============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 2 1.000 -5.986 42.812 27.814 -99.200 -91.000 PHE 7 1.000 -1.754 38.371 26.211 -99.200 -91.000 TYR 21 0.840 14.256 16.417 18.744 -99.200 -91.000 PHE 25 1.000 11.529 20.377 26.480 -99.200 -91.000 TYR 31 0.840 1.145 26.254 23.797 -99.200 -91.000 PHE 40 1.000 6.139 14.158 25.079 -99.200 -91.000 TYR 55 0.840 7.839 18.202 27.801 -99.200 -91.000 HIS 63 0.900 -0.150 13.981 31.827 -99.200 -91.000 TYR 65 0.840 -0.581 9.593 25.989 -99.200 -91.000 PHE 112 1.000 6.449 15.966 -3.772 -99.200 -91.000 PHE 124 1.000 -7.844 14.601 7.096 -99.200 -91.000 HIS 139 0.900 -11.823 29.147 22.988 -99.200 -91.000 TYR 160 0.840 10.012 22.003 5.423 -99.200 -91.000 TYR 178 0.840 -14.627 21.721 11.222 -99.200 -91.000 TYR 192 0.840 16.869 31.802 7.133 -99.200 -91.000 HIS 199 0.900 29.521 28.759 7.513 -99.200 -91.000 PHE 201 1.000 22.912 28.938 6.251 -99.200 -91.000 PHE 204 1.000 21.540 33.847 2.059 -99.200 -91.000 TRP 214 1.040 21.794 32.377 12.725 -99.200 -91.000 TRP6 214 1.020 21.172 30.445 11.527 -99.200 -91.000 PHE 226 1.000 -1.952 36.929 19.827 -99.200 -91.000 PHE 234 1.000 -13.649 38.676 15.298 -99.200 -91.000 HIS 238 0.900 -2.480 36.523 10.782 -99.200 -91.000 TYR 241 0.840 4.564 33.641 7.614 -99.200 -91.000 TYR 249 0.840 16.145 44.056 4.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cxtA1 GLN 4 HA 0.05 -0.11 0.21 -0.75 4.36 3.75 3cxtA1 GLN 4 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 3cxtA1 GLN 4 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 3cxtA1 GLN 4 HG2 0.03 0.17 -0.23 -0.04 2.40 2.34 3cxtA1 GLN 4 HG3 0.05 -0.08 0.02 -0.04 2.39 2.34 3cxtA1 GLN 4 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 3cxtA1 GLN 4 HE22 0.02 0.06 -0.02 -0.04 7.69 7.71 3cxtA1 PHE 5 H 0.18 0.03 0.08 -0.55 8.34 8.08 3cxtA1 PHE 5 HA -0.02 0.08 0.36 -0.75 4.62 4.29 3cxtA1 PHE 5 HB2 -0.00 0.01 0.10 -0.04 3.15 3.22 3cxtA1 PHE 5 HB3 0.01 -0.05 0.06 -0.04 3.06 3.04 3cxtA1 PHE 5 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.13 3cxtA1 PHE 5 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 3cxtA1 PHE 5 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.27 3cxtA1 SER 6 H -0.83 0.24 0.24 -0.55 8.46 7.56 3cxtA1 SER 6 HA -0.28 0.16 0.62 -0.75 4.49 4.24 3cxtA1 SER 6 HB2 -0.15 0.18 0.03 -0.04 3.95 3.97 3cxtA1 SER 6 HB3 -0.25 0.05 0.09 -0.04 3.93 3.77 3cxtA1 LEU 7 H -0.12 0.21 0.11 -0.55 8.37 8.03 3cxtA1 LEU 7 HA 0.11 0.11 0.57 -0.75 4.35 4.39 3cxtA1 LEU 7 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 3cxtA1 LEU 7 HB3 0.17 0.05 0.07 -0.04 1.64 1.89 3cxtA1 LEU 7 HG 0.23 -0.02 0.04 -0.04 1.64 1.85 3cxtA1 LEU 7 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 3cxtA1 LEU 7 HD23 0.38 0.01 0.03 -0.04 0.89 1.27 3cxtA1 ASP 8 H -0.12 0.07 -0.27 -0.55 8.40 7.53 3cxtA1 ASP 8 HA -0.01 0.08 0.48 -0.75 4.63 4.42 3cxtA1 ASP 8 HB2 -0.11 0.01 -0.01 -0.04 2.71 2.56 3cxtA1 ASP 8 HB3 -0.06 0.10 0.05 -0.04 2.70 2.75 3cxtA1 GLN 9 H -0.31 0.42 -0.42 -0.55 8.47 7.61 3cxtA1 GLN 9 HA -0.15 0.12 0.46 -0.75 4.36 4.03 3cxtA1 GLN 9 HB2 -0.48 0.05 0.07 -0.04 2.15 1.75 3cxtA1 GLN 9 HB3 -0.26 -0.06 -0.11 -0.04 2.02 1.56 3cxtA1 GLN 9 HG2 -0.16 0.04 -0.01 -0.04 2.40 2.23 3cxtA1 GLN 9 HG3 -0.37 -0.04 0.10 -0.04 2.39 2.05 3cxtA1 GLN 9 HE21 0.19 -0.00 -0.01 -0.04 6.97 7.10 3cxtA1 GLN 9 HE22 -0.13 0.01 0.04 -0.04 7.69 7.56 3cxtA1 PHE 10 H -0.03 0.41 -0.21 -0.55 8.34 7.96 3cxtA1 PHE 10 HA 0.06 0.06 0.59 -0.75 4.62 4.58 3cxtA1 PHE 10 HB2 0.05 0.12 0.08 -0.04 3.15 3.36 3cxtA1 PHE 10 HB3 0.07 -0.04 0.02 -0.04 3.06 3.08 3cxtA1 PHE 10 HD2 0.17 0.06 0.05 -0.04 7.28 7.51 3cxtA1 PHE 10 HE2 0.38 -0.02 -0.03 -0.04 7.38 7.67 3cxtA1 PHE 10 HZ 0.16 -0.01 -0.03 -0.04 7.32 7.40 3cxtA1 SER 11 H 0.05 0.24 -0.33 -0.55 8.46 7.88 3cxtA1 SER 11 HA 0.05 0.08 0.52 -0.75 4.49 4.38 3cxtA1 SER 11 HB2 0.03 -0.10 0.14 -0.04 3.95 3.98 3cxtA1 SER 11 HB3 0.00 0.20 0.23 -0.04 3.93 4.32 3cxtA1 LEU 12 H -0.01 0.57 0.22 -0.55 8.37 8.60 3cxtA1 LEU 12 HA -0.06 0.26 0.83 -0.75 4.35 4.62 3cxtA1 LEU 12 HB2 -0.07 -0.05 -0.18 -0.04 1.64 1.29 3cxtA1 LEU 12 HB3 -0.13 -0.06 0.00 -0.04 1.64 1.41 3cxtA1 LEU 12 HG -0.09 0.04 -0.09 -0.04 1.64 1.46 3cxtA1 LEU 12 HD13 -0.51 -0.03 -0.08 -0.04 0.93 0.27 3cxtA1 LEU 12 HD23 -0.15 0.07 -0.38 -0.04 0.89 0.38 3cxtA1 LYS 13 H -0.01 0.03 -0.17 -0.55 8.42 7.72 3cxtA1 LYS 13 HA -0.01 0.18 0.45 -0.75 4.32 4.19 3cxtA1 LYS 13 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 3cxtA1 LYS 13 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 3cxtA1 LYS 13 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.26 3cxtA1 LYS 13 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 3cxtA1 LYS 13 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3cxtA1 LYS 13 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 3cxtA1 LYS 13 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3cxtA1 LYS 13 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 3cxtA1 GLY 14 H -0.01 0.25 0.24 -0.55 8.43 8.36 3cxtA1 GLY 14 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 3cxtA1 GLY 14 HA3 -0.01 0.07 0.37 -0.51 4.01 3.92 3cxtA1 LYS 15 H -0.03 0.44 -0.27 -0.55 8.42 8.01 3cxtA1 LYS 15 HA -0.04 0.16 0.91 -0.75 4.32 4.61 3cxtA1 LYS 15 HB2 -0.07 0.17 -0.03 -0.04 1.87 1.90 3cxtA1 LYS 15 HB3 -0.08 -0.06 -0.04 -0.04 1.79 1.58 3cxtA1 LYS 15 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 3cxtA1 LYS 15 HG3 -0.04 0.02 -0.35 -0.04 1.46 1.04 3cxtA1 LYS 15 HD2 -0.06 0.01 -0.10 -0.04 1.69 1.49 3cxtA1 LYS 15 HD3 -0.11 0.04 -0.06 -0.04 1.68 1.51 3cxtA1 LYS 15 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 3cxtA1 LYS 15 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 3cxtA1 ILE 16 H -0.04 0.20 0.25 -0.55 8.25 8.12 3cxtA1 ILE 16 HA -0.01 0.25 1.05 -0.75 4.18 4.72 3cxtA1 ILE 16 HB -0.03 0.21 0.07 -0.04 1.89 2.10 3cxtA1 ILE 16 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.23 3cxtA1 ILE 16 HG13 -0.03 -0.02 -0.31 -0.04 1.21 0.81 3cxtA1 ILE 16 HG23 -0.02 -0.03 -0.31 -0.04 0.93 0.53 3cxtA1 ILE 16 HD13 -0.05 0.05 -0.32 -0.04 0.88 0.52 3cxtA1 ALA 17 H 0.03 0.76 0.29 -0.55 8.40 8.93 3cxtA1 ALA 17 HA 0.03 0.31 1.08 -0.75 4.34 5.01 3cxtA1 ALA 17 HB3 0.17 -0.01 -0.10 -0.04 1.41 1.43 3cxtA1 LEU 18 H 0.03 0.73 0.37 -0.55 8.37 8.95 3cxtA1 LEU 18 HA 0.06 0.30 0.91 -0.75 4.35 4.88 3cxtA1 LEU 18 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 3cxtA1 LEU 18 HB3 -0.00 0.04 0.21 -0.04 1.64 1.85 3cxtA1 LEU 18 HG 0.01 -0.10 -0.27 -0.04 1.64 1.24 3cxtA1 LEU 18 HD13 0.03 0.02 -0.23 -0.04 0.93 0.71 3cxtA1 LEU 18 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 3cxtA1 VAL 19 H 0.10 0.66 0.30 -0.55 8.24 8.75 3cxtA1 VAL 19 HA 0.03 0.19 1.06 -0.75 4.13 4.66 3cxtA1 VAL 19 HB 0.05 -0.04 0.14 -0.04 2.12 2.22 3cxtA1 VAL 19 HG13 -0.04 0.03 -0.02 -0.04 0.97 0.90 3cxtA1 VAL 19 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.71 3cxtA1 THR 20 H 0.03 0.60 0.33 -0.55 8.28 8.69 3cxtA1 THR 20 HA 0.08 0.01 0.60 -0.75 4.39 4.33 3cxtA1 THR 20 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 3cxtA1 THR 20 HG23 0.01 0.07 0.01 -0.04 1.22 1.27 3cxtA1 GLY 21 H 0.10 0.28 0.33 -0.55 8.43 8.60 3cxtA1 GLY 21 HA2 0.09 0.03 0.54 -0.51 4.01 4.16 3cxtA1 GLY 21 HA3 0.02 -0.03 0.48 -0.51 4.01 3.97 3cxtA1 ALA 22 H 0.31 0.23 -0.13 -0.55 8.40 8.26 3cxtA1 ALA 22 HA 0.01 0.04 0.39 -0.75 4.34 4.02 3cxtA1 ALA 22 HB3 0.10 0.05 -0.17 -0.04 1.41 1.35 3cxtA1 SER 23 H 0.04 0.11 -0.44 -0.55 8.46 7.62 3cxtA1 SER 23 HA -0.09 0.18 0.69 -0.75 4.49 4.51 3cxtA1 SER 23 HB2 0.19 0.15 0.12 -0.04 3.95 4.37 3cxtA1 SER 23 HB3 0.37 -0.06 -0.12 -0.04 3.93 4.08 3cxtA1 TYR 24 H -0.29 0.22 -0.01 -0.55 8.29 7.66 3cxtA1 TYR 24 HA -0.32 0.21 0.41 -0.75 4.56 4.11 3cxtA1 TYR 24 HB2 -0.15 -0.08 0.17 -0.04 3.06 2.96 3cxtA1 TYR 24 HB3 -0.17 0.16 -0.11 -0.04 2.98 2.81 3cxtA1 TYR 24 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 3cxtA1 TYR 24 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 3cxtA1 GLY 25 H 0.19 0.18 0.12 -0.55 8.43 8.38 3cxtA1 GLY 25 HA2 0.14 0.08 0.33 -0.51 4.01 4.05 3cxtA1 GLY 25 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 3cxtA1 ILE 26 H 0.03 0.18 0.18 -0.55 8.25 8.09 3cxtA1 ILE 26 HA 0.04 0.05 0.45 -0.75 4.18 3.97 3cxtA1 ILE 26 HB 0.03 0.04 0.13 -0.04 1.89 2.05 3cxtA1 ILE 26 HG12 0.06 -0.01 -0.00 -0.04 1.49 1.50 3cxtA1 ILE 26 HG13 0.07 -0.10 0.00 -0.04 1.21 1.14 3cxtA1 ILE 26 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 3cxtA1 ILE 26 HD13 0.08 0.03 -0.04 -0.04 0.88 0.91 3cxtA1 GLY 27 H -0.04 0.14 -0.01 -0.55 8.43 7.98 3cxtA1 GLY 27 HA2 -0.04 0.08 0.38 -0.51 4.01 3.91 3cxtA1 GLY 27 HA3 -0.03 0.13 0.19 -0.51 4.01 3.79 3cxtA1 PHE 28 H 0.08 0.35 -0.46 -0.55 8.34 7.76 3cxtA1 PHE 28 HA -0.06 0.17 0.26 -0.75 4.62 4.24 3cxtA1 PHE 28 HB2 -0.19 -0.04 -0.46 -0.04 3.15 2.43 3cxtA1 PHE 28 HB3 -0.10 0.01 -0.34 -0.04 3.06 2.59 3cxtA1 PHE 28 HD2 -0.53 0.06 -0.21 -0.04 7.28 6.56 3cxtA1 PHE 28 HE2 -0.84 0.02 -0.15 -0.04 7.38 6.37 3cxtA1 PHE 28 HZ -0.28 0.18 -0.31 -0.04 7.32 6.88 3cxtA1 ALA 29 H 0.07 0.34 -0.36 -0.55 8.40 7.91 3cxtA1 ALA 29 HA -0.06 0.05 0.25 -0.75 4.34 3.82 3cxtA1 ALA 29 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 3cxtA1 ILE 30 H -0.09 0.47 -0.19 -0.55 8.25 7.89 3cxtA1 ILE 30 HA -0.18 0.03 0.38 -0.75 4.18 3.66 3cxtA1 ILE 30 HB -0.20 0.04 0.10 -0.04 1.89 1.79 3cxtA1 ILE 30 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.26 3cxtA1 ILE 30 HG13 -0.07 0.02 -0.03 -0.04 1.21 1.09 3cxtA1 ILE 30 HG23 -0.68 0.01 -0.18 -0.04 0.93 0.03 3cxtA1 ILE 30 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3cxtA1 ALA 31 H -0.19 0.59 -0.12 -0.55 8.40 8.13 3cxtA1 ALA 31 HA -0.19 0.02 0.29 -0.75 4.34 3.70 3cxtA1 ALA 31 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 3cxtA1 SER 32 H -0.28 0.61 -0.23 -0.55 8.46 8.02 3cxtA1 SER 32 HA -0.10 0.03 0.41 -0.75 4.49 4.08 3cxtA1 SER 32 HB2 -0.21 0.02 0.06 -0.04 3.95 3.77 3cxtA1 SER 32 HB3 -0.15 -0.01 -0.04 -0.04 3.93 3.68 3cxtA1 ALA 33 H -0.07 0.52 -0.16 -0.55 8.40 8.13 3cxtA1 ALA 33 HA 0.03 0.02 0.50 -0.75 4.34 4.13 3cxtA1 ALA 33 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3cxtA1 TYR 34 H 0.12 0.58 -0.19 -0.55 8.29 8.25 3cxtA1 TYR 34 HA 0.00 0.03 0.35 -0.75 4.56 4.19 3cxtA1 TYR 34 HB2 -0.03 0.09 0.08 -0.04 3.06 3.16 3cxtA1 TYR 34 HB3 -0.02 -0.01 -0.14 -0.04 2.98 2.77 3cxtA1 TYR 34 HD2 -0.00 -0.07 -0.18 -0.04 7.15 6.86 3cxtA1 TYR 34 HE2 0.01 -0.08 -0.48 -0.04 6.85 6.25 3cxtA1 ALA 35 H 0.07 0.56 -0.15 -0.55 8.40 8.34 3cxtA1 ALA 35 HA 0.03 0.31 0.44 -0.75 4.34 4.36 3cxtA1 ALA 35 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 3cxtA1 LYS 36 H 0.03 0.54 -0.15 -0.55 8.42 8.29 3cxtA1 LYS 36 HA 0.02 0.04 0.45 -0.75 4.32 4.08 3cxtA1 LYS 36 HB2 0.03 0.06 0.16 -0.04 1.87 2.08 3cxtA1 LYS 36 HB3 0.02 -0.08 0.06 -0.04 1.79 1.75 3cxtA1 LYS 36 HG2 0.01 0.13 0.06 -0.04 1.46 1.62 3cxtA1 LYS 36 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 3cxtA1 LYS 36 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 3cxtA1 LYS 36 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 3cxtA1 LYS 36 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3cxtA1 LYS 36 HE3 0.02 0.01 -0.13 -0.04 2.99 2.84 3cxtA1 ALA 37 H 0.06 0.47 -0.33 -0.55 8.40 8.05 3cxtA1 ALA 37 HA 0.04 0.03 0.55 -0.75 4.34 4.20 3cxtA1 ALA 37 HB3 0.04 0.00 0.11 -0.04 1.41 1.53 3cxtA1 GLY 38 H 0.02 0.47 -0.49 -0.55 8.43 7.89 3cxtA1 GLY 38 HA2 0.01 0.01 0.21 -0.51 4.01 3.74 3cxtA1 GLY 38 HA3 0.00 -0.02 0.65 -0.51 4.01 4.13 3cxtA1 ALA 39 H 0.01 0.48 -0.00 -0.55 8.40 8.35 3cxtA1 ALA 39 HA -0.01 0.23 0.39 -0.75 4.34 4.20 3cxtA1 ALA 39 HB3 -0.00 -0.05 -0.23 -0.04 1.41 1.09 3cxtA1 THR 40 H 0.01 0.72 0.38 -0.55 8.28 8.84 3cxtA1 THR 40 HA 0.04 0.08 0.83 -0.75 4.39 4.60 3cxtA1 THR 40 HB 0.01 -0.00 0.13 -0.04 4.32 4.41 3cxtA1 THR 40 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 3cxtA1 ILE 41 H 0.05 0.21 0.09 -0.55 8.25 8.05 3cxtA1 ILE 41 HA 0.04 0.23 0.78 -0.75 4.18 4.48 3cxtA1 ILE 41 HB -0.20 -0.07 0.00 -0.04 1.89 1.58 3cxtA1 ILE 41 HG12 -0.04 0.09 -0.14 -0.04 1.49 1.36 3cxtA1 ILE 41 HG13 -0.13 0.03 -0.12 -0.04 1.21 0.94 3cxtA1 ILE 41 HG23 -0.31 -0.03 -0.21 -0.04 0.93 0.34 3cxtA1 ILE 41 HD13 0.07 -0.02 -0.35 -0.04 0.88 0.54 3cxtA1 VAL 42 H 0.09 0.79 0.45 -0.55 8.24 9.02 3cxtA1 VAL 42 HA 0.25 0.18 0.88 -0.75 4.13 4.68 3cxtA1 VAL 42 HB 0.19 -0.03 0.08 -0.04 2.12 2.32 3cxtA1 VAL 42 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 3cxtA1 VAL 42 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 3cxtA1 PHE 43 H 0.15 0.72 0.41 -0.55 8.34 9.06 3cxtA1 PHE 43 HA 0.06 0.14 0.75 -0.75 4.62 4.83 3cxtA1 PHE 43 HB2 0.09 -0.02 0.16 -0.04 3.15 3.34 3cxtA1 PHE 43 HB3 0.02 0.08 -0.37 -0.04 3.06 2.75 3cxtA1 PHE 43 HD2 0.04 -0.06 -0.33 -0.04 7.28 6.89 3cxtA1 PHE 43 HE2 0.12 -0.03 -0.29 -0.04 7.38 7.13 3cxtA1 PHE 43 HZ 0.17 0.11 -0.05 -0.04 7.32 7.50 3cxtA1 ASN 44 H 0.15 0.18 0.34 -0.55 8.53 8.66 3cxtA1 ASN 44 HA -0.16 0.32 1.09 -0.75 4.76 5.25 3cxtA1 ASN 44 HB2 0.01 0.10 0.09 -0.04 2.88 3.04 3cxtA1 ASN 44 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 3cxtA1 ASN 44 HD21 0.02 -0.14 -0.09 -0.04 7.03 6.78 3cxtA1 ASN 44 HD22 0.02 0.37 -0.09 -0.04 7.74 8.00 3cxtA1 ASP 45 H -0.02 0.58 0.39 -0.55 8.40 8.81 3cxtA1 ASP 45 HA 0.07 0.07 0.39 -0.75 4.63 4.40 3cxtA1 ASP 45 HB2 0.21 0.07 -0.23 -0.04 2.71 2.72 3cxtA1 ASP 45 HB3 0.11 -0.04 -0.01 -0.04 2.70 2.72 3cxtA1 ILE 46 H 0.06 0.13 0.18 -0.55 8.25 8.07 3cxtA1 ILE 46 HA 0.03 0.12 0.15 -0.75 4.18 3.73 3cxtA1 ILE 46 HB 0.03 0.04 -0.02 -0.04 1.89 1.91 3cxtA1 ILE 46 HG12 0.05 0.05 0.11 -0.04 1.49 1.66 3cxtA1 ILE 46 HG13 0.06 -0.15 0.18 -0.04 1.21 1.26 3cxtA1 ILE 46 HG23 0.03 0.00 0.06 -0.04 0.93 0.98 3cxtA1 ILE 46 HD13 0.05 0.02 -0.02 -0.04 0.88 0.88 3cxtA1 ASN 47 H 0.05 0.06 -0.07 -0.55 8.53 8.02 3cxtA1 ASN 47 HA 0.02 0.27 0.74 -0.75 4.76 5.04 3cxtA1 ASN 47 HB2 0.02 -0.03 0.14 -0.04 2.88 2.98 3cxtA1 ASN 47 HB3 0.03 0.16 -0.05 -0.04 2.79 2.89 3cxtA1 ASN 47 HD21 0.04 0.05 -0.01 -0.04 7.03 7.08 3cxtA1 ASN 47 HD22 0.03 0.11 -0.05 -0.04 7.74 7.79 3cxtA1 GLN 48 H 0.02 0.25 0.14 -0.55 8.47 8.33 3cxtA1 GLN 48 HA 0.01 0.11 0.39 -0.75 4.36 4.12 3cxtA1 GLN 48 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 3cxtA1 GLN 48 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3cxtA1 GLN 48 HG2 -0.00 0.08 0.01 -0.04 2.40 2.45 3cxtA1 GLN 48 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.29 3cxtA1 GLN 48 HE21 -0.04 0.09 -0.05 -0.04 6.97 6.93 3cxtA1 GLN 48 HE22 -0.00 -0.05 0.00 -0.04 7.69 7.59 3cxtA1 GLU 49 H 0.03 0.08 -0.15 -0.55 8.60 8.01 3cxtA1 GLU 49 HA 0.02 0.15 0.32 -0.75 4.29 4.03 3cxtA1 GLU 49 HB2 0.03 -0.09 0.07 -0.04 2.09 2.06 3cxtA1 GLU 49 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 3cxtA1 GLU 49 HG2 0.01 0.07 0.02 -0.04 2.34 2.39 3cxtA1 GLU 49 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 3cxtA1 LEU 50 H 0.06 0.04 -0.18 -0.55 8.37 7.75 3cxtA1 LEU 50 HA 0.11 0.11 0.46 -0.75 4.35 4.27 3cxtA1 LEU 50 HB2 0.10 -0.03 0.07 -0.04 1.64 1.73 3cxtA1 LEU 50 HB3 0.16 0.01 -0.05 -0.04 1.64 1.73 3cxtA1 LEU 50 HG 0.08 -0.03 0.03 -0.04 1.64 1.68 3cxtA1 LEU 50 HD13 0.12 -0.01 0.05 -0.04 0.93 1.04 3cxtA1 LEU 50 HD23 0.20 0.03 -0.00 -0.04 0.89 1.08 3cxtA1 VAL 51 H 0.08 0.34 -0.28 -0.55 8.24 7.83 3cxtA1 VAL 51 HA 0.30 0.02 0.37 -0.75 4.13 4.07 3cxtA1 VAL 51 HB 0.01 0.07 0.05 -0.04 2.12 2.21 3cxtA1 VAL 51 HG13 -0.12 0.02 -0.28 -0.04 0.97 0.55 3cxtA1 VAL 51 HG23 -0.07 -0.01 -0.27 -0.04 0.95 0.56 3cxtA1 ASP 52 H 0.07 0.64 -0.08 -0.55 8.40 8.48 3cxtA1 ASP 52 HA 0.07 0.04 0.34 -0.75 4.63 4.32 3cxtA1 ASP 52 HB2 0.03 0.07 0.15 -0.04 2.71 2.93 3cxtA1 ASP 52 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3cxtA1 ARG 53 H 0.07 0.47 -0.14 -0.55 8.46 8.30 3cxtA1 ARG 53 HA -0.00 0.02 0.47 -0.75 4.34 4.07 3cxtA1 ARG 53 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 3cxtA1 ARG 53 HB3 0.06 0.04 0.20 -0.04 1.80 2.07 3cxtA1 ARG 53 HG2 -0.06 0.15 -0.23 -0.04 1.67 1.50 3cxtA1 ARG 53 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 3cxtA1 ARG 53 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 3cxtA1 ARG 53 HD3 0.08 -0.07 -0.04 -0.04 3.22 3.15 3cxtA1 GLY 54 H 0.16 0.48 -0.07 -0.55 8.43 8.46 3cxtA1 GLY 54 HA2 -0.20 0.18 0.51 -0.51 4.01 3.98 3cxtA1 GLY 54 HA3 0.02 -0.04 0.35 -0.51 4.01 3.84 3cxtA1 MET 55 H 0.31 0.68 -0.10 -0.55 8.47 8.81 3cxtA1 MET 55 HA 0.36 -0.00 0.34 -0.75 4.52 4.46 3cxtA1 MET 55 HB2 0.14 0.06 0.15 -0.04 2.15 2.47 3cxtA1 MET 55 HB3 0.11 0.00 0.00 -0.04 2.03 2.11 3cxtA1 MET 55 HG2 0.38 0.02 -0.04 -0.04 2.63 2.95 3cxtA1 MET 55 HG3 0.08 -0.04 -0.07 -0.04 2.56 2.49 3cxtA1 MET 55 HE3 -0.01 0.05 0.02 -0.04 2.10 2.12 3cxtA1 ALA 56 H 0.07 0.57 -0.10 -0.55 8.40 8.39 3cxtA1 ALA 56 HA 0.04 0.02 0.54 -0.75 4.34 4.19 3cxtA1 ALA 56 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3cxtA1 ALA 57 H -0.08 0.53 -0.06 -0.55 8.40 8.25 3cxtA1 ALA 57 HA -0.09 -0.01 0.49 -0.75 4.34 3.99 3cxtA1 ALA 57 HB3 -0.56 0.00 0.13 -0.04 1.41 0.94 3cxtA1 TYR 58 H 0.06 0.70 -0.04 -0.55 8.29 8.46 3cxtA1 TYR 58 HA 0.13 0.00 0.47 -0.75 4.56 4.40 3cxtA1 TYR 58 HB2 0.06 0.08 0.16 -0.04 3.06 3.32 3cxtA1 TYR 58 HB3 0.01 0.05 -0.01 -0.04 2.98 2.99 3cxtA1 TYR 58 HD2 -0.16 -0.01 -0.22 -0.04 7.15 6.73 3cxtA1 TYR 58 HE2 -1.01 -0.05 -0.16 -0.04 6.85 5.58 3cxtA1 LYS 59 H 0.15 0.54 -0.04 -0.55 8.42 8.52 3cxtA1 LYS 59 HA 0.07 0.05 0.42 -0.75 4.32 4.11 3cxtA1 LYS 59 HB2 0.07 0.08 0.19 -0.04 1.87 2.17 3cxtA1 LYS 59 HB3 0.05 0.05 0.21 -0.04 1.79 2.06 3cxtA1 LYS 59 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 3cxtA1 LYS 59 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 3cxtA1 LYS 59 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 3cxtA1 LYS 59 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 3cxtA1 LYS 59 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3cxtA1 LYS 59 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3cxtA1 ALA 60 H 0.05 0.66 -0.06 -0.55 8.40 8.50 3cxtA1 ALA 60 HA 0.03 -0.00 0.44 -0.75 4.34 4.06 3cxtA1 ALA 60 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 3cxtA1 ALA 61 H 0.11 0.39 -0.37 -0.55 8.40 7.98 3cxtA1 ALA 61 HA 0.06 0.04 0.62 -0.75 4.34 4.30 3cxtA1 ALA 61 HB3 0.11 -0.03 0.11 -0.04 1.41 1.56 3cxtA1 GLY 62 H 0.06 0.42 -0.35 -0.55 8.43 8.02 3cxtA1 GLY 62 HA2 0.04 0.01 0.27 -0.51 4.01 3.81 3cxtA1 GLY 62 HA3 0.03 0.04 0.54 -0.51 4.01 4.12 3cxtA1 ILE 63 H 0.08 0.57 0.02 -0.55 8.25 8.37 3cxtA1 ILE 63 HA 0.03 0.19 0.73 -0.75 4.18 4.37 3cxtA1 ILE 63 HB 0.18 -0.08 0.00 -0.04 1.89 1.95 3cxtA1 ILE 63 HG12 0.03 0.06 -0.20 -0.04 1.49 1.34 3cxtA1 ILE 63 HG13 0.06 0.07 -0.49 -0.04 1.21 0.81 3cxtA1 ILE 63 HG23 -0.08 -0.01 -0.25 -0.04 0.93 0.54 3cxtA1 ILE 63 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 3cxtA1 ASN 64 H -0.00 0.24 0.07 -0.55 8.53 8.29 3cxtA1 ASN 64 HA -0.04 0.11 0.75 -0.75 4.76 4.82 3cxtA1 ASN 64 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 3cxtA1 ASN 64 HB3 -0.01 0.02 0.22 -0.04 2.79 2.97 3cxtA1 ASN 64 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 3cxtA1 ASN 64 HD22 0.03 0.00 0.05 -0.04 7.74 7.78 3cxtA1 ALA 65 H -0.06 0.22 -0.01 -0.55 8.40 8.00 3cxtA1 ALA 65 HA -0.12 0.25 0.49 -0.75 4.34 4.20 3cxtA1 ALA 65 HB3 -0.27 -0.03 -0.09 -0.04 1.41 0.98 3cxtA1 HIS 66 H 0.15 0.47 0.25 -0.55 8.41 8.74 3cxtA1 HIS 66 HA -0.06 0.11 0.87 -0.75 4.63 4.80 3cxtA1 HIS 66 HB2 0.13 -0.04 0.24 -0.04 3.26 3.56 3cxtA1 HIS 66 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 3cxtA1 HIS 66 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.84 3cxtA1 HIS 66 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 3cxtA1 GLY 67 H -0.24 0.21 0.10 -0.55 8.43 7.96 3cxtA1 GLY 67 HA2 -0.85 0.31 0.89 -0.51 4.01 3.86 3cxtA1 GLY 67 HA3 -0.59 -0.06 0.21 -0.51 4.01 3.06 3cxtA1 TYR 68 H -0.30 0.51 0.42 -0.55 8.29 8.37 3cxtA1 TYR 68 HA -0.11 0.12 0.82 -0.75 4.56 4.64 3cxtA1 TYR 68 HB2 -0.11 -0.05 -0.00 -0.04 3.06 2.85 3cxtA1 TYR 68 HB3 -0.07 0.05 -0.06 -0.04 2.98 2.86 3cxtA1 TYR 68 HD2 -0.09 0.05 -0.07 -0.04 7.15 7.00 3cxtA1 TYR 68 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 3cxtA1 VAL 69 H 0.01 0.19 0.11 -0.55 8.24 8.00 3cxtA1 VAL 69 HA 0.00 0.20 0.73 -0.75 4.13 4.31 3cxtA1 VAL 69 HB 0.01 0.04 0.12 -0.04 2.12 2.25 3cxtA1 VAL 69 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.70 3cxtA1 VAL 69 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 3cxtA1 CYS 70 H 0.02 0.55 0.15 -0.55 8.50 8.67 3cxtA1 CYS 70 HA 0.01 0.02 0.30 -0.75 4.58 4.15 3cxtA1 CYS 70 HB2 0.01 0.18 -0.22 -0.04 2.97 2.90 3cxtA1 CYS 70 HB3 -0.00 -0.07 -0.19 -0.04 2.97 2.67 3cxtA1 ASP 71 H 0.01 0.17 0.09 -0.55 8.40 8.11 3cxtA1 ASP 71 HA 0.02 0.06 0.66 -0.75 4.63 4.61 3cxtA1 ASP 71 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 3cxtA1 ASP 71 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 3cxtA1 VAL 72 H 0.01 0.16 0.11 -0.55 8.24 7.97 3cxtA1 VAL 72 HA -0.01 0.17 0.35 -0.75 4.13 3.89 3cxtA1 VAL 72 HB -0.00 0.09 0.03 -0.04 2.12 2.20 3cxtA1 VAL 72 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 3cxtA1 VAL 72 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3cxtA1 THR 73 H 0.01 -0.01 -0.31 -0.55 8.28 7.42 3cxtA1 THR 73 HA 0.03 0.22 0.52 -0.75 4.39 4.40 3cxtA1 THR 73 HB 0.03 0.04 0.05 -0.04 4.32 4.40 3cxtA1 THR 73 HG23 0.03 0.03 -0.17 -0.04 1.22 1.06 3cxtA1 ASP 74 H 0.00 0.32 -0.52 -0.55 8.40 7.65 3cxtA1 ASP 74 HA 0.01 0.13 0.78 -0.75 4.63 4.80 3cxtA1 ASP 74 HB2 0.01 0.01 0.04 -0.04 2.71 2.72 3cxtA1 ASP 74 HB3 -0.00 0.16 0.20 -0.04 2.70 3.02 3cxtA1 GLU 75 H 0.00 0.28 0.03 -0.55 8.60 8.37 3cxtA1 GLU 75 HA -0.05 0.13 0.23 -0.75 4.29 3.85 3cxtA1 GLU 75 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3cxtA1 GLU 75 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.01 3cxtA1 GLU 75 HG2 -0.04 -0.01 -0.31 -0.04 2.34 1.94 3cxtA1 GLU 75 HG3 -0.08 0.05 -0.01 -0.04 2.34 2.25 3cxtA1 ASP 76 H -0.01 0.11 -0.04 -0.55 8.40 7.91 3cxtA1 ASP 76 HA -0.02 0.12 0.49 -0.75 4.63 4.46 3cxtA1 ASP 76 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 3cxtA1 ASP 76 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 3cxtA1 GLY 77 H -0.01 0.01 -0.34 -0.55 8.43 7.54 3cxtA1 GLY 77 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 3cxtA1 GLY 77 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 3cxtA1 ILE 78 H -0.04 0.61 -0.08 -0.55 8.25 8.20 3cxtA1 ILE 78 HA -0.06 -0.01 0.41 -0.75 4.18 3.76 3cxtA1 ILE 78 HB -0.06 0.06 0.04 -0.04 1.89 1.89 3cxtA1 ILE 78 HG12 -0.03 0.13 -0.05 -0.04 1.49 1.50 3cxtA1 ILE 78 HG13 -0.04 0.07 -0.08 -0.04 1.21 1.12 3cxtA1 ILE 78 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.61 3cxtA1 ILE 78 HD13 -0.04 -0.04 -0.18 -0.04 0.88 0.57 3cxtA1 GLN 79 H -0.06 0.68 -0.04 -0.55 8.47 8.51 3cxtA1 GLN 79 HA -0.07 0.08 0.43 -0.75 4.36 4.04 3cxtA1 GLN 79 HB2 -0.04 0.02 0.18 -0.04 2.15 2.26 3cxtA1 GLN 79 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 3cxtA1 GLN 79 HG2 -0.07 0.00 0.04 -0.04 2.40 2.33 3cxtA1 GLN 79 HG3 -0.05 -0.08 -0.05 -0.04 2.39 2.17 3cxtA1 GLN 79 HE21 -0.09 0.10 -0.08 -0.04 6.97 6.85 3cxtA1 GLN 79 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.45 3cxtA1 ALA 80 H -0.04 0.50 -0.11 -0.55 8.40 8.20 3cxtA1 ALA 80 HA -0.05 0.02 0.46 -0.75 4.34 4.02 3cxtA1 ALA 80 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 3cxtA1 MET 81 H -0.08 0.54 -0.16 -0.55 8.47 8.22 3cxtA1 MET 81 HA -0.18 -0.01 0.45 -0.75 4.52 4.02 3cxtA1 MET 81 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 3cxtA1 MET 81 HB3 -0.13 0.11 0.13 -0.04 2.03 2.10 3cxtA1 MET 81 HG2 -0.45 0.02 -0.22 -0.04 2.63 1.93 3cxtA1 MET 81 HG3 -0.37 -0.04 -0.05 -0.04 2.56 2.06 3cxtA1 MET 81 HE3 -0.10 0.01 -0.13 -0.04 2.10 1.84 3cxtA1 VAL 82 H -0.12 0.65 -0.10 -0.55 8.24 8.12 3cxtA1 VAL 82 HA -0.16 -0.02 0.37 -0.75 4.13 3.56 3cxtA1 VAL 82 HB -0.09 0.12 0.16 -0.04 2.12 2.26 3cxtA1 VAL 82 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.79 3cxtA1 VAL 82 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.75 3cxtA1 ALA 83 H -0.09 0.58 -0.10 -0.55 8.40 8.25 3cxtA1 ALA 83 HA -0.06 0.02 0.47 -0.75 4.34 4.01 3cxtA1 ALA 83 HB3 -0.05 0.01 0.11 -0.04 1.41 1.45 3cxtA1 GLN 84 H -0.10 0.56 -0.14 -0.55 8.47 8.24 3cxtA1 GLN 84 HA -0.03 0.00 0.45 -0.75 4.36 4.03 3cxtA1 GLN 84 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 3cxtA1 GLN 84 HB3 -0.17 0.09 0.15 -0.04 2.02 2.05 3cxtA1 GLN 84 HG2 0.17 0.01 -0.14 -0.04 2.40 2.40 3cxtA1 GLN 84 HG3 0.06 -0.02 0.03 -0.04 2.39 2.42 3cxtA1 GLN 84 HE21 0.16 -0.05 -0.00 -0.04 6.97 7.03 3cxtA1 GLN 84 HE22 0.19 0.03 -0.03 -0.04 7.69 7.84 3cxtA1 ILE 85 H -0.25 0.65 -0.02 -0.55 8.25 8.09 3cxtA1 ILE 85 HA -0.10 -0.02 0.44 -0.75 4.18 3.74 3cxtA1 ILE 85 HB -0.19 0.10 0.15 -0.04 1.89 1.91 3cxtA1 ILE 85 HG12 -0.30 -0.03 -0.04 -0.04 1.49 1.08 3cxtA1 ILE 85 HG13 -0.84 0.01 0.01 -0.04 1.21 0.35 3cxtA1 ILE 85 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.68 3cxtA1 ILE 85 HD13 -0.32 -0.03 -0.18 -0.04 0.88 0.30 3cxtA1 GLU 86 H -0.10 0.62 -0.13 -0.55 8.60 8.45 3cxtA1 GLU 86 HA -0.06 0.16 0.32 -0.75 4.29 3.96 3cxtA1 GLU 86 HB2 -0.06 0.11 0.14 -0.04 2.09 2.25 3cxtA1 GLU 86 HB3 -0.05 -0.06 -0.06 -0.04 1.99 1.79 3cxtA1 GLU 86 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.14 3cxtA1 GLU 86 HG3 -0.07 0.12 0.06 -0.04 2.34 2.40 3cxtA1 SER 87 H -0.04 0.37 -0.21 -0.55 8.46 8.03 3cxtA1 SER 87 HA -0.02 0.10 0.60 -0.75 4.49 4.41 3cxtA1 SER 87 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 3cxtA1 SER 87 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 3cxtA1 GLU 88 H -0.02 0.48 -0.06 -0.55 8.60 8.45 3cxtA1 GLU 88 HA -0.00 0.07 0.55 -0.75 4.29 4.16 3cxtA1 GLU 88 HB2 0.05 0.07 0.07 -0.04 2.09 2.24 3cxtA1 GLU 88 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.92 3cxtA1 GLU 88 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 3cxtA1 GLU 88 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 3cxtA1 VAL 89 H -0.06 0.47 -0.01 -0.55 8.24 8.08 3cxtA1 VAL 89 HA -0.14 0.15 0.94 -0.75 4.13 4.32 3cxtA1 VAL 89 HB -0.13 0.08 0.07 -0.04 2.12 2.10 3cxtA1 VAL 89 HG13 -0.24 -0.02 -0.17 -0.04 0.97 0.50 3cxtA1 VAL 89 HG23 -0.36 -0.04 -0.16 -0.04 0.95 0.36 3cxtA1 GLY 90 H -0.07 0.54 0.24 -0.55 8.43 8.60 3cxtA1 GLY 90 HA2 -0.04 0.10 0.29 -0.51 4.01 3.85 3cxtA1 GLY 90 HA3 -0.05 0.15 0.69 -0.51 4.01 4.30 3cxtA1 ILE 91 H -0.04 0.15 0.13 -0.55 8.25 7.95 3cxtA1 ILE 91 HA -0.05 -0.00 0.51 -0.75 4.18 3.89 3cxtA1 ILE 91 HB -0.03 0.03 0.07 -0.04 1.89 1.92 3cxtA1 ILE 91 HG12 -0.03 -0.04 0.10 -0.04 1.49 1.48 3cxtA1 ILE 91 HG13 -0.03 0.07 0.04 -0.04 1.21 1.25 3cxtA1 ILE 91 HG23 -0.04 0.05 -0.22 -0.04 0.93 0.68 3cxtA1 ILE 91 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.77 3cxtA1 ILE 92 H -0.06 0.09 0.13 -0.55 8.25 7.86 3cxtA1 ILE 92 HA -0.04 0.05 0.50 -0.75 4.18 3.94 3cxtA1 ILE 92 HB -0.06 0.00 0.14 -0.04 1.89 1.93 3cxtA1 ILE 92 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.28 3cxtA1 ILE 92 HG13 -0.07 0.07 0.01 -0.04 1.21 1.18 3cxtA1 ILE 92 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.65 3cxtA1 ILE 92 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.72 3cxtA1 ASP 93 H -0.05 0.40 0.39 -0.55 8.40 8.60 3cxtA1 ASP 93 HA -0.07 0.18 0.74 -0.75 4.63 4.73 3cxtA1 ASP 93 HB2 -0.07 0.01 0.19 -0.04 2.71 2.80 3cxtA1 ASP 93 HB3 -0.11 0.04 0.07 -0.04 2.70 2.66 3cxtA1 ILE 94 H -0.04 0.26 0.17 -0.55 8.25 8.09 3cxtA1 ILE 94 HA -0.07 0.32 1.05 -0.75 4.18 4.73 3cxtA1 ILE 94 HB -0.03 -0.11 0.08 -0.04 1.89 1.78 3cxtA1 ILE 94 HG12 -0.16 0.13 -0.04 -0.04 1.49 1.37 3cxtA1 ILE 94 HG13 -0.14 -0.00 -0.65 -0.04 1.21 0.38 3cxtA1 ILE 94 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.64 3cxtA1 ILE 94 HD13 -0.21 -0.01 -0.17 -0.04 0.88 0.46 3cxtA1 LEU 95 H -0.02 0.79 0.39 -0.55 8.37 8.99 3cxtA1 LEU 95 HA 0.02 0.19 1.02 -0.75 4.35 4.82 3cxtA1 LEU 95 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 3cxtA1 LEU 95 HB3 -0.03 0.06 0.15 -0.04 1.64 1.78 3cxtA1 LEU 95 HG -0.01 -0.08 -0.40 -0.04 1.64 1.11 3cxtA1 LEU 95 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3cxtA1 LEU 95 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.59 3cxtA1 VAL 96 H 0.04 0.86 0.36 -0.55 8.24 8.96 3cxtA1 VAL 96 HA 0.03 0.32 0.97 -0.75 4.13 4.69 3cxtA1 VAL 96 HB -0.00 -0.12 0.25 -0.04 2.12 2.20 3cxtA1 VAL 96 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 3cxtA1 VAL 96 HG23 0.09 0.02 -0.16 -0.04 0.95 0.86 3cxtA1 ASN 97 H 0.01 0.59 0.14 -0.55 8.53 8.72 3cxtA1 ASN 97 HA 0.01 -0.05 0.83 -0.75 4.76 4.80 3cxtA1 ASN 97 HB2 0.00 0.04 0.24 -0.04 2.88 3.12 3cxtA1 ASN 97 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 3cxtA1 ASN 97 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 3cxtA1 ASN 97 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.66 3cxtA1 ASN 98 H 0.01 0.11 0.19 -0.55 8.53 8.29 3cxtA1 ASN 98 HA 0.00 0.19 0.86 -0.75 4.76 5.06 3cxtA1 ASN 98 HB2 -0.01 -0.01 -0.07 -0.04 2.88 2.74 3cxtA1 ASN 98 HB3 0.00 0.23 0.11 -0.04 2.79 3.09 3cxtA1 ASN 98 HD21 -0.05 -0.20 -0.01 -0.04 7.03 6.72 3cxtA1 ASN 98 HD22 -0.01 0.36 -0.15 -0.04 7.74 7.90 3cxtA1 ALA 99 H 0.02 -0.10 0.02 -0.55 8.40 7.79 3cxtA1 ALA 99 HA 0.01 0.00 0.34 -0.75 4.34 3.94 3cxtA1 ALA 99 HB3 0.02 -0.04 -0.00 -0.04 1.41 1.34 3cxtA1 GLY 100 H 0.03 0.19 0.29 -0.55 8.43 8.39 3cxtA1 GLY 100 HA2 0.04 0.06 0.27 -0.51 4.01 3.87 3cxtA1 GLY 100 HA3 0.07 0.18 0.41 -0.51 4.01 4.16 3cxtA1 ILE 101 H 0.08 0.26 0.18 -0.55 8.25 8.22 3cxtA1 ILE 101 HA 0.06 0.15 0.65 -0.75 4.18 4.28 3cxtA1 ILE 101 HB 0.04 0.05 0.10 -0.04 1.89 2.04 3cxtA1 ILE 101 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 3cxtA1 ILE 101 HG13 0.05 -0.01 -0.16 -0.04 1.21 1.06 3cxtA1 ILE 101 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3cxtA1 ILE 101 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 3cxtA1 ILE 102 H 0.02 0.27 0.19 -0.55 8.25 8.17 3cxtA1 ILE 102 HA 0.02 0.10 0.63 -0.75 4.18 4.18 3cxtA1 ILE 102 HB -0.40 0.09 -0.03 -0.04 1.89 1.51 3cxtA1 ILE 102 HG12 -0.22 0.00 -0.16 -0.04 1.49 1.07 3cxtA1 ILE 102 HG13 -0.49 -0.06 0.14 -0.04 1.21 0.76 3cxtA1 ILE 102 HG23 -0.09 -0.00 -0.03 -0.04 0.93 0.76 3cxtA1 ILE 102 HD13 -0.76 0.01 -0.03 -0.04 0.88 0.05 3cxtA1 ARG 103 H -0.01 0.21 0.17 -0.55 8.46 8.28 3cxtA1 ARG 103 HA -0.01 0.17 0.63 -0.75 4.34 4.38 3cxtA1 ARG 103 HB2 0.02 -0.07 0.03 -0.04 1.90 1.83 3cxtA1 ARG 103 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 3cxtA1 ARG 103 HG2 0.02 -0.05 -0.39 -0.04 1.67 1.21 3cxtA1 ARG 103 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 3cxtA1 ARG 103 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 3cxtA1 ARG 103 HD3 0.01 0.11 0.16 -0.04 3.22 3.46 3cxtA1 ARG 104 H -0.00 0.23 0.07 -0.55 8.46 8.21 3cxtA1 ARG 104 HA 0.01 0.33 0.87 -0.75 4.34 4.79 3cxtA1 ARG 104 HB2 -0.00 0.00 0.14 -0.04 1.90 2.00 3cxtA1 ARG 104 HB3 0.01 0.00 0.01 -0.04 1.80 1.78 3cxtA1 ARG 104 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.52 3cxtA1 ARG 104 HG3 -0.04 -0.12 -0.41 -0.04 1.67 1.06 3cxtA1 ARG 104 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 3cxtA1 ARG 104 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 3cxtA1 VAL 105 H 0.04 0.77 0.25 -0.55 8.24 8.75 3cxtA1 VAL 105 HA 0.03 0.18 0.73 -0.75 4.13 4.32 3cxtA1 VAL 105 HB 0.06 -0.08 -0.07 -0.04 2.12 1.98 3cxtA1 VAL 105 HG13 0.04 0.04 -0.18 -0.04 0.97 0.83 3cxtA1 VAL 105 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.63 3cxtA1 PRO 106 HA 0.04 -0.09 0.56 -0.51 4.44 4.45 3cxtA1 PRO 106 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 3cxtA1 PRO 106 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 3cxtA1 PRO 106 HG2 0.02 0.12 0.09 -0.04 2.03 2.22 3cxtA1 PRO 106 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 3cxtA1 PRO 106 HD2 0.03 0.14 0.18 -0.04 3.68 3.99 3cxtA1 PRO 106 HD3 0.02 0.19 0.15 -0.04 3.65 3.98 3cxtA1 MET 107 H 0.05 0.08 0.25 -0.55 8.47 8.31 3cxtA1 MET 107 HA 0.10 0.09 0.26 -0.75 4.52 4.22 3cxtA1 MET 107 HB2 0.08 -0.07 0.20 -0.04 2.15 2.32 3cxtA1 MET 107 HB3 0.04 0.03 0.15 -0.04 2.03 2.21 3cxtA1 MET 107 HG2 0.03 0.09 -0.10 -0.04 2.63 2.60 3cxtA1 MET 107 HG3 0.15 -0.07 0.05 -0.04 2.56 2.65 3cxtA1 MET 107 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 3cxtA1 ILE 108 H 0.03 0.04 -0.10 -0.55 8.25 7.67 3cxtA1 ILE 108 HA 0.01 0.14 0.37 -0.75 4.18 3.94 3cxtA1 ILE 108 HB 0.00 0.07 0.09 -0.04 1.89 2.01 3cxtA1 ILE 108 HG12 0.02 -0.14 -0.02 -0.04 1.49 1.31 3cxtA1 ILE 108 HG13 0.01 0.09 -0.31 -0.04 1.21 0.96 3cxtA1 ILE 108 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 3cxtA1 ILE 108 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 3cxtA1 GLU 109 H 0.03 0.14 -0.46 -0.55 8.60 7.76 3cxtA1 GLU 109 HA 0.02 0.14 0.71 -0.75 4.29 4.41 3cxtA1 GLU 109 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 3cxtA1 GLU 109 HB3 0.02 -0.03 0.06 -0.04 1.99 2.01 3cxtA1 GLU 109 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3cxtA1 GLU 109 HG3 0.02 -0.10 -0.08 -0.04 2.34 2.14 3cxtA1 MET 110 H 0.05 0.38 -0.26 -0.55 8.47 8.09 3cxtA1 MET 110 HA 0.06 -0.04 0.40 -0.75 4.52 4.18 3cxtA1 MET 110 HB2 0.10 0.02 -0.02 -0.04 2.15 2.22 3cxtA1 MET 110 HB3 0.13 0.06 0.07 -0.04 2.03 2.25 3cxtA1 MET 110 HG2 0.16 0.08 -0.08 -0.04 2.63 2.76 3cxtA1 MET 110 HG3 0.09 -0.04 -0.02 -0.04 2.56 2.56 3cxtA1 MET 110 HE3 0.03 -0.02 -0.23 -0.04 2.10 1.85 3cxtA1 THR 111 H 0.06 0.06 0.20 -0.55 8.28 8.05 3cxtA1 THR 111 HA 0.03 0.22 0.55 -0.75 4.39 4.44 3cxtA1 THR 111 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 3cxtA1 THR 111 HG23 0.03 0.06 0.10 -0.04 1.22 1.37 3cxtA1 ALA 112 H 0.03 0.23 0.19 -0.55 8.40 8.30 3cxtA1 ALA 112 HA 0.05 0.11 0.46 -0.75 4.34 4.21 3cxtA1 ALA 112 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3cxtA1 ALA 113 H 0.05 0.11 -0.10 -0.55 8.40 7.91 3cxtA1 ALA 113 HA 0.06 0.12 0.41 -0.75 4.34 4.17 3cxtA1 ALA 113 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 3cxtA1 GLN 114 H 0.07 0.09 -0.32 -0.55 8.47 7.77 3cxtA1 GLN 114 HA 0.05 0.08 0.35 -0.75 4.36 4.09 3cxtA1 GLN 114 HB2 0.08 0.05 0.13 -0.04 2.15 2.36 3cxtA1 GLN 114 HB3 0.06 0.02 -0.01 -0.04 2.02 2.04 3cxtA1 GLN 114 HG2 0.04 -0.06 0.02 -0.04 2.40 2.35 3cxtA1 GLN 114 HG3 0.04 0.04 0.05 -0.04 2.39 2.48 3cxtA1 GLN 114 HE21 0.03 0.04 -0.03 -0.04 6.97 6.96 3cxtA1 GLN 114 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 3cxtA1 PHE 115 H 0.21 0.56 -0.11 -0.55 8.34 8.45 3cxtA1 PHE 115 HA 0.03 -0.05 0.45 -0.75 4.62 4.30 3cxtA1 PHE 115 HB2 0.02 0.08 0.05 -0.04 3.15 3.26 3cxtA1 PHE 115 HB3 0.02 0.08 0.13 -0.04 3.06 3.25 3cxtA1 PHE 115 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 3cxtA1 PHE 115 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 3cxtA1 PHE 115 HZ 0.02 0.06 -0.05 -0.04 7.32 7.31 3cxtA1 ARG 116 H 0.24 0.60 -0.09 -0.55 8.46 8.65 3cxtA1 ARG 116 HA 0.16 0.01 0.40 -0.75 4.34 4.14 3cxtA1 ARG 116 HB2 0.09 0.10 0.16 -0.04 1.90 2.21 3cxtA1 ARG 116 HB3 0.08 -0.03 0.02 -0.04 1.80 1.82 3cxtA1 ARG 116 HG2 0.13 -0.02 0.04 -0.04 1.67 1.77 3cxtA1 ARG 116 HG3 0.15 0.07 0.09 -0.04 1.67 1.93 3cxtA1 ARG 116 HD2 0.06 -0.05 -0.11 -0.04 3.22 3.08 3cxtA1 ARG 116 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.21 3cxtA1 GLN 117 H 0.05 0.49 -0.27 -0.55 8.47 8.20 3cxtA1 GLN 117 HA 0.03 0.00 0.45 -0.75 4.36 4.08 3cxtA1 GLN 117 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 3cxtA1 GLN 117 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 3cxtA1 GLN 117 HG2 0.02 -0.04 -0.15 -0.04 2.40 2.19 3cxtA1 GLN 117 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 3cxtA1 GLN 117 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3cxtA1 GLN 117 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 3cxtA1 VAL 118 H -0.03 0.50 -0.11 -0.55 8.24 8.05 3cxtA1 VAL 118 HA -0.00 -0.00 0.47 -0.75 4.13 3.84 3cxtA1 VAL 118 HB -0.18 0.11 0.10 -0.04 2.12 2.11 3cxtA1 VAL 118 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.66 3cxtA1 VAL 118 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 3cxtA1 ILE 119 H -0.17 0.56 0.00 -0.55 8.25 8.09 3cxtA1 ILE 119 HA -0.08 0.03 0.52 -0.75 4.18 3.90 3cxtA1 ILE 119 HB 0.01 0.12 0.13 -0.04 1.89 2.11 3cxtA1 ILE 119 HG12 -0.42 0.20 0.05 -0.04 1.49 1.28 3cxtA1 ILE 119 HG13 0.10 -0.03 -0.05 -0.04 1.21 1.19 3cxtA1 ILE 119 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 3cxtA1 ILE 119 HD13 -0.18 -0.00 -0.01 -0.04 0.88 0.64 3cxtA1 ASP 120 H 0.01 0.66 -0.12 -0.55 8.40 8.40 3cxtA1 ASP 120 HA 0.03 -0.02 0.41 -0.75 4.63 4.30 3cxtA1 ASP 120 HB2 0.03 0.14 0.14 -0.04 2.71 2.98 3cxtA1 ASP 120 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 3cxtA1 ILE 121 H 0.01 0.51 -0.10 -0.55 8.25 8.13 3cxtA1 ILE 121 HA 0.02 -0.03 0.41 -0.75 4.18 3.83 3cxtA1 ILE 121 HB 0.02 0.08 0.11 -0.04 1.89 2.07 3cxtA1 ILE 121 HG12 0.03 -0.13 -0.02 -0.04 1.49 1.33 3cxtA1 ILE 121 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 3cxtA1 ILE 121 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3cxtA1 ILE 121 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 3cxtA1 ASP 122 H -0.00 0.54 -0.04 -0.55 8.40 8.35 3cxtA1 ASP 122 HA 0.00 0.20 0.58 -0.75 4.63 4.66 3cxtA1 ASP 122 HB2 -0.05 0.07 0.08 -0.04 2.71 2.76 3cxtA1 ASP 122 HB3 -0.09 0.02 0.05 -0.04 2.70 2.64 3cxtA1 LEU 123 H 0.00 0.28 -0.14 -0.55 8.37 7.96 3cxtA1 LEU 123 HA 0.00 0.23 0.90 -0.75 4.35 4.72 3cxtA1 LEU 123 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 3cxtA1 LEU 123 HB3 -0.01 0.03 0.19 -0.04 1.64 1.81 3cxtA1 LEU 123 HG 0.00 -0.02 -0.22 -0.04 1.64 1.36 3cxtA1 LEU 123 HD13 0.00 0.02 -0.15 -0.04 0.93 0.75 3cxtA1 LEU 123 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3cxtA1 ASN 124 H 0.03 0.42 0.21 -0.55 8.53 8.65 3cxtA1 ASN 124 HA 0.12 0.06 0.48 -0.75 4.76 4.67 3cxtA1 ASN 124 HB2 0.07 0.15 0.26 -0.04 2.88 3.31 3cxtA1 ASN 124 HB3 0.13 -0.04 0.08 -0.04 2.79 2.91 3cxtA1 ASN 124 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 3cxtA1 ASN 124 HD22 0.04 -0.04 0.03 -0.04 7.74 7.74 3cxtA1 ALA 125 H 0.05 0.38 -0.11 -0.55 8.40 8.17 3cxtA1 ALA 125 HA 0.04 0.03 0.36 -0.75 4.34 4.02 3cxtA1 ALA 125 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 3cxtA1 PRO 126 HA 0.00 -0.03 0.57 -0.51 4.44 4.47 3cxtA1 PRO 126 HB2 0.04 0.11 -0.06 -0.04 2.28 2.33 3cxtA1 PRO 126 HB3 0.01 -0.02 0.05 -0.04 2.02 2.03 3cxtA1 PRO 126 HG2 0.01 0.26 -0.10 -0.04 2.03 2.16 3cxtA1 PRO 126 HG3 0.01 -0.01 -0.03 -0.04 2.03 1.96 3cxtA1 PRO 126 HD2 0.04 0.07 -0.63 -0.04 3.68 3.12 3cxtA1 PRO 126 HD3 0.02 0.27 -0.20 -0.04 3.65 3.70 3cxtA1 PHE 127 H 0.19 0.39 -0.43 -0.55 8.34 7.94 3cxtA1 PHE 127 HA -0.00 0.05 0.52 -0.75 4.62 4.43 3cxtA1 PHE 127 HB2 0.01 -0.01 0.07 -0.04 3.15 3.17 3cxtA1 PHE 127 HB3 0.00 0.13 0.18 -0.04 3.06 3.34 3cxtA1 PHE 127 HD2 0.01 0.08 0.03 -0.04 7.28 7.36 3cxtA1 PHE 127 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3cxtA1 PHE 127 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 3cxtA1 ILE 128 H -0.04 0.48 0.00 -0.55 8.25 8.14 3cxtA1 ILE 128 HA -0.70 -0.01 0.34 -0.75 4.18 3.05 3cxtA1 ILE 128 HB -0.07 0.19 0.23 -0.04 1.89 2.20 3cxtA1 ILE 128 HG12 -0.05 -0.08 0.02 -0.04 1.49 1.34 3cxtA1 ILE 128 HG13 0.11 0.10 0.06 -0.04 1.21 1.44 3cxtA1 ILE 128 HG23 -0.10 -0.04 -0.19 -0.04 0.93 0.55 3cxtA1 ILE 128 HD13 0.06 -0.05 -0.08 -0.04 0.88 0.77 3cxtA1 VAL 129 H -0.11 0.59 -0.11 -0.55 8.24 8.06 3cxtA1 VAL 129 HA -0.11 0.01 0.31 -0.75 4.13 3.58 3cxtA1 VAL 129 HB -0.05 0.05 0.05 -0.04 2.12 2.13 3cxtA1 VAL 129 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 3cxtA1 VAL 129 HG23 -0.04 0.05 0.01 -0.04 0.95 0.94 3cxtA1 SER 130 H -0.10 0.52 -0.17 -0.55 8.46 8.16 3cxtA1 SER 130 HA -0.09 0.02 0.39 -0.75 4.49 4.06 3cxtA1 SER 130 HB2 -0.05 0.05 0.17 -0.04 3.95 4.08 3cxtA1 SER 130 HB3 -0.05 -0.03 -0.02 -0.04 3.93 3.79 3cxtA1 LYS 131 H -0.29 0.68 -0.10 -0.55 8.42 8.15 3cxtA1 LYS 131 HA -0.19 -0.01 0.40 -0.75 4.32 3.77 3cxtA1 LYS 131 HB2 -0.50 -0.02 0.09 -0.04 1.87 1.40 3cxtA1 LYS 131 HB3 -0.51 0.15 0.17 -0.04 1.79 1.55 3cxtA1 LYS 131 HG2 -0.18 0.00 -0.21 -0.04 1.46 1.03 3cxtA1 LYS 131 HG3 -0.12 -0.02 0.02 -0.04 1.46 1.30 3cxtA1 LYS 131 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3cxtA1 LYS 131 HD3 -0.45 -0.03 -0.03 -0.04 1.68 1.13 3cxtA1 LYS 131 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 3cxtA1 LYS 131 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3cxtA1 ALA 132 H -0.19 0.43 -0.27 -0.55 8.40 7.83 3cxtA1 ALA 132 HA -0.11 -0.00 0.36 -0.75 4.34 3.83 3cxtA1 ALA 132 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.26 3cxtA1 VAL 133 H -0.12 0.42 -0.18 -0.55 8.24 7.81 3cxtA1 VAL 133 HA -0.09 0.11 0.84 -0.75 4.13 4.23 3cxtA1 VAL 133 HB -0.07 0.03 0.03 -0.04 2.12 2.07 3cxtA1 VAL 133 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 3cxtA1 VAL 133 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.80 3cxtA1 ILE 134 H -0.15 0.43 -0.08 -0.55 8.25 7.90 3cxtA1 ILE 134 HA -0.14 0.03 0.26 -0.75 4.18 3.58 3cxtA1 ILE 134 HB -0.29 0.08 0.11 -0.04 1.89 1.74 3cxtA1 ILE 134 HG12 -0.23 -0.02 -0.07 -0.04 1.49 1.13 3cxtA1 ILE 134 HG13 -0.17 0.06 -0.02 -0.04 1.21 1.03 3cxtA1 ILE 134 HG23 -0.57 -0.02 -0.16 -0.04 0.93 0.14 3cxtA1 ILE 134 HD13 -0.39 -0.03 -0.18 -0.04 0.88 0.24 3cxtA1 PRO 135 HA -0.06 0.04 0.36 -0.51 4.44 4.27 3cxtA1 PRO 135 HB2 -0.05 0.01 0.06 -0.04 2.28 2.26 3cxtA1 PRO 135 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 3cxtA1 PRO 135 HG2 -0.07 0.03 0.05 -0.04 2.03 2.01 3cxtA1 PRO 135 HG3 -0.07 -0.02 0.06 -0.04 2.03 1.96 3cxtA1 PRO 135 HD2 -0.10 0.17 -0.29 -0.04 3.68 3.41 3cxtA1 PRO 135 HD3 -0.14 0.20 0.13 -0.04 3.65 3.79 3cxtA1 SER 136 H -0.06 0.20 -0.20 -0.55 8.46 7.85 3cxtA1 SER 136 HA -0.03 0.01 0.48 -0.75 4.49 4.19 3cxtA1 SER 136 HB2 -0.06 0.10 0.11 -0.04 3.95 4.07 3cxtA1 SER 136 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.87 3cxtA1 MET 137 H -0.06 0.40 -0.15 -0.55 8.47 8.11 3cxtA1 MET 137 HA -0.03 0.13 0.59 -0.75 4.52 4.46 3cxtA1 MET 137 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 3cxtA1 MET 137 HB3 -0.03 -0.01 -0.15 -0.04 2.03 1.80 3cxtA1 MET 137 HG2 -0.06 0.13 0.17 -0.04 2.63 2.83 3cxtA1 MET 137 HG3 -0.06 0.08 0.06 -0.04 2.56 2.60 3cxtA1 MET 137 HE3 -0.06 -0.01 -0.28 -0.04 2.10 1.71 3cxtA1 ILE 138 H -0.03 0.53 -0.07 -0.55 8.25 8.12 3cxtA1 ILE 138 HA 0.02 0.17 0.41 -0.75 4.18 4.03 3cxtA1 ILE 138 HB -0.01 0.07 0.15 -0.04 1.89 2.06 3cxtA1 ILE 138 HG12 0.05 0.04 0.00 -0.04 1.49 1.55 3cxtA1 ILE 138 HG13 -0.04 0.13 0.00 -0.04 1.21 1.26 3cxtA1 ILE 138 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 3cxtA1 ILE 138 HD13 0.06 -0.05 -0.06 -0.04 0.88 0.79 3cxtA1 LYS 139 H -0.01 0.42 -0.08 -0.55 8.42 8.19 3cxtA1 LYS 139 HA 0.00 0.02 0.46 -0.75 4.32 4.05 3cxtA1 LYS 139 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 3cxtA1 LYS 139 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 3cxtA1 LYS 139 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 3cxtA1 LYS 139 HG3 -0.01 0.22 0.07 -0.04 1.46 1.69 3cxtA1 LYS 139 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3cxtA1 LYS 139 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3cxtA1 LYS 139 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 3cxtA1 LYS 139 HE3 -0.02 0.04 -0.13 -0.04 2.99 2.84 3cxtA1 LYS 140 H -0.01 0.52 -0.17 -0.55 8.42 8.21 3cxtA1 LYS 140 HA -0.00 -0.04 0.58 -0.75 4.32 4.11 3cxtA1 LYS 140 HB2 -0.01 -0.10 0.15 -0.04 1.87 1.87 3cxtA1 LYS 140 HB3 -0.00 0.20 0.24 -0.04 1.79 2.18 3cxtA1 LYS 140 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 3cxtA1 LYS 140 HG3 0.02 0.01 -0.01 -0.04 1.46 1.45 3cxtA1 LYS 140 HD2 -0.00 -0.01 0.14 -0.04 1.69 1.77 3cxtA1 LYS 140 HD3 -0.01 -0.08 0.07 -0.04 1.68 1.62 3cxtA1 LYS 140 HE2 -0.00 0.03 0.04 -0.04 2.99 3.02 3cxtA1 LYS 140 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.94 3cxtA1 GLY 141 H 0.02 0.32 -0.46 -0.55 8.43 7.76 3cxtA1 GLY 141 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 3cxtA1 GLY 141 HA3 0.02 -0.01 0.59 -0.51 4.01 4.09 3cxtA1 HIS 142 H 0.07 0.36 -0.06 -0.55 8.41 8.24 3cxtA1 HIS 142 HA -0.01 0.28 0.57 -0.75 4.63 4.72 3cxtA1 HIS 142 HB2 -0.02 0.07 -0.18 -0.04 3.26 3.10 3cxtA1 HIS 142 HB3 -0.03 -0.08 -0.03 -0.04 3.20 3.02 3cxtA1 HIS 142 HD2 -0.01 0.39 0.30 -0.04 6.97 7.60 3cxtA1 HIS 142 HE1 -0.05 -0.09 -0.09 -0.04 7.75 7.48 3cxtA1 GLY 143 H 0.12 0.61 0.41 -0.55 8.43 9.02 3cxtA1 GLY 143 HA2 -0.13 0.29 0.62 -0.51 4.01 4.27 3cxtA1 GLY 143 HA3 -0.05 -0.11 0.39 -0.51 4.01 3.72 3cxtA1 LYS 144 H -0.13 0.60 0.38 -0.55 8.42 8.72 3cxtA1 LYS 144 HA -0.07 0.29 0.87 -0.75 4.32 4.66 3cxtA1 LYS 144 HB2 -0.11 -0.14 0.17 -0.04 1.87 1.75 3cxtA1 LYS 144 HB3 -0.08 0.01 0.03 -0.04 1.79 1.71 3cxtA1 LYS 144 HG2 -0.33 -0.05 -0.26 -0.04 1.46 0.78 3cxtA1 LYS 144 HG3 -0.19 0.11 -0.07 -0.04 1.46 1.27 3cxtA1 LYS 144 HD2 -0.09 0.09 0.11 -0.04 1.69 1.76 3cxtA1 LYS 144 HD3 -0.12 0.03 0.09 -0.04 1.68 1.64 3cxtA1 LYS 144 HE2 -0.15 -0.10 -0.27 -0.04 2.99 2.43 3cxtA1 LYS 144 HE3 -0.13 0.00 -0.57 -0.04 2.99 2.25 3cxtA1 ILE 145 H -0.02 0.64 0.28 -0.55 8.25 8.59 3cxtA1 ILE 145 HA -0.01 0.21 0.97 -0.75 4.18 4.59 3cxtA1 ILE 145 HB -0.01 -0.05 0.10 -0.04 1.89 1.90 3cxtA1 ILE 145 HG12 -0.04 0.00 -0.05 -0.04 1.49 1.36 3cxtA1 ILE 145 HG13 -0.04 0.01 -0.47 -0.04 1.21 0.67 3cxtA1 ILE 145 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 3cxtA1 ILE 145 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 3cxtA1 ILE 146 H 0.02 0.77 0.36 -0.55 8.25 8.85 3cxtA1 ILE 146 HA 0.01 0.28 0.94 -0.75 4.18 4.65 3cxtA1 ILE 146 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 3cxtA1 ILE 146 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.36 3cxtA1 ILE 146 HG13 0.02 0.07 -0.22 -0.04 1.21 1.05 3cxtA1 ILE 146 HG23 0.04 -0.03 -0.27 -0.04 0.93 0.63 3cxtA1 ILE 146 HD13 0.07 0.02 -0.32 -0.04 0.88 0.60 3cxtA1 ASN 147 H -0.01 0.75 0.37 -0.55 8.53 9.10 3cxtA1 ASN 147 HA -0.00 0.09 1.04 -0.75 4.76 5.14 3cxtA1 ASN 147 HB2 -0.02 0.00 0.08 -0.04 2.88 2.91 3cxtA1 ASN 147 HB3 -0.01 0.05 -0.05 -0.04 2.79 2.74 3cxtA1 ASN 147 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.84 3cxtA1 ASN 147 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.60 3cxtA1 ILE 148 H -0.00 0.61 0.23 -0.55 8.25 8.53 3cxtA1 ILE 148 HA -0.01 0.05 0.78 -0.75 4.18 4.24 3cxtA1 ILE 148 HB 0.01 0.07 0.30 -0.04 1.89 2.23 3cxtA1 ILE 148 HG12 -0.00 0.08 -0.15 -0.04 1.49 1.38 3cxtA1 ILE 148 HG13 -0.00 -0.12 -0.01 -0.04 1.21 1.04 3cxtA1 ILE 148 HG23 0.02 0.01 -0.01 -0.04 0.93 0.92 3cxtA1 ILE 148 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 3cxtA1 CYS 149 H -0.04 0.55 0.32 -0.55 8.50 8.78 3cxtA1 CYS 149 HA -0.05 0.14 0.68 -0.75 4.58 4.60 3cxtA1 CYS 149 HB2 -0.09 -0.01 0.01 -0.04 2.97 2.83 3cxtA1 CYS 149 HB3 -0.02 -0.08 0.19 -0.04 2.97 3.02 3cxtA1 SER 150 H 0.06 0.32 0.21 -0.55 8.46 8.51 3cxtA1 SER 150 HA 0.09 0.23 0.58 -0.75 4.49 4.63 3cxtA1 SER 150 HB2 0.07 0.28 -0.20 -0.04 3.95 4.06 3cxtA1 SER 150 HB3 -0.02 -0.09 -0.18 -0.04 3.93 3.60 3cxtA1 MET 151 H 0.04 0.37 0.15 -0.55 8.47 8.48 3cxtA1 MET 151 HA 0.00 0.14 0.74 -0.75 4.52 4.65 3cxtA1 MET 151 HB2 -0.13 0.02 0.09 -0.04 2.15 2.10 3cxtA1 MET 151 HB3 -0.11 0.04 0.03 -0.04 2.03 1.95 3cxtA1 MET 151 HG2 -0.13 -0.01 0.01 -0.04 2.63 2.46 3cxtA1 MET 151 HG3 -0.03 0.18 -0.03 -0.04 2.56 2.64 3cxtA1 MET 151 HE3 -0.76 0.04 -0.09 -0.04 2.10 1.24 3cxtA1 MET 152 H 0.09 0.08 -0.19 -0.55 8.47 7.90 3cxtA1 MET 152 HA 0.04 0.47 0.60 -0.75 4.52 4.87 3cxtA1 MET 152 HB2 0.18 -0.03 -0.02 -0.04 2.15 2.24 3cxtA1 MET 152 HB3 0.05 -0.03 -0.00 -0.04 2.03 2.01 3cxtA1 MET 152 HG2 0.36 -0.05 -0.02 -0.04 2.63 2.88 3cxtA1 MET 152 HG3 0.15 -0.01 0.06 -0.04 2.56 2.72 3cxtA1 MET 152 HE3 0.13 -0.01 -0.03 -0.04 2.10 2.14 3cxtA1 SER 153 H 0.04 0.27 -0.56 -0.55 8.46 7.67 3cxtA1 SER 153 HA -0.01 0.05 0.28 -0.75 4.49 4.06 3cxtA1 SER 153 HB2 0.16 0.15 0.04 -0.04 3.95 4.26 3cxtA1 SER 153 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 3cxtA1 GLU 154 H 0.00 0.22 -0.35 -0.55 8.60 7.92 3cxtA1 GLU 154 HA -0.01 0.19 0.87 -0.75 4.29 4.58 3cxtA1 GLU 154 HB2 -0.13 0.09 0.08 -0.04 2.09 2.09 3cxtA1 GLU 154 HB3 -0.11 -0.01 -0.00 -0.04 1.99 1.82 3cxtA1 GLU 154 HG2 -0.02 -0.07 -0.21 -0.04 2.34 2.01 3cxtA1 GLU 154 HG3 -0.47 -0.04 -0.03 -0.04 2.34 1.75 3cxtA1 LEU 155 H -0.01 0.28 0.26 -0.55 8.37 8.35 3cxtA1 LEU 155 HA -0.00 0.15 0.89 -0.75 4.35 4.63 3cxtA1 LEU 155 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3cxtA1 LEU 155 HB3 0.00 0.05 0.01 -0.04 1.64 1.65 3cxtA1 LEU 155 HG -0.07 -0.05 -0.31 -0.04 1.64 1.17 3cxtA1 LEU 155 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 3cxtA1 LEU 155 HD23 -0.03 0.04 0.00 -0.04 0.89 0.86 3cxtA1 GLY 156 H 0.02 0.13 0.12 -0.55 8.43 8.15 3cxtA1 GLY 156 HA2 0.05 0.12 0.61 -0.51 4.01 4.28 3cxtA1 GLY 156 HA3 0.04 -0.00 0.27 -0.51 4.01 3.81 3cxtA1 ARG 157 H 0.07 0.21 0.12 -0.55 8.46 8.30 3cxtA1 ARG 157 HA 0.06 0.10 0.40 -0.75 4.34 4.15 3cxtA1 ARG 157 HB2 0.08 0.09 -0.27 -0.04 1.90 1.76 3cxtA1 ARG 157 HB3 0.08 -0.03 -0.07 -0.04 1.80 1.74 3cxtA1 ARG 157 HG2 0.07 -0.02 0.07 -0.04 1.67 1.74 3cxtA1 ARG 157 HG3 0.08 0.06 0.12 -0.04 1.67 1.89 3cxtA1 ARG 157 HD2 0.14 0.01 -0.01 -0.04 3.22 3.31 3cxtA1 ARG 157 HD3 0.14 0.02 -0.05 -0.04 3.22 3.28 3cxtA1 GLU 158 H 0.04 0.19 0.12 -0.55 8.60 8.40 3cxtA1 GLU 158 HA 0.04 -0.01 0.47 -0.75 4.29 4.03 3cxtA1 GLU 158 HB2 0.03 0.05 -0.05 -0.04 2.09 2.08 3cxtA1 GLU 158 HB3 0.03 -0.03 0.08 -0.04 1.99 2.04 3cxtA1 GLU 158 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 3cxtA1 GLU 158 HG3 0.03 0.01 0.10 -0.04 2.34 2.43 3cxtA1 THR 159 H 0.05 0.05 0.19 -0.55 8.28 8.02 3cxtA1 THR 159 HA 0.05 0.03 0.00 -0.75 4.39 3.72 3cxtA1 THR 159 HB 0.03 -0.12 -0.10 -0.04 4.32 4.09 3cxtA1 THR 159 HG23 0.03 -0.00 -0.36 -0.04 1.22 0.85 3cxtA1 VAL 160 H 0.07 0.45 -0.49 -0.55 8.24 7.72 3cxtA1 VAL 160 HA 0.06 0.30 1.10 -0.75 4.13 4.84 3cxtA1 VAL 160 HB 0.14 -0.10 0.22 -0.04 2.12 2.33 3cxtA1 VAL 160 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.88 3cxtA1 VAL 160 HG23 0.10 0.05 -0.03 -0.04 0.95 1.02 3cxtA1 SER 161 H 0.09 0.11 -0.16 -0.55 8.46 7.96 3cxtA1 SER 161 HA 0.11 0.11 0.41 -0.75 4.49 4.37 3cxtA1 SER 161 HB2 0.21 0.09 0.03 -0.04 3.95 4.24 3cxtA1 SER 161 HB3 0.12 -0.04 0.14 -0.04 3.93 4.11 3cxtA1 ALA 162 H 0.05 0.14 -0.05 -0.55 8.40 8.00 3cxtA1 ALA 162 HA -0.79 0.10 0.51 -0.75 4.34 3.41 3cxtA1 ALA 162 HB3 -0.41 0.02 0.08 -0.04 1.41 1.05 3cxtA1 TYR 163 H 0.09 0.08 -0.18 -0.55 8.29 7.73 3cxtA1 TYR 163 HA -0.07 0.09 0.46 -0.75 4.56 4.28 3cxtA1 TYR 163 HB2 -0.02 -0.10 0.19 -0.04 3.06 3.09 3cxtA1 TYR 163 HB3 -0.01 0.10 0.19 -0.04 2.98 3.22 3cxtA1 TYR 163 HD2 0.00 0.06 0.04 -0.04 7.15 7.21 3cxtA1 TYR 163 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 3cxtA1 ALA 164 H 0.13 0.65 0.01 -0.55 8.40 8.64 3cxtA1 ALA 164 HA -0.04 0.07 0.40 -0.75 4.34 4.02 3cxtA1 ALA 164 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 3cxtA1 ALA 165 H 0.00 0.47 -0.16 -0.55 8.40 8.16 3cxtA1 ALA 165 HA 0.02 0.05 0.42 -0.75 4.34 4.09 3cxtA1 ALA 165 HB3 0.08 0.00 0.11 -0.04 1.41 1.55 3cxtA1 ALA 166 H -0.13 0.57 -0.08 -0.55 8.40 8.21 3cxtA1 ALA 166 HA -0.07 -0.02 0.52 -0.75 4.34 4.01 3cxtA1 ALA 166 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.21 3cxtA1 LYS 167 H -0.22 0.55 -0.17 -0.55 8.42 8.02 3cxtA1 LYS 167 HA -0.14 0.10 0.49 -0.75 4.32 4.02 3cxtA1 LYS 167 HB2 -0.24 0.11 -0.16 -0.04 1.87 1.53 3cxtA1 LYS 167 HB3 -0.15 -0.15 -0.16 -0.04 1.79 1.30 3cxtA1 LYS 167 HG2 -0.74 0.08 -0.01 -0.04 1.46 0.75 3cxtA1 LYS 167 HG3 -0.82 -0.13 -0.15 -0.04 1.46 0.31 3cxtA1 LYS 167 HD2 -0.15 -0.14 -0.10 -0.04 1.69 1.25 3cxtA1 LYS 167 HD3 -0.19 0.06 0.00 -0.04 1.68 1.51 3cxtA1 LYS 167 HE2 -0.37 -0.10 -0.01 -0.04 2.99 2.47 3cxtA1 LYS 167 HE3 -0.10 -0.04 -0.08 -0.04 2.99 2.73 3cxtA1 GLY 168 H -0.06 0.72 -0.05 -0.55 8.43 8.49 3cxtA1 GLY 168 HA2 -0.01 0.13 0.71 -0.51 4.01 4.33 3cxtA1 GLY 168 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 3cxtA1 GLY 169 H -0.03 0.60 -0.10 -0.55 8.43 8.37 3cxtA1 GLY 169 HA2 -0.01 -0.00 0.53 -0.51 4.01 4.02 3cxtA1 GLY 169 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 3cxtA1 LEU 170 H -0.04 0.45 -0.17 -0.55 8.37 8.07 3cxtA1 LEU 170 HA -0.01 -0.01 0.39 -0.75 4.35 3.97 3cxtA1 LEU 170 HB2 -0.04 0.19 0.20 -0.04 1.64 1.95 3cxtA1 LEU 170 HB3 -0.05 0.02 0.17 -0.04 1.64 1.74 3cxtA1 LEU 170 HG -0.02 -0.08 -0.17 -0.04 1.64 1.32 3cxtA1 LEU 170 HD13 0.00 -0.03 0.03 -0.04 0.93 0.90 3cxtA1 LEU 170 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.80 3cxtA1 LYS 171 H -0.02 0.54 -0.19 -0.55 8.42 8.19 3cxtA1 LYS 171 HA -0.02 -0.03 0.44 -0.75 4.32 3.95 3cxtA1 LYS 171 HB2 0.00 -0.02 0.19 -0.04 1.87 2.00 3cxtA1 LYS 171 HB3 0.00 0.26 0.23 -0.04 1.79 2.24 3cxtA1 LYS 171 HG2 0.00 -0.01 -0.23 -0.04 1.46 1.18 3cxtA1 LYS 171 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.33 3cxtA1 LYS 171 HD2 0.08 -0.06 -0.00 -0.04 1.69 1.67 3cxtA1 LYS 171 HD3 0.03 0.13 0.09 -0.04 1.68 1.88 3cxtA1 LYS 171 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3cxtA1 LYS 171 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 3cxtA1 MET 172 H -0.00 0.41 -0.23 -0.55 8.47 8.11 3cxtA1 MET 172 HA 0.00 0.04 0.50 -0.75 4.52 4.32 3cxtA1 MET 172 HB2 -0.00 0.07 0.16 -0.04 2.15 2.34 3cxtA1 MET 172 HB3 0.00 -0.05 0.03 -0.04 2.03 1.97 3cxtA1 MET 172 HG2 0.00 0.08 0.03 -0.04 2.63 2.71 3cxtA1 MET 172 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 3cxtA1 MET 172 HE3 0.00 -0.02 0.04 -0.04 2.10 2.08 3cxtA1 LEU 173 H 0.00 0.69 -0.08 -0.55 8.37 8.44 3cxtA1 LEU 173 HA 0.03 -0.03 0.44 -0.75 4.35 4.03 3cxtA1 LEU 173 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 3cxtA1 LEU 173 HB3 0.02 0.11 0.12 -0.04 1.64 1.85 3cxtA1 LEU 173 HG 0.07 -0.00 -0.20 -0.04 1.64 1.46 3cxtA1 LEU 173 HD13 0.10 -0.02 0.02 -0.04 0.93 0.98 3cxtA1 LEU 173 HD23 0.10 0.00 -0.13 -0.04 0.89 0.82 3cxtA1 THR 174 H 0.01 0.63 -0.23 -0.55 8.28 8.13 3cxtA1 THR 174 HA 0.02 -0.02 0.33 -0.75 4.39 3.97 3cxtA1 THR 174 HB -0.01 0.20 0.06 -0.04 4.32 4.53 3cxtA1 THR 174 HG23 -0.01 -0.03 -0.44 -0.04 1.22 0.70 3cxtA1 LYS 175 H 0.00 0.44 -0.11 -0.55 8.42 8.20 3cxtA1 LYS 175 HA 0.01 0.00 0.51 -0.75 4.32 4.09 3cxtA1 LYS 175 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 3cxtA1 LYS 175 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 3cxtA1 LYS 175 HG2 -0.00 0.22 0.12 -0.04 1.46 1.76 3cxtA1 LYS 175 HG3 -0.00 0.15 0.07 -0.04 1.46 1.64 3cxtA1 LYS 175 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 3cxtA1 LYS 175 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 3cxtA1 LYS 175 HE2 -0.00 0.12 0.10 -0.04 2.99 3.16 3cxtA1 LYS 175 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3cxtA1 ASN 176 H 0.02 0.69 -0.12 -0.55 8.53 8.57 3cxtA1 ASN 176 HA 0.00 0.03 0.67 -0.75 4.76 4.71 3cxtA1 ASN 176 HB2 0.01 0.11 0.12 -0.04 2.88 3.09 3cxtA1 ASN 176 HB3 0.04 0.02 0.07 -0.04 2.79 2.88 3cxtA1 ASN 176 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.94 3cxtA1 ASN 176 HD22 0.04 0.02 -0.17 -0.04 7.74 7.59 3cxtA1 ILE 177 H 0.06 0.72 0.00 -0.55 8.25 8.49 3cxtA1 ILE 177 HA 0.22 -0.02 0.44 -0.75 4.18 4.07 3cxtA1 ILE 177 HB 0.07 0.10 0.13 -0.04 1.89 2.15 3cxtA1 ILE 177 HG12 0.16 -0.05 -0.01 -0.04 1.49 1.54 3cxtA1 ILE 177 HG13 0.11 0.08 0.06 -0.04 1.21 1.43 3cxtA1 ILE 177 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.84 3cxtA1 ILE 177 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.77 3cxtA1 ALA 178 H 0.04 0.60 -0.07 -0.55 8.40 8.43 3cxtA1 ALA 178 HA 0.04 0.04 0.50 -0.75 4.34 4.16 3cxtA1 ALA 178 HB3 0.00 0.07 0.16 -0.04 1.41 1.60 3cxtA1 SER 179 H 0.00 0.47 -0.17 -0.55 8.46 8.21 3cxtA1 SER 179 HA -0.03 0.01 0.40 -0.75 4.49 4.12 3cxtA1 SER 179 HB2 -0.03 0.10 0.22 -0.04 3.95 4.20 3cxtA1 SER 179 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.82 3cxtA1 GLU 180 H -0.06 0.54 -0.09 -0.55 8.60 8.45 3cxtA1 GLU 180 HA -0.22 0.06 0.49 -0.75 4.29 3.87 3cxtA1 GLU 180 HB2 -0.15 -0.02 0.07 -0.04 2.09 1.95 3cxtA1 GLU 180 HB3 -0.30 0.03 0.07 -0.04 1.99 1.75 3cxtA1 GLU 180 HG2 -1.28 0.00 -0.10 -0.04 2.34 0.92 3cxtA1 GLU 180 HG3 -0.37 -0.02 0.08 -0.04 2.34 1.99 3cxtA1 TYR 181 H 0.00 0.69 -0.01 -0.55 8.29 8.42 3cxtA1 TYR 181 HA 0.01 0.12 0.91 -0.75 4.56 4.85 3cxtA1 TYR 181 HB2 0.01 0.12 0.01 -0.04 3.06 3.15 3cxtA1 TYR 181 HB3 0.01 -0.04 0.06 -0.04 2.98 2.97 3cxtA1 TYR 181 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 3cxtA1 TYR 181 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.74 3cxtA1 GLY 182 H 0.01 0.39 -0.05 -0.55 8.43 8.24 3cxtA1 GLY 182 HA2 0.04 0.33 0.54 -0.51 4.01 4.41 3cxtA1 GLY 182 HA3 0.00 0.12 0.40 -0.51 4.01 4.02 3cxtA1 GLU 183 H -0.00 0.14 -0.31 -0.55 8.60 7.87 3cxtA1 GLU 183 HA 0.02 0.09 0.43 -0.75 4.29 4.08 3cxtA1 GLU 183 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 3cxtA1 GLU 183 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 3cxtA1 GLU 183 HG2 0.01 0.02 -0.08 -0.04 2.34 2.26 3cxtA1 GLU 183 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 3cxtA1 ALA 184 H 0.07 0.20 -0.39 -0.55 8.40 7.74 3cxtA1 ALA 184 HA 0.05 0.13 0.64 -0.75 4.34 4.40 3cxtA1 ALA 184 HB3 0.11 -0.00 0.09 -0.04 1.41 1.57 3cxtA1 ASN 185 H 0.05 0.34 -0.61 -0.55 8.53 7.76 3cxtA1 ASN 185 HA 0.05 0.08 0.27 -0.75 4.76 4.40 3cxtA1 ASN 185 HB2 0.00 -0.06 -0.15 -0.04 2.88 2.63 3cxtA1 ASN 185 HB3 0.04 0.18 0.05 -0.04 2.79 3.02 3cxtA1 ASN 185 HD21 -0.64 -0.13 0.14 -0.04 7.03 6.36 3cxtA1 ASN 185 HD22 -0.13 0.68 0.40 -0.04 7.74 8.65 3cxtA1 ILE 186 H 0.09 0.29 -0.23 -0.55 8.25 7.85 3cxtA1 ILE 186 HA 0.07 0.31 0.78 -0.75 4.18 4.59 3cxtA1 ILE 186 HB 0.11 -0.02 -0.13 -0.04 1.89 1.81 3cxtA1 ILE 186 HG12 0.00 -0.03 -0.13 -0.04 1.49 1.29 3cxtA1 ILE 186 HG13 0.06 0.14 -0.49 -0.04 1.21 0.87 3cxtA1 ILE 186 HG23 0.01 -0.05 -0.40 -0.04 0.93 0.45 3cxtA1 ILE 186 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 3cxtA1 GLN 187 H 0.04 0.65 0.17 -0.55 8.47 8.79 3cxtA1 GLN 187 HA 0.02 0.07 0.96 -0.75 4.36 4.64 3cxtA1 GLN 187 HB2 0.00 0.03 0.23 -0.04 2.15 2.37 3cxtA1 GLN 187 HB3 -0.01 0.11 0.15 -0.04 2.02 2.22 3cxtA1 GLN 187 HG2 0.02 0.14 0.00 -0.04 2.40 2.52 3cxtA1 GLN 187 HG3 0.02 -0.08 -0.07 -0.04 2.39 2.22 3cxtA1 GLN 187 HE21 0.11 0.01 -0.10 -0.04 6.97 6.95 3cxtA1 GLN 187 HE22 0.07 -0.02 -0.24 -0.04 7.69 7.46 3cxtA1 CYS 188 H 0.02 0.15 0.12 -0.55 8.50 8.24 3cxtA1 CYS 188 HA 0.00 0.37 1.16 -0.75 4.58 5.36 3cxtA1 CYS 188 HB2 0.03 -0.01 -0.10 -0.04 2.97 2.85 3cxtA1 CYS 188 HB3 0.03 -0.07 0.14 -0.04 2.97 3.04 3cxtA1 ASN 189 H 0.00 0.64 0.40 -0.55 8.53 9.03 3cxtA1 ASN 189 HA 0.01 0.01 0.85 -0.75 4.76 4.88 3cxtA1 ASN 189 HB2 0.01 0.05 -0.02 -0.04 2.88 2.88 3cxtA1 ASN 189 HB3 0.05 0.09 0.14 -0.04 2.79 3.03 3cxtA1 ASN 189 HD21 -0.03 0.62 -0.17 -0.04 7.03 7.41 3cxtA1 ASN 189 HD22 -0.04 0.09 -0.16 -0.04 7.74 7.59 3cxtA1 GLY 190 H -0.04 0.74 0.42 -0.55 8.43 9.00 3cxtA1 GLY 190 HA2 -0.04 0.22 1.02 -0.51 4.01 4.70 3cxtA1 GLY 190 HA3 -0.10 -0.03 0.35 -0.51 4.01 3.71 3cxtA1 ILE 191 H -0.04 0.47 0.16 -0.55 8.25 8.30 3cxtA1 ILE 191 HA -0.06 0.30 0.76 -0.75 4.18 4.42 3cxtA1 ILE 191 HB -0.00 -0.03 0.05 -0.04 1.89 1.87 3cxtA1 ILE 191 HG12 0.03 0.01 -0.28 -0.04 1.49 1.22 3cxtA1 ILE 191 HG13 0.05 -0.01 -0.13 -0.04 1.21 1.08 3cxtA1 ILE 191 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 3cxtA1 ILE 191 HD13 0.08 0.04 -0.25 -0.04 0.88 0.72 3cxtA1 GLY 192 H -0.22 0.76 -0.02 -0.55 8.43 8.41 3cxtA1 GLY 192 HA2 -0.03 0.17 0.72 -0.51 4.01 4.36 3cxtA1 GLY 192 HA3 -0.25 -0.00 0.12 -0.51 4.01 3.37 3cxtA1 PRO 193 HA 0.07 0.12 0.38 -0.51 4.44 4.50 3cxtA1 PRO 193 HB2 0.07 0.07 -0.06 -0.04 2.28 2.32 3cxtA1 PRO 193 HB3 0.07 -0.02 -0.04 -0.04 2.02 1.99 3cxtA1 PRO 193 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 3cxtA1 PRO 193 HG3 0.04 0.02 -0.08 -0.04 2.03 1.97 3cxtA1 PRO 193 HD2 0.06 0.13 -0.07 -0.04 3.68 3.75 3cxtA1 PRO 193 HD3 0.01 0.40 -0.21 -0.04 3.65 3.82 3cxtA1 GLY 194 H 0.06 0.51 0.18 -0.55 8.43 8.63 3cxtA1 GLY 194 HA2 -0.08 0.07 0.56 -0.51 4.01 4.05 3cxtA1 GLY 194 HA3 -0.01 -0.05 0.46 -0.51 4.01 3.90 3cxtA1 TYR 195 H 0.05 0.18 0.13 -0.55 8.29 8.10 3cxtA1 TYR 195 HA 0.09 0.14 0.73 -0.75 4.56 4.76 3cxtA1 TYR 195 HB2 -0.27 0.02 0.19 -0.04 3.06 2.95 3cxtA1 TYR 195 HB3 -0.44 0.02 -0.03 -0.04 2.98 2.49 3cxtA1 TYR 195 HD2 -0.10 0.02 0.00 -0.04 7.15 7.04 3cxtA1 TYR 195 HE2 -0.05 0.04 -0.04 -0.04 6.85 6.75 3cxtA1 ILE 196 H 0.31 0.25 0.04 -0.55 8.25 8.31 3cxtA1 ILE 196 HA 0.30 0.20 0.62 -0.75 4.18 4.54 3cxtA1 ILE 196 HB 0.17 -0.01 -0.09 -0.04 1.89 1.92 3cxtA1 ILE 196 HG12 0.13 0.14 -0.33 -0.04 1.49 1.39 3cxtA1 ILE 196 HG13 0.11 0.00 -0.22 -0.04 1.21 1.06 3cxtA1 ILE 196 HG23 0.12 -0.02 -0.49 -0.04 0.93 0.50 3cxtA1 ILE 196 HD13 0.12 0.02 -0.42 -0.04 0.88 0.56 3cxtA1 ALA 197 H 0.32 0.76 0.15 -0.55 8.40 9.09 3cxtA1 ALA 197 HA -0.14 0.02 0.47 -0.75 4.34 3.93 3cxtA1 ALA 197 HB3 -0.14 0.01 0.09 -0.04 1.41 1.34 3cxtA1 THR 198 H -0.03 0.18 0.17 -0.55 8.28 8.06 3cxtA1 THR 198 HA 0.02 0.14 0.77 -0.75 4.39 4.57 3cxtA1 THR 198 HB 0.03 -0.11 0.04 -0.04 4.32 4.24 3cxtA1 THR 198 HG23 0.09 0.06 -0.09 -0.04 1.22 1.24 3cxtA1 PRO 199 HA -0.08 0.15 0.54 -0.51 4.44 4.53 3cxtA1 PRO 199 HB2 -0.07 -0.05 0.11 -0.04 2.28 2.22 3cxtA1 PRO 199 HB3 -0.08 0.08 0.09 -0.04 2.02 2.08 3cxtA1 PRO 199 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 3cxtA1 PRO 199 HG3 -0.05 0.10 0.10 -0.04 2.03 2.15 3cxtA1 PRO 199 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 3cxtA1 PRO 199 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 3cxtA1 GLN 200 H -0.04 0.05 -0.19 -0.55 8.47 7.74 3cxtA1 GLN 200 HA -0.07 0.12 0.24 -0.75 4.36 3.89 3cxtA1 THR 201 H -0.11 0.79 -0.46 -0.55 8.28 7.95 3cxtA1 THR 201 HA -0.12 0.12 0.39 -0.75 4.39 4.02 3cxtA1 HIS 214 HA 0.07 0.06 0.27 -0.75 4.63 4.27 3cxtA1 HIS 214 HB2 0.07 0.10 0.20 -0.04 3.26 3.58 3cxtA1 HIS 214 HB3 0.15 -0.15 0.20 -0.04 3.20 3.36 3cxtA1 HIS 214 HD2 0.03 0.06 0.03 -0.04 6.97 7.05 3cxtA1 HIS 214 HE1 0.08 0.04 0.04 -0.04 7.75 7.87 3cxtA1 PRO 215 HA 0.08 0.12 0.53 -0.51 4.44 4.66 3cxtA1 PRO 215 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 3cxtA1 PRO 215 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 3cxtA1 PRO 215 HG2 -0.12 0.05 0.09 -0.04 2.03 2.00 3cxtA1 PRO 215 HG3 -0.06 0.09 0.08 -0.04 2.03 2.11 3cxtA1 PRO 215 HD2 -0.75 0.06 0.21 -0.04 3.68 3.16 3cxtA1 PRO 215 HD3 -0.22 0.20 0.18 -0.04 3.65 3.77 3cxtA1 PHE 216 H 0.78 0.14 -0.15 -0.55 8.34 8.56 3cxtA1 PHE 216 HA 0.15 0.11 0.51 -0.75 4.62 4.64 3cxtA1 PHE 216 HB2 0.23 0.02 0.07 -0.04 3.15 3.44 3cxtA1 PHE 216 HB3 0.19 0.00 0.02 -0.04 3.06 3.22 3cxtA1 PHE 216 HD2 0.23 0.02 -0.22 -0.04 7.28 7.27 3cxtA1 PHE 216 HE2 0.22 0.00 -0.05 -0.04 7.38 7.51 3cxtA1 PHE 216 HZ 0.16 0.00 -0.04 -0.04 7.32 7.40 3cxtA1 ASP 217 H 0.50 0.11 -0.25 -0.55 8.40 8.21 3cxtA1 ASP 217 HA 0.59 0.01 0.45 -0.75 4.63 4.93 3cxtA1 ASP 217 HB2 0.33 -0.07 -0.05 -0.04 2.71 2.88 3cxtA1 ASP 217 HB3 0.28 0.34 0.13 -0.04 2.70 3.41 3cxtA1 GLN 218 H 0.18 0.54 -0.06 -0.55 8.47 8.58 3cxtA1 GLN 218 HA 0.06 0.06 0.41 -0.75 4.36 4.13 3cxtA1 GLN 218 HB2 0.08 0.06 0.09 -0.04 2.15 2.34 3cxtA1 GLN 218 HB3 0.05 -0.00 0.00 -0.04 2.02 2.03 3cxtA1 GLN 218 HG2 0.07 -0.01 -0.00 -0.04 2.40 2.41 3cxtA1 GLN 218 HG3 0.11 0.23 0.03 -0.04 2.39 2.72 3cxtA1 GLN 218 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 3cxtA1 GLN 218 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 3cxtA1 PHE 219 H 0.12 0.43 -0.27 -0.55 8.34 8.07 3cxtA1 PHE 219 HA -0.14 0.04 0.41 -0.75 4.62 4.17 3cxtA1 PHE 219 HB2 -0.15 0.06 0.14 -0.04 3.15 3.16 3cxtA1 PHE 219 HB3 -0.42 0.09 0.19 -0.04 3.06 2.88 3cxtA1 PHE 219 HD2 -0.44 0.01 -0.03 -0.04 7.28 6.79 3cxtA1 PHE 219 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 3cxtA1 PHE 219 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.19 3cxtA1 ILE 220 H -0.30 0.42 -0.23 -0.55 8.25 7.58 3cxtA1 ILE 220 HA -0.83 0.01 0.29 -0.75 4.18 2.89 3cxtA1 ILE 220 HB -0.78 0.09 0.12 -0.04 1.89 1.27 3cxtA1 ILE 220 HG12 -0.96 0.21 0.03 -0.04 1.49 0.73 3cxtA1 ILE 220 HG13 -1.67 -0.09 -0.03 -0.04 1.21 -0.62 3cxtA1 ILE 220 HG23 -1.41 -0.02 -0.21 -0.04 0.93 -0.75 3cxtA1 ILE 220 HD13 -1.49 -0.03 -0.08 -0.04 0.88 -0.77 3cxtA1 ILE 221 H -0.21 0.53 -0.12 -0.55 8.25 7.90 3cxtA1 ILE 221 HA -0.13 -0.04 0.31 -0.75 4.18 3.57 3cxtA1 ILE 221 HB -0.00 0.08 0.09 -0.04 1.89 2.01 3cxtA1 ILE 221 HG12 0.05 0.00 -0.31 -0.04 1.49 1.19 3cxtA1 ILE 221 HG13 -0.04 -0.11 -0.11 -0.04 1.21 0.91 3cxtA1 ILE 221 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 3cxtA1 ILE 221 HD13 0.20 -0.02 -0.08 -0.04 0.88 0.95 3cxtA1 ALA 222 H -0.13 0.60 -0.19 -0.55 8.40 8.13 3cxtA1 ALA 222 HA -0.02 0.05 0.48 -0.75 4.34 4.10 3cxtA1 ALA 222 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 3cxtA1 LYS 223 H -0.33 0.48 -0.10 -0.55 8.42 7.91 3cxtA1 LYS 223 HA -0.20 -0.08 0.41 -0.75 4.32 3.71 3cxtA1 LYS 223 HB2 -0.35 0.10 0.08 -0.04 1.87 1.66 3cxtA1 LYS 223 HB3 -0.17 -0.08 0.04 -0.04 1.79 1.54 3cxtA1 LYS 223 HG2 -0.50 -0.03 0.04 -0.04 1.46 0.94 3cxtA1 LYS 223 HG3 -0.87 0.23 0.12 -0.04 1.46 0.89 3cxtA1 LYS 223 HD2 -1.90 -0.07 -0.06 -0.04 1.69 -0.38 3cxtA1 LYS 223 HD3 -0.80 -0.05 -0.08 -0.04 1.68 0.71 3cxtA1 LYS 223 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 3cxtA1 LYS 223 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 3cxtA1 THR 224 H -0.06 0.37 -0.66 -0.55 8.28 7.39 3cxtA1 THR 224 HA 0.03 0.10 0.70 -0.75 4.39 4.47 3cxtA1 THR 224 HB -0.06 -0.02 0.15 -0.04 4.32 4.35 3cxtA1 THR 224 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 3cxtA1 PRO 225 HA -0.25 0.09 0.42 -0.51 4.44 4.19 3cxtA1 PRO 225 HB2 -0.12 0.09 0.17 -0.04 2.28 2.38 3cxtA1 PRO 225 HB3 -0.27 -0.01 0.09 -0.04 2.02 1.78 3cxtA1 PRO 225 HG2 -0.14 -0.02 0.11 -0.04 2.03 1.94 3cxtA1 PRO 225 HG3 -0.67 0.02 0.03 -0.04 2.03 1.37 3cxtA1 PRO 225 HD2 -0.01 -0.11 -0.10 -0.04 3.68 3.42 3cxtA1 PRO 225 HD3 0.14 0.36 -0.01 -0.04 3.65 4.10 3cxtA1 ALA 226 H -0.04 0.35 -0.05 -0.55 8.40 8.12 3cxtA1 ALA 226 HA -0.03 0.04 0.38 -0.75 4.34 3.98 3cxtA1 ALA 226 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 3cxtA1 ALA 227 H -0.03 0.33 -0.50 -0.55 8.40 7.65 3cxtA1 ALA 227 HA -0.02 0.28 0.38 -0.75 4.34 4.22 3cxtA1 ALA 227 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3cxtA1 ARG 228 H 0.01 0.19 -0.13 -0.55 8.46 7.97 3cxtA1 ARG 228 HA 0.12 0.03 0.36 -0.75 4.34 4.10 3cxtA1 ARG 228 HB2 0.14 -0.05 0.10 -0.04 1.90 2.04 3cxtA1 ARG 228 HB3 0.07 0.17 -0.06 -0.04 1.80 1.95 3cxtA1 ARG 228 HG2 0.05 0.07 -0.29 -0.04 1.67 1.46 3cxtA1 ARG 228 HG3 0.09 -0.04 -0.36 -0.04 1.67 1.32 3cxtA1 ARG 228 HD2 0.09 0.05 -0.05 -0.04 3.22 3.27 3cxtA1 ARG 228 HD3 0.06 0.01 -0.06 -0.04 3.22 3.19 3cxtA1 TRP 229 H 0.49 0.09 0.07 -0.55 7.97 8.08 3cxtA1 TRP 229 HA 0.08 0.05 0.60 -0.75 4.62 4.60 3cxtA1 TRP 229 HB2 0.05 -0.02 0.08 -0.04 3.23 3.29 3cxtA1 TRP 229 HB3 0.08 0.07 0.04 -0.04 3.23 3.37 3cxtA1 TRP 229 HD1 0.03 0.01 0.01 -0.04 7.22 7.24 3cxtA1 TRP 229 HE1 0.06 -0.01 -0.01 -0.04 10.20 10.20 3cxtA1 TRP 229 HE3 0.14 -0.01 -0.49 -0.04 7.59 7.19 3cxtA1 TRP 229 HZ2 0.36 -0.04 -0.17 -0.04 7.44 7.55 3cxtA1 TRP 229 HZ3 0.22 0.01 -0.21 -0.04 7.13 7.11 3cxtA1 TRP 229 HH2 0.40 -0.02 -0.09 -0.04 7.19 7.44 3cxtA1 GLY 230 H 0.25 0.50 0.29 -0.55 8.43 8.92 3cxtA1 GLY 230 HA2 0.14 0.10 0.66 -0.51 4.01 4.40 3cxtA1 GLY 230 HA3 0.16 -0.00 0.28 -0.51 4.01 3.93 3cxtA1 GLU 231 H 0.11 0.16 0.16 -0.55 8.60 8.48 3cxtA1 GLU 231 HA 0.11 0.21 0.64 -0.75 4.29 4.50 3cxtA1 GLU 231 HB2 0.06 -0.00 0.15 -0.04 2.09 2.25 3cxtA1 GLU 231 HB3 0.08 0.17 -0.06 -0.04 1.99 2.15 3cxtA1 GLU 231 HG2 0.07 0.03 0.03 -0.04 2.34 2.43 3cxtA1 GLU 231 HG3 0.05 -0.28 -0.07 -0.04 2.34 2.00 3cxtA1 ALA 232 H 0.07 0.28 0.08 -0.55 8.40 8.29 3cxtA1 ALA 232 HA 0.06 0.08 0.35 -0.75 4.34 4.09 3cxtA1 ALA 232 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 3cxtA1 GLU 233 H 0.05 0.07 -0.30 -0.55 8.60 7.87 3cxtA1 GLU 233 HA 0.03 0.13 0.41 -0.75 4.29 4.10 3cxtA1 GLU 233 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.04 3cxtA1 GLU 233 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 3cxtA1 GLU 233 HG2 0.03 0.08 -0.01 -0.04 2.34 2.40 3cxtA1 GLU 233 HG3 0.03 0.06 -0.00 -0.04 2.34 2.39 3cxtA1 ASP 234 H 0.05 0.24 -0.31 -0.55 8.40 7.83 3cxtA1 ASP 234 HA 0.04 0.10 0.43 -0.75 4.63 4.45 3cxtA1 ASP 234 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 3cxtA1 ASP 234 HB3 0.05 -0.01 0.05 -0.04 2.70 2.76 3cxtA1 LEU 235 H 0.05 0.38 -0.48 -0.55 8.37 7.77 3cxtA1 LEU 235 HA 0.05 0.11 0.46 -0.75 4.35 4.22 3cxtA1 LEU 235 HB2 0.03 0.13 0.02 -0.04 1.64 1.77 3cxtA1 LEU 235 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3cxtA1 LEU 235 HG 0.06 0.00 -0.04 -0.04 1.64 1.62 3cxtA1 LEU 235 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 3cxtA1 LEU 235 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 3cxtA1 MET 236 H 0.04 0.31 -0.33 -0.55 8.47 7.94 3cxtA1 MET 236 HA 0.04 0.03 0.22 -0.75 4.52 4.06 3cxtA1 MET 236 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 3cxtA1 MET 236 HB3 0.04 0.03 -0.01 -0.04 2.03 2.05 3cxtA1 MET 236 HG2 -0.00 0.12 -0.12 -0.04 2.63 2.59 3cxtA1 MET 236 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 3cxtA1 MET 236 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 3cxtA1 GLY 237 H 0.04 0.17 -0.05 -0.55 8.43 8.05 3cxtA1 GLY 237 HA2 0.05 0.07 0.40 -0.51 4.01 4.02 3cxtA1 GLY 237 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 3cxtA1 PRO 238 HA 0.21 0.05 0.42 -0.51 4.44 4.61 3cxtA1 PRO 238 HB2 0.10 0.06 -0.02 -0.04 2.28 2.38 3cxtA1 PRO 238 HB3 0.12 0.01 -0.01 -0.04 2.02 2.09 3cxtA1 PRO 238 HG2 0.06 0.06 0.04 -0.04 2.03 2.15 3cxtA1 PRO 238 HG3 0.04 -0.01 0.00 -0.04 2.03 2.03 3cxtA1 PRO 238 HD2 0.06 0.03 -0.51 -0.04 3.68 3.22 3cxtA1 PRO 238 HD3 0.04 0.03 0.01 -0.04 3.65 3.69 3cxtA1 ALA 239 H 0.13 0.56 -0.21 -0.55 8.40 8.33 3cxtA1 ALA 239 HA 0.17 -0.00 0.33 -0.75 4.34 4.08 3cxtA1 ALA 239 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 3cxtA1 VAL 240 H 0.24 0.57 -0.11 -0.55 8.24 8.38 3cxtA1 VAL 240 HA 0.06 0.03 0.35 -0.75 4.13 3.82 3cxtA1 VAL 240 HB 0.15 0.01 0.12 -0.04 2.12 2.36 3cxtA1 VAL 240 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.88 3cxtA1 VAL 240 HG23 0.20 0.00 -0.14 -0.04 0.95 0.98 3cxtA1 PHE 241 H 0.31 0.59 -0.08 -0.55 8.34 8.61 3cxtA1 PHE 241 HA 0.29 -0.02 0.35 -0.75 4.62 4.49 3cxtA1 PHE 241 HB2 0.19 -0.06 0.05 -0.04 3.15 3.29 3cxtA1 PHE 241 HB3 0.12 0.10 0.16 -0.04 3.06 3.39 3cxtA1 PHE 241 HD2 0.26 -0.01 -0.08 -0.04 7.28 7.41 3cxtA1 PHE 241 HE2 0.08 0.06 -0.11 -0.04 7.38 7.37 3cxtA1 PHE 241 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.25 3cxtA1 LEU 242 H 0.13 0.44 -0.25 -0.55 8.37 8.14 3cxtA1 LEU 242 HA -0.37 0.05 0.31 -0.75 4.35 3.58 3cxtA1 LEU 242 HB2 0.06 0.05 0.02 -0.04 1.64 1.73 3cxtA1 LEU 242 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 3cxtA1 LEU 242 HG 0.19 0.09 -0.01 -0.04 1.64 1.86 3cxtA1 LEU 242 HD13 0.08 -0.05 -0.17 -0.04 0.93 0.75 3cxtA1 LEU 242 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3cxtA1 ALA 243 H -0.03 0.35 -0.34 -0.55 8.40 7.83 3cxtA1 ALA 243 HA -0.13 0.04 0.59 -0.75 4.34 4.09 3cxtA1 ALA 243 HB3 -0.36 -0.04 0.01 -0.04 1.41 0.98 3cxtA1 SER 244 H -0.12 0.33 -0.43 -0.55 8.46 7.69 3cxtA1 SER 244 HA -0.09 0.21 0.64 -0.75 4.49 4.50 3cxtA1 SER 244 HB2 -0.02 0.12 0.10 -0.04 3.95 4.11 3cxtA1 SER 244 HB3 0.02 0.14 -0.09 -0.04 3.93 3.95 3cxtA1 ASP 245 H -0.04 0.32 0.20 -0.55 8.40 8.33 3cxtA1 ASP 245 HA 0.05 0.09 0.47 -0.75 4.63 4.50 3cxtA1 ASP 245 HB2 -0.06 0.08 0.23 -0.04 2.71 2.91 3cxtA1 ASP 245 HB3 -0.04 -0.08 0.11 -0.04 2.70 2.65 3cxtA1 ALA 246 H -0.14 0.38 -0.27 -0.55 8.40 7.82 3cxtA1 ALA 246 HA -0.07 0.02 0.45 -0.75 4.34 3.98 3cxtA1 ALA 246 HB3 -0.43 -0.03 -0.11 -0.04 1.41 0.81 3cxtA1 SER 247 H -0.16 0.51 -0.48 -0.55 8.46 7.78 3cxtA1 SER 247 HA -0.12 0.08 0.81 -0.75 4.49 4.50 3cxtA1 SER 247 HB2 -0.53 -0.13 0.11 -0.04 3.95 3.37 3cxtA1 SER 247 HB3 -1.68 -0.07 -0.21 -0.04 3.93 1.93 3cxtA1 ASN 248 H -0.00 0.39 -0.17 -0.55 8.53 8.20 3cxtA1 ASN 248 HA 0.06 0.17 0.27 -0.75 4.76 4.50 3cxtA1 ASN 248 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 3cxtA1 ASN 248 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 3cxtA1 ASN 248 HD21 -0.02 -0.03 0.08 -0.04 7.03 7.02 3cxtA1 ASN 248 HD22 -0.06 -0.06 0.08 -0.04 7.74 7.67 3cxtA1 PHE 249 H 0.16 0.03 -0.37 -0.55 8.34 7.61 3cxtA1 PHE 249 HA -0.01 0.24 0.81 -0.75 4.62 4.91 3cxtA1 PHE 249 HB2 -0.01 -0.02 -0.02 -0.04 3.15 3.06 3cxtA1 PHE 249 HB3 0.00 -0.03 0.01 -0.04 3.06 2.99 3cxtA1 PHE 249 HD2 -0.00 0.04 0.01 -0.04 7.28 7.28 3cxtA1 PHE 249 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 3cxtA1 PHE 249 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25 3cxtA1 VAL 250 H 0.00 0.62 -0.31 -0.55 8.24 8.00 3cxtA1 VAL 250 HA -0.07 0.06 0.84 -0.75 4.13 4.21 3cxtA1 VAL 250 HB -0.11 0.19 0.15 -0.04 2.12 2.32 3cxtA1 VAL 250 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.72 3cxtA1 VAL 250 HG23 0.09 -0.04 -0.06 -0.04 0.95 0.90 3cxtA1 ASN 251 H -0.06 0.25 0.06 -0.55 8.53 8.23 3cxtA1 ASN 251 HA -0.02 0.07 0.70 -0.75 4.76 4.76 3cxtA1 ASN 251 HB2 -0.11 0.09 -0.40 -0.04 2.88 2.42 3cxtA1 ASN 251 HB3 -0.10 -0.02 -0.07 -0.04 2.79 2.56 3cxtA1 ASN 251 HD21 0.00 0.24 0.25 -0.04 7.03 7.48 3cxtA1 ASN 251 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.65 3cxtA1 GLY 252 H 0.01 0.54 0.26 -0.55 8.43 8.70 3cxtA1 GLY 252 HA2 0.01 0.13 0.27 -0.51 4.01 3.91 3cxtA1 GLY 252 HA3 0.01 0.04 0.48 -0.51 4.01 4.02 3cxtA1 HIS 253 H 0.09 0.13 -0.09 -0.55 8.41 7.99 3cxtA1 HIS 253 HA -0.00 0.19 0.78 -0.75 4.63 4.84 3cxtA1 HIS 253 HB2 0.00 0.10 -0.18 -0.04 3.26 3.14 3cxtA1 HIS 253 HB3 0.00 -0.01 -0.09 -0.04 3.20 3.06 3cxtA1 HIS 253 HD2 0.05 -0.05 -0.36 -0.04 6.97 6.57 3cxtA1 HIS 253 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 3cxtA1 ILE 254 H -0.52 0.23 0.10 -0.55 8.25 7.52 3cxtA1 ILE 254 HA -0.25 0.06 0.90 -0.75 4.18 4.14 3cxtA1 ILE 254 HB -0.29 -0.00 0.11 -0.04 1.89 1.67 3cxtA1 ILE 254 HG12 -0.12 0.04 -0.02 -0.04 1.49 1.35 3cxtA1 ILE 254 HG13 -0.06 0.02 -0.01 -0.04 1.21 1.12 3cxtA1 ILE 254 HG23 -0.64 -0.02 -0.24 -0.04 0.93 -0.02 3cxtA1 ILE 254 HD13 -0.09 0.03 -0.16 -0.04 0.88 0.62 3cxtA1 LEU 255 H -0.13 0.80 0.18 -0.55 8.37 8.67 3cxtA1 LEU 255 HA 0.07 0.09 0.70 -0.75 4.35 4.45 3cxtA1 LEU 255 HB2 0.25 0.04 0.04 -0.04 1.64 1.92 3cxtA1 LEU 255 HB3 0.07 0.10 0.25 -0.04 1.64 2.01 3cxtA1 LEU 255 HG 0.10 -0.10 -0.22 -0.04 1.64 1.38 3cxtA1 LEU 255 HD13 0.16 0.00 -0.03 -0.04 0.93 1.02 3cxtA1 LEU 255 HD23 0.27 0.01 -0.04 -0.04 0.89 1.09 3cxtA1 TYR 256 H 0.07 0.25 0.10 -0.55 8.29 8.15 3cxtA1 TYR 256 HA 0.01 0.13 0.73 -0.75 4.56 4.68 3cxtA1 TYR 256 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 3cxtA1 TYR 256 HB3 -0.00 -0.11 -0.05 -0.04 2.98 2.78 3cxtA1 TYR 256 HD2 -0.03 0.10 -0.06 -0.04 7.15 7.13 3cxtA1 TYR 256 HE2 -0.05 0.10 -0.08 -0.04 6.85 6.78 3cxtA1 VAL 257 H 0.12 0.64 -0.01 -0.55 8.24 8.44 3cxtA1 VAL 257 HA 0.08 0.14 0.78 -0.75 4.13 4.37 3cxtA1 VAL 257 HB 0.06 -0.08 0.03 -0.04 2.12 2.09 3cxtA1 VAL 257 HG13 0.05 0.03 -0.10 -0.04 0.97 0.92 3cxtA1 VAL 257 HG23 0.05 0.06 -0.25 -0.04 0.95 0.77 3cxtA1 ASP 258 H 0.07 0.14 0.05 -0.55 8.40 8.11 3cxtA1 ASP 258 HA 0.05 0.14 0.92 -0.75 4.63 4.99 3cxtA1 ASP 258 HB2 -0.00 0.02 0.19 -0.04 2.71 2.88 3cxtA1 ASP 258 HB3 0.06 0.16 -0.25 -0.04 2.70 2.64 3cxtA1 GLY 259 H 0.04 0.13 0.09 -0.55 8.43 8.14 3cxtA1 GLY 259 HA2 0.02 0.12 0.32 -0.51 4.01 3.96 3cxtA1 GLY 259 HA3 0.02 0.13 0.39 -0.51 4.01 4.04 3cxtA1 GLY 260 H 0.02 -0.10 -0.40 -0.55 8.43 7.41 3cxtA1 GLY 260 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 3cxtA1 GLY 260 HA3 -0.03 0.27 0.80 -0.51 4.01 4.54 3cxtA1 ILE 261 H 0.01 0.25 -0.08 -0.55 8.25 7.88 3cxtA1 ILE 261 HA 0.06 0.38 0.45 -0.75 4.18 4.32 3cxtA1 ILE 261 HB -0.03 -0.19 0.17 -0.04 1.89 1.80 3cxtA1 ILE 261 HG12 0.04 0.19 -0.14 -0.04 1.49 1.54 3cxtA1 ILE 261 HG13 0.03 0.11 0.13 -0.04 1.21 1.45 3cxtA1 ILE 261 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.74 3cxtA1 ILE 261 HD13 0.12 -0.05 0.06 -0.04 0.88 0.97 3cxtA1 LEU 262 H -0.05 -0.04 -0.10 -0.55 8.37 7.64 3cxtA1 LEU 262 HA -0.09 0.14 0.30 -0.75 4.35 3.95 3cxtA1 LEU 262 HB2 -0.16 -0.08 0.02 -0.04 1.64 1.38 3cxtA1 LEU 262 HB3 -0.20 0.08 0.04 -0.04 1.64 1.52 3cxtA1 LEU 262 HG -0.23 -0.11 0.02 -0.04 1.64 1.27 3cxtA1 LEU 262 HD13 -1.02 0.00 -0.02 -0.04 0.93 -0.15 3cxtA1 LEU 262 HD23 -0.20 0.03 -0.00 -0.04 0.89 0.67 3cxtA1 ALA 263 H 0.01 0.14 -0.58 -0.55 8.40 7.42 3cxtA1 ALA 263 HA 0.01 0.12 0.62 -0.75 4.34 4.33 3cxtA1 ALA 263 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 3cxtA1 TYR 264 H 0.09 0.56 -0.14 -0.55 8.29 8.25 3cxtA1 TYR 264 HA -0.03 0.06 0.68 -0.75 4.56 4.51 3cxtA1 TYR 264 HB2 -0.04 0.01 0.01 -0.04 3.06 3.00 3cxtA1 TYR 264 HB3 -0.06 0.20 0.18 -0.04 2.98 3.26 3cxtA1 TYR 264 HD2 -0.05 0.13 -0.07 -0.04 7.15 7.11 3cxtA1 TYR 264 HE2 -0.05 0.17 -0.09 -0.04 6.85 6.84 3cxtA1 ILE 265 H 0.03 0.12 0.18 -0.55 8.25 8.03 3cxtA1 ILE 265 HA -0.14 0.12 0.67 -0.75 4.18 4.07 3cxtA1 ILE 265 HB -0.05 -0.01 0.13 -0.04 1.89 1.93 3cxtA1 ILE 265 HG12 -0.10 -0.01 0.05 -0.04 1.49 1.38 3cxtA1 ILE 265 HG13 -0.08 0.02 0.12 -0.04 1.21 1.23 3cxtA1 ILE 265 HG23 -0.10 0.01 0.02 -0.04 0.93 0.81 3cxtA1 ILE 265 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.81 3cxtA1 GLY 266 H -1.72 0.00 -0.17 -0.55 8.43 5.99 3cxtA1 GLY 266 HA2 -0.88 0.09 0.21 -0.51 4.01 2.92 3cxtA1 GLY 266 HA3 -0.44 0.18 0.73 -0.51 4.01 3.96 3cxtA1 LYS 267 H -0.21 0.25 -0.09 -0.55 8.42 7.82 3cxtA1 LYS 267 HA 0.05 0.05 0.73 -0.75 4.32 4.39 3cxtA1 LYS 267 HB2 0.16 0.21 0.14 -0.04 1.87 2.33 3cxtA1 LYS 267 HB3 -0.00 -0.09 0.14 -0.04 1.79 1.80 3cxtA1 LYS 267 HG2 0.03 0.01 -0.11 -0.04 1.46 1.34 3cxtA1 LYS 267 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 3cxtA1 LYS 267 HD2 0.08 0.09 0.03 -0.04 1.69 1.85 3cxtA1 LYS 267 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 3cxtA1 LYS 267 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 3cxtA1 LYS 267 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 3cxtA1 GLN 268 H -0.03 0.15 0.15 -0.55 8.47 8.19 3cxtA1 GLN 268 HA -0.04 0.15 0.49 -0.75 4.36 4.21 3cxtA1 GLN 268 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.06 3cxtA1 GLN 268 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.93 3cxtA1 GLN 268 HG2 -0.02 0.08 0.09 -0.04 2.40 2.50 3cxtA1 GLN 268 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 3cxtA1 GLN 268 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 3cxtA1 GLN 268 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.64 3cxtA1 PRO 269 HA 0.00 0.20 0.55 -0.51 4.44 4.68 3cxtA1 PRO 269 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 3cxtA1 PRO 269 HB3 0.00 0.04 0.06 -0.04 2.02 2.07 3cxtA1 PRO 269 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 3cxtA1 PRO 269 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3cxtA1 PRO 269 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 3cxtA1 PRO 269 HD3 -0.02 0.18 0.15 -0.04 3.65 3.92