============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 6 0.900 -7.000 2.884 126.049 -99.200 -91.000 HIS 11 0.900 -20.314 2.628 121.065 -99.200 -91.000 TYR 15 0.840 -23.273 -1.286 118.343 -99.200 -91.000 TYR 31 0.840 -8.992 11.884 120.307 -99.200 -91.000 HIS 33 0.900 -12.596 13.533 110.039 -99.200 -91.000 TYR 34 0.840 -15.897 13.300 113.973 -99.200 -91.000 PHE 77 1.000 -23.383 5.116 108.120 -99.200 -91.000 TYR 88 0.840 -24.502 16.308 82.482 -99.200 -91.000 TYR 106 0.840 -32.554 20.346 103.652 -99.200 -91.000 TYR 117 0.840 -18.874 1.160 104.442 -99.200 -91.000 PHE 154 1.000 -29.596 28.254 95.274 -99.200 -91.000 PHE 164 1.000 -16.073 12.060 102.250 -99.200 -91.000 PHE 170 1.000 -9.779 -3.121 98.051 -99.200 -91.000 HIS 179 0.900 1.966 -13.223 93.018 -99.200 -91.000 PHE 198 1.000 -7.901 -5.019 93.852 -99.200 -91.000 PHE 204 1.000 -10.569 6.379 96.060 -99.200 -91.000 TYR 237 0.840 -33.247 -21.603 100.477 -99.200 -91.000 PHE 241 1.000 -39.527 -24.490 102.509 -99.200 -91.000 PHE 250 1.000 -34.753 -19.758 107.500 -99.200 -91.000 TYR 285 0.840 -36.965 -36.087 96.960 -99.200 -91.000 TYR 313 0.840 -47.576 -32.711 110.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hwsF1 ALA 63 HA -0.04 -0.03 0.10 -0.75 4.34 3.62 3hwsF1 ALA 63 HB3 -0.08 -0.02 0.08 -0.04 1.41 1.36 3hwsF1 LEU 64 H -0.09 0.13 0.07 -0.55 8.37 7.94 3hwsF1 LEU 64 HA -0.01 0.02 0.30 -0.75 4.35 3.91 3hwsF1 LEU 64 HB2 -0.03 -0.00 -0.06 -0.04 1.64 1.51 3hwsF1 LEU 64 HB3 0.02 0.11 0.02 -0.04 1.64 1.75 3hwsF1 LEU 64 HG 0.06 -0.06 0.07 -0.04 1.64 1.67 3hwsF1 LEU 64 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.75 3hwsF1 LEU 64 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3hwsF1 PRO 65 HA 0.05 0.04 0.34 -0.51 4.44 4.36 3hwsF1 PRO 65 HB2 0.01 -0.04 -0.15 -0.04 2.28 2.06 3hwsF1 PRO 65 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.93 3hwsF1 PRO 65 HG2 -0.06 0.06 -0.09 -0.04 2.03 1.90 3hwsF1 PRO 65 HG3 -0.02 0.09 -0.10 -0.04 2.03 1.96 3hwsF1 PRO 65 HD2 -0.01 0.09 0.03 -0.04 3.68 3.75 3hwsF1 PRO 65 HD3 -0.04 0.01 -0.07 -0.04 3.65 3.51 3hwsF1 THR 66 H 0.00 0.06 0.17 -0.55 8.28 7.96 3hwsF1 THR 66 HA -0.50 0.25 0.51 -0.75 4.39 3.89 3hwsF1 THR 66 HB -0.20 0.01 0.15 -0.04 4.32 4.24 3hwsF1 THR 66 HG23 -0.04 0.05 0.10 -0.04 1.22 1.28 3hwsF1 PRO 67 HA -0.04 0.13 0.36 -0.51 4.44 4.37 3hwsF1 PRO 67 HB2 -0.09 -0.02 -0.00 -0.04 2.28 2.13 3hwsF1 PRO 67 HB3 -0.05 0.02 -0.12 -0.04 2.02 1.83 3hwsF1 PRO 67 HG2 -0.23 0.05 0.07 -0.04 2.03 1.87 3hwsF1 PRO 67 HG3 -0.16 0.17 0.04 -0.04 2.03 2.03 3hwsF1 PRO 67 HD2 -0.57 0.05 0.22 -0.04 3.68 3.35 3hwsF1 PRO 67 HD3 -1.80 0.28 0.22 -0.04 3.65 2.30 3hwsF1 HIS 68 H 0.02 0.13 -0.31 -0.55 8.41 7.71 3hwsF1 HIS 68 HA -0.03 0.06 0.38 -0.75 4.63 4.28 3hwsF1 HIS 68 HB2 -0.07 -0.00 0.07 -0.04 3.26 3.22 3hwsF1 HIS 68 HB3 -0.04 0.05 -0.07 -0.04 3.20 3.11 3hwsF1 HIS 68 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 3hwsF1 HIS 68 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 3hwsF1 GLU 69 H 0.04 0.15 -0.24 -0.55 8.60 8.01 3hwsF1 GLU 69 HA 0.05 0.03 0.42 -0.75 4.29 4.04 3hwsF1 GLU 69 HB2 0.01 0.14 0.05 -0.04 2.09 2.25 3hwsF1 GLU 69 HB3 0.02 0.04 -0.02 -0.04 1.99 2.00 3hwsF1 GLU 69 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 3hwsF1 GLU 69 HG3 0.02 -0.11 0.06 -0.04 2.34 2.27 3hwsF1 ILE 70 H 0.00 0.51 -0.22 -0.55 8.25 8.00 3hwsF1 ILE 70 HA -0.00 0.07 0.32 -0.75 4.18 3.82 3hwsF1 ILE 70 HB 0.01 0.01 0.12 -0.04 1.89 1.99 3hwsF1 ILE 70 HG12 -0.00 0.00 -0.10 -0.04 1.49 1.35 3hwsF1 ILE 70 HG13 0.03 0.12 -0.30 -0.04 1.21 1.01 3hwsF1 ILE 70 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 3hwsF1 ILE 70 HD13 0.11 0.03 -0.06 -0.04 0.88 0.92 3hwsF1 ARG 71 H -0.02 0.62 -0.11 -0.55 8.46 8.40 3hwsF1 ARG 71 HA 0.00 0.01 0.33 -0.75 4.34 3.93 3hwsF1 ARG 71 HB2 -0.06 0.06 0.01 -0.04 1.90 1.87 3hwsF1 ARG 71 HB3 -0.09 0.09 0.06 -0.04 1.80 1.82 3hwsF1 ARG 71 HG2 -0.03 -0.02 -0.19 -0.04 1.67 1.38 3hwsF1 ARG 71 HG3 -0.03 -0.09 -0.11 -0.04 1.67 1.40 3hwsF1 ARG 71 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.07 3hwsF1 ARG 71 HD3 -0.10 0.01 -0.08 -0.04 3.22 3.01 3hwsF1 ASN 72 H 0.01 0.45 -0.25 -0.55 8.53 8.19 3hwsF1 ASN 72 HA 0.01 -0.02 0.41 -0.75 4.76 4.40 3hwsF1 ASN 72 HB2 0.05 0.15 0.14 -0.04 2.88 3.18 3hwsF1 ASN 72 HB3 0.04 -0.03 0.01 -0.04 2.79 2.76 3hwsF1 ASN 72 HD21 0.12 -0.09 -0.02 -0.04 7.03 6.99 3hwsF1 ASN 72 HD22 0.08 0.02 -0.07 -0.04 7.74 7.72 3hwsF1 HIS 73 H 0.13 0.46 -0.36 -0.55 8.41 8.09 3hwsF1 HIS 73 HA 0.04 0.03 0.57 -0.75 4.63 4.52 3hwsF1 HIS 73 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 3hwsF1 HIS 73 HB3 -0.02 0.18 0.13 -0.04 3.20 3.45 3hwsF1 HIS 73 HD2 -0.12 0.00 -0.46 -0.04 6.97 6.34 3hwsF1 HIS 73 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3hwsF1 LEU 74 H 0.10 0.47 -0.10 -0.55 8.37 8.29 3hwsF1 LEU 74 HA 0.06 0.00 0.52 -0.75 4.35 4.18 3hwsF1 LEU 74 HB2 0.03 0.16 0.18 -0.04 1.64 1.96 3hwsF1 LEU 74 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.52 3hwsF1 LEU 74 HG 0.04 0.16 -0.05 -0.04 1.64 1.75 3hwsF1 LEU 74 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 3hwsF1 LEU 74 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3hwsF1 ASP 75 H 0.02 0.40 -0.32 -0.55 8.40 7.95 3hwsF1 ASP 75 HA 0.00 0.13 0.43 -0.75 4.63 4.44 3hwsF1 ASP 75 HB2 0.00 0.27 0.16 -0.04 2.71 3.10 3hwsF1 ASP 75 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 3hwsF1 ASP 76 H -0.02 0.30 -0.42 -0.55 8.40 7.72 3hwsF1 ASP 76 HA -0.05 0.02 0.37 -0.75 4.63 4.21 3hwsF1 ASP 76 HB2 -0.09 0.20 0.10 -0.04 2.71 2.88 3hwsF1 ASP 76 HB3 -0.12 -0.06 0.02 -0.04 2.70 2.50 3hwsF1 TYR 77 H 0.13 0.27 -0.42 -0.55 8.29 7.72 3hwsF1 TYR 77 HA -0.07 0.10 0.75 -0.75 4.56 4.58 3hwsF1 TYR 77 HB2 -0.07 0.10 0.11 -0.04 3.06 3.15 3hwsF1 TYR 77 HB3 -0.06 -0.12 -0.09 -0.04 2.98 2.67 3hwsF1 TYR 77 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.88 3hwsF1 TYR 77 HE2 -0.13 -0.01 -0.05 -0.04 6.85 6.63 3hwsF1 VAL 78 H 0.06 0.76 0.11 -0.55 8.24 8.62 3hwsF1 VAL 78 HA 0.01 -0.01 0.96 -0.75 4.13 4.34 3hwsF1 VAL 78 HB 0.03 0.07 0.02 -0.04 2.12 2.20 3hwsF1 VAL 78 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 3hwsF1 VAL 78 HG23 0.02 -0.05 -0.09 -0.04 0.95 0.79 3hwsF1 ILE 79 H -0.00 -0.03 0.15 -0.55 8.25 7.82 3hwsF1 ILE 79 HA -0.01 0.24 0.88 -0.75 4.18 4.53 3hwsF1 ILE 79 HB -0.01 -0.11 0.12 -0.04 1.89 1.85 3hwsF1 ILE 79 HG12 -0.02 0.15 -0.04 -0.04 1.49 1.54 3hwsF1 ILE 79 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 3hwsF1 ILE 79 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3hwsF1 ILE 79 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.81 3hwsF1 GLY 80 H -0.01 0.12 0.12 -0.55 8.43 8.13 3hwsF1 GLY 80 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 3hwsF1 GLY 80 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 3hwsF1 GLN 81 H -0.00 0.08 0.17 -0.55 8.47 8.18 3hwsF1 GLN 81 HA -0.00 -0.05 0.41 -0.75 4.36 3.96 3hwsF1 GLN 81 HB2 -0.00 0.29 0.14 -0.04 2.15 2.54 3hwsF1 GLN 81 HB3 -0.00 -0.07 0.19 -0.04 2.02 2.10 3hwsF1 GLN 81 HG2 0.00 0.15 -0.37 -0.04 2.40 2.14 3hwsF1 GLN 81 HG3 0.00 0.09 -0.04 -0.04 2.39 2.41 3hwsF1 GLN 81 HE21 0.00 -0.12 0.16 -0.04 6.97 6.97 3hwsF1 GLN 81 HE22 -0.00 -0.02 0.25 -0.04 7.69 7.87 3hwsF1 GLU 82 H -0.01 0.08 0.01 -0.55 8.60 8.13 3hwsF1 GLU 82 HA -0.02 0.19 0.28 -0.75 4.29 3.99 3hwsF1 GLU 82 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 3hwsF1 GLU 82 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 3hwsF1 GLU 82 HG2 -0.01 -0.10 -0.05 -0.04 2.34 2.14 3hwsF1 GLU 82 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.34 3hwsF1 GLN 83 H -0.01 0.04 -0.07 -0.55 8.47 7.88 3hwsF1 GLN 83 HA -0.02 0.14 0.46 -0.75 4.36 4.19 3hwsF1 GLN 83 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 3hwsF1 GLN 83 HB3 -0.01 0.12 0.02 -0.04 2.02 2.10 3hwsF1 GLN 83 HG2 -0.01 -0.11 0.04 -0.04 2.40 2.28 3hwsF1 GLN 83 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 3hwsF1 GLN 83 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.97 3hwsF1 GLN 83 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 3hwsF1 ALA 84 H -0.01 0.03 -0.23 -0.55 8.40 7.64 3hwsF1 ALA 84 HA -0.01 0.08 0.51 -0.75 4.34 4.18 3hwsF1 ALA 84 HB3 -0.00 0.10 0.01 -0.04 1.41 1.48 3hwsF1 LYS 85 H -0.01 0.52 -0.12 -0.55 8.42 8.26 3hwsF1 LYS 85 HA -0.01 0.01 0.35 -0.75 4.32 3.92 3hwsF1 LYS 85 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 3hwsF1 LYS 85 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 3hwsF1 LYS 85 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.33 3hwsF1 LYS 85 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 3hwsF1 LYS 85 HD2 -0.01 -0.15 -0.28 -0.04 1.69 1.20 3hwsF1 LYS 85 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 3hwsF1 LYS 85 HE2 0.01 0.00 -0.29 -0.04 2.99 2.67 3hwsF1 LYS 85 HE3 -0.00 0.08 -0.19 -0.04 2.99 2.84 3hwsF1 LYS 86 H -0.02 0.49 -0.23 -0.55 8.42 8.10 3hwsF1 LYS 86 HA -0.05 -0.00 0.35 -0.75 4.32 3.87 3hwsF1 LYS 86 HB2 -0.04 0.09 0.15 -0.04 1.87 2.02 3hwsF1 LYS 86 HB3 -0.02 0.11 0.10 -0.04 1.79 1.93 3hwsF1 LYS 86 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.34 3hwsF1 LYS 86 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.33 3hwsF1 LYS 86 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 3hwsF1 LYS 86 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3hwsF1 LYS 86 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 3hwsF1 LYS 86 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 3hwsF1 VAL 87 H -0.01 0.39 -0.26 -0.55 8.24 7.81 3hwsF1 VAL 87 HA 0.00 0.03 0.45 -0.75 4.13 3.85 3hwsF1 VAL 87 HB -0.00 0.05 0.17 -0.04 2.12 2.30 3hwsF1 VAL 87 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 3hwsF1 VAL 87 HG23 -0.01 0.08 0.09 -0.04 0.95 1.08 3hwsF1 LEU 88 H 0.00 0.60 -0.03 -0.55 8.37 8.40 3hwsF1 LEU 88 HA 0.02 0.02 0.35 -0.75 4.35 3.99 3hwsF1 LEU 88 HB2 0.00 0.09 0.09 -0.04 1.64 1.78 3hwsF1 LEU 88 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 3hwsF1 LEU 88 HG 0.01 0.00 -0.08 -0.04 1.64 1.54 3hwsF1 LEU 88 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 3hwsF1 LEU 88 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 3hwsF1 ALA 89 H 0.01 0.61 -0.26 -0.55 8.40 8.21 3hwsF1 ALA 89 HA 0.04 0.02 0.35 -0.75 4.34 3.99 3hwsF1 ALA 89 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3hwsF1 VAL 90 H 0.02 0.51 -0.09 -0.55 8.24 8.14 3hwsF1 VAL 90 HA 0.10 -0.03 0.44 -0.75 4.13 3.89 3hwsF1 VAL 90 HB 0.04 0.09 0.18 -0.04 2.12 2.38 3hwsF1 VAL 90 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.93 3hwsF1 VAL 90 HG23 0.01 0.09 0.10 -0.04 0.95 1.10 3hwsF1 ALA 91 H 0.05 0.67 -0.01 -0.55 8.40 8.57 3hwsF1 ALA 91 HA 0.06 0.00 0.34 -0.75 4.34 3.98 3hwsF1 ALA 91 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3hwsF1 VAL 92 H 0.08 0.60 -0.21 -0.55 8.24 8.16 3hwsF1 VAL 92 HA 0.07 0.07 0.46 -0.75 4.13 3.98 3hwsF1 VAL 92 HB 0.12 0.06 0.12 -0.04 2.12 2.38 3hwsF1 VAL 92 HG13 0.27 -0.00 -0.14 -0.04 0.97 1.06 3hwsF1 VAL 92 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.95 3hwsF1 TYR 93 H 0.23 0.57 -0.05 -0.55 8.29 8.49 3hwsF1 TYR 93 HA 0.13 0.03 0.39 -0.75 4.56 4.35 3hwsF1 TYR 93 HB2 0.05 0.03 0.16 -0.04 3.06 3.26 3hwsF1 TYR 93 HB3 0.05 0.01 0.26 -0.04 2.98 3.26 3hwsF1 TYR 93 HD2 0.04 0.14 -0.05 -0.04 7.15 7.24 3hwsF1 TYR 93 HE2 0.02 0.09 -0.12 -0.04 6.85 6.81 3hwsF1 ASN 94 H 0.20 0.77 0.04 -0.55 8.53 8.99 3hwsF1 ASN 94 HA -0.04 -0.05 0.37 -0.75 4.76 4.29 3hwsF1 ASN 94 HB2 0.07 0.12 0.08 -0.04 2.88 3.11 3hwsF1 ASN 94 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 3hwsF1 ASN 94 HD21 0.07 -0.09 -0.04 -0.04 7.03 6.94 3hwsF1 ASN 94 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 3hwsF1 HIS 95 H 0.11 0.43 -0.42 -0.55 8.41 7.98 3hwsF1 HIS 95 HA -0.10 -0.01 0.35 -0.75 4.63 4.12 3hwsF1 HIS 95 HB2 -0.10 0.07 0.18 -0.04 3.26 3.37 3hwsF1 HIS 95 HB3 -0.19 0.15 0.28 -0.04 3.20 3.39 3hwsF1 HIS 95 HD2 -1.50 -0.04 -0.07 -0.04 6.97 5.31 3hwsF1 HIS 95 HE1 -0.08 0.23 -0.24 -0.04 7.75 7.62 3hwsF1 TYR 96 H 0.11 0.57 0.05 -0.55 8.29 8.46 3hwsF1 TYR 96 HA -0.13 0.09 0.52 -0.75 4.56 4.28 3hwsF1 TYR 96 HB2 -0.04 0.05 0.16 -0.04 3.06 3.18 3hwsF1 TYR 96 HB3 -0.05 -0.07 0.07 -0.04 2.98 2.89 3hwsF1 TYR 96 HD2 0.04 -0.00 0.05 -0.04 7.15 7.19 3hwsF1 TYR 96 HE2 0.04 -0.00 0.07 -0.04 6.85 6.92 3hwsF1 LYS 97 H -0.17 0.73 -0.02 -0.55 8.42 8.40 3hwsF1 LYS 97 HA -0.14 0.01 0.60 -0.75 4.32 4.04 3hwsF1 LYS 97 HB2 -0.68 0.04 0.07 -0.04 1.87 1.26 3hwsF1 LYS 97 HB3 -0.27 0.05 0.05 -0.04 1.79 1.59 3hwsF1 LYS 97 HG2 -0.11 -0.01 -0.04 -0.04 1.46 1.25 3hwsF1 LYS 97 HG3 -0.16 -0.02 0.07 -0.04 1.46 1.31 3hwsF1 LYS 97 HD2 -0.38 -0.01 -0.03 -0.04 1.69 1.22 3hwsF1 LYS 97 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 3hwsF1 LYS 97 HE2 0.11 -0.06 -0.01 -0.04 2.99 2.99 3hwsF1 LYS 97 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3hwsF1 ARG 98 H -0.13 0.56 -0.30 -0.55 8.46 8.04 3hwsF1 ARG 98 HA -0.07 0.01 0.48 -0.75 4.34 4.00 3hwsF1 ARG 98 HB2 -0.06 -0.11 0.05 -0.04 1.90 1.73 3hwsF1 ARG 98 HB3 -0.13 0.22 0.14 -0.04 1.80 2.00 3hwsF1 ARG 98 HG2 -0.09 -0.03 -0.21 -0.04 1.67 1.30 3hwsF1 ARG 98 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.46 3hwsF1 ARG 98 HD2 -0.07 0.10 -0.09 -0.04 3.22 3.12 3hwsF1 ARG 98 HD3 -0.04 -0.05 -0.09 -0.04 3.22 3.00 3hwsF1 LEU 99 H -0.18 0.29 -0.18 -0.55 8.37 7.75 3hwsF1 LEU 99 HA -0.15 0.02 0.56 -0.75 4.35 4.03 3hwsF1 LEU 99 HB2 -0.13 0.01 0.24 -0.04 1.64 1.71 3hwsF1 LEU 99 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.41 3hwsF1 LEU 99 HG -0.80 0.26 0.05 -0.04 1.64 1.10 3hwsF1 LEU 99 HD13 -0.28 0.05 0.01 -0.04 0.93 0.67 3hwsF1 LEU 99 HD23 -0.23 -0.02 0.04 -0.04 0.89 0.64 3hwsF1 ARG 100 H -0.05 0.44 -0.04 -0.55 8.46 8.26 3hwsF1 ARG 100 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 3hwsF1 ARG 100 HB2 -0.01 0.04 0.15 -0.04 1.90 2.03 3hwsF1 ARG 100 HB3 -0.04 0.06 0.15 -0.04 1.80 1.93 3hwsF1 ARG 100 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 3hwsF1 ARG 100 HG3 -0.02 0.02 -0.29 -0.04 1.67 1.35 3hwsF1 ARG 100 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.09 3hwsF1 ARG 100 HD3 -0.01 0.01 0.04 -0.04 3.22 3.21 3hwsF1 ASN 101 H -0.04 0.28 -0.22 -0.55 8.53 8.00 3hwsF1 ASN 101 HA -0.02 -0.06 0.42 -0.75 4.76 4.34 3hwsF1 ASN 101 HB2 -0.04 0.08 0.05 -0.04 2.88 2.93 3hwsF1 ASN 101 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 3hwsF1 ASN 101 HD21 -0.02 -0.10 0.02 -0.04 7.03 6.88 3hwsF1 ASN 101 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.66 3hwsF1 GLY 102 H -0.05 0.31 -0.43 -0.55 8.43 7.71 3hwsF1 GLY 102 HA2 -0.05 0.01 0.44 -0.51 4.01 3.91 3hwsF1 GLY 102 HA3 -0.03 0.00 0.61 -0.51 4.01 4.09 3hwsF1 ASP 103 H -0.03 0.07 0.18 -0.55 8.40 8.07 3hwsF1 ASP 103 HA -0.02 0.09 0.51 -0.75 4.63 4.45 3hwsF1 ASP 103 HB2 -0.02 -0.22 0.20 -0.04 2.71 2.62 3hwsF1 ASP 103 HB3 -0.03 0.09 0.16 -0.04 2.70 2.88 3hwsF1 THR 104 H -0.02 -0.05 -0.08 -0.55 8.28 7.58 3hwsF1 THR 104 HA -0.01 0.02 0.46 -0.75 4.39 4.11 3hwsF1 THR 104 HB -0.01 -0.11 0.09 -0.04 4.32 4.26 3hwsF1 THR 104 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.21 3hwsF1 SER 105 H -0.01 -0.04 0.15 -0.55 8.46 8.01 3hwsF1 SER 105 HA -0.01 -0.09 0.40 -0.75 4.49 4.03 3hwsF1 SER 105 HB2 -0.01 0.44 0.28 -0.04 3.95 4.62 3hwsF1 SER 105 HB3 -0.01 -0.16 0.18 -0.04 3.93 3.91 3hwsF1 ASN 106 H -0.00 0.10 0.13 -0.55 8.53 8.22 3hwsF1 ASN 106 HA -0.00 -0.02 0.36 -0.75 4.76 4.35 3hwsF1 ASN 106 HB2 -0.01 0.37 0.22 -0.04 2.88 3.42 3hwsF1 ASN 106 HB3 -0.00 -0.07 0.13 -0.04 2.79 2.80 3hwsF1 ASN 106 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 3hwsF1 ASN 106 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.62 3hwsF1 GLY 107 H -0.00 0.02 -0.78 -0.55 8.43 7.12 3hwsF1 GLY 107 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 3hwsF1 GLY 107 HA3 -0.00 0.07 0.45 -0.51 4.01 4.02 3hwsF1 VAL 108 H -0.01 0.42 -0.17 -0.55 8.24 7.94 3hwsF1 VAL 108 HA -0.00 0.09 0.85 -0.75 4.13 4.32 3hwsF1 VAL 108 HB -0.00 0.02 -0.04 -0.04 2.12 2.05 3hwsF1 VAL 108 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 3hwsF1 VAL 108 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 3hwsF1 GLU 109 H -0.01 0.13 0.15 -0.55 8.60 8.33 3hwsF1 GLU 109 HA -0.01 0.34 0.94 -0.75 4.29 4.80 3hwsF1 GLU 109 HB2 -0.01 0.04 0.01 -0.04 2.09 2.09 3hwsF1 GLU 109 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.83 3hwsF1 GLU 109 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3hwsF1 GLU 109 HG3 -0.01 0.02 -0.45 -0.04 2.34 1.86 3hwsF1 LEU 110 H -0.01 0.25 0.12 -0.55 8.37 8.18 3hwsF1 LEU 110 HA -0.01 0.11 0.95 -0.75 4.35 4.65 3hwsF1 LEU 110 HB2 -0.02 0.06 0.06 -0.04 1.64 1.71 3hwsF1 LEU 110 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.53 3hwsF1 LEU 110 HG -0.01 -0.00 -0.24 -0.04 1.64 1.36 3hwsF1 LEU 110 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.69 3hwsF1 LEU 110 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 3hwsF1 GLY 111 H -0.01 0.10 0.13 -0.55 8.43 8.11 3hwsF1 GLY 111 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 3hwsF1 GLY 111 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 3hwsF1 LYS 112 H -0.00 -0.07 -0.15 -0.55 8.42 7.64 3hwsF1 LYS 112 HA 0.01 -0.02 0.20 -0.75 4.32 3.76 3hwsF1 ASN 114 HA -0.01 -0.09 0.46 -0.75 4.76 4.37 3hwsF1 ASN 114 HB2 -0.05 0.25 0.08 -0.04 2.88 3.12 3hwsF1 ASN 114 HB3 -0.05 -0.10 0.08 -0.04 2.79 2.68 3hwsF1 ASN 114 HD21 0.18 0.18 0.24 -0.04 7.03 7.60 3hwsF1 ASN 114 HD22 0.05 -0.16 0.32 -0.04 7.74 7.91 3hwsF1 ILE 115 H 0.01 0.42 0.31 -0.55 8.25 8.44 3hwsF1 ILE 115 HA -0.01 0.26 0.95 -0.75 4.18 4.62 3hwsF1 ILE 115 HB 0.03 -0.12 0.02 -0.04 1.89 1.78 3hwsF1 ILE 115 HG12 -0.00 0.06 -0.26 -0.04 1.49 1.25 3hwsF1 ILE 115 HG13 -0.02 0.09 -0.10 -0.04 1.21 1.13 3hwsF1 ILE 115 HG23 0.02 -0.04 -0.21 -0.04 0.93 0.65 3hwsF1 ILE 115 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 3hwsF1 LEU 116 H -0.01 0.68 0.25 -0.55 8.37 8.74 3hwsF1 LEU 116 HA 0.04 0.13 1.09 -0.75 4.35 4.85 3hwsF1 LEU 116 HB2 -0.03 0.05 -0.00 -0.04 1.64 1.62 3hwsF1 LEU 116 HB3 -0.05 0.16 0.20 -0.04 1.64 1.91 3hwsF1 LEU 116 HG -0.12 -0.11 -0.26 -0.04 1.64 1.11 3hwsF1 LEU 116 HD13 0.10 0.05 -0.08 -0.04 0.93 0.95 3hwsF1 LEU 116 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 3hwsF1 LEU 117 H 0.10 0.36 0.08 -0.55 8.37 8.37 3hwsF1 LEU 117 HA 0.04 0.18 0.74 -0.75 4.35 4.55 3hwsF1 LEU 117 HB2 0.20 -0.02 -0.01 -0.04 1.64 1.77 3hwsF1 LEU 117 HB3 0.12 -0.15 -0.07 -0.04 1.64 1.50 3hwsF1 LEU 117 HG 0.09 0.06 -0.16 -0.04 1.64 1.59 3hwsF1 LEU 117 HD13 0.09 -0.05 -0.10 -0.04 0.93 0.83 3hwsF1 LEU 117 HD23 0.03 0.01 -0.13 -0.04 0.89 0.77 3hwsF1 ILE 118 H 0.00 0.87 0.40 -0.55 8.25 8.97 3hwsF1 ILE 118 HA 0.09 0.30 1.09 -0.75 4.18 4.90 3hwsF1 ILE 118 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 3hwsF1 ILE 118 HG12 -0.51 -0.03 -0.21 -0.04 1.49 0.69 3hwsF1 ILE 118 HG13 -0.17 0.09 -0.40 -0.04 1.21 0.69 3hwsF1 ILE 118 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 3hwsF1 ILE 118 HD13 -0.39 0.00 -0.13 -0.04 0.88 0.32 3hwsF1 GLY 119 H 0.11 0.39 0.19 -0.55 8.43 8.57 3hwsF1 GLY 119 HA2 0.04 0.21 0.65 -0.51 4.01 4.39 3hwsF1 GLY 119 HA3 0.05 -0.09 0.33 -0.51 4.01 3.78 3hwsF1 PRO 120 HA 0.05 0.07 0.40 -0.51 4.44 4.45 3hwsF1 PRO 120 HB2 0.03 -0.02 -0.21 -0.04 2.28 2.04 3hwsF1 PRO 120 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 3hwsF1 PRO 120 HG2 0.02 0.03 -0.10 -0.04 2.03 1.95 3hwsF1 PRO 120 HG3 0.03 0.13 0.03 -0.04 2.03 2.18 3hwsF1 PRO 120 HD2 0.03 0.02 0.06 -0.04 3.68 3.74 3hwsF1 PRO 120 HD3 0.03 0.31 0.22 -0.04 3.65 4.17 3hwsF1 THR 121 H 0.04 0.17 0.17 -0.55 8.28 8.11 3hwsF1 THR 121 HA 0.05 0.04 0.69 -0.75 4.39 4.41 3hwsF1 THR 121 HB 0.03 -0.03 0.20 -0.04 4.32 4.48 3hwsF1 THR 121 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 3hwsF1 GLY 122 H 0.04 0.07 0.21 -0.55 8.43 8.20 3hwsF1 GLY 122 HA2 0.02 0.00 0.29 -0.51 4.01 3.80 3hwsF1 GLY 122 HA3 0.02 0.17 0.62 -0.51 4.01 4.31 3hwsF1 SER 123 H 0.03 0.05 0.06 -0.55 8.46 8.05 3hwsF1 SER 123 HA 0.01 0.10 0.86 -0.75 4.49 4.71 3hwsF1 SER 123 HB2 0.02 0.10 -0.00 -0.04 3.95 4.03 3hwsF1 SER 123 HB3 0.03 0.04 -0.21 -0.04 3.93 3.74 3hwsF1 GLY 124 H 0.01 -0.13 0.08 -0.55 8.43 7.85 3hwsF1 GLY 124 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 3hwsF1 GLY 124 HA3 -0.00 0.40 0.81 -0.51 4.01 4.70 3hwsF1 LYS 125 H 0.02 0.03 -0.01 -0.55 8.42 7.90 3hwsF1 LYS 125 HA -0.01 0.19 0.24 -0.75 4.32 3.98 3hwsF1 LYS 125 HB2 0.10 -0.15 0.10 -0.04 1.87 1.89 3hwsF1 LYS 125 HB3 0.15 0.12 -0.04 -0.04 1.79 1.97 3hwsF1 LYS 125 HG2 0.06 0.10 -0.12 -0.04 1.46 1.46 3hwsF1 LYS 125 HG3 0.06 -0.09 -0.02 -0.04 1.46 1.37 3hwsF1 LYS 125 HD2 0.15 0.10 -0.13 -0.04 1.69 1.77 3hwsF1 LYS 125 HD3 0.11 0.06 -0.11 -0.04 1.68 1.69 3hwsF1 LYS 125 HE2 0.25 -0.02 -0.04 -0.04 2.99 3.14 3hwsF1 LYS 125 HE3 0.16 -0.08 -0.12 -0.04 2.99 2.90 3hwsF1 THR 126 H -0.06 -0.01 -0.10 -0.55 8.28 7.55 3hwsF1 THR 126 HA -0.77 0.14 0.32 -0.75 4.39 3.33 3hwsF1 THR 126 HB -0.05 -0.04 -0.01 -0.04 4.32 4.17 3hwsF1 THR 126 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.13 3hwsF1 LEU 127 H -0.08 -0.11 -0.37 -0.55 8.37 7.27 3hwsF1 LEU 127 HA -0.09 0.07 0.34 -0.75 4.35 3.91 3hwsF1 LEU 127 HB2 -0.02 -0.22 0.05 -0.04 1.64 1.41 3hwsF1 LEU 127 HB3 -0.02 0.15 0.01 -0.04 1.64 1.74 3hwsF1 LEU 127 HG 0.09 0.07 -0.08 -0.04 1.64 1.68 3hwsF1 LEU 127 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 3hwsF1 LEU 127 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 3hwsF1 LEU 128 H -0.09 0.69 -0.15 -0.55 8.37 8.27 3hwsF1 LEU 128 HA -0.09 0.02 0.33 -0.75 4.35 3.86 3hwsF1 LEU 128 HB2 -0.07 0.11 0.08 -0.04 1.64 1.72 3hwsF1 LEU 128 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.49 3hwsF1 LEU 128 HG -0.03 0.16 -0.09 -0.04 1.64 1.64 3hwsF1 LEU 128 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3hwsF1 LEU 128 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3hwsF1 ALA 129 H -0.24 0.41 -0.16 -0.55 8.40 7.87 3hwsF1 ALA 129 HA -0.08 0.06 0.31 -0.75 4.34 3.89 3hwsF1 ALA 129 HB3 -0.16 0.01 0.03 -0.04 1.41 1.24 3hwsF1 GLU 130 H -0.43 0.46 -0.10 -0.55 8.60 7.98 3hwsF1 GLU 130 HA -1.31 0.06 0.35 -0.75 4.29 2.64 3hwsF1 GLU 130 HB2 -0.32 0.04 0.10 -0.04 2.09 1.87 3hwsF1 GLU 130 HB3 -0.42 -0.00 -0.02 -0.04 1.99 1.51 3hwsF1 GLU 130 HG2 -1.31 0.01 -0.03 -0.04 2.34 0.96 3hwsF1 GLU 130 HG3 -0.39 0.10 0.02 -0.04 2.34 2.04 3hwsF1 THR 131 H -0.28 0.57 -0.17 -0.55 8.28 7.85 3hwsF1 THR 131 HA -0.39 -0.01 0.37 -0.75 4.39 3.61 3hwsF1 THR 131 HB -0.21 0.08 0.13 -0.04 4.32 4.28 3hwsF1 THR 131 HG23 -0.28 -0.01 -0.16 -0.04 1.22 0.72 3hwsF1 LEU 132 H -0.16 0.61 -0.13 -0.55 8.37 8.14 3hwsF1 LEU 132 HA -0.11 -0.04 0.32 -0.75 4.35 3.76 3hwsF1 LEU 132 HB2 -0.06 0.18 0.10 -0.04 1.64 1.83 3hwsF1 LEU 132 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 3hwsF1 LEU 132 HG -0.06 0.23 0.02 -0.04 1.64 1.78 3hwsF1 LEU 132 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 3hwsF1 LEU 132 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 3hwsF1 ALA 133 H -0.17 0.33 -0.38 -0.55 8.40 7.64 3hwsF1 ALA 133 HA -0.02 0.08 0.39 -0.75 4.34 4.03 3hwsF1 ALA 133 HB3 -0.00 0.11 0.05 -0.04 1.41 1.52 3hwsF1 ARG 134 H -0.18 0.42 -0.05 -0.55 8.46 8.10 3hwsF1 ARG 134 HA -0.07 0.04 0.45 -0.75 4.34 4.01 3hwsF1 ARG 134 HB2 -0.15 0.05 0.16 -0.04 1.90 1.92 3hwsF1 ARG 134 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 3hwsF1 ARG 134 HG2 -0.06 -0.03 0.01 -0.04 1.67 1.55 3hwsF1 ARG 134 HG3 -0.17 0.27 0.06 -0.04 1.67 1.79 3hwsF1 ARG 134 HD2 -0.06 -0.07 -0.07 -0.04 3.22 2.99 3hwsF1 ARG 134 HD3 -0.17 -0.05 -0.09 -0.04 3.22 2.88 3hwsF1 LEU 135 H -0.27 0.59 -0.06 -0.55 8.37 8.08 3hwsF1 LEU 135 HA -0.32 -0.00 0.40 -0.75 4.35 3.67 3hwsF1 LEU 135 HB2 -1.43 -0.07 0.04 -0.04 1.64 0.14 3hwsF1 LEU 135 HB3 -0.40 0.13 0.05 -0.04 1.64 1.38 3hwsF1 LEU 135 HG -0.24 0.06 -0.25 -0.04 1.64 1.16 3hwsF1 LEU 135 HD13 -0.34 -0.02 0.03 -0.04 0.93 0.56 3hwsF1 LEU 135 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.54 3hwsF1 LEU 136 H -0.16 0.31 -0.47 -0.55 8.37 7.50 3hwsF1 LEU 136 HA -0.16 0.07 0.69 -0.75 4.35 4.20 3hwsF1 LEU 136 HB2 -0.17 0.09 0.06 -0.04 1.64 1.57 3hwsF1 LEU 136 HB3 -0.36 -0.03 0.13 -0.04 1.64 1.33 3hwsF1 LEU 136 HG -0.13 0.12 0.00 -0.04 1.64 1.59 3hwsF1 LEU 136 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 3hwsF1 LEU 136 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.60 3hwsF1 ASP 137 H -0.10 0.32 -0.46 -0.55 8.40 7.61 3hwsF1 ASP 137 HA -0.04 -0.02 0.32 -0.75 4.63 4.13 3hwsF1 ASP 137 HB2 -0.05 -0.02 -0.03 -0.04 2.71 2.56 3hwsF1 ASP 137 HB3 -0.06 0.11 -0.03 -0.04 2.70 2.67 3hwsF1 VAL 138 H -0.05 0.57 -0.07 -0.55 8.24 8.14 3hwsF1 VAL 138 HA -0.01 0.19 0.90 -0.75 4.13 4.47 3hwsF1 VAL 138 HB -0.02 -0.12 -0.02 -0.04 2.12 1.91 3hwsF1 VAL 138 HG13 0.12 0.04 -0.25 -0.04 0.97 0.84 3hwsF1 VAL 138 HG23 -0.12 0.07 -0.11 -0.04 0.95 0.75 3hwsF1 PRO 139 HA 0.05 -0.03 0.41 -0.51 4.44 4.36 3hwsF1 PRO 139 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 3hwsF1 PRO 139 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 3hwsF1 PRO 139 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 3hwsF1 PRO 139 HG3 0.01 -0.01 -0.10 -0.04 2.03 1.89 3hwsF1 PRO 139 HD2 0.02 0.17 0.22 -0.04 3.68 4.05 3hwsF1 PRO 139 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 3hwsF1 PHE 140 H 0.15 0.13 0.23 -0.55 8.34 8.30 3hwsF1 PHE 140 HA -0.02 0.36 1.07 -0.75 4.62 5.28 3hwsF1 PHE 140 HB2 -0.02 0.09 -0.01 -0.04 3.15 3.16 3hwsF1 PHE 140 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.06 3hwsF1 PHE 140 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 3hwsF1 PHE 140 HE2 0.02 -0.07 -0.17 -0.04 7.38 7.12 3hwsF1 PHE 140 HZ 0.01 -0.12 -0.11 -0.04 7.32 7.07 3hwsF1 THR 141 H -0.71 0.57 0.34 -0.55 8.28 7.93 3hwsF1 THR 141 HA -0.40 0.08 0.84 -0.75 4.39 4.15 3hwsF1 THR 141 HB -0.22 0.10 0.01 -0.04 4.32 4.17 3hwsF1 THR 141 HG23 -0.14 -0.01 -0.21 -0.04 1.22 0.82 3hwsF1 MET 142 H -0.24 0.16 0.18 -0.55 8.47 8.02 3hwsF1 MET 142 HA -0.11 0.22 1.06 -0.75 4.52 4.93 3hwsF1 MET 142 HB2 0.12 -0.02 0.03 -0.04 2.15 2.24 3hwsF1 MET 142 HB3 0.06 -0.02 0.06 -0.04 2.03 2.09 3hwsF1 MET 142 HG2 0.17 0.04 -0.01 -0.04 2.63 2.79 3hwsF1 MET 142 HG3 0.52 0.02 0.09 -0.04 2.56 3.15 3hwsF1 MET 142 HE3 0.33 0.01 -0.04 -0.04 2.10 2.36 3hwsF1 ALA 143 H -0.01 0.75 0.48 -0.55 8.40 9.07 3hwsF1 ALA 143 HA -0.01 0.13 0.72 -0.75 4.34 4.42 3hwsF1 ALA 143 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 3hwsF1 ASP 144 H -0.01 0.26 0.19 -0.55 8.40 8.29 3hwsF1 ASP 144 HA -0.03 0.09 1.05 -0.75 4.63 4.99 3hwsF1 ASP 144 HB2 0.01 0.08 -0.08 -0.04 2.71 2.68 3hwsF1 ASP 144 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 3hwsF1 ALA 145 H -0.04 0.59 0.24 -0.55 8.40 8.64 3hwsF1 ALA 145 HA -0.03 0.13 0.50 -0.75 4.34 4.19 3hwsF1 ALA 145 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 3hwsF1 THR 146 H -0.02 -0.02 -0.15 -0.55 8.28 7.54 3hwsF1 THR 146 HA -0.02 0.23 0.45 -0.75 4.39 4.29 3hwsF1 THR 146 HB -0.01 0.08 0.08 -0.04 4.32 4.43 3hwsF1 THR 146 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.14 3hwsF1 THR 147 H -0.01 0.06 -0.51 -0.55 8.28 7.27 3hwsF1 THR 147 HA -0.01 0.22 0.81 -0.75 4.39 4.66 3hwsF1 THR 147 HB 0.00 -0.05 0.00 -0.04 4.32 4.23 3hwsF1 THR 147 HG23 -0.00 -0.00 0.08 -0.04 1.22 1.25 3hwsF1 LEU 148 H -0.01 0.17 -0.06 -0.55 8.37 7.92 3hwsF1 LEU 148 HA -0.01 -0.00 0.31 -0.75 4.35 3.90 3hwsF1 LEU 148 HB2 -0.01 0.00 0.14 -0.04 1.64 1.72 3hwsF1 LEU 148 HB3 -0.02 0.10 0.05 -0.04 1.64 1.72 3hwsF1 LEU 148 HG -0.01 0.24 -0.43 -0.04 1.64 1.39 3hwsF1 LEU 148 HD13 -0.02 -0.01 -0.28 -0.04 0.93 0.57 3hwsF1 LEU 148 HD23 -0.02 -0.06 -0.56 -0.04 0.89 0.21 3hwsF1 THR 149 H -0.00 0.08 -0.25 -0.55 8.28 7.56 3hwsF1 THR 149 HA 0.00 0.32 0.89 -0.75 4.39 4.86 3hwsF1 THR 149 HB 0.01 0.00 0.02 -0.04 4.32 4.31 3hwsF1 THR 149 HG23 0.00 0.06 -0.19 -0.04 1.22 1.04 3hwsF1 GLY 152 HA2 -0.01 0.04 0.24 -0.51 4.01 3.77 3hwsF1 GLY 152 HA3 -0.04 0.01 0.18 -0.51 4.01 3.65 3hwsF1 TYR 153 H 0.15 0.16 0.12 -0.55 8.29 8.17 3hwsF1 TYR 153 HA -0.01 0.09 0.35 -0.75 4.56 4.25 3hwsF1 TYR 153 HB2 -0.01 -0.06 0.14 -0.04 3.06 3.10 3hwsF1 TYR 153 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 3hwsF1 TYR 153 HD2 -0.01 0.01 0.08 -0.04 7.15 7.19 3hwsF1 TYR 153 HE2 -0.01 0.02 0.02 -0.04 6.85 6.85 3hwsF1 VAL 154 H 0.10 0.09 -0.55 -0.55 8.24 7.33 3hwsF1 VAL 154 HA 0.04 -0.04 0.08 -0.75 4.13 3.46 3hwsF1 VAL 154 HB 0.03 0.27 0.31 -0.04 2.12 2.68 3hwsF1 VAL 154 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 3hwsF1 VAL 154 HG23 0.00 0.16 -0.13 -0.04 0.95 0.94 3hwsF1 GLY 155 H 0.12 -0.01 -0.62 -0.55 8.43 7.37 3hwsF1 GLY 155 HA2 0.03 0.20 0.34 -0.51 4.01 4.07 3hwsF1 GLY 155 HA3 0.03 0.09 0.16 -0.51 4.01 3.79 3hwsF1 GLU 156 H 0.03 0.04 -0.14 -0.55 8.60 7.98 3hwsF1 GLU 156 HA -0.00 0.15 0.47 -0.75 4.29 4.15 3hwsF1 GLU 156 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 3hwsF1 GLU 156 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 3hwsF1 GLU 156 HG2 0.01 0.03 -0.22 -0.04 2.34 2.12 3hwsF1 GLU 156 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 3hwsF1 ASP 157 H 0.02 0.03 -0.49 -0.55 8.40 7.41 3hwsF1 ASP 157 HA 0.01 0.31 0.31 -0.75 4.63 4.51 3hwsF1 VAL 158 H 0.01 0.27 -0.32 -0.55 8.24 7.65 3hwsF1 VAL 158 HA 0.02 0.02 0.27 -0.75 4.13 3.68 3hwsF1 VAL 158 HB 0.02 0.07 -0.05 -0.04 2.12 2.11 3hwsF1 VAL 158 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3hwsF1 VAL 158 HG23 0.01 0.06 -0.08 -0.04 0.95 0.90 3hwsF1 GLU 159 H 0.01 0.26 -0.30 -0.55 8.60 8.02 3hwsF1 GLU 159 HA 0.01 0.11 0.41 -0.75 4.29 4.06 3hwsF1 GLU 159 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 3hwsF1 GLU 159 HB3 -0.00 0.14 0.11 -0.04 1.99 2.20 3hwsF1 GLU 159 HG2 0.00 0.11 0.17 -0.04 2.34 2.58 3hwsF1 GLU 159 HG3 0.00 -0.06 -0.39 -0.04 2.34 1.85 3hwsF1 ASN 160 H 0.00 0.92 -0.13 -0.55 8.53 8.78 3hwsF1 ASN 160 HA -0.00 -0.07 0.40 -0.75 4.76 4.33 3hwsF1 ASN 160 HB2 0.00 0.30 0.18 -0.04 2.88 3.32 3hwsF1 ASN 160 HB3 -0.00 -0.09 -0.01 -0.04 2.79 2.64 3hwsF1 ASN 160 HD21 0.01 -0.13 -0.14 -0.04 7.03 6.73 3hwsF1 ASN 160 HD22 0.01 0.12 -0.06 -0.04 7.74 7.76 3hwsF1 ILE 161 H 0.00 0.37 -0.26 -0.55 8.25 7.81 3hwsF1 ILE 161 HA -0.02 -0.04 0.28 -0.75 4.18 3.64 3hwsF1 ILE 161 HB 0.04 0.20 0.02 -0.04 1.89 2.11 3hwsF1 ILE 161 HG12 -0.00 -0.11 0.00 -0.04 1.49 1.34 3hwsF1 ILE 161 HG13 0.01 0.17 0.12 -0.04 1.21 1.46 3hwsF1 ILE 161 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 3hwsF1 ILE 161 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 3hwsF1 ILE 162 H 0.01 0.30 -0.36 -0.55 8.25 7.65 3hwsF1 ILE 162 HA -0.01 0.09 0.42 -0.75 4.18 3.93 3hwsF1 ILE 162 HB 0.01 0.16 0.19 -0.04 1.89 2.20 3hwsF1 ILE 162 HG12 0.05 0.01 0.01 -0.04 1.49 1.51 3hwsF1 ILE 162 HG13 0.06 0.03 -0.02 -0.04 1.21 1.24 3hwsF1 ILE 162 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.72 3hwsF1 ILE 162 HD13 0.05 -0.03 0.04 -0.04 0.88 0.89 3hwsF1 GLN 163 H -0.02 0.60 0.07 -0.55 8.47 8.58 3hwsF1 GLN 163 HA -0.08 -0.02 0.38 -0.75 4.36 3.88 3hwsF1 GLN 163 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 3hwsF1 GLN 163 HB3 -0.02 0.04 0.16 -0.04 2.02 2.15 3hwsF1 GLN 163 HG2 -0.03 -0.02 -0.11 -0.04 2.40 2.19 3hwsF1 GLN 163 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 3hwsF1 GLN 163 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 3hwsF1 GLN 163 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 3hwsF1 LYS 164 H -0.04 1.03 -0.03 -0.55 8.42 8.83 3hwsF1 LYS 164 HA -0.05 -0.06 0.41 -0.75 4.32 3.87 3hwsF1 LYS 164 HB2 -0.05 0.17 0.04 -0.04 1.87 1.99 3hwsF1 LYS 164 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 3hwsF1 LYS 164 HG2 -0.02 -0.09 0.00 -0.04 1.46 1.31 3hwsF1 LYS 164 HG3 -0.02 0.28 -0.12 -0.04 1.46 1.55 3hwsF1 LYS 164 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3hwsF1 LYS 164 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.48 3hwsF1 LYS 164 HE2 -0.03 -0.04 -0.14 -0.04 2.99 2.73 3hwsF1 LYS 164 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.91 3hwsF1 LEU 165 H -0.07 0.49 -0.38 -0.55 8.37 7.87 3hwsF1 LEU 165 HA -0.07 -0.01 0.35 -0.75 4.35 3.86 3hwsF1 LEU 165 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 3hwsF1 LEU 165 HB3 -0.06 0.16 0.12 -0.04 1.64 1.82 3hwsF1 LEU 165 HG -0.05 -0.08 -0.10 -0.04 1.64 1.37 3hwsF1 LEU 165 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.65 3hwsF1 LEU 165 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 3hwsF1 LEU 166 H -0.12 0.49 -0.19 -0.55 8.37 8.01 3hwsF1 LEU 166 HA -0.13 0.06 0.50 -0.75 4.35 4.03 3hwsF1 LEU 166 HB2 -0.31 0.16 0.16 -0.04 1.64 1.61 3hwsF1 LEU 166 HB3 -0.53 -0.12 -0.06 -0.04 1.64 0.89 3hwsF1 LEU 166 HG -0.09 0.02 -0.12 -0.04 1.64 1.42 3hwsF1 LEU 166 HD13 -0.07 0.14 -0.17 -0.04 0.93 0.79 3hwsF1 LEU 166 HD23 -0.08 -0.03 -0.15 -0.04 0.89 0.60 3hwsF1 GLN 167 H -0.18 0.62 -0.03 -0.55 8.47 8.33 3hwsF1 GLN 167 HA -0.13 -0.01 0.39 -0.75 4.36 3.86 3hwsF1 GLN 167 HB2 -0.04 0.12 0.16 -0.04 2.15 2.34 3hwsF1 GLN 167 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 3hwsF1 GLN 167 HG2 -0.15 0.34 0.08 -0.04 2.40 2.64 3hwsF1 GLN 167 HG3 -0.04 -0.07 -0.05 -0.04 2.39 2.19 3hwsF1 GLN 167 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.96 3hwsF1 GLN 167 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 3hwsF1 LYS 168 H -0.05 0.62 -0.11 -0.55 8.42 8.33 3hwsF1 LYS 168 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 3hwsF1 LYS 168 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 3hwsF1 LYS 168 HB3 -0.02 0.11 0.01 -0.04 1.79 1.86 3hwsF1 LYS 168 HG2 0.03 0.07 0.08 -0.04 1.46 1.60 3hwsF1 LYS 168 HG3 0.03 -0.02 0.07 -0.04 1.46 1.49 3hwsF1 LYS 168 HD2 0.02 -0.02 0.08 -0.04 1.69 1.73 3hwsF1 LYS 168 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 3hwsF1 LYS 168 HE2 0.08 0.05 0.08 -0.04 2.99 3.15 3hwsF1 LYS 168 HE3 0.05 -0.01 0.05 -0.04 2.99 3.04 3hwsF1 CYS 169 H -0.05 0.20 -0.62 -0.55 8.50 7.48 3hwsF1 CYS 169 HA 0.00 0.10 0.47 -0.75 4.58 4.40 3hwsF1 CYS 169 HB2 -0.02 0.12 0.05 -0.04 2.97 3.08 3hwsF1 CYS 169 HB3 -0.05 -0.02 0.23 -0.04 2.97 3.08 3hwsF1 ASP 170 H 0.01 0.35 -0.51 -0.55 8.40 7.71 3hwsF1 ASP 170 HA 0.11 0.05 0.30 -0.75 4.63 4.34 3hwsF1 ASP 170 HB2 0.04 0.03 -0.21 -0.04 2.71 2.53 3hwsF1 ASP 170 HB3 0.05 0.12 0.31 -0.04 2.70 3.14 3hwsF1 TYR 171 H -0.04 0.71 -0.08 -0.55 8.29 8.34 3hwsF1 TYR 171 HA 0.01 -0.03 0.17 -0.75 4.56 3.96 3hwsF1 TYR 171 HB2 0.00 0.27 -0.28 -0.04 3.06 3.01 3hwsF1 TYR 171 HB3 0.00 -0.06 0.19 -0.04 2.98 3.07 3hwsF1 TYR 171 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 3hwsF1 TYR 171 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 3hwsF1 ASP 172 H 0.05 0.28 -0.47 -0.55 8.40 7.71 3hwsF1 ASP 172 HA 0.06 0.11 0.77 -0.75 4.63 4.81 3hwsF1 ASP 172 HB2 0.04 0.13 0.05 -0.04 2.71 2.89 3hwsF1 ASP 172 HB3 0.03 0.11 0.15 -0.04 2.70 2.94 3hwsF1 VAL 173 H 0.04 0.24 0.16 -0.55 8.24 8.13 3hwsF1 VAL 173 HA 0.02 0.09 0.26 -0.75 4.13 3.75 3hwsF1 VAL 173 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 3hwsF1 VAL 173 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3hwsF1 VAL 173 HG23 0.05 0.02 0.04 -0.04 0.95 1.01 3hwsF1 GLN 174 H 0.02 0.06 -0.14 -0.55 8.47 7.86 3hwsF1 GLN 174 HA 0.02 0.12 0.42 -0.75 4.36 4.17 3hwsF1 GLN 174 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 3hwsF1 GLN 174 HB3 0.02 0.09 -0.03 -0.04 2.02 2.06 3hwsF1 GLN 174 HG2 0.02 -0.06 0.04 -0.04 2.40 2.35 3hwsF1 GLN 174 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 3hwsF1 GLN 174 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 3hwsF1 GLN 174 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 3hwsF1 LYS 175 H 0.02 0.05 -0.11 -0.55 8.42 7.82 3hwsF1 LYS 175 HA 0.03 0.10 0.42 -0.75 4.32 4.12 3hwsF1 LYS 175 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 3hwsF1 LYS 175 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 3hwsF1 LYS 175 HG2 0.01 0.05 0.07 -0.04 1.46 1.56 3hwsF1 LYS 175 HG3 0.02 -0.12 0.07 -0.04 1.46 1.39 3hwsF1 LYS 175 HD2 0.01 0.07 0.07 -0.04 1.69 1.80 3hwsF1 LYS 175 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 3hwsF1 LYS 175 HE2 0.02 0.07 0.12 -0.04 2.99 3.16 3hwsF1 LYS 175 HE3 0.02 0.03 0.06 -0.04 2.99 3.06 3hwsF1 ALA 176 H 0.01 0.35 -0.44 -0.55 8.40 7.77 3hwsF1 ALA 176 HA -0.01 0.08 0.42 -0.75 4.34 4.07 3hwsF1 ALA 176 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 3hwsF1 GLN 177 H 0.02 0.30 -0.25 -0.55 8.47 7.99 3hwsF1 GLN 177 HA 0.03 0.07 0.43 -0.75 4.36 4.14 3hwsF1 GLN 177 HB2 0.03 0.14 0.13 -0.04 2.15 2.41 3hwsF1 GLN 177 HB3 0.02 -0.08 0.02 -0.04 2.02 1.95 3hwsF1 GLN 177 HG2 0.03 -0.03 0.07 -0.04 2.40 2.42 3hwsF1 GLN 177 HG3 0.02 0.46 0.22 -0.04 2.39 3.05 3hwsF1 GLN 177 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 3hwsF1 GLN 177 HE22 0.02 -0.13 0.07 -0.04 7.69 7.61 3hwsF1 ARG 178 H 0.06 0.21 -0.30 -0.55 8.46 7.87 3hwsF1 ARG 178 HA 0.19 0.10 0.47 -0.75 4.34 4.34 3hwsF1 ARG 178 HB2 0.09 0.10 0.11 -0.04 1.90 2.15 3hwsF1 ARG 178 HB3 0.23 -0.04 0.12 -0.04 1.80 2.06 3hwsF1 ARG 178 HG2 0.12 -0.03 -0.01 -0.04 1.67 1.72 3hwsF1 ARG 178 HG3 0.07 0.08 0.01 -0.04 1.67 1.79 3hwsF1 ARG 178 HD2 0.03 -0.10 -0.09 -0.04 3.22 3.02 3hwsF1 ARG 178 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.11 3hwsF1 GLY 179 H 0.04 0.11 -0.71 -0.55 8.43 7.32 3hwsF1 GLY 179 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 3hwsF1 GLY 179 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 3hwsF1 ILE 180 H 0.04 0.53 0.33 -0.55 8.25 8.60 3hwsF1 ILE 180 HA -0.14 0.33 1.06 -0.75 4.18 4.68 3hwsF1 ILE 180 HB 0.22 -0.11 0.07 -0.04 1.89 2.03 3hwsF1 ILE 180 HG12 0.08 0.11 -0.09 -0.04 1.49 1.54 3hwsF1 ILE 180 HG13 0.16 0.08 -0.16 -0.04 1.21 1.25 3hwsF1 ILE 180 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 3hwsF1 ILE 180 HD13 0.12 -0.04 -0.14 -0.04 0.88 0.78 3hwsF1 VAL 181 H -0.26 0.71 0.35 -0.55 8.24 8.49 3hwsF1 VAL 181 HA -0.24 0.22 1.12 -0.75 4.13 4.48 3hwsF1 VAL 181 HB -0.61 0.09 0.07 -0.04 2.12 1.63 3hwsF1 VAL 181 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 3hwsF1 VAL 181 HG23 -0.26 0.01 -0.24 -0.04 0.95 0.41 3hwsF1 TYR 182 H -0.10 0.56 0.35 -0.55 8.29 8.55 3hwsF1 TYR 182 HA 0.06 0.41 1.16 -0.75 4.56 5.44 3hwsF1 TYR 182 HB2 0.29 0.02 -0.01 -0.04 3.06 3.32 3hwsF1 TYR 182 HB3 0.13 -0.06 0.17 -0.04 2.98 3.18 3hwsF1 TYR 182 HD2 0.12 0.05 -0.07 -0.04 7.15 7.20 3hwsF1 TYR 182 HE2 0.08 -0.06 -0.13 -0.04 6.85 6.69 3hwsF1 ILE 183 H -0.24 0.81 0.47 -0.55 8.25 8.75 3hwsF1 ILE 183 HA -0.17 0.17 0.99 -0.75 4.18 4.41 3hwsF1 ILE 183 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 3hwsF1 ILE 183 HG12 0.08 0.12 -0.19 -0.04 1.49 1.46 3hwsF1 ILE 183 HG13 0.10 0.05 -0.13 -0.04 1.21 1.20 3hwsF1 ILE 183 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3hwsF1 ILE 183 HD13 0.02 0.02 -0.27 -0.04 0.88 0.62 3hwsF1 ASP 184 H -0.18 0.55 0.40 -0.55 8.40 8.62 3hwsF1 ASP 184 HA -0.23 0.20 1.03 -0.75 4.63 4.87 3hwsF1 ASP 184 HB2 0.00 0.08 0.09 -0.04 2.71 2.84 3hwsF1 ASP 184 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.80 3hwsF1 GLN 185 H -0.02 0.20 0.29 -0.55 8.47 8.39 3hwsF1 GLN 185 HA -0.05 -0.06 0.46 -0.75 4.36 3.95 3hwsF1 GLN 185 HB2 -0.04 0.03 0.21 -0.04 2.15 2.31 3hwsF1 GLN 185 HB3 -0.04 0.06 0.18 -0.04 2.02 2.19 3hwsF1 GLN 185 HG2 -0.01 -0.16 -0.53 -0.04 2.40 1.66 3hwsF1 GLN 185 HG3 -0.01 -0.08 -0.06 -0.04 2.39 2.19 3hwsF1 GLN 185 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 3hwsF1 GLN 185 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 3hwsF1 ILE 186 H -0.04 0.39 -0.19 -0.55 8.25 7.86 3hwsF1 ILE 186 HA -0.05 0.13 0.34 -0.75 4.18 3.85 3hwsF1 ILE 186 HB 0.11 0.08 -0.04 -0.04 1.89 1.99 3hwsF1 ILE 186 HG12 0.15 0.05 -0.30 -0.04 1.49 1.36 3hwsF1 ILE 186 HG13 0.08 -0.03 -0.37 -0.04 1.21 0.84 3hwsF1 ILE 186 HG23 0.06 0.04 -0.15 -0.04 0.93 0.83 3hwsF1 ILE 186 HD13 0.40 0.04 -0.21 -0.04 0.88 1.06 3hwsF1 ASP 187 H -0.32 -0.04 -0.18 -0.55 8.40 7.32 3hwsF1 ASP 187 HA -0.62 0.21 0.40 -0.75 4.63 3.87 3hwsF1 ASP 187 HB2 -0.71 0.04 0.07 -0.04 2.71 2.08 3hwsF1 ASP 187 HB3 -2.46 0.08 0.05 -0.04 2.70 0.33 3hwsF1 LYS 188 H -0.13 0.11 -0.40 -0.55 8.42 7.46 3hwsF1 LYS 188 HA -0.05 0.06 0.34 -0.75 4.32 3.92 3hwsF1 LYS 188 HB2 -0.05 0.18 0.09 -0.04 1.87 2.05 3hwsF1 LYS 188 HB3 -0.04 0.05 0.01 -0.04 1.79 1.76 3hwsF1 LYS 188 HG2 -0.06 -0.22 0.08 -0.04 1.46 1.21 3hwsF1 LYS 188 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.43 3hwsF1 LYS 188 HD2 -0.03 0.10 0.02 -0.04 1.69 1.74 3hwsF1 LYS 188 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 3hwsF1 LYS 188 HE2 -0.02 -0.16 0.03 -0.04 2.99 2.79 3hwsF1 LYS 188 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3hwsF1 ILE 189 H -0.07 0.21 -0.35 -0.55 8.25 7.50 3hwsF1 ILE 189 HA -0.06 0.01 0.38 -0.75 4.18 3.76 3hwsF1 SER 190 H 0.01 0.22 -0.45 -0.55 8.46 7.68 3hwsF1 SER 190 HA -0.04 0.15 0.91 -0.75 4.49 4.75 3hwsF1 ARG 191 H -0.13 0.18 0.17 -0.55 8.46 8.13 3hwsF1 ARG 191 HA -0.32 0.10 1.02 -0.75 4.34 4.38 3hwsF1 ARG 191 HB2 -0.12 -0.03 0.04 -0.04 1.90 1.75 3hwsF1 ARG 191 HB3 -0.10 0.06 -0.06 -0.04 1.80 1.66 3hwsF1 ARG 191 HG2 -0.09 0.03 0.14 -0.04 1.67 1.70 3hwsF1 ARG 191 HG3 -0.10 -0.03 -0.08 -0.04 1.67 1.42 3hwsF1 ARG 191 HD2 -0.06 -0.03 0.20 -0.04 3.22 3.29 3hwsF1 ARG 191 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 3hwsF1 LYS 192 H -0.35 0.04 0.21 -0.55 8.42 7.77 3hwsF1 LYS 192 HA -0.21 0.25 0.86 -0.75 4.32 4.46 3hwsF1 LYS 192 HB2 -0.43 0.17 0.06 -0.04 1.87 1.63 3hwsF1 LYS 192 HB3 -0.27 -0.15 0.12 -0.04 1.79 1.45 3hwsF1 LYS 192 HG2 -0.08 -0.02 -0.29 -0.04 1.46 1.03 3hwsF1 LYS 192 HG3 -0.09 0.08 0.04 -0.04 1.46 1.45 3hwsF1 LYS 192 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 3hwsF1 LYS 192 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.54 3hwsF1 LYS 192 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 3hwsF1 LYS 192 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 3hwsF1 SER 193 H -0.09 0.23 0.08 -0.55 8.46 8.13 3hwsF1 SER 193 HA -0.05 0.05 0.21 -0.75 4.49 3.94 3hwsF1 SER 193 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 3hwsF1 SER 193 HB3 -0.05 -0.06 -0.34 -0.04 3.93 3.44 3hwsF1 ARG 200 HA -0.02 0.02 0.25 -0.75 4.34 3.83 3hwsF1 ARG 200 HB2 -0.02 0.04 -0.01 -0.04 1.90 1.87 3hwsF1 ARG 200 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 3hwsF1 ARG 200 HG2 -0.02 -0.02 0.10 -0.04 1.67 1.69 3hwsF1 ARG 200 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.58 3hwsF1 ARG 200 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 3hwsF1 ARG 200 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 3hwsF1 ASP 201 H -0.03 0.23 0.18 -0.55 8.40 8.23 3hwsF1 ASP 201 HA -0.04 0.12 0.52 -0.75 4.63 4.48 3hwsF1 ASP 201 HB2 -0.04 0.08 0.19 -0.04 2.71 2.90 3hwsF1 ASP 201 HB3 -0.03 0.01 0.36 -0.04 2.70 2.99 3hwsF1 VAL 202 H -0.03 0.17 -0.19 -0.55 8.24 7.64 3hwsF1 VAL 202 HA -0.03 0.13 0.38 -0.75 4.13 3.85 3hwsF1 VAL 202 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 3hwsF1 VAL 202 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 3hwsF1 VAL 202 HG23 -0.03 0.02 0.03 -0.04 0.95 0.92 3hwsF1 SER 203 H -0.03 0.14 -0.22 -0.55 8.46 7.80 3hwsF1 SER 203 HA -0.03 0.07 0.39 -0.75 4.49 4.17 3hwsF1 SER 203 HB2 -0.02 0.12 0.09 -0.04 3.95 4.09 3hwsF1 SER 203 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 3hwsF1 GLY 204 H -0.03 0.37 -0.28 -0.55 8.43 7.94 3hwsF1 GLY 204 HA2 -0.04 0.08 0.46 -0.51 4.01 4.00 3hwsF1 GLY 204 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 3hwsF1 GLU 205 H -0.05 0.40 -0.04 -0.55 8.60 8.36 3hwsF1 GLU 205 HA -0.09 0.03 0.53 -0.75 4.29 4.01 3hwsF1 GLU 205 HB2 -0.06 -0.06 0.12 -0.04 2.09 2.06 3hwsF1 GLU 205 HB3 -0.06 0.24 0.23 -0.04 1.99 2.36 3hwsF1 GLU 205 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 3hwsF1 GLU 205 HG3 -0.04 0.01 0.29 -0.04 2.34 2.56 3hwsF1 GLY 206 H -0.04 0.48 -0.25 -0.55 8.43 8.07 3hwsF1 GLY 206 HA2 -0.04 0.05 0.58 -0.51 4.01 4.09 3hwsF1 GLY 206 HA3 -0.03 0.12 0.32 -0.51 4.01 3.91 3hwsF1 VAL 207 H -0.04 0.40 -0.21 -0.55 8.24 7.84 3hwsF1 VAL 207 HA -0.02 0.07 0.53 -0.75 4.13 3.96 3hwsF1 GLN 208 H -0.09 0.34 -0.31 -0.55 8.47 7.87 3hwsF1 GLN 208 HA -0.14 0.04 0.49 -0.75 4.36 4.00 3hwsF1 GLN 208 HB2 -0.48 -0.05 0.09 -0.04 2.15 1.66 3hwsF1 GLN 208 HB3 -0.20 0.13 0.17 -0.04 2.02 2.09 3hwsF1 GLN 208 HG2 -0.15 0.27 0.04 -0.04 2.40 2.52 3hwsF1 GLN 208 HG3 -0.34 -0.11 -0.26 -0.04 2.39 1.65 3hwsF1 GLN 208 HE21 -0.09 0.08 0.06 -0.04 6.97 6.98 3hwsF1 GLN 208 HE22 -0.13 -0.08 0.02 -0.04 7.69 7.46 3hwsF1 GLN 209 H -0.07 0.31 -0.37 -0.55 8.47 7.79 3hwsF1 GLN 209 HA -0.01 0.05 0.55 -0.75 4.36 4.19 3hwsF1 GLN 209 HB2 -0.04 0.06 0.16 -0.04 2.15 2.29 3hwsF1 GLN 209 HB3 -0.02 0.16 0.10 -0.04 2.02 2.21 3hwsF1 GLN 209 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 3hwsF1 GLN 209 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 3hwsF1 GLN 209 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3hwsF1 GLN 209 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3hwsF1 ALA 210 H -0.02 0.30 -0.20 -0.55 8.40 7.93 3hwsF1 ALA 210 HA 0.00 0.08 0.52 -0.75 4.34 4.18 3hwsF1 ALA 210 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3hwsF1 LEU 211 H -0.01 0.53 -0.20 -0.55 8.37 8.15 3hwsF1 LEU 211 HA 0.01 0.05 0.45 -0.75 4.35 4.11 3hwsF1 LEU 211 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3hwsF1 LEU 211 HB3 0.03 0.03 0.18 -0.04 1.64 1.83 3hwsF1 LEU 211 HG 0.08 0.06 -0.24 -0.04 1.64 1.50 3hwsF1 LEU 211 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.88 3hwsF1 LEU 211 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.86 3hwsF1 LEU 212 H 0.07 0.62 -0.15 -0.55 8.37 8.36 3hwsF1 LEU 212 HA 0.08 0.05 0.38 -0.75 4.35 4.10 3hwsF1 LEU 212 HB2 0.34 0.01 0.13 -0.04 1.64 2.08 3hwsF1 LEU 212 HB3 0.08 0.08 0.10 -0.04 1.64 1.86 3hwsF1 LEU 212 HG 0.04 0.03 -0.18 -0.04 1.64 1.49 3hwsF1 LEU 212 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3hwsF1 LEU 212 HD23 0.15 -0.04 -0.19 -0.04 0.89 0.77 3hwsF1 LYS 213 H 0.00 0.20 -0.78 -0.55 8.42 7.28 3hwsF1 LYS 213 HA -0.02 0.04 0.48 -0.75 4.32 4.07 3hwsF1 LEU 214 H -0.06 0.55 -0.49 -0.55 8.37 7.82 3hwsF1 LEU 214 HA -0.03 0.21 0.79 -0.75 4.35 4.57 3hwsF1 LEU 214 HB2 0.02 -0.06 0.07 -0.04 1.64 1.63 3hwsF1 LEU 214 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 3hwsF1 LEU 214 HG -0.04 0.40 0.22 -0.04 1.64 2.17 3hwsF1 LEU 214 HD13 -0.02 -0.01 -0.33 -0.04 0.93 0.52 3hwsF1 LEU 214 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 3hwsF1 ILE 215 H -0.20 0.21 -0.19 -0.55 8.25 7.53 3hwsF1 ILE 215 HA -0.79 0.21 0.69 -0.75 4.18 3.54 3hwsF1 ILE 215 HB -0.28 0.03 0.10 -0.04 1.89 1.71 3hwsF1 ILE 215 HG12 -0.66 -0.01 -0.01 -0.04 1.49 0.77 3hwsF1 ILE 215 HG13 -1.51 0.01 -0.10 -0.04 1.21 -0.42 3hwsF1 ILE 215 HG23 -0.30 0.02 0.02 -0.04 0.93 0.63 3hwsF1 ILE 215 HD13 -0.19 0.05 -0.10 -0.04 0.88 0.60 3hwsF1 GLU 216 H -0.10 0.19 -0.19 -0.55 8.60 7.95 3hwsF1 GLU 216 HA -0.03 0.10 0.89 -0.75 4.29 4.49 3hwsF1 GLU 216 HB2 -0.03 -0.09 -0.01 -0.04 2.09 1.93 3hwsF1 GLU 216 HB3 -0.05 0.09 -0.04 -0.04 1.99 1.95 3hwsF1 GLU 216 HG2 -0.06 0.15 0.14 -0.04 2.34 2.53 3hwsF1 GLU 216 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 3hwsF1 GLY 217 H -0.00 0.03 0.05 -0.55 8.43 7.96 3hwsF1 GLY 217 HA2 -0.00 -0.11 0.40 -0.51 4.01 3.80 3hwsF1 GLY 217 HA3 -0.01 0.21 0.59 -0.51 4.01 4.30 3hwsF1 THR 218 H 0.01 0.05 0.14 -0.55 8.28 7.94 3hwsF1 THR 218 HA 0.02 -0.08 0.52 -0.75 4.39 4.10 3hwsF1 THR 218 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 3hwsF1 THR 218 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3hwsF1 VAL 219 H 0.02 0.31 0.17 -0.55 8.24 8.20 3hwsF1 VAL 219 HA 0.00 0.15 0.96 -0.75 4.13 4.49 3hwsF1 VAL 219 HB 0.02 0.01 0.13 -0.04 2.12 2.24 3hwsF1 VAL 219 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 3hwsF1 VAL 219 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 3hwsF1 ALA 220 H -0.01 0.12 0.08 -0.55 8.40 8.04 3hwsF1 ALA 220 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 3hwsF1 ALA 220 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3hwsF1 ALA 221 H 0.04 0.10 0.15 -0.55 8.40 8.15 3hwsF1 ALA 221 HA 0.06 0.09 0.49 -0.75 4.34 4.22 3hwsF1 ALA 221 HB3 0.20 0.01 -0.09 -0.04 1.41 1.48 3hwsF1 VAL 222 H 0.08 0.09 0.08 -0.55 8.24 7.95 3hwsF1 VAL 222 HA -0.00 0.16 0.35 -0.75 4.13 3.88 3hwsF1 VAL 222 HB 0.07 -0.03 0.15 -0.04 2.12 2.26 3hwsF1 VAL 222 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 3hwsF1 VAL 222 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 3hwsF1 PRO 223 HA 0.16 0.14 0.46 -0.51 4.44 4.69 3hwsF1 PRO 223 HB2 -0.09 -0.01 0.08 -0.04 2.28 2.22 3hwsF1 PRO 223 HB3 -0.27 0.03 0.07 -0.04 2.02 1.80 3hwsF1 PRO 223 HG2 -0.17 -0.01 0.06 -0.04 2.03 1.86 3hwsF1 PRO 223 HG3 -0.37 0.11 0.04 -0.04 2.03 1.77 3hwsF1 PRO 223 HD2 -0.07 0.01 0.14 -0.04 3.68 3.72 3hwsF1 PRO 223 HD3 -0.08 0.45 0.34 -0.04 3.65 4.32 3hwsF1 GLU 234 HA -0.27 -0.09 0.27 -0.75 4.29 3.44 3hwsF1 GLU 234 HB2 -0.15 -0.00 0.06 -0.04 2.09 1.96 3hwsF1 GLU 234 HB3 -0.06 0.00 0.07 -0.04 1.99 1.97 3hwsF1 GLU 234 HG2 -0.52 0.02 -0.20 -0.04 2.34 1.60 3hwsF1 GLU 234 HG3 -0.73 -0.03 -0.05 -0.04 2.34 1.50 3hwsF1 PHE 235 H -0.37 0.11 0.17 -0.55 8.34 7.70 3hwsF1 PHE 235 HA 0.03 -0.01 0.06 -0.75 4.62 3.95 3hwsF1 PHE 235 HB2 0.01 0.20 0.03 -0.04 3.15 3.34 3hwsF1 PHE 235 HB3 0.01 -0.08 0.07 -0.04 3.06 3.02 3hwsF1 PHE 235 HD2 0.01 0.04 -0.76 -0.04 7.28 6.53 3hwsF1 PHE 235 HE2 0.01 0.01 0.15 -0.04 7.38 7.51 3hwsF1 PHE 235 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 3hwsF1 LEU 236 H 0.05 0.08 -0.43 -0.55 8.37 7.51 3hwsF1 LEU 236 HA 0.07 0.07 0.47 -0.75 4.35 4.21 3hwsF1 LEU 236 HB2 0.04 0.02 0.10 -0.04 1.64 1.75 3hwsF1 LEU 236 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 3hwsF1 LEU 236 HG 0.06 -0.00 0.15 -0.04 1.64 1.81 3hwsF1 LEU 236 HD13 0.02 -0.00 0.06 -0.04 0.93 0.98 3hwsF1 LEU 236 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3hwsF1 GLN 237 H 0.08 0.32 0.25 -0.55 8.47 8.58 3hwsF1 GLN 237 HA 0.06 0.03 0.21 -0.75 4.36 3.91 3hwsF1 GLN 237 HB2 0.04 0.21 0.13 -0.04 2.15 2.48 3hwsF1 GLN 237 HB3 0.07 -0.19 0.11 -0.04 2.02 1.97 3hwsF1 GLN 237 HG2 0.04 -0.03 -0.05 -0.04 2.40 2.32 3hwsF1 GLN 237 HG3 0.03 -0.03 -0.32 -0.04 2.39 2.04 3hwsF1 GLN 237 HE21 0.01 -0.02 -0.35 -0.04 6.97 6.56 3hwsF1 GLN 237 HE22 0.02 -0.07 -0.43 -0.04 7.69 7.17 3hwsF1 VAL 238 H 0.03 0.27 0.12 -0.55 8.24 8.11 3hwsF1 VAL 238 HA 0.03 0.15 0.91 -0.75 4.13 4.47 3hwsF1 VAL 238 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 3hwsF1 VAL 238 HG13 0.02 0.05 -0.23 -0.04 0.97 0.78 3hwsF1 VAL 238 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.74 3hwsF1 ASP 239 H 0.03 0.16 0.10 -0.55 8.40 8.14 3hwsF1 ASP 239 HA 0.03 -0.05 0.56 -0.75 4.63 4.41 3hwsF1 ASP 239 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 3hwsF1 ASP 239 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 3hwsF1 THR 240 H 0.04 0.16 -0.01 -0.55 8.28 7.93 3hwsF1 THR 240 HA 0.13 0.10 0.30 -0.75 4.39 4.17 3hwsF1 THR 240 HB 0.16 0.20 0.12 -0.04 4.32 4.76 3hwsF1 THR 240 HG23 0.05 -0.09 0.07 -0.04 1.22 1.21 3hwsF1 SER 241 H 0.05 -0.21 -0.26 -0.55 8.46 7.50 3hwsF1 SER 241 HA 0.08 0.60 0.55 -0.75 4.49 4.97 3hwsF1 SER 241 HB2 0.02 0.09 0.06 -0.04 3.95 4.08 3hwsF1 SER 241 HB3 0.01 -0.20 0.17 -0.04 3.93 3.87 3hwsF1 LYS 242 H 0.06 -0.07 -0.21 -0.55 8.42 7.65 3hwsF1 LYS 242 HA -0.00 0.01 0.31 -0.75 4.32 3.88 3hwsF1 LYS 242 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 3hwsF1 LYS 242 HB3 -0.00 0.08 -0.04 -0.04 1.79 1.79 3hwsF1 LYS 242 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 3hwsF1 LYS 242 HG3 0.00 -0.15 0.03 -0.04 1.46 1.30 3hwsF1 LYS 242 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3hwsF1 LYS 242 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 3hwsF1 LYS 242 HE2 -0.02 0.10 0.02 -0.04 2.99 3.05 3hwsF1 LYS 242 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 3hwsF1 ILE 243 H 0.12 -0.03 -0.45 -0.55 8.25 7.34 3hwsF1 ILE 243 HA -0.00 0.31 0.48 -0.75 4.18 4.22 3hwsF1 ILE 243 HB -0.01 0.10 0.02 -0.04 1.89 1.96 3hwsF1 ILE 243 HG12 -0.03 0.22 0.13 -0.04 1.49 1.78 3hwsF1 ILE 243 HG13 0.05 -0.11 0.05 -0.04 1.21 1.16 3hwsF1 ILE 243 HG23 -0.51 0.00 -0.26 -0.04 0.93 0.13 3hwsF1 ILE 243 HD13 0.01 -0.08 -0.11 -0.04 0.88 0.66 3hwsF1 LEU 244 H -0.18 0.49 0.28 -0.55 8.37 8.42 3hwsF1 LEU 244 HA -0.24 0.18 0.77 -0.75 4.35 4.31 3hwsF1 LEU 244 HB2 -1.49 0.08 0.10 -0.04 1.64 0.29 3hwsF1 LEU 244 HB3 -0.35 0.01 0.20 -0.04 1.64 1.46 3hwsF1 LEU 244 HG -0.20 -0.14 -0.35 -0.04 1.64 0.90 3hwsF1 LEU 244 HD13 -0.38 -0.04 0.05 -0.04 0.93 0.52 3hwsF1 LEU 244 HD23 -0.23 -0.03 -0.05 -0.04 0.89 0.53 3hwsF1 PHE 245 H 0.11 0.26 0.25 -0.55 8.34 8.41 3hwsF1 PHE 245 HA -0.02 0.20 1.14 -0.75 4.62 5.19 3hwsF1 PHE 245 HB2 -0.06 0.06 0.18 -0.04 3.15 3.29 3hwsF1 PHE 245 HB3 -0.03 -0.11 -0.03 -0.04 3.06 2.86 3hwsF1 PHE 245 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.16 3hwsF1 PHE 245 HE2 -0.01 0.17 -0.02 -0.04 7.38 7.48 3hwsF1 PHE 245 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 3hwsF1 ILE 246 H 0.10 0.69 0.38 -0.55 8.25 8.86 3hwsF1 ILE 246 HA 0.09 0.35 1.11 -0.75 4.18 4.98 3hwsF1 ILE 246 HB 0.30 -0.07 0.11 -0.04 1.89 2.19 3hwsF1 ILE 246 HG12 0.04 0.04 -0.12 -0.04 1.49 1.41 3hwsF1 ILE 246 HG13 0.04 0.07 -0.23 -0.04 1.21 1.06 3hwsF1 ILE 246 HG23 0.22 -0.05 -0.19 -0.04 0.93 0.86 3hwsF1 ILE 246 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 3hwsF1 CYS 247 H 0.08 0.68 0.37 -0.55 8.50 9.09 3hwsF1 CYS 247 HA -0.08 0.18 1.21 -0.75 4.58 5.14 3hwsF1 CYS 247 HB2 0.09 0.07 0.18 -0.04 2.97 3.28 3hwsF1 CYS 247 HB3 0.13 -0.10 -0.00 -0.04 2.97 2.96 3hwsF1 GLY 248 H -0.26 0.63 0.38 -0.55 8.43 8.63 3hwsF1 GLY 248 HA2 0.19 0.39 1.00 -0.51 4.01 5.08 3hwsF1 GLY 248 HA3 0.29 -0.14 0.35 -0.51 4.01 4.00 3hwsF1 GLY 249 H 0.22 0.65 0.36 -0.55 8.43 9.12 3hwsF1 GLY 249 HA2 0.03 -0.16 0.65 -0.51 4.01 4.03 3hwsF1 GLY 249 HA3 0.10 0.01 0.36 -0.51 4.01 3.97 3hwsF1 ALA 250 H -0.01 0.02 0.19 -0.55 8.40 8.06 3hwsF1 ALA 250 HA 0.11 0.46 0.47 -0.75 4.34 4.63 3hwsF1 ALA 250 HB3 0.04 -0.03 0.08 -0.04 1.41 1.46 3hwsF1 PHE 251 H -0.20 -0.05 -0.04 -0.55 8.34 7.49 3hwsF1 PHE 251 HA -0.10 0.04 0.31 -0.75 4.62 4.12 3hwsF1 PHE 251 HB2 -0.16 0.23 -0.22 -0.04 3.15 2.95 3hwsF1 PHE 251 HB3 -0.42 -0.06 0.11 -0.04 3.06 2.64 3hwsF1 PHE 251 HD2 -0.92 0.12 -0.29 -0.04 7.28 6.15 3hwsF1 PHE 251 HE2 -0.15 0.07 -0.14 -0.04 7.38 7.12 3hwsF1 PHE 251 HZ -0.02 0.07 -0.23 -0.04 7.32 7.11 3hwsF1 ALA 252 H 0.12 0.07 -0.01 -0.55 8.40 8.03 3hwsF1 ALA 252 HA 0.10 0.17 0.30 -0.75 4.34 4.15 3hwsF1 ALA 252 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 3hwsF1 GLY 253 H 0.38 0.07 -0.11 -0.55 8.43 8.22 3hwsF1 GLY 253 HA2 0.16 0.14 0.50 -0.51 4.01 4.30 3hwsF1 GLY 253 HA3 0.26 0.10 0.29 -0.51 4.01 4.14 3hwsF1 LEU 254 H 0.32 0.13 -0.45 -0.55 8.37 7.82 3hwsF1 LEU 254 HA 0.29 0.07 0.30 -0.75 4.35 4.27 3hwsF1 ASP 255 H 0.11 0.27 -0.39 -0.55 8.40 7.84 3hwsF1 ASP 255 HA 0.04 0.06 0.28 -0.75 4.63 4.26 3hwsF1 ASP 255 HB2 0.07 0.06 0.05 -0.04 2.71 2.85 3hwsF1 ASP 255 HB3 0.04 -0.00 0.02 -0.04 2.70 2.72 3hwsF1 LYS 256 H 0.13 0.25 -0.32 -0.55 8.42 7.93 3hwsF1 LYS 256 HA 0.09 0.09 0.46 -0.75 4.32 4.20 3hwsF1 VAL 257 H 0.17 0.33 -0.03 -0.55 8.24 8.15 3hwsF1 VAL 257 HA 0.18 0.03 0.30 -0.75 4.13 3.89 3hwsF1 VAL 257 HB 0.14 0.01 0.03 -0.04 2.12 2.25 3hwsF1 VAL 257 HG13 0.18 0.02 0.01 -0.04 0.97 1.14 3hwsF1 VAL 257 HG23 0.09 -0.00 -0.07 -0.04 0.95 0.93 3hwsF1 ILE 258 H 0.09 0.42 -0.40 -0.55 8.25 7.80 3hwsF1 ILE 258 HA 0.04 0.01 0.45 -0.75 4.18 3.92 3hwsF1 ILE 258 HB 0.02 0.08 0.01 -0.04 1.89 1.96 3hwsF1 ILE 258 HG12 0.01 -0.13 -0.03 -0.04 1.49 1.30 3hwsF1 ILE 258 HG13 0.04 0.24 0.04 -0.04 1.21 1.49 3hwsF1 ILE 258 HG23 0.00 0.06 -0.18 -0.04 0.93 0.77 3hwsF1 ILE 258 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3hwsF1 SER 259 H 0.02 0.31 -0.11 -0.55 8.46 8.14 3hwsF1 SER 259 HA -0.03 0.06 0.46 -0.75 4.49 4.22 3hwsF1 SER 259 HB2 -0.13 -0.06 0.07 -0.04 3.95 3.79 3hwsF1 SER 259 HB3 -0.05 -0.05 0.20 -0.04 3.93 3.99 3hwsF1 HIS 260 H 0.10 0.25 -0.43 -0.55 8.41 7.78 3hwsF1 HIS 260 HA 0.02 0.06 0.62 -0.75 4.63 4.58 3hwsF1 HIS 260 HB2 0.03 0.04 0.07 -0.04 3.26 3.36 3hwsF1 HIS 260 HB3 0.02 -0.07 -0.03 -0.04 3.20 3.07 3hwsF1 HIS 260 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 3hwsF1 HIS 260 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.61 3hwsF1 ARG 261 H 0.10 0.39 -0.19 -0.55 8.46 8.21 3hwsF1 ARG 261 HA 0.06 -0.01 0.15 -0.75 4.34 3.78 3hwsF1 ALA 281 HA 0.01 -0.12 0.29 -0.75 4.34 3.76 3hwsF1 ALA 281 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 3hwsF1 SER 282 H 0.00 0.10 0.17 -0.55 8.46 8.19 3hwsF1 SER 282 HA 0.00 -0.07 0.39 -0.75 4.49 4.07 3hwsF1 GLU 283 H 0.01 0.13 -0.12 -0.55 8.60 8.06 3hwsF1 GLU 283 HA 0.00 0.21 0.67 -0.75 4.29 4.42 3hwsF1 GLU 283 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 3hwsF1 GLU 283 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.90 3hwsF1 GLU 283 HG2 0.01 0.15 -0.04 -0.04 2.34 2.41 3hwsF1 GLU 283 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 3hwsF1 GLY 284 H 0.00 0.07 -0.04 -0.55 8.43 7.92 3hwsF1 GLY 284 HA2 -0.00 0.09 0.27 -0.51 4.01 3.87 3hwsF1 GLY 284 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 3hwsF1 GLU 285 H -0.00 0.15 -0.37 -0.55 8.60 7.83 3hwsF1 GLU 285 HA -0.01 0.05 0.42 -0.75 4.29 4.00 3hwsF1 GLU 285 HB2 -0.00 0.07 -0.02 -0.04 2.09 2.10 3hwsF1 GLU 285 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 3hwsF1 GLU 285 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 3hwsF1 GLU 285 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 3hwsF1 LEU 286 H -0.00 0.24 -0.27 -0.55 8.37 7.79 3hwsF1 LEU 286 HA -0.01 0.11 0.51 -0.75 4.35 4.20 3hwsF1 LEU 287 H -0.01 0.39 -0.17 -0.55 8.37 8.04 3hwsF1 LEU 287 HA -0.03 0.04 0.32 -0.75 4.35 3.93 3hwsF1 LEU 287 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 3hwsF1 LEU 287 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.45 3hwsF1 LEU 287 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 3hwsF1 LEU 287 HD13 0.00 0.01 -0.21 -0.04 0.93 0.70 3hwsF1 LEU 287 HD23 -0.00 -0.05 -0.06 -0.04 0.89 0.74 3hwsF1 ALA 288 H -0.01 0.35 -0.26 -0.55 8.40 7.93 3hwsF1 ALA 288 HA -0.02 0.01 0.38 -0.75 4.34 3.95 3hwsF1 ALA 288 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 3hwsF1 GLN 289 H -0.01 0.26 -0.48 -0.55 8.47 7.69 3hwsF1 GLN 289 HA -0.01 0.06 0.48 -0.75 4.36 4.14 3hwsF1 GLN 289 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 3hwsF1 GLN 289 HB3 -0.01 0.14 0.08 -0.04 2.02 2.19 3hwsF1 GLN 289 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 3hwsF1 GLN 289 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 3hwsF1 GLN 289 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 3hwsF1 GLN 289 HE22 0.00 0.03 0.03 -0.04 7.69 7.72 3hwsF1 VAL 290 H -0.03 0.42 -0.64 -0.55 8.24 7.44 3hwsF1 VAL 290 HA -0.03 -0.09 0.34 -0.75 4.13 3.61 3hwsF1 VAL 290 HB -0.06 0.06 0.13 -0.04 2.12 2.21 3hwsF1 VAL 290 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 3hwsF1 VAL 290 HG23 -0.11 -0.04 -0.09 -0.04 0.95 0.67 3hwsF1 GLU 291 H -0.02 0.06 0.24 -0.55 8.60 8.34 3hwsF1 GLU 291 HA -0.02 0.31 0.79 -0.75 4.29 4.61 3hwsF1 GLU 291 HB2 -0.00 -0.14 0.09 -0.04 2.09 2.00 3hwsF1 GLU 291 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.05 3hwsF1 GLU 291 HG2 -0.01 0.40 -0.34 -0.04 2.34 2.35 3hwsF1 GLU 291 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.21 3hwsF1 PRO 292 HA -0.01 0.09 0.36 -0.51 4.44 4.37 3hwsF1 PRO 292 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 3hwsF1 PRO 292 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 3hwsF1 PRO 292 HG2 -0.01 0.06 0.06 -0.04 2.03 2.11 3hwsF1 PRO 292 HG3 -0.02 0.19 0.05 -0.04 2.03 2.21 3hwsF1 PRO 292 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3hwsF1 PRO 292 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 3hwsF1 GLU 293 H 0.01 0.15 -0.34 -0.55 8.60 7.88 3hwsF1 GLU 293 HA 0.03 0.10 0.48 -0.75 4.29 4.14 3hwsF1 GLU 293 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3hwsF1 GLU 293 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 3hwsF1 GLU 293 HG2 0.03 0.05 -0.51 -0.04 2.34 1.87 3hwsF1 GLU 293 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 3hwsF1 ASP 294 H 0.02 0.27 -0.16 -0.55 8.40 7.98 3hwsF1 ASP 294 HA 0.06 0.07 0.39 -0.75 4.63 4.40 3hwsF1 ASP 294 HB2 -0.01 0.13 0.14 -0.04 2.71 2.94 3hwsF1 ASP 294 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 3hwsF1 LEU 295 H 0.02 0.30 -0.31 -0.55 8.37 7.83 3hwsF1 LEU 295 HA 0.09 0.01 0.43 -0.75 4.35 4.13 3hwsF1 LEU 295 HB2 0.02 0.16 0.10 -0.04 1.64 1.87 3hwsF1 LEU 295 HB3 0.09 -0.01 -0.12 -0.04 1.64 1.56 3hwsF1 LEU 295 HG -0.10 -0.07 -0.07 -0.04 1.64 1.36 3hwsF1 LEU 295 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.54 3hwsF1 LEU 295 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 3hwsF1 ILE 296 H 0.07 0.41 -0.14 -0.55 8.25 8.04 3hwsF1 ILE 296 HA 0.09 0.37 0.45 -0.75 4.18 4.34 3hwsF1 ILE 296 HB 0.05 0.13 0.20 -0.04 1.89 2.23 3hwsF1 ILE 296 HG12 0.05 0.17 0.09 -0.04 1.49 1.75 3hwsF1 ILE 296 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 3hwsF1 ILE 296 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 3hwsF1 ILE 296 HD13 0.05 0.05 -0.03 -0.04 0.88 0.91 3hwsF1 LYS 297 H 0.08 0.53 -0.19 -0.55 8.42 8.28 3hwsF1 LYS 297 HA 0.04 0.03 0.33 -0.75 4.32 3.98 3hwsF1 LYS 297 HB2 0.09 0.06 0.03 -0.04 1.87 2.01 3hwsF1 LYS 297 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 3hwsF1 LYS 297 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.39 3hwsF1 LYS 297 HG3 0.05 0.41 0.11 -0.04 1.46 1.99 3hwsF1 LYS 297 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.59 3hwsF1 LYS 297 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 3hwsF1 LYS 297 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3hwsF1 LYS 297 HE3 0.03 -0.05 -0.14 -0.04 2.99 2.79 3hwsF1 PHE 298 H 0.24 0.25 -0.59 -0.55 8.34 7.69 3hwsF1 PHE 298 HA 0.06 -0.03 0.43 -0.75 4.62 4.33 3hwsF1 PHE 298 HB2 0.11 0.06 0.06 -0.04 3.15 3.34 3hwsF1 PHE 298 HB3 0.14 0.11 0.09 -0.04 3.06 3.36 3hwsF1 PHE 298 HD2 0.15 0.03 -0.27 -0.04 7.28 7.15 3hwsF1 PHE 298 HE2 -0.02 -0.05 0.05 -0.04 7.38 7.32 3hwsF1 PHE 298 HZ -0.09 -0.16 0.07 -0.04 7.32 7.09 3hwsF1 GLY 299 H 0.16 0.35 -0.22 -0.55 8.43 8.17 3hwsF1 GLY 299 HA2 0.01 0.04 0.16 -0.51 4.01 3.71 3hwsF1 GLY 299 HA3 -0.03 0.09 0.75 -0.51 4.01 4.31 3hwsF1 LEU 300 H 0.21 0.46 0.13 -0.55 8.37 8.62 3hwsF1 LEU 300 HA 0.09 0.08 0.64 -0.75 4.35 4.41 3hwsF1 LEU 300 HB2 0.18 -0.04 -0.24 -0.04 1.64 1.51 3hwsF1 LEU 300 HB3 0.23 0.01 -0.12 -0.04 1.64 1.72 3hwsF1 LEU 300 HG 0.26 0.02 -0.15 -0.04 1.64 1.73 3hwsF1 LEU 300 HD13 0.48 -0.06 -0.10 -0.04 0.93 1.22 3hwsF1 LEU 300 HD23 0.33 -0.01 -0.14 -0.04 0.89 1.02 3hwsF1 ILE 301 H 0.05 0.12 0.13 -0.55 8.25 7.99 3hwsF1 ILE 301 HA 0.05 0.19 0.47 -0.75 4.18 4.14 3hwsF1 ILE 301 HB 0.04 0.02 0.10 -0.04 1.89 2.02 3hwsF1 ILE 301 HG12 0.17 -0.02 0.09 -0.04 1.49 1.69 3hwsF1 ILE 301 HG13 0.13 -0.36 -0.16 -0.04 1.21 0.77 3hwsF1 ILE 301 HG23 -0.01 0.04 0.07 -0.04 0.93 0.98 3hwsF1 ILE 301 HD13 0.04 0.07 -0.03 -0.04 0.88 0.91 3hwsF1 PRO 302 HA 0.05 0.10 0.34 -0.51 4.44 4.42 3hwsF1 PRO 302 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 3hwsF1 PRO 302 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 3hwsF1 PRO 302 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 3hwsF1 PRO 302 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 3hwsF1 PRO 302 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 3hwsF1 PRO 302 HD3 0.04 0.21 0.25 -0.04 3.65 4.11 3hwsF1 GLU 303 H 0.06 0.11 -0.18 -0.55 8.60 8.04 3hwsF1 GLU 303 HA 0.03 0.12 0.33 -0.75 4.29 4.01 3hwsF1 GLU 303 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3hwsF1 GLU 303 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 3hwsF1 GLU 303 HG2 0.03 0.08 -0.12 -0.04 2.34 2.28 3hwsF1 GLU 303 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 3hwsF1 PHE 304 H 0.20 0.06 -0.42 -0.55 8.34 7.63 3hwsF1 PHE 304 HA -0.02 0.15 0.42 -0.75 4.62 4.42 3hwsF1 PHE 304 HB2 0.00 -0.07 0.04 -0.04 3.15 3.08 3hwsF1 PHE 304 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 3hwsF1 PHE 304 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.15 3hwsF1 PHE 304 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 3hwsF1 PHE 304 HZ -0.00 -0.04 -0.09 -0.04 7.32 7.15 3hwsF1 ILE 305 H 0.15 0.42 -0.12 -0.55 8.25 8.16 3hwsF1 ILE 305 HA -0.02 0.06 0.28 -0.75 4.18 3.74 3hwsF1 ILE 305 HB 0.04 0.06 0.02 -0.04 1.89 1.97 3hwsF1 ILE 305 HG12 0.11 -0.06 -0.10 -0.04 1.49 1.40 3hwsF1 ILE 305 HG13 0.15 0.14 -0.13 -0.04 1.21 1.34 3hwsF1 ILE 305 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 3hwsF1 ILE 305 HD13 0.07 0.02 -0.20 -0.04 0.88 0.73 3hwsF1 GLY 306 H 0.00 0.49 -0.30 -0.55 8.43 8.07 3hwsF1 GLY 306 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.73 3hwsF1 GLY 306 HA3 -0.02 -0.00 0.21 -0.51 4.01 3.69 3hwsF1 ARG 307 H -0.12 0.27 -0.71 -0.55 8.46 7.35 3hwsF1 ARG 307 HA -0.09 0.13 0.60 -0.75 4.34 4.21 3hwsF1 ARG 307 HB2 -0.13 -0.01 0.10 -0.04 1.90 1.83 3hwsF1 ARG 307 HB3 -0.34 0.05 0.07 -0.04 1.80 1.54 3hwsF1 ARG 307 HG2 -0.20 -0.10 0.04 -0.04 1.67 1.37 3hwsF1 ARG 307 HG3 -0.17 0.06 0.12 -0.04 1.67 1.63 3hwsF1 ARG 307 HD2 -0.08 0.05 0.08 -0.04 3.22 3.23 3hwsF1 ARG 307 HD3 -0.08 -0.10 0.01 -0.04 3.22 3.01 3hwsF1 LEU 308 H -0.17 0.29 -0.38 -0.55 8.37 7.56 3hwsF1 LEU 308 HA -0.12 0.24 0.69 -0.75 4.35 4.41 3hwsF1 LEU 308 HB2 -0.18 -0.07 0.07 -0.04 1.64 1.42 3hwsF1 LEU 308 HB3 -0.10 -0.06 -0.06 -0.04 1.64 1.38 3hwsF1 LEU 308 HG -0.19 -0.17 -0.14 -0.04 1.64 1.10 3hwsF1 LEU 308 HD13 -0.12 0.05 -0.24 -0.04 0.93 0.57 3hwsF1 LEU 308 HD23 -0.90 -0.05 -0.28 -0.04 0.89 -0.37 3hwsF1 PRO 309 HA -0.04 0.00 0.33 -0.51 4.44 4.23 3hwsF1 PRO 309 HB2 -0.02 -0.09 -0.05 -0.04 2.28 2.08 3hwsF1 PRO 309 HB3 -0.02 0.00 0.03 -0.04 2.02 1.98 3hwsF1 PRO 309 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 3hwsF1 PRO 309 HG3 -0.02 -0.14 -0.04 -0.04 2.03 1.79 3hwsF1 PRO 309 HD2 -0.06 0.41 -0.29 -0.04 3.68 3.69 3hwsF1 PRO 309 HD3 -0.06 0.21 -0.52 -0.04 3.65 3.25 3hwsF1 VAL 310 H -0.03 0.54 -0.07 -0.55 8.24 8.13 3hwsF1 VAL 310 HA -0.02 0.02 0.58 -0.75 4.13 3.96 3hwsF1 VAL 310 HB -0.01 0.18 0.15 -0.04 2.12 2.40 3hwsF1 VAL 310 HG13 -0.00 -0.06 -0.19 -0.04 0.97 0.69 3hwsF1 VAL 310 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 3hwsF1 VAL 311 H -0.02 0.20 0.18 -0.55 8.24 8.05 3hwsF1 VAL 311 HA -0.04 0.22 1.06 -0.75 4.13 4.61 3hwsF1 VAL 311 HB -0.07 0.10 -0.13 -0.04 2.12 1.97 3hwsF1 VAL 311 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 3hwsF1 VAL 311 HG23 -0.09 -0.02 -0.20 -0.04 0.95 0.60 3hwsF1 ALA 312 H -0.02 0.54 0.19 -0.55 8.40 8.56 3hwsF1 ALA 312 HA -0.01 0.17 0.97 -0.75 4.34 4.71 3hwsF1 ALA 312 HB3 0.00 -0.03 -0.04 -0.04 1.41 1.30 3hwsF1 THR 313 H -0.01 0.17 0.16 -0.55 8.28 8.05 3hwsF1 THR 313 HA -0.01 0.45 1.14 -0.75 4.39 5.21 3hwsF1 THR 313 HB -0.02 0.02 0.01 -0.04 4.32 4.29 3hwsF1 THR 313 HG23 -0.05 0.05 -0.22 -0.04 1.22 0.96 3hwsF1 LEU 314 H 0.01 0.53 0.36 -0.55 8.37 8.73 3hwsF1 LEU 314 HA 0.00 0.08 1.00 -0.75 4.35 4.69 3hwsF1 LEU 314 HB2 0.02 -0.04 0.13 -0.04 1.64 1.71 3hwsF1 LEU 314 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 3hwsF1 LEU 314 HG 0.01 0.03 -0.07 -0.04 1.64 1.56 3hwsF1 LEU 314 HD13 0.02 -0.02 -0.50 -0.04 0.93 0.39 3hwsF1 LEU 314 HD23 0.02 0.03 -0.23 -0.04 0.89 0.67 3hwsF1 ASN 315 H 0.00 0.10 0.21 -0.55 8.53 8.30 3hwsF1 ASN 315 HA 0.01 0.22 0.87 -0.75 4.76 5.11 3hwsF1 ASN 315 HB2 -0.00 0.04 0.01 -0.04 2.88 2.89 3hwsF1 ASN 315 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 3hwsF1 ASN 315 HD21 0.00 -0.02 0.09 -0.04 7.03 7.06 3hwsF1 ASN 315 HD22 -0.00 0.05 0.05 -0.04 7.74 7.79 3hwsF1 GLU 316 H 0.01 0.15 0.02 -0.55 8.60 8.23 3hwsF1 GLU 316 HA 0.01 0.15 0.80 -0.75 4.29 4.50 3hwsF1 LEU 317 H 0.01 0.15 0.14 -0.55 8.37 8.12 3hwsF1 LEU 317 HA 0.01 0.02 0.48 -0.75 4.35 4.10 3hwsF1 LEU 317 HB2 0.01 -0.00 0.06 -0.04 1.64 1.66 3hwsF1 LEU 317 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 3hwsF1 LEU 317 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 3hwsF1 LEU 317 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 3hwsF1 LEU 317 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.68 3hwsF1 SER 318 H 0.01 0.60 0.42 -0.55 8.46 8.94 3hwsF1 SER 318 HA -0.00 0.23 0.91 -0.75 4.49 4.88 3hwsF1 SER 318 HB2 0.00 0.44 -0.24 -0.04 3.95 4.12 3hwsF1 SER 318 HB3 0.00 -0.23 -0.20 -0.04 3.93 3.46 3hwsF1 GLU 319 H -0.01 0.26 0.15 -0.55 8.60 8.46 3hwsF1 GLU 319 HA -0.01 0.08 0.29 -0.75 4.29 3.91 3hwsF1 GLU 319 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 3hwsF1 GLU 319 HB3 -0.02 0.01 0.13 -0.04 1.99 2.08 3hwsF1 GLU 319 HG2 -0.02 -0.01 -0.13 -0.04 2.34 2.14 3hwsF1 GLU 319 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.26 3hwsF1 GLU 320 H -0.02 0.18 -0.01 -0.55 8.60 8.20 3hwsF1 GLU 320 HA -0.02 0.09 0.41 -0.75 4.29 4.02 3hwsF1 GLU 320 HB2 -0.03 0.09 0.11 -0.04 2.09 2.21 3hwsF1 GLU 320 HB3 -0.02 0.03 0.05 -0.04 1.99 2.00 3hwsF1 GLU 320 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.16 3hwsF1 GLU 320 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 3hwsF1 ALA 321 H -0.01 0.08 -0.39 -0.55 8.40 7.53 3hwsF1 ALA 321 HA -0.00 0.07 0.35 -0.75 4.34 4.00 3hwsF1 ALA 321 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 3hwsF1 LEU 322 H -0.00 0.55 -0.12 -0.55 8.37 8.25 3hwsF1 LEU 322 HA -0.00 -0.04 0.40 -0.75 4.35 3.96 3hwsF1 LEU 322 HB2 -0.01 0.13 0.13 -0.04 1.64 1.86 3hwsF1 LEU 322 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3hwsF1 LEU 322 HG 0.00 0.21 0.12 -0.04 1.64 1.93 3hwsF1 LEU 322 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3hwsF1 LEU 322 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 3hwsF1 ILE 323 H -0.02 0.50 -0.16 -0.55 8.25 8.02 3hwsF1 ILE 323 HA -0.03 0.01 0.34 -0.75 4.18 3.75 3hwsF1 ILE 323 HB -0.02 0.15 0.17 -0.04 1.89 2.14 3hwsF1 ILE 323 HG12 -0.02 -0.06 -0.10 -0.04 1.49 1.27 3hwsF1 ILE 323 HG13 -0.02 0.38 0.12 -0.04 1.21 1.65 3hwsF1 ILE 323 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 3hwsF1 ILE 323 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 3hwsF1 GLN 324 H -0.01 0.58 -0.19 -0.55 8.47 8.30 3hwsF1 GLN 324 HA -0.02 0.04 0.47 -0.75 4.36 4.10 3hwsF1 GLN 324 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 3hwsF1 GLN 324 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 3hwsF1 GLN 324 HG2 0.00 0.02 0.00 -0.04 2.40 2.38 3hwsF1 GLN 324 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 3hwsF1 GLN 324 HE21 -0.00 0.05 -0.00 -0.04 6.97 6.98 3hwsF1 GLN 324 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 3hwsF1 ILE 325 H -0.01 0.52 -0.07 -0.55 8.25 8.14 3hwsF1 ILE 325 HA -0.00 0.00 0.46 -0.75 4.18 3.88 3hwsF1 ILE 325 HB -0.01 0.15 0.19 -0.04 1.89 2.18 3hwsF1 ILE 325 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 3hwsF1 ILE 325 HG13 0.01 0.22 0.03 -0.04 1.21 1.42 3hwsF1 ILE 325 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3hwsF1 ILE 325 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 3hwsF1 LEU 326 H -0.04 0.42 -0.44 -0.55 8.37 7.77 3hwsF1 LEU 326 HA -0.06 -0.06 0.54 -0.75 4.35 4.02 3hwsF1 LEU 326 HB2 -0.08 0.25 0.17 -0.04 1.64 1.94 3hwsF1 LEU 326 HB3 -0.16 -0.09 0.03 -0.04 1.64 1.39 3hwsF1 LEU 326 HG -0.05 0.08 -0.02 -0.04 1.64 1.62 3hwsF1 LEU 326 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 3hwsF1 LEU 326 HD23 -0.08 -0.03 0.00 -0.04 0.89 0.75 3hwsF1 LYS 327 H -0.04 0.22 -0.17 -0.55 8.42 7.88 3hwsF1 LYS 327 HA -0.05 0.11 1.02 -0.75 4.32 4.64 3hwsF1 LYS 327 HB2 -0.03 0.03 0.03 -0.04 1.87 1.86 3hwsF1 LYS 327 HB3 -0.07 -0.07 -0.12 -0.04 1.79 1.49 3hwsF1 LYS 327 HG2 -0.04 0.14 0.11 -0.04 1.46 1.64 3hwsF1 LYS 327 HG3 -0.02 0.05 -0.04 -0.04 1.46 1.41 3hwsF1 LYS 327 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3hwsF1 LYS 327 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 3hwsF1 LYS 327 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 3hwsF1 LYS 327 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3hwsF1 GLU 328 H -0.02 0.62 0.28 -0.55 8.60 8.94 3hwsF1 GLU 328 HA 0.00 0.06 0.40 -0.75 4.29 4.00 3hwsF1 PRO 329 HA 0.01 0.02 0.35 -0.51 4.44 4.31 3hwsF1 PRO 329 HB2 -0.00 -0.03 -0.13 -0.04 2.28 2.07 3hwsF1 PRO 329 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3hwsF1 PRO 329 HG2 0.00 0.15 0.12 -0.04 2.03 2.26 3hwsF1 PRO 329 HG3 0.01 -0.03 0.06 -0.04 2.03 2.03 3hwsF1 PRO 329 HD2 -0.01 0.10 -0.10 -0.04 3.68 3.63 3hwsF1 PRO 329 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 3hwsF1 LYS 330 H 0.01 0.09 0.17 -0.55 8.42 8.13 3hwsF1 LYS 330 HA 0.01 0.22 0.53 -0.75 4.32 4.32 3hwsF1 LYS 330 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 3hwsF1 LYS 330 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 3hwsF1 LYS 330 HG2 0.01 0.07 0.05 -0.04 1.46 1.56 3hwsF1 LYS 330 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 3hwsF1 LYS 330 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3hwsF1 LYS 330 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3hwsF1 LYS 330 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3hwsF1 LYS 330 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3hwsF1 ASN 331 H 0.00 -0.02 -0.20 -0.55 8.53 7.76 3hwsF1 ASN 331 HA -0.01 0.27 0.77 -0.75 4.76 5.04 3hwsF1 ASN 331 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 3hwsF1 ASN 331 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.74 3hwsF1 ASN 331 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 3hwsF1 ASN 331 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 3hwsF1 ALA 332 H -0.01 0.38 -0.74 -0.55 8.40 7.48 3hwsF1 ALA 332 HA -0.02 0.04 0.26 -0.75 4.34 3.86 3hwsF1 ALA 332 HB3 -0.02 0.08 -0.30 -0.04 1.41 1.12 3hwsF1 LEU 333 H -0.02 0.16 0.20 -0.55 8.37 8.16 3hwsF1 LEU 333 HA -0.01 0.10 0.41 -0.75 4.35 4.09 3hwsF1 LEU 333 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 3hwsF1 LEU 333 HB3 0.16 0.00 -0.01 -0.04 1.64 1.74 3hwsF1 LEU 333 HG 0.01 0.02 0.09 -0.04 1.64 1.72 3hwsF1 LEU 333 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3hwsF1 LEU 333 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 3hwsF1 THR 334 H -0.11 0.41 -0.01 -0.55 8.28 8.02 3hwsF1 THR 334 HA -0.15 -0.00 0.32 -0.75 4.39 3.79 3hwsF1 THR 334 HB -0.22 -0.03 0.01 -0.04 4.32 4.03 3hwsF1 THR 334 HG23 -0.77 -0.01 0.01 -0.04 1.22 0.41 3hwsF1 LYS 335 H -0.00 0.19 -0.34 -0.55 8.42 7.72 3hwsF1 LYS 335 HA 0.07 0.03 0.39 -0.75 4.32 4.05 3hwsF1 LYS 335 HB2 0.01 0.13 -0.01 -0.04 1.87 1.96 3hwsF1 LYS 335 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 3hwsF1 LYS 335 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 3hwsF1 LYS 335 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 3hwsF1 LYS 335 HD2 0.00 0.06 -0.01 -0.04 1.69 1.71 3hwsF1 LYS 335 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 3hwsF1 LYS 335 HE2 0.01 -0.13 0.03 -0.04 2.99 2.87 3hwsF1 LYS 335 HE3 0.00 0.21 0.11 -0.04 2.99 3.27 3hwsF1 GLN 336 H 0.00 0.52 -0.18 -0.55 8.47 8.27 3hwsF1 GLN 336 HA -0.02 0.03 0.41 -0.75 4.36 4.02 3hwsF1 GLN 336 HB2 -0.17 0.09 0.15 -0.04 2.15 2.17 3hwsF1 GLN 336 HB3 -0.20 -0.06 -0.00 -0.04 2.02 1.72 3hwsF1 GLN 336 HG2 -0.05 -0.05 -0.01 -0.04 2.40 2.25 3hwsF1 GLN 336 HG3 -0.04 0.25 -0.16 -0.04 2.39 2.39 3hwsF1 GLN 336 HE21 -0.04 -0.11 0.00 -0.04 6.97 6.79 3hwsF1 GLN 336 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 3hwsF1 TYR 337 H 0.15 0.57 -0.14 -0.55 8.29 8.31 3hwsF1 TYR 337 HA 0.20 0.03 0.50 -0.75 4.56 4.53 3hwsF1 TYR 337 HB2 0.24 0.09 0.09 -0.04 3.06 3.44 3hwsF1 TYR 337 HB3 0.23 -0.03 -0.05 -0.04 2.98 3.08 3hwsF1 TYR 337 HD2 0.18 0.03 -0.06 -0.04 7.15 7.26 3hwsF1 TYR 337 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.81 3hwsF1 GLN 338 H 0.24 0.61 -0.05 -0.55 8.47 8.72 3hwsF1 GLN 338 HA 0.12 -0.05 0.50 -0.75 4.36 4.17 3hwsF1 GLN 338 HB2 0.11 0.09 0.17 -0.04 2.15 2.49 3hwsF1 GLN 338 HB3 0.08 -0.03 0.08 -0.04 2.02 2.12 3hwsF1 GLN 338 HG2 0.08 0.06 0.07 -0.04 2.40 2.57 3hwsF1 GLN 338 HG3 0.28 0.16 0.08 -0.04 2.39 2.87 3hwsF1 GLN 338 HE21 0.14 -0.05 0.01 -0.04 6.97 7.02 3hwsF1 GLN 338 HE22 0.32 -0.13 -0.02 -0.04 7.69 7.82 3hwsF1 ALA 339 H 0.11 0.45 -0.38 -0.55 8.40 8.03 3hwsF1 ALA 339 HA 0.07 0.04 0.52 -0.75 4.34 4.22 3hwsF1 ALA 339 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 3hwsF1 LEU 340 H 0.13 0.44 0.03 -0.55 8.37 8.41 3hwsF1 LEU 340 HA 0.04 0.02 0.45 -0.75 4.35 4.11 3hwsF1 LEU 340 HB2 0.26 0.07 0.21 -0.04 1.64 2.13 3hwsF1 LEU 340 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 3hwsF1 LEU 340 HG 0.01 0.18 0.11 -0.04 1.64 1.90 3hwsF1 LEU 340 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3hwsF1 LEU 340 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3hwsF1 PHE 341 H 0.45 0.60 -0.13 -0.55 8.34 8.71 3hwsF1 PHE 341 HA 0.03 0.02 0.36 -0.75 4.62 4.28 3hwsF1 PHE 341 HB2 0.04 0.08 0.10 -0.04 3.15 3.34 3hwsF1 PHE 341 HB3 0.00 -0.02 -0.14 -0.04 3.06 2.86 3hwsF1 PHE 341 HD2 0.06 0.16 -0.04 -0.04 7.28 7.42 3hwsF1 PHE 341 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 3hwsF1 PHE 341 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 3hwsF1 ASN 342 H 0.15 0.28 -0.57 -0.55 8.53 7.84 3hwsF1 ASN 342 HA 0.08 0.23 0.58 -0.75 4.76 4.89 3hwsF1 ASN 342 HB2 0.08 0.24 0.28 -0.04 2.88 3.45 3hwsF1 ASN 342 HB3 0.05 0.03 0.13 -0.04 2.79 2.96 3hwsF1 ASN 342 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 3hwsF1 ASN 342 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 3hwsF1 LEU 343 H 0.04 0.44 -0.11 -0.55 8.37 8.20 3hwsF1 LEU 343 HA 0.01 0.03 0.53 -0.75 4.35 4.16 3hwsF1 LEU 343 HB2 -0.01 0.17 0.14 -0.04 1.64 1.90 3hwsF1 LEU 343 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 3hwsF1 LEU 343 HG 0.02 0.19 0.11 -0.04 1.64 1.92 3hwsF1 LEU 343 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 3hwsF1 LEU 343 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3hwsF1 GLU 344 H 0.00 0.24 -0.47 -0.55 8.60 7.82 3hwsF1 GLU 344 HA -0.03 0.10 0.64 -0.75 4.29 4.25 3hwsF1 GLU 344 HB2 -0.04 0.13 0.10 -0.04 2.09 2.24 3hwsF1 GLU 344 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 3hwsF1 GLU 344 HG2 -0.12 0.04 -0.02 -0.04 2.34 2.20 3hwsF1 GLU 344 HG3 -0.18 -0.05 -0.03 -0.04 2.34 2.04 3hwsF1 GLY 345 H 0.02 0.35 -0.52 -0.55 8.43 7.74 3hwsF1 GLY 345 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 3hwsF1 GLY 345 HA3 0.01 0.04 0.58 -0.51 4.01 4.14 3hwsF1 VAL 346 H 0.06 0.34 0.00 -0.55 8.24 8.09 3hwsF1 VAL 346 HA 0.04 0.42 0.87 -0.75 4.13 4.70 3hwsF1 VAL 346 HB 0.20 -0.00 -0.04 -0.04 2.12 2.24 3hwsF1 VAL 346 HG13 0.10 -0.04 -0.31 -0.04 0.97 0.67 3hwsF1 VAL 346 HG23 0.04 0.07 -0.21 -0.04 0.95 0.80 3hwsF1 ASP 347 H 0.01 0.32 0.36 -0.55 8.40 8.55 3hwsF1 ASP 347 HA 0.02 0.18 0.91 -0.75 4.63 5.00 3hwsF1 ASP 347 HB2 0.00 0.09 0.00 -0.04 2.71 2.77 3hwsF1 ASP 347 HB3 -0.02 -0.09 0.19 -0.04 2.70 2.74 3hwsF1 LEU 348 H -0.03 0.26 0.12 -0.55 8.37 8.17 3hwsF1 LEU 348 HA -0.32 0.18 0.70 -0.75 4.35 4.15 3hwsF1 LEU 348 HB2 -0.66 0.04 -0.02 -0.04 1.64 0.96 3hwsF1 LEU 348 HB3 -0.17 -0.01 0.13 -0.04 1.64 1.55 3hwsF1 LEU 348 HG -0.60 -0.07 -0.32 -0.04 1.64 0.61 3hwsF1 LEU 348 HD13 -0.97 0.01 -0.10 -0.04 0.93 -0.17 3hwsF1 LEU 348 HD23 -0.50 -0.00 -0.28 -0.04 0.89 0.07 3hwsF1 GLU 349 H -0.30 0.58 0.39 -0.55 8.60 8.73 3hwsF1 GLU 349 HA -0.05 0.16 0.96 -0.75 4.29 4.61 3hwsF1 GLU 349 HB2 -0.07 0.08 -0.18 -0.04 2.09 1.88 3hwsF1 GLU 349 HB3 -0.10 -0.04 0.09 -0.04 1.99 1.90 3hwsF1 GLU 349 HG2 -0.02 -0.05 -0.32 -0.04 2.34 1.90 3hwsF1 GLU 349 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 3hwsF1 PHE 350 H 0.18 0.24 0.12 -0.55 8.34 8.32 3hwsF1 PHE 350 HA -0.06 0.11 0.93 -0.75 4.62 4.84 3hwsF1 PHE 350 HB2 -0.03 0.02 0.10 -0.04 3.15 3.20 3hwsF1 PHE 350 HB3 -0.03 -0.02 -0.07 -0.04 3.06 2.89 3hwsF1 PHE 350 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.12 3hwsF1 PHE 350 HE2 -0.05 0.09 -0.06 -0.04 7.38 7.32 3hwsF1 PHE 350 HZ -0.09 0.04 -0.10 -0.04 7.32 7.13 3hwsF1 ARG 351 H 0.03 0.70 0.32 -0.55 8.46 8.96 3hwsF1 ARG 351 HA 0.03 0.17 0.67 -0.75 4.34 4.45 3hwsF1 ARG 351 HB2 0.01 -0.13 0.30 -0.04 1.90 2.04 3hwsF1 ARG 351 HB3 0.01 -0.12 0.14 -0.04 1.80 1.79 3hwsF1 ARG 351 HG2 -0.02 0.23 0.02 -0.04 1.67 1.85 3hwsF1 ARG 351 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.60 3hwsF1 ARG 351 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.19 3hwsF1 ARG 351 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.16 3hwsF1 ASP 352 H 0.02 0.26 0.20 -0.55 8.40 8.33 3hwsF1 ASP 352 HA 0.02 0.12 0.35 -0.75 4.63 4.36 3hwsF1 ASP 352 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 3hwsF1 ASP 352 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 3hwsF1 GLU 353 H 0.01 0.10 -0.23 -0.55 8.60 7.93 3hwsF1 GLU 353 HA 0.00 0.14 0.42 -0.75 4.29 4.09 3hwsF1 GLU 353 HB2 0.01 -0.11 0.07 -0.04 2.09 2.02 3hwsF1 GLU 353 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3hwsF1 GLU 353 HG2 -0.00 0.08 0.04 -0.04 2.34 2.41 3hwsF1 GLU 353 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 3hwsF1 ALA 354 H 0.03 0.30 -0.37 -0.55 8.40 7.81 3hwsF1 ALA 354 HA 0.03 -0.00 0.32 -0.75 4.34 3.93 3hwsF1 ALA 354 HB3 0.09 0.02 -0.20 -0.04 1.41 1.27 3hwsF1 LEU 355 H 0.04 0.42 -0.13 -0.55 8.37 8.15 3hwsF1 LEU 355 HA -0.03 0.06 0.42 -0.75 4.35 4.04 3hwsF1 LEU 355 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 3hwsF1 LEU 355 HB3 -0.05 0.00 0.02 -0.04 1.64 1.58 3hwsF1 LEU 355 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 3hwsF1 LEU 355 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.82 3hwsF1 LEU 355 HD23 -0.26 -0.00 -0.06 -0.04 0.89 0.52 3hwsF1 ASP 356 H -0.00 0.53 -0.15 -0.55 8.40 8.23 3hwsF1 ASP 356 HA -0.01 0.01 0.44 -0.75 4.63 4.31 3hwsF1 ASP 356 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 3hwsF1 ASP 356 HB3 -0.00 0.09 0.11 -0.04 2.70 2.85 3hwsF1 ALA 357 H 0.01 0.44 -0.27 -0.55 8.40 8.02 3hwsF1 ALA 357 HA 0.00 0.01 0.43 -0.75 4.34 4.02 3hwsF1 ALA 357 HB3 0.01 0.03 0.19 -0.04 1.41 1.60 3hwsF1 ILE 358 H 0.00 0.40 -0.37 -0.55 8.25 7.73 3hwsF1 ILE 358 HA 0.01 0.09 0.43 -0.75 4.18 3.95 3hwsF1 ILE 358 HB -0.02 0.14 0.15 -0.04 1.89 2.13 3hwsF1 ILE 358 HG12 0.02 0.01 -0.07 -0.04 1.49 1.41 3hwsF1 ILE 358 HG13 0.03 0.33 0.03 -0.04 1.21 1.56 3hwsF1 ILE 358 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.75 3hwsF1 ILE 358 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.70 3hwsF1 ALA 359 H -0.01 0.47 -0.08 -0.55 8.40 8.23 3hwsF1 ALA 359 HA -0.01 -0.00 0.39 -0.75 4.34 3.97 3hwsF1 ALA 359 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3hwsF1 LYS 360 H -0.00 0.59 -0.08 -0.55 8.42 8.37 3hwsF1 LYS 360 HA -0.00 -0.03 0.32 -0.75 4.32 3.86 3hwsF1 LYS 360 HB2 -0.00 0.11 0.09 -0.04 1.87 2.03 3hwsF1 LYS 360 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 3hwsF1 LYS 360 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 3hwsF1 LYS 360 HG3 -0.01 0.20 0.08 -0.04 1.46 1.70 3hwsF1 LYS 360 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 3hwsF1 LYS 360 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 3hwsF1 LYS 360 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3hwsF1 LYS 360 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3hwsF1 LYS 361 H 0.00 0.36 -0.41 -0.55 8.42 7.82 3hwsF1 LYS 361 HA 0.00 0.07 0.54 -0.75 4.32 4.18 3hwsF1 LYS 361 HB2 0.00 0.06 0.10 -0.04 1.87 2.00 3hwsF1 LYS 361 HB3 0.01 0.10 0.11 -0.04 1.79 1.96 3hwsF1 LYS 361 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.23 3hwsF1 LYS 361 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 3hwsF1 LYS 361 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3hwsF1 LYS 361 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3hwsF1 LYS 361 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3hwsF1 LYS 361 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84 3hwsF1 ALA 362 H 0.00 0.49 -0.10 -0.55 8.40 8.24 3hwsF1 ALA 362 HA 0.01 0.07 0.44 -0.75 4.34 4.10 3hwsF1 ALA 362 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 3hwsF1 MET 363 H 0.00 0.55 -0.24 -0.55 8.47 8.23 3hwsF1 MET 363 HA 0.01 -0.06 0.49 -0.75 4.52 4.20 3hwsF1 MET 363 HB2 0.00 0.17 0.08 -0.04 2.15 2.36 3hwsF1 MET 363 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 3hwsF1 MET 363 HG2 0.00 -0.11 -0.13 -0.04 2.63 2.35 3hwsF1 MET 363 HG3 -0.00 0.35 -0.13 -0.04 2.56 2.74 3hwsF1 MET 363 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 3hwsF1 ALA 364 H 0.00 0.39 -0.22 -0.55 8.40 8.03 3hwsF1 ALA 364 HA 0.00 0.03 0.50 -0.75 4.34 4.13 3hwsF1 ALA 364 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 3hwsF1 ARG 365 H 0.01 0.19 -0.51 -0.55 8.46 7.59 3hwsF1 ARG 365 HA 0.01 0.21 0.80 -0.75 4.34 4.60 3hwsF1 ARG 365 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 3hwsF1 ARG 365 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 3hwsF1 ARG 365 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 3hwsF1 ARG 365 HG3 0.01 0.15 -0.03 -0.04 1.67 1.76 3hwsF1 ARG 365 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3hwsF1 ARG 365 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3hwsF1 LYS 366 H 0.01 0.24 -0.31 -0.55 8.42 7.81 3hwsF1 LYS 366 HA 0.01 -0.06 0.36 -0.75 4.32 3.88 3hwsF1 THR 367 H 0.01 0.17 -0.46 -0.55 8.28 7.45 3hwsF1 THR 367 HA 0.02 0.16 0.47 -0.75 4.39 4.28 3hwsF1 THR 367 HB 0.02 -0.12 0.05 -0.04 4.32 4.23 3hwsF1 THR 367 HG23 0.01 0.03 -0.01 -0.04 1.22 1.22 3hwsF1 GLY 368 H 0.01 0.15 -0.16 -0.55 8.43 7.89 3hwsF1 GLY 368 HA2 0.01 0.07 0.22 -0.51 4.01 3.81 3hwsF1 GLY 368 HA3 0.02 0.11 0.53 -0.51 4.01 4.16 3hwsF1 ALA 369 H 0.02 0.24 0.16 -0.55 8.40 8.28 3hwsF1 ALA 369 HA 0.01 0.08 0.32 -0.75 4.34 3.99 3hwsF1 ALA 369 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3hwsF1 ARG 370 H 0.02 0.15 -0.18 -0.55 8.46 7.90 3hwsF1 ARG 370 HA 0.02 0.07 0.40 -0.75 4.34 4.07 3hwsF1 ARG 370 HB2 0.02 0.14 0.06 -0.04 1.90 2.08 3hwsF1 ARG 370 HB3 0.02 0.04 0.05 -0.04 1.80 1.88 3hwsF1 ARG 370 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 3hwsF1 ARG 370 HG3 0.02 -0.10 0.08 -0.04 1.67 1.63 3hwsF1 ARG 370 HD2 0.02 0.07 0.04 -0.04 3.22 3.31 3hwsF1 ARG 370 HD3 0.02 0.04 0.03 -0.04 3.22 3.26 3hwsF1 GLY 371 H 0.02 0.32 -0.60 -0.55 8.43 7.62 3hwsF1 GLY 371 HA2 0.02 0.08 0.42 -0.51 4.01 4.01 3hwsF1 GLY 371 HA3 0.02 0.04 0.20 -0.51 4.01 3.76 3hwsF1 LEU 372 H 0.02 0.41 -0.59 -0.55 8.37 7.66 3hwsF1 LEU 372 HA 0.01 0.11 0.53 -0.75 4.35 4.25 3hwsF1 LEU 372 HB2 0.01 0.23 0.15 -0.04 1.64 2.00 3hwsF1 LEU 372 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.51 3hwsF1 LEU 372 HG 0.01 0.04 -0.02 -0.04 1.64 1.63 3hwsF1 LEU 372 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3hwsF1 LEU 372 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 3hwsF1 ARG 373 H 0.04 0.31 -0.07 -0.55 8.46 8.18 3hwsF1 ARG 373 HA 0.11 0.03 0.37 -0.75 4.34 4.09 3hwsF1 ARG 373 HB2 0.06 0.01 0.12 -0.04 1.90 2.05 3hwsF1 ARG 373 HB3 0.05 0.14 0.16 -0.04 1.80 2.11 3hwsF1 ARG 373 HG2 0.09 0.02 -0.35 -0.04 1.67 1.38 3hwsF1 ARG 373 HG3 0.15 -0.03 -0.01 -0.04 1.67 1.73 3hwsF1 ARG 373 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 3hwsF1 ARG 373 HD3 0.06 0.03 -0.04 -0.04 3.22 3.22 3hwsF1 SER 374 H 0.04 0.21 -0.19 -0.55 8.46 7.98 3hwsF1 SER 374 HA 0.05 0.05 0.36 -0.75 4.49 4.20 3hwsF1 SER 374 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 3hwsF1 SER 374 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 3hwsF1 ILE 375 H 0.03 0.23 -0.56 -0.55 8.25 7.39 3hwsF1 ILE 375 HA 0.02 0.12 0.51 -0.75 4.18 4.07 3hwsF1 ILE 375 HB 0.02 0.12 0.15 -0.04 1.89 2.13 3hwsF1 ILE 375 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.43 3hwsF1 ILE 375 HG13 0.02 0.19 0.07 -0.04 1.21 1.45 3hwsF1 ILE 375 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3hwsF1 ILE 375 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 3hwsF1 VAL 376 H 0.04 0.42 -0.01 -0.55 8.24 8.15 3hwsF1 VAL 376 HA 0.01 0.07 0.53 -0.75 4.13 3.98 3hwsF1 VAL 376 HB 0.11 0.05 0.11 -0.04 2.12 2.34 3hwsF1 VAL 376 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 3hwsF1 VAL 376 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3hwsF1 GLU 377 H 0.06 0.76 0.01 -0.55 8.60 8.89 3hwsF1 GLU 377 HA -0.04 0.02 0.39 -0.75 4.29 3.91 3hwsF1 GLU 377 HB2 0.18 0.00 0.06 -0.04 2.09 2.29 3hwsF1 GLU 377 HB3 0.07 0.06 0.08 -0.04 1.99 2.16 3hwsF1 GLU 377 HG2 0.06 0.01 -0.21 -0.04 2.34 2.17 3hwsF1 GLU 377 HG3 0.13 -0.02 -0.00 -0.04 2.34 2.40 3hwsF1 ALA 378 H 0.02 0.40 -0.34 -0.55 8.40 7.93 3hwsF1 ALA 378 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 3hwsF1 ALA 378 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 3hwsF1 ALA 379 H -0.01 0.24 -0.53 -0.55 8.40 7.56 3hwsF1 ALA 379 HA -0.01 0.15 0.49 -0.75 4.34 4.21 3hwsF1 ALA 379 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3hwsF1 LEU 380 H -0.05 0.39 -0.20 -0.55 8.37 7.96 3hwsF1 LEU 380 HA 0.02 0.15 0.90 -0.75 4.35 4.66 3hwsF1 LEU 380 HB2 -0.15 0.08 0.02 -0.04 1.64 1.55 3hwsF1 LEU 380 HB3 0.16 -0.06 0.09 -0.04 1.64 1.79 3hwsF1 LEU 380 HG -0.14 0.04 -0.16 -0.04 1.64 1.34 3hwsF1 LEU 380 HD13 -0.33 -0.01 -0.10 -0.04 0.93 0.45 3hwsF1 LEU 380 HD23 -0.21 0.01 -0.12 -0.04 0.89 0.54 3hwsF1 LEU 381 H 0.01 0.32 -0.23 -0.55 8.37 7.93 3hwsF1 LEU 381 HA 0.06 0.04 0.33 -0.75 4.35 4.02 3hwsF1 LEU 381 HB2 0.02 0.23 0.14 -0.04 1.64 1.99 3hwsF1 LEU 381 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 3hwsF1 LEU 381 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 3hwsF1 LEU 381 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3hwsF1 LEU 381 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3hwsF1 ASP 382 H 0.02 0.23 -0.08 -0.55 8.40 8.03 3hwsF1 ASP 382 HA 0.04 0.07 0.40 -0.75 4.63 4.39 3hwsF1 ASP 382 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 3hwsF1 ASP 382 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 3hwsF1 THR 383 H 0.06 0.11 -0.38 -0.55 8.28 7.53 3hwsF1 THR 383 HA 0.07 0.05 0.31 -0.75 4.39 4.08 3hwsF1 THR 383 HB 0.16 0.07 0.05 -0.04 4.32 4.56 3hwsF1 THR 383 HG23 0.17 -0.00 -0.20 -0.04 1.22 1.15 3hwsF1 MET 384 H 0.09 0.71 -0.08 -0.55 8.47 8.64 3hwsF1 MET 384 HA -0.18 0.00 0.37 -0.75 4.52 3.96 3hwsF1 MET 384 HB2 0.06 0.12 0.12 -0.04 2.15 2.41 3hwsF1 MET 384 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.93 3hwsF1 MET 384 HG2 -0.36 -0.04 0.00 -0.04 2.63 2.19 3hwsF1 MET 384 HG3 0.16 0.10 0.04 -0.04 2.56 2.82 3hwsF1 MET 384 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.06 3hwsF1 TYR 385 H 0.15 0.29 -0.58 -0.55 8.29 7.60 3hwsF1 TYR 385 HA -0.02 0.06 0.46 -0.75 4.56 4.31 3hwsF1 TYR 385 HB2 0.00 0.00 0.07 -0.04 3.06 3.10 3hwsF1 TYR 385 HB3 0.00 0.13 0.17 -0.04 2.98 3.24 3hwsF1 TYR 385 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 3hwsF1 TYR 385 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 3hwsF1 ASP 386 H 0.11 0.39 -0.00 -0.55 8.40 8.35 3hwsF1 ASP 386 HA -0.15 0.18 0.83 -0.75 4.63 4.74 3hwsF1 ASP 386 HB2 0.03 -0.05 0.15 -0.04 2.71 2.80 3hwsF1 ASP 386 HB3 0.10 -0.02 0.03 -0.04 2.70 2.77 3hwsF1 LEU 387 H -0.05 0.26 -0.44 -0.55 8.37 7.59 3hwsF1 LEU 387 HA -0.01 -0.01 0.50 -0.75 4.35 4.07 3hwsF1 LEU 387 HB2 -0.05 0.15 0.03 -0.04 1.64 1.73 3hwsF1 LEU 387 HB3 -0.15 0.08 0.09 -0.04 1.64 1.62 3hwsF1 LEU 387 HG -0.08 0.07 -0.25 -0.04 1.64 1.34 3hwsF1 LEU 387 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 3hwsF1 LEU 387 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 3hwsF1 PRO 388 HA -0.06 0.12 0.37 -0.51 4.44 4.36 3hwsF1 PRO 388 HB2 -0.10 0.01 -0.06 -0.04 2.28 2.08 3hwsF1 PRO 388 HB3 -0.07 -0.01 0.11 -0.04 2.02 2.01 3hwsF1 PRO 388 HG2 -0.12 0.04 0.06 -0.04 2.03 1.98 3hwsF1 PRO 388 HG3 -0.11 -0.00 0.07 -0.04 2.03 1.94 3hwsF1 PRO 388 HD2 -0.14 0.20 -0.20 -0.04 3.68 3.50 3hwsF1 PRO 388 HD3 -0.12 0.14 0.09 -0.04 3.65 3.72 3hwsF1 SER 389 H -0.06 0.10 -1.07 -0.55 8.46 6.88 3hwsF1 SER 389 HA -0.04 0.11 0.75 -0.75 4.49 4.56 3hwsF1 SER 389 HB2 -0.04 0.14 0.03 -0.04 3.95 4.04 3hwsF1 SER 389 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.81 3hwsF1 MET 390 H -0.00 0.37 0.05 -0.55 8.47 8.33 3hwsF1 MET 390 HA 0.03 0.13 0.89 -0.75 4.52 4.82 3hwsF1 MET 390 HB2 0.10 -0.12 0.03 -0.04 2.15 2.13 3hwsF1 MET 390 HB3 0.06 -0.04 0.01 -0.04 2.03 2.03 3hwsF1 MET 390 HG2 0.02 0.31 0.22 -0.04 2.63 3.13 3hwsF1 MET 390 HG3 0.03 0.01 0.01 -0.04 2.56 2.57 3hwsF1 MET 390 HE3 0.04 0.00 -0.18 -0.04 2.10 1.92 3hwsF1 GLU 391 H 0.08 0.09 0.07 -0.55 8.60 8.29 3hwsF1 GLU 391 HA 0.03 0.29 0.95 -0.75 4.29 4.80 3hwsF1 GLU 391 HB2 0.04 -0.09 0.17 -0.04 2.09 2.18 3hwsF1 GLU 391 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3hwsF1 GLU 391 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.22 3hwsF1 GLU 391 HG3 0.01 0.22 -0.41 -0.04 2.34 2.12 3hwsF1 ASP 392 H 0.01 0.36 0.06 -0.55 8.40 8.28 3hwsF1 ASP 392 HA 0.03 -0.02 0.94 -0.75 4.63 4.83 3hwsF1 ASP 392 HB2 -0.28 0.21 -0.05 -0.04 2.71 2.56 3hwsF1 ASP 392 HB3 -0.22 -0.06 -0.17 -0.04 2.70 2.20 3hwsF1 VAL 393 H -0.04 0.24 0.31 -0.55 8.24 8.21 3hwsF1 VAL 393 HA -0.00 0.17 0.42 -0.75 4.13 3.96 3hwsF1 VAL 393 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 3hwsF1 VAL 393 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 3hwsF1 VAL 393 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 3hwsF1 GLU 394 H -0.08 0.26 0.21 -0.55 8.60 8.44 3hwsF1 GLU 394 HA -0.03 -0.10 0.85 -0.75 4.29 4.26 3hwsF1 GLU 394 HB2 -0.05 0.31 0.25 -0.04 2.09 2.56 3hwsF1 GLU 394 HB3 -0.03 -0.01 -0.18 -0.04 1.99 1.72 3hwsF1 GLU 394 HG2 -0.05 -0.08 -0.07 -0.04 2.34 2.10 3hwsF1 GLU 394 HG3 -0.08 -0.01 -0.47 -0.04 2.34 1.74 3hwsF1 LYS 395 H -0.10 0.77 0.28 -0.55 8.42 8.81 3hwsF1 LYS 395 HA -0.12 0.32 0.99 -0.75 4.32 4.76 3hwsF1 VAL 396 H -0.12 0.68 0.26 -0.55 8.24 8.51 3hwsF1 VAL 396 HA -0.19 0.28 1.21 -0.75 4.13 4.67 3hwsF1 VAL 396 HB -0.08 -0.06 0.09 -0.04 2.12 2.03 3hwsF1 VAL 396 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.64 3hwsF1 VAL 396 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.63 3hwsF1 VAL 397 H -0.29 0.78 0.40 -0.55 8.24 8.58 3hwsF1 VAL 397 HA -0.14 0.11 0.86 -0.75 4.13 4.22 3hwsF1 VAL 397 HB -0.43 -0.06 0.18 -0.04 2.12 1.77 3hwsF1 VAL 397 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.78 3hwsF1 VAL 397 HG23 -0.46 0.04 -0.10 -0.04 0.95 0.38 3hwsF1 ILE 398 H -0.05 0.23 0.20 -0.55 8.25 8.08 3hwsF1 ILE 398 HA -0.01 0.14 0.95 -0.75 4.18 4.51 3hwsF1 ILE 398 HB -0.01 -0.10 0.14 -0.04 1.89 1.88 3hwsF1 ILE 398 HG12 -0.03 0.10 0.08 -0.04 1.49 1.59 3hwsF1 ILE 398 HG13 -0.01 -0.40 -0.16 -0.04 1.21 0.60 3hwsF1 ILE 398 HG23 -0.03 0.06 -0.14 -0.04 0.93 0.78 3hwsF1 ILE 398 HD13 -0.02 0.07 -0.05 -0.04 0.88 0.84 3hwsF1 ASP 399 H 0.00 0.18 0.10 -0.55 8.40 8.13 3hwsF1 ASP 399 HA 0.01 0.14 0.44 -0.75 4.63 4.47 3hwsF1 ASP 399 HB2 0.00 0.08 0.02 -0.04 2.71 2.78 3hwsF1 ASP 399 HB3 0.01 0.09 -0.40 -0.04 2.70 2.36 3hwsF1 GLU 400 H -0.00 0.07 -0.16 -0.55 8.60 7.96 3hwsF1 GLU 400 HA -0.00 0.09 0.40 -0.75 4.29 4.03 3hwsF1 GLU 400 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 3hwsF1 GLU 400 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 3hwsF1 GLU 400 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.20 3hwsF1 GLU 400 HG3 -0.00 -0.00 0.08 -0.04 2.34 2.37 3hwsF1 SER 401 H -0.01 0.03 -0.51 -0.55 8.46 7.42 3hwsF1 SER 401 HA -0.01 0.31 0.52 -0.75 4.49 4.56 3hwsF1 SER 401 HB2 -0.03 0.02 -0.17 -0.04 3.95 3.73 3hwsF1 SER 401 HB3 -0.02 -0.13 0.13 -0.04 3.93 3.87 3hwsF1 VAL 402 H 0.00 0.09 -0.20 -0.55 8.24 7.59 3hwsF1 VAL 402 HA 0.01 0.21 0.60 -0.75 4.13 4.20 3hwsF1 VAL 402 HB 0.02 -0.11 0.19 -0.04 2.12 2.17 3hwsF1 VAL 402 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 3hwsF1 VAL 402 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 3hwsF1 ILE 403 H 0.01 0.40 0.17 -0.55 8.25 8.27 3hwsF1 ILE 403 HA 0.00 0.09 0.28 -0.75 4.18 3.79 3hwsF1 ILE 403 HB 0.00 0.03 0.00 -0.04 1.89 1.88 3hwsF1 ILE 403 HG12 0.00 0.43 0.16 -0.04 1.49 2.04 3hwsF1 ILE 403 HG13 0.00 -0.06 0.09 -0.04 1.21 1.20 3hwsF1 ILE 403 HG23 0.00 -0.01 0.10 -0.04 0.93 0.98 3hwsF1 ILE 403 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 3hwsF1 ASP 404 H 0.00 0.09 -0.08 -0.55 8.40 7.86 3hwsF1 ASP 404 HA 0.00 0.14 0.48 -0.75 4.63 4.50 3hwsF1 GLY 405 H 0.00 0.06 -0.58 -0.55 8.43 7.37 3hwsF1 GLY 405 HA2 -0.00 0.31 0.29 -0.51 4.01 4.10 3hwsF1 GLY 405 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 3hwsF1 GLN 406 H -0.00 -0.15 -0.78 -0.55 8.47 6.99 3hwsF1 GLN 406 HA 0.00 0.11 0.42 -0.75 4.36 4.14 3hwsF1 GLN 406 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 3hwsF1 GLN 406 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 3hwsF1 GLN 406 HG2 -0.00 -0.01 0.08 -0.04 2.40 2.43 3hwsF1 GLN 406 HG3 -0.00 0.00 -0.06 -0.04 2.39 2.29 3hwsF1 GLN 406 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3hwsF1 GLN 406 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 3hwsF1 SER 407 H -0.00 0.08 -0.07 -0.55 8.46 7.92 3hwsF1 SER 407 HA 0.00 0.12 0.66 -0.75 4.49 4.52 3hwsF1 SER 407 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 3hwsF1 SER 407 HB3 -0.01 -0.11 -0.20 -0.04 3.93 3.57 3hwsF1 GLU 408 H 0.00 0.10 0.12 -0.55 8.60 8.27 3hwsF1 GLU 408 HA -0.00 0.23 0.80 -0.75 4.29 4.56 3hwsF1 GLU 408 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 3hwsF1 GLU 408 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 3hwsF1 GLU 408 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 3hwsF1 GLU 408 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 3hwsF1 PRO 409 HA -0.06 -0.04 0.44 -0.51 4.44 4.27 3hwsF1 PRO 409 HB2 -0.04 0.02 -0.07 -0.04 2.28 2.14 3hwsF1 PRO 409 HB3 -0.12 -0.02 -0.11 -0.04 2.02 1.73 3hwsF1 PRO 409 HG2 -0.03 0.01 0.07 -0.04 2.03 2.05 3hwsF1 PRO 409 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 3hwsF1 PRO 409 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 3hwsF1 PRO 409 HD3 -0.02 0.27 0.24 -0.04 3.65 4.10 3hwsF1 LEU 410 H -0.07 0.46 0.34 -0.55 8.37 8.56 3hwsF1 LEU 410 HA -0.03 0.11 0.56 -0.75 4.35 4.23 3hwsF1 LEU 410 HB2 -0.06 -0.08 0.18 -0.04 1.64 1.64 3hwsF1 LEU 410 HB3 -0.04 0.06 0.05 -0.04 1.64 1.67 3hwsF1 LEU 410 HG -0.04 -0.02 0.11 -0.04 1.64 1.65 3hwsF1 LEU 410 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.83 3hwsF1 LEU 410 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 3hwsF1 LEU 411 H -0.06 0.16 0.23 -0.55 8.37 8.16 3hwsF1 LEU 411 HA -0.20 0.23 0.92 -0.75 4.35 4.55 3hwsF1 LEU 411 HB2 -0.16 -0.03 0.12 -0.04 1.64 1.53 3hwsF1 LEU 411 HB3 -0.90 -0.01 -0.09 -0.04 1.64 0.59 3hwsF1 LEU 411 HG -0.17 0.04 -0.08 -0.04 1.64 1.39 3hwsF1 LEU 411 HD13 -0.05 0.07 -0.34 -0.04 0.93 0.57 3hwsF1 LEU 411 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 3hwsF1 ILE 412 H -0.27 0.64 0.26 -0.55 8.25 8.33 3hwsF1 ILE 412 HA -0.11 0.14 0.94 -0.75 4.18 4.40 3hwsF1 ILE 412 HB -0.09 -0.09 0.16 -0.04 1.89 1.83 3hwsF1 ILE 412 HG12 -0.05 0.08 -0.20 -0.04 1.49 1.28 3hwsF1 ILE 412 HG13 -0.09 0.01 -0.37 -0.04 1.21 0.71 3hwsF1 ILE 412 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3hwsF1 ILE 412 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 3hwsF1 TYR 413 H 0.14 0.18 0.13 -0.55 8.29 8.20 3hwsF1 TYR 413 HA 0.00 0.08 0.82 -0.75 4.56 4.72 3hwsF1 TYR 413 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 3hwsF1 TYR 413 HB3 0.00 0.09 0.09 -0.04 2.98 3.12 3hwsF1 TYR 413 HD2 0.00 0.06 -0.02 -0.04 7.15 7.15 3hwsF1 TYR 413 HE2 0.00 0.03 -0.06 -0.04 6.85 6.79 3hwsF1 GLY 414 H 0.11 0.35 0.18 -0.55 8.43 8.52 3hwsF1 GLY 414 HA2 0.06 0.17 0.52 -0.51 4.01 4.25 3hwsF1 GLY 414 HA3 0.04 0.07 0.17 -0.51 4.01 3.77