06 -0.04 1.64 1.33 1xqiA1 LEU 122 HB3 -0.19 -0.00 -0.09 -0.04 1.64 1.31 1xqiA1 LEU 122 HG -0.22 0.07 -0.27 -0.04 1.64 1.17 1xqiA1 LEU 122 HD13 -0.91 -0.02 -0.12 -0.04 0.93 -0.16 1xqiA1 LEU 122 HD23 -0.13 0.02 -0.22 -0.04 0.89 0.53 1xqiA1 LYS 123 H -0.06 0.68 0.32 -0.55 8.42 8.81 1xqiA1 LYS 123 HA -0.04 0.21 1.00 -0.75 4.32 4.74 1xqiA1 LYS 123 HB2 -0.05 -0.01 -0.06 -0.04 1.87 1.71 1xqiA1 LYS 123 HB3 -0.04 0.01 0.12 -0.04 1.79 1.84 1xqiA1 LYS 123 HG2 -0.02 -0.08 -0.17 -0.04 1.46 1.15 1xqiA1 LYS 123 HG3 -0.02 0.10 -0.15 -0.04 1.46 1.34 1xqiA1 LYS 123 HD2 -0.03 0.06 -0.08 -0.04 1.69 1.61 1xqiA1 LYS 123 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1xqiA1 LYS 123 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1xqiA1 LYS 123 HE3 -0.01 -0.10 -0.05 -0.04 2.99 2.79 1xqiA1 GLY 124 H -0.02 0.59 0.27 -0.55 8.43 8.72 1xqiA1 GLY 124 HA2 -0.01 0.03 0.18 -0.51 4.01 3.69 1xqiA1 GLY 124 HA3 -0.01 0.20 0.60 -0.51 4.01 4.29 1xqiA1 ASN 125 H -0.00 0.21 0.11 -0.55 8.53 8.29 1xqiA1 ASN 125 HA -0.00 -0.08 0.52 -0.75 4.76 4.44 1xqiA1 ASN 125 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1xqiA1 ASN 125 HB3 0.00 0.09 0.12 -0.04 2.79 2.96 1xqiA1 ASN 125 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 1xqiA1 ASN 125 HD22 0.01 0.06 -0.07 -0.04 7.74 7.69 1xqiA1 ARG 126 H -0.00 0.07 0.27 -0.55 8.46 8.24 1xqiA1 ARG 126 HA -0.00 -0.05 0.37 -0.75 4.34 3.91 1xqiA1 ARG 126 HB2 0.01 0.20 -0.12 -0.04 1.90 1.94 1xqiA1 ARG 126 HB3 0.00 -0.08 0.17 -0.04 1.80 1.85 1xqiA1 ARG 126 HG2 0.00 -0.01 0.07 -0.04 1.67 1.70 1xqiA1 ARG 126 HG3 0.00 -0.07 -0.05 -0.04 1.67 1.51 1xqiA1 ARG 126 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 1xqiA1 ARG 126 HD3 0.01 0.07 -0.06 -0.04 3.22 3.19 1xqiA1 ALA 127 H -0.01 0.29 -0.15 -0.55 8.40 7.99 1xqiA1 ALA 127 HA -0.02 0.12 0.00 -0.75 4.34 3.68 1xqiA1 ALA 127 HB3 -0.04 0.03 -0.21 -0.04 1.41 1.15 1xqiA1 VAL 128 H -0.01 -0.00 -0.41 -0.55 8.24 7.27 1xqiA1 VAL 128 HA -0.02 0.12 0.23 -0.75 4.13 3.70 1xqiA1 VAL 128 HB -0.00 -0.08 -0.01 -0.04 2.12 1.99 1xqiA1 VAL 128 HG13 0.00 0.03 -0.37 -0.04 0.97 0.59 1xqiA1 VAL 128 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 1xqiA1 GLU 129 H 0.00 0.06 -0.08 -0.55 8.60 8.04 1xqiA1 GLU 129 HA 0.01 0.09 0.44 -0.75 4.29 4.08 1xqiA1 GLU 129 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 1xqiA1 GLU 129 HB3 0.01 0.03 -0.01 -0.04 1.99 1.99 1xqiA1 GLU 129 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1xqiA1 GLU 129 HG3 0.01 -0.14 0.06 -0.04 2.34 2.22 1xqiA1 ILE 130 H 0.01 0.51 -0.19 -0.55 8.25 8.03 1xqiA1 ILE 130 HA 0.03 0.03 0.32 -0.75 4.18 3.81 1xqiA1 ILE 130 HB 0.01 -0.00 -0.05 -0.04 1.89 1.81 1xqiA1 ILE 130 HG12 0.01 0.13 -0.10 -0.04 1.49 1.49 1xqiA1 ILE 130 HG13 0.02 0.07 -0.11 -0.04 1.21 1.15 1xqiA1 ILE 130 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 1xqiA1 ILE 130 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1xqiA1 VAL 131 H -0.01 0.54 -0.11 -0.55 8.24 8.11 1xqiA1 VAL 131 HA 0.14 0.02 0.39 -0.75 4.13 3.92 1xqiA1 VAL 131 HB -0.07 0.09 0.06 -0.04 2.12 2.17 1xqiA1 VAL 131 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1xqiA1 VAL 131 HG23 -0.29 -0.00 -0.05 -0.04 0.95 0.57 1xqiA1 ARG 132 H 0.01 0.56 -0.16 -0.55 8.46 8.32 1xqiA1 ARG 132 HA 0.04 0.03 0.60 -0.75 4.34 4.26 1xqiA1 ARG 132 HB2 0.02 0.02 0.21 -0.04 1.90 2.11 1xqiA1 ARG 132 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.70 1xqiA1 ARG 132 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1xqiA1 ARG 132 HG3 -0.00 0.09 0.03 -0.04 1.67 1.74 1xqiA1 ARG 132 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1xqiA1 ARG 132 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 1xqiA1 LYS 133 H 0.04 0.77 -0.14 -0.55 8.42 8.54 1xqiA1 LYS 133 HA 0.04 -0.03 0.43 -0.75 4.32 4.00 1xqiA1 LYS 133 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1xqiA1 LYS 133 HB3 0.04 0.12 0.16 -0.04 1.79 2.08 1xqiA1 LYS 133 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 1xqiA1 LYS 133 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 1xqiA1 LYS 133 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1xqiA1 LYS 133 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.56 1xqiA1 LYS 133 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 1xqiA1 LYS 133 HE3 0.04 0.05 -0.10 -0.04 2.99 2.94 1xqiA1 LEU 134 H 0.10 0.68 0.05 -0.55 8.37 8.66 1xqiA1 LEU 134 HA 0.06 0.05 0.33 -0.75 4.35 4.03 1xqiA1 LEU 134 HB2 0.24 0.04 0.09 -0.04 1.64 1.97 1xqiA1 LEU 134 HB3 0.15 -0.04 -0.06 -0.04 1.64 1.64 1xqiA1 LEU 134 HG 0.05 0.01 -0.01 -0.04 1.64 1.66 1xqiA1 LEU 134 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 1xqiA1 LEU 134 HD23 0.24 -0.02 -0.15 -0.04 0.89 0.92 1xqiA1 VAL 135 H 0.11 0.40 -0.42 -0.55 8.24 7.78 1xqiA1 VAL 135 HA 0.10 -0.10 0.48 -0.75 4.13 3.85 1xqiA1 VAL 135 HB 0.09 0.16 0.17 -0.04 2.12 2.50 1xqiA1 VAL 135 HG13 0.09 0.05 -0.16 -0.04 0.97 0.90 1xqiA1 VAL 135 HG23 0.19 -0.04 -0.05 -0.04 0.95 1.01 1xqiA1 GLY 136 H 0.06 0.39 -0.06 -0.55 8.43 8.27 1xqiA1 GLY 136 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1xqiA1 GLY 136 HA3 0.04 0.03 0.65 -0.51 4.01 4.23 1xqiA1 PRO 137 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1xqiA1 PRO 137 HB2 0.01 -0.12 -0.08 -0.04 2.28 2.05 1xqiA1 PRO 137 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1xqiA1 PRO 137 HG2 0.00 0.11 -0.15 -0.04 2.03 1.95 1xqiA1 PRO 137 HG3 -0.01 0.14 -0.01 -0.04 2.03 2.11 1xqiA1 PRO 137 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 1xqiA1 PRO 137 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 1xqiA1 THR 138 H 0.04 0.05 0.11 -0.55 8.28 7.93 1xqiA1 THR 138 HA 0.07 0.15 0.23 -0.75 4.39 4.08 1xqiA1 THR 138 HB 0.04 0.00 0.14 -0.04 4.32 4.47 1xqiA1 THR 138 HG23 0.03 -0.01 0.02 -0.04 1.22 1.21 1xqiA1 SER 139 H 0.04 0.03 -0.19 -0.55 8.46 7.80 1xqiA1 SER 139 HA 0.10 0.18 0.75 -0.75 4.49 4.77 1xqiA1 SER 139 HB2 0.08 -0.10 0.04 -0.04 3.95 3.94 1xqiA1 SER 139 HB3 0.28 -0.03 0.10 -0.04 3.93 4.25 1xqiA1 PRO 140 HA 0.05 0.07 0.28 -0.51 4.44 4.33 1xqiA1 PRO 140 HB2 0.10 -0.10 -0.20 -0.04 2.28 2.03 1xqiA1 PRO 140 HB3 0.09 0.35 0.02 -0.04 2.02 2.44 1xqiA1 PRO 140 HG2 0.11 -0.04 -0.01 -0.04 2.03 2.04 1xqiA1 PRO 140 HG3 0.10 0.10 0.02 -0.04 2.03 2.22 1xqiA1 PRO 140 HD2 0.11 0.07 0.02 -0.04 3.68 3.85 1xqiA1 PRO 140 HD3 0.10 0.35 0.25 -0.04 3.65 4.31 1xqiA1 HIS 141 H 0.23 0.18 -0.19 -0.55 8.41 8.08 1xqiA1 HIS 141 HA 0.01 0.18 0.36 -0.75 4.63 4.43 1xqiA1 HIS 141 HB2 0.01 0.01 0.03 -0.04 3.26 3.26 1xqiA1 HIS 141 HB3 0.01 0.18 -0.14 -0.04 3.20 3.21 1xqiA1 HIS 141 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 1xqiA1 HIS 141 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1xqiA1 SER 142 H -0.29 0.12 -0.41 -0.55 8.46 7.33 1xqiA1 SER 142 HA -0.23 0.24 0.86 -0.75 4.49 4.61 1xqiA1 SER 142 HB2 -0.17 -0.02 0.12 -0.04 3.95 3.84 1xqiA1 SER 142 HB3 -0.43 -0.02 -0.03 -0.04 3.93 3.40 1xqiA1 ALA 143 H -0.05 0.27 -0.39 -0.55 8.40 7.69 1xqiA1 ALA 143 HA -0.02 0.02 0.63 -0.75 4.34 4.22 1xqiA1 ALA 143 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1xqiA1 PRO 144 HA -0.02 0.13 0.40 -0.51 4.44 4.43 1xqiA1 PRO 144 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 1xqiA1 PRO 144 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1xqiA1 PRO 144 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1xqiA1 PRO 144 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 1xqiA1 PRO 144 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1xqiA1 PRO 144 HD3 -0.01 0.14 0.33 -0.04 3.65 4.06 1xqiA1 PRO 145 HA -0.04 0.08 0.45 -0.51 4.44 4.42 1xqiA1 PRO 145 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.22 1xqiA1 PRO 145 HB3 -0.04 0.03 0.06 -0.04 2.02 2.04 1xqiA1 PRO 145 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.02 1xqiA1 PRO 145 HG3 -0.03 0.14 0.07 -0.04 2.03 2.17 1xqiA1 PRO 145 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1xqiA1 PRO 145 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 1xqiA1 GLY 146 H -0.05 0.18 0.07 -0.55 8.43 8.08 1xqiA1 GLY 146 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 1xqiA1 GLY 146 HA3 -0.01 0.15 0.77 -0.51 4.01 4.41 1xqiA1 THR 147 H -0.01 0.37 -0.28 -0.55 8.28 7.81 1xqiA1 THR 147 HA 0.02 0.27 0.63 -0.75 4.39 4.56 1xqiA1 THR 147 HB 0.04 0.04 -0.47 -0.04 4.32 3.88 1xqiA1 THR 147 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1xqiA1 ILE 148 H 0.05 0.69 0.39 -0.55 8.25 8.83 1xqiA1 ILE 148 HA 0.18 0.00 0.39 -0.75 4.18 4.00 1xqiA1 ILE 148 HB 0.08 0.03 0.19 -0.04 1.89 2.15 1xqiA1 ILE 148 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1xqiA1 ILE 148 HG13 -0.02 0.17 0.03 -0.04 1.21 1.34 1xqiA1 ILE 148 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.85 1xqiA1 ILE 148 HD13 -0.24 -0.02 -0.09 -0.04 0.88 0.49 1xqiA1 ARG 149 H 0.08 0.75 0.06 -0.55 8.46 8.80 1xqiA1 ARG 149 HA 0.12 -0.02 0.24 -0.75 4.34 3.92 1xqiA1 ARG 149 HB2 0.06 0.06 -0.00 -0.04 1.90 1.97 1xqiA1 ARG 149 HB3 0.09 -0.12 -0.01 -0.04 1.80 1.72 1xqiA1 ARG 149 HG2 0.10 -0.17 -0.08 -0.04 1.67 1.48 1xqiA1 ARG 149 HG3 0.08 0.29 -0.05 -0.04 1.67 1.96 1xqiA1 ARG 149 HD2 0.11 -0.16 0.04 -0.04 3.22 3.17 1xqiA1 ARG 149 HD3 0.11 0.14 0.12 -0.04 3.22 3.55 1xqiA1 GLY 150 H 0.03 0.09 -0.37 -0.55 8.43 7.63 1xqiA1 GLY 150 HA2 0.01 0.28 0.44 -0.51 4.01 4.22 1xqiA1 GLY 150 HA3 -0.01 0.13 -0.03 -0.51 4.01 3.59 1xqiA1 ASP 151 H -0.04 0.46 -0.20 -0.55 8.40 8.08 1xqiA1 ASP 151 HA -0.16 0.10 0.70 -0.75 4.63 4.51 1xqiA1 ASP 151 HB2 -0.36 0.10 0.02 -0.04 2.71 2.43 1xqiA1 ASP 151 HB3 -0.53 -0.07 0.03 -0.04 2.70 2.09 1xqiA1 TYR 152 H 0.06 0.38 -0.19 -0.55 8.29 7.99 1xqiA1 TYR 152 HA 0.01 0.22 0.97 -0.75 4.56 5.01 1xqiA1 TYR 152 HB2 0.02 0.10 0.02 -0.04 3.06 3.15 1xqiA1 TYR 152 HB3 0.02 -0.09 0.13 -0.04 2.98 3.00 1xqiA1 TYR 152 HD2 -0.01 0.11 0.01 -0.04 7.15 7.22 1xqiA1 TYR 152 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 1xqiA1 SER 153 H 0.06 0.51 -0.10 -0.55 8.46 8.39 1xqiA1 SER 153 HA 0.10 0.04 0.78 -0.75 4.49 4.66 1xqiA1 SER 153 HB2 0.13 0.06 -0.23 -0.04 3.95 3.87 1xqiA1 SER 153 HB3 0.11 0.17 0.03 -0.04 3.93 4.20 1xqiA1 ILE 154 H 0.07 0.09 0.12 -0.55 8.25 7.97 1xqiA1 ILE 154 HA 0.07 0.31 0.71 -0.75 4.18 4.51 1xqiA1 ILE 154 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1xqiA1 ILE 154 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 1xqiA1 ILE 154 HG13 0.02 -0.04 -0.17 -0.04 1.21 0.98 1xqiA1 ILE 154 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 1xqiA1 ILE 154 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1xqiA1 ASP 155 H 0.08 0.10 0.01 -0.55 8.40 8.04 1xqiA1 ASP 155 HA 0.00 0.10 0.59 -0.75 4.63 4.56 1xqiA1 ASP 155 HB2 0.07 0.08 0.16 -0.04 2.71 2.98 1xqiA1 ASP 155 HB3 0.08 0.04 -0.01 -0.04 2.70 2.77 1xqiA1 SER 156 H -0.05 0.20 0.23 -0.55 8.46 8.30 1xqiA1 SER 156 HA 0.05 0.16 0.63 -0.75 4.49 4.58 1xqiA1 SER 156 HB2 -0.62 -0.01 0.12 -0.04 3.95 3.40 1xqiA1 SER 156 HB3 -0.38 0.20 -0.13 -0.04 3.93 3.58 1xqiA1 PRO 157 HA -0.02 0.09 0.38 -0.51 4.44 4.39 1xqiA1 PRO 157 HB2 -0.01 0.07 -0.04 -0.04 2.28 2.26 1xqiA1 PRO 157 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1xqiA1 PRO 157 HG2 0.06 0.09 0.05 -0.04 2.03 2.19 1xqiA1 PRO 157 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1xqiA1 PRO 157 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 1xqiA1 PRO 157 HD3 0.14 0.13 0.21 -0.04 3.65 4.09 1xqiA1 ASP 158 H -0.10 0.12 -0.21 -0.55 8.40 7.66 1xqiA1 ASP 158 HA -0.01 0.12 0.47 -0.75 4.63 4.46 1xqiA1 ASP 158 HB2 -0.04 0.08 -0.03 -0.04 2.71 2.67 1xqiA1 ASP 158 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 1xqiA1 LEU 159 H -0.08 0.07 -0.14 -0.55 8.37 7.66 1xqiA1 LEU 159 HA -0.06 0.08 0.35 -0.75 4.35 3.97 1xqiA1 LEU 159 HB2 -0.08 -0.07 0.15 -0.04 1.64 1.59 1xqiA1 LEU 159 HB3 -0.09 0.03 0.07 -0.04 1.64 1.60 1xqiA1 LEU 159 HG -0.06 0.01 0.03 -0.04 1.64 1.57 1xqiA1 LEU 159 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.79 1xqiA1 LEU 159 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1xqiA1 ALA 160 H -0.07 0.38 -0.13 -0.55 8.40 8.03 1xqiA1 ALA 160 HA -0.12 0.06 0.18 -0.75 4.34 3.70 1xqiA1 ALA 160 HB3 -0.06 0.02 -0.22 -0.04 1.41 1.10 1xqiA1 ALA 161 H -0.01 0.45 -0.29 -0.55 8.40 8.00 1xqiA1 ALA 161 HA 0.08 0.00 0.45 -0.75 4.34 4.12 1xqiA1 ALA 161 HB3 0.18 -0.01 0.10 -0.04 1.41 1.64 1xqiA1 GLU 162 H 0.01 0.75 0.08 -0.55 8.60 8.90 1xqiA1 GLU 162 HA -0.01 -0.06 0.31 -0.75 4.29 3.78 1xqiA1 GLU 162 HB2 -0.02 0.07 0.16 -0.04 2.09 2.25 1xqiA1 GLU 162 HB3 -0.03 0.01 0.02 -0.04 1.99 1.94 1xqiA1 GLU 162 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 1xqiA1 GLU 162 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1xqiA1 GLU 163 H -0.03 0.36 -0.77 -0.55 8.60 7.61 1xqiA1 GLU 163 HA -0.03 0.06 0.32 -0.75 4.29 3.88 1xqiA1 GLU 163 HB2 -0.10 0.05 -0.03 -0.04 2.09 1.97 1xqiA1 GLU 163 HB3 -0.08 -0.05 0.08 -0.04 1.99 1.90 1xqiA1 GLU 163 HG2 -0.06 -0.03 -0.09 -0.04 2.34 2.13 1xqiA1 GLU 163 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.18 1xqiA1 GLY 164 H 0.01 0.59 -0.15 -0.55 8.43 8.34 1xqiA1 GLY 164 HA2 0.04 -0.06 0.36 -0.51 4.01 3.84 1xqiA1 GLY 164 HA3 0.01 -0.04 0.36 -0.51 4.01 3.83 1xqiA1 ARG 165 H -0.01 0.43 0.03 -0.55 8.46 8.36 1xqiA1 ARG 165 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1xqiA1 ARG 165 HB2 -0.01 -0.09 0.12 -0.04 1.90 1.88 1xqiA1 ARG 165 HB3 -0.02 0.19 0.02 -0.04 1.80 1.94 1xqiA1 ARG 165 HG2 -0.12 0.13 -0.35 -0.04 1.67 1.29 1xqiA1 ARG 165 HG3 -0.16 -0.07 -0.22 -0.04 1.67 1.18 1xqiA1 ARG 165 HD2 -0.65 0.01 -0.05 -0.04 3.22 2.50 1xqiA1 ARG 165 HD3 -0.29 0.02 -0.06 -0.04 3.22 2.85 1xqiA1 VAL 166 H 0.07 0.16 0.03 -0.55 8.24 7.95 1xqiA1 VAL 166 HA 0.02 0.08 0.68 -0.75 4.13 4.15 1xqiA1 VAL 166 HB 0.13 -0.00 0.08 -0.04 2.12 2.28 1xqiA1 VAL 166 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 1xqiA1 VAL 166 HG23 0.24 0.03 -0.12 -0.04 0.95 1.06 1xqiA1 VAL 167 H 0.06 0.09 0.07 -0.55 8.24 7.91 1xqiA1 VAL 167 HA 0.01 0.02 0.45 -0.75 4.13 3.85 1xqiA1 VAL 167 HB 0.09 0.04 0.04 -0.04 2.12 2.26 1xqiA1 VAL 167 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1xqiA1 VAL 167 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.81 1xqiA1 PHE 168 H 0.13 0.11 0.06 -0.55 8.34 8.09 1xqiA1 PHE 168 HA -0.17 0.14 0.67 -0.75 4.62 4.51 1xqiA1 PHE 168 HB2 -0.07 -0.04 0.22 -0.04 3.15 3.21 1xqiA1 PHE 168 HB3 -0.02 -0.02 0.18 -0.04 3.06 3.15 1xqiA1 PHE 168 HD2 -0.35 -0.01 -0.22 -0.04 7.28 6.67 1xqiA1 PHE 168 HE2 -0.34 0.02 -0.02 -0.04 7.38 7.00 1xqiA1 PHE 168 HZ -0.14 0.06 -0.01 -0.04 7.32 7.19 1xqiA1 ASN 169 H 0.25 0.39 -0.17 -0.55 8.53 8.46 1xqiA1 ASN 169 HA 0.15 0.22 0.81 -0.75 4.76 5.19 1xqiA1 ASN 169 HB2 0.13 0.10 0.17 -0.04 2.88 3.24 1xqiA1 ASN 169 HB3 0.14 -0.04 -0.05 -0.04 2.79 2.79 1xqiA1 ASN 169 HD21 0.17 -0.04 0.02 -0.04 7.03 7.14 1xqiA1 ASN 169 HD22 0.12 0.10 0.06 -0.04 7.74 7.98 1xqiA1 LEU 170 H 0.19 0.03 -0.35 -0.55 8.37 7.69 1xqiA1 LEU 170 HA 0.09 -0.12 0.32 -0.75 4.35 3.88 1xqiA1 LEU 170 HB2 0.09 0.20 -0.15 -0.04 1.64 1.74 1xqiA1 LEU 170 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.53 1xqiA1 LEU 170 HG 0.13 -0.07 -0.42 -0.04 1.64 1.24 1xqiA1 LEU 170 HD13 0.13 0.01 -0.26 -0.04 0.93 0.78 1xqiA1 LEU 170 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1xqiA1 VAL 171 H 0.13 0.70 0.11 -0.55 8.24 8.63 1xqiA1 VAL 171 HA 0.08 0.35 1.07 -0.75 4.13 4.87 1xqiA1 VAL 171 HB 0.10 0.01 0.01 -0.04 2.12 2.20 1xqiA1 VAL 171 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.73 1xqiA1 VAL 171 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1xqiA1 HIS 172 H 0.17 0.41 0.30 -0.55 8.41 8.75 1xqiA1 HIS 172 HA 0.15 0.15 0.67 -0.75 4.63 4.85 1xqiA1 HIS 172 HB2 0.25 0.05 0.03 -0.04 3.26 3.54 1xqiA1 HIS 172 HB3 0.13 -0.02 0.10 -0.04 3.20 3.38 1xqiA1 HIS 172 HD2 0.25 -0.04 -0.35 -0.04 6.97 6.78 1xqiA1 HIS 172 HE1 0.08 -0.07 -0.08 -0.04 7.75 7.63 1xqiA1 ALA 173 H -0.27 0.24 0.08 -0.55 8.40 7.92 1xqiA1 ALA 173 HA -0.11 0.34 1.01 -0.75 4.34 4.82 1xqiA1 ALA 173 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 1xqiA1 SER 174 H -0.05 0.31 0.23 -0.55 8.46 8.41 1xqiA1 SER 174 HA -0.02 0.06 0.45 -0.75 4.49 4.23 1xqiA1 SER 174 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1xqiA1 SER 174 HB3 0.03 -0.08 0.05 -0.04 3.93 3.89 1xqiA1 ASP 175 H 0.01 0.09 0.19 -0.55 8.40 8.14 1xqiA1 ASP 175 HA 0.01 0.27 0.70 -0.75 4.63 4.86 1xqiA1 ASP 175 HB2 0.05 0.01 0.16 -0.04 2.71 2.89 1xqiA1 ASP 175 HB3 0.06 0.12 0.08 -0.04 2.70 2.91 1xqiA1 SER 176 H 0.01 0.14 -0.07 -0.55 8.46 7.99 1xqiA1 SER 176 HA 0.01 0.18 0.26 -0.75 4.49 4.19 1xqiA1 SER 176 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 1xqiA1 SER 176 HB3 0.02 0.28 0.08 -0.04 3.93 4.27 1xqiA1 PRO 177 HA 0.01 0.14 0.50 -0.51 4.44 4.58 1xqiA1 PRO 177 HB2 0.01 0.09 0.03 -0.04 2.28 2.37 1xqiA1 PRO 177 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 1xqiA1 PRO 177 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1xqiA1 PRO 177 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 1xqiA1 PRO 177 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 1xqiA1 PRO 177 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 1xqiA1 SER 178 H 0.01 0.14 -0.14 -0.55 8.46 7.92 1xqiA1 SER 178 HA 0.00 0.11 0.37 -0.75 4.49 4.22 1xqiA1 SER 178 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1xqiA1 SER 178 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 1xqiA1 GLU 179 H 0.00 0.04 -0.17 -0.55 8.60 7.93 1xqiA1 GLU 179 HA -0.04 0.11 0.51 -0.75 4.29 4.12 1xqiA1 GLU 179 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 1xqiA1 GLU 179 HB3 0.01 -0.09 0.13 -0.04 1.99 1.99 1xqiA1 GLU 179 HG2 -0.02 -0.00 0.06 -0.04 2.34 2.33 1xqiA1 GLU 179 HG3 -0.08 0.05 0.09 -0.04 2.34 2.36 1xqiA1 ALA 180 H 0.02 0.45 -0.15 -0.55 8.40 8.17 1xqiA1 ALA 180 HA 0.08 -0.01 0.58 -0.75 4.34 4.24 1xqiA1 ALA 180 HB3 0.03 -0.00 0.17 -0.04 1.41 1.57 1xqiA1 GLU 181 H 0.03 0.63 0.08 -0.55 8.60 8.79 1xqiA1 GLU 181 HA 0.05 0.03 0.42 -0.75 4.29 4.05 1xqiA1 ARG 182 H 0.02 0.27 -0.44 -0.55 8.46 7.76 1xqiA1 ARG 182 HA 0.03 0.06 0.53 -0.75 4.34 4.21 1xqiA1 ARG 182 HB2 -0.03 0.03 0.14 -0.04 1.90 2.01 1xqiA1 ARG 182 HB3 -0.07 0.08 0.09 -0.04 1.80 1.86 1xqiA1 ARG 182 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 1xqiA1 ARG 182 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.56 1xqiA1 ARG 182 HD2 -0.08 -0.03 -0.02 -0.04 3.22 3.05 1xqiA1 ARG 182 HD3 -0.10 -0.08 -0.00 -0.04 3.22 3.00 1xqiA1 GLU 183 H 0.06 0.61 0.16 -0.55 8.60 8.88 1xqiA1 GLU 183 HA 0.23 0.09 0.47 -0.75 4.29 4.33 1xqiA1 GLU 183 HB2 0.27 -0.07 0.12 -0.04 2.09 2.37 1xqiA1 GLU 183 HB3 0.70 0.01 0.03 -0.04 1.99 2.70 1xqiA1 GLU 183 HG2 -0.47 0.10 0.04 -0.04 2.34 1.98 1xqiA1 GLU 183 HG3 -0.06 0.23 0.17 -0.04 2.34 2.64 1xqiA1 ILE 184 H 0.19 0.62 -0.20 -0.55 8.25 8.30 1xqiA1 ILE 184 HA 0.40 0.03 0.38 -0.75 4.18 4.25 1xqiA1 ILE 184 HB 0.13 0.05 0.05 -0.04 1.89 2.07 1xqiA1 ILE 184 HG12 0.14 0.02 -0.15 -0.04 1.49 1.46 1xqiA1 ILE 184 HG13 0.16 -0.05 -0.10 -0.04 1.21 1.18 1xqiA1 ILE 184 HG23 0.15 0.00 -0.23 -0.04 0.93 0.81 1xqiA1 ILE 184 HD13 0.05 -0.04 -0.32 -0.04 0.88 0.53 1xqiA1 ARG 185 H 0.13 0.43 -0.09 -0.55 8.46 8.38 1xqiA1 ARG 185 HA 0.11 0.11 0.42 -0.75 4.34 4.23 1xqiA1 ARG 185 HB2 0.06 -0.04 0.13 -0.04 1.90 2.01 1xqiA1 ARG 185 HB3 0.06 0.06 0.16 -0.04 1.80 2.04 1xqiA1 ARG 185 HG2 0.00 0.05 -0.15 -0.04 1.67 1.53 1xqiA1 ARG 185 HG3 0.02 -0.08 0.02 -0.04 1.67 1.59 1xqiA1 ARG 185 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1xqiA1 ARG 185 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 1xqiA1 PHE 186 H 0.20 0.50 -0.27 -0.55 8.34 8.22 1xqiA1 PHE 186 HA -0.16 -0.06 0.27 -0.75 4.62 3.92 1xqiA1 PHE 186 HB2 -0.12 0.01 0.08 -0.04 3.15 3.08 1xqiA1 PHE 186 HB3 -0.13 0.14 0.11 -0.04 3.06 3.13 1xqiA1 PHE 186 HD2 -1.19 0.00 -0.18 -0.04 7.28 5.87 1xqiA1 PHE 186 HE2 -1.15 -0.06 -0.14 -0.04 7.38 5.98 1xqiA1 PHE 186 HZ -0.42 0.02 0.03 -0.04 7.32 6.92 1xqiA1 TRP 187 H 0.23 0.35 -0.28 -0.55 7.97 7.73 1xqiA1 TRP 187 HA -0.37 0.08 0.69 -0.75 4.62 4.26 1xqiA1 TRP 187 HB2 -0.31 0.09 0.02 -0.04 3.23 2.99 1xqiA1 TRP 187 HB3 -0.94 -0.07 -0.04 -0.04 3.23 2.14 1xqiA1 TRP 187 HD1 0.04 0.12 -0.04 -0.04 7.22 7.30 1xqiA1 TRP 187 HE1 -1.67 -0.04 -0.10 -0.04 10.20 8.35 1xqiA1 TRP 187 HE3 -0.30 0.00 -0.00 -0.04 7.59 7.25 1xqiA1 TRP 187 HZ2 -0.60 -0.00 -0.12 -0.04 7.44 6.68 1xqiA1 TRP 187 HZ3 -0.13 -0.05 -0.09 -0.04 7.13 6.82 1xqiA1 TRP 187 HH2 -0.11 -0.05 -0.11 -0.04 7.19 6.88 1xqiA1 PHE 188 H 0.15 0.49 -0.10 -0.55 8.34 8.34 1xqiA1 PHE 188 HA 0.06 0.07 0.94 -0.75 4.62 4.94 1xqiA1 PHE 188 HB2 0.07 0.04 -0.06 -0.04 3.15 3.16 1xqiA1 PHE 188 HB3 0.04 -0.03 -0.12 -0.04 3.06 2.91 1xqiA1 PHE 188 HD2 0.09 0.01 -0.09 -0.04 7.28 7.26 1xqiA1 PHE 188 HE2 0.00 -0.04 -0.22 -0.04 7.38 7.08 1xqiA1 PHE 188 HZ -0.10 0.05 -0.30 -0.04 7.32 6.93 1xqiA1 ARG 189 H 0.11 0.09 0.10 -0.55 8.46 8.21 1xqiA1 ARG 189 HA 0.04 0.16 0.65 -0.75 4.34 4.44 1xqiA1 ARG 189 HB2 0.05 -0.02 0.09 -0.04 1.90 1.98 1xqiA1 ARG 189 HB3 0.03 -0.12 0.10 -0.04 1.80 1.76 1xqiA1 ARG 189 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1xqiA1 ARG 189 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 1xqiA1 ARG 189 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 1xqiA1 ARG 189 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.22 1xqiA1 GLU 190 H 0.03 0.14 0.13 -0.55 8.60 8.36 1xqiA1 GLU 190 HA 0.04 0.14 0.40 -0.75 4.29 4.11 1xqiA1 GLU 190 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 1xqiA1 GLU 190 HB3 0.01 0.04 0.00 -0.04 1.99 2.01 1xqiA1 GLU 190 HG2 0.02 -0.01 0.10 -0.04 2.34 2.41 1xqiA1 GLU 190 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1xqiA1 GLU 191 H 0.03 0.01 -0.31 -0.55 8.60 7.79 1xqiA1 GLU 191 HA 0.01 0.08 0.17 -0.75 4.29 3.80 1xqiA1 GLU 191 HB2 0.02 0.00 -0.04 -0.04 2.09 2.03 1xqiA1 GLU 191 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1xqiA1 GLU 191 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1xqiA1 GLU 191 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1xqiA1 GLU 192 H 0.07 0.26 -0.45 -0.55 8.60 7.93 1xqiA1 GLU 192 HA 0.03 0.14 0.73 -0.75 4.29 4.43 1xqiA1 GLU 192 HB2 0.25 0.06 0.04 -0.04 2.09 2.40 1xqiA1 GLU 192 HB3 0.19 0.02 0.08 -0.04 1.99 2.24 1xqiA1 GLU 192 HG2 0.08 0.03 -0.03 -0.04 2.34 2.38 1xqiA1 GLU 192 HG3 0.10 -0.15 -0.03 -0.04 2.34 2.22 1xqiA1 VAL 193 H 0.01 0.30 -0.24 -0.55 8.24 7.75 1xqiA1 VAL 193 HA -0.19 0.22 0.73 -0.75 4.13 4.14 1xqiA1 VAL 193 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1xqiA1 VAL 193 HG13 -0.07 -0.03 -0.20 -0.04 0.97 0.63 1xqiA1 VAL 193 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.68 1xqiA1 LEU 194 H -0.09 0.62 0.15 -0.55 8.37 8.51 1xqiA1 LEU 194 HA -0.03 0.00 0.34 -0.75 4.35 3.91 1xqiA1 LEU 194 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1xqiA1 LEU 194 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.52 1xqiA1 LEU 194 HG -0.07 0.34 0.19 -0.04 1.64 2.06 1xqiA1 LEU 194 HD13 -0.04 -0.04 0.08 -0.04 0.93 0.89 1xqiA1 LEU 194 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.82 1xqiA1 GLU 195 H -0.02 0.09 0.10 -0.55 8.60 8.23 1xqiA1 GLU 195 HA -0.02 0.21 0.59 -0.75 4.29 4.32 1xqiA1 GLU 195 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 1xqiA1 GLU 195 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 1xqiA1 GLU 195 HG2 -0.02 0.17 -0.06 -0.04 2.34 2.39 1xqiA1 GLU 195 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21