============================================================================= 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. PHE 13 1.000 4.894 -4.898 21.803 -99.200 -91.000 TRP 30 1.040 -0.696 0.141 38.690 -99.200 -91.000 TRP6 30 1.020 1.294 -0.337 39.880 -99.200 -91.000 HIS 32 0.900 6.038 -3.872 33.931 -99.200 -91.000 HIS 39 0.900 23.219 -0.390 22.922 -99.200 -91.000 PHE 40 1.000 20.151 -3.095 32.575 -99.200 -91.000 HIS 57 0.900 -5.972 5.898 20.730 -99.200 -91.000 TYR 61 0.840 0.757 3.639 37.853 -99.200 -91.000 HIS 65 0.900 11.756 -3.308 34.240 -99.200 -91.000 TYR 74 0.840 15.367 6.168 27.362 -99.200 -91.000 PHE 86 1.000 12.055 6.830 34.228 -99.200 -91.000 PHE 88 1.000 16.071 4.367 39.480 -99.200 -91.000 HIS 89 0.900 16.830 -3.300 35.757 -99.200 -91.000 TRP 97 1.040 21.479 5.760 44.679 -99.200 -91.000 TRP6 97 1.020 20.226 6.473 46.558 -99.200 -91.000 PHE 125 1.000 17.758 -4.152 52.325 -99.200 -91.000 PHE 146 1.000 15.281 -12.107 24.800 -99.200 -91.000 PHE 151 1.000 8.497 -17.637 40.416 -99.200 -91.000 TYR 166 0.840 12.518 -1.369 53.350 -99.200 -91.000 PHE 200 1.000 -1.764 -9.238 27.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h1yA1 ALA 5 HA -0.05 -0.07 0.19 -0.75 4.34 3.66 1h1yA1 ALA 5 HB3 -0.04 -0.03 -0.01 -0.04 1.41 1.29 1h1yA1 ALA 6 H -0.08 0.03 0.08 -0.55 8.40 7.88 1h1yA1 ALA 6 HA -0.14 0.30 0.57 -0.75 4.34 4.32 1h1yA1 ALA 6 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.32 1h1yA1 LYS 7 H -0.27 0.67 0.38 -0.55 8.42 8.64 1h1yA1 LYS 7 HA -0.45 0.13 0.83 -0.75 4.32 4.08 1h1yA1 LYS 7 HB2 -0.89 -0.10 0.13 -0.04 1.87 0.97 1h1yA1 LYS 7 HB3 -1.69 -0.10 -0.07 -0.04 1.79 -0.12 1h1yA1 LYS 7 HG2 -0.39 0.29 -0.47 -0.04 1.46 0.85 1h1yA1 LYS 7 HG3 -0.78 -0.06 -0.13 -0.04 1.46 0.45 1h1yA1 LYS 7 HD2 -0.68 -0.10 -0.08 -0.04 1.69 0.80 1h1yA1 LYS 7 HD3 -0.45 0.05 0.08 -0.04 1.68 1.32 1h1yA1 LYS 7 HE2 -0.10 -0.05 -0.06 -0.04 2.99 2.74 1h1yA1 LYS 7 HE3 -0.15 0.13 -0.28 -0.04 2.99 2.65 1h1yA1 ILE 8 H -0.27 0.24 0.17 -0.55 8.25 7.84 1h1yA1 ILE 8 HA -0.16 0.14 0.92 -0.75 4.18 4.33 1h1yA1 ILE 8 HB -0.11 0.01 0.19 -0.04 1.89 1.94 1h1yA1 ILE 8 HG12 -0.13 0.05 -0.05 -0.04 1.49 1.32 1h1yA1 ILE 8 HG13 -0.09 0.13 0.01 -0.04 1.21 1.22 1h1yA1 ILE 8 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1h1yA1 ILE 8 HD13 -0.12 0.01 -0.32 -0.04 0.88 0.40 1h1yA1 ALA 9 H -0.07 0.82 0.22 -0.55 8.40 8.83 1h1yA1 ALA 9 HA 0.11 0.48 1.07 -0.75 4.34 5.24 1h1yA1 ALA 9 HB3 0.24 -0.03 -0.22 -0.04 1.41 1.36 1h1yA1 PRO 10 HA 0.08 0.19 0.61 -0.51 4.44 4.80 1h1yA1 PRO 10 HB2 0.17 -0.03 0.02 -0.04 2.28 2.40 1h1yA1 PRO 10 HB3 -0.12 0.00 0.07 -0.04 2.02 1.94 1h1yA1 PRO 10 HG2 -0.04 0.06 0.04 -0.04 2.03 2.05 1h1yA1 PRO 10 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 1h1yA1 PRO 10 HD2 0.10 0.32 0.32 -0.04 3.68 4.38 1h1yA1 PRO 10 HD3 0.02 0.19 -0.02 -0.04 3.65 3.80 1h1yA1 SER 11 H 0.22 0.54 0.27 -0.55 8.46 8.95 1h1yA1 SER 11 HA 0.27 0.25 0.71 -0.75 4.49 4.96 1h1yA1 SER 11 HB2 0.14 0.04 -0.10 -0.04 3.95 4.00 1h1yA1 SER 11 HB3 0.15 -0.15 0.05 -0.04 3.93 3.95 1h1yA1 MET 12 H 0.12 0.71 0.26 -0.55 8.47 9.01 1h1yA1 MET 12 HA -0.22 0.06 0.27 -0.75 4.52 3.87 1h1yA1 MET 12 HB2 -0.01 0.02 0.01 -0.04 2.15 2.12 1h1yA1 MET 12 HB3 -0.15 -0.02 0.01 -0.04 2.03 1.82 1h1yA1 MET 12 HG2 0.11 0.12 -0.09 -0.04 2.63 2.72 1h1yA1 MET 12 HG3 0.06 0.03 -0.13 -0.04 2.56 2.48 1h1yA1 MET 12 HE3 0.06 0.00 -0.21 -0.04 2.10 1.91 1h1yA1 LEU 13 H -0.01 0.05 -0.46 -0.55 8.37 7.41 1h1yA1 LEU 13 HA -0.04 0.12 0.38 -0.75 4.35 4.05 1h1yA1 LEU 13 HB2 0.14 -0.01 0.06 -0.04 1.64 1.79 1h1yA1 LEU 13 HB3 0.07 -0.08 -0.02 -0.04 1.64 1.57 1h1yA1 LEU 13 HG 0.09 0.00 -0.16 -0.04 1.64 1.53 1h1yA1 LEU 13 HD13 0.23 0.03 0.04 -0.04 0.93 1.18 1h1yA1 LEU 13 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.78 1h1yA1 SER 14 H -0.21 0.48 -0.29 -0.55 8.46 7.89 1h1yA1 SER 14 HA -0.15 0.19 0.70 -0.75 4.49 4.48 1h1yA1 SER 14 HB2 0.07 0.14 0.04 -0.04 3.95 4.16 1h1yA1 SER 14 HB3 0.04 0.01 -0.02 -0.04 3.93 3.92 1h1yA1 SER 15 H -0.80 0.38 -0.42 -0.55 8.46 7.08 1h1yA1 SER 15 HA -1.06 0.17 0.66 -0.75 4.49 3.51 1h1yA1 SER 15 HB2 -0.51 -0.07 0.06 -0.04 3.95 3.39 1h1yA1 SER 15 HB3 -1.26 -0.04 -0.03 -0.04 3.93 2.56 1h1yA1 ASP 16 H -0.23 0.17 0.04 -0.55 8.40 7.82 1h1yA1 ASP 16 HA -0.09 0.16 0.61 -0.75 4.63 4.56 1h1yA1 ASP 16 HB2 -0.04 0.11 0.09 -0.04 2.71 2.83 1h1yA1 ASP 16 HB3 -0.05 -0.02 0.17 -0.04 2.70 2.77 1h1yA1 PHE 17 H -0.00 0.37 0.09 -0.55 8.34 8.25 1h1yA1 PHE 17 HA -0.05 0.06 0.26 -0.75 4.62 4.13 1h1yA1 PHE 17 HB2 -0.03 0.01 0.10 -0.04 3.15 3.18 1h1yA1 PHE 17 HB3 -0.03 0.01 0.00 -0.04 3.06 3.01 1h1yA1 PHE 17 HD2 -0.04 -0.02 0.03 -0.04 7.28 7.21 1h1yA1 PHE 17 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 1h1yA1 PHE 17 HZ -0.03 -0.13 -0.01 -0.04 7.32 7.11 1h1yA1 ALA 18 H 0.07 0.04 -0.50 -0.55 8.40 7.46 1h1yA1 ALA 18 HA 0.06 0.17 0.60 -0.75 4.34 4.41 1h1yA1 ALA 18 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1h1yA1 ASN 19 H 0.01 0.52 -0.34 -0.55 8.53 8.18 1h1yA1 ASN 19 HA -0.01 0.19 0.70 -0.75 4.76 4.88 1h1yA1 ASN 19 HB2 -0.00 0.00 0.08 -0.04 2.88 2.92 1h1yA1 ASN 19 HB3 -0.01 -0.09 0.21 -0.04 2.79 2.86 1h1yA1 ASN 19 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 1h1yA1 ASN 19 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.57 1h1yA1 LEU 20 H 0.01 0.31 -0.19 -0.55 8.37 7.95 1h1yA1 LEU 20 HA -0.03 0.06 0.31 -0.75 4.35 3.94 1h1yA1 LEU 20 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1h1yA1 LEU 20 HB3 0.02 0.04 -0.11 -0.04 1.64 1.56 1h1yA1 LEU 20 HG 0.12 0.12 0.07 -0.04 1.64 1.91 1h1yA1 LEU 20 HD13 0.14 0.00 -0.04 -0.04 0.93 1.00 1h1yA1 LEU 20 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1h1yA1 ALA 21 H -0.08 0.15 -0.12 -0.55 8.40 7.81 1h1yA1 ALA 21 HA -0.02 0.13 0.40 -0.75 4.34 4.09 1h1yA1 ALA 21 HB3 -0.30 0.04 0.04 -0.04 1.41 1.16 1h1yA1 ALA 22 H -0.04 0.10 -0.27 -0.55 8.40 7.64 1h1yA1 ALA 22 HA 0.00 0.09 0.43 -0.75 4.34 4.12 1h1yA1 ALA 22 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1h1yA1 GLU 23 H 0.01 0.51 -0.09 -0.55 8.60 8.48 1h1yA1 GLU 23 HA 0.09 0.03 0.44 -0.75 4.29 4.09 1h1yA1 GLU 23 HB2 0.01 0.11 0.11 -0.04 2.09 2.27 1h1yA1 GLU 23 HB3 0.12 -0.06 -0.02 -0.04 1.99 1.99 1h1yA1 GLU 23 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 1h1yA1 GLU 23 HG3 -0.08 -0.09 -0.02 -0.04 2.34 2.11 1h1yA1 ALA 24 H 0.04 0.62 -0.18 -0.55 8.40 8.34 1h1yA1 ALA 24 HA 0.09 -0.02 0.38 -0.75 4.34 4.04 1h1yA1 ALA 24 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1h1yA1 ASP 25 H 0.04 0.58 -0.08 -0.55 8.40 8.39 1h1yA1 ASP 25 HA 0.05 0.03 0.42 -0.75 4.63 4.37 1h1yA1 ASP 25 HB2 0.03 0.08 0.21 -0.04 2.71 2.98 1h1yA1 ASP 25 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.60 1h1yA1 ARG 26 H 0.04 0.59 -0.16 -0.55 8.46 8.38 1h1yA1 ARG 26 HA 0.02 0.01 0.43 -0.75 4.34 4.05 1h1yA1 ARG 26 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 1h1yA1 ARG 26 HB3 0.06 0.08 0.17 -0.04 1.80 2.06 1h1yA1 ARG 26 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.42 1h1yA1 ARG 26 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1h1yA1 ARG 26 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.19 1h1yA1 ARG 26 HD3 0.07 -0.02 -0.00 -0.04 3.22 3.22 1h1yA1 MET 27 H 0.05 0.58 -0.18 -0.55 8.47 8.37 1h1yA1 MET 27 HA -0.04 -0.02 0.37 -0.75 4.52 4.08 1h1yA1 MET 27 HB2 0.08 0.14 0.14 -0.04 2.15 2.47 1h1yA1 MET 27 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.96 1h1yA1 MET 27 HG2 0.10 0.16 0.04 -0.04 2.63 2.89 1h1yA1 MET 27 HG3 0.17 -0.08 -0.05 -0.04 2.56 2.56 1h1yA1 MET 27 HE3 -0.30 -0.01 -0.13 -0.04 2.10 1.62 1h1yA1 VAL 28 H 0.04 0.56 -0.11 -0.55 8.24 8.18 1h1yA1 VAL 28 HA 0.04 0.15 0.42 -0.75 4.13 3.98 1h1yA1 VAL 28 HB 0.05 0.06 0.16 -0.04 2.12 2.35 1h1yA1 VAL 28 HG13 0.05 0.01 -0.09 -0.04 0.97 0.89 1h1yA1 VAL 28 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 1h1yA1 ARG 29 H 0.02 0.64 -0.12 -0.55 8.46 8.45 1h1yA1 ARG 29 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1h1yA1 ARG 29 HB2 0.02 0.15 0.16 -0.04 1.90 2.18 1h1yA1 ARG 29 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 1h1yA1 ARG 29 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1h1yA1 ARG 29 HG3 0.01 -0.01 0.09 -0.04 1.67 1.72 1h1yA1 ARG 29 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 1h1yA1 ARG 29 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1h1yA1 LEU 30 H -0.01 0.37 -0.41 -0.55 8.37 7.77 1h1yA1 LEU 30 HA -0.02 0.08 0.65 -0.75 4.35 4.30 1h1yA1 LEU 30 HB2 -0.05 0.07 0.10 -0.04 1.64 1.71 1h1yA1 LEU 30 HB3 -0.05 -0.18 0.14 -0.04 1.64 1.51 1h1yA1 LEU 30 HG -0.02 0.18 0.01 -0.04 1.64 1.77 1h1yA1 LEU 30 HD13 -0.05 -0.07 -0.07 -0.04 0.93 0.70 1h1yA1 LEU 30 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80 1h1yA1 GLY 31 H -0.01 0.52 -0.45 -0.55 8.43 7.94 1h1yA1 GLY 31 HA2 -0.02 0.03 0.27 -0.51 4.01 3.79 1h1yA1 GLY 31 HA3 -0.03 0.08 0.78 -0.51 4.01 4.33 1h1yA1 ALA 32 H -0.01 0.52 0.04 -0.55 8.40 8.40 1h1yA1 ALA 32 HA -0.03 -0.03 0.45 -0.75 4.34 3.97 1h1yA1 ALA 32 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 1h1yA1 ASP 33 H -0.07 0.42 0.43 -0.55 8.40 8.63 1h1yA1 ASP 33 HA 0.01 0.15 0.72 -0.75 4.63 4.76 1h1yA1 ASP 33 HB2 -0.45 -0.10 0.19 -0.04 2.71 2.31 1h1yA1 ASP 33 HB3 -0.37 0.03 0.06 -0.04 2.70 2.38 1h1yA1 TRP 34 H 0.11 0.36 0.23 -0.55 7.97 8.12 1h1yA1 TRP 34 HA 0.14 0.23 0.85 -0.75 4.62 5.08 1h1yA1 TRP 34 HB2 0.09 -0.11 -0.22 -0.04 3.23 2.96 1h1yA1 TRP 34 HB3 0.29 -0.03 -0.07 -0.04 3.23 3.38 1h1yA1 TRP 34 HD1 -0.13 0.36 -0.33 -0.04 7.22 7.08 1h1yA1 TRP 34 HE1 -0.51 0.07 -0.11 -0.04 10.20 9.62 1h1yA1 TRP 34 HE3 0.09 -0.09 -0.24 -0.04 7.59 7.31 1h1yA1 TRP 34 HZ2 -0.29 0.10 -0.10 -0.04 7.44 7.10 1h1yA1 TRP 34 HZ3 0.02 -0.07 -0.20 -0.04 7.13 6.84 1h1yA1 TRP 34 HH2 -0.07 0.06 -0.13 -0.04 7.19 7.00 1h1yA1 LEU 35 H 0.33 0.69 0.24 -0.55 8.37 9.08 1h1yA1 LEU 35 HA 0.22 0.18 0.86 -0.75 4.35 4.86 1h1yA1 LEU 35 HB2 0.13 0.01 0.06 -0.04 1.64 1.80 1h1yA1 LEU 35 HB3 0.14 -0.06 -0.05 -0.04 1.64 1.62 1h1yA1 LEU 35 HG 0.17 0.03 -0.27 -0.04 1.64 1.53 1h1yA1 LEU 35 HD13 0.10 0.00 -0.10 -0.04 0.93 0.89 1h1yA1 LEU 35 HD23 0.14 0.05 -0.12 -0.04 0.89 0.92 1h1yA1 HIS 36 H 0.29 0.66 0.04 -0.55 8.41 8.87 1h1yA1 HIS 36 HA 0.17 0.28 0.69 -0.75 4.63 5.00 1h1yA1 HIS 36 HB2 0.19 0.09 -0.14 -0.04 3.26 3.37 1h1yA1 HIS 36 HB3 0.14 -0.15 -0.03 -0.04 3.20 3.11 1h1yA1 HIS 36 HD2 0.13 -0.19 -0.26 -0.04 6.97 6.62 1h1yA1 HIS 36 HE1 0.05 0.01 -0.27 -0.04 7.75 7.49 1h1yA1 MET 37 H -0.24 0.87 0.23 -0.55 8.47 8.77 1h1yA1 MET 37 HA -0.00 0.03 0.83 -0.75 4.52 4.62 1h1yA1 MET 37 HB2 -0.09 -0.04 -0.01 -0.04 2.15 1.98 1h1yA1 MET 37 HB3 -0.01 -0.01 -0.14 -0.04 2.03 1.83 1h1yA1 MET 37 HG2 -0.02 0.15 -0.25 -0.04 2.63 2.47 1h1yA1 MET 37 HG3 -0.01 0.04 -0.20 -0.04 2.56 2.35 1h1yA1 MET 37 HE3 0.06 -0.00 -0.17 -0.04 2.10 1.95 1h1yA1 ASP 38 H 0.04 0.10 0.06 -0.55 8.40 8.05 1h1yA1 ASP 38 HA -0.07 0.16 0.68 -0.75 4.63 4.65 1h1yA1 ASP 38 HB2 0.08 -0.05 0.11 -0.04 2.71 2.82 1h1yA1 ASP 38 HB3 -0.00 0.03 -0.11 -0.04 2.70 2.58 1h1yA1 ILE 39 H -0.16 0.74 0.31 -0.55 8.25 8.60 1h1yA1 ILE 39 HA -0.09 0.17 0.94 -0.75 4.18 4.44 1h1yA1 ILE 39 HB -0.24 -0.01 0.09 -0.04 1.89 1.69 1h1yA1 ILE 39 HG12 -0.08 0.10 -0.25 -0.04 1.49 1.22 1h1yA1 ILE 39 HG13 -0.11 0.00 -0.42 -0.04 1.21 0.64 1h1yA1 ILE 39 HG23 -0.23 0.05 -0.06 -0.04 0.93 0.65 1h1yA1 ILE 39 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.50 1h1yA1 MET 40 H -0.09 0.10 0.23 -0.55 8.47 8.17 1h1yA1 MET 40 HA -0.09 0.37 1.02 -0.75 4.52 5.06 1h1yA1 MET 40 HB2 -0.10 -0.14 -0.06 -0.04 2.15 1.81 1h1yA1 MET 40 HB3 -0.10 0.16 0.06 -0.04 2.03 2.11 1h1yA1 MET 40 HG2 -0.12 0.04 -0.15 -0.04 2.63 2.35 1h1yA1 MET 40 HG3 -0.10 -0.09 -0.41 -0.04 2.56 1.92 1h1yA1 MET 40 HE3 -0.07 -0.01 -0.23 -0.04 2.10 1.74 1h1yA1 ASP 41 H 0.00 0.30 0.36 -0.55 8.40 8.51 1h1yA1 ASP 41 HA 0.03 0.26 0.95 -0.75 4.63 5.12 1h1yA1 ASP 41 HB2 0.08 0.10 0.21 -0.04 2.71 3.06 1h1yA1 ASP 41 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1h1yA1 GLY 42 H -0.00 0.38 0.07 -0.55 8.43 8.34 1h1yA1 GLY 42 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1h1yA1 GLY 42 HA3 0.02 0.07 0.37 -0.51 4.01 3.97 1h1yA1 HIS 43 H 0.19 -0.24 -0.50 -0.55 8.41 7.32 1h1yA1 HIS 43 HA 0.01 0.30 0.92 -0.75 4.63 5.12 1h1yA1 HIS 43 HB2 0.06 -0.18 0.07 -0.04 3.26 3.17 1h1yA1 HIS 43 HB3 0.06 0.02 -0.05 -0.04 3.20 3.19 1h1yA1 HIS 43 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 1h1yA1 HIS 43 HE1 0.02 0.00 -0.03 -0.04 7.75 7.69 1h1yA1 PHE 44 H 0.24 -0.09 0.08 -0.55 8.34 8.02 1h1yA1 PHE 44 HA 0.00 0.14 0.37 -0.75 4.62 4.37 1h1yA1 PHE 44 HB2 -0.01 -0.12 -0.34 -0.04 3.15 2.64 1h1yA1 PHE 44 HB3 -0.07 0.05 -0.33 -0.04 3.06 2.67 1h1yA1 PHE 44 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.97 1h1yA1 PHE 44 HE2 -0.61 0.00 -0.07 -0.04 7.38 6.67 1h1yA1 PHE 44 HZ -0.26 -0.09 -0.01 -0.04 7.32 6.92 1h1yA1 VAL 45 H 0.00 -0.01 -0.14 -0.55 8.24 7.54 1h1yA1 VAL 45 HA -0.24 0.28 0.66 -0.75 4.13 4.08 1h1yA1 VAL 45 HB -0.20 0.12 -0.05 -0.04 2.12 1.96 1h1yA1 VAL 45 HG13 -0.24 -0.03 -0.28 -0.04 0.97 0.39 1h1yA1 VAL 45 HG23 -0.09 -0.04 -0.03 -0.04 0.95 0.75 1h1yA1 PRO 46 HA -0.05 0.22 0.48 -0.51 4.44 4.58 1h1yA1 PRO 46 HB2 0.10 0.01 0.20 -0.04 2.28 2.56 1h1yA1 PRO 46 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1h1yA1 PRO 46 HG2 0.24 0.01 0.01 -0.04 2.03 2.26 1h1yA1 PRO 46 HG3 0.09 0.04 0.05 -0.04 2.03 2.16 1h1yA1 PRO 46 HD2 -0.08 0.16 0.15 -0.04 3.68 3.87 1h1yA1 PRO 46 HD3 -0.08 0.16 0.08 -0.04 3.65 3.77 1h1yA1 ASN 47 H -0.12 0.43 -0.28 -0.55 8.53 8.01 1h1yA1 ASN 47 HA -0.08 0.14 0.57 -0.75 4.76 4.64 1h1yA1 ASN 47 HB2 -0.85 0.05 -0.32 -0.04 2.88 1.72 1h1yA1 ASN 47 HB3 -0.38 -0.10 -0.10 -0.04 2.79 2.16 1h1yA1 ASN 47 HD21 -0.07 -0.07 0.03 -0.04 7.03 6.89 1h1yA1 ASN 47 HD22 -0.56 0.50 0.14 -0.04 7.74 7.78 1h1yA1 LEU 48 H -0.06 0.33 0.13 -0.55 8.37 8.22 1h1yA1 LEU 48 HA -0.05 0.19 0.69 -0.75 4.35 4.43 1h1yA1 LEU 48 HB2 -0.01 -0.01 -0.21 -0.04 1.64 1.36 1h1yA1 LEU 48 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 1h1yA1 LEU 48 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1h1yA1 LEU 48 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1h1yA1 LEU 48 HD23 -0.05 -0.01 -0.30 -0.04 0.89 0.49 1h1yA1 THR 49 H -0.08 0.22 0.21 -0.55 8.28 8.08 1h1yA1 THR 49 HA -0.16 0.27 1.11 -0.75 4.39 4.86 1h1yA1 THR 49 HB -0.04 0.05 0.10 -0.04 4.32 4.39 1h1yA1 THR 49 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 1h1yA1 ILE 50 H -0.07 0.21 0.35 -0.55 8.25 8.19 1h1yA1 ILE 50 HA -0.09 0.17 0.74 -0.75 4.18 4.25 1h1yA1 ILE 50 HB -0.01 -0.02 0.07 -0.04 1.89 1.88 1h1yA1 ILE 50 HG12 0.04 0.02 -0.02 -0.04 1.49 1.49 1h1yA1 ILE 50 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.96 1h1yA1 ILE 50 HG23 -0.20 0.01 -0.16 -0.04 0.93 0.53 1h1yA1 ILE 50 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.78 1h1yA1 GLY 51 H -0.01 0.12 0.13 -0.55 8.43 8.13 1h1yA1 GLY 51 HA2 0.02 0.24 0.88 -0.51 4.01 4.64 1h1yA1 GLY 51 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 1h1yA1 ALA 52 H 0.12 0.18 0.10 -0.55 8.40 8.25 1h1yA1 ALA 52 HA 0.05 0.07 0.30 -0.75 4.34 4.00 1h1yA1 ALA 52 HB3 0.08 0.07 -0.04 -0.04 1.41 1.47 1h1yA1 PRO 53 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1h1yA1 PRO 53 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.24 1h1yA1 PRO 53 HB3 0.01 0.09 0.05 -0.04 2.02 2.14 1h1yA1 PRO 53 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 1h1yA1 PRO 53 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1h1yA1 PRO 53 HD2 0.03 -0.04 -0.15 -0.04 3.68 3.48 1h1yA1 PRO 53 HD3 0.04 0.06 0.06 -0.04 3.65 3.77 1h1yA1 VAL 54 H 0.02 0.22 -0.26 -0.55 8.24 7.67 1h1yA1 VAL 54 HA 0.03 0.09 0.47 -0.75 4.13 3.96 1h1yA1 VAL 54 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1h1yA1 VAL 54 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1h1yA1 VAL 54 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1h1yA1 ILE 55 H 0.03 0.25 -0.14 -0.55 8.25 7.84 1h1yA1 ILE 55 HA 0.03 0.00 0.29 -0.75 4.18 3.75 1h1yA1 ILE 55 HB 0.02 0.07 0.06 -0.04 1.89 2.00 1h1yA1 ILE 55 HG12 0.01 0.06 -0.16 -0.04 1.49 1.36 1h1yA1 ILE 55 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.00 1h1yA1 ILE 55 HG23 -0.00 0.05 -0.26 -0.04 0.93 0.68 1h1yA1 ILE 55 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.64 1h1yA1 GLN 56 H 0.03 0.52 -0.17 -0.55 8.47 8.29 1h1yA1 GLN 56 HA 0.02 0.36 0.51 -0.75 4.36 4.49 1h1yA1 GLN 56 HB2 0.02 0.00 0.13 -0.04 2.15 2.26 1h1yA1 GLN 56 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1h1yA1 GLN 56 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.22 1h1yA1 GLN 56 HG3 0.01 0.14 0.07 -0.04 2.39 2.57 1h1yA1 GLN 56 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 1h1yA1 GLN 56 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1h1yA1 SER 57 H 0.04 0.37 -0.15 -0.55 8.46 8.18 1h1yA1 SER 57 HA 0.06 0.04 0.45 -0.75 4.49 4.29 1h1yA1 SER 57 HB2 0.06 0.05 0.17 -0.04 3.95 4.18 1h1yA1 SER 57 HB3 0.09 -0.07 0.03 -0.04 3.93 3.94 1h1yA1 LEU 58 H 0.06 0.53 -0.17 -0.55 8.37 8.24 1h1yA1 LEU 58 HA 0.13 -0.08 0.36 -0.75 4.35 4.01 1h1yA1 LEU 58 HB2 0.06 -0.08 0.03 -0.04 1.64 1.61 1h1yA1 LEU 58 HB3 0.05 0.14 0.10 -0.04 1.64 1.90 1h1yA1 LEU 58 HG 0.06 0.10 -0.28 -0.04 1.64 1.48 1h1yA1 LEU 58 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 1h1yA1 LEU 58 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 1h1yA1 ARG 59 H 0.04 0.66 -0.10 -0.55 8.46 8.51 1h1yA1 ARG 59 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1h1yA1 ARG 59 HB2 0.01 -0.02 0.16 -0.04 1.90 2.01 1h1yA1 ARG 59 HB3 0.01 0.13 0.21 -0.04 1.80 2.12 1h1yA1 ARG 59 HG2 -0.01 0.03 0.08 -0.04 1.67 1.74 1h1yA1 ARG 59 HG3 -0.00 -0.09 -0.11 -0.04 1.67 1.43 1h1yA1 ARG 59 HD2 -0.00 -0.09 0.10 -0.04 3.22 3.19 1h1yA1 ARG 59 HD3 0.01 0.12 0.28 -0.04 3.22 3.59 1h1yA1 LYS 60 H 0.03 0.34 -0.42 -0.55 8.42 7.82 1h1yA1 LYS 60 HA -0.05 0.06 0.44 -0.75 4.32 4.02 1h1yA1 LYS 60 HB2 -0.11 0.12 0.12 -0.04 1.87 1.96 1h1yA1 LYS 60 HB3 -0.19 -0.11 0.10 -0.04 1.79 1.56 1h1yA1 LYS 60 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1h1yA1 LYS 60 HG3 -0.01 0.30 0.12 -0.04 1.46 1.83 1h1yA1 LYS 60 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1h1yA1 LYS 60 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.54 1h1yA1 LYS 60 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1h1yA1 LYS 60 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 1h1yA1 HIS 61 H 0.12 0.48 -0.35 -0.55 8.41 8.11 1h1yA1 HIS 61 HA 0.02 0.17 0.96 -0.75 4.63 5.02 1h1yA1 HIS 61 HB2 0.02 0.09 0.12 -0.04 3.26 3.45 1h1yA1 HIS 61 HB3 0.02 -0.11 0.08 -0.04 3.20 3.15 1h1yA1 HIS 61 HD2 0.02 0.27 -0.00 -0.04 6.97 7.21 1h1yA1 HIS 61 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 1h1yA1 THR 62 H 0.08 0.41 0.05 -0.55 8.28 8.28 1h1yA1 THR 62 HA 0.07 0.14 0.90 -0.75 4.39 4.75 1h1yA1 THR 62 HB 0.08 -0.01 -0.17 -0.04 4.32 4.18 1h1yA1 THR 62 HG23 0.07 0.08 -0.16 -0.04 1.22 1.16 1h1yA1 LYS 63 H 0.05 0.10 0.13 -0.55 8.42 8.15 1h1yA1 LYS 63 HA 0.03 0.28 0.80 -0.75 4.32 4.68 1h1yA1 LYS 63 HB2 0.05 -0.05 0.04 -0.04 1.87 1.87 1h1yA1 LYS 63 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 1h1yA1 LYS 63 HG2 0.02 0.09 -0.04 -0.04 1.46 1.49 1h1yA1 LYS 63 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 1h1yA1 LYS 63 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1h1yA1 LYS 63 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 1h1yA1 LYS 63 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1h1yA1 LYS 63 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 1h1yA1 ALA 64 H 0.07 -0.09 -0.18 -0.55 8.40 7.66 1h1yA1 ALA 64 HA 0.12 0.09 0.35 -0.75 4.34 4.15 1h1yA1 ALA 64 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.42 1h1yA1 TYR 65 H 0.27 0.20 0.17 -0.55 8.29 8.39 1h1yA1 TYR 65 HA -0.06 0.14 0.50 -0.75 4.56 4.38 1h1yA1 TYR 65 HB2 0.02 0.11 0.15 -0.04 3.06 3.30 1h1yA1 TYR 65 HB3 0.06 -0.05 0.23 -0.04 2.98 3.18 1h1yA1 TYR 65 HD2 -0.43 -0.06 -0.20 -0.04 7.15 6.42 1h1yA1 TYR 65 HE2 -0.72 -0.01 -0.15 -0.04 6.85 5.93 1h1yA1 LEU 66 H -0.33 0.27 0.20 -0.55 8.37 7.97 1h1yA1 LEU 66 HA 0.01 0.18 0.83 -0.75 4.35 4.62 1h1yA1 LEU 66 HB2 -0.13 -0.05 0.25 -0.04 1.64 1.67 1h1yA1 LEU 66 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.45 1h1yA1 LEU 66 HG -0.03 0.32 -0.10 -0.04 1.64 1.79 1h1yA1 LEU 66 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.76 1h1yA1 LEU 66 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.61 1h1yA1 ASP 67 H 0.09 0.57 0.10 -0.55 8.40 8.61 1h1yA1 ASP 67 HA -0.13 0.05 0.52 -0.75 4.63 4.31 1h1yA1 ASP 67 HB2 0.20 0.06 -0.14 -0.04 2.71 2.79 1h1yA1 ASP 67 HB3 0.32 -0.03 -0.08 -0.04 2.70 2.87 1h1yA1 CYS 68 H -0.13 0.67 0.24 -0.55 8.50 8.73 1h1yA1 CYS 68 HA -0.18 0.14 0.89 -0.75 4.58 4.68 1h1yA1 CYS 68 HB2 -0.15 0.20 0.23 -0.04 2.97 3.21 1h1yA1 CYS 68 HB3 -0.19 -0.08 -0.07 -0.04 2.97 2.59 1h1yA1 HIS 69 H -0.16 0.63 0.26 -0.55 8.41 8.60 1h1yA1 HIS 69 HA -0.12 0.19 0.81 -0.75 4.63 4.76 1h1yA1 HIS 69 HB2 0.05 0.04 -0.17 -0.04 3.26 3.13 1h1yA1 HIS 69 HB3 -0.07 -0.09 0.06 -0.04 3.20 3.06 1h1yA1 HIS 69 HD2 -0.03 0.22 -0.27 -0.04 6.97 6.85 1h1yA1 HIS 69 HE1 0.24 -0.02 -0.17 -0.04 7.75 7.76 1h1yA1 LEU 70 H -0.05 0.88 0.26 -0.55 8.37 8.91 1h1yA1 LEU 70 HA -0.27 0.13 0.74 -0.75 4.35 4.19 1h1yA1 LEU 70 HB2 -0.19 0.10 0.20 -0.04 1.64 1.72 1h1yA1 LEU 70 HB3 -0.25 -0.13 0.06 -0.04 1.64 1.27 1h1yA1 LEU 70 HG -0.99 0.01 -0.10 -0.04 1.64 0.53 1h1yA1 LEU 70 HD13 -0.53 -0.01 -0.09 -0.04 0.93 0.25 1h1yA1 LEU 70 HD23 -0.78 0.01 -0.27 -0.04 0.89 -0.19 1h1yA1 MET 71 H -0.22 0.82 0.27 -0.55 8.47 8.79 1h1yA1 MET 71 HA -0.03 0.12 0.74 -0.75 4.52 4.59 1h1yA1 MET 71 HB2 -0.13 0.07 0.13 -0.04 2.15 2.18 1h1yA1 MET 71 HB3 0.10 -0.07 0.09 -0.04 2.03 2.11 1h1yA1 MET 71 HG2 0.04 0.02 -0.11 -0.04 2.63 2.54 1h1yA1 MET 71 HG3 -0.60 0.01 -0.32 -0.04 2.56 1.62 1h1yA1 MET 71 HE3 -0.35 0.01 -0.18 -0.04 2.10 1.54 1h1yA1 VAL 72 H -0.23 0.47 -0.25 -0.55 8.24 7.69 1h1yA1 VAL 72 HA 0.01 -0.03 0.83 -0.75 4.13 4.19 1h1yA1 VAL 72 HB -0.10 -0.04 0.01 -0.04 2.12 1.95 1h1yA1 VAL 72 HG13 -0.45 0.01 -0.31 -0.04 0.97 0.18 1h1yA1 VAL 72 HG23 -0.26 0.02 -0.31 -0.04 0.95 0.35 1h1yA1 THR 73 H 0.06 0.12 0.14 -0.55 8.28 8.05 1h1yA1 THR 73 HA -0.01 0.18 0.57 -0.75 4.39 4.38 1h1yA1 THR 73 HB 0.08 0.09 0.07 -0.04 4.32 4.52 1h1yA1 THR 73 HG23 0.21 -0.02 -0.05 -0.04 1.22 1.32 1h1yA1 ASN 74 H 0.09 -0.01 -0.19 -0.55 8.53 7.87 1h1yA1 ASN 74 HA 0.05 0.30 0.89 -0.75 4.76 5.25 1h1yA1 ASN 74 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 1h1yA1 ASN 74 HB3 0.04 0.09 -0.07 -0.04 2.79 2.82 1h1yA1 ASN 74 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 1h1yA1 ASN 74 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 1h1yA1 PRO 75 HA 0.29 0.03 0.30 -0.51 4.44 4.55 1h1yA1 PRO 75 HB2 0.30 0.09 -0.06 -0.04 2.28 2.57 1h1yA1 PRO 75 HB3 0.16 0.03 0.07 -0.04 2.02 2.24 1h1yA1 PRO 75 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1h1yA1 PRO 75 HG3 0.09 0.07 -0.00 -0.04 2.03 2.14 1h1yA1 PRO 75 HD2 0.03 0.34 -0.02 -0.04 3.68 3.99 1h1yA1 PRO 75 HD3 -0.00 0.22 -0.26 -0.04 3.65 3.57 1h1yA1 SER 76 H 0.06 0.16 -0.29 -0.55 8.46 7.84 1h1yA1 SER 76 HA -0.03 0.10 0.37 -0.75 4.49 4.19 1h1yA1 SER 76 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1h1yA1 SER 76 HB3 -0.04 0.06 -0.01 -0.04 3.93 3.90 1h1yA1 ASP 77 H 0.08 0.36 -0.26 -0.55 8.40 8.04 1h1yA1 ASP 77 HA -0.05 0.12 0.51 -0.75 4.63 4.46 1h1yA1 ASP 77 HB2 -0.09 0.09 0.07 -0.04 2.71 2.73 1h1yA1 ASP 77 HB3 -0.18 -0.00 0.14 -0.04 2.70 2.61 1h1yA1 TYR 78 H 0.31 0.52 -0.47 -0.55 8.29 8.10 1h1yA1 TYR 78 HA 0.08 0.16 0.89 -0.75 4.56 4.93 1h1yA1 TYR 78 HB2 0.27 0.15 0.03 -0.04 3.06 3.48 1h1yA1 TYR 78 HB3 0.16 -0.05 0.03 -0.04 2.98 3.08 1h1yA1 TYR 78 HD2 0.04 0.03 -0.09 -0.04 7.15 7.09 1h1yA1 TYR 78 HE2 -0.01 -0.07 -0.09 -0.04 6.85 6.64 1h1yA1 VAL 79 H 0.10 0.31 -0.11 -0.55 8.24 7.98 1h1yA1 VAL 79 HA -0.13 0.05 0.31 -0.75 4.13 3.61 1h1yA1 VAL 79 HB -0.11 0.04 0.13 -0.04 2.12 2.13 1h1yA1 VAL 79 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.50 1h1yA1 VAL 79 HG23 -0.47 0.01 0.00 -0.04 0.95 0.44 1h1yA1 GLU 80 H -0.02 0.13 -0.15 -0.55 8.60 8.02 1h1yA1 GLU 80 HA -0.02 0.13 0.40 -0.75 4.29 4.05 1h1yA1 GLU 80 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 1h1yA1 GLU 80 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1h1yA1 GLU 80 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1h1yA1 GLU 80 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1h1yA1 PRO 81 HA 0.01 0.08 0.42 -0.51 4.44 4.43 1h1yA1 PRO 81 HB2 0.05 0.00 0.07 -0.04 2.28 2.36 1h1yA1 PRO 81 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.00 1h1yA1 PRO 81 HG2 -0.13 0.14 0.13 -0.04 2.03 2.13 1h1yA1 PRO 81 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1h1yA1 PRO 81 HD2 0.02 -0.04 -0.42 -0.04 3.68 3.20 1h1yA1 PRO 81 HD3 -0.04 0.06 0.01 -0.04 3.65 3.65 1h1yA1 LEU 82 H 0.15 0.68 -0.17 -0.55 8.37 8.48 1h1yA1 LEU 82 HA 0.08 -0.03 0.51 -0.75 4.35 4.15 1h1yA1 LEU 82 HB2 0.35 0.20 0.06 -0.04 1.64 2.22 1h1yA1 LEU 82 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.72 1h1yA1 LEU 82 HG 0.23 -0.03 0.02 -0.04 1.64 1.82 1h1yA1 LEU 82 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1h1yA1 LEU 82 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 1h1yA1 ALA 83 H 0.06 0.52 -0.14 -0.55 8.40 8.29 1h1yA1 ALA 83 HA 0.01 0.13 0.44 -0.75 4.34 4.17 1h1yA1 ALA 83 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1h1yA1 LYS 84 H 0.01 0.48 -0.12 -0.55 8.42 8.24 1h1yA1 LYS 84 HA -0.00 0.06 0.40 -0.75 4.32 4.03 1h1yA1 LYS 84 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 1h1yA1 LYS 84 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.67 1h1yA1 LYS 84 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 1h1yA1 LYS 84 HG3 -0.01 0.07 0.05 -0.04 1.46 1.54 1h1yA1 LYS 84 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1h1yA1 LYS 84 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1h1yA1 LYS 84 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1h1yA1 LYS 84 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1h1yA1 ALA 85 H 0.02 0.33 -0.29 -0.55 8.40 7.92 1h1yA1 ALA 85 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1h1yA1 ALA 85 HB3 0.02 -0.06 0.05 -0.04 1.41 1.38 1h1yA1 GLY 86 H 0.00 0.35 -0.50 -0.55 8.43 7.74 1h1yA1 GLY 86 HA2 -0.02 0.11 0.25 -0.51 4.01 3.83 1h1yA1 GLY 86 HA3 -0.01 0.12 0.74 -0.51 4.01 4.34 1h1yA1 ALA 87 H -0.00 0.42 0.06 -0.55 8.40 8.32 1h1yA1 ALA 87 HA -0.09 -0.05 0.44 -0.75 4.34 3.89 1h1yA1 ALA 87 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1h1yA1 SER 88 H -0.31 0.33 0.38 -0.55 8.46 8.31 1h1yA1 SER 88 HA -0.29 0.28 0.76 -0.75 4.49 4.48 1h1yA1 SER 88 HB2 -1.54 -0.10 0.01 -0.04 3.95 2.28 1h1yA1 SER 88 HB3 -1.16 0.05 0.04 -0.04 3.93 2.81 1h1yA1 GLY 89 H -0.45 0.41 0.32 -0.55 8.43 8.16 1h1yA1 GLY 89 HA2 -0.09 0.21 0.93 -0.51 4.01 4.55 1h1yA1 GLY 89 HA3 -0.17 -0.04 0.28 -0.51 4.01 3.57 1h1yA1 PHE 90 H 0.14 0.79 0.09 -0.55 8.34 8.81 1h1yA1 PHE 90 HA -0.01 0.12 0.81 -0.75 4.62 4.79 1h1yA1 PHE 90 HB2 -0.01 0.06 -0.27 -0.04 3.15 2.89 1h1yA1 PHE 90 HB3 0.05 0.03 -0.02 -0.04 3.06 3.07 1h1yA1 PHE 90 HD2 0.12 0.02 -0.30 -0.04 7.28 7.09 1h1yA1 PHE 90 HE2 0.13 -0.03 -0.34 -0.04 7.38 7.09 1h1yA1 PHE 90 HZ 0.11 0.11 -0.08 -0.04 7.32 7.42 1h1yA1 THR 91 H -0.11 0.70 0.25 -0.55 8.28 8.57 1h1yA1 THR 91 HA -0.00 0.32 0.97 -0.75 4.39 4.93 1h1yA1 THR 91 HB -0.05 -0.08 0.01 -0.04 4.32 4.16 1h1yA1 THR 91 HG23 -0.25 -0.03 -0.50 -0.04 1.22 0.39 1h1yA1 PHE 92 H -0.29 0.58 0.29 -0.55 8.34 8.37 1h1yA1 PHE 92 HA 0.01 0.18 0.94 -0.75 4.62 4.99 1h1yA1 PHE 92 HB2 0.10 -0.05 0.11 -0.04 3.15 3.27 1h1yA1 PHE 92 HB3 0.32 -0.00 -0.02 -0.04 3.06 3.32 1h1yA1 PHE 92 HD2 0.17 0.07 -0.19 -0.04 7.28 7.29 1h1yA1 PHE 92 HE2 0.10 0.01 -0.07 -0.04 7.38 7.38 1h1yA1 PHE 92 HZ 0.14 0.05 -0.03 -0.04 7.32 7.44 1h1yA1 HIS 93 H 0.19 0.19 0.23 -0.55 8.41 8.48 1h1yA1 HIS 93 HA -0.01 0.21 0.98 -0.75 4.63 5.05 1h1yA1 HIS 93 HB2 -0.46 0.08 0.22 -0.04 3.26 3.06 1h1yA1 HIS 93 HB3 -0.10 -0.17 0.05 -0.04 3.20 2.94 1h1yA1 HIS 93 HD2 0.03 0.23 -0.10 -0.04 6.97 7.09 1h1yA1 HIS 93 HE1 0.24 0.03 -0.27 -0.04 7.75 7.71 1h1yA1 ILE 94 H 0.01 0.69 0.37 -0.55 8.25 8.77 1h1yA1 ILE 94 HA 0.18 0.09 0.40 -0.75 4.18 4.10 1h1yA1 ILE 94 HB -0.07 0.08 0.09 -0.04 1.89 1.95 1h1yA1 ILE 94 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.31 1h1yA1 ILE 94 HG13 -0.02 -0.04 0.06 -0.04 1.21 1.17 1h1yA1 ILE 94 HG23 0.04 0.03 0.03 -0.04 0.93 0.99 1h1yA1 ILE 94 HD13 -0.16 0.04 -0.19 -0.04 0.88 0.53 1h1yA1 GLU 95 H 0.21 0.06 -0.17 -0.55 8.60 8.17 1h1yA1 GLU 95 HA 0.13 0.13 0.38 -0.75 4.29 4.18 1h1yA1 GLU 95 HB2 0.38 -0.01 0.04 -0.04 2.09 2.45 1h1yA1 GLU 95 HB3 0.23 0.07 0.09 -0.04 1.99 2.34 1h1yA1 GLU 95 HG2 0.17 0.04 0.04 -0.04 2.34 2.56 1h1yA1 GLU 95 HG3 0.13 0.06 0.03 -0.04 2.34 2.53 1h1yA1 VAL 96 H 0.10 0.30 -0.39 -0.55 8.24 7.70 1h1yA1 VAL 96 HA 0.09 0.25 1.08 -0.75 4.13 4.80 1h1yA1 VAL 96 HB 0.01 0.17 0.32 -0.04 2.12 2.58 1h1yA1 VAL 96 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.81 1h1yA1 VAL 96 HG23 -0.11 0.02 0.04 -0.04 0.95 0.87 1h1yA1 SER 97 H 0.15 0.41 -0.17 -0.55 8.46 8.31 1h1yA1 SER 97 HA 0.08 0.14 0.85 -0.75 4.49 4.80 1h1yA1 SER 97 HB2 0.09 -0.12 0.12 -0.04 3.95 4.00 1h1yA1 SER 97 HB3 0.04 0.03 -0.09 -0.04 3.93 3.87 1h1yA1 ARG 98 H 0.14 0.20 -0.07 -0.55 8.46 8.17 1h1yA1 ARG 98 HA 0.31 0.15 0.47 -0.75 4.34 4.51 1h1yA1 ARG 98 HB2 0.11 -0.01 0.09 -0.04 1.90 2.05 1h1yA1 ARG 98 HB3 0.13 0.04 0.09 -0.04 1.80 2.02 1h1yA1 ARG 98 HG2 0.12 0.09 0.07 -0.04 1.67 1.90 1h1yA1 ARG 98 HG3 0.11 0.03 0.05 -0.04 1.67 1.82 1h1yA1 ARG 98 HD2 0.08 0.01 0.05 -0.04 3.22 3.31 1h1yA1 ARG 98 HD3 0.08 -0.00 0.04 -0.04 3.22 3.30 1h1yA1 ASP 99 H 0.09 0.05 -0.22 -0.55 8.40 7.77 1h1yA1 ASP 99 HA 0.04 0.28 0.86 -0.75 4.63 5.05 1h1yA1 ASP 99 HB2 0.02 -0.01 0.01 -0.04 2.71 2.68 1h1yA1 ASP 99 HB3 -0.00 0.04 0.11 -0.04 2.70 2.80 1h1yA1 ASN 100 H 0.05 0.13 -0.22 -0.55 8.53 7.93 1h1yA1 ASN 100 HA -0.17 0.22 0.86 -0.75 4.76 4.92 1h1yA1 ASN 100 HB2 -0.09 -0.02 0.16 -0.04 2.88 2.89 1h1yA1 ASN 100 HB3 -0.06 0.07 -0.22 -0.04 2.79 2.54 1h1yA1 ASN 100 HD21 -0.07 -0.05 -0.00 -0.04 7.03 6.88 1h1yA1 ASN 100 HD22 -0.07 0.04 0.01 -0.04 7.74 7.67 1h1yA1 TRP 101 H 0.08 0.39 0.03 -0.55 7.97 7.92 1h1yA1 TRP 101 HA -0.22 0.00 0.41 -0.75 4.62 4.06 1h1yA1 TRP 101 HB2 0.17 0.01 0.07 -0.04 3.23 3.44 1h1yA1 TRP 101 HB3 0.10 0.14 0.17 -0.04 3.23 3.60 1h1yA1 TRP 101 HD1 0.05 0.15 0.11 -0.04 7.22 7.49 1h1yA1 TRP 101 HE1 0.04 0.05 0.03 -0.04 10.20 10.28 1h1yA1 TRP 101 HE3 0.09 -0.01 -0.35 -0.04 7.59 7.28 1h1yA1 TRP 101 HZ2 0.04 0.01 -0.06 -0.04 7.44 7.39 1h1yA1 TRP 101 HZ3 0.04 0.11 -0.04 -0.04 7.13 7.20 1h1yA1 TRP 101 HH2 0.04 0.08 -0.12 -0.04 7.19 7.14 1h1yA1 GLN 102 H -0.88 0.10 -0.25 -0.55 8.47 6.89 1h1yA1 GLN 102 HA -0.17 0.19 0.45 -0.75 4.36 4.07 1h1yA1 GLN 102 HB2 -0.54 -0.06 0.07 -0.04 2.15 1.58 1h1yA1 GLN 102 HB3 -0.34 0.06 -0.02 -0.04 2.02 1.68 1h1yA1 GLN 102 HG2 -0.81 0.07 0.02 -0.04 2.40 1.64 1h1yA1 GLN 102 HG3 -2.58 -0.05 -0.00 -0.04 2.39 -0.28 1h1yA1 GLN 102 HE21 -0.19 0.01 0.00 -0.04 6.97 6.76 1h1yA1 GLN 102 HE22 -0.22 0.01 0.01 -0.04 7.69 7.44 1h1yA1 GLU 103 H -0.22 0.09 -0.12 -0.55 8.60 7.80 1h1yA1 GLU 103 HA -0.10 0.10 0.45 -0.75 4.29 3.98 1h1yA1 GLU 103 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 1h1yA1 GLU 103 HB3 -0.13 0.04 0.13 -0.04 1.99 2.00 1h1yA1 GLU 103 HG2 -0.10 -0.01 -0.24 -0.04 2.34 1.95 1h1yA1 GLU 103 HG3 -0.08 0.01 0.05 -0.04 2.34 2.27 1h1yA1 LEU 104 H -0.14 0.52 -0.15 -0.55 8.37 8.06 1h1yA1 LEU 104 HA -0.18 -0.01 0.39 -0.75 4.35 3.80 1h1yA1 LEU 104 HB2 -0.25 -0.02 0.05 -0.04 1.64 1.37 1h1yA1 LEU 104 HB3 -0.38 0.08 0.13 -0.04 1.64 1.43 1h1yA1 LEU 104 HG -0.77 0.08 -0.20 -0.04 1.64 0.72 1h1yA1 LEU 104 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.56 1h1yA1 LEU 104 HD23 -0.70 -0.03 -0.08 -0.04 0.89 0.05 1h1yA1 ILE 105 H 0.02 0.63 -0.08 -0.55 8.25 8.27 1h1yA1 ILE 105 HA 0.14 -0.02 0.37 -0.75 4.18 3.91 1h1yA1 ILE 105 HB 0.17 0.11 0.14 -0.04 1.89 2.27 1h1yA1 ILE 105 HG12 0.46 -0.09 -0.03 -0.04 1.49 1.79 1h1yA1 ILE 105 HG13 0.42 0.08 0.13 -0.04 1.21 1.80 1h1yA1 ILE 105 HG23 0.14 0.01 -0.31 -0.04 0.93 0.73 1h1yA1 ILE 105 HD13 0.46 -0.03 -0.02 -0.04 0.88 1.25 1h1yA1 GLN 106 H -0.02 0.42 -0.22 -0.55 8.47 8.11 1h1yA1 GLN 106 HA -0.01 0.07 0.45 -0.75 4.36 4.12 1h1yA1 GLN 106 HB2 -0.05 0.03 0.19 -0.04 2.15 2.28 1h1yA1 GLN 106 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.92 1h1yA1 GLN 106 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.36 1h1yA1 GLN 106 HG3 -0.00 0.09 0.09 -0.04 2.39 2.53 1h1yA1 GLN 106 HE21 -0.08 -0.09 -0.07 -0.04 6.97 6.69 1h1yA1 GLN 106 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 1h1yA1 SER 107 H -0.08 0.68 -0.06 -0.55 8.46 8.45 1h1yA1 SER 107 HA -0.08 0.00 0.39 -0.75 4.49 4.06 1h1yA1 SER 107 HB2 -0.15 0.05 0.11 -0.04 3.95 3.91 1h1yA1 SER 107 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.74 1h1yA1 ILE 108 H -0.12 0.49 -0.27 -0.55 8.25 7.79 1h1yA1 ILE 108 HA -0.24 -0.02 0.44 -0.75 4.18 3.60 1h1yA1 ILE 108 HB -0.04 0.17 0.17 -0.04 1.89 2.15 1h1yA1 ILE 108 HG12 -0.93 -0.10 -0.06 -0.04 1.49 0.36 1h1yA1 ILE 108 HG13 -0.38 0.06 0.02 -0.04 1.21 0.87 1h1yA1 ILE 108 HG23 -0.02 0.05 -0.34 -0.04 0.93 0.58 1h1yA1 ILE 108 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 1h1yA1 LYS 109 H -0.03 0.53 -0.00 -0.55 8.42 8.37 1h1yA1 LYS 109 HA -0.01 0.24 0.44 -0.75 4.32 4.25 1h1yA1 LYS 109 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 1h1yA1 LYS 109 HB3 -0.00 0.01 0.14 -0.04 1.79 1.89 1h1yA1 LYS 109 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1h1yA1 LYS 109 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 1h1yA1 LYS 109 HD2 0.01 0.09 0.07 -0.04 1.69 1.82 1h1yA1 LYS 109 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 1h1yA1 LYS 109 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1h1yA1 LYS 109 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.92 1h1yA1 ALA 110 H -0.04 0.53 -0.23 -0.55 8.40 8.11 1h1yA1 ALA 110 HA -0.02 0.00 0.39 -0.75 4.34 3.96 1h1yA1 ALA 110 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1h1yA1 LYS 111 H -0.05 0.34 -0.47 -0.55 8.42 7.68 1h1yA1 LYS 111 HA -0.03 0.07 0.60 -0.75 4.32 4.20 1h1yA1 LYS 111 HB2 -0.07 0.12 0.12 -0.04 1.87 2.00 1h1yA1 LYS 111 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 1h1yA1 LYS 111 HG2 -0.06 0.08 -0.01 -0.04 1.46 1.42 1h1yA1 LYS 111 HG3 -0.07 -0.09 -0.05 -0.04 1.46 1.21 1h1yA1 LYS 111 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1h1yA1 LYS 111 HD3 -0.03 0.08 -0.05 -0.04 1.68 1.63 1h1yA1 LYS 111 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 1h1yA1 LYS 111 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.76 1h1yA1 GLY 112 H -0.02 0.51 -0.47 -0.55 8.43 7.90 1h1yA1 GLY 112 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1h1yA1 GLY 112 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 1h1yA1 MET 113 H -0.03 0.26 -0.20 -0.55 8.47 7.96 1h1yA1 MET 113 HA -0.04 0.31 0.77 -0.75 4.52 4.81 1h1yA1 MET 113 HB2 -0.02 -0.07 -0.17 -0.04 2.15 1.85 1h1yA1 MET 113 HB3 0.02 -0.13 -0.34 -0.04 2.03 1.54 1h1yA1 MET 113 HG2 -0.03 0.31 -0.22 -0.04 2.63 2.64 1h1yA1 MET 113 HG3 -0.02 0.03 -0.23 -0.04 2.56 2.29 1h1yA1 MET 113 HE3 -0.11 0.01 -0.04 -0.04 2.10 1.92 1h1yA1 ARG 114 H -0.03 0.58 0.32 -0.55 8.46 8.77 1h1yA1 ARG 114 HA 0.04 0.19 0.61 -0.75 4.34 4.42 1h1yA1 ARG 114 HB2 0.07 0.08 0.08 -0.04 1.90 2.09 1h1yA1 ARG 114 HB3 0.04 -0.17 0.17 -0.04 1.80 1.80 1h1yA1 ARG 114 HG2 0.05 -0.03 -0.28 -0.04 1.67 1.36 1h1yA1 ARG 114 HG3 0.06 0.07 -0.00 -0.04 1.67 1.76 1h1yA1 ARG 114 HD2 0.04 -0.12 -0.11 -0.04 3.22 2.98 1h1yA1 ARG 114 HD3 0.08 0.08 -0.09 -0.04 3.22 3.26 1h1yA1 PRO 115 HA 0.17 0.19 0.67 -0.51 4.44 4.97 1h1yA1 PRO 115 HB2 0.19 -0.05 0.04 -0.04 2.28 2.42 1h1yA1 PRO 115 HB3 0.12 0.02 0.14 -0.04 2.02 2.26 1h1yA1 PRO 115 HG2 0.07 -0.10 0.26 -0.04 2.03 2.22 1h1yA1 PRO 115 HG3 0.07 0.14 0.10 -0.04 2.03 2.30 1h1yA1 PRO 115 HD2 0.05 0.08 0.27 -0.04 3.68 4.03 1h1yA1 PRO 115 HD3 0.04 0.35 0.25 -0.04 3.65 4.25 1h1yA1 GLY 116 H 0.11 0.57 0.50 -0.55 8.43 9.07 1h1yA1 GLY 116 HA2 -0.06 0.20 0.92 -0.51 4.01 4.56 1h1yA1 GLY 116 HA3 -0.05 -0.04 0.24 -0.51 4.01 3.65 1h1yA1 VAL 117 H -0.23 0.60 0.36 -0.55 8.24 8.43 1h1yA1 VAL 117 HA -0.87 0.27 1.03 -0.75 4.13 3.80 1h1yA1 VAL 117 HB -0.59 0.02 -0.03 -0.04 2.12 1.48 1h1yA1 VAL 117 HG13 -0.21 0.02 0.03 -0.04 0.97 0.77 1h1yA1 VAL 117 HG23 -0.38 0.00 -0.03 -0.04 0.95 0.49 1h1yA1 SER 118 H -0.46 0.61 0.40 -0.55 8.46 8.46 1h1yA1 SER 118 HA -0.24 0.31 1.11 -0.75 4.49 4.91 1h1yA1 SER 118 HB2 -0.51 -0.03 -0.18 -0.04 3.95 3.19 1h1yA1 SER 118 HB3 -1.03 -0.09 -0.13 -0.04 3.93 2.64 1h1yA1 LEU 119 H -0.07 0.58 0.35 -0.55 8.37 8.68 1h1yA1 LEU 119 HA 0.12 -0.03 0.97 -0.75 4.35 4.66 1h1yA1 LEU 119 HB2 0.02 0.09 0.06 -0.04 1.64 1.77 1h1yA1 LEU 119 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1h1yA1 LEU 119 HG -0.01 0.04 0.00 -0.04 1.64 1.63 1h1yA1 LEU 119 HD13 -0.05 0.04 -0.15 -0.04 0.93 0.72 1h1yA1 LEU 119 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.76 1h1yA1 ARG 120 H 0.22 0.04 0.16 -0.55 8.46 8.33 1h1yA1 ARG 120 HA 0.15 0.14 0.60 -0.75 4.34 4.48 1h1yA1 ARG 120 HB2 0.08 -0.05 0.07 -0.04 1.90 1.96 1h1yA1 ARG 120 HB3 0.03 0.04 0.15 -0.04 1.80 1.99 1h1yA1 ARG 120 HG2 0.11 0.03 0.05 -0.04 1.67 1.82 1h1yA1 ARG 120 HG3 0.29 -0.10 0.09 -0.04 1.67 1.90 1h1yA1 ARG 120 HD2 -0.15 0.05 0.06 -0.04 3.22 3.13 1h1yA1 ARG 120 HD3 -0.37 0.04 0.02 -0.04 3.22 2.87 1h1yA1 PRO 121 HA -0.00 0.17 0.38 -0.51 4.44 4.48 1h1yA1 PRO 121 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 1h1yA1 PRO 121 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.98 1h1yA1 PRO 121 HG2 0.00 -0.07 -0.34 -0.04 2.03 1.58 1h1yA1 PRO 121 HG3 -0.00 0.17 -0.18 -0.04 2.03 1.99 1h1yA1 PRO 121 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1h1yA1 PRO 121 HD3 0.06 0.17 0.26 -0.04 3.65 4.09 1h1yA1 GLY 122 H 0.01 0.03 -0.23 -0.55 8.43 7.69 1h1yA1 GLY 122 HA2 -0.01 0.09 0.33 -0.51 4.01 3.92 1h1yA1 GLY 122 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 1h1yA1 THR 123 H 0.02 0.47 -0.50 -0.55 8.28 7.72 1h1yA1 THR 123 HA 0.00 0.17 0.80 -0.75 4.39 4.61 1h1yA1 THR 123 HB 0.03 0.04 0.09 -0.04 4.32 4.44 1h1yA1 THR 123 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1h1yA1 PRO 124 HA -0.05 0.06 0.43 -0.51 4.44 4.37 1h1yA1 PRO 124 HB2 -0.08 -0.08 0.07 -0.04 2.28 2.15 1h1yA1 PRO 124 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1h1yA1 PRO 124 HG2 -0.03 0.03 0.10 -0.04 2.03 2.10 1h1yA1 PRO 124 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 1h1yA1 PRO 124 HD2 -0.03 0.03 0.22 -0.04 3.68 3.87 1h1yA1 PRO 124 HD3 -0.01 0.36 0.36 -0.04 3.65 4.32 1h1yA1 VAL 125 H -0.09 0.17 0.19 -0.55 8.24 7.96 1h1yA1 VAL 125 HA -0.13 0.12 0.37 -0.75 4.13 3.73 1h1yA1 VAL 125 HB -0.04 0.02 0.16 -0.04 2.12 2.22 1h1yA1 VAL 125 HG13 -0.07 0.01 -0.01 -0.04 0.97 0.86 1h1yA1 VAL 125 HG23 0.03 0.04 -0.00 -0.04 0.95 0.98 1h1yA1 GLU 126 H -0.32 0.07 -0.23 -0.55 8.60 7.58 1h1yA1 GLU 126 HA -2.10 0.11 0.31 -0.75 4.29 1.86 1h1yA1 GLU 126 HB2 -0.22 0.01 -0.05 -0.04 2.09 1.79 1h1yA1 GLU 126 HB3 -0.24 0.05 0.05 -0.04 1.99 1.80 1h1yA1 GLU 126 HG2 -0.03 0.05 0.01 -0.04 2.34 2.34 1h1yA1 GLU 126 HG3 -0.19 0.03 0.02 -0.04 2.34 2.15 1h1yA1 GLU 127 H -0.25 0.34 -0.49 -0.55 8.60 7.65 1h1yA1 GLU 127 HA -0.14 0.05 0.40 -0.75 4.29 3.85 1h1yA1 GLU 127 HB2 -0.12 0.14 0.01 -0.04 2.09 2.08 1h1yA1 GLU 127 HB3 -0.09 -0.05 -0.00 -0.04 1.99 1.81 1h1yA1 GLU 127 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.24 1h1yA1 GLU 127 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 1h1yA1 VAL 128 H -0.26 0.50 -0.25 -0.55 8.24 7.68 1h1yA1 VAL 128 HA -0.22 0.12 0.77 -0.75 4.13 4.04 1h1yA1 VAL 128 HB -0.11 -0.03 0.06 -0.04 2.12 2.00 1h1yA1 VAL 128 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.67 1h1yA1 VAL 128 HG23 -0.00 0.11 -0.07 -0.04 0.95 0.94 1h1yA1 PHE 129 H -0.14 0.35 -0.27 -0.55 8.34 7.72 1h1yA1 PHE 129 HA 0.06 0.06 0.34 -0.75 4.62 4.33 1h1yA1 PHE 129 HB2 0.02 0.14 0.13 -0.04 3.15 3.40 1h1yA1 PHE 129 HB3 0.10 -0.01 -0.00 -0.04 3.06 3.10 1h1yA1 PHE 129 HD2 0.09 -0.03 -0.05 -0.04 7.28 7.26 1h1yA1 PHE 129 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.28 1h1yA1 PHE 129 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.11 1h1yA1 PRO 130 HA 0.07 0.08 0.38 -0.51 4.44 4.47 1h1yA1 PRO 130 HB2 -0.30 0.02 -0.03 -0.04 2.28 1.93 1h1yA1 PRO 130 HB3 0.15 0.00 0.04 -0.04 2.02 2.17 1h1yA1 PRO 130 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1h1yA1 PRO 130 HG3 0.09 0.02 0.02 -0.04 2.03 2.12 1h1yA1 PRO 130 HD2 -0.13 0.28 -0.24 -0.04 3.68 3.55 1h1yA1 PRO 130 HD3 0.08 0.19 0.07 -0.04 3.65 3.95 1h1yA1 LEU 131 H -0.38 0.24 -0.39 -0.55 8.37 7.30 1h1yA1 LEU 131 HA -0.44 0.04 0.46 -0.75 4.35 3.66 1h1yA1 LEU 131 HB2 -0.33 0.16 0.13 -0.04 1.64 1.56 1h1yA1 LEU 131 HB3 -0.19 -0.04 0.01 -0.04 1.64 1.38 1h1yA1 LEU 131 HG -0.96 -0.02 -0.01 -0.04 1.64 0.60 1h1yA1 LEU 131 HD13 -1.38 -0.01 0.00 -0.04 0.93 -0.50 1h1yA1 LEU 131 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 1h1yA1 VAL 132 H -0.13 0.38 -0.15 -0.55 8.24 7.79 1h1yA1 VAL 132 HA -0.16 0.11 0.58 -0.75 4.13 3.90 1h1yA1 VAL 132 HB -0.43 0.07 0.10 -0.04 2.12 1.81 1h1yA1 VAL 132 HG13 -1.04 0.02 -0.09 -0.04 0.97 -0.19 1h1yA1 VAL 132 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 1h1yA1 GLU 133 H -0.04 0.32 -0.16 -0.55 8.60 8.17 1h1yA1 GLU 133 HA -0.01 0.20 0.63 -0.75 4.29 4.36 1h1yA1 GLU 133 HB2 0.07 -0.02 0.04 -0.04 2.09 2.14 1h1yA1 GLU 133 HB3 0.07 -0.07 0.09 -0.04 1.99 2.03 1h1yA1 GLU 133 HG2 0.12 0.02 -0.04 -0.04 2.34 2.41 1h1yA1 GLU 133 HG3 0.06 0.00 -0.08 -0.04 2.34 2.28 1h1yA1 ALA 134 H 0.08 0.13 -0.48 -0.55 8.40 7.58 1h1yA1 ALA 134 HA 0.16 -0.03 0.36 -0.75 4.34 4.08 1h1yA1 ALA 134 HB3 0.34 0.01 -0.05 -0.04 1.41 1.66 1h1yA1 GLU 135 H 0.09 0.03 0.10 -0.55 8.60 8.27 1h1yA1 GLU 135 HA 0.05 0.11 0.38 -0.75 4.29 4.07 1h1yA1 GLU 135 HB2 0.03 -0.09 0.09 -0.04 2.09 2.09 1h1yA1 GLU 135 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 1h1yA1 GLU 135 HG2 0.04 -0.03 0.09 -0.04 2.34 2.40 1h1yA1 GLU 135 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1h1yA1 ASN 136 H 0.08 0.01 -0.31 -0.55 8.53 7.77 1h1yA1 ASN 136 HA 0.05 0.21 0.66 -0.75 4.76 4.93 1h1yA1 ASN 136 HB2 0.05 -0.12 0.13 -0.04 2.88 2.89 1h1yA1 ASN 136 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 1h1yA1 ASN 136 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1h1yA1 ASN 136 HD22 0.02 0.12 0.05 -0.04 7.74 7.89 1h1yA1 PRO 137 HA 0.13 0.06 0.77 -0.51 4.44 4.89 1h1yA1 PRO 137 HB2 -0.02 0.10 0.19 -0.04 2.28 2.51 1h1yA1 PRO 137 HB3 0.04 -0.02 -0.20 -0.04 2.02 1.79 1h1yA1 PRO 137 HG2 0.02 0.00 -0.11 -0.04 2.03 1.89 1h1yA1 PRO 137 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 1h1yA1 PRO 137 HD2 0.04 -0.00 0.07 -0.04 3.68 3.75 1h1yA1 PRO 137 HD3 0.05 0.33 -0.41 -0.04 3.65 3.57 1h1yA1 VAL 138 H 0.02 0.35 0.17 -0.55 8.24 8.23 1h1yA1 VAL 138 HA 0.07 0.04 0.45 -0.75 4.13 3.93 1h1yA1 VAL 138 HB -0.05 -0.01 0.05 -0.04 2.12 2.06 1h1yA1 VAL 138 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 1h1yA1 VAL 138 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.60 1h1yA1 GLU 139 H 0.03 0.77 0.34 -0.55 8.60 9.19 1h1yA1 GLU 139 HA 0.01 0.19 0.81 -0.75 4.29 4.54 1h1yA1 GLU 139 HB2 0.05 0.01 0.08 -0.04 2.09 2.18 1h1yA1 GLU 139 HB3 0.05 -0.04 0.16 -0.04 1.99 2.11 1h1yA1 GLU 139 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 1h1yA1 GLU 139 HG3 0.04 0.10 -0.21 -0.04 2.34 2.22 1h1yA1 LEU 140 H -0.01 0.15 0.09 -0.55 8.37 8.04 1h1yA1 LEU 140 HA 0.03 0.35 0.68 -0.75 4.35 4.66 1h1yA1 LEU 140 HB2 0.11 0.16 -0.21 -0.04 1.64 1.65 1h1yA1 LEU 140 HB3 0.04 -0.11 -0.11 -0.04 1.64 1.42 1h1yA1 LEU 140 HG 0.09 0.11 -0.18 -0.04 1.64 1.62 1h1yA1 LEU 140 HD13 0.30 -0.01 -0.21 -0.04 0.93 0.98 1h1yA1 LEU 140 HD23 0.00 -0.06 -0.51 -0.04 0.89 0.28 1h1yA1 VAL 141 H 0.00 0.66 0.29 -0.55 8.24 8.64 1h1yA1 VAL 141 HA -0.10 0.21 1.07 -0.75 4.13 4.56 1h1yA1 VAL 141 HB 0.00 0.06 0.11 -0.04 2.12 2.25 1h1yA1 VAL 141 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 1h1yA1 VAL 141 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 1h1yA1 LEU 142 H -0.14 0.70 0.27 -0.55 8.37 8.65 1h1yA1 LEU 142 HA -0.05 0.24 0.90 -0.75 4.35 4.69 1h1yA1 LEU 142 HB2 -0.13 0.01 -0.20 -0.04 1.64 1.29 1h1yA1 LEU 142 HB3 -0.25 -0.05 -0.02 -0.04 1.64 1.27 1h1yA1 LEU 142 HG -0.17 -0.08 -0.38 -0.04 1.64 0.97 1h1yA1 LEU 142 HD13 -0.06 0.06 -0.45 -0.04 0.93 0.43 1h1yA1 LEU 142 HD23 -0.54 -0.02 -0.25 -0.04 0.89 0.05 1h1yA1 VAL 143 H -0.02 0.78 0.27 -0.55 8.24 8.71 1h1yA1 VAL 143 HA -0.02 0.07 0.76 -0.75 4.13 4.19 1h1yA1 VAL 143 HB 0.01 0.03 0.17 -0.04 2.12 2.28 1h1yA1 VAL 143 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1h1yA1 VAL 143 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 1h1yA1 MET 144 H 0.03 0.43 0.27 -0.55 8.47 8.65 1h1yA1 MET 144 HA 0.05 0.01 0.61 -0.75 4.52 4.44 1h1yA1 MET 144 HB2 0.09 0.07 0.29 -0.04 2.15 2.56 1h1yA1 MET 144 HB3 0.09 0.16 0.18 -0.04 2.03 2.42 1h1yA1 MET 144 HG2 0.18 0.04 -0.05 -0.04 2.63 2.76 1h1yA1 MET 144 HG3 0.29 -0.08 -0.01 -0.04 2.56 2.72 1h1yA1 MET 144 HE3 0.15 0.05 -0.05 -0.04 2.10 2.21 1h1yA1 THR 145 H 0.04 0.64 0.32 -0.55 8.28 8.74 1h1yA1 THR 145 HA -0.10 0.19 0.86 -0.75 4.39 4.59 1h1yA1 THR 145 HB -0.26 -0.13 0.15 -0.04 4.32 4.04 1h1yA1 THR 145 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1h1yA1 VAL 146 H 0.03 0.33 0.06 -0.55 8.24 8.11 1h1yA1 VAL 146 HA 0.00 0.19 0.45 -0.75 4.13 4.02 1h1yA1 VAL 146 HB 0.06 0.02 -0.01 -0.04 2.12 2.15 1h1yA1 VAL 146 HG13 0.07 0.06 -0.50 -0.04 0.97 0.56 1h1yA1 VAL 146 HG23 0.08 0.00 -0.25 -0.04 0.95 0.75 1h1yA1 GLU 147 H 0.03 0.15 0.08 -0.55 8.60 8.31 1h1yA1 GLU 147 HA 0.02 0.07 0.59 -0.75 4.29 4.21 1h1yA1 GLU 147 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1h1yA1 GLU 147 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1h1yA1 GLU 147 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1h1yA1 GLU 147 HG3 0.00 0.03 0.04 -0.04 2.34 2.38 1h1yA1 PRO 148 HA 0.06 -0.03 0.35 -0.51 4.44 4.31 1h1yA1 PRO 148 HB2 0.01 0.00 -0.09 -0.04 2.28 2.16 1h1yA1 PRO 148 HB3 0.17 0.02 0.03 -0.04 2.02 2.21 1h1yA1 PRO 148 HG2 -0.13 0.06 0.06 -0.04 2.03 1.99 1h1yA1 PRO 148 HG3 0.06 0.00 0.04 -0.04 2.03 2.08 1h1yA1 PRO 148 HD2 0.00 0.03 0.29 -0.04 3.68 3.96 1h1yA1 PRO 148 HD3 0.09 0.21 0.30 -0.04 3.65 4.21 1h1yA1 GLY 149 H -0.04 0.07 0.00 -0.55 8.43 7.91 1h1yA1 GLY 149 HA2 -0.34 -0.05 0.22 -0.51 4.01 3.33 1h1yA1 GLY 149 HA3 -0.35 0.24 0.63 -0.51 4.01 4.02 1h1yA1 PHE 150 H 0.12 0.30 0.04 -0.55 8.34 8.25 1h1yA1 PHE 150 HA 0.04 0.16 0.87 -0.75 4.62 4.93 1h1yA1 PHE 150 HB2 0.02 0.01 -0.06 -0.04 3.15 3.07 1h1yA1 PHE 150 HB3 0.02 0.05 0.05 -0.04 3.06 3.15 1h1yA1 PHE 150 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 1h1yA1 PHE 150 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.28 1h1yA1 PHE 150 HZ -0.02 0.20 -0.01 -0.04 7.32 7.45 1h1yA1 GLY 151 H 0.18 0.18 0.11 -0.55 8.43 8.36 1h1yA1 GLY 151 HA2 0.11 0.04 0.64 -0.51 4.01 4.29 1h1yA1 GLY 151 HA3 0.10 0.02 0.33 -0.51 4.01 3.96 1h1yA1 GLY 152 H 0.08 -0.03 0.18 -0.55 8.43 8.12 1h1yA1 GLY 152 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 1h1yA1 GLY 152 HA3 0.06 0.15 0.41 -0.51 4.01 4.12 1h1yA1 GLN 153 H 0.09 -0.03 -0.38 -0.55 8.47 7.60 1h1yA1 GLN 153 HA 0.04 0.18 0.56 -0.75 4.36 4.39 1h1yA1 GLN 153 HB2 0.08 -0.08 -0.09 -0.04 2.15 2.03 1h1yA1 GLN 153 HB3 0.05 0.00 0.06 -0.04 2.02 2.10 1h1yA1 GLN 153 HG2 0.06 0.04 -0.11 -0.04 2.40 2.34 1h1yA1 GLN 153 HG3 0.13 0.09 -0.25 -0.04 2.39 2.32 1h1yA1 GLN 153 HE21 0.15 0.60 0.07 -0.04 6.97 7.75 1h1yA1 GLN 153 HE22 0.16 0.26 0.07 -0.04 7.69 8.14 1h1yA1 LYS 154 H 0.04 0.12 0.11 -0.55 8.42 8.14 1h1yA1 LYS 154 HA 0.08 0.05 0.57 -0.75 4.32 4.27 1h1yA1 LYS 154 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 1h1yA1 LYS 154 HB3 0.06 0.13 -0.02 -0.04 1.79 1.91 1h1yA1 LYS 154 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 1h1yA1 LYS 154 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1h1yA1 LYS 154 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1h1yA1 LYS 154 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1h1yA1 LYS 154 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1h1yA1 LYS 154 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1h1yA1 PHE 155 H 0.22 0.07 0.17 -0.55 8.34 8.25 1h1yA1 PHE 155 HA 0.02 0.20 0.32 -0.75 4.62 4.41 1h1yA1 PHE 155 HB2 0.01 0.07 0.17 -0.04 3.15 3.35 1h1yA1 PHE 155 HB3 0.01 -0.06 0.13 -0.04 3.06 3.09 1h1yA1 PHE 155 HD2 0.00 0.10 -0.10 -0.04 7.28 7.24 1h1yA1 PHE 155 HE2 -0.00 -0.02 -0.11 -0.04 7.38 7.21 1h1yA1 PHE 155 HZ -0.00 0.01 -0.11 -0.04 7.32 7.18 1h1yA1 MET 156 H -0.52 0.49 0.27 -0.55 8.47 8.16 1h1yA1 MET 156 HA -0.19 0.19 0.91 -0.75 4.52 4.68 1h1yA1 MET 156 HB2 -0.23 -0.01 0.18 -0.04 2.15 2.06 1h1yA1 MET 156 HB3 -0.15 -0.12 0.05 -0.04 2.03 1.78 1h1yA1 MET 156 HG2 -0.07 -0.01 -0.03 -0.04 2.63 2.47 1h1yA1 MET 156 HG3 -0.08 0.26 0.02 -0.04 2.56 2.71 1h1yA1 MET 156 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.95 1h1yA1 PRO 157 HA -0.21 0.08 0.35 -0.51 4.44 4.15 1h1yA1 PRO 157 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 1h1yA1 PRO 157 HB3 0.09 0.06 0.06 -0.04 2.02 2.19 1h1yA1 PRO 157 HG2 0.08 0.05 0.06 -0.04 2.03 2.18 1h1yA1 PRO 157 HG3 0.26 0.04 0.01 -0.04 2.03 2.30 1h1yA1 PRO 157 HD2 -0.06 0.05 0.20 -0.04 3.68 3.82 1h1yA1 PRO 157 HD3 -0.06 0.52 0.16 -0.04 3.65 4.23 1h1yA1 GLU 158 H -0.10 0.13 -0.25 -0.55 8.60 7.83 1h1yA1 GLU 158 HA -0.04 0.07 0.38 -0.75 4.29 3.95 1h1yA1 GLU 158 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1h1yA1 GLU 158 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 1h1yA1 GLU 158 HG2 -0.09 0.01 -0.09 -0.04 2.34 2.13 1h1yA1 GLU 158 HG3 -0.05 0.04 -0.06 -0.04 2.34 2.23 1h1yA1 MET 159 H -0.17 0.47 -0.36 -0.55 8.47 7.88 1h1yA1 MET 159 HA -0.05 0.06 0.47 -0.75 4.52 4.25 1h1yA1 MET 159 HB2 -0.17 0.10 0.08 -0.04 2.15 2.12 1h1yA1 MET 159 HB3 -0.06 0.00 0.07 -0.04 2.03 2.01 1h1yA1 MET 159 HG2 -0.13 -0.08 0.06 -0.04 2.63 2.44 1h1yA1 MET 159 HG3 -0.09 0.07 0.15 -0.04 2.56 2.65 1h1yA1 MET 159 HE3 -0.05 -0.02 -0.18 -0.04 2.10 1.82 1h1yA1 MET 160 H -0.05 0.68 -0.29 -0.55 8.47 8.26 1h1yA1 MET 160 HA 0.03 0.03 0.42 -0.75 4.52 4.24 1h1yA1 MET 160 HB2 0.03 0.09 0.09 -0.04 2.15 2.32 1h1yA1 MET 160 HB3 0.05 0.04 0.06 -0.04 2.03 2.13 1h1yA1 MET 160 HG2 0.06 0.01 0.07 -0.04 2.63 2.73 1h1yA1 MET 160 HG3 0.16 -0.02 -0.05 -0.04 2.56 2.60 1h1yA1 MET 160 HE3 0.10 -0.02 -0.19 -0.04 2.10 1.94 1h1yA1 GLU 161 H -0.01 0.38 -0.30 -0.55 8.60 8.13 1h1yA1 GLU 161 HA 0.01 0.09 0.45 -0.75 4.29 4.09 1h1yA1 GLU 161 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 1h1yA1 GLU 161 HB3 0.01 -0.03 0.04 -0.04 1.99 1.96 1h1yA1 GLU 161 HG2 -0.00 0.01 0.07 -0.04 2.34 2.39 1h1yA1 GLU 161 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1h1yA1 LYS 162 H 0.00 0.36 -0.26 -0.55 8.42 7.96 1h1yA1 LYS 162 HA 0.03 -0.00 0.50 -0.75 4.32 4.09 1h1yA1 LYS 162 HB2 0.00 0.18 0.14 -0.04 1.87 2.16 1h1yA1 LYS 162 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 1h1yA1 LYS 162 HG2 -0.02 -0.16 0.07 -0.04 1.46 1.32 1h1yA1 LYS 162 HG3 -0.01 0.01 0.09 -0.04 1.46 1.50 1h1yA1 LYS 162 HD2 -0.02 0.03 0.05 -0.04 1.69 1.72 1h1yA1 LYS 162 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1h1yA1 LYS 162 HE2 -0.03 -0.14 0.02 -0.04 2.99 2.80 1h1yA1 LYS 162 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.89 1h1yA1 VAL 163 H 0.02 0.26 -0.12 -0.55 8.24 7.85 1h1yA1 VAL 163 HA 0.04 0.02 0.34 -0.75 4.13 3.77 1h1yA1 VAL 163 HB 0.03 0.12 0.11 -0.04 2.12 2.35 1h1yA1 VAL 163 HG13 0.03 0.06 -0.39 -0.04 0.97 0.63 1h1yA1 VAL 163 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1h1yA1 ARG 164 H 0.03 0.48 -0.14 -0.55 8.46 8.28 1h1yA1 ARG 164 HA 0.01 0.43 0.51 -0.75 4.34 4.54 1h1yA1 ARG 164 HB2 0.02 -0.05 0.19 -0.04 1.90 2.01 1h1yA1 ARG 164 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.68 1h1yA1 ARG 164 HG2 0.01 0.25 0.17 -0.04 1.67 2.06 1h1yA1 ARG 164 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 1h1yA1 ARG 164 HD2 0.01 -0.11 -0.03 -0.04 3.22 3.05 1h1yA1 ARG 164 HD3 0.01 -0.03 0.00 -0.04 3.22 3.15 1h1yA1 ALA 165 H 0.04 0.45 -0.18 -0.55 8.40 8.16 1h1yA1 ALA 165 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1h1yA1 ALA 165 HB3 0.13 -0.01 0.11 -0.04 1.41 1.60 1h1yA1 LEU 166 H 0.09 0.51 -0.22 -0.55 8.37 8.20 1h1yA1 LEU 166 HA 0.11 -0.05 0.42 -0.75 4.35 4.08 1h1yA1 LEU 166 HB2 0.10 0.15 0.12 -0.04 1.64 1.97 1h1yA1 LEU 166 HB3 0.20 0.01 -0.06 -0.04 1.64 1.74 1h1yA1 LEU 166 HG 0.21 0.02 0.03 -0.04 1.64 1.85 1h1yA1 LEU 166 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 1h1yA1 LEU 166 HD23 0.38 -0.02 -0.07 -0.04 0.89 1.14 1h1yA1 ARG 167 H 0.03 0.59 -0.07 -0.55 8.46 8.46 1h1yA1 ARG 167 HA 0.03 0.14 0.29 -0.75 4.34 4.06 1h1yA1 ARG 167 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 1h1yA1 ARG 167 HB3 0.00 0.07 0.18 -0.04 1.80 2.02 1h1yA1 ARG 167 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1h1yA1 ARG 167 HG3 -0.01 -0.08 -0.21 -0.04 1.67 1.33 1h1yA1 ARG 167 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 1h1yA1 ARG 167 HD3 0.02 -0.02 0.07 -0.04 3.22 3.24 1h1yA1 LYS 168 H -0.04 0.51 -0.22 -0.55 8.42 8.11 1h1yA1 LYS 168 HA -0.06 0.03 0.38 -0.75 4.32 3.91 1h1yA1 LYS 168 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 1h1yA1 LYS 168 HB3 -0.09 0.06 0.13 -0.04 1.79 1.85 1h1yA1 LYS 168 HG2 -0.10 -0.01 -0.21 -0.04 1.46 1.10 1h1yA1 LYS 168 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1h1yA1 LYS 168 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1h1yA1 LYS 168 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1h1yA1 LYS 168 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1h1yA1 LYS 168 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1h1yA1 LYS 169 H -0.28 0.38 -0.17 -0.55 8.42 7.80 1h1yA1 LYS 169 HA -0.34 0.01 0.51 -0.75 4.32 3.74 1h1yA1 LYS 169 HB2 -1.29 0.07 0.10 -0.04 1.87 0.71 1h1yA1 LYS 169 HB3 -1.16 -0.09 0.02 -0.04 1.79 0.52 1h1yA1 LYS 169 HG2 -0.42 -0.08 0.02 -0.04 1.46 0.93 1h1yA1 LYS 169 HG3 -0.36 0.17 0.10 -0.04 1.46 1.32 1h1yA1 LYS 169 HD2 -0.59 -0.06 -0.05 -0.04 1.69 0.95 1h1yA1 LYS 169 HD3 -1.31 -0.00 -0.04 -0.04 1.68 0.29 1h1yA1 LYS 169 HE2 -0.40 -0.03 -0.01 -0.04 2.99 2.51 1h1yA1 LYS 169 HE3 -1.33 -0.09 -0.02 -0.04 2.99 1.51 1h1yA1 TYR 170 H -0.22 0.71 -0.15 -0.55 8.29 8.09 1h1yA1 TYR 170 HA -0.04 0.13 0.90 -0.75 4.56 4.80 1h1yA1 TYR 170 HB2 -0.02 0.04 0.15 -0.04 3.06 3.19 1h1yA1 TYR 170 HB3 -0.02 -0.08 0.06 -0.04 2.98 2.89 1h1yA1 TYR 170 HD2 -0.04 0.05 -0.06 -0.04 7.15 7.07 1h1yA1 TYR 170 HE2 -0.09 -0.05 -0.08 -0.04 6.85 6.59 1h1yA1 PRO 171 HA 0.02 0.22 0.47 -0.51 4.44 4.64 1h1yA1 PRO 171 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1h1yA1 PRO 171 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1h1yA1 PRO 171 HG2 0.02 -0.07 0.06 -0.04 2.03 2.00 1h1yA1 PRO 171 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.02 1h1yA1 PRO 171 HD2 0.03 0.09 0.13 -0.04 3.68 3.89 1h1yA1 PRO 171 HD3 -0.03 0.28 -0.17 -0.04 3.65 3.69 1h1yA1 SER 172 H 0.06 0.01 -0.28 -0.55 8.46 7.70 1h1yA1 SER 172 HA 0.02 0.31 0.95 -0.75 4.49 5.02 1h1yA1 SER 172 HB2 0.02 -0.00 0.10 -0.04 3.95 4.04 1h1yA1 SER 172 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 1h1yA1 LEU 173 H 0.08 0.25 -0.23 -0.55 8.37 7.92 1h1yA1 LEU 173 HA 0.02 0.03 0.40 -0.75 4.35 4.05 1h1yA1 LEU 173 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1h1yA1 LEU 173 HB3 0.10 0.18 0.01 -0.04 1.64 1.89 1h1yA1 LEU 173 HG 0.02 0.12 -0.49 -0.04 1.64 1.25 1h1yA1 LEU 173 HD13 -0.06 -0.03 -0.20 -0.04 0.93 0.60 1h1yA1 LEU 173 HD23 -0.05 -0.04 -0.14 -0.04 0.89 0.63 1h1yA1 ASP 174 H 0.04 0.22 0.16 -0.55 8.40 8.27 1h1yA1 ASP 174 HA 0.03 0.17 0.56 -0.75 4.63 4.64 1h1yA1 ASP 174 HB2 0.10 0.22 0.35 -0.04 2.71 3.33 1h1yA1 ASP 174 HB3 0.13 -0.17 -0.02 -0.04 2.70 2.60 1h1yA1 ILE 175 H 0.01 0.26 0.23 -0.55 8.25 8.21 1h1yA1 ILE 175 HA 0.02 0.17 0.99 -0.75 4.18 4.61 1h1yA1 ILE 175 HB 0.02 0.06 0.18 -0.04 1.89 2.11 1h1yA1 ILE 175 HG12 0.06 -0.10 -0.14 -0.04 1.49 1.26 1h1yA1 ILE 175 HG13 0.05 0.17 -0.42 -0.04 1.21 0.96 1h1yA1 ILE 175 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 1h1yA1 ILE 175 HD13 0.06 0.07 -0.15 -0.04 0.88 0.81 1h1yA1 GLU 176 H 0.01 0.70 0.34 -0.55 8.60 9.11 1h1yA1 GLU 176 HA -0.01 0.38 1.04 -0.75 4.29 4.95 1h1yA1 GLU 176 HB2 0.09 0.02 -0.14 -0.04 2.09 2.02 1h1yA1 GLU 176 HB3 0.01 -0.12 -0.07 -0.04 1.99 1.77 1h1yA1 GLU 176 HG2 -0.03 -0.04 -0.25 -0.04 2.34 1.98 1h1yA1 GLU 176 HG3 0.02 0.07 -0.20 -0.04 2.34 2.18 1h1yA1 VAL 177 H -0.02 0.52 0.36 -0.55 8.24 8.55 1h1yA1 VAL 177 HA 0.01 0.39 0.97 -0.75 4.13 4.75 1h1yA1 VAL 177 HB 0.10 -0.06 -0.03 -0.04 2.12 2.08 1h1yA1 VAL 177 HG13 0.05 0.03 -0.14 -0.04 0.97 0.86 1h1yA1 VAL 177 HG23 0.02 0.00 -0.01 -0.04 0.95 0.93 1h1yA1 ASP 178 H 0.03 0.43 0.18 -0.55 8.40 8.49 1h1yA1 ASP 178 HA 0.00 0.19 0.79 -0.75 4.63 4.85 1h1yA1 ASP 178 HB2 -0.12 0.09 -0.27 -0.04 2.71 2.38 1h1yA1 ASP 178 HB3 0.03 -0.00 -0.05 -0.04 2.70 2.63 1h1yA1 GLY 179 H 0.07 0.12 0.01 -0.55 8.43 8.08 1h1yA1 GLY 179 HA2 0.10 -0.05 0.29 -0.51 4.01 3.84 1h1yA1 GLY 179 HA3 0.10 0.18 0.72 -0.51 4.01 4.50 1h1yA1 GLY 180 H 0.10 -0.00 0.12 -0.55 8.43 8.10 1h1yA1 GLY 180 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 1h1yA1 GLY 180 HA3 0.19 0.14 0.38 -0.51 4.01 4.21 1h1yA1 LEU 181 H 0.06 -0.07 -0.17 -0.55 8.37 7.63 1h1yA1 LEU 181 HA -0.14 0.15 0.51 -0.75 4.35 4.11 1h1yA1 LEU 181 HB2 0.00 0.09 0.08 -0.04 1.64 1.78 1h1yA1 LEU 181 HB3 -0.05 0.03 -0.19 -0.04 1.64 1.39 1h1yA1 LEU 181 HG 0.00 0.08 -0.13 -0.04 1.64 1.55 1h1yA1 LEU 181 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 1h1yA1 LEU 181 HD23 0.17 -0.04 -0.34 -0.04 0.89 0.65 1h1yA1 GLY 182 H -0.14 0.28 0.18 -0.55 8.43 8.20 1h1yA1 GLY 182 HA2 -0.06 0.13 0.29 -0.51 4.01 3.87 1h1yA1 GLY 182 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 1h1yA1 PRO 183 HA -0.06 0.12 0.41 -0.51 4.44 4.40 1h1yA1 PRO 183 HB2 -0.04 0.02 0.06 -0.04 2.28 2.28 1h1yA1 PRO 183 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 1h1yA1 PRO 183 HG2 -0.04 0.08 0.09 -0.04 2.03 2.12 1h1yA1 PRO 183 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 1h1yA1 PRO 183 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 1h1yA1 PRO 183 HD3 -0.05 0.14 0.17 -0.04 3.65 3.87 1h1yA1 SER 184 H -0.07 0.08 -0.26 -0.55 8.46 7.66 1h1yA1 SER 184 HA -0.06 0.20 0.56 -0.75 4.49 4.43 1h1yA1 SER 184 HB2 -0.05 0.05 0.10 -0.04 3.95 4.02 1h1yA1 SER 184 HB3 -0.04 -0.00 0.05 -0.04 3.93 3.89 1h1yA1 THR 185 H -0.18 0.24 -0.21 -0.55 8.28 7.58 1h1yA1 THR 185 HA -0.30 0.26 1.00 -0.75 4.39 4.59 1h1yA1 THR 185 HB -1.51 -0.00 0.08 -0.04 4.32 2.85 1h1yA1 THR 185 HG23 -0.34 -0.00 -0.10 -0.04 1.22 0.73 1h1yA1 ILE 186 H -0.15 0.35 0.03 -0.55 8.25 7.93 1h1yA1 ILE 186 HA -0.13 0.05 0.39 -0.75 4.18 3.74 1h1yA1 ILE 186 HB -0.09 -0.05 -0.00 -0.04 1.89 1.70 1h1yA1 ILE 186 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 1h1yA1 ILE 186 HG13 -0.06 0.03 -0.20 -0.04 1.21 0.94 1h1yA1 ILE 186 HG23 -0.07 0.05 -0.03 -0.04 0.93 0.84 1h1yA1 ILE 186 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.72 1h1yA1 ASP 187 H -0.08 0.15 -0.17 -0.55 8.40 7.75 1h1yA1 ASP 187 HA -0.04 0.17 0.31 -0.75 4.63 4.31 1h1yA1 ASP 187 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.62 1h1yA1 ASP 187 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.67 1h1yA1 VAL 188 H -0.06 0.10 -0.26 -0.55 8.24 7.47 1h1yA1 VAL 188 HA 0.01 0.11 0.35 -0.75 4.13 3.84 1h1yA1 VAL 188 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1h1yA1 VAL 188 HG13 0.09 0.04 -0.06 -0.04 0.97 1.00 1h1yA1 VAL 188 HG23 0.08 0.00 0.00 -0.04 0.95 0.99 1h1yA1 ALA 189 H -0.04 0.24 -0.32 -0.55 8.40 7.74 1h1yA1 ALA 189 HA 0.09 0.01 0.45 -0.75 4.34 4.13 1h1yA1 ALA 189 HB3 0.03 0.00 0.03 -0.04 1.41 1.44 1h1yA1 ALA 190 H -0.03 0.63 -0.03 -0.55 8.40 8.43 1h1yA1 ALA 190 HA -0.02 0.23 0.44 -0.75 4.34 4.23 1h1yA1 ALA 190 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 1h1yA1 SER 191 H -0.01 0.47 -0.17 -0.55 8.46 8.21 1h1yA1 SER 191 HA -0.01 0.14 0.39 -0.75 4.49 4.26 1h1yA1 SER 191 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1h1yA1 SER 191 HB3 0.00 -0.06 0.00 -0.04 3.93 3.84 1h1yA1 ALA 192 H 0.02 0.26 -0.34 -0.55 8.40 7.80 1h1yA1 ALA 192 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1h1yA1 ALA 192 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 1h1yA1 GLY 193 H 0.01 0.28 -0.39 -0.55 8.43 7.78 1h1yA1 GLY 193 HA2 -0.00 0.15 0.19 -0.51 4.01 3.84 1h1yA1 GLY 193 HA3 0.01 0.14 0.86 -0.51 4.01 4.50 1h1yA1 ALA 194 H 0.01 0.31 0.09 -0.55 8.40 8.26 1h1yA1 ALA 194 HA 0.00 0.05 0.50 -0.75 4.34 4.14 1h1yA1 ALA 194 HB3 0.01 -0.05 -0.09 -0.04 1.41 1.23 1h1yA1 ASN 195 H -0.03 0.28 0.38 -0.55 8.53 8.62 1h1yA1 ASN 195 HA -0.06 0.19 0.96 -0.75 4.76 5.09 1h1yA1 ASN 195 HB2 -0.07 0.02 -0.10 -0.04 2.88 2.68 1h1yA1 ASN 195 HB3 -0.04 0.15 -0.11 -0.04 2.79 2.76 1h1yA1 ASN 195 HD21 -0.03 -0.16 -0.01 -0.04 7.03 6.79 1h1yA1 ASN 195 HD22 -0.08 0.53 -0.05 -0.04 7.74 8.10 1h1yA1 CYS 196 H -0.06 0.50 0.31 -0.55 8.50 8.69 1h1yA1 CYS 196 HA -0.29 0.29 1.00 -0.75 4.58 4.83 1h1yA1 CYS 196 HB2 -0.02 -0.10 -0.04 -0.04 2.97 2.77 1h1yA1 CYS 196 HB3 -0.14 -0.08 -0.08 -0.04 2.97 2.64 1h1yA1 ILE 197 H -0.18 0.76 0.31 -0.55 8.25 8.59 1h1yA1 ILE 197 HA -0.06 0.15 1.02 -0.75 4.18 4.54 1h1yA1 ILE 197 HB -0.09 -0.06 0.07 -0.04 1.89 1.77 1h1yA1 ILE 197 HG12 -0.11 0.14 -0.33 -0.04 1.49 1.16 1h1yA1 ILE 197 HG13 -0.08 0.02 -0.19 -0.04 1.21 0.93 1h1yA1 ILE 197 HG23 -0.06 -0.04 -0.28 -0.04 0.93 0.52 1h1yA1 ILE 197 HD13 -0.05 0.06 -0.45 -0.04 0.88 0.40 1h1yA1 VAL 198 H -0.06 0.59 0.29 -0.55 8.24 8.52 1h1yA1 VAL 198 HA -0.03 0.42 0.85 -0.75 4.13 4.62 1h1yA1 VAL 198 HB -0.15 -0.01 0.24 -0.04 2.12 2.16 1h1yA1 VAL 198 HG13 -0.22 -0.02 -0.17 -0.04 0.97 0.52 1h1yA1 VAL 198 HG23 -0.34 0.02 -0.17 -0.04 0.95 0.42 1h1yA1 ALA 199 H 0.02 0.44 0.13 -0.55 8.40 8.45 1h1yA1 ALA 199 HA 0.03 -0.00 0.82 -0.75 4.34 4.43 1h1yA1 ALA 199 HB3 -0.02 0.03 -0.18 -0.04 1.41 1.21 1h1yA1 GLY 200 H 0.07 0.07 0.15 -0.55 8.43 8.18 1h1yA1 GLY 200 HA2 0.26 0.26 1.05 -0.51 4.01 5.08 1h1yA1 GLY 200 HA3 0.14 0.02 0.46 -0.51 4.01 4.11 1h1yA1 SER 201 H 0.09 0.08 0.22 -0.55 8.46 8.30 1h1yA1 SER 201 HA 0.12 0.16 0.38 -0.75 4.49 4.40 1h1yA1 SER 201 HB2 0.05 0.14 0.06 -0.04 3.95 4.16 1h1yA1 SER 201 HB3 0.07 0.02 0.16 -0.04 3.93 4.14 1h1yA1 SER 202 H 0.04 0.00 -0.22 -0.55 8.46 7.74 1h1yA1 SER 202 HA 0.00 0.13 0.34 -0.75 4.49 4.21 1h1yA1 SER 202 HB2 -0.03 -0.02 0.13 -0.04 3.95 4.00 1h1yA1 SER 202 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.96 1h1yA1 ILE 203 H 0.01 0.23 -0.49 -0.55 8.25 7.45 1h1yA1 ILE 203 HA -0.11 0.17 0.83 -0.75 4.18 4.32 1h1yA1 ILE 203 HB -0.22 0.04 0.06 -0.04 1.89 1.74 1h1yA1 ILE 203 HG12 -0.11 0.05 -0.16 -0.04 1.49 1.23 1h1yA1 ILE 203 HG13 -0.07 -0.17 -0.27 -0.04 1.21 0.67 1h1yA1 ILE 203 HG23 -0.43 0.03 -0.13 -0.04 0.93 0.36 1h1yA1 ILE 203 HD13 -0.09 0.04 -0.08 -0.04 0.88 0.70 1h1yA1 PHE 204 H 0.08 0.43 0.12 -0.55 8.34 8.42 1h1yA1 PHE 204 HA -0.01 0.09 0.37 -0.75 4.62 4.32 1h1yA1 PHE 204 HB2 -0.02 -0.04 0.01 -0.04 3.15 3.06 1h1yA1 PHE 204 HB3 -0.02 0.05 0.03 -0.04 3.06 3.08 1h1yA1 PHE 204 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.23 1h1yA1 PHE 204 HE2 -0.02 -0.02 -0.14 -0.04 7.38 7.16 1h1yA1 PHE 204 HZ -0.02 0.03 -0.19 -0.04 7.32 7.10 1h1yA1 GLY 205 H 0.09 0.34 -0.21 -0.55 8.43 8.10 1h1yA1 GLY 205 HA2 0.06 0.11 0.54 -0.51 4.01 4.22 1h1yA1 GLY 205 HA3 0.05 -0.04 0.31 -0.51 4.01 3.82 1h1yA1 ALA 206 H -0.00 0.30 -0.63 -0.55 8.40 7.53 1h1yA1 ALA 206 HA -0.01 0.05 0.58 -0.75 4.34 4.21 1h1yA1 ALA 206 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.34 1h1yA1 ALA 207 H -0.01 0.10 0.15 -0.55 8.40 8.09 1h1yA1 ALA 207 HA -0.00 0.13 0.45 -0.75 4.34 4.17 1h1yA1 ALA 207 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1h1yA1 GLU 208 H -0.02 0.01 -0.21 -0.55 8.60 7.83 1h1yA1 GLU 208 HA -0.02 0.28 0.86 -0.75 4.29 4.65 1h1yA1 GLU 208 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.17 1h1yA1 GLU 208 HB3 -0.03 -0.08 0.13 -0.04 1.99 1.97 1h1yA1 GLU 208 HG2 -0.02 -0.07 -0.21 -0.04 2.34 2.01 1h1yA1 GLU 208 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1h1yA1 PRO 209 HA -0.09 0.06 0.45 -0.51 4.44 4.35 1h1yA1 PRO 209 HB2 -0.11 0.01 0.01 -0.04 2.28 2.16 1h1yA1 PRO 209 HB3 -0.19 0.02 -0.00 -0.04 2.02 1.80 1h1yA1 PRO 209 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 1h1yA1 PRO 209 HG3 -0.07 0.27 0.04 -0.04 2.03 2.24 1h1yA1 PRO 209 HD2 -0.04 0.05 0.11 -0.04 3.68 3.76 1h1yA1 PRO 209 HD3 -0.03 0.36 -0.49 -0.04 3.65 3.45 1h1yA1 GLY 210 H -0.05 0.16 -0.15 -0.55 8.43 7.85 1h1yA1 GLY 210 HA2 -0.06 0.26 0.51 -0.51 4.01 4.20 1h1yA1 GLY 210 HA3 -0.04 0.08 0.32 -0.51 4.01 3.86 1h1yA1 GLU 211 H -0.04 0.15 -0.26 -0.55 8.60 7.90 1h1yA1 GLU 211 HA -0.04 0.10 0.49 -0.75 4.29 4.09 1h1yA1 GLU 211 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 1h1yA1 GLU 211 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 1h1yA1 GLU 211 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 1h1yA1 GLU 211 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 1h1yA1 VAL 212 H -0.05 0.40 -0.13 -0.55 8.24 7.91 1h1yA1 VAL 212 HA -0.05 -0.00 0.45 -0.75 4.13 3.77 1h1yA1 VAL 212 HB -0.08 0.16 0.19 -0.04 2.12 2.36 1h1yA1 VAL 212 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1h1yA1 VAL 212 HG23 -0.05 0.07 0.07 -0.04 0.95 1.00 1h1yA1 ILE 213 H -0.07 0.58 -0.08 -0.55 8.25 8.13 1h1yA1 ILE 213 HA -0.07 -0.07 0.34 -0.75 4.18 3.63 1h1yA1 ILE 213 HB -0.07 0.24 0.18 -0.04 1.89 2.20 1h1yA1 ILE 213 HG12 -0.10 -0.13 -0.04 -0.04 1.49 1.18 1h1yA1 ILE 213 HG13 -0.11 0.11 0.06 -0.04 1.21 1.22 1h1yA1 ILE 213 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1h1yA1 ILE 213 HD13 -0.10 -0.00 -0.14 -0.04 0.88 0.59 1h1yA1 SER 214 H -0.05 0.46 -0.23 -0.55 8.46 8.09 1h1yA1 SER 214 HA -0.05 0.06 0.43 -0.75 4.49 4.18 1h1yA1 SER 214 HB2 -0.04 0.05 0.18 -0.04 3.95 4.10 1h1yA1 SER 214 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.83 1h1yA1 ALA 215 H -0.05 0.55 -0.14 -0.55 8.40 8.22 1h1yA1 ALA 215 HA -0.04 0.02 0.43 -0.75 4.34 4.00 1h1yA1 ALA 215 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 1h1yA1 LEU 216 H -0.06 0.62 -0.16 -0.55 8.37 8.22 1h1yA1 LEU 216 HA -0.06 -0.05 0.35 -0.75 4.35 3.83 1h1yA1 LEU 216 HB2 -0.07 0.17 0.06 -0.04 1.64 1.76 1h1yA1 LEU 216 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1h1yA1 LEU 216 HG -0.06 0.30 -0.04 -0.04 1.64 1.79 1h1yA1 LEU 216 HD13 -0.07 -0.03 -0.21 -0.04 0.93 0.58 1h1yA1 LEU 216 HD23 -0.07 -0.06 -0.23 -0.04 0.89 0.49 1h1yA1 ARG 217 H -0.07 0.52 -0.19 -0.55 8.46 8.16 1h1yA1 ARG 217 HA -0.08 0.02 0.39 -0.75 4.34 3.92 1h1yA1 ARG 217 HB2 -0.08 0.03 0.10 -0.04 1.90 1.91 1h1yA1 ARG 217 HB3 -0.06 0.09 0.18 -0.04 1.80 1.97 1h1yA1 ARG 217 HG2 -0.06 -0.02 -0.18 -0.04 1.67 1.37 1h1yA1 ARG 217 HG3 -0.08 -0.01 0.00 -0.04 1.67 1.54 1h1yA1 ARG 217 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1h1yA1 ARG 217 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 1h1yA1 LYS 218 H -0.05 0.67 -0.06 -0.55 8.42 8.42 1h1yA1 LYS 218 HA -0.04 0.03 0.38 -0.75 4.32 3.93 1h1yA1 LYS 218 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 1h1yA1 LYS 218 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1h1yA1 LYS 218 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1h1yA1 LYS 218 HG3 -0.04 0.25 0.12 -0.04 1.46 1.75 1h1yA1 LYS 218 HD2 -0.03 -0.05 -0.15 -0.04 1.69 1.41 1h1yA1 LYS 218 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1h1yA1 LYS 218 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1h1yA1 LYS 218 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1h1yA1 SER 219 H -0.05 0.46 -0.29 -0.55 8.46 8.03 1h1yA1 SER 219 HA -0.04 0.01 0.39 -0.75 4.49 4.10 1h1yA1 SER 219 HB2 -0.05 -0.05 0.04 -0.04 3.95 3.86 1h1yA1 SER 219 HB3 -0.05 0.10 0.07 -0.04 3.93 4.01 1h1yA1 VAL 220 H -0.05 0.39 -0.14 -0.55 8.24 7.88 1h1yA1 VAL 220 HA -0.04 0.05 0.43 -0.75 4.13 3.81 1h1yA1 VAL 220 HB -0.07 0.02 0.19 -0.04 2.12 2.22 1h1yA1 VAL 220 HG13 -0.06 0.05 -0.04 -0.04 0.97 0.87 1h1yA1 VAL 220 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1h1yA1 GLU 221 H -0.05 0.55 -0.07 -0.55 8.60 8.49 1h1yA1 GLU 221 HA -0.04 0.08 0.39 -0.75 4.29 3.98 1h1yA1 GLU 221 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.08 1h1yA1 GLU 221 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.90 1h1yA1 GLU 221 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.25 1h1yA1 GLU 221 HG3 -0.05 0.32 0.09 -0.04 2.34 2.65 1h1yA1 GLY 222 H -0.03 0.37 -0.36 -0.55 8.43 7.86 1h1yA1 GLY 222 HA2 -0.02 -0.08 0.38 -0.51 4.01 3.78 1h1yA1 GLY 222 HA3 -0.02 -0.10 0.28 -0.51 4.01 3.66 1h1yA1 SER 223 H -0.03 0.26 -0.48 -0.55 8.46 7.67 1h1yA1 SER 223 HA -0.02 -0.14 0.39 -0.75 4.49 3.97 1h1yA1 SER 223 HB2 -0.02 0.16 0.05 -0.04 3.95 4.09 1h1yA1 SER 223 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.83