============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 2 0.900 1.818 62.887-119.340 -99.200 -91.000 TRP 4 1.040 -2.759 70.177-128.944 -99.200 -91.000 TRP6 4 1.020 -4.310 69.870-130.703 -99.200 -91.000 PHE 11 1.000 -19.952 82.901-128.894 -99.200 -91.000 PHE 15 1.000 -13.737 75.923-125.081 -99.200 -91.000 PHE 21 1.000 -11.126 81.354-113.416 -99.200 -91.000 HIS 30 0.900 1.378 73.483-112.328 -99.200 -91.000 TRP 38 1.040 -6.867 76.785-134.979 -99.200 -91.000 TRP6 38 1.020 -6.019 74.986-133.702 -99.200 -91.000 PHE 43 1.000 -9.789 79.352-139.783 -99.200 -91.000 PHE 45 1.000 -11.563 83.681-146.954 -99.200 -91.000 HIS 48 0.900 -21.416 93.615-142.487 -99.200 -91.000 TYR 56 0.840 -29.476 74.043-149.260 -99.200 -91.000 HIS 74 0.900 -10.628 70.820-144.209 -99.200 -91.000 TYR 88 0.840 -21.681 68.429-133.872 -99.200 -91.000 TYR 117 0.840 -25.183 80.343-135.241 -99.200 -91.000 TRP 133 1.040 -17.809 60.854-127.762 -99.200 -91.000 TRP6 133 1.020 -17.868 59.254-126.021 -99.200 -91.000 TYR 138 0.840 -28.052 67.837-120.054 -99.200 -91.000 PHE 157 1.000 -10.442 58.816-115.296 -99.200 -91.000 PHE 164 1.000 -21.161 57.860-111.013 -99.200 -91.000 HIS 173 0.900 -17.268 62.411 -99.315 -99.200 -91.000 TYR 174 0.840 -21.044 62.911 -92.178 -99.200 -91.000 HIS 193 0.900 -12.249 51.707 -83.809 -99.200 -91.000 HIS 194 0.900 -7.457 52.529 -93.145 -99.200 -91.000 TRP 200 1.040 -20.370 54.724 -91.944 -99.200 -91.000 TRP6 200 1.020 -20.122 56.705 -93.219 -99.200 -91.000 TRP 210 1.040 -31.457 48.684-102.635 -99.200 -91.000 TRP6 210 1.020 -32.323 48.848-100.440 -99.200 -91.000 HIS 237 0.900 -34.968 50.696 -96.632 -99.200 -91.000 HIS 242 0.900 -37.601 52.601 -94.442 -99.200 -91.000 HIS 243 0.900 -40.232 59.818 -92.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uakA1 SER -1 HA -0.02 0.25 0.32 -0.75 4.49 4.28 1uakA1 SER -1 HB2 0.09 -0.02 -0.45 -0.04 3.95 3.53 1uakA1 SER -1 HB3 0.07 -0.04 -0.21 -0.04 3.93 3.72 1uakA1 HIS 0 H 0.09 0.28 0.24 -0.55 8.41 8.48 1uakA1 HIS 0 HA 0.05 0.04 0.62 -0.75 4.63 4.59 1uakA1 HIS 0 HB2 0.05 0.10 0.23 -0.04 3.26 3.59 1uakA1 HIS 0 HB3 0.05 -0.02 0.08 -0.04 3.20 3.27 1uakA1 HIS 0 HD2 0.04 0.06 0.08 -0.04 6.97 7.11 1uakA1 HIS 0 HE1 0.03 -0.08 0.03 -0.04 7.75 7.68 1uakA1 MET 1 H 0.14 0.29 0.03 -0.55 8.47 8.39 1uakA1 MET 1 HA 0.15 0.33 0.91 -0.75 4.52 5.15 1uakA1 MET 1 HB2 0.10 0.08 -0.16 -0.04 2.15 2.12 1uakA1 MET 1 HB3 0.08 -0.11 0.06 -0.04 2.03 2.03 1uakA1 MET 1 HG2 0.04 -0.15 -0.35 -0.04 2.63 2.13 1uakA1 MET 1 HG3 0.08 0.13 -0.13 -0.04 2.56 2.60 1uakA1 MET 1 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.91 1uakA1 TRP 2 H 0.29 0.80 0.31 -0.55 7.97 8.82 1uakA1 TRP 2 HA 0.03 0.12 0.99 -0.75 4.62 5.01 1uakA1 TRP 2 HB2 0.03 0.06 -0.02 -0.04 3.23 3.26 1uakA1 TRP 2 HB3 0.04 0.02 0.20 -0.04 3.23 3.44 1uakA1 TRP 2 HD1 0.04 0.02 -0.06 -0.04 7.22 7.17 1uakA1 TRP 2 HE1 0.09 -0.06 -0.13 -0.04 10.20 10.06 1uakA1 TRP 2 HE3 0.05 -0.11 -0.08 -0.04 7.59 7.41 1uakA1 TRP 2 HZ2 0.55 -0.05 -0.14 -0.04 7.44 7.76 1uakA1 TRP 2 HZ3 0.06 -0.06 -0.17 -0.04 7.13 6.92 1uakA1 TRP 2 HH2 0.18 -0.03 -0.08 -0.04 7.19 7.22 1uakA1 ILE 3 H -0.63 0.81 0.34 -0.55 8.25 8.22 1uakA1 ILE 3 HA -0.33 0.29 1.21 -0.75 4.18 4.60 1uakA1 ILE 3 HB -0.27 -0.05 0.11 -0.04 1.89 1.65 1uakA1 ILE 3 HG12 -0.07 0.06 -0.24 -0.04 1.49 1.21 1uakA1 ILE 3 HG13 -0.09 0.01 -0.48 -0.04 1.21 0.61 1uakA1 ILE 3 HG23 -0.17 -0.04 -0.21 -0.04 0.93 0.47 1uakA1 ILE 3 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 1uakA1 GLY 4 H -0.55 0.93 0.51 -0.55 8.43 8.77 1uakA1 GLY 4 HA2 -0.46 0.22 0.89 -0.51 4.01 4.15 1uakA1 GLY 4 HA3 -0.12 -0.01 0.39 -0.51 4.01 3.75 1uakA1 VAL 5 H -0.02 0.68 0.45 -0.55 8.24 8.80 1uakA1 VAL 5 HA -0.08 0.24 1.13 -0.75 4.13 4.66 1uakA1 VAL 5 HB -0.49 -0.02 0.01 -0.04 2.12 1.57 1uakA1 VAL 5 HG13 -0.71 -0.04 -0.26 -0.04 0.97 -0.09 1uakA1 VAL 5 HG23 -0.46 0.02 -0.28 -0.04 0.95 0.19 1uakA1 ILE 6 H 0.03 0.77 0.37 -0.55 8.25 8.88 1uakA1 ILE 6 HA 0.13 0.30 1.03 -0.75 4.18 4.89 1uakA1 ILE 6 HB 0.05 -0.15 0.27 -0.04 1.89 2.02 1uakA1 ILE 6 HG12 0.06 0.03 -0.21 -0.04 1.49 1.33 1uakA1 ILE 6 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.02 1uakA1 ILE 6 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1uakA1 ILE 6 HD13 0.07 0.01 -0.26 -0.04 0.88 0.66 1uakA1 SER 7 H 0.06 0.68 0.32 -0.55 8.46 8.98 1uakA1 SER 7 HA 0.07 0.17 0.74 -0.75 4.49 4.71 1uakA1 SER 7 HB2 0.23 0.13 -0.17 -0.04 3.95 4.10 1uakA1 SER 7 HB3 0.12 0.06 -0.24 -0.04 3.93 3.83 1uakA1 LEU 8 H -0.07 0.21 0.16 -0.55 8.37 8.12 1uakA1 LEU 8 HA -0.19 0.04 0.59 -0.75 4.35 4.04 1uakA1 LEU 8 HB2 -0.69 -0.01 0.08 -0.04 1.64 0.98 1uakA1 LEU 8 HB3 -0.72 0.05 0.13 -0.04 1.64 1.05 1uakA1 LEU 8 HG -0.10 0.03 0.07 -0.04 1.64 1.60 1uakA1 LEU 8 HD13 -0.08 0.01 0.02 -0.04 0.93 0.83 1uakA1 LEU 8 HD23 -0.05 0.01 0.03 -0.04 0.89 0.83 1uakA1 PHE 9 H 0.07 -0.00 -0.37 -0.55 8.34 7.48 1uakA1 PHE 9 HA 0.05 0.29 0.89 -0.75 4.62 5.10 1uakA1 PHE 9 HB2 0.04 -0.05 0.11 -0.04 3.15 3.21 1uakA1 PHE 9 HB3 0.02 -0.01 0.09 -0.04 3.06 3.13 1uakA1 PHE 9 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 1uakA1 PHE 9 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1uakA1 PHE 9 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1uakA1 PRO 10 HA 0.22 0.06 0.30 -0.51 4.44 4.51 1uakA1 PRO 10 HB2 0.04 0.05 -0.04 -0.04 2.28 2.29 1uakA1 PRO 10 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.01 1uakA1 PRO 10 HG2 0.01 0.07 -0.05 -0.04 2.03 2.02 1uakA1 PRO 10 HG3 0.02 0.11 -0.11 -0.04 2.03 2.01 1uakA1 PRO 10 HD2 0.08 0.13 0.02 -0.04 3.68 3.86 1uakA1 PRO 10 HD3 0.02 0.16 -0.60 -0.04 3.65 3.20 1uakA1 GLU 11 H 0.15 0.13 -0.32 -0.55 8.60 8.01 1uakA1 GLU 11 HA 0.09 0.13 0.34 -0.75 4.29 4.09 1uakA1 GLU 11 HB2 0.10 -0.02 -0.01 -0.04 2.09 2.12 1uakA1 GLU 11 HB3 0.06 0.04 -0.00 -0.04 1.99 2.04 1uakA1 GLU 11 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 1uakA1 GLU 11 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.31 1uakA1 MET 12 H 0.15 0.45 -0.37 -0.55 8.47 8.15 1uakA1 MET 12 HA -0.04 0.07 0.37 -0.75 4.52 4.16 1uakA1 MET 12 HB2 -0.14 0.12 0.06 -0.04 2.15 2.14 1uakA1 MET 12 HB3 -0.26 -0.04 -0.04 -0.04 2.03 1.64 1uakA1 MET 12 HG2 -0.11 0.02 0.01 -0.04 2.63 2.51 1uakA1 MET 12 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 1uakA1 MET 12 HE3 -0.15 -0.00 -0.06 -0.04 2.10 1.84 1uakA1 PHE 13 H 0.29 0.43 -0.30 -0.55 8.34 8.22 1uakA1 PHE 13 HA 0.01 0.03 0.37 -0.75 4.62 4.27 1uakA1 PHE 13 HB2 -0.02 0.21 0.05 -0.04 3.15 3.35 1uakA1 PHE 13 HB3 -0.03 0.01 0.04 -0.04 3.06 3.04 1uakA1 PHE 13 HD2 -0.01 0.09 -0.02 -0.04 7.28 7.30 1uakA1 PHE 13 HE2 0.01 -0.05 -0.18 -0.04 7.38 7.13 1uakA1 PHE 13 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 1uakA1 LYS 14 H 0.09 0.47 -0.54 -0.55 8.42 7.89 1uakA1 LYS 14 HA 0.06 0.05 0.38 -0.75 4.32 4.06 1uakA1 LYS 14 HB2 0.10 0.11 0.05 -0.04 1.87 2.09 1uakA1 LYS 14 HB3 0.09 -0.02 0.01 -0.04 1.79 1.84 1uakA1 LYS 14 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 1uakA1 LYS 14 HG3 0.06 0.01 0.06 -0.04 1.46 1.56 1uakA1 LYS 14 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1uakA1 LYS 14 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 1uakA1 LYS 14 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1uakA1 LYS 14 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.91 1uakA1 ALA 15 H 0.05 0.47 -0.30 -0.55 8.40 8.07 1uakA1 ALA 15 HA 0.17 0.03 0.30 -0.75 4.34 4.09 1uakA1 ALA 15 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1uakA1 ILE 16 H 0.07 0.28 -0.33 -0.55 8.25 7.72 1uakA1 ILE 16 HA 0.08 0.23 1.00 -0.75 4.18 4.74 1uakA1 ILE 16 HB 0.04 0.01 -0.03 -0.04 1.89 1.87 1uakA1 ILE 16 HG12 0.09 -0.05 0.07 -0.04 1.49 1.55 1uakA1 ILE 16 HG13 0.08 0.11 -0.14 -0.04 1.21 1.22 1uakA1 ILE 16 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1uakA1 ILE 16 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 1uakA1 THR 17 H 0.07 0.37 0.06 -0.55 8.28 8.23 1uakA1 THR 17 HA -0.01 0.19 0.52 -0.75 4.39 4.33 1uakA1 THR 17 HB -0.03 0.03 0.09 -0.04 4.32 4.37 1uakA1 THR 17 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 1uakA1 GLU 18 H -0.03 0.45 -0.16 -0.55 8.60 8.31 1uakA1 GLU 18 HA -0.27 0.26 1.00 -0.75 4.29 4.53 1uakA1 GLU 18 HB2 -0.60 0.15 0.05 -0.04 2.09 1.64 1uakA1 GLU 18 HB3 -0.86 -0.06 0.10 -0.04 1.99 1.13 1uakA1 GLU 18 HG2 -0.19 0.07 -0.05 -0.04 2.34 2.12 1uakA1 GLU 18 HG3 -0.12 -0.09 -0.12 -0.04 2.34 1.97 1uakA1 PHE 19 H 0.04 0.21 -0.24 -0.55 8.34 7.80 1uakA1 PHE 19 HA -0.03 0.19 0.96 -0.75 4.62 4.99 1uakA1 PHE 19 HB2 -0.03 0.13 0.02 -0.04 3.15 3.23 1uakA1 PHE 19 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.96 1uakA1 PHE 19 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.25 1uakA1 PHE 19 HE2 -0.02 -0.04 -0.15 -0.04 7.38 7.12 1uakA1 PHE 19 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 1uakA1 GLY 20 H 0.11 0.14 0.13 -0.55 8.43 8.26 1uakA1 GLY 20 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 1uakA1 GLY 20 HA3 0.04 0.06 0.42 -0.51 4.01 4.02 1uakA1 VAL 21 H -0.00 0.15 0.18 -0.55 8.24 8.02 1uakA1 VAL 21 HA -0.03 0.09 0.40 -0.75 4.13 3.84 1uakA1 VAL 21 HB -0.02 0.23 0.03 -0.04 2.12 2.32 1uakA1 VAL 21 HG13 -0.02 -0.01 0.10 -0.04 0.97 1.00 1uakA1 VAL 21 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1uakA1 THR 22 H -0.00 0.08 -0.12 -0.55 8.28 7.69 1uakA1 THR 22 HA -0.01 0.09 0.44 -0.75 4.39 4.15 1uakA1 THR 22 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 1uakA1 THR 22 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 1uakA1 GLY 23 H -0.01 0.32 -0.36 -0.55 8.43 7.83 1uakA1 GLY 23 HA2 -0.06 0.12 0.22 -0.51 4.01 3.78 1uakA1 GLY 23 HA3 -0.07 -0.11 -0.22 -0.51 4.01 3.10 1uakA1 ARG 24 H -0.09 0.45 -0.29 -0.55 8.46 7.98 1uakA1 ARG 24 HA -0.31 -0.00 0.37 -0.75 4.34 3.64 1uakA1 ARG 24 HB2 -0.11 0.00 0.09 -0.04 1.90 1.85 1uakA1 ARG 24 HB3 -0.20 0.11 -0.04 -0.04 1.80 1.63 1uakA1 ARG 24 HG2 -0.12 0.02 -0.02 -0.04 1.67 1.51 1uakA1 ARG 24 HG3 -0.27 -0.03 0.01 -0.04 1.67 1.34 1uakA1 ARG 24 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.07 1uakA1 ARG 24 HD3 -0.07 -0.01 -0.10 -0.04 3.22 3.00 1uakA1 ALA 25 H -0.09 0.58 -0.15 -0.55 8.40 8.19 1uakA1 ALA 25 HA -0.02 0.03 0.33 -0.75 4.34 3.92 1uakA1 ALA 25 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1uakA1 VAL 26 H -0.06 0.48 -0.28 -0.55 8.24 7.84 1uakA1 VAL 26 HA -0.01 0.30 0.61 -0.75 4.13 4.28 1uakA1 VAL 26 HB -0.05 0.19 0.26 -0.04 2.12 2.48 1uakA1 VAL 26 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.85 1uakA1 VAL 26 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 1uakA1 LYS 27 H -0.10 0.56 0.02 -0.55 8.42 8.35 1uakA1 LYS 27 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 1uakA1 LYS 27 HB2 -0.15 0.07 0.14 -0.04 1.87 1.89 1uakA1 LYS 27 HB3 0.02 -0.10 0.09 -0.04 1.79 1.77 1uakA1 LYS 27 HG2 -0.06 -0.08 0.10 -0.04 1.46 1.38 1uakA1 LYS 27 HG3 -0.10 0.45 0.18 -0.04 1.46 1.94 1uakA1 LYS 27 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.50 1uakA1 LYS 27 HD3 -0.04 -0.08 0.02 -0.04 1.68 1.54 1uakA1 LYS 27 HE2 -0.13 0.02 -0.11 -0.04 2.99 2.72 1uakA1 LYS 27 HE3 -0.10 -0.09 -0.01 -0.04 2.99 2.74 1uakA1 HIS 28 H -0.03 0.50 -0.37 -0.55 8.41 7.96 1uakA1 HIS 28 HA 0.00 0.07 0.63 -0.75 4.63 4.57 1uakA1 HIS 28 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 1uakA1 HIS 28 HB3 0.01 -0.06 0.13 -0.04 3.20 3.25 1uakA1 HIS 28 HD2 -0.01 0.00 -0.34 -0.04 6.97 6.58 1uakA1 HIS 28 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1uakA1 ASN 29 H 0.06 0.52 -0.52 -0.55 8.53 8.05 1uakA1 ASN 29 HA 0.04 0.10 0.30 -0.75 4.76 4.45 1uakA1 ASN 29 HB2 0.03 0.14 -0.01 -0.04 2.88 3.00 1uakA1 ASN 29 HB3 0.03 -0.01 0.16 -0.04 2.79 2.94 1uakA1 ASN 29 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 1uakA1 ASN 29 HD22 0.02 0.01 -0.17 -0.04 7.74 7.57 1uakA1 LEU 30 H 0.07 0.52 -0.13 -0.55 8.37 8.29 1uakA1 LEU 30 HA 0.09 0.05 0.67 -0.75 4.35 4.41 1uakA1 LEU 30 HB2 0.07 -0.04 0.05 -0.04 1.64 1.68 1uakA1 LEU 30 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 1uakA1 LEU 30 HG 0.13 0.04 -0.09 -0.04 1.64 1.68 1uakA1 LEU 30 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.82 1uakA1 LEU 30 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 1uakA1 LEU 31 H 0.04 0.34 -0.07 -0.55 8.37 8.13 1uakA1 LEU 31 HA 0.05 0.28 0.86 -0.75 4.35 4.79 1uakA1 LEU 31 HB2 0.03 0.03 -0.17 -0.04 1.64 1.49 1uakA1 LEU 31 HB3 0.01 -0.07 -0.17 -0.04 1.64 1.37 1uakA1 LEU 31 HG -0.03 -0.06 -0.42 -0.04 1.64 1.09 1uakA1 LEU 31 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1uakA1 LEU 31 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 1uakA1 LYS 32 H 0.02 0.64 0.27 -0.55 8.42 8.80 1uakA1 LYS 32 HA -0.02 0.15 0.97 -0.75 4.32 4.67 1uakA1 LYS 32 HB2 0.15 0.12 -0.04 -0.04 1.87 2.06 1uakA1 LYS 32 HB3 0.14 -0.10 0.09 -0.04 1.79 1.87 1uakA1 LYS 32 HG2 0.08 0.06 0.00 -0.04 1.46 1.57 1uakA1 LYS 32 HG3 0.24 0.01 -0.05 -0.04 1.46 1.63 1uakA1 LYS 32 HD2 0.06 -0.07 -0.27 -0.04 1.69 1.36 1uakA1 LYS 32 HD3 -0.04 -0.09 0.00 -0.04 1.68 1.52 1uakA1 LYS 32 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 1uakA1 LYS 32 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 1uakA1 VAL 33 H -0.11 0.24 0.11 -0.55 8.24 7.93 1uakA1 VAL 33 HA -0.37 0.35 1.04 -0.75 4.13 4.39 1uakA1 VAL 33 HB -0.11 -0.03 0.09 -0.04 2.12 2.03 1uakA1 VAL 33 HG13 -0.23 -0.02 -0.17 -0.04 0.97 0.50 1uakA1 VAL 33 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.60 1uakA1 GLU 34 H -0.53 0.67 0.28 -0.55 8.60 8.47 1uakA1 GLU 34 HA -0.32 0.11 0.93 -0.75 4.29 4.25 1uakA1 GLU 34 HB2 -0.05 0.04 -0.12 -0.04 2.09 1.92 1uakA1 GLU 34 HB3 -0.16 0.00 0.06 -0.04 1.99 1.86 1uakA1 GLU 34 HG2 -1.48 -0.03 -0.18 -0.04 2.34 0.61 1uakA1 GLU 34 HG3 -0.49 -0.02 0.05 -0.04 2.34 1.84 1uakA1 CYS 35 H -0.46 0.17 0.18 -0.55 8.50 7.85 1uakA1 CYS 35 HA -0.25 0.30 1.23 -0.75 4.58 5.11 1uakA1 CYS 35 HB2 -0.23 -0.03 0.03 -0.04 2.97 2.71 1uakA1 CYS 35 HB3 -0.18 -0.03 -0.00 -0.04 2.97 2.72 1uakA1 TRP 36 H 0.15 0.73 0.46 -0.55 7.97 8.77 1uakA1 TRP 36 HA 0.10 0.13 0.84 -0.75 4.62 4.94 1uakA1 TRP 36 HB2 0.01 0.02 0.09 -0.04 3.23 3.31 1uakA1 TRP 36 HB3 0.10 -0.04 -0.02 -0.04 3.23 3.23 1uakA1 TRP 36 HD1 0.34 -0.04 0.00 -0.04 7.22 7.49 1uakA1 TRP 36 HE1 0.15 0.01 -0.07 -0.04 10.20 10.24 1uakA1 TRP 36 HE3 0.01 -0.01 -0.13 -0.04 7.59 7.42 1uakA1 TRP 36 HZ2 0.16 0.03 -0.08 -0.04 7.44 7.52 1uakA1 TRP 36 HZ3 0.18 -0.01 -0.02 -0.04 7.13 7.23 1uakA1 TRP 36 HH2 0.57 0.08 -0.09 -0.04 7.19 7.71 1uakA1 ASN 37 H 0.25 0.22 0.13 -0.55 8.53 8.58 1uakA1 ASN 37 HA 0.09 0.36 0.96 -0.75 4.76 5.42 1uakA1 ASN 37 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 1uakA1 ASN 37 HB3 0.07 -0.03 0.20 -0.04 2.79 2.99 1uakA1 ASN 37 HD21 -0.06 0.12 0.09 -0.04 7.03 7.13 1uakA1 ASN 37 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1uakA1 PRO 38 HA 0.12 0.18 0.27 -0.51 4.44 4.51 1uakA1 PRO 38 HB2 0.02 -0.00 -0.04 -0.04 2.28 2.23 1uakA1 PRO 38 HB3 0.00 -0.01 -0.23 -0.04 2.02 1.75 1uakA1 PRO 38 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1uakA1 PRO 38 HG3 -0.03 0.09 -0.01 -0.04 2.03 2.05 1uakA1 PRO 38 HD2 0.01 0.04 -0.12 -0.04 3.68 3.57 1uakA1 PRO 38 HD3 0.06 0.28 0.16 -0.04 3.65 4.11 1uakA1 ARG 39 H 0.04 0.09 -0.41 -0.55 8.46 7.63 1uakA1 ARG 39 HA 0.02 0.07 0.31 -0.75 4.34 3.99 1uakA1 ARG 39 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1uakA1 ARG 39 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 1uakA1 ARG 39 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 1uakA1 ARG 39 HG3 0.01 0.13 0.10 -0.04 1.67 1.87 1uakA1 ARG 39 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1uakA1 ARG 39 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1uakA1 ASP 40 H 0.11 0.52 -0.20 -0.55 8.40 8.28 1uakA1 ASP 40 HA -0.11 0.08 0.49 -0.75 4.63 4.34 1uakA1 ASP 40 HB2 -0.03 0.12 0.11 -0.04 2.71 2.87 1uakA1 ASP 40 HB3 -0.28 0.01 0.12 -0.04 2.70 2.51 1uakA1 PHE 41 H 0.20 0.42 -0.50 -0.55 8.34 7.91 1uakA1 PHE 41 HA -0.24 0.22 0.86 -0.75 4.62 4.70 1uakA1 PHE 41 HB2 -0.07 0.08 0.14 -0.04 3.15 3.26 1uakA1 PHE 41 HB3 -0.10 -0.07 0.15 -0.04 3.06 2.99 1uakA1 PHE 41 HD2 0.00 0.02 -0.12 -0.04 7.28 7.13 1uakA1 PHE 41 HE2 0.12 -0.05 -0.12 -0.04 7.38 7.29 1uakA1 PHE 41 HZ 0.20 0.02 -0.06 -0.04 7.32 7.44 1uakA1 THR 42 H -0.13 0.32 -0.23 -0.55 8.28 7.70 1uakA1 THR 42 HA -0.11 0.02 0.59 -0.75 4.39 4.13 1uakA1 THR 42 HB -0.02 -0.27 0.11 -0.04 4.32 4.09 1uakA1 THR 42 HG23 0.00 0.02 -0.17 -0.04 1.22 1.04 1uakA1 PHE 43 H 0.09 -0.07 0.21 -0.55 8.34 8.01 1uakA1 PHE 43 HA 0.00 0.32 0.91 -0.75 4.62 5.10 1uakA1 PHE 43 HB2 0.02 -0.08 0.03 -0.04 3.15 3.08 1uakA1 PHE 43 HB3 0.01 -0.00 0.07 -0.04 3.06 3.09 1uakA1 PHE 43 HD2 0.02 -0.06 -0.02 -0.04 7.28 7.18 1uakA1 PHE 43 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 1uakA1 PHE 43 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 1uakA1 ASP 44 H 0.09 -0.08 0.17 -0.55 8.40 8.03 1uakA1 ASP 44 HA 0.06 0.21 0.67 -0.75 4.63 4.81 1uakA1 ASP 44 HB2 0.06 0.02 0.15 -0.04 2.71 2.89 1uakA1 ASP 44 HB3 0.07 0.06 0.14 -0.04 2.70 2.93 1uakA1 LYS 45 H -0.02 0.15 0.18 -0.55 8.42 8.17 1uakA1 LYS 45 HA -0.09 0.15 0.35 -0.75 4.32 3.98 1uakA1 LYS 45 HB2 -0.11 0.03 0.17 -0.04 1.87 1.92 1uakA1 LYS 45 HB3 -0.28 -0.06 0.11 -0.04 1.79 1.52 1uakA1 LYS 45 HG2 -0.52 0.02 -0.15 -0.04 1.46 0.77 1uakA1 LYS 45 HG3 -0.17 0.04 0.07 -0.04 1.46 1.36 1uakA1 LYS 45 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 1uakA1 LYS 45 HD3 -0.21 -0.02 -0.01 -0.04 1.68 1.40 1uakA1 LYS 45 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 1uakA1 LYS 45 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1uakA1 HIS 46 H 0.01 -0.03 -0.28 -0.55 8.41 7.56 1uakA1 HIS 46 HA 0.01 0.28 0.76 -0.75 4.63 4.93 1uakA1 HIS 46 HB2 0.01 -0.08 0.01 -0.04 3.26 3.16 1uakA1 HIS 46 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 1uakA1 HIS 46 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.89 1uakA1 HIS 46 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 1uakA1 LYS 47 H 0.02 0.55 -0.39 -0.55 8.42 8.05 1uakA1 LYS 47 HA 0.01 -0.02 0.27 -0.75 4.32 3.82 1uakA1 LYS 47 HB2 0.03 0.06 -0.11 -0.04 1.87 1.82 1uakA1 LYS 47 HB3 0.00 -0.01 0.16 -0.04 1.79 1.91 1uakA1 LYS 47 HG2 -0.03 0.08 -0.04 -0.04 1.46 1.43 1uakA1 LYS 47 HG3 -0.01 0.05 -0.17 -0.04 1.46 1.29 1uakA1 LYS 47 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.54 1uakA1 LYS 47 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1uakA1 LYS 47 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1uakA1 LYS 47 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1uakA1 THR 48 H 0.05 -0.06 -0.12 -0.55 8.28 7.60 1uakA1 THR 48 HA 0.03 0.11 0.50 -0.75 4.39 4.28 1uakA1 THR 48 HB 0.03 -0.04 0.13 -0.04 4.32 4.39 1uakA1 THR 48 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 1uakA1 VAL 49 H 0.02 0.13 0.25 -0.55 8.24 8.09 1uakA1 VAL 49 HA 0.02 0.24 1.03 -0.75 4.13 4.66 1uakA1 VAL 49 HB 0.07 -0.08 0.15 -0.04 2.12 2.23 1uakA1 VAL 49 HG13 0.02 0.06 -0.24 -0.04 0.97 0.77 1uakA1 VAL 49 HG23 0.12 0.01 0.02 -0.04 0.95 1.06 1uakA1 ASP 50 H -0.08 0.09 0.13 -0.55 8.40 7.99 1uakA1 ASP 50 HA -0.26 0.26 1.07 -0.75 4.63 4.94 1uakA1 ASP 50 HB2 -0.76 0.04 0.14 -0.04 2.71 2.09 1uakA1 ASP 50 HB3 -1.10 -0.03 -0.03 -0.04 2.70 1.49 1uakA1 ASP 51 H -0.22 0.55 0.30 -0.55 8.40 8.48 1uakA1 ASP 51 HA -0.11 0.08 0.56 -0.75 4.63 4.41 1uakA1 ASP 51 HB2 -0.08 -0.07 -0.39 -0.04 2.71 2.13 1uakA1 ASP 51 HB3 -0.10 0.05 -0.18 -0.04 2.70 2.42 1uakA1 ARG 52 H -0.12 0.10 0.12 -0.55 8.46 8.01 1uakA1 ARG 52 HA -0.10 0.19 0.59 -0.75 4.34 4.27 1uakA1 ARG 52 HB2 -0.14 -0.08 0.10 -0.04 1.90 1.75 1uakA1 ARG 52 HB3 -0.11 0.15 -0.06 -0.04 1.80 1.74 1uakA1 ARG 52 HG2 -0.06 0.01 0.01 -0.04 1.67 1.59 1uakA1 ARG 52 HG3 -0.06 0.09 0.02 -0.04 1.67 1.68 1uakA1 ARG 52 HD2 -0.09 -0.13 -0.05 -0.04 3.22 2.91 1uakA1 ARG 52 HD3 -0.07 -0.02 0.05 -0.04 3.22 3.14 1uakA1 PRO 53 HA -0.09 -0.04 0.54 -0.51 4.44 4.34 1uakA1 PRO 53 HB2 0.01 0.16 -0.05 -0.04 2.28 2.36 1uakA1 PRO 53 HB3 -0.01 -0.07 -0.06 -0.04 2.02 1.84 1uakA1 PRO 53 HG2 -0.01 0.05 -0.03 -0.04 2.03 1.99 1uakA1 PRO 53 HG3 -0.01 0.21 -0.14 -0.04 2.03 2.05 1uakA1 PRO 53 HD2 -0.05 0.04 0.23 -0.04 3.68 3.85 1uakA1 PRO 53 HD3 -0.06 0.07 0.26 -0.04 3.65 3.88 1uakA1 TYR 54 H 0.02 0.05 0.17 -0.55 8.29 7.97 1uakA1 TYR 54 HA -0.00 0.02 0.51 -0.75 4.56 4.33 1uakA1 TYR 54 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.14 1uakA1 TYR 54 HB3 -0.00 0.03 0.02 -0.04 2.98 2.99 1uakA1 TYR 54 HD2 -0.00 -0.03 0.06 -0.04 7.15 7.14 1uakA1 TYR 54 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.81 1uakA1 GLY 55 H 0.15 0.09 0.17 -0.55 8.43 8.29 1uakA1 GLY 55 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 1uakA1 GLY 55 HA3 0.06 0.16 0.61 -0.51 4.01 4.33 1uakA1 GLY 56 H 0.04 0.22 -0.25 -0.55 8.43 7.89 1uakA1 GLY 56 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1uakA1 GLY 56 HA3 0.02 -0.03 0.49 -0.51 4.01 3.98 1uakA1 GLY 57 H 0.01 -0.02 0.11 -0.55 8.43 7.98 1uakA1 GLY 57 HA2 0.01 -0.04 0.38 -0.51 4.01 3.86 1uakA1 GLY 57 HA3 0.01 0.22 0.72 -0.51 4.01 4.45 1uakA1 PRO 58 HA 0.01 0.04 0.52 -0.51 4.44 4.50 1uakA1 PRO 58 HB2 0.02 -0.01 0.07 -0.04 2.28 2.31 1uakA1 PRO 58 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 1uakA1 PRO 58 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1uakA1 PRO 58 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1uakA1 PRO 58 HD2 0.01 0.12 0.21 -0.04 3.68 3.99 1uakA1 PRO 58 HD3 0.01 0.08 0.18 -0.04 3.65 3.87 1uakA1 GLY 59 H 0.01 0.00 0.14 -0.55 8.43 8.04 1uakA1 GLY 59 HA2 0.04 -0.08 0.39 -0.51 4.01 3.85 1uakA1 GLY 59 HA3 0.04 0.17 0.53 -0.51 4.01 4.24 1uakA1 MET 60 H 0.05 0.04 0.23 -0.55 8.47 8.24 1uakA1 MET 60 HA -0.07 0.31 0.92 -0.75 4.52 4.93 1uakA1 MET 60 HB2 -0.27 -0.09 0.06 -0.04 2.15 1.81 1uakA1 MET 60 HB3 -0.27 0.00 0.18 -0.04 2.03 1.90 1uakA1 MET 60 HG2 -0.05 -0.11 -0.30 -0.04 2.63 2.13 1uakA1 MET 60 HG3 -0.14 -0.03 -0.07 -0.04 2.56 2.28 1uakA1 MET 60 HE3 -0.13 -0.07 -0.28 -0.04 2.10 1.58 1uakA1 LEU 61 H -0.13 0.58 0.35 -0.55 8.37 8.61 1uakA1 LEU 61 HA 0.09 0.13 0.89 -0.75 4.35 4.70 1uakA1 LEU 61 HB2 -0.04 0.01 -0.13 -0.04 1.64 1.44 1uakA1 LEU 61 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 1uakA1 LEU 61 HG -0.00 0.02 -0.43 -0.04 1.64 1.19 1uakA1 LEU 61 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 1uakA1 LEU 61 HD23 0.06 -0.00 -0.32 -0.04 0.89 0.59 1uakA1 MET 62 H 0.11 0.61 0.37 -0.55 8.47 9.02 1uakA1 MET 62 HA 0.16 0.12 0.65 -0.75 4.52 4.69 1uakA1 MET 62 HB2 0.05 -0.11 0.16 -0.04 2.15 2.21 1uakA1 MET 62 HB3 0.07 0.07 0.07 -0.04 2.03 2.20 1uakA1 MET 62 HG2 0.22 0.20 0.19 -0.04 2.63 3.20 1uakA1 MET 62 HG3 0.10 -0.04 0.05 -0.04 2.56 2.63 1uakA1 MET 62 HE3 0.05 0.04 0.05 -0.04 2.10 2.20 1uakA1 MET 63 H -0.00 0.68 0.12 -0.55 8.47 8.73 1uakA1 MET 63 HA -0.04 0.03 0.30 -0.75 4.52 4.05 1uakA1 MET 63 HB2 -0.04 0.07 -0.47 -0.04 2.15 1.68 1uakA1 MET 63 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.93 1uakA1 MET 63 HG2 -0.00 -0.17 -0.15 -0.04 2.63 2.27 1uakA1 MET 63 HG3 -0.02 0.01 -0.06 -0.04 2.56 2.44 1uakA1 MET 63 HE3 -0.01 -0.05 -0.18 -0.04 2.10 1.82 1uakA1 VAL 64 H -0.02 0.14 0.12 -0.55 8.24 7.92 1uakA1 VAL 64 HA -0.04 0.07 0.35 -0.75 4.13 3.76 1uakA1 VAL 64 HB -0.01 -0.02 0.16 -0.04 2.12 2.22 1uakA1 VAL 64 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 1uakA1 VAL 64 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 1uakA1 GLN 65 H 0.00 0.09 -0.00 -0.55 8.47 8.01 1uakA1 GLN 65 HA -0.01 0.05 0.32 -0.75 4.36 3.97 1uakA1 GLN 65 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 1uakA1 GLN 65 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1uakA1 GLN 65 HG2 0.10 -0.01 -0.01 -0.04 2.40 2.43 1uakA1 GLN 65 HG3 0.12 0.01 -0.01 -0.04 2.39 2.47 1uakA1 GLN 65 HE21 0.12 0.53 -0.01 -0.04 6.97 7.56 1uakA1 GLN 65 HE22 0.22 -0.09 -0.14 -0.04 7.69 7.63 1uakA1 PRO 66 HA 0.04 0.19 0.41 -0.51 4.44 4.56 1uakA1 PRO 66 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1uakA1 PRO 66 HB3 0.04 0.24 -0.08 -0.04 2.02 2.18 1uakA1 PRO 66 HG2 0.02 0.16 0.04 -0.04 2.03 2.21 1uakA1 PRO 66 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 1uakA1 PRO 66 HD2 0.00 0.08 -0.33 -0.04 3.68 3.40 1uakA1 PRO 66 HD3 0.03 0.00 0.01 -0.04 3.65 3.65 1uakA1 LEU 67 H -0.05 0.38 -0.20 -0.55 8.37 7.96 1uakA1 LEU 67 HA -0.11 -0.01 0.44 -0.75 4.35 3.93 1uakA1 LEU 67 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 1uakA1 LEU 67 HB3 -0.06 0.14 0.13 -0.04 1.64 1.80 1uakA1 LEU 67 HG -0.10 0.02 -0.30 -0.04 1.64 1.23 1uakA1 LEU 67 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1uakA1 LEU 67 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1uakA1 ARG 68 H -0.13 0.84 0.01 -0.55 8.46 8.63 1uakA1 ARG 68 HA -0.27 0.01 0.38 -0.75 4.34 3.71 1uakA1 ARG 68 HB2 -0.14 -0.05 0.02 -0.04 1.90 1.69 1uakA1 ARG 68 HB3 -0.16 0.07 0.07 -0.04 1.80 1.73 1uakA1 ARG 68 HG2 -0.50 0.03 -0.21 -0.04 1.67 0.95 1uakA1 ARG 68 HG3 -0.39 0.00 -0.02 -0.04 1.67 1.22 1uakA1 ARG 68 HD2 -0.07 -0.07 -0.08 -0.04 3.22 2.96 1uakA1 ARG 68 HD3 -0.06 -0.02 -0.08 -0.04 3.22 3.02 1uakA1 ASP 69 H -0.20 0.59 -0.16 -0.55 8.40 8.07 1uakA1 ASP 69 HA -0.22 0.02 0.43 -0.75 4.63 4.10 1uakA1 ASP 69 HB2 -0.08 0.11 0.15 -0.04 2.71 2.85 1uakA1 ASP 69 HB3 0.11 -0.02 0.01 -0.04 2.70 2.76 1uakA1 ALA 70 H -0.55 0.45 -0.25 -0.55 8.40 7.49 1uakA1 ALA 70 HA -1.54 0.03 0.34 -0.75 4.34 2.41 1uakA1 ALA 70 HB3 -0.36 0.02 -0.01 -0.04 1.41 1.02 1uakA1 ILE 71 H -0.30 0.54 -0.20 -0.55 8.25 7.74 1uakA1 ILE 71 HA -0.15 -0.01 0.34 -0.75 4.18 3.60 1uakA1 ILE 71 HB -0.20 0.13 0.15 -0.04 1.89 1.93 1uakA1 ILE 71 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 1uakA1 ILE 71 HG13 -0.13 0.11 0.03 -0.04 1.21 1.19 1uakA1 ILE 71 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1uakA1 ILE 71 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 1uakA1 HIS 72 H -0.23 0.54 -0.13 -0.55 8.41 8.05 1uakA1 HIS 72 HA -0.12 0.03 0.38 -0.75 4.63 4.17 1uakA1 HIS 72 HB2 -0.11 0.09 0.14 -0.04 3.26 3.34 1uakA1 HIS 72 HB3 -0.08 -0.03 -0.02 -0.04 3.20 3.03 1uakA1 HIS 72 HD2 -0.08 -0.06 -0.10 -0.04 6.97 6.69 1uakA1 HIS 72 HE1 -0.03 -0.05 -0.06 -0.04 7.75 7.57 1uakA1 THR 73 H -0.23 0.51 -0.26 -0.55 8.28 7.75 1uakA1 THR 73 HA -0.12 0.03 0.41 -0.75 4.39 3.95 1uakA1 THR 73 HB -0.42 0.10 0.11 -0.04 4.32 4.06 1uakA1 THR 73 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.05 1uakA1 ALA 74 H -0.59 0.47 -0.21 -0.55 8.40 7.53 1uakA1 ALA 74 HA -1.73 0.03 0.38 -0.75 4.34 2.26 1uakA1 ALA 74 HB3 -0.34 0.02 0.02 -0.04 1.41 1.07 1uakA1 LYS 75 H -0.18 0.56 -0.13 -0.55 8.42 8.12 1uakA1 LYS 75 HA -0.05 0.03 0.36 -0.75 4.32 3.91 1uakA1 LYS 75 HB2 -0.07 0.09 0.11 -0.04 1.87 1.96 1uakA1 LYS 75 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 1uakA1 LYS 75 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1uakA1 LYS 75 HG3 -0.03 0.16 0.02 -0.04 1.46 1.58 1uakA1 LYS 75 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1uakA1 LYS 75 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.54 1uakA1 LYS 75 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1uakA1 LYS 75 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1uakA1 ALA 76 H -0.16 0.40 -0.35 -0.55 8.40 7.74 1uakA1 ALA 76 HA -0.09 0.01 0.46 -0.75 4.34 3.96 1uakA1 ALA 76 HB3 -0.07 0.02 0.09 -0.04 1.41 1.40 1uakA1 ALA 77 H -0.20 0.42 -0.18 -0.55 8.40 7.89 1uakA1 ALA 77 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1uakA1 ALA 77 HB3 0.15 -0.01 0.07 -0.04 1.41 1.58 1uakA1 ALA 78 H -0.18 0.37 -0.26 -0.55 8.40 7.79 1uakA1 ALA 78 HA -1.03 0.03 0.42 -0.75 4.34 3.00 1uakA1 ALA 78 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.26 1uakA1 GLY 79 H -0.15 0.39 -0.15 -0.55 8.43 7.97 1uakA1 GLY 79 HA2 -0.10 -0.01 0.28 -0.51 4.01 3.67 1uakA1 GLY 79 HA3 -0.13 0.13 0.64 -0.51 4.01 4.14 1uakA1 GLU 80 H -0.06 0.09 0.15 -0.55 8.60 8.23 1uakA1 GLU 80 HA -0.03 0.09 0.65 -0.75 4.29 4.25 1uakA1 GLU 80 HB2 -0.03 0.01 0.14 -0.04 2.09 2.16 1uakA1 GLU 80 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1uakA1 GLU 80 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1uakA1 GLU 80 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 1uakA1 GLY 81 H -0.01 0.12 0.12 -0.55 8.43 8.12 1uakA1 GLY 81 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1uakA1 GLY 81 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1uakA1 ALA 82 H 0.01 0.19 -0.31 -0.55 8.40 7.74 1uakA1 ALA 82 HA 0.09 0.19 0.47 -0.75 4.34 4.33 1uakA1 ALA 82 HB3 0.11 0.02 -0.18 -0.04 1.41 1.31 1uakA1 LYS 83 H 0.08 0.46 0.27 -0.55 8.42 8.68 1uakA1 LYS 83 HA 0.07 0.06 0.69 -0.75 4.32 4.38 1uakA1 LYS 83 HB2 0.06 0.06 0.11 -0.04 1.87 2.06 1uakA1 LYS 83 HB3 0.06 0.06 0.24 -0.04 1.79 2.11 1uakA1 LYS 83 HG2 0.10 -0.07 -0.29 -0.04 1.46 1.17 1uakA1 LYS 83 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.47 1uakA1 LYS 83 HD2 0.08 0.04 -0.02 -0.04 1.69 1.75 1uakA1 LYS 83 HD3 0.18 -0.05 -0.09 -0.04 1.68 1.68 1uakA1 LYS 83 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1uakA1 LYS 83 HE3 0.07 0.06 0.01 -0.04 2.99 3.08 1uakA1 VAL 84 H 0.07 0.17 0.23 -0.55 8.24 8.16 1uakA1 VAL 84 HA 0.08 0.21 0.97 -0.75 4.13 4.64 1uakA1 VAL 84 HB 0.06 -0.08 0.32 -0.04 2.12 2.38 1uakA1 VAL 84 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 1uakA1 VAL 84 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 1uakA1 ILE 85 H 0.09 0.83 0.47 -0.55 8.25 9.09 1uakA1 ILE 85 HA 0.20 0.32 1.16 -0.75 4.18 5.12 1uakA1 ILE 85 HB 0.06 0.00 0.10 -0.04 1.89 2.01 1uakA1 ILE 85 HG12 0.27 0.00 -0.14 -0.04 1.49 1.58 1uakA1 ILE 85 HG13 0.10 -0.02 -0.37 -0.04 1.21 0.87 1uakA1 ILE 85 HG23 0.21 -0.03 -0.25 -0.04 0.93 0.83 1uakA1 ILE 85 HD13 -0.22 0.00 -0.10 -0.04 0.88 0.52 1uakA1 TYR 86 H 0.27 0.61 0.41 -0.55 8.29 9.03 1uakA1 TYR 86 HA 0.07 0.16 1.03 -0.75 4.56 5.06 1uakA1 TYR 86 HB2 0.05 0.00 -0.01 -0.04 3.06 3.06 1uakA1 TYR 86 HB3 0.06 -0.02 0.11 -0.04 2.98 3.10 1uakA1 TYR 86 HD2 0.04 0.07 -0.00 -0.04 7.15 7.22 1uakA1 TYR 86 HE2 0.04 -0.10 -0.04 -0.04 6.85 6.71 1uakA1 LEU 87 H -0.02 0.44 0.28 -0.55 8.37 8.51 1uakA1 LEU 87 HA -0.05 0.25 0.75 -0.75 4.35 4.56 1uakA1 LEU 87 HB2 -0.05 -0.07 0.29 -0.04 1.64 1.76 1uakA1 LEU 87 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.55 1uakA1 LEU 87 HG 0.03 -0.01 -0.09 -0.04 1.64 1.53 1uakA1 LEU 87 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1uakA1 LEU 87 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.75 1uakA1 SER 88 H -0.14 0.82 0.33 -0.55 8.46 8.93 1uakA1 SER 88 HA -0.25 0.13 0.63 -0.75 4.49 4.24 1uakA1 SER 88 HB2 -0.72 0.11 -0.14 -0.04 3.95 3.16 1uakA1 SER 88 HB3 -0.25 0.03 -0.19 -0.04 3.93 3.47 1uakA1 PRO 89 HA -0.10 0.09 0.53 -0.51 4.44 4.44 1uakA1 PRO 89 HB2 -0.06 0.05 0.05 -0.04 2.28 2.28 1uakA1 PRO 89 HB3 -0.09 0.12 0.17 -0.04 2.02 2.19 1uakA1 PRO 89 HG2 -0.02 0.05 0.01 -0.04 2.03 2.02 1uakA1 PRO 89 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1uakA1 PRO 89 HD2 -0.07 0.11 0.22 -0.04 3.68 3.91 1uakA1 PRO 89 HD3 -0.07 0.11 0.15 -0.04 3.65 3.80 1uakA1 GLN 90 H -0.05 -0.00 -0.50 -0.55 8.47 7.37 1uakA1 GLN 90 HA -0.04 0.19 0.64 -0.75 4.36 4.40 1uakA1 GLN 90 HB2 0.01 -0.06 -0.04 -0.04 2.15 2.03 1uakA1 GLN 90 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1uakA1 GLN 90 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 1uakA1 GLN 90 HG3 -0.01 0.06 -0.03 -0.04 2.39 2.37 1uakA1 GLN 90 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1uakA1 GLN 90 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 1uakA1 GLY 91 H -0.07 0.33 -0.54 -0.55 8.43 7.60 1uakA1 GLY 91 HA2 -0.11 0.12 0.44 -0.51 4.01 3.94 1uakA1 GLY 91 HA3 -0.10 -0.08 -0.27 -0.51 4.01 3.05 1uakA1 ARG 92 H -0.44 0.56 0.26 -0.55 8.46 8.29 1uakA1 ARG 92 HA -0.26 0.04 0.47 -0.75 4.34 3.84 1uakA1 ARG 92 HB2 -0.59 0.01 0.15 -0.04 1.90 1.44 1uakA1 ARG 92 HB3 -1.37 0.03 0.21 -0.04 1.80 0.63 1uakA1 ARG 92 HG2 -0.55 0.04 -0.40 -0.04 1.67 0.72 1uakA1 ARG 92 HG3 -0.34 -0.01 -0.00 -0.04 1.67 1.28 1uakA1 ARG 92 HD2 -0.50 0.01 -0.00 -0.04 3.22 2.68 1uakA1 ARG 92 HD3 -1.76 -0.01 -0.03 -0.04 3.22 1.38 1uakA1 LYS 93 H -0.12 0.12 0.15 -0.55 8.42 8.02 1uakA1 LYS 93 HA -0.01 0.04 0.44 -0.75 4.32 4.04 1uakA1 LYS 93 HB2 -0.05 0.02 0.05 -0.04 1.87 1.85 1uakA1 LYS 93 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.79 1uakA1 LYS 93 HG2 0.01 0.06 -0.25 -0.04 1.46 1.24 1uakA1 LYS 93 HG3 -0.01 0.03 -0.19 -0.04 1.46 1.25 1uakA1 LYS 93 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1uakA1 LYS 93 HD3 -0.05 -0.07 -0.09 -0.04 1.68 1.43 1uakA1 LYS 93 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1uakA1 LYS 93 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1uakA1 LEU 94 H 0.13 0.67 0.32 -0.55 8.37 8.94 1uakA1 LEU 94 HA 0.41 -0.03 0.42 -0.75 4.35 4.40 1uakA1 LEU 94 HB2 0.25 0.06 0.09 -0.04 1.64 2.00 1uakA1 LEU 94 HB3 0.09 -0.03 0.15 -0.04 1.64 1.81 1uakA1 LEU 94 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 1uakA1 LEU 94 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.70 1uakA1 LEU 94 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 1uakA1 ASP 95 H 0.16 0.18 0.27 -0.55 8.40 8.46 1uakA1 ASP 95 HA -0.00 0.19 0.51 -0.75 4.63 4.57 1uakA1 ASP 95 HB2 0.05 -0.04 0.16 -0.04 2.71 2.84 1uakA1 ASP 95 HB3 0.05 0.20 -0.09 -0.04 2.70 2.82 1uakA1 GLN 96 H -0.05 0.23 0.12 -0.55 8.47 8.23 1uakA1 GLN 96 HA -0.00 0.10 0.34 -0.75 4.36 4.05 1uakA1 GLN 96 HB2 -0.09 0.00 0.13 -0.04 2.15 2.15 1uakA1 GLN 96 HB3 0.10 0.04 0.05 -0.04 2.02 2.17 1uakA1 GLN 96 HG2 0.17 0.11 -0.05 -0.04 2.40 2.59 1uakA1 GLN 96 HG3 0.16 0.01 -0.05 -0.04 2.39 2.46 1uakA1 GLN 96 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 1uakA1 GLN 96 HE22 -0.18 -0.07 -0.02 -0.04 7.69 7.38 1uakA1 GLY 97 H 0.06 0.08 -0.20 -0.55 8.43 7.82 1uakA1 GLY 97 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 1uakA1 GLY 97 HA3 0.05 0.07 0.26 -0.51 4.01 3.88 1uakA1 GLY 98 H 0.10 0.07 -0.20 -0.55 8.43 7.85 1uakA1 GLY 98 HA2 0.24 0.08 0.43 -0.51 4.01 4.25 1uakA1 GLY 98 HA3 0.35 0.00 0.30 -0.51 4.01 4.16 1uakA1 VAL 99 H -0.03 0.46 -0.18 -0.55 8.24 7.95 1uakA1 VAL 99 HA -0.20 0.01 0.33 -0.75 4.13 3.52 1uakA1 VAL 99 HB -0.04 0.14 0.12 -0.04 2.12 2.29 1uakA1 VAL 99 HG13 0.02 0.01 -0.34 -0.04 0.97 0.62 1uakA1 VAL 99 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 1uakA1 THR 100 H -0.23 0.52 -0.09 -0.55 8.28 7.93 1uakA1 THR 100 HA -0.76 0.08 0.37 -0.75 4.39 3.33 1uakA1 THR 100 HB -0.35 -0.01 0.04 -0.04 4.32 3.97 1uakA1 THR 100 HG23 -0.61 0.06 0.04 -0.04 1.22 0.67 1uakA1 GLU 101 H -0.10 0.30 -0.40 -0.55 8.60 7.85 1uakA1 GLU 101 HA -0.04 0.04 0.44 -0.75 4.29 3.97 1uakA1 GLU 101 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1uakA1 GLU 101 HB3 0.07 0.09 0.16 -0.04 1.99 2.27 1uakA1 GLU 101 HG2 0.07 0.00 -0.09 -0.04 2.34 2.29 1uakA1 GLU 101 HG3 0.04 -0.02 0.03 -0.04 2.34 2.36 1uakA1 LEU 102 H -0.19 0.58 -0.04 -0.55 8.37 8.18 1uakA1 LEU 102 HA -0.13 -0.01 0.41 -0.75 4.35 3.87 1uakA1 LEU 102 HB2 -0.31 0.11 0.11 -0.04 1.64 1.51 1uakA1 LEU 102 HB3 -0.29 -0.04 -0.02 -0.04 1.64 1.25 1uakA1 LEU 102 HG -0.72 0.10 0.04 -0.04 1.64 1.02 1uakA1 LEU 102 HD13 -1.26 -0.04 -0.12 -0.04 0.93 -0.53 1uakA1 LEU 102 HD23 -0.60 -0.02 -0.05 -0.04 0.89 0.18 1uakA1 ALA 103 H -0.18 0.41 -0.35 -0.55 8.40 7.74 1uakA1 ALA 103 HA -0.05 0.04 0.35 -0.75 4.34 3.93 1uakA1 ALA 103 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 1uakA1 GLN 104 H -0.06 0.34 -0.64 -0.55 8.47 7.55 1uakA1 GLN 104 HA -0.01 0.07 0.51 -0.75 4.36 4.18 1uakA1 GLN 104 HB2 -0.01 0.14 0.10 -0.04 2.15 2.33 1uakA1 GLN 104 HB3 -0.00 -0.12 0.12 -0.04 2.02 1.97 1uakA1 GLN 104 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.30 1uakA1 GLN 104 HG3 -0.06 0.27 0.10 -0.04 2.39 2.66 1uakA1 GLN 104 HE21 -0.01 -0.10 -0.00 -0.04 6.97 6.82 1uakA1 GLN 104 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.60 1uakA1 ASN 105 H -0.02 0.43 -0.30 -0.55 8.53 8.10 1uakA1 ASN 105 HA 0.03 0.01 0.69 -0.75 4.76 4.73 1uakA1 ASN 105 HB2 0.00 0.14 0.10 -0.04 2.88 3.08 1uakA1 ASN 105 HB3 0.04 0.04 0.06 -0.04 2.79 2.90 1uakA1 ASN 105 HD21 0.01 -0.11 0.02 -0.04 7.03 6.91 1uakA1 ASN 105 HD22 -0.05 0.25 0.20 -0.04 7.74 8.10 1uakA1 GLN 106 H 0.06 0.08 0.24 -0.55 8.47 8.30 1uakA1 GLN 106 HA 0.09 0.29 0.77 -0.75 4.36 4.76 1uakA1 GLN 106 HB2 0.07 -0.07 0.11 -0.04 2.15 2.22 1uakA1 GLN 106 HB3 0.09 0.08 0.15 -0.04 2.02 2.30 1uakA1 GLN 106 HG2 0.05 -0.03 0.10 -0.04 2.40 2.48 1uakA1 GLN 106 HG3 0.06 -0.07 0.08 -0.04 2.39 2.41 1uakA1 GLN 106 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 1uakA1 GLN 106 HE22 0.05 -0.11 0.03 -0.04 7.69 7.63 1uakA1 LYS 107 H 0.10 0.07 0.05 -0.55 8.42 8.09 1uakA1 LYS 107 HA 0.36 0.40 1.02 -0.75 4.32 5.34 1uakA1 LYS 107 HB2 0.12 -0.07 -0.09 -0.04 1.87 1.79 1uakA1 LYS 107 HB3 0.31 -0.02 -0.06 -0.04 1.79 1.98 1uakA1 LYS 107 HG2 0.14 0.08 -0.07 -0.04 1.46 1.57 1uakA1 LYS 107 HG3 0.08 -0.10 -0.37 -0.04 1.46 1.03 1uakA1 LYS 107 HD2 -0.03 -0.07 -0.24 -0.04 1.69 1.31 1uakA1 LYS 107 HD3 -0.19 0.09 -0.08 -0.04 1.68 1.45 1uakA1 LYS 107 HE2 -0.17 -0.00 -0.01 -0.04 2.99 2.76 1uakA1 LYS 107 HE3 -0.04 -0.09 -0.05 -0.04 2.99 2.77 1uakA1 LEU 108 H 0.27 0.65 0.39 -0.55 8.37 9.13 1uakA1 LEU 108 HA 0.11 0.20 0.88 -0.75 4.35 4.78 1uakA1 LEU 108 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1uakA1 LEU 108 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 1uakA1 LEU 108 HG 0.03 0.06 -0.42 -0.04 1.64 1.27 1uakA1 LEU 108 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.68 1uakA1 LEU 108 HD23 0.00 0.02 0.11 -0.04 0.89 0.98 1uakA1 ILE 109 H 0.09 0.63 0.29 -0.55 8.25 8.71 1uakA1 ILE 109 HA 0.03 0.21 0.99 -0.75 4.18 4.66 1uakA1 ILE 109 HB 0.10 -0.04 0.06 -0.04 1.89 1.97 1uakA1 ILE 109 HG12 0.34 0.01 -0.11 -0.04 1.49 1.68 1uakA1 ILE 109 HG13 0.30 -0.02 -0.40 -0.04 1.21 1.06 1uakA1 ILE 109 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 1uakA1 ILE 109 HD13 0.09 0.02 -0.26 -0.04 0.88 0.69 1uakA1 LEU 110 H -0.02 0.96 0.36 -0.55 8.37 9.12 1uakA1 LEU 110 HA 0.06 0.24 1.06 -0.75 4.35 4.95 1uakA1 LEU 110 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.68 1uakA1 LEU 110 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 1uakA1 LEU 110 HG -0.05 0.10 -0.16 -0.04 1.64 1.49 1uakA1 LEU 110 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1uakA1 LEU 110 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.66 1uakA1 VAL 111 H 0.14 0.86 0.43 -0.55 8.24 9.12 1uakA1 VAL 111 HA 0.09 0.08 0.91 -0.75 4.13 4.45 1uakA1 VAL 111 HB 0.26 -0.04 0.22 -0.04 2.12 2.51 1uakA1 VAL 111 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.79 1uakA1 VAL 111 HG23 0.06 0.04 -0.14 -0.04 0.95 0.87 1uakA1 CYS 112 H 0.12 0.70 0.35 -0.55 8.50 9.12 1uakA1 CYS 112 HA 0.14 0.08 0.93 -0.75 4.58 4.97 1uakA1 CYS 112 HB2 0.16 0.03 0.29 -0.04 2.97 3.41 1uakA1 CYS 112 HB3 0.15 -0.24 -0.07 -0.04 2.97 2.76 1uakA1 GLY 113 H 0.19 0.21 0.25 -0.55 8.43 8.53 1uakA1 GLY 113 HA2 0.14 0.14 0.70 -0.51 4.01 4.48 1uakA1 GLY 113 HA3 0.25 0.08 0.32 -0.51 4.01 4.16 1uakA1 ARG 114 H 0.07 0.24 0.24 -0.55 8.46 8.45 1uakA1 ARG 114 HA -0.07 0.28 0.79 -0.75 4.34 4.59 1uakA1 ARG 114 HB2 -0.40 -0.03 0.05 -0.04 1.90 1.47 1uakA1 ARG 114 HB3 -0.73 -0.03 0.18 -0.04 1.80 1.18 1uakA1 ARG 114 HG2 0.02 0.04 -0.24 -0.04 1.67 1.44 1uakA1 ARG 114 HG3 -0.05 -0.07 -0.01 -0.04 1.67 1.51 1uakA1 ARG 114 HD2 0.14 -0.00 0.06 -0.04 3.22 3.38 1uakA1 ARG 114 HD3 -0.03 0.30 0.24 -0.04 3.22 3.69 1uakA1 TYR 115 H -0.30 0.15 0.20 -0.55 8.29 7.79 1uakA1 TYR 115 HA 0.05 0.03 0.38 -0.75 4.56 4.26 1uakA1 TYR 115 HB2 0.04 0.10 0.13 -0.04 3.06 3.28 1uakA1 TYR 115 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 1uakA1 TYR 115 HD2 0.04 0.05 -0.17 -0.04 7.15 7.02 1uakA1 TYR 115 HE2 0.03 0.06 -0.05 -0.04 6.85 6.84 1uakA1 GLU 116 H 0.21 0.61 0.38 -0.55 8.60 9.26 1uakA1 GLU 116 HA 0.09 0.13 0.69 -0.75 4.29 4.45 1uakA1 GLU 116 HB2 0.07 0.11 0.08 -0.04 2.09 2.31 1uakA1 GLU 116 HB3 0.07 -0.03 0.15 -0.04 1.99 2.14 1uakA1 GLU 116 HG2 0.08 -0.16 0.15 -0.04 2.34 2.37 1uakA1 GLU 116 HG3 0.05 0.16 0.02 -0.04 2.34 2.53 1uakA1 GLY 117 H 0.18 0.33 -0.03 -0.55 8.43 8.36 1uakA1 GLY 117 HA2 0.19 -0.02 0.25 -0.51 4.01 3.92 1uakA1 GLY 117 HA3 0.15 0.23 1.00 -0.51 4.01 4.88 1uakA1 ILE 118 H 0.08 0.26 0.17 -0.55 8.25 8.21 1uakA1 ILE 118 HA 0.01 0.14 1.02 -0.75 4.18 4.59 1uakA1 ILE 118 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 1uakA1 ILE 118 HG12 -0.50 -0.03 -0.02 -0.04 1.49 0.90 1uakA1 ILE 118 HG13 -0.26 0.08 -0.39 -0.04 1.21 0.60 1uakA1 ILE 118 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 1uakA1 ILE 118 HD13 -0.71 0.01 -0.15 -0.04 0.88 -0.02 1uakA1 ASP 119 H -0.04 0.15 0.11 -0.55 8.40 8.08 1uakA1 ASP 119 HA 0.01 0.11 0.44 -0.75 4.63 4.43 1uakA1 ASP 119 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 1uakA1 ASP 119 HB3 -0.03 -0.06 0.12 -0.04 2.70 2.70 1uakA1 GLU 120 H 0.01 0.21 0.22 -0.55 8.60 8.50 1uakA1 GLU 120 HA -0.01 0.13 0.39 -0.75 4.29 4.04 1uakA1 GLU 120 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 1uakA1 GLU 120 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 1uakA1 GLU 120 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1uakA1 GLU 120 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1uakA1 ARG 121 H 0.00 0.06 -0.22 -0.55 8.46 7.74 1uakA1 ARG 121 HA -0.00 0.15 0.46 -0.75 4.34 4.19 1uakA1 ARG 121 HB2 0.00 -0.05 0.01 -0.04 1.90 1.83 1uakA1 ARG 121 HB3 0.00 0.08 0.01 -0.04 1.80 1.85 1uakA1 ARG 121 HG2 0.00 0.08 0.01 -0.04 1.67 1.72 1uakA1 ARG 121 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 1uakA1 ARG 121 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1uakA1 ARG 121 HD3 0.00 0.04 0.00 -0.04 3.22 3.23 1uakA1 LEU 122 H -0.04 0.25 -0.34 -0.55 8.37 7.70 1uakA1 LEU 122 HA -0.03 0.10 0.42 -0.75 4.35 4.08 1uakA1 LEU 122 HB2 -0.10 0.19 0.05 -0.04 1.64 1.75 1uakA1 LEU 122 HB3 -0.10 0.03 -0.10 -0.04 1.64 1.43 1uakA1 LEU 122 HG -0.04 -0.10 -0.01 -0.04 1.64 1.45 1uakA1 LEU 122 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 1uakA1 LEU 122 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 1uakA1 ILE 123 H -0.07 0.25 -0.27 -0.55 8.25 7.60 1uakA1 ILE 123 HA -0.06 0.02 0.39 -0.75 4.18 3.77 1uakA1 ILE 123 HB -0.02 0.18 0.13 -0.04 1.89 2.14 1uakA1 ILE 123 HG12 -0.23 -0.03 -0.07 -0.04 1.49 1.13 1uakA1 ILE 123 HG13 -0.18 0.00 -0.08 -0.04 1.21 0.92 1uakA1 ILE 123 HG23 0.04 0.01 -0.17 -0.04 0.93 0.78 1uakA1 ILE 123 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 1uakA1 GLN 124 H -0.01 0.26 -0.21 -0.55 8.47 7.97 1uakA1 GLN 124 HA 0.01 0.13 0.42 -0.75 4.36 4.16 1uakA1 GLN 124 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1uakA1 GLN 124 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 1uakA1 GLN 124 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1uakA1 GLN 124 HG3 0.00 0.11 0.07 -0.04 2.39 2.53 1uakA1 GLN 124 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1uakA1 GLN 124 HE22 0.00 0.03 -0.02 -0.04 7.69 7.67 1uakA1 THR 125 H -0.00 0.27 -0.22 -0.55 8.28 7.78 1uakA1 THR 125 HA 0.01 0.22 0.82 -0.75 4.39 4.68 1uakA1 THR 125 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1uakA1 THR 125 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1uakA1 GLU 126 H -0.00 0.41 -0.08 -0.55 8.60 8.38 1uakA1 GLU 126 HA 0.03 0.23 1.01 -0.75 4.29 4.81 1uakA1 GLU 126 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1uakA1 GLU 126 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1uakA1 GLU 126 HG2 0.02 -0.10 -0.23 -0.04 2.34 1.99 1uakA1 GLU 126 HG3 -0.03 -0.12 -0.06 -0.04 2.34 2.10 1uakA1 ILE 127 H 0.01 0.26 0.05 -0.55 8.25 8.02 1uakA1 ILE 127 HA 0.06 0.09 0.75 -0.75 4.18 4.32 1uakA1 ILE 127 HB 0.04 0.21 0.14 -0.04 1.89 2.24 1uakA1 ILE 127 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.35 1uakA1 ILE 127 HG13 -0.05 -0.11 -0.10 -0.04 1.21 0.91 1uakA1 ILE 127 HG23 0.15 -0.04 -0.24 -0.04 0.93 0.76 1uakA1 ILE 127 HD13 0.04 0.01 -0.32 -0.04 0.88 0.57 1uakA1 ASP 128 H 0.09 0.48 0.35 -0.55 8.40 8.77 1uakA1 ASP 128 HA 0.05 0.14 0.71 -0.75 4.63 4.78 1uakA1 ASP 128 HB2 0.10 0.07 0.25 -0.04 2.71 3.08 1uakA1 ASP 128 HB3 0.08 -0.02 0.06 -0.04 2.70 2.78 1uakA1 GLU 129 H 0.15 0.45 0.32 -0.55 8.60 8.97 1uakA1 GLU 129 HA 0.06 0.17 0.82 -0.75 4.29 4.59 1uakA1 GLU 129 HB2 0.40 -0.03 -0.04 -0.04 2.09 2.37 1uakA1 GLU 129 HB3 0.17 0.01 -0.04 -0.04 1.99 2.08 1uakA1 GLU 129 HG2 0.08 0.06 -0.03 -0.04 2.34 2.41 1uakA1 GLU 129 HG3 0.14 -0.05 -0.54 -0.04 2.34 1.84 1uakA1 GLU 130 H -0.05 0.22 0.18 -0.55 8.60 8.40 1uakA1 GLU 130 HA 0.15 0.24 0.99 -0.75 4.29 4.92 1uakA1 GLU 130 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1uakA1 GLU 130 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.85 1uakA1 GLU 130 HG2 0.28 0.00 -0.06 -0.04 2.34 2.52 1uakA1 GLU 130 HG3 0.11 0.03 -0.15 -0.04 2.34 2.28 1uakA1 TRP 131 H 0.20 0.56 0.34 -0.55 7.97 8.52 1uakA1 TRP 131 HA -0.04 0.21 0.99 -0.75 4.62 5.03 1uakA1 TRP 131 HB2 -0.03 -0.06 -0.03 -0.04 3.23 3.08 1uakA1 TRP 131 HB3 -0.03 0.06 -0.08 -0.04 3.23 3.13 1uakA1 TRP 131 HD1 0.01 -0.03 -0.46 -0.04 7.22 6.70 1uakA1 TRP 131 HE1 0.01 0.01 -0.15 -0.04 10.20 10.03 1uakA1 TRP 131 HE3 -0.03 0.07 -0.10 -0.04 7.59 7.49 1uakA1 TRP 131 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.36 1uakA1 TRP 131 HZ3 -0.02 -0.12 -0.09 -0.04 7.13 6.85 1uakA1 TRP 131 HH2 -0.02 -0.03 0.00 -0.04 7.19 7.11 1uakA1 SER 132 H 0.09 0.78 0.04 -0.55 8.46 8.82 1uakA1 SER 132 HA -0.02 0.04 0.82 -0.75 4.49 4.57 1uakA1 SER 132 HB2 -0.08 0.17 0.03 -0.04 3.95 4.03 1uakA1 SER 132 HB3 -0.06 0.07 -0.23 -0.04 3.93 3.67 1uakA1 ILE 133 H -0.07 0.14 0.12 -0.55 8.25 7.90 1uakA1 ILE 133 HA 0.03 0.19 0.87 -0.75 4.18 4.52 1uakA1 ILE 133 HB 0.06 0.04 0.10 -0.04 1.89 2.05 1uakA1 ILE 133 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 1uakA1 ILE 133 HG13 -0.00 0.06 -0.22 -0.04 1.21 1.01 1uakA1 ILE 133 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1uakA1 ILE 133 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 1uakA1 GLY 134 H -0.26 0.12 -0.07 -0.55 8.43 7.68 1uakA1 GLY 134 HA2 -0.17 0.10 0.29 -0.51 4.01 3.73 1uakA1 GLY 134 HA3 -0.55 0.12 0.39 -0.51 4.01 3.45 1uakA1 ASP 135 H -0.13 0.19 0.06 -0.55 8.40 7.97 1uakA1 ASP 135 HA -0.16 0.18 0.68 -0.75 4.63 4.57 1uakA1 ASP 135 HB2 0.00 -0.01 0.21 -0.04 2.71 2.87 1uakA1 ASP 135 HB3 -0.02 0.02 0.18 -0.04 2.70 2.85 1uakA1 TYR 136 H -0.48 0.61 -0.05 -0.55 8.29 7.82 1uakA1 TYR 136 HA -0.00 0.11 0.53 -0.75 4.56 4.44 1uakA1 TYR 136 HB2 -0.01 0.01 -0.03 -0.04 3.06 2.99 1uakA1 TYR 136 HB3 -0.01 0.11 -0.05 -0.04 2.98 2.99 1uakA1 TYR 136 HD2 -0.01 0.03 -0.39 -0.04 7.15 6.74 1uakA1 TYR 136 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1uakA1 VAL 137 H 0.13 0.18 0.12 -0.55 8.24 8.12 1uakA1 VAL 137 HA 0.04 0.17 1.02 -0.75 4.13 4.61 1uakA1 VAL 137 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1uakA1 VAL 137 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1uakA1 VAL 137 HG23 0.02 0.00 -0.10 -0.04 0.95 0.84 1uakA1 LEU 138 H 0.05 0.17 0.17 -0.55 8.37 8.22 1uakA1 LEU 138 HA 0.04 0.19 0.85 -0.75 4.35 4.68 1uakA1 LEU 138 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1uakA1 LEU 138 HB3 0.03 -0.12 0.16 -0.04 1.64 1.66 1uakA1 LEU 138 HG 0.20 0.04 -0.18 -0.04 1.64 1.66 1uakA1 LEU 138 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 1uakA1 LEU 138 HD23 0.07 0.05 -0.20 -0.04 0.89 0.78 1uakA1 THR 139 H 0.00 0.13 0.17 -0.55 8.28 8.03 1uakA1 THR 139 HA 0.01 0.18 0.48 -0.75 4.39 4.30 1uakA1 THR 139 HB -0.02 -0.01 0.13 -0.04 4.32 4.39 1uakA1 THR 139 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 1uakA1 GLY 140 H 0.01 0.12 -0.10 -0.55 8.43 7.90 1uakA1 GLY 140 HA2 0.02 0.33 0.68 -0.51 4.01 4.53 1uakA1 GLY 140 HA3 0.03 -0.07 0.36 -0.51 4.01 3.82 1uakA1 GLY 141 H 0.06 0.58 0.24 -0.55 8.43 8.77 1uakA1 GLY 141 HA2 0.01 0.16 0.59 -0.51 4.01 4.25 1uakA1 GLY 141 HA3 0.05 0.02 0.48 -0.51 4.01 4.04 1uakA1 GLU 142 H 0.05 0.06 -0.28 -0.55 8.60 7.89 1uakA1 GLU 142 HA 0.13 0.13 0.38 -0.75 4.29 4.18 1uakA1 GLU 142 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.03 1uakA1 GLU 142 HB3 -0.30 0.07 -0.10 -0.04 1.99 1.62 1uakA1 GLU 142 HG2 0.18 0.07 -0.03 -0.04 2.34 2.52 1uakA1 GLU 142 HG3 0.34 0.06 -0.05 -0.04 2.34 2.65 1uakA1 LEU 143 H -0.05 0.12 -0.11 -0.55 8.37 7.78 1uakA1 LEU 143 HA -0.11 0.09 0.40 -0.75 4.35 3.97 1uakA1 LEU 143 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1uakA1 LEU 143 HB3 -0.03 0.05 -0.05 -0.04 1.64 1.57 1uakA1 LEU 143 HG -0.09 -0.08 0.01 -0.04 1.64 1.44 1uakA1 LEU 143 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.84 1uakA1 LEU 143 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 1uakA1 PRO 144 HA 0.02 0.07 0.39 -0.51 4.44 4.41 1uakA1 PRO 144 HB2 0.01 0.12 0.04 -0.04 2.28 2.41 1uakA1 PRO 144 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 1uakA1 PRO 144 HG2 0.00 0.08 0.05 -0.04 2.03 2.13 1uakA1 PRO 144 HG3 0.04 0.02 0.00 -0.04 2.03 2.06 1uakA1 PRO 144 HD2 0.01 -0.12 -0.48 -0.04 3.68 3.05 1uakA1 PRO 144 HD3 0.01 0.03 0.05 -0.04 3.65 3.70 1uakA1 ALA 145 H 0.05 0.51 -0.28 -0.55 8.40 8.13 1uakA1 ALA 145 HA 0.05 0.04 0.38 -0.75 4.34 4.06 1uakA1 ALA 145 HB3 0.21 0.02 0.03 -0.04 1.41 1.63 1uakA1 MET 146 H -0.01 0.60 -0.10 -0.55 8.47 8.40 1uakA1 MET 146 HA 0.08 0.05 0.40 -0.75 4.52 4.30 1uakA1 MET 146 HB2 -0.11 0.05 0.10 -0.04 2.15 2.15 1uakA1 MET 146 HB3 -0.06 -0.02 -0.05 -0.04 2.03 1.86 1uakA1 MET 146 HG2 -0.07 -0.00 -0.04 -0.04 2.63 2.48 1uakA1 MET 146 HG3 -0.59 0.10 -0.04 -0.04 2.56 1.98 1uakA1 MET 146 HE3 -0.38 -0.03 -0.23 -0.04 2.10 1.41 1uakA1 THR 147 H -0.01 0.53 -0.30 -0.55 8.28 7.95 1uakA1 THR 147 HA -0.01 0.01 0.36 -0.75 4.39 4.00 1uakA1 THR 147 HB 0.01 0.12 0.13 -0.04 4.32 4.54 1uakA1 THR 147 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 1uakA1 LEU 148 H -0.01 0.47 -0.24 -0.55 8.37 8.04 1uakA1 LEU 148 HA -0.06 0.00 0.35 -0.75 4.35 3.89 1uakA1 LEU 148 HB2 -0.06 0.02 0.05 -0.04 1.64 1.62 1uakA1 LEU 148 HB3 -0.05 0.11 0.09 -0.04 1.64 1.75 1uakA1 LEU 148 HG -0.26 -0.04 -0.06 -0.04 1.64 1.24 1uakA1 LEU 148 HD13 -0.26 -0.02 -0.12 -0.04 0.93 0.49 1uakA1 LEU 148 HD23 -0.17 0.00 -0.29 -0.04 0.89 0.40 1uakA1 ILE 149 H 0.00 0.57 -0.15 -0.55 8.25 8.12 1uakA1 ILE 149 HA -0.02 0.06 0.29 -0.75 4.18 3.75 1uakA1 ILE 149 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1uakA1 ILE 149 HG12 -0.03 0.02 -0.08 -0.04 1.49 1.36 1uakA1 ILE 149 HG13 0.02 0.16 0.02 -0.04 1.21 1.37 1uakA1 ILE 149 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 1uakA1 ILE 149 HD13 0.09 -0.04 -0.17 -0.04 0.88 0.72 1uakA1 ASP 150 H 0.00 0.65 -0.17 -0.55 8.40 8.33 1uakA1 ASP 150 HA 0.00 0.00 0.35 -0.75 4.63 4.23 1uakA1 ASP 150 HB2 -0.00 0.01 0.08 -0.04 2.71 2.75 1uakA1 ASP 150 HB3 -0.01 0.07 0.11 -0.04 2.70 2.83 1uakA1 ALA 151 H -0.01 0.53 -0.23 -0.55 8.40 8.14 1uakA1 ALA 151 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 1uakA1 ALA 151 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1uakA1 VAL 152 H 0.00 0.56 -0.15 -0.55 8.24 8.11 1uakA1 VAL 152 HA 0.15 0.04 0.36 -0.75 4.13 3.93 1uakA1 VAL 152 HB -0.00 0.04 -0.07 -0.04 2.12 2.04 1uakA1 VAL 152 HG13 -0.11 0.05 -0.05 -0.04 0.97 0.83 1uakA1 VAL 152 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.89 1uakA1 ALA 153 H 0.03 0.60 -0.20 -0.55 8.40 8.29 1uakA1 ALA 153 HA 0.04 0.05 0.30 -0.75 4.34 3.98 1uakA1 ALA 153 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1uakA1 ARG 154 H 0.02 0.38 -0.51 -0.55 8.46 7.79 1uakA1 ARG 154 HA -0.08 -0.04 0.32 -0.75 4.34 3.78 1uakA1 ARG 154 HB2 -0.18 0.21 0.01 -0.04 1.90 1.90 1uakA1 ARG 154 HB3 -0.26 -0.09 -0.04 -0.04 1.80 1.36 1uakA1 ARG 154 HG2 -0.07 -0.11 -0.05 -0.04 1.67 1.40 1uakA1 ARG 154 HG3 -0.04 0.30 0.03 -0.04 1.67 1.93 1uakA1 ARG 154 HD2 -0.04 -0.09 -0.07 -0.04 3.22 2.98 1uakA1 ARG 154 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 1uakA1 PHE 155 H 0.17 0.60 -0.41 -0.55 8.34 8.14 1uakA1 PHE 155 HA -0.01 0.04 0.63 -0.75 4.62 4.52 1uakA1 PHE 155 HB2 -0.02 0.22 0.10 -0.04 3.15 3.40 1uakA1 PHE 155 HB3 -0.02 -0.03 0.10 -0.04 3.06 3.07 1uakA1 PHE 155 HD2 -0.02 0.09 0.01 -0.04 7.28 7.32 1uakA1 PHE 155 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.23 1uakA1 PHE 155 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.20 1uakA1 ILE 156 H 0.05 0.41 -0.35 -0.55 8.25 7.81 1uakA1 ILE 156 HA 0.01 0.15 0.60 -0.75 4.18 4.19 1uakA1 ILE 156 HB 0.04 0.02 0.13 -0.04 1.89 2.03 1uakA1 ILE 156 HG12 0.06 0.08 -0.07 -0.04 1.49 1.52 1uakA1 ILE 156 HG13 0.07 0.02 -0.03 -0.04 1.21 1.23 1uakA1 ILE 156 HG23 0.07 0.04 -0.08 -0.04 0.93 0.92 1uakA1 ILE 156 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1uakA1 PRO 157 HA -0.02 -0.06 0.41 -0.51 4.44 4.26 1uakA1 PRO 157 HB2 -0.14 0.02 0.12 -0.04 2.28 2.23 1uakA1 PRO 157 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 1uakA1 PRO 157 HG2 -0.16 0.01 0.12 -0.04 2.03 1.96 1uakA1 PRO 157 HG3 -0.05 0.04 0.12 -0.04 2.03 2.09 1uakA1 PRO 157 HD2 -0.31 0.08 0.23 -0.04 3.68 3.65 1uakA1 PRO 157 HD3 -0.07 0.34 0.37 -0.04 3.65 4.26 1uakA1 GLY 158 H 0.00 0.08 0.15 -0.55 8.43 8.11 1uakA1 GLY 158 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1uakA1 GLY 158 HA3 0.06 0.18 0.69 -0.51 4.01 4.44 1uakA1 VAL 159 H 0.02 0.57 -0.29 -0.55 8.24 7.99 1uakA1 VAL 159 HA 0.02 0.00 0.37 -0.75 4.13 3.77 1uakA1 VAL 159 HB -0.01 0.12 0.11 -0.04 2.12 2.29 1uakA1 VAL 159 HG13 -0.01 -0.05 -0.29 -0.04 0.97 0.58 1uakA1 VAL 159 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1uakA1 LEU 160 H -0.02 0.11 -0.16 -0.55 8.37 7.76 1uakA1 LEU 160 HA -0.02 0.14 0.52 -0.75 4.35 4.24 1uakA1 LEU 160 HB2 -0.06 0.13 0.10 -0.04 1.64 1.76 1uakA1 LEU 160 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.62 1uakA1 LEU 160 HG -0.05 -0.06 0.10 -0.04 1.64 1.59 1uakA1 LEU 160 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 1uakA1 LEU 160 HD23 -0.13 0.06 -0.01 -0.04 0.89 0.77 1uakA1 SER 170 HA 0.12 -0.06 0.18 -0.75 4.49 3.99 1uakA1 SER 170 HB2 0.37 0.03 -0.03 -0.04 3.95 4.28 1uakA1 SER 170 HB3 0.34 -0.04 0.09 -0.04 3.93 4.28 1uakA1 PHE 171 H -0.01 0.59 0.16 -0.55 8.34 8.53 1uakA1 PHE 171 HA 0.04 -0.05 0.30 -0.75 4.62 4.15 1uakA1 PHE 171 HB2 0.06 0.28 -0.14 -0.04 3.15 3.31 1uakA1 PHE 171 HB3 0.05 -0.07 0.13 -0.04 3.06 3.13 1uakA1 PHE 171 HD2 0.04 -0.06 -0.20 -0.04 7.28 7.02 1uakA1 PHE 171 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1uakA1 PHE 171 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 1uakA1 ALA 172 H 0.13 0.13 -0.84 -0.55 8.40 7.28 1uakA1 ALA 172 HA 0.14 0.14 0.37 -0.75 4.34 4.23 1uakA1 ALA 172 HB3 0.08 0.02 0.01 -0.04 1.41 1.47 1uakA1 ASP 173 H 0.04 -0.01 -0.29 -0.55 8.40 7.59 1uakA1 ASP 173 HA 0.04 0.25 0.75 -0.75 4.63 4.92 1uakA1 ASP 173 HB2 0.00 -0.04 -0.04 -0.04 2.71 2.58 1uakA1 ASP 173 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1uakA1 GLY 174 H 0.07 0.41 -0.64 -0.55 8.43 7.73 1uakA1 GLY 174 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 1uakA1 GLY 174 HA3 0.02 0.15 0.42 -0.51 4.01 4.10 1uakA1 LEU 175 H -0.09 -0.14 -0.27 -0.55 8.37 7.32 1uakA1 LEU 175 HA -0.19 0.25 0.87 -0.75 4.35 4.53 1uakA1 LEU 175 HB2 -0.08 -0.11 -0.15 -0.04 1.64 1.27 1uakA1 LEU 175 HB3 -0.10 0.12 -0.08 -0.04 1.64 1.54 1uakA1 LEU 175 HG -0.04 0.16 -0.46 -0.04 1.64 1.25 1uakA1 LEU 175 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1uakA1 LEU 175 HD23 -0.05 0.04 -0.15 -0.04 0.89 0.69 1uakA1 LEU 176 H -0.20 0.17 0.12 -0.55 8.37 7.91 1uakA1 LEU 176 HA -0.32 0.01 0.49 -0.75 4.35 3.77 1uakA1 LEU 176 HB2 -0.11 0.04 0.01 -0.04 1.64 1.54 1uakA1 LEU 176 HB3 -0.08 0.06 0.06 -0.04 1.64 1.64 1uakA1 LEU 176 HG -0.16 -0.03 0.04 -0.04 1.64 1.45 1uakA1 LEU 176 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.72 1uakA1 LEU 176 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 1uakA1 ASP 177 H -0.01 0.07 0.15 -0.55 8.40 8.08 1uakA1 ASP 177 HA -0.01 0.05 0.49 -0.75 4.63 4.40 1uakA1 ASP 177 HB2 0.10 -0.03 0.15 -0.04 2.71 2.89 1uakA1 ASP 177 HB3 0.10 0.06 0.02 -0.04 2.70 2.83 1uakA1 CYS 178 H -0.08 0.06 0.14 -0.55 8.50 8.07 1uakA1 CYS 178 HA -0.19 0.12 0.51 -0.75 4.58 4.27 1uakA1 CYS 178 HB2 -0.29 0.02 0.16 -0.04 2.97 2.82 1uakA1 CYS 178 HB3 -0.17 0.11 0.19 -0.04 2.97 3.05 1uakA1 PRO 179 HA -0.21 0.05 0.43 -0.51 4.44 4.21 1uakA1 PRO 179 HB2 0.24 -0.01 -0.03 -0.04 2.28 2.44 1uakA1 PRO 179 HB3 -0.11 0.05 0.09 -0.04 2.02 2.01 1uakA1 PRO 179 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 1uakA1 PRO 179 HG3 -0.05 0.07 0.05 -0.04 2.03 2.05 1uakA1 PRO 179 HD2 -0.29 0.06 0.17 -0.04 3.68 3.58 1uakA1 PRO 179 HD3 -0.21 0.13 0.16 -0.04 3.65 3.68 1uakA1 HIS 180 H -0.23 0.18 0.20 -0.55 8.41 8.01 1uakA1 HIS 180 HA 0.04 0.17 0.86 -0.75 4.63 4.95 1uakA1 HIS 180 HB2 -0.07 -0.03 0.02 -0.04 3.26 3.14 1uakA1 HIS 180 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.17 1uakA1 HIS 180 HD2 -0.02 -0.06 -0.03 -0.04 6.97 6.81 1uakA1 HIS 180 HE1 0.04 -0.07 -0.03 -0.04 7.75 7.65 1uakA1 TYR 181 H 0.19 0.25 0.16 -0.55 8.29 8.34 1uakA1 TYR 181 HA 0.05 0.16 0.78 -0.75 4.56 4.80 1uakA1 TYR 181 HB2 -0.03 -0.05 -0.03 -0.04 3.06 2.90 1uakA1 TYR 181 HB3 -0.01 0.10 -0.03 -0.04 2.98 3.00 1uakA1 TYR 181 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 1uakA1 TYR 181 HE2 0.21 0.01 -0.10 -0.04 6.85 6.92 1uakA1 THR 182 H 0.12 0.32 0.12 -0.55 8.28 8.29 1uakA1 THR 182 HA 0.05 0.12 0.61 -0.75 4.39 4.42 1uakA1 THR 182 HB 0.04 0.02 -0.13 -0.04 4.32 4.21 1uakA1 THR 182 HG23 0.03 0.07 -0.12 -0.04 1.22 1.15 1uakA1 ARG 183 H 0.02 0.06 0.09 -0.55 8.46 8.08 1uakA1 ARG 183 HA 0.01 -0.04 0.24 -0.75 4.34 3.79 1uakA1 ARG 183 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 1uakA1 ARG 183 HB3 0.01 -0.01 0.05 -0.04 1.80 1.80 1uakA1 ARG 183 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1uakA1 ARG 183 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1uakA1 ARG 183 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1uakA1 ARG 183 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1uakA1 PRO 184 HA 0.00 -0.02 0.36 -0.51 4.44 4.27 1uakA1 PRO 184 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 1uakA1 PRO 184 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1uakA1 PRO 184 HG2 0.01 0.09 -0.25 -0.04 2.03 1.84 1uakA1 PRO 184 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1uakA1 PRO 184 HD2 0.02 0.13 0.30 -0.04 3.68 4.09 1uakA1 PRO 184 HD3 0.01 0.06 0.12 -0.04 3.65 3.80 1uakA1 GLU 185 H -0.01 0.10 0.11 -0.55 8.60 8.26 1uakA1 GLU 185 HA -0.03 0.09 0.35 -0.75 4.29 3.94 1uakA1 GLU 185 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.10 1uakA1 GLU 185 HB3 -0.04 0.02 0.02 -0.04 1.99 1.94 1uakA1 GLU 185 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 1uakA1 GLU 185 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 1uakA1 VAL 186 H -0.01 0.05 -0.21 -0.55 8.24 7.53 1uakA1 VAL 186 HA -0.01 0.41 0.86 -0.75 4.13 4.64 1uakA1 VAL 186 HB -0.01 -0.06 0.01 -0.04 2.12 2.02 1uakA1 VAL 186 HG13 -0.00 -0.03 -0.37 -0.04 0.97 0.52 1uakA1 VAL 186 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 1uakA1 LEU 187 H 0.02 0.94 0.14 -0.55 8.37 8.92 1uakA1 LEU 187 HA 0.01 0.08 0.92 -0.75 4.35 4.61 1uakA1 LEU 187 HB2 0.03 0.10 -0.12 -0.04 1.64 1.62 1uakA1 LEU 187 HB3 0.04 0.06 0.11 -0.04 1.64 1.80 1uakA1 LEU 187 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 1uakA1 LEU 187 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1uakA1 LEU 187 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1uakA1 GLU 188 H 0.01 0.18 0.09 -0.55 8.60 8.33 1uakA1 GLU 188 HA 0.01 0.03 0.33 -0.75 4.29 3.90 1uakA1 GLU 188 HB2 0.02 0.17 -0.09 -0.04 2.09 2.15 1uakA1 GLU 188 HB3 0.01 0.02 0.23 -0.04 1.99 2.21 1uakA1 GLU 188 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 1uakA1 GLU 188 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1uakA1 GLY 189 H 0.00 0.05 -0.27 -0.55 8.43 7.67 1uakA1 GLY 189 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 1uakA1 GLY 189 HA3 0.00 0.12 0.38 -0.51 4.01 4.00 1uakA1 LEU 190 H 0.01 0.46 -0.82 -0.55 8.37 7.48 1uakA1 LEU 190 HA 0.01 0.09 0.76 -0.75 4.35 4.46 1uakA1 LEU 190 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 1uakA1 LEU 190 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1uakA1 LEU 190 HG 0.02 0.14 -0.03 -0.04 1.64 1.74 1uakA1 LEU 190 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 1uakA1 LEU 190 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1uakA1 THR 191 H -0.02 0.13 0.16 -0.55 8.28 8.00 1uakA1 THR 191 HA -0.04 0.28 0.90 -0.75 4.39 4.78 1uakA1 THR 191 HB -0.07 0.03 0.09 -0.04 4.32 4.32 1uakA1 THR 191 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.08 1uakA1 VAL 192 H -0.12 0.28 0.22 -0.55 8.24 8.08 1uakA1 VAL 192 HA -0.53 0.12 0.51 -0.75 4.13 3.48 1uakA1 VAL 192 HB -0.18 -0.08 0.02 -0.04 2.12 1.84 1uakA1 VAL 192 HG13 -0.41 0.02 -0.19 -0.04 0.97 0.35 1uakA1 VAL 192 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 1uakA1 PRO 193 HA -0.20 0.13 0.42 -0.51 4.44 4.28 1uakA1 PRO 193 HB2 -0.72 -0.11 0.09 -0.04 2.28 1.49 1uakA1 PRO 193 HB3 -0.23 0.03 0.07 -0.04 2.02 1.84 1uakA1 PRO 193 HG2 -0.13 0.05 0.04 -0.04 2.03 1.95 1uakA1 PRO 193 HG3 -0.10 0.10 0.06 -0.04 2.03 2.04 1uakA1 PRO 193 HD2 -1.34 0.05 0.13 -0.04 3.68 2.48 1uakA1 PRO 193 HD3 -1.06 0.25 0.19 -0.04 3.65 2.99 1uakA1 PRO 194 HA -0.16 0.10 0.34 -0.51 4.44 4.21 1uakA1 PRO 194 HB2 -0.10 -0.04 0.06 -0.04 2.28 2.16 1uakA1 PRO 194 HB3 -0.10 0.04 0.05 -0.04 2.02 1.97 1uakA1 PRO 194 HG2 -0.06 0.04 0.08 -0.04 2.03 2.04 1uakA1 PRO 194 HG3 -0.09 0.09 0.10 -0.04 2.03 2.09 1uakA1 PRO 194 HD2 -0.10 0.05 0.18 -0.04 3.68 3.77 1uakA1 PRO 194 HD3 -0.12 0.24 0.21 -0.04 3.65 3.94 1uakA1 VAL 195 H -0.23 0.14 -0.27 -0.55 8.24 7.33 1uakA1 VAL 195 HA -0.20 0.03 0.32 -0.75 4.13 3.53 1uakA1 VAL 195 HB -0.13 0.03 0.04 -0.04 2.12 2.01 1uakA1 VAL 195 HG13 -0.69 0.02 -0.12 -0.04 0.97 0.14 1uakA1 VAL 195 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.70 1uakA1 LEU 196 H -0.46 0.50 -0.29 -0.55 8.37 7.57 1uakA1 LEU 196 HA -0.28 0.01 0.42 -0.75 4.35 3.75 1uakA1 LEU 196 HB2 -0.38 0.16 -0.03 -0.04 1.64 1.35 1uakA1 LEU 196 HB3 -0.24 -0.00 0.04 -0.04 1.64 1.39 1uakA1 LEU 196 HG -1.09 -0.07 -0.01 -0.04 1.64 0.43 1uakA1 LEU 196 HD13 -0.53 0.02 -0.04 -0.04 0.93 0.34 1uakA1 LEU 196 HD23 -0.55 -0.01 -0.04 -0.04 0.89 0.26 1uakA1 MET 197 H -0.22 0.51 -0.39 -0.55 8.47 7.83 1uakA1 MET 197 HA -0.12 0.17 0.84 -0.75 4.52 4.67 1uakA1 MET 197 HB2 -0.14 0.09 0.02 -0.04 2.15 2.08 1uakA1 MET 197 HB3 -0.10 -0.04 0.12 -0.04 2.03 1.97 1uakA1 MET 197 HG2 -0.10 0.02 -0.14 -0.04 2.63 2.37 1uakA1 MET 197 HG3 -0.17 -0.02 -0.30 -0.04 2.56 2.03 1uakA1 MET 197 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 1uakA1 SER 198 H -0.22 0.33 -0.27 -0.55 8.46 7.76 1uakA1 SER 198 HA -0.23 0.16 0.56 -0.75 4.49 4.22 1uakA1 SER 198 HB2 -0.96 -0.02 0.08 -0.04 3.95 3.00 1uakA1 SER 198 HB3 -0.35 0.04 0.06 -0.04 3.93 3.65 1uakA1 GLY 199 H -0.13 0.19 -0.20 -0.55 8.43 7.74 1uakA1 GLY 199 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1uakA1 GLY 199 HA3 0.01 0.18 0.52 -0.51 4.01 4.21 1uakA1 HIS 200 H -0.10 0.10 -0.35 -0.55 8.41 7.52 1uakA1 HIS 200 HA 0.04 0.15 0.59 -0.75 4.63 4.65 1uakA1 HIS 200 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 1uakA1 HIS 200 HB3 0.03 -0.11 0.08 -0.04 3.20 3.15 1uakA1 HIS 200 HD2 0.00 0.06 -0.32 -0.04 6.97 6.67 1uakA1 HIS 200 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1uakA1 HIS 201 H 0.20 0.39 0.18 -0.55 8.41 8.64 1uakA1 HIS 201 HA 0.05 0.09 0.28 -0.75 4.63 4.30 1uakA1 HIS 201 HB2 0.04 0.12 0.14 -0.04 3.26 3.53 1uakA1 HIS 201 HB3 0.04 -0.05 0.13 -0.04 3.20 3.27 1uakA1 HIS 201 HD2 0.03 0.04 0.01 -0.04 6.97 7.01 1uakA1 HIS 201 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1uakA1 GLU 202 H 0.17 0.12 -0.11 -0.55 8.60 8.24 1uakA1 GLU 202 HA 0.19 0.11 0.45 -0.75 4.29 4.28 1uakA1 GLU 202 HB2 0.08 0.04 0.09 -0.04 2.09 2.26 1uakA1 GLU 202 HB3 0.07 -0.02 0.05 -0.04 1.99 2.06 1uakA1 GLU 202 HG2 0.04 0.04 -0.02 -0.04 2.34 2.37 1uakA1 GLU 202 HG3 0.06 0.00 -0.17 -0.04 2.34 2.19 1uakA1 GLU 203 H 0.13 0.10 -0.20 -0.55 8.60 8.09 1uakA1 GLU 203 HA 0.11 0.06 0.45 -0.75 4.29 4.15 1uakA1 GLU 203 HB2 0.17 0.07 0.11 -0.04 2.09 2.40 1uakA1 GLU 203 HB3 0.12 0.01 0.00 -0.04 1.99 2.08 1uakA1 GLU 203 HG2 0.09 -0.06 0.02 -0.04 2.34 2.35 1uakA1 GLU 203 HG3 0.16 0.05 0.02 -0.04 2.34 2.53 1uakA1 ILE 204 H 0.07 0.61 -0.18 -0.55 8.25 8.21 1uakA1 ILE 204 HA 0.06 0.01 0.35 -0.75 4.18 3.85 1uakA1 ILE 204 HB -0.06 0.10 0.08 -0.04 1.89 1.97 1uakA1 ILE 204 HG12 -0.12 -0.02 -0.09 -0.04 1.49 1.22 1uakA1 ILE 204 HG13 -0.03 0.06 -0.03 -0.04 1.21 1.17 1uakA1 ILE 204 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1uakA1 ILE 204 HD13 -0.07 -0.04 -0.16 -0.04 0.88 0.56 1uakA1 ARG 205 H 0.06 0.51 -0.15 -0.55 8.46 8.33 1uakA1 ARG 205 HA 0.07 0.04 0.40 -0.75 4.34 4.09 1uakA1 ARG 205 HB2 0.09 0.06 0.14 -0.04 1.90 2.15 1uakA1 ARG 205 HB3 0.11 0.10 0.18 -0.04 1.80 2.15 1uakA1 ARG 205 HG2 0.07 -0.05 -0.19 -0.04 1.67 1.46 1uakA1 ARG 205 HG3 0.08 0.00 0.03 -0.04 1.67 1.74 1uakA1 ARG 205 HD2 0.08 -0.00 -0.02 -0.04 3.22 3.24 1uakA1 ARG 205 HD3 0.15 0.01 -0.00 -0.04 3.22 3.33 1uakA1 LYS 206 H 0.11 0.49 -0.15 -0.55 8.42 8.32 1uakA1 LYS 206 HA 0.06 -0.01 0.44 -0.75 4.32 4.06 1uakA1 LYS 206 HB2 0.11 0.11 0.14 -0.04 1.87 2.19 1uakA1 LYS 206 HB3 0.07 -0.04 0.02 -0.04 1.79 1.80 1uakA1 LYS 206 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 1uakA1 LYS 206 HG3 0.07 0.15 0.09 -0.04 1.46 1.74 1uakA1 LYS 206 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 1uakA1 LYS 206 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 1uakA1 LYS 206 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 1uakA1 LYS 206 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.92 1uakA1 TRP 207 H 0.29 0.57 -0.18 -0.55 7.97 8.09 1uakA1 TRP 207 HA 0.01 0.00 0.42 -0.75 4.62 4.30 1uakA1 TRP 207 HB2 0.01 0.02 0.10 -0.04 3.23 3.32 1uakA1 TRP 207 HB3 0.01 0.14 0.15 -0.04 3.23 3.49 1uakA1 TRP 207 HD1 0.01 -0.01 0.00 -0.04 7.22 7.18 1uakA1 TRP 207 HE1 0.01 0.01 -0.01 -0.04 10.20 10.18 1uakA1 TRP 207 HE3 0.02 0.06 -0.19 -0.04 7.59 7.44 1uakA1 TRP 207 HZ2 0.10 0.01 -0.01 -0.04 7.44 7.50 1uakA1 TRP 207 HZ3 0.04 0.15 -0.03 -0.04 7.13 7.24 1uakA1 TRP 207 HH2 0.27 0.04 -0.07 -0.04 7.19 7.39 1uakA1 ARG 208 H 0.31 0.55 -0.15 -0.55 8.46 8.62 1uakA1 ARG 208 HA -0.10 0.04 0.47 -0.75 4.34 3.99 1uakA1 ARG 208 HB2 0.13 0.12 0.17 -0.04 1.90 2.28 1uakA1 ARG 208 HB3 0.09 -0.05 0.03 -0.04 1.80 1.83 1uakA1 ARG 208 HG2 0.44 0.02 0.04 -0.04 1.67 2.13 1uakA1 ARG 208 HG3 0.52 0.09 0.08 -0.04 1.67 2.32 1uakA1 ARG 208 HD2 0.12 -0.01 -0.07 -0.04 3.22 3.22 1uakA1 ARG 208 HD3 0.14 -0.02 -0.00 -0.04 3.22 3.30 1uakA1 LEU 209 H 0.02 0.50 -0.10 -0.55 8.37 8.24 1uakA1 LEU 209 HA -0.04 0.03 0.43 -0.75 4.35 4.02 1uakA1 LEU 209 HB2 0.01 0.06 0.11 -0.04 1.64 1.79 1uakA1 LEU 209 HB3 -0.00 0.06 0.14 -0.04 1.64 1.80 1uakA1 LEU 209 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 1uakA1 LEU 209 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1uakA1 LEU 209 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1uakA1 LYS 210 H -0.09 0.65 -0.12 -0.55 8.42 8.30 1uakA1 LYS 210 HA -0.10 -0.03 0.37 -0.75 4.32 3.81 1uakA1 LYS 210 HB2 -0.07 0.02 0.14 -0.04 1.87 1.93 1uakA1 LYS 210 HB3 -0.20 0.11 0.16 -0.04 1.79 1.82 1uakA1 LYS 210 HG2 -0.13 -0.01 -0.12 -0.04 1.46 1.16 1uakA1 LYS 210 HG3 -0.08 0.06 0.05 -0.04 1.46 1.45 1uakA1 LYS 210 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1uakA1 LYS 210 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1uakA1 LYS 210 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 1uakA1 LYS 210 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1uakA1 GLN 211 H -0.44 0.61 -0.14 -0.55 8.47 7.96 1uakA1 GLN 211 HA -0.33 0.00 0.45 -0.75 4.36 3.73 1uakA1 GLN 211 HB2 -0.68 0.10 0.23 -0.04 2.15 1.77 1uakA1 GLN 211 HB3 -0.49 -0.04 0.06 -0.04 2.02 1.51 1uakA1 GLN 211 HG2 -1.70 0.13 0.11 -0.04 2.40 0.90 1uakA1 GLN 211 HG3 -2.58 -0.03 0.03 -0.04 2.39 -0.23 1uakA1 GLN 211 HE21 -0.13 0.00 -0.00 -0.04 6.97 6.80 1uakA1 GLN 211 HE22 -0.55 -0.01 -0.00 -0.04 7.69 7.09 1uakA1 SER 212 H -0.19 0.54 -0.20 -0.55 8.46 8.07 1uakA1 SER 212 HA -0.11 0.11 0.19 -0.75 4.49 3.92 1uakA1 SER 212 HB2 -0.08 -0.07 0.06 -0.04 3.95 3.82 1uakA1 SER 212 HB3 -0.08 0.09 0.18 -0.04 3.93 4.08 1uakA1 LEU 213 H -0.09 0.53 -0.17 -0.55 8.37 8.10 1uakA1 LEU 213 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 1uakA1 LEU 213 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 1uakA1 LEU 213 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.49 1uakA1 LEU 213 HG -0.06 0.10 0.05 -0.04 1.64 1.70 1uakA1 LEU 213 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.73 1uakA1 LEU 213 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1uakA1 GLN 214 H -0.06 0.67 -0.11 -0.55 8.47 8.43 1uakA1 GLN 214 HA 0.19 -0.01 0.40 -0.75 4.36 4.19 1uakA1 GLN 214 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 1uakA1 GLN 214 HB3 -0.04 0.08 0.20 -0.04 2.02 2.22 1uakA1 GLN 214 HG2 0.11 -0.02 -0.21 -0.04 2.40 2.25 1uakA1 GLN 214 HG3 0.24 -0.03 -0.00 -0.04 2.39 2.56 1uakA1 GLN 214 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.98 1uakA1 GLN 214 HE22 0.13 0.00 0.01 -0.04 7.69 7.79 1uakA1 ARG 215 H -0.05 0.83 -0.02 -0.55 8.46 8.67 1uakA1 ARG 215 HA -0.03 -0.00 0.43 -0.75 4.34 3.99 1uakA1 ARG 215 HB2 -0.08 0.16 0.10 -0.04 1.90 2.04 1uakA1 ARG 215 HB3 -0.06 -0.08 -0.01 -0.04 1.80 1.61 1uakA1 ARG 215 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.54 1uakA1 ARG 215 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.57 1uakA1 ARG 215 HD2 -0.12 -0.09 0.01 -0.04 3.22 2.98 1uakA1 ARG 215 HD3 -0.14 0.06 -0.17 -0.04 3.22 2.92 1uakA1 THR 216 H -0.02 0.65 -0.18 -0.55 8.28 8.17 1uakA1 THR 216 HA -0.05 -0.06 0.43 -0.75 4.39 3.96 1uakA1 THR 216 HB 0.00 0.13 0.13 -0.04 4.32 4.53 1uakA1 THR 216 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1uakA1 TRP 217 H 0.19 0.63 -0.14 -0.55 7.97 8.10 1uakA1 TRP 217 HA -0.07 -0.04 0.33 -0.75 4.62 4.09 1uakA1 TRP 217 HB2 -0.08 -0.03 0.11 -0.04 3.23 3.19 1uakA1 TRP 217 HB3 -0.10 0.12 0.20 -0.04 3.23 3.42 1uakA1 TRP 217 HD1 -0.07 -0.03 0.06 -0.04 7.22 7.13 1uakA1 TRP 217 HE1 -0.08 -0.03 -0.01 -0.04 10.20 10.03 1uakA1 TRP 217 HE3 -0.15 0.04 -0.01 -0.04 7.59 7.44 1uakA1 TRP 217 HZ2 -0.15 -0.02 -0.02 -0.04 7.44 7.21 1uakA1 TRP 217 HZ3 -0.37 0.01 -0.05 -0.04 7.13 6.68 1uakA1 TRP 217 HH2 -0.44 0.03 -0.00 -0.04 7.19 6.73 1uakA1 LEU 218 H -0.04 0.57 -0.11 -0.55 8.37 8.24 1uakA1 LEU 218 HA -0.72 0.05 0.49 -0.75 4.35 3.42 1uakA1 LEU 218 HB2 -0.13 0.03 0.12 -0.04 1.64 1.61 1uakA1 LEU 218 HB3 -0.25 -0.05 0.01 -0.04 1.64 1.31 1uakA1 LEU 218 HG -0.09 0.12 0.06 -0.04 1.64 1.68 1uakA1 LEU 218 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 1uakA1 LEU 218 HD23 -0.94 -0.01 -0.02 -0.04 0.89 -0.12 1uakA1 ARG 219 H -0.10 0.56 -0.05 -0.55 8.46 8.32 1uakA1 ARG 219 HA -0.10 0.15 0.89 -0.75 4.34 4.53 1uakA1 ARG 219 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 1uakA1 ARG 219 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.68 1uakA1 ARG 219 HG2 -0.07 -0.02 -0.05 -0.04 1.67 1.50 1uakA1 ARG 219 HG3 -0.07 0.08 0.07 -0.04 1.67 1.72 1uakA1 ARG 219 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1uakA1 ARG 219 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1uakA1 ARG 220 H -0.06 0.48 0.03 -0.55 8.46 8.36 1uakA1 ARG 220 HA -0.03 0.15 0.90 -0.75 4.34 4.60 1uakA1 ARG 220 HB2 -0.04 0.01 0.22 -0.04 1.90 2.05 1uakA1 ARG 220 HB3 -0.00 -0.14 0.19 -0.04 1.80 1.81 1uakA1 ARG 220 HG2 -0.02 -0.03 -0.37 -0.04 1.67 1.21 1uakA1 ARG 220 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.56 1uakA1 ARG 220 HD2 -0.00 0.23 0.07 -0.04 3.22 3.47 1uakA1 ARG 220 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1uakA1 PRO 221 HA 0.06 0.06 0.44 -0.51 4.44 4.49 1uakA1 PRO 221 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 1uakA1 PRO 221 HB3 -0.07 0.23 0.18 -0.04 2.02 2.33 1uakA1 PRO 221 HG2 -0.04 -0.11 0.04 -0.04 2.03 1.89 1uakA1 PRO 221 HG3 -0.11 0.07 0.03 -0.04 2.03 1.98 1uakA1 PRO 221 HD2 -0.07 0.16 -0.18 -0.04 3.68 3.55 1uakA1 PRO 221 HD3 -0.15 0.33 -0.32 -0.04 3.65 3.46 1uakA1 GLU 222 H -0.00 0.13 -0.34 -0.55 8.60 7.84 1uakA1 GLU 222 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1uakA1 GLU 222 HB2 0.02 0.03 -0.07 -0.04 2.09 2.04 1uakA1 GLU 222 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1uakA1 GLU 222 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1uakA1 GLU 222 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1uakA1 LEU 223 H 0.01 0.36 -0.17 -0.55 8.37 8.03 1uakA1 LEU 223 HA 0.02 -0.00 0.36 -0.75 4.35 3.98 1uakA1 LEU 223 HB2 -0.03 0.15 0.11 -0.04 1.64 1.83 1uakA1 LEU 223 HB3 -0.03 0.12 0.08 -0.04 1.64 1.77 1uakA1 LEU 223 HG 0.02 -0.05 0.09 -0.04 1.64 1.66 1uakA1 LEU 223 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1uakA1 LEU 223 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1uakA1 LEU 224 H 0.03 0.31 -0.42 -0.55 8.37 7.73 1uakA1 LEU 224 HA 0.01 0.08 0.46 -0.75 4.35 4.15 1uakA1 LEU 224 HB2 0.06 0.20 0.11 -0.04 1.64 1.98 1uakA1 LEU 224 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.55 1uakA1 LEU 224 HG 0.05 0.01 -0.14 -0.04 1.64 1.51 1uakA1 LEU 224 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 1uakA1 LEU 224 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1uakA1 GLU 225 H 0.03 0.28 -0.10 -0.55 8.60 8.27 1uakA1 GLU 225 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1uakA1 GLU 225 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 1uakA1 GLU 225 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1uakA1 GLU 225 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 1uakA1 GLU 225 HG3 0.03 0.15 0.17 -0.04 2.34 2.65 1uakA1 GLY 226 H 0.02 0.26 -0.28 -0.55 8.43 7.89 1uakA1 GLY 226 HA2 0.01 0.07 0.52 -0.51 4.01 4.10 1uakA1 GLY 226 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 1uakA1 LEU 227 H 0.01 0.52 -0.75 -0.55 8.37 7.60 1uakA1 LEU 227 HA 0.01 0.09 0.93 -0.75 4.35 4.62 1uakA1 LEU 227 HB2 0.01 0.14 -0.05 -0.04 1.64 1.70 1uakA1 LEU 227 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 1uakA1 LEU 227 HG 0.00 -0.11 -0.11 -0.04 1.64 1.38 1uakA1 LEU 227 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 1uakA1 LEU 227 HD23 -0.01 0.06 -0.09 -0.04 0.89 0.81 1uakA1 ALA 228 H 0.01 0.19 0.07 -0.55 8.40 8.11 1uakA1 ALA 228 HA -0.00 0.14 0.80 -0.75 4.34 4.52 1uakA1 ALA 228 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1uakA1 LEU 229 H -0.01 0.22 0.05 -0.55 8.37 8.08 1uakA1 LEU 229 HA -0.01 0.06 0.46 -0.75 4.35 4.11 1uakA1 LEU 229 HB2 -0.03 0.00 0.04 -0.04 1.64 1.61 1uakA1 LEU 229 HB3 -0.03 -0.12 -0.01 -0.04 1.64 1.44 1uakA1 LEU 229 HG -0.02 0.16 -0.03 -0.04 1.64 1.70 1uakA1 LEU 229 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1uakA1 LEU 229 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1uakA1 THR 230 H -0.01 0.06 0.19 -0.55 8.28 7.98 1uakA1 THR 230 HA -0.00 0.21 0.56 -0.75 4.39 4.41 1uakA1 THR 230 HB 0.00 -0.04 0.18 -0.04 4.32 4.43 1uakA1 THR 230 HG23 0.00 0.06 0.09 -0.04 1.22 1.33 1uakA1 ASP 231 H -0.00 0.21 0.17 -0.55 8.40 8.22 1uakA1 ASP 231 HA -0.01 0.15 0.39 -0.75 4.63 4.40 1uakA1 ASP 231 HB2 -0.00 -0.04 0.15 -0.04 2.71 2.78 1uakA1 ASP 231 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 1uakA1 GLU 232 H -0.00 0.09 -0.13 -0.55 8.60 8.02 1uakA1 GLU 232 HA -0.01 0.11 0.39 -0.75 4.29 4.03 1uakA1 GLU 232 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 1uakA1 GLU 232 HB3 0.00 -0.02 0.05 -0.04 1.99 1.97 1uakA1 GLU 232 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.07 1uakA1 GLU 232 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1uakA1 GLN 233 H -0.01 0.03 -0.27 -0.55 8.47 7.67 1uakA1 GLN 233 HA -0.03 0.06 0.38 -0.75 4.36 4.01 1uakA1 GLN 233 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.19 1uakA1 GLN 233 HB3 -0.03 0.10 -0.02 -0.04 2.02 2.03 1uakA1 GLN 233 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 1uakA1 GLN 233 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.28 1uakA1 GLN 233 HE21 -0.00 0.11 0.02 -0.04 6.97 7.05 1uakA1 GLN 233 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1uakA1 ARG 234 H -0.03 0.61 -0.20 -0.55 8.46 8.29 1uakA1 ARG 234 HA -0.07 0.04 0.37 -0.75 4.34 3.93 1uakA1 ARG 234 HB2 -0.03 0.07 0.10 -0.04 1.90 2.00 1uakA1 ARG 234 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.69 1uakA1 ARG 234 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.55 1uakA1 ARG 234 HG3 -0.03 0.18 -0.18 -0.04 1.67 1.60 1uakA1 ARG 234 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1uakA1 ARG 234 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 1uakA1 LYS 235 H -0.03 0.51 -0.22 -0.55 8.42 8.13 1uakA1 LYS 235 HA -0.04 0.03 0.41 -0.75 4.32 3.96 1uakA1 LYS 235 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1uakA1 LYS 235 HB3 -0.02 0.09 0.20 -0.04 1.79 2.03 1uakA1 LYS 235 HG2 -0.02 -0.01 -0.27 -0.04 1.46 1.12 1uakA1 LYS 235 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 1uakA1 LYS 235 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1uakA1 LYS 235 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1uakA1 LYS 235 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1uakA1 LYS 235 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1uakA1 LEU 236 H -0.04 0.65 0.00 -0.55 8.37 8.44 1uakA1 LEU 236 HA -0.04 0.00 0.43 -0.75 4.35 3.99 1uakA1 LEU 236 HB2 -0.05 0.08 0.11 -0.04 1.64 1.73 1uakA1 LEU 236 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 1uakA1 LEU 236 HG -0.02 0.13 0.07 -0.04 1.64 1.79 1uakA1 LEU 236 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1uakA1 LEU 236 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1uakA1 LEU 237 H -0.09 0.63 -0.18 -0.55 8.37 8.19 1uakA1 LEU 237 HA -0.15 0.01 0.41 -0.75 4.35 3.87 1uakA1 LEU 237 HB2 -0.12 -0.01 0.08 -0.04 1.64 1.55 1uakA1 LEU 237 HB3 -0.14 0.11 0.16 -0.04 1.64 1.72 1uakA1 LEU 237 HG -0.37 -0.02 -0.28 -0.04 1.64 0.93 1uakA1 LEU 237 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.50 1uakA1 LEU 237 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.64 1uakA1 LYS 238 H -0.12 0.61 -0.08 -0.55 8.42 8.27 1uakA1 LYS 238 HA -0.20 0.01 0.42 -0.75 4.32 3.79 1uakA1 LYS 238 HB2 -0.08 0.13 0.19 -0.04 1.87 2.07 1uakA1 LYS 238 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.63 1uakA1 LYS 238 HG2 -0.12 -0.05 0.05 -0.04 1.46 1.30 1uakA1 LYS 238 HG3 -0.11 0.18 0.12 -0.04 1.46 1.61 1uakA1 LYS 238 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.53 1uakA1 LYS 238 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.54 1uakA1 LYS 238 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1uakA1 LYS 238 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.85 1uakA1 GLU 239 H -0.08 0.50 -0.25 -0.55 8.60 8.22 1uakA1 GLU 239 HA -0.04 0.01 0.44 -0.75 4.29 3.95 1uakA1 GLU 239 HB2 -0.04 0.14 0.19 -0.04 2.09 2.34 1uakA1 GLU 239 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.88 1uakA1 GLU 239 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.26 1uakA1 GLU 239 HG3 -0.03 0.22 0.05 -0.04 2.34 2.54 1uakA1 ALA 240 H -0.09 0.55 -0.09 -0.55 8.40 8.22 1uakA1 ALA 240 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1uakA1 ALA 240 HB3 -0.06 0.03 0.13 -0.04 1.41 1.48 1uakA1 GLN 241 H -0.28 0.64 -0.07 -0.55 8.47 8.21 1uakA1 GLN 241 HA -0.28 0.03 0.45 -0.75 4.36 3.81 1uakA1 GLN 241 HB2 -0.36 0.07 0.12 -0.04 2.15 1.94 1uakA1 GLN 241 HB3 -0.49 -0.04 0.04 -0.04 2.02 1.49 1uakA1 GLN 241 HG2 -2.72 -0.03 0.01 -0.04 2.40 -0.38 1uakA1 GLN 241 HG3 -0.86 0.24 0.08 -0.04 2.39 1.81 1uakA1 GLN 241 HE21 -0.67 -0.02 -0.04 -0.04 6.97 6.20 1uakA1 GLN 241 HE22 -2.59 0.01 -0.03 -0.04 7.69 5.04 1uakA1 ALA 242 H -0.08 0.56 -0.21 -0.55 8.40 8.13 1uakA1 ALA 242 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1uakA1 ALA 242 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1uakA1 GLU 243 H 0.04 0.60 -0.11 -0.55 8.60 8.57 1uakA1 GLU 243 HA 0.05 0.01 0.44 -0.75 4.29 4.04 1uakA1 GLU 243 HB2 0.08 0.11 0.15 -0.04 2.09 2.40 1uakA1 GLU 243 HB3 0.07 -0.07 0.04 -0.04 1.99 1.99 1uakA1 GLU 243 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 1uakA1 GLU 243 HG3 0.03 0.33 0.13 -0.04 2.34 2.78 1uakA1 HIS 244 H 0.23 0.51 -0.23 -0.55 8.41 8.38 1uakA1 HIS 244 HA 0.25 0.01 0.45 -0.75 4.63 4.58 1uakA1 HIS 244 HB2 0.34 0.01 0.11 -0.04 3.26 3.68 1uakA1 HIS 244 HB3 0.33 0.10 0.20 -0.04 3.20 3.79 1uakA1 HIS 244 HD2 0.08 -0.04 0.01 -0.04 6.97 6.98 1uakA1 HIS 244 HE1 -0.41 -0.03 -0.05 -0.04 7.75 7.21 1uakA1 ASN 245 H 0.23 0.49 -0.21 -0.55 8.53 8.49 1uakA1 ASN 245 HA 0.26 0.07 0.49 -0.75 4.76 4.81 1uakA1 ASN 245 HB2 0.11 0.07 0.14 -0.04 2.88 3.16 1uakA1 ASN 245 HB3 0.11 -0.09 0.13 -0.04 2.79 2.90 1uakA1 ASN 245 HD21 0.09 -0.11 -0.05 -0.04 7.03 6.91 1uakA1 ASN 245 HD22 0.06 -0.06 -0.11 -0.04 7.74 7.58 1uakA1 SER 246 H 0.08 0.29 -0.61 -0.55 8.46 7.67 1uakA1 SER 246 HA 0.02 0.10 0.77 -0.75 4.49 4.62 1uakA1 SER 246 HB2 0.01 -0.12 0.16 -0.04 3.95 3.97 1uakA1 SER 246 HB3 0.03 0.02 0.06 -0.04 3.93 3.99 1uakA1 LEU 247 H -0.05 0.37 -0.34 -0.55 8.37 7.80 1uakA1 LEU 247 HA -0.12 0.10 1.00 -0.75 4.35 4.58 1uakA1 LEU 247 HB2 -0.27 0.13 0.10 -0.04 1.64 1.56 1uakA1 LEU 247 HB3 -0.23 -0.01 0.13 -0.04 1.64 1.49 1uakA1 LEU 247 HG -0.01 0.15 -0.13 -0.04 1.64 1.61 1uakA1 LEU 247 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 1uakA1 LEU 247 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1uakA1 GLU 248 H -0.20 0.04 0.17 -0.55 8.60 8.07 1uakA1 GLU 248 HA -0.20 0.10 0.56 -0.75 4.29 4.00 1uakA1 GLU 248 HB2 -0.12 -0.04 0.08 -0.04 2.09 1.98 1uakA1 GLU 248 HB3 -0.13 0.01 0.04 -0.04 1.99 1.87 1uakA1 GLU 248 HG2 -0.08 0.02 0.04 -0.04 2.34 2.28 1uakA1 GLU 248 HG3 -0.09 0.01 0.03 -0.04 2.34 2.25 1uakA1 HIS 249 H -0.07 0.21 0.21 -0.55 8.41 8.22 1uakA1 HIS 249 HA 0.09 0.15 0.76 -0.75 4.63 4.86 1uakA1 HIS 249 HB2 -0.00 -0.03 0.01 -0.04 3.26 3.19 1uakA1 HIS 249 HB3 0.03 0.00 0.04 -0.04 3.20 3.23 1uakA1 HIS 249 HD2 -0.06 -0.07 -0.07 -0.04 6.97 6.72 1uakA1 HIS 249 HE1 -0.62 -0.10 0.04 -0.04 7.75 7.03 1uakA1 HIS 250 H 0.37 0.20 0.04 -0.55 8.41 8.48 1uakA1 HIS 250 HA 0.03 0.18 0.53 -0.75 4.63 4.61 1uakA1 HIS 250 HB2 0.03 0.03 0.10 -0.04 3.26 3.37 1uakA1 HIS 250 HB3 0.02 0.02 0.07 -0.04 3.20 3.26 1uakA1 HIS 250 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 1uakA1 HIS 250 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64