============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 31 0.900 58.523 26.432 46.949 -99.200 -91.000 TYR 89 0.840 31.848 34.973 56.711 -99.200 -91.000 PHE 90 1.000 30.190 29.200 62.946 -99.200 -91.000 PHE 97 1.000 48.979 36.977 56.831 -99.200 -91.000 TRP 112 1.040 36.985 65.365 50.431 -99.200 -91.000 TRP6 112 1.020 35.464 63.977 49.293 -99.200 -91.000 TYR 127 0.840 37.725 45.463 46.062 -99.200 -91.000 HIS 129 0.900 27.933 43.790 45.479 -99.200 -91.000 TYR 134 0.840 32.084 55.494 53.475 -99.200 -91.000 PHE 142 1.000 27.691 54.651 44.415 -99.200 -91.000 TYR 185 0.840 36.224 46.852 54.596 -99.200 -91.000 TYR 224 0.840 62.517 40.071 78.988 -99.200 -91.000 HIS 228 0.900 68.089 50.449 85.266 -99.200 -91.000 HIS 255 0.900 64.487 42.689 84.142 -99.200 -91.000 PHE 263 1.000 53.621 52.661 67.445 -99.200 -91.000 TRP 264 1.040 61.520 56.138 67.251 -99.200 -91.000 TRP6 264 1.020 63.400 55.494 68.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3dA1 THR 5 HA 0.00 -0.06 0.13 -0.75 4.39 3.72 1h3dA1 THR 5 HB 0.00 -0.17 0.15 -0.04 4.32 4.26 1h3dA1 THR 5 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1h3dA1 ARG 6 H 0.00 0.07 0.06 -0.55 8.46 8.04 1h3dA1 ARG 6 HA 0.01 0.15 0.95 -0.75 4.34 4.69 1h3dA1 ARG 6 HB2 0.01 0.33 0.18 -0.04 1.90 2.37 1h3dA1 ARG 6 HB3 0.00 -0.04 0.03 -0.04 1.80 1.76 1h3dA1 ARG 6 HG2 0.00 -0.08 0.02 -0.04 1.67 1.57 1h3dA1 ARG 6 HG3 0.00 0.04 -0.22 -0.04 1.67 1.46 1h3dA1 ARG 6 HD2 0.00 -0.00 -0.08 -0.04 3.22 3.10 1h3dA1 ARG 6 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1h3dA1 LEU 7 H 0.01 0.27 0.25 -0.55 8.37 8.35 1h3dA1 LEU 7 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1h3dA1 LEU 7 HB2 0.01 -0.00 0.17 -0.04 1.64 1.78 1h3dA1 LEU 7 HB3 0.01 0.02 0.14 -0.04 1.64 1.76 1h3dA1 LEU 7 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 1h3dA1 LEU 7 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1h3dA1 LEU 7 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1h3dA1 ARG 8 H 0.01 0.10 0.22 -0.55 8.46 8.24 1h3dA1 ARG 8 HA 0.01 0.30 1.03 -0.75 4.34 4.92 1h3dA1 ARG 8 HB2 0.01 -0.13 0.26 -0.04 1.90 2.00 1h3dA1 ARG 8 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 1h3dA1 ARG 8 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1h3dA1 ARG 8 HG3 0.01 0.16 -0.22 -0.04 1.67 1.57 1h3dA1 ARG 8 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 1h3dA1 ARG 8 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1h3dA1 ILE 9 H 0.01 0.75 0.32 -0.55 8.25 8.77 1h3dA1 ILE 9 HA 0.01 0.30 1.15 -0.75 4.18 4.89 1h3dA1 ILE 9 HB 0.01 0.02 0.04 -0.04 1.89 1.92 1h3dA1 ILE 9 HG12 0.02 -0.00 -0.19 -0.04 1.49 1.27 1h3dA1 ILE 9 HG13 0.01 -0.10 -0.34 -0.04 1.21 0.74 1h3dA1 ILE 9 HG23 0.02 -0.02 -0.35 -0.04 0.93 0.54 1h3dA1 ILE 9 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1h3dA1 ALA 10 H 0.01 0.82 0.47 -0.55 8.40 9.15 1h3dA1 ALA 10 HA 0.00 0.17 0.79 -0.75 4.34 4.54 1h3dA1 ALA 10 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1h3dA1 MET 11 H 0.00 0.71 0.36 -0.55 8.47 9.00 1h3dA1 MET 11 HA 0.02 0.12 0.78 -0.75 4.52 4.68 1h3dA1 MET 11 HB2 0.03 -0.11 0.06 -0.04 2.15 2.09 1h3dA1 MET 11 HB3 0.02 0.05 -0.27 -0.04 2.03 1.79 1h3dA1 MET 11 HG2 -0.00 0.05 -0.16 -0.04 2.63 2.48 1h3dA1 MET 11 HG3 -0.00 0.09 -0.35 -0.04 2.56 2.25 1h3dA1 MET 11 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.92 1h3dA1 GLN 12 H 0.02 0.10 0.09 -0.55 8.47 8.14 1h3dA1 GLN 12 HA 0.01 0.23 0.41 -0.75 4.36 4.25 1h3dA1 GLN 12 HB2 0.02 -0.04 0.11 -0.04 2.15 2.21 1h3dA1 GLN 12 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 1h3dA1 GLN 12 HG2 0.01 -0.02 -0.55 -0.04 2.40 1.79 1h3dA1 GLN 12 HG3 0.01 0.05 -0.05 -0.04 2.39 2.35 1h3dA1 GLN 12 HE21 0.02 -0.06 0.13 -0.04 6.97 7.02 1h3dA1 GLN 12 HE22 0.01 0.16 0.08 -0.04 7.69 7.90 1h3dA1 LYS 13 H -0.00 0.57 0.29 -0.55 8.42 8.73 1h3dA1 LYS 13 HA -0.02 0.16 0.50 -0.75 4.32 4.21 1h3dA1 LYS 13 HB2 -0.01 0.05 -0.34 -0.04 1.87 1.54 1h3dA1 LYS 13 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 1h3dA1 LYS 13 HG2 -0.02 0.02 0.05 -0.04 1.46 1.46 1h3dA1 LYS 13 HG3 -0.02 0.10 -0.01 -0.04 1.46 1.49 1h3dA1 LYS 13 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.43 1h3dA1 LYS 13 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.52 1h3dA1 LYS 13 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1h3dA1 LYS 13 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.99 1h3dA1 SER 14 H -0.00 0.08 -0.07 -0.55 8.46 7.93 1h3dA1 SER 14 HA -0.01 0.09 0.74 -0.75 4.49 4.56 1h3dA1 SER 14 HB2 -0.00 0.20 -0.14 -0.04 3.95 3.96 1h3dA1 SER 14 HB3 -0.00 -0.05 -0.09 -0.04 3.93 3.74 1h3dA1 GLY 15 H -0.00 0.26 0.12 -0.55 8.43 8.27 1h3dA1 GLY 15 HA2 0.01 0.15 0.27 -0.51 4.01 3.93 1h3dA1 GLY 15 HA3 0.01 0.03 0.77 -0.51 4.01 4.31 1h3dA1 ARG 16 H 0.03 0.15 0.19 -0.55 8.46 8.27 1h3dA1 ARG 16 HA 0.01 0.25 0.53 -0.75 4.34 4.38 1h3dA1 ARG 16 HB2 0.04 -0.04 0.18 -0.04 1.90 2.04 1h3dA1 ARG 16 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 1h3dA1 ARG 16 HG2 0.02 0.08 0.03 -0.04 1.67 1.75 1h3dA1 ARG 16 HG3 0.02 -0.06 0.01 -0.04 1.67 1.61 1h3dA1 ARG 16 HD2 0.04 -0.04 0.05 -0.04 3.22 3.23 1h3dA1 ARG 16 HD3 0.03 0.06 0.03 -0.04 3.22 3.30 1h3dA1 LEU 17 H 0.04 0.01 -0.08 -0.55 8.37 7.78 1h3dA1 LEU 17 HA 0.04 0.25 0.68 -0.75 4.35 4.57 1h3dA1 LEU 17 HB2 0.08 0.02 -0.07 -0.04 1.64 1.63 1h3dA1 LEU 17 HB3 0.24 0.07 0.01 -0.04 1.64 1.91 1h3dA1 LEU 17 HG 0.08 -0.08 0.01 -0.04 1.64 1.62 1h3dA1 LEU 17 HD13 0.11 0.01 -0.09 -0.04 0.93 0.92 1h3dA1 LEU 17 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1h3dA1 SER 18 H -0.00 0.00 -0.29 -0.55 8.46 7.62 1h3dA1 SER 18 HA -0.02 0.13 0.36 -0.75 4.49 4.20 1h3dA1 SER 18 HB2 -0.03 0.15 -0.12 -0.04 3.95 3.91 1h3dA1 SER 18 HB3 -0.01 0.34 -0.26 -0.04 3.93 3.95 1h3dA1 ASP 19 H -0.05 0.16 -0.11 -0.55 8.40 7.85 1h3dA1 ASP 19 HA -0.06 0.13 0.47 -0.75 4.63 4.42 1h3dA1 ASP 19 HB2 -0.07 -0.01 0.10 -0.04 2.71 2.69 1h3dA1 ASP 19 HB3 -0.06 0.07 0.04 -0.04 2.70 2.70 1h3dA1 ASP 20 H -0.24 0.08 -0.28 -0.55 8.40 7.41 1h3dA1 ASP 20 HA -0.36 0.10 0.28 -0.75 4.63 3.90 1h3dA1 ASP 20 HB2 -1.15 0.00 0.05 -0.04 2.71 1.57 1h3dA1 ASP 20 HB3 -2.19 0.02 -0.04 -0.04 2.70 0.45 1h3dA1 SER 21 H -0.18 0.62 -0.10 -0.55 8.46 8.25 1h3dA1 SER 21 HA 0.07 0.03 0.54 -0.75 4.49 4.37 1h3dA1 SER 21 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1h3dA1 SER 21 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.91 1h3dA1 ARG 22 H -0.07 0.73 -0.06 -0.55 8.46 8.51 1h3dA1 ARG 22 HA -0.02 0.00 0.35 -0.75 4.34 3.92 1h3dA1 GLU 23 H -0.09 0.57 -0.21 -0.55 8.60 8.32 1h3dA1 GLU 23 HA -0.03 0.02 0.35 -0.75 4.29 3.88 1h3dA1 GLU 23 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.01 1h3dA1 GLU 23 HB3 -0.12 0.04 0.12 -0.04 1.99 1.98 1h3dA1 GLU 23 HG2 -0.05 0.01 -0.19 -0.04 2.34 2.07 1h3dA1 GLU 23 HG3 -0.02 -0.06 -0.25 -0.04 2.34 1.97 1h3dA1 LEU 24 H -0.03 0.46 -0.16 -0.55 8.37 8.09 1h3dA1 LEU 24 HA 0.04 0.05 0.42 -0.75 4.35 4.11 1h3dA1 LEU 24 HB2 0.16 0.02 0.12 -0.04 1.64 1.90 1h3dA1 LEU 24 HB3 0.09 0.04 0.12 -0.04 1.64 1.85 1h3dA1 LEU 24 HG 0.07 0.01 -0.25 -0.04 1.64 1.43 1h3dA1 LEU 24 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 1h3dA1 LEU 24 HD23 0.14 -0.03 -0.07 -0.04 0.89 0.89 1h3dA1 LEU 25 H 0.02 0.43 -0.19 -0.55 8.37 8.08 1h3dA1 LEU 25 HA 0.02 0.05 0.07 -0.75 4.35 3.74 1h3dA1 LEU 25 HB2 0.01 0.08 -0.06 -0.04 1.64 1.62 1h3dA1 LEU 25 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1h3dA1 LEU 25 HG 0.03 0.09 0.06 -0.04 1.64 1.78 1h3dA1 LEU 25 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1h3dA1 LEU 25 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1h3dA1 ALA 26 H 0.00 0.39 -0.24 -0.55 8.40 8.01 1h3dA1 ALA 26 HA 0.00 0.08 0.54 -0.75 4.34 4.21 1h3dA1 ALA 26 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1h3dA1 ARG 27 H 0.00 0.65 -0.05 -0.55 8.46 8.52 1h3dA1 ARG 27 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 1h3dA1 ARG 27 HB2 0.01 0.20 0.23 -0.04 1.90 2.31 1h3dA1 ARG 27 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 1h3dA1 ARG 27 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1h3dA1 ARG 27 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 1h3dA1 ARG 27 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1h3dA1 ARG 27 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1h3dA1 CYS 28 H 0.01 0.21 -0.75 -0.55 8.50 7.43 1h3dA1 CYS 28 HA 0.01 0.12 0.69 -0.75 4.58 4.65 1h3dA1 CYS 28 HB2 0.02 -0.00 -0.01 -0.04 2.97 2.93 1h3dA1 CYS 28 HB3 0.01 -0.08 0.06 -0.04 2.97 2.93 1h3dA1 GLY 29 H 0.01 0.81 -0.23 -0.55 8.43 8.48 1h3dA1 GLY 29 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 1h3dA1 GLY 29 HA3 0.00 0.05 0.61 -0.51 4.01 4.16 1h3dA1 ILE 30 H 0.01 0.35 0.26 -0.55 8.25 8.32 1h3dA1 ILE 30 HA 0.00 0.09 0.98 -0.75 4.18 4.51 1h3dA1 ILE 30 HB 0.01 0.21 -0.24 -0.04 1.89 1.82 1h3dA1 ILE 30 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.30 1h3dA1 ILE 30 HG13 0.01 0.11 -0.48 -0.04 1.21 0.80 1h3dA1 ILE 30 HG23 0.00 -0.04 -0.29 -0.04 0.93 0.57 1h3dA1 ILE 30 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 1h3dA1 LYS 31 H 0.00 0.16 0.05 -0.55 8.42 8.08 1h3dA1 LYS 31 HA 0.01 0.12 0.62 -0.75 4.32 4.31 1h3dA1 ILE 32 H 0.01 0.34 0.23 -0.55 8.25 8.28 1h3dA1 ILE 32 HA -0.00 0.01 0.50 -0.75 4.18 3.94 1h3dA1 ILE 32 HB -0.01 0.06 -0.07 -0.04 1.89 1.84 1h3dA1 ILE 32 HG12 -0.01 0.06 -0.19 -0.04 1.49 1.31 1h3dA1 ILE 32 HG13 -0.02 -0.05 -0.84 -0.04 1.21 0.26 1h3dA1 ILE 32 HG23 -0.00 0.16 -0.68 -0.04 0.93 0.37 1h3dA1 ILE 32 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 1h3dA1 ASN 33 H -0.00 0.23 0.12 -0.55 8.53 8.32 1h3dA1 ASN 33 HA 0.01 0.12 0.87 -0.75 4.76 5.01 1h3dA1 ASN 33 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 1h3dA1 ASN 33 HB3 0.00 0.03 0.13 -0.04 2.79 2.91 1h3dA1 ASN 33 HD21 0.04 0.28 0.03 -0.04 7.03 7.34 1h3dA1 ASN 33 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 1h3dA1 LEU 34 H -0.10 0.16 0.15 -0.55 8.37 8.04 1h3dA1 LEU 34 HA -0.13 0.27 0.89 -0.75 4.35 4.62 1h3dA1 LEU 34 HB2 -0.34 -0.02 0.04 -0.04 1.64 1.29 1h3dA1 LEU 34 HB3 -0.23 0.02 0.16 -0.04 1.64 1.56 1h3dA1 LEU 34 HG -0.08 -0.01 -0.38 -0.04 1.64 1.13 1h3dA1 LEU 34 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.77 1h3dA1 LEU 34 HD23 -0.06 0.06 -0.09 -0.04 0.89 0.75 1h3dA1 HIS 35 H -0.05 0.05 -0.08 -0.55 8.41 7.78 1h3dA1 HIS 35 HA -0.01 0.15 0.81 -0.75 4.63 4.83 1h3dA1 HIS 35 HB2 -0.01 -0.02 0.19 -0.04 3.26 3.39 1h3dA1 HIS 35 HB3 -0.01 0.03 0.11 -0.04 3.20 3.29 1h3dA1 HIS 35 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1h3dA1 HIS 35 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1h3dA1 THR 36 H -0.01 0.60 0.03 -0.55 8.28 8.34 1h3dA1 THR 36 HA 0.01 0.06 0.52 -0.75 4.39 4.23 1h3dA1 THR 36 HB 0.00 0.12 -0.24 -0.04 4.32 4.16 1h3dA1 THR 36 HG23 -0.05 0.01 -0.42 -0.04 1.22 0.72 1h3dA1 GLN 37 H 0.00 0.14 0.15 -0.55 8.47 8.21 1h3dA1 GLN 37 HA -0.01 0.24 0.82 -0.75 4.36 4.66 1h3dA1 GLN 37 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1h3dA1 GLN 37 HB3 0.00 0.02 0.14 -0.04 2.02 2.13 1h3dA1 GLN 37 HG2 0.01 0.07 -0.13 -0.04 2.40 2.31 1h3dA1 GLN 37 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 1h3dA1 GLN 37 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1h3dA1 GLN 37 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1h3dA1 ARG 38 H -0.01 -0.06 -0.11 -0.55 8.46 7.73 1h3dA1 ARG 38 HA -0.01 0.07 0.44 -0.75 4.34 4.09 1h3dA1 ARG 38 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1h3dA1 ARG 38 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.75 1h3dA1 ARG 38 HG2 -0.01 -0.23 0.08 -0.04 1.67 1.48 1h3dA1 ARG 38 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 1h3dA1 ARG 38 HD2 -0.01 0.01 -0.18 -0.04 3.22 3.01 1h3dA1 ARG 38 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.18 1h3dA1 LEU 39 H -0.01 0.08 0.19 -0.55 8.37 8.09 1h3dA1 LEU 39 HA -0.02 0.30 0.89 -0.75 4.35 4.77 1h3dA1 LEU 39 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1h3dA1 LEU 39 HB3 -0.01 0.12 0.23 -0.04 1.64 1.94 1h3dA1 LEU 39 HG -0.01 0.06 -0.09 -0.04 1.64 1.57 1h3dA1 LEU 39 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 1h3dA1 LEU 39 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.86 1h3dA1 ILE 40 H -0.01 0.03 -0.04 -0.55 8.25 7.68 1h3dA1 ILE 40 HA -0.01 0.33 1.06 -0.75 4.18 4.81 1h3dA1 ILE 40 HB -0.00 -0.01 -0.06 -0.04 1.89 1.77 1h3dA1 ILE 40 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 1h3dA1 ILE 40 HG13 -0.00 0.08 -0.26 -0.04 1.21 0.98 1h3dA1 ILE 40 HG23 -0.00 -0.03 0.12 -0.04 0.93 0.97 1h3dA1 ILE 40 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.76 1h3dA1 ALA 41 H -0.01 0.49 0.06 -0.55 8.40 8.39 1h3dA1 ALA 41 HA -0.01 0.02 0.47 -0.75 4.34 4.07 1h3dA1 ALA 41 HB3 -0.02 0.01 0.00 -0.04 1.41 1.37 1h3dA1 MET 42 H -0.00 0.10 0.21 -0.55 8.47 8.23 1h3dA1 MET 42 HA -0.00 0.20 0.79 -0.75 4.52 4.75 1h3dA1 MET 42 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1h3dA1 MET 42 HB3 0.00 0.06 0.03 -0.04 2.03 2.08 1h3dA1 MET 42 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 1h3dA1 MET 42 HG3 -0.00 -0.05 0.10 -0.04 2.56 2.57 1h3dA1 MET 42 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 1h3dA1 ALA 43 H 0.00 0.65 0.39 -0.55 8.40 8.89 1h3dA1 ALA 43 HA -0.00 0.00 0.68 -0.75 4.34 4.27 1h3dA1 ALA 43 HB3 0.00 0.00 0.14 -0.04 1.41 1.52 1h3dA1 GLU 44 H 0.00 0.32 0.16 -0.55 8.60 8.53 1h3dA1 GLU 44 HA 0.00 0.08 0.12 -0.75 4.29 3.74 1h3dA1 GLU 44 HB2 0.00 -0.06 -0.04 -0.04 2.09 1.96 1h3dA1 GLU 44 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1h3dA1 GLU 44 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1h3dA1 GLU 44 HG3 0.00 0.05 0.02 -0.04 2.34 2.36 1h3dA1 ASN 45 H 0.00 0.04 -0.43 -0.55 8.53 7.60 1h3dA1 ASN 45 HA 0.00 0.17 0.83 -0.75 4.76 5.01 1h3dA1 ASN 45 HB2 0.00 0.01 -0.03 -0.04 2.88 2.83 1h3dA1 ASN 45 HB3 0.00 0.05 -0.02 -0.04 2.79 2.79 1h3dA1 ASN 45 HD21 0.00 -0.08 0.01 -0.04 7.03 6.91 1h3dA1 ASN 45 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 1h3dA1 MET 46 H 0.00 0.02 0.13 -0.55 8.47 8.07 1h3dA1 MET 46 HA 0.00 0.12 0.50 -0.75 4.52 4.38 1h3dA1 MET 46 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1h3dA1 MET 46 HB3 0.00 0.03 0.02 -0.04 2.03 2.05 1h3dA1 MET 46 HG2 0.00 0.03 0.05 -0.04 2.63 2.68 1h3dA1 MET 46 HG3 0.00 -0.10 0.15 -0.04 2.56 2.57 1h3dA1 MET 46 HE3 0.00 0.03 0.05 -0.04 2.10 2.15 1h3dA1 PRO 47 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1h3dA1 PRO 47 HB2 0.00 -0.11 0.30 -0.04 2.28 2.44 1h3dA1 PRO 47 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1h3dA1 PRO 47 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 1h3dA1 PRO 47 HG3 0.00 0.10 0.12 -0.04 2.03 2.20 1h3dA1 PRO 47 HD2 0.00 0.06 0.08 -0.04 3.68 3.78 1h3dA1 PRO 47 HD3 0.00 0.13 0.25 -0.04 3.65 4.00 1h3dA1 ILE 48 H 0.00 0.60 0.19 -0.55 8.25 8.49 1h3dA1 ILE 48 HA 0.01 0.25 1.11 -0.75 4.18 4.79 1h3dA1 ILE 48 HB 0.00 -0.01 -0.06 -0.04 1.89 1.79 1h3dA1 ILE 48 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 1h3dA1 ILE 48 HG13 0.01 -0.09 -0.62 -0.04 1.21 0.46 1h3dA1 ILE 48 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.55 1h3dA1 ILE 48 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1h3dA1 ASP 49 H 0.00 0.89 0.33 -0.55 8.40 9.07 1h3dA1 ASP 49 HA 0.00 0.25 0.97 -0.75 4.63 5.10 1h3dA1 ASP 49 HB2 0.00 0.07 0.15 -0.04 2.71 2.88 1h3dA1 ASP 49 HB3 0.00 -0.03 -0.14 -0.04 2.70 2.49 1h3dA1 ILE 50 H -0.00 0.92 0.25 -0.55 8.25 8.87 1h3dA1 ILE 50 HA 0.00 0.32 1.20 -0.75 4.18 4.95 1h3dA1 ILE 50 HB -0.01 -0.04 0.07 -0.04 1.89 1.86 1h3dA1 ILE 50 HG12 -0.00 -0.05 -0.44 -0.04 1.49 0.96 1h3dA1 ILE 50 HG13 -0.00 -0.02 -0.18 -0.04 1.21 0.97 1h3dA1 ILE 50 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 1h3dA1 ILE 50 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 1h3dA1 LEU 51 H -0.00 0.43 0.15 -0.55 8.37 8.40 1h3dA1 LEU 51 HA -0.01 0.24 0.91 -0.75 4.35 4.75 1h3dA1 LEU 51 HB2 -0.00 -0.12 0.06 -0.04 1.64 1.53 1h3dA1 LEU 51 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.58 1h3dA1 LEU 51 HG 0.00 -0.04 -0.15 -0.04 1.64 1.41 1h3dA1 LEU 51 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 1h3dA1 LEU 51 HD23 0.00 0.02 -0.28 -0.04 0.89 0.59 1h3dA1 ARG 52 H -0.01 0.89 0.39 -0.55 8.46 9.17 1h3dA1 ARG 52 HA -0.01 0.23 0.70 -0.75 4.34 4.51 1h3dA1 ARG 52 HB2 -0.02 -0.01 0.26 -0.04 1.90 2.09 1h3dA1 ARG 52 HB3 -0.02 -0.09 0.05 -0.04 1.80 1.70 1h3dA1 ARG 52 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.58 1h3dA1 ARG 52 HG3 -0.02 -0.05 -0.21 -0.04 1.67 1.35 1h3dA1 ARG 52 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1h3dA1 ARG 52 HD3 -0.02 0.04 0.07 -0.04 3.22 3.27 1h3dA1 VAL 53 H -0.00 0.66 0.30 -0.55 8.24 8.64 1h3dA1 VAL 53 HA -0.01 0.25 0.98 -0.75 4.13 4.60 1h3dA1 VAL 53 HB -0.00 -0.11 0.06 -0.04 2.12 2.02 1h3dA1 VAL 53 HG13 -0.00 0.03 -0.44 -0.04 0.97 0.52 1h3dA1 VAL 53 HG23 -0.00 0.03 -0.27 -0.04 0.95 0.67 1h3dA1 ARG 54 H -0.00 0.22 0.14 -0.55 8.46 8.27 1h3dA1 ARG 54 HA 0.00 0.06 0.78 -0.75 4.34 4.42 1h3dA1 ARG 54 HB2 -0.00 0.12 0.17 -0.04 1.90 2.15 1h3dA1 ARG 54 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.74 1h3dA1 ARG 54 HG2 0.00 -0.12 0.16 -0.04 1.67 1.68 1h3dA1 ARG 54 HG3 -0.00 0.10 0.09 -0.04 1.67 1.82 1h3dA1 ARG 54 HD2 -0.00 0.10 0.04 -0.04 3.22 3.31 1h3dA1 ARG 54 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 1h3dA1 ASP 55 H 0.01 0.17 0.24 -0.55 8.40 8.28 1h3dA1 ASP 55 HA 0.01 0.12 0.32 -0.75 4.63 4.32 1h3dA1 ASP 55 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 1h3dA1 ASP 55 HB3 0.02 -0.02 0.19 -0.04 2.70 2.85 1h3dA1 ASP 56 H 0.01 0.06 -0.16 -0.55 8.40 7.76 1h3dA1 ASP 56 HA 0.00 0.05 0.39 -0.75 4.63 4.32 1h3dA1 ASP 56 HB2 -0.01 -0.06 0.00 -0.04 2.71 2.60 1h3dA1 ASP 56 HB3 -0.01 0.10 -0.08 -0.04 2.70 2.67 1h3dA1 ASP 57 H -0.01 0.63 -0.45 -0.55 8.40 8.02 1h3dA1 ASP 57 HA -0.02 0.18 0.78 -0.75 4.63 4.82 1h3dA1 ASP 57 HB2 -0.01 0.06 0.09 -0.04 2.71 2.80 1h3dA1 ASP 57 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 1h3dA1 ILE 58 H -0.01 0.50 -0.18 -0.55 8.25 8.00 1h3dA1 ILE 58 HA -0.02 0.04 0.05 -0.75 4.18 3.50 1h3dA1 ILE 58 HB -0.02 0.06 0.07 -0.04 1.89 1.96 1h3dA1 ILE 58 HG12 -0.01 0.00 -0.24 -0.04 1.49 1.21 1h3dA1 ILE 58 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.04 1h3dA1 ILE 58 HG23 -0.03 0.02 -0.27 -0.04 0.93 0.60 1h3dA1 ILE 58 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1h3dA1 PRO 59 HA -0.15 0.06 0.25 -0.51 4.44 4.09 1h3dA1 PRO 59 HB2 -0.06 -0.02 0.02 -0.04 2.28 2.19 1h3dA1 PRO 59 HB3 -0.12 0.10 0.02 -0.04 2.02 1.99 1h3dA1 PRO 59 HG2 -0.04 0.14 -0.13 -0.04 2.03 1.96 1h3dA1 PRO 59 HG3 -0.07 -0.06 -0.10 -0.04 2.03 1.76 1h3dA1 PRO 59 HD2 -0.03 0.21 -0.30 -0.04 3.68 3.51 1h3dA1 PRO 59 HD3 -0.03 0.09 0.05 -0.04 3.65 3.72 1h3dA1 GLY 60 H -0.04 0.16 -0.26 -0.55 8.43 7.74 1h3dA1 GLY 60 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 1h3dA1 GLY 60 HA3 -0.02 0.08 0.20 -0.51 4.01 3.75 1h3dA1 LEU 61 H -0.02 0.50 -0.11 -0.55 8.37 8.19 1h3dA1 LEU 61 HA -0.01 0.01 0.38 -0.75 4.35 3.98 1h3dA1 LEU 61 HB2 -0.02 0.08 0.04 -0.04 1.64 1.70 1h3dA1 LEU 61 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.42 1h3dA1 LEU 61 HG -0.01 0.24 0.06 -0.04 1.64 1.88 1h3dA1 LEU 61 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.66 1h3dA1 LEU 61 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1h3dA1 VAL 62 H -0.04 0.58 -0.24 -0.55 8.24 7.99 1h3dA1 VAL 62 HA -0.01 0.06 0.37 -0.75 4.13 3.80 1h3dA1 VAL 62 HB -0.10 0.15 0.09 -0.04 2.12 2.21 1h3dA1 VAL 62 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.53 1h3dA1 VAL 62 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.64 1h3dA1 MET 63 H -0.04 0.68 0.09 -0.55 8.47 8.65 1h3dA1 MET 63 HA 0.02 0.16 0.45 -0.75 4.52 4.39 1h3dA1 MET 63 HB2 -0.01 -0.00 -0.00 -0.04 2.15 2.10 1h3dA1 MET 63 HB3 0.02 -0.13 0.13 -0.04 2.03 2.01 1h3dA1 MET 63 HG2 0.06 -0.01 -0.16 -0.04 2.63 2.49 1h3dA1 MET 63 HG3 -0.08 0.34 -0.12 -0.04 2.56 2.66 1h3dA1 MET 63 HE3 0.03 0.01 -0.16 -0.04 2.10 1.94 1h3dA1 ASP 64 H -0.01 0.45 -0.43 -0.55 8.40 7.87 1h3dA1 ASP 64 HA -0.00 0.16 0.96 -0.75 4.63 4.99 1h3dA1 ASP 64 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.71 1h3dA1 ASP 64 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.76 1h3dA1 GLY 65 H 0.00 0.46 -0.13 -0.55 8.43 8.22 1h3dA1 GLY 65 HA2 0.02 0.09 0.47 -0.51 4.01 4.08 1h3dA1 GLY 65 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 1h3dA1 VAL 66 H 0.00 0.30 -0.17 -0.55 8.24 7.83 1h3dA1 VAL 66 HA 0.00 0.12 0.48 -0.75 4.13 3.98 1h3dA1 VAL 66 HB -0.00 0.01 0.07 -0.04 2.12 2.16 1h3dA1 VAL 66 HG13 -0.00 -0.04 -0.12 -0.04 0.97 0.77 1h3dA1 VAL 66 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 1h3dA1 VAL 67 H 0.01 0.32 -0.28 -0.55 8.24 7.74 1h3dA1 VAL 67 HA 0.01 0.11 0.46 -0.75 4.13 3.95 1h3dA1 VAL 67 HB 0.01 0.07 0.00 -0.04 2.12 2.16 1h3dA1 VAL 67 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1h3dA1 VAL 67 HG23 -0.00 -0.03 -0.40 -0.04 0.95 0.48 1h3dA1 ASP 68 H 0.02 0.34 0.34 -0.55 8.40 8.55 1h3dA1 ASP 68 HA 0.03 0.27 1.14 -0.75 4.63 5.32 1h3dA1 ASP 68 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 1h3dA1 ASP 68 HB3 0.04 -0.00 0.13 -0.04 2.70 2.82 1h3dA1 LEU 69 H 0.02 0.55 0.41 -0.55 8.37 8.80 1h3dA1 LEU 69 HA 0.03 0.52 1.16 -0.75 4.35 5.31 1h3dA1 LEU 69 HB2 0.02 -0.09 -0.01 -0.04 1.64 1.52 1h3dA1 LEU 69 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 1h3dA1 LEU 69 HG 0.03 -0.12 -0.32 -0.04 1.64 1.19 1h3dA1 LEU 69 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1h3dA1 LEU 69 HD23 0.05 0.07 -0.04 -0.04 0.89 0.93 1h3dA1 GLY 70 H 0.01 0.47 0.36 -0.55 8.43 8.73 1h3dA1 GLY 70 HA2 0.01 0.21 0.93 -0.51 4.01 4.64 1h3dA1 GLY 70 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.73 1h3dA1 ILE 71 H 0.02 0.58 0.29 -0.55 8.25 8.59 1h3dA1 ILE 71 HA 0.01 0.38 1.06 -0.75 4.18 4.88 1h3dA1 ILE 71 HB 0.06 -0.04 0.21 -0.04 1.89 2.08 1h3dA1 ILE 71 HG12 0.05 0.05 -0.06 -0.04 1.49 1.49 1h3dA1 ILE 71 HG13 0.04 -0.04 -0.30 -0.04 1.21 0.87 1h3dA1 ILE 71 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 1h3dA1 ILE 71 HD13 0.09 0.00 -0.09 -0.04 0.88 0.85 1h3dA1 ILE 72 H -0.01 0.68 0.31 -0.55 8.25 8.69 1h3dA1 ILE 72 HA 0.03 0.00 0.73 -0.75 4.18 4.19 1h3dA1 ILE 72 HB -0.01 0.08 -0.30 -0.04 1.89 1.61 1h3dA1 ILE 72 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 1h3dA1 ILE 72 HG13 0.00 0.06 -0.06 -0.04 1.21 1.17 1h3dA1 ILE 72 HG23 -0.06 0.02 -0.26 -0.04 0.93 0.59 1h3dA1 ILE 72 HD13 0.01 -0.01 0.08 -0.04 0.88 0.92 1h3dA1 GLY 73 H 0.03 0.08 0.14 -0.55 8.43 8.13 1h3dA1 GLY 73 HA2 0.00 0.19 0.53 -0.51 4.01 4.22 1h3dA1 GLY 73 HA3 0.03 0.00 0.23 -0.51 4.01 3.77 1h3dA1 GLU 74 H 0.03 0.52 0.20 -0.55 8.60 8.80 1h3dA1 GLU 74 HA 0.07 0.10 0.26 -0.75 4.29 3.96 1h3dA1 GLU 74 HB2 0.07 -0.17 0.27 -0.04 2.09 2.22 1h3dA1 GLU 74 HB3 0.21 0.08 0.03 -0.04 1.99 2.27 1h3dA1 GLU 74 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 1h3dA1 GLU 74 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 1h3dA1 ASN 75 H 0.12 0.07 -0.18 -0.55 8.53 8.00 1h3dA1 ASN 75 HA -0.14 0.12 0.29 -0.75 4.76 4.28 1h3dA1 ASN 75 HB2 -0.39 0.04 -0.03 -0.04 2.88 2.45 1h3dA1 ASN 75 HB3 0.02 0.05 -0.03 -0.04 2.79 2.78 1h3dA1 ASN 75 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.91 1h3dA1 ASN 75 HD22 -0.74 0.02 -0.10 -0.04 7.74 6.88 1h3dA1 VAL 76 H 0.05 0.09 -0.21 -0.55 8.24 7.62 1h3dA1 VAL 76 HA 0.15 0.04 0.30 -0.75 4.13 3.86 1h3dA1 VAL 76 HB 0.04 0.07 0.06 -0.04 2.12 2.25 1h3dA1 VAL 76 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 1h3dA1 VAL 76 HG23 0.12 -0.03 0.01 -0.04 0.95 1.01 1h3dA1 LEU 77 H 0.02 0.43 -0.28 -0.55 8.37 7.99 1h3dA1 LEU 77 HA -0.06 0.03 0.33 -0.75 4.35 3.90 1h3dA1 LEU 77 HB2 -0.08 -0.04 -0.11 -0.04 1.64 1.37 1h3dA1 LEU 77 HB3 0.00 0.10 0.00 -0.04 1.64 1.70 1h3dA1 LEU 77 HG -0.02 0.03 -0.50 -0.04 1.64 1.11 1h3dA1 LEU 77 HD13 -0.58 -0.01 -0.09 -0.04 0.93 0.21 1h3dA1 LEU 77 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.55 1h3dA1 GLU 78 H 0.03 0.64 -0.05 -0.55 8.60 8.67 1h3dA1 GLU 78 HA 0.07 0.09 0.41 -0.75 4.29 4.10 1h3dA1 GLU 78 HB2 0.09 0.14 0.09 -0.04 2.09 2.36 1h3dA1 GLU 78 HB3 -0.08 -0.02 -0.03 -0.04 1.99 1.82 1h3dA1 GLU 78 HG2 0.03 0.00 -0.05 -0.04 2.34 2.29 1h3dA1 GLU 78 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 1h3dA1 GLU 79 H 0.01 0.52 -0.18 -0.55 8.60 8.40 1h3dA1 GLU 79 HA 0.02 0.01 0.42 -0.75 4.29 3.99 1h3dA1 GLU 79 HB2 0.18 -0.06 0.07 -0.04 2.09 2.23 1h3dA1 GLU 79 HB3 0.11 0.10 0.12 -0.04 1.99 2.28 1h3dA1 GLU 79 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1h3dA1 GLU 79 HG3 0.03 0.05 -0.17 -0.04 2.34 2.22 1h3dA1 GLU 80 H -0.01 0.43 -0.24 -0.55 8.60 8.23 1h3dA1 GLU 80 HA -0.09 0.03 0.37 -0.75 4.29 3.85 1h3dA1 GLU 80 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1h3dA1 GLU 80 HB3 -0.04 0.11 0.12 -0.04 1.99 2.14 1h3dA1 GLU 80 HG2 -0.04 -0.09 -0.02 -0.04 2.34 2.15 1h3dA1 GLU 80 HG3 -0.04 0.04 -0.21 -0.04 2.34 2.10 1h3dA1 LEU 81 H -0.00 0.36 -0.27 -0.55 8.37 7.91 1h3dA1 LEU 81 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1h3dA1 LEU 81 HB2 0.16 0.03 0.06 -0.04 1.64 1.85 1h3dA1 LEU 81 HB3 0.07 0.06 0.14 -0.04 1.64 1.87 1h3dA1 LEU 81 HG 0.04 0.01 -0.38 -0.04 1.64 1.26 1h3dA1 LEU 81 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1h3dA1 LEU 81 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 1h3dA1 LEU 82 H -0.04 0.45 -0.24 -0.55 8.37 7.99 1h3dA1 LEU 82 HA -0.01 0.09 0.37 -0.75 4.35 4.05 1h3dA1 LEU 82 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 1h3dA1 LEU 82 HB3 0.10 -0.01 0.00 -0.04 1.64 1.69 1h3dA1 LEU 82 HG 0.03 0.11 0.05 -0.04 1.64 1.78 1h3dA1 LEU 82 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1h3dA1 LEU 82 HD23 0.05 0.00 -0.04 -0.04 0.89 0.87 1h3dA1 ASN 83 H -0.32 0.38 -0.22 -0.55 8.53 7.83 1h3dA1 ASN 83 HA -0.68 0.02 0.39 -0.75 4.76 3.73 1h3dA1 ASN 83 HB2 -0.41 0.03 0.12 -0.04 2.88 2.58 1h3dA1 ASN 83 HB3 -0.17 0.13 0.17 -0.04 2.79 2.88 1h3dA1 ASN 83 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 1h3dA1 ASN 83 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.61 1h3dA1 ARG 84 H -0.09 0.49 -0.16 -0.55 8.46 8.14 1h3dA1 ARG 84 HA -0.03 0.02 0.37 -0.75 4.34 3.95 1h3dA1 ARG 84 HB2 -0.02 0.12 0.13 -0.04 1.90 2.10 1h3dA1 ARG 84 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.67 1h3dA1 ARG 84 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.56 1h3dA1 ARG 84 HG3 -0.04 0.19 0.08 -0.04 1.67 1.87 1h3dA1 ARG 84 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 1h3dA1 ARG 84 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1h3dA1 ARG 85 H -0.02 0.61 -0.06 -0.55 8.46 8.43 1h3dA1 ARG 85 HA 0.00 0.22 0.39 -0.75 4.34 4.19 1h3dA1 ARG 85 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1h3dA1 ARG 85 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1h3dA1 ARG 85 HG2 0.00 0.12 0.07 -0.04 1.67 1.81 1h3dA1 ARG 85 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 1h3dA1 ARG 85 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1h3dA1 ARG 85 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1h3dA1 ALA 86 H -0.00 0.44 -0.54 -0.55 8.40 7.75 1h3dA1 ALA 86 HA 0.04 0.07 0.58 -0.75 4.34 4.28 1h3dA1 ALA 86 HB3 0.13 -0.02 0.11 -0.04 1.41 1.59 1h3dA1 GLN 87 H 0.01 0.52 -0.28 -0.55 8.47 8.17 1h3dA1 GLN 87 HA 0.02 0.06 0.64 -0.75 4.36 4.32 1h3dA1 GLN 87 HB2 -0.00 0.06 0.21 -0.04 2.15 2.38 1h3dA1 GLN 87 HB3 0.00 -0.08 0.13 -0.04 2.02 2.04 1h3dA1 GLN 87 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1h3dA1 GLN 87 HG3 0.02 0.04 -0.04 -0.04 2.39 2.37 1h3dA1 GLN 87 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1h3dA1 GLN 87 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1h3dA1 GLY 88 H 0.01 0.37 -0.37 -0.55 8.43 7.89 1h3dA1 GLY 88 HA2 0.01 0.04 0.30 -0.51 4.01 3.84 1h3dA1 GLY 88 HA3 0.00 0.07 0.67 -0.51 4.01 4.24 1h3dA1 GLU 89 H -0.00 0.25 -0.17 -0.55 8.60 8.13 1h3dA1 GLU 89 HA -0.00 0.14 0.45 -0.75 4.29 4.12 1h3dA1 GLU 89 HB2 -0.00 -0.05 -0.07 -0.04 2.09 1.92 1h3dA1 GLU 89 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.94 1h3dA1 GLU 89 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1h3dA1 GLU 89 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.21 1h3dA1 ASP 90 H -0.00 0.08 0.01 -0.55 8.40 7.94 1h3dA1 ASP 90 HA -0.01 0.21 0.75 -0.75 4.63 4.82 1h3dA1 ASP 90 HB2 -0.01 0.04 -0.08 -0.04 2.71 2.62 1h3dA1 ASP 90 HB3 -0.01 -0.05 0.15 -0.04 2.70 2.74 1h3dA1 PRO 91 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1h3dA1 PRO 91 HB2 0.09 0.00 -0.10 -0.04 2.28 2.23 1h3dA1 PRO 91 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1h3dA1 PRO 91 HG2 0.02 0.07 0.04 -0.04 2.03 2.13 1h3dA1 PRO 91 HG3 0.01 -0.03 0.02 -0.04 2.03 1.98 1h3dA1 PRO 91 HD2 0.00 0.28 -0.26 -0.04 3.68 3.66 1h3dA1 PRO 91 HD3 -0.00 -0.02 -0.29 -0.04 3.65 3.29 1h3dA1 ARG 92 H 0.01 0.23 0.27 -0.55 8.46 8.42 1h3dA1 ARG 92 HA -0.12 0.16 0.94 -0.75 4.34 4.56 1h3dA1 TYR 93 H -0.39 0.27 0.16 -0.55 8.29 7.78 1h3dA1 TYR 93 HA -0.30 0.16 0.31 -0.75 4.56 3.97 1h3dA1 TYR 93 HB2 -0.06 0.08 0.01 -0.04 3.06 3.05 1h3dA1 TYR 93 HB3 -0.08 0.14 -0.13 -0.04 2.98 2.87 1h3dA1 TYR 93 HD2 -0.03 0.03 -0.50 -0.04 7.15 6.60 1h3dA1 TYR 93 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 1h3dA1 PHE 94 H 0.07 0.62 0.18 -0.55 8.34 8.65 1h3dA1 PHE 94 HA 0.01 0.18 0.98 -0.75 4.62 5.03 1h3dA1 PHE 94 HB2 0.05 -0.06 0.07 -0.04 3.15 3.17 1h3dA1 PHE 94 HB3 0.03 0.05 -0.03 -0.04 3.06 3.07 1h3dA1 PHE 94 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 1h3dA1 PHE 94 HE2 0.00 0.05 0.02 -0.04 7.38 7.41 1h3dA1 PHE 94 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1h3dA1 THR 95 H 0.16 0.23 0.11 -0.55 8.28 8.23 1h3dA1 THR 95 HA 0.18 0.08 0.77 -0.75 4.39 4.67 1h3dA1 THR 95 HB 0.09 0.04 0.14 -0.04 4.32 4.55 1h3dA1 THR 95 HG23 0.07 -0.02 -0.19 -0.04 1.22 1.04 1h3dA1 LEU 96 H 0.09 0.51 0.37 -0.55 8.37 8.80 1h3dA1 LEU 96 HA 0.05 0.09 0.56 -0.75 4.35 4.29 1h3dA1 LEU 96 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1h3dA1 LEU 96 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 1h3dA1 LEU 96 HG 0.08 -0.03 -0.10 -0.04 1.64 1.55 1h3dA1 LEU 96 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1h3dA1 LEU 96 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1h3dA1 ARG 97 H 0.04 0.18 0.04 -0.55 8.46 8.16 1h3dA1 ARG 97 HA 0.01 0.06 0.50 -0.75 4.34 4.16 1h3dA1 ARG 97 HB2 0.00 0.17 0.08 -0.04 1.90 2.12 1h3dA1 ARG 97 HB3 0.01 -0.11 -0.62 -0.04 1.80 1.04 1h3dA1 ARG 97 HG2 -0.02 -0.21 -0.53 -0.04 1.67 0.86 1h3dA1 ARG 97 HG3 -0.02 0.21 -0.37 -0.04 1.67 1.45 1h3dA1 ARG 97 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.12 1h3dA1 ARG 97 HD3 -0.01 -0.08 -0.18 -0.04 3.22 2.91 1h3dA1 ARG 98 H -0.01 0.20 0.15 -0.55 8.46 8.24 1h3dA1 ARG 98 HA -0.05 0.01 0.86 -0.75 4.34 4.41 1h3dA1 ARG 98 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 1h3dA1 ARG 98 HB3 -0.03 0.05 0.17 -0.04 1.80 1.94 1h3dA1 ARG 98 HG2 -0.06 0.17 -0.08 -0.04 1.67 1.66 1h3dA1 ARG 98 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.55 1h3dA1 ARG 98 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 1h3dA1 ARG 98 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.18 1h3dA1 LEU 99 H -0.16 0.58 0.41 -0.55 8.37 8.66 1h3dA1 LEU 99 HA -0.12 0.22 0.64 -0.75 4.35 4.33 1h3dA1 LEU 99 HB2 -0.64 -0.01 -0.01 -0.04 1.64 0.93 1h3dA1 LEU 99 HB3 -0.46 -0.14 0.11 -0.04 1.64 1.11 1h3dA1 LEU 99 HG -0.16 -0.06 -0.13 -0.04 1.64 1.25 1h3dA1 LEU 99 HD13 -0.20 -0.02 -0.23 -0.04 0.93 0.43 1h3dA1 LEU 99 HD23 -0.06 0.04 -0.17 -0.04 0.89 0.66 1h3dA1 ASP 100 H -0.15 0.13 0.07 -0.55 8.40 7.90 1h3dA1 ASP 100 HA -0.05 0.28 1.01 -0.75 4.63 5.11 1h3dA1 ASP 100 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 1h3dA1 ASP 100 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 1h3dA1 PHE 101 H -0.39 0.25 -0.21 -0.55 8.34 7.44 1h3dA1 PHE 101 HA -0.00 0.16 0.62 -0.75 4.62 4.64 1h3dA1 PHE 101 HB2 0.00 -0.09 0.15 -0.04 3.15 3.17 1h3dA1 PHE 101 HB3 0.00 0.23 -0.08 -0.04 3.06 3.17 1h3dA1 PHE 101 HD2 0.00 0.04 -0.32 -0.04 7.28 6.96 1h3dA1 PHE 101 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 1h3dA1 PHE 101 HZ 0.00 0.03 -0.20 -0.04 7.32 7.12 1h3dA1 GLY 102 H 0.25 0.24 0.17 -0.55 8.43 8.54 1h3dA1 GLY 102 HA2 0.17 0.06 0.30 -0.51 4.01 4.02 1h3dA1 GLY 102 HA3 0.13 -0.02 0.70 -0.51 4.01 4.31 1h3dA1 GLY 103 H 0.06 0.03 -0.08 -0.55 8.43 7.89 1h3dA1 GLY 103 HA2 -0.00 0.32 0.41 -0.51 4.01 4.22 1h3dA1 GLY 103 HA3 0.01 0.03 0.35 -0.51 4.01 3.90 1h3dA1 CYS 104 H -0.01 0.47 0.42 -0.55 8.50 8.82 1h3dA1 CYS 104 HA -0.00 0.10 0.44 -0.75 4.58 4.36 1h3dA1 CYS 104 HB2 -0.00 -0.08 0.18 -0.04 2.97 3.03 1h3dA1 CYS 104 HB3 0.01 0.22 0.16 -0.04 2.97 3.33 1h3dA1 ARG 105 H -0.02 0.31 0.32 -0.55 8.46 8.52 1h3dA1 ARG 105 HA -0.03 0.25 1.26 -0.75 4.34 5.07 1h3dA1 ARG 105 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 1h3dA1 ARG 105 HB3 -0.03 0.00 -0.12 -0.04 1.80 1.61 1h3dA1 ARG 105 HG2 -0.03 0.11 0.15 -0.04 1.67 1.87 1h3dA1 ARG 105 HG3 -0.04 -0.07 -0.16 -0.04 1.67 1.36 1h3dA1 ARG 105 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 1h3dA1 ARG 105 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.14 1h3dA1 LEU 106 H -0.01 0.77 0.40 -0.55 8.37 8.98 1h3dA1 LEU 106 HA -0.07 0.15 0.70 -0.75 4.35 4.37 1h3dA1 LEU 106 HB2 -0.12 -0.05 -0.03 -0.04 1.64 1.39 1h3dA1 LEU 106 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.71 1h3dA1 LEU 106 HG -0.10 0.04 -0.26 -0.04 1.64 1.28 1h3dA1 LEU 106 HD13 -0.12 0.00 -0.25 -0.04 0.93 0.53 1h3dA1 LEU 106 HD23 -0.23 -0.00 -0.13 -0.04 0.89 0.49 1h3dA1 SER 107 H -0.07 0.49 0.30 -0.55 8.46 8.63 1h3dA1 SER 107 HA -0.13 0.13 1.19 -0.75 4.49 4.92 1h3dA1 SER 107 HB2 -0.09 -0.02 -0.07 -0.04 3.95 3.73 1h3dA1 SER 107 HB3 -0.12 0.03 -0.09 -0.04 3.93 3.71 1h3dA1 LEU 108 H -0.17 0.72 0.38 -0.55 8.37 8.75 1h3dA1 LEU 108 HA -0.13 0.23 0.90 -0.75 4.35 4.59 1h3dA1 LEU 108 HB2 -0.22 -0.07 0.17 -0.04 1.64 1.48 1h3dA1 LEU 108 HB3 -0.24 0.09 -0.05 -0.04 1.64 1.40 1h3dA1 LEU 108 HG -0.15 -0.09 -0.02 -0.04 1.64 1.33 1h3dA1 LEU 108 HD13 0.11 0.01 -0.08 -0.04 0.93 0.93 1h3dA1 LEU 108 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 1h3dA1 ALA 109 H -0.13 0.74 0.39 -0.55 8.40 8.86 1h3dA1 ALA 109 HA -0.23 0.29 0.84 -0.75 4.34 4.49 1h3dA1 ALA 109 HB3 -0.09 -0.06 -0.24 -0.04 1.41 0.98 1h3dA1 THR 110 H -0.15 0.57 0.28 -0.55 8.28 8.43 1h3dA1 THR 110 HA -0.03 0.19 0.99 -0.75 4.39 4.78 1h3dA1 THR 110 HB 0.03 0.14 0.03 -0.04 4.32 4.49 1h3dA1 THR 110 HG23 -0.05 -0.04 -0.31 -0.04 1.22 0.78 1h3dA1 PRO 111 HA -0.01 0.25 0.62 -0.51 4.44 4.80 1h3dA1 PRO 111 HB2 0.02 -0.03 0.07 -0.04 2.28 2.31 1h3dA1 PRO 111 HB3 0.01 0.03 0.12 -0.04 2.02 2.15 1h3dA1 PRO 111 HG2 0.02 0.07 0.13 -0.04 2.03 2.22 1h3dA1 PRO 111 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 1h3dA1 PRO 111 HD2 0.03 0.13 0.27 -0.04 3.68 4.07 1h3dA1 PRO 111 HD3 0.01 0.18 0.34 -0.04 3.65 4.14 1h3dA1 VAL 112 H -0.01 0.68 0.35 -0.55 8.24 8.72 1h3dA1 VAL 112 HA -0.01 0.08 0.36 -0.75 4.13 3.80 1h3dA1 VAL 112 HB -0.00 -0.02 -0.05 -0.04 2.12 2.00 1h3dA1 VAL 112 HG13 -0.01 0.02 -0.34 -0.04 0.97 0.59 1h3dA1 VAL 112 HG23 0.00 0.05 0.02 -0.04 0.95 0.99 1h3dA1 ASP 113 H 0.01 0.10 -0.15 -0.55 8.40 7.81 1h3dA1 ASP 113 HA 0.02 0.12 0.53 -0.75 4.63 4.54 1h3dA1 ASP 113 HB2 0.01 0.00 0.08 -0.04 2.71 2.76 1h3dA1 ASP 113 HB3 0.02 0.00 0.18 -0.04 2.70 2.86 1h3dA1 GLU 114 H 0.03 0.51 -0.76 -0.55 8.60 7.84 1h3dA1 GLU 114 HA 0.05 0.09 0.82 -0.75 4.29 4.49 1h3dA1 GLU 114 HB2 0.07 0.02 0.03 -0.04 2.09 2.16 1h3dA1 GLU 114 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.93 1h3dA1 GLU 114 HG2 0.04 0.23 0.05 -0.04 2.34 2.62 1h3dA1 GLU 114 HG3 0.09 -0.03 -0.06 -0.04 2.34 2.30 1h3dA1 ALA 115 H 0.06 0.09 0.09 -0.55 8.40 8.09 1h3dA1 ALA 115 HA 0.12 0.12 0.55 -0.75 4.34 4.38 1h3dA1 ALA 115 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 1h3dA1 TRP 116 H 0.26 0.16 0.19 -0.55 7.97 8.04 1h3dA1 TRP 116 HA 0.01 0.16 0.73 -0.75 4.62 4.77 1h3dA1 TRP 116 HB2 0.00 0.12 -0.08 -0.04 3.23 3.23 1h3dA1 TRP 116 HB3 0.00 0.01 0.15 -0.04 3.23 3.35 1h3dA1 TRP 116 HD1 0.01 0.04 -0.06 -0.04 7.22 7.16 1h3dA1 TRP 116 HE1 0.01 0.08 -0.02 -0.04 10.20 10.23 1h3dA1 TRP 116 HE3 0.01 0.11 -0.14 -0.04 7.59 7.52 1h3dA1 TRP 116 HZ2 0.03 0.00 -0.18 -0.04 7.44 7.25 1h3dA1 TRP 116 HZ3 0.01 0.05 -0.22 -0.04 7.13 6.93 1h3dA1 TRP 116 HH2 0.02 -0.01 -0.26 -0.04 7.19 6.90 1h3dA1 ASP 117 H -0.60 0.22 0.08 -0.55 8.40 7.55 1h3dA1 ASP 117 HA -0.34 0.21 0.92 -0.75 4.63 4.66 1h3dA1 ASP 117 HB2 -0.21 -0.01 0.22 -0.04 2.71 2.67 1h3dA1 ASP 117 HB3 -0.14 0.04 0.01 -0.04 2.70 2.58 1h3dA1 GLY 118 H -2.67 0.09 -0.09 -0.55 8.43 5.22 1h3dA1 GLY 118 HA2 -0.45 0.08 0.32 -0.51 4.01 3.45 1h3dA1 GLY 118 HA3 -0.41 0.17 0.53 -0.51 4.01 3.79 1h3dA1 PRO 119 HA 0.21 0.07 0.25 -0.51 4.44 4.46 1h3dA1 PRO 119 HB2 0.05 0.10 -0.07 -0.04 2.28 2.33 1h3dA1 PRO 119 HB3 0.23 0.03 0.00 -0.04 2.02 2.25 1h3dA1 PRO 119 HG2 0.15 0.10 0.05 -0.04 2.03 2.30 1h3dA1 PRO 119 HG3 0.38 0.02 0.03 -0.04 2.03 2.43 1h3dA1 PRO 119 HD2 -0.02 0.16 0.18 -0.04 3.68 3.96 1h3dA1 PRO 119 HD3 0.16 0.11 0.20 -0.04 3.65 4.08 1h3dA1 LEU 120 H -0.12 0.16 -0.18 -0.55 8.37 7.69 1h3dA1 LEU 120 HA -0.03 0.08 0.38 -0.75 4.35 4.03 1h3dA1 LEU 120 HB2 -0.11 0.00 0.07 -0.04 1.64 1.56 1h3dA1 LEU 120 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 1h3dA1 LEU 120 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 1h3dA1 LEU 120 HD13 -0.05 0.01 0.01 -0.04 0.93 0.85 1h3dA1 LEU 120 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1h3dA1 SER 121 H -0.24 0.31 -0.43 -0.55 8.46 7.55 1h3dA1 SER 121 HA -0.08 0.04 0.22 -0.75 4.49 3.92 1h3dA1 SER 121 HB2 -0.10 -0.01 0.04 -0.04 3.95 3.84 1h3dA1 SER 121 HB3 -0.28 -0.02 -0.01 -0.04 3.93 3.58 1h3dA1 LEU 122 H 0.02 0.56 -0.58 -0.55 8.37 7.82 1h3dA1 LEU 122 HA 0.09 0.10 0.50 -0.75 4.35 4.29 1h3dA1 LEU 122 HB2 0.11 0.09 -0.04 -0.04 1.64 1.75 1h3dA1 LEU 122 HB3 0.10 -0.10 -0.00 -0.04 1.64 1.60 1h3dA1 LEU 122 HG 0.33 -0.01 -0.13 -0.04 1.64 1.79 1h3dA1 LEU 122 HD13 0.19 -0.02 -0.12 -0.04 0.93 0.93 1h3dA1 LEU 122 HD23 0.23 -0.00 -0.18 -0.04 0.89 0.90 1h3dA1 ASN 123 H 0.03 0.62 -0.15 -0.55 8.53 8.49 1h3dA1 ASN 123 HA 0.09 0.18 0.41 -0.75 4.76 4.68 1h3dA1 ASN 123 HB2 0.02 0.09 0.23 -0.04 2.88 3.18 1h3dA1 ASN 123 HB3 0.02 -0.02 0.11 -0.04 2.79 2.87 1h3dA1 ASN 123 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.97 1h3dA1 ASN 123 HD22 0.02 0.01 -0.12 -0.04 7.74 7.60 1h3dA1 GLY 124 H 0.09 0.43 0.25 -0.55 8.43 8.66 1h3dA1 GLY 124 HA2 0.04 -0.08 0.33 -0.51 4.01 3.79 1h3dA1 GLY 124 HA3 0.04 0.12 0.70 -0.51 4.01 4.36 1h3dA1 LYS 125 H 0.10 0.75 -0.13 -0.55 8.42 8.59 1h3dA1 LYS 125 HA 0.07 0.15 0.77 -0.75 4.32 4.55 1h3dA1 LYS 125 HB2 0.10 0.02 0.03 -0.04 1.87 1.98 1h3dA1 LYS 125 HB3 0.07 -0.15 0.14 -0.04 1.79 1.82 1h3dA1 LYS 125 HG2 0.06 0.14 -0.28 -0.04 1.46 1.34 1h3dA1 LYS 125 HG3 0.08 0.01 -0.01 -0.04 1.46 1.49 1h3dA1 LYS 125 HD2 0.05 -0.08 0.02 -0.04 1.69 1.64 1h3dA1 LYS 125 HD3 0.05 0.01 -0.12 -0.04 1.68 1.57 1h3dA1 LYS 125 HE2 0.04 0.13 -0.06 -0.04 2.99 3.06 1h3dA1 LYS 125 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1h3dA1 ARG 126 H 0.07 0.10 0.23 -0.55 8.46 8.32 1h3dA1 ARG 126 HA 0.14 0.34 0.99 -0.75 4.34 5.05 1h3dA1 ILE 127 H 0.22 0.61 0.27 -0.55 8.25 8.80 1h3dA1 ILE 127 HA 0.04 0.34 1.00 -0.75 4.18 4.81 1h3dA1 ILE 127 HB -0.06 -0.05 -0.04 -0.04 1.89 1.70 1h3dA1 ILE 127 HG12 0.01 0.03 -0.30 -0.04 1.49 1.18 1h3dA1 ILE 127 HG13 0.07 -0.05 -0.65 -0.04 1.21 0.54 1h3dA1 ILE 127 HG23 -0.06 -0.00 -0.34 -0.04 0.93 0.48 1h3dA1 ILE 127 HD13 -0.26 -0.00 -0.21 -0.04 0.88 0.36 1h3dA1 ALA 128 H 0.02 0.45 0.37 -0.55 8.40 8.69 1h3dA1 ALA 128 HA 0.04 0.44 0.90 -0.75 4.34 4.97 1h3dA1 ALA 128 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1h3dA1 THR 129 H 0.02 0.48 0.49 -0.55 8.28 8.72 1h3dA1 THR 129 HA 0.03 0.09 0.68 -0.75 4.39 4.44 1h3dA1 THR 129 HB 0.03 0.24 -0.64 -0.04 4.32 3.90 1h3dA1 THR 129 HG23 0.06 -0.01 -0.38 -0.04 1.22 0.86 1h3dA1 SER 130 H 0.06 0.16 0.25 -0.55 8.46 8.38 1h3dA1 SER 130 HA -0.11 0.31 0.99 -0.75 4.49 4.93 1h3dA1 SER 130 HB2 -0.35 -0.10 0.04 -0.04 3.95 3.50 1h3dA1 SER 130 HB3 -0.39 -0.00 0.21 -0.04 3.93 3.71 1h3dA1 TYR 131 H 0.11 0.07 -0.09 -0.55 8.29 7.82 1h3dA1 TYR 131 HA 0.02 0.28 0.94 -0.75 4.56 5.05 1h3dA1 TYR 131 HB2 -0.03 0.03 0.07 -0.04 3.06 3.09 1h3dA1 TYR 131 HB3 -0.04 -0.08 0.13 -0.04 2.98 2.95 1h3dA1 TYR 131 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.02 1h3dA1 TYR 131 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 1h3dA1 PRO 132 HA 0.08 0.07 0.14 -0.51 4.44 4.22 1h3dA1 PRO 132 HB2 -0.14 0.11 -0.05 -0.04 2.28 2.15 1h3dA1 PRO 132 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 1h3dA1 PRO 132 HG2 0.09 0.01 -0.01 -0.04 2.03 2.09 1h3dA1 PRO 132 HG3 0.01 0.11 -0.04 -0.04 2.03 2.07 1h3dA1 PRO 132 HD2 0.00 0.29 -0.24 -0.04 3.68 3.68 1h3dA1 PRO 132 HD3 -0.01 0.14 -0.39 -0.04 3.65 3.36 1h3dA1 HIS 133 H 0.23 0.10 -0.32 -0.55 8.41 7.87 1h3dA1 HIS 133 HA 0.07 0.17 0.26 -0.75 4.63 4.38 1h3dA1 HIS 133 HB2 0.04 -0.02 0.05 -0.04 3.26 3.28 1h3dA1 HIS 133 HB3 0.03 0.05 -0.02 -0.04 3.20 3.22 1h3dA1 HIS 133 HD2 0.03 0.09 -0.19 -0.04 6.97 6.85 1h3dA1 HIS 133 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1h3dA1 LEU 134 H 0.13 0.13 -0.18 -0.55 8.37 7.91 1h3dA1 LEU 134 HA 0.01 0.15 0.51 -0.75 4.35 4.26 1h3dA1 LEU 134 HB2 -0.06 -0.02 0.07 -0.04 1.64 1.58 1h3dA1 LEU 134 HB3 -0.23 0.03 -0.04 -0.04 1.64 1.36 1h3dA1 LEU 134 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1h3dA1 LEU 134 HD13 -0.51 0.00 -0.03 -0.04 0.93 0.35 1h3dA1 LEU 134 HD23 -0.36 0.02 -0.13 -0.04 0.89 0.39 1h3dA1 LEU 135 H 0.07 0.40 -0.17 -0.55 8.37 8.12 1h3dA1 LEU 135 HA 0.02 0.01 0.27 -0.75 4.35 3.90 1h3dA1 LEU 135 HB2 -0.02 -0.09 -0.06 -0.04 1.64 1.43 1h3dA1 LEU 135 HB3 0.06 0.09 -0.04 -0.04 1.64 1.71 1h3dA1 LEU 135 HG -0.44 0.07 -0.40 -0.04 1.64 0.82 1h3dA1 LEU 135 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1h3dA1 LEU 135 HD23 -0.21 -0.00 -0.21 -0.04 0.89 0.43 1h3dA1 LYS 136 H 0.14 0.52 -0.23 -0.55 8.42 8.30 1h3dA1 LYS 136 HA 0.39 0.05 0.37 -0.75 4.32 4.37 1h3dA1 LYS 136 HB2 0.20 -0.01 0.05 -0.04 1.87 2.07 1h3dA1 LYS 136 HB3 0.09 0.05 0.10 -0.04 1.79 1.99 1h3dA1 LYS 136 HG2 0.09 0.02 -0.27 -0.04 1.46 1.25 1h3dA1 LYS 136 HG3 0.10 -0.01 -0.01 -0.04 1.46 1.50 1h3dA1 LYS 136 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 1h3dA1 LYS 136 HD3 0.01 0.00 -0.06 -0.04 1.68 1.58 1h3dA1 LYS 136 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1h3dA1 LYS 136 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 1h3dA1 ARG 137 H 0.12 0.39 -0.29 -0.55 8.46 8.13 1h3dA1 ARG 137 HA 0.09 0.05 0.39 -0.75 4.34 4.12 1h3dA1 ARG 137 HB2 0.09 0.01 0.11 -0.04 1.90 2.07 1h3dA1 ARG 137 HB3 0.09 0.07 0.19 -0.04 1.80 2.11 1h3dA1 ARG 137 HG2 0.10 0.01 -0.16 -0.04 1.67 1.58 1h3dA1 ARG 137 HG3 0.07 -0.00 0.02 -0.04 1.67 1.72 1h3dA1 ARG 137 HD2 0.08 -0.00 -0.02 -0.04 3.22 3.23 1h3dA1 ARG 137 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 1h3dA1 TYR 138 H 0.21 0.41 -0.13 -0.55 8.29 8.24 1h3dA1 TYR 138 HA 0.05 0.03 0.34 -0.75 4.56 4.23 1h3dA1 TYR 138 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 1h3dA1 TYR 138 HB3 0.01 0.06 0.14 -0.04 2.98 3.15 1h3dA1 TYR 138 HD2 0.03 0.04 -0.05 -0.04 7.15 7.13 1h3dA1 TYR 138 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.82 1h3dA1 LEU 139 H 0.18 0.54 -0.05 -0.55 8.37 8.50 1h3dA1 LEU 139 HA -0.08 -0.02 0.38 -0.75 4.35 3.87 1h3dA1 LEU 139 HB2 0.17 0.06 0.01 -0.04 1.64 1.84 1h3dA1 LEU 139 HB3 0.11 0.05 -0.06 -0.04 1.64 1.70 1h3dA1 LEU 139 HG 0.13 0.06 0.02 -0.04 1.64 1.81 1h3dA1 LEU 139 HD13 -0.44 -0.01 -0.19 -0.04 0.93 0.24 1h3dA1 LEU 139 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.88 1h3dA1 ASP 140 H 0.09 0.61 -0.25 -0.55 8.40 8.30 1h3dA1 ASP 140 HA 0.05 0.03 0.30 -0.75 4.63 4.26 1h3dA1 ASP 140 HB2 0.06 0.16 0.21 -0.04 2.71 3.10 1h3dA1 ASP 140 HB3 0.03 -0.07 -0.07 -0.04 2.70 2.56 1h3dA1 GLN 141 H -0.01 0.60 -0.09 -0.55 8.47 8.42 1h3dA1 GLN 141 HA -0.02 -0.02 0.38 -0.75 4.36 3.94 1h3dA1 GLN 141 HB2 -0.10 0.18 0.17 -0.04 2.15 2.36 1h3dA1 GLN 141 HB3 -0.06 -0.08 0.03 -0.04 2.02 1.87 1h3dA1 GLN 141 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 1h3dA1 GLN 141 HG3 0.02 0.09 0.08 -0.04 2.39 2.54 1h3dA1 GLN 141 HE21 0.07 -0.06 -0.04 -0.04 6.97 6.90 1h3dA1 GLN 141 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 1h3dA1 LYS 142 H -0.13 0.29 -0.46 -0.55 8.42 7.57 1h3dA1 LYS 142 HA -0.08 0.12 0.76 -0.75 4.32 4.36 1h3dA1 LYS 142 HB2 -0.25 0.08 0.13 -0.04 1.87 1.79 1h3dA1 LYS 142 HB3 -0.09 -0.10 0.11 -0.04 1.79 1.66 1h3dA1 LYS 142 HG2 -0.10 -0.03 0.06 -0.04 1.46 1.34 1h3dA1 LYS 142 HG3 -0.20 0.02 -0.08 -0.04 1.46 1.16 1h3dA1 LYS 142 HD2 -0.72 0.03 -0.05 -0.04 1.69 0.91 1h3dA1 LYS 142 HD3 -0.16 -0.08 -0.02 -0.04 1.68 1.38 1h3dA1 LYS 142 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 1h3dA1 LYS 142 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 1h3dA1 GLY 143 H -0.02 0.61 -0.32 -0.55 8.43 8.16 1h3dA1 GLY 143 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1h3dA1 GLY 143 HA3 -0.01 0.02 0.51 -0.51 4.01 4.02 1h3dA1 ILE 144 H 0.02 0.35 -0.34 -0.55 8.25 7.73 1h3dA1 ILE 144 HA 0.04 0.05 0.53 -0.75 4.18 4.04 1h3dA1 ILE 144 HB 0.06 -0.05 -0.01 -0.04 1.89 1.85 1h3dA1 ILE 144 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.34 1h3dA1 ILE 144 HG13 0.00 0.13 -0.27 -0.04 1.21 1.03 1h3dA1 ILE 144 HG23 0.10 -0.01 -0.32 -0.04 0.93 0.66 1h3dA1 ILE 144 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 1h3dA1 SER 145 H 0.07 0.12 0.20 -0.55 8.46 8.30 1h3dA1 SER 145 HA 0.13 0.22 0.91 -0.75 4.49 5.00 1h3dA1 SER 145 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 1h3dA1 SER 145 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 1h3dA1 PHE 146 H -0.15 0.28 0.18 -0.55 8.34 8.10 1h3dA1 PHE 146 HA 0.02 0.09 0.64 -0.75 4.62 4.63 1h3dA1 PHE 146 HB2 0.04 0.15 0.01 -0.04 3.15 3.30 1h3dA1 PHE 146 HB3 0.04 0.05 -0.53 -0.04 3.06 2.58 1h3dA1 PHE 146 HD2 0.03 0.11 -0.34 -0.04 7.28 7.04 1h3dA1 PHE 146 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.17 1h3dA1 PHE 146 HZ 0.01 -0.05 -0.17 -0.04 7.32 7.06 1h3dA1 LYS 147 H 0.19 0.85 0.30 -0.55 8.42 9.19 1h3dA1 LYS 147 HA -0.15 0.10 0.94 -0.75 4.32 4.45 1h3dA1 SER 148 H -0.12 0.12 0.16 -0.55 8.46 8.06 1h3dA1 SER 148 HA 0.27 0.21 0.68 -0.75 4.49 4.90 1h3dA1 SER 148 HB2 -0.09 0.02 0.11 -0.04 3.95 3.95 1h3dA1 SER 148 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.83 1h3dA1 CYS 149 H 0.09 0.42 0.22 -0.55 8.50 8.68 1h3dA1 CYS 149 HA 0.02 0.11 0.66 -0.75 4.58 4.62 1h3dA1 CYS 149 HB2 0.04 0.15 -0.12 -0.04 2.97 3.00 1h3dA1 CYS 149 HB3 0.05 -0.09 -0.17 -0.04 2.97 2.72 1h3dA1 LEU 150 H 0.01 0.20 0.10 -0.55 8.37 8.14 1h3dA1 LEU 150 HA 0.01 0.18 0.78 -0.75 4.35 4.56 1h3dA1 LEU 150 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1h3dA1 LEU 150 HB3 -0.00 0.02 0.16 -0.04 1.64 1.77 1h3dA1 LEU 150 HG -0.01 -0.04 -0.25 -0.04 1.64 1.29 1h3dA1 LEU 150 HD13 -0.03 0.03 0.03 -0.04 0.93 0.92 1h3dA1 LEU 150 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1h3dA1 LEU 151 H -0.01 0.50 0.35 -0.55 8.37 8.66 1h3dA1 LEU 151 HA -0.01 0.17 0.71 -0.75 4.35 4.47 1h3dA1 LEU 151 HB2 -0.00 -0.08 -0.02 -0.04 1.64 1.50 1h3dA1 LEU 151 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1h3dA1 LEU 151 HG 0.00 0.04 -0.58 -0.04 1.64 1.05 1h3dA1 LEU 151 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1h3dA1 LEU 151 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93 1h3dA1 ASN 152 H -0.02 0.20 0.13 -0.55 8.53 8.29 1h3dA1 ASN 152 HA -0.07 0.21 0.96 -0.75 4.76 5.11 1h3dA1 ASN 152 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 1h3dA1 ASN 152 HB3 -0.05 -0.02 0.21 -0.04 2.79 2.89 1h3dA1 ASN 152 HD21 -0.02 0.06 -0.04 -0.04 7.03 6.99 1h3dA1 ASN 152 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1h3dA1 GLY 153 H -0.01 0.34 -0.10 -0.55 8.43 8.11 1h3dA1 GLY 153 HA2 -0.00 0.04 0.45 -0.51 4.01 3.99 1h3dA1 GLY 153 HA3 -0.01 0.11 0.28 -0.51 4.01 3.89 1h3dA1 SER 154 H 0.00 0.17 0.11 -0.55 8.46 8.20 1h3dA1 SER 154 HA 0.00 0.01 0.30 -0.75 4.49 4.05 1h3dA1 SER 154 HB2 0.00 0.14 -0.03 -0.04 3.95 4.02 1h3dA1 SER 154 HB3 0.00 0.04 0.14 -0.04 3.93 4.06 1h3dA1 VAL 155 H 0.01 0.02 -0.41 -0.55 8.24 7.30 1h3dA1 VAL 155 HA 0.00 0.18 0.07 -0.75 4.13 3.63 1h3dA1 VAL 155 HB 0.02 -0.07 -0.09 -0.04 2.12 1.94 1h3dA1 VAL 155 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 1h3dA1 VAL 155 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.71 1h3dA1 GLU 156 H 0.00 -0.04 -0.49 -0.55 8.60 7.53 1h3dA1 GLU 156 HA -0.01 0.09 0.23 -0.75 4.29 3.85 1h3dA1 GLU 156 HB2 -0.00 -0.01 -0.14 -0.04 2.09 1.89 1h3dA1 GLU 156 HB3 -0.01 0.15 -0.07 -0.04 1.99 2.02 1h3dA1 GLU 156 HG2 -0.01 -0.05 -0.29 -0.04 2.34 1.96 1h3dA1 GLU 156 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 1h3dA1 VAL 157 H 0.00 0.45 -0.35 -0.55 8.24 7.79 1h3dA1 VAL 157 HA 0.00 0.10 0.42 -0.75 4.13 3.89 1h3dA1 VAL 157 HB 0.00 0.02 -0.25 -0.04 2.12 1.85 1h3dA1 VAL 157 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1h3dA1 VAL 157 HG23 0.00 0.10 0.02 -0.04 0.95 1.03 1h3dA1 ALA 158 H 0.00 0.35 -0.32 -0.55 8.40 7.89 1h3dA1 ALA 158 HA 0.01 -0.01 0.09 -0.75 4.34 3.68 1h3dA1 ALA 158 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.33 1h3dA1 PRO 159 HA 0.01 0.33 0.49 -0.51 4.44 4.76 1h3dA1 PRO 159 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1h3dA1 PRO 159 HB3 0.01 0.12 0.03 -0.04 2.02 2.14 1h3dA1 PRO 159 HG2 -0.01 0.02 -0.09 -0.04 2.03 1.91 1h3dA1 PRO 159 HG3 0.00 -0.01 -0.20 -0.04 2.03 1.79 1h3dA1 PRO 159 HD2 0.00 0.40 -0.36 -0.04 3.68 3.68 1h3dA1 PRO 159 HD3 0.00 -0.00 -0.12 -0.04 3.65 3.49 1h3dA1 ARG 160 H 0.00 0.25 -0.04 -0.55 8.46 8.12 1h3dA1 ARG 160 HA 0.01 0.04 0.31 -0.75 4.34 3.94 1h3dA1 ARG 160 HB2 0.00 0.08 0.13 -0.04 1.90 2.08 1h3dA1 ARG 160 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1h3dA1 ARG 160 HG2 0.00 -0.02 0.12 -0.04 1.67 1.73 1h3dA1 ARG 160 HG3 0.00 -0.01 0.04 -0.04 1.67 1.67 1h3dA1 ARG 160 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 1h3dA1 ARG 160 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1h3dA1 ALA 161 H 0.01 0.21 -1.20 -0.55 8.40 6.87 1h3dA1 ALA 161 HA 0.01 0.15 0.91 -0.75 4.34 4.65 1h3dA1 ALA 161 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.26 1h3dA1 GLY 162 H 0.01 0.61 0.19 -0.55 8.43 8.69 1h3dA1 GLY 162 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1h3dA1 GLY 162 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 1h3dA1 LEU 163 H 0.01 0.54 -0.06 -0.55 8.37 8.32 1h3dA1 LEU 163 HA 0.01 0.14 0.62 -0.75 4.35 4.36 1h3dA1 LEU 163 HB2 0.01 -0.05 0.03 -0.04 1.64 1.58 1h3dA1 LEU 163 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 1h3dA1 LEU 163 HG 0.01 0.12 -0.19 -0.04 1.64 1.54 1h3dA1 LEU 163 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1h3dA1 LEU 163 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1h3dA1 ALA 164 H 0.02 0.26 -0.17 -0.55 8.40 7.96 1h3dA1 ALA 164 HA 0.03 0.11 0.26 -0.75 4.34 3.99 1h3dA1 ALA 164 HB3 0.03 0.08 -0.10 -0.04 1.41 1.38 1h3dA1 ASP 165 H 0.05 0.41 0.32 -0.55 8.40 8.63 1h3dA1 ASP 165 HA 0.04 0.09 0.58 -0.75 4.63 4.58 1h3dA1 ASP 165 HB2 0.06 0.05 0.19 -0.04 2.71 2.97 1h3dA1 ASP 165 HB3 0.06 0.03 0.15 -0.04 2.70 2.89 1h3dA1 ALA 166 H 0.03 0.28 0.08 -0.55 8.40 8.24 1h3dA1 ALA 166 HA 0.00 0.10 0.66 -0.75 4.34 4.34 1h3dA1 ALA 166 HB3 0.02 0.10 -0.06 -0.04 1.41 1.42 1h3dA1 ILE 167 H -0.04 0.52 0.31 -0.55 8.25 8.50 1h3dA1 ILE 167 HA -0.01 0.18 1.01 -0.75 4.18 4.60 1h3dA1 ILE 167 HB -0.00 -0.00 -0.00 -0.04 1.89 1.84 1h3dA1 ILE 167 HG12 -0.02 -0.03 -0.27 -0.04 1.49 1.14 1h3dA1 ILE 167 HG13 -0.03 0.05 -0.11 -0.04 1.21 1.07 1h3dA1 ILE 167 HG23 -0.00 0.04 -0.29 -0.04 0.93 0.64 1h3dA1 ILE 167 HD13 -0.03 -0.03 -0.52 -0.04 0.88 0.26 1h3dA1 CYS 168 H -0.01 0.56 0.26 -0.55 8.50 8.77 1h3dA1 CYS 168 HA -0.06 0.42 0.85 -0.75 4.58 5.03 1h3dA1 CYS 168 HB2 -0.07 0.07 -0.15 -0.04 2.97 2.78 1h3dA1 CYS 168 HB3 -0.01 -0.08 0.09 -0.04 2.97 2.94 1h3dA1 ASP 169 H -0.04 0.53 0.25 -0.55 8.40 8.59 1h3dA1 ASP 169 HA 0.07 0.07 0.84 -0.75 4.63 4.86 1h3dA1 ASP 169 HB2 0.01 0.03 -0.45 -0.04 2.71 2.26 1h3dA1 ASP 169 HB3 -0.00 0.06 -0.20 -0.04 2.70 2.52 1h3dA1 LEU 170 H 0.06 0.09 0.17 -0.55 8.37 8.14 1h3dA1 LEU 170 HA -0.03 0.31 0.78 -0.75 4.35 4.65 1h3dA1 LEU 170 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1h3dA1 LEU 170 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 1h3dA1 LEU 170 HG 0.05 -0.07 0.05 -0.04 1.64 1.63 1h3dA1 LEU 170 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 1h3dA1 LEU 170 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.60 1h3dA1 VAL 171 H -0.02 0.53 0.41 -0.55 8.24 8.61 1h3dA1 VAL 171 HA -0.01 0.05 0.83 -0.75 4.13 4.24 1h3dA1 VAL 171 HB -0.04 0.06 0.02 -0.04 2.12 2.13 1h3dA1 VAL 171 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.75 1h3dA1 VAL 171 HG23 -0.04 0.04 -0.23 -0.04 0.95 0.68 1h3dA1 SER 172 H -0.01 -0.11 0.04 -0.55 8.46 7.84 1h3dA1 SER 172 HA -0.01 0.26 0.51 -0.75 4.49 4.50 1h3dA1 SER 172 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 1h3dA1 SER 172 HB3 0.00 0.12 0.09 -0.04 3.93 4.09 1h3dA1 THR 173 H -0.00 0.10 0.19 -0.55 8.28 8.02 1h3dA1 THR 173 HA 0.00 0.22 0.46 -0.75 4.39 4.31 1h3dA1 THR 173 HB 0.00 0.14 0.11 -0.04 4.32 4.53 1h3dA1 THR 173 HG23 0.00 0.03 0.10 -0.04 1.22 1.30 1h3dA1 GLY 174 H -0.01 -0.15 -0.07 -0.55 8.43 7.66 1h3dA1 GLY 174 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.65 1h3dA1 GLY 174 HA3 -0.02 0.35 0.68 -0.51 4.01 4.52 1h3dA1 ALA 175 H -0.01 -0.06 -0.07 -0.55 8.40 7.73 1h3dA1 ALA 175 HA -0.01 0.20 0.36 -0.75 4.34 4.14 1h3dA1 ALA 175 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1h3dA1 THR 176 H -0.00 0.03 -0.01 -0.55 8.28 7.74 1h3dA1 THR 176 HA -0.00 0.13 0.27 -0.75 4.39 4.03 1h3dA1 THR 176 HB -0.01 -0.03 -0.02 -0.04 4.32 4.22 1h3dA1 THR 176 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.12 1h3dA1 LEU 177 H -0.01 -0.02 -0.40 -0.55 8.37 7.40 1h3dA1 LEU 177 HA -0.02 0.05 0.17 -0.75 4.35 3.80 1h3dA1 LEU 177 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.67 1h3dA1 LEU 177 HB3 -0.04 0.13 -0.33 -0.04 1.64 1.36 1h3dA1 LEU 177 HG -0.03 -0.15 -0.11 -0.04 1.64 1.31 1h3dA1 LEU 177 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1h3dA1 LEU 177 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.58 1h3dA1 GLU 178 H -0.01 0.33 -0.12 -0.55 8.60 8.25 1h3dA1 GLU 178 HA -0.01 0.13 0.49 -0.75 4.29 4.14 1h3dA1 ALA 179 H -0.01 0.47 -0.07 -0.55 8.40 8.25 1h3dA1 ALA 179 HA -0.00 0.05 0.48 -0.75 4.34 4.11 1h3dA1 ALA 179 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.41 1h3dA1 ASN 180 H -0.01 0.29 -0.68 -0.55 8.53 7.58 1h3dA1 ASN 180 HA -0.00 0.27 1.15 -0.75 4.76 5.43 1h3dA1 ASN 180 HB2 -0.01 -0.08 -0.03 -0.04 2.88 2.72 1h3dA1 ASN 180 HB3 -0.00 0.09 0.11 -0.04 2.79 2.94 1h3dA1 ASN 180 HD21 -0.00 -0.07 -0.10 -0.04 7.03 6.81 1h3dA1 ASN 180 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.73 1h3dA1 GLY 181 H -0.01 0.45 -0.16 -0.55 8.43 8.17 1h3dA1 GLY 181 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1h3dA1 GLY 181 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1h3dA1 LEU 182 H -0.02 0.69 -0.10 -0.55 8.37 8.40 1h3dA1 LEU 182 HA -0.03 0.16 0.91 -0.75 4.35 4.64 1h3dA1 LEU 182 HB2 -0.03 -0.18 -0.18 -0.04 1.64 1.21 1h3dA1 LEU 182 HB3 -0.05 -0.04 -0.21 -0.04 1.64 1.30 1h3dA1 LEU 182 HG -0.01 0.29 -0.30 -0.04 1.64 1.58 1h3dA1 LEU 182 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1h3dA1 LEU 182 HD23 -0.02 -0.00 -0.28 -0.04 0.89 0.55 1h3dA1 ARG 183 H -0.07 0.75 0.26 -0.55 8.46 8.85 1h3dA1 ARG 183 HA -0.06 0.02 0.76 -0.75 4.34 4.31 1h3dA1 ARG 183 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.87 1h3dA1 ARG 183 HB3 -0.04 -0.03 -0.08 -0.04 1.80 1.61 1h3dA1 ARG 183 HG2 -0.06 0.08 0.00 -0.04 1.67 1.65 1h3dA1 ARG 183 HG3 -0.13 0.19 -0.17 -0.04 1.67 1.51 1h3dA1 ARG 183 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 1h3dA1 ARG 183 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.11 1h3dA1 GLU 184 H -0.08 0.06 0.10 -0.55 8.60 8.13 1h3dA1 GLU 184 HA -0.15 0.11 0.44 -0.75 4.29 3.93 1h3dA1 GLU 184 HB2 -0.08 -0.06 0.08 -0.04 2.09 1.99 1h3dA1 GLU 184 HB3 -0.09 0.06 0.00 -0.04 1.99 1.92 1h3dA1 GLU 184 HG2 -0.10 0.02 -0.09 -0.04 2.34 2.13 1h3dA1 GLU 184 HG3 -0.12 -0.02 0.03 -0.04 2.34 2.19 1h3dA1 VAL 185 H -0.26 -0.07 0.26 -0.55 8.24 7.62 1h3dA1 VAL 185 HA -0.35 0.11 0.53 -0.75 4.13 3.66 1h3dA1 VAL 185 HB -0.65 0.13 -0.46 -0.04 2.12 1.10 1h3dA1 VAL 185 HG13 -1.79 -0.02 -0.31 -0.04 0.97 -1.19 1h3dA1 VAL 185 HG23 -1.22 0.00 0.04 -0.04 0.95 -0.26 1h3dA1 GLU 186 H -0.27 0.16 0.24 -0.55 8.60 8.18 1h3dA1 GLU 186 HA -0.05 0.07 0.32 -0.75 4.29 3.86 1h3dA1 GLU 186 HB2 0.15 0.20 0.10 -0.04 2.09 2.50 1h3dA1 GLU 186 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1h3dA1 GLU 186 HG2 0.00 0.03 -0.45 -0.04 2.34 1.88 1h3dA1 GLU 186 HG3 0.08 -0.01 0.05 -0.04 2.34 2.43 1h3dA1 VAL 187 H -0.04 0.21 0.10 -0.55 8.24 7.96 1h3dA1 VAL 187 HA -0.10 0.05 0.61 -0.75 4.13 3.94 1h3dA1 VAL 187 HB -0.03 0.04 0.18 -0.04 2.12 2.27 1h3dA1 VAL 187 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 1h3dA1 VAL 187 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 1h3dA1 ILE 188 H -0.17 0.44 0.42 -0.55 8.25 8.39 1h3dA1 ILE 188 HA -0.30 0.33 1.12 -0.75 4.18 4.58 1h3dA1 ILE 188 HB -1.10 0.02 0.08 -0.04 1.89 0.84 1h3dA1 ILE 188 HG12 -0.27 -0.06 -0.12 -0.04 1.49 1.01 1h3dA1 ILE 188 HG13 -0.16 0.03 -0.10 -0.04 1.21 0.93 1h3dA1 ILE 188 HG23 -0.95 0.03 -0.15 -0.04 0.93 -0.18 1h3dA1 ILE 188 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 1h3dA1 TYR 189 H -0.02 0.26 0.11 -0.55 8.29 8.09 1h3dA1 TYR 189 HA -0.04 0.17 0.64 -0.75 4.56 4.57 1h3dA1 TYR 189 HB2 -0.08 0.16 -0.37 -0.04 3.06 2.73 1h3dA1 TYR 189 HB3 -0.12 -0.17 -0.02 -0.04 2.98 2.63 1h3dA1 TYR 189 HD2 -0.05 0.00 -0.16 -0.04 7.15 6.91 1h3dA1 TYR 189 HE2 -0.02 -0.10 -0.14 -0.04 6.85 6.56 1h3dA1 ARG 190 H -0.49 0.30 0.17 -0.55 8.46 7.89 1h3dA1 ARG 190 HA -0.10 0.17 1.12 -0.75 4.34 4.78 1h3dA1 ARG 190 HB2 -0.17 0.02 0.13 -0.04 1.90 1.83 1h3dA1 ARG 190 HB3 -0.11 0.05 0.02 -0.04 1.80 1.72 1h3dA1 ARG 190 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1h3dA1 ARG 190 HG3 -0.08 -0.03 -0.16 -0.04 1.67 1.36 1h3dA1 ARG 190 HD2 -0.06 0.04 -0.03 -0.04 3.22 3.12 1h3dA1 ARG 190 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 1h3dA1 SER 191 H -0.06 0.70 0.39 -0.55 8.46 8.94 1h3dA1 SER 191 HA -0.13 0.25 1.04 -0.75 4.49 4.90 1h3dA1 SER 191 HB2 0.25 0.02 -0.13 -0.04 3.95 4.06 1h3dA1 SER 191 HB3 0.05 0.06 -0.00 -0.04 3.93 3.99 1h3dA1 LYS 192 H -0.04 0.23 0.24 -0.55 8.42 8.30 1h3dA1 LYS 192 HA -0.04 0.11 0.37 -0.75 4.32 4.02 1h3dA1 LYS 192 HB2 -0.08 0.00 -0.01 -0.04 1.87 1.74 1h3dA1 LYS 192 HB3 -0.11 0.14 0.06 -0.04 1.79 1.84 1h3dA1 LYS 192 HG2 -0.05 -0.04 -0.47 -0.04 1.46 0.85 1h3dA1 LYS 192 HG3 -0.06 0.06 -0.11 -0.04 1.46 1.31 1h3dA1 LYS 192 HD2 -0.06 0.17 -0.05 -0.04 1.69 1.70 1h3dA1 LYS 192 HD3 -0.03 -0.15 -0.08 -0.04 1.68 1.38 1h3dA1 LYS 192 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1h3dA1 LYS 192 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 1h3dA1 ALA 193 H -0.14 0.61 0.31 -0.55 8.40 8.63 1h3dA1 ALA 193 HA -0.06 -0.09 0.53 -0.75 4.34 3.97 1h3dA1 ALA 193 HB3 -0.32 -0.01 -0.01 -0.04 1.41 1.02 1h3dA1 CYS 194 H -0.06 0.63 0.39 -0.55 8.50 8.92 1h3dA1 CYS 194 HA -0.10 0.06 0.95 -0.75 4.58 4.75 1h3dA1 CYS 194 HB2 -0.01 0.15 0.08 -0.04 2.97 3.15 1h3dA1 CYS 194 HB3 -0.03 -0.02 -0.08 -0.04 2.97 2.80 1h3dA1 LEU 195 H -0.02 0.74 0.35 -0.55 8.37 8.89 1h3dA1 LEU 195 HA 0.00 0.29 1.03 -0.75 4.35 4.92 1h3dA1 LEU 195 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.55 1h3dA1 LEU 195 HB3 0.01 -0.00 0.17 -0.04 1.64 1.77 1h3dA1 LEU 195 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 1h3dA1 LEU 195 HD13 0.02 0.03 -0.07 -0.04 0.93 0.88 1h3dA1 LEU 195 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1h3dA1 ILE 196 H 0.01 0.56 0.39 -0.55 8.25 8.66 1h3dA1 ILE 196 HA 0.09 0.10 1.30 -0.75 4.18 4.92 1h3dA1 ILE 196 HB 0.05 0.17 0.01 -0.04 1.89 2.08 1h3dA1 ILE 196 HG12 -0.05 0.02 0.00 -0.04 1.49 1.42 1h3dA1 ILE 196 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.05 1h3dA1 ILE 196 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.60 1h3dA1 ILE 196 HD13 -0.25 -0.01 -0.18 -0.04 0.88 0.40 1h3dA1 GLN 197 H 0.18 0.68 0.38 -0.55 8.47 9.17 1h3dA1 GLN 197 HA 0.09 0.35 1.15 -0.75 4.36 5.21 1h3dA1 GLN 197 HB2 0.16 -0.11 0.06 -0.04 2.15 2.22 1h3dA1 GLN 197 HB3 0.36 0.04 0.05 -0.04 2.02 2.43 1h3dA1 GLN 197 HG2 0.12 0.08 0.13 -0.04 2.40 2.70 1h3dA1 GLN 197 HG3 0.08 -0.04 0.06 -0.04 2.39 2.45 1h3dA1 GLN 197 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1h3dA1 GLN 197 HE22 0.08 0.10 -0.03 -0.04 7.69 7.79 1h3dA1 ARG 198 H 0.09 0.40 0.35 -0.55 8.46 8.75 1h3dA1 ARG 198 HA 0.04 0.08 0.48 -0.75 4.34 4.19 1h3dA1 ARG 198 HB2 0.04 0.05 0.27 -0.04 1.90 2.21 1h3dA1 ARG 198 HB3 0.04 0.14 0.34 -0.04 1.80 2.28 1h3dA1 ARG 198 HG2 0.07 -0.06 0.29 -0.04 1.67 1.93 1h3dA1 ARG 198 HG3 0.09 -0.00 -0.19 -0.04 1.67 1.53 1h3dA1 ARG 198 HD2 0.04 0.09 0.04 -0.04 3.22 3.35 1h3dA1 ARG 198 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 1h3dA1 ASP 199 H -0.01 0.20 0.22 -0.55 8.40 8.27 1h3dA1 ASP 199 HA -0.15 0.04 0.59 -0.75 4.63 4.36 1h3dA1 ASP 199 HB2 -0.14 0.07 -0.07 -0.04 2.71 2.52 1h3dA1 ASP 199 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 1h3dA1 GLY 200 H 0.14 0.09 0.13 -0.55 8.43 8.25 1h3dA1 GLY 200 HA2 0.07 -0.02 0.27 -0.51 4.01 3.81 1h3dA1 GLY 200 HA3 0.06 0.24 0.81 -0.51 4.01 4.61 1h3dA1 GLU 201 H 0.05 0.13 0.13 -0.55 8.60 8.36 1h3dA1 GLU 201 HA 0.05 0.17 0.87 -0.75 4.29 4.62 1h3dA1 GLU 201 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1h3dA1 GLU 201 HB3 0.03 -0.02 0.03 -0.04 1.99 2.00 1h3dA1 GLU 201 HG2 0.02 -0.01 0.05 -0.04 2.34 2.37 1h3dA1 GLU 201 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1h3dA1 MET 202 H 0.02 0.18 0.13 -0.55 8.47 8.26 1h3dA1 MET 202 HA 0.03 0.18 1.01 -0.75 4.52 4.98 1h3dA1 MET 202 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 1h3dA1 MET 202 HB3 0.01 0.01 -0.04 -0.04 2.03 1.97 1h3dA1 MET 202 HG2 0.05 0.11 -0.23 -0.04 2.63 2.53 1h3dA1 MET 202 HG3 0.04 0.01 -0.06 -0.04 2.56 2.51 1h3dA1 MET 202 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.85 1h3dA1 GLU 203 H 0.01 0.16 0.09 -0.55 8.60 8.32 1h3dA1 GLU 203 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1h3dA1 GLU 203 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 1h3dA1 GLU 203 HB3 0.01 -0.18 -0.05 -0.04 1.99 1.73 1h3dA1 GLU 203 HG2 0.01 -0.21 0.17 -0.04 2.34 2.26 1h3dA1 GLU 203 HG3 0.01 0.11 0.08 -0.04 2.34 2.50 1h3dA1 GLU 204 H 0.00 0.13 0.16 -0.55 8.60 8.35 1h3dA1 GLU 204 HA -0.00 0.17 0.45 -0.75 4.29 4.15 1h3dA1 SER 205 H 0.00 0.12 0.05 -0.55 8.46 8.08 1h3dA1 SER 205 HA 0.00 0.10 0.36 -0.75 4.49 4.19 1h3dA1 SER 205 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 1h3dA1 SER 205 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 1h3dA1 LYS 206 H 0.01 0.13 -0.12 -0.55 8.42 7.88 1h3dA1 LYS 206 HA 0.01 0.06 0.36 -0.75 4.32 3.99 1h3dA1 LYS 206 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 1h3dA1 LYS 206 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1h3dA1 LYS 206 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1h3dA1 LYS 206 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.33 1h3dA1 LYS 206 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1h3dA1 LYS 206 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1h3dA1 LYS 206 HE2 0.01 -0.11 -0.22 -0.04 2.99 2.62 1h3dA1 LYS 206 HE3 0.01 0.20 -0.10 -0.04 2.99 3.05 1h3dA1 GLN 207 H 0.00 0.39 -0.43 -0.55 8.47 7.89 1h3dA1 GLN 207 HA 0.00 -0.01 0.45 -0.75 4.36 4.05 1h3dA1 GLN 207 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.08 1h3dA1 GLN 207 HB3 -0.00 0.24 0.14 -0.04 2.02 2.35 1h3dA1 GLN 207 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.34 1h3dA1 GLN 207 HG3 -0.02 -0.05 -0.19 -0.04 2.39 2.09 1h3dA1 GLN 207 HE21 -0.05 0.01 0.00 -0.04 6.97 6.90 1h3dA1 GLN 207 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1h3dA1 GLN 208 H -0.00 0.53 -0.16 -0.55 8.47 8.30 1h3dA1 GLN 208 HA -0.00 0.01 0.40 -0.75 4.36 4.02 1h3dA1 GLN 208 HB2 -0.00 0.27 0.28 -0.04 2.15 2.65 1h3dA1 GLN 208 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 1h3dA1 GLN 208 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.36 1h3dA1 GLN 208 HG3 -0.00 0.07 -0.06 -0.04 2.39 2.36 1h3dA1 GLN 208 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1h3dA1 GLN 208 HE22 -0.00 -0.08 -0.13 -0.04 7.69 7.43 1h3dA1 LEU 209 H 0.00 0.40 -0.18 -0.55 8.37 8.04 1h3dA1 LEU 209 HA 0.00 0.04 0.46 -0.75 4.35 4.10 1h3dA1 LEU 209 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1h3dA1 LEU 209 HB3 0.01 0.12 0.16 -0.04 1.64 1.89 1h3dA1 LEU 209 HG 0.01 -0.02 -0.11 -0.04 1.64 1.47 1h3dA1 LEU 209 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1h3dA1 LEU 209 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1h3dA1 ILE 210 H 0.00 0.59 -0.04 -0.55 8.25 8.26 1h3dA1 ILE 210 HA 0.01 -0.03 0.29 -0.75 4.18 3.70 1h3dA1 ILE 210 HB 0.00 0.09 0.19 -0.04 1.89 2.14 1h3dA1 ILE 210 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 1h3dA1 ILE 210 HG13 0.01 0.23 0.07 -0.04 1.21 1.48 1h3dA1 ILE 210 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1h3dA1 ILE 210 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.78 1h3dA1 ASP 211 H -0.00 0.70 -0.19 -0.55 8.40 8.37 1h3dA1 ASP 211 HA -0.01 -0.03 0.36 -0.75 4.63 4.21 1h3dA1 ASP 211 HB2 -0.01 0.15 0.19 -0.04 2.71 3.00 1h3dA1 ASP 211 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.62 1h3dA1 LYS 212 H 0.00 0.45 -0.24 -0.55 8.42 8.07 1h3dA1 LYS 212 HA 0.00 -0.00 0.45 -0.75 4.32 4.01 1h3dA1 LYS 212 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1h3dA1 LYS 212 HB3 0.00 0.06 0.26 -0.04 1.79 2.07 1h3dA1 LYS 212 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 1h3dA1 LYS 212 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 1h3dA1 LYS 212 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1h3dA1 LYS 212 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1h3dA1 LYS 212 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1h3dA1 LYS 212 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1h3dA1 LEU 213 H 0.01 0.79 0.01 -0.55 8.37 8.63 1h3dA1 LEU 213 HA 0.01 0.03 0.35 -0.75 4.35 3.99 1h3dA1 LEU 213 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 1h3dA1 LEU 213 HB3 0.01 0.09 0.10 -0.04 1.64 1.80 1h3dA1 LEU 213 HG 0.02 -0.05 -0.15 -0.04 1.64 1.41 1h3dA1 LEU 213 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1h3dA1 LEU 213 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.73 1h3dA1 LEU 214 H 0.01 0.62 -0.18 -0.55 8.37 8.27 1h3dA1 LEU 214 HA 0.01 -0.06 0.35 -0.75 4.35 3.90 1h3dA1 LEU 214 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1h3dA1 LEU 214 HB3 0.00 0.16 0.12 -0.04 1.64 1.88 1h3dA1 LEU 214 HG 0.00 -0.05 -0.11 -0.04 1.64 1.44 1h3dA1 LEU 214 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1h3dA1 LEU 214 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1h3dA1 THR 215 H 0.00 0.44 -0.17 -0.55 8.28 8.01 1h3dA1 THR 215 HA 0.00 -0.02 0.40 -0.75 4.39 4.03 1h3dA1 THR 215 HB 0.00 0.13 0.11 -0.04 4.32 4.52 1h3dA1 THR 215 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 1h3dA1 ARG 216 H 0.01 0.42 -0.15 -0.55 8.46 8.17 1h3dA1 ARG 216 HA 0.01 0.03 0.57 -0.75 4.34 4.20 1h3dA1 ARG 216 HB2 0.01 0.05 0.15 -0.04 1.90 2.07 1h3dA1 ARG 216 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 1h3dA1 ARG 216 HG2 0.00 -0.06 0.04 -0.04 1.67 1.62 1h3dA1 ARG 216 HG3 0.01 0.13 0.11 -0.04 1.67 1.88 1h3dA1 ARG 216 HD2 0.01 -0.09 -0.11 -0.04 3.22 2.99 1h3dA1 ARG 216 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1h3dA1 ILE 217 H 0.01 0.59 -0.10 -0.55 8.25 8.20 1h3dA1 ILE 217 HA 0.03 -0.01 0.38 -0.75 4.18 3.82 1h3dA1 ILE 217 HB 0.01 0.21 0.19 -0.04 1.89 2.26 1h3dA1 ILE 217 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.36 1h3dA1 ILE 217 HG13 0.02 0.24 -0.04 -0.04 1.21 1.39 1h3dA1 ILE 217 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.75 1h3dA1 ILE 217 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1h3dA1 GLN 218 H 0.01 0.60 -0.05 -0.55 8.47 8.48 1h3dA1 GLN 218 HA 0.01 -0.05 0.33 -0.75 4.36 3.89 1h3dA1 GLN 218 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 1h3dA1 GLN 218 HB3 0.01 0.18 0.20 -0.04 2.02 2.36 1h3dA1 GLN 218 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 1h3dA1 GLN 218 HG3 0.01 0.01 -0.31 -0.04 2.39 2.06 1h3dA1 GLN 218 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1h3dA1 GLN 218 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1h3dA1 GLY 219 H 0.01 0.47 -0.27 -0.55 8.43 8.09 1h3dA1 GLY 219 HA2 0.01 -0.03 0.45 -0.51 4.01 3.93 1h3dA1 GLY 219 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 1h3dA1 VAL 220 H 0.02 0.57 -0.07 -0.55 8.24 8.21 1h3dA1 VAL 220 HA 0.01 0.05 0.52 -0.75 4.13 3.96 1h3dA1 VAL 220 HB 0.03 0.04 0.16 -0.04 2.12 2.31 1h3dA1 VAL 220 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 1h3dA1 VAL 220 HG23 0.02 0.08 -0.01 -0.04 0.95 0.99 1h3dA1 ILE 221 H 0.02 0.55 -0.14 -0.55 8.25 8.13 1h3dA1 ILE 221 HA 0.03 0.01 0.29 -0.75 4.18 3.76 1h3dA1 ILE 221 HB 0.01 0.09 0.08 -0.04 1.89 2.04 1h3dA1 ILE 221 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 1h3dA1 ILE 221 HG13 0.03 0.24 0.02 -0.04 1.21 1.45 1h3dA1 ILE 221 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1h3dA1 ILE 221 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 1h3dA1 GLN 222 H 0.01 0.56 -0.08 -0.55 8.47 8.41 1h3dA1 GLN 222 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1h3dA1 GLN 222 HB2 0.01 0.12 0.21 -0.04 2.15 2.44 1h3dA1 GLN 222 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1h3dA1 GLN 222 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1h3dA1 GLN 222 HG3 0.01 0.06 0.06 -0.04 2.39 2.48 1h3dA1 GLN 222 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.85 1h3dA1 GLN 222 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1h3dA1 ALA 223 H 0.01 0.55 -0.18 -0.55 8.40 8.23 1h3dA1 ALA 223 HA 0.01 -0.04 0.13 -0.75 4.34 3.68 1h3dA1 ALA 223 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 1h3dA1 ARG 224 H 0.01 0.30 -0.30 -0.55 8.46 7.92 1h3dA1 ARG 224 HA -0.00 0.11 0.59 -0.75 4.34 4.28 1h3dA1 ARG 224 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.78 1h3dA1 ARG 224 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 1h3dA1 ARG 224 HG2 0.02 0.27 0.14 -0.04 1.67 2.06 1h3dA1 ARG 224 HG3 0.02 0.02 0.10 -0.04 1.67 1.78 1h3dA1 ARG 224 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1h3dA1 ARG 224 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1h3dA1 GLU 225 H 0.00 0.36 -0.10 -0.55 8.60 8.31 1h3dA1 GLU 225 HA -0.02 -0.02 0.84 -0.75 4.29 4.33 1h3dA1 GLU 225 HB2 0.00 0.01 0.22 -0.04 2.09 2.29 1h3dA1 GLU 225 HB3 -0.00 0.03 0.11 -0.04 1.99 2.08 1h3dA1 GLU 225 HG2 0.00 -0.10 0.01 -0.04 2.34 2.21 1h3dA1 GLU 225 HG3 0.01 0.19 0.06 -0.04 2.34 2.55 1h3dA1 SER 226 H 0.00 0.88 0.19 -0.55 8.46 8.99 1h3dA1 SER 226 HA -0.00 0.24 0.58 -0.75 4.49 4.56 1h3dA1 SER 226 HB2 0.02 -0.09 -0.15 -0.04 3.95 3.68 1h3dA1 SER 226 HB3 0.02 -0.06 -0.14 -0.04 3.93 3.72 1h3dA1 LYS 227 H 0.01 0.66 0.40 -0.55 8.42 8.94 1h3dA1 LYS 227 HA 0.04 0.16 0.70 -0.75 4.32 4.46 1h3dA1 LYS 227 HB2 -0.02 -0.10 -0.03 -0.04 1.87 1.68 1h3dA1 LYS 227 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 1h3dA1 LYS 227 HG2 -0.03 0.20 -1.00 -0.04 1.46 0.60 1h3dA1 LYS 227 HG3 -0.06 -0.15 -0.14 -0.04 1.46 1.07 1h3dA1 LYS 227 HD2 -0.04 -0.14 -0.15 -0.04 1.69 1.31 1h3dA1 LYS 227 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1h3dA1 LYS 227 HE2 -0.07 0.02 -0.14 -0.04 2.99 2.77 1h3dA1 LYS 227 HE3 -0.06 -0.16 -0.06 -0.04 2.99 2.68 1h3dA1 TYR 228 H 0.15 0.46 0.25 -0.55 8.29 8.60 1h3dA1 TYR 228 HA 0.01 0.16 0.78 -0.75 4.56 4.76 1h3dA1 TYR 228 HB2 -0.00 0.02 -0.02 -0.04 3.06 3.02 1h3dA1 TYR 228 HB3 0.00 -0.06 0.18 -0.04 2.98 3.07 1h3dA1 TYR 228 HD2 0.02 -0.03 -0.12 -0.04 7.15 6.97 1h3dA1 TYR 228 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1h3dA1 ILE 229 H -0.26 1.07 0.48 -0.55 8.25 8.99 1h3dA1 ILE 229 HA -0.10 0.36 1.13 -0.75 4.18 4.81 1h3dA1 ILE 229 HB -0.11 -0.08 0.04 -0.04 1.89 1.70 1h3dA1 ILE 229 HG12 -0.05 0.06 -0.30 -0.04 1.49 1.15 1h3dA1 ILE 229 HG13 -0.05 0.03 -0.30 -0.04 1.21 0.85 1h3dA1 ILE 229 HG23 -0.07 0.02 -0.06 -0.04 0.93 0.77 1h3dA1 ILE 229 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1h3dA1 MET 230 H -0.09 0.41 0.29 -0.55 8.47 8.53 1h3dA1 MET 230 HA -0.21 0.30 1.14 -0.75 4.52 4.99 1h3dA1 MET 230 HB2 -0.01 -0.09 0.23 -0.04 2.15 2.24 1h3dA1 MET 230 HB3 -0.04 0.11 0.11 -0.04 2.03 2.17 1h3dA1 MET 230 HG2 0.38 0.06 0.01 -0.04 2.63 3.05 1h3dA1 MET 230 HG3 0.02 -0.06 -0.30 -0.04 2.56 2.18 1h3dA1 MET 230 HE3 0.29 -0.01 -0.07 -0.04 2.10 2.26 1h3dA1 MET 231 H -0.16 0.16 0.09 -0.55 8.47 8.01 1h3dA1 MET 231 HA -0.11 0.37 1.08 -0.75 4.52 5.10 1h3dA1 MET 231 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 1h3dA1 MET 231 HB3 -0.02 -0.22 0.24 -0.04 2.03 1.99 1h3dA1 MET 231 HG2 -0.05 0.04 -0.07 -0.04 2.63 2.51 1h3dA1 MET 231 HG3 -0.07 -0.05 -0.25 -0.04 2.56 2.15 1h3dA1 MET 231 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.89 1h3dA1 HIS 232 H 0.04 0.14 0.09 -0.55 8.41 8.14 1h3dA1 HIS 232 HA -0.06 0.10 0.72 -0.75 4.63 4.63 1h3dA1 HIS 232 HB2 -0.03 0.01 -0.08 -0.04 3.26 3.13 1h3dA1 HIS 232 HB3 -0.02 -0.02 -0.04 -0.04 3.20 3.08 1h3dA1 HIS 232 HD2 -0.01 -0.09 -0.10 -0.04 6.97 6.72 1h3dA1 HIS 232 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.69 1h3dA1 ALA 233 H -0.04 0.24 0.12 -0.55 8.40 8.17 1h3dA1 ALA 233 HA -0.01 0.04 0.22 -0.75 4.34 3.83 1h3dA1 ALA 233 HB3 -0.04 0.04 0.16 -0.04 1.41 1.54 1h3dA1 PRO 234 HA 0.01 0.11 0.44 -0.51 4.44 4.50 1h3dA1 THR 235 H -0.01 0.99 -0.63 -0.55 8.28 8.09 1h3dA1 THR 235 HA -0.01 0.01 0.24 -0.75 4.39 3.87 1h3dA1 THR 235 HB -0.01 -0.00 0.01 -0.04 4.32 4.28 1h3dA1 THR 235 HG23 -0.02 0.07 0.12 -0.04 1.22 1.36 1h3dA1 GLU 236 H -0.00 0.10 0.09 -0.55 8.60 8.23 1h3dA1 GLU 236 HA -0.00 0.05 0.51 -0.75 4.29 4.09 1h3dA1 ARG 237 H 0.00 0.18 0.14 -0.55 8.46 8.22 1h3dA1 ARG 237 HA 0.00 -0.04 0.30 -0.75 4.34 3.84 1h3dA1 LEU 238 H -0.00 0.32 -1.59 -0.55 8.37 6.55 1h3dA1 LEU 238 HA -0.00 -0.05 0.10 -0.75 4.35 3.64 1h3dA1 LEU 238 HB2 -0.01 0.13 -0.17 -0.04 1.64 1.55 1h3dA1 LEU 238 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 1h3dA1 LEU 238 HG -0.01 -0.06 -0.17 -0.04 1.64 1.37 1h3dA1 LEU 238 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1h3dA1 LEU 238 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1h3dA1 ASP 239 H -0.00 0.20 -0.46 -0.55 8.40 7.59 1h3dA1 ASP 239 HA -0.00 0.03 0.42 -0.75 4.63 4.32 1h3dA1 ASP 239 HB2 -0.00 -0.07 0.11 -0.04 2.71 2.71 1h3dA1 ASP 239 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1h3dA1 GLU 240 H 0.00 0.17 0.04 -0.55 8.60 8.26 1h3dA1 GLU 240 HA 0.00 -0.04 0.22 -0.75 4.29 3.72 1h3dA1 GLU 240 HB2 0.00 0.12 0.05 -0.04 2.09 2.22 1h3dA1 GLU 240 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1h3dA1 GLU 240 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 1h3dA1 GLU 240 HG3 0.00 -0.06 0.13 -0.04 2.34 2.37 1h3dA1 VAL 241 H -0.00 0.30 -0.79 -0.55 8.24 7.20 1h3dA1 VAL 241 HA -0.00 0.02 0.38 -0.75 4.13 3.77 1h3dA1 VAL 241 HB -0.01 0.29 0.13 -0.04 2.12 2.49 1h3dA1 VAL 241 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.71 1h3dA1 VAL 241 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 1h3dA1 ILE 242 H -0.01 0.43 0.09 -0.55 8.25 8.21 1h3dA1 ILE 242 HA -0.01 -0.00 0.24 -0.75 4.18 3.66 1h3dA1 ILE 242 HB -0.00 0.04 0.07 -0.04 1.89 1.95 1h3dA1 ILE 242 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.44 1h3dA1 ILE 242 HG13 -0.01 0.04 0.23 -0.04 1.21 1.43 1h3dA1 ILE 242 HG23 -0.00 -0.02 0.04 -0.04 0.93 0.90 1h3dA1 ILE 242 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 1h3dA1 ALA 243 H -0.00 0.25 -0.61 -0.55 8.40 7.49 1h3dA1 ALA 243 HA 0.00 -0.00 0.29 -0.75 4.34 3.87 1h3dA1 ALA 243 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1h3dA1 LEU 244 H 0.00 0.74 -0.08 -0.55 8.37 8.48 1h3dA1 LEU 244 HA 0.01 0.07 0.65 -0.75 4.35 4.32 1h3dA1 LEU 244 HB2 0.01 0.13 0.10 -0.04 1.64 1.83 1h3dA1 LEU 244 HB3 0.01 -0.10 0.10 -0.04 1.64 1.62 1h3dA1 LEU 244 HG 0.01 0.11 0.02 -0.04 1.64 1.74 1h3dA1 LEU 244 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1h3dA1 LEU 244 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1h3dA1 LEU 245 H -0.00 0.37 -0.53 -0.55 8.37 7.67 1h3dA1 LEU 245 HA 0.00 0.20 0.84 -0.75 4.35 4.64 1h3dA1 LEU 245 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 1h3dA1 LEU 245 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.47 1h3dA1 LEU 245 HG -0.01 -0.02 -0.43 -0.04 1.64 1.14 1h3dA1 LEU 245 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1h3dA1 LEU 245 HD23 -0.01 0.08 -0.23 -0.04 0.89 0.70 1h3dA1 PRO 246 HA 0.00 0.01 0.37 -0.51 4.44 4.32 1h3dA1 PRO 246 HB2 0.01 -0.04 0.19 -0.04 2.28 2.40 1h3dA1 PRO 246 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1h3dA1 PRO 246 HG2 0.01 -0.01 0.03 -0.04 2.03 2.03 1h3dA1 PRO 246 HG3 0.01 0.11 0.00 -0.04 2.03 2.11 1h3dA1 PRO 246 HD2 0.01 0.04 0.03 -0.04 3.68 3.72 1h3dA1 PRO 246 HD3 0.01 0.28 -0.54 -0.04 3.65 3.35 1h3dA1 GLY 247 H -0.00 0.30 0.49 -0.55 8.43 8.67 1h3dA1 GLY 247 HA2 0.00 0.21 0.51 -0.51 4.01 4.22 1h3dA1 GLY 247 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 1h3dA1 ALA 248 H 0.00 0.06 0.04 -0.55 8.40 7.96 1h3dA1 ALA 248 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 1h3dA1 ALA 248 HB3 0.01 0.09 -0.05 -0.04 1.41 1.42 1h3dA1 GLU 249 H 0.01 0.01 -0.69 -0.55 8.60 7.38 1h3dA1 GLU 249 HA 0.01 0.12 0.55 -0.75 4.29 4.21 1h3dA1 ARG 250 H 0.01 -0.07 -0.02 -0.55 8.46 7.82 1h3dA1 ARG 250 HA 0.00 -0.04 0.45 -0.75 4.34 4.00 1h3dA1 ARG 250 HB2 0.01 -0.11 -0.10 -0.04 1.90 1.66 1h3dA1 ARG 250 HB3 0.01 0.16 0.09 -0.04 1.80 2.02 1h3dA1 ARG 250 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1h3dA1 ARG 250 HG3 0.01 0.49 -0.08 -0.04 1.67 2.05 1h3dA1 ARG 250 HD2 0.00 -0.03 0.09 -0.04 3.22 3.25 1h3dA1 ARG 250 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 1h3dA1 PRO 251 HA -0.01 0.09 0.48 -0.51 4.44 4.50 1h3dA1 PRO 251 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.14 1h3dA1 PRO 251 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 1h3dA1 PRO 251 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1h3dA1 PRO 251 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1h3dA1 PRO 251 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1h3dA1 PRO 251 HD3 -0.00 -0.01 0.19 -0.04 3.65 3.79 1h3dA1 THR 252 H 0.01 0.15 0.23 -0.55 8.28 8.11 1h3dA1 THR 252 HA 0.03 0.11 0.82 -0.75 4.39 4.59 1h3dA1 THR 252 HB 0.10 0.02 0.26 -0.04 4.32 4.66 1h3dA1 THR 252 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.16 1h3dA1 ILE 253 H 0.02 0.16 0.15 -0.55 8.25 8.03 1h3dA1 ILE 253 HA -0.00 0.31 1.14 -0.75 4.18 4.88 1h3dA1 ILE 253 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1h3dA1 ILE 253 HG12 0.01 -0.19 -0.32 -0.04 1.49 0.95 1h3dA1 ILE 253 HG13 0.00 0.02 -0.03 -0.04 1.21 1.17 1h3dA1 ILE 253 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1h3dA1 ILE 253 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.72 1h3dA1 LEU 254 H -0.00 0.70 0.33 -0.55 8.37 8.86 1h3dA1 LEU 254 HA 0.02 0.07 0.76 -0.75 4.35 4.45 1h3dA1 LEU 254 HB2 0.07 0.16 0.04 -0.04 1.64 1.87 1h3dA1 LEU 254 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 1h3dA1 LEU 254 HG 0.13 -0.07 -0.51 -0.04 1.64 1.15 1h3dA1 LEU 254 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 1h3dA1 LEU 254 HD23 0.05 0.04 0.05 -0.04 0.89 0.99 1h3dA1 PRO 255 HA -0.03 0.09 0.48 -0.51 4.44 4.47 1h3dA1 LEU 256 H -0.04 0.21 0.10 -0.55 8.37 8.09 1h3dA1 LEU 256 HA -0.01 0.17 0.51 -0.75 4.35 4.27 1h3dA1 ALA 264 HA -0.06 -0.39 0.34 -0.75 4.34 3.48 1h3dA1 ALA 264 HB3 0.07 -0.05 -0.09 -0.04 1.41 1.30 1h3dA1 MET 265 H -0.18 0.15 -0.03 -0.55 8.47 7.86 1h3dA1 MET 265 HA -0.10 0.48 0.99 -0.75 4.52 5.13 1h3dA1 MET 265 HB2 -0.11 -0.20 0.03 -0.04 2.15 1.83 1h3dA1 MET 265 HB3 -0.10 0.01 -0.07 -0.04 2.03 1.83 1h3dA1 MET 265 HG2 -0.04 0.08 -0.04 -0.04 2.63 2.59 1h3dA1 MET 265 HG3 -0.04 -0.08 -0.25 -0.04 2.56 2.15 1h3dA1 MET 265 HE3 -0.02 0.03 -0.04 -0.04 2.10 2.03 1h3dA1 HIS 266 H -0.03 0.37 0.26 -0.55 8.41 8.46 1h3dA1 HIS 266 HA -0.22 0.32 0.93 -0.75 4.63 4.90 1h3dA1 HIS 266 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.30 1h3dA1 HIS 266 HB3 -0.10 0.00 0.04 -0.04 3.20 3.10 1h3dA1 HIS 266 HD2 0.02 0.01 -0.27 -0.04 6.97 6.70 1h3dA1 HIS 266 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.70 1h3dA1 MET 267 H -0.23 0.65 0.33 -0.55 8.47 8.66 1h3dA1 MET 267 HA -0.04 0.20 0.43 -0.75 4.52 4.35 1h3dA1 MET 267 HB2 -0.03 0.03 -0.09 -0.04 2.15 2.02 1h3dA1 MET 267 HB3 -0.02 0.11 0.10 -0.04 2.03 2.18 1h3dA1 MET 267 HG2 -0.04 -0.05 -0.08 -0.04 2.63 2.43 1h3dA1 MET 267 HG3 -0.07 -0.16 -0.52 -0.04 2.56 1.77 1h3dA1 MET 267 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.89 1h3dA1 VAL 268 H 0.00 0.21 0.09 -0.55 8.24 7.99 1h3dA1 VAL 268 HA 0.04 0.34 1.03 -0.75 4.13 4.78 1h3dA1 VAL 268 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 1h3dA1 VAL 268 HG13 0.05 0.00 -0.27 -0.04 0.97 0.71 1h3dA1 VAL 268 HG23 0.15 -0.01 -0.12 -0.04 0.95 0.93 1h3dA1 SER 269 H 0.00 0.64 0.34 -0.55 8.46 8.89 1h3dA1 SER 269 HA -0.00 0.15 0.88 -0.75 4.49 4.77 1h3dA1 SER 269 HB2 -0.02 -0.06 -0.09 -0.04 3.95 3.73 1h3dA1 SER 269 HB3 -0.02 0.08 0.04 -0.04 3.93 3.99 1h3dA1 SER 270 H 0.01 0.27 0.19 -0.55 8.46 8.39 1h3dA1 SER 270 HA 0.01 0.06 0.46 -0.75 4.49 4.26 1h3dA1 SER 270 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 1h3dA1 SER 270 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1h3dA1 GLU 271 H 0.01 -0.01 -0.06 -0.55 8.60 7.99 1h3dA1 GLU 271 HA 0.02 0.16 0.71 -0.75 4.29 4.42 1h3dA1 THR 272 H 0.03 0.04 0.13 -0.55 8.28 7.93 1h3dA1 THR 272 HA -0.12 0.29 0.72 -0.75 4.39 4.53 1h3dA1 THR 272 HB -0.39 -0.11 0.06 -0.04 4.32 3.85 1h3dA1 THR 272 HG23 -0.49 -0.02 -0.26 -0.04 1.22 0.40 1h3dA1 LEU 273 H -0.17 0.23 0.03 -0.55 8.37 7.92 1h3dA1 LEU 273 HA -0.01 0.13 0.66 -0.75 4.35 4.38 1h3dA1 LEU 273 HB2 -0.14 0.03 0.11 -0.04 1.64 1.60 1h3dA1 LEU 273 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.49 1h3dA1 LEU 273 HG -0.05 0.05 -0.12 -0.04 1.64 1.47 1h3dA1 LEU 273 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1h3dA1 LEU 273 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 1h3dA1 PHE 274 H 0.27 0.31 0.02 -0.55 8.34 8.39 1h3dA1 PHE 274 HA -0.19 0.11 0.41 -0.75 4.62 4.20 1h3dA1 PHE 274 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 1h3dA1 PHE 274 HB3 0.01 -0.12 0.06 -0.04 3.06 2.98 1h3dA1 PHE 274 HD2 -0.02 0.06 0.07 -0.04 7.28 7.35 1h3dA1 PHE 274 HE2 -0.01 0.01 0.03 -0.04 7.38 7.36 1h3dA1 PHE 274 HZ -0.02 0.02 0.01 -0.04 7.32 7.29 1h3dA1 TRP 275 H 0.13 0.16 0.15 -0.55 7.97 7.86 1h3dA1 TRP 275 HA 0.04 0.14 0.32 -0.75 4.62 4.37 1h3dA1 TRP 275 HB2 0.07 -0.05 0.16 -0.04 3.23 3.37 1h3dA1 TRP 275 HB3 0.04 0.04 0.01 -0.04 3.23 3.28 1h3dA1 TRP 275 HD1 0.04 -0.02 0.06 -0.04 7.22 7.27 1h3dA1 TRP 275 HE1 0.01 0.02 0.02 -0.04 10.20 10.20 1h3dA1 TRP 275 HE3 0.01 -0.06 0.01 -0.04 7.59 7.52 1h3dA1 TRP 275 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1h3dA1 TRP 275 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.09 1h3dA1 TRP 275 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.16 1h3dA1 GLU 276 H 0.28 0.09 -0.10 -0.55 8.60 8.33 1h3dA1 GLU 276 HA 0.13 0.07 0.30 -0.75 4.29 4.03 1h3dA1 GLU 276 HB2 0.09 0.00 0.09 -0.04 2.09 2.24 1h3dA1 GLU 276 HB3 0.07 -0.03 0.04 -0.04 1.99 2.02 1h3dA1 GLU 276 HG2 0.03 0.04 -0.21 -0.04 2.34 2.17 1h3dA1 GLU 276 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1h3dA1 THR 277 H 0.14 0.08 -0.39 -0.55 8.28 7.56 1h3dA1 THR 277 HA 0.05 0.04 0.37 -0.75 4.39 4.11 1h3dA1 THR 277 HB 0.09 0.08 0.06 -0.04 4.32 4.51 1h3dA1 THR 277 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 1h3dA1 MET 278 H 0.10 0.49 -0.11 -0.55 8.47 8.40 1h3dA1 MET 278 HA 0.05 0.01 0.44 -0.75 4.52 4.27 1h3dA1 MET 278 HB2 0.21 0.04 0.08 -0.04 2.15 2.43 1h3dA1 MET 278 HB3 0.11 -0.04 -0.02 -0.04 2.03 2.03 1h3dA1 MET 278 HG2 -0.01 -0.06 -0.09 -0.04 2.63 2.43 1h3dA1 MET 278 HG3 -0.06 0.18 -0.18 -0.04 2.56 2.45 1h3dA1 MET 278 HE3 -0.19 -0.01 -0.07 -0.04 2.10 1.79 1h3dA1 GLU 279 H 0.17 0.88 -0.10 -0.55 8.60 9.01 1h3dA1 GLU 279 HA 0.09 -0.04 0.30 -0.75 4.29 3.89 1h3dA1 GLU 279 HB2 0.10 0.19 0.13 -0.04 2.09 2.47 1h3dA1 GLU 279 HB3 0.06 -0.05 0.00 -0.04 1.99 1.96 1h3dA1 GLU 279 HG2 0.09 -0.03 -0.02 -0.04 2.34 2.34 1h3dA1 GLU 279 HG3 0.22 0.11 -0.24 -0.04 2.34 2.39 1h3dA1 LYS 280 H 0.06 0.42 -0.38 -0.55 8.42 7.97 1h3dA1 LYS 280 HA 0.03 0.00 0.47 -0.75 4.32 4.07 1h3dA1 LYS 280 HB2 0.03 0.15 0.20 -0.04 1.87 2.22 1h3dA1 LYS 280 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.73 1h3dA1 LYS 280 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1h3dA1 LYS 280 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 1h3dA1 LYS 280 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 1h3dA1 LYS 280 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 1h3dA1 LYS 280 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1h3dA1 LYS 280 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1h3dA1 LEU 281 H 0.03 0.53 0.07 -0.55 8.37 8.46 1h3dA1 LEU 281 HA 0.01 -0.01 0.30 -0.75 4.35 3.90 1h3dA1 LEU 281 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 1h3dA1 LEU 281 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.46 1h3dA1 LEU 281 HG 0.02 0.16 0.04 -0.04 1.64 1.81 1h3dA1 LEU 281 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1h3dA1 LEU 281 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1h3dA1 LYS 282 H 0.04 0.59 -0.42 -0.55 8.42 8.08 1h3dA1 LYS 282 HA 0.02 0.17 0.36 -0.75 4.32 4.12 1h3dA1 LYS 282 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 1h3dA1 LYS 282 HB3 0.04 0.13 0.18 -0.04 1.79 2.10 1h3dA1 LYS 282 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1h3dA1 LYS 282 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.24 1h3dA1 LYS 282 HD2 0.02 0.25 0.07 -0.04 1.69 1.99 1h3dA1 LYS 282 HD3 0.03 -0.07 0.00 -0.04 1.68 1.60 1h3dA1 LYS 282 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1h3dA1 LYS 282 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1h3dA1 ALA 283 H 0.03 0.47 0.09 -0.55 8.40 8.43 1h3dA1 ALA 283 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 1h3dA1 ALA 283 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 1h3dA1 LEU 284 H 0.02 0.48 -0.75 -0.55 8.37 7.57 1h3dA1 LEU 284 HA 0.01 -0.00 0.57 -0.75 4.35 4.17 1h3dA1 LEU 284 HB2 0.01 0.18 0.08 -0.04 1.64 1.87 1h3dA1 LEU 284 HB3 0.01 -0.13 0.07 -0.04 1.64 1.55 1h3dA1 LEU 284 HG 0.01 0.13 -0.19 -0.04 1.64 1.56 1h3dA1 LEU 284 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1h3dA1 LEU 284 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1h3dA1 GLY 285 H 0.01 1.11 -0.03 -0.55 8.43 8.98 1h3dA1 GLY 285 HA2 0.01 -0.05 0.28 -0.51 4.01 3.75 1h3dA1 GLY 285 HA3 0.01 0.05 0.81 -0.51 4.01 4.37 1h3dA1 ALA 286 H 0.01 0.46 0.11 -0.55 8.40 8.43 1h3dA1 ALA 286 HA 0.02 0.06 0.54 -0.75 4.34 4.21 1h3dA1 ALA 286 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.23 1h3dA1 SER 287 H 0.03 0.19 0.16 -0.55 8.46 8.29 1h3dA1 SER 287 HA -0.00 0.14 0.82 -0.75 4.49 4.69 1h3dA1 SER 287 HB2 0.03 -0.07 0.04 -0.04 3.95 3.90 1h3dA1 SER 287 HB3 0.04 0.10 -0.12 -0.04 3.93 3.91 1h3dA1 SER 288 H -0.04 0.10 0.09 -0.55 8.46 8.06 1h3dA1 SER 288 HA -0.06 -0.02 0.32 -0.75 4.49 3.98 1h3dA1 SER 288 HB2 -0.14 0.02 0.08 -0.04 3.95 3.88 1h3dA1 SER 288 HB3 -0.11 -0.06 0.05 -0.04 3.93 3.77 1h3dA1 ILE 289 H -0.03 0.01 -0.12 -0.55 8.25 7.56 1h3dA1 ILE 289 HA -0.08 0.24 0.60 -0.75 4.18 4.18 1h3dA1 ILE 289 HB -0.00 -0.05 0.02 -0.04 1.89 1.82 1h3dA1 ILE 289 HG12 -0.04 0.09 -0.31 -0.04 1.49 1.19 1h3dA1 ILE 289 HG13 -0.01 -0.09 -0.31 -0.04 1.21 0.76 1h3dA1 ILE 289 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 1h3dA1 ILE 289 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 1h3dA1 LEU 290 H -0.06 0.36 0.33 -0.55 8.37 8.45 1h3dA1 LEU 290 HA -0.02 0.15 1.01 -0.75 4.35 4.73 1h3dA1 LEU 290 HB2 -0.02 0.06 0.21 -0.04 1.64 1.85 1h3dA1 LEU 290 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1h3dA1 LEU 290 HG -0.04 0.08 -0.45 -0.04 1.64 1.19 1h3dA1 LEU 290 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1h3dA1 LEU 290 HD23 0.00 0.01 0.02 -0.04 0.89 0.87 1h3dA1 VAL 291 H -0.01 0.25 0.17 -0.55 8.24 8.09 1h3dA1 VAL 291 HA -0.01 0.28 0.95 -0.75 4.13 4.59 1h3dA1 VAL 291 HB -0.06 -0.04 0.10 -0.04 2.12 2.08 1h3dA1 VAL 291 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 1h3dA1 VAL 291 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.55 1h3dA1 LEU 292 H 0.08 0.50 0.31 -0.55 8.37 8.72 1h3dA1 LEU 292 HA 0.03 0.18 1.01 -0.75 4.35 4.82 1h3dA1 LEU 292 HB2 0.20 -0.02 0.12 -0.04 1.64 1.90 1h3dA1 LEU 292 HB3 0.05 0.08 0.09 -0.04 1.64 1.81 1h3dA1 LEU 292 HG 0.18 -0.00 -0.14 -0.04 1.64 1.63 1h3dA1 LEU 292 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1h3dA1 LEU 292 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1h3dA1 PRO 293 HA -0.00 0.17 0.60 -0.51 4.44 4.69 1h3dA1 PRO 293 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.19 1h3dA1 PRO 293 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1h3dA1 PRO 293 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1h3dA1 PRO 293 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 1h3dA1 PRO 293 HD2 0.01 0.06 0.28 -0.04 3.68 3.98 1h3dA1 PRO 293 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 1h3dA1 ILE 294 H -0.00 0.41 0.21 -0.55 8.25 8.32 1h3dA1 ILE 294 HA -0.02 0.06 0.91 -0.75 4.18 4.37 1h3dA1 ILE 294 HB 0.01 0.32 0.12 -0.04 1.89 2.29 1h3dA1 ILE 294 HG12 -0.00 -0.04 -0.10 -0.04 1.49 1.31 1h3dA1 ILE 294 HG13 0.04 -0.01 -0.40 -0.04 1.21 0.80 1h3dA1 ILE 294 HG23 -0.01 -0.05 -0.24 -0.04 0.93 0.59 1h3dA1 ILE 294 HD13 0.07 0.03 -0.40 -0.04 0.88 0.54 1h3dA1 GLU 295 H -0.02 0.13 0.11 -0.55 8.60 8.26 1h3dA1 GLU 295 HA -0.01 0.12 0.42 -0.75 4.29 4.06 1h3dA1 GLU 295 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.08 1h3dA1 GLU 295 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 1h3dA1 GLU 295 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 1h3dA1 GLU 295 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1h3dA1 LYS 296 H -0.02 0.19 -0.03 -0.55 8.42 8.01 1h3dA1 LYS 296 HA -0.00 0.14 0.48 -0.75 4.32 4.18 1h3dA1 LYS 296 HB2 -0.01 0.04 -0.45 -0.04 1.87 1.41 1h3dA1 LYS 296 HB3 -0.01 -0.06 -0.10 -0.04 1.79 1.58 1h3dA1 LYS 296 HG2 -0.00 -0.03 -0.05 -0.04 1.46 1.33 1h3dA1 LYS 296 HG3 -0.00 0.07 0.12 -0.04 1.46 1.61 1h3dA1 LYS 296 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.68 1h3dA1 LYS 296 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 1h3dA1 LYS 296 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1h3dA1 LYS 296 HE3 0.00 0.09 0.01 -0.04 2.99 3.05 1h3dA1 MET 297 H -0.00 0.32 0.13 -0.55 8.47 8.37 1h3dA1 MET 297 HA -0.01 0.06 0.45 -0.75 4.52 4.27 1h3dA1 MET 297 HB2 0.01 -0.01 0.02 -0.04 2.15 2.12 1h3dA1 MET 297 HB3 0.00 0.08 -0.43 -0.04 2.03 1.65 1h3dA1 MET 297 HG2 0.01 0.06 0.01 -0.04 2.63 2.66 1h3dA1 MET 297 HG3 0.01 -0.06 -0.28 -0.04 2.56 2.19 1h3dA1 MET 297 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.91 1h3dA1 MET 298 H 0.00 0.22 0.02 -0.55 8.47 8.16 1h3dA1 MET 298 HA 0.00 0.17 0.86 -0.75 4.52 4.80 1h3dA1 MET 298 HB2 -0.00 0.01 -0.12 -0.04 2.15 1.99 1h3dA1 MET 298 HB3 -0.00 -0.02 0.15 -0.04 2.03 2.11 1h3dA1 MET 298 HG2 -0.00 -0.03 -0.02 -0.04 2.63 2.54 1h3dA1 MET 298 HG3 0.00 -0.00 -0.12 -0.04 2.56 2.40 1h3dA1 MET 298 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.02 1h3dA1 GLU 299 H 0.01 0.20 -0.05 -0.55 8.60 8.21 1h3dA1 GLU 299 HA 0.01 0.27 0.78 -0.75 4.29 4.60 1h3dA1 GLU 299 HB2 0.01 0.05 -0.12 -0.04 2.09 2.00 1h3dA1 GLU 299 HB3 0.01 0.00 -0.05 -0.04 1.99 1.91 1h3dA1 GLU 299 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1h3dA1 GLU 299 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36