============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 24 0.840 23.229 28.483 26.882 -99.200 -91.000 PHE 45 1.000 33.673 20.374 11.654 -99.200 -91.000 TYR 52 0.840 43.351 28.966 20.985 -99.200 -91.000 TYR 82 0.840 30.785 50.886 24.537 -99.200 -91.000 TYR 84 0.840 23.485 44.628 23.995 -99.200 -91.000 HIS 98 0.900 25.334 48.292 16.443 -99.200 -91.000 PHE 126 1.000 33.278 25.821 18.159 -99.200 -91.000 PHE 137 1.000 36.302 40.971 14.953 -99.200 -91.000 HIS 164 0.900 25.394 46.442 -4.771 -99.200 -91.000 HIS 172 0.900 37.461 45.029 -2.052 -99.200 -91.000 PHE 217 1.000 42.289 45.722 -3.002 -99.200 -91.000 TYR 227 0.840 27.295 56.124 -6.052 -99.200 -91.000 TRP 230 1.040 39.801 58.127 -6.979 -99.200 -91.000 TRP6 230 1.020 40.371 56.123 -5.858 -99.200 -91.000 HIS 240 0.900 44.381 48.788 1.646 -99.200 -91.000 HIS 261 0.900 34.641 23.015 7.509 -99.200 -91.000 PHE 263 1.000 28.990 24.122 10.234 -99.200 -91.000 PHE 284 1.000 -3.315 22.040 14.840 -99.200 -91.000 TYR 287 0.840 1.055 21.715 4.263 -99.200 -91.000 PHE 303 1.000 -2.394 40.554 -0.815 -99.200 -91.000 PHE 318 1.000 -1.505 23.831 2.261 -99.200 -91.000 PHE 326 1.000 1.374 32.720 5.112 -99.200 -91.000 PHE 365 1.000 6.096 35.266 16.556 -99.200 -91.000 TYR 386 0.840 -15.180 42.856 11.223 -99.200 -91.000 HIS 403 0.900 -0.730 53.518 8.455 -99.200 -91.000 TYR 406 0.840 -0.188 49.490 21.919 -99.200 -91.000 PHE 417 1.000 2.085 44.365 25.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3lA1 MET 1 HA -0.00 -0.09 0.13 -0.75 4.52 3.79 1x3lA1 MET 1 HB2 -0.00 0.04 0.05 -0.04 2.15 2.19 1x3lA1 MET 1 HB3 0.00 0.11 0.00 -0.04 2.03 2.11 1x3lA1 MET 1 HG2 0.01 0.00 0.06 -0.04 2.63 2.66 1x3lA1 MET 1 HG3 0.00 -0.07 0.11 -0.04 2.56 2.56 1x3lA1 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1x3lA1 ILE 2 H 0.00 0.02 0.07 -0.55 8.25 7.79 1x3lA1 ILE 2 HA 0.00 -0.01 0.38 -0.75 4.18 3.80 1x3lA1 ILE 2 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1x3lA1 ILE 2 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1x3lA1 ILE 2 HG13 0.01 0.08 -0.36 -0.04 1.21 0.90 1x3lA1 ILE 2 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 1x3lA1 ILE 2 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1x3lA1 ALA 3 H 0.01 0.01 0.18 -0.55 8.40 8.04 1x3lA1 ALA 3 HA 0.01 0.20 0.57 -0.75 4.34 4.38 1x3lA1 ALA 3 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1x3lA1 MET 4 H 0.03 0.31 0.16 -0.55 8.47 8.42 1x3lA1 MET 4 HA 0.02 0.08 0.71 -0.75 4.52 4.58 1x3lA1 MET 4 HB2 0.07 0.04 -0.04 -0.04 2.15 2.18 1x3lA1 MET 4 HB3 0.04 -0.11 -0.03 -0.04 2.03 1.89 1x3lA1 MET 4 HG2 0.02 0.01 -0.15 -0.04 2.63 2.47 1x3lA1 MET 4 HG3 0.03 0.15 -0.56 -0.04 2.56 2.15 1x3lA1 MET 4 HE3 0.02 0.00 -0.11 -0.04 2.10 1.98 1x3lA1 ASP 5 H 0.02 0.10 0.12 -0.55 8.40 8.10 1x3lA1 ASP 5 HA 0.03 0.17 0.50 -0.75 4.63 4.58 1x3lA1 ASP 5 HB2 0.02 -0.12 0.10 -0.04 2.71 2.67 1x3lA1 ASP 5 HB3 0.02 -0.06 0.13 -0.04 2.70 2.75 1x3lA1 ILE 6 H 0.04 0.19 0.15 -0.55 8.25 8.08 1x3lA1 ILE 6 HA 0.07 0.19 0.33 -0.75 4.18 4.02 1x3lA1 ILE 6 HB 0.06 0.09 0.07 -0.04 1.89 2.07 1x3lA1 ILE 6 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 1x3lA1 ILE 6 HG13 0.05 0.06 -0.01 -0.04 1.21 1.27 1x3lA1 ILE 6 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1x3lA1 ILE 6 HD13 0.06 0.03 -0.24 -0.04 0.88 0.69 1x3lA1 ARG 7 H 0.02 0.06 -0.28 -0.55 8.46 7.71 1x3lA1 ARG 7 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1x3lA1 ARG 7 HB2 0.01 0.02 0.01 -0.04 1.90 1.90 1x3lA1 ARG 7 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1x3lA1 ARG 7 HG2 -0.00 0.03 -0.24 -0.04 1.67 1.41 1x3lA1 ARG 7 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1x3lA1 ARG 7 HD2 0.00 0.01 -0.05 -0.04 3.22 3.15 1x3lA1 ARG 7 HD3 0.00 0.07 -0.05 -0.04 3.22 3.20 1x3lA1 GLU 8 H 0.01 0.10 -0.24 -0.55 8.60 7.93 1x3lA1 GLU 8 HA -0.00 0.07 0.38 -0.75 4.29 3.98 1x3lA1 GLU 8 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1x3lA1 GLU 8 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1x3lA1 GLU 8 HG2 0.01 0.07 -0.35 -0.04 2.34 2.04 1x3lA1 GLU 8 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.26 1x3lA1 ILE 9 H 0.02 0.34 -0.40 -0.55 8.25 7.66 1x3lA1 ILE 9 HA 0.00 0.09 0.30 -0.75 4.18 3.82 1x3lA1 ILE 9 HB -0.01 0.08 0.07 -0.04 1.89 1.99 1x3lA1 ILE 9 HG12 0.11 0.04 -0.07 -0.04 1.49 1.52 1x3lA1 ILE 9 HG13 0.07 0.01 -0.11 -0.04 1.21 1.13 1x3lA1 ILE 9 HG23 -0.18 0.00 -0.21 -0.04 0.93 0.50 1x3lA1 ILE 9 HD13 0.29 0.00 -0.11 -0.04 0.88 1.02 1x3lA1 GLY 10 H -0.03 0.52 -0.14 -0.55 8.43 8.24 1x3lA1 GLY 10 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 1x3lA1 GLY 10 HA3 -0.03 0.03 0.24 -0.51 4.01 3.73 1x3lA1 LEU 11 H -0.04 0.64 -0.18 -0.55 8.37 8.24 1x3lA1 LEU 11 HA -0.10 -0.03 0.38 -0.75 4.35 3.85 1x3lA1 LEU 11 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 1x3lA1 LEU 11 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1x3lA1 LEU 11 HG -0.03 0.08 0.01 -0.04 1.64 1.66 1x3lA1 LEU 11 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.79 1x3lA1 LEU 11 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1x3lA1 ARG 12 H -0.03 0.53 -0.35 -0.55 8.46 8.06 1x3lA1 ARG 12 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1x3lA1 ARG 12 HB2 -0.01 0.07 0.09 -0.04 1.90 2.00 1x3lA1 ARG 12 HB3 -0.02 0.16 0.13 -0.04 1.80 2.04 1x3lA1 ARG 12 HG2 -0.01 -0.03 -0.20 -0.04 1.67 1.39 1x3lA1 ARG 12 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.57 1x3lA1 ARG 12 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1x3lA1 ARG 12 HD3 0.01 0.03 -0.08 -0.04 3.22 3.13 1x3lA1 LEU 13 H -0.05 0.55 -0.18 -0.55 8.37 8.15 1x3lA1 LEU 13 HA -0.02 0.05 0.42 -0.75 4.35 4.05 1x3lA1 LEU 13 HB2 -0.04 0.10 0.06 -0.04 1.64 1.72 1x3lA1 LEU 13 HB3 -0.02 -0.10 -0.02 -0.04 1.64 1.47 1x3lA1 LEU 13 HG -0.07 0.26 -0.03 -0.04 1.64 1.76 1x3lA1 LEU 13 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.56 1x3lA1 LEU 13 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.72 1x3lA1 VAL 14 H -0.10 0.45 -0.25 -0.55 8.24 7.79 1x3lA1 VAL 14 HA -0.20 -0.01 0.37 -0.75 4.13 3.53 1x3lA1 VAL 14 HB -0.26 0.16 0.09 -0.04 2.12 2.07 1x3lA1 VAL 14 HG13 -0.84 -0.02 -0.25 -0.04 0.97 -0.19 1x3lA1 VAL 14 HG23 -0.46 0.04 -0.09 -0.04 0.95 0.40 1x3lA1 GLY 15 H -0.09 0.55 -0.23 -0.55 8.43 8.12 1x3lA1 GLY 15 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 1x3lA1 GLY 15 HA3 -0.04 0.12 0.27 -0.51 4.01 3.85 1x3lA1 GLU 16 H -0.01 0.39 -0.36 -0.55 8.60 8.07 1x3lA1 GLU 16 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1x3lA1 GLU 16 HB2 0.01 0.11 0.06 -0.04 2.09 2.23 1x3lA1 GLU 16 HB3 0.01 -0.02 -0.17 -0.04 1.99 1.77 1x3lA1 GLU 16 HG2 -0.01 0.16 0.02 -0.04 2.34 2.48 1x3lA1 GLU 16 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1x3lA1 ALA 17 H 0.06 0.46 -0.24 -0.55 8.40 8.13 1x3lA1 ALA 17 HA 0.07 0.05 0.42 -0.75 4.34 4.13 1x3lA1 ALA 17 HB3 0.23 0.01 0.02 -0.04 1.41 1.63 1x3lA1 ILE 18 H 0.07 0.51 -0.21 -0.55 8.25 8.07 1x3lA1 ILE 18 HA 0.10 -0.03 0.36 -0.75 4.18 3.85 1x3lA1 ILE 18 HB 0.02 0.13 0.09 -0.04 1.89 2.09 1x3lA1 ILE 18 HG12 0.15 -0.09 -0.04 -0.04 1.49 1.47 1x3lA1 ILE 18 HG13 0.09 0.13 -0.01 -0.04 1.21 1.38 1x3lA1 ILE 18 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 1x3lA1 ILE 18 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1x3lA1 LYS 19 H 0.03 0.59 -0.14 -0.55 8.42 8.34 1x3lA1 LYS 19 HA 0.03 -0.00 0.41 -0.75 4.32 4.01 1x3lA1 LYS 19 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 1x3lA1 LYS 19 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 1x3lA1 LYS 19 HG2 0.02 -0.07 0.02 -0.04 1.46 1.38 1x3lA1 LYS 19 HG3 0.01 0.26 0.09 -0.04 1.46 1.78 1x3lA1 LYS 19 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 1x3lA1 LYS 19 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 1x3lA1 LYS 19 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1x3lA1 LYS 19 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1x3lA1 ALA 20 H 0.03 0.55 -0.22 -0.55 8.40 8.21 1x3lA1 ALA 20 HA 0.02 0.07 0.37 -0.75 4.34 4.04 1x3lA1 ALA 20 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1x3lA1 ALA 21 H 0.04 0.33 -0.70 -0.55 8.40 7.52 1x3lA1 ALA 21 HA 0.03 0.07 0.77 -0.75 4.34 4.45 1x3lA1 ALA 21 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.37 1x3lA1 ASP 22 H 0.04 0.39 -0.25 -0.55 8.40 8.03 1x3lA1 ASP 22 HA 0.05 0.13 0.43 -0.75 4.63 4.48 1x3lA1 ASP 22 HB2 0.05 0.12 0.15 -0.04 2.71 2.98 1x3lA1 ASP 22 HB3 0.05 0.07 0.19 -0.04 2.70 2.97 1x3lA1 PRO 23 HA 0.02 0.07 0.30 -0.51 4.44 4.33 1x3lA1 PRO 23 HB2 0.06 -0.04 0.06 -0.04 2.28 2.32 1x3lA1 PRO 23 HB3 0.03 -0.03 0.04 -0.04 2.02 2.03 1x3lA1 PRO 23 HG2 0.05 0.08 0.19 -0.04 2.03 2.31 1x3lA1 PRO 23 HG3 0.04 -0.04 0.15 -0.04 2.03 2.14 1x3lA1 PRO 23 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1x3lA1 PRO 23 HD3 0.04 0.23 0.28 -0.04 3.65 4.16 1x3lA1 TYR 24 H 0.16 0.12 -0.17 -0.55 8.29 7.85 1x3lA1 TYR 24 HA -0.02 0.14 0.33 -0.75 4.56 4.25 1x3lA1 TYR 24 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.05 1x3lA1 TYR 24 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 1x3lA1 TYR 24 HD2 -0.02 0.05 -0.08 -0.04 7.15 7.06 1x3lA1 TYR 24 HE2 -0.03 0.04 -0.23 -0.04 6.85 6.59 1x3lA1 ARG 25 H 0.14 0.05 -0.18 -0.55 8.46 7.91 1x3lA1 ARG 25 HA -0.07 0.05 0.37 -0.75 4.34 3.94 1x3lA1 ARG 25 HB2 0.04 0.15 0.11 -0.04 1.90 2.16 1x3lA1 ARG 25 HB3 0.02 0.02 -0.03 -0.04 1.80 1.78 1x3lA1 ARG 25 HG2 0.10 0.01 0.01 -0.04 1.67 1.75 1x3lA1 ARG 25 HG3 0.17 -0.12 0.03 -0.04 1.67 1.71 1x3lA1 ARG 25 HD2 0.05 0.06 0.11 -0.04 3.22 3.40 1x3lA1 ARG 25 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1x3lA1 ALA 26 H -0.00 0.81 -0.23 -0.55 8.40 8.44 1x3lA1 ALA 26 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1x3lA1 ALA 26 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29 1x3lA1 VAL 27 H -0.09 0.45 -0.28 -0.55 8.24 7.77 1x3lA1 VAL 27 HA -0.08 -0.02 0.40 -0.75 4.13 3.67 1x3lA1 VAL 27 HB -0.22 0.15 0.15 -0.04 2.12 2.16 1x3lA1 VAL 27 HG13 -0.20 -0.00 -0.19 -0.04 0.97 0.55 1x3lA1 VAL 27 HG23 -0.08 0.03 0.03 -0.04 0.95 0.90 1x3lA1 LEU 28 H -0.23 0.36 -0.11 -0.55 8.37 7.84 1x3lA1 LEU 28 HA -0.15 0.16 0.45 -0.75 4.35 4.05 1x3lA1 LEU 28 HB2 -0.17 0.03 0.11 -0.04 1.64 1.57 1x3lA1 LEU 28 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.49 1x3lA1 LEU 28 HG -0.60 0.10 0.06 -0.04 1.64 1.17 1x3lA1 LEU 28 HD13 -0.24 -0.03 -0.03 -0.04 0.93 0.59 1x3lA1 LEU 28 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 1x3lA1 ASN 29 H -0.08 0.54 -0.19 -0.55 8.53 8.26 1x3lA1 ASN 29 HA -0.04 0.00 0.40 -0.75 4.76 4.37 1x3lA1 ASN 29 HB2 -0.03 0.13 0.12 -0.04 2.88 3.06 1x3lA1 ASN 29 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.65 1x3lA1 ASN 29 HD21 -0.00 -0.09 -0.15 -0.04 7.03 6.75 1x3lA1 ASN 29 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 1x3lA1 ALA 30 H -0.06 0.36 -0.29 -0.55 8.40 7.86 1x3lA1 ALA 30 HA -0.04 0.02 0.70 -0.75 4.34 4.26 1x3lA1 ALA 30 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.38 1x3lA1 VAL 31 H -0.08 0.73 0.06 -0.55 8.24 8.40 1x3lA1 VAL 31 HA -0.06 0.15 0.92 -0.75 4.13 4.38 1x3lA1 VAL 31 HB -0.12 0.04 0.04 -0.04 2.12 2.05 1x3lA1 VAL 31 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 1x3lA1 VAL 31 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 1x3lA1 LYS 32 H -0.02 0.63 0.30 -0.55 8.42 8.78 1x3lA1 LYS 32 HA -0.03 0.20 0.88 -0.75 4.32 4.61 1x3lA1 LYS 32 HB2 -0.01 -0.10 0.10 -0.04 1.87 1.81 1x3lA1 LYS 32 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1x3lA1 LYS 32 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.27 1x3lA1 LYS 32 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.26 1x3lA1 LYS 32 HD2 -0.03 -0.10 -0.01 -0.04 1.69 1.52 1x3lA1 LYS 32 HD3 -0.04 0.24 -0.24 -0.04 1.68 1.60 1x3lA1 LYS 32 HE2 -0.03 0.23 -0.16 -0.04 2.99 2.98 1x3lA1 LYS 32 HE3 -0.02 -0.14 -0.03 -0.04 2.99 2.75 1x3lA1 VAL 33 H -0.02 0.25 0.19 -0.55 8.24 8.11 1x3lA1 VAL 33 HA 0.02 0.18 1.18 -0.75 4.13 4.76 1x3lA1 VAL 33 HB -0.01 0.04 0.13 -0.04 2.12 2.23 1x3lA1 VAL 33 HG13 0.01 0.06 -0.18 -0.04 0.97 0.81 1x3lA1 VAL 33 HG23 0.00 0.01 -0.26 -0.04 0.95 0.66 1x3lA1 SER 34 H 0.01 0.69 0.25 -0.55 8.46 8.87 1x3lA1 SER 34 HA 0.00 0.18 0.73 -0.75 4.49 4.65 1x3lA1 SER 34 HB2 0.01 -0.28 0.37 -0.04 3.95 4.00 1x3lA1 SER 34 HB3 0.00 -0.02 0.24 -0.04 3.93 4.11 1x3lA1 ASP 35 H 0.01 -0.26 0.31 -0.55 8.40 7.91 1x3lA1 ASP 35 HA 0.00 0.30 0.92 -0.75 4.63 5.10 1x3lA1 ASP 35 HB2 0.00 0.03 -0.01 -0.04 2.71 2.69 1x3lA1 ASP 35 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 1x3lA1 ASP 36 H 0.01 -0.36 0.33 -0.55 8.40 7.83 1x3lA1 ASP 36 HA 0.02 0.28 0.81 -0.75 4.63 4.99 1x3lA1 ASP 36 HB2 0.01 0.03 -0.13 -0.04 2.71 2.58 1x3lA1 ASP 36 HB3 0.01 -0.04 0.04 -0.04 2.70 2.66 1x3lA1 LYS 37 H 0.02 -0.26 0.28 -0.55 8.42 7.90 1x3lA1 LYS 37 HA 0.05 0.41 1.19 -0.75 4.32 5.21 1x3lA1 LYS 37 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 1x3lA1 LYS 37 HB3 0.02 0.09 -0.02 -0.04 1.79 1.84 1x3lA1 LYS 37 HG2 0.01 -0.20 -0.07 -0.04 1.46 1.15 1x3lA1 LYS 37 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 1x3lA1 LYS 37 HD2 0.01 0.04 -0.18 -0.04 1.69 1.51 1x3lA1 LYS 37 HD3 0.02 0.12 -0.19 -0.04 1.68 1.59 1x3lA1 LYS 37 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 1x3lA1 LYS 37 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1x3lA1 ILE 38 H 0.11 0.83 0.38 -0.55 8.25 9.01 1x3lA1 ILE 38 HA 0.06 0.25 0.99 -0.75 4.18 4.73 1x3lA1 ILE 38 HB 0.13 -0.03 0.10 -0.04 1.89 2.05 1x3lA1 ILE 38 HG12 0.09 0.08 -0.15 -0.04 1.49 1.46 1x3lA1 ILE 38 HG13 0.07 -0.07 -0.33 -0.04 1.21 0.84 1x3lA1 ILE 38 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 1x3lA1 ILE 38 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.81 1x3lA1 ILE 39 H 0.04 0.87 0.26 -0.55 8.25 8.87 1x3lA1 ILE 39 HA 0.06 0.35 0.99 -0.75 4.18 4.83 1x3lA1 ILE 39 HB -0.00 -0.01 0.09 -0.04 1.89 1.92 1x3lA1 ILE 39 HG12 -0.00 -0.00 -0.27 -0.04 1.49 1.17 1x3lA1 ILE 39 HG13 0.02 -0.05 -0.34 -0.04 1.21 0.79 1x3lA1 ILE 39 HG23 -0.02 -0.03 -0.38 -0.04 0.93 0.46 1x3lA1 ILE 39 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1x3lA1 VAL 40 H 0.07 0.75 0.17 -0.55 8.24 8.68 1x3lA1 VAL 40 HA -0.15 0.43 0.99 -0.75 4.13 4.64 1x3lA1 VAL 40 HB -0.63 -0.01 0.10 -0.04 2.12 1.54 1x3lA1 VAL 40 HG13 -0.96 -0.01 -0.20 -0.04 0.97 -0.25 1x3lA1 VAL 40 HG23 -0.16 0.01 -0.20 -0.04 0.95 0.56 1x3lA1 GLN 41 H -0.09 0.74 0.30 -0.55 8.47 8.88 1x3lA1 GLN 41 HA -0.01 0.08 0.37 -0.75 4.36 4.04 1x3lA1 GLN 41 HB2 0.12 0.08 0.00 -0.04 2.15 2.32 1x3lA1 GLN 41 HB3 0.08 -0.04 0.22 -0.04 2.02 2.25 1x3lA1 GLN 41 HG2 0.00 0.07 0.10 -0.04 2.40 2.53 1x3lA1 GLN 41 HG3 -0.08 -0.03 -0.13 -0.04 2.39 2.11 1x3lA1 GLN 41 HE21 0.08 0.23 0.10 -0.04 6.97 7.34 1x3lA1 GLN 41 HE22 0.04 0.03 0.04 -0.04 7.69 7.75 1x3lA1 GLY 42 H -0.02 0.13 -0.47 -0.55 8.43 7.53 1x3lA1 GLY 42 HA2 -0.01 -0.03 0.22 -0.51 4.01 3.69 1x3lA1 GLY 42 HA3 0.01 0.15 0.59 -0.51 4.01 4.25 1x3lA1 LYS 43 H 0.04 0.62 -0.45 -0.55 8.42 8.07 1x3lA1 LYS 43 HA -0.11 0.01 0.53 -0.75 4.32 4.00 1x3lA1 LYS 43 HB2 0.18 0.02 0.09 -0.04 1.87 2.12 1x3lA1 LYS 43 HB3 0.23 0.01 0.14 -0.04 1.79 2.14 1x3lA1 LYS 43 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1x3lA1 LYS 43 HG3 -0.87 0.08 -0.18 -0.04 1.46 0.45 1x3lA1 LYS 43 HD2 -0.19 -0.03 0.06 -0.04 1.69 1.50 1x3lA1 LYS 43 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 1x3lA1 LYS 43 HE2 -0.11 -0.05 0.02 -0.04 2.99 2.81 1x3lA1 LYS 43 HE3 -0.21 0.00 -0.01 -0.04 2.99 2.73 1x3lA1 GLU 44 H -0.24 0.13 0.22 -0.55 8.60 8.17 1x3lA1 GLU 44 HA -0.07 0.22 0.83 -0.75 4.29 4.52 1x3lA1 GLU 44 HB2 -0.08 0.05 0.03 -0.04 2.09 2.04 1x3lA1 GLU 44 HB3 -0.13 -0.03 0.08 -0.04 1.99 1.87 1x3lA1 GLU 44 HG2 -0.04 0.00 -0.23 -0.04 2.34 2.03 1x3lA1 GLU 44 HG3 -0.02 -0.02 -0.12 -0.04 2.34 2.13 1x3lA1 PHE 45 H 0.13 0.57 0.36 -0.55 8.34 8.84 1x3lA1 PHE 45 HA -0.03 0.15 0.93 -0.75 4.62 4.92 1x3lA1 PHE 45 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.11 1x3lA1 PHE 45 HB3 -0.04 0.05 -0.02 -0.04 3.06 3.01 1x3lA1 PHE 45 HD2 -0.06 0.11 -0.04 -0.04 7.28 7.25 1x3lA1 PHE 45 HE2 -0.30 0.02 -0.08 -0.04 7.38 6.98 1x3lA1 PHE 45 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.11 1x3lA1 GLU 46 H 0.08 0.18 0.15 -0.55 8.60 8.47 1x3lA1 GLU 46 HA 0.05 0.13 0.81 -0.75 4.29 4.53 1x3lA1 GLU 46 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1x3lA1 GLU 46 HB3 0.04 0.01 0.10 -0.04 1.99 2.09 1x3lA1 GLU 46 HG2 0.03 0.08 -0.31 -0.04 2.34 2.10 1x3lA1 GLU 46 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.29 1x3lA1 ILE 47 H 0.04 0.86 0.38 -0.55 8.25 8.99 1x3lA1 ILE 47 HA 0.04 0.07 0.62 -0.75 4.18 4.15 1x3lA1 ILE 47 HB 0.02 -0.01 0.28 -0.04 1.89 2.14 1x3lA1 ILE 47 HG12 0.04 -0.01 -0.16 -0.04 1.49 1.32 1x3lA1 ILE 47 HG13 0.05 0.08 -0.18 -0.04 1.21 1.12 1x3lA1 ILE 47 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.83 1x3lA1 ILE 47 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.61 1x3lA1 LYS 48 H 0.03 0.30 0.12 -0.55 8.42 8.31 1x3lA1 LYS 48 HA 0.02 0.18 0.95 -0.75 4.32 4.72 1x3lA1 LYS 48 HB2 0.02 -0.05 0.23 -0.04 1.87 2.03 1x3lA1 LYS 48 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.67 1x3lA1 LYS 48 HG2 0.04 0.10 0.06 -0.04 1.46 1.61 1x3lA1 LYS 48 HG3 0.03 0.09 0.09 -0.04 1.46 1.64 1x3lA1 LYS 48 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 1x3lA1 LYS 48 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 1x3lA1 LYS 48 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1x3lA1 LYS 48 HE3 0.04 0.04 -0.03 -0.04 2.99 2.99 1x3lA1 GLY 49 H 0.02 0.20 -0.13 -0.55 8.43 7.96 1x3lA1 GLY 49 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 1x3lA1 GLY 49 HA3 0.03 0.13 0.38 -0.51 4.01 4.04 1x3lA1 LYS 50 H 0.02 0.07 0.17 -0.55 8.42 8.14 1x3lA1 LYS 50 HA -0.07 0.23 0.86 -0.75 4.32 4.59 1x3lA1 LYS 50 HB2 -0.09 -0.03 0.09 -0.04 1.87 1.80 1x3lA1 LYS 50 HB3 -0.32 -0.02 0.15 -0.04 1.79 1.56 1x3lA1 LYS 50 HG2 -0.06 0.06 0.00 -0.04 1.46 1.43 1x3lA1 LYS 50 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1x3lA1 LYS 50 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1x3lA1 LYS 50 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 1x3lA1 LYS 50 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1x3lA1 LYS 50 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1x3lA1 VAL 51 H -0.20 0.18 0.28 -0.55 8.24 7.95 1x3lA1 VAL 51 HA -0.01 0.33 1.16 -0.75 4.13 4.85 1x3lA1 VAL 51 HB -0.02 0.11 0.15 -0.04 2.12 2.32 1x3lA1 VAL 51 HG13 0.22 -0.00 -0.19 -0.04 0.97 0.95 1x3lA1 VAL 51 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.81 1x3lA1 TYR 52 H 0.16 0.69 0.45 -0.55 8.29 9.04 1x3lA1 TYR 52 HA 0.05 0.25 1.08 -0.75 4.56 5.19 1x3lA1 TYR 52 HB2 0.03 0.01 0.09 -0.04 3.06 3.15 1x3lA1 TYR 52 HB3 0.04 0.00 0.05 -0.04 2.98 3.03 1x3lA1 TYR 52 HD2 0.02 0.09 -0.11 -0.04 7.15 7.11 1x3lA1 TYR 52 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.69 1x3lA1 VAL 53 H 0.19 0.44 0.41 -0.55 8.24 8.74 1x3lA1 VAL 53 HA 0.17 0.26 1.10 -0.75 4.13 4.90 1x3lA1 VAL 53 HB 0.06 -0.06 -0.01 -0.04 2.12 2.07 1x3lA1 VAL 53 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.68 1x3lA1 VAL 53 HG23 0.03 0.01 -0.27 -0.04 0.95 0.67 1x3lA1 ILE 54 H 0.08 0.81 0.28 -0.55 8.25 8.87 1x3lA1 ILE 54 HA 0.03 0.16 1.04 -0.75 4.18 4.66 1x3lA1 ILE 54 HB 0.00 0.03 0.17 -0.04 1.89 2.05 1x3lA1 ILE 54 HG12 0.06 -0.00 0.01 -0.04 1.49 1.52 1x3lA1 ILE 54 HG13 0.06 -0.07 -0.39 -0.04 1.21 0.77 1x3lA1 ILE 54 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.68 1x3lA1 ILE 54 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 1x3lA1 ALA 55 H -0.02 0.79 0.40 -0.55 8.40 9.02 1x3lA1 ALA 55 HA -0.08 0.21 1.16 -0.75 4.34 4.88 1x3lA1 ALA 55 HB3 -0.02 -0.04 0.07 -0.04 1.41 1.37 1x3lA1 LEU 56 H -0.12 0.80 0.39 -0.55 8.37 8.89 1x3lA1 LEU 56 HA -0.09 0.26 0.92 -0.75 4.35 4.67 1x3lA1 LEU 56 HB2 -0.18 -0.04 0.00 -0.04 1.64 1.38 1x3lA1 LEU 56 HB3 -0.57 0.08 -0.10 -0.04 1.64 1.00 1x3lA1 LEU 56 HG -0.23 0.04 0.20 -0.04 1.64 1.61 1x3lA1 LEU 56 HD13 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1x3lA1 LEU 56 HD23 -0.80 -0.00 -0.25 -0.04 0.89 -0.19 1x3lA1 GLY 57 H -0.07 0.61 0.27 -0.55 8.43 8.69 1x3lA1 GLY 57 HA2 -0.08 0.05 0.12 -0.51 4.01 3.58 1x3lA1 GLY 57 HA3 -0.06 0.02 0.76 -0.51 4.01 4.22 1x3lA1 LYS 58 H -0.12 0.59 0.20 -0.55 8.42 8.54 1x3lA1 LYS 58 HA -0.25 -0.01 0.50 -0.75 4.32 3.81 1x3lA1 LYS 58 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 1x3lA1 LYS 58 HB3 0.02 0.06 0.08 -0.04 1.79 1.92 1x3lA1 LYS 58 HG2 -0.51 -0.02 0.05 -0.04 1.46 0.94 1x3lA1 LYS 58 HG3 -0.30 0.17 0.06 -0.04 1.46 1.34 1x3lA1 LYS 58 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.47 1x3lA1 LYS 58 HD3 -0.04 0.06 -0.01 -0.04 1.68 1.64 1x3lA1 LYS 58 HE2 -0.40 0.04 -0.03 -0.04 2.99 2.56 1x3lA1 LYS 58 HE3 -0.47 -0.08 -0.12 -0.04 2.99 2.28 1x3lA1 ALA 59 H -0.01 0.03 -0.34 -0.55 8.40 7.53 1x3lA1 ALA 59 HA 0.07 0.27 0.84 -0.75 4.34 4.76 1x3lA1 ALA 59 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1x3lA1 ALA 60 H -0.01 0.44 -0.51 -0.55 8.40 7.77 1x3lA1 ALA 60 HA -0.02 0.04 0.14 -0.75 4.34 3.76 1x3lA1 ALA 60 HB3 -0.02 0.01 -0.25 -0.04 1.41 1.10 1x3lA1 CYS 61 H 0.03 0.18 -0.29 -0.55 8.50 7.87 1x3lA1 CYS 61 HA 0.02 0.07 0.34 -0.75 4.58 4.26 1x3lA1 CYS 61 HB2 0.04 -0.04 0.03 -0.04 2.97 2.97 1x3lA1 CYS 61 HB3 0.03 0.08 -0.02 -0.04 2.97 3.01 1x3lA1 GLU 62 H 0.04 0.08 -0.27 -0.55 8.60 7.91 1x3lA1 GLU 62 HA 0.07 0.10 0.41 -0.75 4.29 4.12 1x3lA1 GLU 62 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 1x3lA1 GLU 62 HB3 0.10 -0.09 -0.03 -0.04 1.99 1.93 1x3lA1 GLU 62 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 1x3lA1 GLU 62 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1x3lA1 MET 63 H 0.03 0.63 -0.19 -0.55 8.47 8.39 1x3lA1 MET 63 HA -0.01 0.09 0.29 -0.75 4.52 4.13 1x3lA1 MET 63 HB2 -0.01 0.06 -0.01 -0.04 2.15 2.14 1x3lA1 MET 63 HB3 -0.03 0.00 -0.09 -0.04 2.03 1.86 1x3lA1 MET 63 HG2 -0.01 0.10 -0.10 -0.04 2.63 2.58 1x3lA1 MET 63 HG3 0.02 -0.04 -0.09 -0.04 2.56 2.41 1x3lA1 MET 63 HE3 0.00 0.03 -0.13 -0.04 2.10 1.96 1x3lA1 ALA 64 H 0.00 0.56 -0.21 -0.55 8.40 8.21 1x3lA1 ALA 64 HA -0.05 0.00 0.31 -0.75 4.34 3.85 1x3lA1 ALA 64 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1x3lA1 ARG 65 H 0.05 0.57 -0.28 -0.55 8.46 8.24 1x3lA1 ARG 65 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 1x3lA1 ARG 65 HB2 0.05 0.11 0.10 -0.04 1.90 2.12 1x3lA1 ARG 65 HB3 0.18 0.10 0.11 -0.04 1.80 2.15 1x3lA1 ARG 65 HG2 0.12 0.00 -0.13 -0.04 1.67 1.62 1x3lA1 ARG 65 HG3 0.04 -0.05 0.04 -0.04 1.67 1.65 1x3lA1 ARG 65 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1x3lA1 ARG 65 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1x3lA1 ALA 66 H 0.06 0.38 -0.32 -0.55 8.40 7.98 1x3lA1 ALA 66 HA -0.16 0.03 0.39 -0.75 4.34 3.84 1x3lA1 ALA 66 HB3 -0.38 0.03 0.11 -0.04 1.41 1.12 1x3lA1 ILE 67 H -0.14 0.35 -0.19 -0.55 8.25 7.71 1x3lA1 ILE 67 HA -0.29 0.07 0.34 -0.75 4.18 3.54 1x3lA1 ILE 67 HB -0.20 0.08 0.07 -0.04 1.89 1.80 1x3lA1 ILE 67 HG12 -0.29 0.13 -0.01 -0.04 1.49 1.28 1x3lA1 ILE 67 HG13 -0.49 -0.07 -0.09 -0.04 1.21 0.52 1x3lA1 ILE 67 HG23 -0.42 -0.00 -0.23 -0.04 0.93 0.23 1x3lA1 ILE 67 HD13 -0.88 0.00 -0.12 -0.04 0.88 -0.16 1x3lA1 GLU 68 H -0.06 0.47 -0.16 -0.55 8.60 8.30 1x3lA1 GLU 68 HA -0.05 0.20 0.46 -0.75 4.29 4.15 1x3lA1 GLU 68 HB2 -0.00 0.11 0.10 -0.04 2.09 2.25 1x3lA1 GLU 68 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.94 1x3lA1 GLU 68 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 1x3lA1 GLU 68 HG3 -0.02 0.22 -0.01 -0.04 2.34 2.48 1x3lA1 ASP 69 H -0.02 0.35 -0.43 -0.55 8.40 7.75 1x3lA1 ASP 69 HA 0.01 0.03 0.52 -0.75 4.63 4.44 1x3lA1 ASP 69 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 1x3lA1 ASP 69 HB3 0.05 -0.07 0.09 -0.04 2.70 2.73 1x3lA1 ILE 70 H -0.07 0.31 -0.36 -0.55 8.25 7.58 1x3lA1 ILE 70 HA -0.03 0.19 0.97 -0.75 4.18 4.55 1x3lA1 ILE 70 HB -0.05 -0.08 0.09 -0.04 1.89 1.81 1x3lA1 ILE 70 HG12 -0.14 0.17 0.07 -0.04 1.49 1.54 1x3lA1 ILE 70 HG13 -0.11 -0.01 -0.29 -0.04 1.21 0.76 1x3lA1 ILE 70 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 1x3lA1 ILE 70 HD13 -0.14 -0.04 -0.17 -0.04 0.88 0.49 1x3lA1 LEU 71 H -0.06 0.36 -0.01 -0.55 8.37 8.11 1x3lA1 LEU 71 HA -0.02 0.09 0.66 -0.75 4.35 4.33 1x3lA1 LEU 71 HB2 -0.08 0.06 -0.12 -0.04 1.64 1.46 1x3lA1 LEU 71 HB3 0.00 -0.02 -0.13 -0.04 1.64 1.44 1x3lA1 LEU 71 HG -0.04 0.02 -0.58 -0.04 1.64 0.99 1x3lA1 LEU 71 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 1x3lA1 LEU 71 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1x3lA1 ASP 72 H -0.02 0.15 0.07 -0.55 8.40 8.06 1x3lA1 ASP 72 HA -0.02 0.11 0.62 -0.75 4.63 4.57 1x3lA1 ASP 72 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.78 1x3lA1 ASP 72 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 1x3lA1 VAL 73 H -0.03 0.17 0.14 -0.55 8.24 7.96 1x3lA1 VAL 73 HA -0.07 0.20 0.86 -0.75 4.13 4.37 1x3lA1 VAL 73 HB -0.02 -0.09 0.01 -0.04 2.12 1.97 1x3lA1 VAL 73 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.66 1x3lA1 VAL 73 HG23 -0.04 0.05 -0.29 -0.04 0.95 0.63 1x3lA1 GLU 74 H -0.24 0.44 0.36 -0.55 8.60 8.62 1x3lA1 GLU 74 HA -0.10 0.02 0.43 -0.75 4.29 3.89 1x3lA1 GLU 74 HB2 -0.32 -0.09 0.17 -0.04 2.09 1.81 1x3lA1 GLU 74 HB3 -0.87 0.05 0.13 -0.04 1.99 1.25 1x3lA1 GLU 74 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.13 1x3lA1 GLU 74 HG3 0.03 0.02 -0.21 -0.04 2.34 2.13 1x3lA1 ASP 75 H -0.10 0.28 0.13 -0.55 8.40 8.17 1x3lA1 ASP 75 HA 0.06 0.31 0.45 -0.75 4.63 4.70 1x3lA1 ASP 75 HB2 0.13 0.23 -0.06 -0.04 2.71 2.97 1x3lA1 ASP 75 HB3 0.34 -0.07 -0.10 -0.04 2.70 2.83 1x3lA1 GLY 76 H 0.09 0.32 0.35 -0.55 8.43 8.65 1x3lA1 GLY 76 HA2 0.13 0.05 0.47 -0.51 4.01 4.15 1x3lA1 GLY 76 HA3 0.10 0.07 0.67 -0.51 4.01 4.34 1x3lA1 VAL 77 H 0.06 0.63 0.45 -0.55 8.24 8.83 1x3lA1 VAL 77 HA 0.05 0.26 0.86 -0.75 4.13 4.54 1x3lA1 VAL 77 HB 0.06 0.03 -0.16 -0.04 2.12 2.00 1x3lA1 VAL 77 HG13 0.10 0.00 -0.06 -0.04 0.97 0.96 1x3lA1 VAL 77 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1x3lA1 ALA 78 H 0.03 0.69 0.28 -0.55 8.40 8.86 1x3lA1 ALA 78 HA 0.00 0.16 0.94 -0.75 4.34 4.69 1x3lA1 ALA 78 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1x3lA1 VAL 79 H -0.00 0.77 0.26 -0.55 8.24 8.72 1x3lA1 VAL 79 HA 0.01 0.35 1.06 -0.75 4.13 4.80 1x3lA1 VAL 79 HB 0.10 -0.10 0.18 -0.04 2.12 2.26 1x3lA1 VAL 79 HG13 0.05 0.03 -0.04 -0.04 0.97 0.96 1x3lA1 VAL 79 HG23 0.19 0.01 -0.09 -0.04 0.95 1.02 1x3lA1 THR 80 H -0.05 0.67 0.37 -0.55 8.28 8.71 1x3lA1 THR 80 HA -0.12 0.11 0.76 -0.75 4.39 4.38 1x3lA1 THR 80 HB -0.02 -0.07 -0.24 -0.04 4.32 3.94 1x3lA1 THR 80 HG23 0.02 0.10 -0.26 -0.04 1.22 1.04 1x3lA1 LYS 81 H -0.43 0.10 0.09 -0.55 8.42 7.63 1x3lA1 LYS 81 HA -0.32 0.25 0.50 -0.75 4.32 3.99 1x3lA1 LYS 81 HB2 -1.41 -0.01 0.08 -0.04 1.87 0.48 1x3lA1 LYS 81 HB3 -0.33 0.11 0.08 -0.04 1.79 1.61 1x3lA1 LYS 81 HG2 -0.28 0.06 -0.02 -0.04 1.46 1.18 1x3lA1 LYS 81 HG3 -0.53 -0.08 -0.01 -0.04 1.46 0.80 1x3lA1 LYS 81 HD2 -0.64 -0.06 -0.02 -0.04 1.69 0.92 1x3lA1 LYS 81 HD3 -0.77 -0.01 0.02 -0.04 1.68 0.88 1x3lA1 LYS 81 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1x3lA1 LYS 81 HE3 -0.12 0.07 0.02 -0.04 2.99 2.92 1x3lA1 TYR 82 H -0.12 0.21 0.18 -0.55 8.29 8.01 1x3lA1 TYR 82 HA 0.06 0.01 0.47 -0.75 4.56 4.35 1x3lA1 TYR 82 HB2 0.06 0.01 0.15 -0.04 3.06 3.25 1x3lA1 TYR 82 HB3 0.06 0.04 0.02 -0.04 2.98 3.05 1x3lA1 TYR 82 HD2 0.03 -0.01 0.01 -0.04 7.15 7.15 1x3lA1 TYR 82 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 1x3lA1 GLY 83 H 0.20 0.12 0.18 -0.55 8.43 8.38 1x3lA1 GLY 83 HA2 0.11 0.03 0.37 -0.51 4.01 4.01 1x3lA1 GLY 83 HA3 0.17 0.22 0.72 -0.51 4.01 4.61 1x3lA1 TYR 84 H 0.44 0.43 -0.47 -0.55 8.29 8.15 1x3lA1 TYR 84 HA 0.01 0.11 0.44 -0.75 4.56 4.36 1x3lA1 TYR 84 HB2 -0.02 0.09 0.02 -0.04 3.06 3.11 1x3lA1 TYR 84 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 1x3lA1 TYR 84 HD2 -0.00 0.15 -0.15 -0.04 7.15 7.10 1x3lA1 TYR 84 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1x3lA1 GLY 85 H 0.12 -0.13 -0.54 -0.55 8.43 7.34 1x3lA1 GLY 85 HA2 0.06 -0.00 0.13 -0.51 4.01 3.69 1x3lA1 GLY 85 HA3 0.05 -0.07 0.21 -0.51 4.01 3.70 1x3lA1 LYS 86 H 0.02 0.02 -0.02 -0.55 8.42 7.88 1x3lA1 LYS 86 HA 0.00 -0.07 0.39 -0.75 4.32 3.88 1x3lA1 LYS 86 HB2 0.02 0.25 0.04 -0.04 1.87 2.14 1x3lA1 LYS 86 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1x3lA1 LYS 86 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1x3lA1 LYS 86 HG3 -0.00 -0.03 -0.22 -0.04 1.46 1.16 1x3lA1 LYS 86 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1x3lA1 LYS 86 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1x3lA1 LYS 86 HE2 0.02 0.18 -0.02 -0.04 2.99 3.13 1x3lA1 LYS 86 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 1x3lA1 GLU 87 H 0.01 0.02 0.07 -0.55 8.60 8.15 1x3lA1 GLU 87 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1x3lA1 GLU 87 HB2 0.01 0.12 0.03 -0.04 2.09 2.21 1x3lA1 GLU 87 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1x3lA1 GLU 87 HG2 0.00 -0.11 0.09 -0.04 2.34 2.28 1x3lA1 GLU 87 HG3 -0.00 0.05 -0.12 -0.04 2.34 2.23 1x3lA1 LEU 88 H 0.01 0.19 0.17 -0.55 8.37 8.20 1x3lA1 LEU 88 HA 0.01 0.19 0.84 -0.75 4.35 4.63 1x3lA1 LEU 88 HB2 0.02 0.32 0.06 -0.04 1.64 1.99 1x3lA1 LEU 88 HB3 0.01 -0.18 0.05 -0.04 1.64 1.47 1x3lA1 LEU 88 HG 0.02 0.12 -0.30 -0.04 1.64 1.43 1x3lA1 LEU 88 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1x3lA1 LEU 88 HD23 0.01 0.05 -0.07 -0.04 0.89 0.85 1x3lA1 LYS 89 H 0.01 0.14 0.11 -0.55 8.42 8.13 1x3lA1 LYS 89 HA 0.00 0.13 0.50 -0.75 4.32 4.20 1x3lA1 LYS 89 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1x3lA1 LYS 89 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 1x3lA1 LYS 89 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1x3lA1 LYS 89 HG3 0.00 -0.06 0.01 -0.04 1.46 1.38 1x3lA1 LYS 89 HD2 0.00 0.05 -0.01 -0.04 1.69 1.68 1x3lA1 LYS 89 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1x3lA1 LYS 89 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1x3lA1 LYS 89 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x3lA1 ARG 90 H 0.01 0.01 0.01 -0.55 8.46 7.93 1x3lA1 ARG 90 HA 0.01 0.26 0.86 -0.75 4.34 4.71 1x3lA1 ARG 90 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.80 1x3lA1 ARG 90 HB3 0.01 0.12 0.10 -0.04 1.80 1.99 1x3lA1 ARG 90 HG2 0.00 0.12 -0.29 -0.04 1.67 1.46 1x3lA1 ARG 90 HG3 -0.00 -0.10 -0.16 -0.04 1.67 1.36 1x3lA1 ARG 90 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.07 1x3lA1 ARG 90 HD3 -0.02 0.20 0.05 -0.04 3.22 3.41 1x3lA1 ILE 91 H 0.02 0.02 -0.21 -0.55 8.25 7.52 1x3lA1 ILE 91 HA 0.04 0.21 0.84 -0.75 4.18 4.52 1x3lA1 ILE 91 HB 0.02 -0.06 -0.09 -0.04 1.89 1.71 1x3lA1 ILE 91 HG12 0.03 0.07 -0.33 -0.04 1.49 1.22 1x3lA1 ILE 91 HG13 0.01 -0.15 -0.38 -0.04 1.21 0.65 1x3lA1 ILE 91 HG23 0.03 0.02 -0.51 -0.04 0.93 0.43 1x3lA1 ILE 91 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 1x3lA1 LYS 92 H 0.04 0.50 0.20 -0.55 8.42 8.60 1x3lA1 LYS 92 HA 0.03 0.04 0.47 -0.75 4.32 4.11 1x3lA1 LYS 92 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1x3lA1 LYS 92 HB3 0.04 0.04 0.22 -0.04 1.79 2.04 1x3lA1 LYS 92 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 1x3lA1 LYS 92 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1x3lA1 LYS 92 HD2 0.03 0.03 0.01 -0.04 1.69 1.71 1x3lA1 LYS 92 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1x3lA1 LYS 92 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1x3lA1 LYS 92 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1x3lA1 VAL 93 H 0.03 0.15 0.19 -0.55 8.24 8.06 1x3lA1 VAL 93 HA 0.03 0.25 1.10 -0.75 4.13 4.75 1x3lA1 VAL 93 HB 0.03 -0.09 0.05 -0.04 2.12 2.07 1x3lA1 VAL 93 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 1x3lA1 VAL 93 HG23 0.02 0.08 -0.13 -0.04 0.95 0.88 1x3lA1 ILE 94 H 0.02 0.79 0.36 -0.55 8.25 8.87 1x3lA1 ILE 94 HA 0.03 0.13 0.93 -0.75 4.18 4.51 1x3lA1 ILE 94 HB 0.03 0.00 0.05 -0.04 1.89 1.93 1x3lA1 ILE 94 HG12 0.03 0.04 -0.11 -0.04 1.49 1.41 1x3lA1 ILE 94 HG13 0.03 -0.06 -0.54 -0.04 1.21 0.61 1x3lA1 ILE 94 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1x3lA1 ILE 94 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.71 1x3lA1 GLU 95 H 0.02 0.16 0.14 -0.55 8.60 8.37 1x3lA1 GLU 95 HA -0.15 0.42 0.85 -0.75 4.29 4.66 1x3lA1 GLU 95 HB2 0.10 -0.04 0.10 -0.04 2.09 2.20 1x3lA1 GLU 95 HB3 -0.17 -0.04 -0.24 -0.04 1.99 1.50 1x3lA1 GLU 95 HG2 0.02 0.12 -0.22 -0.04 2.34 2.22 1x3lA1 GLU 95 HG3 0.06 0.02 -0.09 -0.04 2.34 2.29 1x3lA1 ALA 96 H -0.35 0.68 0.23 -0.55 8.40 8.41 1x3lA1 ALA 96 HA -0.31 0.10 0.93 -0.75 4.34 4.31 1x3lA1 ALA 96 HB3 -0.08 -0.01 -0.14 -0.04 1.41 1.14 1x3lA1 GLY 97 H -0.01 -0.09 0.15 -0.55 8.43 7.93 1x3lA1 GLY 97 HA2 0.17 0.05 0.47 -0.51 4.01 4.19 1x3lA1 GLY 97 HA3 0.10 0.12 0.34 -0.51 4.01 4.06 1x3lA1 HIS 98 H 0.12 0.29 0.17 -0.55 8.41 8.45 1x3lA1 HIS 98 HA -0.01 0.00 0.21 -0.75 4.63 4.08 1x3lA1 HIS 98 HB2 -0.07 0.15 -0.20 -0.04 3.26 3.11 1x3lA1 HIS 98 HB3 -0.08 -0.01 -0.06 -0.04 3.20 3.01 1x3lA1 HIS 98 HD2 -0.03 0.04 0.16 -0.04 6.97 7.10 1x3lA1 HIS 98 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1x3lA1 PRO 99 HA -1.00 0.00 0.31 -0.51 4.44 3.24 1x3lA1 PRO 99 HB2 -0.23 0.05 0.08 -0.04 2.28 2.15 1x3lA1 PRO 99 HB3 -0.43 -0.00 0.12 -0.04 2.02 1.67 1x3lA1 PRO 99 HG2 -0.10 0.06 -0.03 -0.04 2.03 1.92 1x3lA1 PRO 99 HG3 -0.08 0.06 0.08 -0.04 2.03 2.04 1x3lA1 PRO 99 HD2 -0.02 0.14 0.33 -0.04 3.68 4.09 1x3lA1 PRO 99 HD3 -0.03 0.10 0.26 -0.04 3.65 3.94 1x3lA1 ILE 100 H -0.05 0.13 -0.18 -0.55 8.25 7.60 1x3lA1 ILE 100 HA -0.04 0.26 0.91 -0.75 4.18 4.56 1x3lA1 ILE 100 HB 0.00 -0.06 0.03 -0.04 1.89 1.82 1x3lA1 ILE 100 HG12 -0.03 0.08 -0.11 -0.04 1.49 1.39 1x3lA1 ILE 100 HG13 -0.04 -0.11 -0.19 -0.04 1.21 0.83 1x3lA1 ILE 100 HG23 -0.00 0.06 -0.10 -0.04 0.93 0.85 1x3lA1 ILE 100 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1x3lA1 PRO 101 HA 0.02 0.13 0.43 -0.51 4.44 4.50 1x3lA1 PRO 101 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 1x3lA1 PRO 101 HB3 0.00 0.22 0.17 -0.04 2.02 2.38 1x3lA1 PRO 101 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1x3lA1 PRO 101 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1x3lA1 PRO 101 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1x3lA1 PRO 101 HD3 -0.02 0.18 0.14 -0.04 3.65 3.91 1x3lA1 ASP 102 H 0.03 0.06 0.30 -0.55 8.40 8.23 1x3lA1 ASP 102 HA 0.02 0.28 0.80 -0.75 4.63 4.98 1x3lA1 ASP 102 HB2 0.06 -0.06 0.26 -0.04 2.71 2.93 1x3lA1 ASP 102 HB3 0.08 0.19 0.00 -0.04 2.70 2.92 1x3lA1 GLU 103 H 0.03 0.24 0.21 -0.55 8.60 8.53 1x3lA1 GLU 103 HA 0.00 0.10 0.46 -0.75 4.29 4.10 1x3lA1 GLU 103 HB2 0.03 0.02 0.16 -0.04 2.09 2.25 1x3lA1 GLU 103 HB3 0.01 0.08 0.11 -0.04 1.99 2.14 1x3lA1 GLU 103 HG2 0.01 -0.02 0.13 -0.04 2.34 2.42 1x3lA1 GLU 103 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 1x3lA1 LYS 104 H 0.06 0.05 -0.17 -0.55 8.42 7.81 1x3lA1 LYS 104 HA 0.02 0.13 0.53 -0.75 4.32 4.25 1x3lA1 LYS 104 HB2 0.06 -0.18 0.20 -0.04 1.87 1.90 1x3lA1 LYS 104 HB3 0.02 0.17 0.02 -0.04 1.79 1.95 1x3lA1 LYS 104 HG2 0.12 -0.13 0.09 -0.04 1.46 1.50 1x3lA1 LYS 104 HG3 0.22 0.15 0.14 -0.04 1.46 1.92 1x3lA1 LYS 104 HD2 0.07 0.06 0.07 -0.04 1.69 1.85 1x3lA1 LYS 104 HD3 0.05 -0.04 0.02 -0.04 1.68 1.67 1x3lA1 LYS 104 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 1x3lA1 LYS 104 HE3 0.06 -0.06 0.01 -0.04 2.99 2.97 1x3lA1 SER 105 H 0.00 0.11 -0.14 -0.55 8.46 7.89 1x3lA1 SER 105 HA -0.01 0.34 0.48 -0.75 4.49 4.54 1x3lA1 SER 105 HB2 -0.02 0.09 0.18 -0.04 3.95 4.17 1x3lA1 SER 105 HB3 -0.02 0.03 -0.12 -0.04 3.93 3.78 1x3lA1 ILE 106 H -0.03 0.17 -0.13 -0.55 8.25 7.70 1x3lA1 ILE 106 HA -0.12 0.44 0.64 -0.75 4.18 4.38 1x3lA1 ILE 106 HB -0.03 0.05 0.22 -0.04 1.89 2.08 1x3lA1 ILE 106 HG12 -0.07 0.14 0.11 -0.04 1.49 1.63 1x3lA1 ILE 106 HG13 -0.04 -0.02 0.05 -0.04 1.21 1.16 1x3lA1 ILE 106 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1x3lA1 ILE 106 HD13 -0.03 -0.03 0.04 -0.04 0.88 0.81 1x3lA1 LEU 107 H -0.02 0.44 -0.07 -0.55 8.37 8.16 1x3lA1 LEU 107 HA -0.02 0.02 0.39 -0.75 4.35 3.98 1x3lA1 LEU 107 HB2 0.00 0.00 0.15 -0.04 1.64 1.75 1x3lA1 LEU 107 HB3 0.00 0.08 0.21 -0.04 1.64 1.89 1x3lA1 LEU 107 HG 0.01 0.02 -0.19 -0.04 1.64 1.44 1x3lA1 LEU 107 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 1x3lA1 LEU 107 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1x3lA1 GLY 108 H -0.02 0.54 -0.29 -0.55 8.43 8.11 1x3lA1 GLY 108 HA2 0.05 0.00 0.39 -0.51 4.01 3.93 1x3lA1 GLY 108 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 1x3lA1 ALA 109 H -0.24 0.53 -0.07 -0.55 8.40 8.08 1x3lA1 ALA 109 HA -0.84 0.01 0.34 -0.75 4.34 3.09 1x3lA1 ALA 109 HB3 -0.53 0.01 -0.09 -0.04 1.41 0.75 1x3lA1 LYS 110 H -0.11 0.71 -0.13 -0.55 8.42 8.34 1x3lA1 LYS 110 HA -0.06 0.02 0.38 -0.75 4.32 3.91 1x3lA1 LYS 110 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 1x3lA1 LYS 110 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 1x3lA1 LYS 110 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1x3lA1 LYS 110 HG3 -0.07 0.13 0.03 -0.04 1.46 1.51 1x3lA1 LYS 110 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 1x3lA1 LYS 110 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1x3lA1 LYS 110 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1x3lA1 LYS 110 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.85 1x3lA1 GLU 111 H -0.01 0.54 -0.25 -0.55 8.60 8.34 1x3lA1 GLU 111 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1x3lA1 GLU 111 HB2 0.05 0.19 0.18 -0.04 2.09 2.48 1x3lA1 GLU 111 HB3 0.05 -0.07 -0.03 -0.04 1.99 1.90 1x3lA1 GLU 111 HG2 0.01 0.15 0.08 -0.04 2.34 2.55 1x3lA1 GLU 111 HG3 0.03 -0.08 -0.04 -0.04 2.34 2.20 1x3lA1 ALA 112 H 0.08 0.48 -0.24 -0.55 8.40 8.18 1x3lA1 ALA 112 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 1x3lA1 ALA 112 HB3 0.32 0.03 0.05 -0.04 1.41 1.77 1x3lA1 LEU 113 H 0.01 0.53 -0.12 -0.55 8.37 8.25 1x3lA1 LEU 113 HA 0.01 0.07 0.37 -0.75 4.35 4.05 1x3lA1 LEU 113 HB2 -0.02 0.06 0.08 -0.04 1.64 1.73 1x3lA1 LEU 113 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 1x3lA1 LEU 113 HG -0.05 0.14 -0.06 -0.04 1.64 1.63 1x3lA1 LEU 113 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1x3lA1 LEU 113 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1x3lA1 SER 114 H -0.00 0.51 -0.25 -0.55 8.46 8.17 1x3lA1 SER 114 HA -0.02 0.01 0.38 -0.75 4.49 4.11 1x3lA1 SER 114 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1x3lA1 SER 114 HB3 -0.00 0.20 0.17 -0.04 3.93 4.26 1x3lA1 ILE 115 H -0.02 0.44 -0.25 -0.55 8.25 7.87 1x3lA1 ILE 115 HA -0.14 0.00 0.40 -0.75 4.18 3.68 1x3lA1 ILE 115 HB -0.02 0.17 0.12 -0.04 1.89 2.12 1x3lA1 ILE 115 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.36 1x3lA1 ILE 115 HG13 0.01 0.20 0.06 -0.04 1.21 1.44 1x3lA1 ILE 115 HG23 -0.16 -0.02 -0.18 -0.04 0.93 0.53 1x3lA1 ILE 115 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.77 1x3lA1 LEU 116 H -0.05 0.48 -0.18 -0.55 8.37 8.07 1x3lA1 LEU 116 HA -0.11 -0.04 0.43 -0.75 4.35 3.87 1x3lA1 LEU 116 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 1x3lA1 LEU 116 HB3 -0.03 0.19 -0.03 -0.04 1.64 1.74 1x3lA1 LEU 116 HG 0.00 0.09 -0.04 -0.04 1.64 1.65 1x3lA1 LEU 116 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.73 1x3lA1 LEU 116 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.64 1x3lA1 ASN 117 H -0.06 0.33 -0.40 -0.55 8.53 7.86 1x3lA1 ASN 117 HA -0.03 0.08 0.52 -0.75 4.76 4.57 1x3lA1 ASN 117 HB2 -0.03 0.01 0.09 -0.04 2.88 2.92 1x3lA1 ASN 117 HB3 -0.04 0.11 0.14 -0.04 2.79 2.97 1x3lA1 ASN 117 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.86 1x3lA1 ASN 117 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 1x3lA1 ARG 118 H -0.12 0.26 -0.24 -0.55 8.46 7.81 1x3lA1 ARG 118 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1x3lA1 ARG 118 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 1x3lA1 ARG 118 HB3 -0.21 0.10 0.12 -0.04 1.80 1.77 1x3lA1 ARG 118 HG2 -0.03 -0.03 -0.23 -0.04 1.67 1.34 1x3lA1 ARG 118 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1x3lA1 ARG 118 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1x3lA1 ARG 118 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1x3lA1 ALA 119 H -0.26 0.35 -0.12 -0.55 8.40 7.82 1x3lA1 ALA 119 HA -0.07 -0.09 0.43 -0.75 4.34 3.85 1x3lA1 ALA 119 HB3 -0.19 0.01 0.00 -0.04 1.41 1.19 1x3lA1 ARG 120 H 0.09 -0.01 0.19 -0.55 8.46 8.17 1x3lA1 ARG 120 HA 0.01 0.31 0.74 -0.75 4.34 4.65 1x3lA1 ARG 120 HB2 0.05 -0.10 0.11 -0.04 1.90 1.92 1x3lA1 ARG 120 HB3 0.03 -0.07 0.15 -0.04 1.80 1.87 1x3lA1 ARG 120 HG2 0.05 0.14 0.03 -0.04 1.67 1.85 1x3lA1 ARG 120 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 1x3lA1 ARG 120 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1x3lA1 ARG 120 HD3 0.02 -0.08 0.05 -0.04 3.22 3.16 1x3lA1 GLU 121 H 0.02 0.17 0.11 -0.55 8.60 8.36 1x3lA1 GLU 121 HA 0.02 0.30 -0.07 -0.75 4.29 3.79 1x3lA1 GLU 121 HB2 0.02 -0.09 0.08 -0.04 2.09 2.05 1x3lA1 GLU 121 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 1x3lA1 GLU 121 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 1x3lA1 GLU 121 HG3 0.01 0.28 0.11 -0.04 2.34 2.69 1x3lA1 ASN 122 H 0.04 -0.08 -0.56 -0.55 8.53 7.38 1x3lA1 ASN 122 HA 0.03 0.25 0.90 -0.75 4.76 5.19 1x3lA1 ASN 122 HB2 0.03 0.16 0.18 -0.04 2.88 3.20 1x3lA1 ASN 122 HB3 0.03 -0.05 0.00 -0.04 2.79 2.73 1x3lA1 ASN 122 HD21 0.03 -0.12 0.06 -0.04 7.03 6.97 1x3lA1 ASN 122 HD22 0.03 0.51 0.26 -0.04 7.74 8.50 1x3lA1 ASP 123 H 0.06 0.50 -0.11 -0.55 8.40 8.31 1x3lA1 ASP 123 HA 0.06 0.10 0.86 -0.75 4.63 4.89 1x3lA1 ASP 123 HB2 0.15 0.06 0.07 -0.04 2.71 2.94 1x3lA1 ASP 123 HB3 0.22 0.14 0.08 -0.04 2.70 3.10 1x3lA1 ILE 124 H 0.04 0.64 0.36 -0.55 8.25 8.75 1x3lA1 ILE 124 HA -0.05 0.27 1.00 -0.75 4.18 4.65 1x3lA1 ILE 124 HB -0.04 -0.03 0.13 -0.04 1.89 1.90 1x3lA1 ILE 124 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.36 1x3lA1 ILE 124 HG13 -0.01 -0.04 -0.17 -0.04 1.21 0.95 1x3lA1 ILE 124 HG23 -0.40 -0.01 -0.19 -0.04 0.93 0.29 1x3lA1 ILE 124 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 1x3lA1 VAL 125 H -0.10 0.83 0.33 -0.55 8.24 8.75 1x3lA1 VAL 125 HA 0.11 0.14 1.07 -0.75 4.13 4.70 1x3lA1 VAL 125 HB -0.01 0.01 0.04 -0.04 2.12 2.12 1x3lA1 VAL 125 HG13 0.05 -0.01 -0.32 -0.04 0.97 0.65 1x3lA1 VAL 125 HG23 0.07 0.00 -0.27 -0.04 0.95 0.71 1x3lA1 PHE 126 H 0.22 0.66 0.28 -0.55 8.34 8.96 1x3lA1 PHE 126 HA -0.02 0.28 0.79 -0.75 4.62 4.91 1x3lA1 PHE 126 HB2 -0.01 0.06 0.24 -0.04 3.15 3.39 1x3lA1 PHE 126 HB3 -0.03 -0.07 -0.06 -0.04 3.06 2.87 1x3lA1 PHE 126 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.19 1x3lA1 PHE 126 HE2 -0.10 0.00 -0.14 -0.04 7.38 7.10 1x3lA1 PHE 126 HZ -0.11 0.01 -0.15 -0.04 7.32 7.03 1x3lA1 ILE 127 H 0.09 0.67 0.33 -0.55 8.25 8.79 1x3lA1 ILE 127 HA 0.01 0.31 0.97 -0.75 4.18 4.72 1x3lA1 ILE 127 HB 0.01 -0.11 0.12 -0.04 1.89 1.88 1x3lA1 ILE 127 HG12 -0.00 0.09 -0.29 -0.04 1.49 1.25 1x3lA1 ILE 127 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.97 1x3lA1 ILE 127 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1x3lA1 ILE 127 HD13 -0.00 0.03 -0.20 -0.04 0.88 0.67 1x3lA1 LEU 128 H -0.01 0.65 0.29 -0.55 8.37 8.74 1x3lA1 LEU 128 HA 0.02 0.24 1.00 -0.75 4.35 4.86 1x3lA1 LEU 128 HB2 -0.02 -0.13 0.16 -0.04 1.64 1.60 1x3lA1 LEU 128 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 1x3lA1 LEU 128 HG 0.04 0.03 -0.27 -0.04 1.64 1.39 1x3lA1 LEU 128 HD13 -0.06 -0.01 -0.30 -0.04 0.93 0.51 1x3lA1 LEU 128 HD23 0.03 0.03 -0.22 -0.04 0.89 0.68 1x3lA1 ILE 129 H 0.00 0.84 0.42 -0.55 8.25 8.96 1x3lA1 ILE 129 HA -0.06 0.33 1.22 -0.75 4.18 4.91 1x3lA1 ILE 129 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1x3lA1 ILE 129 HG12 -0.10 0.06 -0.22 -0.04 1.49 1.19 1x3lA1 ILE 129 HG13 -0.03 0.04 -0.37 -0.04 1.21 0.81 1x3lA1 ILE 129 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1x3lA1 ILE 129 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 1x3lA1 SER 130 H -0.04 0.57 0.44 -0.55 8.46 8.89 1x3lA1 SER 130 HA -0.00 0.22 0.82 -0.75 4.49 4.78 1x3lA1 SER 130 HB2 -0.01 -0.12 0.21 -0.04 3.95 3.99 1x3lA1 SER 130 HB3 -0.00 0.18 -0.08 -0.04 3.93 3.99 1x3lA1 GLY 131 H -0.01 0.18 0.21 -0.55 8.43 8.26 1x3lA1 GLY 131 HA2 -0.00 0.01 0.51 -0.51 4.01 4.01 1x3lA1 GLY 131 HA3 -0.02 0.12 0.42 -0.51 4.01 4.02 1x3lA1 GLY 132 H 0.03 0.14 0.27 -0.55 8.43 8.32 1x3lA1 GLY 132 HA2 0.20 0.04 0.41 -0.51 4.01 4.16 1x3lA1 GLY 132 HA3 -0.27 0.17 0.61 -0.51 4.01 4.01 1x3lA1 GLY 133 H 0.00 0.24 -0.09 -0.55 8.43 8.04 1x3lA1 GLY 133 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1x3lA1 GLY 133 HA3 0.01 0.17 0.26 -0.51 4.01 3.94 1x3lA1 SER 134 H 0.07 -0.11 -0.27 -0.55 8.46 7.61 1x3lA1 SER 134 HA 0.08 0.32 0.37 -0.75 4.49 4.51 1x3lA1 SER 134 HB2 0.05 -0.11 0.04 -0.04 3.95 3.89 1x3lA1 SER 134 HB3 0.04 0.10 -0.10 -0.04 3.93 3.92 1x3lA1 ALA 135 H 0.11 0.03 -0.13 -0.55 8.40 7.86 1x3lA1 ALA 135 HA 0.03 0.14 0.52 -0.75 4.34 4.27 1x3lA1 ALA 135 HB3 0.01 0.00 -0.18 -0.04 1.41 1.21 1x3lA1 LEU 136 H 0.11 0.31 -0.08 -0.55 8.37 8.16 1x3lA1 LEU 136 HA 0.02 0.07 0.32 -0.75 4.35 4.00 1x3lA1 LEU 136 HB2 0.04 -0.00 -0.10 -0.04 1.64 1.53 1x3lA1 LEU 136 HB3 -0.00 -0.02 -0.21 -0.04 1.64 1.36 1x3lA1 LEU 136 HG 0.02 0.02 -0.07 -0.04 1.64 1.58 1x3lA1 LEU 136 HD13 -0.19 -0.03 -0.24 -0.04 0.93 0.43 1x3lA1 LEU 136 HD23 -0.13 0.01 -0.51 -0.04 0.89 0.23 1x3lA1 PHE 137 H 0.16 0.34 -0.55 -0.55 8.34 7.74 1x3lA1 PHE 137 HA -0.01 0.15 0.86 -0.75 4.62 4.86 1x3lA1 PHE 137 HB2 -0.01 -0.13 -0.13 -0.04 3.15 2.83 1x3lA1 PHE 137 HB3 -0.01 0.18 0.18 -0.04 3.06 3.37 1x3lA1 PHE 137 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.12 1x3lA1 PHE 137 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.21 1x3lA1 PHE 137 HZ -0.00 0.04 -0.09 -0.04 7.32 7.22 1x3lA1 GLU 138 H -0.18 0.32 -0.08 -0.55 8.60 8.11 1x3lA1 GLU 138 HA -0.13 0.10 0.66 -0.75 4.29 4.17 1x3lA1 GLU 138 HB2 -0.01 0.34 -0.20 -0.04 2.09 2.18 1x3lA1 GLU 138 HB3 -0.04 -0.08 -0.12 -0.04 1.99 1.71 1x3lA1 GLU 138 HG2 -0.02 -0.01 -0.08 -0.04 2.34 2.19 1x3lA1 GLU 138 HG3 -0.05 -0.06 -0.30 -0.04 2.34 1.89 1x3lA1 LEU 139 H -0.11 0.16 0.02 -0.55 8.37 7.89 1x3lA1 LEU 139 HA -0.10 0.12 0.68 -0.75 4.35 4.30 1x3lA1 LEU 139 HB2 -0.19 0.02 -0.17 -0.04 1.64 1.25 1x3lA1 LEU 139 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.42 1x3lA1 LEU 139 HG -0.07 0.15 -0.15 -0.04 1.64 1.52 1x3lA1 LEU 139 HD13 -0.07 0.00 0.05 -0.04 0.93 0.86 1x3lA1 LEU 139 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 1x3lA1 PRO 140 HA -0.06 0.23 0.62 -0.51 4.44 4.73 1x3lA1 PRO 140 HB2 -0.05 0.35 -0.01 -0.04 2.28 2.53 1x3lA1 PRO 140 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.89 1x3lA1 PRO 140 HG2 -0.03 -0.14 -0.23 -0.04 2.03 1.59 1x3lA1 PRO 140 HG3 -0.04 0.02 -0.06 -0.04 2.03 1.91 1x3lA1 PRO 140 HD2 -0.05 0.11 0.14 -0.04 3.68 3.83 1x3lA1 PRO 140 HD3 -0.06 0.09 -0.04 -0.04 3.65 3.60 1x3lA1 GLU 141 H -0.14 0.41 0.04 -0.55 8.60 8.37 1x3lA1 GLU 141 HA -0.12 0.09 0.32 -0.75 4.29 3.82 1x3lA1 GLU 141 HB2 -0.60 -0.01 -0.01 -0.04 2.09 1.43 1x3lA1 GLU 141 HB3 -0.77 -0.02 0.03 -0.04 1.99 1.19 1x3lA1 GLU 141 HG2 -0.13 -0.14 -0.68 -0.04 2.34 1.36 1x3lA1 GLU 141 HG3 -0.30 0.14 -0.22 -0.04 2.34 1.92 1x3lA1 GLU 142 H -0.09 0.14 0.09 -0.55 8.60 8.19 1x3lA1 GLU 142 HA -0.03 0.04 0.33 -0.75 4.29 3.87 1x3lA1 GLU 142 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1x3lA1 GLU 142 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1x3lA1 GLU 142 HG2 0.05 -0.01 -0.19 -0.04 2.34 2.14 1x3lA1 GLU 142 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 1x3lA1 GLY 143 H -0.02 0.14 0.11 -0.55 8.43 8.11 1x3lA1 GLY 143 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1x3lA1 GLY 143 HA3 -0.01 0.10 0.43 -0.51 4.01 4.02 1x3lA1 ILE 144 H -0.05 0.54 -0.66 -0.55 8.25 7.54 1x3lA1 ILE 144 HA -0.03 -0.02 0.74 -0.75 4.18 4.12 1x3lA1 ILE 144 HB -0.07 0.14 -0.02 -0.04 1.89 1.89 1x3lA1 ILE 144 HG12 -0.01 -0.15 -0.37 -0.04 1.49 0.92 1x3lA1 ILE 144 HG13 -0.05 0.21 -0.30 -0.04 1.21 1.02 1x3lA1 ILE 144 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1x3lA1 ILE 144 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.71 1x3lA1 SER 145 H -0.02 0.07 0.18 -0.55 8.46 8.14 1x3lA1 SER 145 HA -0.02 0.28 0.70 -0.75 4.49 4.69 1x3lA1 SER 145 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.03 1x3lA1 SER 145 HB3 -0.02 0.17 0.07 -0.04 3.93 4.11 1x3lA1 LEU 146 H -0.02 0.23 0.17 -0.55 8.37 8.21 1x3lA1 LEU 146 HA -0.02 0.15 0.38 -0.75 4.35 4.11 1x3lA1 LEU 146 HB2 -0.02 0.08 0.08 -0.04 1.64 1.74 1x3lA1 LEU 146 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 1x3lA1 LEU 146 HG -0.01 0.01 -0.20 -0.04 1.64 1.41 1x3lA1 LEU 146 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1x3lA1 LEU 146 HD23 -0.00 0.06 -0.29 -0.04 0.89 0.61 1x3lA1 GLU 147 H -0.01 0.06 -0.25 -0.55 8.60 7.86 1x3lA1 GLU 147 HA -0.01 0.13 0.47 -0.75 4.29 4.13 1x3lA1 GLU 147 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1x3lA1 GLU 147 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 1x3lA1 GLU 147 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1x3lA1 GLU 147 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.28 1x3lA1 ASP 148 H -0.01 0.11 -0.28 -0.55 8.40 7.66 1x3lA1 ASP 148 HA -0.02 0.08 0.48 -0.75 4.63 4.42 1x3lA1 ASP 148 HB2 -0.02 0.17 0.16 -0.04 2.71 2.98 1x3lA1 ASP 148 HB3 -0.02 0.02 0.02 -0.04 2.70 2.69 1x3lA1 LEU 149 H -0.01 0.42 -0.23 -0.55 8.37 8.01 1x3lA1 LEU 149 HA 0.00 0.05 0.38 -0.75 4.35 4.04 1x3lA1 LEU 149 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 1x3lA1 LEU 149 HB3 -0.01 0.16 0.17 -0.04 1.64 1.92 1x3lA1 LEU 149 HG -0.00 -0.01 -0.25 -0.04 1.64 1.34 1x3lA1 LEU 149 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1x3lA1 LEU 149 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 1x3lA1 LYS 150 H -0.01 0.45 -0.11 -0.55 8.42 8.20 1x3lA1 LYS 150 HA -0.00 0.02 0.36 -0.75 4.32 3.94 1x3lA1 LYS 150 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1x3lA1 LYS 150 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.74 1x3lA1 LYS 150 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 1x3lA1 LYS 150 HG3 -0.01 0.26 0.11 -0.04 1.46 1.79 1x3lA1 LYS 150 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 1x3lA1 LYS 150 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1x3lA1 LYS 150 HE2 0.00 0.08 -0.00 -0.04 2.99 3.02 1x3lA1 LYS 150 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1x3lA1 LEU 151 H -0.01 0.50 -0.16 -0.55 8.37 8.16 1x3lA1 LEU 151 HA -0.01 0.01 0.40 -0.75 4.35 4.01 1x3lA1 LEU 151 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 1x3lA1 LEU 151 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1x3lA1 LEU 151 HG -0.01 0.28 0.15 -0.04 1.64 2.02 1x3lA1 LEU 151 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1x3lA1 LEU 151 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1x3lA1 THR 152 H 0.00 0.49 -0.24 -0.55 8.28 7.98 1x3lA1 THR 152 HA 0.02 0.04 0.43 -0.75 4.39 4.12 1x3lA1 THR 152 HB 0.02 0.09 0.17 -0.04 4.32 4.57 1x3lA1 THR 152 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.09 1x3lA1 THR 153 H 0.01 0.73 0.04 -0.55 8.28 8.51 1x3lA1 THR 153 HA 0.02 -0.01 0.37 -0.75 4.39 4.02 1x3lA1 THR 153 HB 0.00 -0.07 0.02 -0.04 4.32 4.23 1x3lA1 THR 153 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1x3lA1 ASP 154 H 0.00 0.54 -0.36 -0.55 8.40 8.03 1x3lA1 ASP 154 HA -0.01 -0.01 0.50 -0.75 4.63 4.35 1x3lA1 ASP 154 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 1x3lA1 ASP 154 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 1x3lA1 LEU 155 H 0.01 0.55 -0.07 -0.55 8.37 8.31 1x3lA1 LEU 155 HA 0.00 0.02 0.46 -0.75 4.35 4.08 1x3lA1 LEU 155 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 1x3lA1 LEU 155 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1x3lA1 LEU 155 HG 0.00 0.26 0.11 -0.04 1.64 1.97 1x3lA1 LEU 155 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 1x3lA1 LEU 155 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1x3lA1 LEU 156 H 0.02 0.35 -0.40 -0.55 8.37 7.79 1x3lA1 LEU 156 HA 0.03 0.08 0.35 -0.75 4.35 4.06 1x3lA1 LEU 156 HB2 0.02 0.17 0.13 -0.04 1.64 1.91 1x3lA1 LEU 156 HB3 0.03 -0.10 -0.06 -0.04 1.64 1.46 1x3lA1 LEU 156 HG 0.06 0.25 -0.04 -0.04 1.64 1.87 1x3lA1 LEU 156 HD13 0.06 -0.05 -0.06 -0.04 0.93 0.83 1x3lA1 LEU 156 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1x3lA1 LEU 157 H -0.02 0.39 -0.13 -0.55 8.37 8.06 1x3lA1 LEU 157 HA -0.06 -0.02 0.51 -0.75 4.35 4.03 1x3lA1 LEU 157 HB2 -0.02 0.09 0.20 -0.04 1.64 1.86 1x3lA1 LEU 157 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.57 1x3lA1 LEU 157 HG -0.01 0.22 0.13 -0.04 1.64 1.93 1x3lA1 LEU 157 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.85 1x3lA1 LEU 157 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1x3lA1 LYS 158 H -0.03 0.73 0.05 -0.55 8.42 8.61 1x3lA1 LYS 158 HA -0.03 -0.03 0.36 -0.75 4.32 3.86 1x3lA1 LYS 158 HB2 -0.02 0.10 0.18 -0.04 1.87 2.09 1x3lA1 LYS 158 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.69 1x3lA1 LYS 158 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1x3lA1 LYS 158 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1x3lA1 LYS 158 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.57 1x3lA1 LYS 158 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1x3lA1 LYS 158 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1x3lA1 LYS 158 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1x3lA1 SER 159 H -0.07 0.29 -0.67 -0.55 8.46 7.46 1x3lA1 SER 159 HA -0.08 0.10 0.71 -0.75 4.49 4.46 1x3lA1 SER 159 HB2 -0.09 -0.02 0.15 -0.04 3.95 3.95 1x3lA1 SER 159 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1x3lA1 GLY 160 H -0.13 0.66 -0.37 -0.55 8.43 8.05 1x3lA1 GLY 160 HA2 -0.13 -0.05 0.39 -0.51 4.01 3.71 1x3lA1 GLY 160 HA3 -0.16 -0.03 0.38 -0.51 4.01 3.69 1x3lA1 ALA 161 H -0.17 0.17 0.13 -0.55 8.40 7.98 1x3lA1 ALA 161 HA -0.39 0.18 0.91 -0.75 4.34 4.28 1x3lA1 ALA 161 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.23 1x3lA1 LYS 162 H 0.06 0.17 0.12 -0.55 8.42 8.22 1x3lA1 LYS 162 HA -0.04 0.10 0.44 -0.75 4.32 4.06 1x3lA1 LYS 162 HB2 -0.30 -0.05 0.12 -0.04 1.87 1.60 1x3lA1 LYS 162 HB3 -0.18 -0.08 0.10 -0.04 1.79 1.58 1x3lA1 LYS 162 HG2 0.01 0.05 0.04 -0.04 1.46 1.53 1x3lA1 LYS 162 HG3 0.06 0.10 0.09 -0.04 1.46 1.66 1x3lA1 LYS 162 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1x3lA1 LYS 162 HD3 0.11 -0.04 0.03 -0.04 1.68 1.74 1x3lA1 LYS 162 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 1x3lA1 LYS 162 HE3 0.08 0.07 0.02 -0.04 2.99 3.12 1x3lA1 ILE 163 H -0.03 0.18 0.20 -0.55 8.25 8.05 1x3lA1 ILE 163 HA -0.01 0.16 0.38 -0.75 4.18 3.95 1x3lA1 ILE 163 HB 0.01 0.09 0.15 -0.04 1.89 2.09 1x3lA1 ILE 163 HG12 0.05 -0.02 -0.30 -0.04 1.49 1.17 1x3lA1 ILE 163 HG13 0.02 0.02 0.06 -0.04 1.21 1.28 1x3lA1 ILE 163 HG23 0.05 -0.00 0.08 -0.04 0.93 1.02 1x3lA1 ILE 163 HD13 0.03 0.01 -0.00 -0.04 0.88 0.87 1x3lA1 HIS 164 H -0.07 0.12 -0.17 -0.55 8.41 7.74 1x3lA1 HIS 164 HA 0.03 0.14 0.52 -0.75 4.63 4.56 1x3lA1 HIS 164 HB2 0.02 0.06 0.04 -0.04 3.26 3.34 1x3lA1 HIS 164 HB3 0.02 0.00 0.05 -0.04 3.20 3.23 1x3lA1 HIS 164 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 1x3lA1 HIS 164 HE1 0.01 0.06 -0.07 -0.04 7.75 7.71 1x3lA1 GLU 165 H -0.44 0.20 -0.34 -0.55 8.60 7.47 1x3lA1 GLU 165 HA 0.03 0.10 0.46 -0.75 4.29 4.12 1x3lA1 GLU 165 HB2 -0.05 0.17 0.03 -0.04 2.09 2.19 1x3lA1 GLU 165 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1x3lA1 GLU 165 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 1x3lA1 GLU 165 HG3 -0.77 -0.14 0.00 -0.04 2.34 1.39 1x3lA1 ILE 166 H -0.02 0.30 -0.32 -0.55 8.25 7.66 1x3lA1 ILE 166 HA 0.05 0.10 0.44 -0.75 4.18 4.02 1x3lA1 ILE 166 HB 0.01 0.10 0.07 -0.04 1.89 2.02 1x3lA1 ILE 166 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.35 1x3lA1 ILE 166 HG13 0.01 0.13 -0.23 -0.04 1.21 1.08 1x3lA1 ILE 166 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1x3lA1 ILE 166 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 1x3lA1 ASN 167 H 0.05 0.28 -0.27 -0.55 8.53 8.05 1x3lA1 ASN 167 HA 0.05 0.04 0.41 -0.75 4.76 4.51 1x3lA1 ASN 167 HB2 0.08 0.10 0.10 -0.04 2.88 3.12 1x3lA1 ASN 167 HB3 0.05 0.04 -0.00 -0.04 2.79 2.84 1x3lA1 ASN 167 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.91 1x3lA1 ASN 167 HD22 0.06 -0.00 -0.05 -0.04 7.74 7.70 1x3lA1 THR 168 H 0.08 0.28 -0.43 -0.55 8.28 7.66 1x3lA1 THR 168 HA 0.14 0.06 0.33 -0.75 4.39 4.17 1x3lA1 THR 168 HB 0.07 0.15 0.08 -0.04 4.32 4.58 1x3lA1 THR 168 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.93 1x3lA1 VAL 169 H 0.09 0.34 -0.29 -0.55 8.24 7.82 1x3lA1 VAL 169 HA 0.13 0.04 0.37 -0.75 4.13 3.92 1x3lA1 VAL 169 HB 0.09 0.06 0.08 -0.04 2.12 2.31 1x3lA1 VAL 169 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 1x3lA1 VAL 169 HG23 0.09 0.06 0.03 -0.04 0.95 1.09 1x3lA1 ARG 170 H 0.08 0.58 -0.15 -0.55 8.46 8.41 1x3lA1 ARG 170 HA 0.07 0.00 0.27 -0.75 4.34 3.93 1x3lA1 ARG 170 HB2 0.05 0.03 0.10 -0.04 1.90 2.03 1x3lA1 ARG 170 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 1x3lA1 ARG 170 HG2 0.04 -0.06 -0.02 -0.04 1.67 1.59 1x3lA1 ARG 170 HG3 0.05 0.24 0.06 -0.04 1.67 1.98 1x3lA1 ARG 170 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1x3lA1 ARG 170 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 1x3lA1 LYS 171 H 0.07 0.63 -0.29 -0.55 8.42 8.27 1x3lA1 LYS 171 HA -0.02 -0.05 0.35 -0.75 4.32 3.84 1x3lA1 LYS 171 HB2 0.01 0.08 0.07 -0.04 1.87 1.99 1x3lA1 LYS 171 HB3 -0.15 -0.00 -0.04 -0.04 1.79 1.55 1x3lA1 LYS 171 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.42 1x3lA1 LYS 171 HG3 0.02 0.14 0.10 -0.04 1.46 1.68 1x3lA1 LYS 171 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 1x3lA1 LYS 171 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1x3lA1 LYS 171 HE2 0.01 0.18 -0.08 -0.04 2.99 3.06 1x3lA1 LYS 171 HE3 0.03 -0.14 -0.07 -0.04 2.99 2.77 1x3lA1 HIS 172 H 0.18 0.35 -0.53 -0.55 8.41 7.85 1x3lA1 HIS 172 HA -0.02 0.21 0.69 -0.75 4.63 4.75 1x3lA1 HIS 172 HB2 0.05 0.09 0.08 -0.04 3.26 3.44 1x3lA1 HIS 172 HB3 0.08 -0.08 0.13 -0.04 3.20 3.29 1x3lA1 HIS 172 HD2 -1.86 -0.01 -0.06 -0.04 6.97 5.00 1x3lA1 HIS 172 HE1 -0.11 -0.10 -0.42 -0.04 7.75 7.07 1x3lA1 ILE 173 H 0.09 0.40 -0.45 -0.55 8.25 7.74 1x3lA1 ILE 173 HA 0.07 0.16 0.71 -0.75 4.18 4.37 1x3lA1 ILE 173 HB 0.02 -0.15 0.15 -0.04 1.89 1.88 1x3lA1 ILE 173 HG12 0.10 0.23 -0.02 -0.04 1.49 1.76 1x3lA1 ILE 173 HG13 0.04 0.01 -0.13 -0.04 1.21 1.08 1x3lA1 ILE 173 HG23 0.23 0.00 -0.18 -0.04 0.93 0.93 1x3lA1 ILE 173 HD13 0.06 -0.05 -0.10 -0.04 0.88 0.74 1x3lA1 SER 174 H 0.02 0.40 -0.10 -0.55 8.46 8.24 1x3lA1 SER 174 HA -0.04 0.11 0.91 -0.75 4.49 4.72 1x3lA1 SER 174 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 1x3lA1 SER 174 HB3 -0.01 0.16 0.12 -0.04 3.93 4.16 1x3lA1 LYS 175 H -0.05 0.79 0.22 -0.55 8.42 8.82 1x3lA1 LYS 175 HA -0.00 0.19 0.54 -0.75 4.32 4.29 1x3lA1 LYS 175 HB2 -0.05 -0.00 -0.01 -0.04 1.87 1.77 1x3lA1 LYS 175 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1x3lA1 LYS 175 HG2 -0.03 -0.04 -0.12 -0.04 1.46 1.24 1x3lA1 LYS 175 HG3 -0.06 0.06 -0.47 -0.04 1.46 0.95 1x3lA1 LYS 175 HD2 -0.04 -0.10 -0.06 -0.04 1.69 1.45 1x3lA1 LYS 175 HD3 -0.05 0.01 -0.11 -0.04 1.68 1.49 1x3lA1 LYS 175 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1x3lA1 LYS 175 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1x3lA1 VAL 176 H -0.02 -0.12 -0.18 -0.55 8.24 7.37 1x3lA1 VAL 176 HA 0.03 0.30 0.90 -0.75 4.13 4.61 1x3lA1 VAL 176 HB 0.23 -0.02 -0.03 -0.04 2.12 2.26 1x3lA1 VAL 176 HG13 -0.07 0.01 -0.25 -0.04 0.97 0.62 1x3lA1 VAL 176 HG23 -0.07 -0.02 -0.11 -0.04 0.95 0.71 1x3lA1 LYS 177 H 0.01 -0.07 -0.05 -0.55 8.42 7.76 1x3lA1 LYS 177 HA 0.04 0.08 0.51 -0.75 4.32 4.20 1x3lA1 LYS 177 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1x3lA1 LYS 177 HB3 0.01 0.10 0.13 -0.04 1.79 1.98 1x3lA1 LYS 177 HG2 0.06 0.17 0.03 -0.04 1.46 1.68 1x3lA1 LYS 177 HG3 0.05 -0.12 -0.01 -0.04 1.46 1.34 1x3lA1 LYS 177 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1x3lA1 LYS 177 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 1x3lA1 LYS 177 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.87 1x3lA1 LYS 177 HE3 0.05 -0.08 -0.06 -0.04 2.99 2.86 1x3lA1 GLY 178 H -0.01 0.53 0.10 -0.55 8.43 8.51 1x3lA1 GLY 178 HA2 -0.05 0.07 0.36 -0.51 4.01 3.88 1x3lA1 GLY 178 HA3 -0.11 0.04 0.44 -0.51 4.01 3.87 1x3lA1 GLY 179 H -0.01 0.29 0.14 -0.55 8.43 8.30 1x3lA1 GLY 179 HA2 -0.02 -0.17 -0.24 -0.51 4.01 3.08 1x3lA1 GLY 179 HA3 -0.03 0.08 0.24 -0.51 4.01 3.79 1x3lA1 LYS 180 H -0.02 0.34 -0.84 -0.55 8.42 7.35 1x3lA1 LYS 180 HA -0.01 0.02 0.32 -0.75 4.32 3.90 1x3lA1 LYS 180 HB2 -0.00 -0.07 -0.43 -0.04 1.87 1.33 1x3lA1 LYS 180 HB3 0.01 0.13 -0.12 -0.04 1.79 1.77 1x3lA1 LYS 180 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1x3lA1 LYS 180 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.35 1x3lA1 LYS 180 HD2 -0.03 0.19 -0.02 -0.04 1.69 1.80 1x3lA1 LYS 180 HD3 0.01 -0.10 -0.05 -0.04 1.68 1.50 1x3lA1 LYS 180 HE2 -0.08 -0.08 -0.17 -0.04 2.99 2.62 1x3lA1 LYS 180 HE3 0.06 -0.06 -0.09 -0.04 2.99 2.85 1x3lA1 LEU 181 H 0.03 0.41 -0.07 -0.55 8.37 8.19 1x3lA1 LEU 181 HA 0.05 0.06 0.43 -0.75 4.35 4.14 1x3lA1 LEU 181 HB2 0.13 0.04 0.12 -0.04 1.64 1.90 1x3lA1 LEU 181 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 1x3lA1 LEU 181 HG 0.05 0.01 -0.22 -0.04 1.64 1.44 1x3lA1 LEU 181 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1x3lA1 LEU 181 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1x3lA1 ALA 182 H 0.00 0.39 -0.15 -0.55 8.40 8.10 1x3lA1 ALA 182 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1x3lA1 ALA 182 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1x3lA1 LYS 183 H -0.00 0.33 -0.39 -0.55 8.42 7.79 1x3lA1 LYS 183 HA -0.01 0.02 0.38 -0.75 4.32 3.96 1x3lA1 LYS 183 HB2 0.00 0.18 0.07 -0.04 1.87 2.08 1x3lA1 LYS 183 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1x3lA1 LYS 183 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1x3lA1 LYS 183 HG3 -0.01 0.18 -0.04 -0.04 1.46 1.55 1x3lA1 LYS 183 HD2 -0.01 -0.11 -0.12 -0.04 1.69 1.41 1x3lA1 LYS 183 HD3 -0.00 0.04 -0.09 -0.04 1.68 1.59 1x3lA1 LYS 183 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1x3lA1 LYS 183 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.85 1x3lA1 MET 184 H 0.00 0.38 -0.58 -0.55 8.47 7.73 1x3lA1 MET 184 HA -0.00 0.09 0.56 -0.75 4.52 4.41 1x3lA1 MET 184 HB2 0.01 0.13 0.05 -0.04 2.15 2.30 1x3lA1 MET 184 HB3 0.00 -0.09 0.06 -0.04 2.03 1.96 1x3lA1 MET 184 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.48 1x3lA1 MET 184 HG3 0.01 0.28 0.03 -0.04 2.56 2.84 1x3lA1 MET 184 HE3 -0.00 -0.03 -0.03 -0.04 2.10 2.00 1x3lA1 ILE 185 H -0.01 0.37 -0.38 -0.55 8.25 7.69 1x3lA1 ILE 185 HA -0.01 0.01 0.53 -0.75 4.18 3.95 1x3lA1 ILE 185 HB -0.02 0.14 0.05 -0.04 1.89 2.02 1x3lA1 ILE 185 HG12 -0.01 -0.05 -0.14 -0.04 1.49 1.25 1x3lA1 ILE 185 HG13 -0.01 0.13 -0.05 -0.04 1.21 1.24 1x3lA1 ILE 185 HG23 -0.02 -0.01 -0.44 -0.04 0.93 0.42 1x3lA1 ILE 185 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1x3lA1 LYS 186 H -0.01 0.21 0.09 -0.55 8.42 8.15 1x3lA1 LYS 186 HA -0.00 0.11 0.48 -0.75 4.32 4.15 1x3lA1 LYS 186 HB2 -0.00 0.07 -0.15 -0.04 1.87 1.74 1x3lA1 LYS 186 HB3 0.00 -0.15 0.00 -0.04 1.79 1.60 1x3lA1 LYS 186 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 1x3lA1 LYS 186 HG3 -0.01 0.20 0.05 -0.04 1.46 1.65 1x3lA1 LYS 186 HD2 -0.01 0.31 0.08 -0.04 1.69 2.02 1x3lA1 LYS 186 HD3 -0.00 -0.19 0.04 -0.04 1.68 1.48 1x3lA1 LYS 186 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.86 1x3lA1 LYS 186 HE3 -0.02 0.18 0.10 -0.04 2.99 3.21 1x3lA1 GLY 187 H 0.00 -0.05 -0.31 -0.55 8.43 7.53 1x3lA1 GLY 187 HA2 0.02 0.22 0.83 -0.51 4.01 4.57 1x3lA1 GLY 187 HA3 0.02 0.14 0.33 -0.51 4.01 3.99 1x3lA1 THR 188 H 0.01 0.55 0.24 -0.55 8.28 8.54 1x3lA1 THR 188 HA 0.04 0.33 1.00 -0.75 4.39 5.00 1x3lA1 THR 188 HB -0.01 -0.08 0.14 -0.04 4.32 4.32 1x3lA1 THR 188 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.08 1x3lA1 GLY 189 H -0.02 0.90 0.42 -0.55 8.43 9.19 1x3lA1 GLY 189 HA2 -0.09 0.22 1.00 -0.51 4.01 4.64 1x3lA1 GLY 189 HA3 -0.05 -0.03 0.36 -0.51 4.01 3.79 1x3lA1 ILE 190 H -0.24 0.57 0.20 -0.55 8.25 8.24 1x3lA1 ILE 190 HA 0.02 0.21 0.99 -0.75 4.18 4.64 1x3lA1 ILE 190 HB -0.97 -0.06 0.06 -0.04 1.89 0.88 1x3lA1 ILE 190 HG12 -0.83 0.07 -0.14 -0.04 1.49 0.55 1x3lA1 ILE 190 HG13 -0.60 -0.02 -0.37 -0.04 1.21 0.18 1x3lA1 ILE 190 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1x3lA1 ILE 190 HD13 -1.02 -0.01 -0.14 -0.04 0.88 -0.33 1x3lA1 VAL 191 H 0.14 0.86 0.31 -0.55 8.24 9.00 1x3lA1 VAL 191 HA 0.08 0.20 1.06 -0.75 4.13 4.72 1x3lA1 VAL 191 HB 0.04 -0.08 0.18 -0.04 2.12 2.22 1x3lA1 VAL 191 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 1x3lA1 VAL 191 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 1x3lA1 LEU 192 H 0.11 0.70 0.42 -0.55 8.37 9.06 1x3lA1 LEU 192 HA 0.17 0.23 0.98 -0.75 4.35 4.97 1x3lA1 LEU 192 HB2 0.07 -0.09 0.16 -0.04 1.64 1.74 1x3lA1 LEU 192 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1x3lA1 LEU 192 HG 0.24 0.04 -0.18 -0.04 1.64 1.70 1x3lA1 LEU 192 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1x3lA1 LEU 192 HD23 0.09 0.04 -0.26 -0.04 0.89 0.73 1x3lA1 ILE 193 H 0.09 0.66 0.45 -0.55 8.25 8.90 1x3lA1 ILE 193 HA 0.02 0.30 1.22 -0.75 4.18 4.98 1x3lA1 ILE 193 HB 0.04 -0.04 0.04 -0.04 1.89 1.89 1x3lA1 ILE 193 HG12 0.02 0.01 -0.19 -0.04 1.49 1.28 1x3lA1 ILE 193 HG13 0.05 0.02 -0.44 -0.04 1.21 0.80 1x3lA1 ILE 193 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 1x3lA1 ILE 193 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1x3lA1 ILE 194 H 0.01 0.53 0.35 -0.55 8.25 8.59 1x3lA1 ILE 194 HA 0.02 0.21 1.03 -0.75 4.18 4.69 1x3lA1 ILE 194 HB 0.01 -0.10 0.26 -0.04 1.89 2.02 1x3lA1 ILE 194 HG12 0.02 0.07 -0.08 -0.04 1.49 1.46 1x3lA1 ILE 194 HG13 0.02 0.02 -0.23 -0.04 1.21 0.98 1x3lA1 ILE 194 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.77 1x3lA1 ILE 194 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1x3lA1 SER 195 H 0.02 0.68 0.34 -0.55 8.46 8.96 1x3lA1 SER 195 HA 0.02 0.13 1.15 -0.75 4.49 5.03 1x3lA1 SER 195 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 1x3lA1 SER 195 HB3 0.02 0.03 0.27 -0.04 3.93 4.21 1x3lA1 ASP 196 H 0.02 0.15 0.17 -0.55 8.40 8.19 1x3lA1 ASP 196 HA 0.01 0.18 0.80 -0.75 4.63 4.88 1x3lA1 ASP 196 HB2 0.02 -0.06 0.16 -0.04 2.71 2.79 1x3lA1 ASP 196 HB3 0.02 0.19 0.10 -0.04 2.70 2.97 1x3lA1 VAL 197 H 0.01 0.09 -0.23 -0.55 8.24 7.57 1x3lA1 VAL 197 HA 0.02 0.22 0.93 -0.75 4.13 4.54 1x3lA1 VAL 197 HB 0.02 -0.07 0.05 -0.04 2.12 2.08 1x3lA1 VAL 197 HG13 0.02 0.06 -0.13 -0.04 0.97 0.87 1x3lA1 VAL 197 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1x3lA1 VAL 198 H 0.01 0.19 0.11 -0.55 8.24 8.01 1x3lA1 VAL 198 HA 0.01 0.06 0.44 -0.75 4.13 3.89 1x3lA1 VAL 198 HB 0.01 0.00 0.16 -0.04 2.12 2.26 1x3lA1 VAL 198 HG13 0.01 0.05 -0.06 -0.04 0.97 0.94 1x3lA1 VAL 198 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 1x3lA1 GLY 199 H 0.01 0.18 0.22 -0.55 8.43 8.30 1x3lA1 GLY 199 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1x3lA1 GLY 199 HA3 0.01 0.19 0.75 -0.51 4.01 4.45 1x3lA1 ASP 200 H 0.01 0.51 -0.32 -0.55 8.40 8.05 1x3lA1 ASP 200 HA 0.01 -0.02 0.26 -0.75 4.63 4.12 1x3lA1 ASP 200 HB2 0.01 0.21 -0.07 -0.04 2.71 2.81 1x3lA1 ASP 200 HB3 0.01 0.00 0.17 -0.04 2.70 2.85 1x3lA1 ASN 201 H 0.01 0.09 -0.25 -0.55 8.53 7.84 1x3lA1 ASN 201 HA 0.00 0.16 0.55 -0.75 4.76 4.73 1x3lA1 ASN 201 HB2 0.01 0.12 0.01 -0.04 2.88 2.98 1x3lA1 ASN 201 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 1x3lA1 ASN 201 HD21 0.01 0.07 -0.07 -0.04 7.03 6.99 1x3lA1 ASN 201 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1x3lA1 LEU 202 H 0.00 0.31 0.20 -0.55 8.37 8.34 1x3lA1 LEU 202 HA 0.01 0.00 0.34 -0.75 4.35 3.94 1x3lA1 LEU 202 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 1x3lA1 LEU 202 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 1x3lA1 LEU 202 HG -0.00 0.11 0.12 -0.04 1.64 1.82 1x3lA1 LEU 202 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 1x3lA1 LEU 202 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.73 1x3lA1 GLU 203 H 0.00 0.08 -0.26 -0.55 8.60 7.87 1x3lA1 GLU 203 HA 0.00 0.17 0.29 -0.75 4.29 3.99 1x3lA1 GLU 203 HB2 0.01 -0.10 -0.01 -0.04 2.09 1.94 1x3lA1 GLU 203 HB3 0.01 0.03 -0.09 -0.04 1.99 1.90 1x3lA1 GLU 203 HG2 -0.00 0.30 0.03 -0.04 2.34 2.63 1x3lA1 GLU 203 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 1x3lA1 ALA 204 H 0.02 0.22 -0.44 -0.55 8.40 7.64 1x3lA1 ALA 204 HA 0.03 0.16 0.58 -0.75 4.34 4.36 1x3lA1 ALA 204 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1x3lA1 ILE 205 H 0.02 0.25 -0.10 -0.55 8.25 7.87 1x3lA1 ILE 205 HA 0.02 -0.07 0.44 -0.75 4.18 3.81 1x3lA1 ILE 205 HB 0.01 0.14 0.12 -0.04 1.89 2.12 1x3lA1 ILE 205 HG12 0.02 -0.11 0.02 -0.04 1.49 1.37 1x3lA1 ILE 205 HG13 0.01 0.10 0.02 -0.04 1.21 1.31 1x3lA1 ILE 205 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 1x3lA1 ILE 205 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 1x3lA1 ALA 206 H 0.03 0.05 0.26 -0.55 8.40 8.19 1x3lA1 ALA 206 HA 0.04 -0.22 0.29 -0.75 4.34 3.70 1x3lA1 ALA 206 HB3 0.01 0.09 -0.03 -0.04 1.41 1.45 1x3lA1 SER 207 H 0.03 0.33 -0.77 -0.55 8.46 7.50 1x3lA1 SER 207 HA 0.03 0.10 0.22 -0.75 4.49 4.08 1x3lA1 SER 207 HB2 0.04 0.32 0.12 -0.04 3.95 4.39 1x3lA1 SER 207 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 1x3lA1 GLY 208 H 0.01 0.33 -0.45 -0.55 8.43 7.78 1x3lA1 GLY 208 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1x3lA1 GLY 208 HA3 0.00 0.05 0.29 -0.51 4.01 3.85 1x3lA1 PRO 209 HA 0.02 0.02 0.56 -0.51 4.44 4.53 1x3lA1 PRO 209 HB2 0.06 0.01 -0.02 -0.04 2.28 2.30 1x3lA1 PRO 209 HB3 0.09 0.07 -0.06 -0.04 2.02 2.08 1x3lA1 PRO 209 HG2 -0.02 -0.01 -0.08 -0.04 2.03 1.88 1x3lA1 PRO 209 HG3 -0.01 0.05 -0.07 -0.04 2.03 1.96 1x3lA1 PRO 209 HD2 0.00 0.09 0.03 -0.04 3.68 3.76 1x3lA1 PRO 209 HD3 0.03 0.34 -0.34 -0.04 3.65 3.64 1x3lA1 THR 210 H -0.01 0.05 -0.36 -0.55 8.28 7.41 1x3lA1 THR 210 HA -0.01 0.20 0.91 -0.75 4.39 4.73 1x3lA1 THR 210 HB -0.03 0.07 0.04 -0.04 4.32 4.36 1x3lA1 THR 210 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.90 1x3lA1 VAL 211 H -0.02 0.21 -0.22 -0.55 8.24 7.66 1x3lA1 VAL 211 HA -0.03 0.23 0.91 -0.75 4.13 4.49 1x3lA1 VAL 211 HB -0.02 -0.00 -0.01 -0.04 2.12 2.04 1x3lA1 VAL 211 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.65 1x3lA1 VAL 211 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1x3lA1 LYS 212 H -0.03 0.04 0.00 -0.55 8.42 7.88 1x3lA1 LYS 212 HA -0.03 0.16 0.14 -0.75 4.32 3.84 1x3lA1 LYS 212 HB2 -0.02 -0.13 -0.07 -0.04 1.87 1.61 1x3lA1 LYS 212 HB3 -0.02 0.12 -0.19 -0.04 1.79 1.66 1x3lA1 LYS 212 HG2 -0.03 0.16 -0.47 -0.04 1.46 1.08 1x3lA1 LYS 212 HG3 -0.03 -0.09 -0.15 -0.04 1.46 1.15 1x3lA1 LYS 212 HD2 -0.02 0.38 -0.34 -0.04 1.69 1.67 1x3lA1 LYS 212 HD3 -0.02 -0.16 -0.50 -0.04 1.68 0.95 1x3lA1 LYS 212 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1x3lA1 LYS 212 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1x3lA1 ASP 213 H -0.03 1.00 0.13 -0.55 8.40 8.95 1x3lA1 ASP 213 HA -0.01 0.02 0.75 -0.75 4.63 4.63 1x3lA1 ASP 213 HB2 -0.04 -0.01 -0.02 -0.04 2.71 2.60 1x3lA1 ASP 213 HB3 -0.07 0.14 0.10 -0.04 2.70 2.82 1x3lA1 PRO 214 HA -0.00 0.16 0.50 -0.51 4.44 4.59 1x3lA1 PRO 214 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1x3lA1 PRO 214 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1x3lA1 PRO 214 HG2 -0.00 -0.04 0.01 -0.04 2.03 1.96 1x3lA1 PRO 214 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 1x3lA1 PRO 214 HD2 -0.00 0.08 0.14 -0.04 3.68 3.85 1x3lA1 PRO 214 HD3 -0.01 0.14 -0.08 -0.04 3.65 3.65 1x3lA1 THR 215 H 0.04 0.01 -0.26 -0.55 8.28 7.52 1x3lA1 THR 215 HA 0.01 0.00 0.40 -0.75 4.39 4.05 1x3lA1 THR 215 HB 0.03 -0.06 0.06 -0.04 4.32 4.30 1x3lA1 THR 215 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 1x3lA1 THR 216 H -0.09 -0.02 0.20 -0.55 8.28 7.82 1x3lA1 THR 216 HA 0.02 0.39 0.96 -0.75 4.39 5.01 1x3lA1 THR 216 HB 0.00 -0.05 0.21 -0.04 4.32 4.44 1x3lA1 THR 216 HG23 0.00 0.09 -0.09 -0.04 1.22 1.19 1x3lA1 PHE 217 H -0.04 0.30 0.17 -0.55 8.34 8.22 1x3lA1 PHE 217 HA -0.32 0.15 0.46 -0.75 4.62 4.16 1x3lA1 PHE 217 HB2 -0.04 0.02 0.05 -0.04 3.15 3.14 1x3lA1 PHE 217 HB3 -0.05 0.07 0.01 -0.04 3.06 3.05 1x3lA1 PHE 217 HD2 0.04 -0.02 0.05 -0.04 7.28 7.32 1x3lA1 PHE 217 HE2 0.08 0.17 -0.10 -0.04 7.38 7.50 1x3lA1 PHE 217 HZ 0.07 0.19 -0.08 -0.04 7.32 7.46 1x3lA1 GLU 218 H 0.02 0.13 -0.11 -0.55 8.60 8.09 1x3lA1 GLU 218 HA -0.06 0.11 0.42 -0.75 4.29 4.01 1x3lA1 GLU 218 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1x3lA1 GLU 218 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.94 1x3lA1 GLU 218 HG2 -0.06 -0.02 -0.12 -0.04 2.34 2.10 1x3lA1 GLU 218 HG3 -0.08 0.00 0.05 -0.04 2.34 2.28 1x3lA1 ASP 219 H -0.11 0.05 -0.31 -0.55 8.40 7.48 1x3lA1 ASP 219 HA -0.07 0.07 0.40 -0.75 4.63 4.27 1x3lA1 ASP 219 HB2 -0.12 0.11 0.16 -0.04 2.71 2.82 1x3lA1 ASP 219 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 1x3lA1 ALA 220 H -0.20 0.46 -0.24 -0.55 8.40 7.86 1x3lA1 ALA 220 HA -0.02 -0.01 0.32 -0.75 4.34 3.87 1x3lA1 ALA 220 HB3 -0.06 0.07 0.03 -0.04 1.41 1.41 1x3lA1 LYS 221 H -0.08 0.53 -0.16 -0.55 8.42 8.16 1x3lA1 LYS 221 HA -0.20 0.02 0.43 -0.75 4.32 3.82 1x3lA1 LYS 221 HB2 -0.24 0.07 0.08 -0.04 1.87 1.74 1x3lA1 LYS 221 HB3 -0.28 0.06 0.13 -0.04 1.79 1.66 1x3lA1 LYS 221 HG2 -0.86 -0.04 -0.17 -0.04 1.46 0.35 1x3lA1 LYS 221 HG3 -2.06 -0.03 0.01 -0.04 1.46 -0.66 1x3lA1 LYS 221 HD2 -0.38 0.02 -0.05 -0.04 1.69 1.24 1x3lA1 LYS 221 HD3 -0.36 0.01 -0.04 -0.04 1.68 1.25 1x3lA1 LYS 221 HE2 -0.69 -0.02 -0.05 -0.04 2.99 2.19 1x3lA1 LYS 221 HE3 -0.95 -0.01 -0.04 -0.04 2.99 1.95 1x3lA1 ARG 222 H -0.16 0.62 -0.07 -0.55 8.46 8.30 1x3lA1 ARG 222 HA -0.19 0.00 0.38 -0.75 4.34 3.78 1x3lA1 ARG 222 HB2 -0.10 0.11 0.17 -0.04 1.90 2.04 1x3lA1 ARG 222 HB3 -0.11 -0.04 0.01 -0.04 1.80 1.61 1x3lA1 ARG 222 HG2 -0.12 -0.04 0.04 -0.04 1.67 1.52 1x3lA1 ARG 222 HG3 -0.13 0.16 0.11 -0.04 1.67 1.77 1x3lA1 ARG 222 HD2 -0.08 -0.07 -0.14 -0.04 3.22 2.90 1x3lA1 ARG 222 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1x3lA1 ILE 223 H -0.09 0.52 -0.30 -0.55 8.25 7.84 1x3lA1 ILE 223 HA -0.21 0.00 0.39 -0.75 4.18 3.61 1x3lA1 ILE 223 HB -0.01 0.16 0.14 -0.04 1.89 2.15 1x3lA1 ILE 223 HG12 -0.08 -0.09 0.03 -0.04 1.49 1.31 1x3lA1 ILE 223 HG13 -0.06 0.17 0.08 -0.04 1.21 1.36 1x3lA1 ILE 223 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 1x3lA1 ILE 223 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.81 1x3lA1 LEU 224 H 0.04 0.54 -0.09 -0.55 8.37 8.31 1x3lA1 LEU 224 HA 0.17 0.05 0.32 -0.75 4.35 4.14 1x3lA1 LEU 224 HB2 0.41 0.12 0.13 -0.04 1.64 2.26 1x3lA1 LEU 224 HB3 0.46 -0.12 -0.11 -0.04 1.64 1.83 1x3lA1 LEU 224 HG 0.21 0.19 0.04 -0.04 1.64 2.04 1x3lA1 LEU 224 HD13 0.43 -0.01 -0.09 -0.04 0.93 1.22 1x3lA1 LEU 224 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.88 1x3lA1 GLU 225 H -0.07 0.63 -0.22 -0.55 8.60 8.39 1x3lA1 GLU 225 HA 0.10 -0.12 0.54 -0.75 4.29 4.06 1x3lA1 GLU 225 HB2 -0.18 0.14 0.16 -0.04 2.09 2.16 1x3lA1 GLU 225 HB3 -0.11 -0.02 0.02 -0.04 1.99 1.83 1x3lA1 GLU 225 HG2 -0.34 -0.09 0.01 -0.04 2.34 1.87 1x3lA1 GLU 225 HG3 -0.62 0.14 0.03 -0.04 2.34 1.85 1x3lA1 LEU 226 H -0.14 0.75 0.04 -0.55 8.37 8.47 1x3lA1 LEU 226 HA -0.10 -0.02 0.39 -0.75 4.35 3.87 1x3lA1 LEU 226 HB2 -0.22 0.02 0.14 -0.04 1.64 1.53 1x3lA1 LEU 226 HB3 -0.49 0.10 0.17 -0.04 1.64 1.37 1x3lA1 LEU 226 HG -0.45 0.05 -0.13 -0.04 1.64 1.07 1x3lA1 LEU 226 HD13 -0.10 -0.02 0.08 -0.04 0.93 0.86 1x3lA1 LEU 226 HD23 -0.34 -0.03 -0.00 -0.04 0.89 0.47 1x3lA1 TYR 227 H -0.02 0.28 -0.55 -0.55 8.29 7.46 1x3lA1 TYR 227 HA 0.02 0.20 0.81 -0.75 4.56 4.83 1x3lA1 TYR 227 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 1x3lA1 TYR 227 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 1x3lA1 TYR 227 HD2 0.01 0.03 -0.06 -0.04 7.15 7.08 1x3lA1 TYR 227 HE2 -0.02 -0.13 0.03 -0.04 6.85 6.69 1x3lA1 ASP 228 H 0.09 0.64 -0.36 -0.55 8.40 8.23 1x3lA1 ASP 228 HA 0.11 -0.04 0.42 -0.75 4.63 4.37 1x3lA1 ASP 228 HB2 0.08 0.11 -0.15 -0.04 2.71 2.71 1x3lA1 ASP 228 HB3 0.07 -0.08 0.23 -0.04 2.70 2.88 1x3lA1 ILE 229 H 0.18 0.61 -0.04 -0.55 8.25 8.45 1x3lA1 ILE 229 HA 0.08 0.19 0.94 -0.75 4.18 4.63 1x3lA1 ILE 229 HB 0.08 -0.12 0.06 -0.04 1.89 1.87 1x3lA1 ILE 229 HG12 0.19 0.11 -0.11 -0.04 1.49 1.64 1x3lA1 ILE 229 HG13 0.18 -0.10 -0.20 -0.04 1.21 1.04 1x3lA1 ILE 229 HG23 0.08 0.15 -0.12 -0.04 0.93 0.99 1x3lA1 ILE 229 HD13 0.13 0.02 -0.22 -0.04 0.88 0.77 1x3lA1 TRP 230 H 0.30 0.22 -0.04 -0.55 7.97 7.91 1x3lA1 TRP 230 HA 0.02 0.06 0.30 -0.75 4.62 4.24 1x3lA1 TRP 230 HB2 0.01 -0.02 -0.26 -0.04 3.23 2.91 1x3lA1 TRP 230 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 1x3lA1 TRP 230 HD1 0.00 0.00 -0.15 -0.04 7.22 7.03 1x3lA1 TRP 230 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.09 1x3lA1 TRP 230 HE3 0.02 -0.03 -0.00 -0.04 7.59 7.54 1x3lA1 TRP 230 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1x3lA1 TRP 230 HZ3 0.03 0.02 -0.07 -0.04 7.13 7.07 1x3lA1 TRP 230 HH2 0.00 0.04 0.01 -0.04 7.19 7.20 1x3lA1 GLU 231 H 0.12 0.09 -0.30 -0.55 8.60 7.96 1x3lA1 GLU 231 HA -0.26 0.15 0.56 -0.75 4.29 3.99 1x3lA1 GLU 231 HB2 0.03 0.03 -0.06 -0.04 2.09 2.05 1x3lA1 GLU 231 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 1x3lA1 GLU 231 HG2 0.21 -0.09 -0.08 -0.04 2.34 2.34 1x3lA1 GLU 231 HG3 0.09 0.03 -0.03 -0.04 2.34 2.38 1x3lA1 LYS 232 H 0.00 0.01 -0.53 -0.55 8.42 7.34 1x3lA1 LYS 232 HA -0.03 0.09 0.58 -0.75 4.32 4.20 1x3lA1 LYS 232 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1x3lA1 LYS 232 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 1x3lA1 LYS 232 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1x3lA1 LYS 232 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 1x3lA1 LYS 232 HD2 0.04 0.11 0.13 -0.04 1.69 1.92 1x3lA1 LYS 232 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1x3lA1 LYS 232 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1x3lA1 LYS 232 HE3 0.02 -0.08 0.02 -0.04 2.99 2.90 1x3lA1 VAL 233 H -0.08 0.36 -0.15 -0.55 8.24 7.82 1x3lA1 VAL 233 HA -0.04 0.03 0.40 -0.75 4.13 3.77 1x3lA1 VAL 233 HB -0.05 -0.08 0.05 -0.04 2.12 2.00 1x3lA1 VAL 233 HG13 0.03 0.08 -0.01 -0.04 0.97 1.03 1x3lA1 VAL 233 HG23 -0.24 0.05 -0.10 -0.04 0.95 0.62 1x3lA1 PRO 234 HA -0.07 0.13 0.42 -0.51 4.44 4.41 1x3lA1 PRO 234 HB2 -0.04 -0.14 0.08 -0.04 2.28 2.13 1x3lA1 PRO 234 HB3 -0.04 0.09 0.16 -0.04 2.02 2.19 1x3lA1 PRO 234 HG2 -0.04 -0.11 0.06 -0.04 2.03 1.89 1x3lA1 PRO 234 HG3 -0.03 0.03 0.15 -0.04 2.03 2.14 1x3lA1 PRO 234 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 1x3lA1 PRO 234 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 1x3lA1 GLU 235 H -0.07 0.17 0.18 -0.55 8.60 8.33 1x3lA1 GLU 235 HA -0.15 0.17 0.42 -0.75 4.29 3.97 1x3lA1 GLU 235 HB2 -0.07 0.05 0.17 -0.04 2.09 2.21 1x3lA1 GLU 235 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 1x3lA1 GLU 235 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.19 1x3lA1 GLU 235 HG3 -0.08 0.06 0.06 -0.04 2.34 2.34 1x3lA1 SER 236 H -0.05 0.07 -0.16 -0.55 8.46 7.77 1x3lA1 SER 236 HA -0.02 0.09 0.32 -0.75 4.49 4.13 1x3lA1 SER 236 HB2 -0.01 0.12 -0.21 -0.04 3.95 3.81 1x3lA1 SER 236 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 1x3lA1 VAL 237 H -0.06 0.23 -0.48 -0.55 8.24 7.38 1x3lA1 VAL 237 HA 0.06 0.09 0.44 -0.75 4.13 3.97 1x3lA1 VAL 237 HB -0.08 0.20 0.00 -0.04 2.12 2.20 1x3lA1 VAL 237 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 1x3lA1 VAL 237 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.83 1x3lA1 ARG 238 H -0.22 0.38 -0.10 -0.55 8.46 7.97 1x3lA1 ARG 238 HA -0.39 0.03 0.38 -0.75 4.34 3.61 1x3lA1 ARG 238 HB2 -0.36 0.07 0.15 -0.04 1.90 1.71 1x3lA1 ARG 238 HB3 -0.38 -0.05 -0.03 -0.04 1.80 1.30 1x3lA1 ARG 238 HG2 -2.93 -0.10 0.03 -0.04 1.67 -1.36 1x3lA1 ARG 238 HG3 -0.94 0.13 0.03 -0.04 1.67 0.85 1x3lA1 ARG 238 HD2 -0.83 -0.10 -0.04 -0.04 3.22 2.21 1x3lA1 ARG 238 HD3 -1.47 0.15 -0.07 -0.04 3.22 1.79 1x3lA1 LEU 239 H -0.06 0.63 -0.18 -0.55 8.37 8.21 1x3lA1 LEU 239 HA 0.00 0.01 0.36 -0.75 4.35 3.97 1x3lA1 LEU 239 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1x3lA1 LEU 239 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 1x3lA1 LEU 239 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 1x3lA1 LEU 239 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 1x3lA1 LEU 239 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1x3lA1 HIS 240 H 0.12 0.52 -0.18 -0.55 8.41 8.32 1x3lA1 HIS 240 HA -0.02 0.02 0.41 -0.75 4.63 4.29 1x3lA1 HIS 240 HB2 0.02 0.09 0.11 -0.04 3.26 3.44 1x3lA1 HIS 240 HB3 0.06 0.07 0.15 -0.04 3.20 3.43 1x3lA1 HIS 240 HD2 0.23 0.15 0.03 -0.04 6.97 7.34 1x3lA1 HIS 240 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.76 1x3lA1 ILE 241 H 0.12 0.50 -0.23 -0.55 8.25 8.09 1x3lA1 ILE 241 HA -0.10 0.07 0.51 -0.75 4.18 3.91 1x3lA1 ILE 241 HB 0.37 0.11 0.13 -0.04 1.89 2.46 1x3lA1 ILE 241 HG12 0.40 -0.01 0.01 -0.04 1.49 1.86 1x3lA1 ILE 241 HG13 0.30 0.09 0.03 -0.04 1.21 1.59 1x3lA1 ILE 241 HG23 0.25 -0.04 -0.11 -0.04 0.93 0.99 1x3lA1 ILE 241 HD13 0.34 -0.03 -0.13 -0.04 0.88 1.02 1x3lA1 GLU 242 H 0.07 0.67 -0.07 -0.55 8.60 8.74 1x3lA1 GLU 242 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1x3lA1 GLU 242 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 1x3lA1 GLU 242 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1x3lA1 GLU 242 HG2 0.30 0.19 0.06 -0.04 2.34 2.84 1x3lA1 GLU 242 HG3 0.15 -0.05 -0.04 -0.04 2.34 2.36 1x3lA1 ARG 243 H -0.13 0.58 -0.24 -0.55 8.46 8.12 1x3lA1 ARG 243 HA -0.11 0.01 0.41 -0.75 4.34 3.90 1x3lA1 ARG 243 HB2 -0.24 0.22 0.14 -0.04 1.90 1.98 1x3lA1 ARG 243 HB3 -0.13 -0.09 -0.03 -0.04 1.80 1.51 1x3lA1 ARG 243 HG2 -0.05 -0.08 0.01 -0.04 1.67 1.52 1x3lA1 ARG 243 HG3 -0.04 0.38 0.06 -0.04 1.67 2.02 1x3lA1 ARG 243 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.05 1x3lA1 ARG 243 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1x3lA1 GLY 244 H -0.63 0.44 -0.26 -0.55 8.43 7.43 1x3lA1 GLY 244 HA2 -0.75 0.05 0.47 -0.51 4.01 3.26 1x3lA1 GLY 244 HA3 -2.39 0.08 0.33 -0.51 4.01 1.52 1x3lA1 LEU 245 H -0.30 0.50 -0.17 -0.55 8.37 7.84 1x3lA1 LEU 245 HA -0.04 -0.05 0.46 -0.75 4.35 3.97 1x3lA1 LEU 245 HB2 -0.07 0.17 0.17 -0.04 1.64 1.87 1x3lA1 LEU 245 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.54 1x3lA1 LEU 245 HG -0.04 0.23 -0.00 -0.04 1.64 1.79 1x3lA1 LEU 245 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1x3lA1 LEU 245 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 1x3lA1 ARG 246 H -0.13 0.37 -0.31 -0.55 8.46 7.83 1x3lA1 ARG 246 HA -0.04 0.06 0.57 -0.75 4.34 4.18 1x3lA1 ARG 246 HB2 -0.07 0.04 0.15 -0.04 1.90 1.97 1x3lA1 ARG 246 HB3 -0.04 -0.04 0.10 -0.04 1.80 1.77 1x3lA1 ARG 246 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1x3lA1 ARG 246 HG3 -0.04 0.15 0.01 -0.04 1.67 1.74 1x3lA1 ARG 246 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1x3lA1 ARG 246 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1x3lA1 GLY 247 H -0.12 0.27 -0.51 -0.55 8.43 7.53 1x3lA1 GLY 247 HA2 -0.02 0.09 0.31 -0.51 4.01 3.89 1x3lA1 GLY 247 HA3 -0.01 0.06 0.54 -0.51 4.01 4.09 1x3lA1 GLU 248 H -0.10 0.48 -0.01 -0.55 8.60 8.42 1x3lA1 GLU 248 HA -0.02 0.10 0.51 -0.75 4.29 4.13 1x3lA1 GLU 248 HB2 -0.08 -0.00 0.05 -0.04 2.09 2.02 1x3lA1 GLU 248 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.88 1x3lA1 GLU 248 HG2 -0.03 -0.00 -0.03 -0.04 2.34 2.24 1x3lA1 GLU 248 HG3 -0.04 0.05 -0.14 -0.04 2.34 2.17 1x3lA1 VAL 249 H -0.11 0.17 -0.18 -0.55 8.24 7.57 1x3lA1 VAL 249 HA 0.03 0.17 0.85 -0.75 4.13 4.43 1x3lA1 VAL 249 HB 0.15 0.05 0.01 -0.04 2.12 2.29 1x3lA1 VAL 249 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 1x3lA1 VAL 249 HG23 -0.38 0.01 -0.18 -0.04 0.95 0.36 1x3lA1 GLU 250 H 0.10 0.09 0.08 -0.55 8.60 8.32 1x3lA1 GLU 250 HA 0.11 0.03 0.42 -0.75 4.29 4.09 1x3lA1 GLU 250 HB2 0.08 0.00 0.06 -0.04 2.09 2.19 1x3lA1 GLU 250 HB3 0.06 0.10 0.06 -0.04 1.99 2.17 1x3lA1 GLU 250 HG2 0.05 0.01 -0.00 -0.04 2.34 2.35 1x3lA1 GLU 250 HG3 0.05 -0.06 0.05 -0.04 2.34 2.34 1x3lA1 GLU 251 H 0.12 0.04 0.17 -0.55 8.60 8.39 1x3lA1 GLU 251 HA 0.06 0.02 0.54 -0.75 4.29 4.16 1x3lA1 GLU 251 HB2 0.16 -0.03 0.16 -0.04 2.09 2.33 1x3lA1 GLU 251 HB3 0.06 0.00 0.11 -0.04 1.99 2.12 1x3lA1 GLU 251 HG2 0.03 -0.06 0.07 -0.04 2.34 2.35 1x3lA1 GLU 251 HG3 -0.03 0.34 0.11 -0.04 2.34 2.72 1x3lA1 THR 252 H -0.24 0.01 0.13 -0.55 8.28 7.63 1x3lA1 THR 252 HA -0.12 0.13 0.51 -0.75 4.39 4.15 1x3lA1 THR 252 HB -0.17 0.18 0.22 -0.04 4.32 4.50 1x3lA1 THR 252 HG23 -0.53 -0.03 -0.04 -0.04 1.22 0.58 1x3lA1 LEU 253 H -0.06 0.50 0.20 -0.55 8.37 8.46 1x3lA1 LEU 253 HA -0.02 -0.03 0.32 -0.75 4.35 3.86 1x3lA1 LEU 253 HB2 -0.03 0.10 -0.01 -0.04 1.64 1.65 1x3lA1 LEU 253 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.53 1x3lA1 LEU 253 HG -0.03 -0.07 -0.37 -0.04 1.64 1.13 1x3lA1 LEU 253 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1x3lA1 LEU 253 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 1x3lA1 LYS 254 H -0.01 0.03 0.20 -0.55 8.42 8.08 1x3lA1 LYS 254 HA -0.01 0.17 0.83 -0.75 4.32 4.56 1x3lA1 LYS 254 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.87 1x3lA1 LYS 254 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1x3lA1 LYS 254 HG2 -0.01 0.35 -0.12 -0.04 1.46 1.64 1x3lA1 LYS 254 HG3 0.01 -0.09 0.00 -0.04 1.46 1.34 1x3lA1 LYS 254 HD2 0.00 -0.12 0.02 -0.04 1.69 1.55 1x3lA1 LYS 254 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 1x3lA1 LYS 254 HE2 0.02 -0.19 -0.01 -0.04 2.99 2.77 1x3lA1 LYS 254 HE3 0.01 0.06 -0.16 -0.04 2.99 2.87 1x3lA1 GLU 255 H -0.01 0.05 0.11 -0.55 8.60 8.20 1x3lA1 GLU 255 HA -0.01 0.19 0.92 -0.75 4.29 4.63 1x3lA1 GLU 255 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 1x3lA1 GLU 255 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1x3lA1 GLU 255 HG2 -0.01 -0.12 -0.19 -0.04 2.34 1.98 1x3lA1 GLU 255 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 1x3lA1 ASP 256 H -0.02 0.10 0.14 -0.55 8.40 8.06 1x3lA1 ASP 256 HA -0.04 0.08 0.52 -0.75 4.63 4.43 1x3lA1 ASP 256 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.73 1x3lA1 ASP 256 HB3 -0.04 0.08 -0.07 -0.04 2.70 2.63 1x3lA1 LEU 257 H -0.07 0.21 0.15 -0.55 8.37 8.11 1x3lA1 LEU 257 HA -0.04 0.21 0.85 -0.75 4.35 4.62 1x3lA1 LEU 257 HB2 -0.08 0.00 0.22 -0.04 1.64 1.74 1x3lA1 LEU 257 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1x3lA1 LEU 257 HG -0.04 0.00 -0.13 -0.04 1.64 1.43 1x3lA1 LEU 257 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.71 1x3lA1 LEU 257 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.78 1x3lA1 PRO 258 HA -0.06 0.05 0.37 -0.51 4.44 4.29 1x3lA1 PRO 258 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 1x3lA1 PRO 258 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1x3lA1 PRO 258 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 1x3lA1 PRO 258 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1x3lA1 PRO 258 HD2 -0.03 0.11 0.21 -0.04 3.68 3.93 1x3lA1 PRO 258 HD3 -0.03 0.36 0.22 -0.04 3.65 4.16 1x3lA1 ASN 259 H -0.07 0.04 -0.46 -0.55 8.53 7.49 1x3lA1 ASN 259 HA 0.02 0.15 0.75 -0.75 4.76 4.93 1x3lA1 ASN 259 HB2 0.01 0.22 0.19 -0.04 2.88 3.27 1x3lA1 ASN 259 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 1x3lA1 ASN 259 HD21 -0.02 0.11 -0.06 -0.04 7.03 7.02 1x3lA1 ASN 259 HD22 -0.01 0.52 -0.07 -0.04 7.74 8.14 1x3lA1 VAL 260 H -0.25 0.50 -0.11 -0.55 8.24 7.83 1x3lA1 VAL 260 HA -0.12 0.16 1.13 -0.75 4.13 4.55 1x3lA1 VAL 260 HB -0.11 -0.05 0.18 -0.04 2.12 2.09 1x3lA1 VAL 260 HG13 -0.06 -0.04 -0.12 -0.04 0.97 0.71 1x3lA1 VAL 260 HG23 -0.06 0.00 -0.08 -0.04 0.95 0.77 1x3lA1 HIS 261 H 0.01 0.85 0.34 -0.55 8.41 9.06 1x3lA1 HIS 261 HA -0.13 0.12 1.00 -0.75 4.63 4.86 1x3lA1 HIS 261 HB2 0.16 -0.03 0.14 -0.04 3.26 3.49 1x3lA1 HIS 261 HB3 -0.28 -0.01 -0.00 -0.04 3.20 2.86 1x3lA1 HIS 261 HD2 0.02 -0.06 -0.04 -0.04 6.97 6.84 1x3lA1 HIS 261 HE1 0.22 0.00 -0.00 -0.04 7.75 7.93 1x3lA1 ASN 262 H -0.21 0.18 0.18 -0.55 8.53 8.13 1x3lA1 ASN 262 HA -0.06 0.15 0.92 -0.75 4.76 5.02 1x3lA1 ASN 262 HB2 -0.11 -0.02 0.13 -0.04 2.88 2.85 1x3lA1 ASN 262 HB3 -0.06 -0.06 -0.07 -0.04 2.79 2.56 1x3lA1 ASN 262 HD21 -0.06 0.47 -0.00 -0.04 7.03 7.40 1x3lA1 ASN 262 HD22 -0.08 -0.05 0.02 -0.04 7.74 7.59 1x3lA1 PHE 263 H 0.15 0.71 0.34 -0.55 8.34 8.98 1x3lA1 PHE 263 HA 0.04 0.14 0.91 -0.75 4.62 4.96 1x3lA1 PHE 263 HB2 0.05 0.04 0.13 -0.04 3.15 3.33 1x3lA1 PHE 263 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 1x3lA1 PHE 263 HD2 0.05 0.06 -0.09 -0.04 7.28 7.26 1x3lA1 PHE 263 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 1x3lA1 PHE 263 HZ 0.33 0.00 -0.07 -0.04 7.32 7.55 1x3lA1 LEU 264 H 0.12 0.24 0.13 -0.55 8.37 8.31 1x3lA1 LEU 264 HA 0.07 0.11 0.83 -0.75 4.35 4.60 1x3lA1 LEU 264 HB2 0.04 -0.00 0.06 -0.04 1.64 1.69 1x3lA1 LEU 264 HB3 0.05 0.03 0.19 -0.04 1.64 1.87 1x3lA1 LEU 264 HG 0.04 -0.04 -0.17 -0.04 1.64 1.42 1x3lA1 LEU 264 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 1x3lA1 LEU 264 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1x3lA1 ILE 265 H 0.06 0.56 0.31 -0.55 8.25 8.63 1x3lA1 ILE 265 HA 0.05 0.25 1.00 -0.75 4.18 4.72 1x3lA1 ILE 265 HB 0.01 0.14 0.04 -0.04 1.89 2.04 1x3lA1 ILE 265 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.37 1x3lA1 ILE 265 HG13 0.02 -0.00 -0.38 -0.04 1.21 0.81 1x3lA1 ILE 265 HG23 0.06 0.01 -0.20 -0.04 0.93 0.77 1x3lA1 ILE 265 HD13 -0.01 -0.00 -0.29 -0.04 0.88 0.54 1x3lA1 ALA 266 H 0.03 0.25 0.17 -0.55 8.40 8.30 1x3lA1 ALA 266 HA 0.02 0.24 0.67 -0.75 4.34 4.52 1x3lA1 ALA 266 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1x3lA1 SER 267 H 0.02 0.40 0.20 -0.55 8.46 8.53 1x3lA1 SER 267 HA 0.02 0.25 0.66 -0.75 4.49 4.66 1x3lA1 SER 267 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 1x3lA1 SER 267 HB3 0.02 0.18 -0.14 -0.04 3.93 3.95 1x3lA1 ASN 268 H 0.01 0.20 0.23 -0.55 8.53 8.42 1x3lA1 ASN 268 HA -0.00 0.16 0.48 -0.75 4.76 4.64 1x3lA1 ASN 268 HB2 -0.00 0.18 0.23 -0.04 2.88 3.25 1x3lA1 ASN 268 HB3 0.00 -0.07 0.19 -0.04 2.79 2.87 1x3lA1 ASN 268 HD21 -0.06 0.36 0.12 -0.04 7.03 7.42 1x3lA1 ASN 268 HD22 -0.04 0.32 0.16 -0.04 7.74 8.14 1x3lA1 SER 269 H 0.01 0.09 -0.07 -0.55 8.46 7.94 1x3lA1 SER 269 HA 0.00 0.07 0.38 -0.75 4.49 4.18 1x3lA1 SER 269 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1x3lA1 SER 269 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 1x3lA1 ILE 270 H 0.01 0.03 -0.32 -0.55 8.25 7.42 1x3lA1 ILE 270 HA 0.01 0.11 0.40 -0.75 4.18 3.94 1x3lA1 ILE 270 HB 0.02 -0.18 0.06 -0.04 1.89 1.75 1x3lA1 ILE 270 HG12 0.02 0.08 -0.03 -0.04 1.49 1.52 1x3lA1 ILE 270 HG13 0.02 -0.16 -0.09 -0.04 1.21 0.95 1x3lA1 ILE 270 HG23 0.02 0.08 -0.11 -0.04 0.93 0.88 1x3lA1 ILE 270 HD13 0.03 0.06 -0.28 -0.04 0.88 0.65 1x3lA1 SER 271 H 0.02 0.38 -0.25 -0.55 8.46 8.06 1x3lA1 SER 271 HA 0.03 0.13 0.50 -0.75 4.49 4.39 1x3lA1 SER 271 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 1x3lA1 SER 271 HB3 0.06 -0.09 0.01 -0.04 3.93 3.86 1x3lA1 CYS 272 H 0.01 0.51 -0.09 -0.55 8.50 8.38 1x3lA1 CYS 272 HA 0.01 0.02 0.40 -0.75 4.58 4.25 1x3lA1 CYS 272 HB2 -0.01 0.09 0.14 -0.04 2.97 3.16 1x3lA1 CYS 272 HB3 -0.02 -0.05 -0.02 -0.04 2.97 2.84 1x3lA1 GLU 273 H 0.00 0.50 -0.26 -0.55 8.60 8.29 1x3lA1 GLU 273 HA -0.02 0.01 0.43 -0.75 4.29 3.95 1x3lA1 GLU 273 HB2 0.00 0.14 0.11 -0.04 2.09 2.30 1x3lA1 GLU 273 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.96 1x3lA1 GLU 273 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 1x3lA1 GLU 273 HG3 -0.00 0.26 0.07 -0.04 2.34 2.62 1x3lA1 ALA 274 H 0.01 0.40 -0.28 -0.55 8.40 7.98 1x3lA1 ALA 274 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1x3lA1 ALA 274 HB3 0.02 0.05 0.04 -0.04 1.41 1.47 1x3lA1 ILE 275 H 0.01 0.35 -0.41 -0.55 8.25 7.65 1x3lA1 ILE 275 HA 0.00 0.05 0.41 -0.75 4.18 3.89 1x3lA1 ILE 275 HB 0.01 0.14 0.12 -0.04 1.89 2.11 1x3lA1 ILE 275 HG12 0.06 0.14 -0.01 -0.04 1.49 1.64 1x3lA1 ILE 275 HG13 0.06 0.18 0.02 -0.04 1.21 1.43 1x3lA1 ILE 275 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1x3lA1 ILE 275 HD13 0.13 -0.05 -0.12 -0.04 0.88 0.79 1x3lA1 ALA 276 H -0.03 0.54 -0.10 -0.55 8.40 8.26 1x3lA1 ALA 276 HA -0.08 -0.01 0.30 -0.75 4.34 3.80 1x3lA1 ALA 276 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.30 1x3lA1 ARG 277 H -0.03 0.57 -0.30 -0.55 8.46 8.15 1x3lA1 ARG 277 HA -0.03 0.04 0.42 -0.75 4.34 4.01 1x3lA1 ARG 277 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 1x3lA1 ARG 277 HB3 -0.01 0.09 0.11 -0.04 1.80 1.94 1x3lA1 ARG 277 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.43 1x3lA1 ARG 277 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1x3lA1 ARG 277 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.15 1x3lA1 ARG 277 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1x3lA1 GLU 278 H -0.01 0.46 -0.17 -0.55 8.60 8.32 1x3lA1 GLU 278 HA 0.00 0.04 0.42 -0.75 4.29 4.00 1x3lA1 GLU 278 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1x3lA1 GLU 278 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 1x3lA1 GLU 278 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.18 1x3lA1 GLU 278 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.05 1x3lA1 ALA 279 H -0.03 0.59 -0.21 -0.55 8.40 8.21 1x3lA1 ALA 279 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 1x3lA1 ALA 279 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.25 1x3lA1 GLN 280 H -0.02 0.47 -0.28 -0.55 8.47 8.09 1x3lA1 GLN 280 HA 0.02 0.40 0.50 -0.75 4.36 4.53 1x3lA1 GLN 280 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 1x3lA1 GLN 280 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 1x3lA1 GLN 280 HG2 -0.09 -0.03 0.13 -0.04 2.40 2.37 1x3lA1 GLN 280 HG3 -0.08 0.08 0.11 -0.04 2.39 2.46 1x3lA1 GLN 280 HE21 -0.10 -0.06 0.01 -0.04 6.97 6.78 1x3lA1 GLN 280 HE22 -0.16 -0.05 0.08 -0.04 7.69 7.52 1x3lA1 ARG 281 H 0.01 0.36 -0.26 -0.55 8.46 8.03 1x3lA1 ARG 281 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1x3lA1 ARG 281 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 1x3lA1 ARG 281 HB3 0.01 -0.07 0.05 -0.04 1.80 1.76 1x3lA1 ARG 281 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1x3lA1 ARG 281 HG3 0.00 0.34 0.10 -0.04 1.67 2.07 1x3lA1 ARG 281 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1x3lA1 ARG 281 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1x3lA1 LEU 282 H 0.09 0.38 -0.38 -0.55 8.37 7.92 1x3lA1 LEU 282 HA 0.06 0.09 0.55 -0.75 4.35 4.30 1x3lA1 LEU 282 HB2 0.30 0.06 0.05 -0.04 1.64 2.00 1x3lA1 LEU 282 HB3 0.24 -0.07 0.09 -0.04 1.64 1.86 1x3lA1 LEU 282 HG 0.06 0.18 -0.05 -0.04 1.64 1.79 1x3lA1 LEU 282 HD13 0.04 -0.06 -0.13 -0.04 0.93 0.75 1x3lA1 LEU 282 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1x3lA1 GLY 283 H 0.05 0.42 -0.58 -0.55 8.43 7.77 1x3lA1 GLY 283 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 1x3lA1 GLY 283 HA3 -0.13 0.09 0.66 -0.51 4.01 4.12 1x3lA1 PHE 284 H 0.25 0.44 -0.03 -0.55 8.34 8.45 1x3lA1 PHE 284 HA -0.02 0.26 0.79 -0.75 4.62 4.89 1x3lA1 PHE 284 HB2 -0.04 -0.05 -0.25 -0.04 3.15 2.76 1x3lA1 PHE 284 HB3 -0.04 0.02 -0.20 -0.04 3.06 2.80 1x3lA1 PHE 284 HD2 -0.00 0.04 -0.35 -0.04 7.28 6.93 1x3lA1 PHE 284 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.18 1x3lA1 PHE 284 HZ 0.01 -0.09 -0.10 -0.04 7.32 7.10 1x3lA1 LYS 285 H 0.10 0.45 0.28 -0.55 8.42 8.69 1x3lA1 LYS 285 HA -0.13 0.08 0.67 -0.75 4.32 4.19 1x3lA1 LYS 285 HB2 0.06 0.09 0.20 -0.04 1.87 2.17 1x3lA1 LYS 285 HB3 -0.17 -0.06 0.03 -0.04 1.79 1.56 1x3lA1 LYS 285 HG2 0.02 0.09 0.01 -0.04 1.46 1.54 1x3lA1 LYS 285 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 1x3lA1 LYS 285 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.60 1x3lA1 LYS 285 HD3 -0.06 0.05 0.03 -0.04 1.68 1.66 1x3lA1 LYS 285 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1x3lA1 LYS 285 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1x3lA1 ALA 286 H -0.45 0.23 0.16 -0.55 8.40 7.80 1x3lA1 ALA 286 HA -0.25 0.30 1.08 -0.75 4.34 4.71 1x3lA1 ALA 286 HB3 -0.16 -0.01 -0.06 -0.04 1.41 1.14 1x3lA1 TYR 287 H -0.16 0.62 0.35 -0.55 8.29 8.55 1x3lA1 TYR 287 HA -0.16 0.17 0.94 -0.75 4.56 4.76 1x3lA1 TYR 287 HB2 -0.42 -0.05 0.04 -0.04 3.06 2.59 1x3lA1 TYR 287 HB3 -0.20 0.02 -0.08 -0.04 2.98 2.68 1x3lA1 TYR 287 HD2 -0.51 0.00 -0.11 -0.04 7.15 6.49 1x3lA1 TYR 287 HE2 -0.26 0.03 -0.10 -0.04 6.85 6.47 1x3lA1 ILE 288 H -0.01 0.25 0.11 -0.55 8.25 8.05 1x3lA1 ILE 288 HA -0.11 0.08 0.86 -0.75 4.18 4.26 1x3lA1 ILE 288 HB -0.02 0.04 0.15 -0.04 1.89 2.01 1x3lA1 ILE 288 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.31 1x3lA1 ILE 288 HG13 -0.06 -0.00 -0.12 -0.04 1.21 0.98 1x3lA1 ILE 288 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 1x3lA1 ILE 288 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 1x3lA1 MET 289 H -0.32 0.60 0.37 -0.55 8.47 8.58 1x3lA1 MET 289 HA -0.07 0.11 0.50 -0.75 4.52 4.31 1x3lA1 MET 289 HB2 -0.80 -0.03 0.08 -0.04 2.15 1.37 1x3lA1 MET 289 HB3 -0.16 -0.02 0.04 -0.04 2.03 1.85 1x3lA1 MET 289 HG2 -0.71 0.00 0.05 -0.04 2.63 1.94 1x3lA1 MET 289 HG3 -1.11 -0.03 -0.06 -0.04 2.56 1.31 1x3lA1 MET 289 HE3 0.14 -0.00 -0.04 -0.04 2.10 2.16 1x3lA1 THR 290 H -0.08 0.34 0.21 -0.55 8.28 8.19 1x3lA1 THR 290 HA 0.01 0.14 0.35 -0.75 4.39 4.14 1x3lA1 THR 290 HB 0.06 0.34 0.03 -0.04 4.32 4.71 1x3lA1 THR 290 HG23 0.16 0.00 -0.13 -0.04 1.22 1.21 1x3lA1 THR 291 H 0.02 0.19 0.17 -0.55 8.28 8.10 1x3lA1 THR 291 HA 0.02 0.10 0.87 -0.75 4.39 4.63 1x3lA1 THR 291 HB 0.01 -0.10 0.12 -0.04 4.32 4.30 1x3lA1 THR 291 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 1x3lA1 THR 292 H 0.03 0.03 0.07 -0.55 8.28 7.86 1x3lA1 THR 292 HA 0.02 0.14 0.88 -0.75 4.39 4.68 1x3lA1 THR 292 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1x3lA1 THR 292 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.01 1x3lA1 LEU 293 H 0.05 0.67 0.09 -0.55 8.37 8.64 1x3lA1 LEU 293 HA 0.05 0.07 0.42 -0.75 4.35 4.14 1x3lA1 LEU 293 HB2 0.12 0.01 -0.08 -0.04 1.64 1.65 1x3lA1 LEU 293 HB3 0.06 -0.05 -0.30 -0.04 1.64 1.30 1x3lA1 LEU 293 HG 0.04 -0.01 -0.45 -0.04 1.64 1.17 1x3lA1 LEU 293 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1x3lA1 LEU 293 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.56 1x3lA1 GLU 294 H 0.03 0.32 0.24 -0.55 8.60 8.65 1x3lA1 GLU 294 HA 0.02 0.19 0.59 -0.75 4.29 4.34 1x3lA1 GLU 294 HB2 0.02 0.03 0.02 -0.04 2.09 2.11 1x3lA1 GLU 294 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 1x3lA1 GLU 294 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1x3lA1 GLU 294 HG3 0.02 0.08 -0.72 -0.04 2.34 1.68 1x3lA1 GLY 295 H 0.02 0.20 0.20 -0.55 8.43 8.30 1x3lA1 GLY 295 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 1x3lA1 GLY 295 HA3 0.05 0.26 0.91 -0.51 4.01 4.72 1x3lA1 GLU 296 H 0.05 0.20 0.14 -0.55 8.60 8.45 1x3lA1 GLU 296 HA 0.02 0.29 0.63 -0.75 4.29 4.47 1x3lA1 GLU 296 HB2 0.04 0.10 0.17 -0.04 2.09 2.35 1x3lA1 GLU 296 HB3 0.04 -0.06 0.15 -0.04 1.99 2.08 1x3lA1 GLU 296 HG2 0.03 0.11 0.06 -0.04 2.34 2.50 1x3lA1 GLU 296 HG3 0.03 -0.23 -0.00 -0.04 2.34 2.09 1x3lA1 ALA 297 H 0.01 0.68 0.32 -0.55 8.40 8.87 1x3lA1 ALA 297 HA -0.00 0.05 0.28 -0.75 4.34 3.92 1x3lA1 ALA 297 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1x3lA1 LYS 298 H 0.01 0.13 -0.10 -0.55 8.42 7.91 1x3lA1 LYS 298 HA -0.04 0.15 0.23 -0.75 4.32 3.91 1x3lA1 LYS 298 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1x3lA1 LYS 298 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.74 1x3lA1 LYS 298 HG2 -0.09 0.02 -0.37 -0.04 1.46 0.98 1x3lA1 LYS 298 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.36 1x3lA1 LYS 298 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1x3lA1 LYS 298 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1x3lA1 LYS 298 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.91 1x3lA1 LYS 298 HE3 -0.07 0.01 -0.08 -0.04 2.99 2.80 1x3lA1 ASP 299 H -0.06 0.08 -0.36 -0.55 8.40 7.51 1x3lA1 ASP 299 HA -0.42 0.09 0.46 -0.75 4.63 4.01 1x3lA1 ASP 299 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1x3lA1 ASP 299 HB3 -0.17 0.05 0.02 -0.04 2.70 2.57 1x3lA1 ALA 300 H -0.03 0.45 -0.18 -0.55 8.40 8.09 1x3lA1 ALA 300 HA 0.15 0.05 0.35 -0.75 4.34 4.13 1x3lA1 ALA 300 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1x3lA1 GLY 301 H -0.10 0.45 -0.30 -0.55 8.43 7.94 1x3lA1 GLY 301 HA2 -0.10 -0.00 0.34 -0.51 4.01 3.75 1x3lA1 GLY 301 HA3 -0.08 0.17 0.31 -0.51 4.01 3.90 1x3lA1 LEU 302 H -0.27 0.30 -0.23 -0.55 8.37 7.62 1x3lA1 LEU 302 HA -0.15 0.08 0.42 -0.75 4.35 3.94 1x3lA1 LEU 302 HB2 -0.63 0.06 0.14 -0.04 1.64 1.17 1x3lA1 LEU 302 HB3 -0.31 0.00 -0.01 -0.04 1.64 1.28 1x3lA1 LEU 302 HG -0.20 0.10 -0.00 -0.04 1.64 1.50 1x3lA1 LEU 302 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.63 1x3lA1 LEU 302 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.71 1x3lA1 PHE 303 H -0.35 0.51 -0.19 -0.55 8.34 7.77 1x3lA1 PHE 303 HA -0.04 0.07 0.45 -0.75 4.62 4.36 1x3lA1 PHE 303 HB2 -0.09 0.03 0.12 -0.04 3.15 3.17 1x3lA1 PHE 303 HB3 -0.04 -0.01 -0.00 -0.04 3.06 2.97 1x3lA1 PHE 303 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.04 1x3lA1 PHE 303 HE2 -0.01 -0.04 -0.07 -0.04 7.38 7.22 1x3lA1 PHE 303 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1x3lA1 ILE 304 H -0.08 0.62 -0.06 -0.55 8.25 8.19 1x3lA1 ILE 304 HA -0.16 0.04 0.39 -0.75 4.18 3.70 1x3lA1 ILE 304 HB -0.19 0.06 0.05 -0.04 1.89 1.77 1x3lA1 ILE 304 HG12 -1.76 -0.02 -0.05 -0.04 1.49 -0.39 1x3lA1 ILE 304 HG13 -0.47 0.05 0.02 -0.04 1.21 0.77 1x3lA1 ILE 304 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 1x3lA1 ILE 304 HD13 -0.44 -0.03 -0.15 -0.04 0.88 0.21 1x3lA1 GLY 305 H -0.06 0.46 -0.37 -0.55 8.43 7.91 1x3lA1 GLY 305 HA2 -0.01 0.00 0.31 -0.51 4.01 3.81 1x3lA1 GLY 305 HA3 -0.04 0.10 0.27 -0.51 4.01 3.84 1x3lA1 SER 306 H 0.02 0.39 -0.34 -0.55 8.46 7.98 1x3lA1 SER 306 HA 0.01 0.04 0.42 -0.75 4.49 4.22 1x3lA1 SER 306 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 1x3lA1 SER 306 HB3 0.05 0.00 0.14 -0.04 3.93 4.08 1x3lA1 ILE 307 H 0.07 0.38 -0.24 -0.55 8.25 7.90 1x3lA1 ILE 307 HA 0.05 0.07 0.53 -0.75 4.18 4.08 1x3lA1 ILE 307 HB 0.16 0.09 0.12 -0.04 1.89 2.22 1x3lA1 ILE 307 HG12 0.07 -0.01 0.01 -0.04 1.49 1.53 1x3lA1 ILE 307 HG13 0.10 0.14 0.05 -0.04 1.21 1.45 1x3lA1 ILE 307 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.94 1x3lA1 ILE 307 HD13 0.22 -0.03 -0.05 -0.04 0.88 0.98 1x3lA1 VAL 308 H 0.07 0.48 -0.16 -0.55 8.24 8.08 1x3lA1 VAL 308 HA 0.10 0.01 0.33 -0.75 4.13 3.81 1x3lA1 VAL 308 HB 0.04 0.13 0.07 -0.04 2.12 2.32 1x3lA1 VAL 308 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1x3lA1 VAL 308 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 1x3lA1 GLN 309 H 0.03 0.43 -0.32 -0.55 8.47 8.07 1x3lA1 GLN 309 HA 0.02 0.05 0.40 -0.75 4.36 4.07 1x3lA1 GLN 309 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 1x3lA1 GLN 309 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 1x3lA1 GLN 309 HG2 -0.01 0.13 0.13 -0.04 2.40 2.61 1x3lA1 GLN 309 HG3 -0.00 0.11 0.03 -0.04 2.39 2.49 1x3lA1 GLN 309 HE21 -0.03 -0.09 0.02 -0.04 6.97 6.83 1x3lA1 GLN 309 HE22 -0.02 0.09 0.07 -0.04 7.69 7.78 1x3lA1 GLU 310 H 0.03 0.42 -0.13 -0.55 8.60 8.37 1x3lA1 GLU 310 HA 0.01 -0.03 0.44 -0.75 4.29 3.95 1x3lA1 GLU 310 HB2 0.01 0.03 0.19 -0.04 2.09 2.28 1x3lA1 GLU 310 HB3 0.01 0.15 0.23 -0.04 1.99 2.33 1x3lA1 GLU 310 HG2 -0.03 -0.07 -0.08 -0.04 2.34 2.12 1x3lA1 GLU 310 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 1x3lA1 ILE 311 H 0.05 0.48 -0.16 -0.55 8.25 8.07 1x3lA1 ILE 311 HA 0.04 0.01 0.40 -0.75 4.18 3.88 1x3lA1 ILE 311 HB 0.10 0.05 0.10 -0.04 1.89 2.09 1x3lA1 ILE 311 HG12 0.11 -0.12 -0.27 -0.04 1.49 1.16 1x3lA1 ILE 311 HG13 0.08 0.20 -0.01 -0.04 1.21 1.43 1x3lA1 ILE 311 HG23 0.13 0.04 -0.27 -0.04 0.93 0.79 1x3lA1 ILE 311 HD13 0.26 -0.04 -0.21 -0.04 0.88 0.84 1x3lA1 ALA 312 H 0.05 0.56 -0.07 -0.55 8.40 8.39 1x3lA1 ALA 312 HA 0.05 0.03 0.45 -0.75 4.34 4.12 1x3lA1 ALA 312 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1x3lA1 GLU 313 H 0.02 0.43 -0.26 -0.55 8.60 8.25 1x3lA1 GLU 313 HA 0.02 0.07 0.71 -0.75 4.29 4.33 1x3lA1 GLU 313 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1x3lA1 GLU 313 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 1x3lA1 GLU 313 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.21 1x3lA1 GLU 313 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 1x3lA1 ARG 314 H 0.01 0.70 0.16 -0.55 8.46 8.78 1x3lA1 ARG 314 HA 0.01 0.19 0.96 -0.75 4.34 4.75 1x3lA1 ARG 314 HB2 -0.00 0.05 0.05 -0.04 1.90 1.95 1x3lA1 ARG 314 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 1x3lA1 ARG 314 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 1x3lA1 ARG 314 HG3 0.00 -0.08 -0.43 -0.04 1.67 1.12 1x3lA1 ARG 314 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1x3lA1 ARG 314 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1x3lA1 GLY 315 H 0.03 0.39 0.09 -0.55 8.43 8.40 1x3lA1 GLY 315 HA2 0.05 0.15 0.43 -0.51 4.01 4.13 1x3lA1 GLY 315 HA3 0.03 -0.02 0.40 -0.51 4.01 3.91 1x3lA1 ARG 316 H -0.00 0.27 -0.20 -0.55 8.46 7.97 1x3lA1 ARG 316 HA -0.09 0.09 0.31 -0.75 4.34 3.90 1x3lA1 ARG 316 HB2 -0.09 -0.04 -0.03 -0.04 1.90 1.69 1x3lA1 ARG 316 HB3 -0.04 0.13 -0.29 -0.04 1.80 1.56 1x3lA1 ARG 316 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.43 1x3lA1 ARG 316 HG3 -0.05 -0.05 -0.28 -0.04 1.67 1.25 1x3lA1 ARG 316 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1x3lA1 ARG 316 HD3 -0.02 0.09 -0.10 -0.04 3.22 3.14 1x3lA1 PRO 317 HA -0.28 0.08 0.29 -0.51 4.44 4.02 1x3lA1 PRO 317 HB2 -0.98 0.03 -0.00 -0.04 2.28 1.29 1x3lA1 PRO 317 HB3 -0.36 0.00 0.07 -0.04 2.02 1.69 1x3lA1 PRO 317 HG2 -0.87 0.03 -0.07 -0.04 2.03 1.09 1x3lA1 PRO 317 HG3 -0.34 -0.01 0.02 -0.04 2.03 1.66 1x3lA1 PRO 317 HD2 -0.09 0.16 0.29 -0.04 3.68 4.01 1x3lA1 PRO 317 HD3 -0.13 0.05 0.19 -0.04 3.65 3.71 1x3lA1 PHE 318 H -0.11 0.20 -0.28 -0.55 8.34 7.60 1x3lA1 PHE 318 HA -0.04 0.20 0.79 -0.75 4.62 4.82 1x3lA1 PHE 318 HB2 0.04 -0.04 -0.25 -0.04 3.15 2.86 1x3lA1 PHE 318 HB3 0.07 0.09 -0.08 -0.04 3.06 3.10 1x3lA1 PHE 318 HD2 -0.20 0.04 -0.13 -0.04 7.28 6.94 1x3lA1 PHE 318 HE2 -0.46 -0.03 -0.11 -0.04 7.38 6.75 1x3lA1 PHE 318 HZ -0.40 -0.03 -0.10 -0.04 7.32 6.75 1x3lA1 GLU 319 H 0.20 0.11 0.06 -0.55 8.60 8.42 1x3lA1 GLU 319 HA 0.09 0.13 0.70 -0.75 4.29 4.45 1x3lA1 GLU 319 HB2 0.10 -0.07 0.10 -0.04 2.09 2.18 1x3lA1 GLU 319 HB3 0.07 0.13 0.03 -0.04 1.99 2.17 1x3lA1 GLU 319 HG2 0.06 0.01 0.01 -0.04 2.34 2.39 1x3lA1 GLU 319 HG3 0.05 -0.07 0.04 -0.04 2.34 2.32 1x3lA1 PRO 320 HA 0.13 -0.02 0.21 -0.51 4.44 4.26 1x3lA1 PRO 320 HB2 0.06 0.01 -0.30 -0.04 2.28 2.01 1x3lA1 PRO 320 HB3 0.10 -0.02 -0.34 -0.04 2.02 1.72 1x3lA1 PRO 320 HG2 0.07 -0.01 -0.28 -0.04 2.03 1.77 1x3lA1 PRO 320 HG3 0.10 -0.01 -0.24 -0.04 2.03 1.84 1x3lA1 PRO 320 HD2 0.06 0.06 0.13 -0.04 3.68 3.89 1x3lA1 PRO 320 HD3 0.08 0.21 0.23 -0.04 3.65 4.13 1x3lA1 PRO 321 HA 0.15 0.22 0.52 -0.51 4.44 4.82 1x3lA1 PRO 321 HB2 -0.36 -0.04 0.04 -0.04 2.28 1.88 1x3lA1 PRO 321 HB3 -0.11 0.09 0.22 -0.04 2.02 2.18 1x3lA1 PRO 321 HG2 -0.14 0.01 0.26 -0.04 2.03 2.12 1x3lA1 PRO 321 HG3 -0.23 0.05 0.16 -0.04 2.03 1.96 1x3lA1 PRO 321 HD2 -0.02 0.10 0.40 -0.04 3.68 4.12 1x3lA1 PRO 321 HD3 -0.04 0.06 0.21 -0.04 3.65 3.84 1x3lA1 VAL 322 H 0.25 0.60 0.39 -0.55 8.24 8.93 1x3lA1 VAL 322 HA 0.21 0.26 0.98 -0.75 4.13 4.82 1x3lA1 VAL 322 HB 0.18 0.24 -0.34 -0.04 2.12 2.16 1x3lA1 VAL 322 HG13 0.19 -0.04 -0.23 -0.04 0.97 0.85 1x3lA1 VAL 322 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.80 1x3lA1 VAL 323 H 0.01 0.69 0.36 -0.55 8.24 8.75 1x3lA1 VAL 323 HA -0.05 0.28 1.08 -0.75 4.13 4.69 1x3lA1 VAL 323 HB -0.13 0.00 0.06 -0.04 2.12 2.02 1x3lA1 VAL 323 HG13 -0.10 -0.03 -0.24 -0.04 0.97 0.56 1x3lA1 VAL 323 HG23 -0.48 -0.01 -0.19 -0.04 0.95 0.23 1x3lA1 LEU 324 H 0.04 0.68 0.38 -0.55 8.37 8.92 1x3lA1 LEU 324 HA -0.07 0.26 1.09 -0.75 4.35 4.88 1x3lA1 LEU 324 HB2 0.18 -0.03 0.12 -0.04 1.64 1.87 1x3lA1 LEU 324 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 1x3lA1 LEU 324 HG 0.10 0.03 -0.07 -0.04 1.64 1.66 1x3lA1 LEU 324 HD13 0.16 0.01 -0.45 -0.04 0.93 0.61 1x3lA1 LEU 324 HD23 0.31 -0.01 -0.12 -0.04 0.89 1.03 1x3lA1 VAL 325 H -0.23 0.64 0.47 -0.55 8.24 8.58 1x3lA1 VAL 325 HA 0.02 0.34 1.22 -0.75 4.13 4.96 1x3lA1 VAL 325 HB -0.08 -0.09 0.16 -0.04 2.12 2.07 1x3lA1 VAL 325 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1x3lA1 VAL 325 HG23 -0.04 0.04 -0.24 -0.04 0.95 0.67 1x3lA1 PHE 326 H 0.23 0.68 0.35 -0.55 8.34 9.04 1x3lA1 PHE 326 HA 0.02 0.13 1.04 -0.75 4.62 5.05 1x3lA1 PHE 326 HB2 0.01 -0.06 0.16 -0.04 3.15 3.22 1x3lA1 PHE 326 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.99 1x3lA1 PHE 326 HD2 0.04 0.06 -0.12 -0.04 7.28 7.22 1x3lA1 PHE 326 HE2 0.06 0.05 -0.12 -0.04 7.38 7.33 1x3lA1 PHE 326 HZ 0.08 0.06 -0.08 -0.04 7.32 7.35 1x3lA1 GLY 327 H 0.07 0.76 0.31 -0.55 8.43 9.03 1x3lA1 GLY 327 HA2 0.00 0.29 1.15 -0.51 4.01 4.94 1x3lA1 GLY 327 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1x3lA1 GLY 328 H -0.02 0.72 0.34 -0.55 8.43 8.92 1x3lA1 GLY 328 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1x3lA1 GLY 328 HA3 0.02 0.20 0.63 -0.51 4.01 4.35 1x3lA1 GLU 329 H 0.01 0.73 0.09 -0.55 8.60 8.88 1x3lA1 GLU 329 HA -0.01 -0.04 0.63 -0.75 4.29 4.12 1x3lA1 GLU 329 HB2 -0.00 0.00 -0.11 -0.04 2.09 1.93 1x3lA1 GLU 329 HB3 0.00 0.01 0.15 -0.04 1.99 2.12 1x3lA1 GLU 329 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 1x3lA1 GLU 329 HG3 -0.00 0.17 -0.01 -0.04 2.34 2.46 1x3lA1 THR 330 H -0.01 0.03 0.02 -0.55 8.28 7.78 1x3lA1 THR 330 HA 0.01 0.15 0.71 -0.75 4.39 4.51 1x3lA1 THR 330 HB 0.01 0.06 -0.04 -0.04 4.32 4.31 1x3lA1 THR 330 HG23 0.01 0.00 -0.31 -0.04 1.22 0.88 1x3lA1 THR 331 H 0.01 0.61 0.36 -0.55 8.28 8.70 1x3lA1 THR 331 HA -0.01 0.17 0.92 -0.75 4.39 4.72 1x3lA1 THR 331 HB -0.01 0.07 -0.01 -0.04 4.32 4.33 1x3lA1 THR 331 HG23 0.00 0.03 -0.20 -0.04 1.22 1.00 1x3lA1 VAL 332 H -0.03 0.30 0.16 -0.55 8.24 8.11 1x3lA1 VAL 332 HA -0.02 0.03 0.97 -0.75 4.13 4.36 1x3lA1 VAL 332 HB -0.09 0.07 0.06 -0.04 2.12 2.13 1x3lA1 VAL 332 HG13 -0.21 0.03 -0.21 -0.04 0.97 0.54 1x3lA1 VAL 332 HG23 0.01 -0.04 -0.26 -0.04 0.95 0.61 1x3lA1 THR 333 H -0.03 0.11 0.10 -0.55 8.28 7.91 1x3lA1 THR 333 HA -0.06 0.14 0.68 -0.75 4.39 4.40 1x3lA1 THR 333 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 1x3lA1 THR 333 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 1x3lA1 ILE 334 H -0.10 0.25 0.14 -0.55 8.25 7.99 1x3lA1 ILE 334 HA -0.18 0.18 0.92 -0.75 4.18 4.34 1x3lA1 ILE 334 HB -0.10 0.03 0.08 -0.04 1.89 1.87 1x3lA1 ILE 334 HG12 -0.72 0.01 -0.26 -0.04 1.49 0.49 1x3lA1 ILE 334 HG13 -0.29 -0.06 -0.37 -0.04 1.21 0.45 1x3lA1 ILE 334 HG23 -0.02 0.04 -0.40 -0.04 0.93 0.50 1x3lA1 ILE 334 HD13 -0.11 0.02 -0.07 -0.04 0.88 0.68 1x3lA1 GLU 335 H 0.05 0.22 -0.02 -0.55 8.60 8.31 1x3lA1 GLU 335 HA 0.01 0.18 0.84 -0.75 4.29 4.56 1x3lA1 GLU 335 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.03 1x3lA1 GLU 335 HB3 0.04 0.01 0.20 -0.04 1.99 2.19 1x3lA1 GLU 335 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1x3lA1 GLU 335 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1x3lA1 GLY 336 H 0.00 0.41 -0.11 -0.55 8.43 8.19 1x3lA1 GLY 336 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1x3lA1 GLY 336 HA3 0.02 0.10 0.73 -0.51 4.01 4.36 1x3lA1 LYS 337 H 0.02 0.10 0.14 -0.55 8.42 8.12 1x3lA1 LYS 337 HA 0.01 0.13 0.68 -0.75 4.32 4.38 1x3lA1 LYS 337 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 1x3lA1 LYS 337 HB3 0.01 0.11 0.06 -0.04 1.79 1.93 1x3lA1 LYS 337 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1x3lA1 LYS 337 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 1x3lA1 LYS 337 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1x3lA1 LYS 337 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1x3lA1 LYS 337 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1x3lA1 LYS 337 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1x3lA1 GLY 338 H 0.04 -0.07 0.02 -0.55 8.43 7.88 1x3lA1 GLY 338 HA2 0.10 0.07 0.28 -0.51 4.01 3.95 1x3lA1 GLY 338 HA3 0.06 0.08 0.40 -0.51 4.01 4.03 1x3lA1 GLY 339 H 0.10 0.33 0.16 -0.55 8.43 8.48 1x3lA1 GLY 339 HA2 0.03 0.12 0.74 -0.51 4.01 4.39 1x3lA1 GLY 339 HA3 0.05 -0.12 0.29 -0.51 4.01 3.71 1x3lA1 LYS 340 H 0.04 0.03 0.23 -0.55 8.42 8.17 1x3lA1 LYS 340 HA -0.03 0.24 0.76 -0.75 4.32 4.53 1x3lA1 LYS 340 HB2 -0.03 0.07 0.11 -0.04 1.87 1.97 1x3lA1 LYS 340 HB3 0.04 -0.17 0.09 -0.04 1.79 1.70 1x3lA1 LYS 340 HG2 -0.43 -0.08 -0.05 -0.04 1.46 0.86 1x3lA1 LYS 340 HG3 -0.20 0.15 0.07 -0.04 1.46 1.43 1x3lA1 LYS 340 HD2 -0.16 0.04 0.01 -0.04 1.69 1.53 1x3lA1 LYS 340 HD3 -0.74 -0.08 -0.05 -0.04 1.68 0.76 1x3lA1 LYS 340 HE2 -0.23 0.09 0.04 -0.04 2.99 2.85 1x3lA1 LYS 340 HE3 -0.31 0.01 0.01 -0.04 2.99 2.66 1x3lA1 GLY 341 H -0.01 0.41 0.20 -0.55 8.43 8.48 1x3lA1 GLY 341 HA2 0.15 -0.02 0.22 -0.51 4.01 3.85 1x3lA1 GLY 341 HA3 0.09 -0.03 0.47 -0.51 4.01 4.03 1x3lA1 GLY 342 H 0.06 0.15 0.07 -0.55 8.43 8.16 1x3lA1 GLY 342 HA2 0.01 0.21 0.40 -0.51 4.01 4.12 1x3lA1 GLY 342 HA3 0.02 0.11 -0.04 -0.51 4.01 3.59 1x3lA1 PRO 343 HA 0.01 0.03 0.27 -0.51 4.44 4.24 1x3lA1 PRO 343 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 1x3lA1 PRO 343 HB3 -0.00 0.03 -0.24 -0.04 2.02 1.76 1x3lA1 PRO 343 HG2 -0.00 0.20 0.13 -0.04 2.03 2.32 1x3lA1 PRO 343 HG3 -0.01 -0.05 0.07 -0.04 2.03 2.01 1x3lA1 PRO 343 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 1x3lA1 PRO 343 HD3 -0.00 0.21 0.23 -0.04 3.65 4.05 1x3lA1 ASN 344 H 0.01 0.23 -0.09 -0.55 8.53 8.13 1x3lA1 ASN 344 HA 0.00 0.07 0.27 -0.75 4.76 4.34 1x3lA1 ASN 344 HB2 0.02 0.05 0.01 -0.04 2.88 2.92 1x3lA1 ASN 344 HB3 0.03 0.24 -0.24 -0.04 2.79 2.78 1x3lA1 ASN 344 HD21 -0.04 0.01 -0.21 -0.04 7.03 6.76 1x3lA1 ASN 344 HD22 0.00 0.12 -0.03 -0.04 7.74 7.79 1x3lA1 GLN 345 H 0.02 0.09 -0.51 -0.55 8.47 7.53 1x3lA1 GLN 345 HA 0.00 0.11 0.29 -0.75 4.36 4.01 1x3lA1 GLN 345 HB2 0.04 -0.07 -0.05 -0.04 2.15 2.04 1x3lA1 GLN 345 HB3 0.03 0.02 -0.19 -0.04 2.02 1.84 1x3lA1 GLN 345 HG2 -0.02 0.17 -0.27 -0.04 2.40 2.23 1x3lA1 GLN 345 HG3 0.01 -0.08 -0.24 -0.04 2.39 2.04 1x3lA1 GLN 345 HE21 0.11 0.13 -0.23 -0.04 6.97 6.94 1x3lA1 GLN 345 HE22 0.04 -0.03 -0.27 -0.04 7.69 7.39 1x3lA1 GLU 346 H 0.02 0.45 -0.26 -0.55 8.60 8.26 1x3lA1 GLU 346 HA 0.02 0.04 0.46 -0.75 4.29 4.06 1x3lA1 GLU 346 HB2 0.03 0.09 0.06 -0.04 2.09 2.24 1x3lA1 GLU 346 HB3 0.03 -0.08 -0.09 -0.04 1.99 1.81 1x3lA1 GLU 346 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.31 1x3lA1 GLU 346 HG3 0.08 -0.01 -0.06 -0.04 2.34 2.31 1x3lA1 ILE 347 H 0.00 0.41 -0.21 -0.55 8.25 7.90 1x3lA1 ILE 347 HA -0.04 0.09 0.29 -0.75 4.18 3.77 1x3lA1 ILE 347 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1x3lA1 ILE 347 HG12 -0.03 0.09 -0.05 -0.04 1.49 1.46 1x3lA1 ILE 347 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1x3lA1 ILE 347 HG23 -0.04 0.01 -0.33 -0.04 0.93 0.52 1x3lA1 ILE 347 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.60 1x3lA1 ALA 348 H 0.00 0.49 -0.17 -0.55 8.40 8.18 1x3lA1 ALA 348 HA 0.00 0.07 0.27 -0.75 4.34 3.92 1x3lA1 ALA 348 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1x3lA1 LEU 349 H 0.00 0.52 -0.17 -0.55 8.37 8.17 1x3lA1 LEU 349 HA 0.02 0.05 0.34 -0.75 4.35 4.00 1x3lA1 LEU 349 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1x3lA1 LEU 349 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1x3lA1 LEU 349 HG 0.02 0.00 -0.21 -0.04 1.64 1.41 1x3lA1 LEU 349 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1x3lA1 LEU 349 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1x3lA1 SER 350 H -0.01 0.56 -0.27 -0.55 8.46 8.20 1x3lA1 SER 350 HA -0.03 -0.03 0.33 -0.75 4.49 4.02 1x3lA1 SER 350 HB2 -0.04 -0.05 0.16 -0.04 3.95 3.98 1x3lA1 SER 350 HB3 -0.06 0.05 0.14 -0.04 3.93 4.01 1x3lA1 ALA 351 H -0.03 0.40 -0.40 -0.55 8.40 7.81 1x3lA1 ALA 351 HA -0.06 0.08 0.40 -0.75 4.34 4.00 1x3lA1 ALA 351 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1x3lA1 THR 352 H 0.01 0.36 -0.41 -0.55 8.28 7.68 1x3lA1 THR 352 HA 0.02 0.04 0.21 -0.75 4.39 3.92 1x3lA1 THR 352 HB 0.17 -0.16 -0.05 -0.04 4.32 4.23 1x3lA1 THR 352 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 1x3lA1 ARG 353 H -0.10 0.23 -0.23 -0.55 8.46 7.80 1x3lA1 ARG 353 HA -0.82 0.02 0.44 -0.75 4.34 3.24 1x3lA1 ARG 353 HB2 -0.45 -0.06 0.09 -0.04 1.90 1.43 1x3lA1 ARG 353 HB3 -0.25 0.05 0.06 -0.04 1.80 1.62 1x3lA1 ARG 353 HG2 -0.33 0.07 -0.15 -0.04 1.67 1.22 1x3lA1 ARG 353 HG3 -0.98 -0.01 0.06 -0.04 1.67 0.70 1x3lA1 ARG 353 HD2 -0.24 -0.08 0.01 -0.04 3.22 2.87 1x3lA1 ARG 353 HD3 -0.16 0.01 -0.02 -0.04 3.22 3.01 1x3lA1 LYS 354 H -0.12 0.16 -0.16 -0.55 8.42 7.74 1x3lA1 LYS 354 HA -0.10 0.09 0.42 -0.75 4.32 3.98 1x3lA1 LYS 354 HB2 -0.06 0.03 0.07 -0.04 1.87 1.86 1x3lA1 LYS 354 HB3 -0.04 0.10 -0.12 -0.04 1.79 1.69 1x3lA1 LYS 354 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.39 1x3lA1 LYS 354 HG3 -0.09 -0.08 -0.01 -0.04 1.46 1.24 1x3lA1 LYS 354 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.61 1x3lA1 LYS 354 HD3 -0.03 -0.01 -0.23 -0.04 1.68 1.36 1x3lA1 LYS 354 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.82 1x3lA1 LYS 354 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 1x3lA1 ILE 355 H -0.05 0.28 -0.38 -0.55 8.25 7.56 1x3lA1 ILE 355 HA -0.00 0.26 0.85 -0.75 4.18 4.53 1x3lA1 ILE 355 HB 0.02 -0.08 -0.02 -0.04 1.89 1.77 1x3lA1 ILE 355 HG12 0.00 0.14 -0.19 -0.04 1.49 1.40 1x3lA1 ILE 355 HG13 0.02 0.02 -0.45 -0.04 1.21 0.76 1x3lA1 ILE 355 HG23 0.01 0.02 -0.17 -0.04 0.93 0.74 1x3lA1 ILE 355 HD13 0.02 -0.04 -0.39 -0.04 0.88 0.44 1x3lA1 SER 356 H -0.06 0.30 -0.33 -0.55 8.46 7.82 1x3lA1 SER 356 HA 0.05 -0.05 0.53 -0.75 4.49 4.27 1x3lA1 SER 356 HB2 -0.04 -0.02 0.22 -0.04 3.95 4.07 1x3lA1 SER 356 HB3 -0.05 0.11 0.15 -0.04 3.93 4.10 1x3lA1 ASP 357 H 0.05 0.70 0.48 -0.55 8.40 9.07 1x3lA1 ASP 357 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1x3lA1 ASP 357 HB2 0.02 0.30 0.03 -0.04 2.71 3.02 1x3lA1 ASP 357 HB3 0.02 -0.03 0.20 -0.04 2.70 2.86 1x3lA1 LEU 358 H 0.03 0.43 -0.24 -0.55 8.37 8.04 1x3lA1 LEU 358 HA 0.03 0.20 0.84 -0.75 4.35 4.66 1x3lA1 LEU 358 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 1x3lA1 LEU 358 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1x3lA1 LEU 358 HG 0.01 0.16 -0.28 -0.04 1.64 1.49 1x3lA1 LEU 358 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1x3lA1 LEU 358 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1x3lA1 GLU 359 H 0.04 0.30 0.14 -0.55 8.60 8.54 1x3lA1 GLU 359 HA 0.04 0.05 0.69 -0.75 4.29 4.31 1x3lA1 GLU 359 HB2 0.05 0.14 0.33 -0.04 2.09 2.57 1x3lA1 GLU 359 HB3 0.05 -0.08 0.21 -0.04 1.99 2.13 1x3lA1 GLU 359 HG2 0.03 0.08 0.03 -0.04 2.34 2.44 1x3lA1 GLU 359 HG3 0.03 0.04 0.02 -0.04 2.34 2.40 1x3lA1 ALA 360 H 0.04 0.42 -0.03 -0.55 8.40 8.28 1x3lA1 ALA 360 HA 0.06 0.28 0.99 -0.75 4.34 4.92 1x3lA1 ALA 360 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1x3lA1 LEU 361 H 0.04 0.62 0.43 -0.55 8.37 8.91 1x3lA1 LEU 361 HA 0.03 0.19 0.99 -0.75 4.35 4.80 1x3lA1 LEU 361 HB2 0.02 -0.06 -0.15 -0.04 1.64 1.42 1x3lA1 LEU 361 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 1x3lA1 LEU 361 HG 0.02 0.20 0.01 -0.04 1.64 1.83 1x3lA1 LEU 361 HD13 0.01 0.00 -0.23 -0.04 0.93 0.67 1x3lA1 LEU 361 HD23 0.01 -0.01 -0.33 -0.04 0.89 0.52 1x3lA1 ILE 362 H 0.03 0.70 0.34 -0.55 8.25 8.77 1x3lA1 ILE 362 HA 0.05 0.39 1.07 -0.75 4.18 4.94 1x3lA1 ILE 362 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 1x3lA1 ILE 362 HG12 0.05 0.04 -0.02 -0.04 1.49 1.52 1x3lA1 ILE 362 HG13 0.04 -0.02 -0.41 -0.04 1.21 0.78 1x3lA1 ILE 362 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 1x3lA1 ILE 362 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.64 1x3lA1 VAL 363 H 0.08 0.63 0.29 -0.55 8.24 8.69 1x3lA1 VAL 363 HA 0.06 0.28 1.12 -0.75 4.13 4.84 1x3lA1 VAL 363 HB 0.02 -0.02 -0.05 -0.04 2.12 2.04 1x3lA1 VAL 363 HG13 0.09 0.02 0.05 -0.04 0.97 1.08 1x3lA1 VAL 363 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 1x3lA1 ALA 364 H 0.09 0.57 0.28 -0.55 8.40 8.80 1x3lA1 ALA 364 HA 0.09 0.32 1.10 -0.75 4.34 5.11 1x3lA1 ALA 364 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1x3lA1 PHE 365 H -0.20 0.64 0.33 -0.55 8.34 8.56 1x3lA1 PHE 365 HA -0.01 0.18 0.78 -0.75 4.62 4.81 1x3lA1 PHE 365 HB2 -0.01 0.04 -0.19 -0.04 3.15 2.95 1x3lA1 PHE 365 HB3 -0.01 0.03 -0.44 -0.04 3.06 2.60 1x3lA1 PHE 365 HD2 0.01 -0.00 -0.40 -0.04 7.28 6.85 1x3lA1 PHE 365 HE2 0.01 0.02 -0.16 -0.04 7.38 7.22 1x3lA1 PHE 365 HZ 0.01 0.04 -0.07 -0.04 7.32 7.25 1x3lA1 ASP 366 H 0.11 0.69 0.24 -0.55 8.40 8.89 1x3lA1 ASP 366 HA -0.08 0.06 0.71 -0.75 4.63 4.57 1x3lA1 ASP 366 HB2 0.01 -0.06 0.15 -0.04 2.71 2.78 1x3lA1 ASP 366 HB3 0.04 0.08 0.17 -0.04 2.70 2.95 1x3lA1 THR 367 H -0.04 0.70 0.22 -0.55 8.28 8.61 1x3lA1 THR 367 HA 0.21 0.14 0.32 -0.75 4.39 4.31 1x3lA1 THR 367 HB 0.09 0.06 0.00 -0.04 4.32 4.42 1x3lA1 THR 367 HG23 0.05 0.05 -0.07 -0.04 1.22 1.22 1x3lA1 ASP 368 H 0.04 -0.01 -0.39 -0.55 8.40 7.50 1x3lA1 ASP 368 HA 0.05 0.51 0.86 -0.75 4.63 5.29 1x3lA1 ASP 368 HB2 0.04 0.04 0.24 -0.04 2.71 2.99 1x3lA1 ASP 368 HB3 0.04 -0.14 0.19 -0.04 2.70 2.74 1x3lA1 GLY 369 H 0.08 0.40 -0.30 -0.55 8.43 8.07 1x3lA1 GLY 369 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 1x3lA1 GLY 369 HA3 0.06 0.16 0.54 -0.51 4.01 4.26 1x3lA1 THR 370 H 0.04 0.05 -0.26 -0.55 8.28 7.57 1x3lA1 THR 370 HA 0.03 0.35 0.75 -0.75 4.39 4.77 1x3lA1 THR 370 HB 0.03 0.18 0.06 -0.04 4.32 4.55 1x3lA1 THR 370 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.05 1x3lA1 ASP 371 H 0.01 0.47 0.10 -0.55 8.40 8.43 1x3lA1 ASP 371 HA 0.01 0.00 0.83 -0.75 4.63 4.73 1x3lA1 ASP 371 HB2 0.02 0.20 -0.45 -0.04 2.71 2.43 1x3lA1 ASP 371 HB3 0.01 0.04 -0.19 -0.04 2.70 2.52 1x3lA1 GLY 372 H 0.01 0.07 0.16 -0.55 8.43 8.12 1x3lA1 GLY 372 HA2 -0.00 0.02 0.44 -0.51 4.01 3.95 1x3lA1 GLY 372 HA3 0.00 0.29 0.69 -0.51 4.01 4.48 1x3lA1 PRO 373 HA -0.01 0.13 0.59 -0.51 4.44 4.64 1x3lA1 PRO 373 HB2 -0.03 0.03 0.26 -0.04 2.28 2.50 1x3lA1 PRO 373 HB3 -0.01 0.01 0.15 -0.04 2.02 2.12 1x3lA1 PRO 373 HG2 -0.04 -0.04 0.15 -0.04 2.03 2.06 1x3lA1 PRO 373 HG3 -0.02 0.10 0.16 -0.04 2.03 2.22 1x3lA1 PRO 373 HD2 -0.01 0.39 0.37 -0.04 3.68 4.39 1x3lA1 PRO 373 HD3 -0.02 0.04 0.24 -0.04 3.65 3.87 1x3lA1 THR 374 H -0.01 0.51 -0.44 -0.55 8.28 7.79 1x3lA1 THR 374 HA -0.08 0.21 0.83 -0.75 4.39 4.59 1x3lA1 THR 374 HB -0.20 -0.09 0.13 -0.04 4.32 4.12 1x3lA1 THR 374 HG23 -0.12 0.02 -0.23 -0.04 1.22 0.85 1x3lA1 ASP 375 H 0.11 0.12 0.14 -0.55 8.40 8.22 1x3lA1 ASP 375 HA 0.10 0.23 0.75 -0.75 4.63 4.95 1x3lA1 ASP 375 HB2 0.34 -0.02 0.08 -0.04 2.71 3.06 1x3lA1 ASP 375 HB3 0.26 0.02 0.14 -0.04 2.70 3.08 1x3lA1 ALA 376 H 0.04 -0.04 -0.13 -0.55 8.40 7.73 1x3lA1 ALA 376 HA -0.71 0.14 0.72 -0.75 4.34 3.73 1x3lA1 ALA 376 HB3 -0.42 -0.00 0.05 -0.04 1.41 0.99 1x3lA1 ALA 377 H -0.17 0.67 0.44 -0.55 8.40 8.79 1x3lA1 ALA 377 HA 0.02 0.07 0.28 -0.75 4.34 3.96 1x3lA1 ALA 377 HB3 0.07 0.04 0.00 -0.04 1.41 1.48 1x3lA1 GLY 378 H -0.11 0.32 0.09 -0.55 8.43 8.19 1x3lA1 GLY 378 HA2 0.01 -0.20 0.15 -0.51 4.01 3.46 1x3lA1 GLY 378 HA3 0.07 0.37 0.67 -0.51 4.01 4.60 1x3lA1 GLY 379 H 0.03 0.42 0.19 -0.55 8.43 8.52 1x3lA1 GLY 379 HA2 -0.04 0.32 1.10 -0.51 4.01 4.88 1x3lA1 GLY 379 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.75 1x3lA1 ILE 380 H -0.01 0.78 0.24 -0.55 8.25 8.71 1x3lA1 ILE 380 HA 0.02 0.21 0.98 -0.75 4.18 4.64 1x3lA1 ILE 380 HB -0.00 -0.03 -0.18 -0.04 1.89 1.63 1x3lA1 ILE 380 HG12 0.00 -0.01 -0.26 -0.04 1.49 1.18 1x3lA1 ILE 380 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 1x3lA1 ILE 380 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1x3lA1 ILE 380 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1x3lA1 VAL 381 H 0.02 0.69 0.37 -0.55 8.24 8.76 1x3lA1 VAL 381 HA 0.01 0.19 0.93 -0.75 4.13 4.51 1x3lA1 VAL 381 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 1x3lA1 VAL 381 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.65 1x3lA1 VAL 381 HG23 0.02 0.05 -0.05 -0.04 0.95 0.93 1x3lA1 ASP 382 H 0.03 0.07 0.25 -0.55 8.40 8.20 1x3lA1 ASP 382 HA 0.03 0.31 1.00 -0.75 4.63 5.22 1x3lA1 ASP 382 HB2 0.03 0.05 0.34 -0.04 2.71 3.09 1x3lA1 ASP 382 HB3 0.02 0.03 0.01 -0.04 2.70 2.73 1x3lA1 GLY 383 H 0.03 0.36 0.35 -0.55 8.43 8.63 1x3lA1 GLY 383 HA2 0.04 0.27 0.47 -0.51 4.01 4.28 1x3lA1 GLY 383 HA3 0.03 0.40 0.57 -0.51 4.01 4.51 1x3lA1 THR 384 H 0.03 0.02 -0.33 -0.55 8.28 7.46 1x3lA1 THR 384 HA 0.04 0.22 0.92 -0.75 4.39 4.82 1x3lA1 THR 384 HB 0.02 0.04 0.11 -0.04 4.32 4.45 1x3lA1 THR 384 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1x3lA1 THR 385 H 0.04 0.28 -0.09 -0.55 8.28 7.97 1x3lA1 THR 385 HA 0.02 0.13 0.37 -0.75 4.39 4.15 1x3lA1 THR 385 HB 0.06 0.10 0.17 -0.04 4.32 4.60 1x3lA1 THR 385 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1x3lA1 TYR 386 H 0.16 0.26 -0.11 -0.55 8.29 8.05 1x3lA1 TYR 386 HA -0.01 0.01 0.33 -0.75 4.56 4.14 1x3lA1 TYR 386 HB2 -0.00 0.19 -0.14 -0.04 3.06 3.07 1x3lA1 TYR 386 HB3 -0.00 0.02 0.07 -0.04 2.98 3.02 1x3lA1 TYR 386 HD2 -0.01 -0.00 -0.08 -0.04 7.15 7.02 1x3lA1 TYR 386 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 1x3lA1 LYS 387 H 0.08 0.18 -0.20 -0.55 8.42 7.93 1x3lA1 LYS 387 HA -0.14 0.03 0.42 -0.75 4.32 3.88 1x3lA1 LYS 387 HB2 0.02 0.09 0.11 -0.04 1.87 2.06 1x3lA1 LYS 387 HB3 -0.01 0.03 0.04 -0.04 1.79 1.82 1x3lA1 LYS 387 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 1x3lA1 LYS 387 HG3 0.12 -0.05 0.05 -0.04 1.46 1.54 1x3lA1 LYS 387 HD2 0.04 0.02 0.06 -0.04 1.69 1.77 1x3lA1 LYS 387 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1x3lA1 LYS 387 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1x3lA1 LYS 387 HE3 0.08 0.00 -0.00 -0.04 2.99 3.03 1x3lA1 LYS 388 H -0.02 0.35 -0.24 -0.55 8.42 7.95 1x3lA1 LYS 388 HA -0.03 0.06 0.49 -0.75 4.32 4.09 1x3lA1 LYS 388 HB2 -0.01 0.07 0.18 -0.04 1.87 2.06 1x3lA1 LYS 388 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1x3lA1 LYS 388 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1x3lA1 LYS 388 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 1x3lA1 LYS 388 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.49 1x3lA1 LYS 388 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 1x3lA1 LYS 388 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1x3lA1 LYS 388 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1x3lA1 LEU 389 H -0.09 0.51 -0.11 -0.55 8.37 8.13 1x3lA1 LEU 389 HA -0.06 0.06 0.42 -0.75 4.35 4.01 1x3lA1 LEU 389 HB2 -0.19 0.19 0.22 -0.04 1.64 1.81 1x3lA1 LEU 389 HB3 -0.10 -0.09 -0.01 -0.04 1.64 1.40 1x3lA1 LEU 389 HG -0.03 0.14 0.01 -0.04 1.64 1.72 1x3lA1 LEU 389 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 1x3lA1 LEU 389 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.70 1x3lA1 ARG 390 H -0.27 0.50 -0.02 -0.55 8.46 8.12 1x3lA1 ARG 390 HA -0.16 0.05 0.46 -0.75 4.34 3.94 1x3lA1 ARG 390 HB2 -0.21 0.08 0.13 -0.04 1.90 1.87 1x3lA1 ARG 390 HB3 -0.15 -0.02 0.05 -0.04 1.80 1.64 1x3lA1 ARG 390 HG2 -0.91 0.17 0.05 -0.04 1.67 0.94 1x3lA1 ARG 390 HG3 -0.49 -0.03 -0.01 -0.04 1.67 1.09 1x3lA1 ARG 390 HD2 -0.25 0.15 0.02 -0.04 3.22 3.10 1x3lA1 ARG 390 HD3 -0.41 -0.13 0.04 -0.04 3.22 2.68 1x3lA1 GLU 391 H -0.09 0.48 -0.28 -0.55 8.60 8.16 1x3lA1 GLU 391 HA -0.04 0.02 0.47 -0.75 4.29 3.99 1x3lA1 GLU 391 HB2 -0.04 0.12 0.21 -0.04 2.09 2.34 1x3lA1 GLU 391 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1x3lA1 GLU 391 HG2 -0.04 0.07 0.08 -0.04 2.34 2.41 1x3lA1 GLU 391 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1x3lA1 LYS 392 H -0.06 0.30 -0.52 -0.55 8.42 7.59 1x3lA1 LYS 392 HA -0.02 0.15 0.77 -0.75 4.32 4.46 1x3lA1 LYS 392 HB2 -0.04 0.04 0.12 -0.04 1.87 1.96 1x3lA1 LYS 392 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.83 1x3lA1 LYS 392 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 1x3lA1 LYS 392 HG3 -0.03 0.17 0.01 -0.04 1.46 1.56 1x3lA1 LYS 392 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1x3lA1 LYS 392 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.61 1x3lA1 LYS 392 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1x3lA1 LYS 392 HE3 -0.01 0.00 0.03 -0.04 2.99 2.96 1x3lA1 GLY 393 H -0.05 0.44 -0.57 -0.55 8.43 7.72 1x3lA1 GLY 393 HA2 -0.04 0.05 0.28 -0.51 4.01 3.79 1x3lA1 GLY 393 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 1x3lA1 ILE 394 H -0.06 0.53 -0.14 -0.55 8.25 8.03 1x3lA1 ILE 394 HA -0.03 0.12 0.71 -0.75 4.18 4.23 1x3lA1 ILE 394 HB -0.06 0.04 0.02 -0.04 1.89 1.85 1x3lA1 ILE 394 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.34 1x3lA1 ILE 394 HG13 -0.03 0.16 -0.19 -0.04 1.21 1.11 1x3lA1 ILE 394 HG23 -0.02 -0.07 -0.30 -0.04 0.93 0.50 1x3lA1 ILE 394 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.79 1x3lA1 ASP 395 H -0.02 0.23 0.08 -0.55 8.40 8.15 1x3lA1 ASP 395 HA -0.01 0.16 0.71 -0.75 4.63 4.74 1x3lA1 ASP 395 HB2 -0.01 0.17 0.04 -0.04 2.71 2.87 1x3lA1 ASP 395 HB3 -0.01 0.00 0.19 -0.04 2.70 2.85 1x3lA1 VAL 396 H 0.02 0.35 0.05 -0.55 8.24 8.12 1x3lA1 VAL 396 HA 0.02 0.05 0.26 -0.75 4.13 3.70 1x3lA1 VAL 396 HB 0.15 -0.00 0.09 -0.04 2.12 2.32 1x3lA1 VAL 396 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 1x3lA1 VAL 396 HG23 0.08 0.05 -0.01 -0.04 0.95 1.04 1x3lA1 GLU 397 H 0.04 0.17 -0.11 -0.55 8.60 8.15 1x3lA1 GLU 397 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1x3lA1 GLU 397 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1x3lA1 GLU 397 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1x3lA1 GLU 397 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 1x3lA1 GLU 397 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1x3lA1 LYS 398 H -0.00 0.12 -0.34 -0.55 8.42 7.65 1x3lA1 LYS 398 HA -0.03 0.08 0.41 -0.75 4.32 4.03 1x3lA1 LYS 398 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1x3lA1 LYS 398 HB3 -0.01 0.13 0.10 -0.04 1.79 1.97 1x3lA1 LYS 398 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 1x3lA1 LYS 398 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1x3lA1 LYS 398 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1x3lA1 LYS 398 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1x3lA1 LYS 398 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1x3lA1 LYS 398 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1x3lA1 VAL 399 H -0.01 0.52 -0.14 -0.55 8.24 8.06 1x3lA1 VAL 399 HA -0.01 0.06 0.31 -0.75 4.13 3.74 1x3lA1 VAL 399 HB -0.00 0.11 0.05 -0.04 2.12 2.23 1x3lA1 VAL 399 HG13 0.01 -0.04 -0.32 -0.04 0.97 0.58 1x3lA1 VAL 399 HG23 -0.00 0.10 -0.09 -0.04 0.95 0.92 1x3lA1 LEU 400 H -0.03 0.62 -0.19 -0.55 8.37 8.22 1x3lA1 LEU 400 HA -0.06 -0.10 0.41 -0.75 4.35 3.85 1x3lA1 LEU 400 HB2 -0.05 0.16 0.12 -0.04 1.64 1.82 1x3lA1 LEU 400 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1x3lA1 LEU 400 HG -0.01 0.05 -0.05 -0.04 1.64 1.59 1x3lA1 LEU 400 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1x3lA1 LEU 400 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 1x3lA1 LYS 401 H -0.10 0.51 -0.18 -0.55 8.42 8.10 1x3lA1 LYS 401 HA -0.22 0.01 0.41 -0.75 4.32 3.76 1x3lA1 LYS 401 HB2 -0.07 0.02 0.13 -0.04 1.87 1.90 1x3lA1 LYS 401 HB3 -0.07 0.11 0.19 -0.04 1.79 1.98 1x3lA1 LYS 401 HG2 -0.06 0.01 -0.18 -0.04 1.46 1.20 1x3lA1 LYS 401 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 1x3lA1 LYS 401 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 1x3lA1 LYS 401 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1x3lA1 LYS 401 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1x3lA1 LYS 401 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x3lA1 GLU 402 H -0.10 0.48 -0.28 -0.55 8.60 8.15 1x3lA1 GLU 402 HA -0.04 0.10 0.51 -0.75 4.29 4.11 1x3lA1 GLU 402 HB2 -0.02 0.05 0.05 -0.04 2.09 2.13 1x3lA1 GLU 402 HB3 0.01 -0.07 0.03 -0.04 1.99 1.91 1x3lA1 GLU 402 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 1x3lA1 GLU 402 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 1x3lA1 HIS 403 H -0.30 0.33 -0.70 -0.55 8.41 7.19 1x3lA1 HIS 403 HA 0.01 -0.06 0.28 -0.75 4.63 4.10 1x3lA1 HIS 403 HB2 0.01 0.05 -0.09 -0.04 3.26 3.19 1x3lA1 HIS 403 HB3 0.01 -0.06 0.06 -0.04 3.20 3.17 1x3lA1 HIS 403 HD2 0.00 -0.03 -0.12 -0.04 6.97 6.77 1x3lA1 HIS 403 HE1 -0.00 -0.18 0.02 -0.04 7.75 7.54 1x3lA1 ASN 404 H 0.03 0.55 -0.12 -0.55 8.53 8.44 1x3lA1 ASN 404 HA 0.08 0.23 0.77 -0.75 4.76 5.07 1x3lA1 ASN 404 HB2 0.04 0.14 -0.20 -0.04 2.88 2.82 1x3lA1 ASN 404 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1x3lA1 ASN 404 HD21 0.05 0.05 0.05 -0.04 7.03 7.13 1x3lA1 ASN 404 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 1x3lA1 SER 405 H 0.08 0.13 -0.21 -0.55 8.46 7.92 1x3lA1 SER 405 HA 0.04 0.07 0.28 -0.75 4.49 4.12 1x3lA1 SER 405 HB2 0.03 0.07 -0.14 -0.04 3.95 3.88 1x3lA1 SER 405 HB3 0.04 0.03 -0.07 -0.04 3.93 3.89 1x3lA1 TYR 406 H 0.18 0.50 -0.13 -0.55 8.29 8.29 1x3lA1 TYR 406 HA 0.00 0.00 0.29 -0.75 4.56 4.10 1x3lA1 TYR 406 HB2 0.01 -0.09 -0.27 -0.04 3.06 2.66 1x3lA1 TYR 406 HB3 0.02 0.07 -0.21 -0.04 2.98 2.82 1x3lA1 TYR 406 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.89 1x3lA1 TYR 406 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.81 1x3lA1 GLU 407 H 0.19 0.26 -0.21 -0.55 8.60 8.28 1x3lA1 GLU 407 HA 0.12 0.07 0.36 -0.75 4.29 4.09 1x3lA1 GLU 407 HB2 0.07 0.11 0.08 -0.04 2.09 2.32 1x3lA1 GLU 407 HB3 0.07 0.05 0.03 -0.04 1.99 2.09 1x3lA1 GLU 407 HG2 0.15 -0.09 0.08 -0.04 2.34 2.45 1x3lA1 GLU 407 HG3 0.08 0.05 0.05 -0.04 2.34 2.48 1x3lA1 ALA 408 H 0.03 0.21 -0.31 -0.55 8.40 7.78 1x3lA1 ALA 408 HA -0.00 0.15 0.48 -0.75 4.34 4.21 1x3lA1 ALA 408 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1x3lA1 LEU 409 H -0.03 0.56 -0.00 -0.55 8.37 8.34 1x3lA1 LEU 409 HA -0.03 0.04 0.34 -0.75 4.35 3.94 1x3lA1 LEU 409 HB2 -0.12 0.09 0.01 -0.04 1.64 1.57 1x3lA1 LEU 409 HB3 -0.08 -0.09 -0.31 -0.04 1.64 1.12 1x3lA1 LEU 409 HG -0.02 0.06 0.02 -0.04 1.64 1.66 1x3lA1 LEU 409 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 1x3lA1 LEU 409 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 1x3lA1 LYS 410 H -0.15 0.51 -0.36 -0.55 8.42 7.87 1x3lA1 LYS 410 HA -0.11 -0.06 0.36 -0.75 4.32 3.75 1x3lA1 LYS 410 HB2 -0.36 0.03 0.07 -0.04 1.87 1.57 1x3lA1 LYS 410 HB3 -0.06 0.16 0.06 -0.04 1.79 1.90 1x3lA1 LYS 410 HG2 -0.01 0.05 -0.14 -0.04 1.46 1.32 1x3lA1 LYS 410 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 1x3lA1 LYS 410 HD2 0.10 -0.00 -0.03 -0.04 1.69 1.72 1x3lA1 LYS 410 HD3 0.14 -0.06 -0.05 -0.04 1.68 1.67 1x3lA1 LYS 410 HE2 0.07 0.05 0.00 -0.04 2.99 3.07 1x3lA1 LYS 410 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 1x3lA1 LYS 411 H -0.03 0.38 -0.42 -0.55 8.42 7.80 1x3lA1 LYS 411 HA -0.01 0.12 0.63 -0.75 4.32 4.31 1x3lA1 LYS 411 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 1x3lA1 LYS 411 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 1x3lA1 LYS 411 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1x3lA1 LYS 411 HG3 -0.00 0.25 0.11 -0.04 1.46 1.78 1x3lA1 LYS 411 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1x3lA1 LYS 411 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1x3lA1 LYS 411 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1x3lA1 LYS 411 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1x3lA1 VAL 412 H -0.02 0.25 -0.22 -0.55 8.24 7.69 1x3lA1 VAL 412 HA -0.01 0.27 0.93 -0.75 4.13 4.57 1x3lA1 VAL 412 HB -0.01 -0.05 0.16 -0.04 2.12 2.17 1x3lA1 VAL 412 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.64 1x3lA1 VAL 412 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1x3lA1 GLY 413 H -0.01 0.24 -0.20 -0.55 8.43 7.92 1x3lA1 GLY 413 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1x3lA1 GLY 413 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 1x3lA1 GLY 414 H -0.03 0.55 -0.04 -0.55 8.43 8.37 1x3lA1 GLY 414 HA2 -0.01 0.42 0.73 -0.51 4.01 4.63 1x3lA1 GLY 414 HA3 -0.02 -0.11 0.32 -0.51 4.01 3.68 1x3lA1 LEU 415 H -0.03 0.13 -0.22 -0.55 8.37 7.70 1x3lA1 LEU 415 HA -0.14 0.13 0.78 -0.75 4.35 4.38 1x3lA1 LEU 415 HB2 0.06 0.05 -0.02 -0.04 1.64 1.69 1x3lA1 LEU 415 HB3 -0.38 -0.02 -0.09 -0.04 1.64 1.11 1x3lA1 LEU 415 HG -0.23 -0.06 -0.33 -0.04 1.64 0.98 1x3lA1 LEU 415 HD13 -0.62 0.02 -0.04 -0.04 0.93 0.24 1x3lA1 LEU 415 HD23 -0.31 -0.00 -0.05 -0.04 0.89 0.49 1x3lA1 LEU 416 H -0.19 0.54 0.19 -0.55 8.37 8.37 1x3lA1 LEU 416 HA -0.00 0.25 0.80 -0.75 4.35 4.64 1x3lA1 LEU 416 HB2 -0.03 0.05 -0.38 -0.04 1.64 1.24 1x3lA1 LEU 416 HB3 -0.05 -0.16 -0.20 -0.04 1.64 1.19 1x3lA1 LEU 416 HG -0.06 -0.03 -0.43 -0.04 1.64 1.09 1x3lA1 LEU 416 HD13 -0.05 0.03 -0.12 -0.04 0.93 0.74 1x3lA1 LEU 416 HD23 -0.14 -0.01 -0.29 -0.04 0.89 0.42 1x3lA1 PHE 417 H 0.19 0.33 0.04 -0.55 8.34 8.35 1x3lA1 PHE 417 HA 0.03 0.02 1.02 -0.75 4.62 4.94 1x3lA1 PHE 417 HB2 0.00 0.05 0.09 -0.04 3.15 3.26 1x3lA1 PHE 417 HB3 0.02 0.06 -0.05 -0.04 3.06 3.05 1x3lA1 PHE 417 HD2 0.02 0.14 -0.15 -0.04 7.28 7.26 1x3lA1 PHE 417 HE2 0.04 -0.04 -0.18 -0.04 7.38 7.17 1x3lA1 PHE 417 HZ 0.15 -0.01 -0.08 -0.04 7.32 7.34 1x3lA1 THR 418 H 0.09 0.14 0.19 -0.55 8.28 8.15 1x3lA1 THR 418 HA 0.04 0.18 0.79 -0.75 4.39 4.65 1x3lA1 THR 418 HB 0.03 0.06 -0.04 -0.04 4.32 4.33 1x3lA1 THR 418 HG23 -0.01 -0.04 -0.19 -0.04 1.22 0.94 1x3lA1 GLY 419 H 0.13 -0.06 0.13 -0.55 8.43 8.08 1x3lA1 GLY 419 HA2 0.09 0.00 0.33 -0.51 4.01 3.92 1x3lA1 GLY 419 HA3 0.06 0.16 0.55 -0.51 4.01 4.26 1x3lA1 PRO 420 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 1x3lA1 PRO 420 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 1x3lA1 PRO 420 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1x3lA1 PRO 420 HG2 0.00 0.08 0.09 -0.04 2.03 2.17 1x3lA1 PRO 420 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1x3lA1 PRO 420 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 1x3lA1 PRO 420 HD3 0.02 0.08 0.17 -0.04 3.65 3.88 1x3lA1 THR 421 H 0.03 0.05 0.17 -0.55 8.28 7.98 1x3lA1 THR 421 HA 0.03 0.28 0.84 -0.75 4.39 4.79 1x3lA1 THR 421 HB 0.05 -0.00 0.04 -0.04 4.32 4.37 1x3lA1 THR 421 HG23 0.06 0.02 -0.20 -0.04 1.22 1.06 1x3lA1 GLY 422 H 0.02 0.00 0.10 -0.55 8.43 8.01 1x3lA1 GLY 422 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1x3lA1 GLY 422 HA3 0.02 0.12 0.43 -0.51 4.01 4.07 1x3lA1 THR 423 H 0.04 0.16 -0.16 -0.55 8.28 7.78 1x3lA1 THR 423 HA 0.04 0.04 0.47 -0.75 4.39 4.19 1x3lA1 THR 423 HB 0.04 0.15 -0.19 -0.04 4.32 4.28 1x3lA1 THR 423 HG23 0.05 0.01 -0.34 -0.04 1.22 0.90 1x3lA1 ASN 424 H 0.03 0.24 -0.05 -0.55 8.53 8.21 1x3lA1 ASN 424 HA 0.03 0.01 0.30 -0.75 4.76 4.36 1x3lA1 ASN 424 HB2 0.04 0.23 -0.03 -0.04 2.88 3.08 1x3lA1 ASN 424 HB3 0.03 -0.06 0.01 -0.04 2.79 2.73 1x3lA1 ASN 424 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 1x3lA1 ASN 424 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1x3lA1 VAL 425 H 0.02 0.23 0.00 -0.55 8.24 7.94 1x3lA1 VAL 425 HA 0.01 0.32 0.89 -0.75 4.13 4.60 1x3lA1 VAL 425 HB 0.01 -0.20 -0.09 -0.04 2.12 1.80 1x3lA1 VAL 425 HG13 0.02 0.04 -0.27 -0.04 0.97 0.71 1x3lA1 VAL 425 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 1x3lA1 ASN 426 H 0.00 0.01 -0.05 -0.55 8.53 7.95 1x3lA1 ASN 426 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 1x3lA1 ASN 426 HB2 -0.02 0.25 0.04 -0.04 2.88 3.11 1x3lA1 ASN 426 HB3 -0.02 0.09 0.36 -0.04 2.79 3.17 1x3lA1 ASN 426 HD21 0.01 0.11 -0.45 -0.04 7.03 6.65 1x3lA1 ASN 426 HD22 0.00 0.02 -0.38 -0.04 7.74 7.33 1x3lA1 SER 427 H -0.05 0.55 0.47 -0.55 8.46 8.88 1x3lA1 SER 427 HA -0.23 0.23 1.32 -0.75 4.49 5.05 1x3lA1 SER 427 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 1x3lA1 SER 427 HB3 -0.14 0.04 -0.01 -0.04 3.93 3.77 1x3lA1 ILE 428 H -0.59 0.59 0.41 -0.55 8.25 8.11 1x3lA1 ILE 428 HA -0.12 0.23 1.05 -0.75 4.18 4.59 1x3lA1 ILE 428 HB -0.71 -0.00 0.02 -0.04 1.89 1.15 1x3lA1 ILE 428 HG12 -0.09 0.00 -0.08 -0.04 1.49 1.28 1x3lA1 ILE 428 HG13 -0.24 -0.10 -0.58 -0.04 1.21 0.25 1x3lA1 ILE 428 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 1x3lA1 ILE 428 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 1x3lA1 VAL 429 H 0.06 0.72 0.37 -0.55 8.24 8.84 1x3lA1 VAL 429 HA 0.07 0.24 1.15 -0.75 4.13 4.83 1x3lA1 VAL 429 HB 0.18 -0.04 0.15 -0.04 2.12 2.36 1x3lA1 VAL 429 HG13 0.03 0.00 -0.26 -0.04 0.97 0.71 1x3lA1 VAL 429 HG23 -0.02 -0.03 -0.16 -0.04 0.95 0.71 1x3lA1 ILE 430 H 0.15 0.73 0.34 -0.55 8.25 8.92 1x3lA1 ILE 430 HA 0.12 0.31 1.15 -0.75 4.18 5.00 1x3lA1 ILE 430 HB 0.10 -0.06 0.15 -0.04 1.89 2.04 1x3lA1 ILE 430 HG12 0.11 0.03 -0.15 -0.04 1.49 1.43 1x3lA1 ILE 430 HG13 0.26 -0.07 -0.27 -0.04 1.21 1.09 1x3lA1 ILE 430 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1x3lA1 ILE 430 HD13 0.14 0.02 -0.19 -0.04 0.88 0.81 1x3lA1 ALA 431 H 0.14 0.71 0.35 -0.55 8.40 9.05 1x3lA1 ALA 431 HA 0.09 0.28 1.16 -0.75 4.34 5.11 1x3lA1 ALA 431 HB3 0.20 -0.02 0.02 -0.04 1.41 1.57 1x3lA1 ILE 432 H 0.04 0.74 0.41 -0.55 8.25 8.89 1x3lA1 ILE 432 HA -0.02 0.36 1.25 -0.75 4.18 5.02 1x3lA1 ILE 432 HB -0.02 -0.13 0.13 -0.04 1.89 1.83 1x3lA1 ILE 432 HG12 -0.22 0.08 -0.16 -0.04 1.49 1.15 1x3lA1 ILE 432 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.65 1x3lA1 ILE 432 HG23 -0.14 0.02 -0.17 -0.04 0.93 0.59 1x3lA1 ILE 432 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.57 1x3lA1 VAL 433 H 0.11 0.78 0.34 -0.55 8.24 8.92 1x3lA1 VAL 433 HA 0.09 0.22 1.09 -0.75 4.13 4.79 1x3lA1 VAL 433 HB 0.13 -0.03 0.12 -0.04 2.12 2.30 1x3lA1 VAL 433 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 1x3lA1 VAL 433 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.83 1x3lA1 THR 434 H 0.11 0.53 0.30 -0.55 8.28 8.68 1x3lA1 THR 434 HA 0.21 0.14 0.88 -0.75 4.39 4.87 1x3lA1 THR 434 HB 0.09 0.05 0.10 -0.04 4.32 4.52 1x3lA1 THR 434 HG23 0.29 -0.02 -0.07 -0.04 1.22 1.37 1x3lA1 SER 435 H 0.07 0.24 0.18 -0.55 8.46 8.41 1x3lA1 SER 435 HA 0.04 0.14 0.52 -0.75 4.49 4.44 1x3lA1 SER 435 HB2 0.03 0.12 -0.20 -0.04 3.95 3.86 1x3lA1 SER 435 HB3 0.04 -0.11 -0.04 -0.04 3.93 3.78 1x3lA1 LYS 436 H 0.03 0.13 0.07 -0.55 8.42 8.10 1x3lA1 LYS 436 HA 0.04 0.15 0.61 -0.75 4.32 4.36 1x3lA1 LYS 436 HB2 0.03 -0.08 0.13 -0.04 1.87 1.91 1x3lA1 LYS 436 HB3 0.03 0.21 0.13 -0.04 1.79 2.11 1x3lA1 LYS 436 HG2 0.04 0.17 0.05 -0.04 1.46 1.68 1x3lA1 LYS 436 HG3 0.04 -0.09 0.01 -0.04 1.46 1.38 1x3lA1 LYS 436 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1x3lA1 LYS 436 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 1x3lA1 LYS 436 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1x3lA1 LYS 436 HE3 0.02 -0.03 -0.35 -0.04 2.99 2.59