============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 26 1.040 36.098 66.277-125.401 -99.200 -91.000 TRP6 26 1.020 37.054 64.684-123.943 -99.200 -91.000 PHE 27 1.000 29.798 62.782-125.864 -99.200 -91.000 PHE 29 1.000 34.679 55.480-125.872 -99.200 -91.000 TYR 35 0.840 25.808 60.866-131.999 -99.200 -91.000 HIS 43 0.900 16.466 71.364-122.353 -99.200 -91.000 HIS 46 0.900 13.708 61.744-119.271 -99.200 -91.000 HIS 57 0.900 16.061 59.398-121.871 -99.200 -91.000 PHE 58 1.000 21.993 64.532-124.324 -99.200 -91.000 TYR 65 0.840 23.755 51.737-122.403 -99.200 -91.000 HIS 67 0.900 27.158 48.483-116.652 -99.200 -91.000 TYR 71 0.840 35.977 49.921-116.211 -99.200 -91.000 TRP 74 1.040 28.063 59.459-114.664 -99.200 -91.000 TRP6 74 1.020 28.088 60.941-116.505 -99.200 -91.000 TYR 103 0.840 37.259 62.137-114.872 -99.200 -91.000 HIS 119 0.900 22.672 49.792-125.690 -99.200 -91.000 PHE 121 1.000 22.658 45.844-118.880 -99.200 -91.000 PHE 148 1.000 13.459 35.058-114.079 -99.200 -91.000 PHE 153 1.000 16.867 32.168-104.016 -99.200 -91.000 PHE 162 1.000 15.093 37.858-109.827 -99.200 -91.000 TYR 169 0.840 26.144 46.897-102.375 -99.200 -91.000 TRP 176 1.040 23.815 38.063 -92.354 -99.200 -91.000 TRP6 176 1.020 22.584 39.771 -91.282 -99.200 -91.000 HIS 184 0.900 17.656 26.978 -99.620 -99.200 -91.000 HIS 199 0.900 7.744 42.134 -98.327 -99.200 -91.000 PHE 207 1.000 18.541 51.072 -94.301 -99.200 -91.000 TYR 209 0.840 17.837 56.191-104.250 -99.200 -91.000 PHE 215 1.000 23.836 49.656 -97.110 -99.200 -91.000 PHE 217 1.000 28.918 47.215 -97.500 -99.200 -91.000 PHE 220 1.000 30.674 43.581-100.487 -99.200 -91.000 HIS 221 0.900 34.702 44.637 -98.991 -99.200 -91.000 PHE 244 1.000 27.635 34.048-100.571 -99.200 -91.000 TYR 245 0.840 33.115 39.404 -98.536 -99.200 -91.000 TRP 246 1.040 28.409 31.459 -95.539 -99.200 -91.000 TRP6 246 1.020 30.626 31.137 -96.319 -99.200 -91.000 HIS 252 0.900 21.035 27.803 -91.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oq4A1 PRO 1 HA 0.15 -0.14 0.22 -0.51 4.44 4.15 2oq4A1 PRO 1 HB2 0.05 -0.02 -0.12 -0.04 2.28 2.15 2oq4A1 PRO 1 HB3 0.07 0.00 0.02 -0.04 2.02 2.08 2oq4A1 PRO 1 HG2 0.02 -0.03 -0.08 -0.04 2.03 1.90 2oq4A1 PRO 1 HG3 0.04 0.09 -0.08 -0.04 2.03 2.04 2oq4A1 PRO 1 HD2 0.05 0.03 0.03 -0.04 3.68 3.74 2oq4A1 PRO 1 HD3 0.08 0.01 0.01 -0.04 3.65 3.71 2oq4A1 GLN 2 H 0.10 0.06 0.11 -0.55 8.47 8.20 2oq4A1 GLN 2 HA -0.00 0.24 0.83 -0.75 4.36 4.68 2oq4A1 GLN 2 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 2oq4A1 GLN 2 HB3 -0.04 0.02 -0.05 -0.04 2.02 1.91 2oq4A1 GLN 2 HG2 -0.03 0.08 -0.17 -0.04 2.40 2.25 2oq4A1 GLN 2 HG3 0.06 -0.08 -0.57 -0.04 2.39 1.75 2oq4A1 GLN 2 HE21 -1.01 -0.23 -0.05 -0.04 6.97 5.64 2oq4A1 GLN 2 HE22 -0.08 0.06 0.03 -0.04 7.69 7.66 2oq4A1 GLY 3 H -0.03 0.17 0.11 -0.55 8.43 8.13 2oq4A1 GLY 3 HA2 -0.06 0.19 0.28 -0.51 4.01 3.91 2oq4A1 GLY 3 HA3 -0.06 0.07 0.40 -0.51 4.01 3.91 2oq4A1 PRO 4 HA 0.04 0.10 0.49 -0.51 4.44 4.56 2oq4A1 PRO 4 HB2 0.05 -0.09 0.07 -0.04 2.28 2.27 2oq4A1 PRO 4 HB3 0.04 0.13 0.02 -0.04 2.02 2.17 2oq4A1 PRO 4 HG2 0.04 -0.00 0.09 -0.04 2.03 2.12 2oq4A1 PRO 4 HG3 0.01 0.17 0.11 -0.04 2.03 2.27 2oq4A1 PRO 4 HD2 0.00 -0.06 -0.15 -0.04 3.68 3.42 2oq4A1 PRO 4 HD3 -0.04 0.21 0.18 -0.04 3.65 3.96 2oq4A1 GLU 5 H 0.05 0.08 -0.07 -0.55 8.60 8.11 2oq4A1 GLU 5 HA 0.03 0.13 0.46 -0.75 4.29 4.16 2oq4A1 GLU 5 HB2 0.06 -0.05 0.11 -0.04 2.09 2.16 2oq4A1 GLU 5 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 2oq4A1 GLU 5 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 2oq4A1 GLU 5 HG3 -0.01 0.11 0.02 -0.04 2.34 2.42 2oq4A1 ILE 6 H -0.00 0.37 -0.37 -0.55 8.25 7.69 2oq4A1 ILE 6 HA 0.00 0.07 0.52 -0.75 4.18 4.02 2oq4A1 ILE 6 HB -0.06 0.09 0.05 -0.04 1.89 1.92 2oq4A1 ILE 6 HG12 -0.04 0.09 -0.49 -0.04 1.49 1.01 2oq4A1 ILE 6 HG13 -0.11 -0.10 -0.08 -0.04 1.21 0.87 2oq4A1 ILE 6 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.58 2oq4A1 ILE 6 HD13 -0.00 -0.00 -0.23 -0.04 0.88 0.60 2oq4A1 ARG 7 H -0.04 0.63 0.03 -0.55 8.46 8.53 2oq4A1 ARG 7 HA -0.09 0.02 0.52 -0.75 4.34 4.04 2oq4A1 ARG 7 HB2 -0.23 -0.03 0.11 -0.04 1.90 1.71 2oq4A1 ARG 7 HB3 -0.29 0.13 0.16 -0.04 1.80 1.76 2oq4A1 ARG 7 HG2 -0.60 0.03 -0.00 -0.04 1.67 1.06 2oq4A1 ARG 7 HG3 -0.12 0.02 -0.08 -0.04 1.67 1.44 2oq4A1 ARG 7 HD2 -0.14 -0.06 0.03 -0.04 3.22 3.01 2oq4A1 ARG 7 HD3 -0.16 0.02 0.01 -0.04 3.22 3.05 2oq4A1 ARG 8 H 0.13 0.50 -0.01 -0.55 8.46 8.52 2oq4A1 ARG 8 HA 0.14 0.06 0.38 -0.75 4.34 4.17 2oq4A1 ARG 8 HB2 0.05 0.01 0.16 -0.04 1.90 2.08 2oq4A1 ARG 8 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.75 2oq4A1 ARG 8 HG2 -0.12 0.01 0.08 -0.04 1.67 1.60 2oq4A1 ARG 8 HG3 0.21 -0.01 0.13 -0.04 1.67 1.95 2oq4A1 ARG 8 HD2 -0.16 0.34 0.08 -0.04 3.22 3.43 2oq4A1 ARG 8 HD3 -0.02 -0.16 -0.07 -0.04 3.22 2.93 2oq4A1 ALA 9 H 0.01 0.28 -0.45 -0.55 8.40 7.69 2oq4A1 ALA 9 HA -0.01 0.09 0.47 -0.75 4.34 4.14 2oq4A1 ALA 9 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2oq4A1 ALA 10 H -0.10 0.47 -0.19 -0.55 8.40 8.04 2oq4A1 ALA 10 HA -0.30 -0.03 0.31 -0.75 4.34 3.57 2oq4A1 ALA 10 HB3 -0.14 0.05 0.05 -0.04 1.41 1.33 2oq4A1 ASP 11 H -0.04 0.69 -0.17 -0.55 8.40 8.34 2oq4A1 ASP 11 HA -0.04 -0.03 0.38 -0.75 4.63 4.19 2oq4A1 ASP 11 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 2oq4A1 ASP 11 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 2oq4A1 ASN 12 H -0.04 0.46 -0.26 -0.55 8.53 8.14 2oq4A1 ASN 12 HA -0.02 0.00 0.40 -0.75 4.76 4.38 2oq4A1 ASN 12 HB2 -0.03 0.11 0.18 -0.04 2.88 3.10 2oq4A1 ASN 12 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 2oq4A1 ASN 12 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 2oq4A1 ASN 12 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.62 2oq4A1 LEU 13 H -0.14 0.56 -0.40 -0.55 8.37 7.84 2oq4A1 LEU 13 HA -0.12 0.00 0.40 -0.75 4.35 3.88 2oq4A1 LEU 13 HB2 -0.28 0.29 0.22 -0.04 1.64 1.83 2oq4A1 LEU 13 HB3 -0.34 -0.13 -0.01 -0.04 1.64 1.11 2oq4A1 LEU 13 HG -0.40 0.39 -0.12 -0.04 1.64 1.48 2oq4A1 LEU 13 HD13 -1.05 -0.05 -0.11 -0.04 0.93 -0.32 2oq4A1 LEU 13 HD23 -0.52 -0.03 -0.10 -0.04 0.89 0.20 2oq4A1 GLU 14 H -0.10 0.57 0.07 -0.55 8.60 8.59 2oq4A1 GLU 14 HA -0.05 -0.10 0.49 -0.75 4.29 3.88 2oq4A1 GLU 14 HB2 -0.04 0.12 0.18 -0.04 2.09 2.31 2oq4A1 GLU 14 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2oq4A1 GLU 14 HG2 -0.05 -0.15 0.07 -0.04 2.34 2.17 2oq4A1 GLU 14 HG3 -0.09 0.17 0.03 -0.04 2.34 2.41 2oq4A1 ALA 15 H -0.03 0.71 -0.17 -0.55 8.40 8.35 2oq4A1 ALA 15 HA -0.01 0.01 0.37 -0.75 4.34 3.96 2oq4A1 ALA 15 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2oq4A1 ALA 16 H -0.02 0.24 -0.49 -0.55 8.40 7.58 2oq4A1 ALA 16 HA 0.00 0.14 0.83 -0.75 4.34 4.55 2oq4A1 ALA 16 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 2oq4A1 ILE 17 H -0.01 0.35 0.10 -0.55 8.25 8.14 2oq4A1 ILE 17 HA 0.02 0.24 1.04 -0.75 4.18 4.74 2oq4A1 ILE 17 HB 0.06 -0.02 0.04 -0.04 1.89 1.92 2oq4A1 ILE 17 HG12 -0.01 0.11 -0.02 -0.04 1.49 1.53 2oq4A1 ILE 17 HG13 0.02 -0.01 -0.32 -0.04 1.21 0.86 2oq4A1 ILE 17 HG23 0.03 0.01 -0.37 -0.04 0.93 0.57 2oq4A1 ILE 17 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 2oq4A1 LYS 18 H 0.00 0.20 0.17 -0.55 8.42 8.24 2oq4A1 LYS 18 HA 0.07 -0.01 0.43 -0.75 4.32 4.05 2oq4A1 LYS 18 HB2 0.01 -0.18 0.13 -0.04 1.87 1.79 2oq4A1 LYS 18 HB3 0.01 0.30 0.16 -0.04 1.79 2.23 2oq4A1 LYS 18 HG2 0.05 0.03 -0.34 -0.04 1.46 1.16 2oq4A1 LYS 18 HG3 0.08 0.04 -0.17 -0.04 1.46 1.37 2oq4A1 LYS 18 HD2 0.04 -0.14 -0.02 -0.04 1.69 1.53 2oq4A1 LYS 18 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2oq4A1 LYS 18 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 2oq4A1 LYS 18 HE3 0.06 0.44 0.09 -0.04 2.99 3.53 2oq4A1 GLY 19 H 0.18 0.76 0.26 -0.55 8.43 9.09 2oq4A1 GLY 19 HA2 0.07 -0.05 0.30 -0.51 4.01 3.81 2oq4A1 GLY 19 HA3 -0.00 0.03 0.36 -0.51 4.01 3.88 2oq4A1 LYS 20 H 0.06 0.49 -0.89 -0.55 8.42 7.53 2oq4A1 LYS 20 HA -0.03 0.14 0.78 -0.75 4.32 4.46 2oq4A1 LYS 20 HB2 0.04 0.18 0.15 -0.04 1.87 2.20 2oq4A1 LYS 20 HB3 0.02 -0.12 0.01 -0.04 1.79 1.66 2oq4A1 LYS 20 HG2 0.01 0.30 -0.18 -0.04 1.46 1.55 2oq4A1 LYS 20 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 2oq4A1 LYS 20 HD2 -0.00 -0.12 0.02 -0.04 1.69 1.55 2oq4A1 LYS 20 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.61 2oq4A1 LYS 20 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2oq4A1 LYS 20 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.83 2oq4A1 PRO 21 HA 0.14 0.12 0.30 -0.51 4.44 4.48 2oq4A1 PRO 21 HB2 0.04 0.02 -0.03 -0.04 2.28 2.26 2oq4A1 PRO 21 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2oq4A1 PRO 21 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 2oq4A1 PRO 21 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 2oq4A1 PRO 21 HD2 -0.02 0.04 0.27 -0.04 3.68 3.93 2oq4A1 PRO 21 HD3 -0.08 0.20 0.20 -0.04 3.65 3.93 2oq4A1 LEU 22 H 0.11 0.92 0.46 -0.55 8.37 9.32 2oq4A1 LEU 22 HA 0.06 0.08 0.61 -0.75 4.35 4.35 2oq4A1 LEU 22 HB2 0.04 0.10 0.22 -0.04 1.64 1.96 2oq4A1 LEU 22 HB3 0.04 -0.06 0.03 -0.04 1.64 1.60 2oq4A1 LEU 22 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 2oq4A1 LEU 22 HD13 0.14 -0.01 0.08 -0.04 0.93 1.10 2oq4A1 LEU 22 HD23 0.11 -0.03 -0.17 -0.04 0.89 0.75 2oq4A1 THR 23 H 0.03 0.51 0.55 -0.55 8.28 8.83 2oq4A1 THR 23 HA 0.02 0.11 0.78 -0.75 4.39 4.56 2oq4A1 THR 23 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2oq4A1 THR 23 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 2oq4A1 ASP 24 H 0.03 0.33 0.01 -0.55 8.40 8.23 2oq4A1 ASP 24 HA 0.03 0.05 0.32 -0.75 4.63 4.28 2oq4A1 ASP 24 HB2 0.02 0.21 -0.16 -0.04 2.71 2.73 2oq4A1 ASP 24 HB3 0.02 -0.10 -0.16 -0.04 2.70 2.42 2oq4A1 VAL 25 H 0.05 0.27 0.15 -0.55 8.24 8.16 2oq4A1 VAL 25 HA -0.05 0.31 0.93 -0.75 4.13 4.58 2oq4A1 VAL 25 HB 0.06 -0.08 0.03 -0.04 2.12 2.09 2oq4A1 VAL 25 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 2oq4A1 VAL 25 HG23 -0.02 -0.01 -0.33 -0.04 0.95 0.55 2oq4A1 TRP 26 H -0.37 0.58 0.32 -0.55 7.97 7.95 2oq4A1 TRP 26 HA -0.13 0.09 0.59 -0.75 4.62 4.42 2oq4A1 TRP 26 HB2 -0.12 0.09 -0.20 -0.04 3.23 2.96 2oq4A1 TRP 26 HB3 -0.20 -0.09 -0.05 -0.04 3.23 2.84 2oq4A1 TRP 26 HD1 -0.02 0.02 0.06 -0.04 7.22 7.23 2oq4A1 TRP 26 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.11 2oq4A1 TRP 26 HE3 -0.19 -0.11 -0.46 -0.04 7.59 6.79 2oq4A1 TRP 26 HZ2 -0.01 0.01 -0.10 -0.04 7.44 7.30 2oq4A1 TRP 26 HZ3 -0.17 -0.06 -0.49 -0.04 7.13 6.37 2oq4A1 TRP 26 HH2 -0.05 0.06 -0.12 -0.04 7.19 7.03 2oq4A1 PHE 27 H -0.92 0.26 0.09 -0.55 8.34 7.22 2oq4A1 PHE 27 HA -0.74 0.30 0.89 -0.75 4.62 4.32 2oq4A1 PHE 27 HB2 -0.31 -0.02 -0.18 -0.04 3.15 2.59 2oq4A1 PHE 27 HB3 -0.34 -0.04 0.03 -0.04 3.06 2.66 2oq4A1 PHE 27 HD2 -0.14 0.05 -0.11 -0.04 7.28 7.03 2oq4A1 PHE 27 HE2 0.04 0.00 -0.17 -0.04 7.38 7.21 2oq4A1 PHE 27 HZ 0.08 0.02 -0.12 -0.04 7.32 7.25 2oq4A1 ALA 28 H -0.68 0.48 0.19 -0.55 8.40 7.85 2oq4A1 ALA 28 HA -0.55 0.09 0.51 -0.75 4.34 3.64 2oq4A1 ALA 28 HB3 -0.24 0.05 0.17 -0.04 1.41 1.34 2oq4A1 PHE 29 H -0.31 0.10 0.03 -0.55 8.34 7.60 2oq4A1 PHE 29 HA -0.06 0.18 0.52 -0.75 4.62 4.51 2oq4A1 PHE 29 HB2 -0.07 -0.04 0.15 -0.04 3.15 3.15 2oq4A1 PHE 29 HB3 -0.05 -0.06 0.07 -0.04 3.06 2.98 2oq4A1 PHE 29 HD2 -0.03 0.05 -0.01 -0.04 7.28 7.25 2oq4A1 PHE 29 HE2 0.01 0.01 0.07 -0.04 7.38 7.43 2oq4A1 PHE 29 HZ 0.02 0.04 0.15 -0.04 7.32 7.50 2oq4A1 PRO 30 HA 0.01 0.10 0.41 -0.51 4.44 4.45 2oq4A1 PRO 30 HB2 -0.00 -0.03 0.12 -0.04 2.28 2.33 2oq4A1 PRO 30 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2oq4A1 PRO 30 HG2 0.02 0.03 0.14 -0.04 2.03 2.18 2oq4A1 PRO 30 HG3 0.04 0.11 0.17 -0.04 2.03 2.31 2oq4A1 PRO 30 HD2 0.04 0.02 0.26 -0.04 3.68 3.96 2oq4A1 PRO 30 HD3 0.11 0.40 0.40 -0.04 3.65 4.52 2oq4A1 GLN 31 H 0.01 0.14 -0.20 -0.55 8.47 7.88 2oq4A1 GLN 31 HA -0.05 0.06 0.33 -0.75 4.36 3.96 2oq4A1 GLN 31 HB2 0.02 0.01 -0.01 -0.04 2.15 2.14 2oq4A1 GLN 31 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2oq4A1 GLN 31 HG2 -0.05 0.04 0.04 -0.04 2.40 2.39 2oq4A1 GLN 31 HG3 -0.04 0.02 0.06 -0.04 2.39 2.39 2oq4A1 GLN 31 HE21 -0.07 0.04 0.06 -0.04 6.97 6.96 2oq4A1 GLN 31 HE22 -0.05 0.03 0.04 -0.04 7.69 7.66 2oq4A1 LEU 32 H 0.02 0.53 -0.48 -0.55 8.37 7.90 2oq4A1 LEU 32 HA -0.03 0.12 0.70 -0.75 4.35 4.39 2oq4A1 LEU 32 HB2 -0.12 0.13 0.05 -0.04 1.64 1.66 2oq4A1 LEU 32 HB3 -0.80 -0.04 -0.01 -0.04 1.64 0.75 2oq4A1 LEU 32 HG 0.02 -0.05 -0.10 -0.04 1.64 1.47 2oq4A1 LEU 32 HD13 -0.08 0.03 -0.06 -0.04 0.93 0.78 2oq4A1 LEU 32 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.53 2oq4A1 LYS 33 H -0.04 0.55 -0.11 -0.55 8.42 8.27 2oq4A1 LYS 33 HA 0.05 -0.02 0.35 -0.75 4.32 3.95 2oq4A1 LYS 33 HB2 -0.03 0.05 0.11 -0.04 1.87 1.96 2oq4A1 LYS 33 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2oq4A1 LYS 33 HG2 -0.02 0.02 0.12 -0.04 1.46 1.54 2oq4A1 LYS 33 HG3 0.00 -0.05 0.12 -0.04 1.46 1.49 2oq4A1 LYS 33 HD2 0.05 -0.05 0.04 -0.04 1.69 1.69 2oq4A1 LYS 33 HD3 -0.08 -0.04 0.03 -0.04 1.68 1.55 2oq4A1 LYS 33 HE2 -0.05 0.06 -0.22 -0.04 2.99 2.74 2oq4A1 LYS 33 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 2oq4A1 THR 34 H -0.16 0.25 -0.38 -0.55 8.28 7.44 2oq4A1 THR 34 HA -0.10 0.03 0.34 -0.75 4.39 3.90 2oq4A1 THR 34 HB -0.21 0.01 0.06 -0.04 4.32 4.14 2oq4A1 THR 34 HG23 -0.83 0.04 -0.12 -0.04 1.22 0.27 2oq4A1 TYR 35 H -0.13 0.55 -0.41 -0.55 8.29 7.76 2oq4A1 TYR 35 HA -0.02 0.14 0.67 -0.75 4.56 4.60 2oq4A1 TYR 35 HB2 -0.16 0.12 0.01 -0.04 3.06 2.98 2oq4A1 TYR 35 HB3 -0.06 -0.03 0.02 -0.04 2.98 2.86 2oq4A1 TYR 35 HD2 -0.14 0.03 -0.01 -0.04 7.15 6.99 2oq4A1 TYR 35 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2oq4A1 GLN 36 H 0.12 0.48 -0.18 -0.55 8.47 8.35 2oq4A1 GLN 36 HA 0.19 0.01 0.31 -0.75 4.36 4.12 2oq4A1 GLN 36 HB2 0.10 -0.01 0.24 -0.04 2.15 2.44 2oq4A1 GLN 36 HB3 0.11 0.07 0.05 -0.04 2.02 2.21 2oq4A1 GLN 36 HG2 0.25 -0.11 -0.22 -0.04 2.40 2.28 2oq4A1 GLN 36 HG3 0.23 0.10 0.12 -0.04 2.39 2.79 2oq4A1 GLN 36 HE21 0.17 -0.02 0.08 -0.04 6.97 7.16 2oq4A1 GLN 36 HE22 0.11 -0.03 0.10 -0.04 7.69 7.83 2oq4A1 SER 37 H 0.05 0.20 0.03 -0.55 8.46 8.20 2oq4A1 SER 37 HA 0.04 0.04 0.33 -0.75 4.49 4.14 2oq4A1 SER 37 HB2 0.02 0.03 0.07 -0.04 3.95 4.04 2oq4A1 SER 37 HB3 0.03 -0.02 0.12 -0.04 3.93 4.03 2oq4A1 GLN 38 H 0.04 0.02 -0.77 -0.55 8.47 7.22 2oq4A1 GLN 38 HA 0.03 0.01 0.29 -0.75 4.36 3.93 2oq4A1 GLN 38 HB2 0.06 0.07 0.07 -0.04 2.15 2.31 2oq4A1 GLN 38 HB3 0.10 0.13 0.00 -0.04 2.02 2.21 2oq4A1 GLN 38 HG2 0.05 -0.00 0.02 -0.04 2.40 2.43 2oq4A1 GLN 38 HG3 0.05 -0.03 0.03 -0.04 2.39 2.40 2oq4A1 GLN 38 HE21 0.16 -0.04 -0.04 -0.04 6.97 7.01 2oq4A1 GLN 38 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 2oq4A1 LEU 39 H 0.02 0.64 -0.10 -0.55 8.37 8.39 2oq4A1 LEU 39 HA -0.12 0.02 0.67 -0.75 4.35 4.16 2oq4A1 LEU 39 HB2 -0.05 0.09 0.11 -0.04 1.64 1.76 2oq4A1 LEU 39 HB3 -0.28 -0.12 -0.06 -0.04 1.64 1.14 2oq4A1 LEU 39 HG -0.13 0.12 -0.05 -0.04 1.64 1.54 2oq4A1 LEU 39 HD13 -0.52 -0.04 -0.12 -0.04 0.93 0.21 2oq4A1 LEU 39 HD23 -0.58 -0.02 -0.07 -0.04 0.89 0.18 2oq4A1 ILE 40 H 0.01 0.37 -0.11 -0.55 8.25 7.98 2oq4A1 ILE 40 HA 0.01 -0.02 0.31 -0.75 4.18 3.73 2oq4A1 ILE 40 HB 0.02 0.12 0.09 -0.04 1.89 2.08 2oq4A1 ILE 40 HG12 0.03 -0.13 -0.13 -0.04 1.49 1.21 2oq4A1 ILE 40 HG13 0.03 0.15 -0.16 -0.04 1.21 1.19 2oq4A1 ILE 40 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 2oq4A1 ILE 40 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 2oq4A1 GLY 41 H 0.03 0.64 0.32 -0.55 8.43 8.87 2oq4A1 GLY 41 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 2oq4A1 GLY 41 HA3 0.03 0.10 0.62 -0.51 4.01 4.25 2oq4A1 GLN 42 H 0.02 0.52 -0.13 -0.55 8.47 8.34 2oq4A1 GLN 42 HA 0.08 0.14 0.81 -0.75 4.36 4.64 2oq4A1 GLN 42 HB2 -0.07 0.18 0.09 -0.04 2.15 2.31 2oq4A1 GLN 42 HB3 -0.02 -0.33 0.21 -0.04 2.02 1.84 2oq4A1 GLN 42 HG2 -0.00 0.19 -0.22 -0.04 2.40 2.33 2oq4A1 GLN 42 HG3 -0.04 -0.03 0.05 -0.04 2.39 2.33 2oq4A1 GLN 42 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 2oq4A1 GLN 42 HE22 0.02 0.13 -0.11 -0.04 7.69 7.69 2oq4A1 HIS 43 H -0.14 0.06 0.23 -0.55 8.41 8.01 2oq4A1 HIS 43 HA 0.13 0.19 0.68 -0.75 4.63 4.88 2oq4A1 HIS 43 HB2 0.07 0.10 -0.38 -0.04 3.26 3.02 2oq4A1 HIS 43 HB3 0.06 0.03 -0.69 -0.04 3.20 2.56 2oq4A1 HIS 43 HD2 0.05 0.03 -0.17 -0.04 6.97 6.83 2oq4A1 HIS 43 HE1 0.04 0.00 -0.05 -0.04 7.75 7.70 2oq4A1 VAL 44 H 0.23 0.30 0.07 -0.55 8.24 8.29 2oq4A1 VAL 44 HA 0.04 0.33 0.68 -0.75 4.13 4.43 2oq4A1 VAL 44 HB 0.07 0.01 0.02 -0.04 2.12 2.17 2oq4A1 VAL 44 HG13 -0.07 0.03 -0.30 -0.04 0.97 0.58 2oq4A1 VAL 44 HG23 0.03 0.02 -0.09 -0.04 0.95 0.88 2oq4A1 THR 45 H 0.03 0.27 0.06 -0.55 8.28 8.09 2oq4A1 THR 45 HA 0.18 0.09 0.55 -0.75 4.39 4.45 2oq4A1 THR 45 HB 0.09 0.01 0.00 -0.04 4.32 4.38 2oq4A1 THR 45 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 2oq4A1 HIS 46 H 0.08 0.21 -0.02 -0.55 8.41 8.13 2oq4A1 HIS 46 HA -0.02 0.06 0.29 -0.75 4.63 4.21 2oq4A1 HIS 46 HB2 -0.02 0.03 0.07 -0.04 3.26 3.31 2oq4A1 HIS 46 HB3 -0.02 0.26 -0.01 -0.04 3.20 3.39 2oq4A1 HIS 46 HD2 -0.02 0.04 -0.18 -0.04 6.97 6.76 2oq4A1 HIS 46 HE1 -0.57 0.00 -0.07 -0.04 7.75 7.07 2oq4A1 VAL 47 H -0.02 0.21 0.12 -0.55 8.24 8.00 2oq4A1 VAL 47 HA -0.27 0.13 1.09 -0.75 4.13 4.32 2oq4A1 VAL 47 HB -0.15 0.01 0.09 -0.04 2.12 2.03 2oq4A1 VAL 47 HG13 -0.27 -0.00 -0.21 -0.04 0.97 0.44 2oq4A1 VAL 47 HG23 -0.24 -0.02 -0.08 -0.04 0.95 0.56 2oq4A1 GLU 48 H -0.26 0.99 0.39 -0.55 8.60 9.18 2oq4A1 GLU 48 HA -0.04 0.19 1.03 -0.75 4.29 4.71 2oq4A1 GLU 48 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.00 2oq4A1 GLU 48 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2oq4A1 GLU 48 HG2 -0.01 0.15 0.08 -0.04 2.34 2.52 2oq4A1 GLU 48 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 2oq4A1 THR 49 H -0.06 0.22 0.21 -0.55 8.28 8.11 2oq4A1 THR 49 HA -0.11 0.30 0.96 -0.75 4.39 4.79 2oq4A1 THR 49 HB -0.09 -0.01 0.08 -0.04 4.32 4.25 2oq4A1 THR 49 HG23 -0.12 0.00 -0.24 -0.04 1.22 0.82 2oq4A1 ARG 50 H -0.05 0.31 0.01 -0.55 8.46 8.18 2oq4A1 ARG 50 HA -0.04 0.11 0.47 -0.75 4.34 4.12 2oq4A1 ARG 50 HB2 0.02 -0.07 -0.03 -0.04 1.90 1.78 2oq4A1 ARG 50 HB3 -0.01 0.08 0.15 -0.04 1.80 1.98 2oq4A1 ARG 50 HG2 -0.01 0.06 0.10 -0.04 1.67 1.78 2oq4A1 ARG 50 HG3 -0.01 -0.04 -0.48 -0.04 1.67 1.10 2oq4A1 ARG 50 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 2oq4A1 ARG 50 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 2oq4A1 GLY 51 H -0.05 0.25 0.08 -0.55 8.43 8.17 2oq4A1 GLY 51 HA2 -0.02 0.03 0.13 -0.51 4.01 3.64 2oq4A1 GLY 51 HA3 0.06 0.19 0.92 -0.51 4.01 4.67 2oq4A1 LYS 52 H 0.09 0.22 0.16 -0.55 8.42 8.34 2oq4A1 LYS 52 HA -0.13 0.18 0.58 -0.75 4.32 4.20 2oq4A1 LYS 52 HB2 -0.17 0.02 0.12 -0.04 1.87 1.80 2oq4A1 LYS 52 HB3 -0.37 0.05 0.17 -0.04 1.79 1.60 2oq4A1 LYS 52 HG2 -0.04 0.08 0.09 -0.04 1.46 1.55 2oq4A1 LYS 52 HG3 -0.01 -0.24 -0.07 -0.04 1.46 1.10 2oq4A1 LYS 52 HD2 0.17 0.00 0.09 -0.04 1.69 1.92 2oq4A1 LYS 52 HD3 0.07 0.19 0.10 -0.04 1.68 2.01 2oq4A1 LYS 52 HE2 0.01 -0.06 -0.26 -0.04 2.99 2.64 2oq4A1 LYS 52 HE3 0.04 -0.31 -0.03 -0.04 2.99 2.65 2oq4A1 ALA 53 H 0.01 0.00 -0.55 -0.55 8.40 7.31 2oq4A1 ALA 53 HA -0.34 0.14 0.65 -0.75 4.34 4.03 2oq4A1 ALA 53 HB3 0.13 0.01 -0.10 -0.04 1.41 1.40 2oq4A1 LEU 54 H -0.39 0.82 0.35 -0.55 8.37 8.61 2oq4A1 LEU 54 HA -0.19 0.21 0.99 -0.75 4.35 4.61 2oq4A1 LEU 54 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.45 2oq4A1 LEU 54 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.68 2oq4A1 LEU 54 HG -0.23 0.05 -0.26 -0.04 1.64 1.15 2oq4A1 LEU 54 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 2oq4A1 LEU 54 HD23 -0.12 -0.02 -0.16 -0.04 0.89 0.55 2oq4A1 LEU 55 H -0.22 0.82 0.25 -0.55 8.37 8.68 2oq4A1 LEU 55 HA -0.28 0.33 0.97 -0.75 4.35 4.61 2oq4A1 LEU 55 HB2 -0.26 -0.03 0.11 -0.04 1.64 1.42 2oq4A1 LEU 55 HB3 -0.51 -0.01 -0.09 -0.04 1.64 0.98 2oq4A1 LEU 55 HG -0.04 0.04 -0.18 -0.04 1.64 1.41 2oq4A1 LEU 55 HD13 -0.02 -0.00 -0.24 -0.04 0.93 0.63 2oq4A1 LEU 55 HD23 -0.12 -0.08 -0.47 -0.04 0.89 0.18 2oq4A1 THR 56 H -0.31 0.89 0.27 -0.55 8.28 8.58 2oq4A1 THR 56 HA -0.44 0.11 1.10 -0.75 4.39 4.41 2oq4A1 THR 56 HB -0.34 -0.01 0.00 -0.04 4.32 3.93 2oq4A1 THR 56 HG23 -0.11 -0.02 0.04 -0.04 1.22 1.09 2oq4A1 HIS 57 H -0.51 0.48 0.31 -0.55 8.41 8.15 2oq4A1 HIS 57 HA -0.38 0.11 0.70 -0.75 4.63 4.31 2oq4A1 HIS 57 HB2 -0.35 -0.02 0.16 -0.04 3.26 3.00 2oq4A1 HIS 57 HB3 -0.12 0.06 0.07 -0.04 3.20 3.16 2oq4A1 HIS 57 HD2 -1.17 0.09 -0.06 -0.04 6.97 5.79 2oq4A1 HIS 57 HE1 -0.07 -0.03 -0.12 -0.04 7.75 7.49 2oq4A1 PHE 58 H 0.02 0.70 0.34 -0.55 8.34 8.84 2oq4A1 PHE 58 HA -0.04 0.25 1.03 -0.75 4.62 5.11 2oq4A1 PHE 58 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 2oq4A1 PHE 58 HB3 -0.03 -0.07 0.09 -0.04 3.06 3.01 2oq4A1 PHE 58 HD2 -0.02 -0.05 -0.34 -0.04 7.28 6.83 2oq4A1 PHE 58 HE2 0.02 -0.04 -0.17 -0.04 7.38 7.16 2oq4A1 PHE 58 HZ 0.12 -0.03 -0.11 -0.04 7.32 7.26 2oq4A1 SER 59 H -0.03 0.33 0.31 -0.55 8.46 8.53 2oq4A1 SER 59 HA -0.07 0.09 0.50 -0.75 4.49 4.26 2oq4A1 SER 59 HB2 -0.11 0.06 0.11 -0.04 3.95 3.97 2oq4A1 SER 59 HB3 -0.75 0.07 0.15 -0.04 3.93 3.36 2oq4A1 ASN 60 H 0.08 0.03 -0.28 -0.55 8.53 7.82 2oq4A1 ASN 60 HA 0.03 0.23 0.75 -0.75 4.76 5.02 2oq4A1 ASN 60 HB2 0.04 0.04 0.17 -0.04 2.88 3.09 2oq4A1 ASN 60 HB3 0.02 0.06 0.05 -0.04 2.79 2.88 2oq4A1 ASN 60 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 2oq4A1 ASN 60 HD22 0.04 0.05 0.02 -0.04 7.74 7.80 2oq4A1 ASP 61 H 0.06 0.35 -0.52 -0.55 8.40 7.75 2oq4A1 ASP 61 HA 0.06 0.05 0.30 -0.75 4.63 4.29 2oq4A1 ASP 61 HB2 0.04 0.22 -0.26 -0.04 2.71 2.67 2oq4A1 ASP 61 HB3 0.04 -0.08 0.18 -0.04 2.70 2.80 2oq4A1 LEU 62 H 0.13 -0.08 -0.64 -0.55 8.37 7.24 2oq4A1 LEU 62 HA 0.05 0.19 0.70 -0.75 4.35 4.54 2oq4A1 LEU 62 HB2 0.21 -0.11 -0.04 -0.04 1.64 1.66 2oq4A1 LEU 62 HB3 0.10 -0.00 -0.06 -0.04 1.64 1.64 2oq4A1 LEU 62 HG 0.05 0.12 -0.07 -0.04 1.64 1.70 2oq4A1 LEU 62 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 2oq4A1 LEU 62 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.76 2oq4A1 THR 63 H 0.01 0.65 0.29 -0.55 8.28 8.68 2oq4A1 THR 63 HA -0.24 0.20 0.83 -0.75 4.39 4.42 2oq4A1 THR 63 HB -0.05 -0.08 -0.08 -0.04 4.32 4.08 2oq4A1 THR 63 HG23 -0.61 0.00 -0.42 -0.04 1.22 0.16 2oq4A1 LEU 64 H -0.34 0.89 0.20 -0.55 8.37 8.57 2oq4A1 LEU 64 HA 0.04 0.09 0.87 -0.75 4.35 4.60 2oq4A1 LEU 64 HB2 0.36 -0.00 0.05 -0.04 1.64 2.00 2oq4A1 LEU 64 HB3 -0.02 -0.03 0.22 -0.04 1.64 1.76 2oq4A1 LEU 64 HG 0.19 0.05 -0.24 -0.04 1.64 1.60 2oq4A1 LEU 64 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 2oq4A1 LEU 64 HD23 0.45 -0.02 -0.11 -0.04 0.89 1.18 2oq4A1 TYR 65 H 0.12 0.72 0.43 -0.55 8.29 9.01 2oq4A1 TYR 65 HA -0.10 0.32 0.95 -0.75 4.56 4.97 2oq4A1 TYR 65 HB2 -0.17 -0.02 -0.09 -0.04 3.06 2.74 2oq4A1 TYR 65 HB3 -0.07 0.05 0.06 -0.04 2.98 2.97 2oq4A1 TYR 65 HD2 -0.15 -0.02 -0.39 -0.04 7.15 6.55 2oq4A1 TYR 65 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.66 2oq4A1 SER 66 H -0.66 0.33 0.27 -0.55 8.46 7.85 2oq4A1 SER 66 HA 0.10 0.31 0.64 -0.75 4.49 4.78 2oq4A1 SER 66 HB2 0.07 -0.04 -0.06 -0.04 3.95 3.88 2oq4A1 SER 66 HB3 0.13 0.11 0.03 -0.04 3.93 4.16 2oq4A1 HIS 67 H 0.11 0.55 0.31 -0.55 8.41 8.84 2oq4A1 HIS 67 HA -0.17 0.34 1.01 -0.75 4.63 5.06 2oq4A1 HIS 67 HB2 -0.15 -0.00 0.04 -0.04 3.26 3.10 2oq4A1 HIS 67 HB3 -0.06 -0.05 0.20 -0.04 3.20 3.25 2oq4A1 HIS 67 HD2 -0.83 -0.01 -0.08 -0.04 6.97 6.01 2oq4A1 HIS 67 HE1 -0.10 0.19 0.13 -0.04 7.75 7.93 2oq4A1 ASN 68 H -0.28 0.37 0.16 -0.55 8.53 8.24 2oq4A1 ASN 68 HA -0.04 0.02 0.60 -0.75 4.76 4.59 2oq4A1 ASN 68 HB2 -0.07 0.06 0.05 -0.04 2.88 2.87 2oq4A1 ASN 68 HB3 -0.04 0.19 0.04 -0.04 2.79 2.94 2oq4A1 ASN 68 HD21 0.23 -0.08 -0.24 -0.04 7.03 6.90 2oq4A1 ASN 68 HD22 0.10 0.07 -0.11 -0.04 7.74 7.76 2oq4A1 GLN 69 H 0.89 0.01 -0.28 -0.55 8.47 8.54 2oq4A1 GLN 69 HA 0.10 0.05 0.34 -0.75 4.36 4.10 2oq4A1 GLN 69 HB2 -0.64 -0.04 0.06 -0.04 2.15 1.49 2oq4A1 GLN 69 HB3 -0.23 0.07 0.17 -0.04 2.02 1.98 2oq4A1 GLN 69 HG2 -0.33 0.05 0.04 -0.04 2.40 2.11 2oq4A1 GLN 69 HG3 0.06 -0.01 -0.19 -0.04 2.39 2.21 2oq4A1 GLN 69 HE21 0.19 -0.00 0.11 -0.04 6.97 7.22 2oq4A1 GLN 69 HE22 0.07 0.16 0.12 -0.04 7.69 7.99 2oq4A1 LEU 70 H -0.64 -0.01 0.33 -0.55 8.37 7.51 2oq4A1 LEU 70 HA -0.03 0.31 1.03 -0.75 4.35 4.91 2oq4A1 LEU 70 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2oq4A1 LEU 70 HB3 0.07 0.02 0.17 -0.04 1.64 1.87 2oq4A1 LEU 70 HG 0.01 -0.07 -0.23 -0.04 1.64 1.30 2oq4A1 LEU 70 HD13 0.08 -0.00 0.02 -0.04 0.93 0.98 2oq4A1 LEU 70 HD23 0.09 0.02 0.05 -0.04 0.89 1.01 2oq4A1 TYR 71 H -0.78 0.07 0.28 -0.55 8.29 7.32 2oq4A1 TYR 71 HA 0.05 0.25 0.98 -0.75 4.56 5.09 2oq4A1 TYR 71 HB2 0.04 -0.02 -0.00 -0.04 3.06 3.03 2oq4A1 TYR 71 HB3 0.04 0.05 -0.05 -0.04 2.98 2.97 2oq4A1 TYR 71 HD2 0.04 0.01 -0.22 -0.04 7.15 6.94 2oq4A1 TYR 71 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.75 2oq4A1 GLY 72 H -0.16 0.30 0.27 -0.55 8.43 8.30 2oq4A1 GLY 72 HA2 0.09 0.25 0.80 -0.51 4.01 4.64 2oq4A1 GLY 72 HA3 -0.01 -0.10 0.49 -0.51 4.01 3.88 2oq4A1 VAL 73 H -0.03 0.35 0.35 -0.55 8.24 8.36 2oq4A1 VAL 73 HA 0.06 0.12 0.73 -0.75 4.13 4.29 2oq4A1 VAL 73 HB 0.05 0.10 -0.21 -0.04 2.12 2.02 2oq4A1 VAL 73 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.90 2oq4A1 VAL 73 HG23 0.08 0.03 -0.07 -0.04 0.95 0.94 2oq4A1 TRP 74 H 0.29 0.17 0.14 -0.55 7.97 8.02 2oq4A1 TRP 74 HA 0.08 0.29 1.16 -0.75 4.62 5.39 2oq4A1 TRP 74 HB2 0.01 -0.04 0.08 -0.04 3.23 3.23 2oq4A1 TRP 74 HB3 0.02 0.12 -0.07 -0.04 3.23 3.26 2oq4A1 TRP 74 HD1 -0.02 -0.01 -0.12 -0.04 7.22 7.03 2oq4A1 TRP 74 HE1 -0.06 -0.02 -0.17 -0.04 10.20 9.91 2oq4A1 TRP 74 HE3 0.01 0.11 -0.20 -0.04 7.59 7.47 2oq4A1 TRP 74 HZ2 -0.03 0.00 -0.18 -0.04 7.44 7.20 2oq4A1 TRP 74 HZ3 0.00 0.02 -0.32 -0.04 7.13 6.78 2oq4A1 TRP 74 HH2 0.02 -0.00 -0.18 -0.04 7.19 6.99 2oq4A1 ARG 75 H 0.30 0.78 0.46 -0.55 8.46 9.44 2oq4A1 ARG 75 HA 0.16 0.19 0.86 -0.75 4.34 4.79 2oq4A1 ARG 75 HB2 0.28 0.01 0.05 -0.04 1.90 2.21 2oq4A1 ARG 75 HB3 0.17 0.00 -0.07 -0.04 1.80 1.87 2oq4A1 ARG 75 HG2 0.08 0.01 -0.11 -0.04 1.67 1.61 2oq4A1 ARG 75 HG3 0.08 0.02 -0.01 -0.04 1.67 1.71 2oq4A1 ARG 75 HD2 0.09 0.13 -0.13 -0.04 3.22 3.27 2oq4A1 ARG 75 HD3 0.12 -0.06 -0.45 -0.04 3.22 2.78 2oq4A1 VAL 76 H 0.10 0.28 0.09 -0.55 8.24 8.17 2oq4A1 VAL 76 HA 0.11 0.25 0.94 -0.75 4.13 4.67 2oq4A1 VAL 76 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 2oq4A1 VAL 76 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2oq4A1 VAL 76 HG23 0.06 -0.00 -0.24 -0.04 0.95 0.73 2oq4A1 VAL 77 H 0.07 0.47 0.17 -0.55 8.24 8.40 2oq4A1 VAL 77 HA 0.04 0.17 0.94 -0.75 4.13 4.52 2oq4A1 VAL 77 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 2oq4A1 VAL 77 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 2oq4A1 VAL 77 HG23 0.05 0.07 -0.27 -0.04 0.95 0.76 2oq4A1 ASP 78 H 0.02 0.08 0.16 -0.55 8.40 8.12 2oq4A1 ASP 78 HA 0.02 0.17 0.74 -0.75 4.63 4.81 2oq4A1 ASP 78 HB2 0.01 -0.07 0.12 -0.04 2.71 2.72 2oq4A1 ASP 78 HB3 0.01 0.10 0.10 -0.04 2.70 2.87 2oq4A1 THR 79 H 0.01 1.16 0.39 -0.55 8.28 9.30 2oq4A1 THR 79 HA 0.01 -0.10 0.26 -0.75 4.39 3.81 2oq4A1 THR 79 HB 0.01 0.07 0.16 -0.04 4.32 4.52 2oq4A1 THR 79 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.98 2oq4A1 GLY 80 H -0.01 0.12 0.10 -0.55 8.43 8.10 2oq4A1 GLY 80 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 2oq4A1 GLY 80 HA3 -0.01 0.15 0.65 -0.51 4.01 4.29 2oq4A1 GLU 81 H 0.00 0.53 -0.20 -0.55 8.60 8.39 2oq4A1 GLU 81 HA -0.00 0.08 0.71 -0.75 4.29 4.32 2oq4A1 GLU 81 HB2 0.01 0.10 -0.01 -0.04 2.09 2.15 2oq4A1 GLU 81 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 2oq4A1 GLU 81 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2oq4A1 GLU 81 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 2oq4A1 GLU 82 H 0.00 0.13 -0.05 -0.55 8.60 8.13 2oq4A1 GLU 82 HA 0.04 0.15 0.58 -0.75 4.29 4.30 2oq4A1 GLU 82 HB2 -0.00 0.05 -0.25 -0.04 2.09 1.84 2oq4A1 GLU 82 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2oq4A1 GLU 82 HG2 0.04 0.01 -0.07 -0.04 2.34 2.27 2oq4A1 GLU 82 HG3 0.10 0.04 -0.07 -0.04 2.34 2.38 2oq4A1 PRO 83 HA -0.00 -0.02 0.42 -0.51 4.44 4.33 2oq4A1 PRO 83 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 2oq4A1 PRO 83 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2oq4A1 PRO 83 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2oq4A1 PRO 83 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2oq4A1 PRO 83 HD2 0.04 0.11 0.01 -0.04 3.68 3.81 2oq4A1 PRO 83 HD3 0.02 0.06 -0.14 -0.04 3.65 3.55 2oq4A1 GLN 84 H -0.02 0.03 0.18 -0.55 8.47 8.12 2oq4A1 GLN 84 HA -0.03 0.29 0.88 -0.75 4.36 4.75 2oq4A1 GLN 84 HB2 -0.02 -0.05 0.13 -0.04 2.15 2.17 2oq4A1 GLN 84 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 2oq4A1 GLN 84 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.40 2oq4A1 GLN 84 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 2oq4A1 GLN 84 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2oq4A1 GLN 84 HE22 0.00 0.17 -0.09 -0.04 7.69 7.73 2oq4A1 THR 85 H -0.05 0.41 0.25 -0.55 8.28 8.34 2oq4A1 THR 85 HA -0.06 0.05 0.39 -0.75 4.39 4.01 2oq4A1 THR 85 HB -0.15 0.25 0.05 -0.04 4.32 4.44 2oq4A1 THR 85 HG23 -0.38 0.03 -0.26 -0.04 1.22 0.56 2oq4A1 THR 86 H -0.05 0.15 0.14 -0.55 8.28 7.97 2oq4A1 THR 86 HA -0.01 0.19 0.65 -0.75 4.39 4.47 2oq4A1 ARG 87 H -0.10 -0.04 -0.26 -0.55 8.46 7.51 2oq4A1 ARG 87 HA 0.02 0.03 0.35 -0.75 4.34 3.99 2oq4A1 ARG 87 HB2 -0.43 0.03 -0.07 -0.04 1.90 1.39 2oq4A1 ARG 87 HB3 0.05 -0.05 -0.12 -0.04 1.80 1.63 2oq4A1 ARG 87 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 2oq4A1 ARG 87 HG3 -0.10 -0.08 0.01 -0.04 1.67 1.45 2oq4A1 ARG 87 HD2 -0.29 0.02 -0.08 -0.04 3.22 2.83 2oq4A1 ARG 87 HD3 -0.07 -0.02 -0.09 -0.04 3.22 3.00 2oq4A1 VAL 88 H 0.11 0.08 0.17 -0.55 8.24 8.05 2oq4A1 VAL 88 HA 0.15 0.19 0.76 -0.75 4.13 4.47 2oq4A1 VAL 88 HB 0.07 0.05 0.11 -0.04 2.12 2.30 2oq4A1 VAL 88 HG13 0.05 -0.03 0.18 -0.04 0.97 1.13 2oq4A1 VAL 88 HG23 0.09 0.03 -0.12 -0.04 0.95 0.90 2oq4A1 LEU 89 H 0.17 0.22 0.12 -0.55 8.37 8.33 2oq4A1 LEU 89 HA -0.59 0.04 0.42 -0.75 4.35 3.48 2oq4A1 LEU 89 HB2 -0.29 0.05 0.02 -0.04 1.64 1.38 2oq4A1 LEU 89 HB3 0.08 -0.01 0.04 -0.04 1.64 1.72 2oq4A1 LEU 89 HG 0.24 -0.07 -0.40 -0.04 1.64 1.38 2oq4A1 LEU 89 HD13 -0.65 0.12 -0.02 -0.04 0.93 0.34 2oq4A1 LEU 89 HD23 -0.18 0.01 -0.17 -0.04 0.89 0.51 2oq4A1 ARG 90 H -0.29 0.82 0.48 -0.55 8.46 8.92 2oq4A1 ARG 90 HA -0.26 0.12 1.01 -0.75 4.34 4.45 2oq4A1 ARG 90 HB2 -0.24 0.01 -0.12 -0.04 1.90 1.51 2oq4A1 ARG 90 HB3 -0.34 -0.08 -0.11 -0.04 1.80 1.24 2oq4A1 ARG 90 HG2 -0.20 0.39 -0.10 -0.04 1.67 1.71 2oq4A1 ARG 90 HG3 -0.57 -0.16 0.04 -0.04 1.67 0.93 2oq4A1 ARG 90 HD2 -0.07 -0.01 -0.98 -0.04 3.22 2.11 2oq4A1 ARG 90 HD3 -0.03 -0.02 -0.18 -0.04 3.22 2.96 2oq4A1 VAL 91 H -0.24 0.24 0.29 -0.55 8.24 7.98 2oq4A1 VAL 91 HA -0.31 0.33 0.90 -0.75 4.13 4.29 2oq4A1 VAL 91 HB -0.15 -0.10 -0.02 -0.04 2.12 1.80 2oq4A1 VAL 91 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.62 2oq4A1 VAL 91 HG23 0.12 -0.01 -0.26 -0.04 0.95 0.76 2oq4A1 LYS 92 H -0.24 0.75 0.31 -0.55 8.42 8.68 2oq4A1 LYS 92 HA 0.04 0.28 0.92 -0.75 4.32 4.79 2oq4A1 LYS 92 HB2 0.26 -0.04 -0.16 -0.04 1.87 1.90 2oq4A1 LYS 92 HB3 0.14 -0.07 -0.03 -0.04 1.79 1.79 2oq4A1 LYS 92 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.46 2oq4A1 LYS 92 HG3 -0.07 -0.00 -0.14 -0.04 1.46 1.21 2oq4A1 LYS 92 HD2 0.02 -0.02 -0.46 -0.04 1.69 1.19 2oq4A1 LYS 92 HD3 0.01 0.03 -0.22 -0.04 1.68 1.45 2oq4A1 LYS 92 HE2 -0.01 0.00 -0.19 -0.04 2.99 2.75 2oq4A1 LYS 92 HE3 -0.06 0.02 -0.16 -0.04 2.99 2.75 2oq4A1 LEU 93 H 0.09 0.49 0.15 -0.55 8.37 8.55 2oq4A1 LEU 93 HA 0.04 0.20 0.87 -0.75 4.35 4.70 2oq4A1 LEU 93 HB2 0.17 -0.03 0.12 -0.04 1.64 1.86 2oq4A1 LEU 93 HB3 0.13 0.04 0.03 -0.04 1.64 1.81 2oq4A1 LEU 93 HG 0.16 -0.05 -0.21 -0.04 1.64 1.50 2oq4A1 LEU 93 HD13 0.28 -0.01 -0.10 -0.04 0.93 1.06 2oq4A1 LEU 93 HD23 0.20 0.02 -0.00 -0.04 0.89 1.06 2oq4A1 GLN 94 H 0.03 0.62 0.18 -0.55 8.47 8.77 2oq4A1 GLN 94 HA 0.04 0.22 1.18 -0.75 4.36 5.05 2oq4A1 GLN 94 HB2 0.02 -0.06 -0.16 -0.04 2.15 1.90 2oq4A1 GLN 94 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.92 2oq4A1 GLN 94 HG2 0.02 0.11 -0.30 -0.04 2.40 2.18 2oq4A1 GLN 94 HG3 0.02 0.01 -0.06 -0.04 2.39 2.31 2oq4A1 GLN 94 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.76 2oq4A1 GLN 94 HE22 0.00 0.05 -0.22 -0.04 7.69 7.48 2oq4A1 THR 95 H 0.03 0.58 0.27 -0.55 8.28 8.61 2oq4A1 THR 95 HA 0.03 -0.01 0.95 -0.75 4.39 4.60 2oq4A1 THR 95 HB 0.03 0.11 0.12 -0.04 4.32 4.54 2oq4A1 THR 95 HG23 0.05 0.03 -0.21 -0.04 1.22 1.06 2oq4A1 ALA 96 H 0.02 0.21 0.16 -0.55 8.40 8.24 2oq4A1 ALA 96 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2oq4A1 ALA 96 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 2oq4A1 ASP 97 H 0.01 0.02 -0.04 -0.55 8.40 7.85 2oq4A1 ASP 97 HA 0.01 0.24 1.07 -0.75 4.63 5.19 2oq4A1 ASP 97 HB2 0.01 0.00 0.07 -0.04 2.71 2.74 2oq4A1 ASP 97 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 2oq4A1 LYS 98 H 0.02 0.07 0.14 -0.55 8.42 8.10 2oq4A1 LYS 98 HA 0.02 0.17 0.92 -0.75 4.32 4.68 2oq4A1 LYS 98 HB2 0.02 0.23 0.10 -0.04 1.87 2.18 2oq4A1 LYS 98 HB3 0.02 -0.00 0.08 -0.04 1.79 1.85 2oq4A1 LYS 98 HG2 0.01 -0.16 0.10 -0.04 1.46 1.37 2oq4A1 LYS 98 HG3 0.01 0.15 0.15 -0.04 1.46 1.73 2oq4A1 LYS 98 HD2 0.01 -0.07 -0.19 -0.04 1.69 1.40 2oq4A1 LYS 98 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2oq4A1 LYS 98 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 2oq4A1 LYS 98 HE3 0.02 0.11 0.01 -0.04 2.99 3.09 2oq4A1 THR 99 H 0.04 0.65 0.35 -0.55 8.28 8.78 2oq4A1 THR 99 HA 0.05 0.22 0.86 -0.75 4.39 4.77 2oq4A1 THR 99 HB 0.04 0.01 -0.18 -0.04 4.32 4.14 2oq4A1 THR 99 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 2oq4A1 ILE 100 H 0.10 0.47 0.29 -0.55 8.25 8.57 2oq4A1 ILE 100 HA 0.17 0.27 1.04 -0.75 4.18 4.90 2oq4A1 ILE 100 HB 0.27 0.02 0.07 -0.04 1.89 2.21 2oq4A1 ILE 100 HG12 0.12 0.22 0.20 -0.04 1.49 1.99 2oq4A1 ILE 100 HG13 0.32 -0.12 -0.03 -0.04 1.21 1.34 2oq4A1 ILE 100 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 2oq4A1 ILE 100 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 2oq4A1 LEU 101 H 0.30 0.59 0.26 -0.55 8.37 8.97 2oq4A1 LEU 101 HA 0.01 0.35 1.06 -0.75 4.35 5.01 2oq4A1 LEU 101 HB2 0.18 -0.08 0.01 -0.04 1.64 1.71 2oq4A1 LEU 101 HB3 -0.23 0.00 -0.04 -0.04 1.64 1.33 2oq4A1 LEU 101 HG 0.08 -0.08 -0.61 -0.04 1.64 0.99 2oq4A1 LEU 101 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 2oq4A1 LEU 101 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 2oq4A1 LEU 102 H -0.40 0.49 0.31 -0.55 8.37 8.22 2oq4A1 LEU 102 HA -0.85 0.29 1.06 -0.75 4.35 4.11 2oq4A1 LEU 102 HB2 -2.72 0.03 -0.07 -0.04 1.64 -1.16 2oq4A1 LEU 102 HB3 -0.74 -0.10 0.11 -0.04 1.64 0.87 2oq4A1 LEU 102 HG -0.54 -0.01 -0.29 -0.04 1.64 0.76 2oq4A1 LEU 102 HD13 -1.56 0.04 -0.13 -0.04 0.93 -0.77 2oq4A1 LEU 102 HD23 -0.41 -0.01 -0.19 -0.04 0.89 0.24 2oq4A1 TYR 103 H -0.11 0.60 0.32 -0.55 8.29 8.54 2oq4A1 TYR 103 HA -0.09 0.23 0.96 -0.75 4.56 4.91 2oq4A1 TYR 103 HB2 -0.06 0.06 0.01 -0.04 3.06 3.03 2oq4A1 TYR 103 HB3 -0.03 -0.08 -0.14 -0.04 2.98 2.69 2oq4A1 TYR 103 HD2 -0.03 0.00 -0.56 -0.04 7.15 6.52 2oq4A1 TYR 103 HE2 -0.00 0.05 -0.15 -0.04 6.85 6.70 2oq4A1 SER 104 H 0.13 0.49 0.11 -0.55 8.46 8.64 2oq4A1 SER 104 HA 0.07 0.01 0.42 -0.75 4.49 4.24 2oq4A1 SER 104 HB2 0.22 0.12 -0.23 -0.04 3.95 4.01 2oq4A1 SER 104 HB3 0.27 -0.08 -0.17 -0.04 3.93 3.90 2oq4A1 ALA 105 H 0.09 0.43 0.25 -0.55 8.40 8.63 2oq4A1 ALA 105 HA 0.24 -0.10 0.37 -0.75 4.34 4.10 2oq4A1 ALA 105 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.25 2oq4A1 SER 106 H 0.27 -0.03 0.20 -0.55 8.46 8.36 2oq4A1 SER 106 HA 0.36 0.29 1.02 -0.75 4.49 5.41 2oq4A1 SER 106 HB2 0.19 0.00 0.11 -0.04 3.95 4.21 2oq4A1 SER 106 HB3 0.23 0.10 -0.00 -0.04 3.93 4.22 2oq4A1 ASP 107 H 0.18 0.06 0.14 -0.55 8.40 8.23 2oq4A1 ASP 107 HA 0.20 0.20 0.75 -0.75 4.63 5.03 2oq4A1 ASP 107 HB2 0.11 -0.01 0.16 -0.04 2.71 2.93 2oq4A1 ASP 107 HB3 0.23 -0.15 0.33 -0.04 2.70 3.07 2oq4A1 ILE 108 H 0.34 0.41 0.00 -0.55 8.25 8.46 2oq4A1 ILE 108 HA 0.23 0.29 1.04 -0.75 4.18 4.99 2oq4A1 ILE 108 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 2oq4A1 ILE 108 HG12 0.04 0.01 -0.35 -0.04 1.49 1.15 2oq4A1 ILE 108 HG13 0.09 -0.08 -0.62 -0.04 1.21 0.56 2oq4A1 ILE 108 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 2oq4A1 ILE 108 HD13 -0.27 0.01 -0.21 -0.04 0.88 0.37 2oq4A1 GLU 109 H 0.29 0.45 0.16 -0.55 8.60 8.95 2oq4A1 GLU 109 HA 0.10 0.16 0.87 -0.75 4.29 4.65 2oq4A1 GLU 109 HB2 0.13 -0.07 -0.19 -0.04 2.09 1.91 2oq4A1 GLU 109 HB3 0.08 -0.03 -0.09 -0.04 1.99 1.91 2oq4A1 GLU 109 HG2 0.04 0.10 -0.02 -0.04 2.34 2.41 2oq4A1 GLU 109 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 2oq4A1 MET 110 H 0.01 0.20 0.17 -0.55 8.47 8.30 2oq4A1 MET 110 HA -0.09 0.20 1.00 -0.75 4.52 4.88 2oq4A1 MET 110 HB2 -0.39 -0.01 0.02 -0.04 2.15 1.73 2oq4A1 MET 110 HB3 -0.40 -0.02 0.11 -0.04 2.03 1.68 2oq4A1 MET 110 HG2 -1.80 -0.01 -0.09 -0.04 2.63 0.69 2oq4A1 MET 110 HG3 -0.45 0.05 -0.22 -0.04 2.56 1.89 2oq4A1 MET 110 HE3 -0.25 0.00 -0.10 -0.04 2.10 1.71 2oq4A1 LEU 111 H -0.05 0.76 0.35 -0.55 8.37 8.89 2oq4A1 LEU 111 HA 0.00 0.14 0.98 -0.75 4.35 4.71 2oq4A1 LEU 111 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 2oq4A1 LEU 111 HB3 0.03 0.01 -0.03 -0.04 1.64 1.60 2oq4A1 LEU 111 HG 0.03 -0.01 -0.29 -0.04 1.64 1.33 2oq4A1 LEU 111 HD13 -0.02 -0.03 -0.23 -0.04 0.93 0.61 2oq4A1 LEU 111 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 2oq4A1 ARG 112 H 0.02 0.08 0.16 -0.55 8.46 8.17 2oq4A1 ARG 112 HA 0.02 0.24 0.74 -0.75 4.34 4.59 2oq4A1 ARG 112 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.81 2oq4A1 ARG 112 HB3 0.03 0.12 0.11 -0.04 1.80 2.02 2oq4A1 ARG 112 HG2 0.03 0.06 -0.09 -0.04 1.67 1.63 2oq4A1 ARG 112 HG3 0.02 -0.09 -0.08 -0.04 1.67 1.47 2oq4A1 ARG 112 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 2oq4A1 ARG 112 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.17 2oq4A1 PRO 113 HA 0.04 -0.06 0.54 -0.51 4.44 4.45 2oq4A1 PRO 113 HB2 0.03 0.02 0.11 -0.04 2.28 2.39 2oq4A1 PRO 113 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2oq4A1 PRO 113 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 2oq4A1 PRO 113 HG3 0.04 0.17 0.11 -0.04 2.03 2.31 2oq4A1 PRO 113 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2oq4A1 PRO 113 HD3 0.04 0.27 0.21 -0.04 3.65 4.12 2oq4A1 GLU 114 H 0.04 -0.03 0.11 -0.55 8.60 8.17 2oq4A1 GLU 114 HA 0.02 0.09 0.31 -0.75 4.29 3.97 2oq4A1 GLU 114 HB2 0.02 0.18 -0.03 -0.04 2.09 2.23 2oq4A1 GLU 114 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.89 2oq4A1 GLU 114 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 2oq4A1 GLU 114 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 2oq4A1 GLN 115 H 0.03 0.43 -0.05 -0.55 8.47 8.34 2oq4A1 GLN 115 HA 0.04 0.10 0.49 -0.75 4.36 4.24 2oq4A1 GLN 115 HB2 0.05 0.12 0.12 -0.04 2.15 2.39 2oq4A1 GLN 115 HB3 0.08 -0.04 0.10 -0.04 2.02 2.12 2oq4A1 GLN 115 HG2 0.02 0.04 -0.02 -0.04 2.40 2.40 2oq4A1 GLN 115 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 2oq4A1 GLN 115 HE21 0.01 0.06 0.02 -0.04 6.97 7.03 2oq4A1 GLN 115 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2oq4A1 LEU 116 H 0.05 -0.06 -0.33 -0.55 8.37 7.48 2oq4A1 LEU 116 HA 0.07 0.10 0.37 -0.75 4.35 4.13 2oq4A1 LEU 116 HB2 0.05 -0.07 -0.02 -0.04 1.64 1.57 2oq4A1 LEU 116 HB3 0.07 0.10 0.03 -0.04 1.64 1.80 2oq4A1 LEU 116 HG 0.06 0.01 -0.13 -0.04 1.64 1.54 2oq4A1 LEU 116 HD13 0.13 0.02 -0.10 -0.04 0.93 0.94 2oq4A1 LEU 116 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 2oq4A1 THR 117 H 0.05 0.16 -0.64 -0.55 8.28 7.30 2oq4A1 THR 117 HA 0.04 0.24 0.59 -0.75 4.39 4.50 2oq4A1 THR 117 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2oq4A1 THR 117 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.93 2oq4A1 THR 118 H 0.06 -0.06 -0.19 -0.55 8.28 7.54 2oq4A1 THR 118 HA 0.03 0.27 0.92 -0.75 4.39 4.85 2oq4A1 THR 118 HB 0.03 -0.03 0.02 -0.04 4.32 4.31 2oq4A1 THR 118 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 2oq4A1 HIS 119 H 0.14 0.55 0.22 -0.55 8.41 8.77 2oq4A1 HIS 119 HA -0.05 0.07 0.39 -0.75 4.63 4.29 2oq4A1 HIS 119 HB2 -0.04 0.20 0.15 -0.04 3.26 3.53 2oq4A1 HIS 119 HB3 0.01 -0.17 0.01 -0.04 3.20 3.01 2oq4A1 HIS 119 HD2 -0.01 -0.46 -0.08 -0.04 6.97 6.38 2oq4A1 HIS 119 HE1 -0.66 0.01 -0.10 -0.04 7.75 6.95 2oq4A1 PRO 120 HA 0.01 0.17 0.40 -0.51 4.44 4.51 2oq4A1 PRO 120 HB2 -0.03 -0.08 0.09 -0.04 2.28 2.21 2oq4A1 PRO 120 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2oq4A1 PRO 120 HG2 -0.23 0.03 0.08 -0.04 2.03 1.87 2oq4A1 PRO 120 HG3 -0.13 0.12 0.11 -0.04 2.03 2.08 2oq4A1 PRO 120 HD2 -1.19 0.02 0.19 -0.04 3.68 2.66 2oq4A1 PRO 120 HD3 -0.37 0.17 0.22 -0.04 3.65 3.63 2oq4A1 PHE 121 H 0.46 0.05 -0.15 -0.55 8.34 8.14 2oq4A1 PHE 121 HA 0.12 0.15 0.53 -0.75 4.62 4.66 2oq4A1 PHE 121 HB2 0.25 -0.01 0.04 -0.04 3.15 3.38 2oq4A1 PHE 121 HB3 0.36 -0.03 -0.01 -0.04 3.06 3.34 2oq4A1 PHE 121 HD2 0.17 0.02 -0.09 -0.04 7.28 7.34 2oq4A1 PHE 121 HE2 0.09 -0.04 0.01 -0.04 7.38 7.40 2oq4A1 PHE 121 HZ 0.14 -0.04 0.06 -0.04 7.32 7.44 2oq4A1 LEU 122 H 0.39 -0.04 -0.24 -0.55 8.37 7.94 2oq4A1 LEU 122 HA 0.07 0.05 0.24 -0.75 4.35 3.96 2oq4A1 LEU 122 HB2 0.15 -0.02 -0.10 -0.04 1.64 1.63 2oq4A1 LEU 122 HB3 0.09 0.17 -0.14 -0.04 1.64 1.72 2oq4A1 LEU 122 HG 0.16 -0.17 -0.06 -0.04 1.64 1.54 2oq4A1 LEU 122 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 2oq4A1 LEU 122 HD23 0.18 0.01 -0.12 -0.04 0.89 0.92 2oq4A1 GLN 123 H 0.08 0.48 -0.56 -0.55 8.47 7.93 2oq4A1 GLN 123 HA 0.02 0.05 0.19 -0.75 4.36 3.87 2oq4A1 GLN 123 HB2 0.04 0.13 -0.24 -0.04 2.15 2.04 2oq4A1 GLN 123 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.92 2oq4A1 GLN 123 HG2 0.01 -0.06 -0.10 -0.04 2.40 2.20 2oq4A1 GLN 123 HG3 0.02 0.03 0.00 -0.04 2.39 2.40 2oq4A1 GLN 123 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 2oq4A1 GLN 123 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2oq4A1 ARG 124 H -0.03 0.14 -0.34 -0.55 8.46 7.68 2oq4A1 ARG 124 HA -0.02 0.06 0.41 -0.75 4.34 4.03 2oq4A1 ARG 124 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 2oq4A1 ARG 124 HB3 -0.18 -0.02 0.13 -0.04 1.80 1.69 2oq4A1 ARG 124 HG2 -0.01 -0.12 -0.04 -0.04 1.67 1.45 2oq4A1 ARG 124 HG3 -0.04 -0.02 -0.23 -0.04 1.67 1.34 2oq4A1 ARG 124 HD2 0.01 0.08 0.01 -0.04 3.22 3.27 2oq4A1 ARG 124 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.15 2oq4A1 VAL 125 H -0.30 0.28 -0.08 -0.55 8.24 7.59 2oq4A1 VAL 125 HA -0.17 -0.08 -0.01 -0.75 4.13 3.11 2oq4A1 VAL 125 HB -0.17 -0.02 0.05 -0.04 2.12 1.95 2oq4A1 VAL 125 HG13 -0.68 0.01 0.02 -0.04 0.97 0.28 2oq4A1 VAL 125 HG23 -0.09 0.06 -0.11 -0.04 0.95 0.77 2oq4A1 GLY 126 H -0.09 0.46 0.09 -0.55 8.43 8.34 2oq4A1 GLY 126 HA2 -0.02 0.12 0.66 -0.51 4.01 4.26 2oq4A1 GLY 126 HA3 -0.07 0.17 0.11 -0.51 4.01 3.71 2oq4A1 PRO 127 HA -0.07 0.00 0.39 -0.51 4.44 4.25 2oq4A1 PRO 127 HB2 -0.13 0.03 -0.02 -0.04 2.28 2.11 2oq4A1 PRO 127 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.95 2oq4A1 PRO 127 HG2 -0.04 0.00 0.06 -0.04 2.03 2.01 2oq4A1 PRO 127 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2oq4A1 PRO 127 HD2 -0.10 0.28 0.21 -0.04 3.68 4.03 2oq4A1 PRO 127 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 2oq4A1 ASP 128 H -0.07 0.12 0.17 -0.55 8.40 8.07 2oq4A1 ASP 128 HA -0.10 0.21 0.83 -0.75 4.63 4.82 2oq4A1 ASP 128 HB2 -0.06 0.10 0.08 -0.04 2.71 2.79 2oq4A1 ASP 128 HB3 -0.07 -0.08 0.13 -0.04 2.70 2.64 2oq4A1 VAL 129 H -0.11 0.44 0.23 -0.55 8.24 8.24 2oq4A1 VAL 129 HA -0.10 0.12 0.37 -0.75 4.13 3.77 2oq4A1 VAL 129 HB -0.06 0.11 0.13 -0.04 2.12 2.26 2oq4A1 VAL 129 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.79 2oq4A1 VAL 129 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 2oq4A1 LEU 130 H -0.10 -0.03 -0.25 -0.55 8.37 7.45 2oq4A1 LEU 130 HA -0.10 0.16 0.46 -0.75 4.35 4.12 2oq4A1 LEU 130 HB2 -0.16 -0.08 -0.03 -0.04 1.64 1.33 2oq4A1 LEU 130 HB3 -0.26 0.04 0.02 -0.04 1.64 1.40 2oq4A1 LEU 130 HG -0.14 -0.07 -0.09 -0.04 1.64 1.30 2oq4A1 LEU 130 HD13 -0.31 -0.03 -0.15 -0.04 0.93 0.40 2oq4A1 LEU 130 HD23 -0.29 0.04 -0.07 -0.04 0.89 0.52 2oq4A1 ASP 131 H -0.08 0.22 -0.57 -0.55 8.40 7.42 2oq4A1 ASP 131 HA -0.06 0.05 0.47 -0.75 4.63 4.34 2oq4A1 ASP 131 HB2 -0.06 -0.15 0.16 -0.04 2.71 2.62 2oq4A1 ASP 131 HB3 -0.06 0.24 0.21 -0.04 2.70 3.05 2oq4A1 PRO 132 HA -0.02 0.16 0.41 -0.51 4.44 4.48 2oq4A1 PRO 132 HB2 -0.01 -0.11 0.16 -0.04 2.28 2.27 2oq4A1 PRO 132 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2oq4A1 PRO 132 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 2oq4A1 PRO 132 HG3 -0.02 0.12 0.12 -0.04 2.03 2.22 2oq4A1 PRO 132 HD2 -0.03 0.00 0.23 -0.04 3.68 3.84 2oq4A1 PRO 132 HD3 -0.05 0.27 0.37 -0.04 3.65 4.20 2oq4A1 ASN 133 H -0.02 0.10 -0.01 -0.55 8.53 8.05 2oq4A1 ASN 133 HA -0.01 0.03 0.26 -0.75 4.76 4.28 2oq4A1 ASN 133 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.82 2oq4A1 ASN 133 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 2oq4A1 ASN 133 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2oq4A1 ASN 133 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 2oq4A1 LEU 134 H -0.03 0.22 -1.19 -0.55 8.37 6.82 2oq4A1 LEU 134 HA -0.03 -0.07 0.60 -0.75 4.35 4.09 2oq4A1 LEU 134 HB2 -0.05 -0.17 0.01 -0.04 1.64 1.39 2oq4A1 LEU 134 HB3 -0.05 0.43 0.15 -0.04 1.64 2.13 2oq4A1 LEU 134 HG -0.07 -0.02 -0.26 -0.04 1.64 1.25 2oq4A1 LEU 134 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.76 2oq4A1 LEU 134 HD23 -0.11 -0.02 -0.27 -0.04 0.89 0.44 2oq4A1 THR 135 H -0.03 0.04 0.22 -0.55 8.28 7.97 2oq4A1 THR 135 HA -0.03 0.39 0.96 -0.75 4.39 4.95 2oq4A1 THR 135 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 2oq4A1 THR 135 HG23 -0.01 0.09 -0.08 -0.04 1.22 1.18 2oq4A1 PRO 136 HA -0.17 0.16 0.30 -0.51 4.44 4.22 2oq4A1 PRO 136 HB2 -0.28 -0.02 0.05 -0.04 2.28 1.99 2oq4A1 PRO 136 HB3 -0.76 0.05 -0.01 -0.04 2.02 1.26 2oq4A1 PRO 136 HG2 -0.14 0.05 0.09 -0.04 2.03 1.99 2oq4A1 PRO 136 HG3 -0.23 0.10 0.07 -0.04 2.03 1.93 2oq4A1 PRO 136 HD2 -0.04 0.06 0.22 -0.04 3.68 3.87 2oq4A1 PRO 136 HD3 -0.05 0.30 0.24 -0.04 3.65 4.10 2oq4A1 GLU 137 H -0.06 0.15 -0.20 -0.55 8.60 7.94 2oq4A1 GLU 137 HA -0.02 0.08 0.35 -0.75 4.29 3.95 2oq4A1 GLU 137 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2oq4A1 GLU 137 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.96 2oq4A1 GLU 137 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2oq4A1 GLU 137 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2oq4A1 VAL 138 H -0.02 0.11 -0.18 -0.55 8.24 7.59 2oq4A1 VAL 138 HA 0.01 0.05 0.43 -0.75 4.13 3.86 2oq4A1 VAL 138 HB -0.02 0.09 0.19 -0.04 2.12 2.33 2oq4A1 VAL 138 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2oq4A1 VAL 138 HG23 -0.01 0.01 0.13 -0.04 0.95 1.03 2oq4A1 VAL 139 H -0.04 0.59 -0.05 -0.55 8.24 8.19 2oq4A1 VAL 139 HA -0.01 0.03 0.32 -0.75 4.13 3.71 2oq4A1 VAL 139 HB -0.07 0.06 0.04 -0.04 2.12 2.12 2oq4A1 VAL 139 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 2oq4A1 VAL 139 HG23 -0.09 0.08 -0.13 -0.04 0.95 0.78 2oq4A1 LYS 140 H -0.02 0.62 -0.36 -0.55 8.42 8.10 2oq4A1 LYS 140 HA 0.03 -0.00 0.40 -0.75 4.32 3.99 2oq4A1 LYS 140 HB2 -0.03 0.07 0.03 -0.04 1.87 1.90 2oq4A1 LYS 140 HB3 0.00 0.17 0.18 -0.04 1.79 2.10 2oq4A1 LYS 140 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.26 2oq4A1 LYS 140 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.30 2oq4A1 LYS 140 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.56 2oq4A1 LYS 140 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 2oq4A1 LYS 140 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 2oq4A1 LYS 140 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2oq4A1 GLU 141 H 0.03 0.57 -0.05 -0.55 8.60 8.60 2oq4A1 GLU 141 HA 0.05 -0.01 0.43 -0.75 4.29 4.01 2oq4A1 GLU 141 HB2 0.05 0.12 0.18 -0.04 2.09 2.39 2oq4A1 GLU 141 HB3 0.04 -0.08 0.04 -0.04 1.99 1.95 2oq4A1 GLU 141 HG2 0.02 -0.08 0.04 -0.04 2.34 2.28 2oq4A1 GLU 141 HG3 0.02 0.43 0.16 -0.04 2.34 2.91 2oq4A1 ARG 142 H 0.10 0.60 -0.07 -0.55 8.46 8.54 2oq4A1 ARG 142 HA 0.23 -0.04 0.43 -0.75 4.34 4.20 2oq4A1 ARG 142 HB2 0.13 0.01 0.08 -0.04 1.90 2.08 2oq4A1 ARG 142 HB3 0.22 0.15 0.09 -0.04 1.80 2.22 2oq4A1 ARG 142 HG2 0.47 -0.03 -0.06 -0.04 1.67 2.00 2oq4A1 ARG 142 HG3 0.38 -0.07 0.06 -0.04 1.67 2.00 2oq4A1 ARG 142 HD2 0.03 -0.09 0.02 -0.04 3.22 3.14 2oq4A1 ARG 142 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 2oq4A1 LEU 143 H 0.17 0.47 -0.29 -0.55 8.37 8.18 2oq4A1 LEU 143 HA 0.12 -0.01 0.29 -0.75 4.35 4.00 2oq4A1 LEU 143 HB2 0.10 0.17 0.14 -0.04 1.64 2.01 2oq4A1 LEU 143 HB3 0.11 -0.08 -0.09 -0.04 1.64 1.54 2oq4A1 LEU 143 HG 0.20 0.10 -0.03 -0.04 1.64 1.87 2oq4A1 LEU 143 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2oq4A1 LEU 143 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2oq4A1 LEU 144 H 0.10 0.32 -0.32 -0.55 8.37 7.93 2oq4A1 LEU 144 HA 0.07 0.04 0.62 -0.75 4.35 4.32 2oq4A1 LEU 144 HB2 0.05 0.08 0.09 -0.04 1.64 1.83 2oq4A1 LEU 144 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 2oq4A1 LEU 144 HG 0.06 0.05 -0.04 -0.04 1.64 1.66 2oq4A1 LEU 144 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2oq4A1 LEU 144 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 2oq4A1 SER 145 H 0.11 0.40 -0.12 -0.55 8.46 8.31 2oq4A1 SER 145 HA 0.02 0.02 0.37 -0.75 4.49 4.15 2oq4A1 SER 145 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 2oq4A1 SER 145 HB3 0.10 0.09 0.14 -0.04 3.93 4.22 2oq4A1 PRO 146 HA -0.05 0.11 0.52 -0.51 4.44 4.51 2oq4A1 PRO 146 HB2 -0.07 0.03 0.04 -0.04 2.28 2.25 2oq4A1 PRO 146 HB3 -0.04 0.03 0.14 -0.04 2.02 2.11 2oq4A1 PRO 146 HG2 -0.07 0.02 0.10 -0.04 2.03 2.04 2oq4A1 PRO 146 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 2oq4A1 PRO 146 HD2 -0.02 0.08 0.25 -0.04 3.68 3.95 2oq4A1 PRO 146 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 2oq4A1 ARG 147 H -0.25 0.10 -0.32 -0.55 8.46 7.44 2oq4A1 ARG 147 HA -0.30 0.09 0.41 -0.75 4.34 3.79 2oq4A1 ARG 147 HB2 -0.37 -0.04 0.05 -0.04 1.90 1.51 2oq4A1 ARG 147 HB3 -1.01 0.05 -0.01 -0.04 1.80 0.79 2oq4A1 ARG 147 HG2 -1.25 0.02 -0.10 -0.04 1.67 0.30 2oq4A1 ARG 147 HG3 -0.35 -0.03 0.05 -0.04 1.67 1.29 2oq4A1 ARG 147 HD2 -0.17 -0.03 -0.00 -0.04 3.22 2.97 2oq4A1 ARG 147 HD3 -0.30 0.04 -0.03 -0.04 3.22 2.89 2oq4A1 PHE 148 H -0.20 0.25 -0.29 -0.55 8.34 7.54 2oq4A1 PHE 148 HA -0.06 0.15 0.87 -0.75 4.62 4.82 2oq4A1 PHE 148 HB2 -0.08 0.25 -0.02 -0.04 3.15 3.26 2oq4A1 PHE 148 HB3 -0.23 -0.09 0.04 -0.04 3.06 2.73 2oq4A1 PHE 148 HD2 0.02 0.20 -0.06 -0.04 7.28 7.39 2oq4A1 PHE 148 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.32 2oq4A1 PHE 148 HZ 0.11 0.13 -0.08 -0.04 7.32 7.43 2oq4A1 ARG 149 H 0.01 0.43 -0.01 -0.55 8.46 8.34 2oq4A1 ARG 149 HA 0.05 0.13 0.43 -0.75 4.34 4.20 2oq4A1 ASN 150 H -0.02 0.16 -0.46 -0.55 8.53 7.66 2oq4A1 ASN 150 HA -0.05 0.12 0.83 -0.75 4.76 4.91 2oq4A1 ASN 150 HB2 -0.03 -0.01 -0.02 -0.04 2.88 2.78 2oq4A1 ASN 150 HB3 -0.03 0.05 0.05 -0.04 2.79 2.81 2oq4A1 ASN 150 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.96 2oq4A1 ASN 150 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 2oq4A1 ARG 151 H -0.05 0.55 -0.22 -0.55 8.46 8.19 2oq4A1 ARG 151 HA -0.06 0.11 1.00 -0.75 4.34 4.63 2oq4A1 ARG 151 HB2 0.01 0.16 0.13 -0.04 1.90 2.16 2oq4A1 ARG 151 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.71 2oq4A1 ARG 151 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.56 2oq4A1 ARG 151 HG3 0.02 -0.02 -0.25 -0.04 1.67 1.38 2oq4A1 ARG 151 HD2 0.06 0.02 -0.00 -0.04 3.22 3.26 2oq4A1 ARG 151 HD3 0.18 0.05 0.04 -0.04 3.22 3.45 2oq4A1 GLN 152 H -0.11 0.09 0.16 -0.55 8.47 8.07 2oq4A1 GLN 152 HA -0.39 0.61 0.69 -0.75 4.36 4.51 2oq4A1 GLN 152 HB2 -0.11 -0.16 0.14 -0.04 2.15 1.98 2oq4A1 GLN 152 HB3 -0.17 0.15 0.18 -0.04 2.02 2.15 2oq4A1 GLN 152 HG2 -0.17 0.13 -0.12 -0.04 2.40 2.20 2oq4A1 GLN 152 HG3 -0.12 -0.04 0.07 -0.04 2.39 2.26 2oq4A1 GLN 152 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.82 2oq4A1 GLN 152 HE22 -0.10 0.04 -0.00 -0.04 7.69 7.59 2oq4A1 PHE 153 H -0.47 0.34 0.17 -0.55 8.34 7.84 2oq4A1 PHE 153 HA -0.05 0.05 0.40 -0.75 4.62 4.27 2oq4A1 PHE 153 HB2 0.03 -0.00 0.04 -0.04 3.15 3.18 2oq4A1 PHE 153 HB3 0.03 0.02 -0.01 -0.04 3.06 3.07 2oq4A1 PHE 153 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 2oq4A1 PHE 153 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.25 2oq4A1 PHE 153 HZ -0.00 0.06 -0.34 -0.04 7.32 7.00 2oq4A1 ALA 154 H 0.00 0.45 0.02 -0.55 8.40 8.33 2oq4A1 ALA 154 HA -0.00 0.04 0.28 -0.75 4.34 3.90 2oq4A1 ALA 154 HB3 -0.18 -0.04 0.03 -0.04 1.41 1.18 2oq4A1 GLY 155 H -0.01 0.18 -0.48 -0.55 8.43 7.57 2oq4A1 GLY 155 HA2 0.02 0.15 0.74 -0.51 4.01 4.41 2oq4A1 GLY 155 HA3 -0.00 0.01 0.25 -0.51 4.01 3.76 2oq4A1 LEU 156 H 0.03 0.55 0.12 -0.55 8.37 8.52 2oq4A1 LEU 156 HA 0.01 0.02 0.46 -0.75 4.35 4.08 2oq4A1 LEU 156 HB2 -0.05 0.04 -0.03 -0.04 1.64 1.56 2oq4A1 LEU 156 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 2oq4A1 LEU 156 HG -0.87 -0.00 -0.21 -0.04 1.64 0.52 2oq4A1 LEU 156 HD13 -0.52 -0.00 0.01 -0.04 0.93 0.37 2oq4A1 LEU 156 HD23 -0.38 0.02 -0.09 -0.04 0.89 0.41 2oq4A1 LEU 157 H 0.12 0.66 -0.05 -0.55 8.37 8.56 2oq4A1 LEU 157 HA 0.22 0.08 0.30 -0.75 4.35 4.20 2oq4A1 LEU 157 HB2 0.14 0.22 0.01 -0.04 1.64 1.96 2oq4A1 LEU 157 HB3 0.10 -0.05 -0.00 -0.04 1.64 1.65 2oq4A1 LEU 157 HG 0.11 0.02 -0.02 -0.04 1.64 1.70 2oq4A1 LEU 157 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.89 2oq4A1 LEU 157 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2oq4A1 LEU 158 H 0.10 0.15 -1.02 -0.55 8.37 7.06 2oq4A1 LEU 158 HA 0.07 0.17 0.78 -0.75 4.35 4.61 2oq4A1 LEU 158 HB2 0.07 0.18 0.05 -0.04 1.64 1.89 2oq4A1 LEU 158 HB3 0.07 -0.10 0.02 -0.04 1.64 1.59 2oq4A1 LEU 158 HG 0.08 0.12 -0.18 -0.04 1.64 1.62 2oq4A1 LEU 158 HD13 0.07 -0.02 0.01 -0.04 0.93 0.94 2oq4A1 LEU 158 HD23 0.07 0.00 -0.27 -0.04 0.89 0.65 2oq4A1 ASP 159 H 0.10 0.25 0.08 -0.55 8.40 8.27 2oq4A1 ASP 159 HA 0.09 -0.04 0.53 -0.75 4.63 4.45 2oq4A1 ASP 159 HB2 0.08 0.10 0.17 -0.04 2.71 3.01 2oq4A1 ASP 159 HB3 0.10 0.09 0.28 -0.04 2.70 3.13 2oq4A1 GLN 160 H 0.09 0.16 0.28 -0.55 8.47 8.45 2oq4A1 GLN 160 HA 0.00 0.26 0.29 -0.75 4.36 4.16 2oq4A1 GLN 160 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 2oq4A1 GLN 160 HB3 -0.10 -0.02 0.09 -0.04 2.02 1.94 2oq4A1 GLN 160 HG2 0.21 0.08 0.21 -0.04 2.40 2.86 2oq4A1 GLN 160 HG3 0.52 -0.09 0.12 -0.04 2.39 2.91 2oq4A1 GLN 160 HE21 0.05 -0.46 0.36 -0.04 6.97 6.87 2oq4A1 GLN 160 HE22 0.08 0.02 0.24 -0.04 7.69 8.00 2oq4A1 ALA 161 H 0.05 0.01 -0.37 -0.55 8.40 7.53 2oq4A1 ALA 161 HA 0.00 0.28 0.22 -0.75 4.34 4.09 2oq4A1 ALA 161 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.46 2oq4A1 PHE 162 H 0.08 0.33 -0.38 -0.55 8.34 7.81 2oq4A1 PHE 162 HA -0.56 0.09 0.62 -0.75 4.62 4.02 2oq4A1 PHE 162 HB2 -0.68 -0.08 0.02 -0.04 3.15 2.36 2oq4A1 PHE 162 HB3 -0.23 0.26 0.17 -0.04 3.06 3.23 2oq4A1 PHE 162 HD2 -0.59 0.11 -0.10 -0.04 7.28 6.66 2oq4A1 PHE 162 HE2 -0.13 -0.04 -0.18 -0.04 7.38 6.99 2oq4A1 PHE 162 HZ -0.11 -0.02 -0.13 -0.04 7.32 7.02 2oq4A1 LEU 163 H -0.16 0.37 0.02 -0.55 8.37 8.05 2oq4A1 LEU 163 HA -0.35 0.26 0.55 -0.75 4.35 4.06 2oq4A1 LEU 163 HB2 -0.50 -0.06 -0.07 -0.04 1.64 0.97 2oq4A1 LEU 163 HB3 -0.37 -0.04 -0.09 -0.04 1.64 1.10 2oq4A1 LEU 163 HG -2.59 -0.01 -0.50 -0.04 1.64 -1.50 2oq4A1 LEU 163 HD13 -0.47 -0.01 -0.13 -0.04 0.93 0.28 2oq4A1 LEU 163 HD23 -0.46 0.02 -0.05 -0.04 0.89 0.36 2oq4A1 ALA 164 H -0.15 0.81 0.15 -0.55 8.40 8.66 2oq4A1 ALA 164 HA -0.03 0.04 0.84 -0.75 4.34 4.43 2oq4A1 ALA 164 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 2oq4A1 GLY 165 H 0.01 0.19 0.27 -0.55 8.43 8.35 2oq4A1 GLY 165 HA2 -0.03 -0.21 0.40 -0.51 4.01 3.66 2oq4A1 GLY 165 HA3 -0.06 0.21 0.90 -0.51 4.01 4.55 2oq4A1 LEU 166 H -0.04 0.28 -0.08 -0.55 8.37 7.98 2oq4A1 LEU 166 HA -0.10 0.03 0.81 -0.75 4.35 4.33 2oq4A1 LEU 166 HB2 -0.02 0.12 0.03 -0.04 1.64 1.73 2oq4A1 LEU 166 HB3 -0.03 0.12 0.02 -0.04 1.64 1.71 2oq4A1 LEU 166 HG -0.09 -0.06 -0.20 -0.04 1.64 1.25 2oq4A1 LEU 166 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 2oq4A1 LEU 166 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 2oq4A1 GLY 167 H -0.22 -0.00 0.15 -0.55 8.43 7.82 2oq4A1 GLY 167 HA2 -0.01 0.33 0.89 -0.51 4.01 4.71 2oq4A1 GLY 167 HA3 -0.09 -0.05 0.33 -0.51 4.01 3.70 2oq4A1 ASN 168 H 0.02 0.20 0.17 -0.55 8.53 8.37 2oq4A1 ASN 168 HA 0.07 0.24 0.51 -0.75 4.76 4.83 2oq4A1 ASN 168 HB2 0.14 0.09 0.16 -0.04 2.88 3.23 2oq4A1 ASN 168 HB3 0.20 -0.06 0.18 -0.04 2.79 3.07 2oq4A1 ASN 168 HD21 0.29 0.69 0.12 -0.04 7.03 8.09 2oq4A1 ASN 168 HD22 0.30 -0.09 0.06 -0.04 7.74 7.97 2oq4A1 TYR 169 H -0.14 0.17 0.07 -0.55 8.29 7.84 2oq4A1 TYR 169 HA -0.98 0.05 0.42 -0.75 4.56 3.29 2oq4A1 TYR 169 HB2 -1.95 0.02 0.08 -0.04 3.06 1.18 2oq4A1 TYR 169 HB3 -1.26 0.05 0.14 -0.04 2.98 1.86 2oq4A1 TYR 169 HD2 0.04 -0.00 -0.26 -0.04 7.15 6.88 2oq4A1 TYR 169 HE2 0.09 0.01 -0.06 -0.04 6.85 6.86 2oq4A1 LEU 170 H -0.80 0.02 -0.43 -0.55 8.37 6.62 2oq4A1 LEU 170 HA -0.01 0.07 0.45 -0.75 4.35 4.11 2oq4A1 LEU 170 HB2 -0.38 -0.19 0.10 -0.04 1.64 1.12 2oq4A1 LEU 170 HB3 -0.12 0.14 0.01 -0.04 1.64 1.63 2oq4A1 LEU 170 HG -0.96 -0.09 0.02 -0.04 1.64 0.57 2oq4A1 LEU 170 HD13 -0.12 0.03 0.11 -0.04 0.93 0.90 2oq4A1 LEU 170 HD23 0.16 0.02 -0.05 -0.04 0.89 0.98 2oq4A1 ARG 171 H -0.07 0.15 -0.46 -0.55 8.46 7.53 2oq4A1 ARG 171 HA 0.09 0.05 0.35 -0.75 4.34 4.08 2oq4A1 ARG 171 HB2 0.08 0.17 0.06 -0.04 1.90 2.17 2oq4A1 ARG 171 HB3 0.15 0.14 0.32 -0.04 1.80 2.37 2oq4A1 ARG 171 HG2 0.33 -0.09 -0.32 -0.04 1.67 1.55 2oq4A1 ARG 171 HG3 0.17 -0.02 -0.12 -0.04 1.67 1.65 2oq4A1 ARG 171 HD2 0.12 0.01 -0.01 -0.04 3.22 3.29 2oq4A1 ARG 171 HD3 0.12 0.04 -0.11 -0.04 3.22 3.23 2oq4A1 VAL 172 H 0.14 0.48 0.05 -0.55 8.24 8.36 2oq4A1 VAL 172 HA 0.16 0.06 0.39 -0.75 4.13 3.99 2oq4A1 VAL 172 HB -0.01 0.25 0.08 -0.04 2.12 2.40 2oq4A1 VAL 172 HG13 0.24 0.02 0.09 -0.04 0.97 1.28 2oq4A1 VAL 172 HG23 0.18 0.01 -0.00 -0.04 0.95 1.09 2oq4A1 GLU 173 H 0.14 0.48 -0.16 -0.55 8.60 8.51 2oq4A1 GLU 173 HA 0.23 -0.04 0.34 -0.75 4.29 4.06 2oq4A1 GLU 173 HB2 0.25 0.26 0.20 -0.04 2.09 2.76 2oq4A1 GLU 173 HB3 0.25 0.08 0.03 -0.04 1.99 2.31 2oq4A1 GLU 173 HG2 0.31 0.04 0.00 -0.04 2.34 2.66 2oq4A1 GLU 173 HG3 0.23 0.05 -0.01 -0.04 2.34 2.57 2oq4A1 ILE 174 H 0.16 0.61 -0.19 -0.55 8.25 8.28 2oq4A1 ILE 174 HA 0.17 0.02 0.38 -0.75 4.18 4.00 2oq4A1 ILE 174 HB 0.09 0.06 0.07 -0.04 1.89 2.07 2oq4A1 ILE 174 HG12 0.11 -0.02 -0.02 -0.04 1.49 1.51 2oq4A1 ILE 174 HG13 0.11 0.27 0.19 -0.04 1.21 1.73 2oq4A1 ILE 174 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 2oq4A1 ILE 174 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.77 2oq4A1 LEU 175 H 0.19 0.45 -0.18 -0.55 8.37 8.29 2oq4A1 LEU 175 HA 0.10 0.01 0.38 -0.75 4.35 4.09 2oq4A1 LEU 175 HB2 0.28 0.16 0.09 -0.04 1.64 2.13 2oq4A1 LEU 175 HB3 0.29 0.29 -0.10 -0.04 1.64 2.07 2oq4A1 LEU 175 HG 0.24 -0.00 -0.32 -0.04 1.64 1.51 2oq4A1 LEU 175 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 2oq4A1 LEU 175 HD23 0.30 -0.03 -0.28 -0.04 0.89 0.83 2oq4A1 TRP 176 H 0.38 0.51 -0.18 -0.55 7.97 8.13 2oq4A1 TRP 176 HA 0.11 0.02 0.52 -0.75 4.62 4.51 2oq4A1 TRP 176 HB2 0.09 0.00 0.05 -0.04 3.23 3.33 2oq4A1 TRP 176 HB3 0.08 0.07 0.06 -0.04 3.23 3.40 2oq4A1 TRP 176 HD1 0.07 -0.14 -0.01 -0.04 7.22 7.09 2oq4A1 TRP 176 HE1 0.02 -0.15 0.00 -0.04 10.20 10.03 2oq4A1 TRP 176 HE3 0.06 0.14 -0.33 -0.04 7.59 7.42 2oq4A1 TRP 176 HZ2 0.02 -0.23 0.03 -0.04 7.44 7.22 2oq4A1 TRP 176 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.10 2oq4A1 TRP 176 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 2oq4A1 GLN 177 H 0.31 0.38 -0.39 -0.55 8.47 8.22 2oq4A1 GLN 177 HA 0.06 -0.01 0.37 -0.75 4.36 4.02 2oq4A1 GLN 177 HB2 0.27 0.08 0.17 -0.04 2.15 2.63 2oq4A1 GLN 177 HB3 0.12 0.20 0.18 -0.04 2.02 2.47 2oq4A1 GLN 177 HG2 0.12 -0.07 0.02 -0.04 2.40 2.42 2oq4A1 GLN 177 HG3 0.05 -0.01 -0.11 -0.04 2.39 2.28 2oq4A1 GLN 177 HE21 0.12 -0.01 0.03 -0.04 6.97 7.07 2oq4A1 GLN 177 HE22 0.01 -0.00 0.06 -0.04 7.69 7.72 2oq4A1 VAL 178 H -0.00 0.31 -0.28 -0.55 8.24 7.71 2oq4A1 VAL 178 HA -0.09 0.19 0.87 -0.75 4.13 4.35 2oq4A1 VAL 178 HB -0.03 -0.05 0.16 -0.04 2.12 2.16 2oq4A1 VAL 178 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 2oq4A1 VAL 178 HG23 -0.01 0.07 -0.01 -0.04 0.95 0.96 2oq4A1 GLY 179 H -0.26 0.33 -0.51 -0.55 8.43 7.45 2oq4A1 GLY 179 HA2 -0.22 0.02 0.34 -0.51 4.01 3.64 2oq4A1 GLY 179 HA3 -0.12 0.01 0.44 -0.51 4.01 3.83 2oq4A1 LEU 180 H 0.05 0.83 0.08 -0.55 8.37 8.78 2oq4A1 LEU 180 HA 0.14 0.16 1.03 -0.75 4.35 4.93 2oq4A1 LEU 180 HB2 0.14 -0.05 0.01 -0.04 1.64 1.69 2oq4A1 LEU 180 HB3 0.26 0.00 0.09 -0.04 1.64 1.95 2oq4A1 LEU 180 HG 0.02 0.20 -0.27 -0.04 1.64 1.55 2oq4A1 LEU 180 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.88 2oq4A1 LEU 180 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 2oq4A1 THR 181 H 0.24 0.19 0.11 -0.55 8.28 8.27 2oq4A1 THR 181 HA 0.25 0.21 0.65 -0.75 4.39 4.75 2oq4A1 THR 181 HB -0.12 -0.10 0.08 -0.04 4.32 4.13 2oq4A1 THR 181 HG23 0.08 0.01 -0.26 -0.04 1.22 1.01 2oq4A1 GLY 182 H -0.25 0.19 0.06 -0.55 8.43 7.88 2oq4A1 GLY 182 HA2 0.08 0.16 0.48 -0.51 4.01 4.22 2oq4A1 GLY 182 HA3 -0.25 0.05 0.33 -0.51 4.01 3.63 2oq4A1 ASN 183 H -0.11 0.07 -0.42 -0.55 8.53 7.52 2oq4A1 ASN 183 HA -0.17 0.20 0.86 -0.75 4.76 4.89 2oq4A1 ASN 183 HB2 -0.18 0.06 0.16 -0.04 2.88 2.88 2oq4A1 ASN 183 HB3 -0.19 -0.03 0.01 -0.04 2.79 2.54 2oq4A1 ASN 183 HD21 -0.18 -0.00 -0.04 -0.04 7.03 6.76 2oq4A1 ASN 183 HD22 -0.19 0.03 -0.00 -0.04 7.74 7.54 2oq4A1 HIS 184 H -0.03 0.08 -0.26 -0.55 8.41 7.65 2oq4A1 HIS 184 HA -0.15 0.21 0.77 -0.75 4.63 4.71 2oq4A1 HIS 184 HB2 0.06 -0.01 0.06 -0.04 3.26 3.34 2oq4A1 HIS 184 HB3 -0.09 0.09 0.05 -0.04 3.20 3.20 2oq4A1 HIS 184 HD2 0.09 -0.11 0.05 -0.04 6.97 6.95 2oq4A1 HIS 184 HE1 0.03 -0.04 0.03 -0.04 7.75 7.73 2oq4A1 LYS 185 H -0.08 0.34 0.17 -0.55 8.42 8.29 2oq4A1 LYS 185 HA -0.70 0.29 0.69 -0.75 4.32 3.85 2oq4A1 LYS 185 HB2 -0.11 -0.09 0.01 -0.04 1.87 1.64 2oq4A1 LYS 185 HB3 -0.13 0.19 0.03 -0.04 1.79 1.84 2oq4A1 LYS 185 HG2 -0.23 0.03 -0.80 -0.04 1.46 0.42 2oq4A1 LYS 185 HG3 -0.20 -0.02 -0.56 -0.04 1.46 0.64 2oq4A1 LYS 185 HD2 -0.09 -0.03 -0.14 -0.04 1.69 1.39 2oq4A1 LYS 185 HD3 -0.09 -0.06 -0.29 -0.04 1.68 1.20 2oq4A1 LYS 185 HE2 -0.10 -0.11 -0.28 -0.04 2.99 2.46 2oq4A1 LYS 185 HE3 -0.11 -0.05 -0.14 -0.04 2.99 2.65 2oq4A1 ALA 186 H -0.05 0.32 0.12 -0.55 8.40 8.24 2oq4A1 ALA 186 HA 0.34 -0.03 0.22 -0.75 4.34 4.11 2oq4A1 ALA 186 HB3 0.15 -0.00 0.00 -0.04 1.41 1.52 2oq4A1 LYS 187 H 0.01 0.33 -0.25 -0.55 8.42 7.95 2oq4A1 LYS 187 HA 0.03 0.05 0.42 -0.75 4.32 4.07 2oq4A1 LYS 187 HB2 0.01 -0.05 0.05 -0.04 1.87 1.83 2oq4A1 LYS 187 HB3 0.00 0.05 0.05 -0.04 1.79 1.85 2oq4A1 LYS 187 HG2 -0.03 0.05 0.00 -0.04 1.46 1.44 2oq4A1 LYS 187 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 2oq4A1 LYS 187 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2oq4A1 LYS 187 HD3 -0.02 0.00 -0.13 -0.04 1.68 1.50 2oq4A1 LYS 187 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2oq4A1 LYS 187 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2oq4A1 ASP 188 H 0.01 0.47 -0.19 -0.55 8.40 8.15 2oq4A1 ASP 188 HA 0.04 0.10 0.77 -0.75 4.63 4.79 2oq4A1 ASP 188 HB2 0.21 -0.09 0.32 -0.04 2.71 3.11 2oq4A1 ASP 188 HB3 0.09 -0.02 0.13 -0.04 2.70 2.86 2oq4A1 LEU 189 H 0.03 0.48 -0.13 -0.55 8.37 8.21 2oq4A1 LEU 189 HA -0.02 0.01 0.58 -0.75 4.35 4.17 2oq4A1 LEU 189 HB2 0.06 0.29 -0.13 -0.04 1.64 1.82 2oq4A1 LEU 189 HB3 0.03 -0.10 -0.06 -0.04 1.64 1.47 2oq4A1 LEU 189 HG 0.10 0.17 -0.45 -0.04 1.64 1.42 2oq4A1 LEU 189 HD13 0.23 -0.02 -0.19 -0.04 0.93 0.90 2oq4A1 LEU 189 HD23 -0.07 -0.04 0.05 -0.04 0.89 0.79 2oq4A1 ASN 190 H -0.00 0.08 0.18 -0.55 8.53 8.25 2oq4A1 ASN 190 HA 0.01 0.24 0.73 -0.75 4.76 4.99 2oq4A1 ASN 190 HB2 0.01 -0.02 0.18 -0.04 2.88 3.01 2oq4A1 ASN 190 HB3 0.01 0.12 0.11 -0.04 2.79 2.98 2oq4A1 ASN 190 HD21 -0.00 0.09 0.05 -0.04 7.03 7.12 2oq4A1 ASN 190 HD22 0.00 0.09 0.06 -0.04 7.74 7.85 2oq4A1 ALA 191 H 0.01 0.21 0.19 -0.55 8.40 8.26 2oq4A1 ALA 191 HA 0.02 0.13 0.42 -0.75 4.34 4.16 2oq4A1 ALA 191 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 2oq4A1 ALA 192 H 0.01 0.06 -0.26 -0.55 8.40 7.66 2oq4A1 ALA 192 HA 0.01 0.15 0.58 -0.75 4.34 4.33 2oq4A1 ALA 192 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2oq4A1 GLN 193 H 0.00 0.15 -0.10 -0.55 8.47 7.97 2oq4A1 GLN 193 HA -0.01 0.18 0.69 -0.75 4.36 4.47 2oq4A1 GLN 193 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 2oq4A1 GLN 193 HB3 -0.02 0.09 0.09 -0.04 2.02 2.13 2oq4A1 GLN 193 HG2 -0.02 0.14 0.04 -0.04 2.40 2.52 2oq4A1 GLN 193 HG3 -0.01 -0.15 0.03 -0.04 2.39 2.23 2oq4A1 GLN 193 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 2oq4A1 GLN 193 HE22 -0.01 0.09 0.04 -0.04 7.69 7.77 2oq4A1 LEU 194 H 0.02 0.33 -0.17 -0.55 8.37 8.00 2oq4A1 LEU 194 HA 0.01 0.11 0.44 -0.75 4.35 4.16 2oq4A1 LEU 194 HB2 0.04 0.10 -0.03 -0.04 1.64 1.71 2oq4A1 LEU 194 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2oq4A1 LEU 194 HG 0.03 -0.05 -0.20 -0.04 1.64 1.37 2oq4A1 LEU 194 HD13 0.06 0.04 -0.04 -0.04 0.93 0.96 2oq4A1 LEU 194 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2oq4A1 ASP 195 H 0.03 0.33 -0.17 -0.55 8.40 8.05 2oq4A1 ASP 195 HA 0.05 0.04 0.37 -0.75 4.63 4.34 2oq4A1 ASP 195 HB2 0.05 0.11 0.15 -0.04 2.71 2.98 2oq4A1 ASP 195 HB3 0.06 0.06 0.09 -0.04 2.70 2.87 2oq4A1 ALA 196 H 0.04 0.25 -0.43 -0.55 8.40 7.71 2oq4A1 ALA 196 HA 0.07 0.02 0.41 -0.75 4.34 4.08 2oq4A1 ALA 196 HB3 0.00 0.05 0.15 -0.04 1.41 1.56 2oq4A1 LEU 197 H -0.01 0.65 -0.07 -0.55 8.37 8.39 2oq4A1 LEU 197 HA -0.05 -0.02 0.28 -0.75 4.35 3.80 2oq4A1 LEU 197 HB2 -0.10 0.22 0.19 -0.04 1.64 1.91 2oq4A1 LEU 197 HB3 -0.09 0.08 0.08 -0.04 1.64 1.68 2oq4A1 LEU 197 HG -0.41 -0.03 -0.04 -0.04 1.64 1.11 2oq4A1 LEU 197 HD13 -0.51 -0.00 -0.10 -0.04 0.93 0.27 2oq4A1 LEU 197 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 2oq4A1 ALA 198 H -0.01 0.64 -0.48 -0.55 8.40 8.01 2oq4A1 ALA 198 HA -0.04 -0.01 0.25 -0.75 4.34 3.79 2oq4A1 ALA 198 HB3 -0.09 0.06 0.09 -0.04 1.41 1.43 2oq4A1 HIS 199 H 0.07 0.56 0.01 -0.55 8.41 8.51 2oq4A1 HIS 199 HA 0.00 -0.02 0.50 -0.75 4.63 4.36 2oq4A1 HIS 199 HB2 -0.00 0.13 0.22 -0.04 3.26 3.57 2oq4A1 HIS 199 HB3 0.00 -0.07 0.06 -0.04 3.20 3.14 2oq4A1 HIS 199 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 2oq4A1 HIS 199 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66 2oq4A1 ALA 200 H 0.10 0.64 -0.03 -0.55 8.40 8.56 2oq4A1 ALA 200 HA 0.09 -0.11 0.36 -0.75 4.34 3.93 2oq4A1 ALA 200 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 2oq4A1 LEU 201 H 0.01 0.58 -0.47 -0.55 8.37 7.95 2oq4A1 LEU 201 HA 0.01 -0.06 0.35 -0.75 4.35 3.91 2oq4A1 LEU 201 HB2 -0.03 0.39 0.12 -0.04 1.64 2.09 2oq4A1 LEU 201 HB3 -0.05 -0.09 -0.04 -0.04 1.64 1.42 2oq4A1 LEU 201 HG -0.03 0.08 -0.04 -0.04 1.64 1.60 2oq4A1 LEU 201 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 2oq4A1 LEU 201 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.79 2oq4A1 LEU 202 H 0.01 0.50 -0.22 -0.55 8.37 8.12 2oq4A1 LEU 202 HA -0.02 0.13 0.94 -0.75 4.35 4.64 2oq4A1 LEU 202 HB2 -0.01 -0.06 0.18 -0.04 1.64 1.72 2oq4A1 LEU 202 HB3 -0.01 0.09 0.04 -0.04 1.64 1.71 2oq4A1 LEU 202 HG -0.07 0.09 -0.12 -0.04 1.64 1.50 2oq4A1 LEU 202 HD13 -0.07 0.01 -0.23 -0.04 0.93 0.60 2oq4A1 LEU 202 HD23 -0.08 0.05 -0.11 -0.04 0.89 0.71 2oq4A1 GLU 203 H 0.07 0.72 0.24 -0.55 8.60 9.08 2oq4A1 GLU 203 HA 0.09 0.03 0.38 -0.75 4.29 4.04 2oq4A1 GLU 203 HB2 0.09 0.04 -0.02 -0.04 2.09 2.16 2oq4A1 GLU 203 HB3 0.06 -0.02 -0.07 -0.04 1.99 1.93 2oq4A1 GLU 203 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 2oq4A1 GLU 203 HG3 0.10 0.01 0.07 -0.04 2.34 2.48 2oq4A1 ILE 204 H 0.12 0.35 -0.01 -0.55 8.25 8.16 2oq4A1 ILE 204 HA 0.30 -0.01 0.39 -0.75 4.18 4.11 2oq4A1 ILE 204 HB 0.15 0.38 0.16 -0.04 1.89 2.55 2oq4A1 ILE 204 HG12 0.22 -0.04 0.03 -0.04 1.49 1.66 2oq4A1 ILE 204 HG13 0.14 -0.02 0.11 -0.04 1.21 1.40 2oq4A1 ILE 204 HG23 0.31 -0.04 -0.19 -0.04 0.93 0.97 2oq4A1 ILE 204 HD13 0.21 -0.02 -0.06 -0.04 0.88 0.97 2oq4A1 PRO 205 HA 0.08 -0.09 0.37 -0.51 4.44 4.30 2oq4A1 PRO 205 HB2 0.01 0.17 -0.03 -0.04 2.28 2.40 2oq4A1 PRO 205 HB3 -0.01 -0.10 0.03 -0.04 2.02 1.90 2oq4A1 PRO 205 HG2 -0.00 0.41 0.03 -0.04 2.03 2.43 2oq4A1 PRO 205 HG3 0.02 -0.12 0.02 -0.04 2.03 1.91 2oq4A1 PRO 205 HD2 0.07 0.10 -0.68 -0.04 3.68 3.13 2oq4A1 PRO 205 HD3 0.10 0.19 0.04 -0.04 3.65 3.94 2oq4A1 ARG 206 H 0.11 0.59 -0.39 -0.55 8.46 8.21 2oq4A1 ARG 206 HA 0.15 -0.04 0.45 -0.75 4.34 4.16 2oq4A1 ARG 206 HB2 0.13 0.14 0.18 -0.04 1.90 2.31 2oq4A1 ARG 206 HB3 0.15 -0.08 0.01 -0.04 1.80 1.84 2oq4A1 ARG 206 HG2 0.04 -0.09 0.01 -0.04 1.67 1.59 2oq4A1 ARG 206 HG3 0.04 0.14 0.02 -0.04 1.67 1.82 2oq4A1 ARG 206 HD2 0.05 -0.08 -0.24 -0.04 3.22 2.91 2oq4A1 ARG 206 HD3 0.06 -0.09 -0.04 -0.04 3.22 3.10 2oq4A1 PHE 207 H 0.29 0.82 0.11 -0.55 8.34 9.01 2oq4A1 PHE 207 HA 0.07 -0.01 0.34 -0.75 4.62 4.27 2oq4A1 PHE 207 HB2 0.11 0.03 0.09 -0.04 3.15 3.34 2oq4A1 PHE 207 HB3 0.19 0.06 0.17 -0.04 3.06 3.45 2oq4A1 PHE 207 HD2 0.17 -0.02 -0.03 -0.04 7.28 7.36 2oq4A1 PHE 207 HE2 0.04 0.03 -0.11 -0.04 7.38 7.31 2oq4A1 PHE 207 HZ 0.05 0.26 -0.39 -0.04 7.32 7.20 2oq4A1 SER 208 H 0.12 0.65 -0.27 -0.55 8.46 8.42 2oq4A1 SER 208 HA -1.00 -0.06 0.41 -0.75 4.49 3.10 2oq4A1 SER 208 HB2 -0.14 0.02 0.04 -0.04 3.95 3.83 2oq4A1 SER 208 HB3 -0.12 0.14 0.15 -0.04 3.93 4.06 2oq4A1 TYR 209 H 0.07 0.60 0.01 -0.55 8.29 8.42 2oq4A1 TYR 209 HA -0.13 -0.07 0.39 -0.75 4.56 4.00 2oq4A1 TYR 209 HB2 -0.06 -0.18 0.20 -0.04 3.06 2.98 2oq4A1 TYR 209 HB3 -0.04 0.14 0.32 -0.04 2.98 3.36 2oq4A1 TYR 209 HD2 -0.04 0.06 0.08 -0.04 7.15 7.21 2oq4A1 TYR 209 HE2 -0.03 -0.04 -0.13 -0.04 6.85 6.61 2oq4A1 ALA 210 H -0.03 0.79 -0.00 -0.55 8.40 8.61 2oq4A1 ALA 210 HA -0.50 0.03 0.48 -0.75 4.34 3.59 2oq4A1 ALA 210 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 2oq4A1 THR 211 H -0.29 0.47 -0.15 -0.55 8.28 7.76 2oq4A1 THR 211 HA -0.18 0.31 1.16 -0.75 4.39 4.92 2oq4A1 THR 211 HB -0.24 -0.13 -0.10 -0.04 4.32 3.82 2oq4A1 THR 211 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 2oq4A1 ARG 212 H -0.41 0.64 0.27 -0.55 8.46 8.40 2oq4A1 ARG 212 HA -0.20 -0.05 0.42 -0.75 4.34 3.76 2oq4A1 ARG 212 HB2 -0.86 -0.12 0.18 -0.04 1.90 1.06 2oq4A1 ARG 212 HB3 -0.34 0.06 0.11 -0.04 1.80 1.59 2oq4A1 ARG 212 HG2 -0.22 -0.00 -0.20 -0.04 1.67 1.21 2oq4A1 ARG 212 HG3 -0.28 -0.01 -0.00 -0.04 1.67 1.34 2oq4A1 ARG 212 HD2 -0.75 -0.05 -0.04 -0.04 3.22 2.33 2oq4A1 ARG 212 HD3 -0.30 -0.05 -0.06 -0.04 3.22 2.77 2oq4A1 GLY 213 H -0.11 0.08 0.20 -0.55 8.43 8.05 2oq4A1 GLY 213 HA2 -0.08 -0.02 0.25 -0.51 4.01 3.65 2oq4A1 GLY 213 HA3 -0.09 0.01 0.23 -0.51 4.01 3.64 2oq4A1 LEU 224 HA 0.03 -0.06 0.30 -0.75 4.35 3.87 2oq4A1 LEU 224 HB2 0.01 -0.05 -0.16 -0.04 1.64 1.40 2oq4A1 LEU 224 HB3 -0.05 0.07 -1.14 -0.04 1.64 0.48 2oq4A1 LEU 224 HG 0.03 -0.05 0.15 -0.04 1.64 1.73 2oq4A1 LEU 224 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.80 2oq4A1 LEU 224 HD23 -0.00 0.02 -0.23 -0.04 0.89 0.64 2oq4A1 PHE 225 H -0.36 0.10 0.10 -0.55 8.34 7.63 2oq4A1 PHE 225 HA -0.13 0.05 0.51 -0.75 4.62 4.29 2oq4A1 PHE 225 HB2 -1.20 0.05 -0.11 -0.04 3.15 1.86 2oq4A1 PHE 225 HB3 -0.52 -0.01 0.01 -0.04 3.06 2.50 2oq4A1 PHE 225 HD2 -0.19 0.01 -0.25 -0.04 7.28 6.81 2oq4A1 PHE 225 HE2 -0.38 -0.04 -0.13 -0.04 7.38 6.78 2oq4A1 PHE 225 HZ -0.12 -0.10 -0.12 -0.04 7.32 6.93 2oq4A1 ARG 226 H -0.64 0.28 0.23 -0.55 8.46 7.78 2oq4A1 ARG 226 HA -0.38 0.10 0.63 -0.75 4.34 3.93 2oq4A1 ARG 226 HB2 -0.15 -0.03 0.06 -0.04 1.90 1.73 2oq4A1 ARG 226 HB3 -0.13 0.13 -0.23 -0.04 1.80 1.53 2oq4A1 ARG 226 HG2 -0.10 0.07 -0.05 -0.04 1.67 1.55 2oq4A1 ARG 226 HG3 -0.17 -0.06 -0.37 -0.04 1.67 1.03 2oq4A1 ARG 226 HD2 -0.07 -0.00 -0.07 -0.04 3.22 3.03 2oq4A1 ARG 226 HD3 -0.04 0.04 -0.08 -0.04 3.22 3.10 2oq4A1 PHE 227 H -0.19 0.18 0.11 -0.55 8.34 7.90 2oq4A1 PHE 227 HA -0.30 0.04 0.70 -0.75 4.62 4.30 2oq4A1 PHE 227 HB2 -0.09 0.10 0.14 -0.04 3.15 3.26 2oq4A1 PHE 227 HB3 -0.07 -0.10 0.01 -0.04 3.06 2.86 2oq4A1 PHE 227 HD2 -0.01 0.03 0.03 -0.04 7.28 7.29 2oq4A1 PHE 227 HE2 -0.09 -0.00 -0.04 -0.04 7.38 7.20 2oq4A1 PHE 227 HZ -0.37 -0.03 -0.03 -0.04 7.32 6.85 2oq4A1 LYS 228 H -0.11 0.05 0.21 -0.55 8.42 8.01 2oq4A1 LYS 228 HA -0.33 0.29 0.86 -0.75 4.32 4.39 2oq4A1 LYS 228 HB2 -0.64 -0.02 0.05 -0.04 1.87 1.23 2oq4A1 LYS 228 HB3 -1.39 -0.03 0.07 -0.04 1.79 0.40 2oq4A1 LYS 228 HG2 -0.25 0.04 -0.09 -0.04 1.46 1.12 2oq4A1 LYS 228 HG3 -0.22 0.05 -0.32 -0.04 1.46 0.93 2oq4A1 LYS 228 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2oq4A1 LYS 228 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2oq4A1 LYS 228 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 2oq4A1 LYS 228 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 2oq4A1 VAL 229 H -0.19 -0.28 0.06 -0.55 8.24 7.28 2oq4A1 VAL 229 HA -0.27 0.21 0.36 -0.75 4.13 3.68 2oq4A1 VAL 229 HB -0.67 0.05 -0.41 -0.04 2.12 1.06 2oq4A1 VAL 229 HG13 0.03 -0.00 -0.37 -0.04 0.97 0.58 2oq4A1 VAL 229 HG23 -0.04 -0.03 -0.19 -0.04 0.95 0.66 2oq4A1 PHE 230 H -0.14 -0.14 0.05 -0.55 8.34 7.55 2oq4A1 PHE 230 HA -0.83 0.07 0.61 -0.75 4.62 3.72 2oq4A1 PHE 230 HB2 -0.50 -0.02 0.13 -0.04 3.15 2.72 2oq4A1 PHE 230 HB3 -1.69 0.05 0.12 -0.04 3.06 1.51 2oq4A1 PHE 230 HD2 -0.76 0.03 -0.02 -0.04 7.28 6.49 2oq4A1 PHE 230 HE2 0.11 0.07 -0.03 -0.04 7.38 7.49 2oq4A1 PHE 230 HZ 0.10 0.03 0.02 -0.04 7.32 7.43 2oq4A1 HIS 231 H -2.53 0.11 0.14 -0.55 8.41 5.58 2oq4A1 HIS 231 HA -0.67 -0.01 0.31 -0.75 4.63 3.51 2oq4A1 HIS 231 HB2 -0.47 0.32 0.06 -0.04 3.26 3.13 2oq4A1 HIS 231 HB3 -0.29 0.03 0.24 -0.04 3.20 3.14 2oq4A1 HIS 231 HD2 -0.23 0.02 0.03 -0.04 6.97 6.75 2oq4A1 HIS 231 HE1 -0.16 0.00 -0.01 -0.04 7.75 7.54 2oq4A1 ARG 232 H -0.30 0.08 -0.23 -0.55 8.46 7.46 2oq4A1 ARG 232 HA -0.08 0.26 0.59 -0.75 4.34 4.36 2oq4A1 ARG 232 HB2 -0.16 -0.06 -0.45 -0.04 1.90 1.18 2oq4A1 ARG 232 HB3 -0.11 0.01 -0.06 -0.04 1.80 1.60 2oq4A1 ARG 232 HG2 -0.08 0.11 -0.20 -0.04 1.67 1.46 2oq4A1 ARG 232 HG3 -0.13 0.02 -0.71 -0.04 1.67 0.81 2oq4A1 ARG 232 HD2 -0.17 -0.17 -0.65 -0.04 3.22 2.19 2oq4A1 ARG 232 HD3 -0.14 0.02 -0.29 -0.04 3.22 2.76 2oq4A1 ASP 233 H 0.04 0.04 -0.08 -0.55 8.40 7.85 2oq4A1 ASP 233 HA -0.02 0.37 0.56 -0.75 4.63 4.78 2oq4A1 ASP 233 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 2oq4A1 ASP 233 HB3 0.08 -0.08 -0.01 -0.04 2.70 2.65 2oq4A1 GLY 234 H -0.06 0.39 0.31 -0.55 8.43 8.53 2oq4A1 GLY 234 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.78 2oq4A1 GLY 234 HA3 -0.02 0.12 0.69 -0.51 4.01 4.29 2oq4A1 GLU 235 H -0.04 0.28 -0.49 -0.55 8.60 7.81 2oq4A1 GLU 235 HA -0.03 0.13 0.56 -0.75 4.29 4.19 2oq4A1 GLU 235 HB2 -0.06 0.13 -0.01 -0.04 2.09 2.10 2oq4A1 GLU 235 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 2oq4A1 GLU 235 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.19 2oq4A1 GLU 235 HG3 -0.04 -0.04 -0.28 -0.04 2.34 1.95 2oq4A1 PRO 236 HA -0.02 0.14 0.60 -0.51 4.44 4.65 2oq4A1 PRO 236 HB2 -0.00 0.09 -0.07 -0.04 2.28 2.26 2oq4A1 PRO 236 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2oq4A1 PRO 236 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2oq4A1 PRO 236 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 2oq4A1 PRO 236 HD2 -0.03 0.07 0.18 -0.04 3.68 3.85 2oq4A1 PRO 236 HD3 -0.02 0.16 0.16 -0.04 3.65 3.91 2oq4A1 CYS 237 H 0.00 0.40 0.08 -0.55 8.50 8.44 2oq4A1 CYS 237 HA 0.02 0.12 0.45 -0.75 4.58 4.41 2oq4A1 CYS 237 HB2 0.06 0.22 0.15 -0.04 2.97 3.36 2oq4A1 CYS 237 HB3 0.08 -0.46 0.31 -0.04 2.97 2.87 2oq4A1 GLU 238 H 0.04 0.19 0.23 -0.55 8.60 8.51 2oq4A1 GLU 238 HA 0.05 0.19 0.45 -0.75 4.29 4.22 2oq4A1 GLU 238 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 2oq4A1 GLU 238 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 2oq4A1 GLU 238 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.33 2oq4A1 GLU 238 HG3 0.25 0.02 -0.27 -0.04 2.34 2.30 2oq4A1 ARG 239 H 0.33 -0.10 -0.17 -0.55 8.46 7.97 2oq4A1 ARG 239 HA 0.14 0.23 0.69 -0.75 4.34 4.65 2oq4A1 ARG 239 HB2 0.31 0.04 0.04 -0.04 1.90 2.25 2oq4A1 ARG 239 HB3 0.26 -0.15 0.10 -0.04 1.80 1.97 2oq4A1 ARG 239 HG2 0.03 0.03 -0.33 -0.04 1.67 1.36 2oq4A1 ARG 239 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 2oq4A1 ARG 239 HD2 -0.17 -0.08 -0.01 -0.04 3.22 2.92 2oq4A1 ARG 239 HD3 -0.10 0.02 -0.03 -0.04 3.22 3.07 2oq4A1 CYS 240 H 0.15 -0.20 -0.01 -0.55 8.50 7.89 2oq4A1 CYS 240 HA 0.05 0.30 0.90 -0.75 4.58 5.09 2oq4A1 CYS 240 HB2 0.05 0.08 0.02 -0.04 2.97 3.08 2oq4A1 CYS 240 HB3 0.06 0.05 -0.08 -0.04 2.97 2.96 2oq4A1 GLY 241 H 0.09 -0.23 0.04 -0.55 8.43 7.79 2oq4A1 GLY 241 HA2 0.04 0.32 0.35 -0.51 4.01 4.20 2oq4A1 GLY 241 HA3 0.03 0.21 0.70 -0.51 4.01 4.44 2oq4A1 SER 242 H 0.04 -0.10 0.00 -0.55 8.46 7.86 2oq4A1 SER 242 HA -0.00 0.23 0.57 -0.75 4.49 4.53 2oq4A1 SER 242 HB2 0.01 -0.16 0.05 -0.04 3.95 3.82 2oq4A1 SER 242 HB3 -0.04 0.05 0.10 -0.04 3.93 4.01 2oq4A1 ILE 243 H -0.05 0.12 0.16 -0.55 8.25 7.93 2oq4A1 ILE 243 HA -0.07 0.24 0.67 -0.75 4.18 4.27 2oq4A1 ILE 244 H -0.10 0.42 0.26 -0.55 8.25 8.28 2oq4A1 ILE 244 HA -0.36 0.14 0.77 -0.75 4.18 3.98 2oq4A1 ILE 244 HB -0.10 0.19 0.19 -0.04 1.89 2.13 2oq4A1 ILE 244 HG12 -0.08 -0.09 -0.21 -0.04 1.49 1.07 2oq4A1 ILE 244 HG13 -0.08 0.02 -0.03 -0.04 1.21 1.08 2oq4A1 ILE 244 HG23 -0.08 0.05 -0.16 -0.04 0.93 0.69 2oq4A1 ILE 244 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.60 2oq4A1 GLU 245 H -0.82 0.25 0.33 -0.55 8.60 7.82 2oq4A1 GLU 245 HA -0.16 0.12 0.87 -0.75 4.29 4.37 2oq4A1 GLU 245 HB2 -0.86 -0.02 0.01 -0.04 2.09 1.17 2oq4A1 GLU 245 HB3 -0.11 0.02 0.04 -0.04 1.99 1.90 2oq4A1 GLU 245 HG2 -0.18 0.00 -0.05 -0.04 2.34 2.08 2oq4A1 GLU 245 HG3 -0.42 0.11 -0.03 -0.04 2.34 1.96 2oq4A1 LYS 246 H -0.01 0.18 0.19 -0.55 8.42 8.23 2oq4A1 LYS 246 HA -0.08 0.23 1.00 -0.75 4.32 4.72 2oq4A1 LYS 246 HB2 -0.07 -0.06 0.04 -0.04 1.87 1.74 2oq4A1 LYS 246 HB3 -0.03 0.01 0.17 -0.04 1.79 1.90 2oq4A1 LYS 246 HG2 -0.13 0.05 -0.21 -0.04 1.46 1.13 2oq4A1 LYS 246 HG3 -0.60 -0.04 0.01 -0.04 1.46 0.79 2oq4A1 LYS 246 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 2oq4A1 LYS 246 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2oq4A1 LYS 246 HE2 -0.20 -0.05 -0.00 -0.04 2.99 2.70 2oq4A1 LYS 246 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2oq4A1 THR 247 H 0.14 0.47 0.28 -0.55 8.28 8.62 2oq4A1 THR 247 HA 0.09 0.20 0.79 -0.75 4.39 4.71 2oq4A1 THR 247 HB 0.33 0.03 -0.14 -0.04 4.32 4.50 2oq4A1 THR 247 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.06 2oq4A1 THR 248 H 0.00 0.21 0.14 -0.55 8.28 8.09 2oq4A1 THR 248 HA 0.02 0.28 1.05 -0.75 4.39 4.99 2oq4A1 THR 248 HB 0.00 -0.00 -0.12 -0.04 4.32 4.16 2oq4A1 THR 248 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2oq4A1 LEU 249 H 0.03 0.81 0.18 -0.55 8.37 8.84 2oq4A1 LEU 249 HA -0.14 0.10 0.90 -0.75 4.35 4.46 2oq4A1 LEU 249 HB2 -0.25 -0.01 -0.05 -0.04 1.64 1.30 2oq4A1 LEU 249 HB3 -0.32 0.05 -0.08 -0.04 1.64 1.25 2oq4A1 LEU 249 HG -0.36 0.01 0.03 -0.04 1.64 1.28 2oq4A1 LEU 249 HD13 -0.34 0.09 -0.37 -0.04 0.93 0.28 2oq4A1 LEU 249 HD23 -1.36 -0.01 -0.06 -0.04 0.89 -0.59 2oq4A1 SER 250 H -0.07 0.15 0.09 -0.55 8.46 8.08 2oq4A1 SER 250 HA -0.02 0.03 0.27 -0.75 4.49 4.01 2oq4A1 SER 250 HB2 0.02 0.26 0.25 -0.04 3.95 4.45 2oq4A1 SER 250 HB3 0.02 -0.00 0.17 -0.04 3.93 4.07 2oq4A1 SER 251 H -0.01 0.01 -0.18 -0.55 8.46 7.73 2oq4A1 SER 251 HA 0.01 -0.01 0.19 -0.75 4.49 3.91 2oq4A1 SER 251 HB2 0.02 0.22 -0.10 -0.04 3.95 4.06 2oq4A1 SER 251 HB3 0.02 -0.00 0.19 -0.04 3.93 4.10 2oq4A1 ARG 252 H 0.03 0.15 -0.49 -0.55 8.46 7.60 2oq4A1 ARG 252 HA 0.06 0.11 0.53 -0.75 4.34 4.28 2oq4A1 ARG 252 HB2 0.10 0.09 -0.09 -0.04 1.90 1.96 2oq4A1 ARG 252 HB3 0.11 -0.04 0.12 -0.04 1.80 1.95 2oq4A1 ARG 252 HG2 0.06 0.15 -0.02 -0.04 1.67 1.82 2oq4A1 ARG 252 HG3 0.06 0.20 -0.56 -0.04 1.67 1.32 2oq4A1 ARG 252 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.23 2oq4A1 ARG 252 HD3 0.10 -0.08 0.03 -0.04 3.22 3.23 2oq4A1 PRO 253 HA -0.03 0.26 0.69 -0.51 4.44 4.85 2oq4A1 PRO 253 HB2 -0.22 -0.03 0.02 -0.04 2.28 2.01 2oq4A1 PRO 253 HB3 -0.05 0.04 0.11 -0.04 2.02 2.07 2oq4A1 PRO 253 HG2 0.17 -0.03 0.13 -0.04 2.03 2.27 2oq4A1 PRO 253 HG3 0.08 0.05 0.09 -0.04 2.03 2.22 2oq4A1 PRO 253 HD2 0.11 0.11 0.23 -0.04 3.68 4.09 2oq4A1 PRO 253 HD3 0.06 0.15 0.17 -0.04 3.65 3.99 2oq4A1 PHE 254 H -0.03 0.73 0.32 -0.55 8.34 8.81 2oq4A1 PHE 254 HA 0.07 0.15 0.96 -0.75 4.62 5.05 2oq4A1 PHE 254 HB2 -0.04 0.04 -0.13 -0.04 3.15 2.99 2oq4A1 PHE 254 HB3 -0.10 -0.08 -0.11 -0.04 3.06 2.73 2oq4A1 PHE 254 HD2 -0.18 0.02 -0.14 -0.04 7.28 6.93 2oq4A1 PHE 254 HE2 -0.23 0.01 -0.15 -0.04 7.38 6.97 2oq4A1 PHE 254 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 2oq4A1 TYR 255 H -0.03 0.14 0.11 -0.55 8.29 7.96 2oq4A1 TYR 255 HA 0.11 0.29 0.87 -0.75 4.56 5.08 2oq4A1 TYR 255 HB2 -0.07 -0.11 -0.00 -0.04 3.06 2.83 2oq4A1 TYR 255 HB3 -0.10 0.23 0.08 -0.04 2.98 3.16 2oq4A1 TYR 255 HD2 -0.06 0.06 -0.03 -0.04 7.15 7.08 2oq4A1 TYR 255 HE2 -0.35 0.07 -0.02 -0.04 6.85 6.51 2oq4A1 TRP 256 H 0.19 0.40 0.26 -0.55 7.97 8.27 2oq4A1 TRP 256 HA 0.04 0.10 0.43 -0.75 4.62 4.44 2oq4A1 TRP 256 HB2 0.13 0.02 0.07 -0.04 3.23 3.41 2oq4A1 TRP 256 HB3 -0.25 0.03 -0.44 -0.04 3.23 2.52 2oq4A1 TRP 256 HD1 0.12 0.12 -0.18 -0.04 7.22 7.24 2oq4A1 TRP 256 HE1 0.09 0.06 -0.16 -0.04 10.20 10.15 2oq4A1 TRP 256 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.50 2oq4A1 TRP 256 HZ2 0.07 0.02 -0.07 -0.04 7.44 7.43 2oq4A1 TRP 256 HZ3 0.05 -0.04 -0.30 -0.04 7.13 6.79 2oq4A1 TRP 256 HH2 0.05 0.00 -0.13 -0.04 7.19 7.07 2oq4A1 CYS 257 H 0.35 0.22 0.09 -0.55 8.50 8.61 2oq4A1 CYS 257 HA -0.26 0.26 0.83 -0.75 4.58 4.66 2oq4A1 CYS 257 HB2 0.29 0.08 -0.00 -0.04 2.97 3.30 2oq4A1 CYS 257 HB3 0.21 -0.01 0.10 -0.04 2.97 3.23 2oq4A1 PRO 258 HA 0.16 0.14 0.49 -0.51 4.44 4.73 2oq4A1 PRO 258 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 2oq4A1 PRO 258 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 2oq4A1 PRO 258 HG2 -0.24 0.16 0.18 -0.04 2.03 2.09 2oq4A1 PRO 258 HG3 -0.57 -0.02 0.09 -0.04 2.03 1.50 2oq4A1 PRO 258 HD2 -0.19 -0.04 0.05 -0.04 3.68 3.47 2oq4A1 PRO 258 HD3 -0.54 0.19 0.27 -0.04 3.65 3.53 2oq4A1 GLY 259 H 0.01 0.04 -0.16 -0.55 8.43 7.77 2oq4A1 GLY 259 HA2 0.16 0.26 0.70 -0.51 4.01 4.62 2oq4A1 GLY 259 HA3 0.08 0.00 0.28 -0.51 4.01 3.86 2oq4A1 CYS 260 H 0.02 0.14 -0.48 -0.55 8.50 7.63 2oq4A1 CYS 260 HA 0.01 0.28 0.94 -0.75 4.58 5.05 2oq4A1 CYS 260 HB2 0.09 -0.22 -0.11 -0.04 2.97 2.70 2oq4A1 CYS 260 HB3 0.03 0.03 -0.05 -0.04 2.97 2.95 2oq4A1 GLN 261 H -0.10 0.23 -0.03 -0.55 8.47 8.02 2oq4A1 GLN 261 HA -0.20 0.40 0.75 -0.75 4.36 4.55 2oq4A1 GLN 261 HB2 0.38 0.01 -0.02 -0.04 2.15 2.49 2oq4A1 GLN 261 HB3 0.19 -0.10 -0.48 -0.04 2.02 1.59 2oq4A1 GLN 261 HG2 0.18 0.53 -0.42 -0.04 2.40 2.64 2oq4A1 GLN 261 HG3 -0.02 0.08 -0.38 -0.04 2.39 2.03 2oq4A1 GLN 261 HE21 0.82 -0.08 0.00 -0.04 6.97 7.67 2oq4A1 GLN 261 HE22 -0.13 0.11 -0.23 -0.04 7.69 7.40 2oq4A1 HIS 262 H -0.00 0.54 0.08 -0.55 8.41 8.48 2oq4A1 HIS 262 HA 0.13 0.24 0.78 -0.75 4.63 5.02 2oq4A1 HIS 262 HB2 0.11 0.05 0.05 -0.04 3.26 3.43 2oq4A1 HIS 262 HB3 0.10 -0.00 0.01 -0.04 3.20 3.26 2oq4A1 HIS 262 HD2 0.10 0.04 -0.17 -0.04 6.97 6.89 2oq4A1 HIS 262 HE1 0.03 0.08 -0.25 -0.04 7.75 7.56