============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 13 0.840 24.748 37.752 11.927 -99.200 -91.000 TRP 15 1.040 22.762 32.345 11.852 -99.200 -91.000 TRP6 15 1.020 21.002 33.519 10.762 -99.200 -91.000 TYR 25 0.840 14.790 39.078 -2.516 -99.200 -91.000 TRP 39 1.040 20.587 43.484 9.935 -99.200 -91.000 TRP6 39 1.020 21.808 44.390 11.761 -99.200 -91.000 HIS 43 0.900 21.491 47.711 15.421 -99.200 -91.000 PHE 77 1.000 8.078 54.580 19.400 -99.200 -91.000 PHE 82 1.000 10.279 51.408 10.760 -99.200 -91.000 PHE 84 1.000 10.844 45.324 5.920 -99.200 -91.000 HIS 98 0.900 12.240 37.800 21.503 -99.200 -91.000 PHE 108 1.000 18.487 48.546 29.335 -99.200 -91.000 TYR 125 0.840 17.085 40.275 30.294 -99.200 -91.000 HIS 130 0.900 7.249 41.740 24.313 -99.200 -91.000 PHE 136 1.000 4.886 38.592 4.159 -99.200 -91.000 PHE 141 1.000 10.790 31.330 8.570 -99.200 -91.000 PHE 147 1.000 5.764 25.690 26.395 -99.200 -91.000 PHE 150 1.000 -1.267 22.094 29.365 -99.200 -91.000 HIS 164 0.900 14.455 13.431 32.998 -99.200 -91.000 HIS 169 0.900 5.955 14.861 38.286 -99.200 -91.000 PHE 170 1.000 2.812 17.372 30.119 -99.200 -91.000 PHE 183 1.000 11.193 25.089 28.085 -99.200 -91.000 TRP 213 1.040 7.013 11.717 15.509 -99.200 -91.000 TRP6 213 1.020 7.839 11.418 17.713 -99.200 -91.000 TYR 222 0.840 22.028 21.748 9.914 -99.200 -91.000 TYR 223 0.840 21.383 23.371 16.624 -99.200 -91.000 PHE 230 1.000 13.768 14.301 24.510 -99.200 -91.000 PHE 247 1.000 2.931 40.701 18.073 -99.200 -91.000 PHE 249 1.000 0.871 37.267 20.920 -99.200 -91.000 HIS 254 0.900 10.464 33.456 19.463 -99.200 -91.000 TYR 256 0.840 12.301 33.280 13.277 -99.200 -91.000 TYR 280 0.840 24.892 29.311 32.288 -99.200 -91.000 PHE 292 1.000 7.095 26.817 31.318 -99.200 -91.000 PHE 313 1.000 0.334 40.455 6.982 -99.200 -91.000 PHE 320 1.000 7.310 46.248 14.805 -99.200 -91.000 PHE 322 1.000 5.080 43.258 6.781 -99.200 -91.000 HIS 325 0.900 0.744 49.161 0.848 -99.200 -91.000 HIS 337 0.900 -0.836 60.985 9.120 -99.200 -91.000 PHE 343 1.000 12.121 43.289 0.407 -99.200 -91.000 PHE 367 1.000 13.787 57.078 5.638 -99.200 -91.000 TYR 387 0.840 2.241 52.152 8.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1wA1 ALA -1 HA 0.02 -0.11 0.20 -0.75 4.34 3.68 3h1wA1 ALA -1 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 3h1wA1 SER 0 H 0.01 0.06 0.09 -0.55 8.46 8.07 3h1wA1 SER 0 HA 0.02 0.06 0.42 -0.75 4.49 4.23 3h1wA1 SER 0 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 3h1wA1 SER 0 HB3 -0.00 0.08 0.03 -0.04 3.93 4.00 3h1wA1 MET 1 H 0.02 0.07 -0.18 -0.55 8.47 7.83 3h1wA1 MET 1 HA 0.03 0.25 0.87 -0.75 4.52 4.92 3h1wA1 MET 1 HB2 0.01 -0.05 -0.09 -0.04 2.15 1.99 3h1wA1 MET 1 HB3 0.01 0.01 -0.16 -0.04 2.03 1.84 3h1wA1 MET 1 HG2 -0.03 0.10 -0.25 -0.04 2.63 2.41 3h1wA1 MET 1 HG3 -0.01 -0.12 -0.31 -0.04 2.56 2.08 3h1wA1 MET 1 HE3 -0.01 0.03 -0.34 -0.04 2.10 1.74 3h1wA1 GLN 2 H 0.12 0.63 0.21 -0.55 8.47 8.88 3h1wA1 GLN 2 HA 0.06 0.20 1.12 -0.75 4.36 4.98 3h1wA1 GLN 2 HB2 0.09 -0.02 -0.05 -0.04 2.15 2.14 3h1wA1 GLN 2 HB3 0.07 0.08 0.03 -0.04 2.02 2.17 3h1wA1 GLN 2 HG2 0.29 0.31 0.22 -0.04 2.40 3.18 3h1wA1 GLN 2 HG3 0.22 -0.11 -0.00 -0.04 2.39 2.46 3h1wA1 GLN 2 HE21 0.17 0.05 -0.07 -0.04 6.97 7.08 3h1wA1 GLN 2 HE22 0.49 -0.12 -0.09 -0.04 7.69 7.93 3h1wA1 LYS 3 H 0.04 0.17 0.13 -0.55 8.42 8.20 3h1wA1 LYS 3 HA 0.05 0.13 0.73 -0.75 4.32 4.48 3h1wA1 LYS 3 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 3h1wA1 LYS 3 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 3h1wA1 LYS 3 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 3h1wA1 LYS 3 HG3 0.02 0.07 0.12 -0.04 1.46 1.63 3h1wA1 LYS 3 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 3h1wA1 LYS 3 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 3h1wA1 LYS 3 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 3h1wA1 LYS 3 HE3 -0.01 -0.00 0.09 -0.04 2.99 3.03 3h1wA1 LEU 4 H 0.06 0.63 0.42 -0.55 8.37 8.94 3h1wA1 LEU 4 HA 0.05 0.22 0.68 -0.75 4.35 4.55 3h1wA1 LEU 4 HB2 0.09 0.01 0.04 -0.04 1.64 1.74 3h1wA1 LEU 4 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.56 3h1wA1 LEU 4 HG 0.16 0.00 -0.11 -0.04 1.64 1.65 3h1wA1 LEU 4 HD13 0.20 -0.02 -0.23 -0.04 0.93 0.84 3h1wA1 LEU 4 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 3h1wA1 ILE 5 H 0.03 0.71 0.39 -0.55 8.25 8.82 3h1wA1 ILE 5 HA 0.02 0.15 0.91 -0.75 4.18 4.50 3h1wA1 ILE 5 HB 0.01 -0.10 0.18 -0.04 1.89 1.93 3h1wA1 ILE 5 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 3h1wA1 ILE 5 HG13 0.01 0.07 -0.16 -0.04 1.21 1.09 3h1wA1 ILE 5 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 3h1wA1 ILE 5 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 3h1wA1 ASN 6 H 0.01 0.22 0.12 -0.55 8.53 8.33 3h1wA1 ASN 6 HA 0.05 0.09 0.83 -0.75 4.76 4.97 3h1wA1 ASN 6 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 3h1wA1 ASN 6 HB3 0.05 0.26 0.01 -0.04 2.79 3.07 3h1wA1 ASN 6 HD21 0.08 -0.06 -0.06 -0.04 7.03 6.95 3h1wA1 ASN 6 HD22 0.05 0.07 -0.02 -0.04 7.74 7.79 3h1wA1 SER 7 H 0.05 0.21 0.20 -0.55 8.46 8.38 3h1wA1 SER 7 HA -0.10 0.09 0.61 -0.75 4.49 4.34 3h1wA1 SER 7 HB2 -0.16 -0.04 0.07 -0.04 3.95 3.78 3h1wA1 SER 7 HB3 -0.29 0.01 -0.06 -0.04 3.93 3.55 3h1wA1 VAL 8 H -0.17 0.20 0.20 -0.55 8.24 7.92 3h1wA1 VAL 8 HA -0.21 0.34 1.11 -0.75 4.13 4.61 3h1wA1 VAL 8 HB -0.14 -0.02 0.13 -0.04 2.12 2.05 3h1wA1 VAL 8 HG13 -0.15 -0.00 -0.25 -0.04 0.97 0.53 3h1wA1 VAL 8 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 3h1wA1 GLN 9 H -0.48 0.68 0.28 -0.55 8.47 8.40 3h1wA1 GLN 9 HA -0.63 0.12 0.67 -0.75 4.36 3.77 3h1wA1 GLN 9 HB2 -0.88 -0.11 0.22 -0.04 2.15 1.35 3h1wA1 GLN 9 HB3 -1.77 0.00 0.02 -0.04 2.02 0.23 3h1wA1 GLN 9 HG2 -1.37 0.04 -0.08 -0.04 2.40 0.94 3h1wA1 GLN 9 HG3 -1.00 0.01 -0.05 -0.04 2.39 1.31 3h1wA1 GLN 9 HE21 -0.93 0.05 -0.13 -0.04 6.97 5.92 3h1wA1 GLN 9 HE22 -2.36 0.00 -0.14 -0.04 7.69 5.15 3h1wA1 ASN 10 H -0.41 0.21 0.12 -0.55 8.53 7.90 3h1wA1 ASN 10 HA -0.32 0.19 0.73 -0.75 4.76 4.61 3h1wA1 ASN 10 HB2 -0.18 -0.08 0.19 -0.04 2.88 2.77 3h1wA1 ASN 10 HB3 -0.16 0.11 0.16 -0.04 2.79 2.87 3h1wA1 ASN 10 HD21 -0.15 -0.05 -0.17 -0.04 7.03 6.63 3h1wA1 ASN 10 HD22 -0.19 0.25 -0.06 -0.04 7.74 7.70 3h1wA1 TYR 11 H -0.70 0.18 -0.32 -0.55 8.29 6.90 3h1wA1 TYR 11 HA -0.25 0.09 0.43 -0.75 4.56 4.08 3h1wA1 TYR 11 HB2 -1.43 -0.03 -0.00 -0.04 3.06 1.56 3h1wA1 TYR 11 HB3 -0.63 -0.01 0.03 -0.04 2.98 2.32 3h1wA1 TYR 11 HD2 -0.28 0.02 -0.07 -0.04 7.15 6.77 3h1wA1 TYR 11 HE2 0.10 0.04 -0.07 -0.04 6.85 6.88 3h1wA1 ALA 12 H -0.01 0.13 0.16 -0.55 8.40 8.13 3h1wA1 ALA 12 HA -0.03 0.14 0.27 -0.75 4.34 3.96 3h1wA1 ALA 12 HB3 0.07 0.01 0.10 -0.04 1.41 1.56 3h1wA1 TRP 13 H -0.26 -0.03 -0.40 -0.55 7.97 6.73 3h1wA1 TRP 13 HA 0.03 0.19 0.46 -0.75 4.62 4.55 3h1wA1 TRP 13 HB2 0.02 0.03 0.06 -0.04 3.23 3.30 3h1wA1 TRP 13 HB3 0.03 0.03 -0.01 -0.04 3.23 3.23 3h1wA1 TRP 13 HD1 0.02 -0.01 -0.03 -0.04 7.22 7.16 3h1wA1 TRP 13 HE1 -0.16 0.00 -0.05 -0.04 10.20 9.96 3h1wA1 TRP 13 HE3 0.08 -0.03 -0.28 -0.04 7.59 7.32 3h1wA1 TRP 13 HZ2 0.18 0.00 -0.10 -0.04 7.44 7.48 3h1wA1 TRP 13 HZ3 0.14 -0.00 -0.25 -0.04 7.13 6.98 3h1wA1 TRP 13 HH2 0.23 0.01 -0.15 -0.04 7.19 7.25 3h1wA1 GLY 14 H -0.28 0.47 -0.47 -0.55 8.43 7.60 3h1wA1 GLY 14 HA2 0.00 0.24 0.39 -0.51 4.01 4.14 3h1wA1 GLY 14 HA3 -0.25 -0.07 -0.23 -0.51 4.01 2.96 3h1wA1 SER 15 H 0.04 0.34 0.21 -0.55 8.46 8.50 3h1wA1 SER 15 HA 0.04 0.19 0.75 -0.75 4.49 4.72 3h1wA1 SER 15 HB2 0.07 0.14 0.05 -0.04 3.95 4.18 3h1wA1 SER 15 HB3 0.05 0.03 0.21 -0.04 3.93 4.18 3h1wA1 LYS 16 H 0.01 0.24 0.14 -0.55 8.42 8.26 3h1wA1 LYS 16 HA -0.02 0.35 0.48 -0.75 4.32 4.37 3h1wA1 LYS 16 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 3h1wA1 LYS 16 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.72 3h1wA1 LYS 16 HG2 -0.02 0.07 -0.64 -0.04 1.46 0.83 3h1wA1 LYS 16 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 3h1wA1 LYS 16 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 3h1wA1 LYS 16 HD3 -0.00 0.06 0.01 -0.04 1.68 1.71 3h1wA1 LYS 16 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 3h1wA1 LYS 16 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3h1wA1 THR 17 H 0.01 -0.12 -0.30 -0.55 8.28 7.32 3h1wA1 THR 17 HA -0.00 0.33 1.01 -0.75 4.39 4.98 3h1wA1 THR 17 HB -0.00 0.01 -0.01 -0.04 4.32 4.27 3h1wA1 THR 17 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 3h1wA1 ALA 18 H 0.01 0.04 -0.01 -0.55 8.40 7.89 3h1wA1 ALA 18 HA -0.02 0.08 0.23 -0.75 4.34 3.87 3h1wA1 ALA 18 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 3h1wA1 LEU 19 H 0.02 0.19 -0.13 -0.55 8.37 7.90 3h1wA1 LEU 19 HA 0.06 0.08 0.30 -0.75 4.35 4.04 3h1wA1 LEU 19 HB2 0.04 0.05 -0.06 -0.04 1.64 1.63 3h1wA1 LEU 19 HB3 0.13 0.03 -0.06 -0.04 1.64 1.70 3h1wA1 LEU 19 HG 0.06 0.00 -0.07 -0.04 1.64 1.60 3h1wA1 LEU 19 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 3h1wA1 LEU 19 HD23 0.24 0.00 -0.10 -0.04 0.89 0.99 3h1wA1 THR 20 H 0.00 0.10 -0.43 -0.55 8.28 7.41 3h1wA1 THR 20 HA 0.02 0.02 0.54 -0.75 4.39 4.22 3h1wA1 THR 20 HB -0.01 0.07 0.10 -0.04 4.32 4.44 3h1wA1 THR 20 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.04 3h1wA1 GLU 21 H -0.03 0.62 0.01 -0.55 8.60 8.65 3h1wA1 GLU 21 HA -0.03 0.03 0.37 -0.75 4.29 3.91 3h1wA1 GLU 21 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 3h1wA1 GLU 21 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.85 3h1wA1 GLU 21 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 3h1wA1 GLU 21 HG3 -0.02 0.16 -0.05 -0.04 2.34 2.39 3h1wA1 LEU 22 H -0.18 0.58 -0.06 -0.55 8.37 8.16 3h1wA1 LEU 22 HA -0.24 0.05 0.48 -0.75 4.35 3.89 3h1wA1 LEU 22 HB2 -0.80 0.02 0.09 -0.04 1.64 0.90 3h1wA1 LEU 22 HB3 -1.44 0.02 -0.03 -0.04 1.64 0.14 3h1wA1 LEU 22 HG -0.20 -0.03 0.02 -0.04 1.64 1.38 3h1wA1 LEU 22 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 3h1wA1 LEU 22 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.70 3h1wA1 TYR 23 H -0.08 0.28 -0.17 -0.55 8.29 7.78 3h1wA1 TYR 23 HA -0.00 0.25 0.71 -0.75 4.56 4.76 3h1wA1 TYR 23 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 3h1wA1 TYR 23 HB3 0.01 0.09 0.06 -0.04 2.98 3.11 3h1wA1 TYR 23 HD2 0.03 0.05 -0.27 -0.04 7.15 6.92 3h1wA1 TYR 23 HE2 0.09 0.06 -0.05 -0.04 6.85 6.91 3h1wA1 GLY 24 H 0.04 0.40 0.05 -0.55 8.43 8.38 3h1wA1 GLY 24 HA2 0.03 0.06 0.32 -0.51 4.01 3.90 3h1wA1 GLY 24 HA3 0.04 0.06 0.51 -0.51 4.01 4.10 3h1wA1 ILE 25 H 0.09 0.20 -0.22 -0.55 8.25 7.76 3h1wA1 ILE 25 HA 0.04 0.05 0.44 -0.75 4.18 3.95 3h1wA1 ILE 25 HB 0.08 -0.09 -0.25 -0.04 1.89 1.59 3h1wA1 ILE 25 HG12 0.05 0.01 -0.07 -0.04 1.49 1.44 3h1wA1 ILE 25 HG13 0.12 0.08 -0.18 -0.04 1.21 1.19 3h1wA1 ILE 25 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 3h1wA1 ILE 25 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.88 3h1wA1 ALA 26 H 0.01 0.10 0.17 -0.55 8.40 8.13 3h1wA1 ALA 26 HA 0.00 0.04 0.33 -0.75 4.34 3.95 3h1wA1 ALA 26 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3h1wA1 ASN 27 H -0.01 0.12 0.08 -0.55 8.53 8.18 3h1wA1 ASN 27 HA -0.02 0.11 0.58 -0.75 4.76 4.67 3h1wA1 ASN 27 HB2 -0.02 0.10 -0.22 -0.04 2.88 2.70 3h1wA1 ASN 27 HB3 -0.01 0.05 0.14 -0.04 2.79 2.92 3h1wA1 ASN 27 HD21 -0.03 0.37 0.07 -0.04 7.03 7.40 3h1wA1 ASN 27 HD22 -0.02 0.34 0.14 -0.04 7.74 8.16 3h1wA1 PRO 28 HA -0.01 0.11 0.32 -0.51 4.44 4.35 3h1wA1 PRO 28 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 3h1wA1 PRO 28 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3h1wA1 PRO 28 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 3h1wA1 PRO 28 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 3h1wA1 PRO 28 HD2 -0.02 0.18 -0.04 -0.04 3.68 3.76 3h1wA1 PRO 28 HD3 -0.01 0.07 0.04 -0.04 3.65 3.71 3h1wA1 GLN 29 H -0.02 0.07 -0.26 -0.55 8.47 7.71 3h1wA1 GLN 29 HA -0.02 0.14 0.52 -0.75 4.36 4.25 3h1wA1 GLN 29 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.01 3h1wA1 GLN 29 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3h1wA1 GLN 29 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 3h1wA1 GLN 29 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 3h1wA1 GLN 29 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3h1wA1 GLN 29 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 3h1wA1 GLN 30 H -0.02 0.41 -0.41 -0.55 8.47 7.90 3h1wA1 GLN 30 HA -0.02 0.13 0.33 -0.75 4.36 4.05 3h1wA1 GLN 30 HB2 -0.01 0.10 -0.15 -0.04 2.15 2.05 3h1wA1 GLN 30 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.08 3h1wA1 GLN 30 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.33 3h1wA1 GLN 30 HG3 -0.01 -0.07 -0.04 -0.04 2.39 2.24 3h1wA1 GLN 30 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.80 3h1wA1 GLN 30 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 3h1wA1 GLN 31 H -0.04 -0.07 -0.20 -0.55 8.47 7.62 3h1wA1 GLN 31 HA -0.04 0.20 0.72 -0.75 4.36 4.49 3h1wA1 GLN 31 HB2 -0.08 0.13 0.02 -0.04 2.15 2.18 3h1wA1 GLN 31 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.89 3h1wA1 GLN 31 HG2 -0.05 -0.14 -0.03 -0.04 2.40 2.14 3h1wA1 GLN 31 HG3 -0.08 0.07 -0.20 -0.04 2.39 2.14 3h1wA1 GLN 31 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 3h1wA1 GLN 31 HE22 -0.05 -0.11 -0.05 -0.04 7.69 7.45 3h1wA1 PRO 32 HA -0.05 -0.01 -0.00 -0.51 4.44 3.87 3h1wA1 PRO 32 HB2 -0.12 -0.00 -0.22 -0.04 2.28 1.90 3h1wA1 PRO 32 HB3 -0.04 0.16 -0.06 -0.04 2.02 2.04 3h1wA1 PRO 32 HG2 -0.11 0.06 -0.20 -0.04 2.03 1.73 3h1wA1 PRO 32 HG3 -0.05 0.04 -0.00 -0.04 2.03 1.98 3h1wA1 PRO 32 HD2 -0.07 0.03 0.16 -0.04 3.68 3.76 3h1wA1 PRO 32 HD3 -0.04 0.17 0.15 -0.04 3.65 3.88 3h1wA1 MET 33 H -0.07 0.61 -0.17 -0.55 8.47 8.29 3h1wA1 MET 33 HA -0.19 0.13 0.74 -0.75 4.52 4.44 3h1wA1 MET 33 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.15 3h1wA1 MET 33 HB3 -0.08 -0.05 -0.09 -0.04 2.03 1.77 3h1wA1 MET 33 HG2 -0.09 0.00 -0.25 -0.04 2.63 2.25 3h1wA1 MET 33 HG3 -0.06 0.24 -0.29 -0.04 2.56 2.41 3h1wA1 MET 33 HE3 -0.01 -0.01 -0.21 -0.04 2.10 1.84 3h1wA1 ALA 34 H -0.37 0.54 0.27 -0.55 8.40 8.30 3h1wA1 ALA 34 HA -0.25 0.13 0.65 -0.75 4.34 4.11 3h1wA1 ALA 34 HB3 -1.32 0.01 0.04 -0.04 1.41 0.10 3h1wA1 GLU 35 H -0.27 0.28 0.26 -0.55 8.60 8.32 3h1wA1 GLU 35 HA 0.14 0.46 1.03 -0.75 4.29 5.17 3h1wA1 GLU 35 HB2 0.14 -0.12 0.04 -0.04 2.09 2.12 3h1wA1 GLU 35 HB3 0.50 0.07 -0.06 -0.04 1.99 2.46 3h1wA1 GLU 35 HG2 0.52 0.13 -0.13 -0.04 2.34 2.82 3h1wA1 GLU 35 HG3 0.32 -0.15 -0.36 -0.04 2.34 2.10 3h1wA1 LEU 36 H 0.08 0.60 0.31 -0.55 8.37 8.82 3h1wA1 LEU 36 HA -0.01 0.27 1.01 -0.75 4.35 4.86 3h1wA1 LEU 36 HB2 0.02 -0.02 0.02 -0.04 1.64 1.62 3h1wA1 LEU 36 HB3 -0.01 -0.12 0.22 -0.04 1.64 1.69 3h1wA1 LEU 36 HG -0.02 0.00 -0.30 -0.04 1.64 1.28 3h1wA1 LEU 36 HD13 0.00 0.03 -0.15 -0.04 0.93 0.77 3h1wA1 LEU 36 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 3h1wA1 TRP 37 H 0.15 0.81 0.26 -0.55 7.97 8.64 3h1wA1 TRP 37 HA -0.05 0.17 0.79 -0.75 4.62 4.77 3h1wA1 TRP 37 HB2 -0.04 0.00 0.14 -0.04 3.23 3.30 3h1wA1 TRP 37 HB3 -0.01 -0.06 -0.10 -0.04 3.23 3.02 3h1wA1 TRP 37 HD1 -0.04 -0.06 -0.60 -0.04 7.22 6.49 3h1wA1 TRP 37 HE1 0.07 -0.01 -0.14 -0.04 10.20 10.08 3h1wA1 TRP 37 HE3 -0.03 0.15 -0.07 -0.04 7.59 7.60 3h1wA1 TRP 37 HZ2 0.06 0.01 -0.10 -0.04 7.44 7.37 3h1wA1 TRP 37 HZ3 -0.29 -0.15 -0.16 -0.04 7.13 6.49 3h1wA1 TRP 37 HH2 -0.29 0.02 -0.10 -0.04 7.19 6.78 3h1wA1 MET 38 H 0.06 0.86 0.33 -0.55 8.47 9.17 3h1wA1 MET 38 HA 0.12 0.08 0.90 -0.75 4.52 4.86 3h1wA1 MET 38 HB2 0.06 0.04 0.16 -0.04 2.15 2.36 3h1wA1 MET 38 HB3 0.17 -0.03 -0.00 -0.04 2.03 2.13 3h1wA1 MET 38 HG2 0.04 0.00 -0.15 -0.04 2.63 2.48 3h1wA1 MET 38 HG3 -0.08 -0.02 -0.49 -0.04 2.56 1.93 3h1wA1 MET 38 HE3 -1.18 -0.01 -0.29 -0.04 2.10 0.58 3h1wA1 GLY 39 H 0.13 0.26 0.18 -0.55 8.43 8.45 3h1wA1 GLY 39 HA2 0.12 0.11 0.26 -0.51 4.01 3.98 3h1wA1 GLY 39 HA3 0.07 0.12 0.71 -0.51 4.01 4.41 3h1wA1 ALA 40 H -0.02 0.31 0.09 -0.55 8.40 8.24 3h1wA1 ALA 40 HA 0.02 0.09 1.00 -0.75 4.34 4.70 3h1wA1 ALA 40 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.30 3h1wA1 HIS 41 H 0.16 0.10 -0.17 -0.55 8.41 7.96 3h1wA1 HIS 41 HA -0.01 0.16 0.35 -0.75 4.63 4.37 3h1wA1 HIS 41 HB2 -0.15 0.03 0.00 -0.04 3.26 3.11 3h1wA1 HIS 41 HB3 0.28 -0.03 -0.11 -0.04 3.20 3.29 3h1wA1 HIS 41 HD2 -0.22 0.04 0.04 -0.04 6.97 6.78 3h1wA1 HIS 41 HE1 0.16 0.04 -0.04 -0.04 7.75 7.86 3h1wA1 PRO 42 HA 0.03 0.07 0.36 -0.51 4.44 4.39 3h1wA1 PRO 42 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3h1wA1 PRO 42 HB3 -0.04 0.04 0.10 -0.04 2.02 2.09 3h1wA1 PRO 42 HG2 -0.25 0.02 0.03 -0.04 2.03 1.80 3h1wA1 PRO 42 HG3 -0.17 0.08 0.05 -0.04 2.03 1.95 3h1wA1 PRO 42 HD2 -1.05 0.08 0.18 -0.04 3.68 2.85 3h1wA1 PRO 42 HD3 -0.24 0.21 0.18 -0.04 3.65 3.76 3h1wA1 LYS 43 H 0.73 0.07 -0.35 -0.55 8.42 8.33 3h1wA1 LYS 43 HA 0.18 0.16 0.60 -0.75 4.32 4.50 3h1wA1 LYS 43 HB2 0.55 -0.02 -0.02 -0.04 1.87 2.34 3h1wA1 LYS 43 HB3 0.22 0.02 -0.03 -0.04 1.79 1.97 3h1wA1 LYS 43 HG2 0.30 -0.03 -0.07 -0.04 1.46 1.62 3h1wA1 LYS 43 HG3 0.25 0.04 -0.03 -0.04 1.46 1.68 3h1wA1 LYS 43 HD2 0.12 0.01 0.05 -0.04 1.69 1.82 3h1wA1 LYS 43 HD3 0.13 0.03 -0.09 -0.04 1.68 1.71 3h1wA1 LYS 43 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 3h1wA1 LYS 43 HE3 0.12 -0.02 -0.05 -0.04 2.99 3.00 3h1wA1 SER 44 H 0.40 0.19 -0.49 -0.55 8.46 8.01 3h1wA1 SER 44 HA 0.08 0.08 0.35 -0.75 4.49 4.24 3h1wA1 SER 44 HB2 -0.11 0.15 -0.24 -0.04 3.95 3.70 3h1wA1 SER 44 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.75 3h1wA1 SER 45 H 0.10 0.11 0.02 -0.55 8.46 8.14 3h1wA1 SER 45 HA 0.15 -0.09 0.40 -0.75 4.49 4.20 3h1wA1 SER 45 HB2 0.05 0.11 0.00 -0.04 3.95 4.07 3h1wA1 SER 45 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 3h1wA1 SER 46 H 0.09 0.44 0.37 -0.55 8.46 8.82 3h1wA1 SER 46 HA 0.05 0.20 0.82 -0.75 4.49 4.81 3h1wA1 SER 46 HB2 0.04 -0.01 0.21 -0.04 3.95 4.15 3h1wA1 SER 46 HB3 0.05 0.06 0.16 -0.04 3.93 4.16 3h1wA1 ARG 47 H 0.02 0.67 0.46 -0.55 8.46 9.06 3h1wA1 ARG 47 HA -0.02 0.08 1.14 -0.75 4.34 4.79 3h1wA1 ARG 47 HB2 0.00 -0.04 0.07 -0.04 1.90 1.88 3h1wA1 ARG 47 HB3 -0.00 0.05 0.03 -0.04 1.80 1.84 3h1wA1 ARG 47 HG2 0.00 -0.03 -0.28 -0.04 1.67 1.31 3h1wA1 ARG 47 HG3 0.01 0.08 -0.17 -0.04 1.67 1.55 3h1wA1 ARG 47 HD2 -0.00 0.00 -0.10 -0.04 3.22 3.07 3h1wA1 ARG 47 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 3h1wA1 ILE 48 H -0.02 0.63 0.37 -0.55 8.25 8.69 3h1wA1 ILE 48 HA 0.01 0.28 0.84 -0.75 4.18 4.56 3h1wA1 ILE 48 HB 0.01 0.06 0.07 -0.04 1.89 2.00 3h1wA1 ILE 48 HG12 -0.05 -0.04 -0.13 -0.04 1.49 1.23 3h1wA1 ILE 48 HG13 -0.02 0.00 -0.16 -0.04 1.21 0.99 3h1wA1 ILE 48 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 3h1wA1 ILE 48 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 3h1wA1 THR 49 H 0.01 0.23 0.08 -0.55 8.28 8.06 3h1wA1 THR 49 HA 0.00 0.24 0.56 -0.75 4.39 4.44 3h1wA1 THR 49 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3h1wA1 THR 49 HG23 0.00 0.00 -0.21 -0.04 1.22 0.98 3h1wA1 GLY 53 HA2 0.00 -0.05 0.79 -0.51 4.01 4.25 3h1wA1 GLY 53 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 3h1wA1 GLU 54 H 0.00 0.09 0.05 -0.55 8.60 8.20 3h1wA1 GLU 54 HA -0.00 0.15 0.76 -0.75 4.29 4.45 3h1wA1 THR 55 H -0.00 0.11 0.19 -0.55 8.28 8.03 3h1wA1 THR 55 HA -0.00 0.30 0.87 -0.75 4.39 4.80 3h1wA1 THR 55 HB -0.00 -0.05 0.18 -0.04 4.32 4.41 3h1wA1 THR 55 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 3h1wA1 VAL 56 H -0.01 0.78 0.42 -0.55 8.24 8.88 3h1wA1 VAL 56 HA -0.01 0.14 0.90 -0.75 4.13 4.41 3h1wA1 VAL 56 HB -0.01 0.04 -0.18 -0.04 2.12 1.93 3h1wA1 VAL 56 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 3h1wA1 VAL 56 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 3h1wA1 SER 57 H -0.01 0.13 0.15 -0.55 8.46 8.18 3h1wA1 SER 57 HA -0.01 0.26 0.68 -0.75 4.49 4.66 3h1wA1 SER 57 HB2 -0.00 0.14 0.13 -0.04 3.95 4.18 3h1wA1 SER 57 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.07 3h1wA1 LEU 58 H -0.04 0.91 0.36 -0.55 8.37 9.04 3h1wA1 LEU 58 HA -0.16 0.07 0.42 -0.75 4.35 3.93 3h1wA1 LEU 58 HB2 -0.15 0.04 -0.11 -0.04 1.64 1.39 3h1wA1 LEU 58 HB3 -0.10 0.06 0.09 -0.04 1.64 1.65 3h1wA1 LEU 58 HG -0.32 -0.06 -0.32 -0.04 1.64 0.90 3h1wA1 LEU 58 HD13 -0.91 -0.00 -0.05 -0.04 0.93 -0.08 3h1wA1 LEU 58 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 3h1wA1 ARG 59 H -0.05 0.16 -0.07 -0.55 8.46 7.95 3h1wA1 ARG 59 HA -0.07 0.07 0.47 -0.75 4.34 4.05 3h1wA1 ARG 59 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 3h1wA1 ARG 59 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.72 3h1wA1 ARG 59 HG2 -0.03 -0.04 -0.12 -0.04 1.67 1.45 3h1wA1 ARG 59 HG3 -0.04 0.03 0.08 -0.04 1.67 1.70 3h1wA1 ARG 59 HD2 -0.02 0.22 -0.16 -0.04 3.22 3.21 3h1wA1 ARG 59 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 3h1wA1 ASP 60 H -0.03 0.05 -0.22 -0.55 8.40 7.66 3h1wA1 ASP 60 HA -0.02 0.07 0.47 -0.75 4.63 4.40 3h1wA1 ASP 60 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 3h1wA1 ASP 60 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 3h1wA1 ALA 61 H -0.06 0.49 -0.27 -0.55 8.40 8.01 3h1wA1 ALA 61 HA -0.02 0.03 0.39 -0.75 4.34 3.99 3h1wA1 ALA 61 HB3 -0.07 0.03 0.02 -0.04 1.41 1.34 3h1wA1 ILE 62 H -0.09 0.59 -0.10 -0.55 8.25 8.10 3h1wA1 ILE 62 HA -0.01 0.03 0.40 -0.75 4.18 3.85 3h1wA1 ILE 62 HB -0.07 0.12 0.15 -0.04 1.89 2.05 3h1wA1 ILE 62 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.32 3h1wA1 ILE 62 HG13 -0.23 0.14 0.01 -0.04 1.21 1.09 3h1wA1 ILE 62 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3h1wA1 ILE 62 HD13 -0.14 -0.03 -0.09 -0.04 0.88 0.58 3h1wA1 GLU 63 H -0.03 0.49 -0.23 -0.55 8.60 8.28 3h1wA1 GLU 63 HA -0.00 0.02 0.29 -0.75 4.29 3.85 3h1wA1 GLU 63 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 3h1wA1 GLU 63 HB3 -0.01 0.10 0.11 -0.04 1.99 2.15 3h1wA1 GLU 63 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 3h1wA1 GLU 63 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.38 3h1wA1 LYS 64 H -0.01 0.32 -0.42 -0.55 8.42 7.77 3h1wA1 LYS 64 HA 0.00 0.07 0.53 -0.75 4.32 4.17 3h1wA1 ASN 65 H 0.01 0.39 -0.51 -0.55 8.53 7.87 3h1wA1 ASN 65 HA 0.02 0.09 0.78 -0.75 4.76 4.89 3h1wA1 ASN 65 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 3h1wA1 ASN 65 HB3 0.03 -0.12 0.10 -0.04 2.79 2.76 3h1wA1 ASN 65 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 3h1wA1 ASN 65 HD22 0.01 0.42 0.01 -0.04 7.74 8.14 3h1wA1 LYS 66 H 0.02 0.22 -0.03 -0.55 8.42 8.08 3h1wA1 LYS 66 HA 0.03 0.15 0.24 -0.75 4.32 3.99 3h1wA1 LYS 66 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 3h1wA1 LYS 66 HB3 0.03 -0.04 -0.08 -0.04 1.79 1.66 3h1wA1 LYS 66 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 3h1wA1 LYS 66 HG3 0.01 0.13 0.03 -0.04 1.46 1.59 3h1wA1 LYS 66 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3h1wA1 LYS 66 HD3 0.02 0.01 -0.11 -0.04 1.68 1.55 3h1wA1 LYS 66 HE2 0.00 -0.08 0.01 -0.04 2.99 2.89 3h1wA1 LYS 66 HE3 0.00 0.02 0.07 -0.04 2.99 3.04 3h1wA1 THR 67 H 0.03 0.14 -0.05 -0.55 8.28 7.85 3h1wA1 THR 67 HA 0.04 0.13 0.25 -0.75 4.39 4.05 3h1wA1 THR 67 HB 0.02 0.01 0.03 -0.04 4.32 4.34 3h1wA1 THR 67 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 3h1wA1 ALA 68 H 0.04 0.11 -0.26 -0.55 8.40 7.73 3h1wA1 ALA 68 HA 0.04 0.07 0.37 -0.75 4.34 4.07 3h1wA1 ALA 68 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 3h1wA1 MET 69 H 0.07 0.53 -0.12 -0.55 8.47 8.40 3h1wA1 MET 69 HA 0.14 -0.02 0.48 -0.75 4.52 4.37 3h1wA1 MET 69 HB2 0.11 0.06 0.08 -0.04 2.15 2.35 3h1wA1 MET 69 HB3 0.27 -0.05 0.02 -0.04 2.03 2.23 3h1wA1 MET 69 HG2 0.08 -0.14 0.01 -0.04 2.63 2.55 3h1wA1 MET 69 HG3 0.05 0.19 0.08 -0.04 2.56 2.83 3h1wA1 MET 69 HE3 0.23 -0.01 -0.05 -0.04 2.10 2.22 3h1wA1 LEU 70 H 0.08 0.59 0.00 -0.55 8.37 8.49 3h1wA1 LEU 70 HA 0.11 0.02 0.68 -0.75 4.35 4.41 3h1wA1 LEU 70 HB2 0.07 0.17 0.04 -0.04 1.64 1.88 3h1wA1 LEU 70 HB3 0.08 -0.08 -0.01 -0.04 1.64 1.58 3h1wA1 LEU 70 HG 0.07 0.03 -0.01 -0.04 1.64 1.69 3h1wA1 LEU 70 HD13 0.04 0.00 -0.28 -0.04 0.93 0.65 3h1wA1 LEU 70 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 3h1wA1 GLY 71 H 0.07 0.33 -0.16 -0.55 8.43 8.11 3h1wA1 GLY 71 HA2 0.06 0.09 0.40 -0.51 4.01 4.05 3h1wA1 GLY 71 HA3 0.08 0.31 0.87 -0.51 4.01 4.76 3h1wA1 GLU 72 H 0.05 0.21 0.17 -0.55 8.60 8.48 3h1wA1 GLU 72 HA 0.03 0.05 0.45 -0.75 4.29 4.06 3h1wA1 ALA 73 H 0.04 0.19 -0.03 -0.55 8.40 8.05 3h1wA1 ALA 73 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3h1wA1 ALA 73 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3h1wA1 VAL 74 H 0.10 0.22 -0.28 -0.55 8.24 7.73 3h1wA1 VAL 74 HA 0.27 0.05 0.45 -0.75 4.13 4.15 3h1wA1 VAL 74 HB 0.12 0.17 0.02 -0.04 2.12 2.40 3h1wA1 VAL 74 HG13 0.14 -0.03 -0.07 -0.04 0.97 0.98 3h1wA1 VAL 74 HG23 0.18 0.00 0.05 -0.04 0.95 1.14 3h1wA1 ALA 75 H 0.07 0.57 -0.21 -0.55 8.40 8.28 3h1wA1 ALA 75 HA 0.05 -0.04 0.39 -0.75 4.34 3.98 3h1wA1 ALA 75 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 3h1wA1 ASN 76 H 0.01 0.62 -0.21 -0.55 8.53 8.41 3h1wA1 ASN 76 HA -0.02 0.02 0.54 -0.75 4.76 4.54 3h1wA1 ASN 76 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.85 3h1wA1 ASN 76 HB3 -0.03 0.11 0.19 -0.04 2.79 3.03 3h1wA1 ASN 76 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 3h1wA1 ASN 76 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.63 3h1wA1 ARG 77 H -0.09 0.58 0.07 -0.55 8.46 8.47 3h1wA1 ARG 77 HA -0.28 0.04 0.39 -0.75 4.34 3.73 3h1wA1 ARG 77 HB2 -0.49 0.03 0.12 -0.04 1.90 1.51 3h1wA1 ARG 77 HB3 -1.21 -0.04 -0.03 -0.04 1.80 0.48 3h1wA1 ARG 77 HG2 -0.15 0.03 0.06 -0.04 1.67 1.57 3h1wA1 ARG 77 HG3 -0.17 -0.07 -0.00 -0.04 1.67 1.39 3h1wA1 ARG 77 HD2 -0.21 0.03 -0.00 -0.04 3.22 3.00 3h1wA1 ARG 77 HD3 -0.13 -0.05 -0.00 -0.04 3.22 2.99 3h1wA1 PHE 78 H 0.00 0.44 -0.02 -0.55 8.34 8.21 3h1wA1 PHE 78 HA -0.02 0.18 0.92 -0.75 4.62 4.95 3h1wA1 PHE 78 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 3h1wA1 PHE 78 HB3 -0.02 -0.03 0.00 -0.04 3.06 2.97 3h1wA1 PHE 78 HD2 -0.00 0.00 0.03 -0.04 7.28 7.26 3h1wA1 PHE 78 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 3h1wA1 PHE 78 HZ -0.03 -0.14 -0.24 -0.04 7.32 6.87 3h1wA1 GLY 79 H 0.09 0.30 0.10 -0.55 8.43 8.37 3h1wA1 GLY 79 HA2 0.04 0.07 0.36 -0.51 4.01 3.97 3h1wA1 GLY 79 HA3 0.03 0.06 0.40 -0.51 4.01 4.00 3h1wA1 GLU 80 H 0.09 0.26 -0.34 -0.55 8.60 8.06 3h1wA1 GLU 80 HA -0.00 0.02 0.31 -0.75 4.29 3.87 3h1wA1 GLU 80 HB2 -0.04 -0.09 0.08 -0.04 2.09 2.00 3h1wA1 GLU 80 HB3 -0.00 0.18 -0.17 -0.04 1.99 1.95 3h1wA1 GLU 80 HG2 0.03 0.10 -0.34 -0.04 2.34 2.09 3h1wA1 GLU 80 HG3 -0.05 0.12 -0.57 -0.04 2.34 1.79 3h1wA1 LEU 81 H -0.08 0.10 0.05 -0.55 8.37 7.89 3h1wA1 LEU 81 HA -0.23 0.11 0.54 -0.75 4.35 4.01 3h1wA1 LEU 81 HB2 -0.14 -0.02 0.10 -0.04 1.64 1.53 3h1wA1 LEU 81 HB3 -0.22 -0.04 0.13 -0.04 1.64 1.47 3h1wA1 LEU 81 HG -1.04 -0.01 -0.05 -0.04 1.64 0.49 3h1wA1 LEU 81 HD13 -0.23 0.02 -0.04 -0.04 0.93 0.64 3h1wA1 LEU 81 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.66 3h1wA1 PRO 82 HA -0.24 0.07 0.34 -0.51 4.44 4.10 3h1wA1 PRO 82 HB2 -0.70 0.03 0.19 -0.04 2.28 1.75 3h1wA1 PRO 82 HB3 -0.89 -0.01 0.10 -0.04 2.02 1.17 3h1wA1 PRO 82 HG2 0.00 0.20 0.05 -0.04 2.03 2.24 3h1wA1 PRO 82 HG3 -0.21 -0.05 0.12 -0.04 2.03 1.85 3h1wA1 PRO 82 HD2 -0.58 0.04 0.17 -0.04 3.68 3.27 3h1wA1 PRO 82 HD3 -0.16 0.17 0.33 -0.04 3.65 3.94 3h1wA1 PHE 83 H -0.63 0.11 -0.44 -0.55 8.34 6.82 3h1wA1 PHE 83 HA -0.12 0.26 0.77 -0.75 4.62 4.78 3h1wA1 PHE 83 HB2 -0.31 0.03 -0.05 -0.04 3.15 2.78 3h1wA1 PHE 83 HB3 -0.07 0.09 -0.20 -0.04 3.06 2.84 3h1wA1 PHE 83 HD2 -0.05 0.11 -0.27 -0.04 7.28 7.04 3h1wA1 PHE 83 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 3h1wA1 PHE 83 HZ 0.05 0.05 -0.28 -0.04 7.32 7.10 3h1wA1 LEU 84 H -0.06 0.82 0.19 -0.55 8.37 8.78 3h1wA1 LEU 84 HA 0.02 0.07 0.72 -0.75 4.35 4.40 3h1wA1 LEU 84 HB2 -0.14 -0.08 -0.18 -0.04 1.64 1.19 3h1wA1 LEU 84 HB3 -0.21 0.14 -0.16 -0.04 1.64 1.38 3h1wA1 LEU 84 HG -0.43 0.05 -0.38 -0.04 1.64 0.83 3h1wA1 LEU 84 HD13 -0.20 -0.02 -0.15 -0.04 0.93 0.52 3h1wA1 LEU 84 HD23 -1.12 0.00 -0.13 -0.04 0.89 -0.40 3h1wA1 PHE 85 H 0.13 0.52 0.22 -0.55 8.34 8.65 3h1wA1 PHE 85 HA -0.20 0.23 0.86 -0.75 4.62 4.75 3h1wA1 PHE 85 HB2 -0.01 -0.05 -0.02 -0.04 3.15 3.02 3h1wA1 PHE 85 HB3 -0.01 0.04 0.24 -0.04 3.06 3.28 3h1wA1 PHE 85 HD2 -0.12 0.07 -0.03 -0.04 7.28 7.16 3h1wA1 PHE 85 HE2 -0.08 -0.00 -0.20 -0.04 7.38 7.05 3h1wA1 PHE 85 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 3h1wA1 LYS 86 H -0.05 0.73 0.39 -0.55 8.42 8.94 3h1wA1 LYS 86 HA -0.11 0.38 1.21 -0.75 4.32 5.04 3h1wA1 LYS 86 HB2 -0.03 -0.07 -0.03 -0.04 1.87 1.70 3h1wA1 LYS 86 HB3 0.09 0.04 -0.10 -0.04 1.79 1.79 3h1wA1 LYS 86 HG2 -0.29 -0.03 -0.22 -0.04 1.46 0.88 3h1wA1 LYS 86 HG3 -0.22 -0.02 -0.38 -0.04 1.46 0.80 3h1wA1 LYS 86 HD2 -0.02 0.01 -0.18 -0.04 1.69 1.47 3h1wA1 LYS 86 HD3 0.18 -0.01 -0.16 -0.04 1.68 1.64 3h1wA1 LYS 86 HE2 -0.77 -0.05 -0.17 -0.04 2.99 1.96 3h1wA1 LYS 86 HE3 -0.43 0.04 -0.20 -0.04 2.99 2.36 3h1wA1 VAL 87 H -0.13 0.47 0.33 -0.55 8.24 8.36 3h1wA1 VAL 87 HA -0.14 0.27 0.87 -0.75 4.13 4.37 3h1wA1 VAL 87 HB -0.01 -0.12 0.16 -0.04 2.12 2.12 3h1wA1 VAL 87 HG13 0.14 0.00 -0.17 -0.04 0.97 0.91 3h1wA1 VAL 87 HG23 -0.36 0.02 -0.03 -0.04 0.95 0.54 3h1wA1 LEU 88 H 0.00 0.88 0.30 -0.55 8.37 9.00 3h1wA1 LEU 88 HA 0.26 0.23 0.97 -0.75 4.35 5.05 3h1wA1 LEU 88 HB2 0.02 0.06 0.07 -0.04 1.64 1.74 3h1wA1 LEU 88 HB3 0.21 -0.02 -0.08 -0.04 1.64 1.72 3h1wA1 LEU 88 HG 0.41 0.02 -0.07 -0.04 1.64 1.95 3h1wA1 LEU 88 HD13 0.23 0.01 -0.19 -0.04 0.93 0.93 3h1wA1 LEU 88 HD23 0.17 0.00 -0.15 -0.04 0.89 0.87 3h1wA1 CYS 89 H 0.30 0.78 0.27 -0.55 8.50 9.30 3h1wA1 CYS 89 HA 0.18 0.17 1.01 -0.75 4.58 5.19 3h1wA1 CYS 89 HB2 0.10 0.12 0.42 -0.04 2.97 3.57 3h1wA1 CYS 89 HB3 0.11 -0.13 0.12 -0.04 2.97 3.03 3h1wA1 ALA 90 H 0.26 0.63 0.09 -0.55 8.40 8.83 3h1wA1 ALA 90 HA 0.45 0.12 0.63 -0.75 4.34 4.79 3h1wA1 ALA 90 HB3 0.07 0.04 -0.08 -0.04 1.41 1.40 3h1wA1 ALA 91 H 0.28 0.45 0.26 -0.55 8.40 8.85 3h1wA1 ALA 91 HA 0.07 -0.01 0.62 -0.75 4.34 4.26 3h1wA1 ALA 91 HB3 0.10 0.01 -0.11 -0.04 1.41 1.37 3h1wA1 GLN 92 H 0.10 0.20 0.03 -0.55 8.47 8.25 3h1wA1 GLN 92 HA -0.54 0.15 0.64 -0.75 4.36 3.85 3h1wA1 GLN 92 HB2 0.02 -0.09 0.00 -0.04 2.15 2.04 3h1wA1 GLN 92 HB3 -0.44 0.08 0.07 -0.04 2.02 1.69 3h1wA1 GLN 92 HG2 -0.03 0.04 0.01 -0.04 2.40 2.38 3h1wA1 GLN 92 HG3 0.06 -0.05 -0.36 -0.04 2.39 2.01 3h1wA1 GLN 92 HE21 0.14 -0.04 -0.05 -0.04 6.97 6.99 3h1wA1 GLN 92 HE22 0.17 -0.00 -0.04 -0.04 7.69 7.78 3h1wA1 PRO 93 HA -0.13 0.13 0.71 -0.51 4.44 4.64 3h1wA1 PRO 93 HB2 0.12 -0.01 -0.06 -0.04 2.28 2.29 3h1wA1 PRO 93 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 3h1wA1 PRO 93 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 3h1wA1 PRO 93 HG3 -0.10 0.06 0.01 -0.04 2.03 1.96 3h1wA1 PRO 93 HD2 -0.81 0.04 0.19 -0.04 3.68 3.06 3h1wA1 PRO 93 HD3 -0.89 0.12 0.17 -0.04 3.65 3.02 3h1wA1 LEU 94 H -0.17 0.54 0.31 -0.55 8.37 8.51 3h1wA1 LEU 94 HA -0.22 0.12 0.72 -0.75 4.35 4.22 3h1wA1 LEU 94 HB2 -0.32 -0.04 0.11 -0.04 1.64 1.34 3h1wA1 LEU 94 HB3 -0.52 -0.12 0.12 -0.04 1.64 1.08 3h1wA1 LEU 94 HG -0.31 0.18 0.01 -0.04 1.64 1.48 3h1wA1 LEU 94 HD13 -0.77 -0.04 -0.06 -0.04 0.93 0.01 3h1wA1 LEU 94 HD23 -0.86 -0.00 -0.24 -0.04 0.89 -0.25 3h1wA1 SER 95 H -0.26 0.01 0.15 -0.55 8.46 7.80 3h1wA1 SER 95 HA -0.30 0.18 0.39 -0.75 4.49 4.00 3h1wA1 SER 95 HB2 -0.19 0.02 0.04 -0.04 3.95 3.78 3h1wA1 SER 95 HB3 -0.15 0.01 0.16 -0.04 3.93 3.91 3h1wA1 ILE 96 H -0.25 0.45 0.14 -0.55 8.25 8.04 3h1wA1 ILE 96 HA -0.30 0.24 0.71 -0.75 4.18 4.07 3h1wA1 ILE 96 HB -0.17 -0.22 -0.26 -0.04 1.89 1.20 3h1wA1 ILE 96 HG12 -0.19 0.03 -0.20 -0.04 1.49 1.09 3h1wA1 ILE 96 HG13 -0.23 0.02 -0.23 -0.04 1.21 0.73 3h1wA1 ILE 96 HG23 -0.17 0.01 -0.24 -0.04 0.93 0.49 3h1wA1 ILE 96 HD13 -0.12 0.01 -0.18 -0.04 0.88 0.54 3h1wA1 GLN 97 H -0.57 0.69 0.39 -0.55 8.47 8.43 3h1wA1 GLN 97 HA -0.31 0.26 0.98 -0.75 4.36 4.54 3h1wA1 GLN 97 HB2 -0.78 0.01 0.00 -0.04 2.15 1.34 3h1wA1 GLN 97 HB3 -0.46 -0.00 -0.08 -0.04 2.02 1.44 3h1wA1 GLN 97 HG2 -0.24 -0.01 -0.27 -0.04 2.40 1.84 3h1wA1 GLN 97 HG3 -0.34 0.15 -0.44 -0.04 2.39 1.72 3h1wA1 GLN 97 HE21 -0.13 -0.04 -0.10 -0.04 6.97 6.66 3h1wA1 GLN 97 HE22 -0.21 -0.03 -0.11 -0.04 7.69 7.30 3h1wA1 VAL 98 H -0.27 0.61 0.30 -0.55 8.24 8.33 3h1wA1 VAL 98 HA -0.24 0.20 0.63 -0.75 4.13 3.97 3h1wA1 VAL 98 HB -0.10 -0.01 -0.05 -0.04 2.12 1.91 3h1wA1 VAL 98 HG13 -0.07 -0.04 -0.31 -0.04 0.97 0.51 3h1wA1 VAL 98 HG23 -0.13 -0.01 -0.42 -0.04 0.95 0.34 3h1wA1 HIS 99 H -0.05 0.21 0.10 -0.55 8.41 8.13 3h1wA1 HIS 99 HA 0.00 0.35 0.97 -0.75 4.63 5.20 3h1wA1 HIS 99 HB2 0.14 -0.06 0.15 -0.04 3.26 3.45 3h1wA1 HIS 99 HB3 0.15 0.03 0.14 -0.04 3.20 3.47 3h1wA1 HIS 99 HD2 -0.03 0.07 -0.08 -0.04 6.97 6.89 3h1wA1 HIS 99 HE1 0.00 -0.05 -0.13 -0.04 7.75 7.52 3h1wA1 PRO 100 HA 0.05 0.09 0.52 -0.51 4.44 4.59 3h1wA1 PRO 100 HB2 0.24 0.03 -0.14 -0.04 2.28 2.37 3h1wA1 PRO 100 HB3 0.18 -0.02 0.00 -0.04 2.02 2.14 3h1wA1 PRO 100 HG2 0.03 0.02 -0.10 -0.04 2.03 1.94 3h1wA1 PRO 100 HG3 0.06 0.07 -0.08 -0.04 2.03 2.03 3h1wA1 PRO 100 HD2 0.06 0.10 0.10 -0.04 3.68 3.89 3h1wA1 PRO 100 HD3 -0.00 0.29 0.03 -0.04 3.65 3.93 3h1wA1 ASN 101 H 0.03 0.11 0.16 -0.55 8.53 8.27 3h1wA1 ASN 101 HA -0.13 0.19 0.52 -0.75 4.76 4.58 3h1wA1 ASN 101 HB2 -0.03 -0.05 0.21 -0.04 2.88 2.97 3h1wA1 ASN 101 HB3 -0.05 0.14 0.12 -0.04 2.79 2.96 3h1wA1 ASN 101 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 3h1wA1 ASN 101 HD22 -0.00 0.10 0.03 -0.04 7.74 7.83 3h1wA1 LYS 102 H 0.05 0.19 0.19 -0.55 8.42 8.28 3h1wA1 LYS 102 HA 0.10 0.06 0.35 -0.75 4.32 4.08 3h1wA1 LYS 102 HB2 0.09 0.05 0.23 -0.04 1.87 2.19 3h1wA1 LYS 102 HB3 0.05 -0.05 0.21 -0.04 1.79 1.96 3h1wA1 LYS 102 HG2 0.04 0.03 -0.16 -0.04 1.46 1.33 3h1wA1 LYS 102 HG3 0.05 0.02 0.14 -0.04 1.46 1.63 3h1wA1 LYS 102 HD2 0.05 0.02 0.08 -0.04 1.69 1.80 3h1wA1 LYS 102 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 3h1wA1 LYS 102 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 3h1wA1 LYS 102 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3h1wA1 ARG 103 H 0.04 0.08 -0.05 -0.55 8.46 7.98 3h1wA1 ARG 103 HA 0.03 0.12 0.40 -0.75 4.34 4.14 3h1wA1 ARG 103 HB2 0.03 0.03 0.11 -0.04 1.90 2.02 3h1wA1 ARG 103 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 3h1wA1 ARG 103 HG2 0.02 0.01 -0.26 -0.04 1.67 1.41 3h1wA1 ARG 103 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 3h1wA1 ARG 103 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 3h1wA1 ARG 103 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 3h1wA1 ASN 104 H 0.06 0.05 -0.27 -0.55 8.53 7.83 3h1wA1 ASN 104 HA 0.03 0.06 0.42 -0.75 4.76 4.52 3h1wA1 ASN 104 HB2 0.10 -0.05 0.03 -0.04 2.88 2.92 3h1wA1 ASN 104 HB3 0.11 0.05 -0.01 -0.04 2.79 2.90 3h1wA1 ASN 104 HD21 0.04 0.10 0.02 -0.04 7.03 7.15 3h1wA1 ASN 104 HD22 0.05 -0.03 0.04 -0.04 7.74 7.77 3h1wA1 SER 105 H 0.12 0.55 -0.36 -0.55 8.46 8.23 3h1wA1 SER 105 HA 0.38 -0.02 0.45 -0.75 4.49 4.54 3h1wA1 SER 105 HB2 0.11 0.04 -0.23 -0.04 3.95 3.84 3h1wA1 SER 105 HB3 0.14 0.18 -0.25 -0.04 3.93 3.96 3h1wA1 GLU 106 H 0.06 0.55 -0.15 -0.55 8.60 8.51 3h1wA1 GLU 106 HA 0.07 -0.02 0.47 -0.75 4.29 4.05 3h1wA1 GLU 106 HB2 0.03 0.14 0.23 -0.04 2.09 2.45 3h1wA1 GLU 106 HB3 0.04 -0.09 0.03 -0.04 1.99 1.93 3h1wA1 GLU 106 HG2 0.02 -0.07 0.14 -0.04 2.34 2.39 3h1wA1 GLU 106 HG3 0.03 0.35 0.23 -0.04 2.34 2.90 3h1wA1 ILE 107 H 0.00 0.40 -0.16 -0.55 8.25 7.95 3h1wA1 ILE 107 HA -0.02 0.02 0.43 -0.75 4.18 3.86 3h1wA1 ILE 107 HB -0.04 0.08 0.15 -0.04 1.89 2.04 3h1wA1 ILE 107 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 3h1wA1 ILE 107 HG13 0.01 0.11 0.09 -0.04 1.21 1.37 3h1wA1 ILE 107 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.73 3h1wA1 ILE 107 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 3h1wA1 GLY 108 H -0.31 0.70 -0.07 -0.55 8.43 8.20 3h1wA1 GLY 108 HA2 -0.48 -0.02 0.38 -0.51 4.01 3.38 3h1wA1 GLY 108 HA3 -1.86 0.07 0.29 -0.51 4.01 2.00 3h1wA1 PHE 109 H -0.01 0.73 -0.15 -0.55 8.34 8.35 3h1wA1 PHE 109 HA 0.05 0.08 0.42 -0.75 4.62 4.41 3h1wA1 PHE 109 HB2 0.08 0.12 -0.18 -0.04 3.15 3.12 3h1wA1 PHE 109 HB3 0.00 0.11 0.05 -0.04 3.06 3.18 3h1wA1 PHE 109 HD2 0.06 0.01 -0.33 -0.04 7.28 6.99 3h1wA1 PHE 109 HE2 0.04 0.04 -0.18 -0.04 7.38 7.23 3h1wA1 PHE 109 HZ 0.03 0.00 -0.08 -0.04 7.32 7.23 3h1wA1 ALA 110 H 0.06 0.54 -0.21 -0.55 8.40 8.25 3h1wA1 ALA 110 HA -0.09 0.00 0.40 -0.75 4.34 3.90 3h1wA1 ALA 110 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3h1wA1 LYS 111 H -0.09 0.63 -0.03 -0.55 8.42 8.37 3h1wA1 LYS 111 HA -0.04 -0.00 0.46 -0.75 4.32 3.98 3h1wA1 LYS 111 HB2 -0.11 0.09 0.18 -0.04 1.87 2.00 3h1wA1 LYS 111 HB3 -0.03 -0.05 -0.03 -0.04 1.79 1.64 3h1wA1 LYS 111 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 3h1wA1 LYS 111 HG3 -0.06 0.15 0.03 -0.04 1.46 1.53 3h1wA1 LYS 111 HD2 -0.10 -0.01 -0.07 -0.04 1.69 1.47 3h1wA1 LYS 111 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 3h1wA1 LYS 111 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3h1wA1 LYS 111 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.82 3h1wA1 GLU 112 H -0.08 0.61 -0.15 -0.55 8.60 8.42 3h1wA1 GLU 112 HA -0.01 -0.00 0.48 -0.75 4.29 4.00 3h1wA1 GLU 112 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 3h1wA1 GLU 112 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3h1wA1 GLU 112 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 3h1wA1 GLU 112 HG3 0.07 0.19 0.12 -0.04 2.34 2.68 3h1wA1 ASN 113 H -0.20 0.58 -0.10 -0.55 8.53 8.27 3h1wA1 ASN 113 HA -0.14 0.07 0.52 -0.75 4.76 4.45 3h1wA1 ASN 113 HB2 -0.21 0.04 0.17 -0.04 2.88 2.83 3h1wA1 ASN 113 HB3 -0.16 -0.06 -0.01 -0.04 2.79 2.52 3h1wA1 ASN 113 HD21 -1.72 -0.05 -0.10 -0.04 7.03 5.11 3h1wA1 ASN 113 HD22 -0.48 -0.06 -0.13 -0.04 7.74 7.03 3h1wA1 ALA 114 H -0.07 0.71 -0.07 -0.55 8.40 8.42 3h1wA1 ALA 114 HA -0.03 0.00 0.41 -0.75 4.34 3.96 3h1wA1 ALA 114 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.45 3h1wA1 ALA 115 H -0.03 0.46 -0.25 -0.55 8.40 8.03 3h1wA1 ALA 115 HA -0.01 0.02 0.48 -0.75 4.34 4.08 3h1wA1 ALA 115 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.46 3h1wA1 GLY 116 H -0.03 0.36 -0.68 -0.55 8.43 7.53 3h1wA1 GLY 116 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 3h1wA1 GLY 116 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 3h1wA1 ILE 117 H -0.02 0.41 -0.11 -0.55 8.25 7.97 3h1wA1 ILE 117 HA 0.01 0.05 0.46 -0.75 4.18 3.94 3h1wA1 ILE 117 HB 0.01 -0.01 0.02 -0.04 1.89 1.86 3h1wA1 ILE 117 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.39 3h1wA1 ILE 117 HG13 0.00 0.06 -0.02 -0.04 1.21 1.21 3h1wA1 ILE 117 HG23 0.03 0.04 -0.19 -0.04 0.93 0.77 3h1wA1 ILE 117 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 3h1wA1 PRO 118 HA 0.01 0.07 0.44 -0.51 4.44 4.45 3h1wA1 PRO 118 HB2 0.03 -0.11 -0.01 -0.04 2.28 2.15 3h1wA1 PRO 118 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3h1wA1 PRO 118 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3h1wA1 PRO 118 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 3h1wA1 PRO 118 HD2 0.02 -0.04 0.20 -0.04 3.68 3.82 3h1wA1 PRO 118 HD3 0.01 0.32 0.33 -0.04 3.65 4.27 3h1wA1 MET 119 H 0.03 0.12 0.15 -0.55 8.47 8.23 3h1wA1 MET 119 HA 0.06 0.17 0.33 -0.75 4.52 4.32 3h1wA1 MET 119 HB2 0.05 0.01 0.14 -0.04 2.15 2.30 3h1wA1 MET 119 HB3 0.07 -0.04 0.02 -0.04 2.03 2.04 3h1wA1 MET 119 HG2 0.11 -0.02 0.01 -0.04 2.63 2.70 3h1wA1 MET 119 HG3 0.12 0.01 0.03 -0.04 2.56 2.67 3h1wA1 MET 119 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 3h1wA1 ASP 120 H 0.06 0.00 -0.27 -0.55 8.40 7.64 3h1wA1 ASP 120 HA 0.09 0.30 0.82 -0.75 4.63 5.09 3h1wA1 ASP 120 HB2 0.09 0.01 0.14 -0.04 2.71 2.90 3h1wA1 ASP 120 HB3 0.10 0.01 -0.02 -0.04 2.70 2.75 3h1wA1 ALA 121 H 0.05 0.42 -0.48 -0.55 8.40 7.85 3h1wA1 ALA 121 HA 0.04 0.08 0.66 -0.75 4.34 4.37 3h1wA1 ALA 121 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 3h1wA1 ALA 122 H 0.04 0.12 0.15 -0.55 8.40 8.16 3h1wA1 ALA 122 HA 0.05 0.16 0.35 -0.75 4.34 4.14 3h1wA1 ALA 122 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 3h1wA1 GLU 123 H 0.04 0.00 -0.22 -0.55 8.60 7.88 3h1wA1 GLU 123 HA 0.06 0.08 0.38 -0.75 4.29 4.05 3h1wA1 GLU 123 HB2 0.04 0.01 -0.07 -0.04 2.09 2.04 3h1wA1 GLU 123 HB3 0.05 0.01 0.05 -0.04 1.99 2.05 3h1wA1 GLU 123 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 3h1wA1 GLU 123 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 3h1wA1 ARG 124 H 0.06 0.40 -0.71 -0.55 8.46 7.66 3h1wA1 ARG 124 HA 0.08 -0.04 0.44 -0.75 4.34 4.07 3h1wA1 ARG 124 HB2 0.06 -0.03 -0.05 -0.04 1.90 1.84 3h1wA1 ARG 124 HB3 0.07 0.19 0.04 -0.04 1.80 2.06 3h1wA1 ARG 124 HG2 0.09 0.11 -0.05 -0.04 1.67 1.78 3h1wA1 ARG 124 HG3 0.12 -0.12 -0.26 -0.04 1.67 1.37 3h1wA1 ARG 124 HD2 0.06 -0.13 -0.09 -0.04 3.22 3.02 3h1wA1 ARG 124 HD3 0.03 0.14 -0.36 -0.04 3.22 3.00 3h1wA1 ASN 125 H 0.14 0.05 0.21 -0.55 8.53 8.38 3h1wA1 ASN 125 HA -0.01 0.26 0.91 -0.75 4.76 5.17 3h1wA1 ASN 125 HB2 0.07 -0.09 0.07 -0.04 2.88 2.90 3h1wA1 ASN 125 HB3 -0.21 0.10 0.07 -0.04 2.79 2.71 3h1wA1 ASN 125 HD21 0.07 -0.04 0.01 -0.04 7.03 7.04 3h1wA1 ASN 125 HD22 0.12 -0.08 0.04 -0.04 7.74 7.79 3h1wA1 TYR 126 H 0.27 0.09 0.07 -0.55 8.29 8.17 3h1wA1 TYR 126 HA 0.13 0.13 0.99 -0.75 4.56 5.05 3h1wA1 TYR 126 HB2 0.14 0.06 -0.10 -0.04 3.06 3.12 3h1wA1 TYR 126 HB3 0.25 0.04 -0.11 -0.04 2.98 3.11 3h1wA1 TYR 126 HD2 0.09 0.04 -0.01 -0.04 7.15 7.23 3h1wA1 TYR 126 HE2 0.07 -0.01 -0.12 -0.04 6.85 6.74 3h1wA1 LYS 127 H 0.17 0.34 0.05 -0.55 8.42 8.43 3h1wA1 LYS 127 HA 0.39 0.20 0.85 -0.75 4.32 5.01 3h1wA1 LYS 127 HB2 0.11 0.05 0.03 -0.04 1.87 2.02 3h1wA1 LYS 127 HB3 0.15 -0.08 0.12 -0.04 1.79 1.94 3h1wA1 LYS 127 HG2 0.15 0.05 -0.04 -0.04 1.46 1.58 3h1wA1 LYS 127 HG3 0.14 -0.08 -0.51 -0.04 1.46 0.97 3h1wA1 LYS 127 HD2 0.10 -0.05 -0.02 -0.04 1.69 1.68 3h1wA1 LYS 127 HD3 0.13 -0.09 -0.00 -0.04 1.68 1.68 3h1wA1 LYS 127 HE2 0.10 0.38 0.10 -0.04 2.99 3.53 3h1wA1 LYS 127 HE3 0.09 0.06 -0.15 -0.04 2.99 2.95 3h1wA1 ASP 128 H 0.14 0.15 -0.10 -0.55 8.40 8.04 3h1wA1 ASP 128 HA -0.48 0.20 0.58 -0.75 4.63 4.17 3h1wA1 ASP 128 HB2 -0.05 0.03 -0.46 -0.04 2.71 2.19 3h1wA1 ASP 128 HB3 -0.07 0.09 -0.04 -0.04 2.70 2.64 3h1wA1 PRO 129 HA -0.13 0.15 0.17 -0.51 4.44 4.12 3h1wA1 PRO 129 HB2 -0.10 -0.01 0.08 -0.04 2.28 2.22 3h1wA1 PRO 129 HB3 -0.20 0.03 0.07 -0.04 2.02 1.88 3h1wA1 PRO 129 HG2 -0.21 0.03 -0.05 -0.04 2.03 1.76 3h1wA1 PRO 129 HG3 -0.30 0.05 0.01 -0.04 2.03 1.75 3h1wA1 PRO 129 HD2 -0.48 0.12 0.15 -0.04 3.68 3.43 3h1wA1 PRO 129 HD3 -1.83 0.15 0.02 -0.04 3.65 1.95 3h1wA1 ASN 130 H -0.11 0.08 -0.81 -0.55 8.53 7.14 3h1wA1 ASN 130 HA 0.02 0.13 0.87 -0.75 4.76 5.02 3h1wA1 ASN 130 HB2 -0.05 -0.03 -0.14 -0.04 2.88 2.62 3h1wA1 ASN 130 HB3 -0.03 0.06 -0.22 -0.04 2.79 2.56 3h1wA1 ASN 130 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3h1wA1 ASN 130 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 3h1wA1 HIS 131 H 0.12 0.03 0.12 -0.55 8.41 8.14 3h1wA1 HIS 131 HA 0.01 0.24 0.82 -0.75 4.63 4.95 3h1wA1 HIS 131 HB2 0.04 -0.03 -0.05 -0.04 3.26 3.18 3h1wA1 HIS 131 HB3 0.03 -0.12 0.15 -0.04 3.20 3.22 3h1wA1 HIS 131 HD2 0.03 0.12 -0.06 -0.04 6.97 7.01 3h1wA1 HIS 131 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.59 3h1wA1 LYS 132 H -0.28 0.22 0.11 -0.55 8.42 7.92 3h1wA1 LYS 132 HA -0.24 0.12 0.74 -0.75 4.32 4.19 3h1wA1 LYS 132 HB2 -0.23 -0.01 0.16 -0.04 1.87 1.74 3h1wA1 LYS 132 HB3 -0.12 -0.04 0.07 -0.04 1.79 1.67 3h1wA1 LYS 132 HG2 -0.10 -0.02 -0.16 -0.04 1.46 1.14 3h1wA1 LYS 132 HG3 -0.10 0.15 0.13 -0.04 1.46 1.61 3h1wA1 LYS 132 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.48 3h1wA1 LYS 132 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 3h1wA1 LYS 132 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 3h1wA1 LYS 132 HE3 -0.07 -0.01 -0.38 -0.04 2.99 2.48 3h1wA1 PRO 133 HA -0.38 0.16 0.38 -0.51 4.44 4.09 3h1wA1 PRO 133 HB2 0.28 0.03 -0.06 -0.04 2.28 2.49 3h1wA1 PRO 133 HB3 0.11 0.02 0.02 -0.04 2.02 2.12 3h1wA1 PRO 133 HG2 -0.31 0.04 -0.08 -0.04 2.03 1.63 3h1wA1 PRO 133 HG3 -0.23 -0.06 0.01 -0.04 2.03 1.70 3h1wA1 PRO 133 HD2 -0.11 0.05 0.20 -0.04 3.68 3.77 3h1wA1 PRO 133 HD3 -0.20 0.23 0.28 -0.04 3.65 3.92 3h1wA1 GLU 134 H -0.60 0.23 0.16 -0.55 8.60 7.85 3h1wA1 GLU 134 HA 0.05 0.29 0.90 -0.75 4.29 4.79 3h1wA1 GLU 134 HB2 -0.18 0.10 -0.28 -0.04 2.09 1.69 3h1wA1 GLU 134 HB3 -0.22 -0.00 0.05 -0.04 1.99 1.78 3h1wA1 GLU 134 HG2 -0.06 -0.05 -0.27 -0.04 2.34 1.92 3h1wA1 GLU 134 HG3 -0.07 0.07 -0.03 -0.04 2.34 2.26 3h1wA1 LEU 135 H -0.07 0.60 0.34 -0.55 8.37 8.70 3h1wA1 LEU 135 HA -0.00 0.26 1.13 -0.75 4.35 4.98 3h1wA1 LEU 135 HB2 0.20 -0.02 -0.08 -0.04 1.64 1.69 3h1wA1 LEU 135 HB3 -0.16 -0.08 0.09 -0.04 1.64 1.45 3h1wA1 LEU 135 HG -0.26 0.03 -0.35 -0.04 1.64 1.01 3h1wA1 LEU 135 HD13 0.10 0.05 -0.22 -0.04 0.93 0.82 3h1wA1 LEU 135 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.36 3h1wA1 VAL 136 H -0.08 0.70 0.38 -0.55 8.24 8.69 3h1wA1 VAL 136 HA -0.23 0.32 1.09 -0.75 4.13 4.56 3h1wA1 VAL 136 HB -0.09 -0.02 -0.07 -0.04 2.12 1.90 3h1wA1 VAL 136 HG13 -0.02 0.02 0.01 -0.04 0.97 0.93 3h1wA1 VAL 136 HG23 -0.69 -0.00 -0.15 -0.04 0.95 0.07 3h1wA1 PHE 137 H -0.20 0.76 0.28 -0.55 8.34 8.62 3h1wA1 PHE 137 HA -0.24 0.24 0.91 -0.75 4.62 4.78 3h1wA1 PHE 137 HB2 -0.54 -0.00 -0.19 -0.04 3.15 2.38 3h1wA1 PHE 137 HB3 -0.35 -0.05 0.06 -0.04 3.06 2.68 3h1wA1 PHE 137 HD2 -0.25 -0.09 -0.23 -0.04 7.28 6.67 3h1wA1 PHE 137 HE2 0.16 0.04 -0.10 -0.04 7.38 7.44 3h1wA1 PHE 137 HZ 0.13 -0.03 -0.05 -0.04 7.32 7.33 3h1wA1 ALA 138 H -0.52 0.73 0.26 -0.55 8.40 8.32 3h1wA1 ALA 138 HA -0.42 0.03 0.52 -0.75 4.34 3.72 3h1wA1 ALA 138 HB3 -0.17 0.08 -0.06 -0.04 1.41 1.22 3h1wA1 LEU 139 H -0.12 0.57 0.51 -0.55 8.37 8.79 3h1wA1 LEU 139 HA 0.05 0.10 0.85 -0.75 4.35 4.59 3h1wA1 LEU 139 HB2 0.06 -0.01 -0.12 -0.04 1.64 1.53 3h1wA1 LEU 139 HB3 0.14 0.01 -0.04 -0.04 1.64 1.71 3h1wA1 LEU 139 HG 0.16 -0.04 -0.12 -0.04 1.64 1.60 3h1wA1 LEU 139 HD13 0.20 -0.00 -0.19 -0.04 0.93 0.90 3h1wA1 LEU 139 HD23 0.41 0.02 -0.04 -0.04 0.89 1.24 3h1wA1 THR 140 H 0.02 0.34 0.31 -0.55 8.28 8.41 3h1wA1 THR 140 HA 0.02 0.19 0.72 -0.75 4.39 4.57 3h1wA1 THR 140 HB 0.03 0.06 0.19 -0.04 4.32 4.56 3h1wA1 THR 140 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 3h1wA1 PRO 141 HA 0.04 0.30 0.54 -0.51 4.44 4.81 3h1wA1 PRO 141 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 3h1wA1 PRO 141 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3h1wA1 PRO 141 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 3h1wA1 PRO 141 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 3h1wA1 PRO 141 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 3h1wA1 PRO 141 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 3h1wA1 PHE 142 H 0.11 0.49 0.24 -0.55 8.34 8.63 3h1wA1 PHE 142 HA -0.04 0.30 0.99 -0.75 4.62 5.12 3h1wA1 PHE 142 HB2 -0.08 0.14 -0.07 -0.04 3.15 3.10 3h1wA1 PHE 142 HB3 -0.08 -0.11 0.11 -0.04 3.06 2.93 3h1wA1 PHE 142 HD2 -0.09 -0.10 -0.32 -0.04 7.28 6.73 3h1wA1 PHE 142 HE2 -0.27 0.02 -0.30 -0.04 7.38 6.79 3h1wA1 PHE 142 HZ -0.79 -0.04 -0.17 -0.04 7.32 6.28 3h1wA1 LEU 143 H -0.35 0.62 0.35 -0.55 8.37 8.45 3h1wA1 LEU 143 HA -0.11 0.30 1.00 -0.75 4.35 4.79 3h1wA1 LEU 143 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.52 3h1wA1 LEU 143 HB3 -0.18 -0.07 0.13 -0.04 1.64 1.48 3h1wA1 LEU 143 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 3h1wA1 LEU 143 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 3h1wA1 LEU 143 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.66 3h1wA1 ALA 144 H -0.07 0.70 0.46 -0.55 8.40 8.94 3h1wA1 ALA 144 HA -0.09 0.04 0.84 -0.75 4.34 4.37 3h1wA1 ALA 144 HB3 0.12 0.03 -0.04 -0.04 1.41 1.47 3h1wA1 MET 145 H -0.02 0.46 0.33 -0.55 8.47 8.69 3h1wA1 MET 145 HA -0.03 0.42 0.94 -0.75 4.52 5.10 3h1wA1 MET 145 HB2 -0.09 -0.12 -0.05 -0.04 2.15 1.86 3h1wA1 MET 145 HB3 -0.08 0.04 -0.18 -0.04 2.03 1.77 3h1wA1 MET 145 HG2 -0.07 0.09 -0.17 -0.04 2.63 2.44 3h1wA1 MET 145 HG3 -0.08 -0.09 -0.28 -0.04 2.56 2.07 3h1wA1 MET 145 HE3 -0.12 -0.00 -0.22 -0.04 2.10 1.72 3h1wA1 ASN 146 H -0.03 0.61 0.11 -0.55 8.53 8.67 3h1wA1 ASN 146 HA 0.00 0.14 0.68 -0.75 4.76 4.83 3h1wA1 ASN 146 HB2 0.07 0.02 -0.22 -0.04 2.88 2.70 3h1wA1 ASN 146 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 3h1wA1 ASN 146 HD21 0.09 0.05 -0.07 -0.04 7.03 7.06 3h1wA1 ASN 146 HD22 0.07 -0.04 -0.08 -0.04 7.74 7.65 3h1wA1 ALA 147 H -0.14 0.70 0.15 -0.55 8.40 8.57 3h1wA1 ALA 147 HA -0.25 0.03 0.38 -0.75 4.34 3.74 3h1wA1 ALA 147 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.39 3h1wA1 PHE 148 H -0.08 0.17 0.17 -0.55 8.34 8.05 3h1wA1 PHE 148 HA -0.04 0.22 0.69 -0.75 4.62 4.73 3h1wA1 PHE 148 HB2 -0.07 0.04 -0.10 -0.04 3.15 2.97 3h1wA1 PHE 148 HB3 -0.01 0.09 -0.05 -0.04 3.06 3.04 3h1wA1 PHE 148 HD2 -0.09 0.16 0.02 -0.04 7.28 7.34 3h1wA1 PHE 148 HE2 -0.37 0.02 -0.13 -0.04 7.38 6.86 3h1wA1 PHE 148 HZ -0.92 -0.02 -0.12 -0.04 7.32 6.21 3h1wA1 ARG 149 H 0.14 0.63 0.23 -0.55 8.46 8.91 3h1wA1 ARG 149 HA 0.02 0.09 0.51 -0.75 4.34 4.21 3h1wA1 ARG 149 HB2 0.09 0.04 -0.11 -0.04 1.90 1.87 3h1wA1 ARG 149 HB3 0.04 -0.13 0.02 -0.04 1.80 1.69 3h1wA1 ARG 149 HG2 0.01 -0.07 -0.23 -0.04 1.67 1.34 3h1wA1 ARG 149 HG3 0.03 0.02 -0.60 -0.04 1.67 1.07 3h1wA1 ARG 149 HD2 0.03 0.17 -0.46 -0.04 3.22 2.92 3h1wA1 ARG 149 HD3 0.02 -0.13 -0.22 -0.04 3.22 2.85 3h1wA1 GLU 150 H -0.00 0.08 0.11 -0.55 8.60 8.25 3h1wA1 GLU 150 HA -0.16 0.10 0.52 -0.75 4.29 3.99 3h1wA1 GLU 150 HB2 0.02 -0.07 0.11 -0.04 2.09 2.10 3h1wA1 GLU 150 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 3h1wA1 GLU 150 HG2 -0.05 0.09 -0.03 -0.04 2.34 2.31 3h1wA1 GLU 150 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 3h1wA1 PHE 151 H -0.22 0.17 0.17 -0.55 8.34 7.91 3h1wA1 PHE 151 HA 0.18 0.14 0.26 -0.75 4.62 4.45 3h1wA1 PHE 151 HB2 0.05 -0.06 0.14 -0.04 3.15 3.24 3h1wA1 PHE 151 HB3 0.09 0.09 0.01 -0.04 3.06 3.21 3h1wA1 PHE 151 HD2 0.12 0.01 0.02 -0.04 7.28 7.38 3h1wA1 PHE 151 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 3h1wA1 PHE 151 HZ 0.01 0.07 0.00 -0.04 7.32 7.36 3h1wA1 SER 152 H 0.15 0.07 -0.15 -0.55 8.46 7.99 3h1wA1 SER 152 HA 0.12 0.13 0.47 -0.75 4.49 4.45 3h1wA1 SER 152 HB2 0.07 0.06 0.08 -0.04 3.95 4.11 3h1wA1 SER 152 HB3 0.08 0.02 0.10 -0.04 3.93 4.08 3h1wA1 ASP 153 H 0.10 0.15 -0.32 -0.55 8.40 7.78 3h1wA1 ASP 153 HA 0.08 0.05 0.50 -0.75 4.63 4.51 3h1wA1 ASP 153 HB2 0.05 -0.14 0.10 -0.04 2.71 2.68 3h1wA1 ASP 153 HB3 0.07 0.18 0.05 -0.04 2.70 2.96 3h1wA1 ILE 154 H 0.18 0.35 -0.16 -0.55 8.25 8.07 3h1wA1 ILE 154 HA 0.11 0.26 0.39 -0.75 4.18 4.19 3h1wA1 ILE 154 HB 0.37 0.04 0.09 -0.04 1.89 2.35 3h1wA1 ILE 154 HG12 0.11 0.15 0.08 -0.04 1.49 1.79 3h1wA1 ILE 154 HG13 0.16 -0.01 -0.15 -0.04 1.21 1.17 3h1wA1 ILE 154 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.72 3h1wA1 ILE 154 HD13 0.21 -0.03 -0.05 -0.04 0.88 0.97 3h1wA1 VAL 155 H 0.25 0.55 -0.14 -0.55 8.24 8.35 3h1wA1 VAL 155 HA 0.24 0.01 0.37 -0.75 4.13 4.00 3h1wA1 VAL 155 HB 0.11 0.04 0.18 -0.04 2.12 2.41 3h1wA1 VAL 155 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.86 3h1wA1 VAL 155 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 3h1wA1 SER 156 H 0.12 0.47 -0.12 -0.55 8.46 8.38 3h1wA1 SER 156 HA 0.11 -0.02 0.40 -0.75 4.49 4.22 3h1wA1 SER 156 HB2 0.11 0.11 0.15 -0.04 3.95 4.27 3h1wA1 SER 156 HB3 0.11 -0.05 0.06 -0.04 3.93 4.01 3h1wA1 LEU 157 H 0.13 0.49 -0.26 -0.55 8.37 8.18 3h1wA1 LEU 157 HA 0.27 0.03 0.49 -0.75 4.35 4.38 3h1wA1 LEU 157 HB2 0.05 0.18 0.17 -0.04 1.64 2.00 3h1wA1 LEU 157 HB3 -0.09 -0.10 0.07 -0.04 1.64 1.48 3h1wA1 LEU 157 HG 0.06 0.04 0.06 -0.04 1.64 1.76 3h1wA1 LEU 157 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3h1wA1 LEU 157 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 3h1wA1 LEU 158 H 0.17 0.52 -0.16 -0.55 8.37 8.36 3h1wA1 LEU 158 HA 0.23 0.08 0.62 -0.75 4.35 4.52 3h1wA1 LEU 158 HB2 0.20 0.10 0.03 -0.04 1.64 1.94 3h1wA1 LEU 158 HB3 0.17 -0.13 -0.05 -0.04 1.64 1.59 3h1wA1 LEU 158 HG 0.11 0.19 -0.07 -0.04 1.64 1.83 3h1wA1 LEU 158 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.81 3h1wA1 LEU 158 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.85 3h1wA1 GLN 159 H 0.17 0.39 -0.24 -0.55 8.47 8.24 3h1wA1 GLN 159 HA 0.11 -0.05 0.34 -0.75 4.36 4.01 3h1wA1 GLN 159 HB2 0.11 0.19 0.16 -0.04 2.15 2.57 3h1wA1 GLN 159 HB3 0.08 -0.08 0.04 -0.04 2.02 2.02 3h1wA1 GLN 159 HG2 0.07 -0.09 0.03 -0.04 2.40 2.37 3h1wA1 GLN 159 HG3 0.10 0.28 0.06 -0.04 2.39 2.79 3h1wA1 GLN 159 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 3h1wA1 GLN 159 HE22 0.04 0.00 -0.03 -0.04 7.69 7.67 3h1wA1 PRO 160 HA 0.03 0.02 0.36 -0.51 4.44 4.35 3h1wA1 PRO 160 HB2 0.05 0.06 -0.09 -0.04 2.28 2.26 3h1wA1 PRO 160 HB3 -0.14 -0.00 0.07 -0.04 2.02 1.91 3h1wA1 PRO 160 HG2 0.21 0.07 0.03 -0.04 2.03 2.30 3h1wA1 PRO 160 HG3 0.04 -0.02 0.04 -0.04 2.03 2.05 3h1wA1 PRO 160 HD2 0.32 0.31 -0.43 -0.04 3.68 3.84 3h1wA1 PRO 160 HD3 0.18 0.18 0.08 -0.04 3.65 4.04 3h1wA1 VAL 161 H 0.20 0.50 -0.64 -0.55 8.24 7.76 3h1wA1 VAL 161 HA 0.15 0.17 0.88 -0.75 4.13 4.58 3h1wA1 VAL 161 HB 0.35 -0.13 0.14 -0.04 2.12 2.44 3h1wA1 VAL 161 HG13 0.25 0.01 -0.21 -0.04 0.97 0.99 3h1wA1 VAL 161 HG23 0.34 0.02 -0.03 -0.04 0.95 1.24 3h1wA1 ALA 162 H 0.11 0.53 -0.07 -0.55 8.40 8.43 3h1wA1 ALA 162 HA 0.11 0.02 0.27 -0.75 4.34 3.99 3h1wA1 ALA 162 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 3h1wA1 GLY 163 H 0.08 0.15 -0.40 -0.55 8.43 7.71 3h1wA1 GLY 163 HA2 0.04 0.06 0.35 -0.51 4.01 3.96 3h1wA1 GLY 163 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 3h1wA1 ALA 164 H 0.12 0.56 -0.36 -0.55 8.40 8.17 3h1wA1 ALA 164 HA 0.12 0.05 0.33 -0.75 4.34 4.08 3h1wA1 ALA 164 HB3 0.24 -0.00 0.14 -0.04 1.41 1.75 3h1wA1 HIS 165 H 0.09 0.35 -0.19 -0.55 8.41 8.11 3h1wA1 HIS 165 HA -0.02 0.12 0.57 -0.75 4.63 4.54 3h1wA1 HIS 165 HB2 -0.13 0.19 -0.30 -0.04 3.26 2.98 3h1wA1 HIS 165 HB3 -0.12 -0.11 -0.06 -0.04 3.20 2.87 3h1wA1 HIS 165 HD2 -0.06 0.11 0.03 -0.04 6.97 7.00 3h1wA1 HIS 165 HE1 -0.06 0.04 -0.01 -0.04 7.75 7.68 3h1wA1 SER 166 H -0.44 0.21 0.13 -0.55 8.46 7.81 3h1wA1 SER 166 HA 0.00 0.14 0.44 -0.75 4.49 4.32 3h1wA1 SER 166 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 3h1wA1 SER 166 HB3 -0.11 0.06 0.11 -0.04 3.93 3.96 3h1wA1 ALA 167 H 0.60 0.11 -0.23 -0.55 8.40 8.34 3h1wA1 ALA 167 HA 0.12 0.06 0.39 -0.75 4.34 4.16 3h1wA1 ALA 167 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 3h1wA1 ILE 168 H 0.13 0.23 -0.36 -0.55 8.25 7.70 3h1wA1 ILE 168 HA 0.10 0.07 0.51 -0.75 4.18 4.10 3h1wA1 ILE 168 HB 0.09 0.21 0.17 -0.04 1.89 2.31 3h1wA1 ILE 168 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.40 3h1wA1 ILE 168 HG13 -0.08 -0.15 -0.05 -0.04 1.21 0.89 3h1wA1 ILE 168 HG23 0.13 0.02 -0.20 -0.04 0.93 0.84 3h1wA1 ILE 168 HD13 -0.10 0.00 -0.03 -0.04 0.88 0.71 3h1wA1 ALA 169 H 0.10 0.32 -0.02 -0.55 8.40 8.25 3h1wA1 ALA 169 HA 0.07 0.05 0.41 -0.75 4.34 4.12 3h1wA1 ALA 169 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3h1wA1 HIS 170 H 0.18 0.61 -0.17 -0.55 8.41 8.48 3h1wA1 HIS 170 HA 0.00 -0.00 0.35 -0.75 4.63 4.22 3h1wA1 HIS 170 HB2 0.02 0.04 0.07 -0.04 3.26 3.36 3h1wA1 HIS 170 HB3 0.05 0.12 0.12 -0.04 3.20 3.44 3h1wA1 HIS 170 HD2 0.01 0.01 -0.07 -0.04 6.97 6.87 3h1wA1 HIS 170 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 3h1wA1 PHE 171 H 0.24 0.49 -0.26 -0.55 8.34 8.25 3h1wA1 PHE 171 HA -0.13 -0.02 0.30 -0.75 4.62 4.02 3h1wA1 PHE 171 HB2 -0.03 0.04 0.00 -0.04 3.15 3.12 3h1wA1 PHE 171 HB3 -0.01 0.13 0.10 -0.04 3.06 3.24 3h1wA1 PHE 171 HD2 -0.08 -0.02 -0.31 -0.04 7.28 6.83 3h1wA1 PHE 171 HE2 -0.17 0.03 -0.16 -0.04 7.38 7.04 3h1wA1 PHE 171 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 3h1wA1 LEU 172 H 0.12 0.57 -0.17 -0.55 8.37 8.34 3h1wA1 LEU 172 HA -0.16 -0.02 0.34 -0.75 4.35 3.76 3h1wA1 LEU 172 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 3h1wA1 LEU 172 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 3h1wA1 LEU 172 HG 0.19 0.17 -0.01 -0.04 1.64 1.95 3h1wA1 LEU 172 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 3h1wA1 LEU 172 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 3h1wA1 GLN 173 H -0.11 0.36 -0.50 -0.55 8.47 7.68 3h1wA1 GLN 173 HA -0.10 -0.02 0.39 -0.75 4.36 3.89 3h1wA1 GLN 173 HB2 -0.17 0.22 0.15 -0.04 2.15 2.31 3h1wA1 GLN 173 HB3 -0.12 -0.10 -0.06 -0.04 2.02 1.70 3h1wA1 GLN 173 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.25 3h1wA1 GLN 173 HG3 -0.03 0.18 0.00 -0.04 2.39 2.50 3h1wA1 GLN 173 HE21 0.05 -0.07 -0.08 -0.04 6.97 6.83 3h1wA1 GLN 173 HE22 0.02 0.01 -0.12 -0.04 7.69 7.56 3h1wA1 VAL 174 H -0.31 0.38 -0.17 -0.55 8.24 7.59 3h1wA1 VAL 174 HA -0.23 0.17 0.65 -0.75 4.13 3.96 3h1wA1 VAL 174 HB -0.27 -0.06 0.17 -0.04 2.12 1.92 3h1wA1 VAL 174 HG13 -0.17 -0.04 -0.05 -0.04 0.97 0.67 3h1wA1 VAL 174 HG23 -0.16 -0.00 -0.18 -0.04 0.95 0.57 3h1wA1 PRO 175 HA -1.58 0.10 0.48 -0.51 4.44 2.93 3h1wA1 PRO 175 HB2 -0.43 -0.12 0.14 -0.04 2.28 1.82 3h1wA1 PRO 175 HB3 -0.91 0.07 0.02 -0.04 2.02 1.16 3h1wA1 PRO 175 HG2 -0.21 -0.09 0.07 -0.04 2.03 1.76 3h1wA1 PRO 175 HG3 -0.26 0.09 0.03 -0.04 2.03 1.86 3h1wA1 PRO 175 HD2 -0.24 0.01 0.04 -0.04 3.68 3.44 3h1wA1 PRO 175 HD3 -0.29 0.35 -0.29 -0.04 3.65 3.37 3h1wA1 ASN 176 H -0.44 0.36 0.36 -0.55 8.53 8.25 3h1wA1 ASN 176 HA -0.70 0.23 0.87 -0.75 4.76 4.41 3h1wA1 ASN 176 HB2 -0.15 -0.09 0.18 -0.04 2.88 2.79 3h1wA1 ASN 176 HB3 -0.22 0.11 -0.14 -0.04 2.79 2.49 3h1wA1 ASN 176 HD21 -0.11 0.01 0.02 -0.04 7.03 6.91 3h1wA1 ASN 176 HD22 -0.12 0.06 -0.01 -0.04 7.74 7.63 3h1wA1 ALA 177 H -0.06 0.19 0.21 -0.55 8.40 8.19 3h1wA1 ALA 177 HA 0.09 0.18 0.53 -0.75 4.34 4.38 3h1wA1 ALA 177 HB3 0.14 0.03 0.19 -0.04 1.41 1.72 3h1wA1 GLU 178 H -0.06 0.10 -0.02 -0.55 8.60 8.08 3h1wA1 GLU 178 HA -0.08 0.12 0.45 -0.75 4.29 4.03 3h1wA1 GLU 178 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 3h1wA1 GLU 178 HB3 -0.05 -0.03 0.12 -0.04 1.99 1.99 3h1wA1 GLU 178 HG2 -0.02 0.00 -0.29 -0.04 2.34 2.00 3h1wA1 GLU 178 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3h1wA1 ARG 179 H -0.07 0.10 -0.21 -0.55 8.46 7.73 3h1wA1 ARG 179 HA 0.05 0.04 0.44 -0.75 4.34 4.12 3h1wA1 ARG 179 HB2 -0.03 0.08 0.16 -0.04 1.90 2.08 3h1wA1 ARG 179 HB3 0.09 0.01 -0.03 -0.04 1.80 1.84 3h1wA1 ARG 179 HG2 -0.00 -0.06 -0.05 -0.04 1.67 1.53 3h1wA1 ARG 179 HG3 -0.12 -0.11 0.05 -0.04 1.67 1.45 3h1wA1 ARG 179 HD2 -0.33 0.36 0.17 -0.04 3.22 3.37 3h1wA1 ARG 179 HD3 -0.69 0.01 -0.16 -0.04 3.22 2.34 3h1wA1 LEU 180 H -0.01 0.45 -0.11 -0.55 8.37 8.16 3h1wA1 LEU 180 HA -0.32 0.05 0.58 -0.75 4.35 3.91 3h1wA1 LEU 180 HB2 0.00 0.07 0.08 -0.04 1.64 1.76 3h1wA1 LEU 180 HB3 -0.13 0.09 0.16 -0.04 1.64 1.72 3h1wA1 LEU 180 HG -0.41 -0.02 -0.19 -0.04 1.64 0.98 3h1wA1 LEU 180 HD13 -0.36 -0.01 0.00 -0.04 0.93 0.52 3h1wA1 LEU 180 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.54 3h1wA1 SER 181 H -0.42 0.55 -0.16 -0.55 8.46 7.88 3h1wA1 SER 181 HA -1.67 0.04 0.39 -0.75 4.49 2.49 3h1wA1 SER 181 HB2 -1.02 0.04 0.15 -0.04 3.95 3.08 3h1wA1 SER 181 HB3 -0.38 0.17 0.23 -0.04 3.93 3.92 3h1wA1 GLN 182 H -0.16 0.51 -0.05 -0.55 8.47 8.22 3h1wA1 GLN 182 HA -0.08 0.01 0.44 -0.75 4.36 3.98 3h1wA1 GLN 182 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 3h1wA1 GLN 182 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 3h1wA1 GLN 182 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.30 3h1wA1 GLN 182 HG3 -0.06 0.15 0.08 -0.04 2.39 2.52 3h1wA1 GLN 182 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3h1wA1 GLN 182 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 3h1wA1 LEU 183 H -0.07 0.53 -0.36 -0.55 8.37 7.92 3h1wA1 LEU 183 HA -0.07 -0.09 0.36 -0.75 4.35 3.81 3h1wA1 LEU 183 HB2 -0.04 0.09 0.07 -0.04 1.64 1.72 3h1wA1 LEU 183 HB3 -0.16 0.15 0.19 -0.04 1.64 1.77 3h1wA1 LEU 183 HG -0.10 0.01 -0.30 -0.04 1.64 1.20 3h1wA1 LEU 183 HD13 -0.11 -0.03 -0.25 -0.04 0.93 0.49 3h1wA1 LEU 183 HD23 -0.29 0.01 -0.07 -0.04 0.89 0.50 3h1wA1 PHE 184 H 0.04 0.69 -0.07 -0.55 8.34 8.45 3h1wA1 PHE 184 HA -0.02 0.00 0.37 -0.75 4.62 4.22 3h1wA1 PHE 184 HB2 0.08 0.10 0.08 -0.04 3.15 3.37 3h1wA1 PHE 184 HB3 -0.01 0.09 0.13 -0.04 3.06 3.22 3h1wA1 PHE 184 HD2 0.27 -0.01 -0.13 -0.04 7.28 7.37 3h1wA1 PHE 184 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.26 3h1wA1 PHE 184 HZ -0.02 0.00 -0.12 -0.04 7.32 7.14 3h1wA1 ALA 185 H 0.05 0.61 -0.16 -0.55 8.40 8.35 3h1wA1 ALA 185 HA -0.04 0.01 0.35 -0.75 4.34 3.91 3h1wA1 ALA 185 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3h1wA1 SER 186 H -0.10 0.55 -0.23 -0.55 8.46 8.13 3h1wA1 SER 186 HA -0.11 -0.01 0.35 -0.75 4.49 3.96 3h1wA1 SER 186 HB2 -0.20 0.09 0.16 -0.04 3.95 3.96 3h1wA1 SER 186 HB3 -0.32 -0.14 -0.02 -0.04 3.93 3.41 3h1wA1 LEU 187 H -0.24 0.73 -0.13 -0.55 8.37 8.18 3h1wA1 LEU 187 HA -0.37 -0.04 0.39 -0.75 4.35 3.57 3h1wA1 LEU 187 HB2 -0.25 0.12 0.11 -0.04 1.64 1.58 3h1wA1 LEU 187 HB3 -0.23 -0.00 -0.03 -0.04 1.64 1.33 3h1wA1 LEU 187 HG -0.32 0.08 -0.00 -0.04 1.64 1.35 3h1wA1 LEU 187 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.58 3h1wA1 LEU 187 HD23 -0.79 -0.02 -0.04 -0.04 0.89 -0.00 3h1wA1 LEU 188 H -0.26 0.55 -0.14 -0.55 8.37 7.97 3h1wA1 LEU 188 HA -0.17 -0.06 0.38 -0.75 4.35 3.76 3h1wA1 LEU 188 HB2 -0.23 0.09 0.09 -0.04 1.64 1.55 3h1wA1 LEU 188 HB3 -0.18 -0.07 -0.03 -0.04 1.64 1.31 3h1wA1 LEU 188 HG -0.53 0.06 -0.01 -0.04 1.64 1.12 3h1wA1 LEU 188 HD13 -0.48 0.00 -0.11 -0.04 0.93 0.30 3h1wA1 LEU 188 HD23 -0.23 0.03 -0.18 -0.04 0.89 0.47 3h1wA1 ASN 189 H -0.13 0.43 -0.40 -0.55 8.53 7.89 3h1wA1 ASN 189 HA -0.05 0.12 0.72 -0.75 4.76 4.80 3h1wA1 ASN 189 HB2 -0.05 0.01 0.06 -0.04 2.88 2.86 3h1wA1 ASN 189 HB3 -0.05 -0.00 0.04 -0.04 2.79 2.74 3h1wA1 ASN 189 HD21 0.00 -0.06 0.03 -0.04 7.03 6.97 3h1wA1 ASN 189 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 3h1wA1 MET 190 H -0.10 0.42 -0.35 -0.55 8.47 7.89 3h1wA1 MET 190 HA 0.00 -0.07 0.42 -0.75 4.52 4.12 3h1wA1 MET 190 HB2 -0.04 0.07 0.09 -0.04 2.15 2.24 3h1wA1 MET 190 HB3 0.02 -0.18 -0.13 -0.04 2.03 1.70 3h1wA1 MET 190 HG2 -0.10 -0.10 -0.02 -0.04 2.63 2.36 3h1wA1 MET 190 HG3 -0.23 0.24 0.18 -0.04 2.56 2.71 3h1wA1 MET 190 HE3 -0.08 0.01 0.05 -0.04 2.10 2.04 3h1wA1 GLN 191 H 0.03 0.10 0.24 -0.55 8.47 8.29 3h1wA1 GLN 191 HA 0.02 0.26 0.99 -0.75 4.36 4.87 3h1wA1 GLN 191 HB2 0.02 -0.08 0.10 -0.04 2.15 2.14 3h1wA1 GLN 191 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 3h1wA1 GLN 191 HG2 0.01 0.32 -0.08 -0.04 2.40 2.60 3h1wA1 GLN 191 HG3 0.02 -0.06 0.01 -0.04 2.39 2.31 3h1wA1 GLN 191 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3h1wA1 GLN 191 HE22 0.01 0.15 -0.08 -0.04 7.69 7.72 3h1wA1 GLY 192 H 0.02 0.25 0.17 -0.55 8.43 8.32 3h1wA1 GLY 192 HA2 0.02 0.12 0.37 -0.51 4.01 4.02 3h1wA1 GLY 192 HA3 0.02 0.02 0.33 -0.51 4.01 3.86 3h1wA1 GLU 193 H 0.02 0.17 0.25 -0.55 8.60 8.48 3h1wA1 GLU 193 HA 0.02 0.08 0.44 -0.75 4.29 4.08 3h1wA1 GLU 193 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3h1wA1 GLU 193 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 3h1wA1 GLU 193 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 3h1wA1 GLU 193 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 3h1wA1 GLU 194 H 0.02 0.22 0.05 -0.55 8.60 8.35 3h1wA1 GLU 194 HA 0.03 0.07 0.56 -0.75 4.29 4.20 3h1wA1 GLU 194 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 3h1wA1 GLU 194 HB3 0.04 0.18 0.24 -0.04 1.99 2.41 3h1wA1 GLU 194 HG2 0.15 0.04 -0.20 -0.04 2.34 2.30 3h1wA1 GLU 194 HG3 0.07 -0.02 0.08 -0.04 2.34 2.42 3h1wA1 LYS 195 H 0.04 0.28 -0.61 -0.55 8.42 7.59 3h1wA1 LYS 195 HA 0.06 0.08 0.27 -0.75 4.32 3.98 3h1wA1 LYS 195 HB2 0.03 -0.05 -0.49 -0.04 1.87 1.32 3h1wA1 LYS 195 HB3 0.04 0.11 -0.14 -0.04 1.79 1.76 3h1wA1 LYS 195 HG2 0.06 -0.01 -0.29 -0.04 1.46 1.18 3h1wA1 LYS 195 HG3 0.05 -0.01 -0.08 -0.04 1.46 1.38 3h1wA1 LYS 195 HD2 0.02 0.23 -0.04 -0.04 1.69 1.86 3h1wA1 LYS 195 HD3 0.03 -0.10 -0.05 -0.04 1.68 1.52 3h1wA1 LYS 195 HE2 0.05 -0.02 -0.16 -0.04 2.99 2.81 3h1wA1 LYS 195 HE3 0.03 -0.20 -0.04 -0.04 2.99 2.74 3h1wA1 SER 196 H 0.05 0.43 -0.12 -0.55 8.46 8.27 3h1wA1 SER 196 HA 0.06 0.07 0.32 -0.75 4.49 4.18 3h1wA1 SER 196 HB2 0.03 0.00 0.04 -0.04 3.95 3.98 3h1wA1 SER 196 HB3 0.03 0.02 0.05 -0.04 3.93 4.00 3h1wA1 ARG 197 H 0.05 0.51 -0.22 -0.55 8.46 8.25 3h1wA1 ARG 197 HA 0.05 0.01 0.52 -0.75 4.34 4.16 3h1wA1 ARG 197 HB2 0.03 0.05 0.18 -0.04 1.90 2.12 3h1wA1 ARG 197 HB3 0.05 0.13 0.19 -0.04 1.80 2.13 3h1wA1 ARG 197 HG2 0.05 0.05 -0.11 -0.04 1.67 1.62 3h1wA1 ARG 197 HG3 0.03 -0.06 0.05 -0.04 1.67 1.66 3h1wA1 ARG 197 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 3h1wA1 ARG 197 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3h1wA1 ALA 198 H 0.11 0.44 -0.08 -0.55 8.40 8.32 3h1wA1 ALA 198 HA 0.18 0.04 0.56 -0.75 4.34 4.37 3h1wA1 ALA 198 HB3 0.13 0.03 0.11 -0.04 1.41 1.63 3h1wA1 LEU 199 H 0.16 0.58 -0.11 -0.55 8.37 8.45 3h1wA1 LEU 199 HA 0.11 0.02 0.48 -0.75 4.35 4.20 3h1wA1 LEU 199 HB2 0.08 0.03 0.08 -0.04 1.64 1.80 3h1wA1 LEU 199 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 3h1wA1 LEU 199 HG 0.17 0.09 -0.03 -0.04 1.64 1.83 3h1wA1 LEU 199 HD13 0.07 0.01 -0.19 -0.04 0.93 0.77 3h1wA1 LEU 199 HD23 0.09 0.00 -0.11 -0.04 0.89 0.83 3h1wA1 ALA 200 H 0.08 0.50 -0.22 -0.55 8.40 8.21 3h1wA1 ALA 200 HA 0.03 0.02 0.53 -0.75 4.34 4.17 3h1wA1 ALA 200 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3h1wA1 VAL 201 H 0.10 0.52 -0.15 -0.55 8.24 8.17 3h1wA1 VAL 201 HA 0.06 0.02 0.51 -0.75 4.13 3.96 3h1wA1 VAL 201 HB 0.18 0.13 0.20 -0.04 2.12 2.58 3h1wA1 VAL 201 HG13 0.11 -0.04 -0.10 -0.04 0.97 0.90 3h1wA1 VAL 201 HG23 0.07 0.05 -0.09 -0.04 0.95 0.94 3h1wA1 LEU 202 H 0.12 0.53 -0.08 -0.55 8.37 8.38 3h1wA1 LEU 202 HA 0.07 0.01 0.32 -0.75 4.35 4.00 3h1wA1 LEU 202 HB2 -0.48 -0.01 0.08 -0.04 1.64 1.19 3h1wA1 LEU 202 HB3 -0.19 0.10 0.14 -0.04 1.64 1.66 3h1wA1 LEU 202 HG -0.12 0.00 -0.27 -0.04 1.64 1.21 3h1wA1 LEU 202 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 3h1wA1 LEU 202 HD23 -0.82 0.02 -0.21 -0.04 0.89 -0.15 3h1wA1 LYS 203 H 0.01 0.60 -0.17 -0.55 8.42 8.30 3h1wA1 LYS 203 HA 0.01 0.01 0.36 -0.75 4.32 3.94 3h1wA1 LYS 203 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3h1wA1 LYS 203 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 3h1wA1 LYS 203 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 3h1wA1 LYS 203 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 3h1wA1 LYS 203 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.56 3h1wA1 LYS 203 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3h1wA1 LYS 203 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 3h1wA1 LYS 203 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 3h1wA1 ALA 204 H 0.01 0.48 -0.28 -0.55 8.40 8.06 3h1wA1 ALA 204 HA -0.01 0.00 0.53 -0.75 4.34 4.10 3h1wA1 ALA 204 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 3h1wA1 ALA 205 H -0.01 0.55 -0.11 -0.55 8.40 8.29 3h1wA1 ALA 205 HA -0.17 -0.01 0.50 -0.75 4.34 3.91 3h1wA1 ALA 205 HB3 -0.12 0.06 0.05 -0.04 1.41 1.36 3h1wA1 LEU 206 H -0.00 0.45 -0.21 -0.55 8.37 8.06 3h1wA1 LEU 206 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 3h1wA1 LEU 206 HB2 0.02 0.21 0.11 -0.04 1.64 1.94 3h1wA1 LEU 206 HB3 0.06 -0.06 0.09 -0.04 1.64 1.68 3h1wA1 LEU 206 HG 0.10 0.19 -0.05 -0.04 1.64 1.85 3h1wA1 LEU 206 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 3h1wA1 LEU 206 HD23 0.30 -0.01 -0.02 -0.04 0.89 1.12 3h1wA1 ASN 207 H -0.07 0.37 -0.67 -0.55 8.53 7.62 3h1wA1 ASN 207 HA -0.04 0.10 0.77 -0.75 4.76 4.85 3h1wA1 ASN 207 HB2 -0.04 0.20 0.13 -0.04 2.88 3.12 3h1wA1 ASN 207 HB3 -0.03 -0.11 0.10 -0.04 2.79 2.71 3h1wA1 ASN 207 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 3h1wA1 ASN 207 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.72 3h1wA1 SER 208 H -0.17 0.42 -0.06 -0.55 8.46 8.10 3h1wA1 SER 208 HA -0.10 0.14 0.86 -0.75 4.49 4.63 3h1wA1 SER 208 HB2 -0.12 -0.08 0.14 -0.04 3.95 3.86 3h1wA1 SER 208 HB3 -0.09 -0.03 -0.05 -0.04 3.93 3.72 3h1wA1 GLN 209 H -0.30 0.31 0.02 -0.55 8.47 7.95 3h1wA1 GLN 209 HA -0.40 0.11 0.93 -0.75 4.36 4.25 3h1wA1 GLN 209 HB2 -1.34 0.02 0.00 -0.04 2.15 0.79 3h1wA1 GLN 209 HB3 -1.96 -0.03 0.01 -0.04 2.02 -0.00 3h1wA1 GLN 209 HG2 -0.78 0.04 -0.11 -0.04 2.40 1.51 3h1wA1 GLN 209 HG3 -2.18 -0.03 -0.05 -0.04 2.39 0.09 3h1wA1 GLN 209 HE21 -0.19 -0.05 0.01 -0.04 6.97 6.70 3h1wA1 GLN 209 HE22 -0.31 -0.03 -0.08 -0.04 7.69 7.24 3h1wA1 GLN 210 H -0.14 0.17 0.12 -0.55 8.47 8.09 3h1wA1 GLN 210 HA 0.02 0.22 0.93 -0.75 4.36 4.77 3h1wA1 GLN 210 HB2 0.01 -0.02 0.00 -0.04 2.15 2.10 3h1wA1 GLN 210 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 3h1wA1 GLN 210 HG2 -0.05 0.02 -0.21 -0.04 2.40 2.12 3h1wA1 GLN 210 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.22 3h1wA1 GLN 210 HE21 -0.05 0.15 -0.25 -0.04 6.97 6.78 3h1wA1 GLN 210 HE22 -0.06 -0.03 -0.31 -0.04 7.69 7.25 3h1wA1 GLY 211 H 0.10 0.12 0.11 -0.55 8.43 8.22 3h1wA1 GLY 211 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 3h1wA1 GLY 211 HA3 0.12 0.13 0.42 -0.51 4.01 4.18 3h1wA1 GLU 212 H 0.09 0.16 0.18 -0.55 8.60 8.48 3h1wA1 GLU 212 HA 0.02 -0.14 0.50 -0.75 4.29 3.91 3h1wA1 GLU 212 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 3h1wA1 GLU 212 HB3 -0.03 0.09 0.04 -0.04 1.99 2.05 3h1wA1 GLU 212 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 3h1wA1 GLU 212 HG3 0.01 0.08 -0.01 -0.04 2.34 2.37 3h1wA1 PRO 213 HA -0.12 -0.05 0.34 -0.51 4.44 4.10 3h1wA1 PRO 213 HB2 -0.30 -0.02 -0.01 -0.04 2.28 1.91 3h1wA1 PRO 213 HB3 -0.19 0.06 0.11 -0.04 2.02 1.96 3h1wA1 PRO 213 HG2 -0.86 0.02 -0.14 -0.04 2.03 1.01 3h1wA1 PRO 213 HG3 -0.34 0.19 0.03 -0.04 2.03 1.87 3h1wA1 PRO 213 HD2 -0.80 0.11 0.16 -0.04 3.68 3.11 3h1wA1 PRO 213 HD3 -0.20 0.14 0.32 -0.04 3.65 3.87 3h1wA1 TRP 214 H -0.35 0.30 -0.17 -0.55 7.97 7.21 3h1wA1 TRP 214 HA -0.02 0.05 0.30 -0.75 4.62 4.20 3h1wA1 TRP 214 HB2 -0.00 0.15 -0.20 -0.04 3.23 3.14 3h1wA1 TRP 214 HB3 -0.01 0.05 -0.09 -0.04 3.23 3.14 3h1wA1 TRP 214 HD1 0.01 0.17 -0.48 -0.04 7.22 6.87 3h1wA1 TRP 214 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 3h1wA1 TRP 214 HE3 -0.03 -0.03 -0.12 -0.04 7.59 7.38 3h1wA1 TRP 214 HZ2 0.04 0.04 0.04 -0.04 7.44 7.52 3h1wA1 TRP 214 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.96 3h1wA1 TRP 214 HH2 0.04 0.11 -0.00 -0.04 7.19 7.30 3h1wA1 GLN 215 H 0.15 0.45 -0.20 -0.55 8.47 8.33 3h1wA1 GLN 215 HA 0.09 0.11 0.43 -0.75 4.36 4.24 3h1wA1 GLN 215 HB2 0.09 -0.00 -0.05 -0.04 2.15 2.14 3h1wA1 GLN 215 HB3 0.05 -0.09 -0.15 -0.04 2.02 1.79 3h1wA1 GLN 215 HG2 0.04 -0.01 -0.09 -0.04 2.40 2.29 3h1wA1 GLN 215 HG3 0.03 0.01 -0.29 -0.04 2.39 2.11 3h1wA1 GLN 215 HE21 0.04 0.04 -0.02 -0.04 6.97 6.98 3h1wA1 GLN 215 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.62 3h1wA1 THR 216 H -0.01 0.07 -0.28 -0.55 8.28 7.51 3h1wA1 THR 216 HA -0.01 0.03 0.43 -0.75 4.39 4.10 3h1wA1 THR 216 HB -0.08 0.16 0.11 -0.04 4.32 4.48 3h1wA1 THR 216 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.97 3h1wA1 ILE 217 H -0.04 0.49 -0.16 -0.55 8.25 7.99 3h1wA1 ILE 217 HA -0.03 0.01 0.39 -0.75 4.18 3.79 3h1wA1 ILE 217 HB 0.05 0.13 0.10 -0.04 1.89 2.13 3h1wA1 ILE 217 HG12 -0.13 0.05 0.00 -0.04 1.49 1.37 3h1wA1 ILE 217 HG13 -0.18 0.09 -0.04 -0.04 1.21 1.04 3h1wA1 ILE 217 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3h1wA1 ILE 217 HD13 -0.26 -0.02 -0.12 -0.04 0.88 0.43 3h1wA1 ARG 218 H 0.06 0.55 -0.13 -0.55 8.46 8.39 3h1wA1 ARG 218 HA 0.04 0.01 0.43 -0.75 4.34 4.07 3h1wA1 ARG 218 HB2 0.06 0.08 0.20 -0.04 1.90 2.21 3h1wA1 ARG 218 HB3 0.04 -0.05 -0.01 -0.04 1.80 1.74 3h1wA1 ARG 218 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 3h1wA1 ARG 218 HG3 0.10 0.13 0.06 -0.04 1.67 1.92 3h1wA1 ARG 218 HD2 0.04 -0.07 0.01 -0.04 3.22 3.15 3h1wA1 ARG 218 HD3 0.04 0.13 0.03 -0.04 3.22 3.38 3h1wA1 VAL 219 H 0.04 0.54 -0.13 -0.55 8.24 8.14 3h1wA1 VAL 219 HA 0.08 -0.01 0.39 -0.75 4.13 3.84 3h1wA1 VAL 219 HB 0.03 0.09 0.18 -0.04 2.12 2.38 3h1wA1 VAL 219 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 3h1wA1 VAL 219 HG23 0.04 0.00 -0.00 -0.04 0.95 0.95 3h1wA1 ILE 220 H 0.05 0.64 -0.10 -0.55 8.25 8.29 3h1wA1 ILE 220 HA 0.19 0.02 0.34 -0.75 4.18 3.98 3h1wA1 ILE 220 HB 0.03 0.12 0.10 -0.04 1.89 2.09 3h1wA1 ILE 220 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 3h1wA1 ILE 220 HG13 0.01 0.10 0.01 -0.04 1.21 1.29 3h1wA1 ILE 220 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.79 3h1wA1 ILE 220 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.59 3h1wA1 SER 221 H 0.07 0.65 -0.23 -0.55 8.46 8.40 3h1wA1 SER 221 HA 0.08 -0.01 0.10 -0.75 4.49 3.91 3h1wA1 SER 221 HB2 0.02 -0.08 0.05 -0.04 3.95 3.90 3h1wA1 SER 221 HB3 0.03 0.10 0.07 -0.04 3.93 4.08 3h1wA1 GLU 222 H 0.07 0.44 -0.45 -0.55 8.60 8.11 3h1wA1 GLU 222 HA -0.09 0.01 0.47 -0.75 4.29 3.93 3h1wA1 TYR 223 H 0.19 0.36 -0.17 -0.55 8.29 8.12 3h1wA1 TYR 223 HA -0.17 0.13 0.87 -0.75 4.56 4.63 3h1wA1 TYR 223 HB2 -0.15 0.09 0.09 -0.04 3.06 3.05 3h1wA1 TYR 223 HB3 -0.53 -0.05 0.05 -0.04 2.98 2.41 3h1wA1 TYR 223 HD2 -0.05 0.06 0.06 -0.04 7.15 7.18 3h1wA1 TYR 223 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 3h1wA1 TYR 224 H 0.17 0.48 -0.04 -0.55 8.29 8.34 3h1wA1 TYR 224 HA 0.04 0.16 0.78 -0.75 4.56 4.78 3h1wA1 TYR 224 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 3h1wA1 TYR 224 HB3 0.01 -0.19 0.05 -0.04 2.98 2.80 3h1wA1 TYR 224 HD2 0.03 0.01 -0.14 -0.04 7.15 7.00 3h1wA1 TYR 224 HE2 -0.04 0.03 -0.22 -0.04 6.85 6.58 3h1wA1 PRO 225 HA 0.04 0.10 0.39 -0.51 4.44 4.46 3h1wA1 PRO 225 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 3h1wA1 PRO 225 HB3 -0.00 0.21 0.11 -0.04 2.02 2.29 3h1wA1 PRO 225 HG2 0.01 -0.08 -0.04 -0.04 2.03 1.89 3h1wA1 PRO 225 HG3 -0.02 0.05 -0.02 -0.04 2.03 1.99 3h1wA1 PRO 225 HD2 -0.01 0.11 -0.16 -0.04 3.68 3.58 3h1wA1 PRO 225 HD3 -0.03 0.25 -0.41 -0.04 3.65 3.42 3h1wA1 ASP 226 H 0.07 0.10 -0.45 -0.55 8.40 7.57 3h1wA1 ASP 226 HA 0.05 0.23 0.83 -0.75 4.63 4.98 3h1wA1 ASP 226 HB2 0.05 0.00 0.03 -0.04 2.71 2.75 3h1wA1 ASP 226 HB3 0.04 -0.04 0.12 -0.04 2.70 2.79 3h1wA1 ASP 227 H 0.07 0.45 -0.26 -0.55 8.40 8.12 3h1wA1 ASP 227 HA 0.04 0.22 0.95 -0.75 4.63 5.09 3h1wA1 ASP 227 HB2 0.14 0.04 -0.09 -0.04 2.71 2.77 3h1wA1 ASP 227 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 3h1wA1 SER 228 H 0.01 0.26 0.17 -0.55 8.46 8.35 3h1wA1 SER 228 HA 0.16 0.12 0.39 -0.75 4.49 4.40 3h1wA1 SER 228 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 3h1wA1 SER 228 HB3 -0.04 0.01 -0.05 -0.04 3.93 3.82 3h1wA1 GLY 229 H -0.05 -0.01 -0.29 -0.55 8.43 7.53 3h1wA1 GLY 229 HA2 -0.06 0.15 0.48 -0.51 4.01 4.06 3h1wA1 GLY 229 HA3 -0.12 -0.07 0.27 -0.51 4.01 3.58 3h1wA1 LEU 230 H 0.02 0.49 -0.49 -0.55 8.37 7.85 3h1wA1 LEU 230 HA -0.06 0.08 0.44 -0.75 4.35 4.06 3h1wA1 LEU 230 HB2 -0.10 0.04 0.03 -0.04 1.64 1.56 3h1wA1 LEU 230 HB3 -0.14 -0.02 0.01 -0.04 1.64 1.45 3h1wA1 LEU 230 HG 0.02 -0.01 0.06 -0.04 1.64 1.66 3h1wA1 LEU 230 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3h1wA1 LEU 230 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 3h1wA1 PHE 231 H 0.18 0.36 -0.31 -0.55 8.34 8.02 3h1wA1 PHE 231 HA -0.02 0.12 0.54 -0.75 4.62 4.51 3h1wA1 PHE 231 HB2 -0.05 0.17 0.05 -0.04 3.15 3.27 3h1wA1 PHE 231 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.92 3h1wA1 PHE 231 HD2 0.00 0.06 0.01 -0.04 7.28 7.31 3h1wA1 PHE 231 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 3h1wA1 PHE 231 HZ 0.06 0.18 -0.09 -0.04 7.32 7.42 3h1wA1 SER 232 H 0.01 0.41 -0.55 -0.55 8.46 7.79 3h1wA1 SER 232 HA 0.07 -0.01 0.08 -0.75 4.49 3.88 3h1wA1 SER 232 HB2 -0.01 -0.06 -0.07 -0.04 3.95 3.77 3h1wA1 SER 232 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.87 3h1wA1 PRO 233 HA -0.09 0.15 0.43 -0.51 4.44 4.42 3h1wA1 PRO 233 HB2 -0.22 0.04 -0.13 -0.04 2.28 1.93 3h1wA1 PRO 233 HB3 -0.14 -0.04 0.04 -0.04 2.02 1.84 3h1wA1 PRO 233 HG2 -0.10 0.04 -0.11 -0.04 2.03 1.81 3h1wA1 PRO 233 HG3 -0.09 0.01 -0.12 -0.04 2.03 1.79 3h1wA1 PRO 233 HD2 -0.11 0.32 -0.35 -0.04 3.68 3.50 3h1wA1 PRO 233 HD3 -0.07 0.14 -0.09 -0.04 3.65 3.59 3h1wA1 LEU 234 H -0.09 0.41 -0.47 -0.55 8.37 7.67 3h1wA1 LEU 234 HA -0.18 0.08 0.59 -0.75 4.35 4.08 3h1wA1 LEU 234 HB2 0.03 0.12 -0.04 -0.04 1.64 1.72 3h1wA1 LEU 234 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.44 3h1wA1 LEU 234 HG -0.21 0.01 -0.07 -0.04 1.64 1.32 3h1wA1 LEU 234 HD13 0.12 0.01 -0.06 -0.04 0.93 0.96 3h1wA1 LEU 234 HD23 -0.94 0.00 -0.13 -0.04 0.89 -0.22 3h1wA1 LEU 235 H 0.03 0.29 -0.21 -0.55 8.37 7.93 3h1wA1 LEU 235 HA 0.10 0.11 0.79 -0.75 4.35 4.59 3h1wA1 LEU 235 HB2 0.21 0.07 -0.02 -0.04 1.64 1.85 3h1wA1 LEU 235 HB3 0.33 -0.08 -0.01 -0.04 1.64 1.84 3h1wA1 LEU 235 HG 0.11 0.12 -0.15 -0.04 1.64 1.68 3h1wA1 LEU 235 HD13 0.24 -0.02 -0.14 -0.04 0.93 0.97 3h1wA1 LEU 235 HD23 -0.02 -0.00 -0.25 -0.04 0.89 0.58 3h1wA1 LEU 236 H -0.01 0.56 0.09 -0.55 8.37 8.46 3h1wA1 LEU 236 HA -0.08 0.18 0.79 -0.75 4.35 4.49 3h1wA1 LEU 236 HB2 -0.09 -0.04 -0.19 -0.04 1.64 1.28 3h1wA1 LEU 236 HB3 -0.14 0.04 -0.23 -0.04 1.64 1.27 3h1wA1 LEU 236 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 3h1wA1 LEU 236 HD13 -0.13 -0.01 -0.30 -0.04 0.93 0.44 3h1wA1 LEU 236 HD23 -0.60 -0.01 -0.37 -0.04 0.89 -0.13 3h1wA1 ASN 237 H -0.05 0.67 0.04 -0.55 8.53 8.65 3h1wA1 ASN 237 HA -0.02 -0.03 0.43 -0.75 4.76 4.38 3h1wA1 ASN 237 HB2 -0.02 0.24 0.16 -0.04 2.88 3.22 3h1wA1 ASN 237 HB3 -0.01 -0.04 -0.05 -0.04 2.79 2.65 3h1wA1 ASN 237 HD21 -0.00 0.21 -0.12 -0.04 7.03 7.07 3h1wA1 ASN 237 HD22 -0.02 0.44 0.09 -0.04 7.74 8.21 3h1wA1 VAL 238 H -0.04 0.13 0.26 -0.55 8.24 8.04 3h1wA1 VAL 238 HA -0.04 0.24 0.99 -0.75 4.13 4.56 3h1wA1 VAL 238 HB -0.06 -0.07 0.18 -0.04 2.12 2.13 3h1wA1 VAL 238 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.75 3h1wA1 VAL 238 HG23 -0.09 0.05 0.05 -0.04 0.95 0.92 3h1wA1 VAL 239 H -0.02 0.86 0.36 -0.55 8.24 8.89 3h1wA1 VAL 239 HA 0.01 0.13 0.90 -0.75 4.13 4.41 3h1wA1 VAL 239 HB 0.04 -0.01 -0.13 -0.04 2.12 1.97 3h1wA1 VAL 239 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 3h1wA1 VAL 239 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 3h1wA1 LYS 240 H 0.01 0.21 0.06 -0.55 8.42 8.15 3h1wA1 LYS 240 HA 0.00 0.31 0.89 -0.75 4.32 4.77 3h1wA1 LYS 240 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 3h1wA1 LYS 240 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3h1wA1 LYS 240 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 3h1wA1 LYS 240 HG3 -0.00 -0.04 -0.08 -0.04 1.46 1.29 3h1wA1 LYS 240 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 3h1wA1 LYS 240 HD3 0.01 0.03 -0.31 -0.04 1.68 1.37 3h1wA1 LYS 240 HE2 -0.00 -0.03 -0.12 -0.04 2.99 2.80 3h1wA1 LYS 240 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 3h1wA1 LEU 241 H 0.09 0.69 0.13 -0.55 8.37 8.73 3h1wA1 LEU 241 HA 0.03 0.03 0.66 -0.75 4.35 4.31 3h1wA1 LEU 241 HB2 0.16 0.09 0.15 -0.04 1.64 2.00 3h1wA1 LEU 241 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 3h1wA1 LEU 241 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 3h1wA1 LEU 241 HD13 0.06 0.01 -0.20 -0.04 0.93 0.76 3h1wA1 LEU 241 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 3h1wA1 ASN 242 H 0.01 0.11 0.14 -0.55 8.53 8.24 3h1wA1 ASN 242 HA 0.00 0.09 0.67 -0.75 4.76 4.77 3h1wA1 ASN 242 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 3h1wA1 ASN 242 HB3 0.00 0.08 0.05 -0.04 2.79 2.88 3h1wA1 ASN 242 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 3h1wA1 ASN 242 HD22 0.02 -0.00 0.04 -0.04 7.74 7.75 3h1wA1 PRO 243 HA -0.15 0.11 0.06 -0.51 4.44 3.95 3h1wA1 PRO 243 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.17 3h1wA1 PRO 243 HB3 -0.02 0.24 -0.09 -0.04 2.02 2.11 3h1wA1 PRO 243 HG2 0.01 0.01 0.01 -0.04 2.03 2.01 3h1wA1 PRO 243 HG3 -0.00 -0.04 -0.28 -0.04 2.03 1.66 3h1wA1 PRO 243 HD2 -0.00 0.06 0.12 -0.04 3.68 3.82 3h1wA1 PRO 243 HD3 0.00 0.09 0.06 -0.04 3.65 3.77 3h1wA1 GLY 244 H -0.57 0.69 0.26 -0.55 8.43 8.26 3h1wA1 GLY 244 HA2 -0.36 -0.03 0.32 -0.51 4.01 3.42 3h1wA1 GLY 244 HA3 -0.01 0.09 0.62 -0.51 4.01 4.20 3h1wA1 GLU 245 H -0.19 0.48 -0.20 -0.55 8.60 8.15 3h1wA1 GLU 245 HA 0.11 0.15 0.82 -0.75 4.29 4.62 3h1wA1 GLU 245 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 3h1wA1 GLU 245 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 3h1wA1 GLU 245 HG2 0.05 0.04 -0.01 -0.04 2.34 2.38 3h1wA1 GLU 245 HG3 0.00 0.07 -0.15 -0.04 2.34 2.23 3h1wA1 ALA 246 H 0.16 0.25 0.27 -0.55 8.40 8.53 3h1wA1 ALA 246 HA -0.06 0.27 1.06 -0.75 4.34 4.86 3h1wA1 ALA 246 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.37 3h1wA1 MET 247 H -0.00 0.60 0.39 -0.55 8.47 8.90 3h1wA1 MET 247 HA 0.12 0.15 0.90 -0.75 4.52 4.93 3h1wA1 MET 247 HB2 0.05 -0.08 0.04 -0.04 2.15 2.12 3h1wA1 MET 247 HB3 0.07 0.09 -0.04 -0.04 2.03 2.10 3h1wA1 MET 247 HG2 0.08 0.18 -0.18 -0.04 2.63 2.67 3h1wA1 MET 247 HG3 0.06 -0.11 -0.37 -0.04 2.56 2.10 3h1wA1 MET 247 HE3 0.13 -0.01 -0.18 -0.04 2.10 2.00 3h1wA1 PHE 248 H 0.19 0.29 0.17 -0.55 8.34 8.43 3h1wA1 PHE 248 HA -0.11 0.22 1.03 -0.75 4.62 5.01 3h1wA1 PHE 248 HB2 -0.08 -0.00 0.03 -0.04 3.15 3.06 3h1wA1 PHE 248 HB3 -0.18 0.02 0.17 -0.04 3.06 3.03 3h1wA1 PHE 248 HD2 -0.84 0.01 -0.12 -0.04 7.28 6.29 3h1wA1 PHE 248 HE2 -0.44 -0.05 -0.11 -0.04 7.38 6.75 3h1wA1 PHE 248 HZ -0.16 -0.03 -0.08 -0.04 7.32 7.01 3h1wA1 LEU 249 H -0.53 0.71 0.31 -0.55 8.37 8.30 3h1wA1 LEU 249 HA -0.23 0.06 0.47 -0.75 4.35 3.89 3h1wA1 LEU 249 HB2 -0.36 -0.04 0.14 -0.04 1.64 1.34 3h1wA1 LEU 249 HB3 -0.62 0.08 -0.01 -0.04 1.64 1.05 3h1wA1 LEU 249 HG -0.18 0.03 -0.08 -0.04 1.64 1.36 3h1wA1 LEU 249 HD13 -0.33 -0.01 -0.12 -0.04 0.93 0.42 3h1wA1 LEU 249 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.56 3h1wA1 PHE 250 H 0.10 0.15 0.23 -0.55 8.34 8.27 3h1wA1 PHE 250 HA -0.09 -0.01 0.43 -0.75 4.62 4.20 3h1wA1 PHE 250 HB2 -0.03 0.02 0.13 -0.04 3.15 3.23 3h1wA1 PHE 250 HB3 -0.01 0.01 0.10 -0.04 3.06 3.11 3h1wA1 PHE 250 HD2 0.11 -0.02 0.10 -0.04 7.28 7.42 3h1wA1 PHE 250 HE2 0.18 0.02 0.05 -0.04 7.38 7.59 3h1wA1 PHE 250 HZ 0.14 -0.01 0.03 -0.04 7.32 7.44 3h1wA1 ALA 251 H -0.02 0.00 0.14 -0.55 8.40 7.98 3h1wA1 ALA 251 HA -0.05 0.19 0.52 -0.75 4.34 4.25 3h1wA1 ALA 251 HB3 -0.68 -0.04 0.01 -0.04 1.41 0.66 3h1wA1 GLU 252 H -0.02 0.79 0.30 -0.55 8.60 9.13 3h1wA1 GLU 252 HA -0.06 0.25 0.40 -0.75 4.29 4.12 3h1wA1 GLU 252 HB2 -0.06 0.11 -0.20 -0.04 2.09 1.90 3h1wA1 GLU 252 HB3 -0.08 -0.13 0.02 -0.04 1.99 1.76 3h1wA1 GLU 252 HG2 -0.03 0.07 0.05 -0.04 2.34 2.40 3h1wA1 GLU 252 HG3 -0.07 -0.12 -0.18 -0.04 2.34 1.92 3h1wA1 THR 253 H -0.04 0.14 -0.13 -0.55 8.28 7.70 3h1wA1 THR 253 HA -0.16 0.15 0.94 -0.75 4.39 4.56 3h1wA1 THR 253 HB 0.03 0.14 0.01 -0.04 4.32 4.46 3h1wA1 THR 253 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 3h1wA1 PRO 254 HA -0.26 0.34 0.47 -0.51 4.44 4.48 3h1wA1 PRO 254 HB2 -0.36 -0.04 -0.11 -0.04 2.28 1.73 3h1wA1 PRO 254 HB3 -0.16 0.03 -0.09 -0.04 2.02 1.76 3h1wA1 PRO 254 HG2 -0.80 0.01 -0.06 -0.04 2.03 1.14 3h1wA1 PRO 254 HG3 -0.32 0.04 -0.09 -0.04 2.03 1.62 3h1wA1 PRO 254 HD2 -0.67 0.01 0.17 -0.04 3.68 3.15 3h1wA1 PRO 254 HD3 -0.37 0.20 0.19 -0.04 3.65 3.64 3h1wA1 HIS 255 H -0.53 0.50 0.40 -0.55 8.41 8.22 3h1wA1 HIS 255 HA -0.15 0.13 0.44 -0.75 4.63 4.30 3h1wA1 HIS 255 HB2 -0.09 0.06 0.16 -0.04 3.26 3.35 3h1wA1 HIS 255 HB3 -0.11 0.01 -0.02 -0.04 3.20 3.03 3h1wA1 HIS 255 HD2 -0.44 -0.05 -0.21 -0.04 6.97 6.23 3h1wA1 HIS 255 HE1 -0.73 -0.12 -0.16 -0.04 7.75 6.70 3h1wA1 ALA 256 H -0.04 0.52 0.33 -0.55 8.40 8.66 3h1wA1 ALA 256 HA -0.35 0.20 0.51 -0.75 4.34 3.95 3h1wA1 ALA 256 HB3 -0.19 0.03 -0.15 -0.04 1.41 1.05 3h1wA1 TYR 257 H -0.25 0.23 0.06 -0.55 8.29 7.78 3h1wA1 TYR 257 HA -0.19 0.16 0.98 -0.75 4.56 4.76 3h1wA1 TYR 257 HB2 -0.10 -0.02 0.09 -0.04 3.06 2.99 3h1wA1 TYR 257 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.91 3h1wA1 TYR 257 HD2 0.10 0.05 -0.19 -0.04 7.15 7.07 3h1wA1 TYR 257 HE2 0.09 0.01 -0.15 -0.04 6.85 6.76 3h1wA1 LEU 258 H -0.29 0.73 0.36 -0.55 8.37 8.62 3h1wA1 LEU 258 HA -0.13 0.06 0.83 -0.75 4.35 4.35 3h1wA1 LEU 258 HB2 -0.15 0.01 -0.15 -0.04 1.64 1.30 3h1wA1 LEU 258 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.42 3h1wA1 LEU 258 HG -0.11 -0.04 -0.33 -0.04 1.64 1.12 3h1wA1 LEU 258 HD13 -0.08 -0.00 -0.23 -0.04 0.93 0.57 3h1wA1 LEU 258 HD23 -0.11 0.02 -0.27 -0.04 0.89 0.48 3h1wA1 GLN 259 H -0.42 0.35 0.23 -0.55 8.47 8.08 3h1wA1 GLN 259 HA -0.10 0.36 0.48 -0.75 4.36 4.35 3h1wA1 GLN 259 HB2 -0.08 0.17 -0.16 -0.04 2.15 2.04 3h1wA1 GLN 259 HB3 -0.11 -0.15 -0.06 -0.04 2.02 1.67 3h1wA1 GLN 259 HG2 -0.02 -0.01 -0.14 -0.04 2.40 2.18 3h1wA1 GLN 259 HG3 -0.02 0.11 0.11 -0.04 2.39 2.56 3h1wA1 GLN 259 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 3h1wA1 GLN 259 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 3h1wA1 GLY 260 H 0.02 0.47 0.23 -0.55 8.43 8.60 3h1wA1 GLY 260 HA2 0.09 -0.00 0.31 -0.51 4.01 3.89 3h1wA1 GLY 260 HA3 0.16 0.31 0.87 -0.51 4.01 4.84 3h1wA1 VAL 261 H 0.19 0.20 0.17 -0.55 8.24 8.25 3h1wA1 VAL 261 HA 0.16 0.43 1.14 -0.75 4.13 5.10 3h1wA1 VAL 261 HB 0.06 -0.10 0.10 -0.04 2.12 2.15 3h1wA1 VAL 261 HG13 0.09 0.03 -0.10 -0.04 0.97 0.95 3h1wA1 VAL 261 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 3h1wA1 ALA 262 H -0.04 0.59 0.39 -0.55 8.40 8.79 3h1wA1 ALA 262 HA -0.23 0.04 1.00 -0.75 4.34 4.40 3h1wA1 ALA 262 HB3 -0.99 0.01 -0.17 -0.04 1.41 0.22 3h1wA1 LEU 263 H -0.01 0.64 0.34 -0.55 8.37 8.80 3h1wA1 LEU 263 HA -0.18 0.30 1.09 -0.75 4.35 4.81 3h1wA1 LEU 263 HB2 0.06 -0.04 0.12 -0.04 1.64 1.74 3h1wA1 LEU 263 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 3h1wA1 LEU 263 HG 0.11 -0.04 -0.03 -0.04 1.64 1.63 3h1wA1 LEU 263 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 3h1wA1 LEU 263 HD23 -0.82 0.00 -0.05 -0.04 0.89 -0.02 3h1wA1 GLU 264 H -0.13 0.62 0.33 -0.55 8.60 8.88 3h1wA1 GLU 264 HA -0.19 0.37 1.04 -0.75 4.29 4.77 3h1wA1 GLU 264 HB2 -0.08 -0.05 -0.16 -0.04 2.09 1.76 3h1wA1 GLU 264 HB3 -0.05 -0.08 -0.01 -0.04 1.99 1.81 3h1wA1 GLU 264 HG2 -0.08 0.06 -0.19 -0.04 2.34 2.09 3h1wA1 GLU 264 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.25 3h1wA1 VAL 265 H -0.27 0.61 0.33 -0.55 8.24 8.36 3h1wA1 VAL 265 HA -0.30 0.26 1.09 -0.75 4.13 4.42 3h1wA1 VAL 265 HB -0.60 -0.07 0.07 -0.04 2.12 1.48 3h1wA1 VAL 265 HG13 -1.14 0.01 -0.08 -0.04 0.97 -0.28 3h1wA1 VAL 265 HG23 -0.55 0.00 -0.17 -0.04 0.95 0.19 3h1wA1 MET 266 H -0.40 0.57 0.32 -0.55 8.47 8.42 3h1wA1 MET 266 HA -0.15 0.22 0.72 -0.75 4.52 4.56 3h1wA1 MET 266 HB2 -0.12 -0.01 0.06 -0.04 2.15 2.03 3h1wA1 MET 266 HB3 -0.13 -0.01 -0.22 -0.04 2.03 1.63 3h1wA1 MET 266 HG2 -0.18 -0.02 -0.21 -0.04 2.63 2.18 3h1wA1 MET 266 HG3 -0.17 0.17 -0.25 -0.04 2.56 2.27 3h1wA1 MET 266 HE3 -0.09 0.02 -0.21 -0.04 2.10 1.77 3h1wA1 ALA 267 H -0.01 0.18 0.07 -0.55 8.40 8.09 3h1wA1 ALA 267 HA 0.01 0.23 0.64 -0.75 4.34 4.46 3h1wA1 ALA 267 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3h1wA1 ASN 268 H -0.06 0.17 -0.01 -0.55 8.53 8.09 3h1wA1 ASN 268 HA -0.01 0.06 0.37 -0.75 4.76 4.43 3h1wA1 ASN 268 HB2 -0.08 0.03 0.04 -0.04 2.88 2.82 3h1wA1 ASN 268 HB3 -0.16 -0.04 -0.04 -0.04 2.79 2.51 3h1wA1 ASN 268 HD21 -0.07 -0.06 -0.22 -0.04 7.03 6.64 3h1wA1 ASN 268 HD22 0.02 -0.07 -0.08 -0.04 7.74 7.56 3h1wA1 SER 269 H -0.03 0.08 -0.16 -0.55 8.46 7.81 3h1wA1 SER 269 HA 0.07 0.18 0.75 -0.75 4.49 4.73 3h1wA1 SER 269 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.83 3h1wA1 SER 269 HB3 0.05 0.14 -0.16 -0.04 3.93 3.92 3h1wA1 ASP 270 H 0.04 0.23 0.09 -0.55 8.40 8.21 3h1wA1 ASP 270 HA -0.07 0.16 0.73 -0.75 4.63 4.69 3h1wA1 ASP 270 HB2 -0.02 0.02 -0.19 -0.04 2.71 2.47 3h1wA1 ASP 270 HB3 0.01 0.02 -0.16 -0.04 2.70 2.54 3h1wA1 ASN 271 H -0.04 0.22 0.21 -0.55 8.53 8.37 3h1wA1 ASN 271 HA -0.05 0.37 1.09 -0.75 4.76 5.41 3h1wA1 ASN 271 HB2 0.05 0.00 0.23 -0.04 2.88 3.12 3h1wA1 ASN 271 HB3 -0.21 0.01 0.13 -0.04 2.79 2.68 3h1wA1 ASN 271 HD21 0.08 0.41 0.13 -0.04 7.03 7.61 3h1wA1 ASN 271 HD22 0.12 -0.03 0.09 -0.04 7.74 7.88 3h1wA1 VAL 272 H -0.15 0.71 0.27 -0.55 8.24 8.52 3h1wA1 VAL 272 HA 0.01 0.26 1.05 -0.75 4.13 4.69 3h1wA1 VAL 272 HB -0.03 0.03 0.05 -0.04 2.12 2.13 3h1wA1 VAL 272 HG13 -0.10 -0.03 -0.25 -0.04 0.97 0.55 3h1wA1 VAL 272 HG23 0.11 -0.02 -0.31 -0.04 0.95 0.68 3h1wA1 LEU 273 H -0.13 0.73 0.33 -0.55 8.37 8.76 3h1wA1 LEU 273 HA -0.10 0.13 0.87 -0.75 4.35 4.50 3h1wA1 LEU 273 HB2 -0.07 -0.00 0.05 -0.04 1.64 1.58 3h1wA1 LEU 273 HB3 -0.04 0.00 0.00 -0.04 1.64 1.56 3h1wA1 LEU 273 HG -0.14 0.01 -0.18 -0.04 1.64 1.29 3h1wA1 LEU 273 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 3h1wA1 LEU 273 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.73 3h1wA1 ARG 274 H -0.09 0.11 0.10 -0.55 8.46 8.02 3h1wA1 ARG 274 HA -0.15 0.35 0.77 -0.75 4.34 4.55 3h1wA1 ARG 274 HB2 -0.09 -0.01 0.03 -0.04 1.90 1.78 3h1wA1 ARG 274 HB3 -0.12 -0.07 -0.02 -0.04 1.80 1.55 3h1wA1 ARG 274 HG2 -0.13 0.08 -0.09 -0.04 1.67 1.49 3h1wA1 ARG 274 HG3 -0.09 -0.01 -0.15 -0.04 1.67 1.38 3h1wA1 ARG 274 HD2 -0.06 -0.05 -0.09 -0.04 3.22 2.97 3h1wA1 ARG 274 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.06 3h1wA1 ALA 275 H -0.15 0.59 0.20 -0.55 8.40 8.49 3h1wA1 ALA 275 HA -0.09 0.14 0.72 -0.75 4.34 4.35 3h1wA1 ALA 275 HB3 0.07 -0.00 -0.22 -0.04 1.41 1.22 3h1wA1 GLY 276 H -0.15 0.16 0.04 -0.55 8.43 7.92 3h1wA1 GLY 276 HA2 -0.15 0.02 0.25 -0.51 4.01 3.62 3h1wA1 GLY 276 HA3 -0.17 0.19 0.79 -0.51 4.01 4.31 3h1wA1 LEU 277 H -0.22 0.01 0.11 -0.55 8.37 7.72 3h1wA1 LEU 277 HA -0.69 0.04 0.25 -0.75 4.35 3.19 3h1wA1 LEU 277 HB2 -0.45 0.01 0.08 -0.04 1.64 1.24 3h1wA1 LEU 277 HB3 -1.17 0.12 -0.03 -0.04 1.64 0.52 3h1wA1 LEU 277 HG -0.28 -0.10 -0.29 -0.04 1.64 0.93 3h1wA1 LEU 277 HD13 -0.26 0.05 -0.17 -0.04 0.93 0.50 3h1wA1 LEU 277 HD23 -0.32 0.00 -0.18 -0.04 0.89 0.35 3h1wA1 THR 278 H -0.10 0.21 -0.00 -0.55 8.28 7.83 3h1wA1 THR 278 HA 0.07 0.20 0.58 -0.75 4.39 4.49 3h1wA1 THR 278 HB -0.09 0.16 -0.19 -0.04 4.32 4.17 3h1wA1 THR 278 HG23 -0.09 -0.01 -0.26 -0.04 1.22 0.82 3h1wA1 PRO 279 HA 0.06 0.16 0.72 -0.51 4.44 4.87 3h1wA1 PRO 279 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 3h1wA1 PRO 279 HB3 0.07 0.04 0.07 -0.04 2.02 2.17 3h1wA1 PRO 279 HG2 0.06 0.02 -0.06 -0.04 2.03 2.01 3h1wA1 PRO 279 HG3 0.07 0.06 0.03 -0.04 2.03 2.15 3h1wA1 PRO 279 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 3h1wA1 PRO 279 HD3 0.15 0.19 0.09 -0.04 3.65 4.03 3h1wA1 LYS 280 H 0.03 0.01 -0.22 -0.55 8.42 7.68 3h1wA1 LYS 280 HA 0.06 0.08 0.50 -0.75 4.32 4.21 3h1wA1 LYS 280 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 3h1wA1 LYS 280 HB3 0.05 0.07 0.03 -0.04 1.79 1.89 3h1wA1 LYS 280 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 3h1wA1 LYS 280 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 3h1wA1 LYS 280 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3h1wA1 LYS 280 HD3 0.03 0.04 -0.02 -0.04 1.68 1.70 3h1wA1 LYS 280 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3h1wA1 LYS 280 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 3h1wA1 TYR 281 H 0.17 0.08 0.11 -0.55 8.29 8.11 3h1wA1 TYR 281 HA -0.00 0.07 0.48 -0.75 4.56 4.35 3h1wA1 TYR 281 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 3h1wA1 TYR 281 HB3 0.01 -0.02 0.11 -0.04 2.98 3.04 3h1wA1 TYR 281 HD2 0.01 0.02 -0.07 -0.04 7.15 7.06 3h1wA1 TYR 281 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 3h1wA1 ILE 282 H -0.36 0.21 0.13 -0.55 8.25 7.69 3h1wA1 ILE 282 HA -0.34 0.18 0.87 -0.75 4.18 4.13 3h1wA1 ILE 282 HB -0.21 -0.01 0.03 -0.04 1.89 1.67 3h1wA1 ILE 282 HG12 -0.13 0.02 -0.23 -0.04 1.49 1.11 3h1wA1 ILE 282 HG13 -0.13 0.13 -0.34 -0.04 1.21 0.83 3h1wA1 ILE 282 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.46 3h1wA1 ILE 282 HD13 -0.13 -0.01 -0.24 -0.04 0.88 0.46 3h1wA1 ASP 283 H -0.37 0.23 0.00 -0.55 8.40 7.71 3h1wA1 ASP 283 HA -0.22 0.10 0.70 -0.75 4.63 4.46 3h1wA1 ASP 283 HB2 0.03 0.08 0.09 -0.04 2.71 2.88 3h1wA1 ASP 283 HB3 -0.02 0.00 0.18 -0.04 2.70 2.83 3h1wA1 ILE 284 H -0.09 0.27 0.11 -0.55 8.25 7.99 3h1wA1 ILE 284 HA -0.03 0.10 0.24 -0.75 4.18 3.73 3h1wA1 ILE 284 HB -0.02 0.01 0.09 -0.04 1.89 1.92 3h1wA1 ILE 284 HG12 -0.10 -0.01 -0.11 -0.04 1.49 1.23 3h1wA1 ILE 284 HG13 -0.12 0.14 -0.06 -0.04 1.21 1.12 3h1wA1 ILE 284 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.79 3h1wA1 ILE 284 HD13 -0.07 0.06 -0.19 -0.04 0.88 0.65 3h1wA1 PRO 285 HA 0.05 0.09 0.42 -0.51 4.44 4.49 3h1wA1 PRO 285 HB2 0.04 0.01 0.00 -0.04 2.28 2.30 3h1wA1 PRO 285 HB3 0.04 0.06 0.04 -0.04 2.02 2.11 3h1wA1 PRO 285 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 3h1wA1 PRO 285 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3h1wA1 PRO 285 HD2 0.03 0.03 0.05 -0.04 3.68 3.75 3h1wA1 PRO 285 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 3h1wA1 GLU 286 H 0.04 0.10 -0.37 -0.55 8.60 7.82 3h1wA1 GLU 286 HA 0.07 0.06 0.33 -0.75 4.29 3.99 3h1wA1 GLU 286 HB2 0.07 -0.06 0.03 -0.04 2.09 2.10 3h1wA1 GLU 286 HB3 0.06 0.10 -0.00 -0.04 1.99 2.11 3h1wA1 GLU 286 HG2 0.12 0.01 -0.08 -0.04 2.34 2.35 3h1wA1 GLU 286 HG3 0.10 -0.02 -0.03 -0.04 2.34 2.35 3h1wA1 LEU 287 H 0.04 0.51 -0.11 -0.55 8.37 8.26 3h1wA1 LEU 287 HA 0.06 0.02 0.36 -0.75 4.35 4.03 3h1wA1 LEU 287 HB2 0.01 0.04 0.02 -0.04 1.64 1.68 3h1wA1 LEU 287 HB3 0.07 0.04 0.10 -0.04 1.64 1.81 3h1wA1 LEU 287 HG 0.28 -0.03 -0.40 -0.04 1.64 1.45 3h1wA1 LEU 287 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 3h1wA1 LEU 287 HD23 0.08 0.03 -0.08 -0.04 0.89 0.89 3h1wA1 VAL 288 H 0.13 0.67 -0.16 -0.55 8.24 8.33 3h1wA1 VAL 288 HA 0.34 0.03 0.27 -0.75 4.13 4.01 3h1wA1 VAL 288 HB 0.12 0.06 0.09 -0.04 2.12 2.35 3h1wA1 VAL 288 HG13 0.15 -0.02 -0.12 -0.04 0.97 0.94 3h1wA1 VAL 288 HG23 0.25 -0.00 -0.04 -0.04 0.95 1.13 3h1wA1 ALA 289 H 0.10 0.46 -0.28 -0.55 8.40 8.14 3h1wA1 ALA 289 HA 0.09 0.02 0.49 -0.75 4.34 4.19 3h1wA1 ALA 289 HB3 0.07 -0.01 0.09 -0.04 1.41 1.52 3h1wA1 ASN 290 H 0.08 0.49 -0.62 -0.55 8.53 7.93 3h1wA1 ASN 290 HA 0.04 0.07 0.88 -0.75 4.76 5.00 3h1wA1 ASN 290 HB2 0.06 0.18 0.05 -0.04 2.88 3.12 3h1wA1 ASN 290 HB3 0.04 -0.14 0.10 -0.04 2.79 2.74 3h1wA1 ASN 290 HD21 0.13 -0.12 -0.11 -0.04 7.03 6.89 3h1wA1 ASN 290 HD22 0.11 0.56 -0.05 -0.04 7.74 8.32 3h1wA1 VAL 291 H 0.00 0.38 -0.21 -0.55 8.24 7.86 3h1wA1 VAL 291 HA -0.19 0.18 0.94 -0.75 4.13 4.30 3h1wA1 VAL 291 HB -0.36 0.01 0.01 -0.04 2.12 1.74 3h1wA1 VAL 291 HG13 -1.12 -0.02 -0.32 -0.04 0.97 -0.53 3h1wA1 VAL 291 HG23 -0.13 0.03 -0.28 -0.04 0.95 0.53 3h1wA1 LYS 292 H -0.21 0.87 0.32 -0.55 8.42 8.84 3h1wA1 LYS 292 HA -0.09 0.09 0.93 -0.75 4.32 4.51 3h1wA1 LYS 292 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.77 3h1wA1 LYS 292 HB3 -0.07 0.11 0.22 -0.04 1.79 2.01 3h1wA1 LYS 292 HG2 -0.02 -0.06 -0.17 -0.04 1.46 1.17 3h1wA1 LYS 292 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 3h1wA1 PHE 293 H 0.09 0.18 0.06 -0.55 8.34 8.11 3h1wA1 PHE 293 HA -0.35 0.16 0.53 -0.75 4.62 4.21 3h1wA1 PHE 293 HB2 -0.10 -0.04 0.20 -0.04 3.15 3.16 3h1wA1 PHE 293 HB3 -0.29 -0.04 0.16 -0.04 3.06 2.84 3h1wA1 PHE 293 HD2 -0.55 0.01 -0.06 -0.04 7.28 6.64 3h1wA1 PHE 293 HE2 -0.39 0.11 -0.02 -0.04 7.38 7.04 3h1wA1 PHE 293 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 3h1wA1 GLU 294 H 0.04 0.60 -0.18 -0.55 8.60 8.51 3h1wA1 GLU 294 HA -0.01 0.12 0.91 -0.75 4.29 4.55 3h1wA1 GLU 294 HB2 0.01 -0.10 -0.13 -0.04 2.09 1.83 3h1wA1 GLU 294 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 3h1wA1 GLU 294 HG2 -0.07 0.29 -0.14 -0.04 2.34 2.38 3h1wA1 GLU 294 HG3 -0.05 -0.07 0.08 -0.04 2.34 2.26 3h1wA1 PRO 295 HA -0.02 0.19 0.15 -0.51 4.44 4.25 3h1wA1 PRO 295 HB2 -0.19 -0.07 -0.26 -0.04 2.28 1.72 3h1wA1 PRO 295 HB3 -0.41 0.16 -0.02 -0.04 2.02 1.70 3h1wA1 PRO 295 HG2 -0.25 0.03 0.02 -0.04 2.03 1.80 3h1wA1 PRO 295 HG3 -0.70 -0.10 0.10 -0.04 2.03 1.29 3h1wA1 PRO 295 HD2 -0.21 0.07 0.19 -0.04 3.68 3.69 3h1wA1 PRO 295 HD3 -0.74 0.11 0.18 -0.04 3.65 3.16 3h1wA1 LYS 296 H -0.02 0.86 0.21 -0.55 8.42 8.92 3h1wA1 LYS 296 HA -0.06 0.14 0.78 -0.75 4.32 4.43 3h1wA1 LYS 296 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 3h1wA1 LYS 296 HB3 -0.02 0.02 0.12 -0.04 1.79 1.88 3h1wA1 LYS 296 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 3h1wA1 LYS 296 HG3 -0.00 0.04 -0.40 -0.04 1.46 1.05 3h1wA1 LYS 296 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 3h1wA1 LYS 296 HD3 -0.07 -0.01 0.08 -0.04 1.68 1.63 3h1wA1 LYS 296 HE2 -0.17 -0.04 -0.00 -0.04 2.99 2.74 3h1wA1 LYS 296 HE3 0.02 0.08 -0.06 -0.04 2.99 2.99 3h1wA1 PRO 297 HA -0.01 -0.03 0.49 -0.51 4.44 4.38 3h1wA1 PRO 297 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 3h1wA1 PRO 297 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 3h1wA1 PRO 297 HG2 -0.03 0.07 0.05 -0.04 2.03 2.09 3h1wA1 PRO 297 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 3h1wA1 PRO 297 HD2 -0.03 0.14 0.16 -0.04 3.68 3.90 3h1wA1 PRO 297 HD3 -0.05 0.26 0.06 -0.04 3.65 3.88 3h1wA1 ALA 298 H 0.00 0.10 0.23 -0.55 8.40 8.18 3h1wA1 ALA 298 HA 0.01 0.18 0.32 -0.75 4.34 4.11 3h1wA1 ALA 298 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 3h1wA1 GLY 299 H 0.01 0.02 -0.26 -0.55 8.43 7.65 3h1wA1 GLY 299 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 3h1wA1 GLY 299 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 3h1wA1 GLU 300 H 0.02 0.54 -0.50 -0.55 8.60 8.11 3h1wA1 GLU 300 HA 0.04 0.19 0.81 -0.75 4.29 4.57 3h1wA1 GLU 300 HB2 0.00 0.16 0.03 -0.04 2.09 2.25 3h1wA1 GLU 300 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 3h1wA1 GLU 300 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 3h1wA1 GLU 300 HG3 0.00 -0.15 -0.16 -0.04 2.34 1.99 3h1wA1 LEU 301 H 0.05 0.32 -0.15 -0.55 8.37 8.04 3h1wA1 LEU 301 HA 0.10 0.09 0.36 -0.75 4.35 4.14 3h1wA1 LEU 301 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 3h1wA1 LEU 301 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.60 3h1wA1 LEU 301 HG 0.03 -0.02 -0.07 -0.04 1.64 1.53 3h1wA1 LEU 301 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 3h1wA1 LEU 301 HD23 0.04 0.02 -0.11 -0.04 0.89 0.79 3h1wA1 LEU 302 H 0.07 0.05 -0.05 -0.55 8.37 7.89 3h1wA1 LEU 302 HA 0.10 0.20 0.65 -0.75 4.35 4.54 3h1wA1 LEU 302 HB2 0.07 -0.04 0.02 -0.04 1.64 1.65 3h1wA1 LEU 302 HB3 0.10 0.08 0.10 -0.04 1.64 1.89 3h1wA1 LEU 302 HG 0.05 -0.05 0.03 -0.04 1.64 1.64 3h1wA1 LEU 302 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 3h1wA1 LEU 302 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 3h1wA1 THR 303 H 0.16 0.47 0.27 -0.55 8.28 8.64 3h1wA1 THR 303 HA 0.13 0.10 0.62 -0.75 4.39 4.49 3h1wA1 THR 303 HB 0.31 -0.03 -0.16 -0.04 4.32 4.40 3h1wA1 THR 303 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 3h1wA1 ALA 304 H 0.06 0.14 0.15 -0.55 8.40 8.20 3h1wA1 ALA 304 HA 0.02 0.14 0.72 -0.75 4.34 4.46 3h1wA1 ALA 304 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 3h1wA1 PRO 305 HA -0.32 0.18 0.74 -0.51 4.44 4.53 3h1wA1 PRO 305 HB2 -0.67 -0.04 -0.07 -0.04 2.28 1.46 3h1wA1 PRO 305 HB3 -1.84 -0.00 -0.02 -0.04 2.02 0.12 3h1wA1 PRO 305 HG2 -0.20 -0.05 -0.02 -0.04 2.03 1.72 3h1wA1 PRO 305 HG3 -0.24 0.06 0.04 -0.04 2.03 1.84 3h1wA1 PRO 305 HD2 -0.05 0.01 0.27 -0.04 3.68 3.86 3h1wA1 PRO 305 HD3 -0.01 0.38 0.27 -0.04 3.65 4.24 3h1wA1 VAL 306 H -0.24 0.65 0.32 -0.55 8.24 8.42 3h1wA1 VAL 306 HA -0.09 0.14 0.95 -0.75 4.13 4.37 3h1wA1 VAL 306 HB -0.08 -0.08 0.14 -0.04 2.12 2.06 3h1wA1 VAL 306 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 3h1wA1 VAL 306 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 3h1wA1 LYS 307 H -0.07 0.16 0.16 -0.55 8.42 8.11 3h1wA1 LYS 307 HA -0.09 0.33 0.96 -0.75 4.32 4.76 3h1wA1 LYS 307 HB2 -0.06 -0.02 0.03 -0.04 1.87 1.77 3h1wA1 LYS 307 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.77 3h1wA1 LYS 307 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.25 3h1wA1 LYS 307 HG3 -0.04 0.08 -0.19 -0.04 1.46 1.27 3h1wA1 LYS 307 HD2 -0.08 0.15 -0.39 -0.04 1.69 1.33 3h1wA1 LYS 307 HD3 -0.04 -0.07 -0.14 -0.04 1.68 1.38 3h1wA1 LYS 307 HE2 -0.04 0.18 -0.21 -0.04 2.99 2.87 3h1wA1 LYS 307 HE3 -0.04 -0.03 -0.25 -0.04 2.99 2.63 3h1wA1 SER 308 H -0.07 0.83 0.25 -0.55 8.46 8.93 3h1wA1 SER 308 HA -0.03 0.06 0.71 -0.75 4.49 4.47 3h1wA1 SER 308 HB2 -0.03 0.04 -0.06 -0.04 3.95 3.86 3h1wA1 SER 308 HB3 -0.04 -0.00 0.12 -0.04 3.93 3.97 3h1wA1 GLY 309 H -0.02 0.12 0.09 -0.55 8.43 8.07 3h1wA1 GLY 309 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 3h1wA1 GLY 309 HA3 -0.02 0.02 0.57 -0.51 4.01 4.07 3h1wA1 ALA 310 H -0.01 0.12 0.23 -0.55 8.40 8.19 3h1wA1 ALA 310 HA -0.02 0.12 0.59 -0.75 4.34 4.28 3h1wA1 ALA 310 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 3h1wA1 GLU 311 H -0.06 0.47 -0.21 -0.55 8.60 8.26 3h1wA1 GLU 311 HA -0.35 0.26 0.84 -0.75 4.29 4.28 3h1wA1 GLU 311 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.96 3h1wA1 GLU 311 HB3 -0.09 0.10 0.19 -0.04 1.99 2.16 3h1wA1 GLU 311 HG2 -0.18 -0.04 -0.34 -0.04 2.34 1.75 3h1wA1 GLU 311 HG3 -0.51 0.02 -0.11 -0.04 2.34 1.70 3h1wA1 LEU 312 H -0.28 0.80 0.37 -0.55 8.37 8.71 3h1wA1 LEU 312 HA -0.15 0.23 0.90 -0.75 4.35 4.58 3h1wA1 LEU 312 HB2 -0.08 0.00 -0.05 -0.04 1.64 1.48 3h1wA1 LEU 312 HB3 -0.05 -0.07 0.21 -0.04 1.64 1.69 3h1wA1 LEU 312 HG -0.41 0.03 -0.25 -0.04 1.64 0.97 3h1wA1 LEU 312 HD13 -0.15 0.00 -0.27 -0.04 0.93 0.47 3h1wA1 LEU 312 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 3h1wA1 ASP 313 H -0.14 0.71 0.28 -0.55 8.40 8.70 3h1wA1 ASP 313 HA -0.01 0.11 0.78 -0.75 4.63 4.76 3h1wA1 ASP 313 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 3h1wA1 ASP 313 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 3h1wA1 PHE 314 H 0.28 0.64 0.26 -0.55 8.34 8.98 3h1wA1 PHE 314 HA 0.06 0.16 0.80 -0.75 4.62 4.88 3h1wA1 PHE 314 HB2 0.30 0.02 0.14 -0.04 3.15 3.57 3h1wA1 PHE 314 HB3 0.15 -0.00 -0.02 -0.04 3.06 3.14 3h1wA1 PHE 314 HD2 0.10 0.03 -0.16 -0.04 7.28 7.21 3h1wA1 PHE 314 HE2 0.14 -0.01 -0.06 -0.04 7.38 7.40 3h1wA1 PHE 314 HZ 0.38 0.14 -0.03 -0.04 7.32 7.77 3h1wA1 PRO 315 HA -0.01 -0.05 0.37 -0.51 4.44 4.23 3h1wA1 PRO 315 HB2 -0.05 0.02 -0.04 -0.04 2.28 2.17 3h1wA1 PRO 315 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 3h1wA1 PRO 315 HG2 -0.04 0.12 0.08 -0.04 2.03 2.15 3h1wA1 PRO 315 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.95 3h1wA1 PRO 315 HD2 -0.07 0.23 0.19 -0.04 3.68 3.99 3h1wA1 PRO 315 HD3 -0.06 0.09 -0.28 -0.04 3.65 3.35 3h1wA1 ILE 316 H -0.10 0.14 0.27 -0.55 8.25 8.01 3h1wA1 ILE 316 HA -0.42 0.21 0.81 -0.75 4.18 4.03 3h1wA1 ILE 316 HB -0.18 0.04 0.25 -0.04 1.89 1.96 3h1wA1 ILE 316 HG12 0.10 -0.06 -0.10 -0.04 1.49 1.39 3h1wA1 ILE 316 HG13 -0.02 0.12 -0.18 -0.04 1.21 1.10 3h1wA1 ILE 316 HG23 -0.39 -0.08 -0.16 -0.04 0.93 0.27 3h1wA1 ILE 316 HD13 0.14 0.02 -0.02 -0.04 0.88 0.98 3h1wA1 PRO 317 HA -0.14 0.10 0.48 -0.51 4.44 4.37 3h1wA1 PRO 317 HB2 -0.06 -0.01 0.22 -0.04 2.28 2.39 3h1wA1 PRO 317 HB3 -0.08 0.02 0.13 -0.04 2.02 2.05 3h1wA1 PRO 317 HG2 -0.49 0.03 0.05 -0.04 2.03 1.57 3h1wA1 PRO 317 HG3 -0.30 0.08 0.06 -0.04 2.03 1.83 3h1wA1 PRO 317 HD2 -1.50 0.08 0.07 -0.04 3.68 2.29 3h1wA1 PRO 317 HD3 -0.92 0.24 0.22 -0.04 3.65 3.16 3h1wA1 VAL 318 H -0.21 0.48 -0.54 -0.55 8.24 7.42 3h1wA1 VAL 318 HA -0.07 0.13 0.54 -0.75 4.13 3.98 3h1wA1 VAL 318 HB -0.14 -0.18 0.13 -0.04 2.12 1.89 3h1wA1 VAL 318 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.87 3h1wA1 VAL 318 HG23 -0.41 -0.00 -0.15 -0.04 0.95 0.34 3h1wA1 ASP 319 H -0.02 0.16 0.16 -0.55 8.40 8.15 3h1wA1 ASP 319 HA -0.03 0.12 0.49 -0.75 4.63 4.46 3h1wA1 ASP 319 HB2 0.19 0.05 0.03 -0.04 2.71 2.94 3h1wA1 ASP 319 HB3 0.11 -0.03 0.07 -0.04 2.70 2.81 3h1wA1 ASP 320 H -0.17 0.03 -0.16 -0.55 8.40 7.56 3h1wA1 ASP 320 HA -0.43 0.03 0.17 -0.75 4.63 3.65 3h1wA1 ASP 320 HB2 -0.38 -0.02 0.04 -0.04 2.71 2.31 3h1wA1 ASP 320 HB3 -0.15 0.18 0.02 -0.04 2.70 2.71 3h1wA1 PHE 321 H -0.54 0.18 -0.16 -0.55 8.34 7.26 3h1wA1 PHE 321 HA -0.13 0.22 0.66 -0.75 4.62 4.62 3h1wA1 PHE 321 HB2 -0.31 0.02 0.06 -0.04 3.15 2.88 3h1wA1 PHE 321 HB3 0.02 0.12 -0.22 -0.04 3.06 2.94 3h1wA1 PHE 321 HD2 -0.10 0.09 -0.42 -0.04 7.28 6.80 3h1wA1 PHE 321 HE2 -0.07 -0.00 -0.24 -0.04 7.38 7.02 3h1wA1 PHE 321 HZ -0.06 0.06 -0.47 -0.04 7.32 6.81 3h1wA1 ALA 322 H -0.21 0.69 0.39 -0.55 8.40 8.71 3h1wA1 ALA 322 HA -0.04 0.18 0.75 -0.75 4.34 4.47 3h1wA1 ALA 322 HB3 -0.61 -0.03 -0.11 -0.04 1.41 0.63 3h1wA1 PHE 323 H 0.14 0.25 0.13 -0.55 8.34 8.31 3h1wA1 PHE 323 HA -0.11 0.37 1.04 -0.75 4.62 5.17 3h1wA1 PHE 323 HB2 -0.15 -0.01 -0.19 -0.04 3.15 2.76 3h1wA1 PHE 323 HB3 -0.02 0.02 0.06 -0.04 3.06 3.08 3h1wA1 PHE 323 HD2 -0.45 -0.00 -0.12 -0.04 7.28 6.66 3h1wA1 PHE 323 HE2 -0.74 -0.01 -0.18 -0.04 7.38 6.41 3h1wA1 PHE 323 HZ -1.02 -0.02 -0.14 -0.04 7.32 6.10 3h1wA1 SER 324 H -0.41 0.59 0.35 -0.55 8.46 8.43 3h1wA1 SER 324 HA -0.12 0.27 0.94 -0.75 4.49 4.83 3h1wA1 SER 324 HB2 -0.33 0.03 -0.09 -0.04 3.95 3.52 3h1wA1 SER 324 HB3 0.00 -0.06 -0.14 -0.04 3.93 3.68 3h1wA1 LEU 325 H -0.21 0.66 0.38 -0.55 8.37 8.65 3h1wA1 LEU 325 HA -0.16 0.25 1.05 -0.75 4.35 4.74 3h1wA1 LEU 325 HB2 0.05 0.04 0.16 -0.04 1.64 1.84 3h1wA1 LEU 325 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.51 3h1wA1 LEU 325 HG 0.16 0.03 -0.07 -0.04 1.64 1.73 3h1wA1 LEU 325 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.72 3h1wA1 LEU 325 HD23 -0.67 0.03 -0.25 -0.04 0.89 -0.04 3h1wA1 HIS 326 H 0.06 0.59 0.29 -0.55 8.41 8.81 3h1wA1 HIS 326 HA -0.05 0.33 1.06 -0.75 4.63 5.22 3h1wA1 HIS 326 HB2 -0.07 -0.04 0.07 -0.04 3.26 3.19 3h1wA1 HIS 326 HB3 -0.06 0.05 -0.11 -0.04 3.20 3.03 3h1wA1 HIS 326 HD2 -0.14 0.17 -0.30 -0.04 6.97 6.65 3h1wA1 HIS 326 HE1 -0.17 -0.00 -0.12 -0.04 7.75 7.41 3h1wA1 ASP 327 H 0.00 0.61 0.27 -0.55 8.40 8.73 3h1wA1 ASP 327 HA 0.03 0.10 0.67 -0.75 4.63 4.68 3h1wA1 ASP 327 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 3h1wA1 ASP 327 HB3 0.01 0.03 0.01 -0.04 2.70 2.72 3h1wA1 LEU 328 H 0.02 0.62 0.21 -0.55 8.37 8.67 3h1wA1 LEU 328 HA 0.01 0.09 0.51 -0.75 4.35 4.21 3h1wA1 LEU 328 HB2 0.00 -0.08 -0.59 -0.04 1.64 0.94 3h1wA1 LEU 328 HB3 -0.00 -0.03 -0.62 -0.04 1.64 0.94 3h1wA1 LEU 328 HG 0.01 0.05 -0.28 -0.04 1.64 1.38 3h1wA1 LEU 328 HD13 -0.01 0.05 -0.39 -0.04 0.93 0.54 3h1wA1 LEU 328 HD23 -0.02 0.00 -0.33 -0.04 0.89 0.50 3h1wA1 ALA 329 H -0.00 0.26 0.15 -0.55 8.40 8.26 3h1wA1 ALA 329 HA 0.00 0.15 0.82 -0.75 4.34 4.56 3h1wA1 ALA 329 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3h1wA1 LEU 330 H -0.00 0.10 0.21 -0.55 8.37 8.12 3h1wA1 LEU 330 HA -0.01 0.04 0.56 -0.75 4.35 4.19 3h1wA1 LEU 330 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.70 3h1wA1 LEU 330 HB3 -0.00 0.00 0.08 -0.04 1.64 1.68 3h1wA1 LEU 330 HG -0.00 0.02 0.07 -0.04 1.64 1.68 3h1wA1 LEU 330 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 3h1wA1 LEU 330 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 3h1wA1 GLN 331 H -0.01 -0.00 -0.08 -0.55 8.47 7.84 3h1wA1 GLN 331 HA -0.01 0.08 0.79 -0.75 4.36 4.47 3h1wA1 GLU 332 H -0.01 0.04 0.10 -0.55 8.60 8.19 3h1wA1 GLU 332 HA -0.02 0.29 0.35 -0.75 4.29 4.16 3h1wA1 GLU 332 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.01 3h1wA1 GLU 332 HB3 -0.02 -0.00 -0.08 -0.04 1.99 1.84 3h1wA1 GLU 332 HG2 -0.02 0.06 -0.28 -0.04 2.34 2.06 3h1wA1 GLU 332 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3h1wA1 THR 333 H -0.03 0.58 0.40 -0.55 8.28 8.68 3h1wA1 THR 333 HA -0.02 0.11 0.71 -0.75 4.39 4.43 3h1wA1 THR 333 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 3h1wA1 THR 333 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 3h1wA1 SER 334 H -0.03 0.12 0.14 -0.55 8.46 8.14 3h1wA1 SER 334 HA -0.06 0.24 0.72 -0.75 4.49 4.64 3h1wA1 SER 334 HB2 -0.04 -0.02 0.00 -0.04 3.95 3.85 3h1wA1 SER 334 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.91 3h1wA1 ILE 335 H -0.11 0.90 0.35 -0.55 8.25 8.83 3h1wA1 ILE 335 HA -0.17 0.14 0.89 -0.75 4.18 4.28 3h1wA1 ILE 335 HB -0.22 -0.01 0.12 -0.04 1.89 1.74 3h1wA1 ILE 335 HG12 -0.33 0.03 -0.17 -0.04 1.49 0.98 3h1wA1 ILE 335 HG13 -0.17 0.01 -0.30 -0.04 1.21 0.71 3h1wA1 ILE 335 HG23 -0.45 -0.01 -0.19 -0.04 0.93 0.25 3h1wA1 ILE 335 HD13 -0.37 -0.00 -0.16 -0.04 0.88 0.31 3h1wA1 GLY 336 H -0.15 0.24 0.06 -0.55 8.43 8.02 3h1wA1 GLY 336 HA2 -0.16 0.15 0.96 -0.51 4.01 4.44 3h1wA1 GLY 336 HA3 -0.15 0.03 0.24 -0.51 4.01 3.62 3h1wA1 GLN 337 H -0.18 0.39 0.21 -0.55 8.47 8.34 3h1wA1 GLN 337 HA -0.16 0.09 0.50 -0.75 4.36 4.03 3h1wA1 GLN 337 HB2 0.12 -0.05 0.05 -0.04 2.15 2.23 3h1wA1 GLN 337 HB3 -0.39 0.08 -0.13 -0.04 2.02 1.54 3h1wA1 GLN 337 HG2 -0.07 0.18 -0.14 -0.04 2.40 2.33 3h1wA1 GLN 337 HG3 -0.04 0.05 -0.28 -0.04 2.39 2.08 3h1wA1 GLN 337 HE21 -0.16 0.04 -0.13 -0.04 6.97 6.67 3h1wA1 GLN 337 HE22 -0.13 0.14 -0.09 -0.04 7.69 7.57 3h1wA1 HIS 338 H 0.10 0.22 0.12 -0.55 8.41 8.31 3h1wA1 HIS 338 HA 0.03 0.19 0.78 -0.75 4.63 4.88 3h1wA1 HIS 338 HB2 0.07 0.16 0.08 -0.04 3.26 3.54 3h1wA1 HIS 338 HB3 0.04 -0.10 0.20 -0.04 3.20 3.30 3h1wA1 HIS 338 HD2 0.02 0.02 0.00 -0.04 6.97 6.96 3h1wA1 HIS 338 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 3h1wA1 SER 339 H 0.10 0.06 -0.31 -0.55 8.46 7.77 3h1wA1 SER 339 HA 0.11 0.29 0.95 -0.75 4.49 5.09 3h1wA1 SER 339 HB2 0.18 -0.02 0.25 -0.04 3.95 4.31 3h1wA1 SER 339 HB3 0.17 0.02 0.00 -0.04 3.93 4.09 3h1wA1 ALA 340 H 0.10 0.15 0.26 -0.55 8.40 8.36 3h1wA1 ALA 340 HA -0.15 0.27 0.73 -0.75 4.34 4.43 3h1wA1 ALA 340 HB3 0.08 0.01 0.12 -0.04 1.41 1.59 3h1wA1 ALA 341 H -0.34 0.61 0.32 -0.55 8.40 8.44 3h1wA1 ALA 341 HA 0.11 0.29 0.85 -0.75 4.34 4.84 3h1wA1 ALA 341 HB3 -0.09 -0.02 -0.10 -0.04 1.41 1.16 3h1wA1 ILE 342 H 0.04 0.58 0.30 -0.55 8.25 8.62 3h1wA1 ILE 342 HA 0.13 0.31 0.96 -0.75 4.18 4.83 3h1wA1 ILE 342 HB 0.25 -0.05 0.11 -0.04 1.89 2.15 3h1wA1 ILE 342 HG12 0.44 0.03 -0.03 -0.04 1.49 1.89 3h1wA1 ILE 342 HG13 0.48 -0.05 -0.29 -0.04 1.21 1.31 3h1wA1 ILE 342 HG23 0.35 0.01 -0.20 -0.04 0.93 1.04 3h1wA1 ILE 342 HD13 0.40 -0.03 -0.21 -0.04 0.88 1.00 3h1wA1 LEU 343 H 0.09 0.60 0.25 -0.55 8.37 8.76 3h1wA1 LEU 343 HA 0.06 0.36 1.00 -0.75 4.35 5.02 3h1wA1 LEU 343 HB2 0.00 -0.08 0.04 -0.04 1.64 1.57 3h1wA1 LEU 343 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 3h1wA1 LEU 343 HG -0.06 -0.04 -0.26 -0.04 1.64 1.23 3h1wA1 LEU 343 HD13 -0.10 -0.00 -0.17 -0.04 0.93 0.61 3h1wA1 LEU 343 HD23 -0.16 0.03 -0.20 -0.04 0.89 0.52 3h1wA1 PHE 344 H 0.23 0.71 0.31 -0.55 8.34 9.04 3h1wA1 PHE 344 HA 0.01 0.27 0.91 -0.75 4.62 5.05 3h1wA1 PHE 344 HB2 0.11 -0.02 -0.23 -0.04 3.15 2.98 3h1wA1 PHE 344 HB3 0.23 -0.04 0.02 -0.04 3.06 3.23 3h1wA1 PHE 344 HD2 -0.06 -0.06 -0.28 -0.04 7.28 6.84 3h1wA1 PHE 344 HE2 -0.19 0.06 -0.12 -0.04 7.38 7.09 3h1wA1 PHE 344 HZ -0.49 -0.02 -0.06 -0.04 7.32 6.71 3h1wA1 CYS 345 H -0.44 0.69 0.20 -0.55 8.50 8.40 3h1wA1 CYS 345 HA -0.17 0.09 0.74 -0.75 4.58 4.48 3h1wA1 CYS 345 HB2 -0.16 -0.03 -0.10 -0.04 2.97 2.64 3h1wA1 CYS 345 HB3 -0.30 0.12 -0.13 -0.04 2.97 2.62 3h1wA1 VAL 346 H -0.07 0.55 0.41 -0.55 8.24 8.58 3h1wA1 VAL 346 HA 0.02 0.05 0.50 -0.75 4.13 3.94 3h1wA1 VAL 346 HB 0.11 0.02 0.10 -0.04 2.12 2.31 3h1wA1 VAL 346 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.08 3h1wA1 VAL 346 HG23 0.28 -0.00 -0.06 -0.04 0.95 1.12 3h1wA1 GLU 347 H -0.00 0.34 0.23 -0.55 8.60 8.62 3h1wA1 GLU 347 HA 0.05 0.19 0.61 -0.75 4.29 4.38 3h1wA1 GLU 347 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 3h1wA1 GLU 347 HB3 0.08 0.19 -0.09 -0.04 1.99 2.13 3h1wA1 GLU 347 HG2 0.08 -0.09 -0.06 -0.04 2.34 2.23 3h1wA1 GLU 347 HG3 0.05 -0.13 -0.07 -0.04 2.34 2.15 3h1wA1 GLY 348 H 0.02 0.17 0.15 -0.55 8.43 8.23 3h1wA1 GLY 348 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 3h1wA1 GLY 348 HA3 0.01 0.15 0.41 -0.51 4.01 4.07 3h1wA1 GLU 349 H -0.01 0.53 0.27 -0.55 8.60 8.84 3h1wA1 GLU 349 HA -0.03 0.19 0.61 -0.75 4.29 4.30 3h1wA1 GLU 349 HB2 -0.01 0.12 -0.11 -0.04 2.09 2.05 3h1wA1 GLU 349 HB3 -0.01 -0.13 -0.05 -0.04 1.99 1.76 3h1wA1 GLU 349 HG2 -0.02 -0.01 -0.34 -0.04 2.34 1.93 3h1wA1 GLU 349 HG3 -0.02 0.08 -0.08 -0.04 2.34 2.28 3h1wA1 ALA 350 H -0.04 0.67 0.28 -0.55 8.40 8.76 3h1wA1 ALA 350 HA -0.03 0.31 1.11 -0.75 4.34 4.98 3h1wA1 ALA 350 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 3h1wA1 VAL 351 H -0.02 0.71 0.30 -0.55 8.24 8.68 3h1wA1 VAL 351 HA -0.02 0.20 0.99 -0.75 4.13 4.54 3h1wA1 VAL 351 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 3h1wA1 VAL 351 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 3h1wA1 VAL 351 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.74 3h1wA1 LEU 352 H -0.02 0.78 0.26 -0.55 8.37 8.84 3h1wA1 LEU 352 HA -0.04 0.29 0.99 -0.75 4.35 4.84 3h1wA1 LEU 352 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.58 3h1wA1 LEU 352 HB3 -0.04 0.00 -0.08 -0.04 1.64 1.48 3h1wA1 LEU 352 HG -0.03 0.02 -0.19 -0.04 1.64 1.39 3h1wA1 LEU 352 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3h1wA1 LEU 352 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 3h1wA1 ARG 353 H -0.04 0.75 0.35 -0.55 8.46 8.97 3h1wA1 ARG 353 HA -0.02 0.34 1.05 -0.75 4.34 4.96 3h1wA1 ARG 353 HB2 -0.02 -0.04 -0.16 -0.04 1.90 1.64 3h1wA1 ARG 353 HB3 -0.02 -0.11 0.08 -0.04 1.80 1.71 3h1wA1 ARG 353 HG2 -0.02 -0.03 -0.24 -0.04 1.67 1.34 3h1wA1 ARG 353 HG3 -0.01 0.10 -0.13 -0.04 1.67 1.58 3h1wA1 ARG 353 HD2 -0.01 0.09 -0.07 -0.04 3.22 3.18 3h1wA1 ARG 353 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.02 3h1wA1 LYS 354 H -0.02 0.68 0.09 -0.55 8.42 8.62 3h1wA1 LYS 354 HA -0.02 0.14 0.71 -0.75 4.32 4.39 3h1wA1 LYS 354 HB2 -0.03 0.06 -0.00 -0.04 1.87 1.86 3h1wA1 LYS 354 HB3 -0.01 -0.12 0.15 -0.04 1.79 1.76 3h1wA1 LYS 354 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 3h1wA1 LYS 354 HG3 -0.01 -0.12 -0.13 -0.04 1.46 1.16 3h1wA1 LYS 354 HD2 -0.03 -0.12 0.16 -0.04 1.69 1.66 3h1wA1 LYS 354 HD3 -0.03 0.26 0.13 -0.04 1.68 2.00 3h1wA1 LYS 354 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 3h1wA1 LYS 354 HE3 -0.02 -0.18 -0.03 -0.04 2.99 2.72 3h1wA1 ASP 355 H -0.02 0.17 0.00 -0.55 8.40 8.01 3h1wA1 ASP 355 HA -0.01 0.04 0.33 -0.75 4.63 4.23 3h1wA1 ASP 355 HB2 -0.01 0.10 0.19 -0.04 2.71 2.95 3h1wA1 ASP 355 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 3h1wA1 GLU 356 H -0.01 0.10 0.29 -0.55 8.60 8.44 3h1wA1 GLU 356 HA -0.01 0.12 0.56 -0.75 4.29 4.22 3h1wA1 GLN 357 H -0.01 0.42 0.08 -0.55 8.47 8.42 3h1wA1 GLN 357 HA -0.00 0.08 0.65 -0.75 4.36 4.34 3h1wA1 GLN 357 HB2 -0.00 -0.05 0.17 -0.04 2.15 2.22 3h1wA1 GLN 357 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 3h1wA1 GLN 357 HG2 -0.00 0.14 -0.07 -0.04 2.40 2.44 3h1wA1 GLN 357 HG3 0.00 0.00 0.08 -0.04 2.39 2.43 3h1wA1 GLN 357 HE21 0.02 0.44 0.08 -0.04 6.97 7.47 3h1wA1 GLN 357 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 3h1wA1 ARG 358 H -0.00 0.19 0.25 -0.55 8.46 8.34 3h1wA1 ARG 358 HA -0.01 0.39 0.98 -0.75 4.34 4.94 3h1wA1 ARG 358 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 3h1wA1 ARG 358 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.70 3h1wA1 ARG 358 HG2 -0.01 0.06 -0.04 -0.04 1.67 1.63 3h1wA1 ARG 358 HG3 -0.01 0.04 -0.33 -0.04 1.67 1.33 3h1wA1 ARG 358 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 3h1wA1 ARG 358 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3h1wA1 LEU 359 H -0.01 0.62 0.24 -0.55 8.37 8.67 3h1wA1 LEU 359 HA -0.00 0.11 0.84 -0.75 4.35 4.55 3h1wA1 LEU 359 HB2 -0.00 0.04 -0.26 -0.04 1.64 1.38 3h1wA1 LEU 359 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 3h1wA1 LEU 359 HG -0.00 0.02 -0.36 -0.04 1.64 1.26 3h1wA1 LEU 359 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 3h1wA1 LEU 359 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 3h1wA1 VAL 360 H -0.01 0.16 0.14 -0.55 8.24 7.98 3h1wA1 VAL 360 HA -0.02 0.33 1.05 -0.75 4.13 4.74 3h1wA1 VAL 360 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 3h1wA1 VAL 360 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 3h1wA1 VAL 360 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3h1wA1 LEU 361 H -0.03 0.70 0.30 -0.55 8.37 8.80 3h1wA1 LEU 361 HA -0.04 0.14 0.91 -0.75 4.35 4.61 3h1wA1 LEU 361 HB2 -0.06 -0.09 0.08 -0.04 1.64 1.52 3h1wA1 LEU 361 HB3 -0.09 0.11 -0.09 -0.04 1.64 1.53 3h1wA1 LEU 361 HG -0.03 -0.01 -0.36 -0.04 1.64 1.21 3h1wA1 LEU 361 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.64 3h1wA1 LEU 361 HD23 -0.01 0.03 -0.33 -0.04 0.89 0.54 3h1wA1 LYS 362 H -0.04 0.13 0.06 -0.55 8.42 8.02 3h1wA1 LYS 362 HA -0.04 0.14 0.79 -0.75 4.32 4.46 3h1wA1 LYS 362 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 3h1wA1 LYS 362 HB3 -0.01 0.16 0.13 -0.04 1.79 2.03 3h1wA1 LYS 362 HG2 -0.01 0.03 0.05 -0.04 1.46 1.50 3h1wA1 LYS 362 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.22 3h1wA1 LYS 362 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 3h1wA1 LYS 362 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3h1wA1 LYS 362 HE2 0.00 0.11 0.02 -0.04 2.99 3.08 3h1wA1 LYS 362 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3h1wA1 PRO 363 HA -0.20 0.11 0.23 -0.51 4.44 4.07 3h1wA1 PRO 363 HB2 0.19 0.10 0.09 -0.04 2.28 2.62 3h1wA1 PRO 363 HB3 0.14 0.16 -0.04 -0.04 2.02 2.24 3h1wA1 PRO 363 HG2 0.04 -0.01 0.14 -0.04 2.03 2.16 3h1wA1 PRO 363 HG3 0.01 -0.12 -0.08 -0.04 2.03 1.80 3h1wA1 PRO 363 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 3h1wA1 PRO 363 HD3 -0.02 0.30 0.29 -0.04 3.65 4.18 3h1wA1 GLY 364 H -0.83 0.71 0.28 -0.55 8.43 8.04 3h1wA1 GLY 364 HA2 -1.08 -0.06 0.33 -0.51 4.01 2.68 3h1wA1 GLY 364 HA3 -0.71 0.10 0.58 -0.51 4.01 3.46 3h1wA1 GLU 365 H -0.28 0.53 -0.24 -0.55 8.60 8.05 3h1wA1 GLU 365 HA -0.05 0.13 0.78 -0.75 4.29 4.40 3h1wA1 GLU 365 HB2 -0.09 -0.00 0.13 -0.04 2.09 2.08 3h1wA1 GLU 365 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.05 3h1wA1 GLU 365 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 3h1wA1 GLU 365 HG3 -0.06 0.16 -0.12 -0.04 2.34 2.28 3h1wA1 SER 366 H 0.04 0.23 0.29 -0.55 8.46 8.47 3h1wA1 SER 366 HA 0.07 0.26 1.00 -0.75 4.49 5.07 3h1wA1 SER 366 HB2 0.20 0.03 0.00 -0.04 3.95 4.14 3h1wA1 SER 366 HB3 0.32 -0.02 -0.12 -0.04 3.93 4.06 3h1wA1 ALA 367 H 0.10 0.58 0.36 -0.55 8.40 8.89 3h1wA1 ALA 367 HA 0.10 0.20 1.00 -0.75 4.34 4.88 3h1wA1 ALA 367 HB3 0.04 -0.01 -0.19 -0.04 1.41 1.21 3h1wA1 PHE 368 H 0.23 0.77 0.31 -0.55 8.34 9.09 3h1wA1 PHE 368 HA 0.08 0.27 1.06 -0.75 4.62 5.27 3h1wA1 PHE 368 HB2 0.07 -0.05 0.04 -0.04 3.15 3.16 3h1wA1 PHE 368 HB3 0.04 0.00 0.14 -0.04 3.06 3.21 3h1wA1 PHE 368 HD2 0.06 -0.02 -0.16 -0.04 7.28 7.13 3h1wA1 PHE 368 HE2 0.02 -0.05 -0.12 -0.04 7.38 7.19 3h1wA1 PHE 368 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 3h1wA1 ILE 369 H -0.46 0.73 0.27 -0.55 8.25 8.24 3h1wA1 ILE 369 HA -0.15 0.21 0.99 -0.75 4.18 4.48 3h1wA1 ILE 369 HB -0.21 -0.06 0.08 -0.04 1.89 1.67 3h1wA1 ILE 369 HG12 -0.11 -0.01 -0.24 -0.04 1.49 1.08 3h1wA1 ILE 369 HG13 -0.11 -0.00 -0.16 -0.04 1.21 0.89 3h1wA1 ILE 369 HG23 -0.11 0.06 -0.20 -0.04 0.93 0.64 3h1wA1 ILE 369 HD13 -0.04 0.03 -0.33 -0.04 0.88 0.50 3h1wA1 GLY 370 H -0.08 0.25 0.12 -0.55 8.43 8.17 3h1wA1 GLY 370 HA2 -0.12 0.15 0.56 -0.51 4.01 4.09 3h1wA1 GLY 370 HA3 0.07 -0.00 0.35 -0.51 4.01 3.91 3h1wA1 ALA 371 H 0.03 0.50 0.08 -0.55 8.40 8.47 3h1wA1 ALA 371 HA -0.02 0.27 0.08 -0.75 4.34 3.91 3h1wA1 ALA 371 HB3 0.05 -0.01 -0.43 -0.04 1.41 0.98 3h1wA1 ASP 372 H 0.03 0.38 -0.10 -0.55 8.40 8.16 3h1wA1 ASP 372 HA 0.02 0.03 0.39 -0.75 4.63 4.32 3h1wA1 ASP 372 HB2 0.02 -0.02 0.04 -0.04 2.71 2.72 3h1wA1 ASP 372 HB3 0.03 -0.07 0.11 -0.04 2.70 2.73 3h1wA1 GLU 373 H -0.02 0.41 -0.66 -0.55 8.60 7.78 3h1wA1 GLU 373 HA -0.01 0.13 0.66 -0.75 4.29 4.31 3h1wA1 GLU 373 HB2 -0.04 0.04 0.04 -0.04 2.09 2.09 3h1wA1 GLU 373 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 3h1wA1 GLU 373 HG2 0.02 -0.15 -0.10 -0.04 2.34 2.06 3h1wA1 GLU 373 HG3 0.02 0.24 0.16 -0.04 2.34 2.72 3h1wA1 SER 374 H -0.04 0.35 -0.18 -0.55 8.46 8.04 3h1wA1 SER 374 HA -0.08 -0.05 0.51 -0.75 4.49 4.11 3h1wA1 SER 374 HB2 -0.09 0.07 0.17 -0.04 3.95 4.06 3h1wA1 SER 374 HB3 -0.07 0.10 0.18 -0.04 3.93 4.10 3h1wA1 PRO 375 HA -0.10 0.06 0.50 -0.51 4.44 4.39 3h1wA1 PRO 375 HB2 -0.08 0.03 -0.15 -0.04 2.28 2.03 3h1wA1 PRO 375 HB3 -0.10 -0.09 -0.07 -0.04 2.02 1.72 3h1wA1 PRO 375 HG2 -0.05 -0.01 -0.07 -0.04 2.03 1.85 3h1wA1 PRO 375 HG3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 3h1wA1 PRO 375 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 3h1wA1 PRO 375 HD3 -0.05 0.10 0.31 -0.04 3.65 3.97 3h1wA1 VAL 376 H -0.10 0.53 0.31 -0.55 8.24 8.42 3h1wA1 VAL 376 HA -0.06 0.26 0.95 -0.75 4.13 4.53 3h1wA1 VAL 376 HB -0.06 0.01 -0.01 -0.04 2.12 2.03 3h1wA1 VAL 376 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.67 3h1wA1 VAL 376 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 3h1wA1 ASN 377 H -0.05 0.72 0.36 -0.55 8.53 9.01 3h1wA1 ASN 377 HA -0.05 0.27 0.98 -0.75 4.76 5.20 3h1wA1 ASN 377 HB2 -0.03 0.05 0.17 -0.04 2.88 3.02 3h1wA1 ASN 377 HB3 -0.03 -0.02 -0.04 -0.04 2.79 2.66 3h1wA1 ASN 377 HD21 -0.02 -0.02 -0.11 -0.04 7.03 6.84 3h1wA1 ASN 377 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 3h1wA1 ALA 378 H -0.05 0.66 0.39 -0.55 8.40 8.85 3h1wA1 ALA 378 HA -0.04 0.36 1.13 -0.75 4.34 5.03 3h1wA1 ALA 378 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.24 3h1wA1 SER 379 H -0.03 0.60 0.37 -0.55 8.46 8.86 3h1wA1 SER 379 HA -0.02 0.24 0.64 -0.75 4.49 4.60 3h1wA1 SER 379 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 3h1wA1 SER 379 HB3 -0.02 -0.09 -0.25 -0.04 3.93 3.54 3h1wA1 GLY 380 H -0.01 0.55 0.01 -0.55 8.43 8.44 3h1wA1 GLY 380 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.66 3h1wA1 GLY 380 HA3 -0.01 0.38 1.04 -0.51 4.01 4.91 3h1wA1 THR 381 H -0.01 0.50 0.31 -0.55 8.28 8.53 3h1wA1 THR 381 HA 0.00 0.27 0.78 -0.75 4.39 4.69 3h1wA1 THR 381 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 3h1wA1 THR 381 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 3h1wA1 GLY 382 H 0.01 0.14 0.18 -0.55 8.43 8.22 3h1wA1 GLY 382 HA2 0.03 -0.01 0.28 -0.51 4.01 3.79 3h1wA1 GLY 382 HA3 0.02 0.27 0.47 -0.51 4.01 4.26 3h1wA1 ARG 383 H 0.02 0.40 0.32 -0.55 8.46 8.65 3h1wA1 ARG 383 HA 0.03 0.33 1.05 -0.75 4.34 5.00 3h1wA1 ARG 383 HB2 0.09 -0.07 -0.05 -0.04 1.90 1.83 3h1wA1 ARG 383 HB3 0.06 0.02 -0.10 -0.04 1.80 1.74 3h1wA1 ARG 383 HG2 0.05 0.09 -0.27 -0.04 1.67 1.50 3h1wA1 ARG 383 HG3 0.06 -0.17 -0.41 -0.04 1.67 1.12 3h1wA1 ARG 383 HD2 0.09 -0.00 -0.12 -0.04 3.22 3.15 3h1wA1 ARG 383 HD3 0.14 0.00 -0.12 -0.04 3.22 3.21 3h1wA1 LEU 384 H 0.05 0.62 0.32 -0.55 8.37 8.81 3h1wA1 LEU 384 HA 0.00 0.19 0.95 -0.75 4.35 4.74 3h1wA1 LEU 384 HB2 -0.01 -0.00 -0.10 -0.04 1.64 1.49 3h1wA1 LEU 384 HB3 0.00 -0.04 0.05 -0.04 1.64 1.62 3h1wA1 LEU 384 HG -0.03 0.04 -0.18 -0.04 1.64 1.43 3h1wA1 LEU 384 HD13 -0.04 0.01 -0.33 -0.04 0.93 0.53 3h1wA1 LEU 384 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.57 3h1wA1 ALA 385 H 0.14 0.75 0.39 -0.55 8.40 9.13 3h1wA1 ALA 385 HA -0.13 0.25 1.11 -0.75 4.34 4.83 3h1wA1 ALA 385 HB3 0.16 -0.01 0.05 -0.04 1.41 1.57 3h1wA1 ARG 386 H -0.29 0.71 0.37 -0.55 8.46 8.70 3h1wA1 ARG 386 HA -0.07 0.39 1.08 -0.75 4.34 4.99 3h1wA1 ARG 386 HB2 -0.16 -0.02 -0.18 -0.04 1.90 1.50 3h1wA1 ARG 386 HB3 0.01 -0.06 0.01 -0.04 1.80 1.71 3h1wA1 ARG 386 HG2 -0.01 -0.07 -0.58 -0.04 1.67 0.96 3h1wA1 ARG 386 HG3 -0.14 0.06 -0.19 -0.04 1.67 1.36 3h1wA1 ARG 386 HD2 -0.52 -0.00 -0.28 -0.04 3.22 2.38 3h1wA1 ARG 386 HD3 -0.38 -0.01 -0.23 -0.04 3.22 2.56 3h1wA1 VAL 387 H -0.26 0.55 0.32 -0.55 8.24 8.30 3h1wA1 VAL 387 HA -0.28 0.35 1.07 -0.75 4.13 4.51 3h1wA1 VAL 387 HB -0.81 -0.08 0.12 -0.04 2.12 1.31 3h1wA1 VAL 387 HG13 -1.23 0.03 -0.02 -0.04 0.97 -0.30 3h1wA1 VAL 387 HG23 -1.34 -0.00 -0.08 -0.04 0.95 -0.52 3h1wA1 TYR 388 H -0.30 0.52 0.26 -0.55 8.29 8.22 3h1wA1 TYR 388 HA -0.06 0.27 0.64 -0.75 4.56 4.66 3h1wA1 TYR 388 HB2 -0.02 0.04 0.06 -0.04 3.06 3.11 3h1wA1 TYR 388 HB3 -0.11 0.03 -0.37 -0.04 2.98 2.50 3h1wA1 TYR 388 HD2 -0.06 0.03 -0.31 -0.04 7.15 6.77 3h1wA1 TYR 388 HE2 -0.01 -0.00 -0.26 -0.04 6.85 6.53 3h1wA1 ASN 389 H 0.21 0.27 0.10 -0.55 8.53 8.57 3h1wA1 ASN 389 HA -0.19 0.12 0.83 -0.75 4.76 4.77 3h1wA1 ASN 389 HB2 0.19 0.08 -0.13 -0.04 2.88 2.98 3h1wA1 ASN 389 HB3 0.15 -0.03 0.08 -0.04 2.79 2.95 3h1wA1 ASN 389 HD21 0.15 0.08 0.03 -0.04 7.03 7.25 3h1wA1 ASN 389 HD22 0.04 0.29 -0.04 -0.04 7.74 7.99 3h1wA1 LYS 390 H -0.19 0.22 0.02 -0.55 8.42 7.92 3h1wA1 LYS 390 HA 0.12 0.11 0.44 -0.75 4.32 4.23 3h1wA1 LYS 390 HB2 -0.08 0.05 0.04 -0.04 1.87 1.83 3h1wA1 LYS 390 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.75 3h1wA1 LYS 390 HG2 0.12 0.02 -0.04 -0.04 1.46 1.52 3h1wA1 LYS 390 HG3 -0.37 -0.05 -0.12 -0.04 1.46 0.88 3h1wA1 LYS 390 HD2 -0.09 0.07 -0.00 -0.04 1.69 1.62 3h1wA1 LYS 390 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3h1wA1 LYS 390 HE2 0.08 0.01 -0.05 -0.04 2.99 2.98 3h1wA1 LYS 390 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 3h1wA1 LEU 391 H 0.03 0.09 -0.19 -0.55 8.37 7.75 3h1wA1 LEU 391 HA 0.03 0.08 0.12 -0.75 4.35 3.82 3h1wA1 LEU 391 HB2 0.09 -0.02 -0.08 -0.04 1.64 1.59 3h1wA1 LEU 391 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 3h1wA1 LEU 391 HG 0.10 0.06 0.04 -0.04 1.64 1.79 3h1wA1 LEU 391 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.01 3h1wA1 LEU 391 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86