============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 5 0.900 16.285 -85.432 250.567 -99.200 -91.000 PHE 9 1.000 19.005 -94.460 256.613 -99.200 -91.000 TRP 17 1.040 5.751 -88.245 257.475 -99.200 -91.000 TRP6 17 1.020 6.277 -90.180 258.723 -99.200 -91.000 TRP 21 1.040 -1.640 -82.716 256.959 -99.200 -91.000 TRP6 21 1.020 -2.372 -83.824 254.998 -99.200 -91.000 TYR 22 0.840 -6.886 -90.496 257.414 -99.200 -91.000 TYR 28 0.840 -1.896 -88.377 250.921 -99.200 -91.000 HIS 30 0.900 -9.069 -83.300 245.369 -99.200 -91.000 TYR 47 0.840 16.579 -65.761 250.413 -99.200 -91.000 HIS 68 0.900 9.552 -74.969 263.688 -99.200 -91.000 PHE 127 1.000 32.394 -62.484 250.032 -99.200 -91.000 TRP 166 1.040 34.089 -84.357 251.452 -99.200 -91.000 TRP6 166 1.020 35.726 -84.376 253.169 -99.200 -91.000 HIS 175 0.900 26.200 -95.370 255.761 -99.200 -91.000 TYR 183 0.840 20.260 -83.077 252.237 -99.200 -91.000 PHE 185 1.000 19.751 -78.792 246.785 -99.200 -91.000 TYR 192 0.840 29.745 -69.244 238.100 -99.200 -91.000 TYR 200 0.840 25.533 -84.024 254.181 -99.200 -91.000 PHE 202 1.000 26.418 -86.916 265.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyC1 GLY 2 HA2 -0.02 -0.04 0.17 -0.51 4.01 3.61 3huyC1 GLY 2 HA3 -0.02 -0.04 0.18 -0.51 4.01 3.62 3huyC1 ASN 3 H -0.02 0.16 0.04 -0.55 8.53 8.17 3huyC1 ASN 3 HA -0.04 0.10 0.44 -0.75 4.76 4.51 3huyC1 ASN 3 HB2 -0.04 -0.23 0.16 -0.04 2.88 2.73 3huyC1 ASN 3 HB3 -0.03 0.18 -0.15 -0.04 2.79 2.74 3huyC1 ASN 3 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 3huyC1 ASN 3 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.62 3huyC1 LYS 4 H -0.05 0.08 0.05 -0.55 8.42 7.95 3huyC1 LYS 4 HA -0.09 -0.03 0.38 -0.75 4.32 3.84 3huyC1 LYS 4 HB2 -0.02 0.16 0.03 -0.04 1.87 2.00 3huyC1 LYS 4 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.74 3huyC1 LYS 4 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.39 3huyC1 LYS 4 HG3 -0.01 -0.07 -0.21 -0.04 1.46 1.12 3huyC1 LYS 4 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 3huyC1 LYS 4 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 3huyC1 LYS 4 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 3huyC1 LYS 4 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.92 3huyC1 ILE 5 H -0.16 0.08 0.05 -0.55 8.25 7.67 3huyC1 ILE 5 HA -0.12 0.16 0.56 -0.75 4.18 4.03 3huyC1 ILE 5 HB -0.07 0.01 -0.06 -0.04 1.89 1.73 3huyC1 ILE 5 HG12 -0.16 0.04 -0.06 -0.04 1.49 1.28 3huyC1 ILE 5 HG13 -0.20 -0.07 0.05 -0.04 1.21 0.94 3huyC1 ILE 5 HG23 -0.08 0.00 -0.06 -0.04 0.93 0.75 3huyC1 ILE 5 HD13 -0.42 0.02 -0.15 -0.04 0.88 0.28 3huyC1 HIS 6 H -0.12 0.11 0.10 -0.55 8.41 7.96 3huyC1 HIS 6 HA -0.42 0.16 0.38 -0.75 4.63 3.99 3huyC1 HIS 6 HB2 -0.11 0.06 0.20 -0.04 3.26 3.37 3huyC1 HIS 6 HB3 -0.14 -0.39 0.11 -0.04 3.20 2.74 3huyC1 HIS 6 HD2 -0.89 0.09 0.04 -0.04 6.97 6.17 3huyC1 HIS 6 HE1 0.07 0.04 0.03 -0.04 7.75 7.85 3huyC1 PRO 7 HA 0.09 0.16 0.35 -0.51 4.44 4.52 3huyC1 PRO 7 HB2 0.09 0.04 0.00 -0.04 2.28 2.36 3huyC1 PRO 7 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 3huyC1 PRO 7 HG2 0.05 -0.03 -0.07 -0.04 2.03 1.94 3huyC1 PRO 7 HG3 0.30 0.12 -0.02 -0.04 2.03 2.40 3huyC1 PRO 7 HD2 -0.70 -0.04 0.19 -0.04 3.68 3.09 3huyC1 PRO 7 HD3 -0.24 0.24 0.15 -0.04 3.65 3.76 3huyC1 ILE 8 H -0.10 -0.05 -0.75 -0.55 8.25 6.80 3huyC1 ILE 8 HA -0.03 0.18 0.52 -0.75 4.18 4.09 3huyC1 ILE 8 HB -0.20 -0.11 0.12 -0.04 1.89 1.66 3huyC1 ILE 8 HG12 -0.23 -0.03 0.05 -0.04 1.49 1.25 3huyC1 ILE 8 HG13 -0.10 -0.01 0.08 -0.04 1.21 1.14 3huyC1 ILE 8 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.70 3huyC1 ILE 8 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 3huyC1 GLY 9 H -0.00 0.07 0.03 -0.55 8.43 7.98 3huyC1 GLY 9 HA2 -0.12 0.07 0.35 -0.51 4.01 3.80 3huyC1 GLY 9 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 3huyC1 PHE 10 H 0.13 0.07 -1.22 -0.55 8.34 6.77 3huyC1 PHE 10 HA -0.05 0.08 0.49 -0.75 4.62 4.38 3huyC1 PHE 10 HB2 -0.04 0.03 -0.14 -0.04 3.15 2.96 3huyC1 PHE 10 HB3 -0.04 0.15 -0.06 -0.04 3.06 3.07 3huyC1 PHE 10 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 3huyC1 PHE 10 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 3huyC1 PHE 10 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 3huyC1 ARG 11 H 0.00 0.34 0.04 -0.55 8.46 8.29 3huyC1 ARG 11 HA -0.24 0.08 0.68 -0.75 4.34 4.11 3huyC1 ARG 11 HB2 -0.05 0.00 0.20 -0.04 1.90 2.02 3huyC1 ARG 11 HB3 -0.07 -0.16 0.25 -0.04 1.80 1.78 3huyC1 ARG 11 HG2 0.08 0.42 0.20 -0.04 1.67 2.33 3huyC1 ARG 11 HG3 0.03 -0.18 0.14 -0.04 1.67 1.62 3huyC1 ARG 11 HD2 -0.10 0.21 0.19 -0.04 3.22 3.47 3huyC1 ARG 11 HD3 -0.25 -0.05 -0.13 -0.04 3.22 2.74 3huyC1 LEU 12 H -0.16 0.18 -0.69 -0.55 8.37 7.15 3huyC1 LEU 12 HA -0.34 0.31 0.26 -0.75 4.35 3.83 3huyC1 LEU 12 HB2 -0.29 -0.07 0.02 -0.04 1.64 1.25 3huyC1 LEU 12 HB3 -0.43 0.03 0.13 -0.04 1.64 1.33 3huyC1 LEU 12 HG -0.89 -0.07 -0.01 -0.04 1.64 0.63 3huyC1 LEU 12 HD13 -2.00 0.05 -0.08 -0.04 0.93 -1.15 3huyC1 LEU 12 HD23 -0.43 -0.04 -0.28 -0.04 0.89 0.10 3huyC1 GLY 13 H -0.15 0.79 -0.31 -0.55 8.43 8.22 3huyC1 GLY 13 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 3huyC1 GLY 13 HA3 -0.06 -0.04 0.22 -0.51 4.01 3.62 3huyC1 ILE 14 H -0.11 0.10 0.04 -0.55 8.25 7.73 3huyC1 ILE 14 HA -0.03 0.06 0.43 -0.75 4.18 3.89 3huyC1 ILE 14 HB -0.08 -0.05 0.06 -0.04 1.89 1.78 3huyC1 ILE 14 HG12 -0.03 0.07 -0.17 -0.04 1.49 1.32 3huyC1 ILE 14 HG13 -0.02 0.05 0.08 -0.04 1.21 1.27 3huyC1 ILE 14 HG23 -0.11 -0.04 -0.13 -0.04 0.93 0.61 3huyC1 ILE 14 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.71 3huyC1 THR 15 H -0.07 0.18 -0.12 -0.55 8.28 7.71 3huyC1 THR 15 HA -0.02 0.21 0.80 -0.75 4.39 4.64 3huyC1 THR 15 HB -0.03 -0.07 0.24 -0.04 4.32 4.42 3huyC1 THR 15 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 3huyC1 ARG 16 H -0.04 0.03 0.11 -0.55 8.46 8.01 3huyC1 ARG 16 HA -0.05 -0.06 0.34 -0.75 4.34 3.82 3huyC1 ARG 16 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.90 3huyC1 ARG 16 HB3 -0.12 0.01 -0.30 -0.04 1.80 1.35 3huyC1 ARG 16 HG2 -0.12 -0.15 -0.11 -0.04 1.67 1.25 3huyC1 ARG 16 HG3 -0.17 0.10 -0.39 -0.04 1.67 1.17 3huyC1 ARG 16 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 3huyC1 ARG 16 HD3 -0.05 0.00 0.07 -0.04 3.22 3.20 3huyC1 ASP 17 H -0.03 0.03 0.08 -0.55 8.40 7.94 3huyC1 ASP 17 HA 0.00 0.25 0.80 -0.75 4.63 4.94 3huyC1 ASP 17 HB2 0.05 -0.06 0.03 -0.04 2.71 2.69 3huyC1 ASP 17 HB3 0.15 0.01 -0.03 -0.04 2.70 2.79 3huyC1 TRP 18 H 0.52 0.15 0.08 -0.55 7.97 8.18 3huyC1 TRP 18 HA -0.02 0.00 0.35 -0.75 4.62 4.19 3huyC1 TRP 18 HB2 -0.05 -0.00 0.07 -0.04 3.23 3.20 3huyC1 TRP 18 HB3 -0.09 -0.01 -0.31 -0.04 3.23 2.77 3huyC1 TRP 18 HD1 -0.09 -0.01 0.04 -0.04 7.22 7.12 3huyC1 TRP 18 HE1 -0.04 -0.01 0.04 -0.04 10.20 10.15 3huyC1 TRP 18 HE3 -0.03 -0.07 0.08 -0.04 7.59 7.53 3huyC1 TRP 18 HZ2 -0.02 -0.03 0.04 -0.04 7.44 7.39 3huyC1 TRP 18 HZ3 -0.02 0.04 0.01 -0.04 7.13 7.12 3huyC1 TRP 18 HH2 -0.02 0.01 0.06 -0.04 7.19 7.20 3huyC1 GLU 19 H 0.03 0.11 0.18 -0.55 8.60 8.37 3huyC1 GLU 19 HA 0.08 0.11 0.46 -0.75 4.29 4.19 3huyC1 GLU 19 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 3huyC1 GLU 19 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 3huyC1 GLU 19 HG2 0.09 0.00 -0.17 -0.04 2.34 2.22 3huyC1 GLU 19 HG3 0.07 0.02 0.06 -0.04 2.34 2.44 3huyC1 SER 20 H 0.15 0.07 -0.24 -0.55 8.46 7.90 3huyC1 SER 20 HA 0.12 0.30 0.98 -0.75 4.49 5.14 3huyC1 SER 20 HB2 0.11 -0.02 -0.04 -0.04 3.95 3.96 3huyC1 SER 20 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 3huyC1 ARG 21 H 0.06 0.28 0.03 -0.55 8.46 8.28 3huyC1 ARG 21 HA -0.39 0.18 1.12 -0.75 4.34 4.49 3huyC1 ARG 21 HB2 -0.06 -0.01 0.02 -0.04 1.90 1.80 3huyC1 ARG 21 HB3 0.09 0.00 -0.04 -0.04 1.80 1.81 3huyC1 ARG 21 HG2 0.11 0.07 0.02 -0.04 1.67 1.82 3huyC1 ARG 21 HG3 0.09 -0.06 0.09 -0.04 1.67 1.75 3huyC1 ARG 21 HD2 0.06 -0.02 -0.03 -0.04 3.22 3.19 3huyC1 ARG 21 HD3 0.12 0.02 -0.01 -0.04 3.22 3.30 3huyC1 TRP 22 H -0.47 0.35 0.23 -0.55 7.97 7.53 3huyC1 TRP 22 HA -0.01 0.05 0.42 -0.75 4.62 4.33 3huyC1 TRP 22 HB2 -0.04 0.05 0.10 -0.04 3.23 3.30 3huyC1 TRP 22 HB3 -0.02 -0.01 0.41 -0.04 3.23 3.58 3huyC1 TRP 22 HD1 -0.01 0.03 -0.25 -0.04 7.22 6.96 3huyC1 TRP 22 HE1 -0.01 0.02 -0.28 -0.04 10.20 9.89 3huyC1 TRP 22 HE3 -0.17 0.04 -0.98 -0.04 7.59 6.44 3huyC1 TRP 22 HZ2 -0.09 0.01 -0.18 -0.04 7.44 7.13 3huyC1 TRP 22 HZ3 -0.48 -0.06 -0.20 -0.04 7.13 6.35 3huyC1 TRP 22 HH2 -0.40 -0.01 -0.08 -0.04 7.19 6.66 3huyC1 TYR 23 H 0.35 0.17 0.18 -0.55 8.29 8.44 3huyC1 TYR 23 HA 0.09 0.20 0.95 -0.75 4.56 5.04 3huyC1 TYR 23 HB2 0.02 0.03 0.05 -0.04 3.06 3.12 3huyC1 TYR 23 HB3 0.07 -0.01 0.10 -0.04 2.98 3.10 3huyC1 TYR 23 HD2 0.05 0.01 0.01 -0.04 7.15 7.17 3huyC1 TYR 23 HE2 0.06 0.00 -0.05 -0.04 6.85 6.82 3huyC1 ALA 24 H -0.26 0.29 0.18 -0.55 8.40 8.05 3huyC1 ALA 24 HA -0.44 0.13 0.73 -0.75 4.34 4.00 3huyC1 ALA 24 HB3 -0.01 0.02 -0.14 -0.04 1.41 1.24 3huyC1 GLY 25 H -0.21 0.15 0.05 -0.55 8.43 7.87 3huyC1 GLY 25 HA2 -0.04 0.11 0.36 -0.51 4.01 3.92 3huyC1 GLY 25 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 3huyC1 LYS 26 H 0.10 0.19 0.21 -0.55 8.42 8.37 3huyC1 LYS 26 HA 0.14 0.16 0.52 -0.75 4.32 4.38 3huyC1 LYS 26 HB2 0.06 0.06 0.11 -0.04 1.87 2.07 3huyC1 LYS 26 HB3 0.10 0.06 0.17 -0.04 1.79 2.08 3huyC1 LYS 26 HG2 0.07 -0.06 0.14 -0.04 1.46 1.57 3huyC1 LYS 26 HG3 0.06 0.05 -0.11 -0.04 1.46 1.42 3huyC1 LYS 26 HD2 0.04 0.03 -0.01 -0.04 1.69 1.72 3huyC1 LYS 26 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 3huyC1 LYS 26 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3huyC1 LYS 26 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 3huyC1 LYS 27 H 0.06 0.04 -0.07 -0.55 8.42 7.89 3huyC1 LYS 27 HA 0.06 0.18 0.49 -0.75 4.32 4.29 3huyC1 LYS 27 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 3huyC1 LYS 27 HB3 0.06 0.06 0.10 -0.04 1.79 1.98 3huyC1 LYS 27 HG2 0.04 0.06 0.01 -0.04 1.46 1.54 3huyC1 LYS 27 HG3 0.05 -0.07 0.04 -0.04 1.46 1.43 3huyC1 LYS 27 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 3huyC1 LYS 27 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 3huyC1 LYS 27 HE2 0.04 0.02 0.03 -0.04 2.99 3.03 3huyC1 LYS 27 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 3huyC1 GLN 28 H 0.07 0.19 -0.69 -0.55 8.47 7.49 3huyC1 GLN 28 HA 0.14 0.18 0.78 -0.75 4.36 4.71 3huyC1 GLN 28 HB2 0.07 0.01 -0.20 -0.04 2.15 1.99 3huyC1 GLN 28 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 3huyC1 GLN 28 HG2 0.15 -0.14 0.11 -0.04 2.40 2.48 3huyC1 GLN 28 HG3 0.34 0.08 0.07 -0.04 2.39 2.84 3huyC1 GLN 28 HE21 -0.06 0.06 -0.01 -0.04 6.97 6.93 3huyC1 GLN 28 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3huyC1 TYR 29 H 0.15 0.30 -0.16 -0.55 8.29 8.03 3huyC1 TYR 29 HA 0.11 0.06 0.42 -0.75 4.56 4.40 3huyC1 TYR 29 HB2 0.04 0.17 0.14 -0.04 3.06 3.36 3huyC1 TYR 29 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 3huyC1 TYR 29 HD2 0.07 0.02 -0.09 -0.04 7.15 7.11 3huyC1 TYR 29 HE2 0.01 0.01 0.03 -0.04 6.85 6.85 3huyC1 ARG 30 H -0.02 0.09 -0.21 -0.55 8.46 7.77 3huyC1 ARG 30 HA 0.07 0.14 0.37 -0.75 4.34 4.17 3huyC1 ARG 30 HB2 -0.10 0.07 0.06 -0.04 1.90 1.88 3huyC1 ARG 30 HB3 -0.53 -0.08 0.11 -0.04 1.80 1.26 3huyC1 ARG 30 HG2 -0.18 -0.01 -0.09 -0.04 1.67 1.35 3huyC1 ARG 30 HG3 -0.04 0.01 -0.13 -0.04 1.67 1.48 3huyC1 ARG 30 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 3huyC1 ARG 30 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.15 3huyC1 HIS 31 H -0.93 0.14 -0.05 -0.55 8.41 7.03 3huyC1 HIS 31 HA 0.02 0.05 0.29 -0.75 4.63 4.24 3huyC1 HIS 31 HB2 -0.02 0.04 0.00 -0.04 3.26 3.24 3huyC1 HIS 31 HB3 -0.01 0.06 0.04 -0.04 3.20 3.25 3huyC1 HIS 31 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 3huyC1 HIS 31 HE1 0.02 0.12 0.10 -0.04 7.75 7.94 3huyC1 LEU 32 H 0.03 0.26 -0.50 -0.55 8.37 7.61 3huyC1 LEU 32 HA -0.08 0.05 0.41 -0.75 4.35 3.98 3huyC1 LEU 32 HB2 -0.08 0.07 0.09 -0.04 1.64 1.68 3huyC1 LEU 32 HB3 -0.45 -0.02 -0.05 -0.04 1.64 1.08 3huyC1 LEU 32 HG -0.07 0.13 0.08 -0.04 1.64 1.75 3huyC1 LEU 32 HD13 -0.33 -0.03 -0.04 -0.04 0.93 0.49 3huyC1 LEU 32 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.57 3huyC1 LEU 33 H 0.11 0.51 -0.01 -0.55 8.37 8.44 3huyC1 LEU 33 HA 0.25 -0.03 0.30 -0.75 4.35 4.10 3huyC1 LEU 33 HB2 0.23 0.12 0.21 -0.04 1.64 2.16 3huyC1 LEU 33 HB3 0.20 0.03 0.10 -0.04 1.64 1.94 3huyC1 LEU 33 HG 0.17 -0.04 0.06 -0.04 1.64 1.79 3huyC1 LEU 33 HD13 0.18 -0.02 0.03 -0.04 0.93 1.09 3huyC1 LEU 33 HD23 0.38 -0.01 0.00 -0.04 0.89 1.22 3huyC1 LEU 34 H 0.08 0.39 -0.72 -0.55 8.37 7.56 3huyC1 LEU 34 HA 0.07 0.08 0.62 -0.75 4.35 4.37 3huyC1 LEU 34 HB2 0.06 -0.04 -0.07 -0.04 1.64 1.56 3huyC1 LEU 34 HB3 0.07 0.11 0.08 -0.04 1.64 1.86 3huyC1 LEU 34 HG 0.05 0.03 -0.23 -0.04 1.64 1.45 3huyC1 LEU 34 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 3huyC1 LEU 34 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 3huyC1 GLU 35 H 0.05 0.69 0.18 -0.55 8.60 8.97 3huyC1 GLU 35 HA 0.02 0.01 0.38 -0.75 4.29 3.95 3huyC1 GLU 35 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 3huyC1 GLU 35 HB3 -0.02 0.07 0.16 -0.04 1.99 2.17 3huyC1 GLU 35 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 3huyC1 GLU 35 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 3huyC1 ASP 36 H 0.07 0.38 -0.55 -0.55 8.40 7.75 3huyC1 ASP 36 HA 0.06 0.07 0.56 -0.75 4.63 4.57 3huyC1 ASP 36 HB2 0.12 0.02 -0.16 -0.04 2.71 2.65 3huyC1 ASP 36 HB3 0.22 0.01 -0.06 -0.04 2.70 2.83 3huyC1 GLN 37 H 0.09 0.36 -0.28 -0.55 8.47 8.10 3huyC1 GLN 37 HA 0.09 0.05 0.65 -0.75 4.36 4.39 3huyC1 GLN 37 HB2 0.07 0.09 0.22 -0.04 2.15 2.50 3huyC1 GLN 37 HB3 0.07 -0.08 0.08 -0.04 2.02 2.05 3huyC1 GLN 37 HG2 0.12 0.43 0.20 -0.04 2.40 3.11 3huyC1 GLN 37 HG3 0.09 -0.07 0.08 -0.04 2.39 2.45 3huyC1 GLN 37 HE21 0.08 -0.04 0.01 -0.04 6.97 6.99 3huyC1 GLN 37 HE22 0.07 -0.00 0.07 -0.04 7.69 7.79 3huyC1 ARG 38 H 0.05 0.59 -0.09 -0.55 8.46 8.46 3huyC1 ARG 38 HA 0.03 0.03 0.36 -0.75 4.34 4.02 3huyC1 ARG 38 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 3huyC1 ARG 38 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 3huyC1 ARG 38 HG2 0.03 -0.05 0.03 -0.04 1.67 1.65 3huyC1 ARG 38 HG3 0.02 0.03 -0.20 -0.04 1.67 1.49 3huyC1 ARG 38 HD2 0.01 -0.01 0.07 -0.04 3.22 3.25 3huyC1 ARG 38 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3huyC1 ILE 39 H 0.04 0.22 -0.60 -0.55 8.25 7.35 3huyC1 ILE 39 HA 0.02 0.08 0.41 -0.75 4.18 3.94 3huyC1 ILE 39 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 3huyC1 ILE 39 HG12 0.01 -0.01 0.06 -0.04 1.49 1.51 3huyC1 ILE 39 HG13 0.03 0.13 0.12 -0.04 1.21 1.45 3huyC1 ILE 39 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 3huyC1 ILE 39 HD13 0.03 -0.01 0.05 -0.04 0.88 0.90 3huyC1 ARG 40 H 0.05 0.33 -0.07 -0.55 8.46 8.22 3huyC1 ARG 40 HA 0.04 -0.02 0.29 -0.75 4.34 3.90 3huyC1 ARG 40 HB2 0.05 0.16 0.07 -0.04 1.90 2.15 3huyC1 ARG 40 HB3 0.05 -0.05 0.02 -0.04 1.80 1.77 3huyC1 ARG 40 HG2 0.07 0.03 0.07 -0.04 1.67 1.79 3huyC1 ARG 40 HG3 0.08 0.15 0.12 -0.04 1.67 1.98 3huyC1 ARG 40 HD2 0.08 0.01 0.02 -0.04 3.22 3.29 3huyC1 ARG 40 HD3 0.07 -0.06 0.00 -0.04 3.22 3.19 3huyC1 GLY 41 H 0.03 0.22 -0.99 -0.55 8.43 7.14 3huyC1 GLY 41 HA2 0.02 0.00 0.40 -0.51 4.01 3.92 3huyC1 GLY 41 HA3 0.02 0.07 0.23 -0.51 4.01 3.82 3huyC1 LEU 42 H 0.02 0.50 0.10 -0.55 8.37 8.44 3huyC1 LEU 42 HA 0.01 -0.02 0.38 -0.75 4.35 3.98 3huyC1 LEU 42 HB2 0.01 0.07 0.20 -0.04 1.64 1.88 3huyC1 LEU 42 HB3 0.02 0.02 0.14 -0.04 1.64 1.77 3huyC1 LEU 42 HG 0.01 -0.05 -0.12 -0.04 1.64 1.43 3huyC1 LEU 42 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 3huyC1 LEU 42 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3huyC1 LEU 43 H 0.02 0.35 -0.27 -0.55 8.37 7.92 3huyC1 LEU 43 HA 0.02 0.06 0.38 -0.75 4.35 4.06 3huyC1 LEU 43 HB2 0.03 0.04 0.01 -0.04 1.64 1.67 3huyC1 LEU 43 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 3huyC1 LEU 43 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 3huyC1 LEU 43 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 3huyC1 LEU 43 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 3huyC1 GLU 44 H 0.02 0.55 -0.03 -0.55 8.60 8.59 3huyC1 GLU 44 HA 0.01 -0.07 0.27 -0.75 4.29 3.75 3huyC1 GLU 44 HB2 -0.00 0.15 0.13 -0.04 2.09 2.32 3huyC1 GLU 44 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.94 3huyC1 GLU 44 HG2 0.02 0.00 0.11 -0.04 2.34 2.43 3huyC1 GLU 44 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 3huyC1 LYS 45 H 0.02 0.16 -1.26 -0.55 8.42 6.79 3huyC1 LYS 45 HA 0.03 0.07 0.68 -0.75 4.32 4.35 3huyC1 LYS 45 HB2 0.02 0.24 0.24 -0.04 1.87 2.34 3huyC1 LYS 45 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 3huyC1 LYS 45 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.32 3huyC1 LYS 45 HG3 0.01 0.36 0.01 -0.04 1.46 1.79 3huyC1 LYS 45 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 3huyC1 LYS 45 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 3huyC1 LYS 45 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 3huyC1 LYS 45 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.87 3huyC1 GLU 46 H 0.03 0.37 0.20 -0.55 8.60 8.66 3huyC1 GLU 46 HA 0.04 0.04 0.45 -0.75 4.29 4.06 3huyC1 GLU 46 HB2 0.02 0.10 0.20 -0.04 2.09 2.37 3huyC1 GLU 46 HB3 0.01 -0.00 0.25 -0.04 1.99 2.21 3huyC1 GLU 46 HG2 0.01 -0.02 0.08 -0.04 2.34 2.38 3huyC1 GLU 46 HG3 0.02 -0.02 0.08 -0.04 2.34 2.39 3huyC1 LEU 47 H 0.06 0.42 -0.77 -0.55 8.37 7.54 3huyC1 LEU 47 HA 0.02 0.15 0.81 -0.75 4.35 4.58 3huyC1 LEU 47 HB2 0.03 0.04 -0.08 -0.04 1.64 1.59 3huyC1 LEU 47 HB3 0.04 -0.02 -0.22 -0.04 1.64 1.41 3huyC1 LEU 47 HG 0.02 -0.12 -0.03 -0.04 1.64 1.47 3huyC1 LEU 47 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 3huyC1 LEU 47 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3huyC1 TYR 48 H 0.15 0.61 0.08 -0.55 8.29 8.59 3huyC1 TYR 48 HA -0.02 -0.04 0.46 -0.75 4.56 4.20 3huyC1 TYR 48 HB2 -0.02 0.25 0.25 -0.04 3.06 3.50 3huyC1 TYR 48 HB3 -0.02 0.09 0.23 -0.04 2.98 3.24 3huyC1 TYR 48 HD2 -0.03 -0.04 0.08 -0.04 7.15 7.11 3huyC1 TYR 48 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 3huyC1 SER 49 H -0.07 0.16 -0.28 -0.55 8.46 7.73 3huyC1 SER 49 HA -0.35 0.07 0.29 -0.75 4.49 3.73 3huyC1 SER 49 HB2 -0.07 0.02 -0.14 -0.04 3.95 3.72 3huyC1 SER 49 HB3 -0.12 0.02 0.02 -0.04 3.93 3.80 3huyC1 ALA 50 H -0.01 0.27 -0.69 -0.55 8.40 7.42 3huyC1 ALA 50 HA -0.02 0.19 0.79 -0.75 4.34 4.55 3huyC1 ALA 50 HB3 -0.00 -0.04 -0.14 -0.04 1.41 1.18 3huyC1 GLY 51 H 0.08 0.17 -0.08 -0.55 8.43 8.05 3huyC1 GLY 51 HA2 0.12 0.02 0.33 -0.51 4.01 3.98 3huyC1 GLY 51 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 3huyC1 LEU 52 H 0.05 0.00 -0.10 -0.55 8.37 7.78 3huyC1 LEU 52 HA 0.05 0.07 0.28 -0.75 4.35 3.99 3huyC1 LEU 52 HB2 0.05 0.19 -0.12 -0.04 1.64 1.71 3huyC1 LEU 52 HB3 0.04 0.00 -0.12 -0.04 1.64 1.51 3huyC1 LEU 52 HG 0.03 -0.03 -0.01 -0.04 1.64 1.58 3huyC1 LEU 52 HD13 0.03 0.00 -0.22 -0.04 0.93 0.70 3huyC1 LEU 52 HD23 0.04 0.03 -0.13 -0.04 0.89 0.80 3huyC1 ALA 53 H 0.04 0.41 0.20 -0.55 8.40 8.51 3huyC1 ALA 53 HA 0.01 -0.01 0.26 -0.75 4.34 3.84 3huyC1 ALA 53 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3huyC1 ARG 54 H 0.06 0.12 -1.26 -0.55 8.46 6.82 3huyC1 ARG 54 HA 0.05 -0.01 0.28 -0.75 4.34 3.91 3huyC1 ARG 54 HB2 0.00 0.35 0.03 -0.04 1.90 2.24 3huyC1 ARG 54 HB3 0.19 -0.03 -0.07 -0.04 1.80 1.84 3huyC1 ARG 54 HG2 0.13 -0.14 0.04 -0.04 1.67 1.66 3huyC1 ARG 54 HG3 0.04 -0.05 0.14 -0.04 1.67 1.76 3huyC1 ARG 54 HD2 -0.06 0.08 0.09 -0.04 3.22 3.29 3huyC1 ARG 54 HD3 -0.14 0.02 0.02 -0.04 3.22 3.08 3huyC1 VAL 55 H 0.08 0.15 0.00 -0.55 8.24 7.92 3huyC1 VAL 55 HA 0.07 0.20 0.75 -0.75 4.13 4.39 3huyC1 VAL 55 HB 0.06 -0.01 0.09 -0.04 2.12 2.21 3huyC1 VAL 55 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 3huyC1 VAL 55 HG23 0.04 0.01 -0.23 -0.04 0.95 0.74 3huyC1 ASP 56 H 0.17 0.14 -0.14 -0.55 8.40 8.02 3huyC1 ASP 56 HA 0.12 0.28 0.49 -0.75 4.63 4.77 3huyC1 ASP 56 HB2 0.20 -0.01 0.13 -0.04 2.71 2.99 3huyC1 ASP 56 HB3 0.15 0.07 0.09 -0.04 2.70 2.97 3huyC1 ILE 57 H 0.14 0.52 0.40 -0.55 8.25 8.77 3huyC1 ILE 57 HA 0.11 -0.11 0.92 -0.75 4.18 4.35 3huyC1 ILE 57 HB 0.22 -0.00 0.12 -0.04 1.89 2.18 3huyC1 ILE 57 HG12 0.08 -0.05 -0.06 -0.04 1.49 1.42 3huyC1 ILE 57 HG13 0.10 0.32 -0.28 -0.04 1.21 1.31 3huyC1 ILE 57 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.90 3huyC1 ILE 57 HD13 0.09 -0.01 0.01 -0.04 0.88 0.93 3huyC1 GLU 58 H 0.12 -0.03 0.24 -0.55 8.60 8.38 3huyC1 GLU 58 HA 0.45 0.36 0.90 -0.75 4.29 5.24 3huyC1 GLU 58 HB2 0.15 0.06 -0.08 -0.04 2.09 2.18 3huyC1 GLU 58 HB3 0.10 -0.19 0.14 -0.04 1.99 2.00 3huyC1 GLU 58 HG2 0.10 -0.03 -0.06 -0.04 2.34 2.31 3huyC1 GLU 58 HG3 0.17 0.25 0.20 -0.04 2.34 2.93 3huyC1 ARG 59 H 0.23 0.41 0.28 -0.55 8.46 8.82 3huyC1 ARG 59 HA -0.06 0.35 0.79 -0.75 4.34 4.66 3huyC1 ARG 59 HB2 -0.56 0.06 -0.03 -0.04 1.90 1.33 3huyC1 ARG 59 HB3 -0.30 -0.21 0.01 -0.04 1.80 1.27 3huyC1 ARG 59 HG2 -0.24 0.04 -0.16 -0.04 1.67 1.27 3huyC1 ARG 59 HG3 -0.41 -0.05 -0.63 -0.04 1.67 0.54 3huyC1 ARG 59 HD2 -1.39 0.02 -0.18 -0.04 3.22 1.62 3huyC1 ARG 59 HD3 -0.54 -0.03 -0.13 -0.04 3.22 2.48 3huyC1 ALA 60 H -0.05 0.05 0.14 -0.55 8.40 7.99 3huyC1 ALA 60 HA 0.02 0.23 0.84 -0.75 4.34 4.68 3huyC1 ALA 60 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3huyC1 ALA 61 H -0.11 0.06 -0.10 -0.55 8.40 7.71 3huyC1 ALA 61 HA -0.13 0.04 0.28 -0.75 4.34 3.78 3huyC1 ALA 61 HB3 -0.04 0.09 0.21 -0.04 1.41 1.62 3huyC1 ASP 62 H -0.08 -0.17 -0.17 -0.55 8.40 7.43 3huyC1 ASP 62 HA -0.08 0.05 0.30 -0.75 4.63 4.14 3huyC1 ASP 62 HB2 -0.05 0.34 -0.13 -0.04 2.71 2.83 3huyC1 ASP 62 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 3huyC1 ASN 63 H -0.08 0.03 0.02 -0.55 8.53 7.95 3huyC1 ASN 63 HA -0.03 0.40 0.50 -0.75 4.76 4.88 3huyC1 ASN 63 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 3huyC1 ASN 63 HB3 -0.02 0.27 0.06 -0.04 2.79 3.06 3huyC1 ASN 63 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 3huyC1 ASN 63 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 3huyC1 VAL 64 H -0.03 0.50 0.32 -0.55 8.24 8.48 3huyC1 VAL 64 HA -0.02 0.77 1.13 -0.75 4.13 5.26 3huyC1 VAL 64 HB -0.01 -0.08 0.04 -0.04 2.12 2.03 3huyC1 VAL 64 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.78 3huyC1 VAL 64 HG23 -0.02 0.07 0.13 -0.04 0.95 1.08 3huyC1 ALA 65 H 0.04 0.36 0.27 -0.55 8.40 8.52 3huyC1 ALA 65 HA 0.02 0.03 0.25 -0.75 4.34 3.88 3huyC1 ALA 65 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 3huyC1 VAL 66 H 0.04 -0.11 -0.22 -0.55 8.24 7.40 3huyC1 VAL 66 HA 0.03 0.09 0.22 -0.75 4.13 3.72 3huyC1 VAL 66 HB -0.00 0.20 -0.41 -0.04 2.12 1.88 3huyC1 VAL 66 HG13 0.00 -0.03 0.09 -0.04 0.97 0.99 3huyC1 VAL 66 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 3huyC1 THR 67 H 0.00 0.01 -0.59 -0.55 8.28 7.15 3huyC1 THR 67 HA -0.10 0.06 0.32 -0.75 4.39 3.91 3huyC1 THR 67 HB -0.06 -0.05 0.07 -0.04 4.32 4.23 3huyC1 THR 67 HG23 -0.43 0.01 -0.03 -0.04 1.22 0.73 3huyC1 VAL 68 H -0.07 0.46 0.11 -0.55 8.24 8.19 3huyC1 VAL 68 HA -0.02 0.02 0.30 -0.75 4.13 3.68 3huyC1 VAL 68 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 3huyC1 VAL 68 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 3huyC1 VAL 68 HG23 -0.00 0.08 -0.03 -0.04 0.95 0.95 3huyC1 HIS 69 H 0.07 0.26 0.15 -0.55 8.41 8.35 3huyC1 HIS 69 HA 0.01 0.30 0.54 -0.75 4.63 4.73 3huyC1 HIS 69 HB2 0.02 -0.11 0.04 -0.04 3.26 3.17 3huyC1 HIS 69 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 3huyC1 HIS 69 HD2 0.03 -0.20 -0.00 -0.04 6.97 6.74 3huyC1 HIS 69 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 3huyC1 VAL 70 H 0.03 0.37 -0.21 -0.55 8.24 7.88 3huyC1 VAL 70 HA 0.04 0.03 0.40 -0.75 4.13 3.85 3huyC1 VAL 70 HB 0.01 0.02 -0.13 -0.04 2.12 1.98 3huyC1 VAL 70 HG13 0.01 0.01 -0.33 -0.04 0.97 0.62 3huyC1 VAL 70 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 3huyC1 ALA 71 H 0.02 0.34 0.25 -0.55 8.40 8.47 3huyC1 ALA 71 HA 0.02 0.01 0.98 -0.75 4.34 4.60 3huyC1 ALA 71 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 3huyC1 LYS 72 H 0.01 0.23 0.15 -0.55 8.42 8.25 3huyC1 LYS 72 HA -0.00 0.19 0.89 -0.75 4.32 4.65 3huyC1 LYS 72 HB2 -0.01 0.05 0.02 -0.04 1.87 1.88 3huyC1 LYS 72 HB3 -0.01 0.13 0.28 -0.04 1.79 2.15 3huyC1 LYS 72 HG2 -0.02 -0.08 0.13 -0.04 1.46 1.46 3huyC1 LYS 72 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 3huyC1 LYS 72 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3huyC1 LYS 72 HD3 -0.03 0.09 0.06 -0.04 1.68 1.76 3huyC1 LYS 72 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3huyC1 LYS 72 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3huyC1 PRO 73 HA -0.00 0.03 0.48 -0.51 4.44 4.44 3huyC1 PRO 73 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 3huyC1 PRO 73 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 3huyC1 PRO 73 HG2 0.00 0.00 -0.10 -0.04 2.03 1.90 3huyC1 PRO 73 HG3 0.01 0.19 -0.14 -0.04 2.03 2.04 3huyC1 PRO 73 HD2 0.00 0.31 -0.26 -0.04 3.68 3.69 3huyC1 PRO 73 HD3 0.01 0.08 -0.67 -0.04 3.65 3.03 3huyC1 GLY 74 H -0.01 0.22 -0.35 -0.55 8.43 7.75 3huyC1 GLY 74 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 3huyC1 GLY 74 HA3 -0.01 0.09 0.27 -0.51 4.01 3.86 3huyC1 VAL 75 H -0.01 -0.02 -1.13 -0.55 8.24 6.54 3huyC1 VAL 75 HA -0.02 0.18 0.81 -0.75 4.13 4.35 3huyC1 VAL 75 HB -0.02 0.05 -0.05 -0.04 2.12 2.06 3huyC1 VAL 75 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 3huyC1 VAL 75 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.79 3huyC1 VAL 76 H -0.01 0.23 0.08 -0.55 8.24 7.99 3huyC1 VAL 76 HA -0.01 0.23 0.64 -0.75 4.13 4.23 3huyC1 VAL 76 HB -0.00 0.03 0.11 -0.04 2.12 2.22 3huyC1 VAL 76 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 3huyC1 VAL 76 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 3huyC1 ILE 77 H -0.01 0.21 -0.22 -0.55 8.25 7.67 3huyC1 ILE 77 HA -0.01 0.06 0.81 -0.75 4.18 4.29 3huyC1 ILE 77 HB -0.01 0.07 -0.21 -0.04 1.89 1.71 3huyC1 ILE 77 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.31 3huyC1 ILE 77 HG13 -0.01 0.29 -0.03 -0.04 1.21 1.42 3huyC1 ILE 77 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3huyC1 ILE 77 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 3huyC1 GLY 78 H -0.01 0.19 -0.24 -0.55 8.43 7.82 3huyC1 GLY 78 HA2 -0.01 0.20 0.29 -0.51 4.01 3.99 3huyC1 GLY 78 HA3 -0.01 -0.11 0.71 -0.51 4.01 4.10 3huyC1 ARG 79 H -0.01 0.12 0.22 -0.55 8.46 8.24 3huyC1 ARG 79 HA -0.01 0.19 0.74 -0.75 4.34 4.51 3huyC1 ARG 79 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 3huyC1 ARG 79 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 3huyC1 ARG 79 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.65 3huyC1 ARG 79 HG3 -0.01 -0.06 0.17 -0.04 1.67 1.73 3huyC1 ARG 79 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 3huyC1 ARG 79 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 3huyC1 GLY 80 H -0.00 0.23 0.01 -0.55 8.43 8.12 3huyC1 GLY 80 HA2 -0.00 0.06 0.38 -0.51 4.01 3.93 3huyC1 GLY 80 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 3huyC1 GLY 81 H -0.00 0.51 -0.30 -0.55 8.43 8.08 3huyC1 GLY 81 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.72 3huyC1 GLY 81 HA3 -0.00 0.15 0.59 -0.51 4.01 4.23 3huyC1 GLU 82 H -0.01 0.16 0.30 -0.55 8.60 8.51 3huyC1 GLU 82 HA -0.01 0.21 1.00 -0.75 4.29 4.74 3huyC1 GLU 82 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 3huyC1 GLU 82 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 3huyC1 GLU 82 HG2 -0.00 0.06 -0.04 -0.04 2.34 2.31 3huyC1 GLU 82 HG3 -0.00 -0.17 -0.73 -0.04 2.34 1.40 3huyC1 ARG 83 H -0.01 0.41 0.25 -0.55 8.46 8.56 3huyC1 ARG 83 HA -0.01 0.18 0.56 -0.75 4.34 4.31 3huyC1 ARG 83 HB2 -0.01 0.06 -0.05 -0.04 1.90 1.87 3huyC1 ARG 83 HB3 -0.01 -0.15 -0.48 -0.04 1.80 1.13 3huyC1 ARG 83 HG2 -0.01 0.22 -0.32 -0.04 1.67 1.52 3huyC1 ARG 83 HG3 -0.01 0.07 -1.35 -0.04 1.67 0.35 3huyC1 ARG 83 HD2 -0.01 -0.03 -0.32 -0.04 3.22 2.83 3huyC1 ARG 83 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 3huyC1 ILE 84 H -0.01 0.09 0.03 -0.55 8.25 7.82 3huyC1 ILE 84 HA -0.00 0.24 0.52 -0.75 4.18 4.18 3huyC1 ILE 84 HB -0.01 0.22 0.19 -0.04 1.89 2.25 3huyC1 ILE 84 HG12 -0.01 -0.12 -0.30 -0.04 1.49 1.01 3huyC1 ILE 84 HG13 -0.01 0.05 0.05 -0.04 1.21 1.25 3huyC1 ILE 84 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 3huyC1 ILE 84 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 3huyC1 ARG 85 H -0.01 0.01 -0.35 -0.55 8.46 7.57 3huyC1 ARG 85 HA -0.01 0.05 0.34 -0.75 4.34 3.97 3huyC1 ARG 85 HB2 -0.01 -0.06 -0.15 -0.04 1.90 1.63 3huyC1 ARG 85 HB3 -0.01 0.14 -0.00 -0.04 1.80 1.89 3huyC1 ARG 85 HG2 -0.00 0.09 0.11 -0.04 1.67 1.82 3huyC1 ARG 85 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 3huyC1 ARG 85 HD2 -0.01 -0.08 0.05 -0.04 3.22 3.14 3huyC1 ARG 85 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 3huyC1 VAL 86 H -0.00 0.29 -0.67 -0.55 8.24 7.31 3huyC1 VAL 86 HA -0.00 0.03 0.52 -0.75 4.13 3.92 3huyC1 VAL 86 HB -0.00 -0.04 0.21 -0.04 2.12 2.25 3huyC1 VAL 86 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 3huyC1 VAL 86 HG23 -0.00 0.07 0.14 -0.04 0.95 1.11 3huyC1 LEU 87 H -0.00 0.28 -0.64 -0.55 8.37 7.46 3huyC1 LEU 87 HA -0.00 0.09 0.77 -0.75 4.35 4.45 3huyC1 LEU 87 HB2 -0.00 0.03 0.19 -0.04 1.64 1.81 3huyC1 LEU 87 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.54 3huyC1 LEU 87 HG -0.00 0.16 0.02 -0.04 1.64 1.77 3huyC1 LEU 87 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 3huyC1 LEU 87 HD23 0.00 -0.03 0.08 -0.04 0.89 0.90 3huyC1 ARG 88 H -0.01 0.61 0.24 -0.55 8.46 8.76 3huyC1 ARG 88 HA -0.01 0.12 0.44 -0.75 4.34 4.14 3huyC1 ARG 88 HB2 -0.01 0.03 0.17 -0.04 1.90 2.05 3huyC1 ARG 88 HB3 -0.01 0.08 0.10 -0.04 1.80 1.93 3huyC1 ARG 88 HG2 -0.01 0.07 0.00 -0.04 1.67 1.70 3huyC1 ARG 88 HG3 -0.01 0.05 0.00 -0.04 1.67 1.67 3huyC1 ARG 88 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3huyC1 ARG 88 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3huyC1 GLU 89 H -0.01 0.19 -0.18 -0.55 8.60 8.05 3huyC1 GLU 89 HA -0.01 0.10 0.45 -0.75 4.29 4.08 3huyC1 GLU 89 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 3huyC1 GLU 89 HB3 -0.01 0.12 0.13 -0.04 1.99 2.20 3huyC1 GLU 89 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.24 3huyC1 GLU 89 HG3 -0.00 -0.10 -0.16 -0.04 2.34 2.04 3huyC1 GLU 90 H -0.00 0.02 -0.35 -0.55 8.60 7.72 3huyC1 GLU 90 HA -0.00 0.00 0.29 -0.75 4.29 3.83 3huyC1 GLU 90 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 3huyC1 GLU 90 HB3 0.00 -0.03 0.07 -0.04 1.99 1.98 3huyC1 GLU 90 HG2 -0.00 -0.10 0.15 -0.04 2.34 2.35 3huyC1 GLU 90 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 3huyC1 LEU 91 H -0.00 0.51 -0.27 -0.55 8.37 8.05 3huyC1 LEU 91 HA -0.00 0.00 0.50 -0.75 4.35 4.10 3huyC1 LEU 91 HB2 -0.00 0.15 0.15 -0.04 1.64 1.89 3huyC1 LEU 91 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 3huyC1 LEU 91 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 3huyC1 LEU 91 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 3huyC1 LEU 91 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3huyC1 ALA 92 H -0.01 0.41 0.00 -0.55 8.40 8.25 3huyC1 ALA 92 HA -0.02 0.25 0.54 -0.75 4.34 4.35 3huyC1 ALA 92 HB3 -0.01 -0.06 0.20 -0.04 1.41 1.50 3huyC1 LYS 93 H -0.01 0.25 -0.76 -0.55 8.42 7.35 3huyC1 LYS 93 HA -0.01 -0.06 0.32 -0.75 4.32 3.82 3huyC1 LYS 93 HB2 -0.00 -0.02 -0.05 -0.04 1.87 1.76 3huyC1 LYS 93 HB3 -0.00 0.24 0.22 -0.04 1.79 2.21 3huyC1 LYS 93 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 3huyC1 LYS 93 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.30 3huyC1 LYS 93 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 3huyC1 LYS 93 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3huyC1 LYS 93 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3huyC1 LYS 93 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3huyC1 LEU 94 H -0.00 0.35 0.05 -0.55 8.37 8.22 3huyC1 LEU 94 HA -0.00 -0.05 0.37 -0.75 4.35 3.91 3huyC1 LEU 94 HB2 0.00 -0.08 0.05 -0.04 1.64 1.57 3huyC1 LEU 94 HB3 0.00 -0.05 0.15 -0.04 1.64 1.71 3huyC1 LEU 94 HG -0.00 0.27 0.26 -0.04 1.64 2.13 3huyC1 LEU 94 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 3huyC1 LEU 94 HD23 0.01 -0.05 0.02 -0.04 0.89 0.83 3huyC1 THR 95 H -0.01 0.43 -0.45 -0.55 8.28 7.70 3huyC1 THR 95 HA -0.02 0.06 0.70 -0.75 4.39 4.37 3huyC1 THR 95 HB -0.02 -0.01 -0.06 -0.04 4.32 4.18 3huyC1 THR 95 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.17 3huyC1 GLY 96 H -0.02 0.02 0.14 -0.55 8.43 8.02 3huyC1 GLY 96 HA2 -0.02 0.26 0.79 -0.51 4.01 4.52 3huyC1 GLY 96 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 3huyC1 LYS 97 H -0.03 0.19 0.18 -0.55 8.42 8.20 3huyC1 LYS 97 HA -0.04 -0.01 0.30 -0.75 4.32 3.82 3huyC1 LYS 97 HB2 -0.06 0.10 0.38 -0.04 1.87 2.26 3huyC1 LYS 97 HB3 -0.05 0.07 -0.31 -0.04 1.79 1.46 3huyC1 LYS 97 HG2 -0.05 0.11 -0.31 -0.04 1.46 1.16 3huyC1 LYS 97 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 3huyC1 LYS 97 HD2 -0.11 0.04 -0.08 -0.04 1.69 1.50 3huyC1 LYS 97 HD3 -0.09 0.09 -0.17 -0.04 1.68 1.47 3huyC1 LYS 97 HE2 -0.10 -0.30 0.02 -0.04 2.99 2.57 3huyC1 LYS 97 HE3 -0.16 0.03 -0.12 -0.04 2.99 2.71 3huyC1 ASN 98 H -0.04 0.15 0.02 -0.55 8.53 8.12 3huyC1 ASN 98 HA -0.02 0.07 0.48 -0.75 4.76 4.54 3huyC1 ASN 98 HB2 -0.03 0.04 0.16 -0.04 2.88 3.02 3huyC1 ASN 98 HB3 -0.03 -0.00 0.16 -0.04 2.79 2.87 3huyC1 ASN 98 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 3huyC1 ASN 98 HD22 -0.02 0.07 0.07 -0.04 7.74 7.82 3huyC1 VAL 99 H -0.02 0.25 0.21 -0.55 8.24 8.12 3huyC1 VAL 99 HA -0.02 -0.07 1.03 -0.75 4.13 4.31 3huyC1 VAL 99 HB -0.01 0.09 0.09 -0.04 2.12 2.25 3huyC1 VAL 99 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.67 3huyC1 VAL 99 HG23 -0.02 0.03 0.23 -0.04 0.95 1.15 3huyC1 ALA 100 H -0.01 0.02 -0.04 -0.55 8.40 7.82 3huyC1 ALA 100 HA -0.01 0.02 0.31 -0.75 4.34 3.91 3huyC1 ALA 100 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.30 3huyC1 LEU 101 H -0.01 -0.04 0.06 -0.55 8.37 7.83 3huyC1 LEU 101 HA -0.02 0.32 0.33 -0.75 4.35 4.23 3huyC1 LEU 101 HB2 -0.01 0.31 -0.54 -0.04 1.64 1.36 3huyC1 LEU 101 HB3 -0.01 -0.14 0.08 -0.04 1.64 1.53 3huyC1 LEU 101 HG -0.01 0.10 0.16 -0.04 1.64 1.85 3huyC1 LEU 101 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3huyC1 LEU 101 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 3huyC1 ASN 102 H -0.03 0.21 0.07 -0.55 8.53 8.23 3huyC1 ASN 102 HA -0.03 0.04 0.45 -0.75 4.76 4.47 3huyC1 ASN 102 HB2 -0.04 0.01 0.17 -0.04 2.88 2.97 3huyC1 ASN 102 HB3 -0.04 0.02 0.02 -0.04 2.79 2.75 3huyC1 ASN 102 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 3huyC1 ASN 102 HD22 -0.01 0.01 0.04 -0.04 7.74 7.75 3huyC1 VAL 103 H -0.03 0.20 0.23 -0.55 8.24 8.10 3huyC1 VAL 103 HA -0.05 0.28 0.40 -0.75 4.13 4.00 3huyC1 VAL 103 HB -0.01 -0.07 0.17 -0.04 2.12 2.16 3huyC1 VAL 103 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 3huyC1 VAL 103 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 3huyC1 GLN 104 H -0.12 0.67 0.16 -0.55 8.47 8.64 3huyC1 GLN 104 HA 0.00 -0.09 0.29 -0.75 4.36 3.81 3huyC1 GLN 104 HB2 -0.30 0.05 -0.01 -0.04 2.15 1.85 3huyC1 GLN 104 HB3 0.22 0.04 -0.06 -0.04 2.02 2.17 3huyC1 GLN 104 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 3huyC1 GLN 104 HG3 0.08 -0.04 -0.03 -0.04 2.39 2.36 3huyC1 GLN 104 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 3huyC1 GLN 104 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.58 3huyC1 GLU 105 H 0.02 0.00 0.20 -0.55 8.60 8.27 3huyC1 GLU 105 HA 0.03 0.14 0.37 -0.75 4.29 4.07 3huyC1 GLU 105 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 3huyC1 GLU 105 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 3huyC1 GLU 105 HG2 0.02 0.11 -0.14 -0.04 2.34 2.29 3huyC1 GLU 105 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 3huyC1 VAL 106 H 0.03 0.23 0.29 -0.55 8.24 8.24 3huyC1 VAL 106 HA 0.03 0.07 0.79 -0.75 4.13 4.27 3huyC1 VAL 106 HB 0.02 -0.10 0.13 -0.04 2.12 2.13 3huyC1 VAL 106 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.74 3huyC1 VAL 106 HG23 0.05 0.11 -0.21 -0.04 0.95 0.87 3huyC1 GLN 107 H 0.01 0.17 0.08 -0.55 8.47 8.18 3huyC1 GLN 107 HA 0.00 0.02 0.31 -0.75 4.36 3.95 3huyC1 GLN 107 HB2 -0.00 -0.06 0.16 -0.04 2.15 2.20 3huyC1 GLN 107 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.98 3huyC1 GLN 107 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 3huyC1 GLN 107 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 3huyC1 GLN 107 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 3huyC1 GLN 107 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3huyC1 ASN 108 H -0.01 0.11 -0.07 -0.55 8.53 8.01 3huyC1 ASN 108 HA -0.01 0.26 0.99 -0.75 4.76 5.24 3huyC1 ASN 108 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.87 3huyC1 ASN 108 HB3 -0.02 -0.08 0.01 -0.04 2.79 2.66 3huyC1 ASN 108 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 3huyC1 ASN 108 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 3huyC1 PRO 109 HA -0.01 0.13 0.60 -0.51 4.44 4.65 3huyC1 PRO 109 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 3huyC1 PRO 109 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 3huyC1 PRO 109 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 3huyC1 PRO 109 HG3 -0.00 0.18 0.03 -0.04 2.03 2.20 3huyC1 PRO 109 HD2 -0.01 -0.04 0.29 -0.04 3.68 3.88 3huyC1 PRO 109 HD3 -0.01 0.35 0.34 -0.04 3.65 4.29 3huyC1 ASN 110 H -0.01 0.19 0.11 -0.55 8.53 8.28 3huyC1 ASN 110 HA -0.02 0.04 0.32 -0.75 4.76 4.35 3huyC1 ASN 110 HB2 -0.01 0.03 0.07 -0.04 2.88 2.93 3huyC1 ASN 110 HB3 -0.01 0.08 -0.12 -0.04 2.79 2.69 3huyC1 ASN 110 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.04 3huyC1 ASN 110 HD22 -0.01 0.02 0.11 -0.04 7.74 7.82 3huyC1 LEU 111 H -0.02 -0.02 -0.66 -0.55 8.37 7.13 3huyC1 LEU 111 HA -0.02 0.15 0.52 -0.75 4.35 4.24 3huyC1 LEU 111 HB2 -0.02 -0.06 -0.03 -0.04 1.64 1.49 3huyC1 LEU 111 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 3huyC1 LEU 111 HG -0.02 -0.11 -0.02 -0.04 1.64 1.44 3huyC1 LEU 111 HD13 -0.02 0.02 0.11 -0.04 0.93 0.99 3huyC1 LEU 111 HD23 -0.03 0.09 0.03 -0.04 0.89 0.94 3huyC1 SER 112 H -0.02 0.68 -0.53 -0.55 8.46 8.05 3huyC1 SER 112 HA -0.02 0.08 0.80 -0.75 4.49 4.60 3huyC1 SER 112 HB2 -0.01 0.13 0.14 -0.04 3.95 4.17 3huyC1 SER 112 HB3 -0.02 0.15 0.29 -0.04 3.93 4.31 3huyC1 ALA 113 H -0.02 0.20 0.11 -0.55 8.40 8.14 3huyC1 ALA 113 HA -0.05 0.07 0.32 -0.75 4.34 3.93 3huyC1 ALA 113 HB3 -0.03 0.10 -0.19 -0.04 1.41 1.25 3huyC1 PRO 114 HA -0.10 -0.04 0.36 -0.51 4.44 4.16 3huyC1 PRO 114 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.24 3huyC1 PRO 114 HB3 -0.04 -0.01 0.07 -0.04 2.02 1.99 3huyC1 PRO 114 HG2 -0.02 0.23 0.08 -0.04 2.03 2.28 3huyC1 PRO 114 HG3 -0.02 -0.13 0.02 -0.04 2.03 1.86 3huyC1 PRO 114 HD2 -0.03 0.14 0.04 -0.04 3.68 3.80 3huyC1 PRO 114 HD3 -0.02 0.01 0.08 -0.04 3.65 3.68 3huyC1 LEU 115 H -0.04 0.11 -0.98 -0.55 8.37 6.92 3huyC1 LEU 115 HA -0.03 0.05 0.46 -0.75 4.35 4.08 3huyC1 LEU 115 HB2 -0.02 0.28 0.13 -0.04 1.64 1.99 3huyC1 LEU 115 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 3huyC1 LEU 115 HG -0.01 -0.07 -0.03 -0.04 1.64 1.49 3huyC1 LEU 115 HD13 -0.00 0.01 0.08 -0.04 0.93 0.98 3huyC1 LEU 115 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 3huyC1 VAL 116 H -0.05 0.62 0.13 -0.55 8.24 8.40 3huyC1 VAL 116 HA -0.04 -0.02 0.35 -0.75 4.13 3.67 3huyC1 VAL 116 HB -0.07 -0.02 -0.07 -0.04 2.12 1.91 3huyC1 VAL 116 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.94 3huyC1 VAL 116 HG23 -0.05 0.06 0.07 -0.04 0.95 0.99 3huyC1 ALA 117 H -0.09 0.38 -0.66 -0.55 8.40 7.48 3huyC1 ALA 117 HA -0.10 0.02 0.29 -0.75 4.34 3.80 3huyC1 ALA 117 HB3 -0.15 0.07 -0.15 -0.04 1.41 1.13 3huyC1 GLN 118 H -0.09 0.39 -0.11 -0.55 8.47 8.12 3huyC1 GLN 118 HA -0.11 -0.02 0.37 -0.75 4.36 3.84 3huyC1 GLN 118 HB2 -0.02 0.17 0.13 -0.04 2.15 2.39 3huyC1 GLN 118 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.97 3huyC1 GLN 118 HG2 -0.20 -0.06 0.04 -0.04 2.40 2.14 3huyC1 GLN 118 HG3 -0.13 0.03 0.05 -0.04 2.39 2.30 3huyC1 GLN 118 HE21 0.02 -0.11 -0.01 -0.04 6.97 6.84 3huyC1 GLN 118 HE22 -0.22 -0.00 0.03 -0.04 7.69 7.46 3huyC1 ARG 119 H -0.04 0.46 -0.46 -0.55 8.46 7.86 3huyC1 ARG 119 HA -0.02 0.02 0.35 -0.75 4.34 3.93 3huyC1 ARG 119 HB2 -0.03 0.04 0.03 -0.04 1.90 1.89 3huyC1 ARG 119 HB3 -0.04 0.29 0.24 -0.04 1.80 2.25 3huyC1 ARG 119 HG2 -0.04 -0.05 -0.18 -0.04 1.67 1.37 3huyC1 ARG 119 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.55 3huyC1 ARG 119 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 3huyC1 ARG 119 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 3huyC1 VAL 120 H -0.04 0.67 0.02 -0.55 8.24 8.33 3huyC1 VAL 120 HA -0.03 -0.07 0.26 -0.75 4.13 3.53 3huyC1 VAL 120 HB -0.04 0.12 0.04 -0.04 2.12 2.20 3huyC1 VAL 120 HG13 -0.00 -0.04 -0.14 -0.04 0.97 0.75 3huyC1 VAL 120 HG23 -0.03 0.06 0.03 -0.04 0.95 0.96 3huyC1 ALA 121 H -0.05 0.59 -0.46 -0.55 8.40 7.93 3huyC1 ALA 121 HA -0.03 -0.00 0.38 -0.75 4.34 3.92 3huyC1 ALA 121 HB3 -0.09 0.01 0.05 -0.04 1.41 1.35 3huyC1 GLU 122 H -0.03 0.64 -0.17 -0.55 8.60 8.50 3huyC1 GLU 122 HA -0.01 -0.02 0.34 -0.75 4.29 3.85 3huyC1 GLU 122 HB2 -0.06 0.10 0.25 -0.04 2.09 2.34 3huyC1 GLU 122 HB3 -0.06 -0.08 0.00 -0.04 1.99 1.81 3huyC1 GLU 122 HG2 0.07 -0.10 0.03 -0.04 2.34 2.31 3huyC1 GLU 122 HG3 0.04 0.41 0.18 -0.04 2.34 2.93 3huyC1 GLN 123 H -0.09 0.38 -0.03 -0.55 8.47 8.18 3huyC1 GLN 123 HA -0.29 0.00 0.26 -0.75 4.36 3.58 3huyC1 GLN 123 HB2 -0.03 0.10 0.04 -0.04 2.15 2.23 3huyC1 GLN 123 HB3 -0.04 -0.08 -0.08 -0.04 2.02 1.78 3huyC1 GLN 123 HG2 -0.20 -0.01 0.01 -0.04 2.40 2.15 3huyC1 GLN 123 HG3 -0.08 0.08 -0.13 -0.04 2.39 2.22 3huyC1 GLN 123 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 3huyC1 GLN 123 HE22 -0.28 -0.00 -0.04 -0.04 7.69 7.33 3huyC1 ILE 124 H -0.00 0.75 -0.34 -0.55 8.25 8.12 3huyC1 ILE 124 HA 0.09 -0.08 0.38 -0.75 4.18 3.82 3huyC1 ILE 124 HB 0.01 0.27 0.18 -0.04 1.89 2.31 3huyC1 ILE 124 HG12 0.08 -0.12 0.04 -0.04 1.49 1.46 3huyC1 ILE 124 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 3huyC1 ILE 124 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 3huyC1 ILE 124 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 3huyC1 GLU 125 H 0.00 0.65 0.02 -0.55 8.60 8.73 3huyC1 GLU 125 HA 0.02 -0.04 0.51 -0.75 4.29 4.03 3huyC1 GLU 125 HB2 -0.01 0.14 0.10 -0.04 2.09 2.28 3huyC1 GLU 125 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 3huyC1 GLU 125 HG2 -0.04 -0.07 -0.20 -0.04 2.34 1.99 3huyC1 GLU 125 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 3huyC1 ARG 126 H 0.00 0.42 -0.58 -0.55 8.46 7.75 3huyC1 ARG 126 HA 0.05 0.05 0.53 -0.75 4.34 4.22 3huyC1 ARG 126 HB2 -0.26 0.13 0.08 -0.04 1.90 1.80 3huyC1 ARG 126 HB3 -0.20 -0.08 0.07 -0.04 1.80 1.56 3huyC1 ARG 126 HG2 -0.10 -0.01 -0.09 -0.04 1.67 1.44 3huyC1 ARG 126 HG3 -0.13 0.09 -0.36 -0.04 1.67 1.23 3huyC1 ARG 126 HD2 -0.61 -0.06 -0.09 -0.04 3.22 2.42 3huyC1 ARG 126 HD3 -0.41 -0.01 -0.05 -0.04 3.22 2.70 3huyC1 ARG 127 H 0.13 0.31 -0.63 -0.55 8.46 7.72 3huyC1 ARG 127 HA 0.16 0.02 0.33 -0.75 4.34 4.09 3huyC1 ARG 127 HB2 0.14 0.15 -0.11 -0.04 1.90 2.04 3huyC1 ARG 127 HB3 0.10 -0.10 0.17 -0.04 1.80 1.93 3huyC1 ARG 127 HG2 0.11 -0.07 -0.01 -0.04 1.67 1.66 3huyC1 ARG 127 HG3 0.13 0.03 0.00 -0.04 1.67 1.80 3huyC1 ARG 127 HD2 0.09 0.21 -0.23 -0.04 3.22 3.25 3huyC1 ARG 127 HD3 0.09 -0.03 -0.13 -0.04 3.22 3.10 3huyC1 PHE 128 H 0.29 0.32 -0.15 -0.55 8.34 8.25 3huyC1 PHE 128 HA 0.02 0.17 0.76 -0.75 4.62 4.82 3huyC1 PHE 128 HB2 0.02 0.11 -0.10 -0.04 3.15 3.14 3huyC1 PHE 128 HB3 0.01 -0.07 -0.16 -0.04 3.06 2.81 3huyC1 PHE 128 HD2 0.01 0.17 -0.26 -0.04 7.28 7.16 3huyC1 PHE 128 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3huyC1 PHE 128 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 3huyC1 ALA 129 H -0.05 0.17 0.09 -0.55 8.40 8.07 3huyC1 ALA 129 HA 0.03 0.05 0.40 -0.75 4.34 4.06 3huyC1 ALA 129 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3huyC1 VAL 130 H 0.06 0.18 0.26 -0.55 8.24 8.19 3huyC1 VAL 130 HA 0.08 0.12 0.28 -0.75 4.13 3.85 3huyC1 VAL 130 HB 0.05 -0.10 0.15 -0.04 2.12 2.18 3huyC1 VAL 130 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3huyC1 VAL 130 HG23 0.07 0.03 0.12 -0.04 0.95 1.13 3huyC1 ARG 131 H 0.04 0.13 -0.02 -0.55 8.46 8.06 3huyC1 ARG 131 HA 0.05 0.10 0.35 -0.75 4.34 4.08 3huyC1 ARG 131 HB2 0.05 0.07 0.11 -0.04 1.90 2.09 3huyC1 ARG 131 HB3 0.04 -0.05 0.07 -0.04 1.80 1.82 3huyC1 ARG 131 HG2 0.03 -0.00 -0.23 -0.04 1.67 1.43 3huyC1 ARG 131 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.58 3huyC1 ARG 131 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 3huyC1 ARG 131 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 3huyC1 ARG 132 H 0.04 0.02 -0.55 -0.55 8.46 7.41 3huyC1 ARG 132 HA 0.03 0.07 0.33 -0.75 4.34 4.01 3huyC1 ARG 132 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 3huyC1 ARG 132 HB3 0.05 0.18 0.12 -0.04 1.80 2.11 3huyC1 ARG 132 HG2 0.04 0.02 -0.21 -0.04 1.67 1.49 3huyC1 ARG 132 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 3huyC1 ARG 132 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 3huyC1 ARG 132 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 3huyC1 ALA 133 H 0.08 0.60 0.01 -0.55 8.40 8.54 3huyC1 ALA 133 HA 0.06 0.02 0.30 -0.75 4.34 3.97 3huyC1 ALA 133 HB3 0.08 0.02 0.01 -0.04 1.41 1.47 3huyC1 ILE 134 H 0.03 0.42 -0.59 -0.55 8.25 7.56 3huyC1 ILE 134 HA -0.00 0.06 0.66 -0.75 4.18 4.14 3huyC1 ILE 134 HB 0.02 0.12 0.10 -0.04 1.89 2.09 3huyC1 ILE 134 HG12 0.03 0.47 -0.06 -0.04 1.49 1.89 3huyC1 ILE 134 HG13 0.02 -0.09 -0.17 -0.04 1.21 0.93 3huyC1 ILE 134 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3huyC1 ILE 134 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 3huyC1 LYS 135 H 0.02 0.76 0.17 -0.55 8.42 8.83 3huyC1 LYS 135 HA -0.00 0.02 0.44 -0.75 4.32 4.02 3huyC1 LYS 135 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 3huyC1 LYS 135 HB3 0.03 0.06 0.09 -0.04 1.79 1.92 3huyC1 LYS 135 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 3huyC1 LYS 135 HG3 0.02 -0.01 0.16 -0.04 1.46 1.60 3huyC1 LYS 135 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 3huyC1 LYS 135 HD3 0.05 0.02 0.06 -0.04 1.68 1.77 3huyC1 LYS 135 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 3huyC1 LYS 135 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3huyC1 GLN 136 H 0.01 -0.15 -1.52 -0.55 8.47 6.26 3huyC1 GLN 136 HA 0.01 0.13 0.71 -0.75 4.36 4.46 3huyC1 GLN 136 HB2 0.03 0.48 -0.02 -0.04 2.15 2.60 3huyC1 GLN 136 HB3 0.02 0.10 -0.00 -0.04 2.02 2.10 3huyC1 GLN 136 HG2 0.02 -0.04 -0.05 -0.04 2.40 2.29 3huyC1 GLN 136 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 3huyC1 GLN 136 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.85 3huyC1 GLN 136 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 3huyC1 ALA 137 H 0.00 0.34 0.19 -0.55 8.40 8.38 3huyC1 ALA 137 HA -0.01 0.05 0.63 -0.75 4.34 4.25 3huyC1 ALA 137 HB3 -0.02 0.02 0.18 -0.04 1.41 1.55 3huyC1 VAL 138 H -0.02 0.63 -0.02 -0.55 8.24 8.29 3huyC1 VAL 138 HA -0.04 0.07 0.47 -0.75 4.13 3.88 3huyC1 VAL 138 HB -0.03 0.01 -0.07 -0.04 2.12 1.99 3huyC1 VAL 138 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.72 3huyC1 VAL 138 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 3huyC1 GLN 139 H -0.01 0.06 -0.87 -0.55 8.47 7.11 3huyC1 GLN 139 HA -0.00 0.06 0.36 -0.75 4.36 4.02 3huyC1 GLN 139 HB2 0.00 0.08 -0.02 -0.04 2.15 2.17 3huyC1 GLN 139 HB3 0.00 0.34 0.07 -0.04 2.02 2.38 3huyC1 GLN 139 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 3huyC1 GLN 139 HG3 0.00 -0.02 -0.16 -0.04 2.39 2.18 3huyC1 GLN 139 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 3huyC1 GLN 139 HE22 0.00 0.06 -0.05 -0.04 7.69 7.66 3huyC1 ARG 140 H -0.01 0.20 -0.19 -0.55 8.46 7.90 3huyC1 ARG 140 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 3huyC1 ARG 140 HB2 -0.01 -0.13 0.34 -0.04 1.90 2.06 3huyC1 ARG 140 HB3 -0.02 0.14 0.08 -0.04 1.80 1.97 3huyC1 ARG 140 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.63 3huyC1 ARG 140 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 3huyC1 ARG 140 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.20 3huyC1 ARG 140 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3huyC1 VAL 141 H -0.01 0.21 -0.71 -0.55 8.24 7.17 3huyC1 VAL 141 HA -0.01 0.08 0.44 -0.75 4.13 3.88 3huyC1 VAL 141 HB -0.01 0.04 -0.03 -0.04 2.12 2.07 3huyC1 VAL 141 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 3huyC1 VAL 141 HG23 -0.02 0.09 0.03 -0.04 0.95 1.01 3huyC1 MET 142 H -0.01 0.35 -0.15 -0.55 8.47 8.11 3huyC1 MET 142 HA -0.01 0.03 0.37 -0.75 4.52 4.15 3huyC1 MET 142 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 3huyC1 MET 142 HB3 0.00 -0.02 0.09 -0.04 2.03 2.06 3huyC1 MET 142 HG2 -0.01 0.28 0.03 -0.04 2.63 2.88 3huyC1 MET 142 HG3 0.01 -0.10 -0.17 -0.04 2.56 2.25 3huyC1 MET 142 HE3 0.03 -0.02 -0.44 -0.04 2.10 1.63 3huyC1 GLU 143 H -0.01 0.14 -1.15 -0.55 8.60 7.04 3huyC1 GLU 143 HA -0.00 0.11 0.74 -0.75 4.29 4.38 3huyC1 GLU 143 HB2 -0.01 0.08 -0.00 -0.04 2.09 2.13 3huyC1 GLU 143 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 3huyC1 GLU 143 HG2 -0.00 -0.04 -0.11 -0.04 2.34 2.15 3huyC1 GLU 143 HG3 -0.00 0.09 -0.46 -0.04 2.34 1.92 3huyC1 SER 144 H -0.01 0.33 0.01 -0.55 8.46 8.25 3huyC1 SER 144 HA -0.01 0.03 0.45 -0.75 4.49 4.21 3huyC1 SER 144 HB2 -0.01 -0.08 0.19 -0.04 3.95 4.00 3huyC1 SER 144 HB3 -0.01 0.01 0.19 -0.04 3.93 4.08 3huyC1 GLY 145 H -0.01 0.70 -0.90 -0.55 8.43 7.67 3huyC1 GLY 145 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 3huyC1 GLY 145 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.71 3huyC1 ALA 146 H -0.03 0.07 0.04 -0.55 8.40 7.94 3huyC1 ALA 146 HA -0.06 0.22 0.85 -0.75 4.34 4.60 3huyC1 ALA 146 HB3 -0.02 -0.02 -0.15 -0.04 1.41 1.18 3huyC1 LYS 147 H -0.08 0.36 0.36 -0.55 8.42 8.50 3huyC1 LYS 147 HA -0.06 0.13 0.99 -0.75 4.32 4.63 3huyC1 LYS 147 HB2 -0.70 0.30 -0.29 -0.04 1.87 1.14 3huyC1 LYS 147 HB3 -0.89 -0.13 -0.10 -0.04 1.79 0.62 3huyC1 LYS 147 HG2 -0.28 -0.07 -0.19 -0.04 1.46 0.88 3huyC1 LYS 147 HG3 -0.67 0.59 0.04 -0.04 1.46 1.37 3huyC1 LYS 147 HD2 -0.18 -0.10 0.00 -0.04 1.69 1.37 3huyC1 LYS 147 HD3 -0.10 -0.00 0.09 -0.04 1.68 1.63 3huyC1 LYS 147 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.83 3huyC1 LYS 147 HE3 -0.18 0.04 0.03 -0.04 2.99 2.83 3huyC1 GLY 148 H 0.09 0.28 0.42 -0.55 8.43 8.67 3huyC1 GLY 148 HA2 0.12 -0.03 0.85 -0.51 4.01 4.43 3huyC1 GLY 148 HA3 0.24 0.55 0.58 -0.51 4.01 4.86 3huyC1 ALA 149 H 0.02 0.42 0.24 -0.55 8.40 8.53 3huyC1 ALA 149 HA 0.04 0.44 0.95 -0.75 4.34 5.02 3huyC1 ALA 149 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3huyC1 LYS 150 H 0.02 0.34 0.27 -0.55 8.42 8.50 3huyC1 LYS 150 HA -0.19 0.29 0.87 -0.75 4.32 4.53 3huyC1 LYS 150 HB2 -0.15 0.04 -0.16 -0.04 1.87 1.56 3huyC1 LYS 150 HB3 0.23 -0.05 0.01 -0.04 1.79 1.94 3huyC1 LYS 150 HG2 0.02 -0.01 -0.42 -0.04 1.46 1.01 3huyC1 LYS 150 HG3 -0.59 0.00 -0.15 -0.04 1.46 0.68 3huyC1 LYS 150 HD2 -0.22 0.00 -0.12 -0.04 1.69 1.31 3huyC1 LYS 150 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 3huyC1 LYS 150 HE2 0.17 -0.02 -0.16 -0.04 2.99 2.93 3huyC1 LYS 150 HE3 -0.72 -0.02 -0.12 -0.04 2.99 2.09 3huyC1 VAL 151 H -0.17 0.48 0.30 -0.55 8.24 8.31 3huyC1 VAL 151 HA -0.18 0.42 1.05 -0.75 4.13 4.67 3huyC1 VAL 151 HB -0.08 -0.07 0.02 -0.04 2.12 1.95 3huyC1 VAL 151 HG13 -0.08 0.04 0.06 -0.04 0.97 0.95 3huyC1 VAL 151 HG23 -0.09 0.00 -0.07 -0.04 0.95 0.75 3huyC1 ILE 152 H -0.08 0.40 0.26 -0.55 8.25 8.28 3huyC1 ILE 152 HA 0.04 0.03 0.84 -0.75 4.18 4.33 3huyC1 ILE 152 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 3huyC1 ILE 152 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.46 3huyC1 ILE 152 HG13 0.02 -0.01 -0.80 -0.04 1.21 0.38 3huyC1 ILE 152 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.79 3huyC1 ILE 152 HD13 0.25 0.01 -0.14 -0.04 0.88 0.96 3huyC1 VAL 153 H 0.07 -0.00 0.19 -0.55 8.24 7.94 3huyC1 VAL 153 HA 0.05 0.42 1.02 -0.75 4.13 4.87 3huyC1 VAL 153 HB 0.06 -0.14 0.05 -0.04 2.12 2.06 3huyC1 VAL 153 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 3huyC1 VAL 153 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 3huyC1 SER 154 H 0.07 0.18 0.12 -0.55 8.46 8.29 3huyC1 SER 154 HA 0.06 0.33 1.04 -0.75 4.49 5.17 3huyC1 SER 154 HB2 0.05 -0.06 0.23 -0.04 3.95 4.13 3huyC1 SER 154 HB3 0.05 0.06 -0.01 -0.04 3.93 3.98 3huyC1 GLY 155 H 0.05 0.12 0.14 -0.55 8.43 8.20 3huyC1 GLY 155 HA2 0.05 -0.17 0.46 -0.51 4.01 3.83 3huyC1 GLY 155 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 3huyC1 ARG 156 H 0.04 -0.19 0.29 -0.55 8.46 8.05 3huyC1 ARG 156 HA -0.00 0.14 0.08 -0.75 4.34 3.80 3huyC1 ARG 156 HB2 0.19 0.20 0.30 -0.04 1.90 2.55 3huyC1 ARG 156 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 3huyC1 ARG 156 HG2 0.04 -0.00 -0.37 -0.04 1.67 1.29 3huyC1 ARG 156 HG3 0.08 -0.14 -0.55 -0.04 1.67 1.02 3huyC1 ARG 156 HD2 0.08 -0.09 -0.02 -0.04 3.22 3.15 3huyC1 ARG 156 HD3 0.19 0.06 -0.02 -0.04 3.22 3.40 3huyC1 ILE 157 H 0.02 0.07 0.08 -0.55 8.25 7.87 3huyC1 ILE 157 HA 0.04 0.08 0.45 -0.75 4.18 4.00 3huyC1 ILE 157 HB 0.02 0.01 0.09 -0.04 1.89 1.97 3huyC1 ILE 157 HG12 0.06 -0.02 -0.15 -0.04 1.49 1.33 3huyC1 ILE 157 HG13 0.05 0.18 -0.05 -0.04 1.21 1.34 3huyC1 ILE 157 HG23 0.03 0.00 -0.10 -0.04 0.93 0.83 3huyC1 ILE 157 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.69 3huyC1 GLY 158 H -0.02 0.20 0.20 -0.55 8.43 8.27 3huyC1 GLY 158 HA2 -0.05 0.04 0.34 -0.51 4.01 3.84 3huyC1 GLY 158 HA3 -0.06 0.12 0.61 -0.51 4.01 4.17 3huyC1 GLY 159 H -0.40 0.34 -0.26 -0.55 8.43 7.56 3huyC1 GLY 159 HA2 -1.63 0.04 0.29 -0.51 4.01 2.20 3huyC1 GLY 159 HA3 -0.59 0.07 0.45 -0.51 4.01 3.44 3huyC1 ALA 160 H -0.16 0.07 -0.97 -0.55 8.40 6.79 3huyC1 ALA 160 HA -0.08 0.03 0.22 -0.75 4.34 3.76 3huyC1 ALA 160 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 3huyC1 GLU 161 H -0.03 0.06 0.15 -0.55 8.60 8.24 3huyC1 GLU 161 HA -0.00 0.21 0.57 -0.75 4.29 4.31 3huyC1 GLU 161 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 3huyC1 GLU 161 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.91 3huyC1 GLU 161 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 3huyC1 GLU 161 HG3 0.00 0.06 0.03 -0.04 2.34 2.40 3huyC1 GLN 162 H -0.01 -0.01 -0.07 -0.55 8.47 7.82 3huyC1 GLN 162 HA 0.00 0.12 0.64 -0.75 4.36 4.37 3huyC1 GLN 162 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 3huyC1 GLN 162 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 3huyC1 GLN 162 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 3huyC1 GLN 162 HG3 0.00 0.18 -0.25 -0.04 2.39 2.29 3huyC1 GLN 162 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 3huyC1 GLN 162 HE22 0.01 0.15 0.05 -0.04 7.69 7.85 3huyC1 ALA 163 H 0.01 0.19 0.16 -0.55 8.40 8.22 3huyC1 ALA 163 HA 0.03 -0.25 0.46 -0.75 4.34 3.83 3huyC1 ALA 163 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3huyC1 ARG 164 H 0.03 -0.15 0.23 -0.55 8.46 8.02 3huyC1 ARG 164 HA 0.02 0.28 0.98 -0.75 4.34 4.87 3huyC1 ARG 164 HB2 0.01 0.10 -0.00 -0.04 1.90 1.97 3huyC1 ARG 164 HB3 0.03 -0.03 0.15 -0.04 1.80 1.91 3huyC1 ARG 164 HG2 0.03 0.02 0.21 -0.04 1.67 1.89 3huyC1 ARG 164 HG3 0.01 0.06 0.05 -0.04 1.67 1.75 3huyC1 ARG 164 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 3huyC1 ARG 164 HD3 0.02 0.03 0.04 -0.04 3.22 3.26 3huyC1 THR 165 H 0.04 0.24 0.15 -0.55 8.28 8.17 3huyC1 THR 165 HA 0.08 0.46 0.65 -0.75 4.39 4.83 3huyC1 THR 165 HB 0.06 -0.03 -0.05 -0.04 4.32 4.25 3huyC1 THR 165 HG23 0.16 -0.02 -0.04 -0.04 1.22 1.28 3huyC1 GLU 166 H 0.11 0.18 0.26 -0.55 8.60 8.60 3huyC1 GLU 166 HA 0.12 0.29 1.01 -0.75 4.29 4.95 3huyC1 GLU 166 HB2 0.07 -0.05 -0.05 -0.04 2.09 2.02 3huyC1 GLU 166 HB3 0.07 -0.02 0.01 -0.04 1.99 2.02 3huyC1 GLU 166 HG2 0.06 -0.16 -0.02 -0.04 2.34 2.17 3huyC1 GLU 166 HG3 0.08 0.08 0.12 -0.04 2.34 2.59 3huyC1 TRP 167 H 0.29 0.02 -0.01 -0.55 7.97 7.73 3huyC1 TRP 167 HA 0.04 0.09 0.48 -0.75 4.62 4.48 3huyC1 TRP 167 HB2 0.03 -0.03 0.08 -0.04 3.23 3.27 3huyC1 TRP 167 HB3 0.02 0.02 0.01 -0.04 3.23 3.24 3huyC1 TRP 167 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 3huyC1 TRP 167 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 3huyC1 TRP 167 HE3 0.02 0.02 -0.17 -0.04 7.59 7.42 3huyC1 TRP 167 HZ2 -0.00 -0.00 -0.07 -0.04 7.44 7.33 3huyC1 TRP 167 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 3huyC1 TRP 167 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 3huyC1 ALA 168 H -0.27 0.40 0.21 -0.55 8.40 8.19 3huyC1 ALA 168 HA -0.07 0.13 0.86 -0.75 4.34 4.51 3huyC1 ALA 168 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 3huyC1 ALA 169 H -0.43 0.26 0.18 -0.55 8.40 7.86 3huyC1 ALA 169 HA -0.23 0.18 0.87 -0.75 4.34 4.42 3huyC1 ALA 169 HB3 -0.54 -0.01 0.01 -0.04 1.41 0.82 3huyC1 GLN 170 H -0.08 0.51 0.34 -0.55 8.47 8.70 3huyC1 GLN 170 HA -0.00 0.12 0.77 -0.75 4.36 4.50 3huyC1 GLN 170 HB2 -0.02 -0.02 -0.16 -0.04 2.15 1.91 3huyC1 GLN 170 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 3huyC1 GLN 170 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 3huyC1 GLN 170 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 3huyC1 GLN 170 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 3huyC1 GLN 170 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 3huyC1 GLY 171 H 0.02 0.11 0.16 -0.55 8.43 8.18 3huyC1 GLY 171 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 3huyC1 GLY 171 HA3 0.05 0.15 0.66 -0.51 4.01 4.36 3huyC1 ARG 172 H 0.13 0.60 0.54 -0.55 8.46 9.18 3huyC1 ARG 172 HA 0.00 0.14 0.85 -0.75 4.34 4.58 3huyC1 ARG 172 HB2 0.14 0.10 0.04 -0.04 1.90 2.14 3huyC1 ARG 172 HB3 -0.08 -0.09 0.02 -0.04 1.80 1.61 3huyC1 ARG 172 HG2 0.03 0.11 -0.14 -0.04 1.67 1.63 3huyC1 ARG 172 HG3 0.08 0.01 -0.15 -0.04 1.67 1.57 3huyC1 ARG 172 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.13 3huyC1 ARG 172 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 3huyC1 VAL 173 H -0.11 0.12 -0.06 -0.55 8.24 7.64 3huyC1 VAL 173 HA -0.22 0.19 0.53 -0.75 4.13 3.87 3huyC1 VAL 173 HB -0.11 -0.02 -0.00 -0.04 2.12 1.95 3huyC1 VAL 173 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.64 3huyC1 VAL 173 HG23 0.03 -0.01 -0.44 -0.04 0.95 0.49 3huyC1 PRO 174 HA -0.20 0.09 0.55 -0.51 4.44 4.36 3huyC1 PRO 174 HB2 -0.13 -0.15 0.19 -0.04 2.28 2.14 3huyC1 PRO 174 HB3 -0.17 0.07 0.10 -0.04 2.02 1.98 3huyC1 PRO 174 HG2 -0.45 0.07 0.11 -0.04 2.03 1.71 3huyC1 PRO 174 HG3 -0.43 0.09 0.04 -0.04 2.03 1.69 3huyC1 PRO 174 HD2 -1.01 0.21 -0.09 -0.04 3.68 2.75 3huyC1 PRO 174 HD3 -0.43 0.07 -0.05 -0.04 3.65 3.20 3huyC1 LEU 175 H -0.26 0.34 0.20 -0.55 8.37 8.10 3huyC1 LEU 175 HA -0.06 0.14 0.36 -0.75 4.35 4.04 3huyC1 LEU 175 HB2 -0.27 -0.02 0.08 -0.04 1.64 1.38 3huyC1 LEU 175 HB3 -0.15 0.01 0.13 -0.04 1.64 1.58 3huyC1 LEU 175 HG -0.25 -0.02 -0.17 -0.04 1.64 1.16 3huyC1 LEU 175 HD13 -0.28 -0.02 0.09 -0.04 0.93 0.68 3huyC1 LEU 175 HD23 -0.61 -0.01 -0.05 -0.04 0.89 0.18 3huyC1 HIS 176 H -0.00 -0.05 -0.96 -0.55 8.41 6.86 3huyC1 HIS 176 HA 0.10 0.21 0.78 -0.75 4.63 4.96 3huyC1 HIS 176 HB2 -0.02 -0.06 -0.05 -0.04 3.26 3.09 3huyC1 HIS 176 HB3 0.02 0.01 -0.05 -0.04 3.20 3.13 3huyC1 HIS 176 HD2 -0.03 -0.00 -0.06 -0.04 6.97 6.83 3huyC1 HIS 176 HE1 -0.11 -0.02 -0.05 -0.04 7.75 7.52 3huyC1 THR 177 H 0.05 0.05 0.03 -0.55 8.28 7.86 3huyC1 THR 177 HA 0.05 0.04 0.50 -0.75 4.39 4.23 3huyC1 THR 177 HB -0.03 0.09 0.16 -0.04 4.32 4.49 3huyC1 THR 177 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 3huyC1 LEU 178 H -0.00 0.12 0.20 -0.55 8.37 8.14 3huyC1 LEU 178 HA -0.12 0.16 0.38 -0.75 4.35 4.02 3huyC1 LEU 178 HB2 -0.08 -0.06 0.19 -0.04 1.64 1.64 3huyC1 LEU 178 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.45 3huyC1 LEU 178 HG -0.23 -0.00 0.04 -0.04 1.64 1.41 3huyC1 LEU 178 HD13 -0.91 0.01 -0.06 -0.04 0.93 -0.07 3huyC1 LEU 178 HD23 -0.02 0.03 0.06 -0.04 0.89 0.93 3huyC1 ARG 179 H -0.01 0.06 0.01 -0.55 8.46 7.96 3huyC1 ARG 179 HA -0.01 0.12 0.31 -0.75 4.34 4.00 3huyC1 ARG 179 HB2 0.03 0.11 -0.13 -0.04 1.90 1.87 3huyC1 ARG 179 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 3huyC1 ARG 179 HG2 0.01 -0.13 0.05 -0.04 1.67 1.57 3huyC1 ARG 179 HG3 0.04 0.04 -0.13 -0.04 1.67 1.58 3huyC1 ARG 179 HD2 0.04 -0.14 -0.02 -0.04 3.22 3.05 3huyC1 ARG 179 HD3 0.02 0.09 -0.02 -0.04 3.22 3.27 3huyC1 ALA 180 H 0.03 -0.08 -0.79 -0.55 8.40 7.02 3huyC1 ALA 180 HA 0.18 0.00 0.32 -0.75 4.34 4.09 3huyC1 ALA 180 HB3 -0.03 -0.05 -0.01 -0.04 1.41 1.28 3huyC1 ASN 181 H 0.06 0.16 -0.32 -0.55 8.53 7.89 3huyC1 ASN 181 HA 0.05 -0.11 0.42 -0.75 4.76 4.37 3huyC1 ASN 181 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 3huyC1 ASN 181 HB3 0.08 0.34 -0.16 -0.04 2.79 3.02 3huyC1 ASN 181 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.88 3huyC1 ASN 181 HD22 0.02 -0.09 0.00 -0.04 7.74 7.63 3huyC1 ILE 182 H 0.09 0.19 0.16 -0.55 8.25 8.15 3huyC1 ILE 182 HA 0.16 0.35 0.96 -0.75 4.18 4.89 3huyC1 ILE 182 HB 0.12 -0.05 -0.14 -0.04 1.89 1.77 3huyC1 ILE 182 HG12 0.38 -0.03 -0.07 -0.04 1.49 1.73 3huyC1 ILE 182 HG13 0.19 -0.01 -0.72 -0.04 1.21 0.63 3huyC1 ILE 182 HG23 0.19 0.02 -0.41 -0.04 0.93 0.69 3huyC1 ILE 182 HD13 -0.06 -0.01 -0.30 -0.04 0.88 0.47 3huyC1 ASP 183 H 0.11 0.49 0.29 -0.55 8.40 8.74 3huyC1 ASP 183 HA 0.07 0.07 0.85 -0.75 4.63 4.86 3huyC1 ASP 183 HB2 0.03 0.13 0.16 -0.04 2.71 2.99 3huyC1 ASP 183 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 3huyC1 TYR 184 H 0.15 0.03 0.14 -0.55 8.29 8.05 3huyC1 TYR 184 HA 0.07 0.45 0.95 -0.75 4.56 5.27 3huyC1 TYR 184 HB2 0.04 -0.03 0.06 -0.04 3.06 3.09 3huyC1 TYR 184 HB3 -0.07 -0.19 0.25 -0.04 2.98 2.94 3huyC1 TYR 184 HD2 0.09 -0.01 0.03 -0.04 7.15 7.22 3huyC1 TYR 184 HE2 0.28 0.01 -0.06 -0.04 6.85 7.04 3huyC1 GLY 185 H 0.12 -0.00 0.12 -0.55 8.43 8.12 3huyC1 GLY 185 HA2 -0.06 -0.02 0.44 -0.51 4.01 3.86 3huyC1 GLY 185 HA3 -0.13 0.02 0.26 -0.51 4.01 3.65 3huyC1 PHE 186 H -0.04 0.18 0.20 -0.55 8.34 8.13 3huyC1 PHE 186 HA -0.29 0.32 1.02 -0.75 4.62 4.91 3huyC1 PHE 186 HB2 -0.30 0.01 0.02 -0.04 3.15 2.84 3huyC1 PHE 186 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.90 3huyC1 PHE 186 HD2 0.03 0.09 -0.04 -0.04 7.28 7.32 3huyC1 PHE 186 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.26 3huyC1 PHE 186 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.14 3huyC1 ALA 187 H -0.22 0.65 0.35 -0.55 8.40 8.62 3huyC1 ALA 187 HA -0.72 0.16 0.96 -0.75 4.34 3.99 3huyC1 ALA 187 HB3 -0.24 0.02 -0.14 -0.04 1.41 1.01 3huyC1 LEU 188 H -0.31 0.10 0.14 -0.55 8.37 7.75 3huyC1 LEU 188 HA -0.04 0.25 0.86 -0.75 4.35 4.66 3huyC1 LEU 188 HB2 -0.13 0.01 0.15 -0.04 1.64 1.63 3huyC1 LEU 188 HB3 -0.05 -0.20 0.29 -0.04 1.64 1.64 3huyC1 LEU 188 HG -0.05 0.02 0.05 -0.04 1.64 1.62 3huyC1 LEU 188 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 3huyC1 LEU 188 HD23 -0.30 -0.02 0.02 -0.04 0.89 0.54 3huyC1 ALA 189 H -0.04 0.06 0.20 -0.55 8.40 8.08 3huyC1 ALA 189 HA -0.05 0.15 0.40 -0.75 4.34 4.09 3huyC1 ALA 189 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 3huyC1 ARG 190 H -0.06 0.12 0.16 -0.55 8.46 8.13 3huyC1 ARG 190 HA -0.06 0.07 0.49 -0.75 4.34 4.09 3huyC1 ARG 190 HB2 -0.05 0.02 0.23 -0.04 1.90 2.06 3huyC1 ARG 190 HB3 -0.04 0.11 0.23 -0.04 1.80 2.05 3huyC1 ARG 190 HG2 -0.03 0.04 0.13 -0.04 1.67 1.77 3huyC1 ARG 190 HG3 -0.05 -0.24 0.23 -0.04 1.67 1.57 3huyC1 ARG 190 HD2 -0.06 -0.02 0.07 -0.04 3.22 3.17 3huyC1 ARG 190 HD3 -0.05 0.03 0.07 -0.04 3.22 3.23 3huyC1 THR 191 H -0.18 0.42 0.58 -0.55 8.28 8.55 3huyC1 THR 191 HA -0.18 0.09 0.40 -0.75 4.39 3.95 3huyC1 THR 191 HB -0.73 -0.17 0.22 -0.04 4.32 3.60 3huyC1 THR 191 HG23 -0.13 0.14 0.05 -0.04 1.22 1.23 3huyC1 THR 192 H -0.34 0.12 0.19 -0.55 8.28 7.70 3huyC1 THR 192 HA -0.09 0.26 0.82 -0.75 4.39 4.63 3huyC1 THR 192 HB 0.01 0.02 0.09 -0.04 4.32 4.39 3huyC1 THR 192 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 3huyC1 TYR 193 H -0.80 0.04 -0.06 -0.55 8.29 6.92 3huyC1 TYR 193 HA 0.01 0.21 0.80 -0.75 4.56 4.82 3huyC1 TYR 193 HB2 0.01 0.12 0.17 -0.04 3.06 3.32 3huyC1 TYR 193 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 3huyC1 TYR 193 HD2 0.02 0.04 -0.09 -0.04 7.15 7.07 3huyC1 TYR 193 HE2 0.02 0.06 -0.01 -0.04 6.85 6.88 3huyC1 GLY 194 H -0.14 0.20 -0.58 -0.55 8.43 7.37 3huyC1 GLY 194 HA2 0.01 0.03 0.16 -0.51 4.01 3.70 3huyC1 GLY 194 HA3 0.06 0.17 0.81 -0.51 4.01 4.54 3huyC1 VAL 195 H 0.04 0.32 0.11 -0.55 8.24 8.16 3huyC1 VAL 195 HA -0.03 0.09 0.74 -0.75 4.13 4.17 3huyC1 VAL 195 HB 0.03 -0.01 -0.02 -0.04 2.12 2.08 3huyC1 VAL 195 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.77 3huyC1 VAL 195 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.67 3huyC1 LEU 196 H 0.01 0.10 -0.02 -0.55 8.37 7.91 3huyC1 LEU 196 HA 0.08 0.19 0.86 -0.75 4.35 4.73 3huyC1 LEU 196 HB2 0.04 0.06 0.01 -0.04 1.64 1.71 3huyC1 LEU 196 HB3 0.07 0.03 -0.17 -0.04 1.64 1.52 3huyC1 LEU 196 HG 0.14 -0.04 -0.15 -0.04 1.64 1.55 3huyC1 LEU 196 HD13 0.10 -0.03 -0.32 -0.04 0.93 0.63 3huyC1 LEU 196 HD23 0.22 0.09 -0.38 -0.04 0.89 0.77 3huyC1 GLY 197 H 0.09 0.06 0.17 -0.55 8.43 8.21 3huyC1 GLY 197 HA2 0.26 0.27 1.00 -0.51 4.01 5.03 3huyC1 GLY 197 HA3 0.22 -0.00 0.28 -0.51 4.01 3.99 3huyC1 VAL 198 H 0.27 0.81 0.35 -0.55 8.24 9.11 3huyC1 VAL 198 HA 0.05 0.45 1.13 -0.75 4.13 5.01 3huyC1 VAL 198 HB -0.04 -0.08 0.06 -0.04 2.12 2.02 3huyC1 VAL 198 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.87 3huyC1 VAL 198 HG23 0.00 0.03 -0.37 -0.04 0.95 0.57 3huyC1 LYS 199 H -0.04 0.29 0.32 -0.55 8.42 8.44 3huyC1 LYS 199 HA -0.21 0.22 1.06 -0.75 4.32 4.63 3huyC1 LYS 199 HB2 -0.16 -0.07 0.03 -0.04 1.87 1.64 3huyC1 LYS 199 HB3 -0.45 0.07 0.01 -0.04 1.79 1.38 3huyC1 LYS 199 HG2 -0.06 0.02 -0.10 -0.04 1.46 1.27 3huyC1 LYS 199 HG3 -0.02 -0.06 -0.22 -0.04 1.46 1.11 3huyC1 LYS 199 HD2 0.12 -0.02 -0.10 -0.04 1.69 1.65 3huyC1 LYS 199 HD3 0.31 0.03 -0.08 -0.04 1.68 1.89 3huyC1 LYS 199 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.83 3huyC1 LYS 199 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 3huyC1 ALA 200 H -0.67 0.39 0.23 -0.55 8.40 7.81 3huyC1 ALA 200 HA -0.35 0.13 0.94 -0.75 4.34 4.31 3huyC1 ALA 200 HB3 -0.19 0.04 -0.01 -0.04 1.41 1.20 3huyC1 TYR 201 H -0.11 0.20 0.21 -0.55 8.29 8.03 3huyC1 TYR 201 HA 0.05 0.40 1.08 -0.75 4.56 5.34 3huyC1 TYR 201 HB2 -0.02 -0.10 0.15 -0.04 3.06 3.05 3huyC1 TYR 201 HB3 0.03 -0.04 -0.04 -0.04 2.98 2.89 3huyC1 TYR 201 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 3huyC1 TYR 201 HE2 0.25 -0.05 -0.14 -0.04 6.85 6.86 3huyC1 ILE 202 H 0.13 0.46 0.23 -0.55 8.25 8.53 3huyC1 ILE 202 HA 0.08 0.42 1.19 -0.75 4.18 5.11 3huyC1 ILE 202 HB 0.04 -0.17 0.26 -0.04 1.89 1.98 3huyC1 ILE 202 HG12 0.00 -0.11 -0.30 -0.04 1.49 1.04 3huyC1 ILE 202 HG13 -0.01 -0.02 -0.27 -0.04 1.21 0.87 3huyC1 ILE 202 HG23 0.01 0.05 -0.02 -0.04 0.93 0.93 3huyC1 ILE 202 HD13 -0.00 0.05 0.03 -0.04 0.88 0.92 3huyC1 PHE 203 H 0.22 0.33 0.16 -0.55 8.34 8.49 3huyC1 PHE 203 HA 0.02 0.09 0.61 -0.75 4.62 4.58 3huyC1 PHE 203 HB2 0.01 -0.08 0.07 -0.04 3.15 3.11 3huyC1 PHE 203 HB3 0.00 -0.04 0.13 -0.04 3.06 3.11 3huyC1 PHE 203 HD2 0.00 0.13 -0.20 -0.04 7.28 7.17 3huyC1 PHE 203 HE2 0.00 0.22 -0.01 -0.04 7.38 7.56 3huyC1 PHE 203 HZ 0.00 -0.08 -0.14 -0.04 7.32 7.06 3huyC1 LEU 204 H 0.05 0.53 0.39 -0.55 8.37 8.80 3huyC1 LEU 204 HA -0.29 0.11 1.08 -0.75 4.35 4.50 3huyC1 LEU 204 HB2 -0.05 0.04 0.27 -0.04 1.64 1.86 3huyC1 LEU 204 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 3huyC1 LEU 204 HG -0.00 0.12 -0.17 -0.04 1.64 1.55 3huyC1 LEU 204 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 3huyC1 LEU 204 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 3huyC1 GLY 205 H -0.08 0.29 0.31 -0.55 8.43 8.41 3huyC1 GLY 205 HA2 -0.22 0.15 0.90 -0.51 4.01 4.33 3huyC1 GLY 205 HA3 -0.08 -0.04 0.35 -0.51 4.01 3.73 3huyC1 GLU 206 H 0.01 0.10 0.06 -0.55 8.60 8.22 3huyC1 GLU 206 HA 0.07 0.33 0.35 -0.75 4.29 4.29 3huyC1 GLU 206 HB2 0.09 -0.02 -0.11 -0.04 2.09 2.02 3huyC1 GLU 206 HB3 0.07 -0.48 0.15 -0.04 1.99 1.69 3huyC1 GLU 206 HG2 0.14 -0.10 -0.21 -0.04 2.34 2.12 3huyC1 GLU 206 HG3 0.34 0.35 -0.26 -0.04 2.34 2.73 3huyC1 VAL 207 H 0.04 -0.02 0.00 -0.55 8.24 7.72 3huyC1 VAL 207 HA 0.02 -0.11 0.17 -0.75 4.13 3.45 3huyC1 VAL 207 HB 0.01 0.02 -0.05 -0.04 2.12 2.06 3huyC1 VAL 207 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 3huyC1 VAL 207 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91