============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 -4.041 8.337 36.511 -99.200 -91.000 PHE 6 1.000 -1.360 -0.871 33.248 -99.200 -91.000 TYR 9 0.840 -6.977 -0.312 28.444 -99.200 -91.000 PHE 22 1.000 -2.270 6.212 21.232 -99.200 -91.000 PHE 23 1.000 -4.744 5.710 28.485 -99.200 -91.000 HIS 64 0.900 4.852 17.833 42.733 -99.200 -91.000 PHE 67 1.000 4.884 13.064 36.645 -99.200 -91.000 PHE 81 1.000 13.824 8.041 20.917 -99.200 -91.000 PHE 90 1.000 -1.412 28.793 26.448 -99.200 -91.000 PHE 101 1.000 -0.278 26.516 39.472 -99.200 -91.000 TYR 109 0.840 5.336 19.385 37.381 -99.200 -91.000 PHE 114 1.000 3.389 30.615 25.784 -99.200 -91.000 PHE 118 1.000 -8.155 31.867 29.010 -99.200 -91.000 TYR 131 0.840 2.389 25.805 23.727 -99.200 -91.000 TYR 158 0.840 4.581 20.246 24.494 -99.200 -91.000 PHE 160 1.000 6.187 14.697 17.373 -99.200 -91.000 PHE 161 1.000 8.033 7.233 20.312 -99.200 -91.000 TRP 165 1.040 8.901 -0.068 13.479 -99.200 -91.000 TRP6 165 1.020 7.949 -0.311 15.625 -99.200 -91.000 PHE 169 1.000 7.458 -4.238 11.131 -99.200 -91.000 HIS 171 0.900 6.712 0.769 2.252 -99.200 -91.000 PHE 179 1.000 -7.487 -6.534 13.327 -99.200 -91.000 TYR 180 0.840 -10.691 -13.445 10.867 -99.200 -91.000 TYR 198 0.840 10.147 -9.590 15.952 -99.200 -91.000 HIS 199 0.900 13.929 -8.911 24.678 -99.200 -91.000 TYR 200 0.840 6.021 -15.552 22.318 -99.200 -91.000 TYR 215 0.840 9.292 2.528 18.679 -99.200 -91.000 PHE 223 1.000 2.900 -3.354 18.344 -99.200 -91.000 TRP 246 1.040 3.062 -9.548 30.675 -99.200 -91.000 TRP6 246 1.020 1.507 -8.057 29.698 -99.200 -91.000 PHE 250 1.000 8.681 -8.830 26.879 -99.200 -91.000 TYR 258 0.840 2.988 -13.057 9.010 -99.200 -91.000 PHE 262 1.000 -1.430 0.220 15.183 -99.200 -91.000 TYR 268 0.840 -10.111 8.743 25.472 -99.200 -91.000 PHE 283 1.000 -11.821 16.764 37.126 -99.200 -91.000 HIS 286 0.900 -19.758 21.323 46.345 -99.200 -91.000 HIS 295 0.900 -7.305 36.839 41.917 -99.200 -91.000 HIS 305 0.900 -4.859 12.493 26.976 -99.200 -91.000 PHE 326 1.000 -6.844 25.147 36.612 -99.200 -91.000 PHE 328 1.000 -12.818 34.338 38.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lq8A1 ARG 26 HA 0.01 -0.07 0.12 -0.75 4.34 3.64 1lq8A1 ARG 26 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1lq8A1 ARG 26 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 1lq8A1 ARG 26 HG2 0.01 -0.01 0.10 -0.04 1.67 1.72 1lq8A1 ARG 26 HG3 0.00 -0.03 0.01 -0.04 1.67 1.62 1lq8A1 ARG 26 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1lq8A1 ARG 26 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 1lq8A1 ARG 27 H 0.04 0.32 0.17 -0.55 8.46 8.43 1lq8A1 ARG 27 HA 0.04 0.07 0.63 -0.75 4.34 4.32 1lq8A1 ARG 27 HB2 0.04 0.09 -0.06 -0.04 1.90 1.94 1lq8A1 ARG 27 HB3 0.06 0.08 -0.11 -0.04 1.80 1.79 1lq8A1 ARG 27 HG2 0.12 -0.12 -0.61 -0.04 1.67 1.02 1lq8A1 ARG 27 HG3 0.07 -0.09 -0.15 -0.04 1.67 1.46 1lq8A1 ARG 27 HD2 0.08 0.08 -0.10 -0.04 3.22 3.24 1lq8A1 ARG 27 HD3 0.14 0.07 -0.05 -0.04 3.22 3.34 1lq8A1 ASP 28 H 0.07 0.24 0.07 -0.55 8.40 8.23 1lq8A1 ASP 28 HA 0.12 0.17 0.84 -0.75 4.63 5.00 1lq8A1 ASP 28 HB2 0.11 0.16 0.22 -0.04 2.71 3.17 1lq8A1 ASP 28 HB3 0.26 -0.20 0.15 -0.04 2.70 2.87 1lq8A1 PHE 29 H 0.22 0.44 0.01 -0.55 8.34 8.45 1lq8A1 PHE 29 HA 0.02 0.14 0.36 -0.75 4.62 4.39 1lq8A1 PHE 29 HB2 0.02 0.36 0.19 -0.04 3.15 3.68 1lq8A1 PHE 29 HB3 0.01 -0.07 0.16 -0.04 3.06 3.13 1lq8A1 PHE 29 HD2 0.02 0.12 -0.07 -0.04 7.28 7.30 1lq8A1 PHE 29 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.22 1lq8A1 PHE 29 HZ -0.01 -0.04 -0.16 -0.04 7.32 7.06 1lq8A1 THR 30 H 0.06 0.14 -0.08 -0.55 8.28 7.85 1lq8A1 THR 30 HA -0.26 0.08 0.38 -0.75 4.39 3.84 1lq8A1 THR 30 HB -0.52 -0.05 0.03 -0.04 4.32 3.74 1lq8A1 THR 30 HG23 -0.55 0.02 -0.14 -0.04 1.22 0.50 1lq8A1 PHE 31 H -0.08 0.07 -0.26 -0.55 8.34 7.52 1lq8A1 PHE 31 HA 0.10 0.11 0.63 -0.75 4.62 4.71 1lq8A1 PHE 31 HB2 -0.02 -0.00 -0.03 -0.04 3.15 3.06 1lq8A1 PHE 31 HB3 -0.01 0.22 -0.07 -0.04 3.06 3.15 1lq8A1 PHE 31 HD2 -0.07 -0.00 -0.09 -0.04 7.28 7.07 1lq8A1 PHE 31 HE2 -0.07 0.03 -0.21 -0.04 7.38 7.09 1lq8A1 PHE 31 HZ -0.04 0.05 -0.11 -0.04 7.32 7.19 1lq8A1 ASP 32 H -0.01 0.46 -0.13 -0.55 8.40 8.18 1lq8A1 ASP 32 HA 0.03 0.10 0.52 -0.75 4.63 4.52 1lq8A1 ASP 32 HB2 -0.05 0.04 0.14 -0.04 2.71 2.80 1lq8A1 ASP 32 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.61 1lq8A1 LEU 33 H -0.33 0.55 -0.17 -0.55 8.37 7.87 1lq8A1 LEU 33 HA -0.31 0.04 0.35 -0.75 4.35 3.68 1lq8A1 LEU 33 HB2 -0.85 0.04 0.05 -0.04 1.64 0.85 1lq8A1 LEU 33 HB3 -0.56 0.09 0.09 -0.04 1.64 1.22 1lq8A1 LEU 33 HG -0.88 -0.01 -0.26 -0.04 1.64 0.45 1lq8A1 LEU 33 HD13 -0.39 -0.02 -0.06 -0.04 0.93 0.43 1lq8A1 LEU 33 HD23 -0.38 -0.02 -0.10 -0.04 0.89 0.34 1lq8A1 TYR 34 H 0.00 0.33 -0.28 -0.55 8.29 7.80 1lq8A1 TYR 34 HA -0.20 -0.02 0.30 -0.75 4.56 3.88 1lq8A1 TYR 34 HB2 0.26 0.01 0.09 -0.04 3.06 3.37 1lq8A1 TYR 34 HB3 0.15 0.09 0.15 -0.04 2.98 3.32 1lq8A1 TYR 34 HD2 0.26 0.03 -0.17 -0.04 7.15 7.23 1lq8A1 TYR 34 HE2 0.15 0.01 -0.08 -0.04 6.85 6.89 1lq8A1 ARG 35 H 0.16 0.54 -0.23 -0.55 8.46 8.37 1lq8A1 ARG 35 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1lq8A1 ARG 35 HB2 0.04 0.10 0.14 -0.04 1.90 2.14 1lq8A1 ARG 35 HB3 0.04 -0.06 0.01 -0.04 1.80 1.75 1lq8A1 ARG 35 HG2 0.22 -0.05 -0.03 -0.04 1.67 1.77 1lq8A1 ARG 35 HG3 0.24 0.16 0.13 -0.04 1.67 2.16 1lq8A1 ARG 35 HD2 0.05 -0.06 0.04 -0.04 3.22 3.21 1lq8A1 ARG 35 HD3 0.06 -0.08 0.01 -0.04 3.22 3.18 1lq8A1 ALA 36 H -0.13 0.50 -0.24 -0.55 8.40 7.97 1lq8A1 ALA 36 HA -0.10 0.01 0.35 -0.75 4.34 3.84 1lq8A1 ALA 36 HB3 -0.16 0.03 0.07 -0.04 1.41 1.30 1lq8A1 LEU 37 H -0.37 0.58 -0.21 -0.55 8.37 7.83 1lq8A1 LEU 37 HA -0.27 -0.02 0.39 -0.75 4.35 3.69 1lq8A1 LEU 37 HB2 -0.60 0.15 0.07 -0.04 1.64 1.22 1lq8A1 LEU 37 HB3 -0.58 -0.06 -0.03 -0.04 1.64 0.94 1lq8A1 LEU 37 HG -0.64 0.27 0.02 -0.04 1.64 1.25 1lq8A1 LEU 37 HD13 -1.41 -0.04 -0.16 -0.04 0.93 -0.72 1lq8A1 LEU 37 HD23 -0.65 -0.03 -0.08 -0.04 0.89 0.09 1lq8A1 ALA 38 H -0.35 0.45 -0.21 -0.55 8.40 7.75 1lq8A1 ALA 38 HA -0.12 0.11 0.37 -0.75 4.34 3.94 1lq8A1 ALA 38 HB3 -0.20 0.00 0.05 -0.04 1.41 1.23 1lq8A1 SER 39 H -0.09 0.76 -0.00 -0.55 8.46 8.58 1lq8A1 SER 39 HA -0.02 -0.01 0.35 -0.75 4.49 4.05 1lq8A1 SER 39 HB2 -0.05 0.10 0.10 -0.04 3.95 4.06 1lq8A1 SER 39 HB3 -0.03 -0.08 0.02 -0.04 3.93 3.81 1lq8A1 ALA 40 H -0.07 0.36 -0.45 -0.55 8.40 7.70 1lq8A1 ALA 40 HA -0.02 0.01 0.52 -0.75 4.34 4.10 1lq8A1 ALA 40 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1lq8A1 ALA 41 H -0.03 0.37 -0.47 -0.55 8.40 7.73 1lq8A1 ALA 41 HA 0.02 0.07 0.78 -0.75 4.34 4.45 1lq8A1 ALA 41 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1lq8A1 PRO 42 HA 0.02 0.07 0.38 -0.51 4.44 4.39 1lq8A1 PRO 42 HB2 0.02 -0.13 0.09 -0.04 2.28 2.21 1lq8A1 PRO 42 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1lq8A1 PRO 42 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 1lq8A1 PRO 42 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1lq8A1 PRO 42 HD2 0.01 0.05 -0.03 -0.04 3.68 3.67 1lq8A1 PRO 42 HD3 0.00 0.27 -0.58 -0.04 3.65 3.30 1lq8A1 SER 43 H 0.03 0.07 -0.11 -0.55 8.46 7.90 1lq8A1 SER 43 HA 0.05 0.27 1.05 -0.75 4.49 5.11 1lq8A1 SER 43 HB2 0.04 -0.05 0.14 -0.04 3.95 4.04 1lq8A1 SER 43 HB3 0.05 -0.01 0.19 -0.04 3.93 4.12 1lq8A1 GLN 44 H 0.05 0.58 -0.02 -0.55 8.47 8.53 1lq8A1 GLN 44 HA 0.06 0.09 0.88 -0.75 4.36 4.64 1lq8A1 GLN 44 HB2 0.06 0.15 0.02 -0.04 2.15 2.34 1lq8A1 GLN 44 HB3 0.05 -0.04 0.14 -0.04 2.02 2.13 1lq8A1 GLN 44 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 1lq8A1 GLN 44 HG3 0.04 0.06 -0.26 -0.04 2.39 2.19 1lq8A1 GLN 44 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1lq8A1 GLN 44 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1lq8A1 ASN 45 H 0.07 0.06 0.17 -0.55 8.53 8.28 1lq8A1 ASN 45 HA 0.12 0.07 0.51 -0.75 4.76 4.70 1lq8A1 ASN 45 HB2 0.10 -0.00 0.10 -0.04 2.88 3.03 1lq8A1 ASN 45 HB3 0.13 0.02 0.04 -0.04 2.79 2.94 1lq8A1 ASN 45 HD21 0.02 0.02 0.07 -0.04 7.03 7.10 1lq8A1 ASN 45 HD22 0.04 -0.01 0.12 -0.04 7.74 7.85 1lq8A1 ILE 46 H 0.22 0.20 0.20 -0.55 8.25 8.33 1lq8A1 ILE 46 HA 0.32 0.18 0.81 -0.75 4.18 4.74 1lq8A1 ILE 46 HB 0.18 -0.01 0.03 -0.04 1.89 2.05 1lq8A1 ILE 46 HG12 -0.17 -0.04 -0.24 -0.04 1.49 1.00 1lq8A1 ILE 46 HG13 0.08 -0.01 -0.10 -0.04 1.21 1.14 1lq8A1 ILE 46 HG23 0.16 -0.04 -0.24 -0.04 0.93 0.77 1lq8A1 ILE 46 HD13 0.07 0.04 -0.49 -0.04 0.88 0.45 1lq8A1 PHE 47 H 0.60 0.24 -0.01 -0.55 8.34 8.62 1lq8A1 PHE 47 HA 0.29 0.07 0.38 -0.75 4.62 4.61 1lq8A1 PHE 47 HB2 0.21 0.13 -0.36 -0.04 3.15 3.10 1lq8A1 PHE 47 HB3 0.22 -0.07 -0.25 -0.04 3.06 2.93 1lq8A1 PHE 47 HD2 0.15 0.04 -0.28 -0.04 7.28 7.15 1lq8A1 PHE 47 HE2 0.08 0.08 -0.19 -0.04 7.38 7.31 1lq8A1 PHE 47 HZ 0.04 0.00 -0.11 -0.04 7.32 7.20 1lq8A1 PHE 48 H -0.54 0.35 0.11 -0.55 8.34 7.71 1lq8A1 PHE 48 HA 0.12 0.11 0.40 -0.75 4.62 4.50 1lq8A1 PHE 48 HB2 -0.14 -0.09 -0.04 -0.04 3.15 2.84 1lq8A1 PHE 48 HB3 0.10 0.14 -0.24 -0.04 3.06 3.02 1lq8A1 PHE 48 HD2 -0.12 -0.09 -0.40 -0.04 7.28 6.63 1lq8A1 PHE 48 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 1lq8A1 PHE 48 HZ -0.03 0.08 -0.05 -0.04 7.32 7.28 1lq8A1 SER 49 H 0.43 0.18 -0.02 -0.55 8.46 8.50 1lq8A1 SER 49 HA -0.23 0.31 0.89 -0.75 4.49 4.71 1lq8A1 SER 49 HB2 0.00 0.14 -0.12 -0.04 3.95 3.94 1lq8A1 SER 49 HB3 0.23 -0.02 0.06 -0.04 3.93 4.16 1lq8A1 PRO 50 HA 0.19 0.06 0.40 -0.51 4.44 4.58 1lq8A1 PRO 50 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 1lq8A1 PRO 50 HB3 0.07 0.01 0.04 -0.04 2.02 2.09 1lq8A1 PRO 50 HG2 -0.30 0.09 0.01 -0.04 2.03 1.79 1lq8A1 PRO 50 HG3 -0.18 0.07 -0.04 -0.04 2.03 1.85 1lq8A1 PRO 50 HD2 -0.27 0.14 0.16 -0.04 3.68 3.67 1lq8A1 PRO 50 HD3 -0.75 0.33 -0.12 -0.04 3.65 3.06 1lq8A1 VAL 51 H 0.03 0.20 -0.14 -0.55 8.24 7.78 1lq8A1 VAL 51 HA 0.18 0.05 0.25 -0.75 4.13 3.85 1lq8A1 VAL 51 HB 0.05 0.01 -0.07 -0.04 2.12 2.08 1lq8A1 VAL 51 HG13 0.14 0.03 -0.09 -0.04 0.97 1.01 1lq8A1 VAL 51 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 1lq8A1 SER 52 H 0.08 0.06 -0.49 -0.55 8.46 7.57 1lq8A1 SER 52 HA 0.05 0.12 0.28 -0.75 4.49 4.17 1lq8A1 SER 52 HB2 0.15 0.02 -0.11 -0.04 3.95 3.97 1lq8A1 SER 52 HB3 0.29 0.08 0.01 -0.04 3.93 4.27 1lq8A1 ILE 53 H 0.11 0.44 -0.09 -0.55 8.25 8.15 1lq8A1 ILE 53 HA 0.09 0.04 0.43 -0.75 4.18 4.00 1lq8A1 ILE 53 HB 0.20 0.04 0.09 -0.04 1.89 2.18 1lq8A1 ILE 53 HG12 -0.12 -0.02 -0.06 -0.04 1.49 1.24 1lq8A1 ILE 53 HG13 -0.18 0.16 0.02 -0.04 1.21 1.17 1lq8A1 ILE 53 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.91 1lq8A1 ILE 53 HD13 -0.47 -0.01 -0.10 -0.04 0.88 0.25 1lq8A1 SER 54 H 0.17 0.82 0.02 -0.55 8.46 8.92 1lq8A1 SER 54 HA -0.18 0.02 0.37 -0.75 4.49 3.95 1lq8A1 SER 54 HB2 0.13 -0.00 -0.02 -0.04 3.95 4.01 1lq8A1 SER 54 HB3 0.13 -0.04 0.02 -0.04 3.93 3.99 1lq8A1 MET 55 H -0.11 0.61 -0.25 -0.55 8.47 8.17 1lq8A1 MET 55 HA -1.16 0.00 0.36 -0.75 4.52 2.97 1lq8A1 MET 55 HB2 -0.58 0.05 0.10 -0.04 2.15 1.68 1lq8A1 MET 55 HB3 -0.21 0.08 0.07 -0.04 2.03 1.93 1lq8A1 MET 55 HG2 -0.11 -0.04 -0.18 -0.04 2.63 2.26 1lq8A1 MET 55 HG3 -0.62 -0.05 -0.01 -0.04 2.56 1.84 1lq8A1 MET 55 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 1lq8A1 SER 56 H -0.06 0.43 -0.34 -0.55 8.46 7.95 1lq8A1 SER 56 HA -0.04 0.04 0.33 -0.75 4.49 4.06 1lq8A1 SER 56 HB2 0.04 0.12 0.19 -0.04 3.95 4.26 1lq8A1 SER 56 HB3 0.05 -0.11 -0.08 -0.04 3.93 3.74 1lq8A1 LEU 57 H -0.04 0.61 -0.20 -0.55 8.37 8.20 1lq8A1 LEU 57 HA -0.02 -0.03 0.35 -0.75 4.35 3.90 1lq8A1 LEU 57 HB2 -0.14 0.12 0.14 -0.04 1.64 1.72 1lq8A1 LEU 57 HB3 -0.10 -0.03 -0.11 -0.04 1.64 1.35 1lq8A1 LEU 57 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 1lq8A1 LEU 57 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 1lq8A1 LEU 57 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 1lq8A1 ALA 58 H -0.01 0.69 -0.17 -0.55 8.40 8.36 1lq8A1 ALA 58 HA 0.11 -0.05 0.30 -0.75 4.34 3.95 1lq8A1 ALA 58 HB3 0.31 0.03 0.01 -0.04 1.41 1.72 1lq8A1 MET 59 H -0.10 0.39 -0.56 -0.55 8.47 7.66 1lq8A1 MET 59 HA -0.41 0.05 0.46 -0.75 4.52 3.87 1lq8A1 MET 59 HB2 -0.13 0.13 0.10 -0.04 2.15 2.21 1lq8A1 MET 59 HB3 -0.22 -0.08 -0.06 -0.04 2.03 1.63 1lq8A1 MET 59 HG2 -1.75 -0.06 -0.08 -0.04 2.63 0.70 1lq8A1 MET 59 HG3 -0.40 0.41 -0.02 -0.04 2.56 2.51 1lq8A1 MET 59 HE3 -0.04 -0.01 -0.14 -0.04 2.10 1.87 1lq8A1 LEU 60 H 0.00 0.54 -0.10 -0.55 8.37 8.26 1lq8A1 LEU 60 HA 0.11 -0.00 0.31 -0.75 4.35 4.02 1lq8A1 LEU 60 HB2 0.03 0.03 0.05 -0.04 1.64 1.71 1lq8A1 LEU 60 HB3 -0.01 0.19 0.16 -0.04 1.64 1.93 1lq8A1 LEU 60 HG -0.06 -0.04 -0.31 -0.04 1.64 1.19 1lq8A1 LEU 60 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 1lq8A1 LEU 60 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.51 1lq8A1 SER 61 H 0.03 0.62 -0.23 -0.55 8.46 8.33 1lq8A1 SER 61 HA 0.01 -0.06 0.32 -0.75 4.49 4.00 1lq8A1 SER 61 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 1lq8A1 SER 61 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 1lq8A1 LEU 62 H 0.08 0.38 -0.75 -0.55 8.37 7.53 1lq8A1 LEU 62 HA 0.07 -0.03 0.35 -0.75 4.35 3.98 1lq8A1 LEU 62 HB2 0.04 0.38 0.17 -0.04 1.64 2.19 1lq8A1 LEU 62 HB3 0.30 -0.06 -0.08 -0.04 1.64 1.76 1lq8A1 LEU 62 HG -0.05 -0.08 -0.01 -0.04 1.64 1.46 1lq8A1 LEU 62 HD13 -0.34 0.00 -0.00 -0.04 0.93 0.55 1lq8A1 LEU 62 HD23 -0.25 0.00 -0.08 -0.04 0.89 0.52 1lq8A1 GLY 63 H -0.02 0.47 -0.38 -0.55 8.43 7.96 1lq8A1 GLY 63 HA2 -0.06 0.16 0.74 -0.51 4.01 4.34 1lq8A1 GLY 63 HA3 -0.36 -0.04 0.08 -0.51 4.01 3.18 1lq8A1 ALA 64 H -0.02 0.57 -0.30 -0.55 8.40 8.10 1lq8A1 ALA 64 HA -0.07 0.23 1.08 -0.75 4.34 4.83 1lq8A1 ALA 64 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1lq8A1 GLY 65 H -0.04 0.51 0.34 -0.55 8.43 8.69 1lq8A1 GLY 65 HA2 -0.01 0.29 0.92 -0.51 4.01 4.69 1lq8A1 GLY 65 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.79 1lq8A1 SER 66 H -0.01 0.18 0.16 -0.55 8.46 8.25 1lq8A1 SER 66 HA -0.01 0.13 0.36 -0.75 4.49 4.22 1lq8A1 SER 66 HB2 -0.01 0.09 0.07 -0.04 3.95 4.06 1lq8A1 SER 66 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.86 1lq8A1 SER 67 H -0.01 0.19 0.24 -0.55 8.46 8.33 1lq8A1 SER 67 HA -0.01 0.13 0.48 -0.75 4.49 4.34 1lq8A1 SER 67 HB2 -0.01 0.06 0.13 -0.04 3.95 4.10 1lq8A1 SER 67 HB3 -0.01 0.05 0.17 -0.04 3.93 4.09 1lq8A1 THR 68 H -0.01 0.20 -0.00 -0.55 8.28 7.92 1lq8A1 THR 68 HA -0.02 -0.03 0.51 -0.75 4.39 4.10 1lq8A1 THR 68 HB -0.04 -0.13 0.11 -0.04 4.32 4.22 1lq8A1 THR 68 HG23 -0.02 0.00 0.16 -0.04 1.22 1.33 1lq8A1 LYS 69 H -0.02 0.64 -0.24 -0.55 8.42 8.24 1lq8A1 LYS 69 HA -0.02 0.04 0.35 -0.75 4.32 3.94 1lq8A1 LYS 69 HB2 -0.01 -0.04 -0.62 -0.04 1.87 1.15 1lq8A1 LYS 69 HB3 -0.01 0.06 -0.37 -0.04 1.79 1.43 1lq8A1 LYS 69 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1lq8A1 LYS 69 HG3 0.01 -0.06 -0.39 -0.04 1.46 0.97 1lq8A1 LYS 69 HD2 0.02 -0.16 0.10 -0.04 1.69 1.61 1lq8A1 LYS 69 HD3 0.02 0.28 0.10 -0.04 1.68 2.03 1lq8A1 LYS 69 HE2 0.04 -0.13 -0.02 -0.04 2.99 2.84 1lq8A1 LYS 69 HE3 0.08 0.05 -0.03 -0.04 2.99 3.04 1lq8A1 MET 70 H -0.01 0.17 -0.70 -0.55 8.47 7.38 1lq8A1 MET 70 HA -0.00 0.10 0.71 -0.75 4.52 4.57 1lq8A1 MET 70 HB2 -0.00 0.06 0.03 -0.04 2.15 2.19 1lq8A1 MET 70 HB3 -0.00 0.09 0.12 -0.04 2.03 2.19 1lq8A1 MET 70 HG2 0.00 0.03 -0.05 -0.04 2.63 2.57 1lq8A1 MET 70 HG3 -0.00 -0.04 0.07 -0.04 2.56 2.55 1lq8A1 MET 70 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.02 1lq8A1 GLN 71 H -0.01 0.44 0.07 -0.55 8.47 8.42 1lq8A1 GLN 71 HA 0.01 0.11 0.47 -0.75 4.36 4.20 1lq8A1 GLN 71 HB2 -0.00 -0.07 0.19 -0.04 2.15 2.23 1lq8A1 GLN 71 HB3 0.02 0.32 0.20 -0.04 2.02 2.53 1lq8A1 GLN 71 HG2 0.01 0.04 0.14 -0.04 2.40 2.55 1lq8A1 GLN 71 HG3 -0.00 0.25 0.18 -0.04 2.39 2.78 1lq8A1 GLN 71 HE21 0.02 -0.08 0.06 -0.04 6.97 6.93 1lq8A1 GLN 71 HE22 0.01 0.10 0.09 -0.04 7.69 7.85 1lq8A1 ILE 72 H -0.02 0.29 -0.31 -0.55 8.25 7.67 1lq8A1 ILE 72 HA -0.02 0.07 0.31 -0.75 4.18 3.79 1lq8A1 ILE 72 HB -0.02 0.08 -0.00 -0.04 1.89 1.91 1lq8A1 ILE 72 HG12 -0.06 -0.03 -0.07 -0.04 1.49 1.28 1lq8A1 ILE 72 HG13 -0.05 0.06 0.03 -0.04 1.21 1.20 1lq8A1 ILE 72 HG23 -0.04 0.01 -0.28 -0.04 0.93 0.58 1lq8A1 ILE 72 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1lq8A1 LEU 73 H -0.01 0.29 -0.22 -0.55 8.37 7.88 1lq8A1 LEU 73 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1lq8A1 LEU 73 HB2 -0.01 0.11 0.19 -0.04 1.64 1.90 1lq8A1 LEU 73 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.54 1lq8A1 LEU 73 HG -0.02 -0.13 0.04 -0.04 1.64 1.49 1lq8A1 LEU 73 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1lq8A1 LEU 73 HD23 0.01 0.12 0.06 -0.04 0.89 1.04 1lq8A1 GLU 74 H -0.00 0.57 -0.22 -0.55 8.60 8.40 1lq8A1 GLU 74 HA 0.01 0.06 0.42 -0.75 4.29 4.03 1lq8A1 GLU 74 HB2 0.01 0.06 0.18 -0.04 2.09 2.31 1lq8A1 GLU 74 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 1lq8A1 GLU 74 HG2 0.00 -0.10 0.07 -0.04 2.34 2.27 1lq8A1 GLU 74 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1lq8A1 GLY 75 H 0.02 0.70 -0.14 -0.55 8.43 8.47 1lq8A1 GLY 75 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 1lq8A1 GLY 75 HA3 0.08 0.02 0.27 -0.51 4.01 3.86 1lq8A1 LEU 76 H -0.04 0.28 -0.72 -0.55 8.37 7.35 1lq8A1 LEU 76 HA -0.23 -0.02 0.60 -0.75 4.35 3.94 1lq8A1 LEU 76 HB2 -0.08 0.11 0.10 -0.04 1.64 1.73 1lq8A1 LEU 76 HB3 -0.10 -0.10 0.01 -0.04 1.64 1.41 1lq8A1 LEU 76 HG -0.22 0.23 -0.05 -0.04 1.64 1.56 1lq8A1 LEU 76 HD13 -0.04 -0.05 -0.13 -0.04 0.93 0.67 1lq8A1 LEU 76 HD23 -0.65 -0.03 -0.02 -0.04 0.89 0.15 1lq8A1 GLY 77 H 0.02 0.51 -0.20 -0.55 8.43 8.21 1lq8A1 GLY 77 HA2 0.03 0.13 0.33 -0.51 4.01 3.99 1lq8A1 GLY 77 HA3 0.04 0.12 0.77 -0.51 4.01 4.44 1lq8A1 LEU 78 H -0.01 0.44 0.14 -0.55 8.37 8.39 1lq8A1 LEU 78 HA -0.03 -0.01 0.51 -0.75 4.35 4.07 1lq8A1 LEU 78 HB2 -0.03 0.16 0.10 -0.04 1.64 1.83 1lq8A1 LEU 78 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.52 1lq8A1 LEU 78 HG -0.03 -0.16 -0.09 -0.04 1.64 1.32 1lq8A1 LEU 78 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1lq8A1 LEU 78 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1lq8A1 ASN 79 H -0.02 0.06 0.16 -0.55 8.53 8.18 1lq8A1 ASN 79 HA -0.01 0.27 0.37 -0.75 4.76 4.64 1lq8A1 ASN 79 HB2 -0.02 -0.43 -0.06 -0.04 2.88 2.33 1lq8A1 ASN 79 HB3 -0.01 0.28 0.02 -0.04 2.79 3.03 1lq8A1 ASN 79 HD21 -0.01 0.08 0.07 -0.04 7.03 7.13 1lq8A1 ASN 79 HD22 -0.01 -0.08 -0.10 -0.04 7.74 7.51 1lq8A1 LEU 80 H -0.02 0.03 -0.21 -0.55 8.37 7.63 1lq8A1 LEU 80 HA -0.01 -0.12 0.35 -0.75 4.35 3.82 1lq8A1 LEU 80 HB2 -0.01 0.29 -0.22 -0.04 1.64 1.66 1lq8A1 LEU 80 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.70 1lq8A1 LEU 80 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 1lq8A1 LEU 80 HD13 -0.00 -0.04 0.05 -0.04 0.93 0.89 1lq8A1 LEU 80 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.62 1lq8A1 GLN 81 H -0.01 -0.12 -1.56 -0.55 8.47 6.23 1lq8A1 GLN 81 HA -0.01 -0.05 0.26 -0.75 4.36 3.81 1lq8A1 GLN 81 HB2 -0.01 0.16 -0.06 -0.04 2.15 2.20 1lq8A1 GLN 81 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1lq8A1 GLN 81 HG2 -0.00 0.00 -0.01 -0.04 2.40 2.35 1lq8A1 GLN 81 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 1lq8A1 GLN 81 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 1lq8A1 GLN 81 HE22 -0.01 0.03 -0.18 -0.04 7.69 7.49 1lq8A1 LYS 82 H -0.01 0.17 -0.26 -0.55 8.42 7.76 1lq8A1 LYS 82 HA -0.01 0.07 0.32 -0.75 4.32 3.94 1lq8A1 LYS 82 HB2 -0.01 0.68 0.76 -0.04 1.87 3.26 1lq8A1 LYS 82 HB3 -0.02 -0.10 -0.02 -0.04 1.79 1.61 1lq8A1 LYS 82 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.50 1lq8A1 LYS 82 HG3 -0.01 0.05 0.09 -0.04 1.46 1.54 1lq8A1 LYS 82 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.56 1lq8A1 LYS 82 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1lq8A1 LYS 82 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1lq8A1 LYS 82 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1lq8A1 SER 83 H -0.02 0.16 -0.18 -0.55 8.46 7.87 1lq8A1 SER 83 HA -0.03 0.21 0.74 -0.75 4.49 4.65 1lq8A1 SER 83 HB2 -0.04 -0.22 0.10 -0.04 3.95 3.76 1lq8A1 SER 83 HB3 -0.05 0.02 -0.07 -0.04 3.93 3.78 1lq8A1 SER 84 H -0.03 0.25 0.05 -0.55 8.46 8.18 1lq8A1 SER 84 HA -0.02 0.22 0.94 -0.75 4.49 4.88 1lq8A1 SER 84 HB2 -0.01 0.05 -0.16 -0.04 3.95 3.79 1lq8A1 SER 84 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1lq8A1 GLU 85 H -0.02 0.25 0.05 -0.55 8.60 8.33 1lq8A1 GLU 85 HA -0.09 0.07 0.36 -0.75 4.29 3.88 1lq8A1 GLU 85 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1lq8A1 GLU 85 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1lq8A1 GLU 85 HG2 0.13 0.04 -0.12 -0.04 2.34 2.35 1lq8A1 GLU 85 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1lq8A1 LYS 86 H 0.03 0.10 -0.09 -0.55 8.42 7.91 1lq8A1 LYS 86 HA 0.19 0.06 0.50 -0.75 4.32 4.33 1lq8A1 LYS 86 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1lq8A1 LYS 86 HB3 0.06 0.03 0.07 -0.04 1.79 1.92 1lq8A1 LYS 86 HG2 0.11 0.03 0.04 -0.04 1.46 1.60 1lq8A1 LYS 86 HG3 0.06 -0.06 0.04 -0.04 1.46 1.47 1lq8A1 LYS 86 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1lq8A1 LYS 86 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1lq8A1 LYS 86 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1lq8A1 LYS 86 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1lq8A1 GLU 87 H -0.02 1.04 0.09 -0.55 8.60 9.16 1lq8A1 GLU 87 HA -0.02 0.10 0.46 -0.75 4.29 4.07 1lq8A1 GLU 87 HB2 -0.04 -0.21 0.15 -0.04 2.09 1.95 1lq8A1 GLU 87 HB3 -0.06 0.04 -0.09 -0.04 1.99 1.85 1lq8A1 GLU 87 HG2 -0.02 0.02 0.07 -0.04 2.34 2.36 1lq8A1 GLU 87 HG3 -0.03 0.06 0.08 -0.04 2.34 2.41 1lq8A1 LEU 88 H -0.12 0.19 -0.52 -0.55 8.37 7.37 1lq8A1 LEU 88 HA -0.19 0.04 0.33 -0.75 4.35 3.78 1lq8A1 LEU 88 HB2 -0.18 -0.15 0.02 -0.04 1.64 1.29 1lq8A1 LEU 88 HB3 -0.42 0.16 0.07 -0.04 1.64 1.40 1lq8A1 LEU 88 HG -0.13 -0.03 -0.04 -0.04 1.64 1.40 1lq8A1 LEU 88 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.75 1lq8A1 LEU 88 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.70 1lq8A1 HIS 89 H -0.20 0.30 -0.11 -0.55 8.41 7.86 1lq8A1 HIS 89 HA 0.16 0.07 0.44 -0.75 4.63 4.55 1lq8A1 HIS 89 HB2 0.06 0.05 0.14 -0.04 3.26 3.47 1lq8A1 HIS 89 HB3 0.09 0.02 0.02 -0.04 3.20 3.29 1lq8A1 HIS 89 HD2 0.08 -0.10 -0.10 -0.04 6.97 6.81 1lq8A1 HIS 89 HE1 0.15 0.31 -0.01 -0.04 7.75 8.16 1lq8A1 ARG 90 H 0.05 0.61 -0.06 -0.55 8.46 8.51 1lq8A1 ARG 90 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1lq8A1 ARG 90 HB2 -0.02 0.03 0.16 -0.04 1.90 2.04 1lq8A1 ARG 90 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1lq8A1 ARG 90 HG2 0.04 0.24 0.10 -0.04 1.67 2.00 1lq8A1 ARG 90 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.55 1lq8A1 ARG 90 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1lq8A1 ARG 90 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1lq8A1 GLY 91 H -0.07 0.41 -0.44 -0.55 8.43 7.78 1lq8A1 GLY 91 HA2 -0.07 0.02 0.43 -0.51 4.01 3.88 1lq8A1 GLY 91 HA3 -0.17 0.06 0.30 -0.51 4.01 3.69 1lq8A1 PHE 92 H -0.09 0.47 0.02 -0.55 8.34 8.19 1lq8A1 PHE 92 HA -0.04 -0.03 0.42 -0.75 4.62 4.21 1lq8A1 PHE 92 HB2 -0.14 0.08 0.14 -0.04 3.15 3.19 1lq8A1 PHE 92 HB3 -0.16 0.04 -0.02 -0.04 3.06 2.87 1lq8A1 PHE 92 HD2 0.09 0.01 -0.03 -0.04 7.28 7.31 1lq8A1 PHE 92 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.25 1lq8A1 PHE 92 HZ 0.01 -0.10 -0.26 -0.04 7.32 6.93 1lq8A1 GLN 93 H -0.04 0.56 -0.27 -0.55 8.47 8.17 1lq8A1 GLN 93 HA -0.14 0.25 0.49 -0.75 4.36 4.20 1lq8A1 GLN 93 HB2 -0.12 -0.01 0.17 -0.04 2.15 2.15 1lq8A1 GLN 93 HB3 -0.04 0.03 0.20 -0.04 2.02 2.17 1lq8A1 GLN 93 HG2 -0.04 -0.05 -0.20 -0.04 2.40 2.07 1lq8A1 GLN 93 HG3 -0.07 0.14 0.10 -0.04 2.39 2.53 1lq8A1 GLN 93 HE21 -0.02 -0.13 -0.11 -0.04 6.97 6.67 1lq8A1 GLN 93 HE22 -0.04 0.38 -0.03 -0.04 7.69 7.96 1lq8A1 GLN 94 H -0.02 0.56 -0.08 -0.55 8.47 8.38 1lq8A1 GLN 94 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 1lq8A1 GLN 94 HB2 -0.02 0.03 0.19 -0.04 2.15 2.31 1lq8A1 GLN 94 HB3 -0.02 0.14 0.25 -0.04 2.02 2.35 1lq8A1 GLN 94 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1lq8A1 GLN 94 HG3 0.00 -0.00 -0.18 -0.04 2.39 2.17 1lq8A1 GLN 94 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1lq8A1 GLN 94 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 1lq8A1 LEU 95 H 0.02 0.58 -0.10 -0.55 8.37 8.34 1lq8A1 LEU 95 HA 0.04 -0.04 0.37 -0.75 4.35 3.97 1lq8A1 LEU 95 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 1lq8A1 LEU 95 HB3 0.14 0.18 0.21 -0.04 1.64 2.13 1lq8A1 LEU 95 HG 0.11 0.04 -0.16 -0.04 1.64 1.59 1lq8A1 LEU 95 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1lq8A1 LEU 95 HD23 0.21 -0.04 -0.03 -0.04 0.89 0.99 1lq8A1 LEU 96 H 0.04 0.68 -0.03 -0.55 8.37 8.51 1lq8A1 LEU 96 HA 0.03 -0.06 0.41 -0.75 4.35 3.97 1lq8A1 LEU 96 HB2 -0.03 0.18 0.17 -0.04 1.64 1.92 1lq8A1 LEU 96 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1lq8A1 LEU 96 HG 0.01 -0.05 0.06 -0.04 1.64 1.63 1lq8A1 LEU 96 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.79 1lq8A1 LEU 96 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1lq8A1 GLN 97 H 0.01 0.46 -0.28 -0.55 8.47 8.11 1lq8A1 GLN 97 HA 0.02 0.05 0.60 -0.75 4.36 4.28 1lq8A1 GLN 97 HB2 0.00 0.06 0.21 -0.04 2.15 2.38 1lq8A1 GLN 97 HB3 0.01 -0.11 0.04 -0.04 2.02 1.92 1lq8A1 GLN 97 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1lq8A1 GLN 97 HG3 -0.01 0.18 0.03 -0.04 2.39 2.55 1lq8A1 GLN 97 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.80 1lq8A1 GLN 97 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 1lq8A1 GLU 98 H 0.03 0.68 0.08 -0.55 8.60 8.84 1lq8A1 GLU 98 HA 0.03 -0.02 0.42 -0.75 4.29 3.96 1lq8A1 GLU 98 HB2 0.04 0.10 0.12 -0.04 2.09 2.30 1lq8A1 GLU 98 HB3 0.04 -0.11 0.14 -0.04 1.99 2.01 1lq8A1 GLU 98 HG2 0.02 -0.07 0.04 -0.04 2.34 2.28 1lq8A1 GLU 98 HG3 0.02 0.14 0.06 -0.04 2.34 2.51 1lq8A1 LEU 99 H 0.05 0.24 -0.82 -0.55 8.37 7.29 1lq8A1 LEU 99 HA 0.09 -0.07 0.54 -0.75 4.35 4.16 1lq8A1 LEU 99 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 1lq8A1 LEU 99 HB3 0.09 0.02 0.14 -0.04 1.64 1.84 1lq8A1 LEU 99 HG 0.06 0.22 0.09 -0.04 1.64 1.97 1lq8A1 LEU 99 HD13 0.06 -0.05 0.19 -0.04 0.93 1.08 1lq8A1 LEU 99 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 1lq8A1 ASN 100 H 0.11 0.08 0.29 -0.55 8.53 8.47 1lq8A1 ASN 100 HA 0.06 0.17 0.91 -0.75 4.76 5.14 1lq8A1 ASN 100 HB2 0.10 -0.04 0.14 -0.04 2.88 3.04 1lq8A1 ASN 100 HB3 0.06 -0.05 0.17 -0.04 2.79 2.92 1lq8A1 ASN 100 HD21 0.03 -0.02 0.05 -0.04 7.03 7.06 1lq8A1 ASN 100 HD22 0.06 -0.07 0.09 -0.04 7.74 7.78 1lq8A1 GLN 101 H 0.05 0.05 0.17 -0.55 8.47 8.20 1lq8A1 GLN 101 HA 0.06 0.13 0.48 -0.75 4.36 4.27 1lq8A1 GLN 101 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1lq8A1 GLN 101 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1lq8A1 GLN 101 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 1lq8A1 GLN 101 HG3 0.04 0.04 0.05 -0.04 2.39 2.47 1lq8A1 GLN 101 HE21 0.03 0.08 0.09 -0.04 6.97 7.13 1lq8A1 GLN 101 HE22 0.03 0.02 0.02 -0.04 7.69 7.73 1lq8A1 PRO 102 HA 0.06 0.04 0.55 -0.51 4.44 4.58 1lq8A1 PRO 102 HB2 0.02 -0.02 0.25 -0.04 2.28 2.49 1lq8A1 PRO 102 HB3 0.02 0.00 0.14 -0.04 2.02 2.13 1lq8A1 PRO 102 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 1lq8A1 PRO 102 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1lq8A1 PRO 102 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1lq8A1 PRO 102 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1lq8A1 ARG 103 H 0.13 0.18 0.42 -0.55 8.46 8.64 1lq8A1 ARG 103 HA 0.06 -0.00 0.40 -0.75 4.34 4.04 1lq8A1 ARG 103 HB2 0.12 0.07 0.20 -0.04 1.90 2.25 1lq8A1 ARG 103 HB3 0.16 0.05 0.10 -0.04 1.80 2.07 1lq8A1 ARG 103 HG2 0.04 -0.22 0.22 -0.04 1.67 1.67 1lq8A1 ARG 103 HG3 0.03 0.01 0.11 -0.04 1.67 1.78 1lq8A1 ARG 103 HD2 0.03 0.11 0.03 -0.04 3.22 3.35 1lq8A1 ARG 103 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.18 1lq8A1 ASP 104 H 0.05 0.14 0.13 -0.55 8.40 8.17 1lq8A1 ASP 104 HA 0.03 0.15 0.88 -0.75 4.63 4.95 1lq8A1 ASP 104 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 1lq8A1 ASP 104 HB3 0.03 -0.00 0.20 -0.04 2.70 2.89 1lq8A1 GLY 105 H 0.02 0.21 0.12 -0.55 8.43 8.23 1lq8A1 GLY 105 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.77 1lq8A1 GLY 105 HA3 0.04 0.10 0.54 -0.51 4.01 4.18 1lq8A1 PHE 106 H 0.06 0.19 -0.35 -0.55 8.34 7.69 1lq8A1 PHE 106 HA -0.22 0.19 0.69 -0.75 4.62 4.52 1lq8A1 PHE 106 HB2 -0.06 0.50 0.03 -0.04 3.15 3.58 1lq8A1 PHE 106 HB3 -0.03 -0.14 -0.09 -0.04 3.06 2.75 1lq8A1 PHE 106 HD2 -0.04 0.02 -0.26 -0.04 7.28 6.96 1lq8A1 PHE 106 HE2 0.13 -0.00 -0.24 -0.04 7.38 7.22 1lq8A1 PHE 106 HZ 0.16 0.11 -0.10 -0.04 7.32 7.45 1lq8A1 GLN 107 H -1.00 0.59 0.30 -0.55 8.47 7.81 1lq8A1 GLN 107 HA -0.07 0.10 0.71 -0.75 4.36 4.34 1lq8A1 GLN 107 HB2 -0.04 0.05 -0.12 -0.04 2.15 2.01 1lq8A1 GLN 107 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 1lq8A1 GLN 107 HG2 0.07 0.05 -0.42 -0.04 2.40 2.06 1lq8A1 GLN 107 HG3 0.05 0.04 0.01 -0.04 2.39 2.44 1lq8A1 GLN 107 HE21 0.09 -0.00 -0.06 -0.04 6.97 6.95 1lq8A1 GLN 107 HE22 0.07 -0.03 -0.07 -0.04 7.69 7.62 1lq8A1 LEU 108 H 0.02 0.34 0.15 -0.55 8.37 8.34 1lq8A1 LEU 108 HA 0.02 0.39 1.08 -0.75 4.35 5.08 1lq8A1 LEU 108 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 1lq8A1 LEU 108 HB3 0.19 -0.02 0.14 -0.04 1.64 1.91 1lq8A1 LEU 108 HG 0.12 0.01 -0.27 -0.04 1.64 1.46 1lq8A1 LEU 108 HD13 0.11 0.03 0.03 -0.04 0.93 1.05 1lq8A1 LEU 108 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1lq8A1 SER 109 H 0.18 0.51 0.36 -0.55 8.46 8.96 1lq8A1 SER 109 HA 0.13 0.21 0.91 -0.75 4.49 4.99 1lq8A1 SER 109 HB2 0.22 0.02 0.01 -0.04 3.95 4.17 1lq8A1 SER 109 HB3 0.14 0.07 0.01 -0.04 3.93 4.10 1lq8A1 LEU 110 H 0.09 0.34 0.21 -0.55 8.37 8.46 1lq8A1 LEU 110 HA -0.06 0.24 1.07 -0.75 4.35 4.84 1lq8A1 LEU 110 HB2 0.04 0.00 0.04 -0.04 1.64 1.68 1lq8A1 LEU 110 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 1lq8A1 LEU 110 HG 0.03 -0.05 -0.07 -0.04 1.64 1.51 1lq8A1 LEU 110 HD13 -0.03 0.06 0.09 -0.04 0.93 1.00 1lq8A1 LEU 110 HD23 0.07 0.02 -0.13 -0.04 0.89 0.80 1lq8A1 GLY 111 H -0.99 0.36 0.32 -0.55 8.43 7.56 1lq8A1 GLY 111 HA2 -0.14 0.30 0.96 -0.51 4.01 4.63 1lq8A1 GLY 111 HA3 -0.44 -0.00 0.31 -0.51 4.01 3.37 1lq8A1 ASN 112 H 0.02 0.39 0.27 -0.55 8.53 8.67 1lq8A1 ASN 112 HA 0.05 0.26 1.11 -0.75 4.76 5.42 1lq8A1 ASN 112 HB2 0.05 0.13 0.02 -0.04 2.88 3.03 1lq8A1 ASN 112 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 1lq8A1 ASN 112 HD21 0.15 -0.07 -0.09 -0.04 7.03 6.98 1lq8A1 ASN 112 HD22 0.16 0.43 0.06 -0.04 7.74 8.35 1lq8A1 ALA 113 H 0.18 0.70 0.42 -0.55 8.40 9.16 1lq8A1 ALA 113 HA -0.03 0.22 0.96 -0.75 4.34 4.73 1lq8A1 ALA 113 HB3 0.17 -0.01 -0.08 -0.04 1.41 1.45 1lq8A1 LEU 114 H -0.22 0.88 0.35 -0.55 8.37 8.83 1lq8A1 LEU 114 HA 0.14 0.14 1.03 -0.75 4.35 4.91 1lq8A1 LEU 114 HB2 -0.12 0.17 0.15 -0.04 1.64 1.80 1lq8A1 LEU 114 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.44 1lq8A1 LEU 114 HG -0.03 0.02 -0.15 -0.04 1.64 1.44 1lq8A1 LEU 114 HD13 -0.15 0.00 -0.11 -0.04 0.93 0.63 1lq8A1 LEU 114 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.96 1lq8A1 PHE 115 H 0.39 0.55 0.23 -0.55 8.34 8.96 1lq8A1 PHE 115 HA 0.14 0.37 0.98 -0.75 4.62 5.36 1lq8A1 PHE 115 HB2 0.27 -0.06 0.21 -0.04 3.15 3.53 1lq8A1 PHE 115 HB3 0.12 -0.03 -0.05 -0.04 3.06 3.06 1lq8A1 PHE 115 HD2 0.07 0.09 -0.17 -0.04 7.28 7.23 1lq8A1 PHE 115 HE2 -0.16 0.01 -0.17 -0.04 7.38 7.01 1lq8A1 PHE 115 HZ -0.68 0.03 -0.10 -0.04 7.32 6.53 1lq8A1 THR 116 H 0.14 0.45 0.12 -0.55 8.28 8.44 1lq8A1 THR 116 HA 0.29 0.16 1.08 -0.75 4.39 5.17 1lq8A1 THR 116 HB 0.09 0.02 0.02 -0.04 4.32 4.40 1lq8A1 THR 116 HG23 0.10 0.04 -0.05 -0.04 1.22 1.27 1lq8A1 ASP 117 H 0.33 0.65 0.33 -0.55 8.40 9.16 1lq8A1 ASP 117 HA 0.28 0.30 0.54 -0.75 4.63 5.00 1lq8A1 ASP 117 HB2 0.41 0.07 0.26 -0.04 2.71 3.41 1lq8A1 ASP 117 HB3 0.22 -0.01 0.09 -0.04 2.70 2.95 1lq8A1 LEU 118 H 0.09 0.09 0.29 -0.55 8.37 8.30 1lq8A1 LEU 118 HA 0.06 0.15 0.46 -0.75 4.35 4.26 1lq8A1 LEU 118 HB2 0.04 -0.11 0.15 -0.04 1.64 1.69 1lq8A1 LEU 118 HB3 0.03 0.04 -0.00 -0.04 1.64 1.67 1lq8A1 LEU 118 HG 0.02 0.04 -0.00 -0.04 1.64 1.65 1lq8A1 LEU 118 HD13 0.03 0.04 -0.15 -0.04 0.93 0.82 1lq8A1 LEU 118 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1lq8A1 VAL 119 H 0.08 -0.01 -0.24 -0.55 8.24 7.52 1lq8A1 VAL 119 HA 0.03 0.30 0.99 -0.75 4.13 4.70 1lq8A1 VAL 119 HB -0.00 -0.00 0.14 -0.04 2.12 2.21 1lq8A1 VAL 119 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 1lq8A1 VAL 119 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1lq8A1 VAL 120 H 0.11 0.49 -0.25 -0.55 8.24 8.04 1lq8A1 VAL 120 HA 0.27 0.13 0.76 -0.75 4.13 4.54 1lq8A1 VAL 120 HB 0.29 0.01 0.01 -0.04 2.12 2.38 1lq8A1 VAL 120 HG13 0.26 -0.03 -0.18 -0.04 0.97 0.98 1lq8A1 VAL 120 HG23 0.15 0.03 -0.10 -0.04 0.95 0.98 1lq8A1 ASP 121 H 0.86 0.14 0.15 -0.55 8.40 9.00 1lq8A1 ASP 121 HA 0.09 0.22 0.90 -0.75 4.63 5.09 1lq8A1 ASP 121 HB2 0.31 -0.09 0.08 -0.04 2.71 2.96 1lq8A1 ASP 121 HB3 0.09 0.07 -0.04 -0.04 2.70 2.78 1lq8A1 LEU 122 H 0.02 0.19 0.14 -0.55 8.37 8.18 1lq8A1 LEU 122 HA -0.10 0.28 1.01 -0.75 4.35 4.79 1lq8A1 LEU 122 HB2 0.05 -0.05 0.04 -0.04 1.64 1.65 1lq8A1 LEU 122 HB3 0.12 0.10 0.13 -0.04 1.64 1.94 1lq8A1 LEU 122 HG 0.02 -0.09 -0.25 -0.04 1.64 1.28 1lq8A1 LEU 122 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1lq8A1 LEU 122 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 1lq8A1 GLN 123 H -0.05 0.50 -0.03 -0.55 8.47 8.34 1lq8A1 GLN 123 HA -0.01 0.01 0.38 -0.75 4.36 3.99 1lq8A1 GLN 123 HB2 0.03 0.05 0.08 -0.04 2.15 2.28 1lq8A1 GLN 123 HB3 -0.00 -0.10 0.04 -0.04 2.02 1.91 1lq8A1 GLN 123 HG2 -0.10 -0.05 -0.72 -0.04 2.40 1.48 1lq8A1 GLN 123 HG3 -0.07 0.16 -0.27 -0.04 2.39 2.17 1lq8A1 GLN 123 HE21 -0.05 -0.08 -0.14 -0.04 6.97 6.66 1lq8A1 GLN 123 HE22 -0.08 0.51 -0.22 -0.04 7.69 7.86 1lq8A1 ASP 124 H 0.00 0.15 0.18 -0.55 8.40 8.19 1lq8A1 ASP 124 HA -0.00 0.12 0.36 -0.75 4.63 4.35 1lq8A1 ASP 124 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 1lq8A1 ASP 124 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1lq8A1 THR 125 H 0.01 0.08 -0.16 -0.55 8.28 7.66 1lq8A1 THR 125 HA -0.01 0.06 0.38 -0.75 4.39 4.07 1lq8A1 THR 125 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1lq8A1 THR 125 HG23 0.00 -0.01 0.05 -0.04 1.22 1.23 1lq8A1 PHE 126 H 0.12 0.15 -0.19 -0.55 8.34 7.87 1lq8A1 PHE 126 HA -0.08 0.05 0.27 -0.75 4.62 4.11 1lq8A1 PHE 126 HB2 -0.10 0.31 0.11 -0.04 3.15 3.43 1lq8A1 PHE 126 HB3 -0.10 0.05 0.16 -0.04 3.06 3.13 1lq8A1 PHE 126 HD2 -0.12 0.01 -0.17 -0.04 7.28 6.96 1lq8A1 PHE 126 HE2 -0.15 0.08 -0.11 -0.04 7.38 7.16 1lq8A1 PHE 126 HZ -0.12 -0.01 -0.14 -0.04 7.32 7.01 1lq8A1 VAL 127 H 0.01 0.48 -0.16 -0.55 8.24 8.02 1lq8A1 VAL 127 HA -0.35 0.01 0.32 -0.75 4.13 3.36 1lq8A1 VAL 127 HB -0.05 0.05 0.06 -0.04 2.12 2.14 1lq8A1 VAL 127 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 1lq8A1 VAL 127 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 1lq8A1 SER 128 H -0.08 0.68 -0.15 -0.55 8.46 8.36 1lq8A1 SER 128 HA -0.08 0.01 0.42 -0.75 4.49 4.09 1lq8A1 SER 128 HB2 -0.04 0.22 0.16 -0.04 3.95 4.24 1lq8A1 SER 128 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 1lq8A1 ALA 129 H -0.11 0.78 0.04 -0.55 8.40 8.57 1lq8A1 ALA 129 HA -0.05 -0.06 0.42 -0.75 4.34 3.89 1lq8A1 ALA 129 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1lq8A1 MET 130 H -0.33 0.61 -0.23 -0.55 8.47 7.97 1lq8A1 MET 130 HA -0.15 -0.01 0.35 -0.75 4.52 3.95 1lq8A1 MET 130 HB2 -0.48 0.15 0.12 -0.04 2.15 1.90 1lq8A1 MET 130 HB3 -0.30 -0.04 -0.11 -0.04 2.03 1.54 1lq8A1 MET 130 HG2 -1.00 0.06 -0.01 -0.04 2.63 1.63 1lq8A1 MET 130 HG3 -1.31 -0.07 -0.12 -0.04 2.56 1.02 1lq8A1 MET 130 HE3 -0.64 -0.00 -0.07 -0.04 2.10 1.35 1lq8A1 LYS 131 H -0.13 0.52 -0.14 -0.55 8.42 8.11 1lq8A1 LYS 131 HA -0.06 0.03 0.56 -0.75 4.32 4.09 1lq8A1 LYS 131 HB2 -0.08 0.06 0.19 -0.04 1.87 2.01 1lq8A1 LYS 131 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.65 1lq8A1 LYS 131 HG2 -0.11 0.16 0.03 -0.04 1.46 1.51 1lq8A1 LYS 131 HG3 -0.13 0.06 0.03 -0.04 1.46 1.38 1lq8A1 LYS 131 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.48 1lq8A1 LYS 131 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 1lq8A1 LYS 131 HE2 -0.12 0.02 -0.01 -0.04 2.99 2.84 1lq8A1 LYS 131 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.76 1lq8A1 THR 132 H -0.04 0.61 0.02 -0.55 8.28 8.32 1lq8A1 THR 132 HA -0.02 0.11 0.56 -0.75 4.39 4.28 1lq8A1 THR 132 HB -0.03 0.00 0.16 -0.04 4.32 4.41 1lq8A1 THR 132 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1lq8A1 LEU 133 H 0.01 0.44 0.16 -0.55 8.37 8.44 1lq8A1 LEU 133 HA -0.08 0.07 0.52 -0.75 4.35 4.10 1lq8A1 LEU 133 HB2 0.16 0.18 0.11 -0.04 1.64 2.04 1lq8A1 LEU 133 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.31 1lq8A1 LEU 133 HG 0.02 -0.08 -0.01 -0.04 1.64 1.53 1lq8A1 LEU 133 HD13 -0.00 0.00 -0.10 -0.04 0.93 0.79 1lq8A1 LEU 133 HD23 -0.01 -0.03 0.07 -0.04 0.89 0.87 1lq8A1 TYR 134 H 0.14 0.23 -0.28 -0.55 8.29 7.83 1lq8A1 TYR 134 HA -0.01 0.25 0.97 -0.75 4.56 5.00 1lq8A1 TYR 134 HB2 -0.09 0.14 0.10 -0.04 3.06 3.17 1lq8A1 TYR 134 HB3 -0.06 -0.06 0.07 -0.04 2.98 2.88 1lq8A1 TYR 134 HD2 -0.10 0.04 -0.13 -0.04 7.15 6.93 1lq8A1 TYR 134 HE2 -0.17 -0.05 -0.10 -0.04 6.85 6.48 1lq8A1 LEU 135 H 0.01 0.18 -0.36 -0.55 8.37 7.66 1lq8A1 LEU 135 HA -0.01 0.18 0.40 -0.75 4.35 4.17 1lq8A1 LEU 135 HB2 0.02 0.14 -0.18 -0.04 1.64 1.57 1lq8A1 LEU 135 HB3 0.02 -0.08 0.24 -0.04 1.64 1.78 1lq8A1 LEU 135 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 1lq8A1 LEU 135 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 1lq8A1 LEU 135 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1lq8A1 ALA 136 H -0.01 0.31 -0.13 -0.55 8.40 8.02 1lq8A1 ALA 136 HA 0.00 0.27 0.61 -0.75 4.34 4.46 1lq8A1 ALA 136 HB3 -0.07 -0.06 -0.24 -0.04 1.41 1.00 1lq8A1 ASP 137 H -0.03 0.56 0.49 -0.55 8.40 8.87 1lq8A1 ASP 137 HA -0.26 0.10 0.62 -0.75 4.63 4.34 1lq8A1 ASP 137 HB2 -0.13 -0.06 0.19 -0.04 2.71 2.67 1lq8A1 ASP 137 HB3 -0.87 -0.04 0.05 -0.04 2.70 1.81 1lq8A1 THR 138 H -0.62 0.23 0.17 -0.55 8.28 7.51 1lq8A1 THR 138 HA -0.41 0.23 1.02 -0.75 4.39 4.48 1lq8A1 THR 138 HB -0.19 -0.03 -0.02 -0.04 4.32 4.04 1lq8A1 THR 138 HG23 -0.18 0.02 -0.21 -0.04 1.22 0.81 1lq8A1 PHE 139 H -0.42 0.75 0.34 -0.55 8.34 8.45 1lq8A1 PHE 139 HA -0.16 0.22 1.01 -0.75 4.62 4.94 1lq8A1 PHE 139 HB2 -0.77 -0.07 0.06 -0.04 3.15 2.33 1lq8A1 PHE 139 HB3 -0.16 0.07 -0.01 -0.04 3.06 2.92 1lq8A1 PHE 139 HD2 -0.90 0.02 -0.08 -0.04 7.28 6.28 1lq8A1 PHE 139 HE2 -0.46 0.01 -0.06 -0.04 7.38 6.82 1lq8A1 PHE 139 HZ -0.04 0.03 -0.04 -0.04 7.32 7.23 1lq8A1 PRO 140 HA 0.05 0.20 0.55 -0.51 4.44 4.73 1lq8A1 PRO 140 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.24 1lq8A1 PRO 140 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1lq8A1 PRO 140 HG2 0.05 -0.01 0.13 -0.04 2.03 2.15 1lq8A1 PRO 140 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1lq8A1 PRO 140 HD2 0.11 0.09 0.28 -0.04 3.68 4.12 1lq8A1 PRO 140 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1lq8A1 THR 141 H 0.05 0.82 0.22 -0.55 8.28 8.82 1lq8A1 THR 141 HA -0.06 0.18 0.87 -0.75 4.39 4.62 1lq8A1 THR 141 HB -0.26 -0.02 -0.36 -0.04 4.32 3.64 1lq8A1 THR 141 HG23 -0.93 -0.04 -0.42 -0.04 1.22 -0.21 1lq8A1 ASN 142 H -0.13 0.25 0.02 -0.55 8.53 8.12 1lq8A1 ASN 142 HA -0.01 0.04 0.81 -0.75 4.76 4.85 1lq8A1 ASN 142 HB2 -0.02 0.09 0.08 -0.04 2.88 2.98 1lq8A1 ASN 142 HB3 -0.05 0.05 0.20 -0.04 2.79 2.95 1lq8A1 ASN 142 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1lq8A1 ASN 142 HD22 -0.01 0.07 0.03 -0.04 7.74 7.78 1lq8A1 PHE 143 H 0.13 0.26 0.08 -0.55 8.34 8.25 1lq8A1 PHE 143 HA 0.04 0.11 0.34 -0.75 4.62 4.36 1lq8A1 PHE 143 HB2 0.06 -0.04 0.09 -0.04 3.15 3.21 1lq8A1 PHE 143 HB3 0.05 0.18 0.05 -0.04 3.06 3.30 1lq8A1 PHE 143 HD2 0.07 0.00 -0.14 -0.04 7.28 7.17 1lq8A1 PHE 143 HE2 0.09 0.07 -0.34 -0.04 7.38 7.16 1lq8A1 PHE 143 HZ 0.13 0.01 -0.19 -0.04 7.32 7.22 1lq8A1 ARG 144 H 0.09 -0.00 -0.36 -0.55 8.46 7.63 1lq8A1 ARG 144 HA 0.07 0.17 0.49 -0.75 4.34 4.33 1lq8A1 ARG 144 HB2 0.04 -0.08 0.06 -0.04 1.90 1.88 1lq8A1 ARG 144 HB3 0.03 0.03 -0.03 -0.04 1.80 1.78 1lq8A1 ARG 144 HG2 0.02 0.01 0.03 -0.04 1.67 1.68 1lq8A1 ARG 144 HG3 0.02 0.03 0.08 -0.04 1.67 1.75 1lq8A1 ARG 144 HD2 0.05 -0.09 0.00 -0.04 3.22 3.15 1lq8A1 ARG 144 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1lq8A1 ASP 145 H 0.03 0.30 -0.48 -0.55 8.40 7.70 1lq8A1 ASP 145 HA 0.02 0.14 0.74 -0.75 4.63 4.78 1lq8A1 ASP 145 HB2 0.00 0.05 0.01 -0.04 2.71 2.74 1lq8A1 ASP 145 HB3 -0.01 0.11 0.18 -0.04 2.70 2.93 1lq8A1 SER 146 H 0.05 0.28 -0.07 -0.55 8.46 8.17 1lq8A1 SER 146 HA 0.10 0.12 0.34 -0.75 4.49 4.30 1lq8A1 SER 146 HB2 0.04 -0.08 0.09 -0.04 3.95 3.95 1lq8A1 SER 146 HB3 0.05 0.08 -0.01 -0.04 3.93 4.01 1lq8A1 ALA 147 H 0.02 0.12 -0.11 -0.55 8.40 7.89 1lq8A1 ALA 147 HA 0.01 0.10 0.37 -0.75 4.34 4.06 1lq8A1 ALA 147 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1lq8A1 GLY 148 H -0.01 0.10 -0.26 -0.55 8.43 7.71 1lq8A1 GLY 148 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 1lq8A1 GLY 148 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1lq8A1 ALA 149 H -0.03 0.49 -0.22 -0.55 8.40 8.08 1lq8A1 ALA 149 HA -0.19 0.01 0.38 -0.75 4.34 3.78 1lq8A1 ALA 149 HB3 -0.12 0.05 -0.04 -0.04 1.41 1.26 1lq8A1 MET 150 H -0.01 0.56 -0.13 -0.55 8.47 8.35 1lq8A1 MET 150 HA -0.03 -0.05 0.37 -0.75 4.52 4.06 1lq8A1 MET 150 HB2 -0.00 0.17 0.15 -0.04 2.15 2.43 1lq8A1 MET 150 HB3 -0.01 0.03 -0.08 -0.04 2.03 1.93 1lq8A1 MET 150 HG2 0.02 -0.12 -0.09 -0.04 2.63 2.40 1lq8A1 MET 150 HG3 0.04 0.06 -0.03 -0.04 2.56 2.59 1lq8A1 MET 150 HE3 0.02 0.02 -0.10 -0.04 2.10 2.00 1lq8A1 LYS 151 H -0.03 0.50 -0.14 -0.55 8.42 8.19 1lq8A1 LYS 151 HA -0.03 0.04 0.39 -0.75 4.32 3.96 1lq8A1 LYS 151 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1lq8A1 LYS 151 HB3 -0.03 0.07 0.14 -0.04 1.79 1.92 1lq8A1 LYS 151 HG2 -0.03 0.01 -0.26 -0.04 1.46 1.14 1lq8A1 LYS 151 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1lq8A1 LYS 151 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1lq8A1 LYS 151 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1lq8A1 LYS 151 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1lq8A1 LYS 151 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.87 1lq8A1 GLN 152 H -0.07 0.56 -0.16 -0.55 8.47 8.25 1lq8A1 GLN 152 HA -0.05 0.02 0.33 -0.75 4.36 3.90 1lq8A1 GLN 152 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.13 1lq8A1 GLN 152 HB3 -0.11 0.08 0.18 -0.04 2.02 2.12 1lq8A1 GLN 152 HG2 -0.09 0.00 -0.40 -0.04 2.40 1.86 1lq8A1 GLN 152 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1lq8A1 GLN 152 HE21 0.10 0.20 -0.06 -0.04 6.97 7.17 1lq8A1 GLN 152 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.53 1lq8A1 ILE 153 H -0.21 0.57 -0.17 -0.55 8.25 7.89 1lq8A1 ILE 153 HA -0.47 0.05 0.44 -0.75 4.18 3.46 1lq8A1 ILE 153 HB -0.21 0.01 0.10 -0.04 1.89 1.76 1lq8A1 ILE 153 HG12 -1.87 -0.01 -0.08 -0.04 1.49 -0.51 1lq8A1 ILE 153 HG13 -0.49 0.15 0.05 -0.04 1.21 0.87 1lq8A1 ILE 153 HG23 -0.31 -0.02 -0.16 -0.04 0.93 0.39 1lq8A1 ILE 153 HD13 -0.12 -0.04 -0.14 -0.04 0.88 0.54 1lq8A1 ASN 154 H -0.07 0.82 0.07 -0.55 8.53 8.80 1lq8A1 ASN 154 HA -0.01 -0.11 0.38 -0.75 4.76 4.27 1lq8A1 ASN 154 HB2 -0.03 0.14 0.16 -0.04 2.88 3.11 1lq8A1 ASN 154 HB3 -0.02 0.24 0.13 -0.04 2.79 3.10 1lq8A1 ASN 154 HD21 -0.01 0.26 0.03 -0.04 7.03 7.27 1lq8A1 ASN 154 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 1lq8A1 ASP 155 H -0.03 0.67 -0.26 -0.55 8.40 8.24 1lq8A1 ASP 155 HA -0.03 0.01 0.41 -0.75 4.63 4.27 1lq8A1 ASP 155 HB2 -0.02 0.15 0.11 -0.04 2.71 2.91 1lq8A1 ASP 155 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.55 1lq8A1 TYR 156 H 0.10 0.41 -0.27 -0.55 8.29 7.98 1lq8A1 TYR 156 HA -0.06 0.02 0.44 -0.75 4.56 4.20 1lq8A1 TYR 156 HB2 -0.02 0.04 0.10 -0.04 3.06 3.14 1lq8A1 TYR 156 HB3 0.05 0.14 0.21 -0.04 2.98 3.33 1lq8A1 TYR 156 HD2 0.10 -0.00 -0.10 -0.04 7.15 7.11 1lq8A1 TYR 156 HE2 0.34 -0.00 -0.14 -0.04 6.85 7.00 1lq8A1 VAL 157 H 0.10 0.61 -0.02 -0.55 8.24 8.38 1lq8A1 VAL 157 HA -0.16 -0.00 0.29 -0.75 4.13 3.51 1lq8A1 VAL 157 HB 0.02 0.07 0.07 -0.04 2.12 2.25 1lq8A1 VAL 157 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 1lq8A1 VAL 157 HG23 0.18 0.00 -0.08 -0.04 0.95 1.01 1lq8A1 ALA 158 H -0.05 0.67 -0.18 -0.55 8.40 8.30 1lq8A1 ALA 158 HA -0.06 0.06 0.31 -0.75 4.34 3.89 1lq8A1 ALA 158 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 1lq8A1 LYS 159 H -0.13 0.73 -0.12 -0.55 8.42 8.34 1lq8A1 LYS 159 HA -0.15 -0.05 0.33 -0.75 4.32 3.69 1lq8A1 LYS 159 HB2 -0.10 0.05 0.15 -0.04 1.87 1.92 1lq8A1 LYS 159 HB3 -0.21 0.11 0.21 -0.04 1.79 1.85 1lq8A1 LYS 159 HG2 -0.18 0.00 -0.24 -0.04 1.46 1.00 1lq8A1 LYS 159 HG3 -0.11 -0.06 0.01 -0.04 1.46 1.27 1lq8A1 LYS 159 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1lq8A1 LYS 159 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.55 1lq8A1 LYS 159 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 1lq8A1 LYS 159 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1lq8A1 GLN 160 H -0.47 0.70 -0.17 -0.55 8.47 7.99 1lq8A1 GLN 160 HA -0.48 0.03 0.39 -0.75 4.36 3.54 1lq8A1 GLN 160 HB2 -0.94 0.06 0.04 -0.04 2.15 1.27 1lq8A1 GLN 160 HB3 -1.94 -0.07 -0.02 -0.04 2.02 -0.05 1lq8A1 GLN 160 HG2 -1.10 0.17 0.02 -0.04 2.40 1.45 1lq8A1 GLN 160 HG3 -1.33 -0.08 -0.10 -0.04 2.39 0.84 1lq8A1 GLN 160 HE21 -0.08 -0.00 -0.05 -0.04 6.97 6.79 1lq8A1 GLN 160 HE22 -0.27 -0.01 -0.06 -0.04 7.69 7.31 1lq8A1 THR 161 H -0.24 0.50 -0.39 -0.55 8.28 7.59 1lq8A1 THR 161 HA -0.02 0.17 0.76 -0.75 4.39 4.55 1lq8A1 THR 161 HB 0.16 -0.08 0.15 -0.04 4.32 4.51 1lq8A1 THR 161 HG23 0.06 0.03 -0.10 -0.04 1.22 1.17 1lq8A1 LYS 162 H -0.38 0.39 -0.46 -0.55 8.42 7.42 1lq8A1 LYS 162 HA -0.26 0.09 0.29 -0.75 4.32 3.69 1lq8A1 LYS 162 HB2 -0.75 0.02 -0.26 -0.04 1.87 0.84 1lq8A1 LYS 162 HB3 -0.26 -0.03 0.15 -0.04 1.79 1.60 1lq8A1 LYS 162 HG2 -0.65 -0.04 -0.05 -0.04 1.46 0.67 1lq8A1 LYS 162 HG3 -0.39 0.02 0.02 -0.04 1.46 1.07 1lq8A1 LYS 162 HD2 -0.73 -0.03 -0.20 -0.04 1.69 0.69 1lq8A1 LYS 162 HD3 -2.01 -0.05 -0.14 -0.04 1.68 -0.56 1lq8A1 LYS 162 HE2 -0.33 0.04 0.01 -0.04 2.99 2.66 1lq8A1 LYS 162 HE3 -0.37 0.07 -0.00 -0.04 2.99 2.65 1lq8A1 GLY 163 H -0.12 0.66 -0.28 -0.55 8.43 8.14 1lq8A1 GLY 163 HA2 -0.05 -0.06 0.11 -0.51 4.01 3.50 1lq8A1 GLY 163 HA3 -0.05 0.05 0.33 -0.51 4.01 3.84 1lq8A1 LYS 164 H 0.02 0.59 -0.32 -0.55 8.42 8.16 1lq8A1 LYS 164 HA 0.04 0.12 0.60 -0.75 4.32 4.33 1lq8A1 LYS 164 HB2 0.17 0.04 0.04 -0.04 1.87 2.07 1lq8A1 LYS 164 HB3 0.10 -0.10 -0.05 -0.04 1.79 1.70 1lq8A1 LYS 164 HG2 0.14 0.17 -0.21 -0.04 1.46 1.53 1lq8A1 LYS 164 HG3 0.36 -0.04 -0.11 -0.04 1.46 1.63 1lq8A1 LYS 164 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.62 1lq8A1 LYS 164 HD3 0.06 -0.06 -0.12 -0.04 1.68 1.52 1lq8A1 LYS 164 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 1lq8A1 LYS 164 HE3 0.03 0.09 -0.22 -0.04 2.99 2.85 1lq8A1 ILE 165 H 0.02 0.18 -0.17 -0.55 8.25 7.73 1lq8A1 ILE 165 HA 0.02 0.15 0.74 -0.75 4.18 4.34 1lq8A1 ILE 165 HB 0.03 0.04 -0.06 -0.04 1.89 1.87 1lq8A1 ILE 165 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.27 1lq8A1 ILE 165 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.99 1lq8A1 ILE 165 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.60 1lq8A1 ILE 165 HD13 0.08 0.07 -0.55 -0.04 0.88 0.44 1lq8A1 VAL 166 H 0.00 0.18 -0.14 -0.55 8.24 7.74 1lq8A1 VAL 166 HA -0.02 0.20 0.64 -0.75 4.13 4.20 1lq8A1 VAL 166 HB -0.01 0.00 -0.14 -0.04 2.12 1.92 1lq8A1 VAL 166 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.76 1lq8A1 VAL 166 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 1lq8A1 ASP 167 H -0.00 0.13 -0.10 -0.55 8.40 7.88 1lq8A1 ASP 167 HA -0.01 0.22 0.97 -0.75 4.63 5.06 1lq8A1 ASP 167 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.71 1lq8A1 ASP 167 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 1lq8A1 LEU 168 H 0.00 0.23 -0.24 -0.55 8.37 7.82 1lq8A1 LEU 168 HA 0.01 0.06 0.21 -0.75 4.35 3.88 1lq8A1 LEU 168 HB2 0.02 0.07 -0.09 -0.04 1.64 1.60 1lq8A1 LEU 168 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.52 1lq8A1 LEU 168 HG 0.04 -0.06 -0.25 -0.04 1.64 1.33 1lq8A1 LEU 168 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 1lq8A1 LEU 168 HD23 0.08 0.00 -0.23 -0.04 0.89 0.70 1lq8A1 LEU 169 H 0.00 0.09 -0.12 -0.55 8.37 7.80 1lq8A1 LEU 169 HA 0.01 0.12 0.74 -0.75 4.35 4.47 1lq8A1 LEU 169 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 1lq8A1 LEU 169 HB3 0.02 -0.08 -0.10 -0.04 1.64 1.43 1lq8A1 LEU 169 HG 0.04 -0.00 -0.11 -0.04 1.64 1.52 1lq8A1 LEU 169 HD13 0.03 0.01 -0.25 -0.04 0.93 0.68 1lq8A1 LEU 169 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1lq8A1 LYS 170 H 0.01 0.03 0.06 -0.55 8.42 7.96 1lq8A1 LYS 170 HA 0.00 0.27 0.86 -0.75 4.32 4.71 1lq8A1 LYS 170 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1lq8A1 LYS 170 HB3 0.00 0.01 -0.08 -0.04 1.79 1.69 1lq8A1 LYS 170 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 1lq8A1 LYS 170 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 1lq8A1 LYS 170 HD2 -0.00 0.08 -0.39 -0.04 1.69 1.34 1lq8A1 LYS 170 HD3 -0.00 0.02 -0.20 -0.04 1.68 1.45 1lq8A1 LYS 170 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.85 1lq8A1 LYS 170 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1lq8A1 ASN 171 H 0.01 0.07 -0.05 -0.55 8.53 8.02 1lq8A1 ASN 171 HA 0.01 0.25 0.80 -0.75 4.76 5.07 1lq8A1 ASN 171 HB2 0.01 -0.04 0.12 -0.04 2.88 2.93 1lq8A1 ASN 171 HB3 0.01 0.03 0.03 -0.04 2.79 2.83 1lq8A1 ASN 171 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 1lq8A1 ASN 171 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1lq8A1 LEU 172 H 0.03 0.19 -0.22 -0.55 8.37 7.82 1lq8A1 LEU 172 HA 0.03 -0.08 0.34 -0.75 4.35 3.89 1lq8A1 LEU 172 HB2 0.07 -0.03 -0.00 -0.04 1.64 1.63 1lq8A1 LEU 172 HB3 0.08 0.04 0.06 -0.04 1.64 1.78 1lq8A1 LEU 172 HG 0.10 0.17 -0.12 -0.04 1.64 1.75 1lq8A1 LEU 172 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1lq8A1 LEU 172 HD23 0.38 0.00 -0.13 -0.04 0.89 1.10 1lq8A1 ASP 173 H 0.01 0.01 0.19 -0.55 8.40 8.06 1lq8A1 ASP 173 HA 0.02 0.13 0.38 -0.75 4.63 4.40 1lq8A1 ASP 173 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 1lq8A1 ASP 173 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 1lq8A1 SER 174 H 0.02 0.11 0.20 -0.55 8.46 8.25 1lq8A1 SER 174 HA 0.06 0.29 0.74 -0.75 4.49 4.82 1lq8A1 SER 174 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 1lq8A1 SER 174 HB3 0.03 0.06 0.09 -0.04 3.93 4.06 1lq8A1 ASN 175 H 0.02 -0.01 0.02 -0.55 8.53 8.02 1lq8A1 ASN 175 HA 0.04 0.24 0.53 -0.75 4.76 4.81 1lq8A1 ASN 175 HB2 0.05 0.05 0.07 -0.04 2.88 3.01 1lq8A1 ASN 175 HB3 0.12 -0.30 0.25 -0.04 2.79 2.82 1lq8A1 ASN 175 HD21 0.03 0.11 0.04 -0.04 7.03 7.17 1lq8A1 ASN 175 HD22 0.03 0.04 0.04 -0.04 7.74 7.82 1lq8A1 ALA 176 H -0.02 0.10 -0.84 -0.55 8.40 7.09 1lq8A1 ALA 176 HA -0.16 0.12 0.41 -0.75 4.34 3.96 1lq8A1 ALA 176 HB3 -0.30 0.01 -0.07 -0.04 1.41 1.01 1lq8A1 VAL 177 H -0.17 0.49 0.42 -0.55 8.24 8.43 1lq8A1 VAL 177 HA -0.01 0.13 0.95 -0.75 4.13 4.45 1lq8A1 VAL 177 HB 0.21 -0.07 0.06 -0.04 2.12 2.28 1lq8A1 VAL 177 HG13 0.30 0.05 -0.17 -0.04 0.97 1.11 1lq8A1 VAL 177 HG23 0.12 0.02 -0.15 -0.04 0.95 0.90 1lq8A1 VAL 178 H -0.25 0.23 0.26 -0.55 8.24 7.92 1lq8A1 VAL 178 HA 0.32 0.35 0.61 -0.75 4.13 4.65 1lq8A1 VAL 178 HB 0.08 0.10 0.12 -0.04 2.12 2.38 1lq8A1 VAL 178 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 1lq8A1 VAL 178 HG23 0.10 0.01 -0.21 -0.04 0.95 0.81 1lq8A1 ILE 179 H 0.44 0.60 0.31 -0.55 8.25 9.05 1lq8A1 ILE 179 HA 0.29 0.31 1.11 -0.75 4.18 5.13 1lq8A1 ILE 179 HB 0.35 -0.01 0.06 -0.04 1.89 2.25 1lq8A1 ILE 179 HG12 0.07 -0.01 -0.06 -0.04 1.49 1.45 1lq8A1 ILE 179 HG13 0.07 -0.08 -0.43 -0.04 1.21 0.73 1lq8A1 ILE 179 HG23 0.15 -0.00 -0.33 -0.04 0.93 0.71 1lq8A1 ILE 179 HD13 0.19 -0.01 -0.15 -0.04 0.88 0.88 1lq8A1 MET 180 H 0.33 0.64 0.33 -0.55 8.47 9.22 1lq8A1 MET 180 HA 0.28 0.25 1.00 -0.75 4.52 5.30 1lq8A1 MET 180 HB2 0.39 -0.03 0.04 -0.04 2.15 2.51 1lq8A1 MET 180 HB3 0.35 -0.06 0.22 -0.04 2.03 2.49 1lq8A1 MET 180 HG2 0.15 0.03 -0.23 -0.04 2.63 2.54 1lq8A1 MET 180 HG3 0.15 0.06 -0.02 -0.04 2.56 2.71 1lq8A1 MET 180 HE3 0.18 0.03 -0.18 -0.04 2.10 2.09 1lq8A1 VAL 181 H 0.28 0.88 0.45 -0.55 8.24 9.31 1lq8A1 VAL 181 HA 0.21 0.32 1.32 -0.75 4.13 5.23 1lq8A1 VAL 181 HB 0.50 -0.01 0.06 -0.04 2.12 2.63 1lq8A1 VAL 181 HG13 0.38 -0.01 -0.21 -0.04 0.97 1.09 1lq8A1 VAL 181 HG23 0.25 -0.02 -0.24 -0.04 0.95 0.90 1lq8A1 ASN 182 H 0.17 0.54 0.43 -0.55 8.53 9.13 1lq8A1 ASN 182 HA 0.04 0.35 1.07 -0.75 4.76 5.47 1lq8A1 ASN 182 HB2 0.03 0.01 0.05 -0.04 2.88 2.92 1lq8A1 ASN 182 HB3 0.08 -0.10 0.17 -0.04 2.79 2.90 1lq8A1 ASN 182 HD21 -0.07 -0.03 -0.04 -0.04 7.03 6.84 1lq8A1 ASN 182 HD22 -0.05 -0.00 -0.02 -0.04 7.74 7.63 1lq8A1 TYR 183 H -0.37 0.58 0.38 -0.55 8.29 8.32 1lq8A1 TYR 183 HA 0.08 0.23 1.22 -0.75 4.56 5.34 1lq8A1 TYR 183 HB2 0.05 0.06 0.06 -0.04 3.06 3.18 1lq8A1 TYR 183 HB3 0.06 -0.07 -0.11 -0.04 2.98 2.82 1lq8A1 TYR 183 HD2 0.11 -0.00 -0.35 -0.04 7.15 6.86 1lq8A1 TYR 183 HE2 0.13 0.02 -0.23 -0.04 6.85 6.73 1lq8A1 ILE 184 H 0.25 0.55 0.43 -0.55 8.25 8.93 1lq8A1 ILE 184 HA 0.19 0.34 1.03 -0.75 4.18 4.98 1lq8A1 ILE 184 HB 0.08 -0.03 -0.09 -0.04 1.89 1.81 1lq8A1 ILE 184 HG12 0.07 0.03 -0.28 -0.04 1.49 1.27 1lq8A1 ILE 184 HG13 0.09 0.16 0.08 -0.04 1.21 1.50 1lq8A1 ILE 184 HG23 0.10 -0.02 0.05 -0.04 0.93 1.02 1lq8A1 ILE 184 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1lq8A1 PHE 185 H 0.28 0.60 0.40 -0.55 8.34 9.07 1lq8A1 PHE 185 HA 0.08 0.21 1.26 -0.75 4.62 5.41 1lq8A1 PHE 185 HB2 0.04 0.04 0.05 -0.04 3.15 3.24 1lq8A1 PHE 185 HB3 0.05 -0.03 0.16 -0.04 3.06 3.19 1lq8A1 PHE 185 HD2 -0.03 -0.05 -0.12 -0.04 7.28 7.04 1lq8A1 PHE 185 HE2 -0.08 0.01 -0.16 -0.04 7.38 7.10 1lq8A1 PHE 185 HZ -0.09 -0.03 -0.12 -0.04 7.32 7.04 1lq8A1 PHE 186 H -0.76 0.66 0.41 -0.55 8.34 8.10 1lq8A1 PHE 186 HA -0.44 0.41 1.13 -0.75 4.62 4.97 1lq8A1 PHE 186 HB2 -0.23 -0.02 -0.09 -0.04 3.15 2.77 1lq8A1 PHE 186 HB3 -0.28 -0.00 0.11 -0.04 3.06 2.85 1lq8A1 PHE 186 HD2 -0.35 -0.05 -0.11 -0.04 7.28 6.73 1lq8A1 PHE 186 HE2 -0.46 -0.02 -0.21 -0.04 7.38 6.66 1lq8A1 PHE 186 HZ -1.38 -0.01 -0.23 -0.04 7.32 5.65 1lq8A1 LYS 187 H -0.91 0.63 0.36 -0.55 8.42 7.94 1lq8A1 LYS 187 HA -0.71 0.29 1.02 -0.75 4.32 4.17 1lq8A1 LYS 187 HB2 -0.33 0.01 -0.05 -0.04 1.87 1.45 1lq8A1 LYS 187 HB3 -0.23 -0.03 0.05 -0.04 1.79 1.54 1lq8A1 LYS 187 HG2 -0.25 -0.04 -0.28 -0.04 1.46 0.86 1lq8A1 LYS 187 HG3 -0.26 0.05 0.03 -0.04 1.46 1.24 1lq8A1 LYS 187 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 1lq8A1 LYS 187 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.52 1lq8A1 LYS 187 HE2 -0.07 -0.03 -0.12 -0.04 2.99 2.73 1lq8A1 LYS 187 HE3 -0.08 -0.01 -0.11 -0.04 2.99 2.76 1lq8A1 ALA 188 H -0.69 0.55 0.29 -0.55 8.40 8.00 1lq8A1 ALA 188 HA -0.37 0.18 0.52 -0.75 4.34 3.91 1lq8A1 ALA 188 HB3 -0.79 0.02 -0.05 -0.04 1.41 0.54 1lq8A1 LYS 189 H -0.06 0.55 0.31 -0.55 8.42 8.67 1lq8A1 LYS 189 HA -0.12 0.06 0.67 -0.75 4.32 4.18 1lq8A1 LYS 189 HB2 0.06 0.05 0.18 -0.04 1.87 2.11 1lq8A1 LYS 189 HB3 0.08 0.09 0.18 -0.04 1.79 2.09 1lq8A1 LYS 189 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1lq8A1 LYS 189 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 1lq8A1 LYS 189 HD2 0.04 0.07 0.08 -0.04 1.69 1.84 1lq8A1 LYS 189 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1lq8A1 LYS 189 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 1lq8A1 LYS 189 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.91 1lq8A1 TRP 190 H 0.13 0.66 0.36 -0.55 7.97 8.58 1lq8A1 TRP 190 HA 0.22 0.06 0.47 -0.75 4.62 4.62 1lq8A1 TRP 190 HB2 0.03 -0.03 -0.32 -0.04 3.23 2.87 1lq8A1 TRP 190 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 1lq8A1 TRP 190 HD1 0.25 0.06 -0.57 -0.04 7.22 6.91 1lq8A1 TRP 190 HE1 0.35 0.33 -0.07 -0.04 10.20 10.76 1lq8A1 TRP 190 HE3 -0.26 0.22 -0.17 -0.04 7.59 7.35 1lq8A1 TRP 190 HZ2 0.36 0.02 -0.13 -0.04 7.44 7.64 1lq8A1 TRP 190 HZ3 -0.63 0.08 -0.11 -0.04 7.13 6.43 1lq8A1 TRP 190 HH2 0.32 -0.06 -0.12 -0.04 7.19 7.29 1lq8A1 GLU 191 H 0.34 0.61 0.18 -0.55 8.60 9.18 1lq8A1 GLU 191 HA 0.14 0.02 0.24 -0.75 4.29 3.94 1lq8A1 GLU 191 HB2 0.13 0.04 -0.24 -0.04 2.09 1.98 1lq8A1 GLU 191 HB3 0.07 -0.02 0.02 -0.04 1.99 2.02 1lq8A1 GLU 191 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 1lq8A1 GLU 191 HG3 0.07 0.00 -0.02 -0.04 2.34 2.34 1lq8A1 THR 192 H 0.09 0.19 -0.15 -0.55 8.28 7.86 1lq8A1 THR 192 HA 0.02 0.11 0.79 -0.75 4.39 4.55 1lq8A1 THR 192 HB -0.15 -0.01 0.09 -0.04 4.32 4.21 1lq8A1 THR 192 HG23 -0.10 0.05 -0.04 -0.04 1.22 1.08 1lq8A1 SER 193 H 0.05 0.06 0.04 -0.55 8.46 8.07 1lq8A1 SER 193 HA 0.23 0.13 0.43 -0.75 4.49 4.53 1lq8A1 SER 193 HB2 0.20 0.08 0.28 -0.04 3.95 4.47 1lq8A1 SER 193 HB3 0.16 -0.02 0.18 -0.04 3.93 4.21 1lq8A1 PHE 194 H 0.29 0.45 0.33 -0.55 8.34 8.86 1lq8A1 PHE 194 HA -0.03 0.20 0.82 -0.75 4.62 4.85 1lq8A1 PHE 194 HB2 -0.01 -0.13 0.13 -0.04 3.15 3.11 1lq8A1 PHE 194 HB3 -0.05 0.03 0.03 -0.04 3.06 3.03 1lq8A1 PHE 194 HD2 -0.06 0.12 -0.15 -0.04 7.28 7.15 1lq8A1 PHE 194 HE2 -0.78 -0.00 -0.20 -0.04 7.38 6.36 1lq8A1 PHE 194 HZ -0.60 -0.03 -0.17 -0.04 7.32 6.48 1lq8A1 ASN 195 H 0.11 0.28 0.16 -0.55 8.53 8.54 1lq8A1 ASN 195 HA 0.10 0.06 0.54 -0.75 4.76 4.70 1lq8A1 ASN 195 HB2 0.05 0.08 0.13 -0.04 2.88 3.10 1lq8A1 ASN 195 HB3 0.07 0.05 0.21 -0.04 2.79 3.08 1lq8A1 ASN 195 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1lq8A1 ASN 195 HD22 0.04 0.06 0.02 -0.04 7.74 7.82 1lq8A1 HIS 196 H 0.20 0.22 0.26 -0.55 8.41 8.54 1lq8A1 HIS 196 HA 0.08 0.06 0.32 -0.75 4.63 4.33 1lq8A1 HIS 196 HB2 0.06 0.04 0.20 -0.04 3.26 3.53 1lq8A1 HIS 196 HB3 0.05 0.01 0.05 -0.04 3.20 3.27 1lq8A1 HIS 196 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 1lq8A1 HIS 196 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 1lq8A1 LYS 197 H 0.14 0.03 -0.30 -0.55 8.42 7.74 1lq8A1 LYS 197 HA 0.11 0.15 0.53 -0.75 4.32 4.36 1lq8A1 LYS 197 HB2 0.06 -0.01 -0.01 -0.04 1.87 1.88 1lq8A1 LYS 197 HB3 0.05 0.04 0.12 -0.04 1.79 1.97 1lq8A1 LYS 197 HG2 0.05 0.05 -0.01 -0.04 1.46 1.51 1lq8A1 LYS 197 HG3 0.08 -0.11 0.01 -0.04 1.46 1.41 1lq8A1 LYS 197 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1lq8A1 LYS 197 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1lq8A1 LYS 197 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1lq8A1 LYS 197 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 1lq8A1 GLY 198 H 0.08 0.71 -0.38 -0.55 8.43 8.30 1lq8A1 GLY 198 HA2 0.06 0.11 0.65 -0.51 4.01 4.32 1lq8A1 GLY 198 HA3 0.06 -0.04 0.32 -0.51 4.01 3.85 1lq8A1 THR 199 H 0.06 0.21 -0.30 -0.55 8.28 7.69 1lq8A1 THR 199 HA 0.02 0.35 0.77 -0.75 4.39 4.78 1lq8A1 THR 199 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1lq8A1 THR 199 HG23 -0.03 -0.01 -0.39 -0.04 1.22 0.75 1lq8A1 GLN 200 H 0.04 0.44 0.26 -0.55 8.47 8.66 1lq8A1 GLN 200 HA 0.03 0.15 0.86 -0.75 4.36 4.64 1lq8A1 GLN 200 HB2 0.03 0.03 -0.10 -0.04 2.15 2.07 1lq8A1 GLN 200 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1lq8A1 GLN 200 HG2 0.06 0.11 -0.21 -0.04 2.40 2.33 1lq8A1 GLN 200 HG3 0.04 -0.04 -0.09 -0.04 2.39 2.26 1lq8A1 GLN 200 HE21 0.05 0.12 -0.10 -0.04 6.97 6.99 1lq8A1 GLN 200 HE22 0.06 -0.00 -0.20 -0.04 7.69 7.51 1lq8A1 GLU 201 H 0.02 0.12 0.14 -0.55 8.60 8.32 1lq8A1 GLU 201 HA 0.01 0.10 0.48 -0.75 4.29 4.12 1lq8A1 GLU 201 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1lq8A1 GLU 201 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1lq8A1 GLU 201 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.20 1lq8A1 GLU 201 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 1lq8A1 GLN 202 H 0.01 0.62 0.42 -0.55 8.47 8.98 1lq8A1 GLN 202 HA -0.00 0.08 0.81 -0.75 4.36 4.50 1lq8A1 GLN 202 HB2 0.01 0.06 -0.24 -0.04 2.15 1.95 1lq8A1 GLN 202 HB3 0.02 0.04 -0.03 -0.04 2.02 2.02 1lq8A1 GLN 202 HG2 -0.02 0.04 0.02 -0.04 2.40 2.39 1lq8A1 GLN 202 HG3 -0.02 -0.04 0.12 -0.04 2.39 2.41 1lq8A1 GLN 202 HE21 -0.42 -0.00 -0.04 -0.04 6.97 6.47 1lq8A1 GLN 202 HE22 -0.17 0.01 -0.03 -0.04 7.69 7.46 1lq8A1 ASP 203 H -0.00 0.11 0.12 -0.55 8.40 8.08 1lq8A1 ASP 203 HA -0.05 0.05 0.39 -0.75 4.63 4.27 1lq8A1 ASP 203 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.73 1lq8A1 ASP 203 HB3 -0.37 0.02 -0.12 -0.04 2.70 2.19 1lq8A1 PHE 204 H -0.02 0.50 0.28 -0.55 8.34 8.55 1lq8A1 PHE 204 HA 0.02 0.12 0.88 -0.75 4.62 4.89 1lq8A1 PHE 204 HB2 -0.04 0.04 -0.05 -0.04 3.15 3.07 1lq8A1 PHE 204 HB3 -0.06 0.06 0.17 -0.04 3.06 3.19 1lq8A1 PHE 204 HD2 -0.02 -0.05 -0.22 -0.04 7.28 6.96 1lq8A1 PHE 204 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.22 1lq8A1 PHE 204 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 1lq8A1 TYR 205 H -0.16 0.20 0.05 -0.55 8.29 7.84 1lq8A1 TYR 205 HA -0.02 0.13 0.82 -0.75 4.56 4.73 1lq8A1 TYR 205 HB2 -0.20 -0.03 0.09 -0.04 3.06 2.88 1lq8A1 TYR 205 HB3 -0.09 0.12 -0.16 -0.04 2.98 2.82 1lq8A1 TYR 205 HD2 -0.10 0.08 -0.06 -0.04 7.15 7.03 1lq8A1 TYR 205 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.73 1lq8A1 VAL 206 H 0.11 0.43 0.38 -0.55 8.24 8.61 1lq8A1 VAL 206 HA 0.23 0.03 0.45 -0.75 4.13 4.09 1lq8A1 VAL 206 HB 0.09 -0.03 0.19 -0.04 2.12 2.32 1lq8A1 VAL 206 HG13 0.11 -0.01 -0.00 -0.04 0.97 1.02 1lq8A1 VAL 206 HG23 0.17 0.01 0.05 -0.04 0.95 1.13 1lq8A1 THR 207 H 0.08 0.38 0.16 -0.55 8.28 8.35 1lq8A1 THR 207 HA 0.05 0.24 0.65 -0.75 4.39 4.57 1lq8A1 THR 207 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 1lq8A1 THR 207 HG23 0.05 0.05 -0.09 -0.04 1.22 1.18 1lq8A1 SER 208 H 0.04 0.18 0.11 -0.55 8.46 8.24 1lq8A1 SER 208 HA 0.10 0.13 0.36 -0.75 4.49 4.32 1lq8A1 SER 208 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1lq8A1 SER 208 HB3 -0.00 0.01 0.12 -0.04 3.93 4.01 1lq8A1 GLU 209 H 0.06 -0.08 -0.37 -0.55 8.60 7.66 1lq8A1 GLU 209 HA 0.06 0.28 0.92 -0.75 4.29 4.79 1lq8A1 GLU 209 HB2 0.03 -0.03 -0.00 -0.04 2.09 2.04 1lq8A1 GLU 209 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 1lq8A1 GLU 209 HG2 0.03 -0.10 -0.16 -0.04 2.34 2.07 1lq8A1 GLU 209 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 1lq8A1 THR 210 H 0.05 -0.03 -0.13 -0.55 8.28 7.62 1lq8A1 THR 210 HA 0.01 0.22 0.91 -0.75 4.39 4.78 1lq8A1 THR 210 HB 0.04 -0.12 0.21 -0.04 4.32 4.41 1lq8A1 THR 210 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1lq8A1 VAL 211 H -0.03 0.28 0.08 -0.55 8.24 8.01 1lq8A1 VAL 211 HA -0.11 0.25 1.19 -0.75 4.13 4.71 1lq8A1 VAL 211 HB -0.37 0.03 -0.19 -0.04 2.12 1.55 1lq8A1 VAL 211 HG13 -0.11 0.00 -0.02 -0.04 0.97 0.80 1lq8A1 VAL 211 HG23 -0.57 -0.00 -0.28 -0.04 0.95 0.06 1lq8A1 VAL 212 H -0.01 0.75 0.41 -0.55 8.24 8.84 1lq8A1 VAL 212 HA -0.03 0.13 0.91 -0.75 4.13 4.38 1lq8A1 VAL 212 HB 0.00 -0.03 -0.09 -0.04 2.12 1.96 1lq8A1 VAL 212 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1lq8A1 VAL 212 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 1lq8A1 ARG 213 H -0.02 0.12 0.15 -0.55 8.46 8.15 1lq8A1 ARG 213 HA -0.01 0.13 0.56 -0.75 4.34 4.26 1lq8A1 ARG 213 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 1lq8A1 ARG 213 HB3 -0.01 0.01 -0.09 -0.04 1.80 1.67 1lq8A1 ARG 213 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.48 1lq8A1 ARG 213 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1lq8A1 ARG 213 HD2 -0.01 0.04 -0.38 -0.04 3.22 2.83 1lq8A1 ARG 213 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.94 1lq8A1 VAL 214 H 0.01 0.60 0.35 -0.55 8.24 8.65 1lq8A1 VAL 214 HA -0.03 0.17 0.84 -0.75 4.13 4.36 1lq8A1 VAL 214 HB -0.08 0.11 0.07 -0.04 2.12 2.18 1lq8A1 VAL 214 HG13 -0.16 0.02 -0.29 -0.04 0.97 0.50 1lq8A1 VAL 214 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 1lq8A1 PRO 215 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1lq8A1 PRO 215 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1lq8A1 PRO 215 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.03 1lq8A1 PRO 215 HG2 -0.02 0.05 0.29 -0.04 2.03 2.31 1lq8A1 PRO 215 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1lq8A1 PRO 215 HD2 -0.02 0.18 0.28 -0.04 3.68 4.07 1lq8A1 PRO 215 HD3 -0.01 0.09 0.16 -0.04 3.65 3.85 1lq8A1 MET 216 H 0.01 0.63 0.36 -0.55 8.47 8.92 1lq8A1 MET 216 HA 0.00 0.05 0.75 -0.75 4.52 4.56 1lq8A1 MET 216 HB2 0.04 0.01 0.03 -0.04 2.15 2.18 1lq8A1 MET 216 HB3 0.05 0.00 0.17 -0.04 2.03 2.21 1lq8A1 MET 216 HG2 0.06 -0.06 -0.12 -0.04 2.63 2.48 1lq8A1 MET 216 HG3 0.16 0.15 -0.31 -0.04 2.56 2.51 1lq8A1 MET 216 HE3 0.11 -0.01 -0.13 -0.04 2.10 2.02 1lq8A1 MET 217 H -0.12 0.77 0.35 -0.55 8.47 8.92 1lq8A1 MET 217 HA -0.12 0.04 0.55 -0.75 4.52 4.23 1lq8A1 MET 217 HB2 -0.61 0.09 0.03 -0.04 2.15 1.62 1lq8A1 MET 217 HB3 -0.82 -0.05 -0.01 -0.04 2.03 1.11 1lq8A1 MET 217 HG2 -0.23 -0.07 -0.09 -0.04 2.63 2.19 1lq8A1 MET 217 HG3 -0.23 0.04 -0.04 -0.04 2.56 2.29 1lq8A1 MET 217 HE3 -0.35 0.03 -0.33 -0.04 2.10 1.41 1lq8A1 SER 218 H -0.01 0.18 0.16 -0.55 8.46 8.24 1lq8A1 SER 218 HA -0.16 0.39 0.90 -0.75 4.49 4.87 1lq8A1 SER 218 HB2 -0.44 -0.06 0.03 -0.04 3.95 3.44 1lq8A1 SER 218 HB3 0.04 0.07 -0.23 -0.04 3.93 3.76 1lq8A1 ARG 219 H -0.16 0.48 0.11 -0.55 8.46 8.33 1lq8A1 ARG 219 HA -0.01 -0.04 0.48 -0.75 4.34 4.01 1lq8A1 ARG 219 HB2 0.05 0.11 0.20 -0.04 1.90 2.22 1lq8A1 ARG 219 HB3 0.00 -0.03 -0.11 -0.04 1.80 1.62 1lq8A1 ARG 219 HG2 -0.10 -0.03 -0.42 -0.04 1.67 1.09 1lq8A1 ARG 219 HG3 -0.09 -0.05 0.05 -0.04 1.67 1.53 1lq8A1 ARG 219 HD2 -0.23 0.03 0.02 -0.04 3.22 3.00 1lq8A1 ARG 219 HD3 -0.62 0.04 -0.04 -0.04 3.22 2.56 1lq8A1 GLU 220 H -0.05 0.13 0.20 -0.55 8.60 8.33 1lq8A1 GLU 220 HA -0.00 0.27 1.06 -0.75 4.29 4.86 1lq8A1 GLU 220 HB2 -0.05 -0.05 0.15 -0.04 2.09 2.10 1lq8A1 GLU 220 HB3 -0.05 -0.02 0.12 -0.04 1.99 2.01 1lq8A1 GLU 220 HG2 -0.04 0.05 -0.11 -0.04 2.34 2.20 1lq8A1 GLU 220 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.12 1lq8A1 ASP 221 H -0.08 0.74 0.48 -0.55 8.40 9.00 1lq8A1 ASP 221 HA -0.20 0.01 0.39 -0.75 4.63 4.08 1lq8A1 ASP 221 HB2 -0.26 0.23 -0.11 -0.04 2.71 2.52 1lq8A1 ASP 221 HB3 -0.75 0.04 -0.21 -0.04 2.70 1.74 1lq8A1 GLN 222 H -0.33 0.17 0.16 -0.55 8.47 7.92 1lq8A1 GLN 222 HA -0.19 0.20 0.71 -0.75 4.36 4.33 1lq8A1 GLN 222 HB2 -0.17 -0.04 0.11 -0.04 2.15 2.01 1lq8A1 GLN 222 HB3 -0.20 0.02 0.10 -0.04 2.02 1.91 1lq8A1 GLN 222 HG2 -0.12 0.01 -0.07 -0.04 2.40 2.17 1lq8A1 GLN 222 HG3 -0.14 -0.00 -0.13 -0.04 2.39 2.08 1lq8A1 GLN 222 HE21 -0.06 -0.03 -0.10 -0.04 6.97 6.74 1lq8A1 GLN 222 HE22 -0.07 0.07 -0.29 -0.04 7.69 7.36 1lq8A1 TYR 223 H -0.04 0.54 0.40 -0.55 8.29 8.65 1lq8A1 TYR 223 HA -0.10 0.24 0.96 -0.75 4.56 4.91 1lq8A1 TYR 223 HB2 -0.04 -0.04 -0.01 -0.04 3.06 2.94 1lq8A1 TYR 223 HB3 -0.04 0.06 0.02 -0.04 2.98 2.98 1lq8A1 TYR 223 HD2 -0.09 0.05 0.02 -0.04 7.15 7.09 1lq8A1 TYR 223 HE2 -0.19 0.04 -0.01 -0.04 6.85 6.64 1lq8A1 HIS 224 H 0.08 0.34 0.20 -0.55 8.41 8.49 1lq8A1 HIS 224 HA -0.03 0.05 0.41 -0.75 4.63 4.31 1lq8A1 HIS 224 HB2 -0.46 -0.03 0.23 -0.04 3.26 2.96 1lq8A1 HIS 224 HB3 -1.02 0.07 -0.01 -0.04 3.20 2.20 1lq8A1 HIS 224 HD2 -0.11 0.01 0.00 -0.04 6.97 6.83 1lq8A1 HIS 224 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 1lq8A1 TYR 225 H 0.22 0.45 0.30 -0.55 8.29 8.71 1lq8A1 TYR 225 HA 0.11 0.23 0.83 -0.75 4.56 4.98 1lq8A1 TYR 225 HB2 0.05 -0.04 0.03 -0.04 3.06 3.07 1lq8A1 TYR 225 HB3 0.06 0.09 0.07 -0.04 2.98 3.16 1lq8A1 TYR 225 HD2 0.03 0.05 -0.08 -0.04 7.15 7.10 1lq8A1 TYR 225 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 1lq8A1 LEU 226 H -1.46 0.17 0.19 -0.55 8.37 6.73 1lq8A1 LEU 226 HA -0.22 0.07 0.49 -0.75 4.35 3.94 1lq8A1 LEU 226 HB2 -0.15 0.27 -0.25 -0.04 1.64 1.47 1lq8A1 LEU 226 HB3 -0.36 -0.03 -0.08 -0.04 1.64 1.13 1lq8A1 LEU 226 HG -0.67 0.05 -0.12 -0.04 1.64 0.86 1lq8A1 LEU 226 HD13 -0.50 -0.04 -0.47 -0.04 0.93 -0.12 1lq8A1 LEU 226 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 1lq8A1 LEU 227 H -0.20 0.25 0.08 -0.55 8.37 7.95 1lq8A1 LEU 227 HA -0.26 0.24 1.11 -0.75 4.35 4.69 1lq8A1 LEU 227 HB2 -0.05 -0.00 -0.03 -0.04 1.64 1.52 1lq8A1 LEU 227 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 1lq8A1 LEU 227 HG 0.03 0.03 -0.05 -0.04 1.64 1.61 1lq8A1 LEU 227 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 1lq8A1 LEU 227 HD23 -0.01 0.02 -0.33 -0.04 0.89 0.53 1lq8A1 ASP 228 H -0.12 0.53 0.15 -0.55 8.40 8.42 1lq8A1 ASP 228 HA 0.05 0.11 0.78 -0.75 4.63 4.82 1lq8A1 ASP 228 HB2 0.37 0.08 -0.01 -0.04 2.71 3.11 1lq8A1 ASP 228 HB3 0.21 0.05 0.12 -0.04 2.70 3.04 1lq8A1 ARG 229 H 0.02 0.29 0.19 -0.55 8.46 8.41 1lq8A1 ARG 229 HA 0.02 0.12 0.50 -0.75 4.34 4.22 1lq8A1 ARG 229 HB2 0.01 -0.00 0.09 -0.04 1.90 1.97 1lq8A1 ARG 229 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1lq8A1 ARG 229 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1lq8A1 ARG 229 HG3 0.01 0.03 -0.09 -0.04 1.67 1.58 1lq8A1 ARG 229 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1lq8A1 ARG 229 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1lq8A1 ASN 230 H 0.03 -0.01 -0.16 -0.55 8.53 7.84 1lq8A1 ASN 230 HA 0.00 0.20 0.60 -0.75 4.76 4.81 1lq8A1 ASN 230 HB2 0.00 -0.09 0.10 -0.04 2.88 2.85 1lq8A1 ASN 230 HB3 -0.02 0.08 -0.06 -0.04 2.79 2.75 1lq8A1 ASN 230 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1lq8A1 ASN 230 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.67 1lq8A1 LEU 231 H 0.05 0.01 -0.07 -0.55 8.37 7.81 1lq8A1 LEU 231 HA 0.01 0.14 0.37 -0.75 4.35 4.11 1lq8A1 LEU 231 HB2 0.16 -0.08 -0.04 -0.04 1.64 1.64 1lq8A1 LEU 231 HB3 0.09 0.02 -0.11 -0.04 1.64 1.60 1lq8A1 LEU 231 HG -0.07 0.06 -0.03 -0.04 1.64 1.57 1lq8A1 LEU 231 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 1lq8A1 LEU 231 HD23 -0.15 0.04 -0.16 -0.04 0.89 0.58 1lq8A1 SER 232 H 0.05 -0.01 -0.58 -0.55 8.46 7.38 1lq8A1 SER 232 HA 0.02 0.05 0.28 -0.75 4.49 4.10 1lq8A1 SER 232 HB2 0.02 0.10 -0.34 -0.04 3.95 3.69 1lq8A1 SER 232 HB3 0.02 0.17 0.35 -0.04 3.93 4.43 1lq8A1 CYS 233 H 0.03 0.60 0.24 -0.55 8.50 8.82 1lq8A1 CYS 233 HA 0.00 0.09 0.62 -0.75 4.58 4.54 1lq8A1 CYS 233 HB2 -0.00 0.04 -0.41 -0.04 2.97 2.56 1lq8A1 CYS 233 HB3 0.06 0.10 -0.36 -0.04 2.97 2.72 1lq8A1 ARG 234 H -0.05 0.72 0.25 -0.55 8.46 8.84 1lq8A1 ARG 234 HA -0.24 0.21 1.10 -0.75 4.34 4.66 1lq8A1 ARG 234 HB2 0.03 0.02 0.15 -0.04 1.90 2.07 1lq8A1 ARG 234 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 1lq8A1 ARG 234 HG2 0.03 0.00 -0.03 -0.04 1.67 1.64 1lq8A1 ARG 234 HG3 0.02 -0.07 -0.22 -0.04 1.67 1.36 1lq8A1 ARG 234 HD2 0.09 0.02 -0.03 -0.04 3.22 3.25 1lq8A1 ARG 234 HD3 0.30 0.01 -0.03 -0.04 3.22 3.46 1lq8A1 VAL 235 H -0.43 0.61 0.30 -0.55 8.24 8.17 1lq8A1 VAL 235 HA -0.19 0.33 1.16 -0.75 4.13 4.68 1lq8A1 VAL 235 HB -0.56 0.01 -0.08 -0.04 2.12 1.46 1lq8A1 VAL 235 HG13 -0.29 0.01 -0.27 -0.04 0.97 0.38 1lq8A1 VAL 235 HG23 -1.47 -0.02 -0.31 -0.04 0.95 -0.89 1lq8A1 VAL 236 H 0.03 0.47 0.26 -0.55 8.24 8.45 1lq8A1 VAL 236 HA 0.09 0.29 0.98 -0.75 4.13 4.74 1lq8A1 VAL 236 HB 0.01 -0.02 -0.18 -0.04 2.12 1.89 1lq8A1 VAL 236 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1lq8A1 VAL 236 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 1lq8A1 GLY 237 H -0.12 0.41 0.21 -0.55 8.43 8.39 1lq8A1 GLY 237 HA2 -0.10 0.29 1.03 -0.51 4.01 4.72 1lq8A1 GLY 237 HA3 -0.34 -0.01 0.33 -0.51 4.01 3.48 1lq8A1 VAL 238 H -0.01 0.70 0.21 -0.55 8.24 8.59 1lq8A1 VAL 238 HA 0.07 0.19 0.93 -0.75 4.13 4.56 1lq8A1 VAL 238 HB -0.03 -0.05 0.11 -0.04 2.12 2.10 1lq8A1 VAL 238 HG13 -0.52 0.03 -0.08 -0.04 0.97 0.35 1lq8A1 VAL 238 HG23 -0.08 -0.00 -0.24 -0.04 0.95 0.58 1lq8A1 PRO 239 HA 0.07 0.06 0.74 -0.51 4.44 4.79 1lq8A1 PRO 239 HB2 0.10 0.17 0.09 -0.04 2.28 2.59 1lq8A1 PRO 239 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 1lq8A1 PRO 239 HG2 0.07 -0.04 0.09 -0.04 2.03 2.11 1lq8A1 PRO 239 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1lq8A1 PRO 239 HD2 0.06 0.11 0.27 -0.04 3.68 4.08 1lq8A1 PRO 239 HD3 0.07 0.16 0.05 -0.04 3.65 3.88 1lq8A1 TYR 240 H 0.26 0.40 0.33 -0.55 8.29 8.74 1lq8A1 TYR 240 HA 0.28 0.06 0.89 -0.75 4.56 5.03 1lq8A1 TYR 240 HB2 0.29 0.12 -0.06 -0.04 3.06 3.37 1lq8A1 TYR 240 HB3 0.24 0.06 -0.13 -0.04 2.98 3.10 1lq8A1 TYR 240 HD2 -0.01 0.07 -0.52 -0.04 7.15 6.65 1lq8A1 TYR 240 HE2 -0.78 -0.05 -0.32 -0.04 6.85 5.66 1lq8A1 GLN 241 H 0.29 0.69 0.07 -0.55 8.47 8.97 1lq8A1 GLN 241 HA 0.10 -0.01 0.53 -0.75 4.36 4.23 1lq8A1 GLN 241 HB2 0.14 0.14 0.22 -0.04 2.15 2.61 1lq8A1 GLN 241 HB3 0.10 0.00 0.16 -0.04 2.02 2.24 1lq8A1 GLN 241 HG2 0.09 -0.06 0.07 -0.04 2.40 2.46 1lq8A1 GLN 241 HG3 0.12 0.23 -0.04 -0.04 2.39 2.65 1lq8A1 GLN 241 HE21 0.04 -0.08 0.04 -0.04 6.97 6.93 1lq8A1 GLN 241 HE22 0.06 0.07 0.07 -0.04 7.69 7.85 1lq8A1 GLY 242 H 0.02 0.39 0.26 -0.55 8.43 8.55 1lq8A1 GLY 242 HA2 -0.29 -0.02 0.27 -0.51 4.01 3.47 1lq8A1 GLY 242 HA3 -0.78 0.16 0.71 -0.51 4.01 3.60 1lq8A1 ASN 243 H -0.76 0.18 0.04 -0.55 8.53 7.44 1lq8A1 ASN 243 HA 0.00 0.20 1.07 -0.75 4.76 5.29 1lq8A1 ASN 243 HB2 -0.05 0.02 0.20 -0.04 2.88 3.01 1lq8A1 ASN 243 HB3 0.01 -0.00 0.01 -0.04 2.79 2.77 1lq8A1 ASN 243 HD21 -0.10 0.01 -0.01 -0.04 7.03 6.89 1lq8A1 ASN 243 HD22 -0.15 0.04 0.06 -0.04 7.74 7.65 1lq8A1 ALA 244 H 0.21 0.37 -0.02 -0.55 8.40 8.41 1lq8A1 ALA 244 HA 0.22 0.02 0.42 -0.75 4.34 4.24 1lq8A1 ALA 244 HB3 0.52 0.07 -0.16 -0.04 1.41 1.80 1lq8A1 THR 245 H 0.17 0.23 0.12 -0.55 8.28 8.25 1lq8A1 THR 245 HA 0.12 0.20 1.03 -0.75 4.39 4.99 1lq8A1 THR 245 HB 0.06 -0.03 -0.06 -0.04 4.32 4.25 1lq8A1 THR 245 HG23 -0.02 0.05 -0.38 -0.04 1.22 0.82 1lq8A1 ALA 246 H -0.01 0.71 0.20 -0.55 8.40 8.76 1lq8A1 ALA 246 HA 0.01 0.10 0.74 -0.75 4.34 4.44 1lq8A1 ALA 246 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1lq8A1 LEU 247 H -0.13 0.20 0.12 -0.55 8.37 8.01 1lq8A1 LEU 247 HA -0.05 0.37 0.98 -0.75 4.35 4.90 1lq8A1 LEU 247 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 1lq8A1 LEU 247 HB3 0.07 0.01 -0.09 -0.04 1.64 1.59 1lq8A1 LEU 247 HG 0.08 0.01 -0.24 -0.04 1.64 1.45 1lq8A1 LEU 247 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 1lq8A1 LEU 247 HD23 0.16 0.04 -0.21 -0.04 0.89 0.84 1lq8A1 PHE 248 H 0.07 0.57 0.18 -0.55 8.34 8.61 1lq8A1 PHE 248 HA 0.07 0.14 0.88 -0.75 4.62 4.95 1lq8A1 PHE 248 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.17 1lq8A1 PHE 248 HB3 0.02 0.04 -0.06 -0.04 3.06 3.02 1lq8A1 PHE 248 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 1lq8A1 PHE 248 HE2 0.25 0.01 -0.12 -0.04 7.38 7.48 1lq8A1 PHE 248 HZ 0.53 0.01 -0.12 -0.04 7.32 7.70 1lq8A1 ILE 249 H 0.13 0.19 0.07 -0.55 8.25 8.09 1lq8A1 ILE 249 HA -0.09 0.24 0.93 -0.75 4.18 4.51 1lq8A1 ILE 249 HB 0.08 0.00 0.07 -0.04 1.89 2.01 1lq8A1 ILE 249 HG12 0.15 -0.02 -0.16 -0.04 1.49 1.42 1lq8A1 ILE 249 HG13 -0.50 0.01 -0.22 -0.04 1.21 0.46 1lq8A1 ILE 249 HG23 0.05 -0.01 -0.34 -0.04 0.93 0.59 1lq8A1 ILE 249 HD13 0.05 -0.04 -0.35 -0.04 0.88 0.50 1lq8A1 LEU 250 H -0.03 0.80 0.28 -0.55 8.37 8.87 1lq8A1 LEU 250 HA 0.03 0.25 0.99 -0.75 4.35 4.87 1lq8A1 LEU 250 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 1lq8A1 LEU 250 HB3 0.01 -0.03 0.20 -0.04 1.64 1.78 1lq8A1 LEU 250 HG -0.00 -0.02 -0.28 -0.04 1.64 1.29 1lq8A1 LEU 250 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 1lq8A1 LEU 250 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1lq8A1 PRO 251 HA 0.03 0.08 0.62 -0.51 4.44 4.66 1lq8A1 PRO 251 HB2 0.03 -0.04 -0.19 -0.04 2.28 2.04 1lq8A1 PRO 251 HB3 0.06 0.02 -0.04 -0.04 2.02 2.02 1lq8A1 PRO 251 HG2 0.03 -0.01 0.09 -0.04 2.03 2.09 1lq8A1 PRO 251 HG3 0.06 0.01 0.08 -0.04 2.03 2.13 1lq8A1 PRO 251 HD2 0.04 0.14 0.27 -0.04 3.68 4.08 1lq8A1 PRO 251 HD3 0.06 0.19 -0.07 -0.04 3.65 3.78 1lq8A1 SER 252 H 0.01 0.59 0.25 -0.55 8.46 8.77 1lq8A1 SER 252 HA -0.01 0.05 0.37 -0.75 4.49 4.15 1lq8A1 SER 252 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1lq8A1 SER 252 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.85 1lq8A1 GLU 253 H -0.03 0.10 0.13 -0.55 8.60 8.26 1lq8A1 GLU 253 HA -0.03 0.00 0.41 -0.75 4.29 3.92 1lq8A1 GLU 253 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 1lq8A1 GLU 253 HB3 -0.06 0.04 0.13 -0.04 1.99 2.06 1lq8A1 GLU 253 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.38 1lq8A1 GLU 253 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1lq8A1 GLY 254 H -0.01 0.11 0.23 -0.55 8.43 8.22 1lq8A1 GLY 254 HA2 0.00 -0.03 0.38 -0.51 4.01 3.86 1lq8A1 GLY 254 HA3 -0.00 0.13 0.58 -0.51 4.01 4.21 1lq8A1 LYS 255 H 0.01 0.58 -0.03 -0.55 8.42 8.43 1lq8A1 LYS 255 HA 0.02 0.20 1.10 -0.75 4.32 4.88 1lq8A1 LYS 255 HB2 0.01 0.16 -0.05 -0.04 1.87 1.95 1lq8A1 LYS 255 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1lq8A1 LYS 255 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 1lq8A1 LYS 255 HG3 0.01 -0.09 0.09 -0.04 1.46 1.43 1lq8A1 LYS 255 HD2 0.01 0.08 -0.34 -0.04 1.69 1.39 1lq8A1 LYS 255 HD3 0.00 0.06 -0.23 -0.04 1.68 1.47 1lq8A1 LYS 255 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1lq8A1 LYS 255 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1lq8A1 MET 256 H 0.03 0.11 -0.00 -0.55 8.47 8.07 1lq8A1 MET 256 HA 0.06 0.06 0.37 -0.75 4.52 4.26 1lq8A1 MET 256 HB2 0.05 0.07 0.14 -0.04 2.15 2.36 1lq8A1 MET 256 HB3 0.05 -0.06 0.11 -0.04 2.03 2.10 1lq8A1 MET 256 HG2 0.09 0.07 0.00 -0.04 2.63 2.75 1lq8A1 MET 256 HG3 0.10 0.02 -0.24 -0.04 2.56 2.39 1lq8A1 MET 256 HE3 0.11 0.02 0.03 -0.04 2.10 2.22 1lq8A1 GLN 257 H 0.04 0.10 -0.22 -0.55 8.47 7.85 1lq8A1 GLN 257 HA 0.07 0.07 0.34 -0.75 4.36 4.08 1lq8A1 GLN 257 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1lq8A1 GLN 257 HB3 0.03 0.05 -0.08 -0.04 2.02 1.98 1lq8A1 GLN 257 HG2 0.04 0.02 0.02 -0.04 2.40 2.45 1lq8A1 GLN 257 HG3 0.03 0.01 0.01 -0.04 2.39 2.39 1lq8A1 GLN 257 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1lq8A1 GLN 257 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 1lq8A1 GLN 258 H 0.03 0.13 -0.23 -0.55 8.47 7.86 1lq8A1 GLN 258 HA 0.02 -0.01 0.40 -0.75 4.36 4.02 1lq8A1 GLN 258 HB2 0.02 -0.07 0.16 -0.04 2.15 2.22 1lq8A1 GLN 258 HB3 0.02 0.18 0.23 -0.04 2.02 2.41 1lq8A1 GLN 258 HG2 0.01 -0.05 -0.12 -0.04 2.40 2.20 1lq8A1 GLN 258 HG3 0.00 -0.08 0.05 -0.04 2.39 2.32 1lq8A1 GLN 258 HE21 0.01 0.01 -0.19 -0.04 6.97 6.76 1lq8A1 GLN 258 HE22 0.01 -0.18 0.06 -0.04 7.69 7.54 1lq8A1 VAL 259 H 0.04 0.51 -0.01 -0.55 8.24 8.24 1lq8A1 VAL 259 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1lq8A1 VAL 259 HB 0.12 -0.12 -0.12 -0.04 2.12 1.96 1lq8A1 VAL 259 HG13 0.06 0.08 -0.04 -0.04 0.97 1.03 1lq8A1 VAL 259 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.74 1lq8A1 GLU 260 H 0.06 0.63 -0.20 -0.55 8.60 8.54 1lq8A1 GLU 260 HA 0.01 -0.05 0.38 -0.75 4.29 3.88 1lq8A1 GLU 260 HB2 0.11 0.14 0.15 -0.04 2.09 2.45 1lq8A1 GLU 260 HB3 0.23 -0.05 -0.03 -0.04 1.99 2.09 1lq8A1 GLU 260 HG2 0.21 -0.07 -0.01 -0.04 2.34 2.43 1lq8A1 GLU 260 HG3 0.13 0.13 -0.03 -0.04 2.34 2.54 1lq8A1 ASN 261 H 0.03 0.53 -0.16 -0.55 8.53 8.38 1lq8A1 ASN 261 HA 0.03 0.02 0.50 -0.75 4.76 4.55 1lq8A1 ASN 261 HB2 0.00 0.16 0.19 -0.04 2.88 3.20 1lq8A1 ASN 261 HB3 -0.00 -0.08 0.04 -0.04 2.79 2.71 1lq8A1 ASN 261 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.90 1lq8A1 ASN 261 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1lq8A1 GLY 262 H -0.04 0.38 -0.19 -0.55 8.43 8.03 1lq8A1 GLY 262 HA2 -0.11 0.02 0.41 -0.51 4.01 3.81 1lq8A1 GLY 262 HA3 -0.11 -0.08 0.27 -0.51 4.01 3.58 1lq8A1 LEU 263 H -0.16 0.35 -0.51 -0.55 8.37 7.51 1lq8A1 LEU 263 HA -0.62 -0.09 0.40 -0.75 4.35 3.27 1lq8A1 LEU 263 HB2 -0.17 0.16 0.10 -0.04 1.64 1.69 1lq8A1 LEU 263 HB3 -0.83 -0.16 -0.00 -0.04 1.64 0.61 1lq8A1 LEU 263 HG -0.13 0.24 0.11 -0.04 1.64 1.82 1lq8A1 LEU 263 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 1lq8A1 LEU 263 HD23 -0.15 -0.04 -0.10 -0.04 0.89 0.56 1lq8A1 SER 264 H -1.04 0.19 0.24 -0.55 8.46 7.31 1lq8A1 SER 264 HA -0.31 0.08 0.44 -0.75 4.49 3.95 1lq8A1 SER 264 HB2 -0.13 -0.09 0.16 -0.04 3.95 3.85 1lq8A1 SER 264 HB3 -0.23 0.40 -0.20 -0.04 3.93 3.87 1lq8A1 GLU 265 H 0.09 0.21 0.17 -0.55 8.60 8.52 1lq8A1 GLU 265 HA 0.20 0.10 0.43 -0.75 4.29 4.27 1lq8A1 GLU 265 HB2 0.14 -0.02 0.17 -0.04 2.09 2.34 1lq8A1 GLU 265 HB3 0.04 0.06 0.05 -0.04 1.99 2.09 1lq8A1 GLU 265 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 1lq8A1 GLU 265 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1lq8A1 LYS 266 H -0.09 0.10 -0.12 -0.55 8.42 7.75 1lq8A1 LYS 266 HA -0.08 0.11 0.38 -0.75 4.32 3.98 1lq8A1 LYS 266 HB2 -0.13 -0.01 0.04 -0.04 1.87 1.73 1lq8A1 LYS 266 HB3 -0.11 0.06 -0.05 -0.04 1.79 1.65 1lq8A1 LYS 266 HG2 -0.06 0.08 -0.00 -0.04 1.46 1.43 1lq8A1 LYS 266 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 1lq8A1 LYS 266 HD2 -0.03 -0.18 -0.01 -0.04 1.69 1.43 1lq8A1 LYS 266 HD3 -0.05 0.00 0.03 -0.04 1.68 1.63 1lq8A1 LYS 266 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.97 1lq8A1 LYS 266 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1lq8A1 THR 267 H -0.33 0.07 -0.29 -0.55 8.28 7.18 1lq8A1 THR 267 HA -0.46 0.05 0.40 -0.75 4.39 3.63 1lq8A1 THR 267 HB -0.73 -0.05 0.19 -0.04 4.32 3.69 1lq8A1 THR 267 HG23 -1.60 0.01 -0.17 -0.04 1.22 -0.58 1lq8A1 LEU 268 H -0.37 0.48 -0.14 -0.55 8.37 7.80 1lq8A1 LEU 268 HA -0.07 0.02 0.29 -0.75 4.35 3.84 1lq8A1 LEU 268 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1lq8A1 LEU 268 HB3 0.02 0.11 0.13 -0.04 1.64 1.86 1lq8A1 LEU 268 HG 0.10 0.02 -0.23 -0.04 1.64 1.50 1lq8A1 LEU 268 HD13 0.26 -0.00 -0.02 -0.04 0.93 1.12 1lq8A1 LEU 268 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1lq8A1 ARG 269 H -0.09 0.39 -0.27 -0.55 8.46 7.95 1lq8A1 ARG 269 HA 0.01 0.03 0.42 -0.75 4.34 4.05 1lq8A1 ARG 269 HB2 -0.05 0.10 0.17 -0.04 1.90 2.07 1lq8A1 ARG 269 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.72 1lq8A1 ARG 269 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1lq8A1 ARG 269 HG3 -0.01 0.18 0.04 -0.04 1.67 1.83 1lq8A1 ARG 269 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1lq8A1 ARG 269 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1lq8A1 LYS 270 H -0.12 0.61 -0.05 -0.55 8.42 8.30 1lq8A1 LYS 270 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 1lq8A1 LYS 270 HB2 -0.12 -0.00 0.11 -0.04 1.87 1.82 1lq8A1 LYS 270 HB3 -0.24 0.10 0.24 -0.04 1.79 1.85 1lq8A1 LYS 270 HG2 -0.01 -0.00 -0.23 -0.04 1.46 1.18 1lq8A1 LYS 270 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1lq8A1 LYS 270 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1lq8A1 LYS 270 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.52 1lq8A1 LYS 270 HE2 -0.18 -0.03 -0.03 -0.04 2.99 2.71 1lq8A1 LYS 270 HE3 -0.31 0.01 0.03 -0.04 2.99 2.68 1lq8A1 TRP 271 H -0.07 0.80 -0.06 -0.55 7.97 8.09 1lq8A1 TRP 271 HA -0.32 -0.05 0.29 -0.75 4.62 3.78 1lq8A1 TRP 271 HB2 -0.19 0.10 0.06 -0.04 3.23 3.16 1lq8A1 TRP 271 HB3 -0.47 -0.01 -0.16 -0.04 3.23 2.55 1lq8A1 TRP 271 HD1 -0.21 -0.02 -0.10 -0.04 7.22 6.84 1lq8A1 TRP 271 HE1 -0.13 -0.11 -0.10 -0.04 10.20 9.82 1lq8A1 TRP 271 HE3 -0.08 0.04 -0.14 -0.04 7.59 7.36 1lq8A1 TRP 271 HZ2 -0.10 -0.03 -0.18 -0.04 7.44 7.09 1lq8A1 TRP 271 HZ3 -0.06 0.01 -0.14 -0.04 7.13 6.90 1lq8A1 TRP 271 HH2 -0.09 0.03 -0.17 -0.04 7.19 6.92 1lq8A1 LEU 272 H 0.06 0.48 -0.36 -0.55 8.37 8.01 1lq8A1 LEU 272 HA 0.15 -0.00 0.35 -0.75 4.35 4.10 1lq8A1 LEU 272 HB2 0.07 0.17 0.22 -0.04 1.64 2.06 1lq8A1 LEU 272 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.60 1lq8A1 LEU 272 HG 0.10 -0.06 -0.02 -0.04 1.64 1.62 1lq8A1 LEU 272 HD13 0.22 -0.01 -0.01 -0.04 0.93 1.09 1lq8A1 LEU 272 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 1lq8A1 LYS 273 H 0.02 0.38 -0.06 -0.55 8.42 8.21 1lq8A1 LYS 273 HA 0.09 0.21 0.89 -0.75 4.32 4.75 1lq8A1 LYS 273 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 1lq8A1 LYS 273 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1lq8A1 LYS 273 HG2 0.01 0.11 0.07 -0.04 1.46 1.62 1lq8A1 LYS 273 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1lq8A1 LYS 273 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1lq8A1 LYS 273 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1lq8A1 LYS 273 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1lq8A1 LYS 273 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1lq8A1 MET 274 H -0.02 0.34 -0.20 -0.55 8.47 8.04 1lq8A1 MET 274 HA 0.02 -0.02 0.40 -0.75 4.52 4.16 1lq8A1 MET 274 HB2 -0.01 0.28 0.10 -0.04 2.15 2.48 1lq8A1 MET 274 HB3 -0.13 0.04 -0.00 -0.04 2.03 1.90 1lq8A1 MET 274 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.56 1lq8A1 MET 274 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1lq8A1 MET 274 HE3 0.01 -0.05 -0.10 -0.04 2.10 1.93 1lq8A1 PHE 275 H 0.05 0.15 -0.57 -0.55 8.34 7.42 1lq8A1 PHE 275 HA 0.06 0.15 0.37 -0.75 4.62 4.45 1lq8A1 PHE 275 HB2 0.04 0.25 0.06 -0.04 3.15 3.46 1lq8A1 PHE 275 HB3 0.24 -0.14 -0.13 -0.04 3.06 2.99 1lq8A1 PHE 275 HD2 -0.00 0.24 -0.15 -0.04 7.28 7.33 1lq8A1 PHE 275 HE2 -0.08 0.03 -0.32 -0.04 7.38 6.96 1lq8A1 PHE 275 HZ -0.15 -0.11 -0.37 -0.04 7.32 6.66 1lq8A1 LYS 276 H 0.30 0.47 0.29 -0.55 8.42 8.93 1lq8A1 LYS 276 HA 0.14 0.08 0.83 -0.75 4.32 4.61 1lq8A1 LYS 276 HB2 0.11 0.09 -0.04 -0.04 1.87 1.98 1lq8A1 LYS 276 HB3 0.12 -0.03 0.12 -0.04 1.79 1.97 1lq8A1 LYS 276 HG2 0.05 -0.05 0.08 -0.04 1.46 1.49 1lq8A1 LYS 276 HG3 0.06 -0.06 0.02 -0.04 1.46 1.44 1lq8A1 LYS 276 HD2 0.09 -0.10 -0.08 -0.04 1.69 1.57 1lq8A1 LYS 276 HD3 0.07 0.17 -0.56 -0.04 1.68 1.31 1lq8A1 LYS 276 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 1lq8A1 LYS 276 HE3 0.04 -0.08 0.01 -0.04 2.99 2.91 1lq8A1 LYS 277 H -0.08 0.11 0.14 -0.55 8.42 8.03 1lq8A1 LYS 277 HA -0.15 0.24 0.61 -0.75 4.32 4.26 1lq8A1 LYS 277 HB2 -0.14 -0.03 0.09 -0.04 1.87 1.75 1lq8A1 LYS 277 HB3 -0.16 -0.03 -0.08 -0.04 1.79 1.47 1lq8A1 LYS 277 HG2 -0.76 -0.01 -0.28 -0.04 1.46 0.37 1lq8A1 LYS 277 HG3 -0.61 0.01 -0.02 -0.04 1.46 0.79 1lq8A1 LYS 277 HD2 -0.17 -0.02 -0.05 -0.04 1.69 1.41 1lq8A1 LYS 277 HD3 -0.22 -0.01 -0.16 -0.04 1.68 1.26 1lq8A1 LYS 277 HE2 -0.26 0.01 -0.10 -0.04 2.99 2.59 1lq8A1 LYS 277 HE3 -0.17 0.01 -0.05 -0.04 2.99 2.74 1lq8A1 ARG 278 H -0.02 0.57 0.46 -0.55 8.46 8.92 1lq8A1 ARG 278 HA -0.03 0.10 0.78 -0.75 4.34 4.44 1lq8A1 ARG 278 HB2 0.06 0.10 -0.19 -0.04 1.90 1.84 1lq8A1 ARG 278 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1lq8A1 ARG 278 HG2 -0.06 -0.03 0.09 -0.04 1.67 1.63 1lq8A1 ARG 278 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.68 1lq8A1 ARG 278 HD2 -0.34 -0.02 -0.11 -0.04 3.22 2.70 1lq8A1 ARG 278 HD3 -0.16 0.01 -0.00 -0.04 3.22 3.03 1lq8A1 GLN 279 H -0.05 0.14 0.16 -0.55 8.47 8.17 1lq8A1 GLN 279 HA -0.08 0.09 0.52 -0.75 4.36 4.15 1lq8A1 GLN 279 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.15 1lq8A1 GLN 279 HB3 -0.05 -0.01 0.19 -0.04 2.02 2.11 1lq8A1 GLN 279 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 1lq8A1 GLN 279 HG3 -0.04 -0.01 -0.20 -0.04 2.39 2.10 1lq8A1 GLN 279 HE21 -0.10 -0.04 -0.15 -0.04 6.97 6.64 1lq8A1 GLN 279 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.48 1lq8A1 LEU 280 H -0.02 0.77 0.51 -0.55 8.37 9.09 1lq8A1 LEU 280 HA -0.03 0.13 0.92 -0.75 4.35 4.61 1lq8A1 LEU 280 HB2 0.19 0.10 0.01 -0.04 1.64 1.91 1lq8A1 LEU 280 HB3 0.23 -0.04 -0.07 -0.04 1.64 1.72 1lq8A1 LEU 280 HG -0.11 -0.02 -0.07 -0.04 1.64 1.40 1lq8A1 LEU 280 HD13 -0.37 0.03 -0.13 -0.04 0.93 0.41 1lq8A1 LEU 280 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 1lq8A1 GLU 281 H -0.01 0.22 0.05 -0.55 8.60 8.31 1lq8A1 GLU 281 HA -0.05 0.10 0.88 -0.75 4.29 4.47 1lq8A1 GLU 281 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1lq8A1 GLU 281 HB3 0.05 0.02 0.20 -0.04 1.99 2.21 1lq8A1 GLU 281 HG2 -0.25 0.05 -0.12 -0.04 2.34 1.99 1lq8A1 GLU 281 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.21 1lq8A1 LEU 282 H 0.00 0.46 -0.06 -0.55 8.37 8.22 1lq8A1 LEU 282 HA -0.13 0.04 0.52 -0.75 4.35 4.02 1lq8A1 LEU 282 HB2 -0.49 -0.05 -0.04 -0.04 1.64 1.02 1lq8A1 LEU 282 HB3 -0.19 0.18 0.09 -0.04 1.64 1.67 1lq8A1 LEU 282 HG -0.18 -0.01 -0.41 -0.04 1.64 0.99 1lq8A1 LEU 282 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 1lq8A1 LEU 282 HD23 -0.70 0.00 -0.16 -0.04 0.89 -0.01 1lq8A1 TYR 283 H 0.01 0.18 0.11 -0.55 8.29 8.05 1lq8A1 TYR 283 HA -0.05 0.39 0.98 -0.75 4.56 5.13 1lq8A1 TYR 283 HB2 -0.04 -0.06 0.15 -0.04 3.06 3.08 1lq8A1 TYR 283 HB3 -0.03 0.02 -0.03 -0.04 2.98 2.90 1lq8A1 TYR 283 HD2 -0.02 0.07 -0.06 -0.04 7.15 7.10 1lq8A1 TYR 283 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1lq8A1 LEU 284 H -0.14 0.55 0.02 -0.55 8.37 8.26 1lq8A1 LEU 284 HA -0.14 0.22 0.91 -0.75 4.35 4.58 1lq8A1 LEU 284 HB2 -0.30 -0.06 -0.26 -0.04 1.64 0.97 1lq8A1 LEU 284 HB3 -0.45 -0.05 -0.11 -0.04 1.64 0.98 1lq8A1 LEU 284 HG -0.29 0.19 -0.21 -0.04 1.64 1.29 1lq8A1 LEU 284 HD13 -0.85 -0.01 -0.05 -0.04 0.93 -0.03 1lq8A1 LEU 284 HD23 -0.56 -0.02 -0.16 -0.04 0.89 0.11 1lq8A1 PRO 285 HA -0.02 0.08 0.83 -0.51 4.44 4.82 1lq8A1 PRO 285 HB2 -0.04 0.11 -0.09 -0.04 2.28 2.22 1lq8A1 PRO 285 HB3 0.06 0.00 -0.04 -0.04 2.02 2.01 1lq8A1 PRO 285 HG2 -0.10 -0.00 0.02 -0.04 2.03 1.92 1lq8A1 PRO 285 HG3 0.13 0.02 0.01 -0.04 2.03 2.15 1lq8A1 PRO 285 HD2 -0.10 0.06 0.18 -0.04 3.68 3.79 1lq8A1 PRO 285 HD3 0.06 0.16 0.07 -0.04 3.65 3.89 1lq8A1 LYS 286 H -0.03 0.61 0.39 -0.55 8.42 8.83 1lq8A1 LYS 286 HA -0.03 0.12 0.62 -0.75 4.32 4.27 1lq8A1 LYS 286 HB2 -0.08 -0.08 0.14 -0.04 1.87 1.80 1lq8A1 LYS 286 HB3 -0.03 -0.02 0.23 -0.04 1.79 1.93 1lq8A1 LYS 286 HG2 -0.06 0.25 0.14 -0.04 1.46 1.74 1lq8A1 LYS 286 HG3 -0.06 -0.22 0.25 -0.04 1.46 1.39 1lq8A1 LYS 286 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 1lq8A1 LYS 286 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 1lq8A1 LYS 286 HE2 -0.08 -0.10 0.05 -0.04 2.99 2.82 1lq8A1 LYS 286 HE3 -0.04 0.03 0.02 -0.04 2.99 2.97 1lq8A1 PHE 287 H -0.25 0.40 0.38 -0.55 8.34 8.31 1lq8A1 PHE 287 HA -0.06 0.15 0.80 -0.75 4.62 4.75 1lq8A1 PHE 287 HB2 -0.08 -0.09 0.06 -0.04 3.15 2.99 1lq8A1 PHE 287 HB3 -0.10 0.08 -0.39 -0.04 3.06 2.61 1lq8A1 PHE 287 HD2 -0.05 0.25 -0.16 -0.04 7.28 7.28 1lq8A1 PHE 287 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 1lq8A1 PHE 287 HZ 0.39 -0.03 -0.09 -0.04 7.32 7.55 1lq8A1 SER 288 H 0.16 0.28 0.17 -0.55 8.46 8.52 1lq8A1 SER 288 HA -0.14 0.22 0.83 -0.75 4.49 4.65 1lq8A1 SER 288 HB2 -0.08 -0.01 0.02 -0.04 3.95 3.84 1lq8A1 SER 288 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1lq8A1 ILE 289 H -0.07 0.37 0.32 -0.55 8.25 8.32 1lq8A1 ILE 289 HA 0.03 0.18 0.85 -0.75 4.18 4.49 1lq8A1 ILE 289 HB 0.07 -0.02 0.10 -0.04 1.89 2.00 1lq8A1 ILE 289 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.37 1lq8A1 ILE 289 HG13 -0.20 -0.01 -0.31 -0.04 1.21 0.66 1lq8A1 ILE 289 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 1lq8A1 ILE 289 HD13 0.13 0.01 -0.07 -0.04 0.88 0.91 1lq8A1 GLU 290 H 0.07 0.28 0.21 -0.55 8.60 8.61 1lq8A1 GLU 290 HA 0.18 0.15 0.64 -0.75 4.29 4.50 1lq8A1 GLU 290 HB2 0.07 0.10 0.19 -0.04 2.09 2.42 1lq8A1 GLU 290 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 1lq8A1 GLU 290 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 1lq8A1 GLU 290 HG3 0.02 -0.00 -0.18 -0.04 2.34 2.14 1lq8A1 GLY 291 H 0.20 0.58 0.40 -0.55 8.43 9.06 1lq8A1 GLY 291 HA2 -0.11 0.18 0.95 -0.51 4.01 4.51 1lq8A1 GLY 291 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 1lq8A1 SER 292 H -0.59 0.33 0.23 -0.55 8.46 7.89 1lq8A1 SER 292 HA -0.20 0.29 1.04 -0.75 4.49 4.87 1lq8A1 SER 292 HB2 -0.16 -0.01 0.15 -0.04 3.95 3.89 1lq8A1 SER 292 HB3 -0.11 -0.01 0.07 -0.04 3.93 3.84 1lq8A1 TYR 293 H 0.01 0.61 0.39 -0.55 8.29 8.74 1lq8A1 TYR 293 HA 0.00 0.20 0.84 -0.75 4.56 4.84 1lq8A1 TYR 293 HB2 0.02 -0.08 -0.02 -0.04 3.06 2.94 1lq8A1 TYR 293 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.90 1lq8A1 TYR 293 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.11 1lq8A1 TYR 293 HE2 0.11 0.24 -0.02 -0.04 6.85 7.13 1lq8A1 GLN 294 H 0.08 0.30 0.11 -0.55 8.47 8.41 1lq8A1 GLN 294 HA 0.02 0.08 0.74 -0.75 4.36 4.45 1lq8A1 GLN 294 HB2 -0.02 0.06 0.24 -0.04 2.15 2.40 1lq8A1 GLN 294 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.02 1lq8A1 GLN 294 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1lq8A1 GLN 294 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 1lq8A1 GLN 294 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1lq8A1 GLN 294 HE22 -0.00 0.06 -0.07 -0.04 7.69 7.64 1lq8A1 LEU 295 H 0.03 0.71 0.19 -0.55 8.37 8.75 1lq8A1 LEU 295 HA -0.08 0.05 0.42 -0.75 4.35 3.98 1lq8A1 LEU 295 HB2 0.03 0.13 0.16 -0.04 1.64 1.92 1lq8A1 LEU 295 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 1lq8A1 LEU 295 HG 0.10 0.07 0.03 -0.04 1.64 1.80 1lq8A1 LEU 295 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1lq8A1 LEU 295 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1lq8A1 GLU 296 H -0.22 -0.02 -0.15 -0.55 8.60 7.66 1lq8A1 GLU 296 HA -1.84 0.08 0.32 -0.75 4.29 2.09 1lq8A1 GLU 296 HB2 -0.69 0.17 0.12 -0.04 2.09 1.65 1lq8A1 GLU 296 HB3 -0.33 -0.19 0.08 -0.04 1.99 1.51 1lq8A1 GLU 296 HG2 -0.21 0.09 -0.32 -0.04 2.34 1.86 1lq8A1 GLU 296 HG3 -0.12 0.24 0.08 -0.04 2.34 2.50 1lq8A1 LYS 297 H -0.20 0.27 -0.61 -0.55 8.42 7.32 1lq8A1 LYS 297 HA -0.15 0.17 0.73 -0.75 4.32 4.32 1lq8A1 LYS 297 HB2 -0.08 0.13 0.12 -0.04 1.87 2.01 1lq8A1 LYS 297 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 1lq8A1 LYS 297 HG2 -0.09 -0.13 -0.02 -0.04 1.46 1.18 1lq8A1 LYS 297 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.41 1lq8A1 LYS 297 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 1lq8A1 LYS 297 HD3 -0.10 0.03 -0.14 -0.04 1.68 1.43 1lq8A1 LYS 297 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1lq8A1 LYS 297 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.92 1lq8A1 VAL 298 H -0.15 0.17 0.05 -0.55 8.24 7.76 1lq8A1 VAL 298 HA -0.09 0.27 0.96 -0.75 4.13 4.51 1lq8A1 VAL 298 HB -0.14 0.04 -0.00 -0.04 2.12 1.97 1lq8A1 VAL 298 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.78 1lq8A1 VAL 298 HG23 -0.17 -0.02 -0.16 -0.04 0.95 0.56 1lq8A1 LEU 299 H -0.14 0.53 0.10 -0.55 8.37 8.32 1lq8A1 LEU 299 HA 0.02 0.04 0.38 -0.75 4.35 4.03 1lq8A1 LEU 299 HB2 0.05 0.12 0.03 -0.04 1.64 1.80 1lq8A1 LEU 299 HB3 0.22 -0.07 -0.00 -0.04 1.64 1.75 1lq8A1 LEU 299 HG -0.01 0.02 0.06 -0.04 1.64 1.67 1lq8A1 LEU 299 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.00 1lq8A1 LEU 299 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.97 1lq8A1 PRO 300 HA 0.07 -0.12 0.11 -0.51 4.44 3.99 1lq8A1 PRO 300 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 1lq8A1 PRO 300 HB3 0.06 -0.04 -0.06 -0.04 2.02 1.93 1lq8A1 PRO 300 HG2 -0.04 0.12 -0.17 -0.04 2.03 1.90 1lq8A1 PRO 300 HG3 -0.05 0.10 -0.03 -0.04 2.03 2.01 1lq8A1 PRO 300 HD2 -0.13 -0.08 -0.63 -0.04 3.68 2.80 1lq8A1 PRO 300 HD3 -0.10 0.22 -0.04 -0.04 3.65 3.68 1lq8A1 SER 301 H -0.02 0.49 -0.61 -0.55 8.46 7.78 1lq8A1 SER 301 HA -0.01 0.07 0.45 -0.75 4.49 4.25 1lq8A1 SER 301 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 1lq8A1 SER 301 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 1lq8A1 LEU 302 H 0.03 0.42 -0.45 -0.55 8.37 7.83 1lq8A1 LEU 302 HA 0.03 0.18 0.73 -0.75 4.35 4.55 1lq8A1 LEU 302 HB2 0.12 0.04 0.07 -0.04 1.64 1.83 1lq8A1 LEU 302 HB3 0.13 0.02 0.16 -0.04 1.64 1.91 1lq8A1 LEU 302 HG -0.00 -0.05 -0.07 -0.04 1.64 1.47 1lq8A1 LEU 302 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1lq8A1 LEU 302 HD23 -0.05 -0.01 -0.41 -0.04 0.89 0.37 1lq8A1 GLY 303 H 0.04 0.31 -0.59 -0.55 8.43 7.64 1lq8A1 GLY 303 HA2 0.04 0.05 0.24 -0.51 4.01 3.83 1lq8A1 GLY 303 HA3 0.04 0.12 0.46 -0.51 4.01 4.12 1lq8A1 ILE 304 H 0.09 0.49 -0.28 -0.55 8.25 8.01 1lq8A1 ILE 304 HA 0.07 0.02 0.63 -0.75 4.18 4.14 1lq8A1 ILE 304 HB 0.19 0.03 -0.07 -0.04 1.89 2.01 1lq8A1 ILE 304 HG12 0.05 -0.02 -0.41 -0.04 1.49 1.07 1lq8A1 ILE 304 HG13 0.10 0.14 -0.32 -0.04 1.21 1.09 1lq8A1 ILE 304 HG23 0.14 -0.03 -0.22 -0.04 0.93 0.79 1lq8A1 ILE 304 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 1lq8A1 SER 305 H 0.07 0.11 0.01 -0.55 8.46 8.11 1lq8A1 SER 305 HA 0.25 0.31 0.94 -0.75 4.49 5.23 1lq8A1 SER 305 HB2 0.08 0.05 -0.07 -0.04 3.95 3.96 1lq8A1 SER 305 HB3 0.07 0.06 -0.16 -0.04 3.93 3.86 1lq8A1 ASN 306 H 0.04 0.09 0.11 -0.55 8.53 8.23 1lq8A1 ASN 306 HA 0.06 0.11 0.35 -0.75 4.76 4.53 1lq8A1 ASN 306 HB2 -0.00 -0.07 0.16 -0.04 2.88 2.93 1lq8A1 ASN 306 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 1lq8A1 ASN 306 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.02 1lq8A1 ASN 306 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1lq8A1 VAL 307 H -0.09 0.09 -0.06 -0.55 8.24 7.64 1lq8A1 VAL 307 HA -0.13 -0.04 0.32 -0.75 4.13 3.54 1lq8A1 VAL 307 HB -0.20 -0.01 0.01 -0.04 2.12 1.88 1lq8A1 VAL 307 HG13 -0.74 0.01 -0.28 -0.04 0.97 -0.08 1lq8A1 VAL 307 HG23 -0.33 0.02 -0.13 -0.04 0.95 0.46 1lq8A1 PHE 308 H -0.02 0.21 -0.79 -0.55 8.34 7.18 1lq8A1 PHE 308 HA -0.05 0.12 0.73 -0.75 4.62 4.66 1lq8A1 PHE 308 HB2 -0.01 0.16 0.08 -0.04 3.15 3.34 1lq8A1 PHE 308 HB3 -0.03 0.04 0.19 -0.04 3.06 3.22 1lq8A1 PHE 308 HD2 -0.04 0.14 -0.14 -0.04 7.28 7.20 1lq8A1 PHE 308 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.08 1lq8A1 PHE 308 HZ -0.02 -0.03 -0.19 -0.04 7.32 7.04 1lq8A1 THR 309 H 0.04 0.81 0.00 -0.55 8.28 8.59 1lq8A1 THR 309 HA 0.04 0.25 0.99 -0.75 4.39 4.92 1lq8A1 THR 309 HB 0.12 -0.14 0.05 -0.04 4.32 4.31 1lq8A1 THR 309 HG23 0.10 -0.03 0.12 -0.04 1.22 1.37 1lq8A1 SER 310 H -0.10 0.18 0.16 -0.55 8.46 8.15 1lq8A1 SER 310 HA -0.09 0.19 0.40 -0.75 4.49 4.23 1lq8A1 SER 310 HB2 -0.16 0.05 0.12 -0.04 3.95 3.92 1lq8A1 SER 310 HB3 -0.10 0.02 0.09 -0.04 3.93 3.90 1lq8A1 HIS 311 H -0.06 -0.05 -0.58 -0.55 8.41 7.19 1lq8A1 HIS 311 HA -0.01 0.17 0.61 -0.75 4.63 4.64 1lq8A1 HIS 311 HB2 -0.00 -0.02 -0.02 -0.04 3.26 3.17 1lq8A1 HIS 311 HB3 -0.01 -0.03 0.11 -0.04 3.20 3.23 1lq8A1 HIS 311 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 1lq8A1 HIS 311 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1lq8A1 ALA 312 H -0.01 0.45 -0.44 -0.55 8.40 7.85 1lq8A1 ALA 312 HA -0.01 -0.17 0.20 -0.75 4.34 3.61 1lq8A1 ALA 312 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1lq8A1 ASP 313 H -0.04 0.07 0.07 -0.55 8.40 7.95 1lq8A1 ASP 313 HA -0.04 0.25 0.86 -0.75 4.63 4.94 1lq8A1 ASP 313 HB2 -0.02 0.12 -0.00 -0.04 2.71 2.77 1lq8A1 ASP 313 HB3 -0.03 -0.03 0.22 -0.04 2.70 2.83 1lq8A1 LEU 314 H -0.08 0.38 -0.07 -0.55 8.37 8.05 1lq8A1 LEU 314 HA -0.10 0.35 1.06 -0.75 4.35 4.90 1lq8A1 LEU 314 HB2 -0.10 0.14 0.00 -0.04 1.64 1.65 1lq8A1 LEU 314 HB3 -0.15 -0.03 0.16 -0.04 1.64 1.58 1lq8A1 LEU 314 HG -0.05 -0.14 -0.27 -0.04 1.64 1.13 1lq8A1 LEU 314 HD13 0.11 0.06 -0.19 -0.04 0.93 0.86 1lq8A1 LEU 314 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1lq8A1 SER 315 H -0.08 0.05 -0.26 -0.55 8.46 7.62 1lq8A1 SER 315 HA -0.12 0.24 0.47 -0.75 4.49 4.33 1lq8A1 SER 315 HB2 -0.06 0.04 0.07 -0.04 3.95 3.97 1lq8A1 SER 315 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 1lq8A1 GLY 316 H -0.12 0.26 -0.60 -0.55 8.43 7.42 1lq8A1 GLY 316 HA2 -0.06 0.05 0.43 -0.51 4.01 3.92 1lq8A1 GLY 316 HA3 -0.08 0.03 0.18 -0.51 4.01 3.63 1lq8A1 ILE 317 H -0.29 0.51 -0.15 -0.55 8.25 7.76 1lq8A1 ILE 317 HA -0.60 0.08 0.73 -0.75 4.18 3.63 1lq8A1 ILE 317 HB -0.91 -0.06 -0.00 -0.04 1.89 0.88 1lq8A1 ILE 317 HG12 -0.36 0.59 0.25 -0.04 1.49 1.94 1lq8A1 ILE 317 HG13 -0.39 -0.03 -0.14 -0.04 1.21 0.61 1lq8A1 ILE 317 HG23 -0.98 0.04 0.00 -0.04 0.93 -0.05 1lq8A1 ILE 317 HD13 -0.58 -0.03 -0.10 -0.04 0.88 0.13 1lq8A1 SER 318 H -0.25 0.38 0.05 -0.55 8.46 8.10 1lq8A1 SER 318 HA -0.24 0.07 0.73 -0.75 4.49 4.29 1lq8A1 SER 318 HB2 -0.52 0.03 0.10 -0.04 3.95 3.52 1lq8A1 SER 318 HB3 -0.30 0.03 -0.26 -0.04 3.93 3.36 1lq8A1 ASN 319 H -0.36 0.16 0.14 -0.55 8.53 7.93 1lq8A1 ASN 319 HA -0.08 0.24 0.86 -0.75 4.76 5.03 1lq8A1 ASN 319 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.86 1lq8A1 ASN 319 HB3 0.08 0.04 -0.02 -0.04 2.79 2.84 1lq8A1 ASN 319 HD21 -0.00 0.00 0.04 -0.04 7.03 7.04 1lq8A1 ASN 319 HD22 0.01 -0.01 0.11 -0.04 7.74 7.81 1lq8A1 HIS 320 H -0.47 0.06 0.06 -0.55 8.41 7.52 1lq8A1 HIS 320 HA 0.04 0.09 0.45 -0.75 4.63 4.46 1lq8A1 HIS 320 HB2 0.27 0.04 0.25 -0.04 3.26 3.78 1lq8A1 HIS 320 HB3 0.16 0.04 0.18 -0.04 3.20 3.54 1lq8A1 HIS 320 HD2 0.23 0.05 0.09 -0.04 6.97 7.30 1lq8A1 HIS 320 HE1 0.03 0.03 0.07 -0.04 7.75 7.84 1lq8A1 SER 321 H -0.03 0.83 -1.22 -0.55 8.46 7.49 1lq8A1 SER 321 HA -0.18 -0.03 0.08 -0.75 4.49 3.60 1lq8A1 SER 321 HB2 -0.06 0.13 0.08 -0.04 3.95 4.06 1lq8A1 SER 321 HB3 -0.04 0.01 -0.07 -0.04 3.93 3.79 1lq8A1 ASN 322 H -0.15 0.21 -0.16 -0.55 8.53 7.89 1lq8A1 ASN 322 HA -0.08 -0.00 0.40 -0.75 4.76 4.33 1lq8A1 ASN 322 HB2 -0.18 0.50 0.20 -0.04 2.88 3.35 1lq8A1 ASN 322 HB3 -0.39 -0.08 0.18 -0.04 2.79 2.47 1lq8A1 ASN 322 HD21 0.04 -0.20 0.05 -0.04 7.03 6.88 1lq8A1 ASN 322 HD22 -0.03 0.49 0.14 -0.04 7.74 8.30 1lq8A1 ILE 323 H -0.52 0.11 -0.03 -0.55 8.25 7.27 1lq8A1 ILE 323 HA -0.21 0.25 0.49 -0.75 4.18 3.96 1lq8A1 ILE 323 HB -0.15 0.08 0.03 -0.04 1.89 1.80 1lq8A1 ILE 323 HG12 -0.07 0.05 -0.50 -0.04 1.49 0.94 1lq8A1 ILE 323 HG13 -0.21 -0.04 -0.16 -0.04 1.21 0.77 1lq8A1 ILE 323 HG23 -0.66 -0.04 -0.09 -0.04 0.93 0.10 1lq8A1 ILE 323 HD13 -0.20 -0.02 -0.24 -0.04 0.88 0.38 1lq8A1 GLN 324 H -0.04 0.24 0.19 -0.55 8.47 8.31 1lq8A1 GLN 324 HA -0.04 0.13 0.72 -0.75 4.36 4.41 1lq8A1 GLN 324 HB2 -0.04 0.15 -0.10 -0.04 2.15 2.13 1lq8A1 GLN 324 HB3 -0.05 0.07 -0.27 -0.04 2.02 1.73 1lq8A1 GLN 324 HG2 -0.03 -0.13 -0.32 -0.04 2.40 1.88 1lq8A1 GLN 324 HG3 -0.02 0.04 -0.70 -0.04 2.39 1.67 1lq8A1 GLN 324 HE21 0.00 -0.11 -0.07 -0.04 6.97 6.76 1lq8A1 GLN 324 HE22 0.02 0.31 -0.22 -0.04 7.69 7.76 1lq8A1 VAL 325 H -0.08 0.47 0.16 -0.55 8.24 8.24 1lq8A1 VAL 325 HA -0.30 0.20 1.00 -0.75 4.13 4.27 1lq8A1 VAL 325 HB -0.24 0.05 0.02 -0.04 2.12 1.91 1lq8A1 VAL 325 HG13 -0.08 -0.03 -0.29 -0.04 0.97 0.53 1lq8A1 VAL 325 HG23 -0.53 -0.02 -0.17 -0.04 0.95 0.19 1lq8A1 SER 326 H -0.09 0.41 0.22 -0.55 8.46 8.46 1lq8A1 SER 326 HA 0.01 0.10 0.46 -0.75 4.49 4.30 1lq8A1 SER 326 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 1lq8A1 SER 326 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.83 1lq8A1 GLU 327 H -0.03 0.15 0.22 -0.55 8.60 8.39 1lq8A1 GLU 327 HA 0.01 0.23 0.74 -0.75 4.29 4.52 1lq8A1 GLU 327 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.04 1lq8A1 GLU 327 HB3 -0.01 0.12 -0.16 -0.04 1.99 1.90 1lq8A1 GLU 327 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 1lq8A1 GLU 327 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1lq8A1 MET 328 H -0.00 0.02 0.07 -0.55 8.47 8.01 1lq8A1 MET 328 HA 0.06 0.41 0.94 -0.75 4.52 5.17 1lq8A1 MET 328 HB2 0.27 0.08 -0.11 -0.04 2.15 2.34 1lq8A1 MET 328 HB3 0.10 -0.19 0.14 -0.04 2.03 2.03 1lq8A1 MET 328 HG2 0.12 -0.05 -0.13 -0.04 2.63 2.53 1lq8A1 MET 328 HG3 0.10 0.10 -0.18 -0.04 2.56 2.53 1lq8A1 MET 328 HE3 0.12 0.01 -0.10 -0.04 2.10 2.09 1lq8A1 VAL 329 H 0.05 0.34 0.18 -0.55 8.24 8.26 1lq8A1 VAL 329 HA 0.07 0.14 0.87 -0.75 4.13 4.45 1lq8A1 VAL 329 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 1lq8A1 VAL 329 HG13 0.03 0.07 0.01 -0.04 0.97 1.04 1lq8A1 VAL 329 HG23 0.02 -0.02 0.05 -0.04 0.95 0.97 1lq8A1 HIS 330 H 0.18 0.66 0.53 -0.55 8.41 9.23 1lq8A1 HIS 330 HA 0.10 0.34 1.23 -0.75 4.63 5.55 1lq8A1 HIS 330 HB2 0.12 -0.04 0.00 -0.04 3.26 3.31 1lq8A1 HIS 330 HB3 0.22 -0.06 0.15 -0.04 3.20 3.47 1lq8A1 HIS 330 HD2 0.39 0.06 -0.16 -0.04 6.97 7.22 1lq8A1 HIS 330 HE1 0.11 -0.02 -0.08 -0.04 7.75 7.71 1lq8A1 LYS 331 H -0.45 0.64 0.44 -0.55 8.42 8.50 1lq8A1 LYS 331 HA -0.07 0.36 1.03 -0.75 4.32 4.89 1lq8A1 LYS 331 HB2 -0.04 -0.02 -0.14 -0.04 1.87 1.62 1lq8A1 LYS 331 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.67 1lq8A1 LYS 331 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.37 1lq8A1 LYS 331 HG3 -0.04 0.12 0.18 -0.04 1.46 1.68 1lq8A1 LYS 331 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 1lq8A1 LYS 331 HD3 -0.01 -0.13 -0.16 -0.04 1.68 1.35 1lq8A1 LYS 331 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1lq8A1 LYS 331 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1lq8A1 ALA 332 H 0.07 0.65 0.42 -0.55 8.40 8.99 1lq8A1 ALA 332 HA 0.10 0.28 1.18 -0.75 4.34 5.15 1lq8A1 ALA 332 HB3 0.16 0.01 -0.13 -0.04 1.41 1.41 1lq8A1 VAL 333 H 0.29 0.74 0.45 -0.55 8.24 9.16 1lq8A1 VAL 333 HA 0.12 0.23 1.12 -0.75 4.13 4.84 1lq8A1 VAL 333 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1lq8A1 VAL 333 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1lq8A1 VAL 333 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 1lq8A1 VAL 334 H -0.19 0.58 0.41 -0.55 8.24 8.49 1lq8A1 VAL 334 HA -0.08 0.35 1.06 -0.75 4.13 4.71 1lq8A1 VAL 334 HB -0.74 -0.01 -0.10 -0.04 2.12 1.23 1lq8A1 VAL 334 HG13 -0.70 -0.01 -0.03 -0.04 0.97 0.19 1lq8A1 VAL 334 HG23 -0.10 0.00 -0.12 -0.04 0.95 0.70 1lq8A1 GLU 335 H -0.12 0.67 0.46 -0.55 8.60 9.07 1lq8A1 GLU 335 HA -0.19 0.19 1.06 -0.75 4.29 4.60 1lq8A1 GLU 335 HB2 -0.09 -0.05 0.23 -0.04 2.09 2.14 1lq8A1 GLU 335 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 1lq8A1 GLU 335 HG2 -0.06 0.01 0.03 -0.04 2.34 2.28 1lq8A1 GLU 335 HG3 -0.06 0.01 -0.24 -0.04 2.34 2.00 1lq8A1 VAL 336 H -0.36 0.74 0.35 -0.55 8.24 8.42 1lq8A1 VAL 336 HA -0.06 0.23 1.19 -0.75 4.13 4.73 1lq8A1 VAL 336 HB -1.36 -0.02 0.20 -0.04 2.12 0.90 1lq8A1 VAL 336 HG13 0.28 0.01 -0.08 -0.04 0.97 1.14 1lq8A1 VAL 336 HG23 -0.11 -0.03 -0.19 -0.04 0.95 0.58 1lq8A1 ASP 337 H 0.07 0.38 0.21 -0.55 8.40 8.51 1lq8A1 ASP 337 HA -0.02 0.24 0.96 -0.75 4.63 5.06 1lq8A1 ASP 337 HB2 0.00 -0.16 0.24 -0.04 2.71 2.76 1lq8A1 ASP 337 HB3 -0.01 0.09 -0.02 -0.04 2.70 2.71 1lq8A1 GLU 338 H -0.01 0.14 0.17 -0.55 8.60 8.35 1lq8A1 GLU 338 HA 0.32 0.22 0.56 -0.75 4.29 4.64 1lq8A1 GLU 338 HB2 0.11 0.08 0.07 -0.04 2.09 2.31 1lq8A1 GLU 338 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 1lq8A1 GLU 338 HG2 -0.19 -0.09 0.17 -0.04 2.34 2.19 1lq8A1 GLU 338 HG3 -0.84 -0.01 0.06 -0.04 2.34 1.52 1lq8A1 SER 339 H 0.18 -0.02 -0.15 -0.55 8.46 7.92 1lq8A1 SER 339 HA 0.26 0.14 0.74 -0.75 4.49 4.87 1lq8A1 SER 339 HB2 0.07 -0.03 0.04 -0.04 3.95 3.99 1lq8A1 SER 339 HB3 0.07 0.04 0.00 -0.04 3.93 4.00 1lq8A1 GLY 340 H 0.07 0.05 -0.07 -0.55 8.43 7.93 1lq8A1 GLY 340 HA2 -1.86 0.05 0.30 -0.51 4.01 1.99 1lq8A1 GLY 340 HA3 -0.46 0.32 0.71 -0.51 4.01 4.08 1lq8A1 THR 341 H -0.47 0.66 0.34 -0.55 8.28 8.27 1lq8A1 THR 341 HA -0.13 0.28 1.10 -0.75 4.39 4.88 1lq8A1 THR 341 HB -0.13 -0.04 -0.03 -0.04 4.32 4.09 1lq8A1 THR 341 HG23 0.08 0.02 -0.15 -0.04 1.22 1.13 1lq8A1 ARG 342 H -0.11 0.63 0.42 -0.55 8.46 8.84 1lq8A1 ARG 342 HA -0.29 0.30 1.12 -0.75 4.34 4.72 1lq8A1 ARG 342 HB2 -0.13 -0.04 -0.00 -0.04 1.90 1.69 1lq8A1 ARG 342 HB3 -0.09 -0.08 0.19 -0.04 1.80 1.78 1lq8A1 ARG 342 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.42 1lq8A1 ARG 342 HG3 -0.23 0.12 0.01 -0.04 1.67 1.53 1lq8A1 ARG 342 HD2 0.16 0.06 -0.07 -0.04 3.22 3.33 1lq8A1 ARG 342 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1lq8A1 ALA 343 H -0.18 0.97 0.44 -0.55 8.40 9.08 1lq8A1 ALA 343 HA 0.05 0.27 1.03 -0.75 4.34 4.94 1lq8A1 ALA 343 HB3 0.18 -0.02 0.02 -0.04 1.41 1.54 1lq8A1 ALA 344 H 0.15 0.59 0.44 -0.55 8.40 9.04 1lq8A1 ALA 344 HA 0.09 0.27 0.78 -0.75 4.34 4.73 1lq8A1 ALA 344 HB3 0.20 -0.02 0.11 -0.04 1.41 1.66 1lq8A1 ALA 345 H 0.14 0.54 0.50 -0.55 8.40 9.04 1lq8A1 ALA 345 HA 0.02 0.27 0.85 -0.75 4.34 4.72 1lq8A1 ALA 345 HB3 0.00 -0.03 0.02 -0.04 1.41 1.37 1lq8A1 ALA 346 H -0.15 0.60 0.50 -0.55 8.40 8.81 1lq8A1 ALA 346 HA 0.12 0.35 1.05 -0.75 4.34 5.10 1lq8A1 ALA 346 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 1lq8A1 THR 347 H 0.15 0.71 0.40 -0.55 8.28 8.99 1lq8A1 THR 347 HA 0.19 0.28 1.02 -0.75 4.39 5.12 1lq8A1 THR 347 HB 0.16 0.02 0.10 -0.04 4.32 4.56 1lq8A1 THR 347 HG23 0.15 -0.01 -0.21 -0.04 1.22 1.11 1lq8A1 GLY 348 H 0.11 0.79 0.25 -0.55 8.43 9.04 1lq8A1 GLY 348 HA2 0.13 0.29 1.07 -0.51 4.01 4.99 1lq8A1 GLY 348 HA3 0.09 -0.07 0.30 -0.51 4.01 3.81 1lq8A1 THR 349 H 0.11 0.93 0.31 -0.55 8.28 9.08 1lq8A1 THR 349 HA -0.04 0.13 0.97 -0.75 4.39 4.69 1lq8A1 THR 349 HB 0.07 -0.06 0.23 -0.04 4.32 4.51 1lq8A1 THR 349 HG23 -0.40 -0.00 -0.12 -0.04 1.22 0.66 1lq8A1 ILE 350 H -0.11 0.64 0.36 -0.55 8.25 8.59 1lq8A1 ILE 350 HA -0.01 0.22 1.04 -0.75 4.18 4.67 1lq8A1 ILE 350 HB -0.05 -0.20 0.24 -0.04 1.89 1.85 1lq8A1 ILE 350 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 1lq8A1 ILE 350 HG13 0.01 0.06 -0.25 -0.04 1.21 0.98 1lq8A1 ILE 350 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1lq8A1 ILE 350 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1lq8A1 PHE 351 H 0.17 0.74 0.47 -0.55 8.34 9.16 1lq8A1 PHE 351 HA -0.07 0.35 1.11 -0.75 4.62 5.26 1lq8A1 PHE 351 HB2 -0.08 -0.08 0.18 -0.04 3.15 3.13 1lq8A1 PHE 351 HB3 -0.12 0.07 0.04 -0.04 3.06 3.00 1lq8A1 PHE 351 HD2 -0.08 0.13 -0.12 -0.04 7.28 7.17 1lq8A1 PHE 351 HE2 -0.07 -0.02 -0.10 -0.04 7.38 7.15 1lq8A1 PHE 351 HZ -0.08 0.00 -0.10 -0.04 7.32 7.10 1lq8A1 THR 352 H 0.01 0.38 0.19 -0.55 8.28 8.32 1lq8A1 THR 352 HA 0.03 0.24 0.78 -0.75 4.39 4.69 1lq8A1 THR 352 HB 0.04 -0.17 -0.06 -0.04 4.32 4.09 1lq8A1 THR 352 HG23 -0.02 -0.03 -0.28 -0.04 1.22 0.85 1lq8A1 PHE 353 H 0.19 0.11 0.16 -0.55 8.34 8.24 1lq8A1 PHE 353 HA 0.01 0.13 0.78 -0.75 4.62 4.78 1lq8A1 PHE 353 HB2 0.00 0.06 0.17 -0.04 3.15 3.34 1lq8A1 PHE 353 HB3 0.00 -0.01 -0.02 -0.04 3.06 2.99 1lq8A1 PHE 353 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1lq8A1 PHE 353 HE2 0.07 0.02 0.01 -0.04 7.38 7.43 1lq8A1 PHE 353 HZ 0.15 -0.02 0.06 -0.04 7.32 7.48 1lq8A1 ARG 354 H 0.14 -0.07 0.02 -0.55 8.46 8.01 1lq8A1 ARG 354 HA 0.05 0.32 0.63 -0.75 4.34 4.58 1lq8A1 ARG 354 HB2 0.09 0.10 -0.07 -0.04 1.90 1.99 1lq8A1 ARG 354 HB3 0.08 -0.05 0.04 -0.04 1.80 1.82 1lq8A1 ARG 354 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1lq8A1 ARG 354 HG3 0.03 0.06 0.03 -0.04 1.67 1.74 1lq8A1 ARG 354 HD2 0.03 0.04 0.00 -0.04 3.22 3.25 1lq8A1 ARG 354 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20