============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 17 0.840 25.032 0.280 33.275 -99.200 -91.000 PHE 21 1.000 23.080 0.347 38.405 -99.200 -91.000 PHE 63 1.000 21.139 -0.655 44.774 -99.200 -91.000 HIS 72 0.900 12.363 14.710 36.942 -99.200 -91.000 PHE 79 1.000 19.319 20.348 37.728 -99.200 -91.000 PHE 110 1.000 27.422 22.165 32.458 -99.200 -91.000 TYR 139 0.840 33.221 32.078 35.598 -99.200 -91.000 PHE 153 1.000 26.382 26.838 41.674 -99.200 -91.000 HIS 161 0.900 43.706 14.101 46.087 -99.200 -91.000 PHE 183 1.000 48.418 20.469 47.517 -99.200 -91.000 TRP 185 1.040 48.905 23.565 43.627 -99.200 -91.000 TRP6 185 1.020 48.243 25.224 45.176 -99.200 -91.000 HIS 188 0.900 39.424 16.376 34.909 -99.200 -91.000 TYR 193 0.840 52.517 21.686 40.555 -99.200 -91.000 TYR 196 0.840 57.106 14.958 44.437 -99.200 -91.000 TYR 198 0.840 53.940 21.906 51.387 -99.200 -91.000 TRP 215 1.040 59.119 9.060 39.070 -99.200 -91.000 TRP6 215 1.020 57.479 9.673 40.657 -99.200 -91.000 PHE 220 1.000 53.125 12.520 40.666 -99.200 -91.000 HIS 250 0.900 33.915 17.310 44.674 -99.200 -91.000 HIS 252 0.900 32.392 9.412 52.252 -99.200 -91.000 TRP 254 1.040 31.218 20.106 49.940 -99.200 -91.000 TRP6 254 1.020 30.174 20.626 47.885 -99.200 -91.000 TRP 262 1.040 46.236 18.986 54.429 -99.200 -91.000 TRP6 262 1.020 48.210 19.984 53.609 -99.200 -91.000 TYR 273 0.840 47.912 28.970 48.485 -99.200 -91.000 PHE 281 1.000 44.011 27.204 40.046 -99.200 -91.000 PHE 283 1.000 42.506 27.609 45.309 -99.200 -91.000 TYR 292 0.840 34.582 24.817 49.626 -99.200 -91.000 PHE 303 1.000 58.024 21.988 38.192 -99.200 -91.000 HIS 324 0.900 29.894 34.374 23.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8vA1 LYS 3 HA -0.01 -0.14 0.16 -0.75 4.32 3.58 1b8vA1 LYS 3 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1b8vA1 LYS 3 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.72 1b8vA1 LYS 3 HG2 -0.01 0.20 0.11 -0.04 1.46 1.71 1b8vA1 LYS 3 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 1b8vA1 LYS 3 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1b8vA1 LYS 3 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 1b8vA1 LYS 3 HE2 -0.02 -0.04 -0.33 -0.04 2.99 2.57 1b8vA1 LYS 3 HE3 -0.02 0.02 -0.19 -0.04 2.99 2.75 1b8vA1 THR 4 H -0.02 -0.01 0.08 -0.55 8.28 7.79 1b8vA1 THR 4 HA -0.01 0.08 0.52 -0.75 4.39 4.23 1b8vA1 THR 4 HB -0.01 -0.07 0.12 -0.04 4.32 4.31 1b8vA1 THR 4 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 1b8vA1 PRO 5 HA -0.02 0.38 0.47 -0.51 4.44 4.76 1b8vA1 PRO 5 HB2 -0.01 -0.06 -0.27 -0.04 2.28 1.89 1b8vA1 PRO 5 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.89 1b8vA1 PRO 5 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.96 1b8vA1 PRO 5 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1b8vA1 PRO 5 HD2 -0.01 -0.03 0.22 -0.04 3.68 3.82 1b8vA1 PRO 5 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 1b8vA1 MET 6 H -0.03 0.53 0.32 -0.55 8.47 8.75 1b8vA1 MET 6 HA -0.03 0.13 0.83 -0.75 4.52 4.70 1b8vA1 MET 6 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 1b8vA1 MET 6 HB3 -0.05 -0.06 -0.02 -0.04 2.03 1.86 1b8vA1 MET 6 HG2 -0.05 -0.01 -0.00 -0.04 2.63 2.52 1b8vA1 MET 6 HG3 -0.04 0.15 -0.07 -0.04 2.56 2.56 1b8vA1 MET 6 HE3 -0.10 -0.02 -0.04 -0.04 2.10 1.90 1b8vA1 ARG 7 H -0.03 0.18 0.21 -0.55 8.46 8.28 1b8vA1 ARG 7 HA -0.01 0.16 0.84 -0.75 4.34 4.58 1b8vA1 ARG 7 HB2 -0.01 -0.08 0.16 -0.04 1.90 1.92 1b8vA1 ARG 7 HB3 -0.01 0.04 -0.04 -0.04 1.80 1.75 1b8vA1 ARG 7 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1b8vA1 ARG 7 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 1b8vA1 ARG 7 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1b8vA1 ARG 7 HD3 -0.01 0.18 -0.13 -0.04 3.22 3.22 1b8vA1 VAL 8 H -0.01 0.84 0.41 -0.55 8.24 8.92 1b8vA1 VAL 8 HA -0.01 0.20 1.07 -0.75 4.13 4.64 1b8vA1 VAL 8 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1b8vA1 VAL 8 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.66 1b8vA1 VAL 8 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 1b8vA1 ALA 9 H 0.05 0.72 0.38 -0.55 8.40 9.00 1b8vA1 ALA 9 HA 0.00 0.30 0.97 -0.75 4.34 4.86 1b8vA1 ALA 9 HB3 0.14 -0.00 0.06 -0.04 1.41 1.56 1b8vA1 VAL 10 H -0.00 0.58 0.35 -0.55 8.24 8.62 1b8vA1 VAL 10 HA 0.07 0.23 1.10 -0.75 4.13 4.78 1b8vA1 VAL 10 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1b8vA1 VAL 10 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1b8vA1 VAL 10 HG23 0.01 0.03 -0.29 -0.04 0.95 0.66 1b8vA1 THR 11 H 0.08 0.47 0.39 -0.55 8.28 8.68 1b8vA1 THR 11 HA -0.01 0.20 0.94 -0.75 4.39 4.77 1b8vA1 THR 11 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1b8vA1 THR 11 HG23 0.14 0.07 -0.04 -0.04 1.22 1.34 1b8vA1 GLY 12 H 0.00 0.27 0.24 -0.55 8.43 8.39 1b8vA1 GLY 12 HA2 0.02 0.00 0.39 -0.51 4.01 3.92 1b8vA1 GLY 12 HA3 0.04 0.01 0.43 -0.51 4.01 3.98 1b8vA1 ALA 13 H 0.01 0.48 -0.10 -0.55 8.40 8.24 1b8vA1 ALA 13 HA 0.04 0.05 0.12 -0.75 4.34 3.80 1b8vA1 ALA 13 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 1b8vA1 ALA 14 H 0.03 0.01 -0.32 -0.55 8.40 7.57 1b8vA1 ALA 14 HA 0.06 0.25 0.78 -0.75 4.34 4.68 1b8vA1 ALA 14 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1b8vA1 GLY 15 H 0.05 0.48 -0.15 -0.55 8.43 8.27 1b8vA1 GLY 15 HA2 0.03 0.16 0.69 -0.51 4.01 4.38 1b8vA1 GLY 15 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 1b8vA1 GLN 16 H 0.05 0.14 0.15 -0.55 8.47 8.26 1b8vA1 GLN 16 HA 0.10 0.19 0.34 -0.75 4.36 4.24 1b8vA1 GLN 16 HB2 0.05 -0.06 0.13 -0.04 2.15 2.23 1b8vA1 GLN 16 HB3 0.07 0.01 -0.02 -0.04 2.02 2.03 1b8vA1 GLN 16 HG2 0.02 -0.01 0.10 -0.04 2.40 2.47 1b8vA1 GLN 16 HG3 0.02 0.03 0.04 -0.04 2.39 2.45 1b8vA1 GLN 16 HE21 -0.08 0.07 -0.03 -0.04 6.97 6.89 1b8vA1 GLN 16 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1b8vA1 ILE 17 H 0.07 0.13 -0.02 -0.55 8.25 7.88 1b8vA1 ILE 17 HA 0.08 0.07 0.41 -0.75 4.18 3.99 1b8vA1 ILE 17 HB 0.06 0.01 0.01 -0.04 1.89 1.92 1b8vA1 ILE 17 HG12 0.05 0.05 0.04 -0.04 1.49 1.59 1b8vA1 ILE 17 HG13 0.06 -0.09 0.03 -0.04 1.21 1.17 1b8vA1 ILE 17 HG23 0.05 0.02 -0.23 -0.04 0.93 0.73 1b8vA1 ILE 17 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 1b8vA1 CYS 18 H 0.09 0.12 -0.41 -0.55 8.50 7.75 1b8vA1 CYS 18 HA 0.07 0.01 0.48 -0.75 4.58 4.38 1b8vA1 CYS 18 HB2 0.09 0.09 -0.05 -0.04 2.97 3.06 1b8vA1 CYS 18 HB3 0.07 0.11 -0.02 -0.04 2.97 3.08 1b8vA1 TYR 19 H 0.24 0.32 -0.34 -0.55 8.29 7.97 1b8vA1 TYR 19 HA 0.25 0.08 0.28 -0.75 4.56 4.41 1b8vA1 TYR 19 HB2 0.10 0.08 0.04 -0.04 3.06 3.24 1b8vA1 TYR 19 HB3 0.09 0.02 0.06 -0.04 2.98 3.10 1b8vA1 TYR 19 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.17 1b8vA1 TYR 19 HE2 0.08 0.00 -0.02 -0.04 6.85 6.87 1b8vA1 SER 20 H 0.16 0.24 -0.37 -0.55 8.46 7.94 1b8vA1 SER 20 HA 0.03 0.16 0.60 -0.75 4.49 4.53 1b8vA1 SER 20 HB2 0.07 0.06 -0.02 -0.04 3.95 4.02 1b8vA1 SER 20 HB3 0.05 -0.00 0.05 -0.04 3.93 3.99 1b8vA1 LEU 21 H 0.10 0.25 -0.15 -0.55 8.37 8.01 1b8vA1 LEU 21 HA 0.05 0.08 0.48 -0.75 4.35 4.20 1b8vA1 LEU 21 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 1b8vA1 LEU 21 HB3 0.04 -0.06 0.15 -0.04 1.64 1.74 1b8vA1 LEU 21 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 1b8vA1 LEU 21 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1b8vA1 LEU 21 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1b8vA1 LEU 22 H 0.01 0.71 0.10 -0.55 8.37 8.65 1b8vA1 LEU 22 HA -0.10 0.01 0.40 -0.75 4.35 3.90 1b8vA1 LEU 22 HB2 -0.37 0.08 0.03 -0.04 1.64 1.33 1b8vA1 LEU 22 HB3 -0.28 0.02 -0.02 -0.04 1.64 1.31 1b8vA1 LEU 22 HG -0.02 0.08 0.10 -0.04 1.64 1.76 1b8vA1 LEU 22 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.79 1b8vA1 LEU 22 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1b8vA1 PHE 23 H 0.09 0.23 -0.35 -0.55 8.34 7.76 1b8vA1 PHE 23 HA -0.06 0.10 0.43 -0.75 4.62 4.34 1b8vA1 PHE 23 HB2 -0.04 0.05 -0.01 -0.04 3.15 3.11 1b8vA1 PHE 23 HB3 0.14 0.04 -0.01 -0.04 3.06 3.18 1b8vA1 PHE 23 HD2 0.03 0.09 -0.03 -0.04 7.28 7.33 1b8vA1 PHE 23 HE2 -0.26 0.02 -0.15 -0.04 7.38 6.95 1b8vA1 PHE 23 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.18 1b8vA1 ARG 24 H 0.05 0.29 -0.28 -0.55 8.46 7.97 1b8vA1 ARG 24 HA -0.03 0.12 0.51 -0.75 4.34 4.19 1b8vA1 ARG 24 HB2 0.02 0.12 0.10 -0.04 1.90 2.09 1b8vA1 ARG 24 HB3 0.00 -0.06 -0.00 -0.04 1.80 1.70 1b8vA1 ARG 24 HG2 0.04 -0.00 -0.04 -0.04 1.67 1.63 1b8vA1 ARG 24 HG3 0.06 0.17 0.05 -0.04 1.67 1.91 1b8vA1 ARG 24 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1b8vA1 ARG 24 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1b8vA1 ILE 25 H -0.08 0.42 -0.16 -0.55 8.25 7.89 1b8vA1 ILE 25 HA -0.06 -0.11 0.48 -0.75 4.18 3.74 1b8vA1 ILE 25 HB -0.10 0.12 0.10 -0.04 1.89 1.98 1b8vA1 ILE 25 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 1b8vA1 ILE 25 HG13 -0.03 0.23 -0.01 -0.04 1.21 1.36 1b8vA1 ILE 25 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 1b8vA1 ILE 25 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.67 1b8vA1 ALA 26 H -0.28 0.53 -0.10 -0.55 8.40 8.00 1b8vA1 ALA 26 HA -0.25 0.07 0.32 -0.75 4.34 3.73 1b8vA1 ALA 26 HB3 -0.57 0.01 0.07 -0.04 1.41 0.88 1b8vA1 ASN 27 H -0.45 0.16 -0.60 -0.55 8.53 7.10 1b8vA1 ASN 27 HA -0.25 0.07 0.53 -0.75 4.76 4.35 1b8vA1 ASN 27 HB2 -0.18 0.15 0.13 -0.04 2.88 2.94 1b8vA1 ASN 27 HB3 -0.09 -0.03 0.08 -0.04 2.79 2.71 1b8vA1 ASN 27 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 1b8vA1 ASN 27 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 1b8vA1 GLY 28 H -0.14 0.36 -0.54 -0.55 8.43 7.56 1b8vA1 GLY 28 HA2 -0.04 0.10 0.23 -0.51 4.01 3.78 1b8vA1 GLY 28 HA3 -0.02 0.17 0.51 -0.51 4.01 4.16 1b8vA1 ASP 29 H -0.04 0.55 0.08 -0.55 8.40 8.45 1b8vA1 ASP 29 HA 0.03 0.12 0.48 -0.75 4.63 4.50 1b8vA1 ASP 29 HB2 -0.00 -0.00 -0.05 -0.04 2.71 2.61 1b8vA1 ASP 29 HB3 0.00 -0.05 -0.05 -0.04 2.70 2.57 1b8vA1 MET 30 H 0.01 0.09 -0.10 -0.55 8.47 7.92 1b8vA1 MET 30 HA 0.13 0.18 0.67 -0.75 4.52 4.74 1b8vA1 MET 30 HB2 0.03 -0.09 0.00 -0.04 2.15 2.05 1b8vA1 MET 30 HB3 0.01 0.04 0.03 -0.04 2.03 2.07 1b8vA1 MET 30 HG2 0.03 0.09 -0.27 -0.04 2.63 2.44 1b8vA1 MET 30 HG3 0.09 0.00 0.01 -0.04 2.56 2.62 1b8vA1 MET 30 HE3 -0.00 0.02 -0.13 -0.04 2.10 1.94 1b8vA1 LEU 31 H 0.01 0.10 -0.10 -0.55 8.37 7.83 1b8vA1 LEU 31 HA -0.05 0.26 0.94 -0.75 4.35 4.75 1b8vA1 LEU 31 HB2 -0.03 0.11 -0.00 -0.04 1.64 1.67 1b8vA1 LEU 31 HB3 -0.05 0.04 0.09 -0.04 1.64 1.68 1b8vA1 LEU 31 HG -0.02 -0.20 -0.36 -0.04 1.64 1.02 1b8vA1 LEU 31 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 1b8vA1 LEU 31 HD23 -0.07 0.04 -0.14 -0.04 0.89 0.69 1b8vA1 GLY 32 H 0.04 0.13 -0.26 -0.55 8.43 7.79 1b8vA1 GLY 32 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 1b8vA1 GLY 32 HA3 -0.01 0.20 0.88 -0.51 4.01 4.58 1b8vA1 LYS 33 H 0.02 0.12 0.15 -0.55 8.42 8.16 1b8vA1 LYS 33 HA 0.01 0.18 0.45 -0.75 4.32 4.20 1b8vA1 LYS 33 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 1b8vA1 LYS 33 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1b8vA1 LYS 33 HG2 0.03 -0.02 0.05 -0.04 1.46 1.49 1b8vA1 LYS 33 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1b8vA1 LYS 33 HD2 0.03 -0.03 0.07 -0.04 1.69 1.71 1b8vA1 LYS 33 HD3 0.02 0.13 0.08 -0.04 1.68 1.87 1b8vA1 LYS 33 HE2 0.02 -0.03 -0.15 -0.04 2.99 2.79 1b8vA1 LYS 33 HE3 0.03 -0.09 -0.02 -0.04 2.99 2.87 1b8vA1 ASP 34 H 0.00 0.00 -0.46 -0.55 8.40 7.39 1b8vA1 ASP 34 HA 0.00 0.20 0.80 -0.75 4.63 4.88 1b8vA1 ASP 34 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1b8vA1 ASP 34 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 1b8vA1 GLN 35 H -0.01 0.34 -0.36 -0.55 8.47 7.90 1b8vA1 GLN 35 HA -0.02 0.31 0.86 -0.75 4.36 4.76 1b8vA1 GLN 35 HB2 -0.03 -0.03 -0.13 -0.04 2.15 1.93 1b8vA1 GLN 35 HB3 -0.02 -0.04 -0.10 -0.04 2.02 1.81 1b8vA1 GLN 35 HG2 -0.04 -0.09 -0.06 -0.04 2.40 2.17 1b8vA1 GLN 35 HG3 -0.03 0.02 -0.28 -0.04 2.39 2.06 1b8vA1 GLN 35 HE21 -0.03 0.48 -0.10 -0.04 6.97 7.29 1b8vA1 GLN 35 HE22 -0.03 0.25 -0.06 -0.04 7.69 7.81 1b8vA1 PRO 36 HA -0.01 0.12 0.56 -0.51 4.44 4.60 1b8vA1 PRO 36 HB2 -0.01 -0.11 0.04 -0.04 2.28 2.16 1b8vA1 PRO 36 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1b8vA1 PRO 36 HG2 -0.00 0.20 0.10 -0.04 2.03 2.28 1b8vA1 PRO 36 HG3 -0.00 -0.04 -0.00 -0.04 2.03 1.95 1b8vA1 PRO 36 HD2 -0.01 0.12 -0.04 -0.04 3.68 3.71 1b8vA1 PRO 36 HD3 -0.01 0.39 0.14 -0.04 3.65 4.13 1b8vA1 VAL 37 H -0.02 0.55 0.38 -0.55 8.24 8.60 1b8vA1 VAL 37 HA -0.02 0.25 1.19 -0.75 4.13 4.79 1b8vA1 VAL 37 HB -0.04 -0.03 0.00 -0.04 2.12 2.02 1b8vA1 VAL 37 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.76 1b8vA1 VAL 37 HG23 -0.06 -0.02 -0.13 -0.04 0.95 0.70 1b8vA1 ILE 38 H -0.02 0.70 0.33 -0.55 8.25 8.72 1b8vA1 ILE 38 HA -0.01 0.18 0.85 -0.75 4.18 4.45 1b8vA1 ILE 38 HB -0.01 -0.02 -0.01 -0.04 1.89 1.82 1b8vA1 ILE 38 HG12 -0.00 0.01 -0.28 -0.04 1.49 1.17 1b8vA1 ILE 38 HG13 -0.01 -0.01 -0.40 -0.04 1.21 0.75 1b8vA1 ILE 38 HG23 0.01 -0.03 -0.31 -0.04 0.93 0.55 1b8vA1 ILE 38 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 1b8vA1 LEU 39 H -0.01 0.60 0.23 -0.55 8.37 8.64 1b8vA1 LEU 39 HA -0.01 0.33 1.10 -0.75 4.35 5.01 1b8vA1 LEU 39 HB2 -0.03 -0.01 0.24 -0.04 1.64 1.80 1b8vA1 LEU 39 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 1b8vA1 LEU 39 HG -0.05 0.05 -0.12 -0.04 1.64 1.47 1b8vA1 LEU 39 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1b8vA1 LEU 39 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1b8vA1 GLN 40 H 0.00 0.69 0.25 -0.55 8.47 8.87 1b8vA1 GLN 40 HA 0.15 0.12 0.90 -0.75 4.36 4.77 1b8vA1 GLN 40 HB2 -0.05 0.01 0.16 -0.04 2.15 2.23 1b8vA1 GLN 40 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 1b8vA1 GLN 40 HG2 0.07 -0.04 -0.25 -0.04 2.40 2.14 1b8vA1 GLN 40 HG3 0.01 -0.06 -0.35 -0.04 2.39 1.94 1b8vA1 GLN 40 HE21 -0.04 0.33 -0.21 -0.04 6.97 7.01 1b8vA1 GLN 40 HE22 -0.08 0.16 -0.02 -0.04 7.69 7.72 1b8vA1 LEU 41 H 0.08 0.73 0.31 -0.55 8.37 8.94 1b8vA1 LEU 41 HA 0.00 0.17 1.01 -0.75 4.35 4.78 1b8vA1 LEU 41 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.70 1b8vA1 LEU 41 HB3 -0.00 -0.09 0.03 -0.04 1.64 1.54 1b8vA1 LEU 41 HG -0.00 0.09 -0.14 -0.04 1.64 1.54 1b8vA1 LEU 41 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1b8vA1 LEU 41 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 1b8vA1 LEU 42 H -0.03 0.61 0.44 -0.55 8.37 8.85 1b8vA1 LEU 42 HA -0.01 0.30 1.05 -0.75 4.35 4.95 1b8vA1 LEU 42 HB2 -0.23 0.06 -0.21 -0.04 1.64 1.22 1b8vA1 LEU 42 HB3 -0.14 -0.07 0.05 -0.04 1.64 1.44 1b8vA1 LEU 42 HG -0.08 -0.07 -0.35 -0.04 1.64 1.10 1b8vA1 LEU 42 HD13 -0.09 0.07 -0.45 -0.04 0.93 0.42 1b8vA1 LEU 42 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.43 1b8vA1 GLU 43 H -0.02 0.65 0.29 -0.55 8.60 8.98 1b8vA1 GLU 43 HA -0.01 -0.09 0.75 -0.75 4.29 4.19 1b8vA1 GLU 43 HB2 -0.01 0.09 -0.10 -0.04 2.09 2.04 1b8vA1 GLU 43 HB3 -0.00 0.16 -0.10 -0.04 1.99 2.00 1b8vA1 GLU 43 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.11 1b8vA1 GLU 43 HG3 0.01 0.20 -0.06 -0.04 2.34 2.44 1b8vA1 ILE 44 H -0.00 0.02 0.13 -0.55 8.25 7.85 1b8vA1 ILE 44 HA -0.01 0.18 0.49 -0.75 4.18 4.08 1b8vA1 ILE 44 HB -0.00 0.02 0.12 -0.04 1.89 1.99 1b8vA1 ILE 44 HG12 0.00 -0.06 0.14 -0.04 1.49 1.53 1b8vA1 ILE 44 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.08 1b8vA1 ILE 44 HG23 -0.00 0.01 0.06 -0.04 0.93 0.96 1b8vA1 ILE 44 HD13 0.00 0.02 0.03 -0.04 0.88 0.90 1b8vA1 PRO 45 HA -0.01 0.11 0.40 -0.51 4.44 4.43 1b8vA1 PRO 45 HB2 -0.00 0.00 0.04 -0.04 2.28 2.28 1b8vA1 PRO 45 HB3 -0.00 0.11 0.18 -0.04 2.02 2.26 1b8vA1 PRO 45 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.03 1b8vA1 PRO 45 HG3 -0.00 0.09 0.12 -0.04 2.03 2.19 1b8vA1 PRO 45 HD2 -0.01 0.01 0.28 -0.04 3.68 3.93 1b8vA1 PRO 45 HD3 -0.01 0.30 0.29 -0.04 3.65 4.18 1b8vA1 ASN 46 H -0.00 0.01 -0.37 -0.55 8.53 7.62 1b8vA1 ASN 46 HA -0.00 0.07 0.38 -0.75 4.76 4.45 1b8vA1 ASN 46 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 1b8vA1 ASN 46 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 1b8vA1 ASN 46 HD21 0.00 0.07 0.03 -0.04 7.03 7.09 1b8vA1 ASN 46 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1b8vA1 GLU 47 H -0.00 0.17 0.20 -0.55 8.60 8.43 1b8vA1 GLU 47 HA -0.00 0.14 0.38 -0.75 4.29 4.05 1b8vA1 GLU 47 HB2 -0.00 0.08 0.17 -0.04 2.09 2.29 1b8vA1 GLU 47 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.04 1b8vA1 GLU 47 HG2 -0.00 -0.01 -0.25 -0.04 2.34 2.04 1b8vA1 GLU 47 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 1b8vA1 LYS 48 H -0.00 0.08 -0.13 -0.55 8.42 7.81 1b8vA1 LYS 48 HA -0.00 0.12 0.48 -0.75 4.32 4.16 1b8vA1 LYS 48 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1b8vA1 LYS 48 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1b8vA1 LYS 48 HG2 -0.00 0.00 -0.19 -0.04 1.46 1.23 1b8vA1 LYS 48 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1b8vA1 LYS 48 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1b8vA1 LYS 48 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 1b8vA1 LYS 48 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1b8vA1 LYS 48 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1b8vA1 ALA 49 H 0.00 0.13 -0.17 -0.55 8.40 7.82 1b8vA1 ALA 49 HA 0.00 0.07 0.50 -0.75 4.34 4.16 1b8vA1 ALA 49 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1b8vA1 GLN 50 H -0.00 0.54 -0.19 -0.55 8.47 8.27 1b8vA1 GLN 50 HA -0.01 0.04 0.45 -0.75 4.36 4.09 1b8vA1 GLN 50 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 1b8vA1 GLN 50 HB3 -0.01 -0.02 -0.08 -0.04 2.02 1.87 1b8vA1 GLN 50 HG2 -0.01 0.16 -0.20 -0.04 2.40 2.31 1b8vA1 GLN 50 HG3 -0.01 0.04 -0.13 -0.04 2.39 2.24 1b8vA1 GLN 50 HE21 -0.01 0.14 -0.08 -0.04 6.97 6.98 1b8vA1 GLN 50 HE22 -0.01 0.40 -0.37 -0.04 7.69 7.68 1b8vA1 LYS 51 H -0.00 0.51 -0.15 -0.55 8.42 8.22 1b8vA1 LYS 51 HA -0.00 0.08 0.48 -0.75 4.32 4.12 1b8vA1 LYS 51 HB2 -0.00 0.12 0.15 -0.04 1.87 2.10 1b8vA1 LYS 51 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1b8vA1 LYS 51 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1b8vA1 LYS 51 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 1b8vA1 LYS 51 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1b8vA1 LYS 51 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1b8vA1 LYS 51 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1b8vA1 LYS 51 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1b8vA1 ALA 52 H 0.00 0.41 -0.19 -0.55 8.40 8.08 1b8vA1 ALA 52 HA 0.01 0.06 0.49 -0.75 4.34 4.14 1b8vA1 ALA 52 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1b8vA1 LEU 53 H 0.01 0.44 -0.28 -0.55 8.37 7.99 1b8vA1 LEU 53 HA 0.03 0.03 0.36 -0.75 4.35 4.01 1b8vA1 LEU 53 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 1b8vA1 LEU 53 HB3 -0.00 0.17 0.08 -0.04 1.64 1.85 1b8vA1 LEU 53 HG -0.01 0.04 -0.24 -0.04 1.64 1.39 1b8vA1 LEU 53 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.71 1b8vA1 LEU 53 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 1b8vA1 GLN 54 H 0.01 0.28 -0.53 -0.55 8.47 7.68 1b8vA1 GLN 54 HA -0.00 0.04 0.45 -0.75 4.36 4.10 1b8vA1 GLN 54 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 1b8vA1 GLN 54 HB3 0.00 0.19 0.17 -0.04 2.02 2.34 1b8vA1 GLN 54 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 1b8vA1 GLN 54 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.25 1b8vA1 GLN 54 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 1b8vA1 GLN 54 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 1b8vA1 GLY 55 H 0.02 0.36 -0.19 -0.55 8.43 8.08 1b8vA1 GLY 55 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 1b8vA1 GLY 55 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 1b8vA1 VAL 56 H 0.07 0.49 -0.14 -0.55 8.24 8.11 1b8vA1 VAL 56 HA 0.25 0.03 0.46 -0.75 4.13 4.12 1b8vA1 VAL 56 HB 0.08 0.08 0.06 -0.04 2.12 2.30 1b8vA1 VAL 56 HG13 0.14 0.00 -0.10 -0.04 0.97 0.97 1b8vA1 VAL 56 HG23 0.18 0.07 0.05 -0.04 0.95 1.21 1b8vA1 MET 57 H 0.04 0.44 -0.30 -0.55 8.47 8.09 1b8vA1 MET 57 HA -0.01 0.01 0.45 -0.75 4.52 4.21 1b8vA1 MET 57 HB2 0.01 0.16 0.13 -0.04 2.15 2.40 1b8vA1 MET 57 HB3 -0.00 -0.02 -0.03 -0.04 2.03 1.94 1b8vA1 MET 57 HG2 -0.02 -0.04 -0.05 -0.04 2.63 2.47 1b8vA1 MET 57 HG3 -0.01 0.13 0.03 -0.04 2.56 2.67 1b8vA1 MET 57 HE3 -0.04 -0.02 -0.22 -0.04 2.10 1.79 1b8vA1 MET 58 H 0.05 0.44 -0.22 -0.55 8.47 8.19 1b8vA1 MET 58 HA 0.03 0.03 0.46 -0.75 4.52 4.29 1b8vA1 MET 58 HB2 0.05 0.20 0.19 -0.04 2.15 2.56 1b8vA1 MET 58 HB3 0.04 -0.04 -0.00 -0.04 2.03 1.98 1b8vA1 MET 58 HG2 0.02 -0.04 0.04 -0.04 2.63 2.61 1b8vA1 MET 58 HG3 0.02 0.22 0.04 -0.04 2.56 2.80 1b8vA1 MET 58 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.96 1b8vA1 GLU 59 H 0.12 0.41 -0.19 -0.55 8.60 8.40 1b8vA1 GLU 59 HA 0.12 0.03 0.42 -0.75 4.29 4.09 1b8vA1 GLU 59 HB2 0.38 0.16 0.14 -0.04 2.09 2.72 1b8vA1 GLU 59 HB3 0.32 -0.03 -0.02 -0.04 1.99 2.22 1b8vA1 GLU 59 HG2 0.13 -0.04 0.02 -0.04 2.34 2.41 1b8vA1 GLU 59 HG3 0.20 0.14 0.06 -0.04 2.34 2.71 1b8vA1 ILE 60 H 0.09 0.43 -0.22 -0.55 8.25 8.00 1b8vA1 ILE 60 HA 0.19 0.02 0.41 -0.75 4.18 4.05 1b8vA1 ILE 60 HB -0.02 0.10 0.12 -0.04 1.89 2.04 1b8vA1 ILE 60 HG12 -0.83 -0.07 -0.07 -0.04 1.49 0.49 1b8vA1 ILE 60 HG13 -0.29 0.27 0.04 -0.04 1.21 1.18 1b8vA1 ILE 60 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 1b8vA1 ILE 60 HD13 -0.27 -0.03 -0.10 -0.04 0.88 0.44 1b8vA1 ASP 61 H 0.04 0.51 -0.20 -0.55 8.40 8.20 1b8vA1 ASP 61 HA 0.02 0.05 0.52 -0.75 4.63 4.47 1b8vA1 ASP 61 HB2 0.02 0.14 0.18 -0.04 2.71 3.01 1b8vA1 ASP 61 HB3 0.01 -0.05 0.02 -0.04 2.70 2.63 1b8vA1 ASP 62 H 0.03 0.40 -0.25 -0.55 8.40 8.03 1b8vA1 ASP 62 HA -0.02 0.04 0.47 -0.75 4.63 4.36 1b8vA1 ASP 62 HB2 0.03 0.08 0.14 -0.04 2.71 2.92 1b8vA1 ASP 62 HB3 -0.01 -0.07 0.16 -0.04 2.70 2.74 1b8vA1 CYS 63 H -0.11 0.28 -0.81 -0.55 8.50 7.31 1b8vA1 CYS 63 HA -0.23 0.12 0.78 -0.75 4.58 4.50 1b8vA1 CYS 63 HB2 -0.78 0.15 0.07 -0.04 2.97 2.38 1b8vA1 CYS 63 HB3 -1.27 -0.06 0.05 -0.04 2.97 1.65 1b8vA1 ALA 64 H -0.15 0.41 -0.13 -0.55 8.40 7.99 1b8vA1 ALA 64 HA -0.06 0.06 0.31 -0.75 4.34 3.89 1b8vA1 ALA 64 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1b8vA1 PHE 65 H -0.06 0.09 -0.11 -0.55 8.34 7.71 1b8vA1 PHE 65 HA 0.02 0.16 0.47 -0.75 4.62 4.51 1b8vA1 PHE 65 HB2 0.00 -0.05 0.14 -0.04 3.15 3.20 1b8vA1 PHE 65 HB3 0.01 0.08 0.00 -0.04 3.06 3.11 1b8vA1 PHE 65 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1b8vA1 PHE 65 HE2 0.08 -0.06 -0.00 -0.04 7.38 7.36 1b8vA1 PHE 65 HZ 0.20 -0.09 0.00 -0.04 7.32 7.39 1b8vA1 PRO 66 HA 0.06 0.08 0.39 -0.51 4.44 4.46 1b8vA1 PRO 66 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 1b8vA1 PRO 66 HB3 0.04 -0.00 0.13 -0.04 2.02 2.15 1b8vA1 PRO 66 HG2 0.08 0.03 0.10 -0.04 2.03 2.20 1b8vA1 PRO 66 HG3 0.07 0.01 0.11 -0.04 2.03 2.17 1b8vA1 PRO 66 HD2 0.22 0.05 0.29 -0.04 3.68 4.20 1b8vA1 PRO 66 HD3 0.08 0.27 0.32 -0.04 3.65 4.28 1b8vA1 LEU 67 H 0.09 0.10 -0.24 -0.55 8.37 7.78 1b8vA1 LEU 67 HA 0.02 0.15 0.53 -0.75 4.35 4.30 1b8vA1 LEU 67 HB2 -0.01 0.16 -0.01 -0.04 1.64 1.74 1b8vA1 LEU 67 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 1b8vA1 LEU 67 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 1b8vA1 LEU 67 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.74 1b8vA1 LEU 67 HD23 0.01 0.06 -0.35 -0.04 0.89 0.57 1b8vA1 LEU 68 H 0.09 0.25 -0.28 -0.55 8.37 7.89 1b8vA1 LEU 68 HA -0.00 0.09 0.69 -0.75 4.35 4.38 1b8vA1 LEU 68 HB2 0.09 -0.05 0.13 -0.04 1.64 1.77 1b8vA1 LEU 68 HB3 0.09 0.08 0.19 -0.04 1.64 1.96 1b8vA1 LEU 68 HG 0.02 -0.07 -0.14 -0.04 1.64 1.41 1b8vA1 LEU 68 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1b8vA1 LEU 68 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1b8vA1 ALA 69 H 0.00 0.64 0.46 -0.55 8.40 8.95 1b8vA1 ALA 69 HA 0.01 0.12 0.57 -0.75 4.34 4.28 1b8vA1 ALA 69 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 1b8vA1 GLY 70 H 0.00 0.26 0.02 -0.55 8.43 8.17 1b8vA1 GLY 70 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 1b8vA1 GLY 70 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 1b8vA1 MET 71 H -0.00 0.24 0.11 -0.55 8.47 8.26 1b8vA1 MET 71 HA -0.00 0.29 0.76 -0.75 4.52 4.81 1b8vA1 MET 71 HB2 -0.01 0.11 -0.04 -0.04 2.15 2.17 1b8vA1 MET 71 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.92 1b8vA1 MET 71 HG2 -0.02 -0.05 -0.24 -0.04 2.63 2.27 1b8vA1 MET 71 HG3 -0.02 0.04 0.01 -0.04 2.56 2.55 1b8vA1 MET 71 HE3 0.00 0.03 -0.03 -0.04 2.10 2.06 1b8vA1 THR 72 H 0.02 0.66 0.42 -0.55 8.28 8.83 1b8vA1 THR 72 HA -0.08 0.16 0.99 -0.75 4.39 4.71 1b8vA1 THR 72 HB -0.24 0.04 0.05 -0.04 4.32 4.13 1b8vA1 THR 72 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1b8vA1 ALA 73 H -0.23 0.17 0.20 -0.55 8.40 8.01 1b8vA1 ALA 73 HA -0.10 0.23 0.99 -0.75 4.34 4.71 1b8vA1 ALA 73 HB3 -0.09 -0.00 0.01 -0.04 1.41 1.28 1b8vA1 HIS 74 H -0.01 0.55 0.38 -0.55 8.41 8.79 1b8vA1 HIS 74 HA -0.05 0.16 0.87 -0.75 4.63 4.86 1b8vA1 HIS 74 HB2 -0.12 0.01 -0.09 -0.04 3.26 3.02 1b8vA1 HIS 74 HB3 -0.09 -0.19 0.08 -0.04 3.20 2.96 1b8vA1 HIS 74 HD2 -0.09 0.14 -0.31 -0.04 6.97 6.67 1b8vA1 HIS 74 HE1 -0.04 0.05 -0.17 -0.04 7.75 7.54 1b8vA1 ALA 75 H 0.04 0.11 0.20 -0.55 8.40 8.21 1b8vA1 ALA 75 HA -0.01 0.37 0.80 -0.75 4.34 4.76 1b8vA1 ALA 75 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.38 1b8vA1 ASP 76 H 0.02 0.07 0.10 -0.55 8.40 8.04 1b8vA1 ASP 76 HA -0.02 0.29 0.88 -0.75 4.63 5.02 1b8vA1 ASP 76 HB2 0.00 0.10 -0.06 -0.04 2.71 2.71 1b8vA1 ASP 76 HB3 0.01 -0.05 0.16 -0.04 2.70 2.77 1b8vA1 PRO 77 HA -0.37 0.05 0.44 -0.51 4.44 4.04 1b8vA1 PRO 77 HB2 0.22 0.13 -0.06 -0.04 2.28 2.53 1b8vA1 PRO 77 HB3 0.06 0.01 0.03 -0.04 2.02 2.09 1b8vA1 PRO 77 HG2 0.03 0.06 0.03 -0.04 2.03 2.12 1b8vA1 PRO 77 HG3 0.03 0.09 -0.02 -0.04 2.03 2.09 1b8vA1 PRO 77 HD2 -0.01 0.15 0.25 -0.04 3.68 4.02 1b8vA1 PRO 77 HD3 -0.04 0.15 0.02 -0.04 3.65 3.74 1b8vA1 MET 78 H -0.01 0.07 -0.34 -0.55 8.47 7.64 1b8vA1 MET 78 HA 0.06 0.18 0.37 -0.75 4.52 4.38 1b8vA1 MET 78 HB2 0.02 -0.05 0.05 -0.04 2.15 2.12 1b8vA1 MET 78 HB3 0.01 0.01 -0.09 -0.04 2.03 1.91 1b8vA1 MET 78 HG2 0.02 0.00 -0.02 -0.04 2.63 2.59 1b8vA1 MET 78 HG3 0.02 0.06 -0.00 -0.04 2.56 2.59 1b8vA1 MET 78 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1b8vA1 THR 79 H -0.08 0.11 -0.25 -0.55 8.28 7.51 1b8vA1 THR 79 HA -0.06 0.24 0.76 -0.75 4.39 4.58 1b8vA1 THR 79 HB 0.08 0.07 0.02 -0.04 4.32 4.44 1b8vA1 THR 79 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1b8vA1 ALA 80 H -0.34 0.28 -0.05 -0.55 8.40 7.75 1b8vA1 ALA 80 HA -1.20 0.08 0.21 -0.75 4.34 2.67 1b8vA1 ALA 80 HB3 -0.56 -0.03 -0.11 -0.04 1.41 0.66 1b8vA1 PHE 81 H -0.23 0.41 -0.33 -0.55 8.34 7.63 1b8vA1 PHE 81 HA -0.08 0.11 0.50 -0.75 4.62 4.40 1b8vA1 PHE 81 HB2 -0.05 0.13 -0.14 -0.04 3.15 3.06 1b8vA1 PHE 81 HB3 -0.03 -0.00 0.01 -0.04 3.06 2.99 1b8vA1 PHE 81 HD2 -0.04 0.07 -0.11 -0.04 7.28 7.16 1b8vA1 PHE 81 HE2 -0.03 -0.07 -0.11 -0.04 7.38 7.13 1b8vA1 PHE 81 HZ -0.04 -0.11 -0.11 -0.04 7.32 7.02 1b8vA1 LYS 82 H -0.08 0.23 -0.76 -0.55 8.42 7.26 1b8vA1 LYS 82 HA 0.02 0.10 0.22 -0.75 4.32 3.90 1b8vA1 LYS 82 HB2 -0.07 0.30 0.09 -0.04 1.87 2.15 1b8vA1 LYS 82 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.65 1b8vA1 LYS 82 HG2 -0.00 0.09 0.07 -0.04 1.46 1.58 1b8vA1 LYS 82 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.36 1b8vA1 LYS 82 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 1b8vA1 LYS 82 HD3 0.00 0.12 0.05 -0.04 1.68 1.81 1b8vA1 LYS 82 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1b8vA1 LYS 82 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.87 1b8vA1 ASP 83 H 0.01 0.74 0.28 -0.55 8.40 8.89 1b8vA1 ASP 83 HA -0.00 0.05 0.28 -0.75 4.63 4.21 1b8vA1 ASP 83 HB2 -0.00 0.13 -0.17 -0.04 2.71 2.63 1b8vA1 ASP 83 HB3 -0.01 -0.06 0.18 -0.04 2.70 2.77 1b8vA1 ALA 84 H 0.03 0.46 -0.47 -0.55 8.40 7.88 1b8vA1 ALA 84 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1b8vA1 ALA 84 HB3 0.07 0.02 -0.04 -0.04 1.41 1.43 1b8vA1 ASP 85 H -0.03 0.52 0.45 -0.55 8.40 8.79 1b8vA1 ASP 85 HA -0.07 0.07 0.72 -0.75 4.63 4.60 1b8vA1 ASP 85 HB2 -0.06 0.05 0.19 -0.04 2.71 2.85 1b8vA1 ASP 85 HB3 -0.08 0.00 0.10 -0.04 2.70 2.67 1b8vA1 VAL 86 H -0.04 0.38 0.34 -0.55 8.24 8.37 1b8vA1 VAL 86 HA -0.11 0.30 0.95 -0.75 4.13 4.52 1b8vA1 VAL 86 HB -0.04 -0.07 0.05 -0.04 2.12 2.02 1b8vA1 VAL 86 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1b8vA1 VAL 86 HG23 -0.14 0.00 -0.17 -0.04 0.95 0.60 1b8vA1 ALA 87 H -0.03 0.66 0.34 -0.55 8.40 8.83 1b8vA1 ALA 87 HA 0.08 0.29 0.98 -0.75 4.34 4.94 1b8vA1 ALA 87 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.32 1b8vA1 LEU 88 H 0.09 0.71 0.32 -0.55 8.37 8.94 1b8vA1 LEU 88 HA 0.06 0.27 0.99 -0.75 4.35 4.92 1b8vA1 LEU 88 HB2 0.05 0.03 0.18 -0.04 1.64 1.86 1b8vA1 LEU 88 HB3 0.05 -0.12 0.01 -0.04 1.64 1.55 1b8vA1 LEU 88 HG 0.05 0.06 -0.03 -0.04 1.64 1.68 1b8vA1 LEU 88 HD13 0.04 -0.00 -0.30 -0.04 0.93 0.63 1b8vA1 LEU 88 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 1b8vA1 LEU 89 H 0.11 0.86 0.24 -0.55 8.37 9.03 1b8vA1 LEU 89 HA 0.14 -0.02 0.82 -0.75 4.35 4.55 1b8vA1 LEU 89 HB2 0.24 0.10 0.23 -0.04 1.64 2.18 1b8vA1 LEU 89 HB3 0.39 0.01 0.10 -0.04 1.64 2.10 1b8vA1 LEU 89 HG 0.12 -0.04 -0.04 -0.04 1.64 1.63 1b8vA1 LEU 89 HD13 0.07 0.04 -0.30 -0.04 0.93 0.69 1b8vA1 LEU 89 HD23 0.24 0.04 -0.11 -0.04 0.89 1.01 1b8vA1 VAL 90 H 0.09 0.26 0.09 -0.55 8.24 8.14 1b8vA1 VAL 90 HA 0.10 -0.02 0.79 -0.75 4.13 4.24 1b8vA1 VAL 90 HB 0.06 0.29 0.01 -0.04 2.12 2.44 1b8vA1 VAL 90 HG13 0.06 -0.04 -0.10 -0.04 0.97 0.85 1b8vA1 VAL 90 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 1b8vA1 GLY 91 H 0.07 -0.03 -0.19 -0.55 8.43 7.73 1b8vA1 GLY 91 HA2 0.05 0.03 0.49 -0.51 4.01 4.08 1b8vA1 GLY 91 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 1b8vA1 ALA 92 H 0.07 0.26 0.25 -0.55 8.40 8.43 1b8vA1 ALA 92 HA 0.15 0.09 0.42 -0.75 4.34 4.24 1b8vA1 ALA 92 HB3 0.23 0.06 -0.15 -0.04 1.41 1.51 1b8vA1 ARG 93 H 0.13 0.19 0.09 -0.55 8.46 8.32 1b8vA1 ARG 93 HA 0.05 0.13 0.81 -0.75 4.34 4.58 1b8vA1 ARG 93 HB2 0.06 -0.03 0.02 -0.04 1.90 1.91 1b8vA1 ARG 93 HB3 0.07 -0.00 0.11 -0.04 1.80 1.94 1b8vA1 ARG 93 HG2 0.04 -0.04 0.01 -0.04 1.67 1.63 1b8vA1 ARG 93 HG3 0.04 0.23 -0.09 -0.04 1.67 1.81 1b8vA1 ARG 93 HD2 0.03 0.02 0.10 -0.04 3.22 3.33 1b8vA1 ARG 93 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 1b8vA1 PRO 94 HA 0.04 0.07 0.51 -0.51 4.44 4.56 1b8vA1 PRO 94 HB2 0.03 0.07 0.00 -0.04 2.28 2.33 1b8vA1 PRO 94 HB3 0.04 -0.02 0.08 -0.04 2.02 2.07 1b8vA1 PRO 94 HG2 0.03 0.03 -0.05 -0.04 2.03 2.00 1b8vA1 PRO 94 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 1b8vA1 PRO 94 HD2 0.04 0.05 0.29 -0.04 3.68 4.01 1b8vA1 PRO 94 HD3 0.04 0.25 0.26 -0.04 3.65 4.17 1b8vA1 ARG 95 H 0.02 0.10 0.13 -0.55 8.46 8.16 1b8vA1 ARG 95 HA 0.02 0.12 0.75 -0.75 4.34 4.48 1b8vA1 ARG 95 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 1b8vA1 ARG 95 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1b8vA1 ARG 95 HG2 0.01 0.17 -0.14 -0.04 1.67 1.67 1b8vA1 ARG 95 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 1b8vA1 ARG 95 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 1b8vA1 ARG 95 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.12 1b8vA1 GLY 96 H 0.02 0.11 0.13 -0.55 8.43 8.14 1b8vA1 GLY 96 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 1b8vA1 GLY 96 HA3 0.01 0.05 0.35 -0.51 4.01 3.92 1b8vA1 PRO 97 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1b8vA1 PRO 97 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 1b8vA1 PRO 97 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1b8vA1 PRO 97 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 1b8vA1 PRO 97 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1b8vA1 PRO 97 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1b8vA1 PRO 97 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 1b8vA1 GLY 98 H 0.00 0.16 0.15 -0.55 8.43 8.20 1b8vA1 GLY 98 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1b8vA1 GLY 98 HA3 0.01 0.10 0.47 -0.51 4.01 4.07 1b8vA1 MET 99 H 0.01 0.21 -0.87 -0.55 8.47 7.27 1b8vA1 MET 99 HA 0.01 0.02 0.50 -0.75 4.52 4.30 1b8vA1 MET 99 HB2 0.01 0.01 -0.12 -0.04 2.15 2.01 1b8vA1 MET 99 HB3 0.01 0.07 0.06 -0.04 2.03 2.13 1b8vA1 MET 99 HG2 0.02 0.05 -0.17 -0.04 2.63 2.48 1b8vA1 MET 99 HG3 0.02 -0.00 -0.04 -0.04 2.56 2.50 1b8vA1 MET 99 HE3 0.03 0.07 -0.14 -0.04 2.10 2.02 1b8vA1 GLU 100 H 0.01 0.12 0.22 -0.55 8.60 8.41 1b8vA1 GLU 100 HA 0.01 0.21 0.60 -0.75 4.29 4.35 1b8vA1 GLU 100 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 1b8vA1 GLU 100 HB3 0.01 -0.13 0.18 -0.04 1.99 2.00 1b8vA1 GLU 100 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1b8vA1 GLU 100 HG3 0.00 0.15 0.02 -0.04 2.34 2.47 1b8vA1 ARG 101 H 0.00 0.22 0.19 -0.55 8.46 8.31 1b8vA1 ARG 101 HA 0.01 0.12 0.45 -0.75 4.34 4.17 1b8vA1 ARG 101 HB2 0.00 0.06 0.16 -0.04 1.90 2.07 1b8vA1 ARG 101 HB3 0.00 0.00 0.11 -0.04 1.80 1.88 1b8vA1 ARG 101 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.54 1b8vA1 ARG 101 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 1b8vA1 ARG 101 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1b8vA1 ARG 101 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.16 1b8vA1 LYS 102 H 0.01 0.10 -0.09 -0.55 8.42 7.89 1b8vA1 LYS 102 HA 0.04 0.16 0.53 -0.75 4.32 4.29 1b8vA1 LYS 102 HB2 0.03 0.10 0.07 -0.04 1.87 2.03 1b8vA1 LYS 102 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 1b8vA1 LYS 102 HG2 0.01 -0.16 0.05 -0.04 1.46 1.32 1b8vA1 LYS 102 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 1b8vA1 LYS 102 HD2 0.00 0.07 -0.00 -0.04 1.69 1.71 1b8vA1 LYS 102 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1b8vA1 LYS 102 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1b8vA1 LYS 102 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 1b8vA1 ASP 103 H 0.02 0.07 -0.40 -0.55 8.40 7.54 1b8vA1 ASP 103 HA 0.04 0.11 0.49 -0.75 4.63 4.51 1b8vA1 ASP 103 HB2 0.02 0.17 0.07 -0.04 2.71 2.93 1b8vA1 ASP 103 HB3 0.02 0.03 0.02 -0.04 2.70 2.74 1b8vA1 LEU 104 H 0.03 0.34 -0.18 -0.55 8.37 8.01 1b8vA1 LEU 104 HA 0.04 0.08 0.48 -0.75 4.35 4.20 1b8vA1 LEU 104 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 1b8vA1 LEU 104 HB3 0.02 0.08 0.18 -0.04 1.64 1.87 1b8vA1 LEU 104 HG 0.03 0.01 -0.23 -0.04 1.64 1.40 1b8vA1 LEU 104 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1b8vA1 LEU 104 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1b8vA1 LEU 105 H 0.03 0.52 -0.05 -0.55 8.37 8.33 1b8vA1 LEU 105 HA 0.03 0.01 0.42 -0.75 4.35 4.07 1b8vA1 LEU 105 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 1b8vA1 LEU 105 HB3 0.05 0.11 -0.10 -0.04 1.64 1.65 1b8vA1 LEU 105 HG 0.02 0.04 0.01 -0.04 1.64 1.66 1b8vA1 LEU 105 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1b8vA1 LEU 105 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1b8vA1 GLU 106 H 0.06 0.43 -0.17 -0.55 8.60 8.37 1b8vA1 GLU 106 HA 0.03 0.08 0.54 -0.75 4.29 4.18 1b8vA1 GLU 106 HB2 0.07 0.05 0.16 -0.04 2.09 2.33 1b8vA1 GLU 106 HB3 0.07 -0.03 -0.03 -0.04 1.99 1.96 1b8vA1 GLU 106 HG2 0.13 0.00 0.08 -0.04 2.34 2.51 1b8vA1 GLU 106 HG3 0.15 0.13 0.13 -0.04 2.34 2.71 1b8vA1 ALA 107 H 0.05 0.48 -0.17 -0.55 8.40 8.22 1b8vA1 ALA 107 HA 0.05 0.02 0.47 -0.75 4.34 4.12 1b8vA1 ALA 107 HB3 0.05 0.03 0.16 -0.04 1.41 1.60 1b8vA1 ASN 108 H 0.08 0.54 -0.15 -0.55 8.53 8.45 1b8vA1 ASN 108 HA 0.19 -0.05 0.49 -0.75 4.76 4.63 1b8vA1 ASN 108 HB2 0.08 0.14 0.17 -0.04 2.88 3.23 1b8vA1 ASN 108 HB3 0.17 -0.04 0.02 -0.04 2.79 2.90 1b8vA1 ASN 108 HD21 0.08 0.45 0.20 -0.04 7.03 7.72 1b8vA1 ASN 108 HD22 0.07 0.22 0.13 -0.04 7.74 8.11 1b8vA1 ALA 109 H 0.07 0.55 -0.14 -0.55 8.40 8.34 1b8vA1 ALA 109 HA 0.10 -0.01 0.40 -0.75 4.34 4.07 1b8vA1 ALA 109 HB3 0.00 0.05 0.14 -0.04 1.41 1.57 1b8vA1 GLN 110 H 0.06 0.52 -0.27 -0.55 8.47 8.23 1b8vA1 GLN 110 HA 0.02 0.06 0.31 -0.75 4.36 4.00 1b8vA1 GLN 110 HB2 0.04 0.16 0.16 -0.04 2.15 2.46 1b8vA1 GLN 110 HB3 0.02 -0.08 0.09 -0.04 2.02 2.01 1b8vA1 GLN 110 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 1b8vA1 GLN 110 HG3 0.02 0.19 0.11 -0.04 2.39 2.67 1b8vA1 GLN 110 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.88 1b8vA1 GLN 110 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1b8vA1 ILE 111 H 0.10 0.28 -0.36 -0.55 8.25 7.72 1b8vA1 ILE 111 HA -0.03 0.04 0.48 -0.75 4.18 3.92 1b8vA1 ILE 111 HB 0.05 0.15 0.19 -0.04 1.89 2.24 1b8vA1 ILE 111 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.37 1b8vA1 ILE 111 HG13 0.05 0.29 0.10 -0.04 1.21 1.60 1b8vA1 ILE 111 HG23 -0.38 -0.03 -0.19 -0.04 0.93 0.30 1b8vA1 ILE 111 HD13 0.04 -0.05 -0.07 -0.04 0.88 0.76 1b8vA1 PHE 112 H 0.30 0.63 0.04 -0.55 8.34 8.76 1b8vA1 PHE 112 HA 0.04 -0.03 0.49 -0.75 4.62 4.36 1b8vA1 PHE 112 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 1b8vA1 PHE 112 HB3 0.02 0.02 0.06 -0.04 3.06 3.11 1b8vA1 PHE 112 HD2 0.05 0.18 0.04 -0.04 7.28 7.51 1b8vA1 PHE 112 HE2 0.05 -0.07 -0.04 -0.04 7.38 7.29 1b8vA1 PHE 112 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.20 1b8vA1 THR 113 H 0.09 0.49 -0.22 -0.55 8.28 8.09 1b8vA1 THR 113 HA 0.02 0.14 0.46 -0.75 4.39 4.26 1b8vA1 THR 113 HB -0.00 0.02 0.02 -0.04 4.32 4.32 1b8vA1 THR 113 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.21 1b8vA1 VAL 114 H 0.02 0.28 -0.23 -0.55 8.24 7.76 1b8vA1 VAL 114 HA 0.02 0.07 0.41 -0.75 4.13 3.88 1b8vA1 VAL 114 HB -0.00 0.18 0.22 -0.04 2.12 2.48 1b8vA1 VAL 114 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 1b8vA1 VAL 114 HG23 0.01 0.01 0.09 -0.04 0.95 1.02 1b8vA1 GLN 115 H -0.01 0.52 -0.02 -0.55 8.47 8.41 1b8vA1 GLN 115 HA 0.16 -0.03 0.43 -0.75 4.36 4.16 1b8vA1 GLN 115 HB2 -0.09 0.06 0.04 -0.04 2.15 2.12 1b8vA1 GLN 115 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 1b8vA1 GLN 115 HG2 0.09 -0.09 -0.01 -0.04 2.40 2.35 1b8vA1 GLN 115 HG3 -0.12 0.33 0.04 -0.04 2.39 2.59 1b8vA1 GLN 115 HE21 -0.10 -0.14 -0.08 -0.04 6.97 6.62 1b8vA1 GLN 115 HE22 -0.07 0.01 -0.07 -0.04 7.69 7.52 1b8vA1 GLY 116 H 0.03 0.42 -0.42 -0.55 8.43 7.92 1b8vA1 GLY 116 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 1b8vA1 GLY 116 HA3 0.01 0.19 0.29 -0.51 4.01 3.99 1b8vA1 LYS 117 H 0.01 0.48 -0.15 -0.55 8.42 8.21 1b8vA1 LYS 117 HA 0.00 0.23 0.52 -0.75 4.32 4.32 1b8vA1 LYS 117 HB2 0.02 0.01 0.17 -0.04 1.87 2.02 1b8vA1 LYS 117 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1b8vA1 LYS 117 HG2 -0.01 0.04 0.13 -0.04 1.46 1.59 1b8vA1 LYS 117 HG3 -0.01 0.18 0.17 -0.04 1.46 1.76 1b8vA1 LYS 117 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.54 1b8vA1 LYS 117 HD3 0.00 -0.08 0.02 -0.04 1.68 1.58 1b8vA1 LYS 117 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1b8vA1 LYS 117 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1b8vA1 ALA 118 H 0.04 0.45 -0.27 -0.55 8.40 8.07 1b8vA1 ALA 118 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 1b8vA1 ALA 118 HB3 0.19 0.03 -0.10 -0.04 1.41 1.49 1b8vA1 ILE 119 H -0.08 0.53 -0.20 -0.55 8.25 7.95 1b8vA1 ILE 119 HA -0.08 -0.04 0.41 -0.75 4.18 3.71 1b8vA1 ILE 119 HB -0.07 0.16 0.08 -0.04 1.89 2.03 1b8vA1 ILE 119 HG12 -0.88 -0.06 -0.04 -0.04 1.49 0.47 1b8vA1 ILE 119 HG13 -0.92 0.10 0.03 -0.04 1.21 0.38 1b8vA1 ILE 119 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 1b8vA1 ILE 119 HD13 -0.45 -0.03 -0.14 -0.04 0.88 0.22 1b8vA1 ASP 120 H 0.01 0.50 -0.27 -0.55 8.40 8.10 1b8vA1 ASP 120 HA 0.04 0.01 0.32 -0.75 4.63 4.25 1b8vA1 ASP 120 HB2 0.02 0.16 0.21 -0.04 2.71 3.06 1b8vA1 ASP 120 HB3 0.01 0.16 0.21 -0.04 2.70 3.05 1b8vA1 ALA 121 H 0.02 0.37 -0.29 -0.55 8.40 7.96 1b8vA1 ALA 121 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1b8vA1 ALA 121 HB3 0.02 -0.04 0.07 -0.04 1.41 1.43 1b8vA1 VAL 122 H 0.04 0.48 0.02 -0.55 8.24 8.23 1b8vA1 VAL 122 HA 0.02 0.27 1.19 -0.75 4.13 4.85 1b8vA1 VAL 122 HB 0.02 -0.14 0.08 -0.04 2.12 2.04 1b8vA1 VAL 122 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.84 1b8vA1 VAL 122 HG23 0.08 0.15 -0.24 -0.04 0.95 0.89 1b8vA1 ALA 123 H 0.02 0.44 0.06 -0.55 8.40 8.36 1b8vA1 ALA 123 HA 0.02 -0.03 0.64 -0.75 4.34 4.23 1b8vA1 ALA 123 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1b8vA1 SER 124 H -0.02 0.43 0.05 -0.55 8.46 8.38 1b8vA1 SER 124 HA -0.02 0.01 0.41 -0.75 4.49 4.14 1b8vA1 SER 124 HB2 -0.03 0.04 -0.03 -0.04 3.95 3.89 1b8vA1 SER 124 HB3 -0.05 0.30 0.11 -0.04 3.93 4.26 1b8vA1 ARG 125 H -0.02 0.08 0.16 -0.55 8.46 8.13 1b8vA1 ARG 125 HA -0.01 0.21 0.43 -0.75 4.34 4.22 1b8vA1 ARG 125 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.88 1b8vA1 ARG 125 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 1b8vA1 ARG 125 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1b8vA1 ARG 125 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.63 1b8vA1 ARG 125 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 1b8vA1 ARG 125 HD3 0.00 0.03 0.05 -0.04 3.22 3.26 1b8vA1 ASN 126 H -0.04 -0.02 -0.45 -0.55 8.53 7.47 1b8vA1 ASN 126 HA -0.04 0.24 0.84 -0.75 4.76 5.05 1b8vA1 ASN 126 HB2 -0.06 -0.05 0.05 -0.04 2.88 2.78 1b8vA1 ASN 126 HB3 -0.06 0.03 0.17 -0.04 2.79 2.88 1b8vA1 ASN 126 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1b8vA1 ASN 126 HD22 -0.03 -0.06 -0.09 -0.04 7.74 7.52 1b8vA1 ILE 127 H -0.07 0.36 -0.27 -0.55 8.25 7.72 1b8vA1 ILE 127 HA -0.12 0.16 0.36 -0.75 4.18 3.82 1b8vA1 ILE 127 HB -0.08 0.08 0.05 -0.04 1.89 1.90 1b8vA1 ILE 127 HG12 -0.15 0.02 -0.55 -0.04 1.49 0.77 1b8vA1 ILE 127 HG13 -0.10 -0.02 -0.69 -0.04 1.21 0.36 1b8vA1 ILE 127 HG23 -0.15 -0.00 -0.17 -0.04 0.93 0.57 1b8vA1 ILE 127 HD13 -0.09 -0.03 -0.28 -0.04 0.88 0.43 1b8vA1 LYS 128 H -0.20 0.48 0.35 -0.55 8.42 8.49 1b8vA1 LYS 128 HA -0.20 0.19 0.85 -0.75 4.32 4.40 1b8vA1 LYS 128 HB2 -0.43 -0.03 0.28 -0.04 1.87 1.64 1b8vA1 LYS 128 HB3 -0.96 -0.08 0.03 -0.04 1.79 0.74 1b8vA1 LYS 128 HG2 -1.12 0.03 0.06 -0.04 1.46 0.38 1b8vA1 LYS 128 HG3 -0.50 0.13 0.03 -0.04 1.46 1.09 1b8vA1 LYS 128 HD2 -0.60 -0.01 0.03 -0.04 1.69 1.08 1b8vA1 LYS 128 HD3 -1.30 -0.11 -0.01 -0.04 1.68 0.22 1b8vA1 LYS 128 HE2 -0.80 -0.08 -0.07 -0.04 2.99 2.00 1b8vA1 LYS 128 HE3 -2.20 -0.03 -0.07 -0.04 2.99 0.65 1b8vA1 VAL 129 H 0.10 0.79 0.34 -0.55 8.24 8.93 1b8vA1 VAL 129 HA -0.03 0.15 1.11 -0.75 4.13 4.60 1b8vA1 VAL 129 HB -0.49 0.12 0.19 -0.04 2.12 1.90 1b8vA1 VAL 129 HG13 0.02 -0.05 -0.17 -0.04 0.97 0.73 1b8vA1 VAL 129 HG23 -0.47 0.02 -0.27 -0.04 0.95 0.18 1b8vA1 LEU 130 H 0.07 0.65 0.36 -0.55 8.37 8.91 1b8vA1 LEU 130 HA 0.02 0.21 0.81 -0.75 4.35 4.65 1b8vA1 LEU 130 HB2 0.09 0.08 -0.09 -0.04 1.64 1.67 1b8vA1 LEU 130 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 1b8vA1 LEU 130 HG -0.11 -0.12 -0.45 -0.04 1.64 0.93 1b8vA1 LEU 130 HD13 -0.73 -0.02 -0.24 -0.04 0.93 -0.09 1b8vA1 LEU 130 HD23 -0.12 -0.03 -0.06 -0.04 0.89 0.64 1b8vA1 VAL 131 H -0.01 0.60 0.22 -0.55 8.24 8.49 1b8vA1 VAL 131 HA 0.11 0.09 1.03 -0.75 4.13 4.61 1b8vA1 VAL 131 HB 0.00 0.01 0.21 -0.04 2.12 2.30 1b8vA1 VAL 131 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1b8vA1 VAL 131 HG23 0.15 0.03 -0.12 -0.04 0.95 0.97 1b8vA1 VAL 132 H 0.08 0.52 0.19 -0.55 8.24 8.48 1b8vA1 VAL 132 HA -0.05 0.05 0.83 -0.75 4.13 4.20 1b8vA1 VAL 132 HB 0.04 0.00 -0.00 -0.04 2.12 2.12 1b8vA1 VAL 132 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1b8vA1 VAL 132 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 1b8vA1 GLY 133 H 0.14 0.42 0.27 -0.55 8.43 8.70 1b8vA1 GLY 133 HA2 0.10 -0.03 0.33 -0.51 4.01 3.90 1b8vA1 GLY 133 HA3 0.22 0.13 0.05 -0.51 4.01 3.90 1b8vA1 ASN 134 H 0.08 0.07 0.11 -0.55 8.53 8.24 1b8vA1 ASN 134 HA 0.03 -0.13 0.57 -0.75 4.76 4.46 1b8vA1 ASN 134 HB2 0.06 -0.00 0.13 -0.04 2.88 3.03 1b8vA1 ASN 134 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 1b8vA1 ASN 134 HD21 0.18 -0.00 0.04 -0.04 7.03 7.20 1b8vA1 ASN 134 HD22 0.07 -0.01 0.04 -0.04 7.74 7.80 1b8vA1 PRO 135 HA 0.01 0.01 0.44 -0.51 4.44 4.39 1b8vA1 PRO 135 HB2 -0.03 -0.11 0.07 -0.04 2.28 2.18 1b8vA1 PRO 135 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1b8vA1 PRO 135 HG2 -0.05 -0.03 0.13 -0.04 2.03 2.03 1b8vA1 PRO 135 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 1b8vA1 PRO 135 HD2 0.00 0.20 0.48 -0.04 3.68 4.32 1b8vA1 PRO 135 HD3 0.01 0.07 -0.06 -0.04 3.65 3.62 1b8vA1 ALA 136 H 0.05 0.13 0.12 -0.55 8.40 8.15 1b8vA1 ALA 136 HA -0.08 0.38 0.27 -0.75 4.34 4.16 1b8vA1 ALA 136 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 1b8vA1 ASN 137 H 0.00 0.04 -0.03 -0.55 8.53 7.99 1b8vA1 ASN 137 HA 0.01 0.13 0.39 -0.75 4.76 4.53 1b8vA1 ASN 137 HB2 -0.01 -0.10 0.09 -0.04 2.88 2.82 1b8vA1 ASN 137 HB3 0.01 0.25 0.00 -0.04 2.79 3.02 1b8vA1 ASN 137 HD21 -0.09 0.13 0.00 -0.04 7.03 7.03 1b8vA1 ASN 137 HD22 -0.02 0.48 -0.15 -0.04 7.74 8.02 1b8vA1 THR 138 H -0.03 0.03 -0.23 -0.55 8.28 7.50 1b8vA1 THR 138 HA 0.03 0.09 0.31 -0.75 4.39 4.06 1b8vA1 THR 138 HB -0.04 0.03 0.05 -0.04 4.32 4.32 1b8vA1 THR 138 HG23 0.01 0.03 -0.18 -0.04 1.22 1.03 1b8vA1 ASN 139 H -0.17 0.62 -0.15 -0.55 8.53 8.28 1b8vA1 ASN 139 HA -0.35 0.02 0.41 -0.75 4.76 4.08 1b8vA1 ASN 139 HB2 -0.55 0.17 -0.01 -0.04 2.88 2.44 1b8vA1 ASN 139 HB3 -2.13 -0.07 -0.08 -0.04 2.79 0.48 1b8vA1 ASN 139 HD21 -0.04 0.06 -0.46 -0.04 7.03 6.55 1b8vA1 ASN 139 HD22 -0.31 0.14 -0.63 -0.04 7.74 6.90 1b8vA1 ALA 140 H -0.09 0.46 -0.33 -0.55 8.40 7.89 1b8vA1 ALA 140 HA 0.07 0.02 0.41 -0.75 4.34 4.08 1b8vA1 ALA 140 HB3 0.07 0.04 -0.09 -0.04 1.41 1.40 1b8vA1 TYR 141 H 0.11 0.30 -0.26 -0.55 8.29 7.89 1b8vA1 TYR 141 HA -0.04 0.11 0.47 -0.75 4.56 4.34 1b8vA1 TYR 141 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.04 1b8vA1 TYR 141 HB3 -0.03 0.09 0.16 -0.04 2.98 3.16 1b8vA1 TYR 141 HD2 -0.01 0.12 -0.06 -0.04 7.15 7.15 1b8vA1 TYR 141 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 1b8vA1 ILE 142 H 0.03 0.44 -0.15 -0.55 8.25 8.02 1b8vA1 ILE 142 HA -0.15 0.04 0.37 -0.75 4.18 3.69 1b8vA1 ILE 142 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1b8vA1 ILE 142 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 1b8vA1 ILE 142 HG13 0.11 0.15 0.05 -0.04 1.21 1.48 1b8vA1 ILE 142 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 1b8vA1 ILE 142 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.73 1b8vA1 ALA 143 H -0.00 0.44 -0.21 -0.55 8.40 8.08 1b8vA1 ALA 143 HA 0.01 0.12 0.38 -0.75 4.34 4.09 1b8vA1 ALA 143 HB3 0.23 0.00 0.04 -0.04 1.41 1.64 1b8vA1 MET 144 H -0.37 0.50 -0.23 -0.55 8.47 7.82 1b8vA1 MET 144 HA -1.91 0.07 0.39 -0.75 4.52 2.31 1b8vA1 MET 144 HB2 -0.42 0.05 0.13 -0.04 2.15 1.87 1b8vA1 MET 144 HB3 -0.35 0.04 0.16 -0.04 2.03 1.84 1b8vA1 MET 144 HG2 -0.28 -0.01 -0.27 -0.04 2.63 2.02 1b8vA1 MET 144 HG3 -0.24 0.01 0.05 -0.04 2.56 2.34 1b8vA1 MET 144 HE3 -0.08 -0.02 0.02 -0.04 2.10 1.98 1b8vA1 LYS 145 H -0.43 0.57 -0.20 -0.55 8.42 7.80 1b8vA1 LYS 145 HA -0.26 0.01 0.39 -0.75 4.32 3.70 1b8vA1 LYS 145 HB2 -0.38 0.09 0.14 -0.04 1.87 1.68 1b8vA1 LYS 145 HB3 -0.24 -0.10 0.00 -0.04 1.79 1.42 1b8vA1 LYS 145 HG2 -0.98 0.16 0.06 -0.04 1.46 0.66 1b8vA1 LYS 145 HG3 -0.76 -0.10 -0.03 -0.04 1.46 0.52 1b8vA1 LYS 145 HD2 -0.19 -0.03 0.02 -0.04 1.69 1.46 1b8vA1 LYS 145 HD3 -0.25 0.03 -0.04 -0.04 1.68 1.38 1b8vA1 LYS 145 HE2 -0.15 0.01 -0.03 -0.04 2.99 2.77 1b8vA1 LYS 145 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1b8vA1 SER 146 H -0.22 0.37 -0.47 -0.55 8.46 7.60 1b8vA1 SER 146 HA -0.09 0.02 0.58 -0.75 4.49 4.25 1b8vA1 SER 146 HB2 -0.07 0.05 0.17 -0.04 3.95 4.06 1b8vA1 SER 146 HB3 -0.04 -0.05 0.20 -0.04 3.93 4.00 1b8vA1 ALA 147 H -0.22 0.43 -0.62 -0.55 8.40 7.44 1b8vA1 ALA 147 HA -0.02 0.12 0.89 -0.75 4.34 4.57 1b8vA1 ALA 147 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1b8vA1 PRO 148 HA -0.04 0.10 0.34 -0.51 4.44 4.34 1b8vA1 PRO 148 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 1b8vA1 PRO 148 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 1b8vA1 PRO 148 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 1b8vA1 PRO 148 HG3 -0.02 -0.00 0.02 -0.04 2.03 1.98 1b8vA1 PRO 148 HD2 -0.03 0.29 -0.09 -0.04 3.68 3.80 1b8vA1 PRO 148 HD3 -0.06 0.22 -0.24 -0.04 3.65 3.54 1b8vA1 SER 149 H 0.01 0.08 -0.26 -0.55 8.46 7.74 1b8vA1 SER 149 HA 0.01 0.08 0.64 -0.75 4.49 4.48 1b8vA1 SER 149 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 1b8vA1 SER 149 HB3 0.01 -0.09 0.04 -0.04 3.93 3.85 1b8vA1 LEU 150 H 0.06 0.34 -0.19 -0.55 8.37 8.04 1b8vA1 LEU 150 HA 0.06 0.22 0.81 -0.75 4.35 4.70 1b8vA1 LEU 150 HB2 0.30 0.03 -0.00 -0.04 1.64 1.94 1b8vA1 LEU 150 HB3 0.15 0.06 0.03 -0.04 1.64 1.83 1b8vA1 LEU 150 HG 0.08 -0.15 -0.10 -0.04 1.64 1.43 1b8vA1 LEU 150 HD13 0.11 0.02 -0.24 -0.04 0.93 0.78 1b8vA1 LEU 150 HD23 0.02 0.05 -0.12 -0.04 0.89 0.81 1b8vA1 PRO 151 HA 0.07 0.02 0.58 -0.51 4.44 4.60 1b8vA1 PRO 151 HB2 0.08 -0.05 0.10 -0.04 2.28 2.37 1b8vA1 PRO 151 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 1b8vA1 PRO 151 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 1b8vA1 PRO 151 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1b8vA1 PRO 151 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1b8vA1 PRO 151 HD3 0.04 0.30 0.32 -0.04 3.65 4.27 1b8vA1 ALA 152 H 0.09 0.14 0.19 -0.55 8.40 8.28 1b8vA1 ALA 152 HA 0.22 0.17 0.37 -0.75 4.34 4.36 1b8vA1 ALA 152 HB3 0.07 0.01 0.08 -0.04 1.41 1.52 1b8vA1 LYS 153 H 0.13 0.06 -0.17 -0.55 8.42 7.89 1b8vA1 LYS 153 HA 0.26 0.09 0.46 -0.75 4.32 4.38 1b8vA1 LYS 153 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 1b8vA1 LYS 153 HB3 0.07 -0.05 0.10 -0.04 1.79 1.86 1b8vA1 LYS 153 HG2 0.06 -0.08 -0.03 -0.04 1.46 1.37 1b8vA1 LYS 153 HG3 0.09 0.13 -0.25 -0.04 1.46 1.39 1b8vA1 LYS 153 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.46 1b8vA1 LYS 153 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 1b8vA1 LYS 153 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1b8vA1 LYS 153 HE3 -0.02 0.09 -0.02 -0.04 2.99 3.00 1b8vA1 ASN 154 H 0.24 0.38 -0.56 -0.55 8.53 8.05 1b8vA1 ASN 154 HA 0.45 0.06 0.55 -0.75 4.76 5.07 1b8vA1 ASN 154 HB2 0.04 0.24 0.06 -0.04 2.88 3.18 1b8vA1 ASN 154 HB3 -0.10 0.10 0.19 -0.04 2.79 2.93 1b8vA1 ASN 154 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.88 1b8vA1 ASN 154 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 1b8vA1 PHE 155 H 0.40 0.42 -0.35 -0.55 8.34 8.26 1b8vA1 PHE 155 HA 0.15 0.10 0.98 -0.75 4.62 5.09 1b8vA1 PHE 155 HB2 0.07 0.10 0.18 -0.04 3.15 3.46 1b8vA1 PHE 155 HB3 0.06 -0.04 -0.01 -0.04 3.06 3.02 1b8vA1 PHE 155 HD2 0.05 -0.02 -0.07 -0.04 7.28 7.20 1b8vA1 PHE 155 HE2 -0.00 -0.01 -0.21 -0.04 7.38 7.12 1b8vA1 PHE 155 HZ -0.03 0.02 -0.14 -0.04 7.32 7.13 1b8vA1 THR 156 H 0.13 0.50 0.20 -0.55 8.28 8.56 1b8vA1 THR 156 HA 0.02 0.31 1.06 -0.75 4.39 5.03 1b8vA1 THR 156 HB -0.11 -0.06 0.13 -0.04 4.32 4.24 1b8vA1 THR 156 HG23 -0.51 0.01 -0.24 -0.04 1.22 0.44 1b8vA1 ALA 157 H -0.02 0.65 0.35 -0.55 8.40 8.83 1b8vA1 ALA 157 HA -0.05 0.21 0.89 -0.75 4.34 4.63 1b8vA1 ALA 157 HB3 -0.01 -0.02 -0.15 -0.04 1.41 1.19 1b8vA1 MET 158 H -0.12 0.49 0.22 -0.55 8.47 8.51 1b8vA1 MET 158 HA -0.08 0.09 0.83 -0.75 4.52 4.60 1b8vA1 MET 158 HB2 -0.20 0.11 0.02 -0.04 2.15 2.04 1b8vA1 MET 158 HB3 -0.18 0.04 0.22 -0.04 2.03 2.06 1b8vA1 MET 158 HG2 -0.11 -0.26 -0.15 -0.04 2.63 2.07 1b8vA1 MET 158 HG3 -0.04 0.05 0.01 -0.04 2.56 2.54 1b8vA1 MET 158 HE3 -0.10 -0.01 0.00 -0.04 2.10 1.95 1b8vA1 LEU 159 H 0.01 0.27 0.23 -0.55 8.37 8.34 1b8vA1 LEU 159 HA -0.02 0.15 0.70 -0.75 4.35 4.42 1b8vA1 LEU 159 HB2 -0.02 0.05 -0.18 -0.04 1.64 1.44 1b8vA1 LEU 159 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.49 1b8vA1 LEU 159 HG -0.07 0.05 -0.25 -0.04 1.64 1.33 1b8vA1 LEU 159 HD13 0.01 -0.01 -0.32 -0.04 0.93 0.57 1b8vA1 LEU 159 HD23 -0.04 0.05 -0.35 -0.04 0.89 0.51 1b8vA1 ARG 160 H 0.02 0.09 0.11 -0.55 8.46 8.13 1b8vA1 ARG 160 HA 0.03 0.13 0.48 -0.75 4.34 4.22 1b8vA1 ARG 160 HB2 0.07 0.10 0.18 -0.04 1.90 2.21 1b8vA1 ARG 160 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 1b8vA1 ARG 160 HG2 0.05 0.13 0.04 -0.04 1.67 1.85 1b8vA1 ARG 160 HG3 0.05 -0.09 -0.02 -0.04 1.67 1.57 1b8vA1 ARG 160 HD2 -0.08 -0.15 0.14 -0.04 3.22 3.08 1b8vA1 ARG 160 HD3 -0.15 0.12 0.06 -0.04 3.22 3.21 1b8vA1 LEU 161 H -0.03 0.12 -0.29 -0.55 8.37 7.62 1b8vA1 LEU 161 HA 0.04 0.14 0.47 -0.75 4.35 4.25 1b8vA1 LEU 161 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 1b8vA1 LEU 161 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 1b8vA1 LEU 161 HG 0.06 0.02 -0.21 -0.04 1.64 1.47 1b8vA1 LEU 161 HD13 0.04 0.03 -0.16 -0.04 0.93 0.79 1b8vA1 LEU 161 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1b8vA1 ASP 162 H 0.06 0.12 -0.31 -0.55 8.40 7.72 1b8vA1 ASP 162 HA 0.04 0.10 0.35 -0.75 4.63 4.37 1b8vA1 ASP 162 HB2 0.06 0.16 0.00 -0.04 2.71 2.89 1b8vA1 ASP 162 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 1b8vA1 HIS 163 H 0.15 0.38 -0.25 -0.55 8.41 8.14 1b8vA1 HIS 163 HA 0.02 0.02 0.34 -0.75 4.63 4.25 1b8vA1 HIS 163 HB2 0.02 0.01 0.04 -0.04 3.26 3.29 1b8vA1 HIS 163 HB3 0.03 0.12 0.16 -0.04 3.20 3.47 1b8vA1 HIS 163 HD2 0.05 0.03 -0.26 -0.04 6.97 6.74 1b8vA1 HIS 163 HE1 0.15 0.41 -0.01 -0.04 7.75 8.25 1b8vA1 ASN 164 H 0.15 0.59 -0.09 -0.55 8.53 8.64 1b8vA1 ASN 164 HA 0.10 0.09 0.53 -0.75 4.76 4.73 1b8vA1 ASN 164 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 1b8vA1 ASN 164 HB3 0.07 -0.02 0.01 -0.04 2.79 2.81 1b8vA1 ASN 164 HD21 0.06 0.01 -0.05 -0.04 7.03 7.02 1b8vA1 ASN 164 HD22 0.06 -0.06 -0.06 -0.04 7.74 7.64 1b8vA1 ARG 165 H 0.05 0.47 -0.28 -0.55 8.46 8.15 1b8vA1 ARG 165 HA 0.04 0.04 0.51 -0.75 4.34 4.17 1b8vA1 ARG 165 HB2 0.01 0.10 0.16 -0.04 1.90 2.14 1b8vA1 ARG 165 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1b8vA1 ARG 165 HG2 0.03 -0.04 0.02 -0.04 1.67 1.63 1b8vA1 ARG 165 HG3 0.04 0.05 0.04 -0.04 1.67 1.76 1b8vA1 ARG 165 HD2 0.04 -0.02 -0.19 -0.04 3.22 3.01 1b8vA1 ARG 165 HD3 0.01 0.05 0.00 -0.04 3.22 3.25 1b8vA1 ALA 166 H 0.00 0.48 -0.25 -0.55 8.40 8.09 1b8vA1 ALA 166 HA 0.11 0.03 0.47 -0.75 4.34 4.19 1b8vA1 ALA 166 HB3 0.03 0.04 0.03 -0.04 1.41 1.46 1b8vA1 LEU 167 H 0.00 0.42 -0.27 -0.55 8.37 7.97 1b8vA1 LEU 167 HA 0.03 0.01 0.38 -0.75 4.35 4.01 1b8vA1 LEU 167 HB2 -0.01 0.13 0.23 -0.04 1.64 1.94 1b8vA1 LEU 167 HB3 0.04 0.06 0.01 -0.04 1.64 1.70 1b8vA1 LEU 167 HG 0.03 0.07 0.04 -0.04 1.64 1.74 1b8vA1 LEU 167 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 1b8vA1 LEU 167 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 1b8vA1 SER 168 H 0.07 0.41 -0.31 -0.55 8.46 8.08 1b8vA1 SER 168 HA 0.06 0.01 0.46 -0.75 4.49 4.26 1b8vA1 SER 168 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 1b8vA1 SER 168 HB3 0.07 0.16 0.21 -0.04 3.93 4.33 1b8vA1 GLN 169 H 0.15 0.45 -0.15 -0.55 8.47 8.37 1b8vA1 GLN 169 HA 0.18 0.03 0.31 -0.75 4.36 4.12 1b8vA1 GLN 169 HB2 0.48 0.09 0.12 -0.04 2.15 2.79 1b8vA1 GLN 169 HB3 0.43 -0.04 -0.00 -0.04 2.02 2.36 1b8vA1 GLN 169 HG2 0.12 0.20 0.09 -0.04 2.40 2.77 1b8vA1 GLN 169 HG3 0.12 -0.03 0.00 -0.04 2.39 2.43 1b8vA1 GLN 169 HE21 0.07 0.00 -0.06 -0.04 6.97 6.95 1b8vA1 GLN 169 HE22 0.06 0.00 -0.05 -0.04 7.69 7.67 1b8vA1 ILE 170 H 0.18 0.49 -0.25 -0.55 8.25 8.11 1b8vA1 ILE 170 HA 0.08 0.01 0.44 -0.75 4.18 3.95 1b8vA1 ILE 170 HB 0.05 0.13 0.10 -0.04 1.89 2.13 1b8vA1 ILE 170 HG12 0.05 0.20 0.03 -0.04 1.49 1.72 1b8vA1 ILE 170 HG13 0.02 -0.06 -0.06 -0.04 1.21 1.07 1b8vA1 ILE 170 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1b8vA1 ILE 170 HD13 -0.21 -0.03 -0.06 -0.04 0.88 0.55 1b8vA1 ALA 171 H 0.05 0.53 -0.12 -0.55 8.40 8.31 1b8vA1 ALA 171 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1b8vA1 ALA 171 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1b8vA1 ALA 172 H 0.05 0.54 -0.14 -0.55 8.40 8.31 1b8vA1 ALA 172 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1b8vA1 ALA 172 HB3 0.06 0.00 0.05 -0.04 1.41 1.49 1b8vA1 LYS 173 H 0.01 0.35 -0.37 -0.55 8.42 7.86 1b8vA1 LYS 173 HA -0.13 0.05 0.53 -0.75 4.32 4.02 1b8vA1 LYS 173 HB2 -0.08 0.01 0.09 -0.04 1.87 1.85 1b8vA1 LYS 173 HB3 -0.24 0.07 0.16 -0.04 1.79 1.74 1b8vA1 LYS 173 HG2 -1.79 -0.11 -0.05 -0.04 1.46 -0.54 1b8vA1 LYS 173 HG3 -0.63 0.04 -0.21 -0.04 1.46 0.63 1b8vA1 LYS 173 HD2 -0.41 0.06 0.08 -0.04 1.69 1.39 1b8vA1 LYS 173 HD3 -0.71 -0.05 -0.01 -0.04 1.68 0.88 1b8vA1 LYS 173 HE2 -1.89 -0.10 -0.02 -0.04 2.99 0.94 1b8vA1 LYS 173 HE3 -0.66 0.07 -0.00 -0.04 2.99 2.35 1b8vA1 THR 174 H -0.09 0.54 -0.01 -0.55 8.28 8.17 1b8vA1 THR 174 HA -0.14 0.16 0.66 -0.75 4.39 4.31 1b8vA1 THR 174 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 1b8vA1 THR 174 HG23 -0.14 -0.01 -0.04 -0.04 1.22 0.99 1b8vA1 GLY 175 H -0.05 0.35 -0.32 -0.55 8.43 7.86 1b8vA1 GLY 175 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1b8vA1 GLY 175 HA3 -0.04 0.03 0.44 -0.51 4.01 3.94 1b8vA1 LYS 176 H -0.03 0.07 -0.29 -0.55 8.42 7.61 1b8vA1 LYS 176 HA -0.02 0.20 0.79 -0.75 4.32 4.53 1b8vA1 LYS 176 HB2 -0.03 -0.07 -0.10 -0.04 1.87 1.63 1b8vA1 LYS 176 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.68 1b8vA1 LYS 176 HG2 -0.05 0.15 -0.32 -0.04 1.46 1.20 1b8vA1 LYS 176 HG3 -0.04 -0.06 -0.10 -0.04 1.46 1.21 1b8vA1 LYS 176 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1b8vA1 LYS 176 HD3 -0.03 0.11 -0.20 -0.04 1.68 1.51 1b8vA1 LYS 176 HE2 -0.04 0.10 -0.06 -0.04 2.99 2.95 1b8vA1 LYS 176 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.79 1b8vA1 PRO 177 HA 0.00 0.04 0.40 -0.51 4.44 4.37 1b8vA1 PRO 177 HB2 0.00 -0.09 0.03 -0.04 2.28 2.18 1b8vA1 PRO 177 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1b8vA1 PRO 177 HG2 -0.01 -0.08 0.10 -0.04 2.03 2.00 1b8vA1 PRO 177 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 1b8vA1 PRO 177 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 1b8vA1 PRO 177 HD3 -0.01 0.21 0.18 -0.04 3.65 3.98 1b8vA1 VAL 178 H 0.01 0.17 0.18 -0.55 8.24 8.05 1b8vA1 VAL 178 HA 0.02 0.11 0.41 -0.75 4.13 3.91 1b8vA1 VAL 178 HB 0.02 0.02 0.14 -0.04 2.12 2.27 1b8vA1 VAL 178 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1b8vA1 VAL 178 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 1b8vA1 SER 179 H 0.01 0.01 -0.37 -0.55 8.46 7.57 1b8vA1 SER 179 HA 0.02 0.17 0.48 -0.75 4.49 4.40 1b8vA1 SER 179 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1b8vA1 SER 179 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 1b8vA1 SER 180 H -0.00 0.54 -0.30 -0.55 8.46 8.15 1b8vA1 SER 180 HA -0.01 0.15 0.74 -0.75 4.49 4.62 1b8vA1 SER 180 HB2 -0.02 -0.12 0.12 -0.04 3.95 3.89 1b8vA1 SER 180 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.88 1b8vA1 ILE 181 H 0.00 0.24 -0.25 -0.55 8.25 7.69 1b8vA1 ILE 181 HA -0.02 0.15 0.65 -0.75 4.18 4.20 1b8vA1 ILE 181 HB 0.01 0.07 0.12 -0.04 1.89 2.05 1b8vA1 ILE 181 HG12 -0.01 -0.04 -0.11 -0.04 1.49 1.29 1b8vA1 ILE 181 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 1b8vA1 ILE 181 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1b8vA1 ILE 181 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1b8vA1 GLU 182 H -0.05 0.59 0.46 -0.55 8.60 9.06 1b8vA1 GLU 182 HA -0.04 0.24 1.01 -0.75 4.29 4.74 1b8vA1 GLU 182 HB2 -0.13 -0.07 0.07 -0.04 2.09 1.92 1b8vA1 GLU 182 HB3 -0.19 -0.06 0.12 -0.04 1.99 1.82 1b8vA1 GLU 182 HG2 -0.05 0.07 -0.07 -0.04 2.34 2.25 1b8vA1 GLU 182 HG3 -0.05 0.15 -0.23 -0.04 2.34 2.17 1b8vA1 LYS 183 H -0.21 0.17 0.20 -0.55 8.42 8.03 1b8vA1 LYS 183 HA -0.25 0.05 0.32 -0.75 4.32 3.69 1b8vA1 LYS 183 HB2 -0.31 0.18 -0.12 -0.04 1.87 1.59 1b8vA1 LYS 183 HB3 -0.67 -0.07 0.05 -0.04 1.79 1.06 1b8vA1 LYS 183 HG2 -2.40 0.01 0.05 -0.04 1.46 -0.91 1b8vA1 LYS 183 HG3 -0.70 -0.08 -0.06 -0.04 1.46 0.59 1b8vA1 LYS 183 HD2 -0.36 0.07 -0.03 -0.04 1.69 1.33 1b8vA1 LYS 183 HD3 -0.80 -0.04 0.00 -0.04 1.68 0.80 1b8vA1 LYS 183 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.74 1b8vA1 LYS 183 HE3 -0.63 0.01 -0.01 -0.04 2.99 2.33 1b8vA1 LEU 184 H 0.10 0.12 -0.36 -0.55 8.37 7.68 1b8vA1 LEU 184 HA 0.08 0.14 0.81 -0.75 4.35 4.63 1b8vA1 LEU 184 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.58 1b8vA1 LEU 184 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.53 1b8vA1 LEU 184 HG -0.14 0.01 -0.23 -0.04 1.64 1.24 1b8vA1 LEU 184 HD13 0.07 0.05 -0.10 -0.04 0.93 0.91 1b8vA1 LEU 184 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 1b8vA1 PHE 185 H -0.27 0.43 0.23 -0.55 8.34 8.18 1b8vA1 PHE 185 HA 0.20 0.07 0.34 -0.75 4.62 4.47 1b8vA1 PHE 185 HB2 -0.09 -0.02 -0.05 -0.04 3.15 2.95 1b8vA1 PHE 185 HB3 0.15 0.18 -0.33 -0.04 3.06 3.02 1b8vA1 PHE 185 HD2 -0.23 0.07 -0.49 -0.04 7.28 6.59 1b8vA1 PHE 185 HE2 -0.96 0.00 -0.10 -0.04 7.38 6.28 1b8vA1 PHE 185 HZ 0.13 -0.03 -0.06 -0.04 7.32 7.31 1b8vA1 VAL 186 H 0.17 0.24 0.03 -0.55 8.24 8.13 1b8vA1 VAL 186 HA -0.17 0.21 0.94 -0.75 4.13 4.34 1b8vA1 VAL 186 HB 0.04 -0.04 -0.08 -0.04 2.12 2.00 1b8vA1 VAL 186 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.54 1b8vA1 VAL 186 HG23 -0.03 -0.03 -0.39 -0.04 0.95 0.46 1b8vA1 TRP 187 H 0.13 0.55 0.23 -0.55 7.97 8.34 1b8vA1 TRP 187 HA -0.09 0.40 0.79 -0.75 4.62 4.96 1b8vA1 TRP 187 HB2 0.09 -0.06 0.07 -0.04 3.23 3.29 1b8vA1 TRP 187 HB3 0.09 0.03 0.08 -0.04 3.23 3.40 1b8vA1 TRP 187 HD1 -0.37 0.10 0.02 -0.04 7.22 6.93 1b8vA1 TRP 187 HE1 0.12 -0.08 -0.04 -0.04 10.20 10.16 1b8vA1 TRP 187 HE3 0.04 0.13 0.10 -0.04 7.59 7.82 1b8vA1 TRP 187 HZ2 0.11 -0.03 -0.07 -0.04 7.44 7.42 1b8vA1 TRP 187 HZ3 -0.10 0.02 0.00 -0.04 7.13 7.02 1b8vA1 TRP 187 HH2 -1.36 -0.00 -0.03 -0.04 7.19 5.76 1b8vA1 GLY 188 H -0.95 0.42 0.25 -0.55 8.43 7.61 1b8vA1 GLY 188 HA2 -2.31 0.09 0.30 -0.51 4.01 1.58 1b8vA1 GLY 188 HA3 -0.51 0.10 0.58 -0.51 4.01 3.67 1b8vA1 ASN 189 H -0.24 0.16 0.11 -0.55 8.53 8.01 1b8vA1 ASN 189 HA -0.12 0.09 0.63 -0.75 4.76 4.62 1b8vA1 ASN 189 HB2 -0.08 0.13 0.08 -0.04 2.88 2.97 1b8vA1 ASN 189 HB3 -0.09 -0.05 -0.03 -0.04 2.79 2.58 1b8vA1 ASN 189 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 1b8vA1 ASN 189 HD22 -0.05 0.01 -0.10 -0.04 7.74 7.56 1b8vA1 HIS 190 H 0.03 0.10 0.08 -0.55 8.41 8.08 1b8vA1 HIS 190 HA -0.06 0.11 0.65 -0.75 4.63 4.57 1b8vA1 HIS 190 HB2 -0.05 0.13 0.17 -0.04 3.26 3.48 1b8vA1 HIS 190 HB3 -0.05 -0.16 0.26 -0.04 3.20 3.22 1b8vA1 HIS 190 HD2 -0.02 -0.09 0.10 -0.04 6.97 6.91 1b8vA1 HIS 190 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 1b8vA1 SER 191 H -0.16 0.53 0.17 -0.55 8.46 8.46 1b8vA1 SER 191 HA -0.29 0.12 0.41 -0.75 4.49 3.98 1b8vA1 SER 191 HB2 -0.12 0.07 0.17 -0.04 3.95 4.03 1b8vA1 SER 191 HB3 -0.12 -0.02 -0.47 -0.04 3.93 3.28 1b8vA1 PRO 192 HA -0.10 0.19 0.74 -0.51 4.44 4.76 1b8vA1 PRO 192 HB2 -0.07 0.04 0.06 -0.04 2.28 2.27 1b8vA1 PRO 192 HB3 -0.08 0.14 0.13 -0.04 2.02 2.18 1b8vA1 PRO 192 HG2 -0.07 0.01 0.05 -0.04 2.03 1.99 1b8vA1 PRO 192 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1b8vA1 PRO 192 HD2 -0.10 0.06 0.24 -0.04 3.68 3.84 1b8vA1 PRO 192 HD3 -0.11 0.14 0.16 -0.04 3.65 3.81 1b8vA1 THR 193 H -0.09 -0.03 -0.44 -0.55 8.28 7.18 1b8vA1 THR 193 HA -0.07 0.22 0.64 -0.75 4.39 4.42 1b8vA1 THR 193 HB -0.06 0.01 0.03 -0.04 4.32 4.25 1b8vA1 THR 193 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 1b8vA1 MET 194 H -0.08 0.30 -0.41 -0.55 8.47 7.73 1b8vA1 MET 194 HA -0.05 0.04 0.48 -0.75 4.52 4.25 1b8vA1 MET 194 HB2 -0.04 -0.07 0.00 -0.04 2.15 2.00 1b8vA1 MET 194 HB3 -0.06 0.12 0.26 -0.04 2.03 2.31 1b8vA1 MET 194 HG2 -0.06 -0.09 0.03 -0.04 2.63 2.48 1b8vA1 MET 194 HG3 -0.08 0.08 0.07 -0.04 2.56 2.59 1b8vA1 MET 194 HE3 -0.15 -0.01 -0.03 -0.04 2.10 1.87 1b8vA1 TYR 195 H 0.10 0.45 0.18 -0.55 8.29 8.47 1b8vA1 TYR 195 HA -0.06 0.21 0.98 -0.75 4.56 4.93 1b8vA1 TYR 195 HB2 -0.07 0.12 -0.13 -0.04 3.06 2.94 1b8vA1 TYR 195 HB3 0.08 -0.04 0.09 -0.04 2.98 3.07 1b8vA1 TYR 195 HD2 -0.07 0.05 -0.03 -0.04 7.15 7.06 1b8vA1 TYR 195 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.85 1b8vA1 ALA 196 H -0.11 0.24 0.03 -0.55 8.40 8.01 1b8vA1 ALA 196 HA -0.20 0.10 0.66 -0.75 4.34 4.15 1b8vA1 ALA 196 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 1b8vA1 ASP 197 H -0.50 0.64 0.39 -0.55 8.40 8.37 1b8vA1 ASP 197 HA -0.25 0.05 0.79 -0.75 4.63 4.47 1b8vA1 ASP 197 HB2 -0.41 0.08 0.02 -0.04 2.71 2.36 1b8vA1 ASP 197 HB3 -1.20 0.04 0.14 -0.04 2.70 1.63 1b8vA1 TYR 198 H 0.42 0.19 0.14 -0.55 8.29 8.49 1b8vA1 TYR 198 HA -0.04 0.25 0.97 -0.75 4.56 4.99 1b8vA1 TYR 198 HB2 -0.06 0.03 0.11 -0.04 3.06 3.10 1b8vA1 TYR 198 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.92 1b8vA1 TYR 198 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 1b8vA1 TYR 198 HE2 0.14 0.02 -0.05 -0.04 6.85 6.92 1b8vA1 ARG 199 H 0.23 0.09 -0.08 -0.55 8.46 8.14 1b8vA1 ARG 199 HA -0.20 0.07 0.55 -0.75 4.34 4.00 1b8vA1 ARG 199 HB2 0.12 0.05 0.03 -0.04 1.90 2.06 1b8vA1 ARG 199 HB3 -0.15 0.05 0.07 -0.04 1.80 1.73 1b8vA1 ARG 199 HG2 0.17 0.02 0.05 -0.04 1.67 1.86 1b8vA1 ARG 199 HG3 0.35 -0.12 0.06 -0.04 1.67 1.93 1b8vA1 ARG 199 HD2 0.42 -0.03 0.03 -0.04 3.22 3.60 1b8vA1 ARG 199 HD3 0.38 0.03 0.04 -0.04 3.22 3.63 1b8vA1 TYR 200 H 0.27 0.09 -0.22 -0.55 8.29 7.88 1b8vA1 TYR 200 HA 0.04 0.21 0.92 -0.75 4.56 4.97 1b8vA1 TYR 200 HB2 0.34 0.12 0.01 -0.04 3.06 3.49 1b8vA1 TYR 200 HB3 0.06 0.02 0.11 -0.04 2.98 3.13 1b8vA1 TYR 200 HD2 0.31 -0.00 -0.03 -0.04 7.15 7.38 1b8vA1 TYR 200 HE2 0.29 0.04 -0.00 -0.04 6.85 7.13 1b8vA1 ALA 201 H 0.03 -0.05 -0.24 -0.55 8.40 7.60 1b8vA1 ALA 201 HA -0.04 0.33 0.48 -0.75 4.34 4.35 1b8vA1 ALA 201 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1b8vA1 GLN 202 H -0.09 0.49 0.30 -0.55 8.47 8.63 1b8vA1 GLN 202 HA -0.07 0.21 0.88 -0.75 4.36 4.62 1b8vA1 GLN 202 HB2 -0.10 -0.03 -0.01 -0.04 2.15 1.97 1b8vA1 GLN 202 HB3 -0.07 -0.18 -0.12 -0.04 2.02 1.62 1b8vA1 GLN 202 HG2 -0.06 -0.02 -0.36 -0.04 2.40 1.92 1b8vA1 GLN 202 HG3 -0.09 0.22 -0.35 -0.04 2.39 2.13 1b8vA1 GLN 202 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 1b8vA1 GLN 202 HE22 -0.03 -0.03 -0.19 -0.04 7.69 7.40 1b8vA1 ILE 203 H -0.06 0.67 0.17 -0.55 8.25 8.48 1b8vA1 ILE 203 HA -0.04 0.35 0.80 -0.75 4.18 4.53 1b8vA1 ILE 203 HB -0.05 0.01 0.06 -0.04 1.89 1.86 1b8vA1 ILE 203 HG12 -0.03 0.08 -0.18 -0.04 1.49 1.31 1b8vA1 ILE 203 HG13 -0.05 -0.11 -0.45 -0.04 1.21 0.56 1b8vA1 ILE 203 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1b8vA1 ILE 203 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 1b8vA1 ASP 204 H -0.03 0.32 0.11 -0.55 8.40 8.25 1b8vA1 ASP 204 HA -0.03 0.07 0.31 -0.75 4.63 4.23 1b8vA1 ASP 204 HB2 -0.03 0.21 0.01 -0.04 2.71 2.85 1b8vA1 ASP 204 HB3 -0.02 0.01 0.22 -0.04 2.70 2.87 1b8vA1 GLY 205 H -0.04 0.05 -0.26 -0.55 8.43 7.63 1b8vA1 GLY 205 HA2 -0.04 0.00 0.22 -0.51 4.01 3.68 1b8vA1 GLY 205 HA3 -0.03 0.15 0.55 -0.51 4.01 4.18 1b8vA1 ALA 206 H -0.04 0.23 -0.51 -0.55 8.40 7.53 1b8vA1 ALA 206 HA -0.04 0.16 0.85 -0.75 4.34 4.55 1b8vA1 ALA 206 HB3 -0.04 0.07 -0.02 -0.04 1.41 1.38 1b8vA1 SER 207 H -0.06 0.16 0.11 -0.55 8.46 8.12 1b8vA1 SER 207 HA -0.09 0.23 0.52 -0.75 4.49 4.40 1b8vA1 SER 207 HB2 -0.07 0.12 0.11 -0.04 3.95 4.07 1b8vA1 SER 207 HB3 -0.07 0.02 0.18 -0.04 3.93 4.02 1b8vA1 VAL 208 H -0.12 0.64 0.25 -0.55 8.24 8.46 1b8vA1 VAL 208 HA -0.11 0.13 0.44 -0.75 4.13 3.83 1b8vA1 VAL 208 HB -0.14 0.08 0.05 -0.04 2.12 2.07 1b8vA1 VAL 208 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 1b8vA1 VAL 208 HG23 -0.07 0.02 -0.25 -0.04 0.95 0.61 1b8vA1 LYS 209 H -0.30 0.24 -0.05 -0.55 8.42 7.76 1b8vA1 LYS 209 HA -0.50 0.04 0.41 -0.75 4.32 3.51 1b8vA1 LYS 209 HB2 -0.68 0.11 0.10 -0.04 1.87 1.36 1b8vA1 LYS 209 HB3 -0.27 0.02 0.09 -0.04 1.79 1.59 1b8vA1 LYS 209 HG2 -0.14 0.00 -0.26 -0.04 1.46 1.02 1b8vA1 LYS 209 HG3 -0.26 -0.07 -0.01 -0.04 1.46 1.08 1b8vA1 LYS 209 HD2 -0.16 -0.03 0.04 -0.04 1.69 1.50 1b8vA1 LYS 209 HD3 -0.14 0.08 0.01 -0.04 1.68 1.58 1b8vA1 LYS 209 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1b8vA1 LYS 209 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.89 1b8vA1 ASP 210 H -0.14 0.10 -0.28 -0.55 8.40 7.54 1b8vA1 ASP 210 HA -0.07 0.04 0.52 -0.75 4.63 4.37 1b8vA1 ASP 210 HB2 -0.07 0.06 0.03 -0.04 2.71 2.69 1b8vA1 ASP 210 HB3 -0.06 0.06 0.02 -0.04 2.70 2.68 1b8vA1 MET 211 H -0.11 0.27 -0.40 -0.55 8.47 7.69 1b8vA1 MET 211 HA -0.08 0.04 0.44 -0.75 4.52 4.18 1b8vA1 MET 211 HB2 -0.09 0.15 0.09 -0.04 2.15 2.27 1b8vA1 MET 211 HB3 -0.11 0.08 0.15 -0.04 2.03 2.11 1b8vA1 MET 211 HG2 -0.10 0.03 -0.13 -0.04 2.63 2.39 1b8vA1 MET 211 HG3 -0.08 -0.02 0.01 -0.04 2.56 2.43 1b8vA1 MET 211 HE3 -0.06 0.00 -0.18 -0.04 2.10 1.82 1b8vA1 ILE 212 H -0.11 0.39 -0.17 -0.55 8.25 7.81 1b8vA1 ILE 212 HA -0.18 0.14 0.46 -0.75 4.18 3.84 1b8vA1 ILE 212 HB -0.02 -0.04 0.10 -0.04 1.89 1.89 1b8vA1 ILE 212 HG12 -0.38 0.07 -0.08 -0.04 1.49 1.05 1b8vA1 ILE 212 HG13 -0.17 0.13 0.01 -0.04 1.21 1.14 1b8vA1 ILE 212 HG23 -0.25 -0.05 -0.11 -0.04 0.93 0.48 1b8vA1 ILE 212 HD13 -0.33 -0.04 -0.07 -0.04 0.88 0.40 1b8vA1 ASN 213 H -0.05 0.48 -0.11 -0.55 8.53 8.30 1b8vA1 ASN 213 HA -0.01 -0.07 0.34 -0.75 4.76 4.27 1b8vA1 ASN 213 HB2 -0.04 0.31 -0.28 -0.04 2.88 2.82 1b8vA1 ASN 213 HB3 -0.03 0.04 0.11 -0.04 2.79 2.88 1b8vA1 ASN 213 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.96 1b8vA1 ASN 213 HD22 -0.01 -0.01 0.13 -0.04 7.74 7.81 1b8vA1 ASP 214 H 0.09 0.08 -0.28 -0.55 8.40 7.74 1b8vA1 ASP 214 HA 0.06 0.08 0.53 -0.75 4.63 4.55 1b8vA1 ASP 214 HB2 0.02 0.37 -0.12 -0.04 2.71 2.93 1b8vA1 ASP 214 HB3 0.09 -0.01 0.06 -0.04 2.70 2.80 1b8vA1 ASP 215 H 0.08 0.29 0.08 -0.55 8.40 8.30 1b8vA1 ASP 215 HA 0.19 0.07 0.41 -0.75 4.63 4.56 1b8vA1 ASP 215 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 1b8vA1 ASP 215 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.71 1b8vA1 ALA 216 H 0.08 0.13 -0.35 -0.55 8.40 7.72 1b8vA1 ALA 216 HA -0.01 0.09 0.54 -0.75 4.34 4.21 1b8vA1 ALA 216 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 1b8vA1 TRP 217 H 0.27 0.32 -0.22 -0.55 7.97 7.79 1b8vA1 TRP 217 HA 0.01 0.08 0.41 -0.75 4.62 4.37 1b8vA1 TRP 217 HB2 0.00 0.03 0.09 -0.04 3.23 3.32 1b8vA1 TRP 217 HB3 0.01 0.22 0.15 -0.04 3.23 3.57 1b8vA1 TRP 217 HD1 0.01 0.03 0.00 -0.04 7.22 7.22 1b8vA1 TRP 217 HE1 0.03 0.06 -0.06 -0.04 10.20 10.19 1b8vA1 TRP 217 HE3 -0.05 -0.02 -0.14 -0.04 7.59 7.34 1b8vA1 TRP 217 HZ2 0.02 0.08 -0.09 -0.04 7.44 7.41 1b8vA1 TRP 217 HZ3 -0.45 -0.03 -0.08 -0.04 7.13 6.53 1b8vA1 TRP 217 HH2 -0.44 0.01 -0.14 -0.04 7.19 6.58 1b8vA1 ASN 218 H 0.20 0.19 -0.22 -0.55 8.53 8.15 1b8vA1 ASN 218 HA -0.44 0.02 0.43 -0.75 4.76 4.01 1b8vA1 ASN 218 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.93 1b8vA1 ASN 218 HB3 -0.02 0.18 0.23 -0.04 2.79 3.14 1b8vA1 ASN 218 HD21 0.21 -0.02 -0.03 -0.04 7.03 7.15 1b8vA1 ASN 218 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 1b8vA1 ARG 219 H -0.09 0.45 -0.09 -0.55 8.46 8.18 1b8vA1 ARG 219 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1b8vA1 ARG 219 HB2 -0.09 0.01 0.18 -0.04 1.90 1.96 1b8vA1 ARG 219 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 1b8vA1 ARG 219 HG2 -0.52 -0.03 0.03 -0.04 1.67 1.11 1b8vA1 ARG 219 HG3 -0.30 0.09 0.12 -0.04 1.67 1.53 1b8vA1 ARG 219 HD2 -0.17 -0.00 0.01 -0.04 3.22 3.01 1b8vA1 ARG 219 HD3 -0.19 0.02 0.01 -0.04 3.22 3.01 1b8vA1 ASP 220 H -0.08 0.58 0.05 -0.55 8.40 8.41 1b8vA1 ASP 220 HA -0.07 0.24 1.00 -0.75 4.63 5.04 1b8vA1 ASP 220 HB2 -0.03 0.00 0.16 -0.04 2.71 2.80 1b8vA1 ASP 220 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 1b8vA1 THR 221 H -0.30 0.28 -0.25 -0.55 8.28 7.47 1b8vA1 THR 221 HA -0.15 0.19 0.98 -0.75 4.39 4.66 1b8vA1 THR 221 HB -0.81 0.06 0.18 -0.04 4.32 3.71 1b8vA1 THR 221 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 1b8vA1 PHE 222 H -0.97 0.62 0.22 -0.55 8.34 7.66 1b8vA1 PHE 222 HA -0.59 0.02 0.39 -0.75 4.62 3.69 1b8vA1 PHE 222 HB2 -2.46 -0.01 0.04 -0.04 3.15 0.69 1b8vA1 PHE 222 HB3 -0.91 0.12 0.29 -0.04 3.06 2.52 1b8vA1 PHE 222 HD2 -0.34 0.00 0.00 -0.04 7.28 6.91 1b8vA1 PHE 222 HE2 -0.10 0.06 -0.04 -0.04 7.38 7.26 1b8vA1 PHE 222 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.09 1b8vA1 LEU 223 H -0.27 0.54 0.10 -0.55 8.37 8.19 1b8vA1 LEU 223 HA -0.51 -0.04 0.53 -0.75 4.35 3.59 1b8vA1 LEU 223 HB2 -0.09 0.20 0.25 -0.04 1.64 1.96 1b8vA1 LEU 223 HB3 -0.09 0.03 0.05 -0.04 1.64 1.59 1b8vA1 LEU 223 HG 0.04 0.03 0.10 -0.04 1.64 1.76 1b8vA1 LEU 223 HD13 -0.20 -0.00 0.09 -0.04 0.93 0.77 1b8vA1 LEU 223 HD23 0.26 0.00 -0.01 -0.04 0.89 1.11 1b8vA1 PRO 224 HA -0.11 0.05 0.38 -0.51 4.44 4.25 1b8vA1 PRO 224 HB2 -0.09 0.10 -0.09 -0.04 2.28 2.15 1b8vA1 PRO 224 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.92 1b8vA1 PRO 224 HG2 -0.09 0.13 -0.11 -0.04 2.03 1.92 1b8vA1 PRO 224 HG3 -0.08 0.00 0.02 -0.04 2.03 1.94 1b8vA1 PRO 224 HD2 -0.19 0.04 -0.66 -0.04 3.68 2.83 1b8vA1 PRO 224 HD3 -0.14 0.23 -0.00 -0.04 3.65 3.70 1b8vA1 THR 225 H -0.17 0.49 -0.33 -0.55 8.28 7.73 1b8vA1 THR 225 HA -0.06 0.03 0.45 -0.75 4.39 4.05 1b8vA1 THR 225 HB -0.09 0.06 0.11 -0.04 4.32 4.37 1b8vA1 THR 225 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 1b8vA1 VAL 226 H -0.25 0.54 -0.02 -0.55 8.24 7.96 1b8vA1 VAL 226 HA -0.10 -0.00 0.45 -0.75 4.13 3.73 1b8vA1 VAL 226 HB -0.37 0.10 0.16 -0.04 2.12 1.97 1b8vA1 VAL 226 HG13 -0.14 -0.04 -0.09 -0.04 0.97 0.66 1b8vA1 VAL 226 HG23 -0.38 0.06 0.02 -0.04 0.95 0.61 1b8vA1 GLY 227 H -0.17 0.63 -0.09 -0.55 8.43 8.25 1b8vA1 GLY 227 HA2 -0.10 -0.03 0.33 -0.51 4.01 3.70 1b8vA1 GLY 227 HA3 -0.11 0.16 0.38 -0.51 4.01 3.93 1b8vA1 LYS 228 H -0.08 0.42 -0.43 -0.55 8.42 7.79 1b8vA1 LYS 228 HA -0.05 0.10 0.93 -0.75 4.32 4.54 1b8vA1 LYS 228 HB2 -0.04 0.13 0.10 -0.04 1.87 2.02 1b8vA1 LYS 228 HB3 -0.03 -0.13 0.17 -0.04 1.79 1.76 1b8vA1 LYS 228 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.26 1b8vA1 LYS 228 HG3 -0.06 0.04 -0.07 -0.04 1.46 1.32 1b8vA1 LYS 228 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1b8vA1 LYS 228 HD3 -0.05 0.08 -0.01 -0.04 1.68 1.67 1b8vA1 LYS 228 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1b8vA1 LYS 228 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 1b8vA1 ARG 229 H -0.04 0.49 -0.23 -0.55 8.46 8.12 1b8vA1 ARG 229 HA -0.01 0.06 0.36 -0.75 4.34 3.99 1b8vA1 ARG 229 HB2 -0.02 0.21 0.21 -0.04 1.90 2.25 1b8vA1 ARG 229 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.87 1b8vA1 ARG 229 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1b8vA1 ARG 229 HG3 0.01 -0.11 -0.15 -0.04 1.67 1.38 1b8vA1 ARG 229 HD2 0.01 -0.07 0.05 -0.04 3.22 3.17 1b8vA1 ARG 229 HD3 0.01 0.10 0.00 -0.04 3.22 3.29 1b8vA1 GLY 230 H -0.01 0.22 -0.23 -0.55 8.43 7.86 1b8vA1 GLY 230 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 1b8vA1 GLY 230 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1b8vA1 ALA 231 H -0.01 0.28 -0.23 -0.55 8.40 7.89 1b8vA1 ALA 231 HA -0.00 0.03 0.48 -0.75 4.34 4.09 1b8vA1 ALA 231 HB3 -0.01 0.06 0.10 -0.04 1.41 1.51 1b8vA1 ALA 232 H -0.01 0.38 -0.18 -0.55 8.40 8.05 1b8vA1 ALA 232 HA 0.00 0.06 0.40 -0.75 4.34 4.04 1b8vA1 ALA 232 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1b8vA1 ILE 233 H 0.01 0.41 -0.19 -0.55 8.25 7.93 1b8vA1 ILE 233 HA 0.01 0.08 0.58 -0.75 4.18 4.10 1b8vA1 ILE 233 HB 0.02 0.03 0.16 -0.04 1.89 2.07 1b8vA1 ILE 233 HG12 0.02 0.01 0.02 -0.04 1.49 1.49 1b8vA1 ILE 233 HG13 0.02 0.14 0.04 -0.04 1.21 1.36 1b8vA1 ILE 233 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1b8vA1 ILE 233 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.80 1b8vA1 ILE 234 H 0.01 0.44 -0.12 -0.55 8.25 8.03 1b8vA1 ILE 234 HA 0.01 0.18 0.26 -0.75 4.18 3.88 1b8vA1 ILE 234 HB 0.01 0.09 0.10 -0.04 1.89 2.04 1b8vA1 ILE 234 HG12 0.02 -0.09 -0.50 -0.04 1.49 0.88 1b8vA1 ILE 234 HG13 0.01 0.12 0.03 -0.04 1.21 1.33 1b8vA1 ILE 234 HG23 0.01 0.01 -0.24 -0.04 0.93 0.66 1b8vA1 ILE 234 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1b8vA1 ASP 235 H 0.01 0.43 -0.33 -0.55 8.40 7.95 1b8vA1 ASP 235 HA 0.00 0.04 0.44 -0.75 4.63 4.36 1b8vA1 ASP 235 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1b8vA1 ASP 235 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 1b8vA1 ALA 236 H 0.01 0.22 -0.37 -0.55 8.40 7.71 1b8vA1 ALA 236 HA 0.01 0.13 0.73 -0.75 4.34 4.46 1b8vA1 ALA 236 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1b8vA1 ARG 237 H 0.01 0.66 0.17 -0.55 8.46 8.75 1b8vA1 ARG 237 HA 0.01 0.16 0.74 -0.75 4.34 4.50 1b8vA1 ARG 237 HB2 0.02 0.14 0.11 -0.04 1.90 2.12 1b8vA1 ARG 237 HB3 0.02 -0.07 0.07 -0.04 1.80 1.77 1b8vA1 ARG 237 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 1b8vA1 ARG 237 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1b8vA1 ARG 237 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1b8vA1 ARG 237 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 1b8vA1 GLY 238 H 0.01 0.38 -0.10 -0.55 8.43 8.17 1b8vA1 GLY 238 HA2 0.01 0.10 0.34 -0.51 4.01 3.94 1b8vA1 GLY 238 HA3 0.01 0.11 0.66 -0.51 4.01 4.28 1b8vA1 VAL 239 H 0.01 0.11 -0.37 -0.55 8.24 7.45 1b8vA1 VAL 239 HA 0.01 0.18 0.87 -0.75 4.13 4.44 1b8vA1 VAL 239 HB 0.02 -0.14 0.11 -0.04 2.12 2.06 1b8vA1 VAL 239 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1b8vA1 VAL 239 HG23 0.02 0.05 -0.12 -0.04 0.95 0.85 1b8vA1 SER 240 H 0.02 0.09 0.12 -0.55 8.46 8.14 1b8vA1 SER 240 HA 0.02 0.14 0.38 -0.75 4.49 4.28 1b8vA1 SER 240 HB2 0.04 -0.07 -0.05 -0.04 3.95 3.82 1b8vA1 SER 240 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1b8vA1 SER 241 H 0.03 0.17 0.08 -0.55 8.46 8.20 1b8vA1 SER 241 HA 0.03 0.19 0.51 -0.75 4.49 4.47 1b8vA1 SER 241 HB2 0.03 -0.07 0.12 -0.04 3.95 4.00 1b8vA1 SER 241 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 1b8vA1 ALA 242 H 0.04 0.55 -0.05 -0.55 8.40 8.40 1b8vA1 ALA 242 HA 0.05 0.02 0.31 -0.75 4.34 3.97 1b8vA1 ALA 242 HB3 0.07 0.04 -0.11 -0.04 1.41 1.37 1b8vA1 ALA 243 H 0.05 0.19 -0.03 -0.55 8.40 8.06 1b8vA1 ALA 243 HA 0.05 0.11 0.42 -0.75 4.34 4.16 1b8vA1 ALA 243 HB3 0.04 0.05 0.04 -0.04 1.41 1.49 1b8vA1 SER 244 H 0.04 0.12 -0.25 -0.55 8.46 7.82 1b8vA1 SER 244 HA 0.03 0.16 0.58 -0.75 4.49 4.52 1b8vA1 SER 244 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 1b8vA1 SER 244 HB3 0.03 0.08 0.03 -0.04 3.93 4.03 1b8vA1 ALA 245 H 0.04 0.35 -0.23 -0.55 8.40 8.01 1b8vA1 ALA 245 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 1b8vA1 ALA 245 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 1b8vA1 ALA 246 H 0.04 0.44 -0.18 -0.55 8.40 8.15 1b8vA1 ALA 246 HA 0.04 0.01 0.39 -0.75 4.34 4.02 1b8vA1 ALA 246 HB3 0.05 0.07 -0.00 -0.04 1.41 1.48 1b8vA1 ASN 247 H 0.03 0.34 -0.31 -0.55 8.53 8.04 1b8vA1 ASN 247 HA 0.03 0.09 0.36 -0.75 4.76 4.48 1b8vA1 ASN 247 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 1b8vA1 ASN 247 HB3 0.03 0.06 0.16 -0.04 2.79 3.00 1b8vA1 ASN 247 HD21 0.02 0.03 -0.10 -0.04 7.03 6.94 1b8vA1 ASN 247 HD22 0.03 -0.01 -0.18 -0.04 7.74 7.54 1b8vA1 ALA 248 H 0.03 0.45 -0.27 -0.55 8.40 8.06 1b8vA1 ALA 248 HA 0.04 0.07 0.28 -0.75 4.34 3.98 1b8vA1 ALA 248 HB3 0.02 -0.00 -0.06 -0.04 1.41 1.32 1b8vA1 ALA 249 H 0.03 0.40 -0.42 -0.55 8.40 7.86 1b8vA1 ALA 249 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 1b8vA1 ALA 249 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 1b8vA1 ILE 250 H 0.05 0.41 -0.24 -0.55 8.25 7.92 1b8vA1 ILE 250 HA 0.08 0.03 0.42 -0.75 4.18 3.96 1b8vA1 ILE 250 HB 0.03 0.13 0.14 -0.04 1.89 2.15 1b8vA1 ILE 250 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 1b8vA1 ILE 250 HG13 0.04 -0.03 -0.03 -0.04 1.21 1.14 1b8vA1 ILE 250 HG23 0.03 -0.01 -0.29 -0.04 0.93 0.62 1b8vA1 ILE 250 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 1b8vA1 ASP 251 H 0.06 0.47 -0.16 -0.55 8.40 8.23 1b8vA1 ASP 251 HA 0.04 0.08 0.30 -0.75 4.63 4.30 1b8vA1 ASP 251 HB2 0.05 0.02 0.15 -0.04 2.71 2.90 1b8vA1 ASP 251 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 1b8vA1 HIS 252 H 0.18 0.45 -0.26 -0.55 8.41 8.23 1b8vA1 HIS 252 HA 0.03 0.00 0.38 -0.75 4.63 4.29 1b8vA1 HIS 252 HB2 0.01 -0.06 0.17 -0.04 3.26 3.34 1b8vA1 HIS 252 HB3 0.07 0.14 0.17 -0.04 3.20 3.54 1b8vA1 HIS 252 HD2 0.29 0.08 -0.42 -0.04 6.97 6.88 1b8vA1 HIS 252 HE1 -0.25 0.02 0.00 -0.04 7.75 7.49 1b8vA1 ILE 253 H 0.28 0.49 -0.06 -0.55 8.25 8.42 1b8vA1 ILE 253 HA 0.46 0.02 0.32 -0.75 4.18 4.23 1b8vA1 ILE 253 HB 0.14 0.05 0.04 -0.04 1.89 2.08 1b8vA1 ILE 253 HG12 0.21 0.07 0.05 -0.04 1.49 1.78 1b8vA1 ILE 253 HG13 0.11 -0.05 -0.07 -0.04 1.21 1.16 1b8vA1 ILE 253 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 1b8vA1 ILE 253 HD13 0.34 -0.00 -0.13 -0.04 0.88 1.05 1b8vA1 HIS 254 H 0.23 0.56 -0.19 -0.55 8.41 8.47 1b8vA1 HIS 254 HA 0.04 0.24 0.56 -0.75 4.63 4.71 1b8vA1 HIS 254 HB2 0.04 0.07 0.17 -0.04 3.26 3.50 1b8vA1 HIS 254 HB3 0.05 -0.05 0.15 -0.04 3.20 3.31 1b8vA1 HIS 254 HD2 0.02 0.20 -0.06 -0.04 6.97 7.09 1b8vA1 HIS 254 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.61 1b8vA1 ASP 255 H 0.22 0.61 -0.09 -0.55 8.40 8.60 1b8vA1 ASP 255 HA 0.15 0.09 0.30 -0.75 4.63 4.41 1b8vA1 ASP 255 HB2 0.05 0.11 0.08 -0.04 2.71 2.90 1b8vA1 ASP 255 HB3 0.06 -0.11 -0.13 -0.04 2.70 2.48 1b8vA1 TRP 256 H 0.25 0.50 -0.24 -0.55 7.97 7.94 1b8vA1 TRP 256 HA -0.02 -0.05 0.27 -0.75 4.62 4.07 1b8vA1 TRP 256 HB2 -0.11 0.03 0.02 -0.04 3.23 3.13 1b8vA1 TRP 256 HB3 0.01 0.07 0.09 -0.04 3.23 3.36 1b8vA1 TRP 256 HD1 0.06 -0.10 -0.28 -0.04 7.22 6.86 1b8vA1 TRP 256 HE1 0.11 0.04 -0.11 -0.04 10.20 10.20 1b8vA1 TRP 256 HE3 0.20 -0.07 -0.16 -0.04 7.59 7.51 1b8vA1 TRP 256 HZ2 0.13 0.07 0.02 -0.04 7.44 7.62 1b8vA1 TRP 256 HZ3 0.10 -0.02 -0.27 -0.04 7.13 6.90 1b8vA1 TRP 256 HH2 0.03 0.18 0.07 -0.04 7.19 7.43 1b8vA1 VAL 257 H 0.07 0.60 -0.10 -0.55 8.24 8.26 1b8vA1 VAL 257 HA -0.17 0.03 0.54 -0.75 4.13 3.78 1b8vA1 VAL 257 HB -0.11 0.13 0.14 -0.04 2.12 2.25 1b8vA1 VAL 257 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.68 1b8vA1 VAL 257 HG23 -0.26 -0.01 0.03 -0.04 0.95 0.68 1b8vA1 LEU 258 H -0.11 0.67 -0.01 -0.55 8.37 8.37 1b8vA1 LEU 258 HA -0.08 0.12 0.87 -0.75 4.35 4.50 1b8vA1 LEU 258 HB2 -0.37 0.14 0.05 -0.04 1.64 1.42 1b8vA1 LEU 258 HB3 -0.15 -0.10 0.08 -0.04 1.64 1.44 1b8vA1 LEU 258 HG -0.29 0.04 0.01 -0.04 1.64 1.36 1b8vA1 LEU 258 HD13 -0.53 -0.03 -0.16 -0.04 0.93 0.16 1b8vA1 LEU 258 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 1b8vA1 GLY 259 H 0.03 0.43 -0.26 -0.55 8.43 8.08 1b8vA1 GLY 259 HA2 0.06 -0.05 0.12 -0.51 4.01 3.63 1b8vA1 GLY 259 HA3 0.03 0.07 0.65 -0.51 4.01 4.24 1b8vA1 THR 260 H 0.06 0.25 0.23 -0.55 8.28 8.28 1b8vA1 THR 260 HA 0.07 0.23 0.72 -0.75 4.39 4.66 1b8vA1 THR 260 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1b8vA1 THR 260 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 1b8vA1 ALA 261 H 0.05 0.14 -0.07 -0.55 8.40 7.97 1b8vA1 ALA 261 HA 0.04 0.03 0.34 -0.75 4.34 4.00 1b8vA1 ALA 261 HB3 0.04 0.06 0.04 -0.04 1.41 1.50 1b8vA1 GLY 262 H 0.07 0.09 -0.12 -0.55 8.43 7.92 1b8vA1 GLY 262 HA2 0.10 -0.03 0.32 -0.51 4.01 3.89 1b8vA1 GLY 262 HA3 0.08 0.16 0.69 -0.51 4.01 4.43 1b8vA1 LYS 263 H 0.09 0.45 -0.55 -0.55 8.42 7.86 1b8vA1 LYS 263 HA 0.09 -0.04 0.51 -0.75 4.32 4.13 1b8vA1 LYS 263 HB2 0.08 0.22 0.18 -0.04 1.87 2.32 1b8vA1 LYS 263 HB3 0.09 0.04 0.07 -0.04 1.79 1.95 1b8vA1 LYS 263 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1b8vA1 LYS 263 HG3 0.05 0.04 0.08 -0.04 1.46 1.58 1b8vA1 LYS 263 HD2 -0.01 -0.13 0.12 -0.04 1.69 1.63 1b8vA1 LYS 263 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 1b8vA1 LYS 263 HE2 0.05 0.02 0.07 -0.04 2.99 3.09 1b8vA1 LYS 263 HE3 0.08 0.07 0.10 -0.04 2.99 3.20 1b8vA1 TRP 264 H 0.21 -0.03 0.26 -0.55 7.97 7.87 1b8vA1 TRP 264 HA -0.04 0.28 0.78 -0.75 4.62 4.89 1b8vA1 TRP 264 HB2 0.05 -0.14 0.09 -0.04 3.23 3.19 1b8vA1 TRP 264 HB3 -0.07 0.01 0.04 -0.04 3.23 3.17 1b8vA1 TRP 264 HD1 -0.02 0.16 -0.22 -0.04 7.22 7.10 1b8vA1 TRP 264 HE1 -0.02 0.04 -0.02 -0.04 10.20 10.16 1b8vA1 TRP 264 HE3 -0.03 0.00 -0.15 -0.04 7.59 7.37 1b8vA1 TRP 264 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 1b8vA1 TRP 264 HZ3 -0.03 -0.05 -0.06 -0.04 7.13 6.95 1b8vA1 TRP 264 HH2 -0.21 -0.02 -0.05 -0.04 7.19 6.87 1b8vA1 THR 265 H 0.04 0.56 0.43 -0.55 8.28 8.76 1b8vA1 THR 265 HA -0.02 0.14 0.64 -0.75 4.39 4.39 1b8vA1 THR 265 HB -0.03 0.10 -0.23 -0.04 4.32 4.12 1b8vA1 THR 265 HG23 -0.12 0.03 -0.25 -0.04 1.22 0.84 1b8vA1 THR 266 H -0.47 0.17 0.15 -0.55 8.28 7.58 1b8vA1 THR 266 HA -0.10 0.40 1.13 -0.75 4.39 5.06 1b8vA1 THR 266 HB -0.06 -0.07 0.01 -0.04 4.32 4.16 1b8vA1 THR 266 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 1b8vA1 MET 267 H -0.14 0.55 0.26 -0.55 8.47 8.60 1b8vA1 MET 267 HA -0.13 0.01 0.77 -0.75 4.52 4.41 1b8vA1 MET 267 HB2 -0.41 0.02 -0.05 -0.04 2.15 1.67 1b8vA1 MET 267 HB3 -0.48 0.11 -0.13 -0.04 2.03 1.48 1b8vA1 MET 267 HG2 -0.76 -0.01 -0.02 -0.04 2.63 1.79 1b8vA1 MET 267 HG3 -0.38 -0.06 -0.47 -0.04 2.56 1.60 1b8vA1 MET 267 HE3 -1.34 0.02 -0.12 -0.04 2.10 0.63 1b8vA1 GLY 268 H -0.02 0.38 0.17 -0.55 8.43 8.42 1b8vA1 GLY 268 HA2 -0.02 0.17 0.35 -0.51 4.01 4.00 1b8vA1 GLY 268 HA3 -0.02 -0.09 0.18 -0.51 4.01 3.56 1b8vA1 ILE 269 H 0.11 0.57 0.26 -0.55 8.25 8.64 1b8vA1 ILE 269 HA -0.04 0.33 0.94 -0.75 4.18 4.65 1b8vA1 ILE 269 HB -0.14 0.13 0.06 -0.04 1.89 1.90 1b8vA1 ILE 269 HG12 0.10 0.07 0.06 -0.04 1.49 1.68 1b8vA1 ILE 269 HG13 0.18 -0.01 -0.26 -0.04 1.21 1.08 1b8vA1 ILE 269 HG23 -0.88 -0.02 -0.31 -0.04 0.93 -0.32 1b8vA1 ILE 269 HD13 -0.24 -0.03 -0.10 -0.04 0.88 0.47 1b8vA1 PRO 270 HA 0.18 0.09 0.24 -0.51 4.44 4.44 1b8vA1 PRO 270 HB2 0.13 -0.07 -0.06 -0.04 2.28 2.24 1b8vA1 PRO 270 HB3 0.14 0.04 -0.02 -0.04 2.02 2.13 1b8vA1 PRO 270 HG2 0.19 0.17 -0.10 -0.04 2.03 2.25 1b8vA1 PRO 270 HG3 0.17 0.10 0.06 -0.04 2.03 2.32 1b8vA1 PRO 270 HD2 0.20 0.00 0.18 -0.04 3.68 4.02 1b8vA1 PRO 270 HD3 0.12 0.32 0.26 -0.04 3.65 4.31 1b8vA1 SER 271 H 0.20 0.55 0.06 -0.55 8.46 8.73 1b8vA1 SER 271 HA 0.17 0.03 0.49 -0.75 4.49 4.43 1b8vA1 SER 271 HB2 0.31 0.08 0.06 -0.04 3.95 4.35 1b8vA1 SER 271 HB3 0.12 0.19 0.06 -0.04 3.93 4.27 1b8vA1 ASP 272 H -0.07 0.11 0.19 -0.55 8.40 8.08 1b8vA1 ASP 272 HA 0.01 0.21 0.83 -0.75 4.63 4.92 1b8vA1 ASP 272 HB2 -0.03 0.02 0.18 -0.04 2.71 2.85 1b8vA1 ASP 272 HB3 -0.02 0.11 0.07 -0.04 2.70 2.82 1b8vA1 GLY 273 H 0.03 0.09 -0.25 -0.55 8.43 7.76 1b8vA1 GLY 273 HA2 0.01 0.33 0.21 -0.51 4.01 4.06 1b8vA1 GLY 273 HA3 -0.01 0.16 0.71 -0.51 4.01 4.36 1b8vA1 SER 274 H -0.07 -0.02 -0.13 -0.55 8.46 7.69 1b8vA1 SER 274 HA -0.14 0.05 0.43 -0.75 4.49 4.08 1b8vA1 SER 274 HB2 -0.20 -0.00 0.05 -0.04 3.95 3.75 1b8vA1 SER 274 HB3 -0.25 0.03 0.01 -0.04 3.93 3.68 1b8vA1 TYR 275 H -0.31 0.13 0.18 -0.55 8.29 7.74 1b8vA1 TYR 275 HA 0.05 0.02 0.32 -0.75 4.56 4.19 1b8vA1 TYR 275 HB2 0.32 0.17 -0.07 -0.04 3.06 3.44 1b8vA1 TYR 275 HB3 -0.00 -0.01 0.17 -0.04 2.98 3.09 1b8vA1 TYR 275 HD2 0.34 0.02 -0.11 -0.04 7.15 7.36 1b8vA1 TYR 275 HE2 0.15 0.19 0.01 -0.04 6.85 7.16 1b8vA1 GLY 276 H 0.01 0.21 -0.22 -0.55 8.43 7.89 1b8vA1 GLY 276 HA2 -0.01 0.03 0.21 -0.51 4.01 3.74 1b8vA1 GLY 276 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 1b8vA1 ILE 277 H 0.07 0.33 -0.64 -0.55 8.25 7.45 1b8vA1 ILE 277 HA -0.16 0.13 0.61 -0.75 4.18 4.01 1b8vA1 ILE 277 HB 0.17 -0.09 -0.01 -0.04 1.89 1.92 1b8vA1 ILE 277 HG12 0.06 0.13 -0.11 -0.04 1.49 1.52 1b8vA1 ILE 277 HG13 -0.56 -0.07 -0.05 -0.04 1.21 0.49 1b8vA1 ILE 277 HG23 -0.45 0.02 -0.10 -0.04 0.93 0.37 1b8vA1 ILE 277 HD13 -0.59 -0.01 -0.14 -0.04 0.88 0.09 1b8vA1 PRO 278 HA -0.01 -0.00 0.36 -0.51 4.44 4.27 1b8vA1 PRO 278 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.19 1b8vA1 PRO 278 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1b8vA1 PRO 278 HG2 -0.05 0.00 0.06 -0.04 2.03 2.00 1b8vA1 PRO 278 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1b8vA1 PRO 278 HD2 -0.11 0.02 0.16 -0.04 3.68 3.71 1b8vA1 PRO 278 HD3 -0.09 0.30 0.28 -0.04 3.65 4.11 1b8vA1 GLU 279 H 0.02 0.07 0.09 -0.55 8.60 8.23 1b8vA1 GLU 279 HA 0.05 0.16 0.24 -0.75 4.29 3.99 1b8vA1 GLU 279 HB2 0.03 -0.04 0.02 -0.04 2.09 2.06 1b8vA1 GLU 279 HB3 0.04 0.08 0.01 -0.04 1.99 2.07 1b8vA1 GLU 279 HG2 0.01 0.01 -0.38 -0.04 2.34 1.94 1b8vA1 GLU 279 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 1b8vA1 GLY 280 H 0.09 0.51 0.17 -0.55 8.43 8.65 1b8vA1 GLY 280 HA2 0.13 0.03 0.33 -0.51 4.01 3.99 1b8vA1 GLY 280 HA3 0.15 0.15 0.61 -0.51 4.01 4.41 1b8vA1 VAL 281 H 0.07 0.39 -0.53 -0.55 8.24 7.62 1b8vA1 VAL 281 HA -0.03 0.02 0.43 -0.75 4.13 3.80 1b8vA1 VAL 281 HB 0.03 0.10 0.02 -0.04 2.12 2.22 1b8vA1 VAL 281 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1b8vA1 VAL 281 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1b8vA1 ILE 282 H 0.10 0.11 0.10 -0.55 8.25 8.01 1b8vA1 ILE 282 HA 0.17 0.26 0.26 -0.75 4.18 4.12 1b8vA1 ILE 282 HB 0.09 -0.15 0.05 -0.04 1.89 1.83 1b8vA1 ILE 282 HG12 0.23 0.02 -0.01 -0.04 1.49 1.69 1b8vA1 ILE 282 HG13 0.15 -0.01 -0.17 -0.04 1.21 1.14 1b8vA1 ILE 282 HG23 0.07 -0.01 -0.38 -0.04 0.93 0.57 1b8vA1 ILE 282 HD13 0.15 0.03 -0.26 -0.04 0.88 0.76 1b8vA1 PHE 283 H 0.28 0.87 0.28 -0.55 8.34 9.21 1b8vA1 PHE 283 HA -0.04 0.07 0.80 -0.75 4.62 4.70 1b8vA1 PHE 283 HB2 0.00 0.06 -0.39 -0.04 3.15 2.77 1b8vA1 PHE 283 HB3 -0.30 0.04 -0.11 -0.04 3.06 2.65 1b8vA1 PHE 283 HD2 -0.51 0.13 -0.15 -0.04 7.28 6.70 1b8vA1 PHE 283 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 1b8vA1 PHE 283 HZ -0.07 0.03 0.01 -0.04 7.32 7.25 1b8vA1 GLY 284 H -0.63 0.26 0.24 -0.55 8.43 7.75 1b8vA1 GLY 284 HA2 -0.08 0.09 0.42 -0.51 4.01 3.93 1b8vA1 GLY 284 HA3 -0.20 -0.00 0.19 -0.51 4.01 3.48 1b8vA1 PHE 285 H 0.03 0.43 0.38 -0.55 8.34 8.63 1b8vA1 PHE 285 HA -0.19 0.13 0.89 -0.75 4.62 4.70 1b8vA1 PHE 285 HB2 -0.09 0.04 0.07 -0.04 3.15 3.13 1b8vA1 PHE 285 HB3 -0.13 0.09 -0.03 -0.04 3.06 2.95 1b8vA1 PHE 285 HD2 0.18 0.08 -0.02 -0.04 7.28 7.48 1b8vA1 PHE 285 HE2 0.36 0.03 -0.11 -0.04 7.38 7.61 1b8vA1 PHE 285 HZ 0.07 0.02 -0.03 -0.04 7.32 7.34 1b8vA1 PRO 286 HA -0.36 0.27 0.73 -0.51 4.44 4.57 1b8vA1 PRO 286 HB2 -1.11 0.03 0.05 -0.04 2.28 1.21 1b8vA1 PRO 286 HB3 -2.21 -0.03 0.04 -0.04 2.02 -0.23 1b8vA1 PRO 286 HG2 -0.66 0.02 0.26 -0.04 2.03 1.60 1b8vA1 PRO 286 HG3 -1.35 0.02 0.07 -0.04 2.03 0.73 1b8vA1 PRO 286 HD2 -0.42 0.10 0.26 -0.04 3.68 3.58 1b8vA1 PRO 286 HD3 -1.43 0.09 0.07 -0.04 3.65 2.34 1b8vA1 VAL 287 H -0.21 0.58 0.43 -0.55 8.24 8.49 1b8vA1 VAL 287 HA -0.28 0.21 0.95 -0.75 4.13 4.26 1b8vA1 VAL 287 HB -0.10 -0.02 0.00 -0.04 2.12 1.96 1b8vA1 VAL 287 HG13 -0.22 0.00 -0.39 -0.04 0.97 0.32 1b8vA1 VAL 287 HG23 -0.21 -0.01 -0.28 -0.04 0.95 0.41 1b8vA1 THR 288 H -0.11 0.53 0.36 -0.55 8.28 8.51 1b8vA1 THR 288 HA 0.02 0.31 0.84 -0.75 4.39 4.80 1b8vA1 THR 288 HB 0.04 -0.06 0.04 -0.04 4.32 4.30 1b8vA1 THR 288 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1b8vA1 THR 289 H 0.05 0.10 0.21 -0.55 8.28 8.09 1b8vA1 THR 289 HA 0.08 0.36 1.11 -0.75 4.39 5.18 1b8vA1 THR 289 HB 0.18 0.20 0.08 -0.04 4.32 4.74 1b8vA1 THR 289 HG23 0.05 -0.04 -0.34 -0.04 1.22 0.85 1b8vA1 GLU 290 H 0.08 0.77 0.29 -0.55 8.60 9.19 1b8vA1 GLU 290 HA 0.03 0.01 0.45 -0.75 4.29 4.03 1b8vA1 GLU 290 HB2 0.03 0.05 -0.11 -0.04 2.09 2.01 1b8vA1 GLU 290 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 1b8vA1 GLU 290 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1b8vA1 GLU 290 HG3 0.02 -0.00 0.13 -0.04 2.34 2.44 1b8vA1 ASN 291 H 0.01 0.19 0.10 -0.55 8.53 8.28 1b8vA1 ASN 291 HA -0.02 0.09 0.35 -0.75 4.76 4.42 1b8vA1 ASN 291 HB2 -0.01 0.13 -0.02 -0.04 2.88 2.94 1b8vA1 ASN 291 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 1b8vA1 ASN 291 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1b8vA1 ASN 291 HD22 -0.01 0.08 0.10 -0.04 7.74 7.87 1b8vA1 GLY 292 H 0.01 0.10 -0.22 -0.55 8.43 7.78 1b8vA1 GLY 292 HA2 -0.07 0.20 0.36 -0.51 4.01 3.99 1b8vA1 GLY 292 HA3 -0.10 0.05 0.52 -0.51 4.01 3.98 1b8vA1 GLU 293 H 0.08 0.29 -0.26 -0.55 8.60 8.16 1b8vA1 GLU 293 HA 0.12 0.17 0.88 -0.75 4.29 4.70 1b8vA1 GLU 293 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1b8vA1 GLU 293 HB3 -0.09 -0.02 0.07 -0.04 1.99 1.91 1b8vA1 GLU 293 HG2 -0.01 0.12 -0.40 -0.04 2.34 2.00 1b8vA1 GLU 293 HG3 -0.03 -0.07 -0.05 -0.04 2.34 2.15 1b8vA1 TYR 294 H -0.45 0.17 0.16 -0.55 8.29 7.63 1b8vA1 TYR 294 HA -0.02 0.28 1.14 -0.75 4.56 5.20 1b8vA1 TYR 294 HB2 -0.16 -0.07 -0.02 -0.04 3.06 2.77 1b8vA1 TYR 294 HB3 -0.20 0.01 -0.10 -0.04 2.98 2.65 1b8vA1 TYR 294 HD2 -0.31 -0.03 -0.25 -0.04 7.15 6.51 1b8vA1 TYR 294 HE2 -0.12 0.11 -0.01 -0.04 6.85 6.79 1b8vA1 LYS 295 H 0.06 0.43 0.26 -0.55 8.42 8.62 1b8vA1 LYS 295 HA 0.00 0.10 0.82 -0.75 4.32 4.48 1b8vA1 LYS 295 HB2 -0.03 0.07 -0.29 -0.04 1.87 1.58 1b8vA1 LYS 295 HB3 -0.05 -0.07 0.03 -0.04 1.79 1.66 1b8vA1 LYS 295 HG2 -0.09 0.09 -0.15 -0.04 1.46 1.27 1b8vA1 LYS 295 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.42 1b8vA1 LYS 295 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.56 1b8vA1 LYS 295 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.47 1b8vA1 LYS 295 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1b8vA1 LYS 295 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1b8vA1 ILE 296 H -0.07 0.13 0.11 -0.55 8.25 7.87 1b8vA1 ILE 296 HA -0.20 0.22 0.69 -0.75 4.18 4.15 1b8vA1 ILE 296 HB -0.18 -0.07 0.08 -0.04 1.89 1.68 1b8vA1 ILE 296 HG12 -0.30 0.07 -0.03 -0.04 1.49 1.19 1b8vA1 ILE 296 HG13 -0.13 -0.01 0.04 -0.04 1.21 1.07 1b8vA1 ILE 296 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.64 1b8vA1 ILE 296 HD13 -0.64 0.00 0.00 -0.04 0.88 0.20 1b8vA1 VAL 297 H -0.39 0.60 0.26 -0.55 8.24 8.17 1b8vA1 VAL 297 HA -0.36 0.04 0.50 -0.75 4.13 3.56 1b8vA1 VAL 297 HB -0.91 -0.03 0.11 -0.04 2.12 1.26 1b8vA1 VAL 297 HG13 -1.12 -0.01 -0.13 -0.04 0.97 -0.33 1b8vA1 VAL 297 HG23 -1.26 0.01 -0.15 -0.04 0.95 -0.49 1b8vA1 GLN 298 H -0.15 0.16 0.19 -0.55 8.47 8.12 1b8vA1 GLN 298 HA -0.01 0.11 0.83 -0.75 4.36 4.54 1b8vA1 GLN 298 HB2 -0.07 0.03 0.05 -0.04 2.15 2.11 1b8vA1 GLN 298 HB3 -0.10 -0.07 0.08 -0.04 2.02 1.89 1b8vA1 GLN 298 HG2 -0.12 0.23 -0.02 -0.04 2.40 2.45 1b8vA1 GLN 298 HG3 -0.10 0.00 0.01 -0.04 2.39 2.26 1b8vA1 GLN 298 HE21 -0.19 -0.11 -0.04 -0.04 6.97 6.59 1b8vA1 GLN 298 HE22 -0.14 0.10 -0.05 -0.04 7.69 7.55 1b8vA1 GLY 299 H -0.03 0.12 0.14 -0.55 8.43 8.11 1b8vA1 GLY 299 HA2 0.06 0.01 0.30 -0.51 4.01 3.87 1b8vA1 GLY 299 HA3 0.05 0.14 0.51 -0.51 4.01 4.20 1b8vA1 LEU 300 H 0.32 0.07 -0.24 -0.55 8.37 7.97 1b8vA1 LEU 300 HA 0.11 0.08 0.45 -0.75 4.35 4.24 1b8vA1 LEU 300 HB2 0.29 -0.03 -0.04 -0.04 1.64 1.82 1b8vA1 LEU 300 HB3 0.22 0.01 -0.02 -0.04 1.64 1.81 1b8vA1 LEU 300 HG -0.10 0.04 -0.22 -0.04 1.64 1.32 1b8vA1 LEU 300 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.55 1b8vA1 LEU 300 HD23 -0.61 0.00 -0.10 -0.04 0.89 0.14 1b8vA1 SER 301 H 0.51 0.11 0.15 -0.55 8.46 8.68 1b8vA1 SER 301 HA 0.23 0.12 0.57 -0.75 4.49 4.66 1b8vA1 SER 301 HB2 0.22 0.09 0.06 -0.04 3.95 4.28 1b8vA1 SER 301 HB3 0.33 -0.02 0.13 -0.04 3.93 4.33 1b8vA1 ILE 302 H 0.16 0.24 0.08 -0.55 8.25 8.19 1b8vA1 ILE 302 HA 0.16 0.12 0.91 -0.75 4.18 4.61 1b8vA1 ILE 302 HB 0.06 0.01 0.15 -0.04 1.89 2.08 1b8vA1 ILE 302 HG12 0.23 0.07 -0.20 -0.04 1.49 1.55 1b8vA1 ILE 302 HG13 0.02 0.04 -0.06 -0.04 1.21 1.18 1b8vA1 ILE 302 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 1b8vA1 ILE 302 HD13 -0.06 0.06 -0.21 -0.04 0.88 0.63 1b8vA1 ASP 303 H 0.15 0.11 0.01 -0.55 8.40 8.12 1b8vA1 ASP 303 HA 0.08 0.23 0.58 -0.75 4.63 4.77 1b8vA1 ASP 303 HB2 0.11 -0.09 0.17 -0.04 2.71 2.86 1b8vA1 ASP 303 HB3 0.11 0.13 0.07 -0.04 2.70 2.97 1b8vA1 ALA 304 H 0.07 0.20 0.16 -0.55 8.40 8.28 1b8vA1 ALA 304 HA 0.01 0.15 0.37 -0.75 4.34 4.12 1b8vA1 ALA 304 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1b8vA1 PHE 305 H 0.19 0.08 -0.09 -0.55 8.34 7.97 1b8vA1 PHE 305 HA -0.07 0.14 0.43 -0.75 4.62 4.36 1b8vA1 PHE 305 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 1b8vA1 PHE 305 HB3 0.02 -0.06 0.07 -0.04 3.06 3.04 1b8vA1 PHE 305 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1b8vA1 PHE 305 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1b8vA1 PHE 305 HZ -0.06 0.08 -0.01 -0.04 7.32 7.29 1b8vA1 SER 306 H 0.08 0.03 -0.28 -0.55 8.46 7.75 1b8vA1 SER 306 HA -0.57 0.07 0.41 -0.75 4.49 3.64 1b8vA1 SER 306 HB2 0.04 0.07 0.06 -0.04 3.95 4.07 1b8vA1 SER 306 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1b8vA1 GLN 307 H -0.10 0.54 -0.23 -0.55 8.47 8.14 1b8vA1 GLN 307 HA -0.18 0.06 0.45 -0.75 4.36 3.92 1b8vA1 GLN 307 HB2 -0.06 0.07 -0.00 -0.04 2.15 2.12 1b8vA1 GLN 307 HB3 -0.07 0.07 0.06 -0.04 2.02 2.03 1b8vA1 GLN 307 HG2 -0.05 0.01 -0.03 -0.04 2.40 2.29 1b8vA1 GLN 307 HG3 -0.08 -0.03 -0.06 -0.04 2.39 2.18 1b8vA1 GLN 307 HE21 -0.12 0.11 -0.00 -0.04 6.97 6.91 1b8vA1 GLN 307 HE22 -0.12 -0.11 0.09 -0.04 7.69 7.51 1b8vA1 GLU 308 H -0.21 0.42 -0.23 -0.55 8.60 8.04 1b8vA1 GLU 308 HA -0.14 0.06 0.50 -0.75 4.29 3.96 1b8vA1 GLU 308 HB2 -0.24 0.09 0.15 -0.04 2.09 2.05 1b8vA1 GLU 308 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.80 1b8vA1 GLU 308 HG2 -0.07 0.21 0.07 -0.04 2.34 2.51 1b8vA1 GLU 308 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.22 1b8vA1 ARG 309 H -0.58 0.41 -0.10 -0.55 8.46 7.63 1b8vA1 ARG 309 HA -0.36 0.07 0.53 -0.75 4.34 3.82 1b8vA1 ARG 309 HB2 -1.25 0.03 0.15 -0.04 1.90 0.79 1b8vA1 ARG 309 HB3 -0.68 0.02 0.00 -0.04 1.80 1.10 1b8vA1 ARG 309 HG2 -1.41 0.13 0.06 -0.04 1.67 0.41 1b8vA1 ARG 309 HG3 -1.40 -0.05 -0.01 -0.04 1.67 0.17 1b8vA1 ARG 309 HD2 -0.41 -0.02 -0.03 -0.04 3.22 2.72 1b8vA1 ARG 309 HD3 -0.45 -0.02 -0.01 -0.04 3.22 2.70 1b8vA1 ILE 310 H -0.35 0.65 -0.08 -0.55 8.25 7.93 1b8vA1 ILE 310 HA -0.01 -0.02 0.41 -0.75 4.18 3.80 1b8vA1 ILE 310 HB -0.24 0.08 0.17 -0.04 1.89 1.86 1b8vA1 ILE 310 HG12 -0.33 -0.09 0.03 -0.04 1.49 1.06 1b8vA1 ILE 310 HG13 -0.42 0.13 0.09 -0.04 1.21 0.98 1b8vA1 ILE 310 HG23 -0.12 0.00 -0.11 -0.04 0.93 0.66 1b8vA1 ILE 310 HD13 -1.09 -0.01 -0.04 -0.04 0.88 -0.30 1b8vA1 ASN 311 H -0.15 0.55 -0.24 -0.55 8.53 8.14 1b8vA1 ASN 311 HA -0.06 0.02 0.36 -0.75 4.76 4.32 1b8vA1 ASN 311 HB2 -0.10 0.09 0.20 -0.04 2.88 3.02 1b8vA1 ASN 311 HB3 -0.07 -0.06 0.02 -0.04 2.79 2.64 1b8vA1 ASN 311 HD21 -0.06 -0.04 -0.02 -0.04 7.03 6.87 1b8vA1 ASN 311 HD22 -0.07 -0.05 -0.03 -0.04 7.74 7.55 1b8vA1 VAL 312 H -0.11 0.43 -0.30 -0.55 8.24 7.72 1b8vA1 VAL 312 HA -0.05 0.02 0.48 -0.75 4.13 3.83 1b8vA1 VAL 312 HB -0.11 0.15 0.21 -0.04 2.12 2.33 1b8vA1 VAL 312 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.76 1b8vA1 VAL 312 HG23 -0.10 0.08 0.09 -0.04 0.95 0.98 1b8vA1 THR 313 H -0.04 0.57 0.00 -0.55 8.28 8.27 1b8vA1 THR 313 HA -0.03 -0.03 0.47 -0.75 4.39 4.04 1b8vA1 THR 313 HB -0.04 0.41 0.16 -0.04 4.32 4.81 1b8vA1 THR 313 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 1b8vA1 LEU 314 H 0.08 0.63 -0.20 -0.55 8.37 8.33 1b8vA1 LEU 314 HA 0.23 -0.01 0.40 -0.75 4.35 4.22 1b8vA1 LEU 314 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1b8vA1 LEU 314 HB3 -0.00 0.12 0.15 -0.04 1.64 1.86 1b8vA1 LEU 314 HG -0.04 -0.03 -0.19 -0.04 1.64 1.35 1b8vA1 LEU 314 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 1b8vA1 LEU 314 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 1b8vA1 ASN 315 H -0.01 0.55 -0.15 -0.55 8.53 8.38 1b8vA1 ASN 315 HA -0.02 0.03 0.47 -0.75 4.76 4.48 1b8vA1 ASN 315 HB2 -0.03 0.31 0.23 -0.04 2.88 3.35 1b8vA1 ASN 315 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1b8vA1 ASN 315 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.97 1b8vA1 ASN 315 HD22 -0.03 0.04 0.04 -0.04 7.74 7.75 1b8vA1 GLU 316 H -0.01 0.45 -0.23 -0.55 8.60 8.26 1b8vA1 GLU 316 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1b8vA1 GLU 316 HB2 -0.03 0.08 0.13 -0.04 2.09 2.22 1b8vA1 GLU 316 HB3 -0.03 0.11 0.13 -0.04 1.99 2.16 1b8vA1 GLU 316 HG2 -0.03 -0.05 -0.16 -0.04 2.34 2.06 1b8vA1 GLU 316 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.32 1b8vA1 LEU 317 H 0.01 0.46 -0.21 -0.55 8.37 8.08 1b8vA1 LEU 317 HA -0.03 -0.04 0.51 -0.75 4.35 4.04 1b8vA1 LEU 317 HB2 0.06 0.22 0.19 -0.04 1.64 2.07 1b8vA1 LEU 317 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.57 1b8vA1 LEU 317 HG 0.01 0.03 0.07 -0.04 1.64 1.71 1b8vA1 LEU 317 HD13 0.17 0.00 -0.13 -0.04 0.93 0.94 1b8vA1 LEU 317 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1b8vA1 LEU 318 H -0.02 0.52 -0.11 -0.55 8.37 8.21 1b8vA1 LEU 318 HA -0.07 0.04 0.52 -0.75 4.35 4.09 1b8vA1 LEU 318 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 1b8vA1 LEU 318 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.58 1b8vA1 LEU 318 HG -0.03 0.21 0.06 -0.04 1.64 1.84 1b8vA1 LEU 318 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1b8vA1 LEU 318 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1b8vA1 GLU 319 H -0.03 0.39 -0.33 -0.55 8.60 8.09 1b8vA1 GLU 319 HA -0.02 0.06 0.56 -0.75 4.29 4.15 1b8vA1 GLU 319 HB2 -0.02 0.15 0.18 -0.04 2.09 2.36 1b8vA1 GLU 319 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 1b8vA1 GLU 319 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.28 1b8vA1 GLU 319 HG3 -0.02 0.36 0.12 -0.04 2.34 2.76 1b8vA1 GLU 320 H -0.03 0.39 -0.20 -0.55 8.60 8.22 1b8vA1 GLU 320 HA -0.01 0.03 0.50 -0.75 4.29 4.06 1b8vA1 GLU 320 HB2 -0.04 0.11 0.19 -0.04 2.09 2.31 1b8vA1 GLU 320 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1b8vA1 GLU 320 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1b8vA1 GLU 320 HG3 -0.02 0.22 0.10 -0.04 2.34 2.59 1b8vA1 GLN 321 H -0.07 0.47 -0.17 -0.55 8.47 8.15 1b8vA1 GLN 321 HA -0.07 0.04 0.36 -0.75 4.36 3.94 1b8vA1 GLN 321 HB2 -0.25 0.07 0.12 -0.04 2.15 2.04 1b8vA1 GLN 321 HB3 -0.12 0.06 0.15 -0.04 2.02 2.07 1b8vA1 GLN 321 HG2 -0.09 -0.00 -0.14 -0.04 2.40 2.13 1b8vA1 GLN 321 HG3 -0.50 -0.00 -0.01 -0.04 2.39 1.83 1b8vA1 GLN 321 HE21 -0.38 0.01 -0.13 -0.04 6.97 6.43 1b8vA1 GLN 321 HE22 -1.30 -0.02 -0.07 -0.04 7.69 6.25 1b8vA1 ASN 322 H -0.02 0.46 -0.26 -0.55 8.53 8.16 1b8vA1 ASN 322 HA 0.02 0.03 0.37 -0.75 4.76 4.43 1b8vA1 ASN 322 HB2 -0.01 0.09 0.17 -0.04 2.88 3.09 1b8vA1 ASN 322 HB3 0.00 0.10 0.15 -0.04 2.79 3.00 1b8vA1 ASN 322 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1b8vA1 ASN 322 HD22 0.00 0.02 0.05 -0.04 7.74 7.76 1b8vA1 GLY 323 H 0.02 0.31 -0.48 -0.55 8.43 7.74 1b8vA1 GLY 323 HA2 0.08 0.03 0.39 -0.51 4.01 3.99 1b8vA1 GLY 323 HA3 0.05 -0.00 0.29 -0.51 4.01 3.84 1b8vA1 VAL 324 H 0.07 0.40 -0.34 -0.55 8.24 7.81 1b8vA1 VAL 324 HA -0.03 0.17 0.92 -0.75 4.13 4.44 1b8vA1 VAL 324 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 1b8vA1 VAL 324 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1b8vA1 VAL 324 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 1b8vA1 GLN 325 H 0.09 0.29 -0.05 -0.55 8.47 8.26 1b8vA1 GLN 325 HA 0.08 0.04 0.37 -0.75 4.36 4.10 1b8vA1 GLN 325 HB2 0.08 0.14 0.21 -0.04 2.15 2.54 1b8vA1 GLN 325 HB3 0.09 -0.01 0.03 -0.04 2.02 2.09 1b8vA1 GLN 325 HG2 0.05 -0.04 -0.00 -0.04 2.40 2.37 1b8vA1 GLN 325 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 1b8vA1 GLN 325 HE21 0.17 0.00 -0.04 -0.04 6.97 7.06 1b8vA1 GLN 325 HE22 0.08 -0.00 -0.02 -0.04 7.69 7.70 1b8vA1 HIS 326 H 0.27 0.10 -0.34 -0.55 8.41 7.89 1b8vA1 HIS 326 HA 0.02 0.14 0.51 -0.75 4.63 4.54 1b8vA1 HIS 326 HB2 0.01 0.00 0.05 -0.04 3.26 3.29 1b8vA1 HIS 326 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 1b8vA1 HIS 326 HD2 0.02 -0.02 -0.25 -0.04 6.97 6.67 1b8vA1 HIS 326 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 1b8vA1 LEU 327 H -0.34 0.44 -0.31 -0.55 8.37 7.61 1b8vA1 LEU 327 HA -0.13 0.08 0.67 -0.75 4.35 4.22 1b8vA1 LEU 327 HB2 -0.18 0.16 0.04 -0.04 1.64 1.62 1b8vA1 LEU 327 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 1b8vA1 LEU 327 HG -0.12 -0.06 -0.00 -0.04 1.64 1.42 1b8vA1 LEU 327 HD13 -0.12 -0.00 -0.05 -0.04 0.93 0.71 1b8vA1 LEU 327 HD23 -0.72 -0.04 0.01 -0.04 0.89 0.09 1b8vA1 LEU 328 H -0.04 0.27 -0.26 -0.55 8.37 7.79 1b8vA1 LEU 328 HA -0.04 0.11 0.72 -0.75 4.35 4.39 1b8vA1 LEU 328 HB2 0.00 0.13 0.10 -0.04 1.64 1.84 1b8vA1 LEU 328 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.46 1b8vA1 LEU 328 HG -0.09 0.03 -0.05 -0.04 1.64 1.48 1b8vA1 LEU 328 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.69 1b8vA1 LEU 328 HD23 0.09 -0.03 -0.11 -0.04 0.89 0.80 1b8vA1 GLY 329 H -0.03 0.18 0.02 -0.55 8.43 8.06 1b8vA1 GLY 329 HA2 -0.02 0.04 0.18 -0.51 4.01 3.71 1b8vA1 GLY 329 HA3 -0.00 0.22 0.67 -0.51 4.01 4.39