============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 1 0.900 76.701 45.847 8.005 -99.200 -91.000 PHE 25 1.000 34.586 56.212 4.977 -99.200 -91.000 TYR 41 0.840 55.111 56.236 -1.005 -99.200 -91.000 PHE 64 1.000 50.126 43.969 -10.873 -99.200 -91.000 PHE 95 1.000 61.803 39.016 -14.044 -99.200 -91.000 PHE 122 1.000 63.060 36.243 -16.647 -99.200 -91.000 TRP 135 1.040 53.134 30.465 17.487 -99.200 -91.000 TRP6 135 1.020 55.279 29.531 17.262 -99.200 -91.000 TYR 139 0.840 54.938 24.274 11.694 -99.200 -91.000 TYR 140 0.840 56.772 32.611 13.665 -99.200 -91.000 TYR 143 0.840 48.031 29.674 7.167 -99.200 -91.000 TRP 158 1.040 58.449 28.076 1.073 -99.200 -91.000 TRP6 158 1.020 58.818 26.590 -0.722 -99.200 -91.000 TYR 184 0.840 58.239 45.750 9.776 -99.200 -91.000 HIS 211 0.900 56.059 49.251 15.286 -99.200 -91.000 PHE 212 1.000 59.498 51.704 9.172 -99.200 -91.000 TYR 213 0.840 67.385 49.793 16.514 -99.200 -91.000 PHE 229 1.000 57.069 54.261 4.440 -99.200 -91.000 HIS 230 0.900 50.753 53.219 0.583 -99.200 -91.000 PHE 231 1.000 46.010 54.439 6.357 -99.200 -91.000 TYR 242 0.840 64.047 56.003 15.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5yA1 HIS 2 HA -0.00 -0.09 0.22 -0.75 4.63 4.00 1h5yA1 HIS 2 HB2 -0.00 0.01 0.02 -0.04 3.26 3.25 1h5yA1 HIS 2 HB3 -0.00 -0.05 0.05 -0.04 3.20 3.15 1h5yA1 HIS 2 HD2 -0.00 0.04 -0.17 -0.04 6.97 6.78 1h5yA1 HIS 2 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1h5yA1 MET 3 H -0.01 0.09 0.12 -0.55 8.47 8.13 1h5yA1 MET 3 HA -0.20 0.18 0.51 -0.75 4.52 4.25 1h5yA1 MET 3 HB2 -0.03 0.05 0.09 -0.04 2.15 2.21 1h5yA1 MET 3 HB3 -0.10 -0.07 -0.08 -0.04 2.03 1.73 1h5yA1 MET 3 HG2 -0.13 0.18 -0.18 -0.04 2.63 2.45 1h5yA1 MET 3 HG3 -0.06 -0.02 -0.04 -0.04 2.56 2.39 1h5yA1 MET 3 HE3 0.11 0.01 -0.06 -0.04 2.10 2.11 1h5yA1 ALA 4 H -0.18 0.39 0.27 -0.55 8.40 8.34 1h5yA1 ALA 4 HA -0.04 0.11 0.72 -0.75 4.34 4.38 1h5yA1 ALA 4 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 1h5yA1 LEU 5 H -0.01 0.56 0.20 -0.55 8.37 8.57 1h5yA1 LEU 5 HA -0.03 0.42 0.84 -0.75 4.35 4.83 1h5yA1 LEU 5 HB2 0.00 -0.05 -0.14 -0.04 1.64 1.42 1h5yA1 LEU 5 HB3 -0.01 -0.01 -0.27 -0.04 1.64 1.30 1h5yA1 LEU 5 HG -0.03 -0.00 -0.44 -0.04 1.64 1.13 1h5yA1 LEU 5 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.75 1h5yA1 LEU 5 HD23 -0.05 0.03 -0.38 -0.04 0.89 0.45 1h5yA1 ARG 6 H -0.02 0.50 0.39 -0.55 8.46 8.77 1h5yA1 ARG 6 HA -0.02 0.14 0.89 -0.75 4.34 4.60 1h5yA1 ARG 6 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1h5yA1 ARG 6 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 1h5yA1 ARG 6 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1h5yA1 ARG 6 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 1h5yA1 ARG 6 HD2 -0.00 -0.05 -0.10 -0.04 3.22 3.02 1h5yA1 ARG 6 HD3 -0.00 0.05 -0.05 -0.04 3.22 3.17 1h5yA1 ILE 7 H -0.04 0.27 0.21 -0.55 8.25 8.15 1h5yA1 ILE 7 HA -0.03 0.13 0.88 -0.75 4.18 4.41 1h5yA1 ILE 7 HB -0.10 0.06 0.14 -0.04 1.89 1.96 1h5yA1 ILE 7 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 1h5yA1 ILE 7 HG13 -0.08 0.02 -0.08 -0.04 1.21 1.04 1h5yA1 ILE 7 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.62 1h5yA1 ILE 7 HD13 -0.08 0.02 -0.38 -0.04 0.88 0.40 1h5yA1 ILE 8 H 0.03 0.54 0.26 -0.55 8.25 8.53 1h5yA1 ILE 8 HA -0.06 0.32 1.04 -0.75 4.18 4.73 1h5yA1 ILE 8 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 1h5yA1 ILE 8 HG12 -0.01 0.07 -0.42 -0.04 1.49 1.09 1h5yA1 ILE 8 HG13 -0.00 -0.02 -0.53 -0.04 1.21 0.61 1h5yA1 ILE 8 HG23 0.01 0.01 -0.39 -0.04 0.93 0.52 1h5yA1 ILE 8 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.57 1h5yA1 PRO 9 HA 0.05 0.11 0.71 -0.51 4.44 4.80 1h5yA1 PRO 9 HB2 -0.38 0.03 -0.05 -0.04 2.28 1.84 1h5yA1 PRO 9 HB3 -0.94 -0.01 0.10 -0.04 2.02 1.13 1h5yA1 PRO 9 HG2 -0.46 0.08 0.08 -0.04 2.03 1.69 1h5yA1 PRO 9 HG3 -0.85 -0.01 0.05 -0.04 2.03 1.18 1h5yA1 PRO 9 HD2 -0.13 0.36 0.41 -0.04 3.68 4.28 1h5yA1 PRO 9 HD3 -0.21 0.15 0.24 -0.04 3.65 3.79 1h5yA1 CYS 10 H 0.04 0.46 0.31 -0.55 8.50 8.76 1h5yA1 CYS 10 HA 0.07 0.22 0.85 -0.75 4.58 4.97 1h5yA1 CYS 10 HB2 0.05 -0.00 -0.18 -0.04 2.97 2.80 1h5yA1 CYS 10 HB3 0.04 -0.14 -0.11 -0.04 2.97 2.71 1h5yA1 LEU 11 H 0.11 0.86 0.21 -0.55 8.37 9.01 1h5yA1 LEU 11 HA 0.21 0.15 0.89 -0.75 4.35 4.84 1h5yA1 LEU 11 HB2 0.09 -0.03 0.24 -0.04 1.64 1.91 1h5yA1 LEU 11 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 1h5yA1 LEU 11 HG 0.12 0.14 -0.04 -0.04 1.64 1.83 1h5yA1 LEU 11 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1h5yA1 LEU 11 HD23 0.24 -0.00 -0.27 -0.04 0.89 0.81 1h5yA1 ASP 12 H 0.15 0.28 0.12 -0.55 8.40 8.41 1h5yA1 ASP 12 HA 0.07 0.11 0.77 -0.75 4.63 4.83 1h5yA1 ASP 12 HB2 0.07 0.24 0.25 -0.04 2.71 3.23 1h5yA1 ASP 12 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.68 1h5yA1 ILE 13 H 0.08 0.75 0.38 -0.55 8.25 8.90 1h5yA1 ILE 13 HA 0.07 0.29 0.65 -0.75 4.18 4.44 1h5yA1 ILE 13 HB 0.26 -0.10 0.14 -0.04 1.89 2.16 1h5yA1 ILE 13 HG12 0.25 0.10 -0.07 -0.04 1.49 1.73 1h5yA1 ILE 13 HG13 0.23 0.01 -0.09 -0.04 1.21 1.32 1h5yA1 ILE 13 HG23 0.17 -0.05 -0.14 -0.04 0.93 0.87 1h5yA1 ILE 13 HD13 0.08 0.00 -0.37 -0.04 0.88 0.54 1h5yA1 ASP 14 H 0.04 0.81 0.10 -0.55 8.40 8.81 1h5yA1 ASP 14 HA 0.01 0.03 0.72 -0.75 4.63 4.63 1h5yA1 ASP 14 HB2 0.02 0.02 -0.07 -0.04 2.71 2.64 1h5yA1 ASP 14 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1h5yA1 GLY 15 H 0.04 0.17 -0.34 -0.55 8.43 7.76 1h5yA1 GLY 15 HA2 0.06 0.04 0.25 -0.51 4.01 3.85 1h5yA1 GLY 15 HA3 0.03 -0.01 0.33 -0.51 4.01 3.84 1h5yA1 GLY 16 H 0.02 0.11 0.22 -0.55 8.43 8.23 1h5yA1 GLY 16 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 1h5yA1 GLY 16 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1h5yA1 ALA 17 H 0.01 0.27 -0.03 -0.55 8.40 8.10 1h5yA1 ALA 17 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1h5yA1 ALA 17 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1h5yA1 LYS 18 H 0.02 0.20 -0.73 -0.55 8.42 7.35 1h5yA1 VAL 19 H -0.01 0.59 0.28 -0.55 8.24 8.54 1h5yA1 VAL 19 HA 0.02 0.17 0.62 -0.75 4.13 4.19 1h5yA1 VAL 19 HB -0.09 0.02 -0.01 -0.04 2.12 2.00 1h5yA1 VAL 19 HG13 -0.14 -0.02 -0.10 -0.04 0.97 0.66 1h5yA1 VAL 19 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 1h5yA1 VAL 20 H 0.03 0.57 0.35 -0.55 8.24 8.65 1h5yA1 VAL 20 HA 0.03 0.40 1.04 -0.75 4.13 4.85 1h5yA1 VAL 20 HB 0.05 0.09 -0.16 -0.04 2.12 2.06 1h5yA1 VAL 20 HG13 0.02 0.02 -0.34 -0.04 0.97 0.63 1h5yA1 VAL 20 HG23 0.03 -0.05 -0.21 -0.04 0.95 0.69 1h5yA1 VAL 21 H 0.07 0.62 0.22 -0.55 8.24 8.59 1h5yA1 VAL 21 HA 0.03 -0.01 0.76 -0.75 4.13 4.17 1h5yA1 VAL 21 HB 0.10 0.12 0.20 -0.04 2.12 2.50 1h5yA1 VAL 21 HG13 0.04 -0.07 -0.04 -0.04 0.97 0.86 1h5yA1 VAL 21 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.47 1h5yA1 LYS 22 H 0.04 0.13 -0.06 -0.55 8.42 7.97 1h5yA1 LYS 22 HA 0.04 0.16 0.28 -0.75 4.32 4.05 1h5yA1 LYS 22 HB2 0.02 0.08 -0.02 -0.04 1.87 1.91 1h5yA1 LYS 22 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1h5yA1 LYS 22 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1h5yA1 LYS 22 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.38 1h5yA1 LYS 22 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 1h5yA1 LYS 22 HD3 0.01 0.07 -0.06 -0.04 1.68 1.67 1h5yA1 LYS 22 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1h5yA1 LYS 22 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 1h5yA1 GLY 23 H 0.05 -0.04 -0.35 -0.55 8.43 7.55 1h5yA1 GLY 23 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 1h5yA1 GLY 23 HA3 0.06 0.01 0.27 -0.51 4.01 3.84 1h5yA1 VAL 24 H 0.10 0.41 -0.43 -0.55 8.24 7.77 1h5yA1 VAL 24 HA 0.10 0.11 0.92 -0.75 4.13 4.51 1h5yA1 VAL 24 HB 0.17 0.09 0.06 -0.04 2.12 2.40 1h5yA1 VAL 24 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 1h5yA1 VAL 24 HG23 0.31 -0.00 -0.18 -0.04 0.95 1.04 1h5yA1 ASN 25 H 0.09 0.16 0.11 -0.55 8.53 8.35 1h5yA1 ASN 25 HA 0.06 0.16 0.58 -0.75 4.76 4.81 1h5yA1 ASN 25 HB2 0.06 0.04 0.09 -0.04 2.88 3.02 1h5yA1 ASN 25 HB3 0.09 -0.02 0.05 -0.04 2.79 2.86 1h5yA1 ASN 25 HD21 0.04 0.00 0.00 -0.04 7.03 7.03 1h5yA1 ASN 25 HD22 0.05 0.00 -0.01 -0.04 7.74 7.75 1h5yA1 PHE 26 H 0.22 0.05 -0.07 -0.55 8.34 7.99 1h5yA1 PHE 26 HA 0.02 0.08 0.42 -0.75 4.62 4.39 1h5yA1 PHE 26 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 1h5yA1 PHE 26 HB3 0.02 -0.02 0.13 -0.04 3.06 3.15 1h5yA1 PHE 26 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1h5yA1 PHE 26 HE2 0.01 0.07 -0.04 -0.04 7.38 7.37 1h5yA1 PHE 26 HZ 0.00 0.06 -0.02 -0.04 7.32 7.33 1h5yA1 GLN 27 H -0.31 0.20 0.23 -0.55 8.47 8.04 1h5yA1 GLN 27 HA -0.05 0.09 0.09 -0.75 4.36 3.74 1h5yA1 GLN 27 HB2 -0.12 0.06 0.16 -0.04 2.15 2.21 1h5yA1 GLN 27 HB3 -0.25 -0.03 0.16 -0.04 2.02 1.86 1h5yA1 GLN 27 HG2 -0.08 0.04 -0.17 -0.04 2.40 2.15 1h5yA1 GLN 27 HG3 -0.05 0.00 0.04 -0.04 2.39 2.34 1h5yA1 GLN 27 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.89 1h5yA1 GLN 27 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1h5yA1 GLY 28 H -0.69 0.03 -0.20 -0.55 8.43 7.03 1h5yA1 GLY 28 HA2 -0.05 0.10 0.20 -0.51 4.01 3.75 1h5yA1 GLY 28 HA3 -0.07 0.01 0.24 -0.51 4.01 3.68 1h5yA1 ILE 29 H 0.22 0.31 -0.36 -0.55 8.25 7.86 1h5yA1 ILE 29 HA 0.19 0.24 0.85 -0.75 4.18 4.71 1h5yA1 ILE 29 HB 0.29 -0.07 0.06 -0.04 1.89 2.14 1h5yA1 ILE 29 HG12 0.08 0.05 -0.01 -0.04 1.49 1.57 1h5yA1 ILE 29 HG13 0.26 -0.01 -0.29 -0.04 1.21 1.13 1h5yA1 ILE 29 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.91 1h5yA1 ILE 29 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1h5yA1 ARG 30 H 0.15 0.48 -0.02 -0.55 8.46 8.51 1h5yA1 ARG 30 HA 0.17 -0.06 0.41 -0.75 4.34 4.10 1h5yA1 ARG 30 HB2 0.10 0.01 -0.18 -0.04 1.90 1.79 1h5yA1 ARG 30 HB3 0.05 0.02 -0.04 -0.04 1.80 1.79 1h5yA1 ARG 30 HG2 0.05 -0.06 -0.33 -0.04 1.67 1.28 1h5yA1 ARG 30 HG3 0.07 0.00 -0.02 -0.04 1.67 1.68 1h5yA1 ARG 30 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 1h5yA1 ARG 30 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1h5yA1 GLU 31 H 0.05 0.56 -0.13 -0.55 8.60 8.53 1h5yA1 GLU 31 HA 0.03 0.11 0.59 -0.75 4.29 4.25 1h5yA1 GLU 31 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1h5yA1 GLU 31 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 1h5yA1 GLU 31 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 1h5yA1 GLU 31 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1h5yA1 VAL 32 H 0.01 0.43 0.31 -0.55 8.24 8.44 1h5yA1 VAL 32 HA 0.05 0.25 0.71 -0.75 4.13 4.38 1h5yA1 VAL 32 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1h5yA1 VAL 32 HG13 0.09 0.02 -0.17 -0.04 0.97 0.88 1h5yA1 VAL 32 HG23 -0.14 -0.02 -0.23 -0.04 0.95 0.52 1h5yA1 GLY 33 H -0.03 0.31 0.10 -0.55 8.43 8.26 1h5yA1 GLY 33 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 1h5yA1 GLY 33 HA3 -0.07 0.14 0.66 -0.51 4.01 4.23 1h5yA1 ASP 34 H -0.05 0.17 0.16 -0.55 8.40 8.14 1h5yA1 ASP 34 HA -0.02 0.17 0.67 -0.75 4.63 4.70 1h5yA1 ASP 34 HB2 -0.02 0.12 0.08 -0.04 2.71 2.85 1h5yA1 ASP 34 HB3 -0.03 -0.02 0.18 -0.04 2.70 2.78 1h5yA1 PRO 35 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1h5yA1 PRO 35 HB2 -0.03 0.07 0.06 -0.04 2.28 2.34 1h5yA1 PRO 35 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 1h5yA1 PRO 35 HG2 -0.00 0.08 0.07 -0.04 2.03 2.14 1h5yA1 PRO 35 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 1h5yA1 PRO 35 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 1h5yA1 PRO 35 HD3 -0.01 0.16 0.32 -0.04 3.65 4.07 1h5yA1 VAL 36 H -0.03 0.11 -0.14 -0.55 8.24 7.63 1h5yA1 VAL 36 HA -0.02 0.15 0.30 -0.75 4.13 3.80 1h5yA1 VAL 36 HB -0.03 -0.07 0.06 -0.04 2.12 2.04 1h5yA1 VAL 36 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 1h5yA1 VAL 36 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 1h5yA1 GLU 37 H -0.04 0.03 -0.14 -0.55 8.60 7.90 1h5yA1 GLU 37 HA -0.05 0.10 0.39 -0.75 4.29 3.98 1h5yA1 GLU 37 HB2 -0.05 -0.04 0.13 -0.04 2.09 2.09 1h5yA1 GLU 37 HB3 -0.06 0.05 0.04 -0.04 1.99 1.99 1h5yA1 GLU 37 HG2 -0.03 0.07 0.04 -0.04 2.34 2.37 1h5yA1 GLU 37 HG3 -0.03 -0.08 0.06 -0.04 2.34 2.24 1h5yA1 MET 38 H -0.07 0.55 -0.21 -0.55 8.47 8.19 1h5yA1 MET 38 HA -0.26 0.05 0.42 -0.75 4.52 3.97 1h5yA1 MET 38 HB2 -0.06 0.05 0.00 -0.04 2.15 2.10 1h5yA1 MET 38 HB3 -0.16 -0.04 -0.07 -0.04 2.03 1.71 1h5yA1 MET 38 HG2 -0.19 0.04 -0.04 -0.04 2.63 2.40 1h5yA1 MET 38 HG3 -0.11 0.04 -0.06 -0.04 2.56 2.39 1h5yA1 MET 38 HE3 -0.28 0.00 -0.10 -0.04 2.10 1.68 1h5yA1 ALA 39 H -0.02 0.56 -0.10 -0.55 8.40 8.30 1h5yA1 ALA 39 HA 0.13 -0.03 0.32 -0.75 4.34 4.01 1h5yA1 ALA 39 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1h5yA1 VAL 40 H -0.03 0.61 -0.08 -0.55 8.24 8.19 1h5yA1 VAL 40 HA -0.01 0.07 0.47 -0.75 4.13 3.91 1h5yA1 VAL 40 HB -0.04 0.01 0.14 -0.04 2.12 2.19 1h5yA1 VAL 40 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1h5yA1 VAL 40 HG23 -0.02 0.09 0.05 -0.04 0.95 1.03 1h5yA1 ARG 41 H -0.09 0.56 -0.15 -0.55 8.46 8.23 1h5yA1 ARG 41 HA -0.06 0.00 0.44 -0.75 4.34 3.97 1h5yA1 ARG 41 HB2 -0.13 0.00 0.14 -0.04 1.90 1.88 1h5yA1 ARG 41 HB3 -0.28 0.10 0.21 -0.04 1.80 1.78 1h5yA1 ARG 41 HG2 -0.20 -0.04 -0.20 -0.04 1.67 1.19 1h5yA1 ARG 41 HG3 -0.09 -0.04 0.04 -0.04 1.67 1.54 1h5yA1 ARG 41 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.06 1h5yA1 ARG 41 HD3 -0.25 0.01 -0.01 -0.04 3.22 2.93 1h5yA1 TYR 42 H -0.11 0.72 -0.02 -0.55 8.29 8.33 1h5yA1 TYR 42 HA -0.08 -0.05 0.41 -0.75 4.56 4.09 1h5yA1 TYR 42 HB2 -0.05 0.13 0.14 -0.04 3.06 3.24 1h5yA1 TYR 42 HB3 -0.11 -0.07 0.03 -0.04 2.98 2.79 1h5yA1 TYR 42 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.95 1h5yA1 TYR 42 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.79 1h5yA1 GLU 43 H 0.05 0.71 -0.16 -0.55 8.60 8.66 1h5yA1 GLU 43 HA 0.01 0.05 0.48 -0.75 4.29 4.08 1h5yA1 GLU 43 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 1h5yA1 GLU 43 HB3 0.01 0.12 0.23 -0.04 1.99 2.31 1h5yA1 GLU 43 HG2 0.00 0.03 -0.10 -0.04 2.34 2.23 1h5yA1 GLU 43 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1h5yA1 GLU 44 H -0.00 0.62 -0.01 -0.55 8.60 8.66 1h5yA1 GLU 44 HA -0.00 -0.01 0.38 -0.75 4.29 3.90 1h5yA1 GLU 44 HB2 -0.02 0.13 0.23 -0.04 2.09 2.39 1h5yA1 GLU 44 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 1h5yA1 GLU 44 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 1h5yA1 GLU 44 HG3 -0.01 0.13 0.11 -0.04 2.34 2.52 1h5yA1 GLU 45 H 0.02 0.45 -0.36 -0.55 8.60 8.16 1h5yA1 GLU 45 HA 0.01 0.06 0.53 -0.75 4.29 4.12 1h5yA1 GLU 45 HB2 0.06 0.13 0.19 -0.04 2.09 2.43 1h5yA1 GLU 45 HB3 0.03 -0.31 0.21 -0.04 1.99 1.88 1h5yA1 GLU 45 HG2 0.02 -0.08 0.06 -0.04 2.34 2.30 1h5yA1 GLU 45 HG3 0.00 0.07 -0.02 -0.04 2.34 2.35 1h5yA1 GLY 46 H -0.00 0.69 -0.31 -0.55 8.43 8.26 1h5yA1 GLY 46 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1h5yA1 GLY 46 HA3 -0.03 0.06 0.93 -0.51 4.01 4.46 1h5yA1 ALA 47 H -0.03 0.46 0.10 -0.55 8.40 8.38 1h5yA1 ALA 47 HA -0.13 -0.05 0.41 -0.75 4.34 3.81 1h5yA1 ALA 47 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.27 1h5yA1 ASP 48 H -0.06 0.63 0.49 -0.55 8.40 8.91 1h5yA1 ASP 48 HA -0.02 0.19 0.76 -0.75 4.63 4.81 1h5yA1 ASP 48 HB2 -0.03 -0.08 0.17 -0.04 2.71 2.74 1h5yA1 ASP 48 HB3 -0.01 -0.00 0.15 -0.04 2.70 2.79 1h5yA1 GLU 49 H -0.03 0.28 0.24 -0.55 8.60 8.54 1h5yA1 GLU 49 HA -0.00 0.26 0.47 -0.75 4.29 4.26 1h5yA1 GLU 49 HB2 -0.00 -0.15 -0.19 -0.04 2.09 1.70 1h5yA1 GLU 49 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 1h5yA1 GLU 49 HG2 0.00 0.23 -0.04 -0.04 2.34 2.49 1h5yA1 GLU 49 HG3 -0.01 -0.14 -0.50 -0.04 2.34 1.65 1h5yA1 ILE 50 H 0.00 0.69 0.22 -0.55 8.25 8.62 1h5yA1 ILE 50 HA -0.00 0.20 0.94 -0.75 4.18 4.57 1h5yA1 ILE 50 HB 0.02 0.01 0.06 -0.04 1.89 1.93 1h5yA1 ILE 50 HG12 0.01 0.00 -0.38 -0.04 1.49 1.08 1h5yA1 ILE 50 HG13 0.03 0.02 -0.12 -0.04 1.21 1.09 1h5yA1 ILE 50 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 1h5yA1 ILE 50 HD13 0.07 0.02 -0.03 -0.04 0.88 0.89 1h5yA1 ALA 51 H 0.03 0.56 0.21 -0.55 8.40 8.66 1h5yA1 ALA 51 HA 0.03 0.33 1.02 -0.75 4.34 4.96 1h5yA1 ALA 51 HB3 0.04 -0.04 -0.08 -0.04 1.41 1.28 1h5yA1 ILE 52 H 0.06 0.86 0.37 -0.55 8.25 8.99 1h5yA1 ILE 52 HA 0.11 0.22 0.97 -0.75 4.18 4.72 1h5yA1 ILE 52 HB 0.07 -0.04 0.14 -0.04 1.89 2.02 1h5yA1 ILE 52 HG12 0.03 0.02 -0.19 -0.04 1.49 1.31 1h5yA1 ILE 52 HG13 0.02 0.02 -0.43 -0.04 1.21 0.79 1h5yA1 ILE 52 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 1h5yA1 ILE 52 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.66 1h5yA1 LEU 53 H 0.13 0.62 0.24 -0.55 8.37 8.82 1h5yA1 LEU 53 HA 0.08 0.35 1.06 -0.75 4.35 5.08 1h5yA1 LEU 53 HB2 0.04 -0.06 -0.05 -0.04 1.64 1.52 1h5yA1 LEU 53 HB3 -0.01 -0.02 -0.21 -0.04 1.64 1.36 1h5yA1 LEU 53 HG 0.06 -0.01 -0.45 -0.04 1.64 1.19 1h5yA1 LEU 53 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 1h5yA1 LEU 53 HD23 0.03 0.02 -0.28 -0.04 0.89 0.63 1h5yA1 ASP 54 H -0.44 0.65 0.43 -0.55 8.40 8.50 1h5yA1 ASP 54 HA -0.41 0.15 0.80 -0.75 4.63 4.41 1h5yA1 ASP 54 HB2 -2.83 0.10 0.12 -0.04 2.71 0.06 1h5yA1 ASP 54 HB3 -0.73 0.05 0.17 -0.04 2.70 2.15 1h5yA1 ILE 55 H -0.09 0.58 0.26 -0.55 8.25 8.46 1h5yA1 ILE 55 HA -0.07 0.17 0.97 -0.75 4.18 4.49 1h5yA1 ILE 55 HB -0.02 0.04 0.12 -0.04 1.89 1.99 1h5yA1 ILE 55 HG12 -0.00 0.01 -0.26 -0.04 1.49 1.19 1h5yA1 ILE 55 HG13 -0.02 0.03 -0.24 -0.04 1.21 0.94 1h5yA1 ILE 55 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1h5yA1 ILE 55 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 1h5yA1 THR 56 H -0.11 0.06 -0.15 -0.55 8.28 7.53 1h5yA1 THR 56 HA -0.03 0.22 0.33 -0.75 4.39 4.16 1h5yA1 THR 56 HB -0.02 0.08 0.02 -0.04 4.32 4.35 1h5yA1 THR 56 HG23 -0.02 0.03 0.04 -0.04 1.22 1.22 1h5yA1 ALA 57 H -0.08 0.04 -0.26 -0.55 8.40 7.56 1h5yA1 ALA 57 HA -0.04 -0.07 0.21 -0.75 4.34 3.69 1h5yA1 ALA 57 HB3 -0.02 0.07 0.01 -0.04 1.41 1.42 1h5yA1 ALA 58 H -0.04 -0.02 -0.36 -0.55 8.40 7.43 1h5yA1 ALA 58 HA -0.01 0.32 0.91 -0.75 4.34 4.80 1h5yA1 ALA 58 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1h5yA1 PRO 59 HA -0.00 0.03 0.39 -0.51 4.44 4.35 1h5yA1 PRO 59 HB2 0.00 0.07 0.00 -0.04 2.28 2.31 1h5yA1 PRO 59 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 1h5yA1 PRO 59 HG2 -0.00 0.10 0.05 -0.04 2.03 2.14 1h5yA1 PRO 59 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 1h5yA1 PRO 59 HD2 -0.01 0.19 0.17 -0.04 3.68 4.00 1h5yA1 PRO 59 HD3 -0.01 0.15 -0.17 -0.04 3.65 3.58 1h5yA1 GLU 60 H 0.00 0.09 -0.48 -0.55 8.60 7.66 1h5yA1 GLY 61 H 0.01 0.30 0.02 -0.55 8.43 8.21 1h5yA1 GLY 61 HA2 0.03 0.13 0.36 -0.51 4.01 4.01 1h5yA1 GLY 61 HA3 0.03 0.02 0.34 -0.51 4.01 3.88 1h5yA1 ARG 62 H 0.03 0.30 -0.75 -0.55 8.46 7.48 1h5yA1 ARG 62 HA 0.10 -0.01 0.31 -0.75 4.34 3.99 1h5yA1 ARG 62 HB2 0.04 0.23 0.08 -0.04 1.90 2.20 1h5yA1 ARG 62 HB3 0.06 0.04 -0.06 -0.04 1.80 1.79 1h5yA1 ARG 62 HG2 0.02 -0.09 -0.02 -0.04 1.67 1.54 1h5yA1 ARG 62 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 1h5yA1 ARG 62 HD2 0.04 0.02 0.03 -0.04 3.22 3.26 1h5yA1 ARG 62 HD3 0.10 -0.00 -0.00 -0.04 3.22 3.28 1h5yA1 ALA 63 H 0.04 0.28 -0.14 -0.55 8.40 8.03 1h5yA1 ALA 63 HA 0.03 0.08 0.33 -0.75 4.34 4.02 1h5yA1 ALA 63 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1h5yA1 THR 64 H 0.05 0.19 -0.38 -0.55 8.28 7.60 1h5yA1 THR 64 HA 0.02 0.09 0.44 -0.75 4.39 4.19 1h5yA1 THR 64 HB 0.06 0.11 0.13 -0.04 4.32 4.58 1h5yA1 THR 64 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1h5yA1 PHE 65 H 0.18 0.42 0.01 -0.55 8.34 8.40 1h5yA1 PHE 65 HA -0.01 0.01 0.50 -0.75 4.62 4.37 1h5yA1 PHE 65 HB2 -0.01 -0.11 0.09 -0.04 3.15 3.09 1h5yA1 PHE 65 HB3 -0.01 0.09 0.16 -0.04 3.06 3.27 1h5yA1 PHE 65 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 1h5yA1 PHE 65 HE2 -0.02 0.02 -0.20 -0.04 7.38 7.14 1h5yA1 PHE 65 HZ -0.02 0.15 -0.07 -0.04 7.32 7.33 1h5yA1 ILE 66 H 0.08 0.76 -0.07 -0.55 8.25 8.48 1h5yA1 ILE 66 HA -0.22 -0.01 0.31 -0.75 4.18 3.51 1h5yA1 ILE 66 HB 0.01 0.08 0.09 -0.04 1.89 2.02 1h5yA1 ILE 66 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 1h5yA1 ILE 66 HG13 0.13 -0.04 0.00 -0.04 1.21 1.26 1h5yA1 ILE 66 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 1h5yA1 ILE 66 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1h5yA1 ASP 67 H -0.04 0.40 -0.25 -0.55 8.40 7.96 1h5yA1 ASP 67 HA -0.05 0.07 0.51 -0.75 4.63 4.40 1h5yA1 ASP 67 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 1h5yA1 ASP 67 HB3 -0.03 0.04 0.16 -0.04 2.70 2.83 1h5yA1 SER 68 H -0.11 0.48 -0.11 -0.55 8.46 8.18 1h5yA1 SER 68 HA -0.08 -0.02 0.41 -0.75 4.49 4.06 1h5yA1 SER 68 HB2 -0.17 0.11 0.18 -0.04 3.95 4.03 1h5yA1 SER 68 HB3 -0.09 -0.10 0.02 -0.04 3.93 3.73 1h5yA1 VAL 69 H -0.38 0.49 -0.14 -0.55 8.24 7.66 1h5yA1 VAL 69 HA -0.20 -0.03 0.34 -0.75 4.13 3.47 1h5yA1 VAL 69 HB -0.27 0.14 0.11 -0.04 2.12 2.07 1h5yA1 VAL 69 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.59 1h5yA1 VAL 69 HG23 -0.75 0.01 -0.04 -0.04 0.95 0.13 1h5yA1 LYS 70 H -0.12 0.49 -0.12 -0.55 8.42 8.12 1h5yA1 LYS 70 HA -0.05 0.39 0.53 -0.75 4.32 4.43 1h5yA1 LYS 70 HB2 -0.05 -0.02 0.21 -0.04 1.87 1.98 1h5yA1 LYS 70 HB3 -0.05 0.05 0.25 -0.04 1.79 2.00 1h5yA1 LYS 70 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.19 1h5yA1 LYS 70 HG3 -0.02 0.08 0.10 -0.04 1.46 1.57 1h5yA1 LYS 70 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1h5yA1 LYS 70 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1h5yA1 LYS 70 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1h5yA1 LYS 70 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1h5yA1 ARG 71 H -0.06 0.50 -0.11 -0.55 8.46 8.22 1h5yA1 ARG 71 HA -0.03 0.06 0.35 -0.75 4.34 3.96 1h5yA1 ARG 71 HB2 -0.04 -0.00 0.12 -0.04 1.90 1.93 1h5yA1 ARG 71 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.71 1h5yA1 ARG 71 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 1h5yA1 ARG 71 HG3 -0.04 0.18 0.07 -0.04 1.67 1.84 1h5yA1 ARG 71 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 1h5yA1 ARG 71 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1h5yA1 VAL 72 H -0.06 0.60 -0.13 -0.55 8.24 8.09 1h5yA1 VAL 72 HA -0.03 -0.03 0.52 -0.75 4.13 3.83 1h5yA1 VAL 72 HB -0.06 0.09 0.08 -0.04 2.12 2.19 1h5yA1 VAL 72 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1h5yA1 VAL 72 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.72 1h5yA1 ALA 73 H -0.05 0.70 -0.04 -0.55 8.40 8.46 1h5yA1 ALA 73 HA -0.02 0.01 0.36 -0.75 4.34 3.94 1h5yA1 ALA 73 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1h5yA1 GLU 74 H -0.02 0.50 -0.20 -0.55 8.60 8.33 1h5yA1 GLU 74 HA -0.01 0.04 0.50 -0.75 4.29 4.07 1h5yA1 GLU 74 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 1h5yA1 GLU 74 HB3 -0.01 -0.10 -0.01 -0.04 1.99 1.82 1h5yA1 GLU 74 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 1h5yA1 GLU 74 HG3 -0.01 0.16 0.07 -0.04 2.34 2.51 1h5yA1 ALA 75 H -0.02 0.32 -0.29 -0.55 8.40 7.86 1h5yA1 ALA 75 HA -0.01 0.10 0.68 -0.75 4.34 4.36 1h5yA1 ALA 75 HB3 -0.02 -0.06 0.13 -0.04 1.41 1.42 1h5yA1 VAL 76 H -0.01 0.50 -0.16 -0.55 8.24 8.02 1h5yA1 VAL 76 HA -0.00 0.12 0.98 -0.75 4.13 4.48 1h5yA1 VAL 76 HB 0.00 -0.17 0.04 -0.04 2.12 1.95 1h5yA1 VAL 76 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.63 1h5yA1 VAL 76 HG23 0.00 0.09 -0.23 -0.04 0.95 0.77 1h5yA1 SER 77 H 0.00 0.02 0.15 -0.55 8.46 8.09 1h5yA1 SER 77 HA 0.00 0.28 0.82 -0.75 4.49 4.83 1h5yA1 SER 77 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 1h5yA1 SER 77 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1h5yA1 ILE 78 H 0.00 -0.07 0.01 -0.55 8.25 7.64 1h5yA1 ILE 78 HA 0.00 0.13 0.61 -0.75 4.18 4.17 1h5yA1 ILE 78 HB -0.00 0.23 -0.09 -0.04 1.89 1.99 1h5yA1 ILE 78 HG12 0.00 -0.15 -0.02 -0.04 1.49 1.29 1h5yA1 ILE 78 HG13 0.00 0.03 -0.28 -0.04 1.21 0.93 1h5yA1 ILE 78 HG23 -0.00 0.02 0.01 -0.04 0.93 0.91 1h5yA1 ILE 78 HD13 0.00 0.00 -0.38 -0.04 0.88 0.46 1h5yA1 PRO 79 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1h5yA1 PRO 79 HB2 0.01 -0.10 -0.03 -0.04 2.28 2.12 1h5yA1 PRO 79 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1h5yA1 PRO 79 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1h5yA1 PRO 79 HG3 0.01 0.06 0.11 -0.04 2.03 2.18 1h5yA1 PRO 79 HD2 0.00 0.37 0.37 -0.04 3.68 4.38 1h5yA1 PRO 79 HD3 0.01 0.14 0.30 -0.04 3.65 4.06 1h5yA1 VAL 80 H 0.01 0.17 0.22 -0.55 8.24 8.10 1h5yA1 VAL 80 HA 0.00 0.25 1.01 -0.75 4.13 4.63 1h5yA1 VAL 80 HB -0.01 0.01 0.20 -0.04 2.12 2.27 1h5yA1 VAL 80 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.69 1h5yA1 VAL 80 HG23 -0.01 0.05 -0.19 -0.04 0.95 0.77 1h5yA1 LEU 81 H 0.01 0.73 0.30 -0.55 8.37 8.86 1h5yA1 LEU 81 HA -0.01 0.22 0.85 -0.75 4.35 4.64 1h5yA1 LEU 81 HB2 0.01 0.06 -0.15 -0.04 1.64 1.52 1h5yA1 LEU 81 HB3 0.01 -0.06 0.01 -0.04 1.64 1.57 1h5yA1 LEU 81 HG 0.01 0.06 -0.24 -0.04 1.64 1.42 1h5yA1 LEU 81 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.65 1h5yA1 LEU 81 HD23 0.01 -0.02 -0.46 -0.04 0.89 0.39 1h5yA1 VAL 82 H -0.06 0.68 0.35 -0.55 8.24 8.66 1h5yA1 VAL 82 HA 0.06 0.34 1.19 -0.75 4.13 4.97 1h5yA1 VAL 82 HB -0.11 0.03 0.14 -0.04 2.12 2.15 1h5yA1 VAL 82 HG13 0.11 -0.02 -0.02 -0.04 0.97 1.00 1h5yA1 VAL 82 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 1h5yA1 GLY 83 H 0.12 0.59 0.45 -0.55 8.43 9.05 1h5yA1 GLY 83 HA2 -0.00 0.16 0.48 -0.51 4.01 4.14 1h5yA1 GLY 83 HA3 0.01 -0.04 0.45 -0.51 4.01 3.92 1h5yA1 GLY 84 H -0.03 0.09 0.09 -0.55 8.43 8.04 1h5yA1 GLY 84 HA2 -0.07 -0.08 0.46 -0.51 4.01 3.81 1h5yA1 GLY 84 HA3 -0.17 0.22 0.90 -0.51 4.01 4.45 1h5yA1 GLY 85 H -0.06 0.07 0.17 -0.55 8.43 8.06 1h5yA1 GLY 85 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1h5yA1 GLY 85 HA3 -0.08 0.06 0.28 -0.51 4.01 3.76 1h5yA1 VAL 86 H -0.02 -0.04 -0.20 -0.55 8.24 7.42 1h5yA1 VAL 86 HA -0.00 0.19 0.75 -0.75 4.13 4.31 1h5yA1 VAL 86 HB 0.00 -0.11 0.21 -0.04 2.12 2.18 1h5yA1 VAL 86 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 1h5yA1 VAL 86 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 1h5yA1 ARG 87 H 0.01 0.25 0.15 -0.55 8.46 8.32 1h5yA1 ARG 87 HA 0.02 0.06 0.42 -0.75 4.34 4.07 1h5yA1 ARG 87 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 1h5yA1 ARG 87 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1h5yA1 ARG 87 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 1h5yA1 ARG 87 HG3 0.00 0.10 -0.07 -0.04 1.67 1.66 1h5yA1 ARG 87 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1h5yA1 ARG 87 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1h5yA1 SER 88 H 0.03 0.13 -0.06 -0.55 8.46 8.01 1h5yA1 SER 88 HA 0.05 0.24 0.66 -0.75 4.49 4.68 1h5yA1 SER 88 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1h5yA1 SER 88 HB3 0.03 0.23 -0.36 -0.04 3.93 3.79 1h5yA1 LEU 89 H 0.06 0.26 0.14 -0.55 8.37 8.29 1h5yA1 LEU 89 HA 0.12 0.13 0.42 -0.75 4.35 4.27 1h5yA1 LEU 89 HB2 0.09 0.05 0.12 -0.04 1.64 1.86 1h5yA1 LEU 89 HB3 0.08 -0.02 0.11 -0.04 1.64 1.77 1h5yA1 LEU 89 HG 0.15 -0.01 -0.22 -0.04 1.64 1.52 1h5yA1 LEU 89 HD13 0.20 0.02 -0.05 -0.04 0.93 1.06 1h5yA1 LEU 89 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 1h5yA1 GLU 90 H 0.06 0.07 -0.20 -0.55 8.60 7.99 1h5yA1 GLU 90 HA 0.10 0.19 0.44 -0.75 4.29 4.26 1h5yA1 GLU 90 HB2 0.05 -0.05 0.04 -0.04 2.09 2.08 1h5yA1 GLU 90 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 1h5yA1 GLU 90 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.27 1h5yA1 GLU 90 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1h5yA1 ASP 91 H 0.05 0.02 -0.24 -0.55 8.40 7.68 1h5yA1 ASP 91 HA 0.03 0.12 0.46 -0.75 4.63 4.49 1h5yA1 ASP 91 HB2 0.03 -0.07 0.19 -0.04 2.71 2.81 1h5yA1 ASP 91 HB3 0.02 0.08 0.02 -0.04 2.70 2.77 1h5yA1 ALA 92 H 0.04 0.43 -0.15 -0.55 8.40 8.17 1h5yA1 ALA 92 HA -0.12 0.01 0.37 -0.75 4.34 3.85 1h5yA1 ALA 92 HB3 0.03 0.04 0.02 -0.04 1.41 1.47 1h5yA1 THR 93 H 0.12 0.43 -0.24 -0.55 8.28 8.04 1h5yA1 THR 93 HA 0.21 0.08 0.36 -0.75 4.39 4.29 1h5yA1 THR 93 HB 0.15 0.04 0.17 -0.04 4.32 4.63 1h5yA1 THR 93 HG23 0.26 0.00 -0.05 -0.04 1.22 1.38 1h5yA1 THR 94 H 0.05 0.45 -0.23 -0.55 8.28 8.00 1h5yA1 THR 94 HA 0.05 0.05 0.46 -0.75 4.39 4.19 1h5yA1 THR 94 HB 0.02 0.10 0.17 -0.04 4.32 4.58 1h5yA1 THR 94 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1h5yA1 LEU 95 H -0.06 0.41 -0.18 -0.55 8.37 8.00 1h5yA1 LEU 95 HA -0.07 0.01 0.46 -0.75 4.35 3.99 1h5yA1 LEU 95 HB2 -0.28 0.12 0.12 -0.04 1.64 1.56 1h5yA1 LEU 95 HB3 -0.18 -0.03 0.00 -0.04 1.64 1.39 1h5yA1 LEU 95 HG -0.02 0.11 0.04 -0.04 1.64 1.73 1h5yA1 LEU 95 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1h5yA1 LEU 95 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1h5yA1 PHE 96 H -0.14 0.53 -0.11 -0.55 8.34 8.06 1h5yA1 PHE 96 HA -0.13 0.17 0.46 -0.75 4.62 4.38 1h5yA1 PHE 96 HB2 -0.37 0.02 0.15 -0.04 3.15 2.91 1h5yA1 PHE 96 HB3 -0.17 0.03 0.00 -0.04 3.06 2.88 1h5yA1 PHE 96 HD2 -0.77 0.10 -0.15 -0.04 7.28 6.41 1h5yA1 PHE 96 HE2 -0.30 0.03 -0.25 -0.04 7.38 6.82 1h5yA1 PHE 96 HZ -0.11 0.23 -0.02 -0.04 7.32 7.37 1h5yA1 ARG 97 H 0.09 0.46 -0.20 -0.55 8.46 8.25 1h5yA1 ARG 97 HA 0.09 0.04 0.34 -0.75 4.34 4.06 1h5yA1 ALA 98 H 0.00 0.38 -0.21 -0.55 8.40 8.02 1h5yA1 ALA 98 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1h5yA1 ALA 98 HB3 -0.05 -0.05 0.10 -0.04 1.41 1.38 1h5yA1 GLY 99 H 0.02 0.41 -0.53 -0.55 8.43 7.78 1h5yA1 GLY 99 HA2 0.03 0.05 0.22 -0.51 4.01 3.79 1h5yA1 GLY 99 HA3 -0.01 0.14 0.88 -0.51 4.01 4.51 1h5yA1 ALA 100 H -0.05 0.37 0.05 -0.55 8.40 8.23 1h5yA1 ALA 100 HA -0.04 -0.02 0.51 -0.75 4.34 4.04 1h5yA1 ALA 100 HB3 -0.22 -0.02 -0.11 -0.04 1.41 1.02 1h5yA1 ASP 101 H 0.02 0.41 0.44 -0.55 8.40 8.72 1h5yA1 ASP 101 HA 0.13 0.18 0.81 -0.75 4.63 4.99 1h5yA1 ASP 101 HB2 0.04 -0.10 0.14 -0.04 2.71 2.75 1h5yA1 ASP 101 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 1h5yA1 LYS 102 H 0.01 0.38 0.30 -0.55 8.42 8.55 1h5yA1 LYS 102 HA 0.21 0.35 0.83 -0.75 4.32 4.96 1h5yA1 LYS 102 HB2 0.02 -0.20 -0.06 -0.04 1.87 1.58 1h5yA1 LYS 102 HB3 0.05 -0.01 -0.15 -0.04 1.79 1.64 1h5yA1 LYS 102 HG2 0.09 0.25 -0.04 -0.04 1.46 1.71 1h5yA1 LYS 102 HG3 0.05 -0.13 -0.41 -0.04 1.46 0.94 1h5yA1 LYS 102 HD2 0.03 -0.07 -0.20 -0.04 1.69 1.41 1h5yA1 LYS 102 HD3 0.04 0.19 -0.07 -0.04 1.68 1.79 1h5yA1 LYS 102 HE2 0.02 -0.02 -0.21 -0.04 2.99 2.74 1h5yA1 LYS 102 HE3 0.02 -0.14 -0.22 -0.04 2.99 2.61 1h5yA1 VAL 103 H -0.00 0.73 0.31 -0.55 8.24 8.73 1h5yA1 VAL 103 HA -0.22 0.27 1.15 -0.75 4.13 4.58 1h5yA1 VAL 103 HB -0.61 0.05 0.08 -0.04 2.12 1.61 1h5yA1 VAL 103 HG13 -0.20 -0.05 -0.12 -0.04 0.97 0.55 1h5yA1 VAL 103 HG23 -1.11 0.02 -0.19 -0.04 0.95 -0.37 1h5yA1 SER 104 H -0.06 0.61 0.41 -0.55 8.46 8.87 1h5yA1 SER 104 HA 0.01 0.38 0.89 -0.75 4.49 5.02 1h5yA1 SER 104 HB2 0.00 0.06 -0.19 -0.04 3.95 3.78 1h5yA1 SER 104 HB3 0.00 -0.16 0.04 -0.04 3.93 3.76 1h5yA1 VAL 105 H 0.03 0.69 0.41 -0.55 8.24 8.82 1h5yA1 VAL 105 HA 0.03 0.07 0.99 -0.75 4.13 4.47 1h5yA1 VAL 105 HB 0.08 -0.20 0.00 -0.04 2.12 1.96 1h5yA1 VAL 105 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 1h5yA1 VAL 105 HG23 0.07 0.07 0.00 -0.04 0.95 1.05 1h5yA1 ASN 106 H 0.06 -0.03 0.11 -0.55 8.53 8.13 1h5yA1 ASN 106 HA 0.16 0.43 0.89 -0.75 4.76 5.49 1h5yA1 ASN 106 HB2 0.07 0.07 -0.16 -0.04 2.88 2.82 1h5yA1 ASN 106 HB3 0.05 -0.27 0.22 -0.04 2.79 2.75 1h5yA1 ASN 106 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 1h5yA1 ASN 106 HD22 0.06 -0.05 -0.06 -0.04 7.74 7.64 1h5yA1 THR 107 H 0.04 0.10 0.24 -0.55 8.28 8.11 1h5yA1 THR 107 HA 0.02 0.13 0.45 -0.75 4.39 4.23 1h5yA1 THR 107 HB 0.02 0.02 0.17 -0.04 4.32 4.48 1h5yA1 THR 107 HG23 -0.00 0.06 0.00 -0.04 1.22 1.24 1h5yA1 ALA 108 H 0.05 -0.03 -0.14 -0.55 8.40 7.73 1h5yA1 ALA 108 HA 0.04 0.15 0.42 -0.75 4.34 4.19 1h5yA1 ALA 108 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 1h5yA1 ALA 109 H 0.12 -0.04 -0.36 -0.55 8.40 7.57 1h5yA1 ALA 109 HA 0.17 0.18 0.37 -0.75 4.34 4.31 1h5yA1 ALA 109 HB3 0.27 0.03 -0.08 -0.04 1.41 1.59 1h5yA1 VAL 110 H 0.14 0.40 -0.12 -0.55 8.24 8.11 1h5yA1 VAL 110 HA -0.42 0.06 0.42 -0.75 4.13 3.43 1h5yA1 VAL 110 HB -0.12 -0.00 0.09 -0.04 2.12 2.05 1h5yA1 VAL 110 HG13 -0.36 0.00 -0.12 -0.04 0.97 0.46 1h5yA1 VAL 110 HG23 -0.47 0.00 -0.05 -0.04 0.95 0.39 1h5yA1 ARG 111 H 0.01 0.28 -0.35 -0.55 8.46 7.84 1h5yA1 ARG 111 HA -0.04 0.05 0.41 -0.75 4.34 4.01 1h5yA1 ARG 111 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 1h5yA1 ARG 111 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 1h5yA1 ARG 111 HG2 0.01 0.02 -0.16 -0.04 1.67 1.50 1h5yA1 ARG 111 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.69 1h5yA1 ARG 111 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 1h5yA1 ARG 111 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1h5yA1 ASN 112 H 0.07 0.41 -0.30 -0.55 8.53 8.16 1h5yA1 ASN 112 HA 0.06 0.17 0.78 -0.75 4.76 5.01 1h5yA1 ASN 112 HB2 0.04 0.06 -0.15 -0.04 2.88 2.79 1h5yA1 ASN 112 HB3 0.06 0.02 0.18 -0.04 2.79 3.01 1h5yA1 ASN 112 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 1h5yA1 ASN 112 HD22 0.05 -0.01 0.04 -0.04 7.74 7.77 1h5yA1 PRO 113 HA 0.27 0.09 0.44 -0.51 4.44 4.74 1h5yA1 PRO 113 HB2 0.16 -0.00 0.06 -0.04 2.28 2.46 1h5yA1 PRO 113 HB3 0.34 0.01 0.07 -0.04 2.02 2.40 1h5yA1 PRO 113 HG2 0.19 0.02 0.05 -0.04 2.03 2.25 1h5yA1 PRO 113 HG3 0.33 0.13 0.05 -0.04 2.03 2.51 1h5yA1 PRO 113 HD2 0.09 0.04 0.15 -0.04 3.68 3.92 1h5yA1 PRO 113 HD3 0.08 0.32 -0.31 -0.04 3.65 3.70 1h5yA1 GLN 114 H 0.08 0.15 -0.26 -0.55 8.47 7.90 1h5yA1 GLN 114 HA 0.05 0.11 0.32 -0.75 4.36 4.08 1h5yA1 GLN 114 HB2 0.05 -0.01 -0.01 -0.04 2.15 2.13 1h5yA1 GLN 114 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 1h5yA1 GLN 114 HG2 0.04 0.04 0.04 -0.04 2.40 2.47 1h5yA1 GLN 114 HG3 0.04 0.01 0.03 -0.04 2.39 2.44 1h5yA1 GLN 114 HE21 0.02 0.02 -0.01 -0.04 6.97 6.97 1h5yA1 GLN 114 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 1h5yA1 LEU 115 H 0.07 0.46 -0.30 -0.55 8.37 8.06 1h5yA1 LEU 115 HA 0.07 -0.01 0.49 -0.75 4.35 4.14 1h5yA1 LEU 115 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 1h5yA1 LEU 115 HB3 0.09 0.19 0.03 -0.04 1.64 1.91 1h5yA1 LEU 115 HG 0.08 0.04 -0.38 -0.04 1.64 1.34 1h5yA1 LEU 115 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 1h5yA1 LEU 115 HD23 0.07 -0.02 -0.28 -0.04 0.89 0.62 1h5yA1 VAL 116 H 0.07 0.56 -0.24 -0.55 8.24 8.08 1h5yA1 VAL 116 HA 0.06 -0.01 0.35 -0.75 4.13 3.77 1h5yA1 VAL 116 HB -0.00 0.17 0.10 -0.04 2.12 2.35 1h5yA1 VAL 116 HG13 -0.04 0.04 -0.29 -0.04 0.97 0.64 1h5yA1 VAL 116 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.90 1h5yA1 ALA 117 H 0.03 0.16 -0.13 -0.55 8.40 7.92 1h5yA1 ALA 117 HA 0.01 0.30 0.53 -0.75 4.34 4.43 1h5yA1 ALA 117 HB3 0.01 0.01 0.17 -0.04 1.41 1.56 1h5yA1 LEU 118 H 0.05 0.37 -0.21 -0.55 8.37 8.02 1h5yA1 LEU 118 HA 0.02 0.06 0.38 -0.75 4.35 4.06 1h5yA1 LEU 118 HB2 0.06 0.05 0.15 -0.04 1.64 1.86 1h5yA1 LEU 118 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 1h5yA1 LEU 118 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1h5yA1 LEU 118 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1h5yA1 LEU 118 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1h5yA1 LEU 119 H 0.10 0.54 -0.16 -0.55 8.37 8.30 1h5yA1 LEU 119 HA 0.29 -0.01 0.48 -0.75 4.35 4.36 1h5yA1 LEU 119 HB2 0.13 0.14 0.11 -0.04 1.64 1.98 1h5yA1 LEU 119 HB3 0.24 0.02 -0.06 -0.04 1.64 1.80 1h5yA1 LEU 119 HG 0.14 0.11 0.03 -0.04 1.64 1.89 1h5yA1 LEU 119 HD13 0.10 -0.04 -0.14 -0.04 0.93 0.82 1h5yA1 LEU 119 HD23 0.27 -0.02 -0.05 -0.04 0.89 1.06 1h5yA1 ALA 120 H 0.07 0.59 -0.21 -0.55 8.40 8.29 1h5yA1 ALA 120 HA 0.06 0.05 -0.04 -0.75 4.34 3.66 1h5yA1 ALA 120 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1h5yA1 ARG 121 H 0.01 0.53 -0.20 -0.55 8.46 8.25 1h5yA1 ARG 121 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1h5yA1 ARG 121 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 1h5yA1 ARG 121 HB3 -0.02 0.01 0.19 -0.04 1.80 1.93 1h5yA1 ARG 121 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 1h5yA1 ARG 121 HG3 -0.07 0.00 -0.25 -0.04 1.67 1.31 1h5yA1 ARG 121 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.10 1h5yA1 ARG 121 HD3 -0.04 0.02 0.07 -0.04 3.22 3.23 1h5yA1 GLU 122 H -0.09 0.54 -0.10 -0.55 8.60 8.41 1h5yA1 GLU 122 HA -0.27 0.07 0.46 -0.75 4.29 3.78 1h5yA1 GLU 122 HB2 -0.26 0.11 0.15 -0.04 2.09 2.05 1h5yA1 GLU 122 HB3 -1.35 -0.00 -0.10 -0.04 1.99 0.50 1h5yA1 GLU 122 HG2 -0.23 -0.02 0.02 -0.04 2.34 2.07 1h5yA1 GLU 122 HG3 -0.22 -0.09 0.00 -0.04 2.34 1.99 1h5yA1 PHE 123 H -0.04 0.58 -0.04 -0.55 8.34 8.28 1h5yA1 PHE 123 HA -0.24 0.19 0.97 -0.75 4.62 4.79 1h5yA1 PHE 123 HB2 -0.28 0.06 -0.03 -0.04 3.15 2.86 1h5yA1 PHE 123 HB3 -0.82 0.01 0.07 -0.04 3.06 2.28 1h5yA1 PHE 123 HD2 -0.32 0.06 -0.00 -0.04 7.28 6.97 1h5yA1 PHE 123 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.23 1h5yA1 PHE 123 HZ 0.08 -0.09 -0.03 -0.04 7.32 7.24 1h5yA1 GLY 124 H -0.01 0.32 -0.10 -0.55 8.43 8.10 1h5yA1 GLY 124 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 1h5yA1 GLY 124 HA3 0.00 0.11 0.74 -0.51 4.01 4.36 1h5yA1 SER 125 H 0.01 0.19 0.21 -0.55 8.46 8.32 1h5yA1 SER 125 HA 0.03 0.19 0.51 -0.75 4.49 4.47 1h5yA1 SER 125 HB2 0.00 -0.06 0.22 -0.04 3.95 4.07 1h5yA1 SER 125 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 1h5yA1 GLN 126 H 0.02 0.00 -0.14 -0.55 8.47 7.81 1h5yA1 GLN 126 HA 0.02 0.07 0.39 -0.75 4.36 4.09 1h5yA1 GLN 126 HB2 0.03 0.08 -0.08 -0.04 2.15 2.13 1h5yA1 GLN 126 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1h5yA1 GLN 126 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1h5yA1 GLN 126 HG3 0.02 0.00 0.05 -0.04 2.39 2.41 1h5yA1 GLN 126 HE21 0.00 0.07 0.03 -0.04 6.97 7.04 1h5yA1 GLN 126 HE22 0.00 -0.06 0.02 -0.04 7.69 7.62 1h5yA1 SER 127 H 0.07 0.46 -0.58 -0.55 8.46 7.86 1h5yA1 SER 127 HA 0.13 0.16 0.82 -0.75 4.49 4.84 1h5yA1 SER 127 HB2 0.09 0.09 -0.11 -0.04 3.95 3.98 1h5yA1 SER 127 HB3 0.29 -0.06 0.15 -0.04 3.93 4.26 1h5yA1 THR 128 H 0.09 0.49 -0.26 -0.55 8.28 8.05 1h5yA1 THR 128 HA 0.14 0.12 0.89 -0.75 4.39 4.79 1h5yA1 THR 128 HB 0.06 0.09 0.26 -0.04 4.32 4.69 1h5yA1 THR 128 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.08 1h5yA1 VAL 129 H 0.05 0.63 0.31 -0.55 8.24 8.67 1h5yA1 VAL 129 HA 0.01 0.32 0.94 -0.75 4.13 4.65 1h5yA1 VAL 129 HB 0.01 -0.06 -0.22 -0.04 2.12 1.80 1h5yA1 VAL 129 HG13 0.01 -0.04 -0.41 -0.04 0.97 0.49 1h5yA1 VAL 129 HG23 0.02 0.02 -0.37 -0.04 0.95 0.58 1h5yA1 VAL 130 H -0.02 0.63 0.31 -0.55 8.24 8.62 1h5yA1 VAL 130 HA 0.03 0.18 1.07 -0.75 4.13 4.66 1h5yA1 VAL 130 HB -0.10 0.03 0.11 -0.04 2.12 2.12 1h5yA1 VAL 130 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 1h5yA1 VAL 130 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 1h5yA1 ALA 131 H 0.06 0.43 0.17 -0.55 8.40 8.51 1h5yA1 ALA 131 HA 0.05 0.27 0.93 -0.75 4.34 4.84 1h5yA1 ALA 131 HB3 0.05 -0.05 -0.05 -0.04 1.41 1.33 1h5yA1 ILE 132 H 0.08 0.74 0.24 -0.55 8.25 8.76 1h5yA1 ILE 132 HA 0.22 0.09 0.79 -0.75 4.18 4.52 1h5yA1 ILE 132 HB 0.11 0.01 0.06 -0.04 1.89 2.02 1h5yA1 ILE 132 HG12 0.37 0.01 -0.23 -0.04 1.49 1.61 1h5yA1 ILE 132 HG13 0.08 0.04 -0.46 -0.04 1.21 0.83 1h5yA1 ILE 132 HG23 0.24 -0.01 -0.24 -0.04 0.93 0.88 1h5yA1 ILE 132 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1h5yA1 ASP 133 H 0.13 0.23 0.14 -0.55 8.40 8.36 1h5yA1 ASP 133 HA 0.08 0.21 0.82 -0.75 4.63 4.99 1h5yA1 ASP 133 HB2 0.10 0.17 0.23 -0.04 2.71 3.17 1h5yA1 ASP 133 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 1h5yA1 ALA 134 H 0.09 0.63 0.42 -0.55 8.40 9.00 1h5yA1 ALA 134 HA 0.20 0.35 1.03 -0.75 4.34 5.18 1h5yA1 ALA 134 HB3 0.20 -0.03 -0.22 -0.04 1.41 1.32 1h5yA1 LYS 135 H 0.19 0.61 0.32 -0.55 8.42 8.98 1h5yA1 LYS 135 HA 0.19 -0.01 0.74 -0.75 4.32 4.48 1h5yA1 LYS 135 HB2 -0.04 0.01 0.15 -0.04 1.87 1.95 1h5yA1 LYS 135 HB3 -0.17 -0.03 -0.19 -0.04 1.79 1.37 1h5yA1 LYS 135 HG2 -0.54 0.00 -0.05 -0.04 1.46 0.83 1h5yA1 LYS 135 HG3 -0.07 0.06 -0.32 -0.04 1.46 1.09 1h5yA1 LYS 135 HD2 -0.18 0.05 -0.06 -0.04 1.69 1.46 1h5yA1 LYS 135 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.46 1h5yA1 LYS 135 HE2 -0.44 -0.06 -0.07 -0.04 2.99 2.38 1h5yA1 LYS 135 HE3 -1.33 0.00 -0.08 -0.04 2.99 1.54 1h5yA1 TRP 136 H 0.27 0.13 0.17 -0.55 7.97 8.00 1h5yA1 TRP 136 HA -0.38 0.08 0.54 -0.75 4.62 4.12 1h5yA1 TRP 136 HB2 -0.36 -0.02 0.08 -0.04 3.23 2.88 1h5yA1 TRP 136 HB3 -0.14 0.07 0.14 -0.04 3.23 3.26 1h5yA1 TRP 136 HD1 -0.11 0.09 -0.12 -0.04 7.22 7.04 1h5yA1 TRP 136 HE1 -0.09 0.17 -0.07 -0.04 10.20 10.17 1h5yA1 TRP 136 HE3 -1.61 -0.07 -0.28 -0.04 7.59 5.59 1h5yA1 TRP 136 HZ2 -0.07 0.20 -0.23 -0.04 7.44 7.29 1h5yA1 TRP 136 HZ3 -0.19 -0.03 -0.15 -0.04 7.13 6.73 1h5yA1 TRP 136 HH2 -0.03 0.16 -0.20 -0.04 7.19 7.08 1h5yA1 ASN 137 H -0.97 0.39 0.35 -0.55 8.53 7.75 1h5yA1 ASN 137 HA -0.25 0.28 0.91 -0.75 4.76 4.94 1h5yA1 ASN 137 HB2 -0.29 0.06 0.19 -0.04 2.88 2.80 1h5yA1 ASN 137 HB3 -0.30 0.02 0.06 -0.04 2.79 2.54 1h5yA1 ASN 137 HD21 -1.84 -0.01 -0.06 -0.04 7.03 5.08 1h5yA1 ASN 137 HD22 -0.62 0.01 -0.01 -0.04 7.74 7.08 1h5yA1 GLY 138 H -1.83 0.01 -0.09 -0.55 8.43 5.98 1h5yA1 GLY 138 HA2 -0.14 0.05 0.27 -0.51 4.01 3.69 1h5yA1 GLY 138 HA3 -0.26 0.26 0.72 -0.51 4.01 4.21 1h5yA1 GLU 139 H -0.96 -0.11 -0.14 -0.55 8.60 6.85 1h5yA1 GLU 139 HA -0.21 0.30 0.98 -0.75 4.29 4.61 1h5yA1 GLU 139 HB2 -0.26 -0.07 -0.01 -0.04 2.09 1.70 1h5yA1 GLU 139 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1h5yA1 GLU 139 HG2 -0.06 0.06 -0.06 -0.04 2.34 2.25 1h5yA1 GLU 139 HG3 -0.17 0.00 -0.22 -0.04 2.34 1.91 1h5yA1 TYR 140 H -1.15 0.03 0.20 -0.55 8.29 6.82 1h5yA1 TYR 140 HA -0.36 0.19 0.45 -0.75 4.56 4.09 1h5yA1 TYR 140 HB2 0.02 -0.08 0.13 -0.04 3.06 3.09 1h5yA1 TYR 140 HB3 -0.10 0.23 -0.11 -0.04 2.98 2.96 1h5yA1 TYR 140 HD2 -0.07 0.07 -0.34 -0.04 7.15 6.77 1h5yA1 TYR 140 HE2 -0.06 0.08 -0.30 -0.04 6.85 6.53 1h5yA1 TYR 141 H 0.47 0.19 0.12 -0.55 8.29 8.53 1h5yA1 TYR 141 HA 0.18 0.15 0.59 -0.75 4.56 4.72 1h5yA1 TYR 141 HB2 0.26 -0.04 0.17 -0.04 3.06 3.42 1h5yA1 TYR 141 HB3 0.21 0.02 -0.08 -0.04 2.98 3.09 1h5yA1 TYR 141 HD2 0.30 0.00 -0.15 -0.04 7.15 7.26 1h5yA1 TYR 141 HE2 0.09 0.04 -0.11 -0.04 6.85 6.83 1h5yA1 GLU 142 H 0.08 0.76 0.41 -0.55 8.60 9.29 1h5yA1 GLU 142 HA 0.29 0.29 0.88 -0.75 4.29 5.00 1h5yA1 GLU 142 HB2 -0.37 -0.02 -0.01 -0.04 2.09 1.65 1h5yA1 GLU 142 HB3 0.11 0.03 0.11 -0.04 1.99 2.20 1h5yA1 GLU 142 HG2 -0.10 0.09 -0.20 -0.04 2.34 2.09 1h5yA1 GLU 142 HG3 0.07 0.09 0.07 -0.04 2.34 2.52 1h5yA1 VAL 143 H 0.12 0.58 0.29 -0.55 8.24 8.69 1h5yA1 VAL 143 HA 0.19 0.22 0.60 -0.75 4.13 4.38 1h5yA1 VAL 143 HB -0.11 -0.09 0.10 -0.04 2.12 1.98 1h5yA1 VAL 143 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.70 1h5yA1 VAL 143 HG23 0.15 0.01 -0.19 -0.04 0.95 0.89 1h5yA1 TYR 144 H 0.27 0.61 0.35 -0.55 8.29 8.98 1h5yA1 TYR 144 HA -0.03 0.30 0.95 -0.75 4.56 5.02 1h5yA1 TYR 144 HB2 0.02 -0.08 -0.07 -0.04 3.06 2.89 1h5yA1 TYR 144 HB3 -0.00 -0.03 -0.48 -0.04 2.98 2.42 1h5yA1 TYR 144 HD2 -0.00 0.02 -0.66 -0.04 7.15 6.47 1h5yA1 TYR 144 HE2 -0.04 0.03 -0.11 -0.04 6.85 6.69 1h5yA1 VAL 145 H -0.02 0.72 0.21 -0.55 8.24 8.60 1h5yA1 VAL 145 HA 0.04 0.09 0.83 -0.75 4.13 4.34 1h5yA1 VAL 145 HB -0.01 -0.20 0.21 -0.04 2.12 2.08 1h5yA1 VAL 145 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.77 1h5yA1 VAL 145 HG23 -0.06 0.07 -0.05 -0.04 0.95 0.87 1h5yA1 LYS 146 H 0.02 0.05 0.18 -0.55 8.42 8.12 1h5yA1 LYS 146 HA 0.01 0.01 0.40 -0.75 4.32 3.98 1h5yA1 LYS 146 HB2 0.01 0.09 -0.11 -0.04 1.87 1.83 1h5yA1 LYS 146 HB3 0.01 0.11 0.18 -0.04 1.79 2.04 1h5yA1 LYS 146 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1h5yA1 LYS 146 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.26 1h5yA1 LYS 146 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.58 1h5yA1 LYS 146 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.69 1h5yA1 LYS 146 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1h5yA1 LYS 146 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1h5yA1 GLY 147 H 0.02 -0.01 0.03 -0.55 8.43 7.93 1h5yA1 GLY 147 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1h5yA1 GLY 147 HA3 0.01 0.18 0.35 -0.51 4.01 4.04 1h5yA1 GLY 148 H 0.06 -0.03 -0.49 -0.55 8.43 7.43 1h5yA1 GLY 148 HA2 0.10 -0.01 0.07 -0.51 4.01 3.66 1h5yA1 GLY 148 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1h5yA1 ARG 149 H 0.08 0.22 -0.56 -0.55 8.46 7.65 1h5yA1 ARG 149 HA 0.10 0.18 0.69 -0.75 4.34 4.56 1h5yA1 ARG 149 HB2 0.05 0.06 0.08 -0.04 1.90 2.04 1h5yA1 ARG 149 HB3 0.05 -0.05 -0.04 -0.04 1.80 1.71 1h5yA1 ARG 149 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.58 1h5yA1 ARG 149 HG3 0.03 0.10 -0.10 -0.04 1.67 1.66 1h5yA1 ARG 149 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 1h5yA1 ARG 149 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1h5yA1 GLU 150 H 0.09 0.56 0.08 -0.55 8.60 8.79 1h5yA1 GLU 150 HA -0.01 0.17 0.93 -0.75 4.29 4.63 1h5yA1 GLU 150 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.04 1h5yA1 GLU 150 HB3 -0.02 -0.13 0.01 -0.04 1.99 1.81 1h5yA1 GLU 150 HG2 -0.11 0.09 -0.30 -0.04 2.34 1.98 1h5yA1 GLU 150 HG3 -0.06 0.05 0.00 -0.04 2.34 2.28 1h5yA1 ALA 151 H -0.25 0.20 0.16 -0.55 8.40 7.97 1h5yA1 ALA 151 HA -1.44 0.08 0.46 -0.75 4.34 2.68 1h5yA1 ALA 151 HB3 -0.43 0.01 0.07 -0.04 1.41 1.03 1h5yA1 THR 152 H -0.35 0.33 0.32 -0.55 8.28 8.03 1h5yA1 THR 152 HA -0.18 0.25 0.73 -0.75 4.39 4.44 1h5yA1 THR 152 HB -0.23 0.04 0.06 -0.04 4.32 4.15 1h5yA1 THR 152 HG23 -0.20 0.02 -0.10 -0.04 1.22 0.90 1h5yA1 GLY 153 H -0.15 0.04 0.06 -0.55 8.43 7.83 1h5yA1 GLY 153 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 1h5yA1 GLY 153 HA3 -0.04 0.17 0.43 -0.51 4.01 4.05 1h5yA1 LEU 154 H -0.07 -0.01 -0.28 -0.55 8.37 7.46 1h5yA1 LEU 154 HA -0.04 0.25 0.85 -0.75 4.35 4.65 1h5yA1 LEU 154 HB2 -0.21 -0.11 0.00 -0.04 1.64 1.29 1h5yA1 LEU 154 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1h5yA1 LEU 154 HG -0.25 0.09 -0.14 -0.04 1.64 1.30 1h5yA1 LEU 154 HD13 -0.82 0.01 -0.04 -0.04 0.93 0.04 1h5yA1 LEU 154 HD23 -0.11 0.04 -0.08 -0.04 0.89 0.70 1h5yA1 ASP 155 H -0.02 0.24 0.15 -0.55 8.40 8.23 1h5yA1 ASP 155 HA 0.27 0.23 0.68 -0.75 4.63 5.05 1h5yA1 ASP 155 HB2 -0.49 0.13 0.08 -0.04 2.71 2.38 1h5yA1 ASP 155 HB3 -0.06 -0.02 0.21 -0.04 2.70 2.79 1h5yA1 ALA 156 H 0.30 0.76 0.29 -0.55 8.40 9.21 1h5yA1 ALA 156 HA 0.30 0.03 0.26 -0.75 4.34 4.17 1h5yA1 ALA 156 HB3 0.21 0.01 -0.07 -0.04 1.41 1.52 1h5yA1 VAL 157 H 0.18 0.06 -0.19 -0.55 8.24 7.75 1h5yA1 VAL 157 HA 0.08 0.16 0.43 -0.75 4.13 4.04 1h5yA1 VAL 157 HB 0.10 -0.08 0.04 -0.04 2.12 2.15 1h5yA1 VAL 157 HG13 0.06 0.07 -0.08 -0.04 0.97 0.97 1h5yA1 VAL 157 HG23 0.13 -0.00 -0.10 -0.04 0.95 0.94 1h5yA1 LYS 158 H 0.10 0.06 -0.18 -0.55 8.42 7.85 1h5yA1 LYS 158 HA 0.06 0.15 0.39 -0.75 4.32 4.17 1h5yA1 LYS 158 HB2 0.09 -0.01 0.12 -0.04 1.87 2.02 1h5yA1 LYS 158 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 1h5yA1 LYS 158 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 1h5yA1 LYS 158 HG3 0.00 -0.11 0.07 -0.04 1.46 1.38 1h5yA1 LYS 158 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 1h5yA1 LYS 158 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 1h5yA1 LYS 158 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.83 1h5yA1 LYS 158 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1h5yA1 TRP 159 H 0.30 0.57 -0.09 -0.55 7.97 8.20 1h5yA1 TRP 159 HA 0.01 0.05 0.46 -0.75 4.62 4.39 1h5yA1 TRP 159 HB2 0.03 -0.04 -0.04 -0.04 3.23 3.14 1h5yA1 TRP 159 HB3 0.04 0.00 -0.00 -0.04 3.23 3.23 1h5yA1 TRP 159 HD1 0.04 -0.04 -0.14 -0.04 7.22 7.04 1h5yA1 TRP 159 HE1 0.03 0.00 -0.12 -0.04 10.20 10.08 1h5yA1 TRP 159 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 1h5yA1 TRP 159 HZ2 0.02 -0.11 -0.34 -0.04 7.44 6.97 1h5yA1 TRP 159 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 1h5yA1 TRP 159 HH2 0.01 0.15 -0.15 -0.04 7.19 7.17 1h5yA1 ALA 160 H 0.10 0.66 -0.12 -0.55 8.40 8.50 1h5yA1 ALA 160 HA -0.23 -0.04 0.43 -0.75 4.34 3.74 1h5yA1 ALA 160 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1h5yA1 LYS 161 H -0.01 0.45 -0.23 -0.55 8.42 8.08 1h5yA1 LYS 161 HA -0.05 0.08 0.40 -0.75 4.32 4.00 1h5yA1 LYS 161 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1h5yA1 LYS 161 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1h5yA1 LYS 161 HG2 -0.01 0.24 0.06 -0.04 1.46 1.71 1h5yA1 LYS 161 HG3 0.01 0.12 0.10 -0.04 1.46 1.65 1h5yA1 LYS 161 HD2 0.01 -0.09 0.03 -0.04 1.69 1.61 1h5yA1 LYS 161 HD3 0.00 0.09 0.08 -0.04 1.68 1.81 1h5yA1 LYS 161 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1h5yA1 LYS 161 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1h5yA1 GLU 162 H -0.06 0.42 -0.25 -0.55 8.60 8.16 1h5yA1 GLU 162 HA -0.05 0.04 0.40 -0.75 4.29 3.92 1h5yA1 GLU 162 HB2 0.09 0.02 0.11 -0.04 2.09 2.27 1h5yA1 GLU 162 HB3 -0.05 0.06 0.18 -0.04 1.99 2.14 1h5yA1 GLU 162 HG2 -0.09 -0.02 -0.27 -0.04 2.34 1.92 1h5yA1 GLU 162 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1h5yA1 VAL 163 H -0.52 0.68 -0.02 -0.55 8.24 7.82 1h5yA1 VAL 163 HA -0.35 0.05 0.61 -0.75 4.13 3.69 1h5yA1 VAL 163 HB -0.33 -0.07 0.04 -0.04 2.12 1.72 1h5yA1 VAL 163 HG13 -1.35 0.01 -0.04 -0.04 0.97 -0.45 1h5yA1 VAL 163 HG23 -0.40 0.03 -0.04 -0.04 0.95 0.51 1h5yA1 GLU 164 H -0.17 0.52 -0.28 -0.55 8.60 8.12 1h5yA1 GLU 164 HA -0.09 0.12 0.44 -0.75 4.29 4.01 1h5yA1 GLU 164 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.02 1h5yA1 GLU 164 HB3 -0.07 0.15 0.18 -0.04 1.99 2.20 1h5yA1 GLU 164 HG2 -0.04 0.04 -0.24 -0.04 2.34 2.06 1h5yA1 GLU 164 HG3 -0.04 0.05 0.04 -0.04 2.34 2.34 1h5yA1 GLU 165 H -0.08 0.44 -0.19 -0.55 8.60 8.22 1h5yA1 GLU 165 HA -0.03 0.04 0.41 -0.75 4.29 3.95 1h5yA1 GLU 165 HB2 -0.03 0.08 0.15 -0.04 2.09 2.25 1h5yA1 GLU 165 HB3 -0.03 0.03 0.15 -0.04 1.99 2.09 1h5yA1 GLU 165 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1h5yA1 GLU 165 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1h5yA1 LEU 166 H -0.09 0.31 -0.33 -0.55 8.37 7.72 1h5yA1 LEU 166 HA -0.02 0.04 0.35 -0.75 4.35 3.96 1h5yA1 LEU 166 HB2 -0.10 0.06 0.14 -0.04 1.64 1.69 1h5yA1 LEU 166 HB3 -0.03 -0.17 0.01 -0.04 1.64 1.41 1h5yA1 LEU 166 HG -0.03 0.09 0.00 -0.04 1.64 1.66 1h5yA1 LEU 166 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 1h5yA1 LEU 166 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.79 1h5yA1 GLY 167 H -0.05 0.33 -0.48 -0.55 8.43 7.68 1h5yA1 GLY 167 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 1h5yA1 GLY 167 HA3 -0.01 0.09 0.84 -0.51 4.01 4.43 1h5yA1 ALA 168 H -0.06 0.43 0.09 -0.55 8.40 8.31 1h5yA1 ALA 168 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1h5yA1 ALA 168 HB3 -0.08 -0.05 -0.11 -0.04 1.41 1.13 1h5yA1 GLY 169 H 0.01 0.60 0.43 -0.55 8.43 8.93 1h5yA1 GLY 169 HA2 -0.01 0.08 0.71 -0.51 4.01 4.28 1h5yA1 GLY 169 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 1h5yA1 GLU 170 H -0.01 0.19 -0.00 -0.55 8.60 8.23 1h5yA1 GLU 170 HA -0.02 0.31 0.62 -0.75 4.29 4.44 1h5yA1 GLU 170 HB2 0.00 0.16 -0.48 -0.04 2.09 1.73 1h5yA1 GLU 170 HB3 0.00 -0.11 -0.20 -0.04 1.99 1.65 1h5yA1 GLU 170 HG2 -0.00 -0.15 -0.38 -0.04 2.34 1.77 1h5yA1 GLU 170 HG3 -0.01 0.15 -0.15 -0.04 2.34 2.28 1h5yA1 ILE 171 H -0.02 0.62 0.21 -0.55 8.25 8.51 1h5yA1 ILE 171 HA -0.02 0.25 0.89 -0.75 4.18 4.55 1h5yA1 ILE 171 HB -0.03 0.10 0.10 -0.04 1.89 2.01 1h5yA1 ILE 171 HG12 -0.09 -0.06 -0.03 -0.04 1.49 1.27 1h5yA1 ILE 171 HG13 -0.07 0.01 -0.29 -0.04 1.21 0.81 1h5yA1 ILE 171 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1h5yA1 ILE 171 HD13 -0.08 0.04 -0.10 -0.04 0.88 0.69 1h5yA1 LEU 172 H 0.01 0.55 0.12 -0.55 8.37 8.50 1h5yA1 LEU 172 HA 0.01 0.17 0.78 -0.75 4.35 4.55 1h5yA1 LEU 172 HB2 0.02 0.07 -0.14 -0.04 1.64 1.55 1h5yA1 LEU 172 HB3 0.03 -0.10 0.05 -0.04 1.64 1.57 1h5yA1 LEU 172 HG 0.04 -0.09 -0.26 -0.04 1.64 1.28 1h5yA1 LEU 172 HD13 0.03 0.04 -0.23 -0.04 0.93 0.73 1h5yA1 LEU 172 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.64 1h5yA1 LEU 173 H 0.00 0.78 0.13 -0.55 8.37 8.73 1h5yA1 LEU 173 HA 0.04 0.21 0.75 -0.75 4.35 4.60 1h5yA1 LEU 173 HB2 -0.00 0.02 -0.10 -0.04 1.64 1.51 1h5yA1 LEU 173 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 1h5yA1 LEU 173 HG -0.01 -0.09 -0.34 -0.04 1.64 1.16 1h5yA1 LEU 173 HD13 0.03 0.04 -0.09 -0.04 0.93 0.86 1h5yA1 LEU 173 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.61 1h5yA1 THR 174 H 0.05 0.63 0.36 -0.55 8.28 8.77 1h5yA1 THR 174 HA 0.06 0.43 0.96 -0.75 4.39 5.09 1h5yA1 THR 174 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 1h5yA1 THR 174 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.88 1h5yA1 SER 175 H 0.05 0.38 0.32 -0.55 8.46 8.66 1h5yA1 SER 175 HA 0.05 0.24 0.90 -0.75 4.49 4.93 1h5yA1 SER 175 HB2 0.03 0.03 0.20 -0.04 3.95 4.17 1h5yA1 SER 175 HB3 0.02 0.09 0.30 -0.04 3.93 4.30 1h5yA1 ILE 176 H 0.03 0.72 0.32 -0.55 8.25 8.77 1h5yA1 ILE 176 HA -0.01 0.05 0.43 -0.75 4.18 3.89 1h5yA1 ILE 176 HB -0.09 -0.02 0.00 -0.04 1.89 1.74 1h5yA1 ILE 176 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1h5yA1 ILE 176 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 1h5yA1 ILE 176 HG23 -0.11 0.05 -0.09 -0.04 0.93 0.74 1h5yA1 ILE 176 HD13 -0.13 0.05 -0.18 -0.04 0.88 0.58 1h5yA1 ASP 177 H 0.02 0.04 -0.06 -0.55 8.40 7.85 1h5yA1 ASP 177 HA -0.01 0.14 0.32 -0.75 4.63 4.32 1h5yA1 ASP 177 HB2 0.05 -0.11 0.10 -0.04 2.71 2.71 1h5yA1 ASP 177 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 1h5yA1 ARG 178 H -0.00 0.01 -0.31 -0.55 8.46 7.60 1h5yA1 ARG 178 HA -0.05 0.27 0.59 -0.75 4.34 4.40 1h5yA1 ARG 178 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.80 1h5yA1 ARG 178 HB3 -0.11 0.00 -0.04 -0.04 1.80 1.61 1h5yA1 ARG 178 HG2 -0.01 -0.16 -0.12 -0.04 1.67 1.33 1h5yA1 ARG 178 HG3 -0.05 0.01 -0.18 -0.04 1.67 1.41 1h5yA1 ARG 178 HD2 -0.10 0.05 -0.14 -0.04 3.22 2.99 1h5yA1 ARG 178 HD3 -0.05 0.06 -0.18 -0.04 3.22 3.00 1h5yA1 ASP 179 H -0.02 0.46 -0.13 -0.55 8.40 8.17 1h5yA1 ASP 179 HA -0.05 -0.38 0.43 -0.75 4.63 3.87 1h5yA1 ASP 179 HB2 -0.01 0.19 0.10 -0.04 2.71 2.96 1h5yA1 ASP 179 HB3 -0.01 0.16 0.07 -0.04 2.70 2.88 1h5yA1 GLY 180 H -0.07 -0.20 0.28 -0.55 8.43 7.90 1h5yA1 GLY 180 HA2 -0.03 -0.13 0.39 -0.51 4.01 3.73 1h5yA1 GLY 180 HA3 -0.01 0.16 0.45 -0.51 4.01 4.10 1h5yA1 THR 181 H -0.06 0.45 -0.18 -0.55 8.28 7.94 1h5yA1 THR 181 HA -0.02 0.21 0.38 -0.75 4.39 4.21 1h5yA1 THR 181 HB -0.04 0.02 0.06 -0.04 4.32 4.33 1h5yA1 THR 181 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 1h5yA1 GLY 182 H -0.09 -0.12 -0.13 -0.55 8.43 7.55 1h5yA1 GLY 182 HA2 -0.08 0.04 -0.11 -0.51 4.01 3.35 1h5yA1 GLY 182 HA3 -0.03 0.16 0.42 -0.51 4.01 4.05 1h5yA1 LEU 183 H -0.11 -0.01 -0.29 -0.55 8.37 7.41 1h5yA1 LEU 183 HA -0.03 0.17 0.50 -0.75 4.35 4.24 1h5yA1 LEU 183 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.49 1h5yA1 LEU 183 HB3 -0.07 -0.01 0.08 -0.04 1.64 1.60 1h5yA1 LEU 183 HG -0.04 0.06 -0.15 -0.04 1.64 1.47 1h5yA1 LEU 183 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1h5yA1 LEU 183 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1h5yA1 GLY 184 H -0.40 0.45 -0.19 -0.55 8.43 7.74 1h5yA1 GLY 184 HA2 -1.76 -0.18 0.18 -0.51 4.01 1.73 1h5yA1 GLY 184 HA3 -0.78 0.27 0.83 -0.51 4.01 3.83 1h5yA1 TYR 185 H -0.30 0.06 -0.03 -0.55 8.29 7.46 1h5yA1 TYR 185 HA -0.13 0.30 0.51 -0.75 4.56 4.48 1h5yA1 TYR 185 HB2 -0.11 0.03 -0.10 -0.04 3.06 2.84 1h5yA1 TYR 185 HB3 -0.08 0.03 -0.15 -0.04 2.98 2.74 1h5yA1 TYR 185 HD2 -0.09 0.14 -0.22 -0.04 7.15 6.94 1h5yA1 TYR 185 HE2 -0.12 -0.03 -0.28 -0.04 6.85 6.38 1h5yA1 ASP 186 H 0.06 0.16 0.11 -0.55 8.40 8.19 1h5yA1 ASP 186 HA -0.01 0.20 0.67 -0.75 4.63 4.74 1h5yA1 ASP 186 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 1h5yA1 ASP 186 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 1h5yA1 VAL 187 H -0.01 0.34 0.07 -0.55 8.24 8.09 1h5yA1 VAL 187 HA -0.03 0.09 0.12 -0.75 4.13 3.55 1h5yA1 VAL 187 HB -0.02 0.12 0.02 -0.04 2.12 2.20 1h5yA1 VAL 187 HG13 0.01 0.04 -0.16 -0.04 0.97 0.83 1h5yA1 VAL 187 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.85 1h5yA1 GLU 188 H -0.03 0.03 -0.23 -0.55 8.60 7.83 1h5yA1 GLU 188 HA -0.02 0.21 0.52 -0.75 4.29 4.25 1h5yA1 GLU 188 HB2 -0.03 0.08 0.05 -0.04 2.09 2.15 1h5yA1 GLU 188 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 1h5yA1 GLU 188 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.22 1h5yA1 GLU 188 HG3 0.14 -0.04 -0.21 -0.04 2.34 2.19 1h5yA1 LEU 189 H -0.14 0.03 -0.21 -0.55 8.37 7.50 1h5yA1 LEU 189 HA -0.71 0.01 0.35 -0.75 4.35 3.25 1h5yA1 LEU 189 HB2 -0.76 -0.09 0.03 -0.04 1.64 0.78 1h5yA1 LEU 189 HB3 -0.21 0.14 0.09 -0.04 1.64 1.62 1h5yA1 LEU 189 HG -0.18 0.11 -0.38 -0.04 1.64 1.15 1h5yA1 LEU 189 HD13 -0.40 -0.02 -0.10 -0.04 0.93 0.37 1h5yA1 LEU 189 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1h5yA1 ILE 190 H -0.10 0.44 -0.19 -0.55 8.25 7.85 1h5yA1 ILE 190 HA -0.08 -0.01 0.35 -0.75 4.18 3.68 1h5yA1 ILE 190 HB -0.08 0.05 0.05 -0.04 1.89 1.87 1h5yA1 ILE 190 HG12 -0.11 -0.00 -0.04 -0.04 1.49 1.31 1h5yA1 ILE 190 HG13 -0.07 -0.04 -0.02 -0.04 1.21 1.04 1h5yA1 ILE 190 HG23 -0.10 0.08 -0.28 -0.04 0.93 0.58 1h5yA1 ILE 190 HD13 -0.15 -0.03 -0.16 -0.04 0.88 0.50 1h5yA1 ARG 191 H -0.06 0.44 -0.23 -0.55 8.46 8.06 1h5yA1 ARG 191 HA -0.04 0.42 0.41 -0.75 4.34 4.37 1h5yA1 ARG 191 HB2 -0.03 0.10 0.23 -0.04 1.90 2.16 1h5yA1 ARG 191 HB3 -0.02 -0.08 0.18 -0.04 1.80 1.85 1h5yA1 ARG 191 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 1h5yA1 ARG 191 HG3 -0.02 0.13 0.08 -0.04 1.67 1.83 1h5yA1 ARG 191 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1h5yA1 ARG 191 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1h5yA1 ARG 192 H -0.03 0.47 -0.12 -0.55 8.46 8.22 1h5yA1 ARG 192 HA 0.03 0.07 0.31 -0.75 4.34 3.99 1h5yA1 ARG 192 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1h5yA1 ARG 192 HB3 0.09 -0.09 0.02 -0.04 1.80 1.79 1h5yA1 ARG 192 HG2 0.08 0.03 0.02 -0.04 1.67 1.76 1h5yA1 ARG 192 HG3 0.06 0.23 0.09 -0.04 1.67 2.01 1h5yA1 ARG 192 HD2 0.38 -0.12 -0.05 -0.04 3.22 3.39 1h5yA1 ARG 192 HD3 0.25 -0.03 -0.00 -0.04 3.22 3.40 1h5yA1 VAL 193 H -0.04 0.50 -0.17 -0.55 8.24 7.98 1h5yA1 VAL 193 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 1h5yA1 VAL 193 HB -0.04 0.11 0.08 -0.04 2.12 2.23 1h5yA1 VAL 193 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1h5yA1 VAL 193 HG23 0.00 -0.04 -0.13 -0.04 0.95 0.75 1h5yA1 ALA 194 H -0.04 0.70 -0.03 -0.55 8.40 8.49 1h5yA1 ALA 194 HA -0.03 0.00 0.30 -0.75 4.34 3.86 1h5yA1 ALA 194 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 1h5yA1 ASP 195 H -0.01 0.49 -0.24 -0.55 8.40 8.09 1h5yA1 ASP 195 HA -0.01 0.09 0.52 -0.75 4.63 4.48 1h5yA1 ASP 195 HB2 0.01 0.06 0.08 -0.04 2.71 2.81 1h5yA1 ASP 195 HB3 0.01 -0.10 -0.01 -0.04 2.70 2.55 1h5yA1 SER 196 H -0.00 0.34 -0.47 -0.55 8.46 7.78 1h5yA1 SER 196 HA 0.01 0.02 0.59 -0.75 4.49 4.35 1h5yA1 SER 196 HB2 0.00 0.26 0.20 -0.04 3.95 4.38 1h5yA1 SER 196 HB3 0.01 -0.14 0.00 -0.04 3.93 3.76 1h5yA1 VAL 197 H -0.01 0.44 -0.11 -0.55 8.24 8.00 1h5yA1 VAL 197 HA -0.02 0.13 0.93 -0.75 4.13 4.41 1h5yA1 VAL 197 HB -0.04 -0.16 0.05 -0.04 2.12 1.93 1h5yA1 VAL 197 HG13 -0.04 -0.02 -0.35 -0.04 0.97 0.52 1h5yA1 VAL 197 HG23 -0.03 0.10 -0.17 -0.04 0.95 0.81 1h5yA1 ARG 198 H -0.02 0.03 0.14 -0.55 8.46 8.06 1h5yA1 ARG 198 HA -0.01 0.27 0.85 -0.75 4.34 4.70 1h5yA1 ARG 198 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1h5yA1 ARG 198 HB3 -0.01 0.00 0.06 -0.04 1.80 1.81 1h5yA1 ARG 198 HG2 -0.01 0.09 -0.05 -0.04 1.67 1.66 1h5yA1 ARG 198 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.52 1h5yA1 ILE 199 H -0.03 -0.10 -0.00 -0.55 8.25 7.57 1h5yA1 ILE 199 HA -0.02 0.12 0.41 -0.75 4.18 3.94 1h5yA1 ILE 199 HB -0.02 0.27 -0.17 -0.04 1.89 1.93 1h5yA1 ILE 199 HG12 -0.04 -0.15 -0.02 -0.04 1.49 1.24 1h5yA1 ILE 199 HG13 -0.04 -0.00 -0.31 -0.04 1.21 0.82 1h5yA1 ILE 199 HG23 -0.02 0.04 0.01 -0.04 0.93 0.92 1h5yA1 ILE 199 HD13 -0.05 0.01 -0.33 -0.04 0.88 0.47 1h5yA1 PRO 200 HA -0.03 0.14 0.39 -0.51 4.44 4.43 1h5yA1 PRO 200 HB2 -0.02 -0.11 -0.18 -0.04 2.28 1.93 1h5yA1 PRO 200 HB3 -0.02 0.04 0.05 -0.04 2.02 2.06 1h5yA1 PRO 200 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 1h5yA1 PRO 200 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1h5yA1 PRO 200 HD2 -0.01 0.47 0.36 -0.04 3.68 4.45 1h5yA1 PRO 200 HD3 -0.01 0.14 0.26 -0.04 3.65 4.00 1h5yA1 VAL 201 H -0.04 0.23 0.23 -0.55 8.24 8.12 1h5yA1 VAL 201 HA -0.03 0.16 0.94 -0.75 4.13 4.44 1h5yA1 VAL 201 HB -0.05 0.07 0.17 -0.04 2.12 2.26 1h5yA1 VAL 201 HG13 -0.05 -0.05 -0.23 -0.04 0.97 0.60 1h5yA1 VAL 201 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.74 1h5yA1 ILE 202 H -0.02 0.75 0.28 -0.55 8.25 8.71 1h5yA1 ILE 202 HA -0.04 0.14 0.82 -0.75 4.18 4.35 1h5yA1 ILE 202 HB -0.00 -0.13 0.19 -0.04 1.89 1.90 1h5yA1 ILE 202 HG12 -0.01 0.04 -0.19 -0.04 1.49 1.29 1h5yA1 ILE 202 HG13 -0.01 0.13 -0.14 -0.04 1.21 1.14 1h5yA1 ILE 202 HG23 0.01 -0.03 -0.42 -0.04 0.93 0.46 1h5yA1 ILE 202 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 1h5yA1 ALA 203 H -0.12 0.71 0.30 -0.55 8.40 8.75 1h5yA1 ALA 203 HA -0.08 0.19 0.87 -0.75 4.34 4.57 1h5yA1 ALA 203 HB3 -0.43 -0.01 0.10 -0.04 1.41 1.03 1h5yA1 SER 204 H 0.07 0.68 0.39 -0.55 8.46 9.06 1h5yA1 SER 204 HA 0.29 0.25 0.99 -0.75 4.49 5.27 1h5yA1 SER 204 HB2 0.07 0.05 -0.34 -0.04 3.95 3.70 1h5yA1 SER 204 HB3 0.07 0.02 -0.24 -0.04 3.93 3.74 1h5yA1 GLY 205 H 0.11 0.17 0.12 -0.55 8.43 8.28 1h5yA1 GLY 205 HA2 -0.05 -0.16 0.44 -0.51 4.01 3.74 1h5yA1 GLY 205 HA3 0.01 0.18 0.55 -0.51 4.01 4.25 1h5yA1 GLY 206 H -0.19 -0.05 0.16 -0.55 8.43 7.80 1h5yA1 GLY 206 HA2 -0.20 0.09 0.30 -0.51 4.01 3.68 1h5yA1 GLY 206 HA3 -0.32 0.47 0.58 -0.51 4.01 4.24 1h5yA1 ALA 207 H -0.63 0.01 -0.10 -0.55 8.40 7.14 1h5yA1 ALA 207 HA -0.58 0.02 0.21 -0.75 4.34 3.23 1h5yA1 ALA 207 HB3 -0.63 0.02 -0.03 -0.04 1.41 0.73 1h5yA1 GLY 208 H 0.34 -0.05 0.23 -0.55 8.43 8.40 1h5yA1 GLY 208 HA2 -0.07 0.11 0.87 -0.51 4.01 4.41 1h5yA1 GLY 208 HA3 0.02 0.36 0.37 -0.51 4.01 4.24 1h5yA1 ARG 209 H -0.35 -0.01 0.24 -0.55 8.46 7.79 1h5yA1 ARG 209 HA -0.17 0.25 0.61 -0.75 4.34 4.28 1h5yA1 ARG 209 HB2 -0.25 -0.03 0.11 -0.04 1.90 1.69 1h5yA1 ARG 209 HB3 -0.22 0.24 -0.09 -0.04 1.80 1.69 1h5yA1 ARG 209 HG2 -1.13 -0.08 -0.07 -0.04 1.67 0.35 1h5yA1 ARG 209 HG3 -0.67 -0.20 -0.16 -0.04 1.67 0.60 1h5yA1 ARG 209 HD2 -0.18 0.11 -0.07 -0.04 3.22 3.05 1h5yA1 ARG 209 HD3 -0.26 0.04 -0.06 -0.04 3.22 2.90 1h5yA1 VAL 210 H -0.20 0.28 0.11 -0.55 8.24 7.88 1h5yA1 VAL 210 HA 0.11 0.05 0.14 -0.75 4.13 3.67 1h5yA1 VAL 210 HB -0.15 0.06 0.07 -0.04 2.12 2.05 1h5yA1 VAL 210 HG13 -0.83 0.02 -0.06 -0.04 0.97 0.07 1h5yA1 VAL 210 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 1h5yA1 GLU 211 H -0.29 0.13 -0.16 -0.55 8.60 7.73 1h5yA1 GLU 211 HA 0.13 0.13 0.37 -0.75 4.29 4.17 1h5yA1 GLU 211 HB2 -0.16 -0.02 -0.05 -0.04 2.09 1.82 1h5yA1 GLU 211 HB3 0.06 0.06 -0.04 -0.04 1.99 2.03 1h5yA1 GLU 211 HG2 0.01 0.09 -0.00 -0.04 2.34 2.39 1h5yA1 GLU 211 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1h5yA1 HIS 212 H -0.32 0.32 -0.35 -0.55 8.41 7.52 1h5yA1 HIS 212 HA 0.00 0.08 0.39 -0.75 4.63 4.35 1h5yA1 HIS 212 HB2 -0.54 0.15 0.13 -0.04 3.26 2.96 1h5yA1 HIS 212 HB3 -0.29 -0.12 -0.01 -0.04 3.20 2.73 1h5yA1 HIS 212 HD2 -0.05 0.04 -0.07 -0.04 6.97 6.84 1h5yA1 HIS 212 HE1 -0.13 0.35 -0.20 -0.04 7.75 7.73 1h5yA1 PHE 213 H -0.10 0.35 -0.25 -0.55 8.34 7.80 1h5yA1 PHE 213 HA 0.23 0.01 0.35 -0.75 4.62 4.45 1h5yA1 PHE 213 HB2 0.18 0.15 0.04 -0.04 3.15 3.48 1h5yA1 PHE 213 HB3 0.14 0.06 -0.09 -0.04 3.06 3.14 1h5yA1 PHE 213 HD2 0.14 0.07 -0.05 -0.04 7.28 7.39 1h5yA1 PHE 213 HE2 0.00 -0.01 -0.26 -0.04 7.38 7.07 1h5yA1 PHE 213 HZ -0.49 -0.06 -0.24 -0.04 7.32 6.49 1h5yA1 TYR 214 H 0.45 0.24 -0.16 -0.55 8.29 8.26 1h5yA1 TYR 214 HA 0.15 0.10 0.44 -0.75 4.56 4.50 1h5yA1 TYR 214 HB2 0.28 0.01 0.04 -0.04 3.06 3.36 1h5yA1 TYR 214 HB3 0.23 0.06 0.11 -0.04 2.98 3.34 1h5yA1 TYR 214 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 1h5yA1 TYR 214 HE2 0.01 0.11 -0.05 -0.04 6.85 6.88 1h5yA1 GLU 215 H 0.26 0.50 -0.15 -0.55 8.60 8.66 1h5yA1 GLU 215 HA 0.05 0.07 0.36 -0.75 4.29 4.01 1h5yA1 GLU 215 HB2 0.16 0.02 0.12 -0.04 2.09 2.35 1h5yA1 GLU 215 HB3 0.08 -0.06 -0.04 -0.04 1.99 1.94 1h5yA1 GLU 215 HG2 0.15 0.01 -0.00 -0.04 2.34 2.46 1h5yA1 GLU 215 HG3 0.26 0.09 0.02 -0.04 2.34 2.66 1h5yA1 ALA 216 H 0.06 0.44 -0.30 -0.55 8.40 8.06 1h5yA1 ALA 216 HA -0.11 -0.03 0.42 -0.75 4.34 3.87 1h5yA1 ALA 216 HB3 -0.33 -0.00 0.02 -0.04 1.41 1.06 1h5yA1 ALA 217 H -0.09 0.42 -0.18 -0.55 8.40 8.01 1h5yA1 ALA 217 HA -0.12 0.20 0.50 -0.75 4.34 4.16 1h5yA1 ALA 217 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 1h5yA1 ALA 218 H -0.38 0.61 -0.08 -0.55 8.40 8.01 1h5yA1 ALA 218 HA -0.19 0.08 0.40 -0.75 4.34 3.87 1h5yA1 ALA 218 HB3 -0.24 -0.01 0.04 -0.04 1.41 1.16 1h5yA1 ALA 219 H -0.11 0.26 -0.51 -0.55 8.40 7.49 1h5yA1 ALA 219 HA -0.05 0.08 0.63 -0.75 4.34 4.24 1h5yA1 ALA 219 HB3 -0.06 -0.04 0.10 -0.04 1.41 1.37 1h5yA1 GLY 220 H -0.10 0.42 -0.33 -0.55 8.43 7.88 1h5yA1 GLY 220 HA2 -0.08 0.10 0.23 -0.51 4.01 3.75 1h5yA1 GLY 220 HA3 -0.06 0.13 0.74 -0.51 4.01 4.30 1h5yA1 ALA 221 H -0.11 0.35 0.08 -0.55 8.40 8.18 1h5yA1 ALA 221 HA -0.09 0.04 0.64 -0.75 4.34 4.19 1h5yA1 ALA 221 HB3 -0.14 -0.05 -0.02 -0.04 1.41 1.16 1h5yA1 ASP 222 H -0.06 0.47 0.45 -0.55 8.40 8.70 1h5yA1 ASP 222 HA -0.07 0.37 0.87 -0.75 4.63 5.04 1h5yA1 ASP 222 HB2 -0.05 0.00 0.13 -0.04 2.71 2.76 1h5yA1 ASP 222 HB3 -0.04 0.00 -0.00 -0.04 2.70 2.62 1h5yA1 ALA 223 H -0.06 0.27 0.35 -0.55 8.40 8.41 1h5yA1 ALA 223 HA -0.02 0.14 0.77 -0.75 4.34 4.47 1h5yA1 ALA 223 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 1h5yA1 VAL 224 H 0.01 0.71 0.31 -0.55 8.24 8.72 1h5yA1 VAL 224 HA -0.04 0.19 1.03 -0.75 4.13 4.55 1h5yA1 VAL 224 HB 0.46 -0.08 -0.05 -0.04 2.12 2.41 1h5yA1 VAL 224 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.78 1h5yA1 VAL 224 HG23 0.05 -0.00 0.00 -0.04 0.95 0.96 1h5yA1 LEU 225 H 0.14 0.82 0.33 -0.55 8.37 9.11 1h5yA1 LEU 225 HA 0.13 0.56 1.00 -0.75 4.35 5.28 1h5yA1 LEU 225 HB2 0.07 0.03 -0.19 -0.04 1.64 1.51 1h5yA1 LEU 225 HB3 0.11 -0.10 -0.03 -0.04 1.64 1.58 1h5yA1 LEU 225 HG 0.07 -0.13 -0.22 -0.04 1.64 1.31 1h5yA1 LEU 225 HD13 0.05 0.10 -0.23 -0.04 0.93 0.80 1h5yA1 LEU 225 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.64 1h5yA1 ALA 226 H 0.16 0.57 0.27 -0.55 8.40 8.85 1h5yA1 ALA 226 HA 0.02 -0.08 0.62 -0.75 4.34 4.15 1h5yA1 ALA 226 HB3 -0.08 0.02 -0.12 -0.04 1.41 1.19 1h5yA1 ALA 227 H -0.14 -0.04 0.16 -0.55 8.40 7.84 1h5yA1 ALA 227 HA -0.51 0.32 1.05 -0.75 4.34 4.45 1h5yA1 ALA 227 HB3 -0.11 0.01 0.18 -0.04 1.41 1.45 1h5yA1 SER 228 H -0.20 0.02 0.21 -0.55 8.46 7.95 1h5yA1 SER 228 HA -0.55 0.14 0.26 -0.75 4.49 3.59 1h5yA1 SER 228 HB2 -0.07 -0.04 0.15 -0.04 3.95 3.95 1h5yA1 SER 228 HB3 0.10 0.18 0.02 -0.04 3.93 4.19 1h5yA1 LEU 229 H -0.19 -0.00 -0.14 -0.55 8.37 7.49 1h5yA1 LEU 229 HA 0.03 0.15 0.18 -0.75 4.35 3.95 1h5yA1 LEU 229 HB2 -0.14 0.12 -0.12 -0.04 1.64 1.46 1h5yA1 LEU 229 HB3 -0.34 -0.11 -0.11 -0.04 1.64 1.05 1h5yA1 LEU 229 HG -0.05 0.07 -0.22 -0.04 1.64 1.40 1h5yA1 LEU 229 HD13 -0.15 -0.04 -0.50 -0.04 0.93 0.19 1h5yA1 LEU 229 HD23 -0.29 0.02 -0.42 -0.04 0.89 0.16 1h5yA1 PHE 230 H -0.21 0.08 -0.38 -0.55 8.34 7.28 1h5yA1 PHE 230 HA 0.10 0.22 0.53 -0.75 4.62 4.71 1h5yA1 PHE 230 HB2 -0.20 0.05 0.05 -0.04 3.15 3.00 1h5yA1 PHE 230 HB3 0.04 0.06 -0.01 -0.04 3.06 3.11 1h5yA1 PHE 230 HD2 -0.09 0.19 -0.08 -0.04 7.28 7.27 1h5yA1 PHE 230 HE2 -0.09 0.01 -0.34 -0.04 7.38 6.91 1h5yA1 PHE 230 HZ -0.39 0.03 -0.19 -0.04 7.32 6.72 1h5yA1 HIS 231 H -0.14 0.51 -0.01 -0.55 8.41 8.23 1h5yA1 HIS 231 HA 0.19 0.09 0.27 -0.75 4.63 4.42 1h5yA1 HIS 231 HB2 -0.33 -0.03 -0.03 -0.04 3.26 2.83 1h5yA1 HIS 231 HB3 -0.06 0.06 -0.01 -0.04 3.20 3.14 1h5yA1 HIS 231 HD2 -0.06 -0.04 -0.13 -0.04 6.97 6.69 1h5yA1 HIS 231 HE1 0.20 -0.04 -0.10 -0.04 7.75 7.77 1h5yA1 PHE 232 H 0.02 0.45 -0.21 -0.55 8.34 8.06 1h5yA1 PHE 232 HA 0.10 0.15 0.59 -0.75 4.62 4.71 1h5yA1 PHE 232 HB2 0.05 -0.02 -0.01 -0.04 3.15 3.12 1h5yA1 PHE 232 HB3 0.05 -0.00 0.08 -0.04 3.06 3.14 1h5yA1 PHE 232 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 1h5yA1 PHE 232 HE2 0.05 0.07 -0.05 -0.04 7.38 7.40 1h5yA1 PHE 232 HZ 0.05 -0.05 -0.07 -0.04 7.32 7.21 1h5yA1 ARG 233 H 0.24 0.28 -0.75 -0.55 8.46 7.68 1h5yA1 ARG 233 HA 0.21 0.10 0.26 -0.75 4.34 4.16 1h5yA1 ARG 233 HB2 0.13 0.14 -0.07 -0.04 1.90 2.06 1h5yA1 ARG 233 HB3 0.11 -0.09 0.08 -0.04 1.80 1.87 1h5yA1 ARG 233 HG2 0.15 0.10 -0.33 -0.04 1.67 1.55 1h5yA1 ARG 233 HG3 0.09 -0.05 -0.08 -0.04 1.67 1.59 1h5yA1 ARG 233 HD2 0.20 0.27 0.06 -0.04 3.22 3.70 1h5yA1 ARG 233 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.22 1h5yA1 VAL 234 H 0.16 0.41 -0.07 -0.55 8.24 8.19 1h5yA1 VAL 234 HA 0.07 0.10 0.39 -0.75 4.13 3.94 1h5yA1 VAL 234 HB 0.05 -0.10 0.06 -0.04 2.12 2.09 1h5yA1 VAL 234 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1h5yA1 VAL 234 HG23 0.11 0.00 -0.03 -0.04 0.95 0.99 1h5yA1 LEU 235 H 0.14 0.29 -0.07 -0.55 8.37 8.19 1h5yA1 LEU 235 HA 0.10 0.20 0.54 -0.75 4.35 4.43 1h5yA1 LEU 235 HB2 0.15 -0.08 -0.21 -0.04 1.64 1.45 1h5yA1 LEU 235 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.71 1h5yA1 LEU 235 HG 0.04 0.09 -0.55 -0.04 1.64 1.18 1h5yA1 LEU 235 HD13 0.07 -0.07 -0.19 -0.04 0.93 0.71 1h5yA1 LEU 235 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1h5yA1 SER 236 H 0.12 0.12 0.12 -0.55 8.46 8.27 1h5yA1 SER 236 HA 0.19 0.27 0.82 -0.75 4.49 5.02 1h5yA1 SER 236 HB2 0.07 0.09 0.15 -0.04 3.95 4.22 1h5yA1 SER 236 HB3 0.09 0.13 0.06 -0.04 3.93 4.17 1h5yA1 ILE 237 H -0.03 0.28 0.15 -0.55 8.25 8.10 1h5yA1 ILE 237 HA -0.03 -0.02 0.32 -0.75 4.18 3.69 1h5yA1 ILE 237 HB -0.12 0.24 0.04 -0.04 1.89 2.01 1h5yA1 ILE 237 HG12 -0.85 -0.06 -0.08 -0.04 1.49 0.46 1h5yA1 ILE 237 HG13 -0.83 -0.10 0.01 -0.04 1.21 0.25 1h5yA1 ILE 237 HG23 -0.12 0.01 -0.29 -0.04 0.93 0.49 1h5yA1 ILE 237 HD13 -0.47 0.02 -0.03 -0.04 0.88 0.36 1h5yA1 ALA 238 H 0.02 0.09 -0.16 -0.55 8.40 7.80 1h5yA1 ALA 238 HA 0.01 0.17 0.40 -0.75 4.34 4.17 1h5yA1 ALA 238 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1h5yA1 GLN 239 H 0.06 0.04 -0.23 -0.55 8.47 7.80 1h5yA1 GLN 239 HA 0.07 0.09 0.45 -0.75 4.36 4.21 1h5yA1 GLN 239 HB2 0.09 0.02 0.15 -0.04 2.15 2.37 1h5yA1 GLN 239 HB3 0.07 0.00 0.02 -0.04 2.02 2.07 1h5yA1 GLN 239 HG2 0.05 0.06 0.05 -0.04 2.40 2.52 1h5yA1 GLN 239 HG3 0.06 -0.04 0.06 -0.04 2.39 2.43 1h5yA1 GLN 239 HE21 0.04 0.08 0.04 -0.04 6.97 7.09 1h5yA1 GLN 239 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 1h5yA1 VAL 240 H 0.08 0.42 -0.30 -0.55 8.24 7.89 1h5yA1 VAL 240 HA 0.12 -0.04 0.38 -0.75 4.13 3.84 1h5yA1 VAL 240 HB -0.03 0.18 0.09 -0.04 2.12 2.33 1h5yA1 VAL 240 HG13 -0.32 -0.02 -0.18 -0.04 0.97 0.41 1h5yA1 VAL 240 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1h5yA1 LYS 241 H 0.03 0.69 -0.05 -0.55 8.42 8.53 1h5yA1 LYS 241 HA 0.04 -0.00 0.32 -0.75 4.32 3.92 1h5yA1 LYS 241 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 1h5yA1 LYS 241 HB3 0.02 -0.03 -0.10 -0.04 1.79 1.64 1h5yA1 LYS 241 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1h5yA1 LYS 241 HG3 -0.03 0.06 0.03 -0.04 1.46 1.48 1h5yA1 LYS 241 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1h5yA1 LYS 241 HD3 -0.01 0.08 -0.06 -0.04 1.68 1.66 1h5yA1 LYS 241 HE2 -0.02 -0.21 0.06 -0.04 2.99 2.78 1h5yA1 LYS 241 HE3 -0.05 -0.10 0.06 -0.04 2.99 2.85 1h5yA1 ARG 242 H 0.06 0.54 -0.18 -0.55 8.46 8.33 1h5yA1 ARG 242 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1h5yA1 ARG 242 HB2 0.07 0.05 0.16 -0.04 1.90 2.14 1h5yA1 ARG 242 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 1h5yA1 ARG 242 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1h5yA1 ARG 242 HG3 0.04 0.14 0.06 -0.04 1.67 1.86 1h5yA1 ARG 242 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1h5yA1 ARG 242 HD3 0.03 0.00 -0.00 -0.04 3.22 3.20 1h5yA1 TYR 243 H 0.20 0.49 -0.17 -0.55 8.29 8.26 1h5yA1 TYR 243 HA 0.03 0.02 0.40 -0.75 4.56 4.25 1h5yA1 TYR 243 HB2 0.05 -0.00 0.10 -0.04 3.06 3.17 1h5yA1 TYR 243 HB3 0.08 0.10 0.15 -0.04 2.98 3.27 1h5yA1 TYR 243 HD2 0.08 0.04 -0.11 -0.04 7.15 7.12 1h5yA1 TYR 243 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 1h5yA1 LEU 244 H 0.19 0.60 -0.13 -0.55 8.37 8.48 1h5yA1 LEU 244 HA 0.05 -0.04 0.38 -0.75 4.35 3.99 1h5yA1 LEU 244 HB2 0.08 0.10 0.05 -0.04 1.64 1.83 1h5yA1 LEU 244 HB3 0.09 0.01 -0.15 -0.04 1.64 1.55 1h5yA1 LEU 244 HG 0.28 0.11 -0.01 -0.04 1.64 1.97 1h5yA1 LEU 244 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.70 1h5yA1 LEU 244 HD23 0.32 -0.04 -0.20 -0.04 0.89 0.92 1h5yA1 LYS 245 H 0.03 0.69 -0.07 -0.55 8.42 8.52 1h5yA1 LYS 245 HA 0.02 0.22 0.45 -0.75 4.32 4.26 1h5yA1 LYS 245 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 1h5yA1 LYS 245 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1h5yA1 LYS 245 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1h5yA1 LYS 245 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1h5yA1 LYS 245 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1h5yA1 LYS 245 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1h5yA1 LYS 245 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1h5yA1 LYS 245 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1h5yA1 GLU 246 H -0.04 0.48 -0.29 -0.55 8.60 8.21 1h5yA1 GLU 246 HA -0.04 0.00 0.41 -0.75 4.29 3.92 1h5yA1 GLU 246 HB2 -0.03 0.17 0.17 -0.04 2.09 2.36 1h5yA1 GLU 246 HB3 -0.14 0.04 0.10 -0.04 1.99 1.95 1h5yA1 GLU 246 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 1h5yA1 GLU 246 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1h5yA1 ARG 247 H -0.15 0.34 -0.35 -0.55 8.46 7.74 1h5yA1 ARG 247 HA -0.13 0.11 0.69 -0.75 4.34 4.26 1h5yA1 ARG 247 HB2 -0.13 0.01 0.11 -0.04 1.90 1.85 1h5yA1 ARG 247 HB3 -0.29 -0.06 0.16 -0.04 1.80 1.56 1h5yA1 ARG 247 HG2 -0.40 -0.00 -0.09 -0.04 1.67 1.14 1h5yA1 ARG 247 HG3 -0.84 0.22 0.03 -0.04 1.67 1.04 1h5yA1 ARG 247 HD2 -0.55 -0.06 -0.03 -0.04 3.22 2.54 1h5yA1 ARG 247 HD3 -0.71 -0.09 -0.03 -0.04 3.22 2.35 1h5yA1 GLY 248 H -0.01 0.54 -0.44 -0.55 8.43 7.97 1h5yA1 GLY 248 HA2 0.02 0.01 0.26 -0.51 4.01 3.79 1h5yA1 GLY 248 HA3 0.04 0.05 0.47 -0.51 4.01 4.06 1h5yA1 VAL 249 H 0.05 0.46 -0.18 -0.55 8.24 8.02 1h5yA1 VAL 249 HA 0.03 0.20 0.64 -0.75 4.13 4.25 1h5yA1 VAL 249 HB 0.08 -0.10 -0.16 -0.04 2.12 1.89 1h5yA1 VAL 249 HG13 0.01 -0.00 -0.40 -0.04 0.97 0.53 1h5yA1 VAL 249 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.86 1h5yA1 GLU 250 H 0.03 0.68 0.26 -0.55 8.60 9.02 1h5yA1 GLU 250 HA 0.04 0.02 0.49 -0.75 4.29 4.08 1h5yA1 GLU 250 HB2 0.10 0.05 0.12 -0.04 2.09 2.31 1h5yA1 GLU 250 HB3 0.07 0.00 0.24 -0.04 1.99 2.26 1h5yA1 GLU 250 HG2 0.04 -0.04 -0.32 -0.04 2.34 1.98 1h5yA1 GLU 250 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.32 1h5yA1 VAL 251 H 0.02 0.24 0.26 -0.55 8.24 8.20 1h5yA1 VAL 251 HA 0.01 0.26 0.82 -0.75 4.13 4.46 1h5yA1 VAL 251 HB 0.00 0.00 -0.02 -0.04 2.12 2.07 1h5yA1 VAL 251 HG13 0.02 0.04 -0.28 -0.04 0.97 0.71 1h5yA1 VAL 251 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 1h5yA1 ARG 252 H -0.00 0.20 0.12 -0.55 8.46 8.23 1h5yA1 ARG 252 HA 0.01 0.05 0.59 -0.75 4.34 4.24 1h5yA1 ARG 252 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 1h5yA1 ARG 252 HB3 -0.01 0.05 0.25 -0.04 1.80 2.05 1h5yA1 ARG 252 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1h5yA1 ARG 252 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1h5yA1 ARG 252 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1h5yA1 ARG 252 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1h5yA1 ILE 253 H 0.01 0.22 0.12 -0.55 8.25 8.04 1h5yA1 ILE 253 HA 0.00 0.19 0.48 -0.75 4.18 4.10 1h5yA1 ILE 253 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1h5yA1 ILE 253 HG12 0.01 -0.01 -0.25 -0.04 1.49 1.20 1h5yA1 ILE 253 HG13 0.01 0.05 -0.06 -0.04 1.21 1.17 1h5yA1 ILE 253 HG23 0.01 -0.00 0.03 -0.04 0.93 0.92 1h5yA1 ILE 253 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74