============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 19 1.000 -32.264 -7.906 25.833 -99.200 -91.000 TYR 55 0.840 -35.828 4.850 2.289 -99.200 -91.000 PHE 64 1.000 -24.168 -1.962 2.162 -99.200 -91.000 HIS 77 0.900 -36.853 7.401 -7.775 -99.200 -91.000 PHE 91 1.000 -27.119 15.622 -2.110 -99.200 -91.000 HIS 96 0.900 -18.282 19.372 -3.257 -99.200 -91.000 TYR 102 0.840 -31.061 10.356 -12.897 -99.200 -91.000 HIS 120 0.900 -14.889 20.757 9.488 -99.200 -91.000 PHE 190 1.000 -25.612 9.118 8.271 -99.200 -91.000 PHE 202 1.000 -6.330 -4.696 -2.566 -99.200 -91.000 PHE 216 1.000 -22.540 -3.116 15.347 -99.200 -91.000 TYR 217 0.840 -25.002 4.756 17.075 -99.200 -91.000 PHE 254 1.000 -30.149 -11.131 6.651 -99.200 -91.000 TYR 260 0.840 -37.886 -3.777 -13.170 -99.200 -91.000 TYR 263 0.840 -29.152 3.495 -18.477 -99.200 -91.000 TYR 271 0.840 -39.511 -0.825 -17.501 -99.200 -91.000 PHE 274 1.000 -46.264 -4.163 -18.692 -99.200 -91.000 TRP 289 1.040 -52.484 -7.312 -28.940 -99.200 -91.000 TRP6 289 1.020 -53.136 -5.090 -29.409 -99.200 -91.000 TYR 290 0.840 -48.069 -7.290 -21.775 -99.200 -91.000 TYR 291 0.840 -56.381 -7.671 -23.396 -99.200 -91.000 TYR 292 0.840 -56.425 -4.052 -13.388 -99.200 -91.000 PHE 312 1.000 -54.609 1.943 -20.486 -99.200 -91.000 TYR 331 0.840 -46.084 -8.926 -2.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hr8A1 GLU 4 HA 0.00 0.04 0.24 -0.75 4.29 3.82 3hr8A1 GLU 4 HB2 0.00 -0.02 0.12 -0.04 2.09 2.14 3hr8A1 GLU 4 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 3hr8A1 GLU 4 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3hr8A1 GLU 4 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 3hr8A1 LYS 5 H 0.00 0.21 0.14 -0.55 8.42 8.22 3hr8A1 LYS 5 HA 0.01 0.11 0.54 -0.75 4.32 4.22 3hr8A1 LYS 5 HB2 0.00 0.06 0.13 -0.04 1.87 2.03 3hr8A1 LYS 5 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 3hr8A1 LYS 5 HG2 0.00 0.06 -0.00 -0.04 1.46 1.48 3hr8A1 LYS 5 HG3 0.00 -0.07 -0.10 -0.04 1.46 1.26 3hr8A1 LYS 5 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 3hr8A1 LYS 5 HD3 0.00 0.07 0.02 -0.04 1.68 1.73 3hr8A1 LYS 5 HE2 0.01 -0.15 0.01 -0.04 2.99 2.82 3hr8A1 LYS 5 HE3 0.01 0.07 -0.00 -0.04 2.99 3.02 3hr8A1 GLN 6 H 0.00 0.21 -0.04 -0.55 8.47 8.09 3hr8A1 GLN 6 HA 0.00 0.07 0.47 -0.75 4.36 4.14 3hr8A1 GLN 6 HB2 0.00 0.04 0.05 -0.04 2.15 2.20 3hr8A1 GLN 6 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 3hr8A1 GLN 6 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 3hr8A1 GLN 6 HG3 0.00 0.04 -0.21 -0.04 2.39 2.18 3hr8A1 GLN 6 HE21 0.00 0.02 0.02 -0.04 6.97 6.96 3hr8A1 GLN 6 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 3hr8A1 LYS 7 H 0.00 0.18 -0.48 -0.55 8.42 7.56 3hr8A1 LYS 7 HA 0.01 0.05 0.42 -0.75 4.32 4.03 3hr8A1 LYS 7 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 3hr8A1 LYS 7 HB3 0.01 0.17 0.07 -0.04 1.79 1.99 3hr8A1 LYS 7 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3hr8A1 LYS 7 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 3hr8A1 LYS 7 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 3hr8A1 LYS 7 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 3hr8A1 LYS 7 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 3hr8A1 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3hr8A1 LYS 8 H 0.01 0.26 -0.21 -0.55 8.42 7.93 3hr8A1 LYS 8 HA 0.01 0.08 0.60 -0.75 4.32 4.25 3hr8A1 LYS 8 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 3hr8A1 LYS 8 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 3hr8A1 LYS 8 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 3hr8A1 LYS 8 HG3 0.01 -0.06 0.12 -0.04 1.46 1.48 3hr8A1 LYS 8 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3hr8A1 LYS 8 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3hr8A1 LYS 8 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 3hr8A1 LYS 8 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 3hr8A1 SER 9 H 0.01 0.75 0.11 -0.55 8.46 8.79 3hr8A1 SER 9 HA 0.01 0.04 0.53 -0.75 4.49 4.32 3hr8A1 SER 9 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3hr8A1 SER 9 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3hr8A1 VAL 10 H 0.01 0.56 -0.17 -0.55 8.24 8.09 3hr8A1 VAL 10 HA 0.01 0.05 0.55 -0.75 4.13 3.98 3hr8A1 VAL 10 HB 0.01 0.11 0.07 -0.04 2.12 2.27 3hr8A1 VAL 10 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 3hr8A1 VAL 10 HG23 0.01 0.09 0.07 -0.04 0.95 1.07 3hr8A1 LEU 11 H 0.01 0.25 -0.40 -0.55 8.37 7.68 3hr8A1 LEU 11 HA 0.01 0.02 0.44 -0.75 4.35 4.07 3hr8A1 LEU 11 HB2 0.01 0.13 0.21 -0.04 1.64 1.95 3hr8A1 LEU 11 HB3 0.01 0.04 0.39 -0.04 1.64 2.04 3hr8A1 LEU 11 HG 0.02 -0.01 -0.20 -0.04 1.64 1.40 3hr8A1 LEU 11 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3hr8A1 LEU 11 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 3hr8A1 GLU 12 H 0.01 1.28 0.26 -0.55 8.60 9.60 3hr8A1 GLU 12 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 3hr8A1 GLU 12 HB2 0.01 0.01 0.15 -0.04 2.09 2.23 3hr8A1 GLU 12 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3hr8A1 GLU 12 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 3hr8A1 GLU 12 HG3 0.01 0.13 0.12 -0.04 2.34 2.56 3hr8A1 LYS 13 H 0.01 0.53 -0.40 -0.55 8.42 8.01 3hr8A1 LYS 13 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 3hr8A1 LYS 13 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 3hr8A1 LYS 13 HB3 0.01 0.12 0.21 -0.04 1.79 2.09 3hr8A1 LYS 13 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 3hr8A1 LYS 13 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 3hr8A1 LYS 13 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 3hr8A1 LYS 13 HD3 0.01 0.07 -1.07 -0.04 1.68 0.65 3hr8A1 LYS 13 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 3hr8A1 LYS 13 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3hr8A1 ALA 14 H 0.02 0.53 -0.22 -0.55 8.40 8.18 3hr8A1 ALA 14 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 3hr8A1 ALA 14 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 3hr8A1 LEU 15 H 0.02 0.68 -0.01 -0.55 8.37 8.51 3hr8A1 LEU 15 HA 0.04 -0.00 0.43 -0.75 4.35 4.06 3hr8A1 LEU 15 HB2 0.02 0.05 0.14 -0.04 1.64 1.82 3hr8A1 LEU 15 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 3hr8A1 LEU 15 HG 0.03 -0.00 -0.12 -0.04 1.64 1.51 3hr8A1 LEU 15 HD13 0.03 0.02 -0.06 -0.04 0.93 0.87 3hr8A1 LEU 15 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3hr8A1 LYS 16 H 0.02 0.75 -0.09 -0.55 8.42 8.55 3hr8A1 LYS 16 HA 0.03 0.00 0.38 -0.75 4.32 3.97 3hr8A1 LYS 16 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 3hr8A1 LYS 16 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.71 3hr8A1 LYS 16 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 3hr8A1 LYS 16 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3hr8A1 LYS 16 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 3hr8A1 LYS 16 HD3 0.02 -0.03 0.09 -0.04 1.68 1.72 3hr8A1 LYS 16 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 3hr8A1 LYS 16 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3hr8A1 ARG 17 H 0.02 0.55 -0.16 -0.55 8.46 8.32 3hr8A1 ARG 17 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 3hr8A1 ARG 17 HB2 0.02 0.12 0.26 -0.04 1.90 2.25 3hr8A1 ARG 17 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 3hr8A1 ARG 17 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 3hr8A1 ARG 17 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 3hr8A1 ARG 17 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.15 3hr8A1 ARG 17 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 3hr8A1 ILE 18 H 0.06 0.57 -0.15 -0.55 8.25 8.19 3hr8A1 ILE 18 HA 0.16 -0.00 0.43 -0.75 4.18 4.01 3hr8A1 ILE 18 HB 0.10 0.12 0.15 -0.04 1.89 2.21 3hr8A1 ILE 18 HG12 0.15 -0.06 0.02 -0.04 1.49 1.56 3hr8A1 ILE 18 HG13 0.08 0.13 0.08 -0.04 1.21 1.46 3hr8A1 ILE 18 HG23 0.22 -0.02 -0.15 -0.04 0.93 0.95 3hr8A1 ILE 18 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 3hr8A1 GLU 19 H 0.07 0.69 -0.07 -0.55 8.60 8.74 3hr8A1 GLU 19 HA 0.12 -0.00 0.32 -0.75 4.29 3.97 3hr8A1 GLU 19 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 3hr8A1 GLU 19 HB3 0.04 0.06 0.18 -0.04 1.99 2.24 3hr8A1 GLU 19 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 3hr8A1 GLU 19 HG3 0.06 -0.12 0.17 -0.04 2.34 2.41 3hr8A1 GLU 20 H 0.03 0.85 -0.05 -0.55 8.60 8.88 3hr8A1 GLU 20 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 3hr8A1 GLU 20 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 3hr8A1 GLU 20 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 3hr8A1 GLU 20 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 3hr8A1 GLU 20 HG3 0.01 0.14 0.01 -0.04 2.34 2.46 3hr8A1 ASN 21 H -0.03 0.36 -0.48 -0.55 8.53 7.83 3hr8A1 ASN 21 HA -0.21 -0.00 0.62 -0.75 4.76 4.42 3hr8A1 ASN 21 HB2 -0.18 0.14 0.29 -0.04 2.88 3.09 3hr8A1 ASN 21 HB3 -1.02 -0.08 -0.00 -0.04 2.79 1.64 3hr8A1 ASN 21 HD21 -0.14 -0.09 0.03 -0.04 7.03 6.78 3hr8A1 ASN 21 HD22 -0.26 0.03 0.12 -0.04 7.74 7.59 3hr8A1 PHE 22 H 0.08 0.42 -0.04 -0.55 8.34 8.25 3hr8A1 PHE 22 HA 0.01 0.14 0.90 -0.75 4.62 4.91 3hr8A1 PHE 22 HB2 0.01 0.05 0.06 -0.04 3.15 3.23 3hr8A1 PHE 22 HB3 0.01 -0.04 0.13 -0.04 3.06 3.11 3hr8A1 PHE 22 HD2 0.00 0.11 0.03 -0.04 7.28 7.37 3hr8A1 PHE 22 HE2 -0.00 -0.06 -0.01 -0.04 7.38 7.27 3hr8A1 PHE 22 HZ -0.00 -0.07 -0.02 -0.04 7.32 7.19 3hr8A1 GLY 23 H 0.07 0.43 0.02 -0.55 8.43 8.41 3hr8A1 GLY 23 HA2 0.04 -0.06 0.33 -0.51 4.01 3.81 3hr8A1 GLY 23 HA3 0.07 0.20 0.88 -0.51 4.01 4.66 3hr8A1 LYS 24 H 0.04 0.08 0.16 -0.55 8.42 8.15 3hr8A1 LYS 24 HA 0.04 -0.04 0.45 -0.75 4.32 4.01 3hr8A1 LYS 24 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 3hr8A1 LYS 24 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 3hr8A1 LYS 24 HG2 0.03 0.17 -0.36 -0.04 1.46 1.26 3hr8A1 LYS 24 HG3 0.03 -0.09 0.03 -0.04 1.46 1.39 3hr8A1 LYS 24 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 3hr8A1 LYS 24 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3hr8A1 LYS 24 HE2 0.02 0.04 0.06 -0.04 2.99 3.07 3hr8A1 LYS 24 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 3hr8A1 GLY 25 H 0.04 0.05 0.21 -0.55 8.43 8.17 3hr8A1 GLY 25 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 3hr8A1 GLY 25 HA3 0.03 0.45 0.50 -0.51 4.01 4.48 3hr8A1 SER 26 H 0.06 0.38 -0.32 -0.55 8.46 8.04 3hr8A1 SER 26 HA 0.04 0.05 0.31 -0.75 4.49 4.14 3hr8A1 SER 26 HB2 0.12 -0.01 0.09 -0.04 3.95 4.11 3hr8A1 SER 26 HB3 0.09 -0.12 -0.11 -0.04 3.93 3.74 3hr8A1 ILE 27 H 0.05 0.20 -0.18 -0.55 8.25 7.77 3hr8A1 ILE 27 HA 0.02 0.13 0.45 -0.75 4.18 4.03 3hr8A1 ILE 27 HB 0.02 0.08 -0.13 -0.04 1.89 1.83 3hr8A1 ILE 27 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 3hr8A1 ILE 27 HG13 0.02 0.02 0.14 -0.04 1.21 1.35 3hr8A1 ILE 27 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.79 3hr8A1 ILE 27 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 3hr8A1 MET 28 H 0.03 0.29 0.16 -0.55 8.47 8.40 3hr8A1 MET 28 HA 0.03 0.13 0.77 -0.75 4.52 4.70 3hr8A1 MET 28 HB2 0.03 -0.02 -0.21 -0.04 2.15 1.91 3hr8A1 MET 28 HB3 0.03 0.07 -0.07 -0.04 2.03 2.01 3hr8A1 MET 28 HG2 0.02 0.01 -0.18 -0.04 2.63 2.44 3hr8A1 MET 28 HG3 0.03 -0.00 -0.64 -0.04 2.56 1.90 3hr8A1 MET 28 HE3 0.01 0.06 -0.23 -0.04 2.10 1.89 3hr8A1 ILE 29 H 0.03 0.22 0.15 -0.55 8.25 8.09 3hr8A1 ILE 29 HA 0.03 0.13 0.86 -0.75 4.18 4.44 3hr8A1 ILE 29 HB 0.02 0.04 0.18 -0.04 1.89 2.09 3hr8A1 ILE 29 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 3hr8A1 ILE 29 HG13 0.02 -0.00 -0.11 -0.04 1.21 1.08 3hr8A1 ILE 29 HG23 0.02 -0.05 -0.06 -0.04 0.93 0.80 3hr8A1 ILE 29 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 3hr8A1 LEU 30 H 0.04 0.16 0.11 -0.55 8.37 8.13 3hr8A1 LEU 30 HA 0.06 0.16 0.18 -0.75 4.35 3.99 3hr8A1 LEU 30 HB2 0.05 -0.06 0.15 -0.04 1.64 1.73 3hr8A1 LEU 30 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 3hr8A1 LEU 30 HG 0.13 -0.01 0.01 -0.04 1.64 1.72 3hr8A1 LEU 30 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3hr8A1 LEU 30 HD23 0.19 0.01 -0.01 -0.04 0.89 1.04 3hr8A1 GLY 31 H 0.03 -0.04 -0.29 -0.55 8.43 7.58 3hr8A1 GLY 31 HA2 0.03 0.19 0.56 -0.51 4.01 4.28 3hr8A1 GLY 31 HA3 0.03 -0.04 0.26 -0.51 4.01 3.74 3hr8A1 ASP 32 H 0.03 0.54 -0.40 -0.55 8.40 8.02 3hr8A1 ASP 32 HA 0.02 0.10 0.47 -0.75 4.63 4.46 3hr8A1 ASP 32 HB2 0.02 0.10 0.24 -0.04 2.71 3.03 3hr8A1 ASP 32 HB3 0.02 0.02 0.26 -0.04 2.70 2.96 3hr8A1 GLU 33 H 0.03 0.45 -0.01 -0.55 8.60 8.52 3hr8A1 GLU 33 HA 0.03 0.14 0.64 -0.75 4.29 4.35 3hr8A1 GLU 33 HB2 0.04 0.02 0.23 -0.04 2.09 2.34 3hr8A1 GLU 33 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 3hr8A1 GLU 33 HG2 0.06 0.01 0.03 -0.04 2.34 2.39 3hr8A1 GLU 33 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.23 3hr8A1 THR 34 H 0.02 0.44 -0.80 -0.55 8.28 7.38 3hr8A1 THR 34 HA 0.01 0.23 0.78 -0.75 4.39 4.66 3hr8A1 THR 34 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 3hr8A1 THR 34 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 3hr8A1 GLN 35 H 0.01 -0.03 -0.05 -0.55 8.47 7.85 3hr8A1 GLN 35 HA 0.01 0.03 0.29 -0.75 4.36 3.94 3hr8A1 GLN 35 HB2 0.01 -0.14 -0.02 -0.04 2.15 1.96 3hr8A1 GLN 35 HB3 0.01 0.40 -0.09 -0.04 2.02 2.30 3hr8A1 GLN 35 HG2 0.01 0.06 0.12 -0.04 2.40 2.55 3hr8A1 GLN 35 HG3 0.01 -0.13 0.04 -0.04 2.39 2.27 3hr8A1 GLN 35 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3hr8A1 GLN 35 HE22 0.01 -0.08 0.02 -0.04 7.69 7.60 3hr8A1 VAL 36 H 0.02 0.20 0.03 -0.55 8.24 7.94 3hr8A1 VAL 36 HA 0.02 -0.09 -0.17 -0.75 4.13 3.14 3hr8A1 VAL 36 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 3hr8A1 VAL 36 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 3hr8A1 VAL 36 HG23 0.01 0.12 -0.18 -0.04 0.95 0.86 3hr8A1 GLN 37 H 0.01 0.14 0.13 -0.55 8.47 8.21 3hr8A1 GLN 37 HA 0.01 0.16 0.72 -0.75 4.36 4.50 3hr8A1 GLN 37 HB2 0.01 -0.02 0.18 -0.04 2.15 2.28 3hr8A1 GLN 37 HB3 0.01 0.12 0.06 -0.04 2.02 2.17 3hr8A1 GLN 37 HG2 0.01 -0.07 0.09 -0.04 2.40 2.39 3hr8A1 GLN 37 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 3hr8A1 GLN 37 HE21 0.01 0.04 -0.07 -0.04 6.97 6.91 3hr8A1 GLN 37 HE22 0.01 -0.13 -0.09 -0.04 7.69 7.44 3hr8A1 PRO 38 HA 0.01 0.07 0.48 -0.51 4.44 4.49 3hr8A1 PRO 38 HB2 0.01 -0.09 0.02 -0.04 2.28 2.18 3hr8A1 PRO 38 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3hr8A1 PRO 38 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 3hr8A1 PRO 38 HG3 0.01 0.18 0.06 -0.04 2.03 2.25 3hr8A1 PRO 38 HD2 0.01 -0.05 0.26 -0.04 3.68 3.86 3hr8A1 PRO 38 HD3 0.01 0.47 0.37 -0.04 3.65 4.45 3hr8A1 VAL 39 H 0.01 0.25 0.19 -0.55 8.24 8.14 3hr8A1 VAL 39 HA 0.01 0.11 0.59 -0.75 4.13 4.09 3hr8A1 VAL 39 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 3hr8A1 VAL 39 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 3hr8A1 VAL 39 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3hr8A1 GLU 40 H 0.02 0.14 0.11 -0.55 8.60 8.32 3hr8A1 GLU 40 HA 0.01 0.07 0.54 -0.75 4.29 4.16 3hr8A1 GLU 40 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 3hr8A1 GLU 40 HB3 0.02 0.03 0.05 -0.04 1.99 2.06 3hr8A1 GLU 40 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3hr8A1 GLU 40 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 3hr8A1 VAL 41 H 0.01 0.20 0.19 -0.55 8.24 8.10 3hr8A1 VAL 41 HA 0.04 0.20 0.79 -0.75 4.13 4.41 3hr8A1 VAL 41 HB -0.00 -0.14 -0.56 -0.04 2.12 1.37 3hr8A1 VAL 41 HG13 0.01 0.02 -0.66 -0.04 0.97 0.30 3hr8A1 VAL 41 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.59 3hr8A1 ILE 42 H 0.09 0.62 0.16 -0.55 8.25 8.57 3hr8A1 ILE 42 HA 0.04 0.19 0.78 -0.75 4.18 4.44 3hr8A1 ILE 42 HB 0.16 -0.07 0.11 -0.04 1.89 2.05 3hr8A1 ILE 42 HG12 0.04 0.04 -0.03 -0.04 1.49 1.50 3hr8A1 ILE 42 HG13 0.05 -0.01 -0.23 -0.04 1.21 0.98 3hr8A1 ILE 42 HG23 0.08 0.04 -0.16 -0.04 0.93 0.86 3hr8A1 ILE 42 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 3hr8A1 PRO 43 HA -0.09 0.22 0.47 -0.51 4.44 4.53 3hr8A1 PRO 43 HB2 -0.01 -0.07 -0.06 -0.04 2.28 2.10 3hr8A1 PRO 43 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 3hr8A1 PRO 43 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 3hr8A1 PRO 43 HG3 -0.01 0.14 0.05 -0.04 2.03 2.17 3hr8A1 PRO 43 HD2 0.02 0.09 0.10 -0.04 3.68 3.85 3hr8A1 PRO 43 HD3 0.01 0.34 0.14 -0.04 3.65 4.11 3hr8A1 THR 44 H -0.16 0.12 0.09 -0.55 8.28 7.78 3hr8A1 THR 44 HA -0.02 0.25 0.46 -0.75 4.39 4.34 3hr8A1 THR 44 HB -0.15 0.00 -0.03 -0.04 4.32 4.10 3hr8A1 THR 44 HG23 -0.90 0.04 -0.19 -0.04 1.22 0.13 3hr8A1 GLY 45 H -0.05 0.10 -0.21 -0.55 8.43 7.72 3hr8A1 GLY 45 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 3hr8A1 GLY 45 HA3 -0.01 0.20 0.65 -0.51 4.01 4.33 3hr8A1 SER 46 H -0.12 0.08 -0.32 -0.55 8.46 7.56 3hr8A1 SER 46 HA -0.11 0.24 0.83 -0.75 4.49 4.69 3hr8A1 SER 46 HB2 -0.16 0.13 -0.14 -0.04 3.95 3.74 3hr8A1 SER 46 HB3 -0.12 0.01 -0.05 -0.04 3.93 3.73 3hr8A1 LEU 47 H -0.05 0.23 0.03 -0.55 8.37 8.03 3hr8A1 LEU 47 HA -0.07 0.15 0.45 -0.75 4.35 4.13 3hr8A1 LEU 47 HB2 -0.03 0.06 0.04 -0.04 1.64 1.66 3hr8A1 LEU 47 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.57 3hr8A1 LEU 47 HG -0.06 0.03 -0.28 -0.04 1.64 1.29 3hr8A1 LEU 47 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3hr8A1 LEU 47 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3hr8A1 ALA 48 H -0.08 0.05 -0.11 -0.55 8.40 7.72 3hr8A1 ALA 48 HA -0.14 0.19 0.45 -0.75 4.34 4.09 3hr8A1 ALA 48 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.25 3hr8A1 ILE 49 H -0.12 -0.01 -0.37 -0.55 8.25 7.20 3hr8A1 ILE 49 HA -0.11 0.11 0.37 -0.75 4.18 3.79 3hr8A1 ILE 49 HB -0.13 -0.02 -0.07 -0.04 1.89 1.62 3hr8A1 ILE 49 HG12 -0.09 0.06 -0.14 -0.04 1.49 1.28 3hr8A1 ILE 49 HG13 -0.11 -0.13 -0.16 -0.04 1.21 0.78 3hr8A1 ILE 49 HG23 -0.13 0.03 -0.22 -0.04 0.93 0.57 3hr8A1 ILE 49 HD13 -0.07 0.01 -0.18 -0.04 0.88 0.60 3hr8A1 ASP 50 H -0.13 0.46 -0.26 -0.55 8.40 7.93 3hr8A1 ASP 50 HA -0.15 -0.03 0.13 -0.75 4.63 3.83 3hr8A1 ASP 50 HB2 -0.09 0.09 0.10 -0.04 2.71 2.77 3hr8A1 ASP 50 HB3 -0.08 0.07 -0.10 -0.04 2.70 2.55 3hr8A1 ILE 51 H -0.14 0.37 -0.43 -0.55 8.25 7.50 3hr8A1 ILE 51 HA -0.11 0.11 0.32 -0.75 4.18 3.75 3hr8A1 ILE 51 HB -0.26 0.04 0.15 -0.04 1.89 1.78 3hr8A1 ILE 51 HG12 -0.21 0.05 -0.04 -0.04 1.49 1.25 3hr8A1 ILE 51 HG13 -0.16 0.05 0.01 -0.04 1.21 1.06 3hr8A1 ILE 51 HG23 -0.55 0.02 -0.10 -0.04 0.93 0.25 3hr8A1 ILE 51 HD13 -0.48 -0.04 -0.10 -0.04 0.88 0.21 3hr8A1 ALA 52 H -0.13 0.36 -0.14 -0.55 8.40 7.94 3hr8A1 ALA 52 HA -0.07 0.08 0.24 -0.75 4.34 3.83 3hr8A1 ALA 52 HB3 -0.08 -0.03 -0.09 -0.04 1.41 1.18 3hr8A1 THR 53 H -0.09 0.44 -0.35 -0.55 8.28 7.73 3hr8A1 THR 53 HA -0.05 0.04 0.39 -0.75 4.39 4.01 3hr8A1 THR 53 HB -0.06 0.08 0.06 -0.04 4.32 4.36 3hr8A1 THR 53 HG23 -0.16 0.05 -0.15 -0.04 1.22 0.92 3hr8A1 GLY 54 H -0.05 0.46 -0.51 -0.55 8.43 7.79 3hr8A1 GLY 54 HA2 -0.00 0.11 0.35 -0.51 4.01 3.96 3hr8A1 GLY 54 HA3 -0.01 0.09 0.38 -0.51 4.01 3.97 3hr8A1 VAL 55 H -0.03 0.06 -0.81 -0.55 8.24 6.91 3hr8A1 VAL 55 HA -0.00 0.31 0.79 -0.75 4.13 4.47 3hr8A1 VAL 55 HB -0.00 -0.07 0.00 -0.04 2.12 2.01 3hr8A1 VAL 55 HG13 0.01 0.04 -0.20 -0.04 0.97 0.77 3hr8A1 VAL 55 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.72 3hr8A1 GLY 56 H -0.05 0.21 -0.17 -0.55 8.43 7.87 3hr8A1 GLY 56 HA2 -0.06 -0.06 0.14 -0.51 4.01 3.52 3hr8A1 GLY 56 HA3 -0.03 0.15 0.38 -0.51 4.01 4.00 3hr8A1 GLY 57 H -0.10 0.21 -0.18 -0.55 8.43 7.80 3hr8A1 GLY 57 HA2 -0.30 -0.21 0.14 -0.51 4.01 3.13 3hr8A1 GLY 57 HA3 -0.12 0.19 0.21 -0.51 4.01 3.78 3hr8A1 TYR 58 H -0.18 0.61 0.09 -0.55 8.29 8.25 3hr8A1 TYR 58 HA 0.01 0.12 0.64 -0.75 4.56 4.57 3hr8A1 TYR 58 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 3hr8A1 TYR 58 HB3 0.01 0.05 -0.09 -0.04 2.98 2.92 3hr8A1 TYR 58 HD2 0.01 0.13 -0.10 -0.04 7.15 7.15 3hr8A1 TYR 58 HE2 0.00 -0.00 -0.11 -0.04 6.85 6.70 3hr8A1 PRO 59 HA 0.05 0.22 0.44 -0.51 4.44 4.64 3hr8A1 PRO 59 HB2 0.05 0.17 -0.12 -0.04 2.28 2.34 3hr8A1 PRO 59 HB3 0.04 0.02 -0.04 -0.04 2.02 2.01 3hr8A1 PRO 59 HG2 0.08 -0.03 -0.01 -0.04 2.03 2.03 3hr8A1 PRO 59 HG3 0.05 0.02 -0.03 -0.04 2.03 2.04 3hr8A1 PRO 59 HD2 0.16 -0.04 0.13 -0.04 3.68 3.89 3hr8A1 PRO 59 HD3 0.06 0.25 0.14 -0.04 3.65 4.06 3hr8A1 ARG 60 H 0.04 0.52 0.20 -0.55 8.46 8.67 3hr8A1 ARG 60 HA 0.04 -0.01 0.19 -0.75 4.34 3.81 3hr8A1 ARG 60 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 3hr8A1 ARG 60 HB3 0.03 0.03 -0.03 -0.04 1.80 1.78 3hr8A1 ARG 60 HG2 0.03 0.04 -0.06 -0.04 1.67 1.64 3hr8A1 ARG 60 HG3 0.03 -0.08 -0.25 -0.04 1.67 1.33 3hr8A1 ARG 60 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.09 3hr8A1 ARG 60 HD3 0.02 0.08 0.09 -0.04 3.22 3.37 3hr8A1 GLY 61 H 0.03 0.44 -0.08 -0.55 8.43 8.27 3hr8A1 GLY 61 HA2 0.03 0.15 0.36 -0.51 4.01 4.04 3hr8A1 GLY 61 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 3hr8A1 ARG 62 H 0.04 0.24 0.05 -0.55 8.46 8.24 3hr8A1 ARG 62 HA 0.06 0.16 0.88 -0.75 4.34 4.69 3hr8A1 ARG 62 HB2 0.07 0.08 -0.10 -0.04 1.90 1.91 3hr8A1 ARG 62 HB3 0.07 -0.13 0.09 -0.04 1.80 1.79 3hr8A1 ARG 62 HG2 0.05 0.21 -0.66 -0.04 1.67 1.22 3hr8A1 ARG 62 HG3 0.05 -0.09 -0.16 -0.04 1.67 1.43 3hr8A1 ARG 62 HD2 0.06 -0.09 0.02 -0.04 3.22 3.16 3hr8A1 ARG 62 HD3 0.05 0.28 -0.02 -0.04 3.22 3.49 3hr8A1 ILE 63 H 0.09 0.22 0.21 -0.55 8.25 8.22 3hr8A1 ILE 63 HA 0.11 0.25 0.92 -0.75 4.18 4.70 3hr8A1 ILE 63 HB 0.12 0.08 0.00 -0.04 1.89 2.05 3hr8A1 ILE 63 HG12 0.19 -0.03 -0.10 -0.04 1.49 1.51 3hr8A1 ILE 63 HG13 0.09 0.04 -0.12 -0.04 1.21 1.18 3hr8A1 ILE 63 HG23 0.24 -0.03 -0.18 -0.04 0.93 0.92 3hr8A1 ILE 63 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.76 3hr8A1 VAL 64 H 0.12 0.70 0.47 -0.55 8.24 8.99 3hr8A1 VAL 64 HA 0.09 0.25 1.01 -0.75 4.13 4.73 3hr8A1 VAL 64 HB -0.07 -0.08 0.02 -0.04 2.12 1.96 3hr8A1 VAL 64 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 3hr8A1 VAL 64 HG23 0.11 0.01 -0.23 -0.04 0.95 0.80 3hr8A1 GLU 65 H 0.11 0.69 0.40 -0.55 8.60 9.26 3hr8A1 GLU 65 HA 0.18 0.22 1.06 -0.75 4.29 4.99 3hr8A1 GLU 65 HB2 0.07 0.03 -0.00 -0.04 2.09 2.15 3hr8A1 GLU 65 HB3 0.13 -0.00 0.15 -0.04 1.99 2.22 3hr8A1 GLU 65 HG2 0.30 -0.06 -0.38 -0.04 2.34 2.16 3hr8A1 GLU 65 HG3 0.14 0.03 -0.05 -0.04 2.34 2.42 3hr8A1 ILE 66 H 0.14 0.66 0.32 -0.55 8.25 8.82 3hr8A1 ILE 66 HA 0.04 0.25 0.99 -0.75 4.18 4.71 3hr8A1 ILE 66 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 3hr8A1 ILE 66 HG12 0.07 0.10 -0.16 -0.04 1.49 1.46 3hr8A1 ILE 66 HG13 0.02 -0.01 -0.34 -0.04 1.21 0.84 3hr8A1 ILE 66 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3hr8A1 ILE 66 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.66 3hr8A1 PHE 67 H -0.26 0.76 0.40 -0.55 8.34 8.69 3hr8A1 PHE 67 HA 0.03 0.23 1.08 -0.75 4.62 5.20 3hr8A1 PHE 67 HB2 0.01 -0.03 -0.10 -0.04 3.15 2.99 3hr8A1 PHE 67 HB3 0.01 -0.03 -0.20 -0.04 3.06 2.80 3hr8A1 PHE 67 HD2 0.00 -0.04 -0.26 -0.04 7.28 6.95 3hr8A1 PHE 67 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.17 3hr8A1 PHE 67 HZ -0.00 0.06 -0.11 -0.04 7.32 7.22 3hr8A1 GLY 68 H 0.20 0.40 0.29 -0.55 8.43 8.77 3hr8A1 GLY 68 HA2 0.07 0.07 0.40 -0.51 4.01 4.04 3hr8A1 GLY 68 HA3 -0.02 0.21 0.65 -0.51 4.01 4.34 3hr8A1 GLN 69 H 0.03 0.25 0.20 -0.55 8.47 8.40 3hr8A1 GLN 69 HA 0.05 -0.10 0.51 -0.75 4.36 4.06 3hr8A1 GLN 69 HB2 0.02 0.03 0.08 -0.04 2.15 2.25 3hr8A1 GLN 69 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 3hr8A1 GLN 69 HG2 0.04 0.00 -0.04 -0.04 2.40 2.36 3hr8A1 GLN 69 HG3 0.04 -0.02 0.08 -0.04 2.39 2.45 3hr8A1 GLN 69 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 3hr8A1 GLN 69 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 3hr8A1 GLU 70 H 0.03 0.10 0.17 -0.55 8.60 8.36 3hr8A1 GLU 70 HA 0.03 -0.01 0.53 -0.75 4.29 4.08 3hr8A1 GLU 70 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 3hr8A1 GLU 70 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 3hr8A1 GLU 70 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 3hr8A1 GLU 70 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 3hr8A1 SER 71 H 0.02 0.06 0.15 -0.55 8.46 8.14 3hr8A1 SER 71 HA 0.00 -0.06 0.29 -0.75 4.49 3.98 3hr8A1 SER 71 HB2 0.00 0.28 -0.10 -0.04 3.95 4.09 3hr8A1 SER 71 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 3hr8A1 SER 72 H 0.02 0.37 -0.39 -0.55 8.46 7.92 3hr8A1 SER 72 HA 0.02 0.14 0.50 -0.75 4.49 4.39 3hr8A1 SER 72 HB2 -0.01 0.08 -0.24 -0.04 3.95 3.74 3hr8A1 SER 72 HB3 0.01 -0.06 0.09 -0.04 3.93 3.93 3hr8A1 GLY 73 H 0.03 -0.08 -0.23 -0.55 8.43 7.60 3hr8A1 GLY 73 HA2 0.06 -0.00 0.18 -0.51 4.01 3.74 3hr8A1 GLY 73 HA3 0.04 0.33 0.60 -0.51 4.01 4.47 3hr8A1 LYS 74 H 0.02 0.15 -0.12 -0.55 8.42 7.92 3hr8A1 LYS 74 HA 0.02 0.16 0.34 -0.75 4.32 4.09 3hr8A1 LYS 74 HB2 0.03 0.09 -0.10 -0.04 1.87 1.86 3hr8A1 LYS 74 HB3 0.01 0.10 -0.11 -0.04 1.79 1.75 3hr8A1 LYS 74 HG2 0.04 -0.19 -0.02 -0.04 1.46 1.24 3hr8A1 LYS 74 HG3 0.05 0.00 -0.24 -0.04 1.46 1.23 3hr8A1 LYS 74 HD2 0.07 0.01 -0.06 -0.04 1.69 1.67 3hr8A1 LYS 74 HD3 0.05 0.03 -0.17 -0.04 1.68 1.55 3hr8A1 LYS 74 HE2 0.07 0.12 -0.12 -0.04 2.99 3.02 3hr8A1 LYS 74 HE3 0.05 0.11 -0.32 -0.04 2.99 2.79 3hr8A1 THR 75 H 0.04 -0.01 -0.28 -0.55 8.28 7.48 3hr8A1 THR 75 HA 0.03 0.13 0.38 -0.75 4.39 4.18 3hr8A1 THR 75 HB 0.05 -0.04 -0.02 -0.04 4.32 4.27 3hr8A1 THR 75 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 3hr8A1 THR 76 H 0.10 0.03 -0.29 -0.55 8.28 7.57 3hr8A1 THR 76 HA 0.13 0.06 0.39 -0.75 4.39 4.21 3hr8A1 THR 76 HB 0.14 0.16 0.06 -0.04 4.32 4.64 3hr8A1 THR 76 HG23 0.25 0.02 -0.12 -0.04 1.22 1.33 3hr8A1 LEU 77 H 0.08 0.45 -0.24 -0.55 8.37 8.12 3hr8A1 LEU 77 HA 0.14 0.06 0.29 -0.75 4.35 4.10 3hr8A1 LEU 77 HB2 0.05 -0.01 0.06 -0.04 1.64 1.70 3hr8A1 LEU 77 HB3 0.09 0.05 -0.19 -0.04 1.64 1.55 3hr8A1 LEU 77 HG 0.05 0.02 -0.15 -0.04 1.64 1.52 3hr8A1 LEU 77 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 3hr8A1 LEU 77 HD23 0.03 -0.03 -0.21 -0.04 0.89 0.63 3hr8A1 ALA 78 H 0.03 0.43 -0.26 -0.55 8.40 8.06 3hr8A1 ALA 78 HA -0.03 0.07 0.37 -0.75 4.34 4.00 3hr8A1 ALA 78 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 3hr8A1 LEU 79 H -0.05 0.47 -0.21 -0.55 8.37 8.04 3hr8A1 LEU 79 HA -0.18 0.01 0.41 -0.75 4.35 3.84 3hr8A1 LEU 79 HB2 -0.17 0.08 0.07 -0.04 1.64 1.57 3hr8A1 LEU 79 HB3 -0.25 -0.01 -0.05 -0.04 1.64 1.30 3hr8A1 LEU 79 HG -0.10 0.18 -0.02 -0.04 1.64 1.66 3hr8A1 LEU 79 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 3hr8A1 LEU 79 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 3hr8A1 HIS 80 H 0.04 0.51 -0.20 -0.55 8.41 8.22 3hr8A1 HIS 80 HA -0.04 0.03 0.47 -0.75 4.63 4.34 3hr8A1 HIS 80 HB2 0.02 0.08 0.14 -0.04 3.26 3.46 3hr8A1 HIS 80 HB3 0.01 0.13 0.04 -0.04 3.20 3.34 3hr8A1 HIS 80 HD2 -0.01 0.04 -0.14 -0.04 6.97 6.82 3hr8A1 HIS 80 HE1 -0.03 0.16 0.05 -0.04 7.75 7.89 3hr8A1 ALA 81 H 0.08 0.36 -0.31 -0.55 8.40 7.99 3hr8A1 ALA 81 HA 0.18 0.13 0.34 -0.75 4.34 4.24 3hr8A1 ALA 81 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3hr8A1 ILE 82 H -0.04 0.44 -0.17 -0.55 8.25 7.92 3hr8A1 ILE 82 HA -0.03 0.03 0.39 -0.75 4.18 3.82 3hr8A1 ILE 82 HB -0.11 0.13 0.11 -0.04 1.89 1.98 3hr8A1 ILE 82 HG12 -0.06 -0.00 -0.08 -0.04 1.49 1.31 3hr8A1 ILE 82 HG13 -0.09 0.07 -0.00 -0.04 1.21 1.15 3hr8A1 ILE 82 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.59 3hr8A1 ILE 82 HD13 -0.24 -0.04 -0.11 -0.04 0.88 0.45 3hr8A1 ALA 83 H -0.06 0.53 -0.24 -0.55 8.40 8.09 3hr8A1 ALA 83 HA -0.04 -0.05 0.26 -0.75 4.34 3.76 3hr8A1 ALA 83 HB3 -0.07 0.02 -0.12 -0.04 1.41 1.21 3hr8A1 GLU 84 H 0.04 0.62 -0.31 -0.55 8.60 8.40 3hr8A1 GLU 84 HA 0.03 -0.01 0.37 -0.75 4.29 3.91 3hr8A1 GLU 84 HB2 0.08 0.18 0.01 -0.04 2.09 2.31 3hr8A1 GLU 84 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.86 3hr8A1 GLU 84 HG2 0.09 0.19 -0.15 -0.04 2.34 2.42 3hr8A1 GLU 84 HG3 0.05 -0.17 -0.60 -0.04 2.34 1.58 3hr8A1 ALA 85 H 0.03 0.54 -0.20 -0.55 8.40 8.21 3hr8A1 ALA 85 HA 0.02 0.05 0.36 -0.75 4.34 4.02 3hr8A1 ALA 85 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3hr8A1 GLN 86 H -0.00 0.43 -0.31 -0.55 8.47 8.05 3hr8A1 GLN 86 HA -0.00 0.28 0.40 -0.75 4.36 4.28 3hr8A1 GLN 86 HB2 -0.02 0.09 0.14 -0.04 2.15 2.33 3hr8A1 GLN 86 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3hr8A1 GLN 86 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 3hr8A1 GLN 86 HG3 -0.02 0.19 -0.02 -0.04 2.39 2.51 3hr8A1 GLN 86 HE21 -0.02 0.20 -0.00 -0.04 6.97 7.11 3hr8A1 GLN 86 HE22 -0.01 0.03 -0.12 -0.04 7.69 7.55 3hr8A1 LYS 87 H 0.00 0.58 -0.07 -0.55 8.42 8.38 3hr8A1 LYS 87 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 3hr8A1 LYS 87 HB2 0.00 0.20 0.18 -0.04 1.87 2.22 3hr8A1 LYS 87 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 3hr8A1 LYS 87 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 3hr8A1 LYS 87 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.46 3hr8A1 LYS 87 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 3hr8A1 LYS 87 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 3hr8A1 LYS 87 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 3hr8A1 LYS 87 HE3 0.01 0.07 -0.15 -0.04 2.99 2.87 3hr8A1 MET 88 H 0.01 0.47 -0.24 -0.55 8.47 8.16 3hr8A1 MET 88 HA 0.01 0.01 0.49 -0.75 4.52 4.26 3hr8A1 MET 88 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 3hr8A1 MET 88 HB3 0.01 -0.04 0.13 -0.04 2.03 2.09 3hr8A1 MET 88 HG2 0.01 -0.09 0.07 -0.04 2.63 2.58 3hr8A1 MET 88 HG3 0.02 0.35 0.13 -0.04 2.56 3.01 3hr8A1 MET 88 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 3hr8A1 GLY 89 H 0.00 0.49 -0.67 -0.55 8.43 7.71 3hr8A1 GLY 89 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 3hr8A1 GLY 89 HA3 0.00 0.06 0.76 -0.51 4.01 4.33 3hr8A1 GLY 90 H 0.00 0.33 0.07 -0.55 8.43 8.29 3hr8A1 GLY 90 HA2 0.00 0.13 0.64 -0.51 4.01 4.27 3hr8A1 GLY 90 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 3hr8A1 VAL 91 H 0.00 0.12 0.20 -0.55 8.24 8.01 3hr8A1 VAL 91 HA -0.00 0.19 0.92 -0.75 4.13 4.49 3hr8A1 VAL 91 HB -0.00 0.04 0.30 -0.04 2.12 2.42 3hr8A1 VAL 91 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3hr8A1 VAL 91 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 3hr8A1 ALA 92 H -0.00 0.24 0.18 -0.55 8.40 8.26 3hr8A1 ALA 92 HA -0.01 0.27 1.09 -0.75 4.34 4.95 3hr8A1 ALA 92 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 3hr8A1 ALA 93 H 0.00 0.67 0.45 -0.55 8.40 8.98 3hr8A1 ALA 93 HA 0.04 0.25 0.97 -0.75 4.34 4.84 3hr8A1 ALA 93 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.30 3hr8A1 PHE 94 H 0.12 0.74 0.26 -0.55 8.34 8.91 3hr8A1 PHE 94 HA -0.05 0.16 1.03 -0.75 4.62 5.01 3hr8A1 PHE 94 HB2 -0.03 0.01 -0.06 -0.04 3.15 3.03 3hr8A1 PHE 94 HB3 -0.02 0.05 0.19 -0.04 3.06 3.24 3hr8A1 PHE 94 HD2 -0.02 0.11 -0.01 -0.04 7.28 7.32 3hr8A1 PHE 94 HE2 0.00 -0.08 -0.07 -0.04 7.38 7.19 3hr8A1 PHE 94 HZ 0.02 -0.11 -0.05 -0.04 7.32 7.13 3hr8A1 ILE 95 H -0.02 0.84 0.33 -0.55 8.25 8.85 3hr8A1 ILE 95 HA -0.19 0.15 0.88 -0.75 4.18 4.26 3hr8A1 ILE 95 HB -0.12 -0.12 0.22 -0.04 1.89 1.82 3hr8A1 ILE 95 HG12 -0.07 0.07 -0.13 -0.04 1.49 1.32 3hr8A1 ILE 95 HG13 -0.10 0.01 -0.12 -0.04 1.21 0.97 3hr8A1 ILE 95 HG23 -0.09 -0.00 -0.12 -0.04 0.93 0.67 3hr8A1 ILE 95 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 3hr8A1 ASP 96 H -0.32 0.95 0.43 -0.55 8.40 8.91 3hr8A1 ASP 96 HA -0.55 0.12 0.78 -0.75 4.63 4.23 3hr8A1 ASP 96 HB2 -1.33 0.01 -0.03 -0.04 2.71 1.31 3hr8A1 ASP 96 HB3 -0.34 0.17 0.21 -0.04 2.70 2.70 3hr8A1 ALA 97 H -0.12 0.87 0.44 -0.55 8.40 9.04 3hr8A1 ALA 97 HA -0.09 0.30 0.92 -0.75 4.34 4.71 3hr8A1 ALA 97 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 3hr8A1 GLU 98 H -0.07 0.00 0.11 -0.55 8.60 8.10 3hr8A1 GLU 98 HA -0.14 0.30 0.95 -0.75 4.29 4.64 3hr8A1 GLU 98 HB2 0.07 -0.13 -0.01 -0.04 2.09 1.98 3hr8A1 GLU 98 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 3hr8A1 GLU 98 HG2 0.02 0.07 -0.30 -0.04 2.34 2.09 3hr8A1 GLU 98 HG3 0.06 -0.05 -0.13 -0.04 2.34 2.18 3hr8A1 HIS 99 H 0.13 -0.01 -0.04 -0.55 8.41 7.94 3hr8A1 HIS 99 HA -0.00 0.01 0.27 -0.75 4.63 4.16 3hr8A1 HIS 99 HB2 0.00 0.23 0.09 -0.04 3.26 3.54 3hr8A1 HIS 99 HB3 0.00 0.00 0.15 -0.04 3.20 3.31 3hr8A1 HIS 99 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 3hr8A1 HIS 99 HE1 -0.05 0.12 -0.05 -0.04 7.75 7.72 3hr8A1 ALA 100 H 0.15 -0.10 -0.12 -0.55 8.40 7.78 3hr8A1 ALA 100 HA 0.08 0.36 0.93 -0.75 4.34 4.94 3hr8A1 ALA 100 HB3 0.06 0.01 -0.11 -0.04 1.41 1.33 3hr8A1 LEU 101 H 0.17 -0.02 -0.03 -0.55 8.37 7.94 3hr8A1 LEU 101 HA 0.09 -0.04 0.28 -0.75 4.35 3.92 3hr8A1 LEU 101 HB2 0.31 -0.03 0.04 -0.04 1.64 1.92 3hr8A1 LEU 101 HB3 0.14 0.06 0.00 -0.04 1.64 1.81 3hr8A1 LEU 101 HG 0.05 -0.05 -0.50 -0.04 1.64 1.10 3hr8A1 LEU 101 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 3hr8A1 LEU 101 HD23 0.09 0.03 -0.13 -0.04 0.89 0.84 3hr8A1 ASP 102 H 0.07 0.09 0.09 -0.55 8.40 8.10 3hr8A1 ASP 102 HA 0.04 0.26 0.79 -0.75 4.63 4.97 3hr8A1 ASP 102 HB2 0.02 0.16 0.08 -0.04 2.71 2.94 3hr8A1 ASP 102 HB3 0.12 -0.08 0.21 -0.04 2.70 2.91 3hr8A1 PRO 103 HA 0.01 0.05 0.21 -0.51 4.44 4.21 3hr8A1 PRO 103 HB2 0.01 0.06 -0.07 -0.04 2.28 2.25 3hr8A1 PRO 103 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 3hr8A1 PRO 103 HG2 0.02 0.08 0.03 -0.04 2.03 2.12 3hr8A1 PRO 103 HG3 0.03 0.09 -0.01 -0.04 2.03 2.09 3hr8A1 PRO 103 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 3hr8A1 PRO 103 HD3 0.04 0.50 0.10 -0.04 3.65 4.26 3hr8A1 VAL 104 H 0.04 0.10 -0.30 -0.55 8.24 7.53 3hr8A1 VAL 104 HA 0.01 0.16 0.45 -0.75 4.13 4.00 3hr8A1 VAL 104 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 3hr8A1 VAL 104 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 3hr8A1 VAL 104 HG23 0.01 0.02 0.00 -0.04 0.95 0.95 3hr8A1 TYR 105 H 0.15 0.05 -0.13 -0.55 8.29 7.81 3hr8A1 TYR 105 HA -0.02 0.17 0.48 -0.75 4.56 4.43 3hr8A1 TYR 105 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 3hr8A1 TYR 105 HB3 -0.03 0.04 0.12 -0.04 2.98 3.07 3hr8A1 TYR 105 HD2 -0.02 0.04 -0.11 -0.04 7.15 7.03 3hr8A1 TYR 105 HE2 0.01 -0.10 -0.15 -0.04 6.85 6.57 3hr8A1 ALA 106 H 0.03 0.54 -0.13 -0.55 8.40 8.30 3hr8A1 ALA 106 HA -0.27 -0.00 0.27 -0.75 4.34 3.58 3hr8A1 ALA 106 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 3hr8A1 LYS 107 H -0.05 0.47 -0.26 -0.55 8.42 8.02 3hr8A1 LYS 107 HA -0.07 0.22 0.49 -0.75 4.32 4.20 3hr8A1 LYS 107 HB2 -0.03 -0.03 0.16 -0.04 1.87 1.93 3hr8A1 LYS 107 HB3 -0.03 0.06 0.17 -0.04 1.79 1.95 3hr8A1 LYS 107 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.29 3hr8A1 LYS 107 HG3 -0.03 0.02 0.10 -0.04 1.46 1.50 3hr8A1 LYS 107 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.60 3hr8A1 LYS 107 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 3hr8A1 LYS 107 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3hr8A1 LYS 107 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 3hr8A1 ASN 108 H -0.07 0.38 -0.16 -0.55 8.53 8.13 3hr8A1 ASN 108 HA -0.05 0.04 0.35 -0.75 4.76 4.35 3hr8A1 ASN 108 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 3hr8A1 ASN 108 HB3 -0.03 0.11 0.17 -0.04 2.79 3.00 3hr8A1 ASN 108 HD21 0.01 -0.13 -0.01 -0.04 7.03 6.86 3hr8A1 ASN 108 HD22 0.03 0.57 0.14 -0.04 7.74 8.44 3hr8A1 LEU 109 H -0.26 0.38 -0.28 -0.55 8.37 7.67 3hr8A1 LEU 109 HA -0.19 0.27 0.53 -0.75 4.35 4.21 3hr8A1 LEU 109 HB2 -0.69 -0.07 -0.09 -0.04 1.64 0.74 3hr8A1 LEU 109 HB3 -0.44 0.05 0.06 -0.04 1.64 1.27 3hr8A1 LEU 109 HG -0.72 -0.02 0.05 -0.04 1.64 0.91 3hr8A1 LEU 109 HD13 -0.60 -0.05 -0.10 -0.04 0.93 0.14 3hr8A1 LEU 109 HD23 -0.67 -0.00 -0.38 -0.04 0.89 -0.20 3hr8A1 GLY 110 H -0.16 0.26 -0.23 -0.55 8.43 7.76 3hr8A1 GLY 110 HA2 -0.07 0.07 0.16 -0.51 4.01 3.66 3hr8A1 GLY 110 HA3 -0.08 0.12 0.83 -0.51 4.01 4.36 3hr8A1 VAL 111 H -0.14 0.46 0.16 -0.55 8.24 8.17 3hr8A1 VAL 111 HA -0.08 0.06 0.48 -0.75 4.13 3.84 3hr8A1 VAL 111 HB -0.11 -0.06 -0.19 -0.04 2.12 1.72 3hr8A1 VAL 111 HG13 -0.07 -0.03 -0.37 -0.04 0.97 0.46 3hr8A1 VAL 111 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.69 3hr8A1 ASP 112 H -0.04 0.20 0.07 -0.55 8.40 8.08 3hr8A1 ASP 112 HA -0.03 0.14 0.74 -0.75 4.63 4.73 3hr8A1 ASP 112 HB2 -0.02 0.14 0.09 -0.04 2.71 2.88 3hr8A1 ASP 112 HB3 -0.02 0.02 0.19 -0.04 2.70 2.85 3hr8A1 LEU 113 H -0.03 0.29 0.03 -0.55 8.37 8.11 3hr8A1 LEU 113 HA -0.02 0.06 0.22 -0.75 4.35 3.86 3hr8A1 LEU 113 HB2 -0.01 0.01 0.08 -0.04 1.64 1.67 3hr8A1 LEU 113 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.61 3hr8A1 LEU 113 HG -0.03 0.08 -0.09 -0.04 1.64 1.56 3hr8A1 LEU 113 HD13 -0.01 0.07 0.04 -0.04 0.93 0.99 3hr8A1 LEU 113 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3hr8A1 LYS 114 H -0.01 0.05 -0.21 -0.55 8.42 7.70 3hr8A1 LYS 114 HA -0.00 0.07 0.28 -0.75 4.32 3.91 3hr8A1 LYS 114 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 3hr8A1 LYS 114 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 3hr8A1 LYS 114 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 3hr8A1 LYS 114 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 3hr8A1 LYS 114 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 3hr8A1 LYS 114 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 3hr8A1 LYS 114 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3hr8A1 LYS 114 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3hr8A1 SER 115 H -0.01 0.12 -0.35 -0.55 8.46 7.68 3hr8A1 SER 115 HA -0.00 0.15 0.55 -0.75 4.49 4.43 3hr8A1 SER 115 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 3hr8A1 SER 115 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 3hr8A1 LEU 116 H -0.00 0.19 -0.28 -0.55 8.37 7.73 3hr8A1 LEU 116 HA 0.01 0.04 0.45 -0.75 4.35 4.09 3hr8A1 LEU 116 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 3hr8A1 LEU 116 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 3hr8A1 LEU 116 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 3hr8A1 LEU 116 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 3hr8A1 LEU 116 HD23 0.03 0.06 -0.15 -0.04 0.89 0.79 3hr8A1 LEU 117 H 0.02 0.58 0.45 -0.55 8.37 8.87 3hr8A1 LEU 117 HA 0.01 0.13 0.77 -0.75 4.35 4.51 3hr8A1 LEU 117 HB2 0.01 -0.18 0.14 -0.04 1.64 1.58 3hr8A1 LEU 117 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 3hr8A1 LEU 117 HG 0.00 0.21 0.09 -0.04 1.64 1.91 3hr8A1 LEU 117 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3hr8A1 LEU 117 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 3hr8A1 ILE 118 H 0.00 0.28 0.22 -0.55 8.25 8.20 3hr8A1 ILE 118 HA 0.02 0.26 1.04 -0.75 4.18 4.74 3hr8A1 ILE 118 HB 0.07 0.03 -0.16 -0.04 1.89 1.79 3hr8A1 ILE 118 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.34 3hr8A1 ILE 118 HG13 -0.05 -0.04 -0.27 -0.04 1.21 0.80 3hr8A1 ILE 118 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 3hr8A1 ILE 118 HD13 -0.05 0.05 0.08 -0.04 0.88 0.91 3hr8A1 SER 119 H -0.11 0.62 0.42 -0.55 8.46 8.85 3hr8A1 SER 119 HA -0.06 0.14 0.64 -0.75 4.49 4.46 3hr8A1 SER 119 HB2 -0.05 0.10 -0.03 -0.04 3.95 3.93 3hr8A1 SER 119 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 3hr8A1 GLN 120 H -0.07 0.20 0.00 -0.55 8.47 8.06 3hr8A1 GLN 120 HA -0.06 0.37 0.99 -0.75 4.36 4.90 3hr8A1 GLN 120 HB2 -0.09 -0.03 0.17 -0.04 2.15 2.16 3hr8A1 GLN 120 HB3 -0.04 0.06 0.13 -0.04 2.02 2.14 3hr8A1 GLN 120 HG2 -0.08 0.01 0.05 -0.04 2.40 2.34 3hr8A1 GLN 120 HG3 -0.09 -0.08 -0.30 -0.04 2.39 1.88 3hr8A1 GLN 120 HE21 -0.15 0.01 -0.02 -0.04 6.97 6.78 3hr8A1 GLN 120 HE22 -0.11 0.00 -0.01 -0.04 7.69 7.52 3hr8A1 PRO 121 HA -0.09 0.06 0.20 -0.51 4.44 4.10 3hr8A1 PRO 121 HB2 -0.09 -0.01 -0.14 -0.04 2.28 1.99 3hr8A1 PRO 121 HB3 -0.11 -0.00 -0.07 -0.04 2.02 1.80 3hr8A1 PRO 121 HG2 -0.07 0.00 -0.12 -0.04 2.03 1.81 3hr8A1 PRO 121 HG3 -0.08 0.06 -0.10 -0.04 2.03 1.87 3hr8A1 PRO 121 HD2 -0.06 0.18 -0.11 -0.04 3.68 3.65 3hr8A1 PRO 121 HD3 -0.09 0.19 -0.34 -0.04 3.65 3.36 3hr8A1 ASP 122 H -0.20 0.07 0.16 -0.55 8.40 7.88 3hr8A1 ASP 122 HA -0.01 0.19 0.46 -0.75 4.63 4.51 3hr8A1 ASP 122 HB2 -0.32 -0.10 0.08 -0.04 2.71 2.33 3hr8A1 ASP 122 HB3 0.06 0.04 0.10 -0.04 2.70 2.85 3hr8A1 HIS 123 H -0.31 0.08 -0.07 -0.55 8.41 7.57 3hr8A1 HIS 123 HA 0.00 0.29 0.52 -0.75 4.63 4.68 3hr8A1 HIS 123 HB2 0.00 -0.14 0.12 -0.04 3.26 3.21 3hr8A1 HIS 123 HB3 0.00 0.30 -0.01 -0.04 3.20 3.44 3hr8A1 HIS 123 HD2 0.00 0.20 -0.21 -0.04 6.97 6.92 3hr8A1 HIS 123 HE1 0.00 0.09 -0.02 -0.04 7.75 7.78 3hr8A1 GLY 124 H 0.13 0.80 0.01 -0.55 8.43 8.82 3hr8A1 GLY 124 HA2 0.05 0.09 0.11 -0.51 4.01 3.75 3hr8A1 GLY 124 HA3 0.07 0.14 -0.02 -0.51 4.01 3.69 3hr8A1 GLU 125 H 0.17 0.03 -0.10 -0.55 8.60 8.15 3hr8A1 GLU 125 HA 0.07 0.14 0.38 -0.75 4.29 4.12 3hr8A1 GLU 125 HB2 0.08 0.12 -0.01 -0.04 2.09 2.23 3hr8A1 GLU 125 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 3hr8A1 GLU 125 HG2 0.42 -0.12 0.04 -0.04 2.34 2.64 3hr8A1 GLU 125 HG3 0.04 0.12 0.02 -0.04 2.34 2.48 3hr8A1 GLN 126 H 0.23 0.05 -0.28 -0.55 8.47 7.94 3hr8A1 GLN 126 HA 0.01 0.10 0.34 -0.75 4.36 4.05 3hr8A1 GLN 126 HB2 -0.37 -0.00 0.07 -0.04 2.15 1.81 3hr8A1 GLN 126 HB3 -0.42 0.00 0.11 -0.04 2.02 1.67 3hr8A1 GLN 126 HG2 -0.11 0.03 -0.21 -0.04 2.40 2.06 3hr8A1 GLN 126 HG3 -0.08 0.06 0.02 -0.04 2.39 2.35 3hr8A1 GLN 126 HE21 -0.12 0.07 0.03 -0.04 6.97 6.91 3hr8A1 GLN 126 HE22 -0.11 0.03 0.01 -0.04 7.69 7.57 3hr8A1 ALA 127 H -0.04 0.51 -0.15 -0.55 8.40 8.18 3hr8A1 ALA 127 HA -0.05 0.01 0.35 -0.75 4.34 3.89 3hr8A1 ALA 127 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 3hr8A1 LEU 128 H 0.03 0.48 -0.26 -0.55 8.37 8.08 3hr8A1 LEU 128 HA 0.05 0.05 0.31 -0.75 4.35 4.01 3hr8A1 LEU 128 HB2 0.05 0.05 0.11 -0.04 1.64 1.80 3hr8A1 LEU 128 HB3 0.06 0.02 -0.05 -0.04 1.64 1.62 3hr8A1 LEU 128 HG 0.08 0.11 -0.01 -0.04 1.64 1.77 3hr8A1 LEU 128 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 3hr8A1 LEU 128 HD23 0.22 -0.00 -0.13 -0.04 0.89 0.94 3hr8A1 GLU 129 H 0.02 0.49 -0.10 -0.55 8.60 8.46 3hr8A1 GLU 129 HA 0.01 0.06 0.53 -0.75 4.29 4.14 3hr8A1 GLU 129 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3hr8A1 GLU 129 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 3hr8A1 GLU 129 HG2 0.01 0.02 0.02 -0.04 2.34 2.36 3hr8A1 GLU 129 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 3hr8A1 ILE 130 H -0.02 0.64 -0.11 -0.55 8.25 8.21 3hr8A1 ILE 130 HA -0.02 0.03 0.40 -0.75 4.18 3.83 3hr8A1 ILE 130 HB -0.04 0.10 0.11 -0.04 1.89 2.02 3hr8A1 ILE 130 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.42 3hr8A1 ILE 130 HG13 -0.04 0.05 0.03 -0.04 1.21 1.21 3hr8A1 ILE 130 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.66 3hr8A1 ILE 130 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.65 3hr8A1 VAL 131 H -0.02 0.50 -0.21 -0.55 8.24 7.97 3hr8A1 VAL 131 HA -0.04 -0.00 0.33 -0.75 4.13 3.67 3hr8A1 VAL 131 HB 0.01 0.13 0.08 -0.04 2.12 2.30 3hr8A1 VAL 131 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 3hr8A1 VAL 131 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.83 3hr8A1 ASP 132 H 0.00 0.48 -0.22 -0.55 8.40 8.12 3hr8A1 ASP 132 HA 0.00 0.04 0.35 -0.75 4.63 4.26 3hr8A1 ASP 132 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 3hr8A1 ASP 132 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 3hr8A1 GLU 133 H -0.01 0.56 -0.15 -0.55 8.60 8.45 3hr8A1 GLU 133 HA -0.00 0.03 0.34 -0.75 4.29 3.90 3hr8A1 GLU 133 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 3hr8A1 GLU 133 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 3hr8A1 GLU 133 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.27 3hr8A1 GLU 133 HG3 -0.00 0.19 0.04 -0.04 2.34 2.52 3hr8A1 LEU 134 H -0.01 0.50 -0.26 -0.55 8.37 8.05 3hr8A1 LEU 134 HA -0.01 0.00 0.37 -0.75 4.35 3.95 3hr8A1 LEU 134 HB2 -0.02 0.12 0.10 -0.04 1.64 1.79 3hr8A1 LEU 134 HB3 -0.02 -0.04 -0.14 -0.04 1.64 1.40 3hr8A1 LEU 134 HG -0.02 0.06 -0.04 -0.04 1.64 1.60 3hr8A1 LEU 134 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.65 3hr8A1 LEU 134 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 3hr8A1 VAL 135 H -0.01 0.55 -0.13 -0.55 8.24 8.10 3hr8A1 VAL 135 HA -0.01 0.02 0.41 -0.75 4.13 3.80 3hr8A1 VAL 135 HB -0.00 0.10 0.11 -0.04 2.12 2.29 3hr8A1 VAL 135 HG13 0.00 -0.01 -0.34 -0.04 0.97 0.58 3hr8A1 VAL 135 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 3hr8A1 ARG 136 H -0.00 0.58 -0.15 -0.55 8.46 8.33 3hr8A1 ARG 136 HA 0.00 0.07 0.21 -0.75 4.34 3.86 3hr8A1 ARG 136 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 3hr8A1 ARG 136 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.73 3hr8A1 ARG 136 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 3hr8A1 ARG 136 HG3 -0.00 0.15 0.02 -0.04 1.67 1.80 3hr8A1 ARG 136 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 3hr8A1 ARG 136 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3hr8A1 SER 137 H -0.00 0.28 -0.61 -0.55 8.46 7.58 3hr8A1 SER 137 HA -0.00 0.02 0.34 -0.75 4.49 4.10 3hr8A1 SER 137 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 3hr8A1 SER 137 HB3 -0.00 0.13 0.12 -0.04 3.93 4.13 3hr8A1 GLY 138 H -0.00 0.47 -0.23 -0.55 8.43 8.12 3hr8A1 GLY 138 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 3hr8A1 GLY 138 HA3 0.00 0.10 0.45 -0.51 4.01 4.04 3hr8A1 VAL 139 H -0.00 0.06 -0.41 -0.55 8.24 7.34 3hr8A1 VAL 139 HA 0.00 0.22 0.61 -0.75 4.13 4.21 3hr8A1 VAL 139 HB -0.00 -0.04 -0.06 -0.04 2.12 1.98 3hr8A1 VAL 139 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.98 3hr8A1 VAL 139 HG23 -0.00 0.04 -0.12 -0.04 0.95 0.82 3hr8A1 VAL 140 H -0.00 0.17 -0.17 -0.55 8.24 7.69 3hr8A1 VAL 140 HA -0.00 0.17 0.93 -0.75 4.13 4.47 3hr8A1 VAL 140 HB -0.01 0.11 -0.09 -0.04 2.12 2.10 3hr8A1 VAL 140 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.56 3hr8A1 VAL 140 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.63 3hr8A1 ASP 141 H -0.00 0.49 0.32 -0.55 8.40 8.66 3hr8A1 ASP 141 HA 0.00 0.19 0.68 -0.75 4.63 4.74 3hr8A1 ASP 141 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 3hr8A1 ASP 141 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 3hr8A1 LEU 142 H -0.01 0.31 0.21 -0.55 8.37 8.33 3hr8A1 LEU 142 HA -0.03 0.36 1.02 -0.75 4.35 4.95 3hr8A1 LEU 142 HB2 -0.00 0.09 -0.28 -0.04 1.64 1.42 3hr8A1 LEU 142 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.49 3hr8A1 LEU 142 HG -0.07 0.09 -0.05 -0.04 1.64 1.57 3hr8A1 LEU 142 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 3hr8A1 LEU 142 HD23 -0.06 -0.04 -0.41 -0.04 0.89 0.35 3hr8A1 ILE 143 H -0.07 0.76 0.38 -0.55 8.25 8.77 3hr8A1 ILE 143 HA -0.03 0.21 1.06 -0.75 4.18 4.67 3hr8A1 ILE 143 HB -0.11 -0.00 0.13 -0.04 1.89 1.87 3hr8A1 ILE 143 HG12 -0.03 -0.01 -0.17 -0.04 1.49 1.23 3hr8A1 ILE 143 HG13 -0.04 -0.01 -0.47 -0.04 1.21 0.66 3hr8A1 ILE 143 HG23 -0.10 -0.03 -0.22 -0.04 0.93 0.54 3hr8A1 ILE 143 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.62 3hr8A1 VAL 144 H 0.02 0.66 0.36 -0.55 8.24 8.73 3hr8A1 VAL 144 HA -0.10 0.27 1.06 -0.75 4.13 4.61 3hr8A1 VAL 144 HB 0.15 -0.02 0.19 -0.04 2.12 2.39 3hr8A1 VAL 144 HG13 0.08 -0.04 -0.25 -0.04 0.97 0.72 3hr8A1 VAL 144 HG23 -0.08 0.03 -0.07 -0.04 0.95 0.78 3hr8A1 VAL 145 H -0.18 0.89 0.38 -0.55 8.24 8.77 3hr8A1 VAL 145 HA -0.09 0.20 1.03 -0.75 4.13 4.51 3hr8A1 VAL 145 HB -0.48 -0.05 0.24 -0.04 2.12 1.79 3hr8A1 VAL 145 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 3hr8A1 VAL 145 HG23 -0.54 0.04 -0.18 -0.04 0.95 0.23 3hr8A1 ASP 146 H -0.03 0.81 0.25 -0.55 8.40 8.88 3hr8A1 ASP 146 HA 0.09 0.07 0.98 -0.75 4.63 5.02 3hr8A1 ASP 146 HB2 0.28 0.03 -0.13 -0.04 2.71 2.85 3hr8A1 ASP 146 HB3 0.35 0.04 0.15 -0.04 2.70 3.20 3hr8A1 SER 147 H 0.01 0.23 0.09 -0.55 8.46 8.24 3hr8A1 SER 147 HA 0.09 0.34 0.43 -0.75 4.49 4.60 3hr8A1 SER 147 HB2 0.07 0.09 0.05 -0.04 3.95 4.12 3hr8A1 SER 147 HB3 0.07 -0.01 -0.08 -0.04 3.93 3.87 3hr8A1 VAL 148 H 0.10 0.54 0.30 -0.55 8.24 8.63 3hr8A1 VAL 148 HA 0.10 0.13 0.37 -0.75 4.13 3.97 3hr8A1 VAL 148 HB 0.05 -0.10 0.26 -0.04 2.12 2.29 3hr8A1 VAL 148 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 3hr8A1 VAL 148 HG23 0.10 0.06 -0.02 -0.04 0.95 1.05 3hr8A1 ALA 149 H 0.03 0.04 0.07 -0.55 8.40 8.01 3hr8A1 ALA 149 HA 0.01 0.07 0.36 -0.75 4.34 4.03 3hr8A1 ALA 149 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3hr8A1 ALA 150 H 0.02 -0.03 -0.49 -0.55 8.40 7.35 3hr8A1 ALA 150 HA -0.01 0.10 0.27 -0.75 4.34 3.95 3hr8A1 ALA 150 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3hr8A1 LEU 151 H 0.02 0.53 -0.67 -0.55 8.37 7.70 3hr8A1 LEU 151 HA 0.02 -0.03 0.08 -0.75 4.35 3.67 3hr8A1 LEU 151 HB2 0.04 0.20 0.28 -0.04 1.64 2.11 3hr8A1 LEU 151 HB3 0.05 -0.18 0.09 -0.04 1.64 1.55 3hr8A1 LEU 151 HG 0.06 0.39 0.17 -0.04 1.64 2.22 3hr8A1 LEU 151 HD13 0.12 -0.05 -0.02 -0.04 0.93 0.94 3hr8A1 LEU 151 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 3hr8A1 VAL 152 H 0.02 0.41 0.43 -0.55 8.24 8.56 3hr8A1 VAL 152 HA 0.02 0.18 0.64 -0.75 4.13 4.21 3hr8A1 VAL 152 HB 0.03 0.01 0.16 -0.04 2.12 2.28 3hr8A1 VAL 152 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 3hr8A1 VAL 152 HG23 0.01 0.12 -0.06 -0.04 0.95 0.98 3hr8A1 PRO 153 HA 0.02 -0.10 0.52 -0.51 4.44 4.37 3hr8A1 PRO 153 HB2 -0.01 -0.13 0.06 -0.04 2.28 2.16 3hr8A1 PRO 153 HB3 -0.01 -0.02 0.15 -0.04 2.02 2.11 3hr8A1 PRO 153 HG2 0.00 0.09 0.12 -0.04 2.03 2.20 3hr8A1 PRO 153 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 3hr8A1 PRO 153 HD2 0.01 0.15 0.23 -0.04 3.68 4.03 3hr8A1 PRO 153 HD3 0.01 0.33 0.32 -0.04 3.65 4.27 3hr8A1 ARG 154 H -0.12 0.05 0.22 -0.55 8.46 8.06 3hr8A1 ARG 154 HA -0.15 0.20 0.49 -0.75 4.34 4.12 3hr8A1 ARG 154 HB2 -0.81 -0.03 0.16 -0.04 1.90 1.18 3hr8A1 ARG 154 HB3 -0.23 -0.08 0.19 -0.04 1.80 1.64 3hr8A1 ARG 154 HG2 -0.16 0.03 -0.13 -0.04 1.67 1.38 3hr8A1 ARG 154 HG3 -0.22 0.06 0.02 -0.04 1.67 1.48 3hr8A1 ARG 154 HD2 -0.73 -0.06 0.02 -0.04 3.22 2.41 3hr8A1 ARG 154 HD3 -0.21 0.02 0.01 -0.04 3.22 3.00 3hr8A1 ALA 155 H -0.07 0.05 -0.04 -0.55 8.40 7.79 3hr8A1 ALA 155 HA -0.04 0.09 0.27 -0.75 4.34 3.91 3hr8A1 ALA 155 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 3hr8A1 GLU 156 H -0.02 -0.00 -0.33 -0.55 8.60 7.70 3hr8A1 GLU 156 HA -0.01 0.07 0.32 -0.75 4.29 3.92 3hr8A1 GLU 156 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.08 3hr8A1 GLU 156 HB3 -0.00 0.09 0.08 -0.04 1.99 2.11 3hr8A1 GLU 156 HG2 0.00 0.08 -0.27 -0.04 2.34 2.11 3hr8A1 GLU 156 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 3hr8A1 ILE 157 H -0.01 0.42 -0.16 -0.55 8.25 7.95 3hr8A1 ILE 157 HA 0.01 0.05 0.48 -0.75 4.18 3.97 3hr8A1 ILE 157 HB 0.01 0.09 0.26 -0.04 1.89 2.21 3hr8A1 ILE 157 HG12 0.02 -0.00 0.07 -0.04 1.49 1.55 3hr8A1 ILE 157 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 3hr8A1 ILE 157 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 3hr8A1 ILE 157 HD13 0.08 -0.03 0.09 -0.04 0.88 0.98 3hr8A1 GLU 158 H -0.01 0.48 0.00 -0.55 8.60 8.52 3hr8A1 GLU 158 HA -0.00 0.09 0.52 -0.75 4.29 4.15 3hr8A1 GLU 158 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.03 3hr8A1 GLU 158 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 3hr8A1 GLU 158 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 3hr8A1 GLU 158 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 3hr8A1 GLY 159 H -0.01 0.16 -0.96 -0.55 8.43 7.08 3hr8A1 GLY 159 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 3hr8A1 GLY 159 HA3 -0.00 0.04 0.23 -0.51 4.01 3.76 3hr8A1 ALA 160 H -0.01 0.46 -0.22 -0.55 8.40 8.08 3hr8A1 ALA 160 HA -0.01 0.14 0.70 -0.75 4.34 4.42 3hr8A1 ALA 160 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 3hr8A1 MET 161 H -0.00 0.34 -0.10 -0.55 8.47 8.16 3hr8A1 MET 161 HA -0.01 0.16 0.94 -0.75 4.52 4.86 3hr8A1 MET 161 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 3hr8A1 MET 161 HB3 -0.00 -0.04 -0.20 -0.04 2.03 1.74 3hr8A1 MET 161 HG2 -0.00 0.03 -0.14 -0.04 2.63 2.48 3hr8A1 MET 161 HG3 -0.00 0.04 0.08 -0.04 2.56 2.65 3hr8A1 MET 161 HE3 0.00 -0.00 0.05 -0.04 2.10 2.11 3hr8A1 GLY 162 H -0.00 0.26 0.03 -0.55 8.43 8.18 3hr8A1 GLY 162 HA2 -0.00 -0.01 -0.11 -0.51 4.01 3.37 3hr8A1 GLY 162 HA3 -0.01 0.15 -0.03 -0.51 4.01 3.61 3hr8A1 ASP 163 H -0.01 0.09 0.01 -0.55 8.40 7.94 3hr8A1 ASP 163 HA -0.00 0.18 0.67 -0.75 4.63 4.73 3hr8A1 ASP 163 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 3hr8A1 ASP 163 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 3hr8A1 MET 164 H -0.00 0.13 0.07 -0.55 8.47 8.12 3hr8A1 MET 164 HA -0.00 0.11 0.07 -0.75 4.52 3.94 3hr8A1 MET 164 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 3hr8A1 MET 164 HB3 -0.00 0.02 -0.01 -0.04 2.03 1.99 3hr8A1 MET 164 HG2 -0.00 0.04 0.04 -0.04 2.63 2.67 3hr8A1 MET 164 HG3 -0.00 -0.02 0.07 -0.04 2.56 2.57 3hr8A1 MET 164 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 3hr8A1 GLN 165 H -0.00 0.04 -0.25 -0.55 8.47 7.72 3hr8A1 GLN 165 HA -0.00 0.14 0.75 -0.75 4.36 4.50 3hr8A1 GLN 165 HB2 -0.00 -0.01 -0.00 -0.04 2.15 2.10 3hr8A1 GLN 165 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 3hr8A1 GLN 165 HG2 -0.00 -0.08 0.04 -0.04 2.40 2.32 3hr8A1 GLN 165 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.34 3hr8A1 GLN 165 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 3hr8A1 GLN 165 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 3hr8A1 VAL 166 H -0.00 0.24 0.22 -0.55 8.24 8.15 3hr8A1 VAL 166 HA -0.00 0.18 0.64 -0.75 4.13 4.20 3hr8A1 VAL 166 HB -0.00 0.13 -0.01 -0.04 2.12 2.20 3hr8A1 VAL 166 HG13 -0.00 0.03 0.10 -0.04 0.97 1.06 3hr8A1 VAL 166 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.79 3hr8A1 GLY 167 H -0.00 0.12 -0.02 -0.55 8.43 7.99 3hr8A1 GLY 167 HA2 -0.00 0.16 0.72 -0.51 4.01 4.37 3hr8A1 GLY 167 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 3hr8A1 LEU 168 H -0.00 0.27 -0.43 -0.55 8.37 7.66 3hr8A1 LEU 168 HA 0.00 0.17 0.51 -0.75 4.35 4.28 3hr8A1 LEU 168 HB2 -0.00 0.04 0.02 -0.04 1.64 1.66 3hr8A1 LEU 168 HB3 -0.01 0.00 0.06 -0.04 1.64 1.66 3hr8A1 LEU 168 HG -0.00 0.02 0.01 -0.04 1.64 1.63 3hr8A1 LEU 168 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 3hr8A1 LEU 168 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.59 3hr8A1 GLN 169 H -0.00 0.20 -0.02 -0.55 8.47 8.10 3hr8A1 GLN 169 HA 0.00 0.06 0.41 -0.75 4.36 4.07 3hr8A1 GLN 169 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 3hr8A1 GLN 169 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 3hr8A1 GLN 169 HG2 -0.00 -0.08 0.10 -0.04 2.40 2.38 3hr8A1 GLN 169 HG3 -0.01 0.03 0.09 -0.04 2.39 2.47 3hr8A1 GLN 169 HE21 -0.04 0.02 0.09 -0.04 6.97 7.00 3hr8A1 GLN 169 HE22 -0.05 -0.11 0.11 -0.04 7.69 7.60 3hr8A1 ALA 170 H 0.00 0.13 -0.33 -0.55 8.40 7.66 3hr8A1 ALA 170 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 3hr8A1 ALA 170 HB3 0.00 0.08 0.05 -0.04 1.41 1.51 3hr8A1 ARG 171 H 0.01 0.30 -0.35 -0.55 8.46 7.87 3hr8A1 ARG 171 HA 0.02 0.05 0.50 -0.75 4.34 4.16 3hr8A1 ARG 171 HB2 0.01 0.15 0.17 -0.04 1.90 2.19 3hr8A1 ARG 171 HB3 0.01 0.00 0.02 -0.04 1.80 1.78 3hr8A1 ARG 171 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 3hr8A1 ARG 171 HG3 0.01 0.01 0.06 -0.04 1.67 1.70 3hr8A1 ARG 171 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3hr8A1 ARG 171 HD3 0.00 -0.03 0.03 -0.04 3.22 3.19 3hr8A1 LEU 172 H 0.01 0.31 0.03 -0.55 8.37 8.17 3hr8A1 LEU 172 HA 0.01 0.08 0.51 -0.75 4.35 4.19 3hr8A1 LEU 172 HB2 0.01 -0.12 0.24 -0.04 1.64 1.73 3hr8A1 LEU 172 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 3hr8A1 LEU 172 HG 0.00 0.04 -0.06 -0.04 1.64 1.58 3hr8A1 LEU 172 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 3hr8A1 LEU 172 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 3hr8A1 MET 173 H 0.01 0.95 -0.01 -0.55 8.47 8.88 3hr8A1 MET 173 HA 0.02 0.00 0.47 -0.75 4.52 4.26 3hr8A1 MET 173 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 3hr8A1 MET 173 HB3 0.01 -0.02 0.00 -0.04 2.03 1.99 3hr8A1 MET 173 HG2 0.01 0.08 -0.09 -0.04 2.63 2.59 3hr8A1 MET 173 HG3 0.02 0.01 -0.05 -0.04 2.56 2.49 3hr8A1 MET 173 HE3 0.04 -0.02 -0.13 -0.04 2.10 1.95 3hr8A1 SER 174 H 0.02 0.63 0.05 -0.55 8.46 8.62 3hr8A1 SER 174 HA 0.06 -0.01 0.42 -0.75 4.49 4.20 3hr8A1 SER 174 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 3hr8A1 SER 174 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 3hr8A1 GLN 175 H 0.02 0.34 -0.62 -0.55 8.47 7.67 3hr8A1 GLN 175 HA 0.02 0.05 0.48 -0.75 4.36 4.16 3hr8A1 GLN 175 HB2 0.02 0.25 0.19 -0.04 2.15 2.57 3hr8A1 GLN 175 HB3 0.01 0.08 0.16 -0.04 2.02 2.22 3hr8A1 GLN 175 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 3hr8A1 GLN 175 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 3hr8A1 GLN 175 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 3hr8A1 GLN 175 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 3hr8A1 ALA 176 H 0.01 0.53 0.07 -0.55 8.40 8.46 3hr8A1 ALA 176 HA -0.00 0.02 0.45 -0.75 4.34 4.06 3hr8A1 ALA 176 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 3hr8A1 LEU 177 H -0.03 0.66 -0.17 -0.55 8.37 8.29 3hr8A1 LEU 177 HA -0.07 -0.01 0.36 -0.75 4.35 3.88 3hr8A1 LEU 177 HB2 -0.05 -0.00 0.03 -0.04 1.64 1.58 3hr8A1 LEU 177 HB3 -0.10 0.14 0.01 -0.04 1.64 1.65 3hr8A1 LEU 177 HG -0.23 0.06 -0.13 -0.04 1.64 1.30 3hr8A1 LEU 177 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 3hr8A1 LEU 177 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.59 3hr8A1 ARG 178 H -0.12 0.47 -0.17 -0.55 8.46 8.09 3hr8A1 ARG 178 HA -0.61 0.04 0.43 -0.75 4.34 3.45 3hr8A1 ARG 178 HB2 0.05 0.03 0.16 -0.04 1.90 2.09 3hr8A1 ARG 178 HB3 -0.02 0.09 0.22 -0.04 1.80 2.04 3hr8A1 ARG 178 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 3hr8A1 ARG 178 HG3 0.06 0.01 0.05 -0.04 1.67 1.75 3hr8A1 ARG 178 HD2 0.10 -0.01 0.00 -0.04 3.22 3.27 3hr8A1 ARG 178 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 3hr8A1 LYS 179 H -0.06 0.54 -0.15 -0.55 8.42 8.20 3hr8A1 LYS 179 HA -0.03 0.01 0.42 -0.75 4.32 3.96 3hr8A1 LYS 179 HB2 -0.02 0.16 0.18 -0.04 1.87 2.14 3hr8A1 LYS 179 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3hr8A1 LYS 179 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3hr8A1 LYS 179 HG3 -0.01 0.24 0.07 -0.04 1.46 1.72 3hr8A1 LYS 179 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 3hr8A1 LYS 179 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3hr8A1 LYS 179 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3hr8A1 LYS 179 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 3hr8A1 ILE 180 H -0.05 0.52 -0.12 -0.55 8.25 8.05 3hr8A1 ILE 180 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 3hr8A1 ILE 180 HB -0.00 0.09 0.13 -0.04 1.89 2.07 3hr8A1 ILE 180 HG12 0.03 -0.06 -0.09 -0.04 1.49 1.33 3hr8A1 ILE 180 HG13 0.02 0.08 0.05 -0.04 1.21 1.32 3hr8A1 ILE 180 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.74 3hr8A1 ILE 180 HD13 0.14 -0.03 -0.07 -0.04 0.88 0.88 3hr8A1 ALA 181 H -0.21 0.72 -0.07 -0.55 8.40 8.29 3hr8A1 ALA 181 HA -0.04 -0.02 0.41 -0.75 4.34 3.95 3hr8A1 ALA 181 HB3 -0.27 0.01 0.11 -0.04 1.41 1.22 3hr8A1 GLY 182 H -0.07 0.65 -0.06 -0.55 8.43 8.40 3hr8A1 GLY 182 HA2 0.01 -0.01 0.44 -0.51 4.01 3.94 3hr8A1 GLY 182 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.82 3hr8A1 SER 183 H -0.01 0.48 -0.12 -0.55 8.46 8.26 3hr8A1 SER 183 HA 0.00 0.03 0.33 -0.75 4.49 4.10 3hr8A1 SER 183 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 3hr8A1 SER 183 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 3hr8A1 VAL 184 H 0.01 0.58 -0.11 -0.55 8.24 8.16 3hr8A1 VAL 184 HA 0.01 -0.04 0.30 -0.75 4.13 3.65 3hr8A1 VAL 184 HB 0.03 -0.01 -0.19 -0.04 2.12 1.90 3hr8A1 VAL 184 HG13 0.03 0.06 -0.12 -0.04 0.97 0.89 3hr8A1 VAL 184 HG23 0.04 0.08 -0.14 -0.04 0.95 0.89 3hr8A1 ASN 185 H 0.02 0.36 -0.17 -0.55 8.53 8.19 3hr8A1 ASN 185 HA 0.03 0.26 0.54 -0.75 4.76 4.83 3hr8A1 ASN 185 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 3hr8A1 ASN 185 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 3hr8A1 ASN 185 HD21 0.06 -0.06 0.03 -0.04 7.03 7.01 3hr8A1 ASN 185 HD22 0.04 -0.07 0.05 -0.04 7.74 7.72 3hr8A1 LYS 186 H 0.01 0.27 -0.40 -0.55 8.42 7.75 3hr8A1 LYS 186 HA 0.01 0.14 0.76 -0.75 4.32 4.48 3hr8A1 LYS 186 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 3hr8A1 LYS 186 HB3 0.01 -0.08 0.18 -0.04 1.79 1.86 3hr8A1 LYS 186 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 3hr8A1 LYS 186 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 3hr8A1 LYS 186 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3hr8A1 LYS 186 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 3hr8A1 LYS 186 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3hr8A1 LYS 186 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 3hr8A1 SER 187 H 0.02 0.58 -0.32 -0.55 8.46 8.18 3hr8A1 SER 187 HA 0.01 0.16 0.94 -0.75 4.49 4.84 3hr8A1 SER 187 HB2 0.01 -0.06 0.16 -0.04 3.95 4.02 3hr8A1 SER 187 HB3 0.01 0.14 -0.03 -0.04 3.93 4.00 3hr8A1 LYS 188 H 0.01 0.15 0.17 -0.55 8.42 8.19 3hr8A1 LYS 188 HA 0.02 0.19 0.76 -0.75 4.32 4.53 3hr8A1 LYS 188 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 3hr8A1 LYS 188 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 3hr8A1 LYS 188 HG2 0.01 -0.01 0.06 -0.04 1.46 1.47 3hr8A1 LYS 188 HG3 0.01 0.04 -0.24 -0.04 1.46 1.23 3hr8A1 LYS 188 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 3hr8A1 LYS 188 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3hr8A1 LYS 188 HE2 0.00 0.29 -0.07 -0.04 2.99 3.18 3hr8A1 LYS 188 HE3 0.00 -0.09 -0.35 -0.04 2.99 2.50 3hr8A1 ALA 189 H 0.01 0.04 -0.22 -0.55 8.40 7.68 3hr8A1 ALA 189 HA 0.01 0.31 0.57 -0.75 4.34 4.46 3hr8A1 ALA 189 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 3hr8A1 VAL 190 H 0.00 0.71 0.42 -0.55 8.24 8.82 3hr8A1 VAL 190 HA 0.02 0.31 0.92 -0.75 4.13 4.62 3hr8A1 VAL 190 HB -0.01 -0.09 0.16 -0.04 2.12 2.14 3hr8A1 VAL 190 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 3hr8A1 VAL 190 HG23 0.07 0.08 -0.27 -0.04 0.95 0.80 3hr8A1 VAL 191 H 0.00 0.67 0.23 -0.55 8.24 8.60 3hr8A1 VAL 191 HA -0.11 0.17 1.11 -0.75 4.13 4.56 3hr8A1 VAL 191 HB 0.05 0.00 0.07 -0.04 2.12 2.21 3hr8A1 VAL 191 HG13 -0.27 -0.04 -0.21 -0.04 0.97 0.42 3hr8A1 VAL 191 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3hr8A1 ILE 192 H -0.18 0.86 0.37 -0.55 8.25 8.76 3hr8A1 ILE 192 HA -0.03 0.32 1.04 -0.75 4.18 4.75 3hr8A1 ILE 192 HB -0.16 -0.02 0.17 -0.04 1.89 1.84 3hr8A1 ILE 192 HG12 -0.38 0.03 -0.14 -0.04 1.49 0.96 3hr8A1 ILE 192 HG13 -0.26 0.02 -0.31 -0.04 1.21 0.62 3hr8A1 ILE 192 HG23 -0.08 -0.05 -0.27 -0.04 0.93 0.48 3hr8A1 ILE 192 HD13 -0.63 -0.01 -0.12 -0.04 0.88 0.08 3hr8A1 PHE 193 H 0.27 0.72 0.42 -0.55 8.34 9.20 3hr8A1 PHE 193 HA 0.02 0.15 1.09 -0.75 4.62 5.13 3hr8A1 PHE 193 HB2 0.03 0.02 0.20 -0.04 3.15 3.36 3hr8A1 PHE 193 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 3hr8A1 PHE 193 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 3hr8A1 PHE 193 HE2 -0.00 0.02 -0.13 -0.04 7.38 7.22 3hr8A1 PHE 193 HZ -0.02 0.03 -0.12 -0.04 7.32 7.17 3hr8A1 THR 194 H 0.11 0.55 0.34 -0.55 8.28 8.73 3hr8A1 THR 194 HA 0.12 0.41 1.08 -0.75 4.39 5.25 3hr8A1 THR 194 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 3hr8A1 THR 194 HG23 0.06 0.02 -0.09 -0.04 1.22 1.16 3hr8A1 ASN 195 H 0.14 0.55 0.47 -0.55 8.53 9.15 3hr8A1 ASN 195 HA 0.09 -0.11 0.93 -0.75 4.76 4.91 3hr8A1 ASN 195 HB2 0.10 0.08 -0.30 -0.04 2.88 2.72 3hr8A1 ASN 195 HB3 0.13 0.05 -0.07 -0.04 2.79 2.86 3hr8A1 ASN 195 HD21 -0.06 -0.31 0.14 -0.04 7.03 6.76 3hr8A1 ASN 195 HD22 -0.07 0.12 -0.03 -0.04 7.74 7.72 3hr8A1 GLN 196 H 0.05 0.10 0.22 -0.55 8.47 8.29 3hr8A1 GLN 196 HA 0.09 0.37 0.88 -0.75 4.36 4.93 3hr8A1 GLN 196 HB2 0.04 -0.08 0.08 -0.04 2.15 2.15 3hr8A1 GLN 196 HB3 0.03 0.15 -0.01 -0.04 2.02 2.15 3hr8A1 GLN 196 HG2 0.03 0.32 0.11 -0.04 2.40 2.82 3hr8A1 GLN 196 HG3 0.05 -0.18 0.24 -0.04 2.39 2.46 3hr8A1 GLN 196 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.89 3hr8A1 GLN 196 HE22 0.03 -0.10 0.03 -0.04 7.69 7.61 3hr8A1 ILE 197 H 0.07 0.21 0.13 -0.55 8.25 8.12 3hr8A1 ILE 197 HA 0.03 0.20 0.66 -0.75 4.18 4.32 3hr8A1 ILE 197 HB 0.08 -0.06 -0.14 -0.04 1.89 1.73 3hr8A1 ILE 197 HG12 0.15 0.08 -0.18 -0.04 1.49 1.51 3hr8A1 ILE 197 HG13 0.22 -0.12 -0.29 -0.04 1.21 0.98 3hr8A1 ILE 197 HG23 0.04 0.01 0.13 -0.04 0.93 1.08 3hr8A1 ILE 197 HD13 0.27 0.02 -0.07 -0.04 0.88 1.06 3hr8A1 ARG 198 H 0.04 0.02 0.10 -0.55 8.46 8.07 3hr8A1 ARG 198 HA 0.03 0.25 0.94 -0.75 4.34 4.80 3hr8A1 ARG 198 HB2 0.03 -0.09 0.19 -0.04 1.90 2.00 3hr8A1 ARG 198 HB3 0.03 0.16 0.00 -0.04 1.80 1.94 3hr8A1 ARG 198 HG2 0.04 0.01 -0.09 -0.04 1.67 1.58 3hr8A1 ARG 198 HG3 0.03 -0.55 0.26 -0.04 1.67 1.38 3hr8A1 ARG 198 HD2 0.03 0.08 0.05 -0.04 3.22 3.34 3hr8A1 ARG 198 HD3 0.03 0.06 0.06 -0.04 3.22 3.33 3hr8A1 MET 199 H 0.04 0.16 0.13 -0.55 8.47 8.25 3hr8A1 MET 199 HA 0.04 0.07 0.35 -0.75 4.52 4.22 3hr8A1 MET 199 HB2 0.02 -0.12 -0.55 -0.04 2.15 1.46 3hr8A1 MET 199 HB3 0.02 0.07 0.15 -0.04 2.03 2.23 3hr8A1 MET 199 HG2 0.02 0.03 -0.00 -0.04 2.63 2.63 3hr8A1 MET 199 HG3 0.03 0.06 0.05 -0.04 2.56 2.65 3hr8A1 MET 199 HE3 0.03 0.01 0.05 -0.04 2.10 2.15 3hr8A1 LYS 200 H 0.03 0.01 -0.17 -0.55 8.42 7.74 3hr8A1 LYS 200 HA 0.02 -0.05 0.14 -0.75 4.32 3.68 3hr8A1 LYS 200 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 3hr8A1 LYS 200 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 3hr8A1 LYS 200 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 3hr8A1 LYS 200 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.24 3hr8A1 LYS 200 HD2 0.04 0.18 -0.53 -0.04 1.69 1.34 3hr8A1 LYS 200 HD3 0.02 0.05 -3.09 -0.04 1.68 -1.38 3hr8A1 LYS 200 HE2 0.03 -0.26 -0.50 -0.04 2.99 2.22 3hr8A1 LYS 200 HE3 0.02 0.03 -0.50 -0.04 2.99 2.49 3hr8A1 ILE 201 H 0.01 0.06 0.13 -0.55 8.25 7.90 3hr8A1 ILE 201 HA 0.02 0.26 0.77 -0.75 4.18 4.48 3hr8A1 ILE 201 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 3hr8A1 ILE 201 HG12 0.01 -0.10 0.05 -0.04 1.49 1.41 3hr8A1 ILE 201 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 3hr8A1 ILE 201 HG23 0.01 0.05 -0.03 -0.04 0.93 0.92 3hr8A1 ILE 201 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 3hr8A1 GLY 202 H 0.01 0.06 0.09 -0.55 8.43 8.05 3hr8A1 GLY 202 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 3hr8A1 GLY 202 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 3hr8A1 VAL 203 H 0.02 0.14 -0.02 -0.55 8.24 7.83 3hr8A1 VAL 203 HA 0.02 0.23 1.14 -0.75 4.13 4.77 3hr8A1 VAL 203 HB 0.02 -0.00 -0.04 -0.04 2.12 2.06 3hr8A1 VAL 203 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 3hr8A1 VAL 203 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 3hr8A1 MET 204 H 0.03 0.13 0.11 -0.55 8.47 8.20 3hr8A1 MET 204 HA 0.05 0.00 0.34 -0.75 4.52 4.16 3hr8A1 MET 204 HB2 0.01 -0.00 -0.05 -0.04 2.15 2.07 3hr8A1 MET 204 HB3 0.06 0.16 -0.08 -0.04 2.03 2.12 3hr8A1 MET 204 HG2 0.09 -0.02 0.21 -0.04 2.63 2.87 3hr8A1 MET 204 HG3 -0.06 0.03 0.06 -0.04 2.56 2.55 3hr8A1 MET 204 HE3 0.07 0.01 0.02 -0.04 2.10 2.16 3hr8A1 PHE 205 H 0.19 0.07 0.15 -0.55 8.34 8.20 3hr8A1 PHE 205 HA 0.00 0.03 0.23 -0.75 4.62 4.12 3hr8A1 PHE 205 HB2 0.00 -0.03 0.13 -0.04 3.15 3.21 3hr8A1 PHE 205 HB3 0.00 0.07 -0.06 -0.04 3.06 3.03 3hr8A1 PHE 205 HD2 0.00 0.02 -0.00 -0.04 7.28 7.26 3hr8A1 PHE 205 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 3hr8A1 PHE 205 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 3hr8A1 GLY 206 H -0.58 0.08 0.13 -0.55 8.43 7.51 3hr8A1 GLY 206 HA2 -0.05 0.09 0.47 -0.51 4.01 4.01 3hr8A1 GLY 206 HA3 -0.17 0.03 0.26 -0.51 4.01 3.63 3hr8A1 SER 207 H -0.05 0.11 0.11 -0.55 8.46 8.09 3hr8A1 SER 207 HA -0.05 0.09 0.58 -0.75 4.49 4.35 3hr8A1 SER 207 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 3hr8A1 SER 207 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 3hr8A1 PRO 208 HA -0.07 0.03 0.34 -0.51 4.44 4.22 3hr8A1 PRO 208 HB2 -0.08 0.02 -0.04 -0.04 2.28 2.14 3hr8A1 PRO 208 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3hr8A1 PRO 208 HG2 -0.05 0.16 -0.00 -0.04 2.03 2.10 3hr8A1 PRO 208 HG3 -0.05 0.02 0.04 -0.04 2.03 2.00 3hr8A1 PRO 208 HD2 -0.04 0.04 0.12 -0.04 3.68 3.76 3hr8A1 PRO 208 HD3 -0.04 0.13 0.17 -0.04 3.65 3.87 3hr8A1 GLU 209 H -0.08 0.08 0.13 -0.55 8.60 8.18 3hr8A1 GLU 209 HA -0.04 0.05 0.11 -0.75 4.29 3.66 3hr8A1 GLU 209 HB2 -0.07 0.01 0.13 -0.04 2.09 2.12 3hr8A1 GLU 209 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.09 3hr8A1 GLU 209 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 3hr8A1 GLU 209 HG3 -0.04 0.05 0.15 -0.04 2.34 2.46 3hr8A1 THR 210 H -0.16 -0.00 -0.09 -0.55 8.28 7.48 3hr8A1 THR 210 HA -0.09 -0.01 0.49 -0.75 4.39 4.02 3hr8A1 THR 210 HB -0.24 0.04 -0.03 -0.04 4.32 4.05 3hr8A1 THR 210 HG23 -0.15 0.00 -0.09 -0.04 1.22 0.94 3hr8A1 THR 211 H -0.05 -0.02 0.17 -0.55 8.28 7.83 3hr8A1 THR 211 HA -0.04 0.33 0.43 -0.75 4.39 4.35 3hr8A1 THR 211 HB -0.02 0.10 0.12 -0.04 4.32 4.49 3hr8A1 THR 211 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 3hr8A1 THR 212 H -0.02 0.23 0.18 -0.55 8.28 8.13 3hr8A1 THR 212 HA -0.02 0.14 0.16 -0.75 4.39 3.92 3hr8A1 THR 212 HB -0.01 0.10 0.12 -0.04 4.32 4.49 3hr8A1 THR 212 HG23 -0.01 0.01 0.13 -0.04 1.22 1.32 3hr8A1 GLY 213 H -0.02 0.10 -0.10 -0.55 8.43 7.87 3hr8A1 GLY 213 HA2 -0.01 0.10 0.62 -0.51 4.01 4.22 3hr8A1 GLY 213 HA3 -0.02 0.05 0.22 -0.51 4.01 3.75 3hr8A1 GLY 214 H -0.05 0.41 -0.44 -0.55 8.43 7.81 3hr8A1 GLY 214 HA2 -0.11 -0.07 0.33 -0.51 4.01 3.65 3hr8A1 GLY 214 HA3 -0.09 0.05 0.21 -0.51 4.01 3.67 3hr8A1 LEU 215 H -0.03 0.27 -0.32 -0.55 8.37 7.73 3hr8A1 LEU 215 HA -0.09 0.07 0.36 -0.75 4.35 3.94 3hr8A1 LEU 215 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 3hr8A1 LEU 215 HB3 0.06 0.01 0.04 -0.04 1.64 1.71 3hr8A1 LEU 215 HG 0.27 0.03 -0.02 -0.04 1.64 1.88 3hr8A1 LEU 215 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 3hr8A1 LEU 215 HD23 0.09 0.00 -0.04 -0.04 0.89 0.90 3hr8A1 ALA 216 H 0.04 0.19 -0.15 -0.55 8.40 7.93 3hr8A1 ALA 216 HA 0.03 0.09 0.39 -0.75 4.34 4.10 3hr8A1 ALA 216 HB3 0.26 0.03 0.09 -0.04 1.41 1.76 3hr8A1 LEU 217 H -0.03 0.22 -0.43 -0.55 8.37 7.59 3hr8A1 LEU 217 HA -0.02 0.03 0.34 -0.75 4.35 3.95 3hr8A1 LEU 217 HB2 -0.23 -0.03 0.01 -0.04 1.64 1.35 3hr8A1 LEU 217 HB3 -0.14 0.08 0.17 -0.04 1.64 1.71 3hr8A1 LEU 217 HG -0.11 0.04 -0.25 -0.04 1.64 1.29 3hr8A1 LEU 217 HD13 -0.28 0.01 -0.09 -0.04 0.93 0.52 3hr8A1 LEU 217 HD23 -0.20 -0.04 -0.08 -0.04 0.89 0.53 3hr8A1 LYS 218 H -0.16 1.07 0.06 -0.55 8.42 8.83 3hr8A1 LYS 218 HA -0.23 -0.08 0.31 -0.75 4.32 3.58 3hr8A1 LYS 218 HB2 -0.31 -0.10 0.06 -0.04 1.87 1.47 3hr8A1 LYS 218 HB3 -0.58 0.17 0.15 -0.04 1.79 1.49 3hr8A1 LYS 218 HG2 -1.01 0.08 -0.19 -0.04 1.46 0.29 3hr8A1 LYS 218 HG3 -0.38 -0.04 -0.01 -0.04 1.46 0.99 3hr8A1 LYS 218 HD2 -0.29 -0.09 -0.06 -0.04 1.69 1.21 3hr8A1 LYS 218 HD3 -0.44 -0.01 -0.05 -0.04 1.68 1.14 3hr8A1 LYS 218 HE2 -0.24 0.05 -0.05 -0.04 2.99 2.70 3hr8A1 LYS 218 HE3 -0.22 0.01 -0.05 -0.04 2.99 2.69 3hr8A1 PHE 219 H -0.13 0.30 -0.47 -0.55 8.34 7.48 3hr8A1 PHE 219 HA -0.09 0.19 0.70 -0.75 4.62 4.66 3hr8A1 PHE 219 HB2 -0.31 -0.02 0.05 -0.04 3.15 2.83 3hr8A1 PHE 219 HB3 -0.21 0.01 0.03 -0.04 3.06 2.85 3hr8A1 PHE 219 HD2 -0.11 0.08 -0.06 -0.04 7.28 7.15 3hr8A1 PHE 219 HE2 -0.06 -0.05 -0.05 -0.04 7.38 7.18 3hr8A1 PHE 219 HZ -0.05 -0.05 -0.04 -0.04 7.32 7.13 3hr8A1 TYR 220 H 0.02 0.56 0.08 -0.55 8.29 8.40 3hr8A1 TYR 220 HA 0.06 0.10 0.58 -0.75 4.56 4.54 3hr8A1 TYR 220 HB2 -0.03 -0.06 0.07 -0.04 3.06 3.00 3hr8A1 TYR 220 HB3 0.01 -0.08 0.00 -0.04 2.98 2.88 3hr8A1 TYR 220 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.97 3hr8A1 TYR 220 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 3hr8A1 ALA 221 H 0.05 0.55 -0.20 -0.55 8.40 8.26 3hr8A1 ALA 221 HA 0.10 -0.06 0.29 -0.75 4.34 3.91 3hr8A1 ALA 221 HB3 0.04 -0.02 -0.12 -0.04 1.41 1.26 3hr8A1 THR 222 H 0.08 0.48 0.37 -0.55 8.28 8.67 3hr8A1 THR 222 HA 0.05 0.17 0.71 -0.75 4.39 4.56 3hr8A1 THR 222 HB 0.07 0.03 0.16 -0.04 4.32 4.53 3hr8A1 THR 222 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 3hr8A1 MET 223 H 0.07 0.26 0.24 -0.55 8.47 8.50 3hr8A1 MET 223 HA 0.02 0.43 0.69 -0.75 4.52 4.91 3hr8A1 MET 223 HB2 0.11 -0.13 0.06 -0.04 2.15 2.15 3hr8A1 MET 223 HB3 0.05 -0.01 0.04 -0.04 2.03 2.07 3hr8A1 MET 223 HG2 0.02 0.08 0.13 -0.04 2.63 2.82 3hr8A1 MET 223 HG3 0.06 -0.03 -0.23 -0.04 2.56 2.32 3hr8A1 MET 223 HE3 0.00 0.08 0.03 -0.04 2.10 2.17 3hr8A1 ARG 224 H 0.02 0.57 0.31 -0.55 8.46 8.80 3hr8A1 ARG 224 HA 0.13 0.22 0.97 -0.75 4.34 4.91 3hr8A1 ARG 224 HB2 0.09 -0.08 0.06 -0.04 1.90 1.93 3hr8A1 ARG 224 HB3 0.27 -0.08 -0.00 -0.04 1.80 1.95 3hr8A1 ARG 224 HG2 0.05 -0.04 -0.11 -0.04 1.67 1.53 3hr8A1 ARG 224 HG3 0.01 0.07 -0.45 -0.04 1.67 1.27 3hr8A1 ARG 224 HD2 -0.10 0.32 -0.01 -0.04 3.22 3.39 3hr8A1 ARG 224 HD3 -0.06 -0.00 -0.08 -0.04 3.22 3.04 3hr8A1 MET 225 H 0.09 0.57 0.33 -0.55 8.47 8.91 3hr8A1 MET 225 HA -0.07 0.30 1.08 -0.75 4.52 5.09 3hr8A1 MET 225 HB2 -0.02 -0.11 0.12 -0.04 2.15 2.10 3hr8A1 MET 225 HB3 -0.05 -0.03 -0.15 -0.04 2.03 1.76 3hr8A1 MET 225 HG2 0.02 0.11 -0.29 -0.04 2.63 2.43 3hr8A1 MET 225 HG3 0.09 0.05 -0.25 -0.04 2.56 2.41 3hr8A1 MET 225 HE3 0.03 0.03 -0.18 -0.04 2.10 1.93 3hr8A1 GLU 226 H -0.24 0.75 0.35 -0.55 8.60 8.92 3hr8A1 GLU 226 HA -1.22 0.22 0.99 -0.75 4.29 3.53 3hr8A1 GLU 226 HB2 -0.70 -0.01 0.01 -0.04 2.09 1.35 3hr8A1 GLU 226 HB3 -0.21 0.03 0.21 -0.04 1.99 1.98 3hr8A1 GLU 226 HG2 -0.17 -0.03 -0.36 -0.04 2.34 1.74 3hr8A1 GLU 226 HG3 -0.34 -0.01 -0.07 -0.04 2.34 1.89 3hr8A1 VAL 227 H -0.31 0.68 0.42 -0.55 8.24 8.48 3hr8A1 VAL 227 HA -0.10 0.34 0.94 -0.75 4.13 4.55 3hr8A1 VAL 227 HB -0.07 -0.15 -0.03 -0.04 2.12 1.83 3hr8A1 VAL 227 HG13 -0.03 -0.01 -0.42 -0.04 0.97 0.47 3hr8A1 VAL 227 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.65 3hr8A1 ARG 228 H -0.05 0.66 0.35 -0.55 8.46 8.86 3hr8A1 ARG 228 HA -0.02 0.02 0.96 -0.75 4.34 4.55 3hr8A1 ARG 228 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.88 3hr8A1 ARG 228 HB3 -0.01 0.11 -0.01 -0.04 1.80 1.85 3hr8A1 ARG 228 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 3hr8A1 ARG 228 HG3 -0.05 -0.04 -0.47 -0.04 1.67 1.07 3hr8A1 ARG 228 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 3hr8A1 ARG 228 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 3hr8A1 ARG 229 H 0.00 0.04 0.21 -0.55 8.46 8.16 3hr8A1 ARG 229 HA 0.01 0.11 0.71 -0.75 4.34 4.42 3hr8A1 ARG 229 HB2 0.02 0.03 0.22 -0.04 1.90 2.13 3hr8A1 ARG 229 HB3 0.02 -0.08 0.18 -0.04 1.80 1.88 3hr8A1 ARG 229 HG2 0.03 0.14 -0.15 -0.04 1.67 1.65 3hr8A1 ARG 229 HG3 0.05 -0.01 0.05 -0.04 1.67 1.72 3hr8A1 ARG 229 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.17 3hr8A1 ARG 229 HD3 0.05 0.07 0.03 -0.04 3.22 3.32 3hr8A1 GLY 230 H 0.01 0.69 0.32 -0.55 8.43 8.91 3hr8A1 GLY 230 HA2 0.01 0.15 0.79 -0.51 4.01 4.45 3hr8A1 GLY 230 HA3 0.01 -0.09 0.26 -0.51 4.01 3.69 3hr8A1 GLU 231 H 0.03 0.07 0.14 -0.55 8.60 8.28 3hr8A1 GLU 231 HA 0.03 0.11 0.34 -0.75 4.29 4.02 3hr8A1 GLU 231 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 3hr8A1 GLU 231 HB3 0.03 0.14 0.07 -0.04 1.99 2.20 3hr8A1 GLU 231 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 3hr8A1 GLU 231 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 3hr8A1 PRO 232 HA 0.03 0.18 0.73 -0.51 4.44 4.87 3hr8A1 PRO 232 HB2 0.03 -0.02 -0.05 -0.04 2.28 2.19 3hr8A1 PRO 232 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 3hr8A1 PRO 232 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 3hr8A1 PRO 232 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 3hr8A1 PRO 232 HD2 0.03 0.08 0.21 -0.04 3.68 3.95 3hr8A1 PRO 232 HD3 0.03 0.14 0.23 -0.04 3.65 4.01 3hr8A1 ILE 233 H -0.06 0.69 0.27 -0.55 8.25 8.61 3hr8A1 ILE 233 HA 0.02 0.21 0.86 -0.75 4.18 4.51 3hr8A1 ILE 233 HB -0.14 -0.13 -0.12 -0.04 1.89 1.47 3hr8A1 ILE 233 HG12 0.09 0.07 -0.16 -0.04 1.49 1.45 3hr8A1 ILE 233 HG13 0.03 0.02 -0.40 -0.04 1.21 0.82 3hr8A1 ILE 233 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.62 3hr8A1 ILE 233 HD13 0.06 0.00 -0.33 -0.04 0.88 0.57 3hr8A1 LYS 234 H 0.01 0.25 0.09 -0.55 8.42 8.21 3hr8A1 LYS 234 HA -0.01 0.17 1.25 -0.75 4.32 4.97 3hr8A1 LYS 234 HB2 0.01 0.08 -0.40 -0.04 1.87 1.51 3hr8A1 LYS 234 HB3 0.01 -0.05 -0.31 -0.04 1.79 1.40 3hr8A1 LYS 234 HG2 0.01 -0.08 0.06 -0.04 1.46 1.42 3hr8A1 LYS 234 HG3 0.01 0.10 -0.11 -0.04 1.46 1.42 3hr8A1 LYS 234 HD2 0.02 0.02 -0.17 -0.04 1.69 1.52 3hr8A1 LYS 234 HD3 0.02 0.02 -0.07 -0.04 1.68 1.60 3hr8A1 LYS 234 HE2 0.02 -0.05 -0.27 -0.04 2.99 2.64 3hr8A1 LYS 234 HE3 0.02 0.00 -0.12 -0.04 2.99 2.85 3hr8A1 GLU 235 H -0.01 0.63 0.16 -0.55 8.60 8.82 3hr8A1 GLU 235 HA -0.00 0.09 0.80 -0.75 4.29 4.42 3hr8A1 GLU 235 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 3hr8A1 GLU 235 HB3 -0.02 0.00 0.21 -0.04 1.99 2.15 3hr8A1 GLU 235 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.25 3hr8A1 GLU 235 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3hr8A1 GLY 236 H -0.00 0.21 0.01 -0.55 8.43 8.10 3hr8A1 GLY 236 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 3hr8A1 GLY 236 HA3 -0.00 0.04 0.63 -0.51 4.01 4.17 3hr8A1 LYS 237 H 0.00 0.15 0.19 -0.55 8.42 8.21 3hr8A1 LYS 237 HA 0.01 0.24 0.77 -0.75 4.32 4.57 3hr8A1 LYS 237 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 3hr8A1 LYS 237 HB3 0.01 0.01 0.15 -0.04 1.79 1.91 3hr8A1 LYS 237 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 3hr8A1 LYS 237 HG3 0.01 0.14 -0.14 -0.04 1.46 1.42 3hr8A1 LYS 237 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 3hr8A1 LYS 237 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 3hr8A1 LYS 237 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hr8A1 LYS 237 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3hr8A1 ASP 238 H 0.00 0.33 0.00 -0.55 8.40 8.19 3hr8A1 ASP 238 HA 0.01 0.19 0.91 -0.75 4.63 4.99 3hr8A1 ASP 238 HB2 0.00 0.02 0.13 -0.04 2.71 2.83 3hr8A1 ASP 238 HB3 0.01 0.09 -0.03 -0.04 2.70 2.74 3hr8A1 VAL 239 H 0.04 0.19 0.10 -0.55 8.24 8.01 3hr8A1 VAL 239 HA 0.01 0.17 0.95 -0.75 4.13 4.50 3hr8A1 VAL 239 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3hr8A1 VAL 239 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 3hr8A1 VAL 239 HG23 0.19 -0.01 -0.04 -0.04 0.95 1.05 3hr8A1 ILE 240 H -0.08 0.70 0.38 -0.55 8.25 8.70 3hr8A1 ILE 240 HA -0.00 0.23 0.96 -0.75 4.18 4.62 3hr8A1 ILE 240 HB -0.12 -0.01 0.12 -0.04 1.89 1.84 3hr8A1 ILE 240 HG12 -0.10 0.05 -0.19 -0.04 1.49 1.21 3hr8A1 ILE 240 HG13 -0.23 -0.00 -0.30 -0.04 1.21 0.63 3hr8A1 ILE 240 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 3hr8A1 ILE 240 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 3hr8A1 GLY 241 H -0.31 0.34 0.26 -0.55 8.43 8.17 3hr8A1 GLY 241 HA2 -2.41 -0.02 0.32 -0.51 4.01 1.39 3hr8A1 GLY 241 HA3 -0.64 0.25 0.80 -0.51 4.01 3.90 3hr8A1 ASN 242 H -0.23 0.50 0.33 -0.55 8.53 8.59 3hr8A1 ASN 242 HA -0.03 0.10 0.57 -0.75 4.76 4.64 3hr8A1 ASN 242 HB2 0.04 0.26 -0.12 -0.04 2.88 3.01 3hr8A1 ASN 242 HB3 0.07 -0.01 -0.07 -0.04 2.79 2.73 3hr8A1 ASN 242 HD21 0.07 -0.09 -0.12 -0.04 7.03 6.85 3hr8A1 ASN 242 HD22 0.03 0.38 -0.36 -0.04 7.74 7.75 3hr8A1 VAL 243 H 0.05 0.68 0.12 -0.55 8.24 8.54 3hr8A1 VAL 243 HA 0.05 0.13 0.77 -0.75 4.13 4.33 3hr8A1 VAL 243 HB 0.03 -0.17 0.11 -0.04 2.12 2.06 3hr8A1 VAL 243 HG13 -0.05 0.03 0.02 -0.04 0.97 0.93 3hr8A1 VAL 243 HG23 0.19 0.03 -0.02 -0.04 0.95 1.11 3hr8A1 ILE 244 H -0.13 0.58 0.32 -0.55 8.25 8.48 3hr8A1 ILE 244 HA -0.03 0.22 0.81 -0.75 4.18 4.43 3hr8A1 ILE 244 HB -0.04 0.10 0.03 -0.04 1.89 1.94 3hr8A1 ILE 244 HG12 -0.07 -0.08 -0.32 -0.04 1.49 0.98 3hr8A1 ILE 244 HG13 -0.10 -0.05 -0.34 -0.04 1.21 0.68 3hr8A1 ILE 244 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 3hr8A1 ILE 244 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.54 3hr8A1 SER 245 H -0.05 0.57 0.32 -0.55 8.46 8.76 3hr8A1 SER 245 HA -0.08 0.36 1.03 -0.75 4.49 5.04 3hr8A1 SER 245 HB2 -0.04 0.04 -0.01 -0.04 3.95 3.89 3hr8A1 SER 245 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 3hr8A1 VAL 246 H -0.07 0.65 0.17 -0.55 8.24 8.44 3hr8A1 VAL 246 HA -0.09 0.26 0.85 -0.75 4.13 4.40 3hr8A1 VAL 246 HB -0.08 -0.06 0.05 -0.04 2.12 2.00 3hr8A1 VAL 246 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.61 3hr8A1 VAL 246 HG23 -0.06 -0.03 -0.35 -0.04 0.95 0.47 3hr8A1 LYS 247 H -0.09 0.64 0.24 -0.55 8.42 8.65 3hr8A1 LYS 247 HA -0.02 0.23 0.87 -0.75 4.32 4.65 3hr8A1 LYS 247 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 3hr8A1 LYS 247 HB3 -0.03 -0.09 0.17 -0.04 1.79 1.80 3hr8A1 LYS 247 HG2 0.08 0.01 -0.41 -0.04 1.46 1.10 3hr8A1 LYS 247 HG3 0.07 0.10 -0.21 -0.04 1.46 1.38 3hr8A1 LYS 247 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 3hr8A1 LYS 247 HD3 0.08 -0.08 -0.07 -0.04 1.68 1.58 3hr8A1 LYS 247 HE2 0.31 0.02 -0.09 -0.04 2.99 3.19 3hr8A1 LYS 247 HE3 0.16 0.10 -0.09 -0.04 2.99 3.11 3hr8A1 ILE 248 H -0.03 0.82 0.25 -0.55 8.25 8.75 3hr8A1 ILE 248 HA -0.04 0.12 0.86 -0.75 4.18 4.36 3hr8A1 ILE 248 HB -0.07 -0.07 0.25 -0.04 1.89 1.95 3hr8A1 ILE 248 HG12 -0.05 0.10 0.03 -0.04 1.49 1.54 3hr8A1 ILE 248 HG13 -0.05 0.16 -0.23 -0.04 1.21 1.05 3hr8A1 ILE 248 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.77 3hr8A1 ILE 248 HD13 -0.04 -0.04 -0.20 -0.04 0.88 0.55 3hr8A1 VAL 249 H -0.01 0.30 0.24 -0.55 8.24 8.23 3hr8A1 VAL 249 HA -0.11 0.07 0.45 -0.75 4.13 3.78 3hr8A1 VAL 249 HB 0.16 0.01 0.06 -0.04 2.12 2.31 3hr8A1 VAL 249 HG13 0.15 0.01 -0.06 -0.04 0.97 1.03 3hr8A1 VAL 249 HG23 0.19 0.01 -0.15 -0.04 0.95 0.96 3hr8A1 LYS 250 H -0.08 0.30 0.08 -0.55 8.42 8.16 3hr8A1 LYS 250 HA -0.24 0.18 0.67 -0.75 4.32 4.18 3hr8A1 LYS 250 HB2 -0.06 -0.03 -0.10 -0.04 1.87 1.63 3hr8A1 LYS 250 HB3 -0.03 -0.16 -0.04 -0.04 1.79 1.52 3hr8A1 LYS 250 HG2 -0.05 0.06 -0.19 -0.04 1.46 1.24 3hr8A1 LYS 250 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 3hr8A1 LYS 250 HD2 -0.07 -0.06 -0.05 -0.04 1.69 1.48 3hr8A1 LYS 250 HD3 -0.02 0.03 -0.28 -0.04 1.68 1.37 3hr8A1 LYS 250 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 3hr8A1 LYS 250 HE3 0.01 -0.14 -0.01 -0.04 2.99 2.80 3hr8A1 ASN 251 H -0.13 0.27 0.06 -0.55 8.53 8.18 3hr8A1 ASN 251 HA -0.03 0.21 0.87 -0.75 4.76 5.06 3hr8A1 ASN 251 HB2 -0.09 -0.10 -0.22 -0.04 2.88 2.43 3hr8A1 ASN 251 HB3 -0.08 0.14 -0.02 -0.04 2.79 2.79 3hr8A1 ASN 251 HD21 -0.02 0.34 0.04 -0.04 7.03 7.35 3hr8A1 ASN 251 HD22 -0.04 0.01 -0.10 -0.04 7.74 7.56 3hr8A1 LYS 252 H 0.00 0.58 0.28 -0.55 8.42 8.73 3hr8A1 LYS 252 HA 0.00 0.25 0.95 -0.75 4.32 4.77 3hr8A1 LYS 252 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 3hr8A1 LYS 252 HB3 0.03 0.07 0.17 -0.04 1.79 2.01 3hr8A1 LYS 252 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3hr8A1 LYS 252 HG3 0.03 0.06 0.03 -0.04 1.46 1.55 3hr8A1 LYS 252 HD2 0.01 0.14 -0.03 -0.04 1.69 1.77 3hr8A1 LYS 252 HD3 0.00 -0.12 -0.11 -0.04 1.68 1.41 3hr8A1 LYS 252 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 3hr8A1 LYS 252 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 3hr8A1 VAL 253 H 0.01 0.03 -0.07 -0.55 8.24 7.65 3hr8A1 VAL 253 HA 0.02 0.25 1.02 -0.75 4.13 4.67 3hr8A1 VAL 253 HB 0.02 0.02 0.09 -0.04 2.12 2.21 3hr8A1 VAL 253 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3hr8A1 VAL 253 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 3hr8A1 ALA 254 H -0.00 0.18 -0.05 -0.55 8.40 7.98 3hr8A1 ALA 254 HA 0.01 0.07 0.35 -0.75 4.34 4.02 3hr8A1 ALA 254 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.40 3hr8A1 PRO 255 HA 0.01 0.05 0.39 -0.51 4.44 4.38 3hr8A1 PRO 255 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 3hr8A1 PRO 255 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 3hr8A1 PRO 255 HG2 0.03 -0.03 -0.30 -0.04 2.03 1.68 3hr8A1 PRO 255 HG3 0.03 -0.00 -0.03 -0.04 2.03 1.98 3hr8A1 PRO 255 HD2 0.01 0.09 0.10 -0.04 3.68 3.85 3hr8A1 PRO 255 HD3 0.02 0.10 0.14 -0.04 3.65 3.87 3hr8A1 PRO 256 HA -0.15 0.11 0.50 -0.51 4.44 4.39 3hr8A1 PRO 256 HB2 -1.04 0.03 -0.01 -0.04 2.28 1.22 3hr8A1 PRO 256 HB3 -0.32 -0.14 0.07 -0.04 2.02 1.59 3hr8A1 PRO 256 HG2 -0.05 -0.04 -0.03 -0.04 2.03 1.87 3hr8A1 PRO 256 HG3 -0.14 0.04 0.08 -0.04 2.03 1.97 3hr8A1 PRO 256 HD2 0.04 -0.02 0.16 -0.04 3.68 3.82 3hr8A1 PRO 256 HD3 -0.03 0.31 0.24 -0.04 3.65 4.13 3hr8A1 PHE 257 H -0.37 0.69 0.27 -0.55 8.34 8.38 3hr8A1 PHE 257 HA 0.00 -0.03 0.26 -0.75 4.62 4.11 3hr8A1 PHE 257 HB2 0.01 0.22 -0.06 -0.04 3.15 3.28 3hr8A1 PHE 257 HB3 0.00 -0.11 0.15 -0.04 3.06 3.06 3hr8A1 PHE 257 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 3hr8A1 PHE 257 HE2 0.01 -0.05 0.03 -0.04 7.38 7.33 3hr8A1 PHE 257 HZ 0.01 -0.03 0.05 -0.04 7.32 7.31 3hr8A1 LYS 258 H 0.01 0.19 -0.22 -0.55 8.42 7.84 3hr8A1 LYS 258 HA 0.04 0.12 0.86 -0.75 4.32 4.58 3hr8A1 LYS 258 HB2 -0.02 0.17 0.12 -0.04 1.87 2.11 3hr8A1 LYS 258 HB3 -0.02 -0.10 -0.00 -0.04 1.79 1.63 3hr8A1 LYS 258 HG2 0.03 -0.09 0.01 -0.04 1.46 1.36 3hr8A1 LYS 258 HG3 0.04 0.10 -0.17 -0.04 1.46 1.39 3hr8A1 LYS 258 HD2 -0.00 0.27 0.02 -0.04 1.69 1.94 3hr8A1 LYS 258 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.53 3hr8A1 LYS 258 HE2 0.03 0.11 -0.06 -0.04 2.99 3.04 3hr8A1 LYS 258 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3hr8A1 THR 259 H 0.00 0.24 0.13 -0.55 8.28 8.10 3hr8A1 THR 259 HA -0.02 0.22 1.01 -0.75 4.39 4.85 3hr8A1 THR 259 HB -0.00 0.01 0.06 -0.04 4.32 4.35 3hr8A1 THR 259 HG23 -0.03 -0.04 -0.30 -0.04 1.22 0.81 3hr8A1 ALA 260 H -0.06 0.64 0.24 -0.55 8.40 8.67 3hr8A1 ALA 260 HA -0.09 0.20 0.82 -0.75 4.34 4.52 3hr8A1 ALA 260 HB3 -0.10 -0.02 -0.21 -0.04 1.41 1.04 3hr8A1 GLN 261 H -0.11 0.26 0.15 -0.55 8.47 8.22 3hr8A1 GLN 261 HA -0.15 0.29 1.03 -0.75 4.36 4.78 3hr8A1 GLN 261 HB2 -0.10 -0.01 0.13 -0.04 2.15 2.12 3hr8A1 GLN 261 HB3 -0.14 0.01 0.06 -0.04 2.02 1.91 3hr8A1 GLN 261 HG2 -0.06 0.00 -0.22 -0.04 2.40 2.09 3hr8A1 GLN 261 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 3hr8A1 GLN 261 HE21 -0.03 -0.03 -0.09 -0.04 6.97 6.77 3hr8A1 GLN 261 HE22 -0.03 0.04 -0.19 -0.04 7.69 7.46 3hr8A1 THR 262 H -0.30 0.59 0.25 -0.55 8.28 8.26 3hr8A1 THR 262 HA -0.90 0.18 0.62 -0.75 4.39 3.53 3hr8A1 THR 262 HB -0.20 -0.01 -0.26 -0.04 4.32 3.81 3hr8A1 THR 262 HG23 -0.14 0.01 -0.24 -0.04 1.22 0.81 3hr8A1 TYR 263 H -0.06 0.19 0.09 -0.55 8.29 7.96 3hr8A1 TYR 263 HA 0.00 0.23 1.03 -0.75 4.56 5.07 3hr8A1 TYR 263 HB2 0.15 -0.06 -0.08 -0.04 3.06 3.03 3hr8A1 TYR 263 HB3 0.05 0.06 -0.18 -0.04 2.98 2.87 3hr8A1 TYR 263 HD2 0.12 -0.02 -0.12 -0.04 7.15 7.09 3hr8A1 TYR 263 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 3hr8A1 ILE 264 H 0.02 0.68 0.23 -0.55 8.25 8.64 3hr8A1 ILE 264 HA 0.06 0.19 0.72 -0.75 4.18 4.39 3hr8A1 ILE 264 HB 0.04 0.06 0.11 -0.04 1.89 2.06 3hr8A1 ILE 264 HG12 0.09 -0.01 -0.22 -0.04 1.49 1.30 3hr8A1 ILE 264 HG13 0.03 0.00 -0.24 -0.04 1.21 0.96 3hr8A1 ILE 264 HG23 0.16 -0.04 -0.26 -0.04 0.93 0.74 3hr8A1 ILE 264 HD13 0.09 0.01 -0.09 -0.04 0.88 0.85 3hr8A1 ILE 265 H -0.01 0.77 0.28 -0.55 8.25 8.74 3hr8A1 ILE 265 HA -0.30 0.19 0.89 -0.75 4.18 4.20 3hr8A1 ILE 265 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 3hr8A1 ILE 265 HG12 -0.22 -0.02 -0.07 -0.04 1.49 1.14 3hr8A1 ILE 265 HG13 -0.35 -0.04 -0.02 -0.04 1.21 0.76 3hr8A1 ILE 265 HG23 -0.14 0.05 -0.04 -0.04 0.93 0.76 3hr8A1 ILE 265 HD13 -0.80 0.02 -0.23 -0.04 0.88 -0.17 3hr8A1 TYR 266 H -0.37 0.68 0.37 -0.55 8.29 8.42 3hr8A1 TYR 266 HA 0.01 -0.09 0.34 -0.75 4.56 4.07 3hr8A1 TYR 266 HB2 -0.02 0.09 0.10 -0.04 3.06 3.18 3hr8A1 TYR 266 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.92 3hr8A1 TYR 266 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 3hr8A1 TYR 266 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 3hr8A1 GLY 267 H 0.20 0.06 0.17 -0.55 8.43 8.31 3hr8A1 GLY 267 HA2 0.22 -0.04 0.36 -0.51 4.01 4.03 3hr8A1 GLY 267 HA3 0.12 0.17 0.55 -0.51 4.01 4.35 3hr8A1 LYS 268 H 0.19 0.46 -0.30 -0.55 8.42 8.21 3hr8A1 LYS 268 HA 0.01 0.28 0.89 -0.75 4.32 4.75 3hr8A1 LYS 268 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.80 3hr8A1 LYS 268 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 3hr8A1 LYS 268 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 3hr8A1 LYS 268 HG3 0.04 -0.01 -0.47 -0.04 1.46 0.97 3hr8A1 LYS 268 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.53 3hr8A1 LYS 268 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.50 3hr8A1 LYS 268 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 3hr8A1 LYS 268 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 3hr8A1 GLY 269 H 0.24 0.30 0.19 -0.55 8.43 8.61 3hr8A1 GLY 269 HA2 0.26 -0.07 0.28 -0.51 4.01 3.97 3hr8A1 GLY 269 HA3 0.09 0.23 0.72 -0.51 4.01 4.54 3hr8A1 ILE 270 H 0.72 0.22 0.07 -0.55 8.25 8.71 3hr8A1 ILE 270 HA 0.05 0.36 0.79 -0.75 4.18 4.62 3hr8A1 ILE 270 HB -0.63 0.12 0.13 -0.04 1.89 1.47 3hr8A1 ILE 270 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 3hr8A1 ILE 270 HG13 0.01 -0.11 -0.10 -0.04 1.21 0.98 3hr8A1 ILE 270 HG23 -0.07 -0.03 -0.04 -0.04 0.93 0.75 3hr8A1 ILE 270 HD13 -0.17 -0.00 -0.19 -0.04 0.88 0.48 3hr8A1 ASP 271 H 0.05 0.26 0.09 -0.55 8.40 8.25 3hr8A1 ASP 271 HA 0.06 0.16 0.30 -0.75 4.63 4.40 3hr8A1 ASP 271 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 3hr8A1 ASP 271 HB3 0.06 -0.09 0.13 -0.04 2.70 2.77 3hr8A1 ARG 272 H 0.05 0.26 0.25 -0.55 8.46 8.47 3hr8A1 ARG 272 HA 0.03 0.07 0.30 -0.75 4.34 3.98 3hr8A1 ARG 272 HB2 0.02 0.16 0.18 -0.04 1.90 2.22 3hr8A1 ARG 272 HB3 0.02 -0.00 0.16 -0.04 1.80 1.94 3hr8A1 ARG 272 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 3hr8A1 ARG 272 HG3 0.01 0.08 -0.01 -0.04 1.67 1.71 3hr8A1 ARG 272 HD2 0.01 0.04 -0.13 -0.04 3.22 3.10 3hr8A1 ARG 272 HD3 0.01 -0.09 -0.60 -0.04 3.22 2.50 3hr8A1 GLU 273 H 0.04 0.13 -0.14 -0.55 8.60 8.09 3hr8A1 GLU 273 HA 0.03 0.12 0.41 -0.75 4.29 4.09 3hr8A1 GLU 273 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 3hr8A1 GLU 273 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 3hr8A1 GLU 273 HG2 -0.01 0.06 -0.29 -0.04 2.34 2.07 3hr8A1 GLU 273 HG3 0.01 0.02 -0.15 -0.04 2.34 2.17 3hr8A1 TYR 274 H 0.15 0.10 -0.26 -0.55 8.29 7.73 3hr8A1 TYR 274 HA -0.04 0.07 0.49 -0.75 4.56 4.33 3hr8A1 TYR 274 HB2 -0.05 -0.01 0.03 -0.04 3.06 3.00 3hr8A1 TYR 274 HB3 -0.01 0.09 0.05 -0.04 2.98 3.07 3hr8A1 TYR 274 HD2 -0.12 0.01 -0.20 -0.04 7.15 6.81 3hr8A1 TYR 274 HE2 -0.40 -0.01 -0.15 -0.04 6.85 6.25 3hr8A1 GLU 275 H 0.18 0.60 -0.16 -0.55 8.60 8.68 3hr8A1 GLU 275 HA 0.22 0.02 0.37 -0.75 4.29 4.14 3hr8A1 GLU 275 HB2 0.23 0.02 0.06 -0.04 2.09 2.36 3hr8A1 GLU 275 HB3 0.09 0.14 0.09 -0.04 1.99 2.27 3hr8A1 GLU 275 HG2 0.11 0.03 -0.12 -0.04 2.34 2.32 3hr8A1 GLU 275 HG3 0.23 -0.01 0.08 -0.04 2.34 2.60 3hr8A1 LEU 276 H 0.05 0.51 -0.17 -0.55 8.37 8.21 3hr8A1 LEU 276 HA 0.00 -0.00 0.34 -0.75 4.35 3.94 3hr8A1 LEU 276 HB2 0.01 0.07 0.10 -0.04 1.64 1.79 3hr8A1 LEU 276 HB3 0.02 0.03 0.14 -0.04 1.64 1.80 3hr8A1 LEU 276 HG -0.01 -0.01 -0.23 -0.04 1.64 1.34 3hr8A1 LEU 276 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3hr8A1 LEU 276 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3hr8A1 PHE 277 H 0.07 0.56 -0.20 -0.55 8.34 8.22 3hr8A1 PHE 277 HA -0.14 0.03 0.36 -0.75 4.62 4.12 3hr8A1 PHE 277 HB2 -0.18 0.04 0.03 -0.04 3.15 3.00 3hr8A1 PHE 277 HB3 -0.32 0.08 0.12 -0.04 3.06 2.90 3hr8A1 PHE 277 HD2 -0.35 0.03 -0.12 -0.04 7.28 6.80 3hr8A1 PHE 277 HE2 -0.55 -0.02 -0.13 -0.04 7.38 6.64 3hr8A1 PHE 277 HZ -2.12 -0.02 -0.19 -0.04 7.32 4.96 3hr8A1 ASN 278 H -0.21 0.46 -0.17 -0.55 8.53 8.07 3hr8A1 ASN 278 HA -0.46 0.01 0.40 -0.75 4.76 3.95 3hr8A1 ASN 278 HB2 -0.35 0.09 0.14 -0.04 2.88 2.72 3hr8A1 ASN 278 HB3 -0.17 -0.01 -0.03 -0.04 2.79 2.54 3hr8A1 ASN 278 HD21 -1.13 -0.10 -0.05 -0.04 7.03 5.71 3hr8A1 ASN 278 HD22 -1.05 0.43 0.04 -0.04 7.74 7.12 3hr8A1 ILE 279 H -0.05 0.65 -0.10 -0.55 8.25 8.19 3hr8A1 ILE 279 HA -0.01 0.05 0.49 -0.75 4.18 3.95 3hr8A1 ILE 279 HB -0.01 0.06 0.13 -0.04 1.89 2.02 3hr8A1 ILE 279 HG12 0.02 0.01 0.03 -0.04 1.49 1.52 3hr8A1 ILE 279 HG13 0.09 0.13 0.08 -0.04 1.21 1.47 3hr8A1 ILE 279 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 3hr8A1 ILE 279 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.72 3hr8A1 ALA 280 H -0.09 0.74 -0.05 -0.55 8.40 8.45 3hr8A1 ALA 280 HA -0.03 0.02 0.35 -0.75 4.34 3.94 3hr8A1 ALA 280 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 3hr8A1 VAL 281 H -0.30 0.50 -0.30 -0.55 8.24 7.59 3hr8A1 VAL 281 HA -0.10 0.25 0.52 -0.75 4.13 4.04 3hr8A1 VAL 281 HB -0.44 0.06 0.14 -0.04 2.12 1.85 3hr8A1 VAL 281 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 3hr8A1 VAL 281 HG23 -0.75 0.01 -0.09 -0.04 0.95 0.08 3hr8A1 ASN 282 H -0.11 0.56 -0.00 -0.55 8.53 8.43 3hr8A1 ASN 282 HA -0.02 -0.00 0.54 -0.75 4.76 4.52 3hr8A1 ASN 282 HB2 -0.01 0.08 0.21 -0.04 2.88 3.12 3hr8A1 ASN 282 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 3hr8A1 ASN 282 HD21 0.05 -0.12 -0.05 -0.04 7.03 6.87 3hr8A1 ASN 282 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.66 3hr8A1 GLU 283 H -0.01 0.56 -0.19 -0.55 8.60 8.41 3hr8A1 GLU 283 HA 0.04 0.10 0.58 -0.75 4.29 4.25 3hr8A1 GLU 283 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 3hr8A1 GLU 283 HB3 0.05 -0.01 0.13 -0.04 1.99 2.12 3hr8A1 GLU 283 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 3hr8A1 GLU 283 HG3 0.10 -0.09 -0.05 -0.04 2.34 2.26 3hr8A1 GLY 284 H 0.00 0.34 -0.58 -0.55 8.43 7.64 3hr8A1 GLY 284 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 3hr8A1 GLY 284 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 3hr8A1 ILE 285 H 0.03 0.40 -0.16 -0.55 8.25 7.97 3hr8A1 ILE 285 HA 0.10 0.12 0.62 -0.75 4.18 4.27 3hr8A1 ILE 285 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 3hr8A1 ILE 285 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.49 3hr8A1 ILE 285 HG13 0.05 0.16 -0.18 -0.04 1.21 1.20 3hr8A1 ILE 285 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.94 3hr8A1 ILE 285 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 3hr8A1 VAL 286 H 0.04 0.37 -0.11 -0.55 8.24 7.98 3hr8A1 VAL 286 HA 0.23 0.22 0.92 -0.75 4.13 4.74 3hr8A1 VAL 286 HB -0.05 -0.08 -0.15 -0.04 2.12 1.80 3hr8A1 VAL 286 HG13 0.19 -0.00 -0.23 -0.04 0.97 0.88 3hr8A1 VAL 286 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 3hr8A1 ASP 287 H 0.19 0.46 0.21 -0.55 8.40 8.70 3hr8A1 ASP 287 HA 0.10 0.28 1.04 -0.75 4.63 5.30 3hr8A1 ASP 287 HB2 0.06 -0.03 0.01 -0.04 2.71 2.71 3hr8A1 ASP 287 HB3 0.06 0.11 -0.02 -0.04 2.70 2.81 3hr8A1 ARG 288 H 0.04 0.24 0.16 -0.55 8.46 8.34 3hr8A1 ARG 288 HA -0.26 0.24 0.80 -0.75 4.34 4.36 3hr8A1 ARG 288 HB2 -0.10 -0.02 -0.08 -0.04 1.90 1.66 3hr8A1 ARG 288 HB3 -0.06 -0.01 0.13 -0.04 1.80 1.82 3hr8A1 ARG 288 HG2 -0.20 0.11 -0.26 -0.04 1.67 1.28 3hr8A1 ARG 288 HG3 -0.89 -0.06 -0.24 -0.04 1.67 0.44 3hr8A1 ARG 288 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.04 3hr8A1 ARG 288 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.07 3hr8A1 LYS 289 H 0.09 0.82 0.19 -0.55 8.42 8.96 3hr8A1 LYS 289 HA 0.04 0.16 0.93 -0.75 4.32 4.69 3hr8A1 LYS 289 HB2 0.29 -0.04 0.12 -0.04 1.87 2.20 3hr8A1 LYS 289 HB3 0.05 -0.01 0.04 -0.04 1.79 1.82 3hr8A1 LYS 289 HG2 -0.00 0.07 -0.12 -0.04 1.46 1.36 3hr8A1 LYS 289 HG3 0.13 -0.03 -0.38 -0.04 1.46 1.14 3hr8A1 LYS 289 HD2 -0.53 -0.03 -0.11 -0.04 1.69 0.98 3hr8A1 LYS 289 HD3 -0.19 -0.00 -0.07 -0.04 1.68 1.38 3hr8A1 LYS 289 HE2 -0.13 0.03 -0.11 -0.04 2.99 2.74 3hr8A1 LYS 289 HE3 -0.16 -0.00 -0.18 -0.04 2.99 2.61 3hr8A1 GLY 290 H 0.02 0.22 0.02 -0.55 8.43 8.14 3hr8A1 GLY 290 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 3hr8A1 GLY 290 HA3 0.11 0.02 0.63 -0.51 4.01 4.26 3hr8A1 SER 291 H 0.19 0.15 0.20 -0.55 8.46 8.46 3hr8A1 SER 291 HA -0.10 0.17 0.59 -0.75 4.49 4.39 3hr8A1 SER 291 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 3hr8A1 SER 291 HB3 -0.14 0.03 0.09 -0.04 3.93 3.86 3hr8A1 TRP 292 H 0.18 0.45 -0.38 -0.55 7.97 7.68 3hr8A1 TRP 292 HA -0.11 0.15 0.77 -0.75 4.62 4.67 3hr8A1 TRP 292 HB2 0.07 0.14 0.10 -0.04 3.23 3.50 3hr8A1 TRP 292 HB3 -0.22 0.01 -0.07 -0.04 3.23 2.90 3hr8A1 TRP 292 HD1 -0.01 -0.05 0.06 -0.04 7.22 7.18 3hr8A1 TRP 292 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 3hr8A1 TRP 292 HE3 -0.16 -0.00 -0.19 -0.04 7.59 7.20 3hr8A1 TRP 292 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 3hr8A1 TRP 292 HZ3 -0.05 0.02 -0.04 -0.04 7.13 7.03 3hr8A1 TRP 292 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.17 3hr8A1 TYR 293 H 0.05 0.54 0.29 -0.55 8.29 8.62 3hr8A1 TYR 293 HA 0.09 0.34 1.12 -0.75 4.56 5.36 3hr8A1 TYR 293 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.02 3hr8A1 TYR 293 HB3 0.15 0.06 -0.08 -0.04 2.98 3.06 3hr8A1 TYR 293 HD2 0.01 0.10 -0.22 -0.04 7.15 7.00 3hr8A1 TYR 293 HE2 -0.00 -0.06 -0.16 -0.04 6.85 6.59 3hr8A1 TYR 294 H 0.28 0.83 0.39 -0.55 8.29 9.24 3hr8A1 TYR 294 HA 0.09 0.19 1.18 -0.75 4.56 5.27 3hr8A1 TYR 294 HB2 0.06 0.00 -0.07 -0.04 3.06 3.01 3hr8A1 TYR 294 HB3 0.04 0.03 -0.10 -0.04 2.98 2.91 3hr8A1 TYR 294 HD2 0.03 0.06 -0.33 -0.04 7.15 6.87 3hr8A1 TYR 294 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 3hr8A1 TYR 295 H 0.26 0.66 0.37 -0.55 8.29 9.03 3hr8A1 TYR 295 HA 0.10 0.24 0.87 -0.75 4.56 5.01 3hr8A1 TYR 295 HB2 0.09 0.00 -0.09 -0.04 3.06 3.02 3hr8A1 TYR 295 HB3 0.08 -0.05 0.03 -0.04 2.98 3.00 3hr8A1 TYR 295 HD2 0.08 0.09 -0.04 -0.04 7.15 7.25 3hr8A1 TYR 295 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 3hr8A1 THR 296 H -0.46 0.31 0.14 -0.55 8.28 7.72 3hr8A1 THR 296 HA -0.22 0.26 1.03 -0.75 4.39 4.70 3hr8A1 THR 296 HB -0.21 0.02 0.11 -0.04 4.32 4.20 3hr8A1 THR 296 HG23 -0.12 0.08 -0.28 -0.04 1.22 0.86 3hr8A1 THR 297 H -0.19 0.62 0.14 -0.55 8.28 8.31 3hr8A1 THR 297 HA -0.14 0.12 0.45 -0.75 4.39 4.06 3hr8A1 THR 297 HB 0.08 -0.06 0.13 -0.04 4.32 4.43 3hr8A1 THR 297 HG23 0.17 0.06 0.01 -0.04 1.22 1.41 3hr8A1 LEU 298 H 0.05 0.15 0.16 -0.55 8.37 8.19 3hr8A1 LEU 298 HA -0.01 0.17 0.40 -0.75 4.35 4.16 3hr8A1 LEU 298 HB2 0.04 -0.07 0.13 -0.04 1.64 1.71 3hr8A1 LEU 298 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3hr8A1 LEU 298 HG 0.09 -0.02 0.09 -0.04 1.64 1.75 3hr8A1 LEU 298 HD13 0.06 0.01 0.03 -0.04 0.93 0.98 3hr8A1 LEU 298 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 3hr8A1 LYS 299 H 0.02 -0.00 -0.23 -0.55 8.42 7.65 3hr8A1 LYS 299 HA 0.00 0.15 0.38 -0.75 4.32 4.10 3hr8A1 LYS 299 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 3hr8A1 LYS 299 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 3hr8A1 LYS 299 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 3hr8A1 LYS 299 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 3hr8A1 LYS 299 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3hr8A1 LYS 299 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 3hr8A1 LYS 299 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 3hr8A1 LYS 299 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 3hr8A1 GLY 300 H -0.04 0.51 -0.97 -0.55 8.43 7.39 3hr8A1 GLY 300 HA2 -0.05 0.09 0.18 -0.51 4.01 3.72 3hr8A1 GLY 300 HA3 -0.02 0.10 0.34 -0.51 4.01 3.91 3hr8A1 GLU 301 H -0.01 -0.01 -0.35 -0.55 8.60 7.68 3hr8A1 GLU 301 HA -0.00 0.10 0.49 -0.75 4.29 4.12 3hr8A1 GLU 301 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 3hr8A1 GLU 301 HB3 0.03 -0.12 0.05 -0.04 1.99 1.91 3hr8A1 GLU 301 HG2 0.05 0.06 -0.41 -0.04 2.34 2.00 3hr8A1 GLU 301 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 3hr8A1 GLU 302 H -0.01 0.16 0.21 -0.55 8.60 8.42 3hr8A1 GLU 302 HA -0.03 0.23 1.09 -0.75 4.29 4.84 3hr8A1 GLU 302 HB2 -0.05 0.05 0.09 -0.04 2.09 2.14 3hr8A1 GLU 302 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.96 3hr8A1 GLU 302 HG2 0.06 0.06 -0.15 -0.04 2.34 2.26 3hr8A1 GLU 302 HG3 -0.05 0.01 -0.13 -0.04 2.34 2.13 3hr8A1 VAL 303 H 0.10 1.01 0.42 -0.55 8.24 9.22 3hr8A1 VAL 303 HA 0.11 0.16 1.04 -0.75 4.13 4.69 3hr8A1 VAL 303 HB 0.15 0.01 -0.05 -0.04 2.12 2.20 3hr8A1 VAL 303 HG13 0.18 0.02 -0.12 -0.04 0.97 1.01 3hr8A1 VAL 303 HG23 0.13 0.00 -0.24 -0.04 0.95 0.81 3hr8A1 SER 304 H 0.05 0.18 0.16 -0.55 8.46 8.30 3hr8A1 SER 304 HA -0.32 0.14 0.70 -0.75 4.49 4.26 3hr8A1 SER 304 HB2 0.16 0.03 0.07 -0.04 3.95 4.17 3hr8A1 SER 304 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 3hr8A1 LEU 305 H -0.32 0.75 0.41 -0.55 8.37 8.66 3hr8A1 LEU 305 HA -1.28 0.09 0.48 -0.75 4.35 2.89 3hr8A1 LEU 305 HB2 -0.07 0.11 -0.09 -0.04 1.64 1.55 3hr8A1 LEU 305 HB3 -0.15 -0.08 -0.04 -0.04 1.64 1.32 3hr8A1 LEU 305 HG -0.07 0.01 -0.07 -0.04 1.64 1.46 3hr8A1 LEU 305 HD13 -0.17 0.01 -0.23 -0.04 0.93 0.50 3hr8A1 LEU 305 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.78 3hr8A1 GLY 306 H -0.12 0.10 -0.03 -0.55 8.43 7.84 3hr8A1 GLY 306 HA2 0.09 0.01 0.23 -0.51 4.01 3.83 3hr8A1 GLY 306 HA3 -0.09 0.24 0.77 -0.51 4.01 4.41 3hr8A1 GLN 307 H -0.55 0.15 0.12 -0.55 8.47 7.65 3hr8A1 GLN 307 HA -0.91 0.17 0.78 -0.75 4.36 3.65 3hr8A1 GLN 307 HB2 -2.72 -0.02 0.07 -0.04 2.15 -0.56 3hr8A1 GLN 307 HB3 -0.77 -0.02 0.17 -0.04 2.02 1.36 3hr8A1 GLN 307 HG2 -0.54 -0.01 -0.16 -0.04 2.40 1.66 3hr8A1 GLN 307 HG3 -1.28 0.01 -0.09 -0.04 2.39 0.99 3hr8A1 GLN 307 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3hr8A1 GLN 307 HE22 -0.20 -0.04 -0.01 -0.04 7.69 7.40 3hr8A1 GLY 308 H -0.08 0.57 0.31 -0.55 8.43 8.69 3hr8A1 GLY 308 HA2 0.07 0.06 0.41 -0.51 4.01 4.05 3hr8A1 GLY 308 HA3 -0.12 0.06 0.49 -0.51 4.01 3.93 3hr8A1 SER 309 H -0.06 0.18 0.13 -0.55 8.46 8.16 3hr8A1 SER 309 HA -0.86 0.12 0.28 -0.75 4.49 3.28 3hr8A1 SER 309 HB2 -0.02 0.08 0.07 -0.04 3.95 4.04 3hr8A1 SER 309 HB3 -0.08 -0.02 0.13 -0.04 3.93 3.92 3hr8A1 SER 310 H -0.14 0.11 -0.07 -0.55 8.46 7.81 3hr8A1 SER 310 HA -0.13 0.06 0.29 -0.75 4.49 3.96 3hr8A1 SER 310 HB2 -0.09 0.06 -0.00 -0.04 3.95 3.88 3hr8A1 SER 310 HB3 -0.06 0.05 0.04 -0.04 3.93 3.91 3hr8A1 ASN 311 H -0.17 0.18 -0.31 -0.55 8.53 7.68 3hr8A1 ASN 311 HA -0.08 0.05 0.54 -0.75 4.76 4.51 3hr8A1 ASN 311 HB2 -0.18 0.24 -0.06 -0.04 2.88 2.84 3hr8A1 ASN 311 HB3 -0.09 0.01 0.00 -0.04 2.79 2.67 3hr8A1 ASN 311 HD21 -0.11 -0.05 0.04 -0.04 7.03 6.87 3hr8A1 ASN 311 HD22 -0.21 0.29 0.16 -0.04 7.74 7.94 3hr8A1 ALA 312 H -0.35 0.43 -0.27 -0.55 8.40 7.67 3hr8A1 ALA 312 HA -0.16 0.30 0.34 -0.75 4.34 4.08 3hr8A1 ALA 312 HB3 -0.69 -0.00 -0.10 -0.04 1.41 0.58 3hr8A1 VAL 313 H -0.47 0.63 -0.19 -0.55 8.24 7.66 3hr8A1 VAL 313 HA -0.18 0.04 0.37 -0.75 4.13 3.61 3hr8A1 VAL 313 HB -0.17 0.09 0.08 -0.04 2.12 2.08 3hr8A1 VAL 313 HG13 0.02 -0.04 -0.27 -0.04 0.97 0.64 3hr8A1 VAL 313 HG23 -0.39 0.03 -0.02 -0.04 0.95 0.52 3hr8A1 GLN 314 H -0.09 0.50 -0.15 -0.55 8.47 8.18 3hr8A1 GLN 314 HA -0.03 -0.02 0.44 -0.75 4.36 4.00 3hr8A1 GLN 314 HB2 -0.04 0.01 0.13 -0.04 2.15 2.22 3hr8A1 GLN 314 HB3 -0.02 0.12 0.15 -0.04 2.02 2.23 3hr8A1 GLN 314 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 3hr8A1 GLN 314 HG3 -0.02 0.00 -0.14 -0.04 2.39 2.19 3hr8A1 GLN 314 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 3hr8A1 GLN 314 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 3hr8A1 PHE 315 H 0.09 0.64 -0.19 -0.55 8.34 8.32 3hr8A1 PHE 315 HA -0.03 -0.02 0.41 -0.75 4.62 4.23 3hr8A1 PHE 315 HB2 -0.04 0.15 0.19 -0.04 3.15 3.40 3hr8A1 PHE 315 HB3 -0.06 0.12 0.20 -0.04 3.06 3.28 3hr8A1 PHE 315 HD2 0.01 -0.00 -0.16 -0.04 7.28 7.08 3hr8A1 PHE 315 HE2 0.05 -0.05 -0.08 -0.04 7.38 7.26 3hr8A1 PHE 315 HZ 0.06 -0.06 -0.09 -0.04 7.32 7.19 3hr8A1 LEU 316 H 0.10 0.47 -0.28 -0.55 8.37 8.11 3hr8A1 LEU 316 HA 0.05 0.00 0.35 -0.75 4.35 4.00 3hr8A1 LEU 316 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 3hr8A1 LEU 316 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.52 3hr8A1 LEU 316 HG 0.09 0.25 0.02 -0.04 1.64 1.97 3hr8A1 LEU 316 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 3hr8A1 LEU 316 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.86 3hr8A1 LYS 317 H -0.03 0.42 -0.17 -0.55 8.42 8.09 3hr8A1 LYS 317 HA -0.03 -0.01 0.45 -0.75 4.32 3.97 3hr8A1 LYS 317 HB2 -0.03 0.15 0.19 -0.04 1.87 2.14 3hr8A1 LYS 317 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.72 3hr8A1 LYS 317 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3hr8A1 LYS 317 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 3hr8A1 LYS 317 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 3hr8A1 LYS 317 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.65 3hr8A1 LYS 317 HE2 0.01 -0.08 -0.10 -0.04 2.99 2.77 3hr8A1 LYS 317 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 3hr8A1 ASP 318 H -0.12 0.54 -0.16 -0.55 8.40 8.12 3hr8A1 ASP 318 HA -0.09 0.03 0.45 -0.75 4.63 4.26 3hr8A1 ASP 318 HB2 -0.23 0.07 0.10 -0.04 2.71 2.61 3hr8A1 ASP 318 HB3 -0.15 -0.07 0.10 -0.04 2.70 2.54 3hr8A1 ASN 319 H -0.22 0.31 -0.56 -0.55 8.53 7.52 3hr8A1 ASN 319 HA -0.17 0.16 0.93 -0.75 4.76 4.93 3hr8A1 ASN 319 HB2 -0.51 0.08 0.13 -0.04 2.88 2.53 3hr8A1 ASN 319 HB3 -0.22 -0.20 0.13 -0.04 2.79 2.46 3hr8A1 ASN 319 HD21 -0.88 -0.05 -0.10 -0.04 7.03 5.96 3hr8A1 ASN 319 HD22 -1.25 0.54 0.02 -0.04 7.74 7.02 3hr8A1 PRO 320 HA -0.03 0.10 0.29 -0.51 4.44 4.29 3hr8A1 PRO 320 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.23 3hr8A1 PRO 320 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 3hr8A1 PRO 320 HG2 -0.03 0.03 0.06 -0.04 2.03 2.04 3hr8A1 PRO 320 HG3 -0.04 0.18 0.07 -0.04 2.03 2.20 3hr8A1 PRO 320 HD2 -0.06 0.05 0.09 -0.04 3.68 3.72 3hr8A1 PRO 320 HD3 -0.09 0.27 -0.54 -0.04 3.65 3.25 3hr8A1 GLU 321 H -0.03 0.15 -0.27 -0.55 8.60 7.91 3hr8A1 GLU 321 HA 0.01 0.10 0.38 -0.75 4.29 4.02 3hr8A1 GLU 321 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 3hr8A1 GLU 321 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 3hr8A1 GLU 321 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 3hr8A1 GLU 321 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3hr8A1 ILE 322 H 0.01 0.21 -0.12 -0.55 8.25 7.80 3hr8A1 ILE 322 HA 0.09 0.03 0.56 -0.75 4.18 4.11 3hr8A1 ILE 322 HB 0.08 0.20 0.11 -0.04 1.89 2.24 3hr8A1 ILE 322 HG12 0.21 -0.02 -0.01 -0.04 1.49 1.63 3hr8A1 ILE 322 HG13 0.10 -0.09 -0.01 -0.04 1.21 1.17 3hr8A1 ILE 322 HG23 0.19 -0.00 -0.20 -0.04 0.93 0.88 3hr8A1 ILE 322 HD13 0.23 0.02 -0.03 -0.04 0.88 1.06 3hr8A1 ALA 323 H -0.01 0.53 -0.07 -0.55 8.40 8.31 3hr8A1 ALA 323 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 3hr8A1 ALA 323 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 3hr8A1 GLY 324 H -0.01 0.70 -0.13 -0.55 8.43 8.45 3hr8A1 GLY 324 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.84 3hr8A1 GLY 324 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 3hr8A1 GLU 325 H 0.02 0.38 -0.28 -0.55 8.60 8.18 3hr8A1 GLU 325 HA 0.04 0.02 0.43 -0.75 4.29 4.03 3hr8A1 GLU 325 HB2 0.08 0.03 0.15 -0.04 2.09 2.31 3hr8A1 GLU 325 HB3 0.09 0.11 0.20 -0.04 1.99 2.34 3hr8A1 GLU 325 HG2 0.22 0.06 -0.23 -0.04 2.34 2.35 3hr8A1 GLU 325 HG3 0.11 -0.01 0.06 -0.04 2.34 2.46 3hr8A1 ILE 326 H -0.10 0.58 -0.08 -0.55 8.25 8.10 3hr8A1 ILE 326 HA -0.09 0.04 0.43 -0.75 4.18 3.80 3hr8A1 ILE 326 HB -0.14 0.11 0.13 -0.04 1.89 1.94 3hr8A1 ILE 326 HG12 -1.10 0.00 -0.03 -0.04 1.49 0.32 3hr8A1 ILE 326 HG13 -0.65 0.15 0.05 -0.04 1.21 0.71 3hr8A1 ILE 326 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.64 3hr8A1 ILE 326 HD13 -0.37 -0.03 -0.12 -0.04 0.88 0.32 3hr8A1 GLU 327 H -0.03 0.57 -0.26 -0.55 8.60 8.33 3hr8A1 GLU 327 HA -0.00 -0.00 0.39 -0.75 4.29 3.92 3hr8A1 GLU 327 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 3hr8A1 GLU 327 HB3 -0.00 0.13 0.14 -0.04 1.99 2.21 3hr8A1 GLU 327 HG2 0.00 -0.01 -0.29 -0.04 2.34 2.00 3hr8A1 GLU 327 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.20 3hr8A1 ARG 328 H 0.01 0.73 0.03 -0.55 8.46 8.68 3hr8A1 ARG 328 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 3hr8A1 ARG 328 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 3hr8A1 ARG 328 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 3hr8A1 ARG 328 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 3hr8A1 ARG 328 HG3 0.01 0.14 0.08 -0.04 1.67 1.86 3hr8A1 ARG 328 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3hr8A1 ARG 328 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3hr8A1 ARG 329 H 0.04 0.62 -0.19 -0.55 8.46 8.38 3hr8A1 ARG 329 HA 0.04 -0.00 0.38 -0.75 4.34 4.01 3hr8A1 ARG 329 HB2 0.06 0.10 0.16 -0.04 1.90 2.18 3hr8A1 ARG 329 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 3hr8A1 ARG 329 HG2 0.07 -0.04 0.04 -0.04 1.67 1.69 3hr8A1 ARG 329 HG3 0.08 0.13 0.10 -0.04 1.67 1.94 3hr8A1 ARG 329 HD2 0.14 -0.10 0.00 -0.04 3.22 3.22 3hr8A1 ARG 329 HD3 0.23 -0.02 -0.06 -0.04 3.22 3.33 3hr8A1 ILE 330 H 0.04 0.43 -0.22 -0.55 8.25 7.95 3hr8A1 ILE 330 HA 0.10 0.05 0.43 -0.75 4.18 4.00 3hr8A1 ILE 330 HB 0.04 0.05 0.16 -0.04 1.89 2.10 3hr8A1 ILE 330 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.49 3hr8A1 ILE 330 HG13 0.03 0.15 0.09 -0.04 1.21 1.44 3hr8A1 ILE 330 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 3hr8A1 ILE 330 HD13 -0.00 -0.06 -0.08 -0.04 0.88 0.70 3hr8A1 ARG 331 H 0.05 0.63 -0.03 -0.55 8.46 8.55 3hr8A1 ARG 331 HA 0.08 0.04 0.33 -0.75 4.34 4.04 3hr8A1 ARG 331 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 3hr8A1 ARG 331 HB3 0.03 -0.07 -0.09 -0.04 1.80 1.62 3hr8A1 ARG 331 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 3hr8A1 ARG 331 HG3 0.01 0.15 0.02 -0.04 1.67 1.81 3hr8A1 ARG 331 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 3hr8A1 ARG 331 HD3 0.00 0.06 -0.11 -0.04 3.22 3.13 3hr8A1 GLU 332 H 0.04 0.79 -0.07 -0.55 8.60 8.82 3hr8A1 GLU 332 HA 0.03 -0.09 0.47 -0.75 4.29 3.95 3hr8A1 GLU 332 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 3hr8A1 GLU 332 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 3hr8A1 GLU 332 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3hr8A1 GLU 332 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 3hr8A1 LYS 333 H 0.03 0.57 -0.11 -0.55 8.42 8.35 3hr8A1 LYS 333 HA -0.08 -0.02 0.38 -0.75 4.32 3.85 3hr8A1 LYS 333 HB2 -0.05 -0.03 0.16 -0.04 1.87 1.92 3hr8A1 LYS 333 HB3 -0.02 0.16 0.19 -0.04 1.79 2.08 3hr8A1 LYS 333 HG2 -0.67 0.02 -0.16 -0.04 1.46 0.61 3hr8A1 LYS 333 HG3 -0.22 -0.04 0.12 -0.04 1.46 1.28 3hr8A1 LYS 333 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 3hr8A1 LYS 333 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 3hr8A1 LYS 333 HE2 -0.29 -0.01 0.00 -0.04 2.99 2.65 3hr8A1 LYS 333 HE3 -0.16 -0.02 0.03 -0.04 2.99 2.79 3hr8A1 TYR 334 H 0.13 0.24 -0.53 -0.55 8.29 7.59 3hr8A1 TYR 334 HA -0.00 0.17 0.86 -0.75 4.56 4.84 3hr8A1 TYR 334 HB2 -0.01 -0.02 0.06 -0.04 3.06 3.05 3hr8A1 TYR 334 HB3 -0.01 0.01 0.15 -0.04 2.98 3.09 3hr8A1 TYR 334 HD2 -0.01 0.15 0.02 -0.04 7.15 7.27 3hr8A1 TYR 334 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 3hr8A1 GLY 335 H 0.05 0.35 -0.11 -0.55 8.43 8.17 3hr8A1 GLY 335 HA2 0.02 -0.04 0.31 -0.51 4.01 3.80 3hr8A1 GLY 335 HA3 0.04 0.23 0.34 -0.51 4.01 4.11 3hr8A1 LEU 336 H 0.06 0.50 0.03 -0.55 8.37 8.40 3hr8A1 LEU 336 HA 0.02 0.29 0.45 -0.75 4.35 4.36 3hr8A1 LEU 336 HB2 0.03 -0.13 -0.05 -0.04 1.64 1.46 3hr8A1 LEU 336 HB3 0.01 -0.07 -0.12 -0.04 1.64 1.41 3hr8A1 LEU 336 HG 0.06 0.10 -0.27 -0.04 1.64 1.50 3hr8A1 LEU 336 HD13 -0.03 -0.06 -0.24 -0.04 0.93 0.56 3hr8A1 LEU 336 HD23 0.01 0.04 -0.42 -0.04 0.89 0.48 3hr8A1 LEU 337 H 0.03 0.07 -0.24 -0.55 8.37 7.69 3hr8A1 LEU 337 HA 0.01 -0.06 0.18 -0.75 4.35 3.73 3hr8A1 LEU 337 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 3hr8A1 LEU 337 HB3 0.02 0.06 -0.03 -0.04 1.64 1.65 3hr8A1 LEU 337 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 3hr8A1 LEU 337 HD13 0.01 -0.13 0.00 -0.04 0.93 0.77 3hr8A1 LEU 337 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 3hr8A1 SER 338 H 0.01 0.01 0.19 -0.55 8.46 8.12 3hr8A1 SER 338 HA 0.01 0.25 0.18 -0.75 4.49 4.17 3hr8A1 SER 338 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.81 3hr8A1 SER 338 HB3 0.01 0.14 0.12 -0.04 3.93 4.15 3hr8A1 VAL 339 H 0.01 -0.03 -0.03 -0.55 8.24 7.64 3hr8A1 VAL 339 HA 0.01 -0.03 0.22 -0.75 4.13 3.58 3hr8A1 VAL 339 HB 0.01 0.32 -0.57 -0.04 2.12 1.84 3hr8A1 VAL 339 HG13 0.01 0.11 -0.03 -0.04 0.97 1.02 3hr8A1 VAL 339 HG23 0.01 -0.03 0.02 -0.04 0.95 0.90 3hr8A1 GLU 340 H 0.01 0.08 -0.63 -0.55 8.60 7.51 3hr8A1 GLU 340 HA 0.01 0.20 0.82 -0.75 4.29 4.56 3hr8A1 GLU 340 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 3hr8A1 GLU 340 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 3hr8A1 GLU 340 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 3hr8A1 GLU 340 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 3hr8A1 LYS 341 H 0.01 -0.16 -0.19 -0.55 8.42 7.52 3hr8A1 LYS 341 HA 0.01 0.05 0.33 -0.75 4.32 3.96 3hr8A1 LYS 341 HB2 0.01 0.10 -0.04 -0.04 1.87 1.90 3hr8A1 LYS 341 HB3 0.01 -0.11 0.08 -0.04 1.79 1.72 3hr8A1 LYS 341 HG2 0.01 -0.12 -0.01 -0.04 1.46 1.30 3hr8A1 LYS 341 HG3 0.01 0.07 -0.16 -0.04 1.46 1.35 3hr8A1 LYS 341 HD2 0.01 0.05 -0.11 -0.04 1.69 1.60 3hr8A1 LYS 341 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3hr8A1 LYS 341 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 3hr8A1 LYS 341 HE3 0.01 0.01 -0.14 -0.04 2.99 2.84 3hr8A1 GLU 342 H 0.01 0.16 0.21 -0.55 8.60 8.43 3hr8A1 GLU 342 HA 0.01 0.11 0.64 -0.75 4.29 4.29 3hr8A1 GLU 342 HB2 0.01 -0.04 -0.02 -0.04 2.09 1.99 3hr8A1 GLU 342 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 3hr8A1 GLU 342 HG2 0.01 -0.06 0.15 -0.04 2.34 2.40 3hr8A1 GLU 342 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 3hr8A1 GLU 343 H 0.01 0.08 0.12 -0.55 8.60 8.27 3hr8A1 GLU 343 HA 0.01 0.17 0.49 -0.75 4.29 4.21 3hr8A1 GLU 343 HB2 0.01 -0.02 0.15 -0.04 2.09 2.18 3hr8A1 GLU 343 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.91 3hr8A1 GLU 343 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 3hr8A1 GLU 343 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 3hr8A1 GLN 344 H 0.01 0.01 0.06 -0.55 8.47 8.00 3hr8A1 GLN 344 HA 0.01 0.05 0.18 -0.75 4.36 3.85 3hr8A1 GLN 344 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 3hr8A1 GLN 344 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 3hr8A1 GLN 344 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 3hr8A1 GLN 344 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 3hr8A1 GLN 344 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 3hr8A1 GLN 344 HE22 0.01 0.02 -0.17 -0.04 7.69 7.50 3hr8A1 ARG 345 H 0.01 0.23 0.08 -0.55 8.46 8.22 3hr8A1 ARG 345 HA 0.00 0.16 0.34 -0.75 4.34 4.09 3hr8A1 ARG 345 HB2 0.01 0.15 -0.27 -0.04 1.90 1.74 3hr8A1 ARG 345 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 3hr8A1 ARG 345 HG2 0.00 0.07 0.06 -0.04 1.67 1.76 3hr8A1 ARG 345 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 3hr8A1 ARG 345 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 3hr8A1 ARG 345 HD3 0.00 -0.03 0.06 -0.04 3.22 3.22