============================================================================= 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 24.145 56.891 48.524 -99.200 -91.000 PHE 48 1.000 30.429 71.159 53.047 -99.200 -91.000 TYR 49 0.840 34.392 69.259 55.858 -99.200 -91.000 TRP 55 1.040 33.176 69.771 62.976 -99.200 -91.000 TRP6 55 1.020 35.233 70.128 61.856 -99.200 -91.000 TYR 67 0.840 48.659 61.793 66.248 -99.200 -91.000 TYR 97 0.840 40.630 63.359 50.709 -99.200 -91.000 HIS 125 0.900 40.639 50.098 60.604 -99.200 -91.000 TYR 136 0.840 32.389 50.275 46.273 -99.200 -91.000 PHE 152 1.000 43.628 59.756 50.746 -99.200 -91.000 HIS 156 0.900 30.064 66.168 54.852 -99.200 -91.000 PHE 170 1.000 29.596 76.119 51.174 -99.200 -91.000 TRP 171 1.040 28.850 71.833 48.700 -99.200 -91.000 TRP6 171 1.020 30.697 72.555 47.391 -99.200 -91.000 PHE 172 1.000 23.749 71.008 44.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqiB1 PRO 14 HA -0.00 -0.03 0.19 -0.51 4.44 4.08 1xqiB1 PRO 14 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1xqiB1 PRO 14 HB3 -0.00 0.00 0.03 -0.04 2.02 2.01 1xqiB1 PRO 14 HG2 0.00 -0.04 0.04 -0.04 2.03 1.99 1xqiB1 PRO 14 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 1xqiB1 PRO 14 HD2 -0.00 -0.02 0.00 -0.04 3.68 3.62 1xqiB1 PRO 14 HD3 -0.00 0.01 0.02 -0.04 3.65 3.64 1xqiB1 VAL 15 H -0.01 0.10 0.05 -0.55 8.24 7.84 1xqiB1 VAL 15 HA -0.00 -0.03 0.36 -0.75 4.13 3.70 1xqiB1 VAL 15 HB -0.01 0.06 0.04 -0.04 2.12 2.17 1xqiB1 VAL 15 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 1xqiB1 VAL 15 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95 1xqiB1 GLU 16 H -0.00 -0.02 0.14 -0.55 8.60 8.17 1xqiB1 GLU 16 HA -0.00 0.12 0.35 -0.75 4.29 4.00 1xqiB1 GLU 16 HB2 -0.00 0.03 0.19 -0.04 2.09 2.27 1xqiB1 GLU 16 HB3 -0.01 -0.05 0.22 -0.04 1.99 2.11 1xqiB1 GLU 16 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.18 1xqiB1 GLU 16 HG3 -0.00 0.07 0.13 -0.04 2.34 2.50 1xqiB1 LYS 17 H -0.00 0.17 0.25 -0.55 8.42 8.28 1xqiB1 LYS 17 HA -0.03 0.34 1.10 -0.75 4.32 4.97 1xqiB1 LYS 17 HB2 -0.00 -0.09 -0.05 -0.04 1.87 1.69 1xqiB1 LYS 17 HB3 -0.03 0.08 -0.05 -0.04 1.79 1.75 1xqiB1 LYS 17 HG2 -0.03 0.04 -0.22 -0.04 1.46 1.21 1xqiB1 LYS 17 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.28 1xqiB1 LYS 17 HD2 -0.04 0.02 -0.17 -0.04 1.69 1.47 1xqiB1 LYS 17 HD3 -0.03 0.04 -0.15 -0.04 1.68 1.49 1xqiB1 LYS 17 HE2 0.00 -0.08 -0.09 -0.04 2.99 2.78 1xqiB1 LYS 17 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 1xqiB1 THR 18 H -0.04 0.80 0.35 -0.55 8.28 8.83 1xqiB1 THR 18 HA 0.01 0.07 0.76 -0.75 4.39 4.47 1xqiB1 THR 18 HB -0.03 -0.13 -0.38 -0.04 4.32 3.74 1xqiB1 THR 18 HG23 -0.11 0.07 -0.20 -0.04 1.22 0.94 1xqiB1 LEU 19 H 0.05 0.04 0.20 -0.55 8.37 8.11 1xqiB1 LEU 19 HA 0.07 0.25 0.92 -0.75 4.35 4.84 1xqiB1 LEU 19 HB2 0.20 0.00 -0.08 -0.04 1.64 1.73 1xqiB1 LEU 19 HB3 0.23 -0.13 0.08 -0.04 1.64 1.78 1xqiB1 LEU 19 HG 0.46 -0.01 -0.29 -0.04 1.64 1.76 1xqiB1 LEU 19 HD13 0.26 0.01 -0.33 -0.04 0.93 0.82 1xqiB1 LEU 19 HD23 0.29 0.02 -0.08 -0.04 0.89 1.08 1xqiB1 LEU 20 H 0.01 0.32 0.21 -0.55 8.37 8.37 1xqiB1 LEU 20 HA 0.03 0.38 1.04 -0.75 4.35 5.05 1xqiB1 LEU 20 HB2 -0.16 -0.06 -0.13 -0.04 1.64 1.25 1xqiB1 LEU 20 HB3 -0.11 0.01 0.04 -0.04 1.64 1.54 1xqiB1 LEU 20 HG 0.04 0.13 -0.15 -0.04 1.64 1.61 1xqiB1 LEU 20 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.79 1xqiB1 LEU 20 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 1xqiB1 ILE 21 H 0.11 0.48 0.28 -0.55 8.25 8.56 1xqiB1 ILE 21 HA -0.14 0.30 1.12 -0.75 4.18 4.71 1xqiB1 ILE 21 HB 0.01 -0.13 0.04 -0.04 1.89 1.77 1xqiB1 ILE 21 HG12 -0.42 0.03 -0.12 -0.04 1.49 0.94 1xqiB1 ILE 21 HG13 0.06 -0.05 -0.10 -0.04 1.21 1.08 1xqiB1 ILE 21 HG23 -0.26 0.02 -0.27 -0.04 0.93 0.39 1xqiB1 ILE 21 HD13 -0.45 0.00 -0.11 -0.04 0.88 0.28 1xqiB1 LEU 22 H -0.09 0.86 0.34 -0.55 8.37 8.93 1xqiB1 LEU 22 HA 0.00 0.20 0.97 -0.75 4.35 4.77 1xqiB1 LEU 22 HB2 -0.06 0.09 0.26 -0.04 1.64 1.90 1xqiB1 LEU 22 HB3 -0.06 0.00 -0.02 -0.04 1.64 1.53 1xqiB1 LEU 22 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 1xqiB1 LEU 22 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.79 1xqiB1 LEU 22 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 1xqiB1 LYS 23 H -0.00 0.56 0.16 -0.55 8.42 8.59 1xqiB1 LYS 23 HA -0.16 0.18 0.30 -0.75 4.32 3.89 1xqiB1 LYS 23 HB2 0.03 -0.18 -0.06 -0.04 1.87 1.63 1xqiB1 LYS 23 HB3 -0.40 0.09 0.04 -0.04 1.79 1.48 1xqiB1 LYS 23 HG2 -0.02 0.05 -0.23 -0.04 1.46 1.21 1xqiB1 LYS 23 HG3 0.06 0.09 -0.38 -0.04 1.46 1.19 1xqiB1 LYS 23 HD2 0.27 -0.20 -0.32 -0.04 1.69 1.40 1xqiB1 LYS 23 HD3 0.16 0.05 -0.12 -0.04 1.68 1.73 1xqiB1 LYS 23 HE2 0.24 0.01 -0.21 -0.04 2.99 2.99 1xqiB1 LYS 23 HE3 0.24 -0.05 -0.77 -0.04 2.99 2.37 1xqiB1 PRO 24 HA -0.10 0.36 0.24 -0.51 4.44 4.44 1xqiB1 PRO 24 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.16 1xqiB1 PRO 24 HB3 -0.07 -0.00 -0.09 -0.04 2.02 1.82 1xqiB1 PRO 24 HG2 -0.24 0.58 0.24 -0.04 2.03 2.58 1xqiB1 PRO 24 HG3 -0.16 0.13 -0.09 -0.04 2.03 1.86 1xqiB1 PRO 24 HD2 -0.83 0.03 0.15 -0.04 3.68 2.99 1xqiB1 PRO 24 HD3 -0.37 0.07 0.12 -0.04 3.65 3.43 1xqiB1 ASP 25 H -0.01 0.12 -0.13 -0.55 8.40 7.82 1xqiB1 ASP 25 HA -0.10 0.11 0.40 -0.75 4.63 4.28 1xqiB1 ASP 25 HB2 -0.14 0.04 -0.03 -0.04 2.71 2.55 1xqiB1 ASP 25 HB3 -0.44 0.06 0.09 -0.04 2.70 2.36 1xqiB1 ALA 26 H -0.01 0.08 -0.17 -0.55 8.40 7.76 1xqiB1 ALA 26 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1xqiB1 ALA 26 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1xqiB1 VAL 27 H -0.05 0.57 -0.28 -0.55 8.24 7.92 1xqiB1 VAL 27 HA -0.05 -0.11 0.54 -0.75 4.13 3.76 1xqiB1 VAL 27 HB -0.06 0.26 0.07 -0.04 2.12 2.35 1xqiB1 VAL 27 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.71 1xqiB1 VAL 27 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.65 1xqiB1 ALA 28 H -0.04 0.48 -0.13 -0.55 8.40 8.16 1xqiB1 ALA 28 HA -0.03 0.01 0.28 -0.75 4.34 3.85 1xqiB1 ALA 28 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 1xqiB1 ARG 29 H -0.03 0.47 -0.14 -0.55 8.46 8.21 1xqiB1 ARG 29 HA -0.00 0.11 0.70 -0.75 4.34 4.39 1xqiB1 ARG 29 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 1xqiB1 ARG 29 HB3 0.02 -0.03 0.12 -0.04 1.80 1.86 1xqiB1 ARG 29 HG2 0.01 -0.03 0.03 -0.04 1.67 1.65 1xqiB1 ARG 29 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 1xqiB1 ARG 29 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 1xqiB1 ARG 29 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.07 1xqiB1 GLY 30 H -0.03 0.46 -0.48 -0.55 8.43 7.83 1xqiB1 GLY 30 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1xqiB1 GLY 30 HA3 -0.02 0.07 0.53 -0.51 4.01 4.09 1xqiB1 LEU 31 H -0.06 0.52 -0.01 -0.55 8.37 8.28 1xqiB1 LEU 31 HA -0.12 0.12 0.61 -0.75 4.35 4.20 1xqiB1 LEU 31 HB2 -0.13 0.10 0.02 -0.04 1.64 1.58 1xqiB1 LEU 31 HB3 -0.34 -0.07 0.10 -0.04 1.64 1.29 1xqiB1 LEU 31 HG -0.05 0.02 -0.11 -0.04 1.64 1.46 1xqiB1 LEU 31 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 1xqiB1 LEU 31 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.67 1xqiB1 VAL 32 H -0.06 0.19 -0.29 -0.55 8.24 7.53 1xqiB1 VAL 32 HA -0.05 0.09 0.39 -0.75 4.13 3.81 1xqiB1 VAL 32 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1xqiB1 VAL 32 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1xqiB1 VAL 32 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 1xqiB1 ASP 33 H -0.04 0.24 -0.16 -0.55 8.40 7.89 1xqiB1 ASP 33 HA -0.02 0.07 0.16 -0.75 4.63 4.08 1xqiB1 ASP 33 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1xqiB1 ASP 33 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1xqiB1 GLU 34 H -0.09 0.10 -0.51 -0.55 8.60 7.55 1xqiB1 GLU 34 HA -0.05 0.05 0.16 -0.75 4.29 3.69 1xqiB1 GLU 34 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.02 1xqiB1 GLU 34 HB3 -0.37 0.08 -0.01 -0.04 1.99 1.65 1xqiB1 GLU 34 HG2 0.16 0.03 -0.00 -0.04 2.34 2.49 1xqiB1 GLU 34 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1xqiB1 ILE 35 H -0.18 0.58 -0.08 -0.55 8.25 8.02 1xqiB1 ILE 35 HA -0.30 0.07 0.66 -0.75 4.18 3.86 1xqiB1 ILE 35 HB -0.08 0.08 0.09 -0.04 1.89 1.94 1xqiB1 ILE 35 HG12 -0.35 -0.02 -0.07 -0.04 1.49 1.01 1xqiB1 ILE 35 HG13 -0.32 0.18 0.05 -0.04 1.21 1.08 1xqiB1 ILE 35 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1xqiB1 ILE 35 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 1xqiB1 ILE 36 H -0.04 0.61 -0.02 -0.55 8.25 8.25 1xqiB1 ILE 36 HA 0.18 0.02 0.44 -0.75 4.18 4.06 1xqiB1 ILE 36 HB 0.00 0.09 0.11 -0.04 1.89 2.05 1xqiB1 ILE 36 HG12 0.07 -0.01 -0.01 -0.04 1.49 1.49 1xqiB1 ILE 36 HG13 0.03 0.11 0.06 -0.04 1.21 1.36 1xqiB1 ILE 36 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1xqiB1 ILE 36 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1xqiB1 SER 37 H -0.05 0.56 -0.26 -0.55 8.46 8.16 1xqiB1 SER 37 HA -0.01 -0.04 0.28 -0.75 4.49 3.97 1xqiB1 SER 37 HB2 -0.03 0.10 0.11 -0.04 3.95 4.09 1xqiB1 SER 37 HB3 -0.05 0.22 0.09 -0.04 3.93 4.14 1xqiB1 ARG 38 H -0.20 0.32 -0.31 -0.55 8.46 7.72 1xqiB1 ARG 38 HA -0.08 0.02 0.41 -0.75 4.34 3.93 1xqiB1 ARG 38 HB2 -0.52 0.03 0.03 -0.04 1.90 1.41 1xqiB1 ARG 38 HB3 -0.16 -0.01 0.07 -0.04 1.80 1.66 1xqiB1 ARG 38 HG2 -0.14 0.10 0.16 -0.04 1.67 1.75 1xqiB1 ARG 38 HG3 -0.20 -0.02 0.09 -0.04 1.67 1.50 1xqiB1 ARG 38 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1xqiB1 ARG 38 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 1xqiB1 PHE 39 H -0.29 0.43 -0.18 -0.55 8.34 7.75 1xqiB1 PHE 39 HA 0.00 -0.01 0.35 -0.75 4.62 4.21 1xqiB1 PHE 39 HB2 -0.01 0.11 0.08 -0.04 3.15 3.29 1xqiB1 PHE 39 HB3 -0.01 -0.08 -0.06 -0.04 3.06 2.88 1xqiB1 PHE 39 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 1xqiB1 PHE 39 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 1xqiB1 PHE 39 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 1xqiB1 LYS 40 H 0.08 0.62 -0.12 -0.55 8.42 8.45 1xqiB1 LYS 40 HA 0.06 0.18 0.48 -0.75 4.32 4.28 1xqiB1 LYS 40 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1xqiB1 LYS 40 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 1xqiB1 LYS 40 HG2 0.02 0.00 -0.25 -0.04 1.46 1.19 1xqiB1 LYS 40 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1xqiB1 LYS 40 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1xqiB1 LYS 40 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1xqiB1 LYS 40 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1xqiB1 LYS 40 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1xqiB1 LYS 41 H 0.01 0.63 -0.03 -0.55 8.42 8.48 1xqiB1 LYS 41 HA 0.01 0.00 0.37 -0.75 4.32 3.95 1xqiB1 LYS 41 HB2 -0.00 0.11 0.13 -0.04 1.87 2.06 1xqiB1 LYS 41 HB3 0.00 -0.06 0.03 -0.04 1.79 1.73 1xqiB1 LYS 41 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 1xqiB1 LYS 41 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1xqiB1 LYS 41 HD2 -0.01 0.12 -0.07 -0.04 1.69 1.68 1xqiB1 LYS 41 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1xqiB1 LYS 41 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1xqiB1 LYS 41 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xqiB1 ALA 42 H 0.05 0.38 -0.39 -0.55 8.40 7.89 1xqiB1 ALA 42 HA 0.03 0.04 0.52 -0.75 4.34 4.18 1xqiB1 ALA 42 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 1xqiB1 GLY 43 H 0.04 0.54 -0.41 -0.55 8.43 8.05 1xqiB1 GLY 43 HA2 0.02 -0.00 0.29 -0.51 4.01 3.81 1xqiB1 GLY 43 HA3 0.02 0.05 0.80 -0.51 4.01 4.37 1xqiB1 LEU 44 H 0.07 0.39 0.01 -0.55 8.37 8.29 1xqiB1 LEU 44 HA 0.01 0.16 0.88 -0.75 4.35 4.64 1xqiB1 LEU 44 HB2 0.10 0.09 -0.01 -0.04 1.64 1.78 1xqiB1 LEU 44 HB3 -0.02 -0.05 -0.12 -0.04 1.64 1.42 1xqiB1 LEU 44 HG 0.05 0.01 -0.20 -0.04 1.64 1.47 1xqiB1 LEU 44 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 1xqiB1 LEU 44 HD23 -0.02 -0.02 -0.30 -0.04 0.89 0.51 1xqiB1 LYS 45 H -0.01 0.58 0.34 -0.55 8.42 8.77 1xqiB1 LYS 45 HA 0.00 0.17 0.96 -0.75 4.32 4.70 1xqiB1 ILE 46 H -0.01 0.15 0.11 -0.55 8.25 7.95 1xqiB1 ILE 46 HA -0.06 0.29 0.84 -0.75 4.18 4.50 1xqiB1 ILE 46 HB -0.02 -0.06 0.19 -0.04 1.89 1.96 1xqiB1 ILE 46 HG12 -0.00 0.05 -0.07 -0.04 1.49 1.43 1xqiB1 ILE 46 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 1xqiB1 ILE 46 HG23 -0.04 0.02 -0.19 -0.04 0.93 0.68 1xqiB1 ILE 46 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1xqiB1 VAL 47 H -0.09 0.59 0.23 -0.55 8.24 8.42 1xqiB1 VAL 47 HA -0.07 0.16 0.87 -0.75 4.13 4.34 1xqiB1 VAL 47 HB -0.08 0.12 0.10 -0.04 2.12 2.23 1xqiB1 VAL 47 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.73 1xqiB1 VAL 47 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.61 1xqiB1 ALA 48 H -0.15 0.32 -0.06 -0.55 8.40 7.95 1xqiB1 ALA 48 HA -0.19 0.05 0.41 -0.75 4.34 3.86 1xqiB1 ALA 48 HB3 -0.85 0.01 -0.03 -0.04 1.41 0.49 1xqiB1 LEU 49 H -0.00 0.24 0.14 -0.55 8.37 8.19 1xqiB1 LEU 49 HA 0.05 0.38 0.93 -0.75 4.35 4.96 1xqiB1 LEU 49 HB2 -0.02 -0.05 -0.31 -0.04 1.64 1.22 1xqiB1 LEU 49 HB3 0.01 -0.06 0.03 -0.04 1.64 1.57 1xqiB1 LEU 49 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 1xqiB1 LEU 49 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 1xqiB1 LEU 49 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 1xqiB1 LYS 50 H 0.07 0.62 0.17 -0.55 8.42 8.72 1xqiB1 LYS 50 HA 0.02 0.10 0.13 -0.75 4.32 3.82 1xqiB1 LYS 50 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 1xqiB1 LYS 50 HB3 0.10 0.11 0.14 -0.04 1.79 2.09 1xqiB1 LYS 50 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 1xqiB1 LYS 50 HG3 -0.14 0.04 -0.11 -0.04 1.46 1.21 1xqiB1 LYS 50 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1xqiB1 LYS 50 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.64 1xqiB1 LYS 50 HE2 -0.59 -0.04 -0.08 -0.04 2.99 2.25 1xqiB1 LYS 50 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1xqiB1 VAL 52 HA -0.05 -0.11 0.27 -0.75 4.13 3.48 1xqiB1 VAL 52 HB -0.02 -0.01 -0.22 -0.04 2.12 1.84 1xqiB1 VAL 52 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.61 1xqiB1 VAL 52 HG23 -0.49 -0.01 -0.05 -0.04 0.95 0.36 1xqiB1 LYS 53 H -0.01 0.09 0.09 -0.55 8.42 8.04 1xqiB1 LYS 53 HA -0.02 0.21 0.81 -0.75 4.32 4.56 1xqiB1 LYS 53 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 1xqiB1 LYS 53 HB3 0.01 -0.05 0.09 -0.04 1.79 1.79 1xqiB1 LYS 53 HG2 0.00 0.18 -0.07 -0.04 1.46 1.53 1xqiB1 LYS 53 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.26 1xqiB1 LYS 53 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 1xqiB1 LYS 53 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 1xqiB1 LYS 53 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1xqiB1 LYS 53 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xqiB1 ALA 54 H 0.03 0.23 -0.03 -0.55 8.40 8.08 1xqiB1 ALA 54 HA 0.16 0.01 0.55 -0.75 4.34 4.31 1xqiB1 ALA 54 HB3 0.23 0.02 0.03 -0.04 1.41 1.65 1xqiB1 SER 55 H 0.07 0.02 0.18 -0.55 8.46 8.19 1xqiB1 SER 55 HA 0.04 0.27 0.73 -0.75 4.49 4.77 1xqiB1 SER 55 HB2 0.02 0.03 0.15 -0.04 3.95 4.12 1xqiB1 SER 55 HB3 0.03 0.09 0.15 -0.04 3.93 4.15 1xqiB1 PRO 56 HA 0.06 0.19 0.57 -0.51 4.44 4.75 1xqiB1 PRO 56 HB2 0.04 -0.05 0.05 -0.04 2.28 2.28 1xqiB1 PRO 56 HB3 0.05 0.08 0.06 -0.04 2.02 2.16 1xqiB1 PRO 56 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 1xqiB1 PRO 56 HG3 0.04 0.18 0.06 -0.04 2.03 2.28 1xqiB1 PRO 56 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 1xqiB1 PRO 56 HD3 0.04 0.29 0.21 -0.04 3.65 4.14 1xqiB1 GLU 57 H 0.03 0.13 -0.13 -0.55 8.60 8.09 1xqiB1 GLU 57 HA 0.03 0.10 0.34 -0.75 4.29 4.01 1xqiB1 GLU 57 HB2 0.01 0.04 -0.06 -0.04 2.09 2.05 1xqiB1 GLU 57 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1xqiB1 GLU 57 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1xqiB1 GLU 57 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 1xqiB1 GLU 58 H 0.04 0.08 -0.28 -0.55 8.60 7.89 1xqiB1 GLU 58 HA 0.11 0.06 0.42 -0.75 4.29 4.13 1xqiB1 GLU 58 HB2 0.07 0.09 0.15 -0.04 2.09 2.36 1xqiB1 GLU 58 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.98 1xqiB1 GLU 58 HG2 -0.13 0.05 0.02 -0.04 2.34 2.24 1xqiB1 GLU 58 HG3 -0.02 -0.10 0.05 -0.04 2.34 2.22 1xqiB1 ILE 59 H 0.09 0.41 -0.17 -0.55 8.25 8.04 1xqiB1 ILE 59 HA 0.13 0.02 0.31 -0.75 4.18 3.89 1xqiB1 ILE 59 HB 0.12 0.08 0.12 -0.04 1.89 2.17 1xqiB1 ILE 59 HG12 0.13 0.08 -0.02 -0.04 1.49 1.64 1xqiB1 ILE 59 HG13 0.12 0.19 -0.04 -0.04 1.21 1.44 1xqiB1 ILE 59 HG23 0.27 0.02 -0.11 -0.04 0.93 1.06 1xqiB1 ILE 59 HD13 0.21 -0.03 -0.11 -0.04 0.88 0.90 1xqiB1 GLU 60 H 0.07 0.44 -0.21 -0.55 8.60 8.35 1xqiB1 GLU 60 HA 0.06 0.04 0.39 -0.75 4.29 4.02 1xqiB1 GLU 60 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 1xqiB1 GLU 60 HB3 0.02 -0.04 -0.13 -0.04 1.99 1.80 1xqiB1 GLU 60 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.29 1xqiB1 GLU 60 HG3 0.06 0.06 0.00 -0.04 2.34 2.41 1xqiB1 ARG 61 H 0.03 0.50 -0.09 -0.55 8.46 8.34 1xqiB1 ARG 61 HA -0.05 0.01 0.54 -0.75 4.34 4.09 1xqiB1 ARG 61 HB2 0.11 0.12 0.13 -0.04 1.90 2.22 1xqiB1 ARG 61 HB3 0.18 -0.03 -0.08 -0.04 1.80 1.83 1xqiB1 ARG 61 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 1xqiB1 ARG 61 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1xqiB1 ARG 61 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1xqiB1 ARG 61 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1xqiB1 PHE 62 H -0.13 0.42 -0.31 -0.55 8.34 7.77 1xqiB1 PHE 62 HA -1.27 -0.03 0.48 -0.75 4.62 3.04 1xqiB1 PHE 62 HB2 -1.27 0.00 0.00 -0.04 3.15 1.85 1xqiB1 PHE 62 HB3 -0.45 0.08 0.12 -0.04 3.06 2.77 1xqiB1 PHE 62 HD2 -1.32 0.04 -0.10 -0.04 7.28 5.86 1xqiB1 PHE 62 HE2 -0.62 -0.03 -0.08 -0.04 7.38 6.61 1xqiB1 PHE 62 HZ -0.23 -0.09 -0.13 -0.04 7.32 6.83 1xqiB1 TYR 63 H -0.06 0.54 -0.03 -0.55 8.29 8.18 1xqiB1 TYR 63 HA -0.70 -0.02 0.59 -0.75 4.56 3.68 1xqiB1 TYR 63 HB2 -0.22 0.13 0.11 -0.04 3.06 3.04 1xqiB1 TYR 63 HB3 -0.71 -0.04 0.00 -0.04 2.98 2.19 1xqiB1 TYR 63 HD2 -0.05 0.08 0.01 -0.04 7.15 7.16 1xqiB1 TYR 63 HE2 0.21 -0.01 -0.06 -0.04 6.85 6.94 1xqiB1 PRO 64 HA -0.39 0.11 0.27 -0.51 4.44 3.92 1xqiB1 PRO 64 HB2 -0.70 -0.09 -0.04 -0.04 2.28 1.41 1xqiB1 PRO 64 HB3 -0.33 -0.09 0.14 -0.04 2.02 1.69 1xqiB1 PRO 64 HG2 -1.04 -0.04 0.07 -0.04 2.03 0.97 1xqiB1 PRO 64 HG3 -0.49 0.05 0.10 -0.04 2.03 1.64 1xqiB1 PRO 64 HD2 -1.78 0.07 0.13 -0.04 3.68 2.06 1xqiB1 PRO 64 HD3 -0.69 0.17 0.23 -0.04 3.65 3.31 1xqiB1 SER 65 H -0.15 0.03 0.16 -0.55 8.46 7.95 1xqiB1 SER 65 HA -0.02 0.31 0.90 -0.75 4.49 4.93 1xqiB1 SER 65 HB2 -0.06 -0.03 0.06 -0.04 3.95 3.88 1xqiB1 SER 65 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1xqiB1 SER 66 H -0.01 0.02 0.05 -0.55 8.46 7.97 1xqiB1 SER 66 HA 0.05 0.11 0.39 -0.75 4.49 4.28 1xqiB1 SER 66 HB2 0.07 -0.03 0.14 -0.04 3.95 4.09 1xqiB1 SER 66 HB3 0.04 0.12 0.15 -0.04 3.93 4.20 1xqiB1 GLU 67 H 0.06 0.18 0.19 -0.55 8.60 8.48 1xqiB1 GLU 67 HA 0.08 0.17 0.59 -0.75 4.29 4.37 1xqiB1 GLU 67 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 1xqiB1 GLU 67 HB3 0.04 -0.02 0.11 -0.04 1.99 2.07 1xqiB1 GLU 67 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1xqiB1 GLU 67 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1xqiB1 GLU 68 H 0.08 0.10 -0.06 -0.55 8.60 8.17 1xqiB1 GLU 68 HA 0.04 0.10 0.35 -0.75 4.29 4.02 1xqiB1 GLU 68 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1xqiB1 GLU 68 HB3 0.09 0.00 0.04 -0.04 1.99 2.08 1xqiB1 GLU 68 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.31 1xqiB1 GLU 68 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 1xqiB1 TRP 69 H 0.27 0.03 -0.32 -0.55 7.97 7.41 1xqiB1 TRP 69 HA 0.01 0.07 0.39 -0.75 4.62 4.34 1xqiB1 TRP 69 HB2 0.00 -0.07 0.04 -0.04 3.23 3.16 1xqiB1 TRP 69 HB3 0.01 0.11 -0.08 -0.04 3.23 3.23 1xqiB1 TRP 69 HD1 0.03 -0.05 0.01 -0.04 7.22 7.17 1xqiB1 TRP 69 HE1 0.10 0.02 0.00 -0.04 10.20 10.29 1xqiB1 TRP 69 HE3 0.01 -0.00 -0.37 -0.04 7.59 7.18 1xqiB1 TRP 69 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.45 1xqiB1 TRP 69 HZ3 -0.01 0.05 -0.12 -0.04 7.13 7.00 1xqiB1 TRP 69 HH2 -0.13 0.03 -0.08 -0.04 7.19 6.97 1xqiB1 LEU 70 H 0.28 0.42 -0.28 -0.55 8.37 8.25 1xqiB1 LEU 70 HA -0.07 0.09 0.39 -0.75 4.35 4.01 1xqiB1 LEU 70 HB2 0.11 -0.00 0.13 -0.04 1.64 1.84 1xqiB1 LEU 70 HB3 0.07 -0.01 0.05 -0.04 1.64 1.71 1xqiB1 LEU 70 HG 0.34 0.14 -0.14 -0.04 1.64 1.93 1xqiB1 LEU 70 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 1xqiB1 LEU 70 HD23 0.38 -0.01 -0.23 -0.04 0.89 0.99 1xqiB1 GLN 71 H 0.01 0.73 -0.13 -0.55 8.47 8.54 1xqiB1 GLN 71 HA -0.04 -0.09 0.12 -0.75 4.36 3.60 1xqiB1 GLN 71 HB2 0.00 0.10 0.07 -0.04 2.15 2.28 1xqiB1 GLN 71 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 1xqiB1 GLN 71 HG2 -0.03 0.02 -0.12 -0.04 2.40 2.23 1xqiB1 GLN 71 HG3 -0.02 -0.12 -0.00 -0.04 2.39 2.21 1xqiB1 GLN 71 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1xqiB1 GLN 71 HE22 0.00 -0.08 -0.01 -0.04 7.69 7.57 1xqiB1 SER 72 H -0.12 0.54 -0.19 -0.55 8.46 8.14 1xqiB1 SER 72 HA -0.11 -0.01 0.34 -0.75 4.49 3.96 1xqiB1 SER 72 HB2 -0.09 -0.04 0.08 -0.04 3.95 3.86 1xqiB1 SER 72 HB3 -0.08 0.12 0.14 -0.04 3.93 4.07 1xqiB1 ALA 73 H -0.53 0.61 -0.01 -0.55 8.40 7.93 1xqiB1 ALA 73 HA -0.35 -0.01 0.47 -0.75 4.34 3.70 1xqiB1 ALA 73 HB3 -0.76 0.03 0.11 -0.04 1.41 0.75 1xqiB1 GLY 74 H -0.21 0.52 -0.38 -0.55 8.43 7.82 1xqiB1 GLY 74 HA2 -0.12 -0.05 0.26 -0.51 4.01 3.59 1xqiB1 GLY 74 HA3 -0.10 0.29 0.41 -0.51 4.01 4.10 1xqiB1 GLN 75 H -0.11 0.48 -0.01 -0.55 8.47 8.28 1xqiB1 GLN 75 HA -0.06 -0.02 0.47 -0.75 4.36 4.00 1xqiB1 GLN 75 HB2 -0.08 0.11 0.20 -0.04 2.15 2.35 1xqiB1 GLN 75 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 1xqiB1 GLN 75 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.36 1xqiB1 GLN 75 HG3 -0.04 -0.04 0.06 -0.04 2.39 2.33 1xqiB1 GLN 75 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 1xqiB1 GLN 75 HE22 -0.04 0.03 0.00 -0.04 7.69 7.64 1xqiB1 LYS 76 H -0.12 0.51 -0.15 -0.55 8.42 8.10 1xqiB1 LYS 76 HA -0.08 -0.02 0.43 -0.75 4.32 3.90 1xqiB1 LYS 76 HB2 -0.13 0.21 0.18 -0.04 1.87 2.09 1xqiB1 LYS 76 HB3 -0.10 -0.03 -0.01 -0.04 1.79 1.61 1xqiB1 LYS 76 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 1xqiB1 LYS 76 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 1xqiB1 LYS 76 HD2 -0.08 -0.07 0.02 -0.04 1.69 1.52 1xqiB1 LYS 76 HD3 -0.13 0.13 -0.02 -0.04 1.68 1.62 1xqiB1 LYS 76 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1xqiB1 LYS 76 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1xqiB1 LEU 77 H -0.16 0.43 -0.17 -0.55 8.37 7.92 1xqiB1 LEU 77 HA -0.27 0.04 0.54 -0.75 4.35 3.91 1xqiB1 LEU 77 HB2 -0.22 0.02 0.06 -0.04 1.64 1.46 1xqiB1 LEU 77 HB3 -0.22 0.08 0.07 -0.04 1.64 1.53 1xqiB1 LEU 77 HG -0.82 -0.02 -0.12 -0.04 1.64 0.63 1xqiB1 LEU 77 HD13 -0.55 -0.01 0.03 -0.04 0.93 0.36 1xqiB1 LEU 77 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.64 1xqiB1 LEU 78 H -0.12 0.46 -0.11 -0.55 8.37 8.05 1xqiB1 LEU 78 HA 0.01 0.05 0.50 -0.75 4.35 4.16 1xqiB1 LEU 78 HB2 -0.03 0.05 0.17 -0.04 1.64 1.78 1xqiB1 LEU 78 HB3 0.01 -0.04 0.05 -0.04 1.64 1.61 1xqiB1 LEU 78 HG -0.04 0.10 0.02 -0.04 1.64 1.67 1xqiB1 LEU 78 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.69 1xqiB1 LEU 78 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94 1xqiB1 LYS 79 H -0.06 0.78 0.03 -0.55 8.42 8.62 1xqiB1 LYS 79 HA -0.01 -0.00 0.55 -0.75 4.32 4.11 1xqiB1 ALA 80 H -0.08 0.70 0.01 -0.55 8.40 8.49 1xqiB1 ALA 80 HA -0.03 -0.07 0.32 -0.75 4.34 3.81 1xqiB1 ALA 80 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 1xqiB1 TYR 81 H -0.05 0.47 -0.42 -0.55 8.29 7.74 1xqiB1 TYR 81 HA -0.02 -0.04 0.38 -0.75 4.56 4.12 1xqiB1 TYR 81 HB2 -0.02 0.04 0.20 -0.04 3.06 3.23 1xqiB1 TYR 81 HB3 -0.02 0.21 0.09 -0.04 2.98 3.22 1xqiB1 TYR 81 HD2 -0.03 -0.07 -0.02 -0.04 7.15 7.00 1xqiB1 TYR 81 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1xqiB1 GLN 82 H 0.07 0.56 -0.03 -0.55 8.47 8.53 1xqiB1 GLN 82 HA 0.04 -0.00 0.53 -0.75 4.36 4.17 1xqiB1 GLN 82 HB2 0.02 -0.04 0.17 -0.04 2.15 2.27 1xqiB1 GLN 82 HB3 0.02 0.20 0.27 -0.04 2.02 2.48 1xqiB1 GLN 82 HG2 0.01 0.03 -0.32 -0.04 2.40 2.08 1xqiB1 GLN 82 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.28 1xqiB1 GLN 82 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1xqiB1 GLN 82 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 1xqiB1 GLU 83 H 0.03 0.36 -0.08 -0.55 8.60 8.36 1xqiB1 GLU 83 HA 0.01 0.02 0.36 -0.75 4.29 3.93 1xqiB1 GLU 83 HB2 0.01 0.15 0.07 -0.04 2.09 2.29 1xqiB1 GLU 83 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1xqiB1 GLU 83 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1xqiB1 GLU 83 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1xqiB1 LEU 84 H 0.05 0.24 -0.44 -0.55 8.37 7.67 1xqiB1 LEU 84 HA 0.01 0.20 0.96 -0.75 4.35 4.77 1xqiB1 LEU 84 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 1xqiB1 LEU 84 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 1xqiB1 LEU 84 HG 0.01 -0.07 0.00 -0.04 1.64 1.55 1xqiB1 LEU 84 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1xqiB1 LEU 84 HD23 0.04 0.04 -0.03 -0.04 0.89 0.89 1xqiB1 GLY 85 H 0.02 0.42 -0.13 -0.55 8.43 8.19 1xqiB1 GLY 85 HA2 -0.01 0.02 0.34 -0.51 4.01 3.84 1xqiB1 GLY 85 HA3 -0.01 0.03 0.54 -0.51 4.01 4.06 1xqiB1 ILE 86 H -0.01 0.37 -0.06 -0.55 8.25 8.00 1xqiB1 ILE 86 HA -0.13 0.11 0.75 -0.75 4.18 4.16 1xqiB1 ILE 86 HB -0.67 -0.06 -0.05 -0.04 1.89 1.07 1xqiB1 ILE 86 HG12 -0.02 0.06 -0.23 -0.04 1.49 1.26 1xqiB1 ILE 86 HG13 0.10 0.03 0.09 -0.04 1.21 1.39 1xqiB1 ILE 86 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.61 1xqiB1 ILE 86 HD13 0.10 0.00 -0.07 -0.04 0.88 0.87 1xqiB1 ASP 87 H -0.13 0.20 0.14 -0.55 8.40 8.06 1xqiB1 ASP 87 HA -0.08 0.16 0.49 -0.75 4.63 4.44 1xqiB1 ASP 87 HB2 -0.06 0.13 0.11 -0.04 2.71 2.85 1xqiB1 ASP 87 HB3 -0.08 -0.01 0.21 -0.04 2.70 2.77 1xqiB1 PRO 88 HA -0.25 0.10 0.31 -0.51 4.44 4.09 1xqiB1 PRO 88 HB2 0.07 0.22 0.03 -0.04 2.28 2.55 1xqiB1 PRO 88 HB3 0.28 0.06 0.13 -0.04 2.02 2.45 1xqiB1 PRO 88 HG2 0.05 -0.03 0.09 -0.04 2.03 2.09 1xqiB1 PRO 88 HG3 0.15 0.10 0.13 -0.04 2.03 2.37 1xqiB1 PRO 88 HD2 -0.02 0.01 0.22 -0.04 3.68 3.84 1xqiB1 PRO 88 HD3 -0.03 0.49 0.36 -0.04 3.65 4.42 1xqiB1 ARG 89 H -0.04 0.13 -0.39 -0.55 8.46 7.60 1xqiB1 ARG 89 HA -0.01 -0.07 0.44 -0.75 4.34 3.95 1xqiB1 ARG 89 HB2 -0.02 0.05 -0.11 -0.04 1.90 1.78 1xqiB1 ARG 89 HB3 -0.01 0.07 -0.07 -0.04 1.80 1.74 1xqiB1 ARG 89 HG2 -0.00 -0.07 -0.31 -0.04 1.67 1.25 1xqiB1 ARG 89 HG3 -0.01 0.00 -0.08 -0.04 1.67 1.53 1xqiB1 ARG 89 HD2 -0.01 0.05 -0.10 -0.04 3.22 3.12 1xqiB1 ARG 89 HD3 -0.00 -0.04 -0.11 -0.04 3.22 3.03 1xqiB1 ALA 90 H -0.07 0.25 -0.21 -0.55 8.40 7.81 1xqiB1 ALA 90 HA -0.04 0.14 0.62 -0.75 4.34 4.31 1xqiB1 ALA 90 HB3 -0.06 0.02 0.09 -0.04 1.41 1.41 1xqiB1 LYS 91 H -0.12 0.20 -0.21 -0.55 8.42 7.74 1xqiB1 LYS 91 HA -0.07 0.14 0.48 -0.75 4.32 4.13 1xqiB1 LYS 91 HB2 -0.27 -0.03 -0.04 -0.04 1.87 1.50 1xqiB1 LYS 91 HB3 -0.22 -0.02 0.01 -0.04 1.79 1.52 1xqiB1 LYS 91 HG2 -0.09 -0.00 -0.08 -0.04 1.46 1.25 1xqiB1 LYS 91 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.35 1xqiB1 LYS 91 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 1xqiB1 LYS 91 HD3 -0.13 -0.07 -0.06 -0.04 1.68 1.38 1xqiB1 LYS 91 HE2 0.01 0.18 -0.00 -0.04 2.99 3.14 1xqiB1 LYS 91 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xqiB1 ILE 92 H -0.02 0.49 0.08 -0.55 8.25 8.25 1xqiB1 ILE 92 HA 0.02 0.24 0.82 -0.75 4.18 4.50 1xqiB1 ILE 92 HB 0.05 -0.05 0.12 -0.04 1.89 1.97 1xqiB1 ILE 92 HG12 0.13 -0.04 0.09 -0.04 1.49 1.63 1xqiB1 ILE 92 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.22 1xqiB1 ILE 92 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.80 1xqiB1 ILE 92 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 1xqiB1 GLY 93 H -0.01 0.10 0.04 -0.55 8.43 8.02 1xqiB1 GLY 93 HA2 -0.00 0.14 0.37 -0.51 4.01 4.01 1xqiB1 GLY 93 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1xqiB1 THR 94 H 0.02 0.32 -0.20 -0.55 8.28 7.87 1xqiB1 THR 94 HA 0.01 0.05 0.42 -0.75 4.39 4.12 1xqiB1 THR 94 HB 0.02 0.26 -0.22 -0.04 4.32 4.33 1xqiB1 THR 94 HG23 0.03 0.04 -0.37 -0.04 1.22 0.87 1xqiB1 ASP 95 H 0.01 0.09 0.08 -0.55 8.40 8.04 1xqiB1 ASP 95 HA 0.04 0.23 0.51 -0.75 4.63 4.65 1xqiB1 ASP 95 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1xqiB1 ASP 95 HB3 0.03 0.02 -0.03 -0.04 2.70 2.67 1xqiB1 ASP 96 H 0.01 0.04 0.06 -0.55 8.40 7.96 1xqiB1 ASP 96 HA 0.00 0.22 0.71 -0.75 4.63 4.81 1xqiB1 ASP 96 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 1xqiB1 ASP 96 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1xqiB1 PRO 97 HA -0.03 0.10 0.26 -0.51 4.44 4.26 1xqiB1 PRO 97 HB2 -0.02 -0.06 0.10 -0.04 2.28 2.26 1xqiB1 PRO 97 HB3 -0.04 0.14 0.09 -0.04 2.02 2.18 1xqiB1 PRO 97 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 1xqiB1 PRO 97 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 1xqiB1 PRO 97 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 1xqiB1 PRO 97 HD3 -0.00 0.38 0.38 -0.04 3.65 4.36 1xqiB1 VAL 98 H -0.00 0.10 -0.20 -0.55 8.24 7.59 1xqiB1 VAL 98 HA 0.00 0.10 0.30 -0.75 4.13 3.78 1xqiB1 VAL 98 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1xqiB1 VAL 98 HG13 0.03 0.02 -0.13 -0.04 0.97 0.86 1xqiB1 VAL 98 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1xqiB1 GLU 99 H 0.01 0.06 -0.17 -0.55 8.60 7.95 1xqiB1 GLU 99 HA 0.02 0.07 0.43 -0.75 4.29 4.06 1xqiB1 GLU 99 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 1xqiB1 GLU 99 HB3 0.02 0.09 -0.06 -0.04 1.99 2.00 1xqiB1 GLU 99 HG2 0.02 0.07 0.02 -0.04 2.34 2.40 1xqiB1 GLU 99 HG3 0.02 -0.08 0.00 -0.04 2.34 2.24 1xqiB1 VAL 100 H -0.00 0.52 -0.27 -0.55 8.24 7.94 1xqiB1 VAL 100 HA 0.01 0.10 0.49 -0.75 4.13 3.98 1xqiB1 VAL 100 HB -0.04 0.06 0.04 -0.04 2.12 2.14 1xqiB1 VAL 100 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1xqiB1 VAL 100 HG23 0.02 0.04 -0.26 -0.04 0.95 0.71 1xqiB1 GLY 101 H -0.04 0.56 -0.08 -0.55 8.43 8.33 1xqiB1 GLY 101 HA2 -0.12 -0.04 0.39 -0.51 4.01 3.73 1xqiB1 GLY 101 HA3 -0.04 0.08 0.38 -0.51 4.01 3.92 1xqiB1 ARG 102 H 0.04 0.42 -0.26 -0.55 8.46 8.11 1xqiB1 ARG 102 HA 0.10 0.04 0.33 -0.75 4.34 4.06 1xqiB1 ARG 102 HB2 0.04 0.09 0.08 -0.04 1.90 2.08 1xqiB1 ARG 102 HB3 0.05 -0.01 0.04 -0.04 1.80 1.84 1xqiB1 ARG 102 HG2 0.08 0.01 -0.01 -0.04 1.67 1.71 1xqiB1 ARG 102 HG3 0.06 0.10 0.00 -0.04 1.67 1.79 1xqiB1 ARG 102 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1xqiB1 ARG 102 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 1xqiB1 ILE 103 H 0.02 0.39 -0.35 -0.55 8.25 7.76 1xqiB1 ILE 103 HA 0.03 0.05 0.55 -0.75 4.18 4.06 1xqiB1 ILE 103 HB 0.02 0.05 0.18 -0.04 1.89 2.10 1xqiB1 ILE 103 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 1xqiB1 ILE 103 HG13 0.03 0.06 0.03 -0.04 1.21 1.29 1xqiB1 ILE 103 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1xqiB1 ILE 103 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1xqiB1 ILE 104 H -0.01 0.64 -0.02 -0.55 8.25 8.31 1xqiB1 ILE 104 HA -0.01 0.01 0.34 -0.75 4.18 3.77 1xqiB1 ILE 104 HB -0.07 0.15 0.08 -0.04 1.89 2.01 1xqiB1 ILE 104 HG12 -0.08 -0.02 -0.05 -0.04 1.49 1.30 1xqiB1 ILE 104 HG13 -0.07 0.14 -0.05 -0.04 1.21 1.19 1xqiB1 ILE 104 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 1xqiB1 ILE 104 HD13 -0.16 -0.06 -0.21 -0.04 0.88 0.42 1xqiB1 LYS 105 H 0.08 0.42 -0.41 -0.55 8.42 7.96 1xqiB1 LYS 105 HA 0.11 0.01 0.34 -0.75 4.32 4.02 1xqiB1 LYS 105 HB2 0.34 0.01 0.03 -0.04 1.87 2.21 1xqiB1 LYS 105 HB3 0.14 0.07 0.08 -0.04 1.79 2.04 1xqiB1 LYS 105 HG2 0.08 -0.02 -0.12 -0.04 1.46 1.36 1xqiB1 LYS 105 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 1xqiB1 LYS 105 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1xqiB1 LYS 105 HD3 0.16 -0.09 -0.03 -0.04 1.68 1.68 1xqiB1 LYS 105 HE2 0.03 -0.15 -0.01 -0.04 2.99 2.82 1xqiB1 LYS 105 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 1xqiB1 ARG 106 H 0.06 0.45 -0.15 -0.55 8.46 8.27 1xqiB1 ARG 106 HA 0.06 -0.01 0.44 -0.75 4.34 4.07 1xqiB1 ARG 106 HB2 0.04 0.14 0.27 -0.04 1.90 2.31 1xqiB1 ARG 106 HB3 0.04 -0.01 0.01 -0.04 1.80 1.81 1xqiB1 ARG 106 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 1xqiB1 ARG 106 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 1xqiB1 ARG 106 HD2 0.04 0.26 0.05 -0.04 3.22 3.53 1xqiB1 ARG 106 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 1xqiB1 ASN 107 H 0.05 0.43 -0.28 -0.55 8.53 8.18 1xqiB1 ASN 107 HA 0.07 0.06 0.33 -0.75 4.76 4.47 1xqiB1 ASN 107 HB2 0.03 0.07 0.07 -0.04 2.88 3.00 1xqiB1 ASN 107 HB3 0.03 -0.16 -0.07 -0.04 2.79 2.55 1xqiB1 ASN 107 HD21 0.02 0.00 -0.18 -0.04 7.03 6.83 1xqiB1 ASN 107 HD22 0.00 -0.07 -0.24 -0.04 7.74 7.39 1xqiB1 LEU 108 H 0.06 0.74 0.04 -0.55 8.37 8.65 1xqiB1 LEU 108 HA 0.18 -0.04 0.56 -0.75 4.35 4.30 1xqiB1 LEU 108 HB2 -0.01 0.14 0.15 -0.04 1.64 1.89 1xqiB1 LEU 108 HB3 -0.05 0.16 0.07 -0.04 1.64 1.78 1xqiB1 LEU 108 HG -0.38 0.02 -0.09 -0.04 1.64 1.15 1xqiB1 LEU 108 HD13 0.12 -0.02 0.04 -0.04 0.93 1.02 1xqiB1 LEU 108 HD23 -0.46 -0.02 -0.04 -0.04 0.89 0.33 1xqiB1 VAL 109 H 0.07 0.49 -0.29 -0.55 8.24 7.97 1xqiB1 VAL 109 HA 0.11 -0.00 0.30 -0.75 4.13 3.78 1xqiB1 VAL 109 HB 0.07 0.13 0.19 -0.04 2.12 2.47 1xqiB1 VAL 109 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.87 1xqiB1 VAL 109 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.92 1xqiB1 LYS 110 H 0.10 0.39 -0.11 -0.55 8.42 8.24 1xqiB1 LYS 110 HA 0.08 -0.03 0.29 -0.75 4.32 3.91 1xqiB1 LYS 110 HB2 0.13 0.06 0.04 -0.04 1.87 2.05 1xqiB1 LYS 110 HB3 0.09 -0.06 0.03 -0.04 1.79 1.81 1xqiB1 LYS 110 HG2 0.08 0.33 0.12 -0.04 1.46 1.95 1xqiB1 LYS 110 HG3 0.07 -0.04 0.01 -0.04 1.46 1.45 1xqiB1 LYS 110 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1xqiB1 LYS 110 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1xqiB1 LYS 110 HE2 0.04 -0.08 0.00 -0.04 2.99 2.91 1xqiB1 LYS 110 HE3 0.05 0.09 0.05 -0.04 2.99 3.14 1xqiB1 TYR 111 H 0.25 0.31 -0.38 -0.55 8.29 7.92 1xqiB1 TYR 111 HA 0.09 0.02 0.29 -0.75 4.56 4.21 1xqiB1 TYR 111 HB2 0.20 -0.05 0.06 -0.04 3.06 3.23 1xqiB1 TYR 111 HB3 0.13 0.16 0.18 -0.04 2.98 3.40 1xqiB1 TYR 111 HD2 0.09 0.05 0.05 -0.04 7.15 7.29 1xqiB1 TYR 111 HE2 -0.09 -0.08 0.02 -0.04 6.85 6.66 1xqiB1 THR 113 HA 0.02 -0.06 0.27 -0.75 4.39 3.87 1xqiB1 THR 113 HB 0.06 0.48 0.21 -0.04 4.32 5.03 1xqiB1 THR 113 HG23 0.05 -0.03 -0.06 -0.04 1.22 1.13 1xqiB1 SER 114 H 0.01 0.37 -0.68 -0.55 8.46 7.62 1xqiB1 SER 114 HA 0.03 0.05 0.48 -0.75 4.49 4.30 1xqiB1 SER 114 HB2 0.07 -0.14 0.13 -0.04 3.95 3.97 1xqiB1 SER 114 HB3 0.10 0.31 0.04 -0.04 3.93 4.34 1xqiB1 GLY 115 H -0.02 0.41 -0.10 -0.55 8.43 8.18 1xqiB1 GLY 115 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1xqiB1 GLY 115 HA3 -0.03 0.03 0.48 -0.51 4.01 3.99 1xqiB1 PRO 116 HA -0.06 0.17 0.78 -0.51 4.44 4.82 1xqiB1 PRO 116 HB2 -0.06 -0.01 -0.08 -0.04 2.28 2.10 1xqiB1 PRO 116 HB3 -0.05 0.06 -0.03 -0.04 2.02 1.95 1xqiB1 PRO 116 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1xqiB1 PRO 116 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 1xqiB1 PRO 116 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1xqiB1 PRO 116 HD3 -0.02 0.07 0.20 -0.04 3.65 3.85 1xqiB1 ASN 117 H -0.13 0.61 0.42 -0.55 8.53 8.89 1xqiB1 ASN 117 HA -0.14 0.19 0.80 -0.75 4.76 4.86 1xqiB1 ASN 117 HB2 -0.31 -0.04 0.02 -0.04 2.88 2.52 1xqiB1 ASN 117 HB3 -0.26 -0.03 0.01 -0.04 2.79 2.46 1xqiB1 ASN 117 HD21 -0.11 0.07 -0.10 -0.04 7.03 6.86 1xqiB1 ASN 117 HD22 -0.12 -0.04 0.04 -0.04 7.74 7.58 1xqiB1 VAL 118 H -0.14 0.38 0.27 -0.55 8.24 8.20 1xqiB1 VAL 118 HA -0.14 0.37 0.75 -0.75 4.13 4.35 1xqiB1 VAL 118 HB -0.07 -0.10 0.13 -0.04 2.12 2.04 1xqiB1 VAL 118 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 1xqiB1 VAL 118 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 1xqiB1 VAL 119 H -0.19 0.73 0.23 -0.55 8.24 8.45 1xqiB1 VAL 119 HA -0.25 0.23 0.83 -0.75 4.13 4.18 1xqiB1 VAL 119 HB -0.38 0.00 0.05 -0.04 2.12 1.75 1xqiB1 VAL 119 HG13 -0.51 -0.00 -0.06 -0.04 0.97 0.35 1xqiB1 VAL 119 HG23 -1.25 0.02 -0.14 -0.04 0.95 -0.47 1xqiB1 VAL 121 HA -0.05 0.03 0.45 -0.75 4.13 3.81 1xqiB1 VAL 121 HB -0.24 -0.08 -0.01 -0.04 2.12 1.75 1xqiB1 VAL 121 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.67 1xqiB1 VAL 121 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.57 1xqiB1 LEU 122 H -0.10 0.42 0.27 -0.55 8.37 8.41 1xqiB1 LEU 122 HA -0.10 0.39 1.02 -0.75 4.35 4.91 1xqiB1 LEU 122 HB2 -0.22 -0.09 0.05 -0.04 1.64 1.34 1xqiB1 LEU 122 HB3 -0.16 -0.02 -0.12 -0.04 1.64 1.29 1xqiB1 LEU 122 HG -0.40 -0.02 -0.13 -0.04 1.64 1.05 1xqiB1 LEU 122 HD13 -0.08 0.04 -0.29 -0.04 0.93 0.56 1xqiB1 LEU 122 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.09 1xqiB1 LYS 123 H -0.05 0.68 0.36 -0.55 8.42 8.86 1xqiB1 LYS 123 HA -0.04 0.22 1.08 -0.75 4.32 4.83 1xqiB1 LYS 123 HB2 -0.04 -0.01 -0.10 -0.04 1.87 1.68 1xqiB1 LYS 123 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 1xqiB1 LYS 123 HG2 -0.02 -0.06 -0.26 -0.04 1.46 1.08 1xqiB1 LYS 123 HG3 -0.02 0.08 -0.19 -0.04 1.46 1.29 1xqiB1 LYS 123 HD2 -0.03 0.08 -0.08 -0.04 1.69 1.62 1xqiB1 LYS 123 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.52 1xqiB1 LYS 123 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xqiB1 LYS 123 HE3 -0.01 -0.13 -0.07 -0.04 2.99 2.74 1xqiB1 GLY 124 H -0.02 0.65 0.27 -0.55 8.43 8.78 1xqiB1 GLY 124 HA2 -0.01 0.01 0.26 -0.51 4.01 3.77 1xqiB1 GLY 124 HA3 -0.01 0.21 0.59 -0.51 4.01 4.29 1xqiB1 ASN 125 H 0.00 0.19 0.13 -0.55 8.53 8.31 1xqiB1 ASN 125 HA -0.00 -0.08 0.51 -0.75 4.76 4.44 1xqiB1 ASN 125 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 1xqiB1 ASN 125 HB3 0.01 0.09 0.10 -0.04 2.79 2.94 1xqiB1 ASN 125 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 1xqiB1 ASN 125 HD22 0.01 0.05 -0.10 -0.04 7.74 7.66 1xqiB1 ARG 126 H 0.00 0.06 0.25 -0.55 8.46 8.22 1xqiB1 ARG 126 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1xqiB1 ARG 126 HB2 0.01 0.15 -0.11 -0.04 1.90 1.91 1xqiB1 ARG 126 HB3 0.01 -0.09 0.19 -0.04 1.80 1.87 1xqiB1 ARG 126 HG2 0.00 -0.01 0.08 -0.04 1.67 1.70 1xqiB1 ARG 126 HG3 0.00 -0.05 0.08 -0.04 1.67 1.67 1xqiB1 ARG 126 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1xqiB1 ARG 126 HD3 0.01 0.06 -0.07 -0.04 3.22 3.18 1xqiB1 ALA 127 H -0.01 0.33 -0.20 -0.55 8.40 7.97 1xqiB1 ALA 127 HA -0.01 0.11 -0.05 -0.75 4.34 3.64 1xqiB1 ALA 127 HB3 -0.04 0.02 -0.21 -0.04 1.41 1.14 1xqiB1 VAL 128 H -0.01 0.04 -0.35 -0.55 8.24 7.37 1xqiB1 VAL 128 HA -0.02 0.09 0.16 -0.75 4.13 3.61 1xqiB1 VAL 128 HB 0.00 -0.06 0.00 -0.04 2.12 2.02 1xqiB1 VAL 128 HG13 0.00 0.00 -0.38 -0.04 0.97 0.55 1xqiB1 VAL 128 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.73 1xqiB1 GLU 129 H 0.00 0.08 -0.15 -0.55 8.60 7.99 1xqiB1 GLU 129 HA 0.01 0.07 0.28 -0.75 4.29 3.89 1xqiB1 GLU 129 HB2 0.01 -0.01 0.07 -0.04 2.09 2.11 1xqiB1 GLU 129 HB3 0.01 -0.03 0.12 -0.04 1.99 2.04 1xqiB1 GLU 129 HG2 0.01 0.09 -0.25 -0.04 2.34 2.15 1xqiB1 GLU 129 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1xqiB1 ILE 130 H 0.01 0.40 -0.30 -0.55 8.25 7.81 1xqiB1 ILE 130 HA 0.03 0.04 0.39 -0.75 4.18 3.89 1xqiB1 ILE 130 HB 0.02 0.11 -0.14 -0.04 1.89 1.84 1xqiB1 ILE 130 HG12 0.03 0.06 -0.08 -0.04 1.49 1.46 1xqiB1 ILE 130 HG13 0.04 -0.03 -0.00 -0.04 1.21 1.17 1xqiB1 ILE 130 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.70 1xqiB1 ILE 130 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1xqiB1 VAL 131 H -0.00 0.71 -0.02 -0.55 8.24 8.38 1xqiB1 VAL 131 HA 0.15 0.02 0.42 -0.75 4.13 3.96 1xqiB1 VAL 131 HB -0.07 0.13 0.07 -0.04 2.12 2.21 1xqiB1 VAL 131 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 1xqiB1 VAL 131 HG23 -0.30 -0.02 -0.06 -0.04 0.95 0.54 1xqiB1 ARG 132 H 0.02 0.42 -0.28 -0.55 8.46 8.07 1xqiB1 ARG 132 HA 0.04 0.03 0.37 -0.75 4.34 4.02 1xqiB1 ARG 132 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 1xqiB1 ARG 132 HB3 0.02 -0.05 0.01 -0.04 1.80 1.73 1xqiB1 ARG 132 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 1xqiB1 ARG 132 HG3 -0.00 0.29 0.07 -0.04 1.67 1.99 1xqiB1 ARG 132 HD2 0.00 -0.06 -0.12 -0.04 3.22 3.00 1xqiB1 ARG 132 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 1xqiB1 LYS 133 H 0.04 0.48 -0.18 -0.55 8.42 8.21 1xqiB1 LYS 133 HA 0.03 -0.03 0.31 -0.75 4.32 3.88 1xqiB1 LYS 133 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1xqiB1 LYS 133 HB3 0.04 0.11 0.18 -0.04 1.79 2.09 1xqiB1 LYS 133 HG2 0.03 0.04 -0.20 -0.04 1.46 1.29 1xqiB1 LYS 133 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1xqiB1 LYS 133 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1xqiB1 LYS 133 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1xqiB1 LYS 133 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 1xqiB1 LYS 133 HE3 0.03 0.04 -0.09 -0.04 2.99 2.94 1xqiB1 LEU 134 H 0.09 0.57 -0.03 -0.55 8.37 8.45 1xqiB1 LEU 134 HA 0.05 0.05 0.42 -0.75 4.35 4.12 1xqiB1 LEU 134 HB2 0.25 0.04 0.10 -0.04 1.64 2.00 1xqiB1 LEU 134 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 1xqiB1 LEU 134 HG 0.03 0.00 -0.03 -0.04 1.64 1.61 1xqiB1 LEU 134 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1xqiB1 LEU 134 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92 1xqiB1 VAL 135 H 0.11 0.53 -0.31 -0.55 8.24 8.03 1xqiB1 VAL 135 HA 0.10 -0.14 0.39 -0.75 4.13 3.73 1xqiB1 VAL 135 HB 0.08 0.15 0.18 -0.04 2.12 2.50 1xqiB1 VAL 135 HG13 0.09 0.03 -0.12 -0.04 0.97 0.93 1xqiB1 VAL 135 HG23 0.18 -0.01 -0.04 -0.04 0.95 1.04 1xqiB1 GLY 136 H 0.05 0.46 -0.07 -0.55 8.43 8.32 1xqiB1 GLY 136 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1xqiB1 GLY 136 HA3 0.03 0.02 0.65 -0.51 4.01 4.20 1xqiB1 PRO 137 HA 0.02 0.04 0.40 -0.51 4.44 4.40 1xqiB1 PRO 137 HB2 -0.01 -0.09 -0.10 -0.04 2.28 2.04 1xqiB1 PRO 137 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.06 1xqiB1 PRO 137 HG2 -0.02 0.10 -0.11 -0.04 2.03 1.96 1xqiB1 PRO 137 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1xqiB1 PRO 137 HD2 0.01 0.12 0.26 -0.04 3.68 4.02 1xqiB1 PRO 137 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 1xqiB1 THR 138 H 0.02 0.04 0.11 -0.55 8.28 7.89 1xqiB1 THR 138 HA 0.06 0.16 0.06 -0.75 4.39 3.91 1xqiB1 THR 138 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 1xqiB1 THR 138 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1xqiB1 SER 139 H 0.01 0.05 -0.10 -0.55 8.46 7.87 1xqiB1 SER 139 HA 0.07 0.27 1.04 -0.75 4.49 5.12 1xqiB1 SER 139 HB2 0.21 -0.02 0.13 -0.04 3.95 4.22 1xqiB1 SER 139 HB3 0.09 -0.04 0.05 -0.04 3.93 3.98 1xqiB1 PRO 140 HA 0.04 0.07 0.23 -0.51 4.44 4.27 1xqiB1 PRO 140 HB2 0.09 -0.09 -0.25 -0.04 2.28 1.99 1xqiB1 PRO 140 HB3 0.08 0.40 -0.00 -0.04 2.02 2.45 1xqiB1 PRO 140 HG2 0.11 -0.04 0.00 -0.04 2.03 2.06 1xqiB1 PRO 140 HG3 0.10 0.08 0.02 -0.04 2.03 2.18 1xqiB1 PRO 140 HD2 0.10 0.14 0.01 -0.04 3.68 3.89 1xqiB1 PRO 140 HD3 0.08 0.28 0.11 -0.04 3.65 4.09 1xqiB1 HIS 141 H 0.19 0.37 -0.14 -0.55 8.41 8.29 1xqiB1 HIS 141 HA 0.01 0.13 0.31 -0.75 4.63 4.33 1xqiB1 HIS 141 HB2 0.00 0.00 0.03 -0.04 3.26 3.25 1xqiB1 HIS 141 HB3 0.00 0.12 -0.12 -0.04 3.20 3.17 1xqiB1 HIS 141 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.79 1xqiB1 HIS 141 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.67 1xqiB1 SER 142 H -0.58 0.06 -0.40 -0.55 8.46 7.00 1xqiB1 SER 142 HA -0.23 0.21 0.85 -0.75 4.49 4.57 1xqiB1 SER 142 HB2 -0.18 -0.03 0.11 -0.04 3.95 3.82 1xqiB1 SER 142 HB3 -0.36 -0.04 0.02 -0.04 3.93 3.52 1xqiB1 ALA 143 H -0.08 0.46 -0.34 -0.55 8.40 7.90 1xqiB1 ALA 143 HA -0.03 -0.00 0.61 -0.75 4.34 4.15 1xqiB1 ALA 143 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 1xqiB1 PRO 144 HA -0.02 0.11 0.40 -0.51 4.44 4.42 1xqiB1 PRO 144 HB2 -0.01 -0.00 -0.00 -0.04 2.28 2.23 1xqiB1 PRO 144 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 1xqiB1 PRO 144 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1xqiB1 PRO 144 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1xqiB1 PRO 144 HD2 -0.01 0.03 0.23 -0.04 3.68 3.90 1xqiB1 PRO 144 HD3 -0.02 0.17 0.36 -0.04 3.65 4.11 1xqiB1 PRO 145 HA -0.03 0.09 0.50 -0.51 4.44 4.48 1xqiB1 PRO 145 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.19 1xqiB1 PRO 145 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1xqiB1 PRO 145 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.03 1xqiB1 PRO 145 HG3 -0.02 0.13 0.09 -0.04 2.03 2.18 1xqiB1 PRO 145 HD2 -0.02 0.02 0.22 -0.04 3.68 3.87 1xqiB1 PRO 145 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 1xqiB1 GLY 146 H -0.04 0.21 0.06 -0.55 8.43 8.11 1xqiB1 GLY 146 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1xqiB1 GLY 146 HA3 -0.01 0.17 0.80 -0.51 4.01 4.45 1xqiB1 THR 147 H -0.00 0.36 -0.23 -0.55 8.28 7.85 1xqiB1 THR 147 HA 0.02 0.28 0.75 -0.75 4.39 4.69 1xqiB1 THR 147 HB 0.04 0.13 -0.30 -0.04 4.32 4.15 1xqiB1 THR 147 HG23 0.02 0.00 -0.06 -0.04 1.22 1.13 1xqiB1 ILE 148 H 0.05 0.73 0.31 -0.55 8.25 8.79 1xqiB1 ILE 148 HA 0.23 0.01 0.45 -0.75 4.18 4.11 1xqiB1 ILE 148 HB 0.07 0.06 0.16 -0.04 1.89 2.14 1xqiB1 ILE 148 HG12 -0.05 -0.04 -0.00 -0.04 1.49 1.35 1xqiB1 ILE 148 HG13 -0.02 0.09 0.01 -0.04 1.21 1.24 1xqiB1 ILE 148 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1xqiB1 ILE 148 HD13 -0.24 -0.02 -0.10 -0.04 0.88 0.48 1xqiB1 ARG 149 H 0.08 0.68 0.09 -0.55 8.46 8.75 1xqiB1 ARG 149 HA 0.11 -0.01 0.35 -0.75 4.34 4.04 1xqiB1 ARG 149 HB2 0.06 0.12 0.04 -0.04 1.90 2.07 1xqiB1 ARG 149 HB3 0.07 -0.11 -0.04 -0.04 1.80 1.68 1xqiB1 ARG 149 HG2 0.10 -0.13 -0.09 -0.04 1.67 1.51 1xqiB1 ARG 149 HG3 0.09 0.17 0.02 -0.04 1.67 1.91 1xqiB1 ARG 149 HD2 0.10 -0.18 0.01 -0.04 3.22 3.11 1xqiB1 ARG 149 HD3 0.11 0.29 0.16 -0.04 3.22 3.74 1xqiB1 GLY 150 H 0.04 0.06 -0.35 -0.55 8.43 7.63 1xqiB1 GLY 150 HA2 0.01 0.26 0.40 -0.51 4.01 4.17 1xqiB1 GLY 150 HA3 -0.00 0.17 -0.02 -0.51 4.01 3.65 1xqiB1 ASP 151 H 0.00 0.38 -0.31 -0.55 8.40 7.93 1xqiB1 ASP 151 HA -0.15 0.14 0.71 -0.75 4.63 4.58 1xqiB1 ASP 151 HB2 -0.26 0.10 0.04 -0.04 2.71 2.55 1xqiB1 ASP 151 HB3 -0.51 -0.07 0.04 -0.04 2.70 2.12 1xqiB1 TYR 152 H 0.08 0.34 -0.21 -0.55 8.29 7.95 1xqiB1 TYR 152 HA 0.01 0.17 0.87 -0.75 4.56 4.86 1xqiB1 TYR 152 HB2 0.01 0.19 0.03 -0.04 3.06 3.25 1xqiB1 TYR 152 HB3 0.02 -0.10 0.12 -0.04 2.98 2.97 1xqiB1 TYR 152 HD2 -0.01 0.09 0.02 -0.04 7.15 7.21 1xqiB1 TYR 152 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 1xqiB1 SER 153 H 0.07 0.44 -0.08 -0.55 8.46 8.34 1xqiB1 SER 153 HA 0.10 0.02 0.60 -0.75 4.49 4.46 1xqiB1 SER 153 HB2 0.13 0.08 -0.16 -0.04 3.95 3.96 1xqiB1 SER 153 HB3 0.11 0.15 0.03 -0.04 3.93 4.18 1xqiB1 ILE 154 H 0.08 0.07 0.13 -0.55 8.25 7.98 1xqiB1 ILE 154 HA 0.07 0.30 0.74 -0.75 4.18 4.53 1xqiB1 ILE 154 HB 0.04 -0.03 0.14 -0.04 1.89 2.01 1xqiB1 ILE 154 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.44 1xqiB1 ILE 154 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.00 1xqiB1 ILE 154 HG23 0.03 0.02 -0.20 -0.04 0.93 0.75 1xqiB1 ILE 154 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 1xqiB1 ASP 155 H 0.09 0.08 0.08 -0.55 8.40 8.10 1xqiB1 ASP 155 HA 0.02 0.10 0.65 -0.75 4.63 4.64 1xqiB1 ASP 155 HB2 0.10 0.06 0.18 -0.04 2.71 3.02 1xqiB1 ASP 155 HB3 0.07 0.06 -0.01 -0.04 2.70 2.79 1xqiB1 SER 156 H -0.05 0.20 0.23 -0.55 8.46 8.29 1xqiB1 SER 156 HA 0.12 0.17 0.77 -0.75 4.49 4.79 1xqiB1 SER 156 HB2 -0.57 -0.00 0.10 -0.04 3.95 3.44 1xqiB1 SER 156 HB3 -0.30 0.18 -0.17 -0.04 3.93 3.60 1xqiB1 PRO 157 HA -0.06 0.09 0.38 -0.51 4.44 4.34 1xqiB1 PRO 157 HB2 -0.03 0.08 0.01 -0.04 2.28 2.30 1xqiB1 PRO 157 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1xqiB1 PRO 157 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 1xqiB1 PRO 157 HG3 0.04 0.06 0.03 -0.04 2.03 2.13 1xqiB1 PRO 157 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1xqiB1 PRO 157 HD3 0.20 0.13 0.24 -0.04 3.65 4.18 1xqiB1 ASP 158 H -0.09 0.11 -0.17 -0.55 8.40 7.70 1xqiB1 ASP 158 HA -0.02 0.16 0.72 -0.75 4.63 4.73 1xqiB1 ASP 158 HB2 -0.03 0.07 0.00 -0.04 2.71 2.71 1xqiB1 ASP 158 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1xqiB1 LEU 159 H -0.09 0.09 -0.10 -0.55 8.37 7.73 1xqiB1 LEU 159 HA -0.05 0.10 0.43 -0.75 4.35 4.07 1xqiB1 LEU 159 HB2 -0.08 -0.05 0.16 -0.04 1.64 1.62 1xqiB1 LEU 159 HB3 -0.09 0.02 0.03 -0.04 1.64 1.55 1xqiB1 LEU 159 HG -0.05 0.01 0.02 -0.04 1.64 1.59 1xqiB1 LEU 159 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1xqiB1 LEU 159 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1xqiB1 ALA 160 H -0.10 0.35 -0.17 -0.55 8.40 7.93 1xqiB1 ALA 160 HA -0.19 0.06 0.21 -0.75 4.34 3.66 1xqiB1 ALA 160 HB3 -0.15 0.04 -0.17 -0.04 1.41 1.09 1xqiB1 ALA 161 H -0.05 0.40 -0.22 -0.55 8.40 7.98 1xqiB1 ALA 161 HA 0.05 0.01 0.46 -0.75 4.34 4.11 1xqiB1 ALA 161 HB3 0.16 0.02 0.12 -0.04 1.41 1.66 1xqiB1 GLU 162 H -0.01 0.52 -0.17 -0.55 8.60 8.40 1xqiB1 GLU 162 HA 0.00 0.02 0.22 -0.75 4.29 3.77 1xqiB1 GLU 162 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1xqiB1 GLU 162 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1xqiB1 GLU 162 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1xqiB1 GLU 162 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1xqiB1 GLU 163 H -0.04 0.32 -0.62 -0.55 8.60 7.71 1xqiB1 GLU 163 HA -0.03 0.16 0.90 -0.75 4.29 4.57 1xqiB1 GLU 163 HB2 -0.10 0.01 -0.04 -0.04 2.09 1.92 1xqiB1 GLU 163 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.95 1xqiB1 GLU 163 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1xqiB1 GLU 163 HG3 -0.06 0.19 -0.09 -0.04 2.34 2.34 1xqiB1 GLY 164 H -0.01 0.37 -0.16 -0.55 8.43 8.08 1xqiB1 GLY 164 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1xqiB1 GLY 164 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 1xqiB1 ARG 165 H -0.07 0.48 0.05 -0.55 8.46 8.36 1xqiB1 ARG 165 HA -0.04 0.06 0.50 -0.75 4.34 4.10 1xqiB1 ARG 165 HB2 -0.23 -0.04 0.08 -0.04 1.90 1.67 1xqiB1 ARG 165 HB3 -0.09 0.12 -0.10 -0.04 1.80 1.69 1xqiB1 ARG 165 HG2 -0.17 0.04 -0.33 -0.04 1.67 1.16 1xqiB1 ARG 165 HG3 -0.30 -0.07 -0.17 -0.04 1.67 1.09 1xqiB1 ARG 165 HD2 -1.08 0.03 -0.06 -0.04 3.22 2.07 1xqiB1 ARG 165 HD3 -0.29 0.02 -0.08 -0.04 3.22 2.83 1xqiB1 VAL 166 H -0.07 0.16 -0.00 -0.55 8.24 7.77 1xqiB1 VAL 166 HA -0.08 0.09 0.67 -0.75 4.13 4.05 1xqiB1 VAL 166 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 1xqiB1 VAL 166 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 1xqiB1 VAL 166 HG23 0.11 0.03 -0.13 -0.04 0.95 0.91 1xqiB1 VAL 167 H -0.05 0.11 0.07 -0.55 8.24 7.82 1xqiB1 VAL 167 HA -0.20 0.04 0.51 -0.75 4.13 3.72 1xqiB1 VAL 167 HB 0.03 0.06 0.04 -0.04 2.12 2.21 1xqiB1 VAL 167 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.71 1xqiB1 VAL 167 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1xqiB1 PHE 168 H -0.19 0.15 0.08 -0.55 8.34 7.82 1xqiB1 PHE 168 HA -0.03 0.11 0.64 -0.75 4.62 4.58 1xqiB1 PHE 168 HB2 -0.03 -0.04 0.23 -0.04 3.15 3.27 1xqiB1 PHE 168 HB3 0.03 -0.01 0.15 -0.04 3.06 3.19 1xqiB1 PHE 168 HD2 -0.54 -0.01 -0.04 -0.04 7.28 6.66 1xqiB1 PHE 168 HE2 -0.49 0.03 -0.03 -0.04 7.38 6.85 1xqiB1 PHE 168 HZ -0.12 0.06 -0.02 -0.04 7.32 7.20 1xqiB1 ASN 169 H 0.26 0.40 -0.22 -0.55 8.53 8.42 1xqiB1 ASN 169 HA 0.15 0.22 0.80 -0.75 4.76 5.17 1xqiB1 ASN 169 HB2 0.12 0.09 0.14 -0.04 2.88 3.18 1xqiB1 ASN 169 HB3 0.11 0.00 -0.03 -0.04 2.79 2.84 1xqiB1 ASN 169 HD21 0.15 -0.04 0.03 -0.04 7.03 7.13 1xqiB1 ASN 169 HD22 0.10 0.15 0.08 -0.04 7.74 8.03 1xqiB1 LEU 170 H 0.24 -0.00 -0.38 -0.55 8.37 7.68 1xqiB1 LEU 170 HA 0.12 -0.11 0.29 -0.75 4.35 3.89 1xqiB1 LEU 170 HB2 0.10 0.22 -0.22 -0.04 1.64 1.70 1xqiB1 LEU 170 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.53 1xqiB1 LEU 170 HG 0.13 -0.05 -0.44 -0.04 1.64 1.24 1xqiB1 LEU 170 HD13 0.13 0.02 -0.30 -0.04 0.93 0.74 1xqiB1 LEU 170 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.86 1xqiB1 VAL 171 H 0.15 0.54 -0.12 -0.55 8.24 8.26 1xqiB1 VAL 171 HA 0.11 0.17 0.88 -0.75 4.13 4.53 1xqiB1 VAL 171 HB 0.10 0.02 0.06 -0.04 2.12 2.26 1xqiB1 VAL 171 HG13 0.08 -0.04 -0.22 -0.04 0.97 0.75 1xqiB1 VAL 171 HG23 0.12 0.00 -0.13 -0.04 0.95 0.90 1xqiB1 HIS 172 H 0.18 0.50 0.27 -0.55 8.41 8.82 1xqiB1 HIS 172 HA 0.17 0.14 0.63 -0.75 4.63 4.81 1xqiB1 HIS 172 HB2 0.28 0.06 0.01 -0.04 3.26 3.57 1xqiB1 HIS 172 HB3 0.13 -0.04 0.11 -0.04 3.20 3.36 1xqiB1 HIS 172 HD2 0.19 -0.07 -0.29 -0.04 6.97 6.76 1xqiB1 HIS 172 HE1 0.01 -0.06 -0.11 -0.04 7.75 7.55 1xqiB1 ALA 173 H -0.17 0.23 0.04 -0.55 8.40 7.94 1xqiB1 ALA 173 HA -0.11 0.35 1.00 -0.75 4.34 4.83 1xqiB1 ALA 173 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1xqiB1 SER 174 H -0.05 0.38 0.21 -0.55 8.46 8.45 1xqiB1 SER 174 HA -0.03 0.04 0.36 -0.75 4.49 4.10 1xqiB1 SER 174 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1xqiB1 SER 174 HB3 0.05 -0.08 -0.01 -0.04 3.93 3.84 1xqiB1 ASP 175 H 0.02 0.04 0.21 -0.55 8.40 8.13 1xqiB1 ASP 175 HA 0.00 0.31 0.62 -0.75 4.63 4.81 1xqiB1 ASP 175 HB2 0.05 0.01 0.14 -0.04 2.71 2.86 1xqiB1 ASP 175 HB3 0.06 0.10 0.09 -0.04 2.70 2.91 1xqiB1 SER 176 H 0.02 0.06 0.00 -0.55 8.46 7.99 1xqiB1 SER 176 HA 0.01 0.23 0.46 -0.75 4.49 4.44 1xqiB1 SER 176 HB2 0.02 0.03 0.16 -0.04 3.95 4.11 1xqiB1 SER 176 HB3 0.02 0.22 -0.07 -0.04 3.93 4.06 1xqiB1 PRO 177 HA 0.01 0.13 0.48 -0.51 4.44 4.56 1xqiB1 PRO 177 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 1xqiB1 PRO 177 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1xqiB1 PRO 177 HG2 0.01 0.09 0.12 -0.04 2.03 2.21 1xqiB1 PRO 177 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 1xqiB1 PRO 177 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 1xqiB1 PRO 177 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1xqiB1 SER 178 H 0.01 0.12 -0.13 -0.55 8.46 7.91 1xqiB1 SER 178 HA 0.01 0.15 0.53 -0.75 4.49 4.42 1xqiB1 SER 178 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 1xqiB1 SER 178 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1xqiB1 GLU 179 H 0.01 0.03 -0.13 -0.55 8.60 7.96 1xqiB1 GLU 179 HA -0.03 0.13 0.56 -0.75 4.29 4.19 1xqiB1 GLU 179 HB2 0.01 -0.16 0.19 -0.04 2.09 2.09 1xqiB1 GLU 179 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1xqiB1 GLU 179 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1xqiB1 GLU 179 HG3 0.01 0.02 0.06 -0.04 2.34 2.40 1xqiB1 ALA 180 H 0.02 0.46 -0.22 -0.55 8.40 8.11 1xqiB1 ALA 180 HA 0.08 -0.03 0.35 -0.75 4.34 3.98 1xqiB1 ALA 180 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1xqiB1 GLU 181 H 0.03 0.42 -0.06 -0.55 8.60 8.44 1xqiB1 GLU 181 HA 0.05 0.04 0.37 -0.75 4.29 3.99 1xqiB1 ARG 182 H 0.02 0.35 -0.25 -0.55 8.46 8.02 1xqiB1 ARG 182 HA 0.03 0.02 0.35 -0.75 4.34 3.99 1xqiB1 ARG 182 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1xqiB1 ARG 182 HB3 -0.04 0.08 0.18 -0.04 1.80 1.98 1xqiB1 ARG 182 HG2 -0.08 0.08 -0.22 -0.04 1.67 1.41 1xqiB1 ARG 182 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 1xqiB1 ARG 182 HD2 -0.12 0.04 -0.02 -0.04 3.22 3.08 1xqiB1 ARG 182 HD3 -0.08 -0.09 0.00 -0.04 3.22 3.01 1xqiB1 GLU 183 H 0.07 0.48 -0.08 -0.55 8.60 8.53 1xqiB1 GLU 183 HA 0.17 0.10 0.36 -0.75 4.29 4.16 1xqiB1 GLU 183 HB2 0.22 -0.06 0.10 -0.04 2.09 2.30 1xqiB1 GLU 183 HB3 0.50 -0.01 -0.00 -0.04 1.99 2.44 1xqiB1 GLU 183 HG2 -0.40 0.09 -0.01 -0.04 2.34 1.99 1xqiB1 GLU 183 HG3 -0.05 0.25 0.07 -0.04 2.34 2.57 1xqiB1 ILE 184 H 0.19 0.67 -0.03 -0.55 8.25 8.53 1xqiB1 ILE 184 HA 0.42 0.03 0.53 -0.75 4.18 4.41 1xqiB1 ILE 184 HB 0.13 0.09 0.07 -0.04 1.89 2.13 1xqiB1 ILE 184 HG12 0.15 -0.01 -0.14 -0.04 1.49 1.45 1xqiB1 ILE 184 HG13 0.14 0.13 -0.02 -0.04 1.21 1.43 1xqiB1 ILE 184 HG23 0.15 0.00 -0.19 -0.04 0.93 0.84 1xqiB1 ILE 184 HD13 0.04 -0.04 -0.28 -0.04 0.88 0.57 1xqiB1 ARG 185 H 0.14 0.44 -0.16 -0.55 8.46 8.32 1xqiB1 ARG 185 HA 0.11 0.07 0.29 -0.75 4.34 4.06 1xqiB1 ARG 185 HB2 0.07 0.09 0.13 -0.04 1.90 2.15 1xqiB1 ARG 185 HB3 0.03 -0.05 -0.03 -0.04 1.80 1.70 1xqiB1 ARG 185 HG2 0.04 -0.07 0.03 -0.04 1.67 1.64 1xqiB1 ARG 185 HG3 0.06 0.16 0.09 -0.04 1.67 1.93 1xqiB1 ARG 185 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1xqiB1 ARG 185 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1xqiB1 PHE 186 H 0.22 0.39 -0.28 -0.55 8.34 8.12 1xqiB1 PHE 186 HA -0.15 -0.04 0.32 -0.75 4.62 4.00 1xqiB1 PHE 186 HB2 -0.10 0.06 0.13 -0.04 3.15 3.20 1xqiB1 PHE 186 HB3 -0.10 0.16 0.12 -0.04 3.06 3.20 1xqiB1 PHE 186 HD2 -1.08 0.01 -0.22 -0.04 7.28 5.95 1xqiB1 PHE 186 HE2 -0.98 -0.05 -0.18 -0.04 7.38 6.13 1xqiB1 PHE 186 HZ -0.36 -0.04 0.01 -0.04 7.32 6.89 1xqiB1 TRP 187 H 0.33 0.37 -0.23 -0.55 7.97 7.90 1xqiB1 TRP 187 HA -0.20 0.05 0.49 -0.75 4.62 4.20 1xqiB1 TRP 187 HB2 -0.07 0.09 0.07 -0.04 3.23 3.27 1xqiB1 TRP 187 HB3 -0.80 -0.06 -0.06 -0.04 3.23 2.27 1xqiB1 TRP 187 HD1 0.04 0.07 -0.05 -0.04 7.22 7.23 1xqiB1 TRP 187 HE1 -2.03 -0.04 -0.11 -0.04 10.20 7.98 1xqiB1 TRP 187 HE3 -0.26 0.02 0.01 -0.04 7.59 7.32 1xqiB1 TRP 187 HZ2 -0.51 -0.00 -0.13 -0.04 7.44 6.76 1xqiB1 TRP 187 HZ3 -0.11 -0.03 -0.08 -0.04 7.13 6.86 1xqiB1 TRP 187 HH2 -0.10 -0.06 -0.09 -0.04 7.19 6.89 1xqiB1 PHE 188 H 0.22 0.61 -0.11 -0.55 8.34 8.52 1xqiB1 PHE 188 HA 0.08 0.07 0.87 -0.75 4.62 4.89 1xqiB1 PHE 188 HB2 0.09 0.03 -0.08 -0.04 3.15 3.15 1xqiB1 PHE 188 HB3 0.05 -0.04 -0.11 -0.04 3.06 2.93 1xqiB1 PHE 188 HD2 0.11 -0.00 -0.09 -0.04 7.28 7.25 1xqiB1 PHE 188 HE2 0.02 -0.04 -0.25 -0.04 7.38 7.07 1xqiB1 PHE 188 HZ -0.06 0.11 -0.35 -0.04 7.32 6.97 1xqiB1 ARG 189 H 0.13 0.09 0.13 -0.55 8.46 8.26 1xqiB1 ARG 189 HA 0.05 0.20 0.74 -0.75 4.34 4.58 1xqiB1 ARG 189 HB2 0.05 -0.06 0.09 -0.04 1.90 1.93 1xqiB1 ARG 189 HB3 0.02 -0.05 0.13 -0.04 1.80 1.86 1xqiB1 ARG 189 HG2 -0.01 0.07 0.01 -0.04 1.67 1.69 1xqiB1 ARG 189 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 1xqiB1 ARG 189 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1xqiB1 ARG 189 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 1xqiB1 GLU 190 H 0.04 0.17 0.12 -0.55 8.60 8.38 1xqiB1 GLU 190 HA 0.04 0.13 0.29 -0.75 4.29 4.00 1xqiB1 GLU 190 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1xqiB1 GLU 190 HB3 0.01 0.03 -0.03 -0.04 1.99 1.97 1xqiB1 GLU 190 HG2 0.03 0.03 0.02 -0.04 2.34 2.39 1xqiB1 GLU 190 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1xqiB1 GLU 191 H 0.03 0.00 -0.46 -0.55 8.60 7.64 1xqiB1 GLU 191 HA 0.01 0.11 0.45 -0.75 4.29 4.10 1xqiB1 GLU 191 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1xqiB1 GLU 191 HB3 0.02 -0.07 0.03 -0.04 1.99 1.92 1xqiB1 GLU 191 HG2 0.05 0.05 -0.32 -0.04 2.34 2.07 1xqiB1 GLU 191 HG3 0.03 0.03 -0.16 -0.04 2.34 2.19 1xqiB1 GLU 192 H 0.07 0.50 -0.27 -0.55 8.60 8.35 1xqiB1 GLU 192 HA 0.05 0.13 0.71 -0.75 4.29 4.42 1xqiB1 GLU 192 HB2 0.29 0.08 0.09 -0.04 2.09 2.51 1xqiB1 GLU 192 HB3 0.29 0.02 0.02 -0.04 1.99 2.28 1xqiB1 GLU 192 HG2 0.15 0.04 0.02 -0.04 2.34 2.51 1xqiB1 GLU 192 HG3 0.10 -0.10 -0.10 -0.04 2.34 2.20 1xqiB1 VAL 193 H 0.00 0.13 -0.20 -0.55 8.24 7.62 1xqiB1 VAL 193 HA -0.21 0.25 0.64 -0.75 4.13 4.06 1xqiB1 VAL 193 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 1xqiB1 VAL 193 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.64 1xqiB1 VAL 193 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.57 1xqiB1 LEU 194 H -0.09 0.64 0.27 -0.55 8.37 8.63 1xqiB1 LEU 194 HA -0.03 -0.07 0.22 -0.75 4.35 3.72 1xqiB1 LEU 194 HB2 -0.05 0.08 0.17 -0.04 1.64 1.81 1xqiB1 LEU 194 HB3 -0.03 -0.11 -0.03 -0.04 1.64 1.43 1xqiB1 LEU 194 HG -0.02 -0.09 0.00 -0.04 1.64 1.49 1xqiB1 LEU 194 HD13 -0.01 -0.05 -0.21 -0.04 0.93 0.61 1xqiB1 LEU 194 HD23 -0.04 0.07 0.09 -0.04 0.89 0.97 1xqiB1 GLU 195 H -0.02 0.10 0.09 -0.55 8.60 8.23 1xqiB1 GLU 195 HA -0.02 0.14 0.24 -0.75 4.29 3.89 1xqiB1 GLU 195 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1xqiB1 GLU 195 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.97 1xqiB1 GLU 195 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1xqiB1 GLU 195 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27