============================================================================= 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. PHE 4 1.000 20.166 15.571 -33.703 -99.200 -91.000 PHE 15 1.000 -7.293 23.206 -29.826 -99.200 -91.000 TRP 25 1.040 0.648 26.781 -27.916 -99.200 -91.000 TRP6 25 1.020 0.419 27.426 -25.656 -99.200 -91.000 PHE 35 1.000 -15.593 24.958 -24.558 -99.200 -91.000 PHE 47 1.000 -19.304 33.177 -9.507 -99.200 -91.000 HIS 49 0.900 -26.885 34.754 -12.764 -99.200 -91.000 TYR 51 0.840 -24.806 41.539 -16.667 -99.200 -91.000 PHE 52 1.000 -29.385 41.201 -15.692 -99.200 -91.000 PHE 70 1.000 -15.713 30.224 -6.248 -99.200 -91.000 HIS 72 0.900 -16.962 20.304 -5.619 -99.200 -91.000 TYR 134 0.840 -29.503 41.953 -24.357 -99.200 -91.000 TYR 139 0.840 -31.098 50.597 -26.157 -99.200 -91.000 HIS 141 0.900 -25.991 49.086 -34.914 -99.200 -91.000 TYR 172 0.840 -34.352 34.850 -30.687 -99.200 -91.000 PHE 173 1.000 -33.036 30.657 -27.929 -99.200 -91.000 TYR 191 0.840 -31.322 31.264 -21.997 -99.200 -91.000 TYR 192 0.840 -32.724 21.143 -24.764 -99.200 -91.000 PHE 197 1.000 -29.236 22.680 -27.926 -99.200 -91.000 TRP 226 1.040 -28.386 11.922 -21.048 -99.200 -91.000 TRP6 226 1.020 -29.504 11.442 -23.068 -99.200 -91.000 PHE 243 1.000 -26.959 30.532 -8.964 -99.200 -91.000 HIS 247 0.900 -29.494 18.258 -0.406 -99.200 -91.000 HIS 260 0.900 -16.324 17.277 -18.088 -99.200 -91.000 HIS 261 0.900 -16.551 11.476 -15.768 -99.200 -91.000 TYR 269 0.840 -32.969 12.536 -8.677 -99.200 -91.000 TYR 272 0.840 -29.798 16.011 -6.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkfB1 GLY 10 HA2 0.02 -0.03 0.12 -0.51 4.01 3.61 3gkfB1 GLY 10 HA3 0.01 -0.03 0.19 -0.51 4.01 3.67 3gkfB1 LYS 11 H 0.07 0.21 0.13 -0.55 8.42 8.27 3gkfB1 LYS 11 HA -0.03 0.16 0.87 -0.75 4.32 4.57 3gkfB1 LYS 11 HB2 0.15 0.01 0.10 -0.04 1.87 2.09 3gkfB1 LYS 11 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.65 3gkfB1 LYS 11 HG2 -0.10 0.01 0.01 -0.04 1.46 1.34 3gkfB1 LYS 11 HG3 0.00 0.03 -0.12 -0.04 1.46 1.34 3gkfB1 LYS 11 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.77 3gkfB1 LYS 11 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3gkfB1 LYS 11 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3gkfB1 LYS 11 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3gkfB1 ASP 12 H -0.11 0.22 0.12 -0.55 8.40 8.08 3gkfB1 ASP 12 HA 0.10 0.16 1.10 -0.75 4.63 5.23 3gkfB1 ASP 12 HB2 0.00 0.07 -0.06 -0.04 2.71 2.68 3gkfB1 ASP 12 HB3 -0.04 0.06 0.16 -0.04 2.70 2.84 3gkfB1 PHE 13 H 0.40 0.18 0.09 -0.55 8.34 8.45 3gkfB1 PHE 13 HA 0.00 0.22 0.61 -0.75 4.62 4.69 3gkfB1 PHE 13 HB2 0.00 -0.06 0.03 -0.04 3.15 3.08 3gkfB1 PHE 13 HB3 0.00 0.07 0.08 -0.04 3.06 3.17 3gkfB1 PHE 13 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.20 3gkfB1 PHE 13 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 3gkfB1 PHE 13 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 3gkfB1 ARG 14 H 0.09 -0.01 -0.26 -0.55 8.46 7.74 3gkfB1 ARG 14 HA 0.05 -0.04 0.32 -0.75 4.34 3.91 3gkfB1 ARG 14 HB2 0.02 0.00 -0.10 -0.04 1.90 1.78 3gkfB1 ARG 14 HB3 0.04 0.25 -0.27 -0.04 1.80 1.77 3gkfB1 ARG 14 HG2 0.02 0.12 0.08 -0.04 1.67 1.85 3gkfB1 ARG 14 HG3 0.03 -0.20 0.13 -0.04 1.67 1.59 3gkfB1 ARG 14 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 3gkfB1 ARG 14 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 3gkfB1 THR 15 H 0.08 0.02 -0.10 -0.55 8.28 7.73 3gkfB1 THR 15 HA 0.05 0.22 0.31 -0.75 4.39 4.22 3gkfB1 THR 15 HB 0.02 0.04 -0.11 -0.04 4.32 4.23 3gkfB1 THR 15 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 3gkfB1 ASP 16 H 0.03 -0.03 -0.31 -0.55 8.40 7.54 3gkfB1 ASP 16 HA 0.02 0.09 0.39 -0.75 4.63 4.38 3gkfB1 ASP 16 HB2 0.01 0.03 0.07 -0.04 2.71 2.79 3gkfB1 ASP 16 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 3gkfB1 GLN 17 H 0.03 0.35 -0.59 -0.55 8.47 7.72 3gkfB1 GLN 17 HA 0.02 0.20 0.87 -0.75 4.36 4.69 3gkfB1 GLN 17 HB2 0.02 -0.17 -0.07 -0.04 2.15 1.89 3gkfB1 GLN 17 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3gkfB1 GLN 17 HG2 0.02 0.11 -0.07 -0.04 2.40 2.42 3gkfB1 GLN 17 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 3gkfB1 GLN 17 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 3gkfB1 GLN 17 HE22 0.01 0.05 -0.05 -0.04 7.69 7.66 3gkfB1 PRO 18 HA 0.02 0.07 0.46 -0.51 4.44 4.49 3gkfB1 PRO 18 HB2 0.02 0.07 -0.04 -0.04 2.28 2.29 3gkfB1 PRO 18 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 3gkfB1 PRO 18 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3gkfB1 PRO 18 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 3gkfB1 PRO 18 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 3gkfB1 PRO 18 HD3 0.01 0.26 0.20 -0.04 3.65 4.09 3gkfB1 GLN 19 H 0.03 0.07 0.18 -0.55 8.47 8.20 3gkfB1 GLN 19 HA 0.02 0.04 0.41 -0.75 4.36 4.07 3gkfB1 GLN 19 HB2 0.03 0.03 0.13 -0.04 2.15 2.29 3gkfB1 GLN 19 HB3 0.02 -0.05 0.16 -0.04 2.02 2.12 3gkfB1 GLN 19 HG2 0.02 -0.01 -0.42 -0.04 2.40 1.95 3gkfB1 GLN 19 HG3 0.03 0.03 -0.04 -0.04 2.39 2.36 3gkfB1 GLN 19 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3gkfB1 GLN 19 HE22 0.03 0.01 -0.10 -0.04 7.69 7.58 3gkfB1 LYS 20 H 0.02 0.20 0.22 -0.55 8.42 8.31 3gkfB1 LYS 20 HA 0.02 0.14 0.89 -0.75 4.32 4.61 3gkfB1 LYS 20 HB2 0.02 0.11 -0.05 -0.04 1.87 1.91 3gkfB1 LYS 20 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 3gkfB1 LYS 20 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 3gkfB1 LYS 20 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 3gkfB1 LYS 20 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 3gkfB1 LYS 20 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 3gkfB1 LYS 20 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3gkfB1 LYS 20 HE3 0.01 0.13 -0.10 -0.04 2.99 2.99 3gkfB1 ASN 21 H 0.02 0.13 0.13 -0.55 8.53 8.27 3gkfB1 ASN 21 HA 0.04 0.06 0.44 -0.75 4.76 4.55 3gkfB1 ASN 21 HB2 0.03 -0.03 0.11 -0.04 2.88 2.94 3gkfB1 ASN 21 HB3 0.04 0.10 -0.16 -0.04 2.79 2.72 3gkfB1 ASN 21 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3gkfB1 ASN 21 HD22 0.03 0.02 -0.02 -0.04 7.74 7.72 3gkfB1 ILE 22 H 0.05 0.10 0.18 -0.55 8.25 8.03 3gkfB1 ILE 22 HA 0.03 0.14 0.69 -0.75 4.18 4.29 3gkfB1 ILE 22 HB 0.06 -0.07 0.17 -0.04 1.89 2.02 3gkfB1 ILE 22 HG12 0.04 -0.00 0.04 -0.04 1.49 1.52 3gkfB1 ILE 22 HG13 0.03 0.03 0.00 -0.04 1.21 1.23 3gkfB1 ILE 22 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 3gkfB1 ILE 22 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 3gkfB1 PRO 23 HA 0.06 0.03 0.45 -0.51 4.44 4.47 3gkfB1 PRO 23 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.19 3gkfB1 PRO 23 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 3gkfB1 PRO 23 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 3gkfB1 PRO 23 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3gkfB1 PRO 23 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 3gkfB1 PRO 23 HD3 0.02 0.50 0.39 -0.04 3.65 4.52 3gkfB1 PHE 24 H 0.14 0.18 0.16 -0.55 8.34 8.27 3gkfB1 PHE 24 HA -0.05 0.14 0.87 -0.75 4.62 4.83 3gkfB1 PHE 24 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 3gkfB1 PHE 24 HB3 -0.05 0.01 0.18 -0.04 3.06 3.16 3gkfB1 PHE 24 HD2 -0.09 0.03 -0.13 -0.04 7.28 7.05 3gkfB1 PHE 24 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.19 3gkfB1 PHE 24 HZ -0.11 0.09 -0.00 -0.04 7.32 7.25 3gkfB1 THR 25 H -0.46 0.18 0.07 -0.55 8.28 7.53 3gkfB1 THR 25 HA -0.11 0.15 0.29 -0.75 4.39 3.96 3gkfB1 THR 25 HB -0.13 0.01 0.02 -0.04 4.32 4.18 3gkfB1 THR 25 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 3gkfB1 LEU 26 H -0.77 -0.00 -0.11 -0.55 8.37 6.94 3gkfB1 LEU 26 HA -0.27 0.07 0.31 -0.75 4.35 3.71 3gkfB1 LEU 26 HB2 -0.50 0.02 0.03 -0.04 1.64 1.15 3gkfB1 LEU 26 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.32 3gkfB1 LEU 26 HG -0.26 0.10 -0.27 -0.04 1.64 1.16 3gkfB1 LEU 26 HD13 -0.50 -0.02 -0.00 -0.04 0.93 0.36 3gkfB1 LEU 26 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 3gkfB1 LYS 27 H -0.21 0.12 0.16 -0.55 8.42 7.94 3gkfB1 LYS 27 HA -0.10 0.02 0.23 -0.75 4.32 3.71 3gkfB1 LYS 27 HB2 -0.12 0.03 0.12 -0.04 1.87 1.85 3gkfB1 LYS 27 HB3 -0.16 -0.05 0.12 -0.04 1.79 1.65 3gkfB1 LYS 27 HG2 -0.09 0.15 -0.49 -0.04 1.46 0.99 3gkfB1 LYS 27 HG3 -0.08 -0.06 -0.05 -0.04 1.46 1.23 3gkfB1 LYS 27 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.47 3gkfB1 LYS 27 HD3 -0.10 -0.06 -0.31 -0.04 1.68 1.16 3gkfB1 LYS 27 HE2 -0.07 -0.04 -0.20 -0.04 2.99 2.64 3gkfB1 LYS 27 HE3 -0.07 -0.11 -0.05 -0.04 2.99 2.72 3gkfB1 GLY 28 H -0.05 0.07 0.22 -0.55 8.43 8.13 3gkfB1 GLY 28 HA2 -0.03 -0.10 0.43 -0.51 4.01 3.80 3gkfB1 GLY 28 HA3 -0.05 0.44 0.54 -0.51 4.01 4.43 3gkfB1 CYS 29 H 0.01 0.54 -0.32 -0.55 8.50 8.18 3gkfB1 CYS 29 HA 0.00 0.17 0.86 -0.75 4.58 4.86 3gkfB1 CYS 29 HB2 0.23 0.04 -0.11 -0.04 2.97 3.09 3gkfB1 CYS 29 HB3 0.09 -0.10 0.09 -0.04 2.97 3.01 3gkfB1 GLY 30 H 0.03 0.11 -0.18 -0.55 8.43 7.85 3gkfB1 GLY 30 HA2 0.16 0.16 0.49 -0.51 4.01 4.31 3gkfB1 GLY 30 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 3gkfB1 ALA 31 H -0.01 0.13 -0.41 -0.55 8.40 7.56 3gkfB1 ALA 31 HA -0.02 0.21 0.83 -0.75 4.34 4.60 3gkfB1 ALA 31 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 3gkfB1 LEU 32 H -0.10 0.30 -0.26 -0.55 8.37 7.76 3gkfB1 LEU 32 HA -0.05 0.18 0.94 -0.75 4.35 4.66 3gkfB1 LEU 32 HB2 -0.18 0.08 -0.04 -0.04 1.64 1.46 3gkfB1 LEU 32 HB3 -0.09 -0.08 0.03 -0.04 1.64 1.45 3gkfB1 LEU 32 HG -0.06 -0.06 -0.19 -0.04 1.64 1.29 3gkfB1 LEU 32 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.80 3gkfB1 LEU 32 HD23 -0.04 0.05 -0.27 -0.04 0.89 0.59 3gkfB1 ASP 33 H -0.04 0.13 0.14 -0.55 8.40 8.08 3gkfB1 ASP 33 HA 0.01 0.14 0.46 -0.75 4.63 4.49 3gkfB1 ASP 33 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 3gkfB1 ASP 33 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 3gkfB1 TRP 34 H 0.21 0.15 0.17 -0.55 7.97 7.96 3gkfB1 TRP 34 HA -0.13 0.16 0.28 -0.75 4.62 4.17 3gkfB1 TRP 34 HB2 -0.05 0.03 0.17 -0.04 3.23 3.33 3gkfB1 TRP 34 HB3 -0.05 -0.04 0.14 -0.04 3.23 3.23 3gkfB1 TRP 34 HD1 -0.04 0.02 0.03 -0.04 7.22 7.18 3gkfB1 TRP 34 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.17 3gkfB1 TRP 34 HE3 -0.03 -0.03 -0.42 -0.04 7.59 7.07 3gkfB1 TRP 34 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 3gkfB1 TRP 34 HZ3 -0.01 0.04 -0.04 -0.04 7.13 7.08 3gkfB1 TRP 34 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.16 3gkfB1 GLY 35 H 0.31 0.07 -0.10 -0.55 8.43 8.16 3gkfB1 GLY 35 HA2 0.39 0.08 0.38 -0.51 4.01 4.35 3gkfB1 GLY 35 HA3 0.20 0.09 0.30 -0.51 4.01 4.10 3gkfB1 MET 36 H -0.02 0.04 -0.26 -0.55 8.47 7.68 3gkfB1 MET 36 HA -0.04 0.33 0.45 -0.75 4.52 4.50 3gkfB1 MET 36 HB2 -0.03 -0.08 0.03 -0.04 2.15 2.03 3gkfB1 MET 36 HB3 -0.08 -0.02 0.05 -0.04 2.03 1.94 3gkfB1 MET 36 HG2 -0.07 0.03 -0.22 -0.04 2.63 2.32 3gkfB1 MET 36 HG3 -0.04 0.05 -0.03 -0.04 2.56 2.50 3gkfB1 MET 36 HE3 -0.02 0.04 -0.56 -0.04 2.10 1.52 3gkfB1 GLN 37 H -0.27 0.55 -0.20 -0.55 8.47 8.00 3gkfB1 GLN 37 HA -0.34 0.03 0.40 -0.75 4.36 3.71 3gkfB1 GLN 37 HB2 -0.69 0.07 0.07 -0.04 2.15 1.56 3gkfB1 GLN 37 HB3 -1.25 -0.05 -0.00 -0.04 2.02 0.68 3gkfB1 GLN 37 HG2 -0.74 0.05 0.02 -0.04 2.40 1.69 3gkfB1 GLN 37 HG3 -0.40 0.00 -0.18 -0.04 2.39 1.77 3gkfB1 GLN 37 HE21 -0.27 -0.02 0.01 -0.04 6.97 6.66 3gkfB1 GLN 37 HE22 -0.37 0.31 0.10 -0.04 7.69 7.68 3gkfB1 SER 38 H -0.51 0.47 -0.29 -0.55 8.46 7.58 3gkfB1 SER 38 HA -0.46 -0.00 0.40 -0.75 4.49 3.67 3gkfB1 SER 38 HB2 -1.52 -0.01 0.10 -0.04 3.95 2.47 3gkfB1 SER 38 HB3 -0.24 0.17 0.21 -0.04 3.93 4.03 3gkfB1 ARG 39 H -0.11 0.55 0.02 -0.55 8.46 8.37 3gkfB1 ARG 39 HA -0.02 0.00 0.49 -0.75 4.34 4.05 3gkfB1 ARG 39 HB2 -0.03 0.08 0.31 -0.04 1.90 2.22 3gkfB1 ARG 39 HB3 -0.01 0.12 0.21 -0.04 1.80 2.08 3gkfB1 ARG 39 HG2 -0.00 -0.03 0.13 -0.04 1.67 1.73 3gkfB1 ARG 39 HG3 -0.00 -0.02 0.14 -0.04 1.67 1.75 3gkfB1 ARG 39 HD2 -0.00 0.28 0.11 -0.04 3.22 3.57 3gkfB1 ARG 39 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.22 3gkfB1 LEU 40 H -0.02 0.55 -0.08 -0.55 8.37 8.27 3gkfB1 LEU 40 HA 0.14 -0.04 0.37 -0.75 4.35 4.06 3gkfB1 LEU 40 HB2 0.08 0.14 0.13 -0.04 1.64 1.95 3gkfB1 LEU 40 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.66 3gkfB1 LEU 40 HG 0.01 0.12 0.08 -0.04 1.64 1.81 3gkfB1 LEU 40 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3gkfB1 LEU 40 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 3gkfB1 SER 41 H 0.03 0.49 -0.31 -0.55 8.46 8.13 3gkfB1 SER 41 HA 0.11 0.11 0.44 -0.75 4.49 4.39 3gkfB1 SER 41 HB2 -0.04 0.13 0.19 -0.04 3.95 4.19 3gkfB1 SER 41 HB3 0.03 -0.10 0.02 -0.04 3.93 3.83 3gkfB1 ARG 42 H 0.01 0.43 -0.23 -0.55 8.46 8.12 3gkfB1 ARG 42 HA 0.01 -0.00 0.57 -0.75 4.34 4.17 3gkfB1 ARG 42 HB2 -0.00 0.29 0.21 -0.04 1.90 2.35 3gkfB1 ARG 42 HB3 -0.01 -0.09 -0.02 -0.04 1.80 1.65 3gkfB1 ARG 42 HG2 0.00 -0.06 0.05 -0.04 1.67 1.63 3gkfB1 ARG 42 HG3 -0.01 0.11 0.06 -0.04 1.67 1.79 3gkfB1 ARG 42 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 3gkfB1 ARG 42 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 3gkfB1 ILE 43 H 0.03 0.30 -0.30 -0.55 8.25 7.74 3gkfB1 ILE 43 HA -0.11 0.04 0.32 -0.75 4.18 3.68 3gkfB1 ILE 43 HB 0.03 0.13 0.07 -0.04 1.89 2.07 3gkfB1 ILE 43 HG12 -0.07 -0.07 -0.21 -0.04 1.49 1.11 3gkfB1 ILE 43 HG13 -0.01 0.28 -0.06 -0.04 1.21 1.38 3gkfB1 ILE 43 HG23 -0.54 -0.05 -0.33 -0.04 0.93 -0.04 3gkfB1 ILE 43 HD13 -0.02 -0.05 -0.29 -0.04 0.88 0.48 3gkfB1 PHE 44 H 0.21 0.71 0.03 -0.55 8.34 8.74 3gkfB1 PHE 44 HA -0.03 0.08 0.43 -0.75 4.62 4.35 3gkfB1 PHE 44 HB2 -0.04 0.03 -0.03 -0.04 3.15 3.07 3gkfB1 PHE 44 HB3 -0.07 -0.00 -0.36 -0.04 3.06 2.58 3gkfB1 PHE 44 HD2 -0.03 0.16 -0.13 -0.04 7.28 7.23 3gkfB1 PHE 44 HE2 -0.02 -0.05 -0.23 -0.04 7.38 7.03 3gkfB1 PHE 44 HZ -0.02 -0.08 -0.27 -0.04 7.32 6.90 3gkfB1 ASN 45 H -0.01 0.57 0.21 -0.55 8.53 8.76 3gkfB1 ASN 45 HA 0.01 0.23 0.38 -0.75 4.76 4.63 3gkfB1 ASN 45 HB2 0.01 0.12 0.19 -0.04 2.88 3.15 3gkfB1 ASN 45 HB3 -0.20 -0.07 0.24 -0.04 2.79 2.72 3gkfB1 ASN 45 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 3gkfB1 ASN 45 HD22 0.07 0.10 0.07 -0.04 7.74 7.95 3gkfB1 PRO 46 HA -0.12 0.09 0.37 -0.51 4.44 4.28 3gkfB1 PRO 46 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.21 3gkfB1 PRO 46 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 3gkfB1 PRO 46 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 3gkfB1 PRO 46 HG3 0.00 0.17 0.16 -0.04 2.03 2.32 3gkfB1 PRO 46 HD2 -0.00 -0.06 0.25 -0.04 3.68 3.82 3gkfB1 PRO 46 HD3 0.01 0.36 0.30 -0.04 3.65 4.28 3gkfB1 LYS 47 H -0.03 0.10 -0.04 -0.55 8.42 7.89 3gkfB1 LYS 47 HA -0.04 0.08 0.51 -0.75 4.32 4.12 3gkfB1 LYS 47 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 3gkfB1 LYS 47 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 3gkfB1 LYS 47 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 3gkfB1 LYS 47 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 3gkfB1 LYS 47 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 3gkfB1 LYS 47 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3gkfB1 LYS 47 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3gkfB1 LYS 47 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3gkfB1 THR 48 H -0.11 -0.01 -0.15 -0.55 8.28 7.46 3gkfB1 THR 48 HA -0.09 0.20 0.73 -0.75 4.39 4.49 3gkfB1 THR 48 HB -0.17 0.13 0.12 -0.04 4.32 4.35 3gkfB1 THR 48 HG23 -0.13 -0.03 -0.01 -0.04 1.22 1.01 3gkfB1 GLY 49 H -0.09 0.57 -0.11 -0.55 8.43 8.25 3gkfB1 GLY 49 HA2 -0.07 0.04 0.19 -0.51 4.01 3.66 3gkfB1 GLY 49 HA3 -0.10 -0.01 0.38 -0.51 4.01 3.78 3gkfB1 LYS 50 H -0.10 0.05 -0.05 -0.55 8.42 7.76 3gkfB1 LYS 50 HA 0.22 0.49 1.07 -0.75 4.32 5.34 3gkfB1 LYS 50 HB2 -0.24 -0.13 -0.20 -0.04 1.87 1.26 3gkfB1 LYS 50 HB3 -0.01 -0.14 -0.08 -0.04 1.79 1.52 3gkfB1 LYS 50 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 3gkfB1 LYS 50 HG3 -0.04 0.11 -0.58 -0.04 1.46 0.92 3gkfB1 LYS 50 HD2 -0.12 -0.07 -0.12 -0.04 1.69 1.33 3gkfB1 LYS 50 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.46 3gkfB1 LYS 50 HE2 -0.07 0.20 0.02 -0.04 2.99 3.10 3gkfB1 LYS 50 HE3 -0.07 -0.05 0.01 -0.04 2.99 2.84 3gkfB1 THR 51 H 0.04 0.42 0.44 -0.55 8.28 8.63 3gkfB1 THR 51 HA 0.07 0.17 1.03 -0.75 4.39 4.91 3gkfB1 THR 51 HB -0.60 0.05 -0.35 -0.04 4.32 3.39 3gkfB1 THR 51 HG23 -0.31 -0.04 -0.26 -0.04 1.22 0.56 3gkfB1 VAL 52 H 0.06 0.25 0.22 -0.55 8.24 8.22 3gkfB1 VAL 52 HA 0.01 0.17 1.05 -0.75 4.13 4.61 3gkfB1 VAL 52 HB -0.05 -0.02 0.27 -0.04 2.12 2.29 3gkfB1 VAL 52 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3gkfB1 VAL 52 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.79 3gkfB1 MET 53 H 0.01 0.55 0.25 -0.55 8.47 8.73 3gkfB1 MET 53 HA 0.00 0.33 0.91 -0.75 4.52 5.00 3gkfB1 MET 53 HB2 -0.07 0.05 -0.24 -0.04 2.15 1.85 3gkfB1 MET 53 HB3 -0.01 -0.06 -0.06 -0.04 2.03 1.86 3gkfB1 MET 53 HG2 0.02 -0.13 -0.56 -0.04 2.63 1.92 3gkfB1 MET 53 HG3 -0.03 0.13 -0.38 -0.04 2.56 2.23 3gkfB1 MET 53 HE3 -0.08 0.03 -0.31 -0.04 2.10 1.70 3gkfB1 LEU 54 H 0.10 0.70 0.28 -0.55 8.37 8.91 3gkfB1 LEU 54 HA 0.19 0.14 0.99 -0.75 4.35 4.92 3gkfB1 LEU 54 HB2 0.17 0.07 -0.02 -0.04 1.64 1.82 3gkfB1 LEU 54 HB3 0.25 0.05 0.16 -0.04 1.64 2.06 3gkfB1 LEU 54 HG 0.39 -0.11 -0.28 -0.04 1.64 1.60 3gkfB1 LEU 54 HD13 0.25 -0.01 -0.02 -0.04 0.93 1.11 3gkfB1 LEU 54 HD23 0.17 0.03 -0.16 -0.04 0.89 0.89 3gkfB1 ALA 55 H 0.21 0.18 -0.04 -0.55 8.40 8.20 3gkfB1 ALA 55 HA -0.03 0.19 0.89 -0.75 4.34 4.64 3gkfB1 ALA 55 HB3 0.03 -0.03 -0.04 -0.04 1.41 1.33 3gkfB1 PHE 56 H -0.60 0.77 0.28 -0.55 8.34 8.24 3gkfB1 PHE 56 HA -0.01 0.10 0.85 -0.75 4.62 4.80 3gkfB1 PHE 56 HB2 -0.10 -0.07 0.20 -0.04 3.15 3.14 3gkfB1 PHE 56 HB3 -0.24 0.08 -0.05 -0.04 3.06 2.80 3gkfB1 PHE 56 HD2 0.04 -0.08 -0.15 -0.04 7.28 7.04 3gkfB1 PHE 56 HE2 0.08 0.05 -0.08 -0.04 7.38 7.39 3gkfB1 PHE 56 HZ -0.12 0.08 -0.15 -0.04 7.32 7.09 3gkfB1 ASP 57 H -0.30 0.19 -0.11 -0.55 8.40 7.63 3gkfB1 ASP 57 HA -0.06 0.15 0.74 -0.75 4.63 4.70 3gkfB1 ASP 57 HB2 0.01 -0.00 0.04 -0.04 2.71 2.71 3gkfB1 ASP 57 HB3 -0.19 0.05 -0.20 -0.04 2.70 2.31 3gkfB1 HIS 58 H 0.01 0.17 -0.28 -0.55 8.41 7.76 3gkfB1 HIS 58 HA 0.21 0.08 0.12 -0.75 4.63 4.29 3gkfB1 HIS 58 HB2 0.00 0.08 -0.07 -0.04 3.26 3.23 3gkfB1 HIS 58 HB3 -0.00 0.04 0.02 -0.04 3.20 3.22 3gkfB1 HIS 58 HD2 0.23 0.04 -0.04 -0.04 6.97 7.14 3gkfB1 HIS 58 HE1 0.21 0.32 0.07 -0.04 7.75 8.30 3gkfB1 GLY 59 H 0.13 0.15 -0.43 -0.55 8.43 7.73 3gkfB1 GLY 59 HA2 -0.01 0.35 0.38 -0.51 4.01 4.22 3gkfB1 GLY 59 HA3 0.06 0.07 0.24 -0.51 4.01 3.88 3gkfB1 TYR 60 H 0.24 0.48 -0.51 -0.55 8.29 7.96 3gkfB1 TYR 60 HA 0.08 0.03 0.18 -0.75 4.56 4.09 3gkfB1 TYR 60 HB2 0.07 -0.01 0.15 -0.04 3.06 3.23 3gkfB1 TYR 60 HB3 0.07 0.12 0.18 -0.04 2.98 3.31 3gkfB1 TYR 60 HD2 0.11 0.04 -0.12 -0.04 7.15 7.14 3gkfB1 TYR 60 HE2 -0.01 -0.05 -0.19 -0.04 6.85 6.56 3gkfB1 PHE 61 H -0.20 0.23 -0.09 -0.55 8.34 7.73 3gkfB1 PHE 61 HA -0.05 0.38 0.98 -0.75 4.62 5.17 3gkfB1 PHE 61 HB2 -0.11 -0.07 -0.28 -0.04 3.15 2.65 3gkfB1 PHE 61 HB3 -0.29 -0.04 -0.18 -0.04 3.06 2.51 3gkfB1 PHE 61 HD2 -0.80 -0.06 -0.17 -0.04 7.28 6.21 3gkfB1 PHE 61 HE2 -0.12 -0.05 -0.08 -0.04 7.38 7.09 3gkfB1 PHE 61 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 3gkfB1 GLN 62 H -0.39 0.22 -0.08 -0.55 8.47 7.68 3gkfB1 GLN 62 HA -0.37 0.14 0.83 -0.75 4.36 4.20 3gkfB1 GLN 62 HB2 -0.46 0.28 -0.04 -0.04 2.15 1.89 3gkfB1 GLN 62 HB3 -0.28 -0.05 -0.07 -0.04 2.02 1.57 3gkfB1 GLN 62 HG2 -0.62 0.02 -0.07 -0.04 2.40 1.70 3gkfB1 GLN 62 HG3 -2.39 -0.06 -0.17 -0.04 2.39 -0.27 3gkfB1 GLN 62 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 3gkfB1 GLN 62 HE22 -0.09 0.03 -0.06 -0.04 7.69 7.53 3gkfB1 GLY 63 H -0.09 0.37 0.08 -0.55 8.43 8.24 3gkfB1 GLY 63 HA2 -0.02 0.06 0.33 -0.51 4.01 3.88 3gkfB1 GLY 63 HA3 -0.04 0.13 0.47 -0.51 4.01 4.06 3gkfB1 PRO 64 HA 0.00 0.10 0.32 -0.51 4.44 4.35 3gkfB1 PRO 64 HB2 -0.00 -0.02 0.21 -0.04 2.28 2.43 3gkfB1 PRO 64 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 3gkfB1 PRO 64 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 3gkfB1 PRO 64 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 3gkfB1 PRO 64 HD2 -0.02 0.14 0.11 -0.04 3.68 3.87 3gkfB1 PRO 64 HD3 -0.01 0.07 0.21 -0.04 3.65 3.88 3gkfB1 THR 65 H -0.02 0.40 0.06 -0.55 8.28 8.17 3gkfB1 THR 65 HA -0.03 0.10 0.39 -0.75 4.39 4.10 3gkfB1 THR 65 HB -0.01 -0.04 -0.05 -0.04 4.32 4.17 3gkfB1 THR 65 HG23 0.01 -0.06 -0.25 -0.04 1.22 0.87 3gkfB1 THR 66 H 0.00 0.12 0.11 -0.55 8.28 7.97 3gkfB1 THR 66 HA 0.02 0.06 0.34 -0.75 4.39 4.06 3gkfB1 THR 66 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 3gkfB1 THR 66 HG23 0.01 0.03 -0.04 -0.04 1.22 1.17 3gkfB1 GLY 67 H 0.04 0.13 0.18 -0.55 8.43 8.23 3gkfB1 GLY 67 HA2 0.08 0.09 0.34 -0.51 4.01 4.02 3gkfB1 GLY 67 HA3 0.23 0.20 0.58 -0.51 4.01 4.51 3gkfB1 LEU 68 H 0.05 0.54 -0.48 -0.55 8.37 7.94 3gkfB1 LEU 68 HA -0.04 0.19 0.69 -0.75 4.35 4.44 3gkfB1 LEU 68 HB2 0.01 0.06 -0.11 -0.04 1.64 1.57 3gkfB1 LEU 68 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 3gkfB1 LEU 68 HG -0.00 0.07 -0.45 -0.04 1.64 1.22 3gkfB1 LEU 68 HD13 0.00 -0.06 -0.15 -0.04 0.93 0.68 3gkfB1 LEU 68 HD23 -0.40 0.02 -0.10 -0.04 0.89 0.37 3gkfB1 GLU 69 H 0.02 -0.02 -0.17 -0.55 8.60 7.89 3gkfB1 GLU 69 HA 0.01 0.09 0.36 -0.75 4.29 3.99 3gkfB1 GLU 69 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 3gkfB1 GLU 69 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3gkfB1 GLU 69 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 3gkfB1 GLU 69 HG3 0.01 0.17 -0.04 -0.04 2.34 2.44 3gkfB1 ARG 70 H -0.01 0.12 -0.28 -0.55 8.46 7.74 3gkfB1 ARG 70 HA 0.00 0.28 0.98 -0.75 4.34 4.84 3gkfB1 ARG 70 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.98 3gkfB1 ARG 70 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 3gkfB1 ARG 70 HG2 -0.00 -0.06 -0.46 -0.04 1.67 1.11 3gkfB1 ARG 70 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.61 3gkfB1 ARG 70 HD2 0.00 0.10 -0.01 -0.04 3.22 3.28 3gkfB1 ARG 70 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16 3gkfB1 ILE 71 H 0.01 0.35 -0.07 -0.55 8.25 7.98 3gkfB1 ILE 71 HA -0.10 0.05 0.37 -0.75 4.18 3.75 3gkfB1 ILE 71 HB 0.05 0.03 0.03 -0.04 1.89 1.95 3gkfB1 ILE 71 HG12 0.05 0.07 0.06 -0.04 1.49 1.63 3gkfB1 ILE 71 HG13 0.15 -0.01 0.03 -0.04 1.21 1.34 3gkfB1 ILE 71 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.70 3gkfB1 ILE 71 HD13 0.06 -0.01 0.03 -0.04 0.88 0.93 3gkfB1 ASP 72 H -0.00 0.07 -0.26 -0.55 8.40 7.66 3gkfB1 ASP 72 HA 0.00 0.21 0.18 -0.75 4.63 4.27 3gkfB1 ASP 72 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 3gkfB1 ASP 72 HB3 0.02 0.04 0.09 -0.04 2.70 2.82 3gkfB1 ILE 73 H -0.05 0.10 -0.53 -0.55 8.25 7.23 3gkfB1 ILE 73 HA -0.06 0.26 0.93 -0.75 4.18 4.56 3gkfB1 ILE 73 HB -0.03 -0.09 0.10 -0.04 1.89 1.83 3gkfB1 ILE 73 HG12 -0.03 0.04 0.00 -0.04 1.49 1.47 3gkfB1 ILE 73 HG13 -0.02 0.03 -0.21 -0.04 1.21 0.96 3gkfB1 ILE 73 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 3gkfB1 ILE 73 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 3gkfB1 ASN 74 H -0.06 0.36 0.17 -0.55 8.53 8.45 3gkfB1 ASN 74 HA -0.06 0.08 0.48 -0.75 4.76 4.51 3gkfB1 ASN 74 HB2 -0.04 -0.00 0.17 -0.04 2.88 2.96 3gkfB1 ASN 74 HB3 -0.06 0.03 0.01 -0.04 2.79 2.73 3gkfB1 ASN 74 HD21 0.05 0.05 0.10 -0.04 7.03 7.19 3gkfB1 ASN 74 HD22 0.05 0.07 0.05 -0.04 7.74 7.87 3gkfB1 ILE 75 H -0.18 0.34 0.09 -0.55 8.25 7.94 3gkfB1 ILE 75 HA -0.24 0.11 0.53 -0.75 4.18 3.83 3gkfB1 ILE 75 HB -0.41 0.09 0.06 -0.04 1.89 1.59 3gkfB1 ILE 75 HG12 -0.17 -0.05 0.03 -0.04 1.49 1.27 3gkfB1 ILE 75 HG13 -0.31 -0.09 0.02 -0.04 1.21 0.80 3gkfB1 ILE 75 HG23 -0.65 -0.02 -0.07 -0.04 0.93 0.16 3gkfB1 ILE 75 HD13 -0.14 0.04 -0.07 -0.04 0.88 0.67 3gkfB1 ALA 76 H -0.32 0.24 -0.26 -0.55 8.40 7.51 3gkfB1 ALA 76 HA -1.41 -0.00 0.32 -0.75 4.34 2.49 3gkfB1 ALA 76 HB3 -0.15 0.02 0.07 -0.04 1.41 1.30 3gkfB1 PRO 77 HA -0.10 0.06 0.48 -0.51 4.44 4.36 3gkfB1 PRO 77 HB2 -0.06 -0.01 -0.09 -0.04 2.28 2.08 3gkfB1 PRO 77 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.00 3gkfB1 PRO 77 HG2 -0.12 0.23 -0.03 -0.04 2.03 2.06 3gkfB1 PRO 77 HG3 -0.08 0.03 0.07 -0.04 2.03 2.00 3gkfB1 PRO 77 HD2 -0.23 -0.08 -0.44 -0.04 3.68 2.89 3gkfB1 PRO 77 HD3 -0.15 0.12 0.02 -0.04 3.65 3.60 3gkfB1 LEU 78 H -0.36 0.46 -0.53 -0.55 8.37 7.40 3gkfB1 LEU 78 HA 0.11 0.03 0.31 -0.75 4.35 4.05 3gkfB1 LEU 78 HB2 -0.23 0.28 0.10 -0.04 1.64 1.75 3gkfB1 LEU 78 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.49 3gkfB1 LEU 78 HG -0.11 0.18 0.09 -0.04 1.64 1.75 3gkfB1 LEU 78 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 3gkfB1 LEU 78 HD23 -0.00 -0.03 -0.18 -0.04 0.89 0.64 3gkfB1 PHE 79 H -0.42 0.39 -0.24 -0.55 8.34 7.51 3gkfB1 PHE 79 HA 0.01 -0.03 0.20 -0.75 4.62 4.06 3gkfB1 PHE 79 HB2 -0.03 0.05 0.10 -0.04 3.15 3.23 3gkfB1 PHE 79 HB3 -0.00 0.04 -0.04 -0.04 3.06 3.02 3gkfB1 PHE 79 HD2 -0.03 -0.01 -0.00 -0.04 7.28 7.20 3gkfB1 PHE 79 HE2 -0.38 -0.04 -0.03 -0.04 7.38 6.89 3gkfB1 PHE 79 HZ -0.20 -0.08 -0.17 -0.04 7.32 6.83 3gkfB1 GLU 80 H -0.02 0.16 -0.19 -0.55 8.60 8.00 3gkfB1 GLU 80 HA -0.04 0.16 0.22 -0.75 4.29 3.87 3gkfB1 GLU 80 HB2 -0.36 -0.02 -0.01 -0.04 2.09 1.66 3gkfB1 GLU 80 HB3 -0.12 0.02 0.10 -0.04 1.99 1.96 3gkfB1 GLU 80 HG2 -0.11 -0.01 0.05 -0.04 2.34 2.23 3gkfB1 GLU 80 HG3 -0.57 0.03 -0.02 -0.04 2.34 1.74 3gkfB1 HIS 81 H -0.01 0.34 -0.62 -0.55 8.41 7.58 3gkfB1 HIS 81 HA 0.02 0.16 0.66 -0.75 4.63 4.72 3gkfB1 HIS 81 HB2 0.02 -0.00 0.04 -0.04 3.26 3.27 3gkfB1 HIS 81 HB3 0.01 -0.08 0.10 -0.04 3.20 3.19 3gkfB1 HIS 81 HD2 -0.01 0.07 0.02 -0.04 6.97 7.01 3gkfB1 HIS 81 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 3gkfB1 ALA 82 H 0.07 0.66 -0.24 -0.55 8.40 8.33 3gkfB1 ALA 82 HA 0.05 0.07 0.95 -0.75 4.34 4.65 3gkfB1 ALA 82 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.46 3gkfB1 ASP 83 H 0.01 0.39 0.35 -0.55 8.40 8.60 3gkfB1 ASP 83 HA 0.01 0.13 0.73 -0.75 4.63 4.74 3gkfB1 ASP 83 HB2 -0.02 -0.01 0.30 -0.04 2.71 2.94 3gkfB1 ASP 83 HB3 -0.01 0.24 0.16 -0.04 2.70 3.04 3gkfB1 VAL 84 H -0.01 0.23 0.21 -0.55 8.24 8.13 3gkfB1 VAL 84 HA -0.03 0.38 0.80 -0.75 4.13 4.53 3gkfB1 VAL 84 HB -0.10 0.17 -0.26 -0.04 2.12 1.90 3gkfB1 VAL 84 HG13 -0.10 -0.06 -0.24 -0.04 0.97 0.54 3gkfB1 VAL 84 HG23 -0.07 0.01 -0.36 -0.04 0.95 0.49 3gkfB1 LEU 85 H -0.03 0.79 0.25 -0.55 8.37 8.83 3gkfB1 LEU 85 HA 0.11 0.17 0.84 -0.75 4.35 4.72 3gkfB1 LEU 85 HB2 -0.07 -0.00 -0.02 -0.04 1.64 1.51 3gkfB1 LEU 85 HB3 0.12 -0.09 -0.01 -0.04 1.64 1.61 3gkfB1 LEU 85 HG -0.04 0.15 -0.15 -0.04 1.64 1.56 3gkfB1 LEU 85 HD13 -0.44 -0.00 -0.12 -0.04 0.93 0.33 3gkfB1 LEU 85 HD23 0.23 -0.00 -0.12 -0.04 0.89 0.95 3gkfB1 MET 86 H -0.12 0.50 0.20 -0.55 8.47 8.50 3gkfB1 MET 86 HA -0.20 0.33 0.78 -0.75 4.52 4.67 3gkfB1 MET 86 HB2 -0.11 0.12 -0.20 -0.04 2.15 1.92 3gkfB1 MET 86 HB3 -0.12 -0.16 -0.03 -0.04 2.03 1.68 3gkfB1 MET 86 HG2 -0.18 -0.25 -0.26 -0.04 2.63 1.89 3gkfB1 MET 86 HG3 -0.17 0.25 -0.08 -0.04 2.56 2.51 3gkfB1 MET 86 HE3 -0.10 -0.03 -0.22 -0.04 2.10 1.71 3gkfB1 CYS 87 H -0.29 0.46 0.13 -0.55 8.50 8.25 3gkfB1 CYS 87 HA -0.47 -0.01 0.50 -0.75 4.58 3.85 3gkfB1 CYS 87 HB2 -0.31 -0.11 0.09 -0.04 2.97 2.60 3gkfB1 CYS 87 HB3 -1.62 0.07 -0.26 -0.04 2.97 1.12 3gkfB1 THR 88 H -0.11 0.11 0.18 -0.55 8.28 7.91 3gkfB1 THR 88 HA -0.09 0.28 0.85 -0.75 4.39 4.67 3gkfB1 THR 88 HB -0.01 -0.09 0.17 -0.04 4.32 4.35 3gkfB1 THR 88 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 3gkfB1 ARG 89 H -0.05 0.28 0.20 -0.55 8.46 8.33 3gkfB1 ARG 89 HA -0.04 0.18 0.37 -0.75 4.34 4.10 3gkfB1 ARG 89 HB2 -0.03 0.10 0.04 -0.04 1.90 1.97 3gkfB1 ARG 89 HB3 -0.04 0.05 0.10 -0.04 1.80 1.87 3gkfB1 ARG 89 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.65 3gkfB1 ARG 89 HG3 -0.01 0.03 -0.27 -0.04 1.67 1.38 3gkfB1 ARG 89 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.14 3gkfB1 ARG 89 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3gkfB1 GLY 90 H -0.00 0.03 -0.14 -0.55 8.43 7.78 3gkfB1 GLY 90 HA2 0.01 0.15 0.39 -0.51 4.01 4.05 3gkfB1 GLY 90 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 3gkfB1 ILE 91 H 0.02 -0.02 -0.21 -0.55 8.25 7.49 3gkfB1 ILE 91 HA 0.06 0.08 0.29 -0.75 4.18 3.86 3gkfB1 ILE 91 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 3gkfB1 ILE 91 HG12 0.07 -0.06 0.02 -0.04 1.49 1.47 3gkfB1 ILE 91 HG13 0.11 0.00 0.06 -0.04 1.21 1.34 3gkfB1 ILE 91 HG23 0.25 0.03 -0.25 -0.04 0.93 0.93 3gkfB1 ILE 91 HD13 0.10 0.02 0.01 -0.04 0.88 0.97 3gkfB1 LEU 92 H 0.00 0.50 -0.27 -0.55 8.37 8.06 3gkfB1 LEU 92 HA 0.03 0.01 0.31 -0.75 4.35 3.94 3gkfB1 LEU 92 HB2 -0.05 -0.04 -0.05 -0.04 1.64 1.47 3gkfB1 LEU 92 HB3 -0.02 0.00 0.07 -0.04 1.64 1.65 3gkfB1 LEU 92 HG -0.03 0.09 -0.26 -0.04 1.64 1.40 3gkfB1 LEU 92 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 3gkfB1 LEU 92 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.71 3gkfB1 ARG 93 H 0.01 0.45 -0.19 -0.55 8.46 8.18 3gkfB1 ARG 93 HA 0.00 0.11 0.39 -0.75 4.34 4.10 3gkfB1 ARG 93 HB2 0.01 0.03 0.16 -0.04 1.90 2.05 3gkfB1 ARG 93 HB3 0.01 -0.03 0.00 -0.04 1.80 1.73 3gkfB1 ARG 93 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 3gkfB1 ARG 93 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 3gkfB1 ARG 93 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 3gkfB1 ARG 93 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 3gkfB1 SER 94 H 0.03 0.29 -0.23 -0.55 8.46 8.00 3gkfB1 SER 94 HA 0.02 0.06 0.22 -0.75 4.49 4.04 3gkfB1 SER 94 HB2 0.03 -0.06 -0.05 -0.04 3.95 3.82 3gkfB1 SER 94 HB3 0.02 -0.06 0.05 -0.04 3.93 3.91 3gkfB1 VAL 95 H 0.06 0.51 -0.01 -0.55 8.24 8.25 3gkfB1 VAL 95 HA 0.05 0.24 0.96 -0.75 4.13 4.64 3gkfB1 VAL 95 HB 0.07 -0.08 0.08 -0.04 2.12 2.15 3gkfB1 VAL 95 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 3gkfB1 VAL 95 HG23 0.10 -0.03 -0.06 -0.04 0.95 0.92 3gkfB1 VAL 96 H 0.06 0.36 -0.02 -0.55 8.24 8.09 3gkfB1 VAL 96 HA 0.15 0.16 0.94 -0.75 4.13 4.62 3gkfB1 VAL 96 HB -0.02 0.14 0.14 -0.04 2.12 2.33 3gkfB1 VAL 96 HG13 -0.37 0.02 -0.12 -0.04 0.97 0.47 3gkfB1 VAL 96 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.83 3gkfB1 PRO 97 HA 0.03 0.18 0.49 -0.51 4.44 4.63 3gkfB1 PRO 97 HB2 0.06 -0.07 0.03 -0.04 2.28 2.27 3gkfB1 PRO 97 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 3gkfB1 PRO 97 HG2 0.11 0.04 0.04 -0.04 2.03 2.18 3gkfB1 PRO 97 HG3 0.07 0.06 -0.04 -0.04 2.03 2.09 3gkfB1 PRO 97 HD2 0.26 0.06 0.20 -0.04 3.68 4.16 3gkfB1 PRO 97 HD3 0.20 0.42 0.12 -0.04 3.65 4.35 3gkfB1 PRO 98 HA -0.02 0.14 0.44 -0.51 4.44 4.49 3gkfB1 PRO 98 HB2 0.00 -0.03 0.02 -0.04 2.28 2.24 3gkfB1 PRO 98 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 3gkfB1 PRO 98 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 3gkfB1 PRO 98 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 3gkfB1 PRO 98 HD2 0.01 0.01 0.24 -0.04 3.68 3.91 3gkfB1 PRO 98 HD3 0.01 0.40 0.29 -0.04 3.65 4.30 3gkfB1 ALA 99 H 0.01 0.10 -0.27 -0.55 8.40 7.69 3gkfB1 ALA 99 HA 0.00 0.11 0.33 -0.75 4.34 4.04 3gkfB1 ALA 99 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 3gkfB1 THR 100 H 0.00 0.48 -0.81 -0.55 8.28 7.40 3gkfB1 THR 100 HA 0.05 -0.01 0.31 -0.75 4.39 3.98 3gkfB1 THR 100 HB -0.10 -0.05 -0.07 -0.04 4.32 4.06 3gkfB1 THR 100 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.17 3gkfB1 ASN 101 H -0.01 0.32 -0.45 -0.55 8.53 7.83 3gkfB1 ASN 101 HA -0.01 0.02 0.22 -0.75 4.76 4.23 3gkfB1 ASN 101 HB2 0.00 0.08 -0.18 -0.04 2.88 2.73 3gkfB1 ASN 101 HB3 0.00 0.08 0.01 -0.04 2.79 2.85 3gkfB1 ASN 101 HD21 0.01 -0.06 0.04 -0.04 7.03 6.97 3gkfB1 ASN 101 HD22 0.01 0.02 0.06 -0.04 7.74 7.78 3gkfB1 ARG 102 H -0.05 0.02 -0.34 -0.55 8.46 7.54 3gkfB1 ARG 102 HA -0.01 0.29 0.94 -0.75 4.34 4.80 3gkfB1 ARG 102 HB2 -0.02 0.04 -0.20 -0.04 1.90 1.68 3gkfB1 ARG 102 HB3 -0.06 -0.17 -0.15 -0.04 1.80 1.38 3gkfB1 ARG 102 HG2 0.01 -0.23 -0.29 -0.04 1.67 1.12 3gkfB1 ARG 102 HG3 -0.01 0.22 0.07 -0.04 1.67 1.91 3gkfB1 ARG 102 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 3gkfB1 ARG 102 HD3 0.01 0.20 0.12 -0.04 3.22 3.51 3gkfB1 PRO 103 HA -0.03 0.06 0.46 -0.51 4.44 4.42 3gkfB1 PRO 103 HB2 -0.04 -0.10 -0.06 -0.04 2.28 2.04 3gkfB1 PRO 103 HB3 -0.03 -0.01 -0.00 -0.04 2.02 1.95 3gkfB1 PRO 103 HG2 -0.02 0.32 0.09 -0.04 2.03 2.37 3gkfB1 PRO 103 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.03 3gkfB1 PRO 103 HD2 -0.02 0.41 0.35 -0.04 3.68 4.38 3gkfB1 PRO 103 HD3 -0.01 0.15 0.29 -0.04 3.65 4.04 3gkfB1 VAL 104 H -0.05 0.21 0.24 -0.55 8.24 8.09 3gkfB1 VAL 104 HA -0.07 0.27 1.05 -0.75 4.13 4.62 3gkfB1 VAL 104 HB -0.10 -0.10 -0.09 -0.04 2.12 1.78 3gkfB1 VAL 104 HG13 -0.08 0.05 -0.18 -0.04 0.97 0.71 3gkfB1 VAL 104 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 3gkfB1 VAL 105 H -0.09 0.77 0.24 -0.55 8.24 8.61 3gkfB1 VAL 105 HA -0.06 0.21 0.88 -0.75 4.13 4.40 3gkfB1 VAL 105 HB -0.09 -0.01 0.01 -0.04 2.12 2.00 3gkfB1 VAL 105 HG13 -0.07 -0.04 -0.49 -0.04 0.97 0.32 3gkfB1 VAL 105 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.57 3gkfB1 LEU 106 H -0.07 0.51 0.17 -0.55 8.37 8.43 3gkfB1 LEU 106 HA -0.12 0.14 0.57 -0.75 4.35 4.18 3gkfB1 LEU 106 HB2 -0.07 0.09 0.17 -0.04 1.64 1.79 3gkfB1 LEU 106 HB3 -0.08 -0.03 -0.12 -0.04 1.64 1.37 3gkfB1 LEU 106 HG -0.07 0.08 -0.09 -0.04 1.64 1.52 3gkfB1 LEU 106 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 3gkfB1 LEU 106 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 3gkfB1 ARG 107 H -0.14 0.53 0.29 -0.55 8.46 8.59 3gkfB1 ARG 107 HA -0.16 0.08 0.67 -0.75 4.34 4.18 3gkfB1 ARG 107 HB2 -0.19 -0.02 -0.03 -0.04 1.90 1.62 3gkfB1 ARG 107 HB3 -0.17 -0.00 -0.06 -0.04 1.80 1.53 3gkfB1 ARG 107 HG2 -0.35 -0.06 -0.02 -0.04 1.67 1.20 3gkfB1 ARG 107 HG3 -0.32 0.03 -0.28 -0.04 1.67 1.06 3gkfB1 ARG 107 HD2 -1.40 0.12 -0.05 -0.04 3.22 1.86 3gkfB1 ARG 107 HD3 -0.43 -0.19 0.00 -0.04 3.22 2.57 3gkfB1 ALA 108 H -0.16 0.92 0.40 -0.55 8.40 9.01 3gkfB1 ALA 108 HA -0.11 0.12 0.81 -0.75 4.34 4.41 3gkfB1 ALA 108 HB3 -0.08 0.02 0.01 -0.04 1.41 1.32 3gkfB1 SER 109 H -0.28 0.13 0.12 -0.55 8.46 7.89 3gkfB1 SER 109 HA -0.09 0.35 0.98 -0.75 4.49 4.99 3gkfB1 SER 109 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 3gkfB1 SER 109 HB3 -0.09 -0.01 0.09 -0.04 3.93 3.88 3gkfB1 GLY 110 H -0.01 0.50 0.30 -0.55 8.43 8.67 3gkfB1 GLY 110 HA2 0.27 0.02 0.29 -0.51 4.01 4.09 3gkfB1 GLY 110 HA3 0.07 0.09 0.49 -0.51 4.01 4.14 3gkfB1 ALA 111 H 0.13 0.23 0.19 -0.55 8.40 8.40 3gkfB1 ALA 111 HA 0.05 0.03 0.35 -0.75 4.34 4.03 3gkfB1 ALA 111 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 3gkfB1 ASN 112 H 0.15 -0.06 -0.26 -0.55 8.53 7.81 3gkfB1 ASN 112 HA 0.02 0.21 0.84 -0.75 4.76 5.09 3gkfB1 ASN 112 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 3gkfB1 ASN 112 HB3 -0.02 0.16 -0.19 -0.04 2.79 2.70 3gkfB1 ASN 112 HD21 -0.18 -0.17 -0.14 -0.04 7.03 6.50 3gkfB1 ASN 112 HD22 -0.10 0.71 0.07 -0.04 7.74 8.37 3gkfB1 SER 113 H 0.06 0.25 0.12 -0.55 8.46 8.35 3gkfB1 SER 113 HA 0.10 0.33 0.87 -0.75 4.49 5.04 3gkfB1 SER 113 HB2 0.04 -0.56 -0.00 -0.04 3.95 3.39 3gkfB1 SER 113 HB3 0.04 0.12 0.10 -0.04 3.93 4.15 3gkfB1 ILE 114 H 0.02 0.41 0.22 -0.55 8.25 8.35 3gkfB1 ILE 114 HA 0.12 0.11 0.64 -0.75 4.18 4.30 3gkfB1 ILE 114 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 3gkfB1 ILE 114 HG12 -0.02 -0.05 0.10 -0.04 1.49 1.47 3gkfB1 ILE 114 HG13 -0.01 0.00 -0.26 -0.04 1.21 0.91 3gkfB1 ILE 114 HG23 -0.12 0.08 0.02 -0.04 0.93 0.87 3gkfB1 ILE 114 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 3gkfB1 LEU 115 H 0.03 -0.02 -0.43 -0.55 8.37 7.40 3gkfB1 LEU 115 HA 0.02 0.18 0.66 -0.75 4.35 4.46 3gkfB1 LEU 115 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 3gkfB1 LEU 115 HB3 0.02 0.02 0.10 -0.04 1.64 1.73 3gkfB1 LEU 115 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 3gkfB1 LEU 115 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 3gkfB1 LEU 115 HD23 0.01 0.02 -0.10 -0.04 0.89 0.77 3gkfB1 ALA 116 H 0.04 0.35 -0.38 -0.55 8.40 7.87 3gkfB1 ALA 116 HA 0.03 0.17 0.76 -0.75 4.34 4.55 3gkfB1 ALA 116 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 3gkfB1 GLU 117 H 0.04 0.12 0.13 -0.55 8.60 8.35 3gkfB1 GLU 117 HA 0.03 0.06 0.38 -0.75 4.29 4.01 3gkfB1 GLU 117 HB2 0.10 0.07 0.13 -0.04 2.09 2.34 3gkfB1 GLU 117 HB3 0.14 0.06 0.16 -0.04 1.99 2.30 3gkfB1 GLU 117 HG2 0.37 0.04 -0.06 -0.04 2.34 2.65 3gkfB1 GLU 117 HG3 0.05 -0.19 -0.46 -0.04 2.34 1.70 3gkfB1 LEU 118 H -0.01 0.12 0.22 -0.55 8.37 8.15 3gkfB1 LEU 118 HA -0.02 0.21 0.29 -0.75 4.35 4.08 3gkfB1 LEU 118 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 3gkfB1 LEU 118 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.62 3gkfB1 LEU 118 HG -0.13 -0.02 -0.33 -0.04 1.64 1.12 3gkfB1 LEU 118 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.81 3gkfB1 LEU 118 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 3gkfB1 SER 119 H -0.19 0.00 -0.18 -0.55 8.46 7.55 3gkfB1 SER 119 HA -1.76 0.17 0.21 -0.75 4.49 2.35 3gkfB1 SER 119 HB2 -0.49 0.06 0.01 -0.04 3.95 3.49 3gkfB1 SER 119 HB3 -0.49 0.04 0.02 -0.04 3.93 3.46 3gkfB1 ASN 120 H -0.16 0.31 -0.77 -0.55 8.53 7.37 3gkfB1 ASN 120 HA -0.54 0.04 0.52 -0.75 4.76 4.02 3gkfB1 ASN 120 HB2 -0.34 -0.16 0.03 -0.04 2.88 2.37 3gkfB1 ASN 120 HB3 -0.19 0.12 0.18 -0.04 2.79 2.85 3gkfB1 ASN 120 HD21 -0.23 0.00 0.00 -0.04 7.03 6.76 3gkfB1 ASN 120 HD22 -0.17 -0.05 0.05 -0.04 7.74 7.54 3gkfB1 GLU 121 H -0.04 0.32 0.14 -0.55 8.60 8.48 3gkfB1 GLU 121 HA 0.01 0.37 0.78 -0.75 4.29 4.70 3gkfB1 GLU 121 HB2 0.18 0.00 0.01 -0.04 2.09 2.25 3gkfB1 GLU 121 HB3 0.07 -0.05 0.01 -0.04 1.99 1.98 3gkfB1 GLU 121 HG2 0.15 0.01 -0.18 -0.04 2.34 2.27 3gkfB1 GLU 121 HG3 0.16 0.06 -0.31 -0.04 2.34 2.21 3gkfB1 ALA 122 H 0.00 0.60 0.30 -0.55 8.40 8.76 3gkfB1 ALA 122 HA -0.01 0.15 0.78 -0.75 4.34 4.51 3gkfB1 ALA 122 HB3 -0.02 0.00 0.00 -0.04 1.41 1.36 3gkfB1 VAL 123 H -0.02 0.11 0.14 -0.55 8.24 7.92 3gkfB1 VAL 123 HA -0.04 0.20 0.69 -0.75 4.13 4.23 3gkfB1 VAL 123 HB -0.02 -0.05 0.14 -0.04 2.12 2.16 3gkfB1 VAL 123 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 3gkfB1 VAL 123 HG23 -0.03 0.00 0.08 -0.04 0.95 0.96 3gkfB1 ALA 124 H -0.06 0.84 0.19 -0.55 8.40 8.83 3gkfB1 ALA 124 HA -0.02 0.17 0.58 -0.75 4.34 4.31 3gkfB1 ALA 124 HB3 -0.06 -0.04 -0.34 -0.04 1.41 0.93 3gkfB1 LEU 125 H -0.04 0.28 0.04 -0.55 8.37 8.11 3gkfB1 LEU 125 HA -0.02 0.08 0.28 -0.75 4.35 3.93 3gkfB1 LEU 125 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.62 3gkfB1 LEU 125 HB3 -0.03 0.14 0.07 -0.04 1.64 1.77 3gkfB1 LEU 125 HG -0.06 -0.04 -0.16 -0.04 1.64 1.34 3gkfB1 LEU 125 HD13 -0.04 0.03 -0.25 -0.04 0.93 0.63 3gkfB1 LEU 125 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3gkfB1 SER 126 H -0.02 0.13 0.11 -0.55 8.46 8.13 3gkfB1 SER 126 HA -0.02 0.20 0.62 -0.75 4.49 4.55 3gkfB1 SER 126 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 3gkfB1 SER 126 HB3 -0.01 0.13 0.09 -0.04 3.93 4.10 3gkfB1 MET 127 H -0.02 0.25 0.17 -0.55 8.47 8.33 3gkfB1 MET 127 HA -0.02 0.11 0.35 -0.75 4.52 4.21 3gkfB1 MET 127 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 3gkfB1 MET 127 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.01 3gkfB1 MET 127 HG2 -0.01 0.16 -0.23 -0.04 2.63 2.51 3gkfB1 MET 127 HG3 -0.01 -0.03 -0.16 -0.04 2.56 2.32 3gkfB1 MET 127 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 3gkfB1 ASP 128 H -0.01 0.01 -0.34 -0.55 8.40 7.51 3gkfB1 ASP 128 HA -0.01 0.15 0.31 -0.75 4.63 4.33 3gkfB1 ASP 128 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 3gkfB1 ASP 128 HB3 -0.01 -0.14 0.04 -0.04 2.70 2.55 3gkfB1 ASP 129 H -0.01 0.11 -0.24 -0.55 8.40 7.70 3gkfB1 ASP 129 HA -0.01 0.12 0.48 -0.75 4.63 4.46 3gkfB1 ASP 129 HB2 -0.01 -0.09 0.10 -0.04 2.71 2.66 3gkfB1 ASP 129 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 3gkfB1 ALA 130 H -0.02 0.38 -0.20 -0.55 8.40 8.01 3gkfB1 ALA 130 HA -0.03 0.02 0.34 -0.75 4.34 3.92 3gkfB1 ALA 130 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 3gkfB1 VAL 131 H -0.01 0.67 -0.23 -0.55 8.24 8.12 3gkfB1 VAL 131 HA -0.01 0.09 0.38 -0.75 4.13 3.84 3gkfB1 VAL 131 HB -0.01 0.12 0.11 -0.04 2.12 2.30 3gkfB1 VAL 131 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3gkfB1 VAL 131 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3gkfB1 ARG 132 H -0.01 0.23 -0.27 -0.55 8.46 7.85 3gkfB1 ARG 132 HA -0.01 0.03 0.39 -0.75 4.34 4.00 3gkfB1 ARG 132 HB2 -0.01 0.01 0.16 -0.04 1.90 2.02 3gkfB1 ARG 132 HB3 -0.01 0.10 0.16 -0.04 1.80 2.00 3gkfB1 ARG 132 HG2 -0.01 0.04 -0.12 -0.04 1.67 1.54 3gkfB1 ARG 132 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.70 3gkfB1 ARG 132 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.11 3gkfB1 ARG 132 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3gkfB1 LEU 133 H -0.02 0.31 -0.57 -0.55 8.37 7.54 3gkfB1 LEU 133 HA -0.01 0.09 0.54 -0.75 4.35 4.22 3gkfB1 LEU 133 HB2 -0.02 0.03 0.06 -0.04 1.64 1.66 3gkfB1 LEU 133 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.58 3gkfB1 LEU 133 HG -0.02 0.06 -0.07 -0.04 1.64 1.56 3gkfB1 LEU 133 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.75 3gkfB1 LEU 133 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3gkfB1 ASN 134 H -0.01 0.39 -0.50 -0.55 8.53 7.87 3gkfB1 ASN 134 HA -0.00 0.06 0.32 -0.75 4.76 4.38 3gkfB1 ASN 134 HB2 -0.00 -0.03 -0.21 -0.04 2.88 2.59 3gkfB1 ASN 134 HB3 -0.01 0.15 0.06 -0.04 2.79 2.95 3gkfB1 ASN 134 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 3gkfB1 ASN 134 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3gkfB1 SER 135 H -0.02 0.34 -0.07 -0.55 8.46 8.16 3gkfB1 SER 135 HA -0.03 0.08 0.55 -0.75 4.49 4.33 3gkfB1 SER 135 HB2 -0.03 -0.05 -0.15 -0.04 3.95 3.68 3gkfB1 SER 135 HB3 -0.04 -0.03 0.12 -0.04 3.93 3.94 3gkfB1 CYS 136 H -0.03 0.57 0.39 -0.55 8.50 8.88 3gkfB1 CYS 136 HA -0.01 0.16 0.85 -0.75 4.58 4.82 3gkfB1 CYS 136 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.89 3gkfB1 CYS 136 HB3 -0.01 0.05 0.01 -0.04 2.97 2.98 3gkfB1 ALA 137 H -0.03 0.22 0.21 -0.55 8.40 8.24 3gkfB1 ALA 137 HA -0.02 0.25 0.41 -0.75 4.34 4.22 3gkfB1 ALA 137 HB3 -0.01 0.03 -0.21 -0.04 1.41 1.17 3gkfB1 VAL 138 H -0.03 0.60 0.28 -0.55 8.24 8.54 3gkfB1 VAL 138 HA -0.06 0.24 0.95 -0.75 4.13 4.50 3gkfB1 VAL 138 HB -0.05 -0.03 -0.02 -0.04 2.12 1.97 3gkfB1 VAL 138 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 3gkfB1 VAL 138 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 3gkfB1 ALA 139 H -0.09 0.57 0.34 -0.55 8.40 8.68 3gkfB1 ALA 139 HA -0.06 0.40 1.11 -0.75 4.34 5.03 3gkfB1 ALA 139 HB3 -0.09 -0.02 -0.17 -0.04 1.41 1.09 3gkfB1 ALA 140 H -0.07 0.77 0.39 -0.55 8.40 8.94 3gkfB1 ALA 140 HA -0.12 -0.03 0.51 -0.75 4.34 3.95 3gkfB1 ALA 140 HB3 -0.07 0.03 -0.12 -0.04 1.41 1.22 3gkfB1 GLN 141 H -0.09 0.13 0.13 -0.55 8.47 8.09 3gkfB1 GLN 141 HA -0.17 0.23 0.83 -0.75 4.36 4.49 3gkfB1 GLN 141 HB2 -0.13 -0.03 0.02 -0.04 2.15 1.97 3gkfB1 GLN 141 HB3 -0.62 0.04 -0.09 -0.04 2.02 1.31 3gkfB1 GLN 141 HG2 -0.07 -0.10 -0.17 -0.04 2.40 2.01 3gkfB1 GLN 141 HG3 0.05 0.00 -0.12 -0.04 2.39 2.28 3gkfB1 GLN 141 HE21 -0.04 0.01 -0.33 -0.04 6.97 6.56 3gkfB1 GLN 141 HE22 -0.26 -0.02 -0.15 -0.04 7.69 7.22 3gkfB1 VAL 142 H -0.20 0.84 0.42 -0.55 8.24 8.76 3gkfB1 VAL 142 HA -0.06 0.12 0.81 -0.75 4.13 4.24 3gkfB1 VAL 142 HB -0.05 0.08 -0.08 -0.04 2.12 2.03 3gkfB1 VAL 142 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 3gkfB1 VAL 142 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.79 3gkfB1 TYR 143 H 0.15 0.17 0.03 -0.55 8.29 8.08 3gkfB1 TYR 143 HA 0.12 0.44 1.12 -0.75 4.56 5.49 3gkfB1 TYR 143 HB2 0.09 -0.03 0.03 -0.04 3.06 3.10 3gkfB1 TYR 143 HB3 0.09 -0.08 0.05 -0.04 2.98 3.01 3gkfB1 TYR 143 HD2 0.07 0.09 -0.18 -0.04 7.15 7.09 3gkfB1 TYR 143 HE2 0.01 0.01 -0.18 -0.04 6.85 6.65 3gkfB1 ILE 144 H 0.12 0.19 -0.05 -0.55 8.25 7.97 3gkfB1 ILE 144 HA 0.11 0.01 0.40 -0.75 4.18 3.95 3gkfB1 ILE 144 HB 0.08 0.03 0.03 -0.04 1.89 1.98 3gkfB1 ILE 144 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 3gkfB1 ILE 144 HG13 -0.10 0.03 -0.01 -0.04 1.21 1.10 3gkfB1 ILE 144 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 3gkfB1 ILE 144 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 3gkfB1 GLY 145 H 0.11 0.12 0.19 -0.55 8.43 8.31 3gkfB1 GLY 145 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 3gkfB1 GLY 145 HA3 0.12 0.09 0.36 -0.51 4.01 4.07 3gkfB1 SER 146 H 0.15 0.43 -0.65 -0.55 8.46 7.84 3gkfB1 SER 146 HA 0.03 0.17 0.70 -0.75 4.49 4.64 3gkfB1 SER 146 HB2 0.13 0.09 -0.00 -0.04 3.95 4.14 3gkfB1 SER 146 HB3 -0.01 -0.23 0.12 -0.04 3.93 3.77 3gkfB1 GLU 147 H -0.04 0.10 0.14 -0.55 8.60 8.26 3gkfB1 GLU 147 HA -0.12 0.15 0.31 -0.75 4.29 3.87 3gkfB1 GLU 147 HB2 -0.13 0.06 0.13 -0.04 2.09 2.11 3gkfB1 GLU 147 HB3 -0.15 -0.10 0.13 -0.04 1.99 1.83 3gkfB1 GLU 147 HG2 -1.19 -0.00 -0.26 -0.04 2.34 0.85 3gkfB1 GLU 147 HG3 -0.37 0.04 0.06 -0.04 2.34 2.02 3gkfB1 TYR 148 H 0.06 0.04 -0.28 -0.55 8.29 7.56 3gkfB1 TYR 148 HA 0.04 0.20 0.75 -0.75 4.56 4.80 3gkfB1 TYR 148 HB2 -0.06 0.07 -0.16 -0.04 3.06 2.87 3gkfB1 TYR 148 HB3 0.02 0.01 0.19 -0.04 2.98 3.16 3gkfB1 TYR 148 HD2 -0.02 -0.09 -0.11 -0.04 7.15 6.89 3gkfB1 TYR 148 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 3gkfB1 GLU 149 H 0.08 0.46 -0.43 -0.55 8.60 8.17 3gkfB1 GLU 149 HA 0.20 0.00 0.25 -0.75 4.29 3.99 3gkfB1 GLU 149 HB2 0.13 0.25 0.13 -0.04 2.09 2.56 3gkfB1 GLU 149 HB3 0.09 0.09 0.08 -0.04 1.99 2.21 3gkfB1 GLU 149 HG2 0.10 0.00 -0.37 -0.04 2.34 2.04 3gkfB1 GLU 149 HG3 0.10 -0.09 -0.14 -0.04 2.34 2.17 3gkfB1 HIS 150 H 0.19 0.14 -0.19 -0.55 8.41 8.01 3gkfB1 HIS 150 HA 0.05 0.10 0.42 -0.75 4.63 4.45 3gkfB1 HIS 150 HB2 0.03 0.04 0.09 -0.04 3.26 3.39 3gkfB1 HIS 150 HB3 0.05 -0.03 0.10 -0.04 3.20 3.27 3gkfB1 HIS 150 HD2 0.04 -0.00 -0.09 -0.04 6.97 6.88 3gkfB1 HIS 150 HE1 0.01 0.04 -0.01 -0.04 7.75 7.76 3gkfB1 GLN 151 H 0.20 0.10 -0.12 -0.55 8.47 8.11 3gkfB1 GLN 151 HA -0.02 0.04 0.46 -0.75 4.36 4.09 3gkfB1 GLN 151 HB2 0.18 -0.06 0.14 -0.04 2.15 2.37 3gkfB1 GLN 151 HB3 0.14 0.13 0.16 -0.04 2.02 2.40 3gkfB1 GLN 151 HG2 0.03 0.01 0.05 -0.04 2.40 2.44 3gkfB1 GLN 151 HG3 0.02 0.19 0.03 -0.04 2.39 2.60 3gkfB1 GLN 151 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3gkfB1 GLN 151 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 3gkfB1 SER 152 H 0.14 0.44 -0.21 -0.55 8.46 8.28 3gkfB1 SER 152 HA 0.08 0.07 0.31 -0.75 4.49 4.19 3gkfB1 SER 152 HB2 0.11 0.12 0.25 -0.04 3.95 4.39 3gkfB1 SER 152 HB3 0.34 0.08 0.14 -0.04 3.93 4.46 3gkfB1 ILE 153 H 0.01 0.41 -0.21 -0.55 8.25 7.91 3gkfB1 ILE 153 HA -0.02 0.04 0.56 -0.75 4.18 4.00 3gkfB1 ILE 153 HB -0.06 0.08 0.17 -0.04 1.89 2.04 3gkfB1 ILE 153 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 3gkfB1 ILE 153 HG13 0.03 -0.00 0.08 -0.04 1.21 1.27 3gkfB1 ILE 153 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.79 3gkfB1 ILE 153 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3gkfB1 LYS 154 H -0.14 0.59 0.05 -0.55 8.42 8.36 3gkfB1 LYS 154 HA -0.09 0.00 0.44 -0.75 4.32 3.92 3gkfB1 LYS 154 HB2 -0.13 0.12 0.28 -0.04 1.87 2.11 3gkfB1 LYS 154 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.63 3gkfB1 LYS 154 HG2 -0.14 -0.02 0.07 -0.04 1.46 1.33 3gkfB1 LYS 154 HG3 -0.46 0.05 0.05 -0.04 1.46 1.07 3gkfB1 LYS 154 HD2 -0.20 -0.05 -0.06 -0.04 1.69 1.34 3gkfB1 LYS 154 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 3gkfB1 LYS 154 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 3gkfB1 LYS 154 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3gkfB1 ASN 155 H -0.03 0.69 -0.28 -0.55 8.53 8.37 3gkfB1 ASN 155 HA -0.03 -0.04 0.47 -0.75 4.76 4.40 3gkfB1 ASN 155 HB2 -0.01 0.31 0.11 -0.04 2.88 3.24 3gkfB1 ASN 155 HB3 -0.02 -0.09 -0.08 -0.04 2.79 2.55 3gkfB1 ASN 155 HD21 0.02 0.31 -0.36 -0.04 7.03 6.96 3gkfB1 ASN 155 HD22 0.03 -0.02 -0.16 -0.04 7.74 7.54 3gkfB1 ILE 156 H -0.03 0.41 -0.12 -0.55 8.25 7.96 3gkfB1 ILE 156 HA -0.04 -0.01 0.35 -0.75 4.18 3.73 3gkfB1 ILE 156 HB -0.03 0.13 0.20 -0.04 1.89 2.14 3gkfB1 ILE 156 HG12 -0.04 0.17 -0.01 -0.04 1.49 1.57 3gkfB1 ILE 156 HG13 -0.04 -0.05 -0.04 -0.04 1.21 1.04 3gkfB1 ILE 156 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.64 3gkfB1 ILE 156 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.63 3gkfB1 ILE 157 H -0.04 0.73 -0.03 -0.55 8.25 8.37 3gkfB1 ILE 157 HA -0.03 0.10 0.33 -0.75 4.18 3.83 3gkfB1 ILE 157 HB -0.04 0.09 0.21 -0.04 1.89 2.10 3gkfB1 ILE 157 HG12 -0.02 0.06 0.04 -0.04 1.49 1.53 3gkfB1 ILE 157 HG13 -0.03 0.01 0.01 -0.04 1.21 1.16 3gkfB1 ILE 157 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3gkfB1 ILE 157 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 3gkfB1 GLN 158 H -0.03 0.67 -0.13 -0.55 8.47 8.43 3gkfB1 GLN 158 HA -0.02 0.00 0.42 -0.75 4.36 4.01 3gkfB1 GLN 158 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.16 3gkfB1 GLN 158 HB3 -0.02 0.18 0.21 -0.04 2.02 2.35 3gkfB1 GLN 158 HG2 -0.02 0.06 -0.26 -0.04 2.40 2.13 3gkfB1 GLN 158 HG3 -0.02 -0.08 -0.06 -0.04 2.39 2.19 3gkfB1 GLN 158 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3gkfB1 GLN 158 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 3gkfB1 LEU 159 H -0.03 0.54 -0.24 -0.55 8.37 8.10 3gkfB1 LEU 159 HA -0.03 -0.05 0.53 -0.75 4.35 4.05 3gkfB1 LEU 159 HB2 -0.03 0.17 0.12 -0.04 1.64 1.85 3gkfB1 LEU 159 HB3 -0.03 -0.03 -0.09 -0.04 1.64 1.45 3gkfB1 LEU 159 HG -0.04 0.08 0.03 -0.04 1.64 1.67 3gkfB1 LEU 159 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.62 3gkfB1 LEU 159 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 3gkfB1 VAL 160 H -0.02 0.66 -0.11 -0.55 8.24 8.21 3gkfB1 VAL 160 HA -0.02 0.03 0.50 -0.75 4.13 3.89 3gkfB1 VAL 160 HB -0.02 0.11 0.12 -0.04 2.12 2.28 3gkfB1 VAL 160 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 3gkfB1 VAL 160 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.77 3gkfB1 ASP 161 H -0.02 0.66 -0.05 -0.55 8.40 8.44 3gkfB1 ASP 161 HA -0.01 0.04 0.37 -0.75 4.63 4.28 3gkfB1 ASP 161 HB2 -0.01 0.08 0.19 -0.04 2.71 2.93 3gkfB1 ASP 161 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 3gkfB1 ALA 162 H -0.02 0.45 -0.23 -0.55 8.40 8.06 3gkfB1 ALA 162 HA -0.01 0.03 0.55 -0.75 4.34 4.15 3gkfB1 ALA 162 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 3gkfB1 GLY 163 H -0.02 0.69 -0.03 -0.55 8.43 8.53 3gkfB1 GLY 163 HA2 -0.01 -0.09 0.36 -0.51 4.01 3.76 3gkfB1 GLY 163 HA3 -0.02 0.30 0.38 -0.51 4.01 4.16 3gkfB1 MET 164 H -0.01 0.62 -0.23 -0.55 8.47 8.30 3gkfB1 MET 164 HA -0.01 0.00 0.45 -0.75 4.52 4.21 3gkfB1 MET 164 HB2 -0.01 0.16 0.11 -0.04 2.15 2.36 3gkfB1 MET 164 HB3 -0.01 -0.07 0.04 -0.04 2.03 1.95 3gkfB1 MET 164 HG2 -0.01 0.19 0.09 -0.04 2.63 2.86 3gkfB1 MET 164 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.49 3gkfB1 MET 164 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 3gkfB1 LYS 165 H -0.01 0.35 -0.34 -0.55 8.42 7.87 3gkfB1 LYS 165 HA -0.00 0.03 0.50 -0.75 4.32 4.09 3gkfB1 LYS 165 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 3gkfB1 LYS 165 HB3 -0.00 -0.08 0.10 -0.04 1.79 1.76 3gkfB1 LYS 165 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 3gkfB1 LYS 165 HG3 -0.01 0.26 0.17 -0.04 1.46 1.84 3gkfB1 LYS 165 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 3gkfB1 LYS 165 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 3gkfB1 LYS 165 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.99 3gkfB1 LYS 165 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 3gkfB1 VAL 166 H -0.00 0.27 -0.55 -0.55 8.24 7.41 3gkfB1 VAL 166 HA 0.00 0.17 0.63 -0.75 4.13 4.19 3gkfB1 VAL 166 HB -0.00 0.01 -0.14 -0.04 2.12 1.94 3gkfB1 VAL 166 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 3gkfB1 VAL 166 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 3gkfB1 GLY 167 H -0.00 0.37 0.17 -0.55 8.43 8.42 3gkfB1 GLY 167 HA2 -0.00 -0.06 0.25 -0.51 4.01 3.69 3gkfB1 GLY 167 HA3 0.02 0.03 0.51 -0.51 4.01 4.06 3gkfB1 MET 168 H -0.01 0.41 0.11 -0.55 8.47 8.44 3gkfB1 MET 168 HA -0.01 0.29 0.67 -0.75 4.52 4.72 3gkfB1 MET 168 HB2 -0.01 0.00 -0.14 -0.04 2.15 1.96 3gkfB1 MET 168 HB3 -0.01 -0.15 0.10 -0.04 2.03 1.93 3gkfB1 MET 168 HG2 -0.02 -0.16 -0.19 -0.04 2.63 2.22 3gkfB1 MET 168 HG3 -0.02 0.20 -0.27 -0.04 2.56 2.43 3gkfB1 MET 168 HE3 -0.01 -0.02 -0.27 -0.04 2.10 1.76 3gkfB1 PRO 169 HA -0.01 0.06 0.50 -0.51 4.44 4.48 3gkfB1 PRO 169 HB2 0.01 -0.05 -0.06 -0.04 2.28 2.14 3gkfB1 PRO 169 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 3gkfB1 PRO 169 HG2 0.01 0.13 0.10 -0.04 2.03 2.23 3gkfB1 PRO 169 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 3gkfB1 PRO 169 HD2 -0.01 0.29 0.24 -0.04 3.68 4.16 3gkfB1 PRO 169 HD3 -0.01 0.34 0.38 -0.04 3.65 4.31 3gkfB1 THR 170 H -0.01 0.13 0.25 -0.55 8.28 8.09 3gkfB1 THR 170 HA -0.03 0.28 1.13 -0.75 4.39 5.02 3gkfB1 THR 170 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 3gkfB1 THR 170 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.86 3gkfB1 MET 171 H -0.03 0.86 0.37 -0.55 8.47 9.12 3gkfB1 MET 171 HA -0.01 0.38 1.00 -0.75 4.52 5.14 3gkfB1 MET 171 HB2 -0.02 0.01 -0.19 -0.04 2.15 1.92 3gkfB1 MET 171 HB3 -0.04 -0.17 -0.08 -0.04 2.03 1.70 3gkfB1 MET 171 HG2 -0.02 0.07 -0.35 -0.04 2.63 2.29 3gkfB1 MET 171 HG3 0.02 0.02 -0.31 -0.04 2.56 2.25 3gkfB1 MET 171 HE3 -0.06 -0.03 -0.31 -0.04 2.10 1.65 3gkfB1 ALA 172 H -0.03 0.66 0.31 -0.55 8.40 8.80 3gkfB1 ALA 172 HA -0.06 0.25 1.06 -0.75 4.34 4.83 3gkfB1 ALA 172 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 3gkfB1 VAL 173 H -0.09 0.67 0.39 -0.55 8.24 8.67 3gkfB1 VAL 173 HA -0.08 0.37 1.17 -0.75 4.13 4.85 3gkfB1 VAL 173 HB -0.09 -0.12 -0.09 -0.04 2.12 1.78 3gkfB1 VAL 173 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.67 3gkfB1 VAL 173 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.60 3gkfB1 THR 174 H -0.06 0.53 0.27 -0.55 8.28 8.47 3gkfB1 THR 174 HA -0.03 0.16 0.69 -0.75 4.39 4.46 3gkfB1 THR 174 HB 0.23 -0.01 -0.00 -0.04 4.32 4.49 3gkfB1 THR 174 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 3gkfB1 GLY 175 H -0.21 0.69 0.39 -0.55 8.43 8.74 3gkfB1 GLY 175 HA2 0.21 0.09 0.75 -0.51 4.01 4.55 3gkfB1 GLY 175 HA3 -0.10 -0.02 0.22 -0.51 4.01 3.60 3gkfB1 VAL 176 H 0.26 0.13 0.02 -0.55 8.24 8.11 3gkfB1 VAL 176 HA 0.22 0.34 0.84 -0.75 4.13 4.78 3gkfB1 VAL 176 HB 0.10 -0.00 0.01 -0.04 2.12 2.18 3gkfB1 VAL 176 HG13 -0.18 0.02 -0.59 -0.04 0.97 0.18 3gkfB1 VAL 176 HG23 0.47 0.03 -0.30 -0.04 0.95 1.10 3gkfB1 ARG 182 HA -0.45 -0.03 0.14 -0.75 4.34 3.25 3gkfB1 ARG 182 HB2 -0.10 -0.00 0.15 -0.04 1.90 1.91 3gkfB1 ARG 182 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 3gkfB1 ARG 182 HG2 0.17 0.02 0.01 -0.04 1.67 1.83 3gkfB1 ARG 182 HG3 -0.05 -0.03 -0.24 -0.04 1.67 1.31 3gkfB1 ARG 182 HD2 -0.05 -0.00 0.14 -0.04 3.22 3.27 3gkfB1 ARG 182 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 3gkfB1 ASP 183 H -0.12 0.11 0.12 -0.55 8.40 7.97 3gkfB1 ASP 183 HA 0.10 0.22 0.74 -0.75 4.63 4.93 3gkfB1 ASP 183 HB2 0.04 -0.07 0.16 -0.04 2.71 2.80 3gkfB1 ASP 183 HB3 0.01 0.11 0.01 -0.04 2.70 2.79 3gkfB1 GLN 184 H 0.10 0.23 0.17 -0.55 8.47 8.42 3gkfB1 GLN 184 HA 0.24 0.09 0.19 -0.75 4.36 4.13 3gkfB1 GLN 184 HB2 0.09 0.16 0.13 -0.04 2.15 2.49 3gkfB1 GLN 184 HB3 0.06 -0.05 0.17 -0.04 2.02 2.16 3gkfB1 GLN 184 HG2 0.06 -0.07 -0.20 -0.04 2.40 2.14 3gkfB1 GLN 184 HG3 0.04 0.23 0.01 -0.04 2.39 2.63 3gkfB1 GLN 184 HE21 0.01 0.04 -0.10 -0.04 6.97 6.88 3gkfB1 GLN 184 HE22 0.02 -0.06 -0.45 -0.04 7.69 7.15 3gkfB1 ARG 185 H 0.05 0.10 -0.09 -0.55 8.46 7.97 3gkfB1 ARG 185 HA 0.02 0.10 0.22 -0.75 4.34 3.93 3gkfB1 ARG 185 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 3gkfB1 ARG 185 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 3gkfB1 ARG 185 HG2 0.06 -0.16 -0.10 -0.04 1.67 1.42 3gkfB1 ARG 185 HG3 0.04 0.03 -0.49 -0.04 1.67 1.21 3gkfB1 ARG 185 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3gkfB1 ARG 185 HD3 0.03 0.03 -0.06 -0.04 3.22 3.17 3gkfB1 TYR 186 H 0.08 0.05 -0.44 -0.55 8.29 7.44 3gkfB1 TYR 186 HA -0.08 0.05 0.46 -0.75 4.56 4.23 3gkfB1 TYR 186 HB2 -0.16 -0.02 0.08 -0.04 3.06 2.92 3gkfB1 TYR 186 HB3 -0.35 0.15 0.13 -0.04 2.98 2.87 3gkfB1 TYR 186 HD2 -0.76 0.01 -0.11 -0.04 7.15 6.25 3gkfB1 TYR 186 HE2 -0.10 0.00 -0.17 -0.04 6.85 6.55 3gkfB1 PHE 187 H -0.00 0.43 -0.03 -0.55 8.34 8.19 3gkfB1 PHE 187 HA -0.19 -0.03 0.37 -0.75 4.62 4.01 3gkfB1 PHE 187 HB2 0.08 0.04 0.02 -0.04 3.15 3.25 3gkfB1 PHE 187 HB3 0.05 0.01 -0.02 -0.04 3.06 3.06 3gkfB1 PHE 187 HD2 0.16 -0.04 -0.16 -0.04 7.28 7.20 3gkfB1 PHE 187 HE2 0.29 0.10 -0.18 -0.04 7.38 7.55 3gkfB1 PHE 187 HZ 0.19 -0.01 -0.13 -0.04 7.32 7.33 3gkfB1 SER 188 H 0.05 0.69 -0.23 -0.55 8.46 8.42 3gkfB1 SER 188 HA -0.01 0.09 0.45 -0.75 4.49 4.26 3gkfB1 SER 188 HB2 -0.01 0.09 0.09 -0.04 3.95 4.09 3gkfB1 SER 188 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 3gkfB1 LEU 189 H -0.10 0.47 -0.07 -0.55 8.37 8.12 3gkfB1 LEU 189 HA -0.06 0.03 0.41 -0.75 4.35 3.97 3gkfB1 LEU 189 HB2 -0.07 0.02 0.16 -0.04 1.64 1.71 3gkfB1 LEU 189 HB3 -0.23 0.13 0.23 -0.04 1.64 1.73 3gkfB1 LEU 189 HG -0.08 -0.04 -0.16 -0.04 1.64 1.32 3gkfB1 LEU 189 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 3gkfB1 LEU 189 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3gkfB1 ALA 190 H -0.33 0.54 -0.09 -0.55 8.40 7.97 3gkfB1 ALA 190 HA -0.12 -0.06 0.28 -0.75 4.34 3.69 3gkfB1 ALA 190 HB3 -0.23 -0.01 0.05 -0.04 1.41 1.19 3gkfB1 THR 191 H -0.04 0.82 -0.06 -0.55 8.28 8.45 3gkfB1 THR 191 HA -0.02 -0.05 0.28 -0.75 4.39 3.85 3gkfB1 THR 191 HB -0.04 0.04 -0.06 -0.04 4.32 4.22 3gkfB1 THR 191 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 3gkfB1 ARG 192 H -0.05 0.55 -0.23 -0.55 8.46 8.19 3gkfB1 ARG 192 HA -0.04 0.10 0.32 -0.75 4.34 3.97 3gkfB1 ARG 192 HB2 -0.04 0.06 0.07 -0.04 1.90 1.95 3gkfB1 ARG 192 HB3 -0.04 0.03 0.15 -0.04 1.80 1.90 3gkfB1 ARG 192 HG2 -0.03 -0.07 -0.03 -0.04 1.67 1.51 3gkfB1 ARG 192 HG3 -0.03 -0.08 -0.24 -0.04 1.67 1.28 3gkfB1 ARG 192 HD2 -0.03 -0.09 0.14 -0.04 3.22 3.20 3gkfB1 ARG 192 HD3 -0.04 0.35 0.11 -0.04 3.22 3.60 3gkfB1 ILE 193 H -0.04 0.61 -0.02 -0.55 8.25 8.25 3gkfB1 ILE 193 HA -0.02 0.05 0.53 -0.75 4.18 3.98 3gkfB1 ILE 193 HB -0.03 0.04 0.12 -0.04 1.89 1.97 3gkfB1 ILE 193 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 3gkfB1 ILE 193 HG13 -0.04 0.41 0.14 -0.04 1.21 1.67 3gkfB1 ILE 193 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3gkfB1 ILE 193 HD13 -0.01 -0.05 -0.02 -0.04 0.88 0.76 3gkfB1 ALA 194 H -0.03 0.51 -0.16 -0.55 8.40 8.17 3gkfB1 ALA 194 HA -0.03 -0.06 0.40 -0.75 4.34 3.90 3gkfB1 ALA 194 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 3gkfB1 ALA 195 H -0.03 0.56 -0.15 -0.55 8.40 8.23 3gkfB1 ALA 195 HA -0.03 0.13 0.27 -0.75 4.34 3.96 3gkfB1 ALA 195 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3gkfB1 GLU 196 H -0.03 0.51 -0.19 -0.55 8.60 8.35 3gkfB1 GLU 196 HA -0.02 0.04 0.38 -0.75 4.29 3.94 3gkfB1 GLU 196 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 3gkfB1 GLU 196 HB3 -0.02 -0.00 0.19 -0.04 1.99 2.11 3gkfB1 GLU 196 HG2 -0.01 -0.10 -0.03 -0.04 2.34 2.16 3gkfB1 GLU 196 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.28 3gkfB1 MET 197 H -0.02 0.55 -0.15 -0.55 8.47 8.30 3gkfB1 MET 197 HA -0.02 -0.04 0.44 -0.75 4.52 4.15 3gkfB1 MET 197 HB2 -0.02 0.14 0.16 -0.04 2.15 2.39 3gkfB1 MET 197 HB3 -0.02 -0.10 -0.10 -0.04 2.03 1.77 3gkfB1 MET 197 HG2 -0.02 0.02 0.00 -0.04 2.63 2.59 3gkfB1 MET 197 HG3 -0.02 -0.12 -0.00 -0.04 2.56 2.37 3gkfB1 MET 197 HE3 -0.01 -0.04 -0.02 -0.04 2.10 1.99 3gkfB1 GLY 198 H -0.02 0.28 -0.34 -0.55 8.43 7.80 3gkfB1 GLY 198 HA2 -0.02 0.09 0.13 -0.51 4.01 3.70 3gkfB1 GLY 198 HA3 -0.02 0.04 0.81 -0.51 4.01 4.33 3gkfB1 ALA 199 H -0.03 0.27 0.11 -0.55 8.40 8.20 3gkfB1 ALA 199 HA -0.02 -0.07 0.38 -0.75 4.34 3.88 3gkfB1 ALA 199 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 3gkfB1 GLN 200 H -0.02 0.04 0.37 -0.55 8.47 8.32 3gkfB1 GLN 200 HA -0.03 0.23 0.74 -0.75 4.36 4.54 3gkfB1 GLN 200 HB2 -0.01 -0.18 0.18 -0.04 2.15 2.10 3gkfB1 GLN 200 HB3 -0.01 0.03 0.01 -0.04 2.02 2.00 3gkfB1 GLN 200 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 3gkfB1 GLN 200 HG3 -0.02 0.12 0.03 -0.04 2.39 2.48 3gkfB1 GLN 200 HE21 -0.02 0.07 0.18 -0.04 6.97 7.16 3gkfB1 GLN 200 HE22 -0.01 -0.21 0.32 -0.04 7.69 7.75 3gkfB1 ILE 201 H 0.00 0.40 0.14 -0.55 8.25 8.24 3gkfB1 ILE 201 HA 0.01 0.40 0.94 -0.75 4.18 4.78 3gkfB1 ILE 201 HB 0.05 -0.18 -0.13 -0.04 1.89 1.58 3gkfB1 ILE 201 HG12 0.14 0.18 -0.33 -0.04 1.49 1.44 3gkfB1 ILE 201 HG13 0.06 -0.11 -0.35 -0.04 1.21 0.78 3gkfB1 ILE 201 HG23 0.19 0.01 -0.28 -0.04 0.93 0.81 3gkfB1 ILE 201 HD13 0.20 -0.01 -0.25 -0.04 0.88 0.78 3gkfB1 ILE 202 H 0.01 0.82 0.19 -0.55 8.25 8.71 3gkfB1 ILE 202 HA -0.02 0.17 1.08 -0.75 4.18 4.65 3gkfB1 ILE 202 HB -0.03 0.09 0.10 -0.04 1.89 2.01 3gkfB1 ILE 202 HG12 -0.03 0.10 -0.29 -0.04 1.49 1.23 3gkfB1 ILE 202 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 3gkfB1 ILE 202 HG23 -0.03 -0.05 -0.14 -0.04 0.93 0.67 3gkfB1 ILE 202 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3gkfB1 LYS 203 H -0.04 0.69 0.31 -0.55 8.42 8.82 3gkfB1 LYS 203 HA -0.03 0.39 1.23 -0.75 4.32 5.15 3gkfB1 LYS 203 HB2 -0.04 0.01 -0.20 -0.04 1.87 1.60 3gkfB1 LYS 203 HB3 -0.07 -0.11 -0.00 -0.04 1.79 1.56 3gkfB1 LYS 203 HG2 -0.14 -0.09 -0.30 -0.04 1.46 0.88 3gkfB1 LYS 203 HG3 -0.06 0.14 -0.29 -0.04 1.46 1.21 3gkfB1 LYS 203 HD2 -0.03 -0.00 -0.30 -0.04 1.69 1.32 3gkfB1 LYS 203 HD3 -0.05 0.03 -0.25 -0.04 1.68 1.38 3gkfB1 LYS 203 HE2 -0.07 -0.03 -0.19 -0.04 2.99 2.66 3gkfB1 LYS 203 HE3 -0.07 -0.06 -0.17 -0.04 2.99 2.64 3gkfB1 THR 204 H -0.10 0.80 0.45 -0.55 8.28 8.88 3gkfB1 THR 204 HA -0.31 0.09 0.91 -0.75 4.39 4.33 3gkfB1 THR 204 HB -0.08 0.05 -0.39 -0.04 4.32 3.86 3gkfB1 THR 204 HG23 -0.03 0.06 -0.21 -0.04 1.22 1.00 3gkfB1 TYR 205 H -0.49 0.15 0.16 -0.55 8.29 7.56 3gkfB1 TYR 205 HA -0.06 0.18 0.92 -0.75 4.56 4.85 3gkfB1 TYR 205 HB2 -0.62 -0.02 0.04 -0.04 3.06 2.42 3gkfB1 TYR 205 HB3 -0.08 0.12 0.03 -0.04 2.98 3.01 3gkfB1 TYR 205 HD2 0.06 0.11 -0.05 -0.04 7.15 7.23 3gkfB1 TYR 205 HE2 0.12 -0.04 -0.06 -0.04 6.85 6.83 3gkfB1 TYR 206 H 0.18 0.19 0.16 -0.55 8.29 8.26 3gkfB1 TYR 206 HA -0.37 0.12 0.56 -0.75 4.56 4.12 3gkfB1 TYR 206 HB2 -0.30 0.05 0.04 -0.04 3.06 2.82 3gkfB1 TYR 206 HB3 -0.11 -0.01 0.04 -0.04 2.98 2.86 3gkfB1 TYR 206 HD2 -0.61 -0.02 -0.23 -0.04 7.15 6.25 3gkfB1 TYR 206 HE2 -0.18 -0.01 -0.27 -0.04 6.85 6.35 3gkfB1 VAL 207 H -1.24 0.24 0.12 -0.55 8.24 6.80 3gkfB1 VAL 207 HA -0.02 0.17 0.89 -0.75 4.13 4.42 3gkfB1 VAL 207 HB 0.11 0.03 -0.08 -0.04 2.12 2.13 3gkfB1 VAL 207 HG13 0.06 -0.14 -0.26 -0.04 0.97 0.59 3gkfB1 VAL 207 HG23 0.32 0.02 -0.20 -0.04 0.95 1.05 3gkfB1 GLU 208 H 0.04 0.19 0.12 -0.55 8.60 8.41 3gkfB1 GLU 208 HA 0.20 0.13 0.40 -0.75 4.29 4.26 3gkfB1 GLU 208 HB2 0.10 -0.01 0.15 -0.04 2.09 2.29 3gkfB1 GLU 208 HB3 0.09 0.02 -0.01 -0.04 1.99 2.06 3gkfB1 GLU 208 HG2 0.14 0.02 0.04 -0.04 2.34 2.50 3gkfB1 GLU 208 HG3 0.30 0.01 -0.00 -0.04 2.34 2.61 3gkfB1 LYS 209 H 0.03 0.10 -0.13 -0.55 8.42 7.86 3gkfB1 LYS 209 HA 0.05 0.24 1.05 -0.75 4.32 4.90 3gkfB1 LYS 209 HB2 0.05 0.04 -0.02 -0.04 1.87 1.89 3gkfB1 LYS 209 HB3 0.04 -0.06 0.14 -0.04 1.79 1.87 3gkfB1 LYS 209 HG2 0.04 0.00 -0.08 -0.04 1.46 1.39 3gkfB1 LYS 209 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 3gkfB1 LYS 209 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 3gkfB1 LYS 209 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 3gkfB1 LYS 209 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 3gkfB1 LYS 209 HE3 0.03 0.04 0.00 -0.04 2.99 3.01 3gkfB1 GLY 210 H 0.06 0.24 0.12 -0.55 8.43 8.30 3gkfB1 GLY 210 HA2 0.04 0.06 0.32 -0.51 4.01 3.93 3gkfB1 GLY 210 HA3 0.04 0.12 0.39 -0.51 4.01 4.06 3gkfB1 PHE 211 H 0.10 0.23 -0.11 -0.55 8.34 8.01 3gkfB1 PHE 211 HA -0.09 0.05 0.38 -0.75 4.62 4.20 3gkfB1 PHE 211 HB2 -0.44 0.16 0.14 -0.04 3.15 2.98 3gkfB1 PHE 211 HB3 -0.08 0.07 0.04 -0.04 3.06 3.04 3gkfB1 PHE 211 HD2 -0.08 0.02 -0.02 -0.04 7.28 7.16 3gkfB1 PHE 211 HE2 -0.01 0.14 -0.13 -0.04 7.38 7.34 3gkfB1 PHE 211 HZ 0.03 0.02 -0.17 -0.04 7.32 7.15 3gkfB1 GLU 212 H 0.08 -0.01 -0.27 -0.55 8.60 7.85 3gkfB1 GLU 212 HA -0.05 0.32 0.43 -0.75 4.29 4.23 3gkfB1 GLU 212 HB2 0.01 -0.10 0.02 -0.04 2.09 1.98 3gkfB1 GLU 212 HB3 0.00 0.11 0.03 -0.04 1.99 2.09 3gkfB1 GLU 212 HG2 0.11 0.06 0.08 -0.04 2.34 2.54 3gkfB1 GLU 212 HG3 0.07 -0.13 0.06 -0.04 2.34 2.30 3gkfB1 ARG 213 H -0.03 0.18 -0.27 -0.55 8.46 7.78 3gkfB1 ARG 213 HA -0.05 0.09 0.38 -0.75 4.34 4.01 3gkfB1 ARG 213 HB2 -0.01 0.10 0.10 -0.04 1.90 2.05 3gkfB1 ARG 213 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.72 3gkfB1 ARG 213 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 3gkfB1 ARG 213 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.58 3gkfB1 ARG 213 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 3gkfB1 ARG 213 HD3 0.01 -0.01 0.07 -0.04 3.22 3.26 3gkfB1 ILE 214 H -0.13 0.22 -0.24 -0.55 8.25 7.55 3gkfB1 ILE 214 HA -0.09 0.01 0.44 -0.75 4.18 3.78 3gkfB1 ILE 214 HB -0.48 0.19 0.16 -0.04 1.89 1.71 3gkfB1 ILE 214 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.37 3gkfB1 ILE 214 HG13 -0.00 0.03 0.01 -0.04 1.21 1.21 3gkfB1 ILE 214 HG23 -0.14 0.01 -0.22 -0.04 0.93 0.54 3gkfB1 ILE 214 HD13 0.21 -0.03 -0.08 -0.04 0.88 0.94 3gkfB1 VAL 215 H -0.45 0.47 -0.03 -0.55 8.24 7.68 3gkfB1 VAL 215 HA -0.23 0.02 0.37 -0.75 4.13 3.54 3gkfB1 VAL 215 HB -0.23 0.04 0.19 -0.04 2.12 2.07 3gkfB1 VAL 215 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.68 3gkfB1 VAL 215 HG23 -0.42 -0.02 -0.12 -0.04 0.95 0.35 3gkfB1 ALA 216 H -0.12 0.55 -0.10 -0.55 8.40 8.18 3gkfB1 ALA 216 HA -0.07 0.06 0.28 -0.75 4.34 3.86 3gkfB1 ALA 216 HB3 -0.05 -0.05 0.08 -0.04 1.41 1.35 3gkfB1 GLY 217 H -0.08 0.43 -0.32 -0.55 8.43 7.91 3gkfB1 GLY 217 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.83 3gkfB1 GLY 217 HA3 -0.05 -0.08 0.29 -0.51 4.01 3.66 3gkfB1 CYS 218 H -0.09 0.43 -0.39 -0.55 8.50 7.90 3gkfB1 CYS 218 HA -0.06 0.05 0.75 -0.75 4.58 4.57 3gkfB1 CYS 218 HB2 -0.08 -0.04 0.03 -0.04 2.97 2.83 3gkfB1 CYS 218 HB3 -0.09 0.13 0.15 -0.04 2.97 3.12 3gkfB1 PRO 219 HA -0.05 0.15 0.50 -0.51 4.44 4.52 3gkfB1 PRO 219 HB2 -0.04 -0.00 0.08 -0.04 2.28 2.28 3gkfB1 PRO 219 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.97 3gkfB1 PRO 219 HG2 -0.04 0.08 -0.05 -0.04 2.03 1.98 3gkfB1 PRO 219 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.95 3gkfB1 PRO 219 HD2 -0.04 0.01 0.19 -0.04 3.68 3.80 3gkfB1 PRO 219 HD3 -0.04 0.28 0.23 -0.04 3.65 4.08 3gkfB1 VAL 220 H -0.06 0.10 -0.38 -0.55 8.24 7.35 3gkfB1 VAL 220 HA -0.09 0.32 0.79 -0.75 4.13 4.40 3gkfB1 VAL 220 HB -0.07 0.37 0.18 -0.04 2.12 2.56 3gkfB1 VAL 220 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 3gkfB1 VAL 220 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.64 3gkfB1 PRO 221 HA -0.13 0.03 0.39 -0.51 4.44 4.22 3gkfB1 PRO 221 HB2 -0.23 -0.09 0.04 -0.04 2.28 1.96 3gkfB1 PRO 221 HB3 -0.53 0.03 0.06 -0.04 2.02 1.54 3gkfB1 PRO 221 HG2 -0.59 -0.01 0.04 -0.04 2.03 1.42 3gkfB1 PRO 221 HG3 -0.41 -0.04 0.11 -0.04 2.03 1.65 3gkfB1 PRO 221 HD2 -0.15 0.33 0.29 -0.04 3.68 4.12 3gkfB1 PRO 221 HD3 -0.16 0.67 0.31 -0.04 3.65 4.44 3gkfB1 ILE 222 H -0.02 0.17 0.29 -0.55 8.25 8.14 3gkfB1 ILE 222 HA 0.02 0.36 1.13 -0.75 4.18 4.93 3gkfB1 ILE 222 HB -0.04 0.06 0.14 -0.04 1.89 2.02 3gkfB1 ILE 222 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.30 3gkfB1 ILE 222 HG13 -0.05 0.18 -0.13 -0.04 1.21 1.16 3gkfB1 ILE 222 HG23 0.07 -0.05 -0.31 -0.04 0.93 0.61 3gkfB1 ILE 222 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.54 3gkfB1 VAL 223 H 0.04 0.78 0.41 -0.55 8.24 8.93 3gkfB1 VAL 223 HA 0.09 0.30 0.90 -0.75 4.13 4.66 3gkfB1 VAL 223 HB 0.04 0.01 -0.08 -0.04 2.12 2.05 3gkfB1 VAL 223 HG13 -0.00 -0.06 -0.49 -0.04 0.97 0.38 3gkfB1 VAL 223 HG23 0.08 -0.00 -0.34 -0.04 0.95 0.65 3gkfB1 ILE 224 H 0.05 0.45 0.27 -0.55 8.25 8.47 3gkfB1 ILE 224 HA -0.02 0.37 1.14 -0.75 4.18 4.91 3gkfB1 ILE 224 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 3gkfB1 ILE 224 HG12 0.03 0.14 0.12 -0.04 1.49 1.75 3gkfB1 ILE 224 HG13 0.02 -0.20 0.12 -0.04 1.21 1.10 3gkfB1 ILE 224 HG23 0.16 0.01 -0.22 -0.04 0.93 0.85 3gkfB1 ILE 224 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3gkfB1 ALA 225 H -0.20 0.68 0.32 -0.55 8.40 8.65 3gkfB1 ALA 225 HA 0.01 0.17 0.82 -0.75 4.34 4.59 3gkfB1 ALA 225 HB3 -0.21 -0.04 0.00 -0.04 1.41 1.12 3gkfB1 GLY 226 H 0.11 0.14 0.36 -0.55 8.43 8.50 3gkfB1 GLY 226 HA2 0.07 0.12 0.44 -0.51 4.01 4.13 3gkfB1 GLY 226 HA3 0.07 -0.16 0.41 -0.51 4.01 3.83 3gkfB1 GLY 227 H 0.23 -0.07 0.00 -0.55 8.43 8.05 3gkfB1 GLY 227 HA2 0.20 -0.02 0.28 -0.51 4.01 3.96 3gkfB1 GLY 227 HA3 0.11 0.19 0.63 -0.51 4.01 4.42 3gkfB1 LYS 228 H 0.02 0.12 0.12 -0.55 8.42 8.12 3gkfB1 LYS 228 HA 0.00 -0.03 0.27 -0.75 4.32 3.81 3gkfB1 LYS 228 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 3gkfB1 LYS 228 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 3gkfB1 LYS 228 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 3gkfB1 LYS 228 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 3gkfB1 LYS 228 HD2 -0.00 0.09 -0.06 -0.04 1.69 1.68 3gkfB1 LYS 228 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3gkfB1 LYS 228 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3gkfB1 LYS 228 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3gkfB1 LYS 229 H -0.04 0.05 0.10 -0.55 8.42 7.98 3gkfB1 LYS 229 HA -0.07 -0.03 0.27 -0.75 4.32 3.73 3gkfB1 LYS 229 HB2 -0.11 -0.04 -0.03 -0.04 1.87 1.65 3gkfB1 LYS 229 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 3gkfB1 LYS 229 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.15 3gkfB1 LYS 229 HG3 -0.06 0.15 -0.34 -0.04 1.46 1.18 3gkfB1 LYS 229 HD2 -0.14 -0.10 -0.25 -0.04 1.69 1.16 3gkfB1 LYS 229 HD3 -0.13 0.01 -0.24 -0.04 1.68 1.28 3gkfB1 LYS 229 HE2 -0.09 -0.02 -0.25 -0.04 2.99 2.60 3gkfB1 LYS 229 HE3 -0.05 -0.04 -0.17 -0.04 2.99 2.69 3gkfB1 LEU 230 H -0.05 0.14 0.16 -0.55 8.37 8.07 3gkfB1 LEU 230 HA -0.02 0.20 0.80 -0.75 4.35 4.58 3gkfB1 LEU 230 HB2 -0.03 -0.08 -0.05 -0.04 1.64 1.43 3gkfB1 LEU 230 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 3gkfB1 LEU 230 HG -0.01 0.21 -0.26 -0.04 1.64 1.54 3gkfB1 LEU 230 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3gkfB1 LEU 230 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 3gkfB1 PRO 231 HA -0.00 0.11 0.61 -0.51 4.44 4.64 3gkfB1 PRO 231 HB2 0.04 -0.08 0.01 -0.04 2.28 2.20 3gkfB1 PRO 231 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 3gkfB1 PRO 231 HG2 0.00 -0.08 0.12 -0.04 2.03 2.03 3gkfB1 PRO 231 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 3gkfB1 PRO 231 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 3gkfB1 PRO 231 HD3 -0.00 0.20 0.11 -0.04 3.65 3.92 3gkfB1 GLU 232 H -0.04 0.20 0.19 -0.55 8.60 8.40 3gkfB1 GLU 232 HA -0.17 0.12 0.22 -0.75 4.29 3.71 3gkfB1 GLU 232 HB2 -0.35 -0.04 0.16 -0.04 2.09 1.82 3gkfB1 GLU 232 HB3 -0.70 0.06 -0.00 -0.04 1.99 1.30 3gkfB1 GLU 232 HG2 -0.99 0.07 0.06 -0.04 2.34 1.44 3gkfB1 GLU 232 HG3 -0.36 0.10 0.11 -0.04 2.34 2.15 3gkfB1 ARG 233 H 0.16 0.11 -0.14 -0.55 8.46 8.03 3gkfB1 ARG 233 HA 0.32 0.07 0.35 -0.75 4.34 4.32 3gkfB1 ARG 233 HB2 0.34 0.02 0.09 -0.04 1.90 2.31 3gkfB1 ARG 233 HB3 0.08 0.00 0.01 -0.04 1.80 1.86 3gkfB1 ARG 233 HG2 0.05 0.00 0.03 -0.04 1.67 1.70 3gkfB1 ARG 233 HG3 -0.21 0.04 -0.00 -0.04 1.67 1.46 3gkfB1 ARG 233 HD2 -0.07 0.03 -0.05 -0.04 3.22 3.10 3gkfB1 ARG 233 HD3 -0.01 -0.00 -0.19 -0.04 3.22 2.98 3gkfB1 GLU 234 H 0.02 0.24 -0.36 -0.55 8.60 7.95 3gkfB1 GLU 234 HA -0.01 0.04 0.37 -0.75 4.29 3.94 3gkfB1 GLU 234 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 3gkfB1 GLU 234 HB3 -0.01 0.01 0.01 -0.04 1.99 1.95 3gkfB1 GLU 234 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3gkfB1 GLU 234 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 3gkfB1 ALA 235 H -0.04 0.40 -0.14 -0.55 8.40 8.07 3gkfB1 ALA 235 HA -0.05 0.05 0.44 -0.75 4.34 4.03 3gkfB1 ALA 235 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3gkfB1 LEU 236 H -0.05 0.73 -0.04 -0.55 8.37 8.47 3gkfB1 LEU 236 HA -0.00 0.04 0.39 -0.75 4.35 4.02 3gkfB1 LEU 236 HB2 0.03 0.10 0.10 -0.04 1.64 1.83 3gkfB1 LEU 236 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 3gkfB1 LEU 236 HG -0.13 0.07 -0.01 -0.04 1.64 1.53 3gkfB1 LEU 236 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3gkfB1 LEU 236 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.67 3gkfB1 GLU 237 H 0.00 0.47 -0.24 -0.55 8.60 8.29 3gkfB1 GLU 237 HA 0.06 -0.04 0.42 -0.75 4.29 3.97 3gkfB1 GLU 237 HB2 -0.01 0.16 0.19 -0.04 2.09 2.38 3gkfB1 GLU 237 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 3gkfB1 GLU 237 HG2 -0.09 -0.09 0.07 -0.04 2.34 2.19 3gkfB1 GLU 237 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 3gkfB1 MET 238 H -0.06 0.54 -0.14 -0.55 8.47 8.26 3gkfB1 MET 238 HA -0.36 -0.02 0.45 -0.75 4.52 3.84 3gkfB1 MET 238 HB2 -0.18 -0.05 0.09 -0.04 2.15 1.97 3gkfB1 MET 238 HB3 -0.10 0.13 0.24 -0.04 2.03 2.25 3gkfB1 MET 238 HG2 -0.14 0.04 -0.31 -0.04 2.63 2.18 3gkfB1 MET 238 HG3 -0.41 -0.09 -0.15 -0.04 2.56 1.86 3gkfB1 MET 238 HE3 -0.02 -0.02 -0.02 -0.04 2.10 1.99 3gkfB1 CYS 239 H -0.05 0.68 -0.06 -0.55 8.50 8.51 3gkfB1 CYS 239 HA -0.07 -0.02 0.42 -0.75 4.58 4.15 3gkfB1 CYS 239 HB2 0.03 0.11 0.22 -0.04 2.97 3.28 3gkfB1 CYS 239 HB3 0.02 0.02 -0.11 -0.04 2.97 2.86 3gkfB1 TRP 240 H 0.19 0.84 -0.05 -0.55 7.97 8.40 3gkfB1 TRP 240 HA -0.02 0.08 0.23 -0.75 4.62 4.16 3gkfB1 TRP 240 HB2 -0.02 -0.02 0.11 -0.04 3.23 3.26 3gkfB1 TRP 240 HB3 -0.04 0.05 0.19 -0.04 3.23 3.39 3gkfB1 TRP 240 HD1 0.01 0.20 0.03 -0.04 7.22 7.42 3gkfB1 TRP 240 HE1 0.02 0.18 0.01 -0.04 10.20 10.37 3gkfB1 TRP 240 HE3 -0.02 0.06 -0.28 -0.04 7.59 7.32 3gkfB1 TRP 240 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 3gkfB1 TRP 240 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 3gkfB1 TRP 240 HH2 0.02 0.01 0.01 -0.04 7.19 7.19 3gkfB1 GLN 241 H 0.16 0.64 -0.18 -0.55 8.47 8.54 3gkfB1 GLN 241 HA 0.18 -0.01 0.37 -0.75 4.36 4.15 3gkfB1 GLN 241 HB2 -0.36 0.09 0.16 -0.04 2.15 1.99 3gkfB1 GLN 241 HB3 0.07 -0.08 -0.01 -0.04 2.02 1.96 3gkfB1 GLN 241 HG2 0.24 0.21 0.10 -0.04 2.40 2.91 3gkfB1 GLN 241 HG3 0.03 -0.10 -0.04 -0.04 2.39 2.25 3gkfB1 GLN 241 HE21 0.27 -0.02 0.02 -0.04 6.97 7.20 3gkfB1 GLN 241 HE22 0.25 -0.00 0.02 -0.04 7.69 7.91 3gkfB1 ALA 242 H -0.24 0.62 -0.11 -0.55 8.40 8.13 3gkfB1 ALA 242 HA -0.00 -0.06 0.34 -0.75 4.34 3.87 3gkfB1 ALA 242 HB3 -0.12 -0.00 0.08 -0.04 1.41 1.33 3gkfB1 ILE 243 H -0.13 0.63 -0.08 -0.55 8.25 8.12 3gkfB1 ILE 243 HA -0.04 0.14 0.46 -0.75 4.18 3.98 3gkfB1 ILE 243 HB -0.30 0.04 0.07 -0.04 1.89 1.66 3gkfB1 ILE 243 HG12 -0.07 0.06 -0.04 -0.04 1.49 1.40 3gkfB1 ILE 243 HG13 -0.06 -0.02 -0.18 -0.04 1.21 0.90 3gkfB1 ILE 243 HG23 -0.13 0.06 -0.08 -0.04 0.93 0.74 3gkfB1 ILE 243 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.63 3gkfB1 ASP 244 H -0.53 0.70 -0.02 -0.55 8.40 8.00 3gkfB1 ASP 244 HA -0.40 0.03 0.42 -0.75 4.63 3.93 3gkfB1 ASP 244 HB2 -1.77 0.04 0.14 -0.04 2.71 1.07 3gkfB1 ASP 244 HB3 -0.46 0.04 0.14 -0.04 2.70 2.37 3gkfB1 GLN 245 H -0.01 0.34 -0.63 -0.55 8.47 7.63 3gkfB1 GLN 245 HA 0.05 0.11 0.80 -0.75 4.36 4.56 3gkfB1 GLN 245 HB2 0.40 0.07 0.08 -0.04 2.15 2.66 3gkfB1 GLN 245 HB3 0.30 -0.19 0.12 -0.04 2.02 2.20 3gkfB1 GLN 245 HG2 0.13 -0.05 -0.01 -0.04 2.40 2.43 3gkfB1 GLN 245 HG3 0.12 0.11 -0.07 -0.04 2.39 2.51 3gkfB1 GLN 245 HE21 0.28 -0.05 0.01 -0.04 6.97 7.17 3gkfB1 GLN 245 HE22 0.21 0.04 0.00 -0.04 7.69 7.90 3gkfB1 GLY 246 H 0.00 0.69 -0.21 -0.55 8.43 8.37 3gkfB1 GLY 246 HA2 -0.02 0.06 0.25 -0.51 4.01 3.80 3gkfB1 GLY 246 HA3 -0.01 0.02 0.43 -0.51 4.01 3.93 3gkfB1 ALA 247 H 0.16 0.47 0.07 -0.55 8.40 8.55 3gkfB1 ALA 247 HA 0.10 0.02 0.57 -0.75 4.34 4.28 3gkfB1 ALA 247 HB3 0.23 -0.05 -0.12 -0.04 1.41 1.44 3gkfB1 SER 248 H 0.09 0.58 0.44 -0.55 8.46 9.02 3gkfB1 SER 248 HA 0.05 0.26 0.78 -0.75 4.49 4.83 3gkfB1 SER 248 HB2 0.24 -0.07 0.06 -0.04 3.95 4.14 3gkfB1 SER 248 HB3 0.06 0.18 0.26 -0.04 3.93 4.38 3gkfB1 GLY 249 H 0.10 0.24 0.14 -0.55 8.43 8.37 3gkfB1 GLY 249 HA2 0.05 0.12 0.49 -0.51 4.01 4.16 3gkfB1 GLY 249 HA3 0.04 0.04 0.46 -0.51 4.01 4.04 3gkfB1 VAL 250 H 0.02 0.47 0.36 -0.55 8.24 8.53 3gkfB1 VAL 250 HA 0.02 0.08 1.09 -0.75 4.13 4.57 3gkfB1 VAL 250 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 3gkfB1 VAL 250 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 3gkfB1 VAL 250 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 3gkfB1 ASP 251 H 0.02 1.04 0.28 -0.55 8.40 9.19 3gkfB1 ASP 251 HA 0.05 0.39 0.97 -0.75 4.63 5.28 3gkfB1 ASP 251 HB2 0.02 0.05 -0.06 -0.04 2.71 2.68 3gkfB1 ASP 251 HB3 0.02 0.00 0.04 -0.04 2.70 2.73 3gkfB1 MET 252 H 0.06 0.37 0.01 -0.55 8.47 8.37 3gkfB1 MET 252 HA 0.06 0.01 0.87 -0.75 4.52 4.70 3gkfB1 MET 252 HB2 0.03 0.09 0.10 -0.04 2.15 2.34 3gkfB1 MET 252 HB3 -0.01 -0.09 -0.12 -0.04 2.03 1.77 3gkfB1 MET 252 HG2 0.01 0.01 -0.16 -0.04 2.63 2.45 3gkfB1 MET 252 HG3 -0.01 0.06 -0.10 -0.04 2.56 2.46 3gkfB1 MET 252 HE3 -0.03 0.04 -0.12 -0.04 2.10 1.95 3gkfB1 GLY 253 H 0.16 0.05 0.05 -0.55 8.43 8.14 3gkfB1 GLY 253 HA2 0.60 0.27 0.73 -0.51 4.01 5.10 3gkfB1 GLY 253 HA3 0.54 0.02 0.42 -0.51 4.01 4.48 3gkfB1 ARG 254 H -0.00 0.18 0.12 -0.55 8.46 8.20 3gkfB1 ARG 254 HA -1.64 0.10 0.23 -0.75 4.34 2.28 3gkfB1 ARG 254 HB2 -0.12 0.16 0.09 -0.04 1.90 1.99 3gkfB1 ARG 254 HB3 -0.24 0.00 -0.05 -0.04 1.80 1.48 3gkfB1 ARG 254 HG2 -0.10 0.00 0.02 -0.04 1.67 1.55 3gkfB1 ARG 254 HG3 -0.18 0.07 0.03 -0.04 1.67 1.55 3gkfB1 ARG 254 HD2 -0.08 -0.00 -0.00 -0.04 3.22 3.09 3gkfB1 ARG 254 HD3 0.03 -0.06 0.06 -0.04 3.22 3.21 3gkfB1 ASN 255 H -0.15 0.02 -0.53 -0.55 8.53 7.32 3gkfB1 ASN 255 HA -0.15 0.03 0.15 -0.75 4.76 4.03 3gkfB1 ASN 255 HB2 -0.05 -0.11 -0.08 -0.04 2.88 2.60 3gkfB1 ASN 255 HB3 -0.08 0.06 -0.03 -0.04 2.79 2.69 3gkfB1 ASN 255 HD21 -0.02 0.29 -0.15 -0.04 7.03 7.10 3gkfB1 ASN 255 HD22 -0.01 -0.14 -0.14 -0.04 7.74 7.40 3gkfB1 ILE 256 H -0.26 0.66 -0.77 -0.55 8.25 7.34 3gkfB1 ILE 256 HA -0.07 0.17 1.05 -0.75 4.18 4.58 3gkfB1 ILE 256 HB 0.14 0.10 0.18 -0.04 1.89 2.27 3gkfB1 ILE 256 HG12 -0.03 -0.03 -0.24 -0.04 1.49 1.15 3gkfB1 ILE 256 HG13 0.03 0.06 -0.07 -0.04 1.21 1.19 3gkfB1 ILE 256 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 3gkfB1 ILE 256 HD13 0.05 0.00 -0.04 -0.04 0.88 0.84 3gkfB1 PHE 257 H -0.09 0.31 0.09 -0.55 8.34 8.10 3gkfB1 PHE 257 HA -0.02 0.10 0.27 -0.75 4.62 4.22 3gkfB1 PHE 257 HB2 -0.02 0.09 0.03 -0.04 3.15 3.21 3gkfB1 PHE 257 HB3 -0.00 0.01 0.03 -0.04 3.06 3.06 3gkfB1 PHE 257 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 3gkfB1 PHE 257 HE2 0.04 -0.08 -0.09 -0.04 7.38 7.21 3gkfB1 PHE 257 HZ -0.19 -0.12 -0.08 -0.04 7.32 6.88 3gkfB1 GLN 258 H -0.49 0.38 -0.33 -0.55 8.47 7.48 3gkfB1 GLN 258 HA -0.06 0.14 0.71 -0.75 4.36 4.40 3gkfB1 GLN 258 HB2 -0.31 0.26 0.06 -0.04 2.15 2.12 3gkfB1 GLN 258 HB3 -0.12 -0.08 -0.05 -0.04 2.02 1.73 3gkfB1 GLN 258 HG2 -0.04 -0.02 -0.09 -0.04 2.40 2.20 3gkfB1 GLN 258 HG3 -0.18 -0.02 -0.09 -0.04 2.39 2.05 3gkfB1 GLN 258 HE21 -0.03 -0.11 0.00 -0.04 6.97 6.79 3gkfB1 GLN 258 HE22 0.03 0.44 -0.00 -0.04 7.69 8.11 3gkfB1 SER 259 H -0.11 0.24 -0.35 -0.55 8.46 7.69 3gkfB1 SER 259 HA -0.03 -0.05 0.41 -0.75 4.49 4.07 3gkfB1 SER 259 HB2 -0.07 0.16 0.08 -0.04 3.95 4.08 3gkfB1 SER 259 HB3 -0.01 0.10 -0.10 -0.04 3.93 3.89 3gkfB1 ASP 260 H 0.05 0.05 0.16 -0.55 8.40 8.11 3gkfB1 ASP 260 HA -0.10 0.17 0.48 -0.75 4.63 4.42 3gkfB1 ASP 260 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 3gkfB1 ASP 260 HB3 -0.30 0.03 0.10 -0.04 2.70 2.49 3gkfB1 HIS 261 H 0.17 -0.04 -0.36 -0.55 8.41 7.64 3gkfB1 HIS 261 HA -0.00 0.30 0.88 -0.75 4.63 5.05 3gkfB1 HIS 261 HB2 0.14 -0.07 0.14 -0.04 3.26 3.44 3gkfB1 HIS 261 HB3 -0.02 0.04 0.08 -0.04 3.20 3.26 3gkfB1 HIS 261 HD2 0.04 -0.12 -0.07 -0.04 6.97 6.77 3gkfB1 HIS 261 HE1 -0.05 0.02 -0.00 -0.04 7.75 7.67 3gkfB1 PRO 262 HA 0.02 0.08 0.27 -0.51 4.44 4.30 3gkfB1 PRO 262 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.25 3gkfB1 PRO 262 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 3gkfB1 PRO 262 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 3gkfB1 PRO 262 HG3 -0.00 0.29 -0.03 -0.04 2.03 2.25 3gkfB1 PRO 262 HD2 -0.03 0.09 0.04 -0.04 3.68 3.74 3gkfB1 PRO 262 HD3 -0.04 0.23 -0.73 -0.04 3.65 3.06 3gkfB1 VAL 263 H -0.03 0.21 -0.06 -0.55 8.24 7.81 3gkfB1 VAL 263 HA -0.18 0.09 0.27 -0.75 4.13 3.55 3gkfB1 VAL 263 HB -0.10 0.01 0.06 -0.04 2.12 2.05 3gkfB1 VAL 263 HG13 -0.46 0.02 -0.12 -0.04 0.97 0.37 3gkfB1 VAL 263 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.80 3gkfB1 ALA 264 H 0.02 0.10 -0.37 -0.55 8.40 7.61 3gkfB1 ALA 264 HA 0.00 0.07 0.37 -0.75 4.34 4.03 3gkfB1 ALA 264 HB3 0.07 0.11 -0.01 -0.04 1.41 1.54 3gkfB1 MET 265 H 0.11 0.46 -0.13 -0.55 8.47 8.36 3gkfB1 MET 265 HA -0.12 -0.07 0.42 -0.75 4.52 3.99 3gkfB1 MET 265 HB2 -0.06 -0.01 0.15 -0.04 2.15 2.19 3gkfB1 MET 265 HB3 -0.03 0.20 0.20 -0.04 2.03 2.36 3gkfB1 MET 265 HG2 -0.14 0.20 0.12 -0.04 2.63 2.77 3gkfB1 MET 265 HG3 -0.09 -0.04 -0.12 -0.04 2.56 2.26 3gkfB1 MET 265 HE3 -0.16 0.01 -0.02 -0.04 2.10 1.89 3gkfB1 MET 266 H -0.02 0.55 -0.13 -0.55 8.47 8.33 3gkfB1 MET 266 HA -0.00 -0.06 0.31 -0.75 4.52 4.01 3gkfB1 MET 266 HB2 -0.05 0.11 0.16 -0.04 2.15 2.33 3gkfB1 MET 266 HB3 0.04 0.13 0.05 -0.04 2.03 2.21 3gkfB1 MET 266 HG2 0.03 -0.12 -0.01 -0.04 2.63 2.49 3gkfB1 MET 266 HG3 -0.00 0.17 -0.04 -0.04 2.56 2.65 3gkfB1 MET 266 HE3 0.13 0.03 -0.30 -0.04 2.10 1.92 3gkfB1 LYS 267 H -0.03 0.58 -0.10 -0.55 8.42 8.31 3gkfB1 LYS 267 HA 0.02 0.03 0.43 -0.75 4.32 4.04 3gkfB1 LYS 267 HB2 0.01 0.06 0.00 -0.04 1.87 1.90 3gkfB1 LYS 267 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 3gkfB1 LYS 267 HG2 -0.08 -0.06 0.10 -0.04 1.46 1.38 3gkfB1 LYS 267 HG3 -0.05 0.17 0.13 -0.04 1.46 1.66 3gkfB1 LYS 267 HD2 -0.09 -0.03 -0.09 -0.04 1.69 1.45 3gkfB1 LYS 267 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 3gkfB1 LYS 267 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.97 3gkfB1 LYS 267 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 3gkfB1 ALA 268 H 0.01 0.50 -0.29 -0.55 8.40 8.08 3gkfB1 ALA 268 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 3gkfB1 ALA 268 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 3gkfB1 VAL 269 H -0.01 0.64 -0.04 -0.55 8.24 8.28 3gkfB1 VAL 269 HA 0.01 -0.07 0.33 -0.75 4.13 3.66 3gkfB1 VAL 269 HB -0.01 0.18 0.14 -0.04 2.12 2.39 3gkfB1 VAL 269 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 3gkfB1 VAL 269 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 3gkfB1 GLN 270 H -0.01 0.81 -0.04 -0.55 8.47 8.68 3gkfB1 GLN 270 HA -0.17 -0.02 0.38 -0.75 4.36 3.80 3gkfB1 GLN 270 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3gkfB1 GLN 270 HB3 -0.15 -0.04 0.05 -0.04 2.02 1.83 3gkfB1 GLN 270 HG2 -0.04 0.05 0.09 -0.04 2.40 2.46 3gkfB1 GLN 270 HG3 0.00 -0.12 -0.07 -0.04 2.39 2.16 3gkfB1 GLN 270 HE21 -0.10 0.05 -0.07 -0.04 6.97 6.81 3gkfB1 GLN 270 HE22 -0.22 -0.13 0.03 -0.04 7.69 7.32 3gkfB1 ALA 271 H 0.05 0.55 -0.34 -0.55 8.40 8.12 3gkfB1 ALA 271 HA 0.23 -0.02 0.30 -0.75 4.34 4.09 3gkfB1 ALA 271 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 3gkfB1 VAL 272 H 0.08 0.47 -0.11 -0.55 8.24 8.12 3gkfB1 VAL 272 HA 0.16 0.14 0.26 -0.75 4.13 3.94 3gkfB1 VAL 272 HB 0.07 0.04 0.07 -0.04 2.12 2.26 3gkfB1 VAL 272 HG13 0.08 -0.00 -0.31 -0.04 0.97 0.69 3gkfB1 VAL 272 HG23 0.19 0.02 -0.10 -0.04 0.95 1.01 3gkfB1 VAL 273 H 0.03 0.59 -0.20 -0.55 8.24 8.11 3gkfB1 VAL 273 HA 0.01 0.03 0.19 -0.75 4.13 3.61 3gkfB1 VAL 273 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 3gkfB1 VAL 273 HG13 0.16 0.01 -0.29 -0.04 0.97 0.81 3gkfB1 VAL 273 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 3gkfB1 HIS 274 H 0.06 0.51 0.10 -0.55 8.41 8.54 3gkfB1 HIS 274 HA -0.12 0.12 0.44 -0.75 4.63 4.32 3gkfB1 HIS 274 HB2 -0.60 0.07 0.12 -0.04 3.26 2.80 3gkfB1 HIS 274 HB3 -0.41 -0.04 -0.02 -0.04 3.20 2.69 3gkfB1 HIS 274 HD2 -0.10 -0.02 0.01 -0.04 6.97 6.81 3gkfB1 HIS 274 HE1 -0.05 -0.16 -0.19 -0.04 7.75 7.31 3gkfB1 HIS 275 H -0.03 0.31 -0.02 -0.55 8.41 8.12 3gkfB1 HIS 275 HA 0.07 0.17 0.64 -0.75 4.63 4.75 3gkfB1 HIS 275 HB2 0.07 -0.00 0.11 -0.04 3.26 3.40 3gkfB1 HIS 275 HB3 0.06 -0.07 0.11 -0.04 3.20 3.25 3gkfB1 HIS 275 HD2 0.04 -0.04 -0.13 -0.04 6.97 6.79 3gkfB1 HIS 275 HE1 0.08 0.00 -0.07 -0.04 7.75 7.72 3gkfB1 ASN 276 H 0.09 0.34 -0.26 -0.55 8.53 8.15 3gkfB1 ASN 276 HA 0.06 0.17 0.31 -0.75 4.76 4.55 3gkfB1 ASN 276 HB2 0.10 0.24 -0.76 -0.04 2.88 2.42 3gkfB1 ASN 276 HB3 0.11 -0.16 0.09 -0.04 2.79 2.79 3gkfB1 ASN 276 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.93 3gkfB1 ASN 276 HD22 0.04 0.03 -0.16 -0.04 7.74 7.60 3gkfB1 GLU 277 H 0.17 0.21 -0.45 -0.55 8.60 7.98 3gkfB1 GLU 277 HA 0.14 -0.03 0.29 -0.75 4.29 3.94 3gkfB1 GLU 277 HB2 0.14 -0.01 -0.23 -0.04 2.09 1.95 3gkfB1 GLU 277 HB3 0.12 -0.08 -0.09 -0.04 1.99 1.90 3gkfB1 GLU 277 HG2 0.11 0.12 -0.07 -0.04 2.34 2.46 3gkfB1 GLU 277 HG3 0.09 -0.00 -0.08 -0.04 2.34 2.30 3gkfB1 THR 278 H 0.11 0.01 0.18 -0.55 8.28 8.03 3gkfB1 THR 278 HA 0.14 0.25 0.63 -0.75 4.39 4.66 3gkfB1 THR 278 HB -0.10 0.13 0.15 -0.04 4.32 4.45 3gkfB1 THR 278 HG23 0.04 0.03 0.13 -0.04 1.22 1.38 3gkfB1 ALA 279 H -0.76 0.22 0.13 -0.55 8.40 7.44 3gkfB1 ALA 279 HA 0.04 0.13 0.17 -0.75 4.34 3.93 3gkfB1 ALA 279 HB3 -0.19 0.02 0.05 -0.04 1.41 1.25 3gkfB1 ASP 280 H -0.14 0.09 -0.25 -0.55 8.40 7.55 3gkfB1 ASP 280 HA -0.01 0.05 0.27 -0.75 4.63 4.18 3gkfB1 ASP 280 HB2 -0.07 -0.02 0.07 -0.04 2.71 2.65 3gkfB1 ASP 280 HB3 -0.05 0.05 -0.03 -0.04 2.70 2.63 3gkfB1 ARG 281 H -0.00 0.10 -0.11 -0.55 8.46 7.90 3gkfB1 ARG 281 HA 0.04 0.04 0.40 -0.75 4.34 4.07 3gkfB1 ARG 281 HB2 0.05 0.05 0.11 -0.04 1.90 2.07 3gkfB1 ARG 281 HB3 0.05 0.06 -0.02 -0.04 1.80 1.85 3gkfB1 ARG 281 HG2 0.02 0.01 0.05 -0.04 1.67 1.70 3gkfB1 ARG 281 HG3 0.01 -0.07 0.08 -0.04 1.67 1.66 3gkfB1 ARG 281 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 3gkfB1 ARG 281 HD3 0.04 0.05 0.01 -0.04 3.22 3.27 3gkfB1 ALA 282 H 0.07 0.54 -0.36 -0.55 8.40 8.10 3gkfB1 ALA 282 HA 0.08 0.03 0.26 -0.75 4.34 3.96 3gkfB1 ALA 282 HB3 0.10 0.06 -0.02 -0.04 1.41 1.50 3gkfB1 TYR 283 H 0.17 0.67 -0.03 -0.55 8.29 8.55 3gkfB1 TYR 283 HA 0.09 -0.03 0.33 -0.75 4.56 4.19 3gkfB1 TYR 283 HB2 0.00 -0.02 0.10 -0.04 3.06 3.11 3gkfB1 TYR 283 HB3 0.02 0.13 0.15 -0.04 2.98 3.24 3gkfB1 TYR 283 HD2 0.03 0.02 -0.50 -0.04 7.15 6.67 3gkfB1 TYR 283 HE2 0.05 -0.08 -0.00 -0.04 6.85 6.77 3gkfB1 GLU 284 H 0.21 0.60 -0.24 -0.55 8.60 8.63 3gkfB1 GLU 284 HA 0.26 -0.06 0.39 -0.75 4.29 4.13 3gkfB1 GLU 284 HB2 0.08 0.21 0.25 -0.04 2.09 2.59 3gkfB1 GLU 284 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3gkfB1 GLU 284 HG2 0.06 -0.06 0.03 -0.04 2.34 2.32 3gkfB1 GLU 284 HG3 0.08 0.16 0.06 -0.04 2.34 2.60 3gkfB1 LEU 285 H 0.08 0.60 0.04 -0.55 8.37 8.54 3gkfB1 LEU 285 HA 0.01 -0.00 0.63 -0.75 4.35 4.23 3gkfB1 LEU 285 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 3gkfB1 LEU 285 HB3 0.04 0.00 0.09 -0.04 1.64 1.73 3gkfB1 LEU 285 HG 0.04 -0.01 -0.10 -0.04 1.64 1.54 3gkfB1 LEU 285 HD13 0.07 0.14 0.06 -0.04 0.93 1.16 3gkfB1 LEU 285 HD23 0.03 0.01 -0.81 -0.04 0.89 0.08 3gkfB1 TYR 286 H 0.10 0.40 -0.49 -0.55 8.29 7.75 3gkfB1 TYR 286 HA -0.12 0.06 0.37 -0.75 4.56 4.12 3gkfB1 TYR 286 HB2 -0.24 -0.07 0.09 -0.04 3.06 2.80 3gkfB1 TYR 286 HB3 -0.48 0.75 0.41 -0.04 2.98 3.62 3gkfB1 TYR 286 HD2 -0.82 0.01 -0.14 -0.04 7.15 6.16 3gkfB1 TYR 286 HE2 -0.18 0.01 -0.00 -0.04 6.85 6.63 3gkfB1 LEU 287 H -0.14 0.47 0.04 -0.55 8.37 8.20 3gkfB1 LEU 287 HA -0.59 -0.03 0.45 -0.75 4.35 3.43 3gkfB1 LEU 287 HB2 0.05 0.11 0.20 -0.04 1.64 1.95 3gkfB1 LEU 287 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.46 3gkfB1 LEU 287 HG -0.24 -0.06 0.03 -0.04 1.64 1.33 3gkfB1 LEU 287 HD13 0.81 -0.00 -0.02 -0.04 0.93 1.67 3gkfB1 LEU 287 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 3gkfB1 SER 288 H -0.06 0.83 0.06 -0.55 8.46 8.75 3gkfB1 SER 288 HA -0.06 -0.03 0.49 -0.75 4.49 4.13 3gkfB1 SER 288 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.93 3gkfB1 SER 288 HB3 -0.02 -0.06 0.31 -0.04 3.93 4.12 3gkfB1 GLU 289 H -0.11 0.58 -0.39 -0.55 8.60 8.14 3gkfB1 GLU 289 HA -0.05 0.05 0.26 -0.75 4.29 3.80 3gkfB1 GLU 289 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 3gkfB1 GLU 289 HB3 -0.04 -0.09 0.09 -0.04 1.99 1.91 3gkfB1 GLU 289 HG2 -0.02 0.16 0.06 -0.04 2.34 2.50 3gkfB1 GLU 289 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 3gkfB1 LYS 290 H -0.25 0.29 -0.41 -0.55 8.42 7.50 3gkfB1 LYS 290 HA -0.06 0.00 0.40 -0.75 4.32 3.91 3gkfB1 LYS 290 HB2 -0.31 0.20 0.10 -0.04 1.87 1.83 3gkfB1 LYS 290 HB3 -0.32 -0.07 0.07 -0.04 1.79 1.43 3gkfB1 LYS 290 HG2 -1.47 -0.10 0.02 -0.04 1.46 -0.13 3gkfB1 LYS 290 HG3 -0.65 0.14 0.05 -0.04 1.46 0.95 3gkfB1 LYS 290 HD2 -1.20 -0.09 -0.06 -0.04 1.69 0.29 3gkfB1 LYS 290 HD3 -0.57 0.09 0.12 -0.04 1.68 1.28 3gkfB1 LYS 290 HE2 -0.39 0.04 0.03 -0.04 2.99 2.62 3gkfB1 LYS 290 HE3 -1.17 -0.02 0.00 -0.04 2.99 1.77