============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 3 0.840 9.022 34.958 72.510 -99.200 -91.000 PHE 8 1.000 13.831 54.176 63.267 -99.200 -91.000 TYR 18 0.840 15.658 56.887 67.684 -99.200 -91.000 PHE 21 1.000 12.013 51.111 67.328 -99.200 -91.000 TYR 34 0.840 11.807 46.551 92.482 -99.200 -91.000 PHE 54 1.000 14.574 35.485 74.993 -99.200 -91.000 TYR 62 0.840 18.416 55.654 54.400 -99.200 -91.000 TYR 77 0.840 22.689 42.942 78.622 -99.200 -91.000 PHE 81 1.000 22.021 39.356 63.457 -99.200 -91.000 TYR 88 0.840 23.387 35.321 61.291 -99.200 -91.000 PHE 89 1.000 19.954 32.225 68.602 -99.200 -91.000 PHE 90 1.000 25.258 38.482 70.797 -99.200 -91.000 PHE 102 1.000 14.910 36.195 65.296 -99.200 -91.000 HIS 108 0.900 23.537 30.707 60.605 -99.200 -91.000 PHE 112 1.000 30.976 38.193 67.324 -99.200 -91.000 TYR 116 0.840 28.002 48.312 74.958 -99.200 -91.000 TRP 145 1.040 19.277 41.544 53.496 -99.200 -91.000 TRP6 145 1.020 17.100 40.896 54.158 -99.200 -91.000 TYR 146 0.840 22.288 42.421 50.642 -99.200 -91.000 PHE 167 1.000 22.204 54.835 80.055 -99.200 -91.000 TYR 169 0.840 24.190 62.780 76.277 -99.200 -91.000 PHE 184 1.000 25.618 60.388 67.476 -99.200 -91.000 TRP 197 1.040 21.097 50.114 82.618 -99.200 -91.000 TRP6 197 1.020 20.358 47.954 81.997 -99.200 -91.000 PHE 214 1.000 22.274 58.477 93.103 -99.200 -91.000 TYR 223 0.840 30.867 66.803 75.943 -99.200 -91.000 HIS 225 0.900 38.788 60.962 77.367 -99.200 -91.000 PHE 233 1.000 16.238 60.147 90.075 -99.200 -91.000 TYR 237 0.840 15.074 62.928 84.468 -99.200 -91.000 PHE 247 1.000 16.371 42.353 91.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hwoA1 ILE 1 HA -0.18 -0.09 0.20 -0.75 4.18 3.35 1hwoA1 ILE 1 HB -0.89 0.04 0.00 -0.04 1.89 1.00 1hwoA1 ILE 1 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.38 1hwoA1 ILE 1 HG13 -0.09 -0.01 0.04 -0.04 1.21 1.11 1hwoA1 ILE 1 HG23 -0.09 0.00 -0.07 -0.04 0.93 0.73 1hwoA1 ILE 1 HD13 0.07 0.02 -0.02 -0.04 0.88 0.90 1hwoA1 ASP 2 H -0.14 0.08 0.03 -0.55 8.40 7.82 1hwoA1 ASP 2 HA -0.12 0.11 0.57 -0.75 4.63 4.44 1hwoA1 ASP 2 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.79 1hwoA1 ASP 2 HB3 -0.01 0.03 0.11 -0.04 2.70 2.78 1hwoA1 TYR 3 H -0.36 0.43 -0.02 -0.55 8.29 7.79 1hwoA1 TYR 3 HA 0.03 0.07 0.38 -0.75 4.56 4.29 1hwoA1 TYR 3 HB2 0.02 -0.13 0.01 -0.04 3.06 2.93 1hwoA1 TYR 3 HB3 0.06 0.21 0.10 -0.04 2.98 3.31 1hwoA1 TYR 3 HD2 0.01 0.00 0.01 -0.04 7.15 7.13 1hwoA1 TYR 3 HE2 0.07 0.01 0.05 -0.04 6.85 6.93 1hwoA1 PRO 4 HA 0.09 0.06 0.46 -0.51 4.44 4.53 1hwoA1 PRO 4 HB2 0.07 0.01 0.03 -0.04 2.28 2.35 1hwoA1 PRO 4 HB3 0.06 0.02 0.16 -0.04 2.02 2.22 1hwoA1 PRO 4 HG2 0.07 -0.01 0.09 -0.04 2.03 2.14 1hwoA1 PRO 4 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1hwoA1 PRO 4 HD2 0.20 0.17 0.31 -0.04 3.68 4.31 1hwoA1 PRO 4 HD3 0.13 0.14 0.24 -0.04 3.65 4.12 1hwoA1 SER 5 H 0.08 0.22 0.23 -0.55 8.46 8.45 1hwoA1 SER 5 HA 0.11 0.20 0.74 -0.75 4.49 4.79 1hwoA1 SER 5 HB2 0.14 -0.00 -0.03 -0.04 3.95 4.01 1hwoA1 SER 5 HB3 0.12 0.09 -0.36 -0.04 3.93 3.74 1hwoA1 VAL 6 H 0.17 0.44 0.36 -0.55 8.24 8.66 1hwoA1 VAL 6 HA 0.16 0.17 0.95 -0.75 4.13 4.66 1hwoA1 VAL 6 HB 0.49 0.07 0.05 -0.04 2.12 2.69 1hwoA1 VAL 6 HG13 0.05 0.00 -0.11 -0.04 0.97 0.88 1hwoA1 VAL 6 HG23 0.10 -0.02 0.04 -0.04 0.95 1.03 1hwoA1 SER 7 H 0.22 0.19 0.23 -0.55 8.46 8.56 1hwoA1 SER 7 HA 0.07 0.34 1.13 -0.75 4.49 5.28 1hwoA1 SER 7 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 1hwoA1 SER 7 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1hwoA1 PHE 8 H -0.10 0.25 0.11 -0.55 8.34 8.05 1hwoA1 PHE 8 HA -0.26 0.09 0.56 -0.75 4.62 4.25 1hwoA1 PHE 8 HB2 -1.69 0.13 -0.08 -0.04 3.15 1.47 1hwoA1 PHE 8 HB3 -0.85 0.00 0.07 -0.04 3.06 2.24 1hwoA1 PHE 8 HD2 -0.16 0.04 -0.05 -0.04 7.28 7.07 1hwoA1 PHE 8 HE2 0.06 -0.04 -0.20 -0.04 7.38 7.15 1hwoA1 PHE 8 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.16 1hwoA1 ASN 9 H -0.27 0.21 0.06 -0.55 8.53 7.98 1hwoA1 ASN 9 HA -0.32 0.09 0.89 -0.75 4.76 4.66 1hwoA1 ASN 9 HB2 -0.14 -0.05 0.07 -0.04 2.88 2.71 1hwoA1 ASN 9 HB3 -0.17 0.12 0.12 -0.04 2.79 2.82 1hwoA1 ASN 9 HD21 -0.08 0.00 -0.03 -0.04 7.03 6.88 1hwoA1 ASN 9 HD22 -0.08 -0.00 -0.02 -0.04 7.74 7.60 1hwoA1 LEU 10 H -0.44 0.67 0.27 -0.55 8.37 8.32 1hwoA1 LEU 10 HA -0.56 0.03 0.28 -0.75 4.35 3.35 1hwoA1 LEU 10 HB2 -0.49 0.07 0.15 -0.04 1.64 1.33 1hwoA1 LEU 10 HB3 -0.87 -0.08 -0.06 -0.04 1.64 0.59 1hwoA1 LEU 10 HG -0.31 0.06 -0.01 -0.04 1.64 1.35 1hwoA1 LEU 10 HD13 -0.38 -0.03 -0.03 -0.04 0.93 0.45 1hwoA1 LEU 10 HD23 -0.26 -0.00 0.04 -0.04 0.89 0.63 1hwoA1 ALA 11 H -0.17 0.10 -0.41 -0.55 8.40 7.37 1hwoA1 ALA 11 HA 0.15 -0.03 0.43 -0.75 4.34 4.14 1hwoA1 ALA 11 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1hwoA1 GLY 12 H 0.03 0.09 0.19 -0.55 8.43 8.20 1hwoA1 GLY 12 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1hwoA1 GLY 12 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1hwoA1 ALA 13 H -0.01 0.26 -0.26 -0.55 8.40 7.84 1hwoA1 ALA 13 HA -0.01 0.07 0.84 -0.75 4.34 4.48 1hwoA1 ALA 13 HB3 -0.18 0.18 -0.04 -0.04 1.41 1.33 1hwoA1 LYS 14 H 0.08 0.09 0.17 -0.55 8.42 8.21 1hwoA1 LYS 14 HA 0.06 0.31 0.86 -0.75 4.32 4.80 1hwoA1 LYS 14 HB2 0.07 -0.04 0.10 -0.04 1.87 1.96 1hwoA1 LYS 14 HB3 0.06 -0.12 0.15 -0.04 1.79 1.83 1hwoA1 LYS 14 HG2 0.03 0.02 0.02 -0.04 1.46 1.50 1hwoA1 LYS 14 HG3 0.04 0.12 -0.21 -0.04 1.46 1.36 1hwoA1 LYS 14 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1hwoA1 LYS 14 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1hwoA1 LYS 14 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.83 1hwoA1 LYS 14 HE3 0.03 -0.15 -0.45 -0.04 2.99 2.37 1hwoA1 SER 15 H 0.07 0.25 0.15 -0.55 8.46 8.38 1hwoA1 SER 15 HA 0.12 0.12 0.42 -0.75 4.49 4.40 1hwoA1 SER 15 HB2 0.05 0.24 0.20 -0.04 3.95 4.40 1hwoA1 SER 15 HB3 0.05 0.02 0.21 -0.04 3.93 4.17 1hwoA1 THR 16 H 0.09 0.12 -0.11 -0.55 8.28 7.83 1hwoA1 THR 16 HA 0.09 0.10 0.46 -0.75 4.39 4.28 1hwoA1 THR 16 HB 0.06 0.04 0.10 -0.04 4.32 4.47 1hwoA1 THR 16 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 1hwoA1 THR 17 H 0.14 0.08 -0.31 -0.55 8.28 7.64 1hwoA1 THR 17 HA 0.14 0.07 0.41 -0.75 4.39 4.26 1hwoA1 THR 17 HB 0.12 -0.21 0.19 -0.04 4.32 4.39 1hwoA1 THR 17 HG23 0.30 0.10 -0.14 -0.04 1.22 1.44 1hwoA1 TYR 18 H 0.32 0.30 -0.44 -0.55 8.29 7.91 1hwoA1 TYR 18 HA -0.10 0.10 0.57 -0.75 4.56 4.38 1hwoA1 TYR 18 HB2 0.14 -0.00 -0.01 -0.04 3.06 3.15 1hwoA1 TYR 18 HB3 0.07 0.14 0.17 -0.04 2.98 3.31 1hwoA1 TYR 18 HD2 -0.58 -0.02 -0.08 -0.04 7.15 6.44 1hwoA1 TYR 18 HE2 -0.09 0.04 -0.00 -0.04 6.85 6.75 1hwoA1 ARG 19 H 0.18 0.46 0.10 -0.55 8.46 8.64 1hwoA1 ARG 19 HA -0.12 0.06 0.39 -0.75 4.34 3.91 1hwoA1 ARG 19 HB2 0.07 -0.01 0.10 -0.04 1.90 2.02 1hwoA1 ARG 19 HB3 0.08 0.01 0.24 -0.04 1.80 2.08 1hwoA1 ARG 19 HG2 -0.00 -0.01 -0.34 -0.04 1.67 1.27 1hwoA1 ARG 19 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 1hwoA1 ARG 19 HD2 0.05 0.10 0.11 -0.04 3.22 3.44 1hwoA1 ARG 19 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.10 1hwoA1 ASP 20 H 0.05 0.59 -0.11 -0.55 8.40 8.39 1hwoA1 ASP 20 HA 0.00 0.02 0.40 -0.75 4.63 4.29 1hwoA1 ASP 20 HB2 0.09 0.08 0.09 -0.04 2.71 2.92 1hwoA1 ASP 20 HB3 0.06 -0.02 0.01 -0.04 2.70 2.71 1hwoA1 PHE 21 H 0.11 0.26 -0.47 -0.55 8.34 7.69 1hwoA1 PHE 21 HA -0.03 -0.00 0.44 -0.75 4.62 4.28 1hwoA1 PHE 21 HB2 0.04 0.10 0.24 -0.04 3.15 3.49 1hwoA1 PHE 21 HB3 -0.32 0.19 0.27 -0.04 3.06 3.15 1hwoA1 PHE 21 HD2 -0.31 0.02 0.01 -0.04 7.28 6.96 1hwoA1 PHE 21 HE2 -0.05 -0.07 -0.23 -0.04 7.38 6.99 1hwoA1 PHE 21 HZ 0.03 -0.06 -0.16 -0.04 7.32 7.09 1hwoA1 LEU 22 H -0.35 0.53 -0.06 -0.55 8.37 7.95 1hwoA1 LEU 22 HA -0.64 -0.01 0.35 -0.75 4.35 3.29 1hwoA1 LEU 22 HB2 -0.37 0.09 0.14 -0.04 1.64 1.46 1hwoA1 LEU 22 HB3 -0.25 0.04 -0.08 -0.04 1.64 1.31 1hwoA1 LEU 22 HG -0.66 -0.01 -0.01 -0.04 1.64 0.91 1hwoA1 LEU 22 HD13 -0.20 0.04 -0.15 -0.04 0.93 0.57 1hwoA1 LEU 22 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 1hwoA1 LYS 23 H -0.16 0.46 -0.26 -0.55 8.42 7.90 1hwoA1 LYS 23 HA -0.08 0.05 0.40 -0.75 4.32 3.93 1hwoA1 LYS 23 HB2 -0.05 0.10 0.21 -0.04 1.87 2.08 1hwoA1 LYS 23 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 1hwoA1 LYS 23 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1hwoA1 LYS 23 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.35 1hwoA1 LYS 23 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1hwoA1 LYS 23 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1hwoA1 LYS 23 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1hwoA1 LYS 23 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1hwoA1 ASN 24 H -0.10 0.58 -0.08 -0.55 8.53 8.39 1hwoA1 ASN 24 HA -0.04 0.01 0.43 -0.75 4.76 4.41 1hwoA1 ASN 24 HB2 -0.05 0.14 0.17 -0.04 2.88 3.10 1hwoA1 ASN 24 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1hwoA1 ASN 24 HD21 0.06 -0.06 0.01 -0.04 7.03 7.00 1hwoA1 ASN 24 HD22 0.07 -0.03 0.05 -0.04 7.74 7.78 1hwoA1 LEU 25 H -0.30 0.51 -0.20 -0.55 8.37 7.84 1hwoA1 LEU 25 HA -0.13 -0.04 0.36 -0.75 4.35 3.79 1hwoA1 LEU 25 HB2 -0.51 -0.06 0.04 -0.04 1.64 1.07 1hwoA1 LEU 25 HB3 -0.45 0.17 0.15 -0.04 1.64 1.47 1hwoA1 LEU 25 HG -0.15 0.04 -0.31 -0.04 1.64 1.18 1hwoA1 LEU 25 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 1hwoA1 LEU 25 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.45 1hwoA1 ARG 26 H -0.13 0.42 -0.42 -0.55 8.46 7.78 1hwoA1 ARG 26 HA -0.05 -0.00 0.55 -0.75 4.34 4.08 1hwoA1 ARG 26 HB2 -0.07 0.14 0.24 -0.04 1.90 2.17 1hwoA1 ARG 26 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.73 1hwoA1 ARG 26 HG2 -0.06 -0.08 -0.01 -0.04 1.67 1.48 1hwoA1 ARG 26 HG3 -0.11 0.08 -0.00 -0.04 1.67 1.60 1hwoA1 ARG 26 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.10 1hwoA1 ARG 26 HD3 -0.02 0.07 -0.00 -0.04 3.22 3.22 1hwoA1 ASP 27 H -0.05 0.50 0.02 -0.55 8.40 8.33 1hwoA1 ASP 27 HA -0.01 0.10 0.35 -0.75 4.63 4.31 1hwoA1 ASP 27 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1hwoA1 ASP 27 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.70 1hwoA1 ARG 28 H -0.03 0.12 -0.96 -0.55 8.46 7.05 1hwoA1 ARG 28 HA -0.00 0.13 0.71 -0.75 4.34 4.42 1hwoA1 ARG 28 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.87 1hwoA1 ARG 28 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.69 1hwoA1 ARG 28 HG2 -0.03 0.31 0.05 -0.04 1.67 1.97 1hwoA1 ARG 28 HG3 0.01 -0.11 -0.09 -0.04 1.67 1.44 1hwoA1 ARG 28 HD2 0.00 0.03 -0.22 -0.04 3.22 2.99 1hwoA1 ARG 28 HD3 -0.01 0.06 -0.19 -0.04 3.22 3.04 1hwoA1 VAL 29 H -0.01 0.29 0.08 -0.55 8.24 8.05 1hwoA1 VAL 29 HA -0.01 0.01 0.41 -0.75 4.13 3.79 1hwoA1 VAL 29 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1hwoA1 VAL 29 HG13 0.01 -0.04 0.00 -0.04 0.97 0.90 1hwoA1 VAL 29 HG23 -0.01 0.10 0.06 -0.04 0.95 1.06 1hwoA1 ALA 30 H -0.01 0.46 -0.48 -0.55 8.40 7.82 1hwoA1 ALA 30 HA 0.01 0.07 0.80 -0.75 4.34 4.46 1hwoA1 ALA 30 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1hwoA1 THR 31 H 0.00 0.21 -0.02 -0.55 8.28 7.92 1hwoA1 THR 31 HA 0.01 0.18 0.81 -0.75 4.39 4.64 1hwoA1 THR 31 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 1hwoA1 THR 31 HG23 0.00 -0.15 0.13 -0.04 1.22 1.16 1hwoA1 GLY 32 H 0.01 0.06 0.10 -0.55 8.43 8.05 1hwoA1 GLY 32 HA2 0.02 -0.05 0.42 -0.51 4.01 3.89 1hwoA1 GLY 32 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1hwoA1 THR 33 H 0.03 0.10 0.12 -0.55 8.28 7.98 1hwoA1 THR 33 HA 0.04 0.27 0.65 -0.75 4.39 4.59 1hwoA1 THR 33 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 1hwoA1 THR 33 HG23 0.02 0.01 0.09 -0.04 1.22 1.30 1hwoA1 TYR 34 H 0.15 0.14 -0.36 -0.55 8.29 7.66 1hwoA1 TYR 34 HA 0.00 0.08 0.68 -0.75 4.56 4.57 1hwoA1 TYR 34 HB2 0.00 -0.09 0.09 -0.04 3.06 3.02 1hwoA1 TYR 34 HB3 0.01 0.15 0.20 -0.04 2.98 3.30 1hwoA1 TYR 34 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 1hwoA1 TYR 34 HE2 0.23 -0.02 -0.05 -0.04 6.85 6.97 1hwoA1 GLU 35 H 0.16 0.36 0.16 -0.55 8.60 8.74 1hwoA1 GLU 35 HA -0.08 0.19 0.71 -0.75 4.29 4.35 1hwoA1 GLU 35 HB2 -0.01 0.07 -0.60 -0.04 2.09 1.50 1hwoA1 GLU 35 HB3 -0.00 -0.02 -0.32 -0.04 1.99 1.60 1hwoA1 GLU 35 HG2 0.04 0.00 -0.38 -0.04 2.34 1.97 1hwoA1 GLU 35 HG3 0.03 -0.11 -0.20 -0.04 2.34 2.02 1hwoA1 VAL 36 H -0.05 0.73 0.12 -0.55 8.24 8.48 1hwoA1 VAL 36 HA -0.03 0.09 0.91 -0.75 4.13 4.34 1hwoA1 VAL 36 HB -0.08 0.00 -0.11 -0.04 2.12 1.90 1hwoA1 VAL 36 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.64 1hwoA1 VAL 36 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 1hwoA1 ASN 37 H -0.11 0.08 0.17 -0.55 8.53 8.14 1hwoA1 ASN 37 HA -0.16 -0.01 0.36 -0.75 4.76 4.20 1hwoA1 ASN 37 HB2 -0.46 0.18 0.04 -0.04 2.88 2.60 1hwoA1 ASN 37 HB3 -0.52 -0.00 0.19 -0.04 2.79 2.42 1hwoA1 ASN 37 HD21 -0.32 0.25 -0.03 -0.04 7.03 6.89 1hwoA1 ASN 37 HD22 -0.41 0.10 -0.30 -0.04 7.74 7.09 1hwoA1 GLY 38 H -0.05 0.02 -0.70 -0.55 8.43 7.16 1hwoA1 GLY 38 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1hwoA1 GLY 38 HA3 -0.02 0.17 0.65 -0.51 4.01 4.29 1hwoA1 LEU 39 H -0.00 0.30 -0.45 -0.55 8.37 7.67 1hwoA1 LEU 39 HA 0.04 0.18 0.46 -0.75 4.35 4.27 1hwoA1 LEU 39 HB2 0.06 -0.01 0.01 -0.04 1.64 1.66 1hwoA1 LEU 39 HB3 0.07 0.01 -0.20 -0.04 1.64 1.49 1hwoA1 LEU 39 HG 0.15 0.01 -0.08 -0.04 1.64 1.68 1hwoA1 LEU 39 HD13 0.32 -0.04 -0.18 -0.04 0.93 0.99 1hwoA1 LEU 39 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1hwoA1 PRO 40 HA -0.02 0.04 0.43 -0.51 4.44 4.37 1hwoA1 PRO 40 HB2 0.00 0.04 -0.09 -0.04 2.28 2.19 1hwoA1 PRO 40 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1hwoA1 PRO 40 HG2 0.02 -0.04 0.11 -0.04 2.03 2.08 1hwoA1 PRO 40 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1hwoA1 PRO 40 HD2 0.03 0.17 0.19 -0.04 3.68 4.03 1hwoA1 PRO 40 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1hwoA1 VAL 41 H -0.08 0.43 0.18 -0.55 8.24 8.22 1hwoA1 VAL 41 HA -0.11 0.31 1.07 -0.75 4.13 4.65 1hwoA1 VAL 41 HB -0.54 0.07 0.15 -0.04 2.12 1.76 1hwoA1 VAL 41 HG13 -0.26 0.01 -0.32 -0.04 0.97 0.36 1hwoA1 VAL 41 HG23 -0.38 -0.05 -0.19 -0.04 0.95 0.29 1hwoA1 LEU 42 H -0.00 0.36 0.19 -0.55 8.37 8.38 1hwoA1 LEU 42 HA 0.01 0.09 0.46 -0.75 4.35 4.15 1hwoA1 LEU 42 HB2 0.03 -0.13 0.09 -0.04 1.64 1.59 1hwoA1 LEU 42 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 1hwoA1 LEU 42 HG 0.16 0.07 -0.06 -0.04 1.64 1.77 1hwoA1 LEU 42 HD13 0.39 -0.06 -0.25 -0.04 0.93 0.96 1hwoA1 LEU 42 HD23 0.08 0.03 -0.08 -0.04 0.89 0.88 1hwoA1 ARG 43 H -0.02 0.15 0.26 -0.55 8.46 8.29 1hwoA1 ARG 43 HA -0.06 0.04 0.43 -0.75 4.34 4.00 1hwoA1 ARG 43 HB2 -0.06 -0.01 0.04 -0.04 1.90 1.83 1hwoA1 ARG 43 HB3 -0.08 -0.01 0.20 -0.04 1.80 1.87 1hwoA1 ARG 43 HG2 -0.02 -0.09 0.12 -0.04 1.67 1.64 1hwoA1 ARG 43 HG3 -0.02 0.08 0.16 -0.04 1.67 1.85 1hwoA1 ARG 43 HD2 -0.05 -0.00 0.06 -0.04 3.22 3.19 1hwoA1 ARG 43 HD3 -0.03 -0.05 0.06 -0.04 3.22 3.16 1hwoA1 ARG 44 H -0.16 0.14 0.16 -0.55 8.46 8.05 1hwoA1 ARG 44 HA -0.15 0.26 0.86 -0.75 4.34 4.56 1hwoA1 ARG 44 HB2 -0.39 0.09 0.07 -0.04 1.90 1.63 1hwoA1 ARG 44 HB3 -0.58 0.04 -0.02 -0.04 1.80 1.20 1hwoA1 ARG 44 HG2 -0.19 -0.29 -0.44 -0.04 1.67 0.71 1hwoA1 ARG 44 HG3 -0.20 0.02 -0.01 -0.04 1.67 1.44 1hwoA1 ARG 44 HD2 -0.69 0.10 -0.03 -0.04 3.22 2.56 1hwoA1 ARG 44 HD3 -0.25 -0.06 -0.01 -0.04 3.22 2.86 1hwoA1 GLU 45 H -0.10 0.17 0.10 -0.55 8.60 8.21 1hwoA1 GLU 45 HA -0.10 0.09 0.26 -0.75 4.29 3.78 1hwoA1 GLU 45 HB2 -0.07 -0.04 0.14 -0.04 2.09 2.08 1hwoA1 GLU 45 HB3 -0.06 0.05 -0.07 -0.04 1.99 1.87 1hwoA1 GLU 45 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.26 1hwoA1 GLU 45 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 1hwoA1 SER 46 H -0.11 -0.01 -0.29 -0.55 8.46 7.51 1hwoA1 SER 46 HA -0.06 0.08 0.46 -0.75 4.49 4.22 1hwoA1 SER 46 HB2 -0.09 0.02 -0.01 -0.04 3.95 3.82 1hwoA1 SER 46 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 1hwoA1 GLU 47 H -0.12 0.04 -0.11 -0.55 8.60 7.86 1hwoA1 GLU 47 HA -0.06 0.11 0.63 -0.75 4.29 4.21 1hwoA1 GLU 47 HB2 -0.06 0.02 0.23 -0.04 2.09 2.23 1hwoA1 GLU 47 HB3 -0.08 -0.02 0.10 -0.04 1.99 1.94 1hwoA1 GLU 47 HG2 -0.17 -0.07 0.14 -0.04 2.34 2.20 1hwoA1 GLU 47 HG3 -0.11 -0.07 0.22 -0.04 2.34 2.34 1hwoA1 VAL 48 H -0.07 0.51 -0.45 -0.55 8.24 7.69 1hwoA1 VAL 48 HA -0.07 -0.01 0.44 -0.75 4.13 3.74 1hwoA1 VAL 48 HB -0.09 0.11 -0.26 -0.04 2.12 1.83 1hwoA1 VAL 48 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.52 1hwoA1 VAL 48 HG23 -0.13 0.00 -0.23 -0.04 0.95 0.55 1hwoA1 GLN 49 H -0.05 0.13 0.06 -0.55 8.47 8.06 1hwoA1 GLN 49 HA -0.04 0.23 0.80 -0.75 4.36 4.60 1hwoA1 GLN 49 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 1hwoA1 GLN 49 HB3 -0.01 -0.17 0.00 -0.04 2.02 1.81 1hwoA1 GLN 49 HG2 -0.00 -0.06 0.10 -0.04 2.40 2.40 1hwoA1 GLN 49 HG3 -0.02 0.10 0.07 -0.04 2.39 2.50 1hwoA1 GLN 49 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1hwoA1 GLN 49 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.63 1hwoA1 VAL 50 H -0.01 0.20 0.18 -0.55 8.24 8.06 1hwoA1 VAL 50 HA -0.08 0.09 0.41 -0.75 4.13 3.80 1hwoA1 VAL 50 HB 0.12 0.12 0.05 -0.04 2.12 2.36 1hwoA1 VAL 50 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 1hwoA1 VAL 50 HG23 0.04 0.01 0.06 -0.04 0.95 1.03 1hwoA1 LYS 51 H 0.05 0.03 -0.22 -0.55 8.42 7.72 1hwoA1 LYS 51 HA 0.24 0.14 0.36 -0.75 4.32 4.31 1hwoA1 LYS 51 HB2 0.06 0.01 0.08 -0.04 1.87 1.97 1hwoA1 LYS 51 HB3 0.04 -0.08 0.01 -0.04 1.79 1.73 1hwoA1 LYS 51 HG2 0.10 0.08 -0.17 -0.04 1.46 1.43 1hwoA1 LYS 51 HG3 0.06 0.01 0.02 -0.04 1.46 1.50 1hwoA1 LYS 51 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 1hwoA1 LYS 51 HD3 0.03 0.04 -0.08 -0.04 1.68 1.62 1hwoA1 LYS 51 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1hwoA1 LYS 51 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1hwoA1 ASN 52 H -0.01 0.25 -0.61 -0.55 8.53 7.61 1hwoA1 ASN 52 HA -0.01 0.24 0.74 -0.75 4.76 4.98 1hwoA1 ASN 52 HB2 -0.05 0.02 0.14 -0.04 2.88 2.95 1hwoA1 ASN 52 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 1hwoA1 ASN 52 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 1hwoA1 ASN 52 HD22 0.03 0.13 -0.26 -0.04 7.74 7.60 1hwoA1 ARG 53 H -0.23 0.36 -0.22 -0.55 8.46 7.83 1hwoA1 ARG 53 HA -0.37 0.05 0.42 -0.75 4.34 3.69 1hwoA1 ARG 53 HB2 -0.27 -0.11 0.22 -0.04 1.90 1.70 1hwoA1 ARG 53 HB3 -0.88 0.03 -0.02 -0.04 1.80 0.90 1hwoA1 ARG 53 HG2 -0.27 -0.03 -0.16 -0.04 1.67 1.17 1hwoA1 ARG 53 HG3 -0.78 -0.09 -0.09 -0.04 1.67 0.67 1hwoA1 ARG 53 HD2 -0.38 0.09 0.03 -0.04 3.22 2.93 1hwoA1 ARG 53 HD3 -0.24 0.08 -0.19 -0.04 3.22 2.83 1hwoA1 PHE 54 H -0.73 0.24 -0.11 -0.55 8.34 7.19 1hwoA1 PHE 54 HA -0.17 0.07 1.06 -0.75 4.62 4.81 1hwoA1 PHE 54 HB2 -0.69 0.06 -0.06 -0.04 3.15 2.42 1hwoA1 PHE 54 HB3 -0.17 0.04 -0.01 -0.04 3.06 2.88 1hwoA1 PHE 54 HD2 -0.14 0.08 -0.15 -0.04 7.28 7.03 1hwoA1 PHE 54 HE2 0.02 0.01 -0.20 -0.04 7.38 7.17 1hwoA1 PHE 54 HZ 0.02 -0.14 -0.18 -0.04 7.32 6.98 1hwoA1 VAL 55 H 0.11 0.60 0.34 -0.55 8.24 8.74 1hwoA1 VAL 55 HA 0.06 0.28 0.85 -0.75 4.13 4.57 1hwoA1 VAL 55 HB 0.06 -0.09 0.02 -0.04 2.12 2.06 1hwoA1 VAL 55 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 1hwoA1 VAL 55 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.71 1hwoA1 LEU 56 H 0.12 0.67 0.26 -0.55 8.37 8.87 1hwoA1 LEU 56 HA 0.14 0.07 0.99 -0.75 4.35 4.80 1hwoA1 LEU 56 HB2 0.14 0.03 0.04 -0.04 1.64 1.81 1hwoA1 LEU 56 HB3 0.19 -0.06 -0.09 -0.04 1.64 1.63 1hwoA1 LEU 56 HG 0.17 0.07 -0.20 -0.04 1.64 1.63 1hwoA1 LEU 56 HD13 0.11 0.02 -0.09 -0.04 0.93 0.93 1hwoA1 LEU 56 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.63 1hwoA1 VAL 57 H 0.20 0.41 0.13 -0.55 8.24 8.43 1hwoA1 VAL 57 HA 0.23 0.13 1.01 -0.75 4.13 4.74 1hwoA1 VAL 57 HB 0.19 -0.03 0.24 -0.04 2.12 2.48 1hwoA1 VAL 57 HG13 0.37 -0.01 -0.16 -0.04 0.97 1.13 1hwoA1 VAL 57 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.97 1hwoA1 ARG 58 H 0.22 0.67 0.31 -0.55 8.46 9.10 1hwoA1 ARG 58 HA 0.12 0.16 0.98 -0.75 4.34 4.86 1hwoA1 ARG 58 HB2 0.11 0.25 0.20 -0.04 1.90 2.42 1hwoA1 ARG 58 HB3 0.06 -0.11 -0.07 -0.04 1.80 1.65 1hwoA1 ARG 58 HG2 0.13 0.01 -0.18 -0.04 1.67 1.58 1hwoA1 ARG 58 HG3 0.13 0.03 -0.26 -0.04 1.67 1.53 1hwoA1 ARG 58 HD2 0.08 -0.01 -0.14 -0.04 3.22 3.11 1hwoA1 ARG 58 HD3 0.09 0.02 -0.15 -0.04 3.22 3.14 1hwoA1 LEU 59 H 0.07 0.72 0.25 -0.55 8.37 8.86 1hwoA1 LEU 59 HA -0.03 0.24 1.03 -0.75 4.35 4.84 1hwoA1 LEU 59 HB2 0.05 0.05 0.18 -0.04 1.64 1.88 1hwoA1 LEU 59 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1hwoA1 LEU 59 HG 0.12 -0.06 -0.39 -0.04 1.64 1.26 1hwoA1 LEU 59 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 1hwoA1 LEU 59 HD23 0.15 0.03 -0.04 -0.04 0.89 0.98 1hwoA1 THR 60 H -0.15 0.35 0.01 -0.55 8.28 7.95 1hwoA1 THR 60 HA -0.13 0.11 0.69 -0.75 4.39 4.31 1hwoA1 THR 60 HB -0.17 -0.17 0.14 -0.04 4.32 4.08 1hwoA1 THR 60 HG23 -0.13 0.12 -0.12 -0.04 1.22 1.05 1hwoA1 ASN 61 H -0.19 0.63 -0.04 -0.55 8.53 8.38 1hwoA1 ASN 61 HA -0.25 0.07 0.49 -0.75 4.76 4.32 1hwoA1 ASN 61 HB2 -0.14 -0.01 0.17 -0.04 2.88 2.85 1hwoA1 ASN 61 HB3 -0.18 0.39 0.15 -0.04 2.79 3.11 1hwoA1 ASN 61 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1hwoA1 ASN 61 HD22 -0.03 0.07 0.09 -0.04 7.74 7.84 1hwoA1 TYR 62 H -0.20 0.16 0.14 -0.55 8.29 7.83 1hwoA1 TYR 62 HA -0.10 0.06 0.35 -0.75 4.56 4.12 1hwoA1 TYR 62 HB2 -0.06 -0.05 0.14 -0.04 3.06 3.05 1hwoA1 TYR 62 HB3 -0.06 0.07 -0.02 -0.04 2.98 2.93 1hwoA1 TYR 62 HD2 -0.06 -0.03 -0.01 -0.04 7.15 7.01 1hwoA1 TYR 62 HE2 -0.04 0.04 -0.08 -0.04 6.85 6.73 1hwoA1 ASN 63 H 0.01 0.07 -0.19 -0.55 8.53 7.87 1hwoA1 ASN 63 HA -0.02 0.17 0.45 -0.75 4.76 4.61 1hwoA1 ASN 63 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 1hwoA1 ASN 63 HB3 -0.09 -0.04 0.05 -0.04 2.79 2.68 1hwoA1 ASN 63 HD21 0.02 0.04 0.04 -0.04 7.03 7.09 1hwoA1 ASN 63 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1hwoA1 GLY 64 H -0.08 0.49 -0.99 -0.55 8.43 7.30 1hwoA1 GLY 64 HA2 -0.12 0.03 0.23 -0.51 4.01 3.65 1hwoA1 GLY 64 HA3 -0.12 0.10 0.40 -0.51 4.01 3.88 1hwoA1 ASP 65 H -0.31 0.13 -0.99 -0.55 8.40 6.68 1hwoA1 ASP 65 HA -0.81 0.06 0.37 -0.75 4.63 3.50 1hwoA1 ASP 65 HB2 -0.60 -0.14 0.02 -0.04 2.71 1.95 1hwoA1 ASP 65 HB3 -1.56 0.06 -0.07 -0.04 2.70 1.09 1hwoA1 THR 66 H -0.38 0.18 0.29 -0.55 8.28 7.82 1hwoA1 THR 66 HA -0.14 0.16 1.20 -0.75 4.39 4.86 1hwoA1 THR 66 HB -0.10 -0.09 -0.05 -0.04 4.32 4.04 1hwoA1 THR 66 HG23 -0.03 0.01 0.07 -0.04 1.22 1.22 1hwoA1 VAL 67 H 0.04 0.53 0.37 -0.55 8.24 8.63 1hwoA1 VAL 67 HA 0.25 0.20 0.98 -0.75 4.13 4.80 1hwoA1 VAL 67 HB 0.14 -0.09 0.09 -0.04 2.12 2.22 1hwoA1 VAL 67 HG13 0.28 0.08 -0.09 -0.04 0.97 1.20 1hwoA1 VAL 67 HG23 0.36 0.02 -0.16 -0.04 0.95 1.12 1hwoA1 THR 68 H 0.09 0.39 0.30 -0.55 8.28 8.51 1hwoA1 THR 68 HA 0.16 0.35 1.30 -0.75 4.39 5.45 1hwoA1 THR 68 HB 0.19 0.10 -0.01 -0.04 4.32 4.56 1hwoA1 THR 68 HG23 0.10 -0.00 -0.09 -0.04 1.22 1.18 1hwoA1 SER 69 H 0.21 0.46 0.33 -0.55 8.46 8.92 1hwoA1 SER 69 HA 0.35 0.18 1.29 -0.75 4.49 5.55 1hwoA1 SER 69 HB2 0.15 -0.06 0.00 -0.04 3.95 4.00 1hwoA1 SER 69 HB3 0.16 0.06 0.03 -0.04 3.93 4.14 1hwoA1 ALA 70 H 0.32 0.30 0.16 -0.55 8.40 8.63 1hwoA1 ALA 70 HA 0.14 0.20 1.00 -0.75 4.34 4.92 1hwoA1 ALA 70 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1hwoA1 VAL 71 H 0.13 0.51 0.34 -0.55 8.24 8.67 1hwoA1 VAL 71 HA 0.17 0.16 1.05 -0.75 4.13 4.75 1hwoA1 VAL 71 HB 0.11 -0.05 -0.18 -0.04 2.12 1.96 1hwoA1 VAL 71 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 1hwoA1 VAL 71 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 1hwoA1 ASP 72 H 0.22 0.62 0.28 -0.55 8.40 8.97 1hwoA1 ASP 72 HA 0.26 0.24 0.80 -0.75 4.63 5.17 1hwoA1 ASP 72 HB2 0.29 0.04 0.10 -0.04 2.71 3.11 1hwoA1 ASP 72 HB3 0.15 -0.19 0.17 -0.04 2.70 2.78 1hwoA1 VAL 73 H -0.07 0.50 0.26 -0.55 8.24 8.38 1hwoA1 VAL 73 HA 0.01 0.02 0.34 -0.75 4.13 3.74 1hwoA1 VAL 73 HB -0.12 0.06 -0.02 -0.04 2.12 2.00 1hwoA1 VAL 73 HG13 -0.03 0.01 0.09 -0.04 0.97 0.99 1hwoA1 VAL 73 HG23 -0.10 0.09 -0.28 -0.04 0.95 0.61 1hwoA1 THR 74 H -0.05 -0.02 -0.65 -0.55 8.28 7.01 1hwoA1 THR 74 HA -0.02 0.31 0.70 -0.75 4.39 4.61 1hwoA1 THR 74 HB -0.07 0.06 -0.00 -0.04 4.32 4.26 1hwoA1 THR 74 HG23 -0.13 0.01 -0.22 -0.04 1.22 0.84 1hwoA1 ASN 75 H 0.09 0.18 -0.06 -0.55 8.53 8.20 1hwoA1 ASN 75 HA 0.39 0.12 0.30 -0.75 4.76 4.81 1hwoA1 ASN 75 HB2 -0.09 -0.04 0.15 -0.04 2.88 2.85 1hwoA1 ASN 75 HB3 -0.09 0.26 0.12 -0.04 2.79 3.04 1hwoA1 ASN 75 HD21 -0.27 -0.06 -0.08 -0.04 7.03 6.58 1hwoA1 ASN 75 HD22 -0.53 0.06 -0.07 -0.04 7.74 7.16 1hwoA1 LEU 76 H 0.14 0.33 0.22 -0.55 8.37 8.50 1hwoA1 LEU 76 HA 0.09 0.04 0.24 -0.75 4.35 3.96 1hwoA1 LEU 76 HB2 -0.01 0.13 -0.41 -0.04 1.64 1.31 1hwoA1 LEU 76 HB3 -0.06 -0.06 0.20 -0.04 1.64 1.68 1hwoA1 LEU 76 HG 0.07 0.02 -0.12 -0.04 1.64 1.56 1hwoA1 LEU 76 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 1hwoA1 LEU 76 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1hwoA1 TYR 77 H 0.32 0.01 -0.32 -0.55 8.29 7.75 1hwoA1 TYR 77 HA -0.01 0.16 0.57 -0.75 4.56 4.52 1hwoA1 TYR 77 HB2 0.10 -0.07 0.02 -0.04 3.06 3.06 1hwoA1 TYR 77 HB3 0.05 0.01 -0.14 -0.04 2.98 2.87 1hwoA1 TYR 77 HD2 0.03 0.13 -0.18 -0.04 7.15 7.09 1hwoA1 TYR 77 HE2 0.19 -0.01 -0.01 -0.04 6.85 6.98 1hwoA1 LEU 78 H -0.03 0.15 0.13 -0.55 8.37 8.08 1hwoA1 LEU 78 HA 0.15 0.16 0.56 -0.75 4.35 4.46 1hwoA1 LEU 78 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1hwoA1 LEU 78 HB3 0.16 -0.04 0.20 -0.04 1.64 1.92 1hwoA1 LEU 78 HG 0.14 0.13 -0.12 -0.04 1.64 1.76 1hwoA1 LEU 78 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1hwoA1 LEU 78 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 1hwoA1 VAL 79 H 0.22 0.40 0.41 -0.55 8.24 8.72 1hwoA1 VAL 79 HA 0.34 -0.11 0.38 -0.75 4.13 3.99 1hwoA1 VAL 79 HB 0.02 0.07 0.05 -0.04 2.12 2.21 1hwoA1 VAL 79 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 1hwoA1 VAL 79 HG23 0.32 0.00 -0.10 -0.04 0.95 1.13 1hwoA1 ALA 80 H 0.17 0.44 0.19 -0.55 8.40 8.66 1hwoA1 ALA 80 HA 0.00 0.10 0.49 -0.75 4.34 4.17 1hwoA1 ALA 80 HB3 -0.27 0.06 0.10 -0.04 1.41 1.25 1hwoA1 PHE 81 H 0.01 0.44 0.36 -0.55 8.34 8.60 1hwoA1 PHE 81 HA 0.08 0.07 0.88 -0.75 4.62 4.90 1hwoA1 PHE 81 HB2 -0.03 0.14 0.05 -0.04 3.15 3.26 1hwoA1 PHE 81 HB3 0.00 -0.05 -0.20 -0.04 3.06 2.76 1hwoA1 PHE 81 HD2 -0.12 -0.06 -0.11 -0.04 7.28 6.95 1hwoA1 PHE 81 HE2 -0.26 0.02 -0.12 -0.04 7.38 6.98 1hwoA1 PHE 81 HZ -0.72 0.21 0.05 -0.04 7.32 6.82 1hwoA1 SER 82 H -0.44 0.55 0.44 -0.55 8.46 8.47 1hwoA1 SER 82 HA -0.71 0.35 1.15 -0.75 4.49 4.53 1hwoA1 SER 82 HB2 -0.93 0.10 0.11 -0.04 3.95 3.19 1hwoA1 SER 82 HB3 -2.44 -0.10 0.01 -0.04 3.93 1.35 1hwoA1 ALA 83 H -0.36 0.51 0.22 -0.55 8.40 8.22 1hwoA1 ALA 83 HA -0.18 -0.03 0.60 -0.75 4.34 3.98 1hwoA1 ALA 83 HB3 -0.29 0.06 0.00 -0.04 1.41 1.14 1hwoA1 ASN 84 H -0.30 0.13 0.14 -0.55 8.53 7.95 1hwoA1 ASN 84 HA -0.19 -0.03 0.41 -0.75 4.76 4.20 1hwoA1 ASN 84 HB2 -0.30 0.03 0.16 -0.04 2.88 2.73 1hwoA1 ASN 84 HB3 -0.44 -0.03 0.10 -0.04 2.79 2.38 1hwoA1 ASN 84 HD21 -2.32 0.24 -0.09 -0.04 7.03 4.82 1hwoA1 ASN 84 HD22 -3.49 -0.08 -0.07 -0.04 7.74 4.07 1hwoA1 GLY 85 H -0.14 0.05 0.01 -0.55 8.43 7.80 1hwoA1 GLY 85 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.65 1hwoA1 GLY 85 HA3 -0.11 0.07 0.40 -0.51 4.01 3.85 1hwoA1 ASN 86 H -0.27 -0.02 -0.45 -0.55 8.53 7.25 1hwoA1 ASN 86 HA -0.30 0.06 1.03 -0.75 4.76 4.79 1hwoA1 ASN 86 HB2 -0.23 0.37 0.17 -0.04 2.88 3.15 1hwoA1 ASN 86 HB3 -0.32 0.01 0.04 -0.04 2.79 2.49 1hwoA1 ASN 86 HD21 -0.13 -0.14 0.05 -0.04 7.03 6.77 1hwoA1 ASN 86 HD22 -0.24 0.20 0.11 -0.04 7.74 7.77 1hwoA1 SER 87 H -0.75 0.60 0.33 -0.55 8.46 8.09 1hwoA1 SER 87 HA -0.65 0.21 1.06 -0.75 4.49 4.35 1hwoA1 SER 87 HB2 -0.26 -0.01 -0.03 -0.04 3.95 3.61 1hwoA1 SER 87 HB3 -0.23 -0.09 -0.17 -0.04 3.93 3.40 1hwoA1 TYR 88 H -0.56 0.39 0.34 -0.55 8.29 7.91 1hwoA1 TYR 88 HA -0.17 0.42 1.02 -0.75 4.56 5.07 1hwoA1 TYR 88 HB2 -0.22 -0.10 0.07 -0.04 3.06 2.77 1hwoA1 TYR 88 HB3 -0.11 -0.07 0.07 -0.04 2.98 2.84 1hwoA1 TYR 88 HD2 -0.71 0.02 -0.03 -0.04 7.15 6.39 1hwoA1 TYR 88 HE2 -0.37 -0.06 -0.09 -0.04 6.85 6.29 1hwoA1 PHE 89 H 0.08 0.28 0.21 -0.55 8.34 8.36 1hwoA1 PHE 89 HA -0.12 0.17 0.94 -0.75 4.62 4.85 1hwoA1 PHE 89 HB2 -0.02 0.03 -0.03 -0.04 3.15 3.09 1hwoA1 PHE 89 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.95 1hwoA1 PHE 89 HD2 -0.03 -0.02 -0.21 -0.04 7.28 6.98 1hwoA1 PHE 89 HE2 -0.08 -0.00 -0.20 -0.04 7.38 7.06 1hwoA1 PHE 89 HZ -0.01 0.19 -0.08 -0.04 7.32 7.37 1hwoA1 PHE 90 H -0.07 0.20 0.16 -0.55 8.34 8.09 1hwoA1 PHE 90 HA -0.15 0.09 0.33 -0.75 4.62 4.14 1hwoA1 PHE 90 HB2 0.07 -0.16 0.09 -0.04 3.15 3.11 1hwoA1 PHE 90 HB3 0.01 -0.07 0.10 -0.04 3.06 3.07 1hwoA1 PHE 90 HD2 0.04 0.21 0.11 -0.04 7.28 7.59 1hwoA1 PHE 90 HE2 0.08 0.25 0.02 -0.04 7.38 7.69 1hwoA1 PHE 90 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 1hwoA1 LYS 91 H 0.12 -0.01 -0.33 -0.55 8.42 7.65 1hwoA1 LYS 91 HA 0.07 0.25 0.12 -0.75 4.32 4.00 1hwoA1 LYS 91 HB2 0.11 -0.19 -0.22 -0.04 1.87 1.53 1hwoA1 LYS 91 HB3 0.10 -0.03 -0.17 -0.04 1.79 1.64 1hwoA1 LYS 91 HG2 0.07 0.04 -0.05 -0.04 1.46 1.48 1hwoA1 LYS 91 HG3 0.07 0.14 -0.03 -0.04 1.46 1.60 1hwoA1 LYS 91 HD2 0.14 0.07 -0.54 -0.04 1.69 1.32 1hwoA1 LYS 91 HD3 0.09 -0.05 -0.08 -0.04 1.68 1.61 1hwoA1 LYS 91 HE2 0.07 -0.03 0.01 -0.04 2.99 3.01 1hwoA1 LYS 91 HE3 0.08 0.05 0.05 -0.04 2.99 3.13 1hwoA1 ASP 92 H 0.17 -0.19 -0.61 -0.55 8.40 7.22 1hwoA1 ASP 92 HA 0.08 0.13 0.43 -0.75 4.63 4.51 1hwoA1 ASP 92 HB2 0.14 -0.19 0.10 -0.04 2.71 2.71 1hwoA1 ASP 92 HB3 0.08 0.06 -0.00 -0.04 2.70 2.79 1hwoA1 ALA 93 H 0.19 -0.09 -0.05 -0.55 8.40 7.90 1hwoA1 ALA 93 HA 0.12 -0.12 0.36 -0.75 4.34 3.95 1hwoA1 ALA 93 HB3 0.01 0.08 -0.17 -0.04 1.41 1.30 1hwoA1 THR 94 H 0.04 0.02 0.10 -0.55 8.28 7.89 1hwoA1 THR 94 HA 0.00 0.30 0.69 -0.75 4.39 4.63 1hwoA1 THR 94 HB 0.03 0.08 0.11 -0.04 4.32 4.50 1hwoA1 THR 94 HG23 0.08 0.03 -0.02 -0.04 1.22 1.26 1hwoA1 GLU 95 H -0.02 0.23 0.14 -0.55 8.60 8.41 1hwoA1 GLU 95 HA -0.08 0.13 0.32 -0.75 4.29 3.91 1hwoA1 GLU 95 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1hwoA1 GLU 95 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.98 1hwoA1 GLU 95 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1hwoA1 GLU 95 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1hwoA1 LEU 96 H 0.03 -0.04 -0.50 -0.55 8.37 7.31 1hwoA1 LEU 96 HA 0.07 0.17 0.35 -0.75 4.35 4.18 1hwoA1 LEU 96 HB2 0.07 -0.02 0.03 -0.04 1.64 1.67 1hwoA1 LEU 96 HB3 0.18 -0.07 -0.03 -0.04 1.64 1.69 1hwoA1 LEU 96 HG 0.19 0.07 -0.07 -0.04 1.64 1.79 1hwoA1 LEU 96 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 1hwoA1 LEU 96 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 1hwoA1 GLN 97 H 0.03 0.09 -0.16 -0.55 8.47 7.88 1hwoA1 GLN 97 HA -0.16 0.18 0.50 -0.75 4.36 4.13 1hwoA1 GLN 97 HB2 -0.08 0.06 -0.06 -0.04 2.15 2.02 1hwoA1 GLN 97 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.76 1hwoA1 GLN 97 HG2 -0.05 0.19 0.17 -0.04 2.40 2.67 1hwoA1 GLN 97 HG3 -0.12 0.10 -0.08 -0.04 2.39 2.25 1hwoA1 GLN 97 HE21 0.24 0.01 0.00 -0.04 6.97 7.18 1hwoA1 GLN 97 HE22 0.31 0.05 -0.03 -0.04 7.69 7.98 1hwoA1 LYS 98 H -0.24 0.47 -0.12 -0.55 8.42 7.98 1hwoA1 LYS 98 HA -0.99 0.11 0.38 -0.75 4.32 3.06 1hwoA1 LYS 98 HB2 -0.26 -0.03 -0.09 -0.04 1.87 1.46 1hwoA1 LYS 98 HB3 -0.29 0.03 -0.08 -0.04 1.79 1.40 1hwoA1 LYS 98 HG2 -0.73 0.04 -0.09 -0.04 1.46 0.64 1hwoA1 LYS 98 HG3 -0.84 -0.13 -0.17 -0.04 1.46 0.27 1hwoA1 LYS 98 HD2 -0.18 0.09 -0.23 -0.04 1.69 1.33 1hwoA1 LYS 98 HD3 -0.17 -0.09 -0.37 -0.04 1.68 1.01 1hwoA1 LYS 98 HE2 -0.12 0.02 -0.07 -0.04 2.99 2.78 1hwoA1 LYS 98 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 1hwoA1 SER 99 H -0.08 0.24 -0.63 -0.55 8.46 7.44 1hwoA1 SER 99 HA -0.04 0.19 0.82 -0.75 4.49 4.70 1hwoA1 SER 99 HB2 -0.02 0.16 0.13 -0.04 3.95 4.19 1hwoA1 SER 99 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.99 1hwoA1 ASN 100 H -0.01 -0.05 -0.31 -0.55 8.53 7.62 1hwoA1 ASN 100 HA 0.02 0.09 0.36 -0.75 4.76 4.47 1hwoA1 ASN 100 HB2 0.16 0.29 -0.17 -0.04 2.88 3.12 1hwoA1 ASN 100 HB3 0.35 -0.06 0.06 -0.04 2.79 3.09 1hwoA1 ASN 100 HD21 0.09 -0.12 0.03 -0.04 7.03 6.98 1hwoA1 ASN 100 HD22 0.14 0.02 -0.01 -0.04 7.74 7.85 1hwoA1 LEU 101 H 0.02 0.07 -0.03 -0.55 8.37 7.89 1hwoA1 LEU 101 HA -0.17 0.18 0.95 -0.75 4.35 4.56 1hwoA1 LEU 101 HB2 0.12 0.32 0.13 -0.04 1.64 2.17 1hwoA1 LEU 101 HB3 -0.33 -0.06 -0.10 -0.04 1.64 1.12 1hwoA1 LEU 101 HG -0.45 -0.03 -0.17 -0.04 1.64 0.95 1hwoA1 LEU 101 HD13 -0.47 -0.04 -0.11 -0.04 0.93 0.27 1hwoA1 LEU 101 HD23 -0.16 0.06 -0.05 -0.04 0.89 0.69 1hwoA1 PHE 102 H -0.34 0.20 0.03 -0.55 8.34 7.68 1hwoA1 PHE 102 HA -0.01 0.04 0.21 -0.75 4.62 4.10 1hwoA1 PHE 102 HB2 -0.05 0.19 -0.06 -0.04 3.15 3.18 1hwoA1 PHE 102 HB3 -0.08 -0.06 0.01 -0.04 3.06 2.89 1hwoA1 PHE 102 HD2 -0.11 0.06 -0.17 -0.04 7.28 7.02 1hwoA1 PHE 102 HE2 -0.03 -0.03 -0.22 -0.04 7.38 7.06 1hwoA1 PHE 102 HZ 0.05 -0.04 -0.21 -0.04 7.32 7.07 1hwoA1 LEU 103 H 0.02 0.11 -0.28 -0.55 8.37 7.67 1hwoA1 LEU 103 HA 0.03 0.10 0.35 -0.75 4.35 4.07 1hwoA1 LEU 103 HB2 -0.01 0.00 0.01 -0.04 1.64 1.60 1hwoA1 LEU 103 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.51 1hwoA1 LEU 103 HG 0.00 -0.03 -0.37 -0.04 1.64 1.20 1hwoA1 LEU 103 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.57 1hwoA1 LEU 103 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.65 1hwoA1 GLY 104 H -0.00 0.24 0.17 -0.55 8.43 8.30 1hwoA1 GLY 104 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.76 1hwoA1 GLY 104 HA3 -0.01 0.16 0.77 -0.51 4.01 4.42 1hwoA1 THR 105 H -0.02 0.36 -0.01 -0.55 8.28 8.06 1hwoA1 THR 105 HA -0.09 0.19 0.68 -0.75 4.39 4.41 1hwoA1 THR 105 HB -0.21 -0.02 -0.64 -0.04 4.32 3.40 1hwoA1 THR 105 HG23 -0.10 -0.03 -0.22 -0.04 1.22 0.83 1hwoA1 THR 106 H -0.20 0.46 0.20 -0.55 8.28 8.20 1hwoA1 THR 106 HA -0.16 0.02 0.51 -0.75 4.39 4.00 1hwoA1 THR 106 HB -0.29 -0.02 0.08 -0.04 4.32 4.05 1hwoA1 THR 106 HG23 -0.03 -0.00 0.09 -0.04 1.22 1.24 1hwoA1 GLN 107 H -0.17 0.13 0.17 -0.55 8.47 8.05 1hwoA1 GLN 107 HA -0.21 0.21 0.68 -0.75 4.36 4.29 1hwoA1 GLN 107 HB2 -0.07 0.01 0.18 -0.04 2.15 2.23 1hwoA1 GLN 107 HB3 -0.05 -0.05 0.25 -0.04 2.02 2.13 1hwoA1 GLN 107 HG2 -0.07 -0.02 0.03 -0.04 2.40 2.29 1hwoA1 GLN 107 HG3 0.32 -0.02 -0.08 -0.04 2.39 2.57 1hwoA1 GLN 107 HE21 0.16 0.08 -0.11 -0.04 6.97 7.06 1hwoA1 GLN 107 HE22 0.60 -0.08 -0.07 -0.04 7.69 8.10 1hwoA1 HIS 108 H -1.11 0.53 0.00 -0.55 8.41 7.29 1hwoA1 HIS 108 HA -0.02 0.08 0.87 -0.75 4.63 4.80 1hwoA1 HIS 108 HB2 -0.04 0.05 0.00 -0.04 3.26 3.24 1hwoA1 HIS 108 HB3 -0.06 -0.05 0.04 -0.04 3.20 3.09 1hwoA1 HIS 108 HD2 -0.13 -0.07 0.00 -0.04 6.97 6.72 1hwoA1 HIS 108 HE1 -1.49 -0.06 0.03 -0.04 7.75 6.18 1hwoA1 THR 109 H 0.08 0.13 0.16 -0.55 8.28 8.11 1hwoA1 THR 109 HA 0.14 -0.21 0.69 -0.75 4.39 4.25 1hwoA1 THR 109 HB 0.08 0.15 -0.09 -0.04 4.32 4.42 1hwoA1 THR 109 HG23 0.10 -0.02 -0.06 -0.04 1.22 1.20 1hwoA1 LEU 110 H -0.02 0.37 0.14 -0.55 8.37 8.31 1hwoA1 LEU 110 HA -0.01 0.16 0.40 -0.75 4.35 4.15 1hwoA1 LEU 110 HB2 -0.63 -0.25 0.14 -0.04 1.64 0.86 1hwoA1 LEU 110 HB3 -0.48 0.03 0.13 -0.04 1.64 1.27 1hwoA1 LEU 110 HG -0.06 -0.02 -0.00 -0.04 1.64 1.51 1hwoA1 LEU 110 HD13 -0.55 -0.03 -0.28 -0.04 0.93 0.03 1hwoA1 LEU 110 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1hwoA1 SER 111 H -0.52 0.08 0.10 -0.55 8.46 7.57 1hwoA1 SER 111 HA 0.05 0.19 0.60 -0.75 4.49 4.58 1hwoA1 SER 111 HB2 0.13 0.00 0.18 -0.04 3.95 4.22 1hwoA1 SER 111 HB3 0.11 0.12 -0.23 -0.04 3.93 3.89 1hwoA1 PHE 112 H -0.30 0.11 0.11 -0.55 8.34 7.71 1hwoA1 PHE 112 HA 0.11 0.09 0.58 -0.75 4.62 4.64 1hwoA1 PHE 112 HB2 0.10 0.05 -0.07 -0.04 3.15 3.19 1hwoA1 PHE 112 HB3 0.08 0.21 0.04 -0.04 3.06 3.35 1hwoA1 PHE 112 HD2 0.15 0.13 -0.28 -0.04 7.28 7.23 1hwoA1 PHE 112 HE2 0.08 0.07 -0.08 -0.04 7.38 7.41 1hwoA1 PHE 112 HZ 0.02 0.11 -0.12 -0.04 7.32 7.29 1hwoA1 THR 113 H 0.18 0.18 0.14 -0.55 8.28 8.23 1hwoA1 THR 113 HA 0.11 -0.03 0.47 -0.75 4.39 4.19 1hwoA1 THR 113 HB 0.04 0.04 0.14 -0.04 4.32 4.50 1hwoA1 THR 113 HG23 0.08 0.04 0.10 -0.04 1.22 1.40 1hwoA1 GLY 114 H -0.65 0.13 0.18 -0.55 8.43 7.54 1hwoA1 GLY 114 HA2 -0.81 0.19 0.46 -0.51 4.01 3.34 1hwoA1 GLY 114 HA3 -1.03 0.09 0.37 -0.51 4.01 2.93 1hwoA1 ASN 115 H -0.13 -0.05 -0.54 -0.55 8.53 7.27 1hwoA1 ASN 115 HA -0.11 0.11 0.43 -0.75 4.76 4.43 1hwoA1 ASN 115 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 1hwoA1 ASN 115 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 1hwoA1 ASN 115 HD21 0.09 0.07 0.01 -0.04 7.03 7.15 1hwoA1 ASN 115 HD22 0.05 0.04 0.03 -0.04 7.74 7.81 1hwoA1 TYR 116 H -0.04 0.21 0.22 -0.55 8.29 8.13 1hwoA1 TYR 116 HA -0.04 0.11 0.38 -0.75 4.56 4.26 1hwoA1 TYR 116 HB2 -0.02 -0.02 0.21 -0.04 3.06 3.19 1hwoA1 TYR 116 HB3 -0.02 0.02 0.00 -0.04 2.98 2.94 1hwoA1 TYR 116 HD2 -0.04 -0.03 0.10 -0.04 7.15 7.14 1hwoA1 TYR 116 HE2 -0.06 0.07 0.06 -0.04 6.85 6.87 1hwoA1 ASP 117 H 0.12 0.09 -0.16 -0.55 8.40 7.91 1hwoA1 ASP 117 HA 0.05 0.07 0.38 -0.75 4.63 4.38 1hwoA1 ASP 117 HB2 0.05 -0.02 -0.00 -0.04 2.71 2.70 1hwoA1 ASP 117 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 1hwoA1 ASN 118 H 0.05 0.10 -0.38 -0.55 8.53 7.75 1hwoA1 ASN 118 HA 0.05 0.07 0.40 -0.75 4.76 4.52 1hwoA1 ASN 118 HB2 0.05 0.10 0.08 -0.04 2.88 3.08 1hwoA1 ASN 118 HB3 0.16 0.08 -0.06 -0.04 2.79 2.92 1hwoA1 ASN 118 HD21 0.09 0.04 0.04 -0.04 7.03 7.16 1hwoA1 ASN 118 HD22 0.13 0.09 0.08 -0.04 7.74 8.00 1hwoA1 LEU 119 H 0.04 0.50 -0.12 -0.55 8.37 8.25 1hwoA1 LEU 119 HA -0.10 0.03 0.36 -0.75 4.35 3.89 1hwoA1 LEU 119 HB2 0.05 0.06 0.11 -0.04 1.64 1.81 1hwoA1 LEU 119 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1hwoA1 LEU 119 HG 0.05 0.11 -0.13 -0.04 1.64 1.63 1hwoA1 LEU 119 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1hwoA1 LEU 119 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 1hwoA1 GLU 120 H 0.03 0.53 -0.06 -0.55 8.60 8.56 1hwoA1 GLU 120 HA -0.02 -0.03 0.36 -0.75 4.29 3.84 1hwoA1 GLU 120 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1hwoA1 GLU 120 HB3 -0.01 0.16 0.16 -0.04 1.99 2.26 1hwoA1 GLU 120 HG2 0.02 -0.09 0.07 -0.04 2.34 2.30 1hwoA1 GLU 120 HG3 0.07 0.28 0.12 -0.04 2.34 2.77 1hwoA1 THR 121 H -0.02 0.45 -0.26 -0.55 8.28 7.90 1hwoA1 THR 121 HA -0.02 0.03 0.40 -0.75 4.39 4.04 1hwoA1 THR 121 HB 0.00 0.16 0.17 -0.04 4.32 4.61 1hwoA1 THR 121 HG23 -0.01 0.09 -0.09 -0.04 1.22 1.16 1hwoA1 ALA 122 H -0.14 0.38 -0.36 -0.55 8.40 7.74 1hwoA1 ALA 122 HA -0.15 0.13 0.69 -0.75 4.34 4.25 1hwoA1 ALA 122 HB3 -0.59 -0.01 0.11 -0.04 1.41 0.89 1hwoA1 ALA 123 H -0.12 0.51 -0.00 -0.55 8.40 8.24 1hwoA1 ALA 123 HA -0.09 0.02 0.63 -0.75 4.34 4.14 1hwoA1 ALA 123 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.30 1hwoA1 GLY 124 H -0.06 0.22 -0.52 -0.55 8.43 7.52 1hwoA1 GLY 124 HA2 -0.03 0.04 0.26 -0.51 4.01 3.78 1hwoA1 GLY 124 HA3 -0.03 0.04 0.37 -0.51 4.01 3.88 1hwoA1 THR 125 H -0.04 0.10 -0.51 -0.55 8.28 7.29 1hwoA1 THR 125 HA -0.02 0.18 0.75 -0.75 4.39 4.55 1hwoA1 THR 125 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 1hwoA1 THR 125 HG23 -0.02 0.10 -0.25 -0.04 1.22 1.01 1hwoA1 ARG 126 H -0.02 0.21 0.08 -0.55 8.46 8.18 1hwoA1 ARG 126 HA -0.02 0.20 0.89 -0.75 4.34 4.65 1hwoA1 ARG 126 HB2 -0.02 0.01 -0.04 -0.04 1.90 1.82 1hwoA1 ARG 126 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 1hwoA1 ARG 126 HG2 -0.01 0.15 -0.44 -0.04 1.67 1.33 1hwoA1 ARG 126 HG3 -0.01 0.05 -0.19 -0.04 1.67 1.48 1hwoA1 ARG 126 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.14 1hwoA1 ARG 126 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1hwoA1 ARG 127 H -0.04 0.19 0.11 -0.55 8.46 8.17 1hwoA1 ARG 127 HA -0.04 0.10 0.36 -0.75 4.34 4.01 1hwoA1 ARG 127 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.82 1hwoA1 ARG 127 HB3 -0.10 0.07 -0.01 -0.04 1.80 1.71 1hwoA1 ARG 127 HG2 -0.03 0.07 0.04 -0.04 1.67 1.71 1hwoA1 ARG 127 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 1hwoA1 ARG 127 HD2 -0.38 0.03 -0.00 -0.04 3.22 2.83 1hwoA1 ARG 127 HD3 -0.50 0.02 0.02 -0.04 3.22 2.73 1hwoA1 GLU 128 H -0.04 0.03 -0.35 -0.55 8.60 7.70 1hwoA1 GLU 128 HA -0.03 0.21 0.31 -0.75 4.29 4.03 1hwoA1 GLU 128 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1hwoA1 GLU 128 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1hwoA1 GLU 128 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.05 1hwoA1 GLU 128 HG3 0.01 0.05 -0.09 -0.04 2.34 2.27 1hwoA1 SER 129 H -0.04 0.21 -0.76 -0.55 8.46 7.33 1hwoA1 SER 129 HA -0.03 0.14 0.66 -0.75 4.49 4.50 1hwoA1 SER 129 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1hwoA1 SER 129 HB3 -0.02 0.06 -0.09 -0.04 3.93 3.84 1hwoA1 ILE 130 H -0.05 0.29 0.03 -0.55 8.25 7.97 1hwoA1 ILE 130 HA -0.05 0.15 0.73 -0.75 4.18 4.25 1hwoA1 ILE 130 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 1hwoA1 ILE 130 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.24 1hwoA1 ILE 130 HG13 -0.04 0.21 -0.19 -0.04 1.21 1.15 1hwoA1 ILE 130 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.79 1hwoA1 ILE 130 HD13 -0.02 -0.03 -0.26 -0.04 0.88 0.53 1hwoA1 GLU 131 H -0.08 0.26 -0.29 -0.55 8.60 7.95 1hwoA1 GLU 131 HA -0.21 0.12 0.36 -0.75 4.29 3.80 1hwoA1 GLU 131 HB2 -0.12 -0.05 -0.14 -0.04 2.09 1.73 1hwoA1 GLU 131 HB3 -0.10 -0.05 -0.18 -0.04 1.99 1.62 1hwoA1 GLU 131 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.19 1hwoA1 GLU 131 HG3 -0.06 0.13 0.03 -0.04 2.34 2.41 1hwoA1 LEU 132 H -0.60 0.58 0.41 -0.55 8.37 8.21 1hwoA1 LEU 132 HA -0.19 0.13 0.89 -0.75 4.35 4.43 1hwoA1 LEU 132 HB2 -0.31 -0.00 -0.03 -0.04 1.64 1.25 1hwoA1 LEU 132 HB3 -0.18 0.07 0.09 -0.04 1.64 1.59 1hwoA1 LEU 132 HG -0.70 0.03 0.11 -0.04 1.64 1.05 1hwoA1 LEU 132 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.59 1hwoA1 LEU 132 HD23 -0.15 0.12 -0.05 -0.04 0.89 0.77 1hwoA1 GLY 133 H -0.11 0.27 0.14 -0.55 8.43 8.18 1hwoA1 GLY 133 HA2 0.03 0.11 0.28 -0.51 4.01 3.92 1hwoA1 GLY 133 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 1hwoA1 PRO 134 HA -0.01 0.12 0.48 -0.51 4.44 4.52 1hwoA1 PRO 134 HB2 0.12 0.04 0.01 -0.04 2.28 2.42 1hwoA1 PRO 134 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 1hwoA1 PRO 134 HG2 0.06 -0.11 -0.03 -0.04 2.03 1.91 1hwoA1 PRO 134 HG3 0.05 0.14 -0.07 -0.04 2.03 2.12 1hwoA1 PRO 134 HD2 0.04 0.13 -0.13 -0.04 3.68 3.68 1hwoA1 PRO 134 HD3 0.05 0.19 -0.13 -0.04 3.65 3.71 1hwoA1 ASN 135 H 0.06 0.23 -0.05 -0.55 8.53 8.22 1hwoA1 ASN 135 HA 0.16 0.04 0.42 -0.75 4.76 4.62 1hwoA1 ASN 135 HB2 0.04 0.05 0.04 -0.04 2.88 2.96 1hwoA1 ASN 135 HB3 0.05 0.00 -0.05 -0.04 2.79 2.74 1hwoA1 ASN 135 HD21 0.03 0.06 0.03 -0.04 7.03 7.11 1hwoA1 ASN 135 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1hwoA1 PRO 136 HA -0.02 0.05 0.30 -0.51 4.44 4.26 1hwoA1 PRO 136 HB2 -0.08 -0.10 -0.06 -0.04 2.28 2.00 1hwoA1 PRO 136 HB3 -0.07 0.34 -0.00 -0.04 2.02 2.24 1hwoA1 PRO 136 HG2 -0.10 0.07 -0.68 -0.04 2.03 1.28 1hwoA1 PRO 136 HG3 -0.05 0.07 -0.20 -0.04 2.03 1.81 1hwoA1 PRO 136 HD2 -0.02 -0.11 -0.66 -0.04 3.68 2.86 1hwoA1 PRO 136 HD3 0.00 0.09 -0.08 -0.04 3.65 3.63 1hwoA1 LEU 137 H -0.03 0.35 -0.69 -0.55 8.37 7.45 1hwoA1 LEU 137 HA -0.02 0.05 0.45 -0.75 4.35 4.07 1hwoA1 LEU 137 HB2 -0.02 0.45 0.28 -0.04 1.64 2.31 1hwoA1 LEU 137 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.59 1hwoA1 LEU 137 HG 0.03 0.03 0.02 -0.04 1.64 1.68 1hwoA1 LEU 137 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 1hwoA1 LEU 137 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1hwoA1 ASP 138 H -0.08 0.49 -0.01 -0.55 8.40 8.26 1hwoA1 ASP 138 HA -0.14 -0.06 0.45 -0.75 4.63 4.12 1hwoA1 ASP 138 HB2 -0.27 0.01 0.18 -0.04 2.71 2.59 1hwoA1 ASP 138 HB3 0.05 0.20 0.25 -0.04 2.70 3.17 1hwoA1 GLY 139 H 0.00 0.58 -0.13 -0.55 8.43 8.33 1hwoA1 GLY 139 HA2 0.03 -0.02 0.37 -0.51 4.01 3.89 1hwoA1 GLY 139 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1hwoA1 ALA 140 H -0.01 0.34 -0.56 -0.55 8.40 7.62 1hwoA1 ALA 140 HA -0.01 -0.09 0.47 -0.75 4.34 3.96 1hwoA1 ALA 140 HB3 -0.02 0.10 0.15 -0.04 1.41 1.60 1hwoA1 ILE 141 H -0.01 0.61 0.08 -0.55 8.25 8.38 1hwoA1 ILE 141 HA 0.04 0.04 0.31 -0.75 4.18 3.81 1hwoA1 ILE 141 HB -0.05 -0.04 0.09 -0.04 1.89 1.85 1hwoA1 ILE 141 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.44 1hwoA1 ILE 141 HG13 -0.02 0.09 0.13 -0.04 1.21 1.38 1hwoA1 ILE 141 HG23 0.00 0.03 0.02 -0.04 0.93 0.94 1hwoA1 ILE 141 HD13 -0.09 -0.04 -0.20 -0.04 0.88 0.50 1hwoA1 THR 142 H 0.02 0.61 -0.16 -0.55 8.28 8.20 1hwoA1 THR 142 HA 0.05 0.03 0.36 -0.75 4.39 4.07 1hwoA1 THR 142 HB 0.08 0.04 0.13 -0.04 4.32 4.53 1hwoA1 THR 142 HG23 0.26 -0.02 -0.11 -0.04 1.22 1.32 1hwoA1 SER 143 H 0.08 0.63 -0.13 -0.55 8.46 8.49 1hwoA1 SER 143 HA 0.14 -0.08 0.42 -0.75 4.49 4.22 1hwoA1 SER 143 HB2 0.04 0.49 0.29 -0.04 3.95 4.73 1hwoA1 SER 143 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 1hwoA1 LEU 144 H 0.07 0.63 -0.27 -0.55 8.37 8.25 1hwoA1 LEU 144 HA 0.06 -0.13 0.31 -0.75 4.35 3.83 1hwoA1 LEU 144 HB2 0.13 0.13 -0.05 -0.04 1.64 1.82 1hwoA1 LEU 144 HB3 0.24 0.02 -0.09 -0.04 1.64 1.77 1hwoA1 LEU 144 HG -0.03 0.45 -0.07 -0.04 1.64 1.95 1hwoA1 LEU 144 HD13 -0.27 -0.01 -0.22 -0.04 0.93 0.38 1hwoA1 LEU 144 HD23 -0.19 -0.09 -0.16 -0.04 0.89 0.41 1hwoA1 TRP 145 H 0.25 0.32 -0.45 -0.55 7.97 7.55 1hwoA1 TRP 145 HA -0.07 0.08 0.48 -0.75 4.62 4.36 1hwoA1 TRP 145 HB2 -0.13 0.00 -0.03 -0.04 3.23 3.03 1hwoA1 TRP 145 HB3 -0.24 0.07 0.21 -0.04 3.23 3.23 1hwoA1 TRP 145 HD1 -2.23 -0.02 -0.21 -0.04 7.22 4.72 1hwoA1 TRP 145 HE1 -0.51 -0.02 -0.07 -0.04 10.20 9.56 1hwoA1 TRP 145 HE3 -0.10 0.06 -0.14 -0.04 7.59 7.37 1hwoA1 TRP 145 HZ2 -0.09 0.00 -0.01 -0.04 7.44 7.30 1hwoA1 TRP 145 HZ3 -0.07 0.14 0.12 -0.04 7.13 7.27 1hwoA1 TRP 145 HH2 -0.06 -0.02 0.05 -0.04 7.19 7.11 1hwoA1 TYR 146 H 0.28 0.49 0.07 -0.55 8.29 8.59 1hwoA1 TYR 146 HA -0.01 0.19 0.72 -0.75 4.56 4.71 1hwoA1 TYR 146 HB2 0.14 -0.07 0.17 -0.04 3.06 3.25 1hwoA1 TYR 146 HB3 0.09 0.00 -0.00 -0.04 2.98 3.03 1hwoA1 TYR 146 HD2 0.16 0.03 -0.01 -0.04 7.15 7.28 1hwoA1 TYR 146 HE2 0.18 -0.03 -0.02 -0.04 6.85 6.94 1hwoA1 ASP 147 H 0.21 0.09 0.16 -0.55 8.40 8.31 1hwoA1 ASP 147 HA 0.07 0.04 0.31 -0.75 4.63 4.29 1hwoA1 ASP 147 HB2 0.07 0.12 0.13 -0.04 2.71 2.99 1hwoA1 ASP 147 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1hwoA1 GLY 148 H 0.03 0.10 -1.22 -0.55 8.43 6.80 1hwoA1 GLY 148 HA2 -0.02 0.10 0.17 -0.51 4.01 3.75 1hwoA1 GLY 148 HA3 -0.03 0.10 0.62 -0.51 4.01 4.20 1hwoA1 GLY 149 H -0.00 0.08 -0.47 -0.55 8.43 7.49 1hwoA1 GLY 149 HA2 -0.02 -0.16 0.18 -0.51 4.01 3.50 1hwoA1 GLY 149 HA3 0.02 0.22 0.64 -0.51 4.01 4.38 1hwoA1 VAL 150 H -0.01 -0.01 -0.07 -0.55 8.24 7.60 1hwoA1 VAL 150 HA 0.08 0.30 0.64 -0.75 4.13 4.40 1hwoA1 VAL 150 HB 0.01 0.08 -0.00 -0.04 2.12 2.17 1hwoA1 VAL 150 HG13 -0.02 -0.05 -0.14 -0.04 0.97 0.72 1hwoA1 VAL 150 HG23 -0.01 -0.05 0.08 -0.04 0.95 0.93 1hwoA1 ALA 151 H -0.06 0.22 0.06 -0.55 8.40 8.08 1hwoA1 ALA 151 HA 0.06 0.14 0.41 -0.75 4.34 4.19 1hwoA1 ALA 151 HB3 -0.36 0.04 -0.00 -0.04 1.41 1.05 1hwoA1 ARG 152 H -0.06 0.16 -0.03 -0.55 8.46 7.98 1hwoA1 ARG 152 HA -0.03 0.07 0.30 -0.75 4.34 3.92 1hwoA1 ARG 152 HB2 -0.04 0.07 0.13 -0.04 1.90 2.02 1hwoA1 ARG 152 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 1hwoA1 ARG 152 HG2 -0.03 -0.03 -0.04 -0.04 1.67 1.52 1hwoA1 ARG 152 HG3 -0.03 0.09 -0.02 -0.04 1.67 1.68 1hwoA1 ARG 152 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.11 1hwoA1 ARG 152 HD3 -0.03 -0.02 -0.24 -0.04 3.22 2.89 1hwoA1 SER 153 H -0.03 0.09 -0.22 -0.55 8.46 7.75 1hwoA1 SER 153 HA -0.03 0.08 0.31 -0.75 4.49 4.10 1hwoA1 SER 153 HB2 -0.05 0.12 -0.10 -0.04 3.95 3.88 1hwoA1 SER 153 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 1hwoA1 LEU 154 H -0.05 0.26 -0.62 -0.55 8.37 7.42 1hwoA1 LEU 154 HA -0.13 0.03 0.37 -0.75 4.35 3.86 1hwoA1 LEU 154 HB2 -0.04 0.26 0.11 -0.04 1.64 1.93 1hwoA1 LEU 154 HB3 0.04 0.05 0.09 -0.04 1.64 1.78 1hwoA1 LEU 154 HG 0.06 -0.08 -0.07 -0.04 1.64 1.51 1hwoA1 LEU 154 HD13 -0.40 -0.00 -0.06 -0.04 0.93 0.42 1hwoA1 LEU 154 HD23 0.16 0.01 -0.10 -0.04 0.89 0.92 1hwoA1 LEU 155 H -0.01 0.58 -0.02 -0.55 8.37 8.39 1hwoA1 LEU 155 HA 0.04 -0.04 0.41 -0.75 4.35 4.00 1hwoA1 LEU 155 HB2 0.00 0.21 0.13 -0.04 1.64 1.94 1hwoA1 LEU 155 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 1hwoA1 LEU 155 HG 0.04 0.01 -0.03 -0.04 1.64 1.62 1hwoA1 LEU 155 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.60 1hwoA1 LEU 155 HD23 0.19 -0.02 0.04 -0.04 0.89 1.06 1hwoA1 VAL 156 H -0.02 0.41 -0.34 -0.55 8.24 7.74 1hwoA1 VAL 156 HA -0.03 0.05 0.32 -0.75 4.13 3.71 1hwoA1 VAL 156 HB -0.03 0.17 0.08 -0.04 2.12 2.30 1hwoA1 VAL 156 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 1hwoA1 VAL 156 HG23 -0.04 0.10 -0.05 -0.04 0.95 0.92 1hwoA1 LEU 157 H -0.02 0.37 -0.35 -0.55 8.37 7.82 1hwoA1 LEU 157 HA 0.02 0.05 0.49 -0.75 4.35 4.16 1hwoA1 LEU 157 HB2 -0.04 0.17 0.20 -0.04 1.64 1.93 1hwoA1 LEU 157 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 1hwoA1 LEU 157 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 1hwoA1 LEU 157 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1hwoA1 LEU 157 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1hwoA1 ILE 158 H -0.01 0.53 0.08 -0.55 8.25 8.31 1hwoA1 ILE 158 HA -0.01 0.01 0.38 -0.75 4.18 3.81 1hwoA1 ILE 158 HB -0.00 0.05 0.18 -0.04 1.89 2.08 1hwoA1 ILE 158 HG12 -0.07 -0.06 0.11 -0.04 1.49 1.43 1hwoA1 ILE 158 HG13 -0.03 0.26 0.12 -0.04 1.21 1.52 1hwoA1 ILE 158 HG23 -0.22 -0.01 -0.05 -0.04 0.93 0.61 1hwoA1 ILE 158 HD13 -0.18 -0.02 0.01 -0.04 0.88 0.65 1hwoA1 GLN 159 H 0.07 0.47 -0.17 -0.55 8.47 8.30 1hwoA1 GLN 159 HA 0.10 -0.05 0.41 -0.75 4.36 4.06 1hwoA1 GLN 159 HB2 0.02 0.13 -0.01 -0.04 2.15 2.25 1hwoA1 GLN 159 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 1hwoA1 GLN 159 HG2 0.16 -0.09 0.03 -0.04 2.40 2.47 1hwoA1 GLN 159 HG3 0.11 0.31 0.11 -0.04 2.39 2.88 1hwoA1 GLN 159 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.78 1hwoA1 GLN 159 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1hwoA1 MET 160 H 0.05 0.34 -0.42 -0.55 8.47 7.89 1hwoA1 MET 160 HA 0.10 0.02 0.45 -0.75 4.52 4.33 1hwoA1 MET 160 HB2 0.06 0.14 0.25 -0.04 2.15 2.57 1hwoA1 MET 160 HB3 0.10 -0.09 0.02 -0.04 2.03 2.03 1hwoA1 MET 160 HG2 0.01 -0.11 -0.00 -0.04 2.63 2.48 1hwoA1 MET 160 HG3 -0.01 0.36 0.14 -0.04 2.56 3.02 1hwoA1 MET 160 HE3 -0.03 -0.05 -0.06 -0.04 2.10 1.92 1hwoA1 VAL 161 H 0.07 0.40 -0.21 -0.55 8.24 7.95 1hwoA1 VAL 161 HA 0.08 0.23 0.99 -0.75 4.13 4.68 1hwoA1 VAL 161 HB 0.06 0.03 0.03 -0.04 2.12 2.20 1hwoA1 VAL 161 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.01 1hwoA1 VAL 161 HG23 0.12 0.07 -0.16 -0.04 0.95 0.93 1hwoA1 PRO 162 HA -0.07 0.08 0.43 -0.51 4.44 4.37 1hwoA1 PRO 162 HB2 -0.12 0.01 0.07 -0.04 2.28 2.20 1hwoA1 PRO 162 HB3 -0.04 0.19 0.19 -0.04 2.02 2.32 1hwoA1 PRO 162 HG2 -0.05 0.09 0.26 -0.04 2.03 2.28 1hwoA1 PRO 162 HG3 -0.04 -0.06 0.13 -0.04 2.03 2.03 1hwoA1 PRO 162 HD2 0.03 0.11 0.27 -0.04 3.68 4.04 1hwoA1 PRO 162 HD3 0.03 0.08 0.10 -0.04 3.65 3.81 1hwoA1 GLU 163 H 0.01 0.57 -0.06 -0.55 8.60 8.57 1hwoA1 GLU 163 HA 0.05 0.02 0.41 -0.75 4.29 4.02 1hwoA1 GLU 163 HB2 0.08 0.07 0.20 -0.04 2.09 2.40 1hwoA1 GLU 163 HB3 0.10 0.15 0.03 -0.04 1.99 2.23 1hwoA1 GLU 163 HG2 0.15 -0.06 0.01 -0.04 2.34 2.40 1hwoA1 GLU 163 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1hwoA1 ALA 164 H 0.08 0.24 -0.45 -0.55 8.40 7.72 1hwoA1 ALA 164 HA 0.14 0.06 0.43 -0.75 4.34 4.21 1hwoA1 ALA 164 HB3 0.15 0.03 -0.13 -0.04 1.41 1.41 1hwoA1 ALA 165 H -0.03 0.23 -0.84 -0.55 8.40 7.21 1hwoA1 ALA 165 HA -0.09 0.04 0.43 -0.75 4.34 3.97 1hwoA1 ALA 165 HB3 -0.11 0.06 0.03 -0.04 1.41 1.35 1hwoA1 ARG 166 H -0.13 0.31 -0.10 -0.55 8.46 7.99 1hwoA1 ARG 166 HA -0.15 0.11 0.69 -0.75 4.34 4.24 1hwoA1 ARG 166 HB2 -0.90 -0.05 0.03 -0.04 1.90 0.94 1hwoA1 ARG 166 HB3 -0.33 -0.00 0.04 -0.04 1.80 1.47 1hwoA1 ARG 166 HG2 -0.25 0.20 0.28 -0.04 1.67 1.86 1hwoA1 ARG 166 HG3 -0.54 -0.08 0.07 -0.04 1.67 1.08 1hwoA1 ARG 166 HD2 -1.11 -0.04 -0.07 -0.04 3.22 1.96 1hwoA1 ARG 166 HD3 -0.45 0.12 -0.06 -0.04 3.22 2.79 1hwoA1 PHE 167 H 0.06 0.51 -0.02 -0.55 8.34 8.33 1hwoA1 PHE 167 HA 0.05 0.21 0.84 -0.75 4.62 4.97 1hwoA1 PHE 167 HB2 0.04 0.01 0.18 -0.04 3.15 3.35 1hwoA1 PHE 167 HB3 0.08 -0.04 0.09 -0.04 3.06 3.15 1hwoA1 PHE 167 HD2 -0.01 0.14 0.07 -0.04 7.28 7.44 1hwoA1 PHE 167 HE2 -0.05 -0.04 -0.01 -0.04 7.38 7.24 1hwoA1 PHE 167 HZ 0.21 -0.04 -0.03 -0.04 7.32 7.42 1hwoA1 ARG 168 H 0.10 0.74 -0.00 -0.55 8.46 8.75 1hwoA1 ARG 168 HA 0.07 0.13 0.42 -0.75 4.34 4.20 1hwoA1 ARG 168 HB2 0.03 0.23 0.20 -0.04 1.90 2.32 1hwoA1 ARG 168 HB3 0.02 -0.13 0.06 -0.04 1.80 1.71 1hwoA1 ARG 168 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 1hwoA1 ARG 168 HG3 0.04 0.11 -0.06 -0.04 1.67 1.72 1hwoA1 ARG 168 HD2 0.03 -0.09 0.01 -0.04 3.22 3.13 1hwoA1 ARG 168 HD3 0.05 -0.07 -0.01 -0.04 3.22 3.15 1hwoA1 TYR 169 H 0.26 0.28 -0.48 -0.55 8.29 7.79 1hwoA1 TYR 169 HA -0.00 0.08 0.37 -0.75 4.56 4.26 1hwoA1 TYR 169 HB2 0.01 0.19 -0.05 -0.04 3.06 3.16 1hwoA1 TYR 169 HB3 0.04 -0.04 0.02 -0.04 2.98 2.95 1hwoA1 TYR 169 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.04 1hwoA1 TYR 169 HE2 0.00 -0.07 -0.03 -0.04 6.85 6.71 1hwoA1 ILE 170 H 0.22 0.29 -0.16 -0.55 8.25 8.05 1hwoA1 ILE 170 HA -0.02 -0.01 0.36 -0.75 4.18 3.76 1hwoA1 ILE 170 HB 0.15 0.18 -0.06 -0.04 1.89 2.12 1hwoA1 ILE 170 HG12 0.12 -0.09 -0.04 -0.04 1.49 1.44 1hwoA1 ILE 170 HG13 0.20 -0.11 0.01 -0.04 1.21 1.27 1hwoA1 ILE 170 HG23 0.13 0.01 -0.07 -0.04 0.93 0.97 1hwoA1 ILE 170 HD13 0.07 0.07 -0.11 -0.04 0.88 0.88 1hwoA1 GLU 171 H 0.09 0.24 -0.48 -0.55 8.60 7.90 1hwoA1 GLU 171 HA 0.22 0.08 0.41 -0.75 4.29 4.24 1hwoA1 GLU 171 HB2 0.07 0.26 0.12 -0.04 2.09 2.50 1hwoA1 GLU 171 HB3 0.06 0.12 0.28 -0.04 1.99 2.42 1hwoA1 GLU 171 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.31 1hwoA1 GLU 171 HG3 0.16 -0.15 -0.24 -0.04 2.34 2.07 1hwoA1 GLN 172 H -0.02 0.68 0.04 -0.55 8.47 8.63 1hwoA1 GLN 172 HA -0.02 -0.04 0.41 -0.75 4.36 3.96 1hwoA1 GLN 172 HB2 -0.05 0.12 0.15 -0.04 2.15 2.34 1hwoA1 GLN 172 HB3 -0.15 0.07 0.01 -0.04 2.02 1.91 1hwoA1 GLN 172 HG2 -0.05 0.02 0.01 -0.04 2.40 2.34 1hwoA1 GLN 172 HG3 -0.07 -0.07 0.05 -0.04 2.39 2.26 1hwoA1 GLN 172 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1hwoA1 GLN 172 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 1hwoA1 GLU 173 H -0.22 0.39 -0.59 -0.55 8.60 7.64 1hwoA1 GLU 173 HA -0.43 0.01 0.39 -0.75 4.29 3.50 1hwoA1 GLU 173 HB2 -0.24 0.09 0.16 -0.04 2.09 2.06 1hwoA1 GLU 173 HB3 -0.58 -0.05 -0.05 -0.04 1.99 1.26 1hwoA1 GLU 173 HG2 -0.94 0.27 -0.00 -0.04 2.34 1.63 1hwoA1 GLU 173 HG3 -0.50 -0.14 -0.06 -0.04 2.34 1.60 1hwoA1 VAL 174 H -0.07 0.56 -0.24 -0.55 8.24 7.94 1hwoA1 VAL 174 HA 0.07 0.07 0.69 -0.75 4.13 4.21 1hwoA1 VAL 174 HB -0.17 0.16 0.18 -0.04 2.12 2.24 1hwoA1 VAL 174 HG13 -0.45 -0.03 -0.08 -0.04 0.97 0.37 1hwoA1 VAL 174 HG23 0.15 0.07 -0.01 -0.04 0.95 1.12 1hwoA1 ARG 175 H -0.06 0.74 0.15 -0.55 8.46 8.74 1hwoA1 ARG 175 HA -0.07 0.00 0.43 -0.75 4.34 3.95 1hwoA1 ARG 175 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 1hwoA1 ARG 175 HB3 0.05 -0.09 0.05 -0.04 1.80 1.77 1hwoA1 ARG 175 HG2 0.32 -0.01 0.01 -0.04 1.67 1.95 1hwoA1 ARG 175 HG3 0.14 0.04 -0.40 -0.04 1.67 1.41 1hwoA1 ARG 175 HD2 0.21 0.04 0.04 -0.04 3.22 3.46 1hwoA1 ARG 175 HD3 0.16 0.02 -0.03 -0.04 3.22 3.33 1hwoA1 ARG 176 H -0.11 0.54 -0.34 -0.55 8.46 7.99 1hwoA1 ARG 176 HA -0.05 0.03 0.56 -0.75 4.34 4.13 1hwoA1 ARG 176 HB2 -0.09 -0.05 0.08 -0.04 1.90 1.80 1hwoA1 ARG 176 HB3 -0.16 0.28 0.13 -0.04 1.80 2.01 1hwoA1 ARG 176 HG2 -0.17 0.08 -0.19 -0.04 1.67 1.35 1hwoA1 ARG 176 HG3 -0.08 -0.09 -0.07 -0.04 1.67 1.39 1hwoA1 ARG 176 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.08 1hwoA1 ARG 176 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.02 1hwoA1 SER 177 H -0.10 0.16 -0.50 -0.55 8.46 7.48 1hwoA1 SER 177 HA 0.02 0.10 0.49 -0.75 4.49 4.35 1hwoA1 SER 177 HB2 0.27 0.07 0.20 -0.04 3.95 4.46 1hwoA1 SER 177 HB3 0.07 0.07 0.34 -0.04 3.93 4.37 1hwoA1 LEU 178 H -0.04 0.57 -0.03 -0.55 8.37 8.32 1hwoA1 LEU 178 HA 0.03 0.02 0.52 -0.75 4.35 4.16 1hwoA1 LEU 178 HB2 0.03 -0.02 -0.13 -0.04 1.64 1.48 1hwoA1 LEU 178 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1hwoA1 LEU 178 HG -0.10 0.36 0.20 -0.04 1.64 2.05 1hwoA1 LEU 178 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1hwoA1 LEU 178 HD23 -0.16 -0.04 -0.10 -0.04 0.89 0.55 1hwoA1 GLN 179 H -0.01 0.25 -0.42 -0.55 8.47 7.74 1hwoA1 GLN 179 HA 0.02 -0.04 0.48 -0.75 4.36 4.06 1hwoA1 GLN 179 HB2 -0.01 0.24 0.37 -0.04 2.15 2.70 1hwoA1 GLN 179 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 1hwoA1 GLN 179 HG2 0.01 -0.08 0.14 -0.04 2.40 2.43 1hwoA1 GLN 179 HG3 0.01 -0.02 0.09 -0.04 2.39 2.42 1hwoA1 GLN 179 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1hwoA1 GLN 179 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 1hwoA1 GLN 180 H -0.00 0.50 -0.15 -0.55 8.47 8.27 1hwoA1 GLN 180 HA 0.00 0.12 0.73 -0.75 4.36 4.46 1hwoA1 GLN 180 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 1hwoA1 GLN 180 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.07 1hwoA1 GLN 180 HG2 -0.02 0.14 0.07 -0.04 2.40 2.54 1hwoA1 GLN 180 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1hwoA1 GLN 180 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1hwoA1 GLN 180 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1hwoA1 LEU 181 H 0.02 0.12 -0.57 -0.55 8.37 7.38 1hwoA1 LEU 181 HA 0.04 -0.04 0.38 -0.75 4.35 3.97 1hwoA1 LEU 181 HB2 0.01 0.02 -0.37 -0.04 1.64 1.26 1hwoA1 LEU 181 HB3 0.01 0.01 0.25 -0.04 1.64 1.87 1hwoA1 LEU 181 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 1hwoA1 LEU 181 HD13 0.03 -0.04 0.09 -0.04 0.93 0.98 1hwoA1 LEU 181 HD23 0.05 0.01 0.10 -0.04 0.89 1.01 1hwoA1 THR 182 H 0.03 0.45 -0.02 -0.55 8.28 8.20 1hwoA1 THR 182 HA 0.03 0.10 0.97 -0.75 4.39 4.74 1hwoA1 THR 182 HB 0.02 0.07 -0.07 -0.04 4.32 4.30 1hwoA1 THR 182 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1hwoA1 SER 183 H 0.04 0.07 0.14 -0.55 8.46 8.16 1hwoA1 SER 183 HA 0.08 0.18 0.76 -0.75 4.49 4.76 1hwoA1 SER 183 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1hwoA1 SER 183 HB3 -0.07 0.05 -0.05 -0.04 3.93 3.81 1hwoA1 PHE 184 H -0.24 0.48 0.30 -0.55 8.34 8.32 1hwoA1 PHE 184 HA -0.04 0.04 0.46 -0.75 4.62 4.33 1hwoA1 PHE 184 HB2 -0.05 -0.05 0.09 -0.04 3.15 3.10 1hwoA1 PHE 184 HB3 -0.05 0.19 -0.21 -0.04 3.06 2.96 1hwoA1 PHE 184 HD2 -0.05 0.04 -0.28 -0.04 7.28 6.95 1hwoA1 PHE 184 HE2 -0.06 -0.08 -0.17 -0.04 7.38 7.03 1hwoA1 PHE 184 HZ -0.06 -0.00 -0.24 -0.04 7.32 6.97 1hwoA1 THR 185 H 0.12 0.19 0.12 -0.55 8.28 8.16 1hwoA1 THR 185 HA -0.15 0.18 0.90 -0.75 4.39 4.56 1hwoA1 THR 185 HB -0.01 0.15 -0.19 -0.04 4.32 4.23 1hwoA1 THR 185 HG23 -0.06 0.00 -0.21 -0.04 1.22 0.91 1hwoA1 PRO 186 HA 0.13 -0.05 0.38 -0.51 4.44 4.39 1hwoA1 PRO 186 HB2 -0.03 -0.03 -0.12 -0.04 2.28 2.05 1hwoA1 PRO 186 HB3 -0.00 -0.02 -0.05 -0.04 2.02 1.90 1hwoA1 PRO 186 HG2 -0.07 0.08 -0.02 -0.04 2.03 1.99 1hwoA1 PRO 186 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.95 1hwoA1 PRO 186 HD2 -0.06 0.18 0.06 -0.04 3.68 3.81 1hwoA1 PRO 186 HD3 -0.16 0.15 0.08 -0.04 3.65 3.68 1hwoA1 ASN 187 H 0.08 0.01 0.17 -0.55 8.53 8.25 1hwoA1 ASN 187 HA -0.02 0.26 0.60 -0.75 4.76 4.84 1hwoA1 ASN 187 HB2 0.03 -0.16 0.21 -0.04 2.88 2.91 1hwoA1 ASN 187 HB3 -0.12 0.16 0.14 -0.04 2.79 2.93 1hwoA1 ASN 187 HD21 0.29 0.06 0.03 -0.04 7.03 7.37 1hwoA1 ASN 187 HD22 -0.10 0.09 0.06 -0.04 7.74 7.75 1hwoA1 ALA 188 H -0.02 0.21 0.15 -0.55 8.40 8.19 1hwoA1 ALA 188 HA -0.15 0.10 0.40 -0.75 4.34 3.93 1hwoA1 ALA 188 HB3 -0.31 0.06 0.03 -0.04 1.41 1.14 1hwoA1 LEU 189 H 0.08 -0.02 -0.20 -0.55 8.37 7.68 1hwoA1 LEU 189 HA -0.11 0.25 0.61 -0.75 4.35 4.34 1hwoA1 LEU 189 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 1hwoA1 LEU 189 HB3 -0.02 -0.12 0.10 -0.04 1.64 1.57 1hwoA1 LEU 189 HG -0.38 -0.02 -0.21 -0.04 1.64 0.99 1hwoA1 LEU 189 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.66 1hwoA1 LEU 189 HD23 -0.45 0.01 -0.04 -0.04 0.89 0.37 1hwoA1 MET 190 H 0.05 0.06 -0.10 -0.55 8.47 7.94 1hwoA1 MET 190 HA -0.08 0.08 0.28 -0.75 4.52 4.05 1hwoA1 MET 190 HB2 0.29 -0.01 0.06 -0.04 2.15 2.45 1hwoA1 MET 190 HB3 0.07 0.00 0.00 -0.04 2.03 2.07 1hwoA1 MET 190 HG2 -0.00 0.03 -0.14 -0.04 2.63 2.47 1hwoA1 MET 190 HG3 0.18 0.00 -0.04 -0.04 2.56 2.66 1hwoA1 MET 190 HE3 0.26 -0.00 -0.07 -0.04 2.10 2.24 1hwoA1 LEU 191 H -0.07 0.37 -0.50 -0.55 8.37 7.62 1hwoA1 LEU 191 HA -0.17 0.04 0.41 -0.75 4.35 3.88 1hwoA1 LEU 191 HB2 -0.10 0.12 0.01 -0.04 1.64 1.62 1hwoA1 LEU 191 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.36 1hwoA1 LEU 191 HG -0.06 0.07 -0.20 -0.04 1.64 1.41 1hwoA1 LEU 191 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1hwoA1 LEU 191 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 1hwoA1 SER 192 H -0.11 0.40 -0.25 -0.55 8.46 7.95 1hwoA1 SER 192 HA -0.08 0.03 0.43 -0.75 4.49 4.12 1hwoA1 SER 192 HB2 -0.07 0.02 0.08 -0.04 3.95 3.94 1hwoA1 SER 192 HB3 -0.10 0.46 0.41 -0.04 3.93 4.65 1hwoA1 MET 193 H -0.19 0.62 0.01 -0.55 8.47 8.36 1hwoA1 MET 193 HA -0.08 0.01 0.39 -0.75 4.52 4.09 1hwoA1 MET 193 HB2 -0.40 0.01 0.05 -0.04 2.15 1.77 1hwoA1 MET 193 HB3 -0.19 -0.05 0.07 -0.04 2.03 1.82 1hwoA1 MET 193 HG2 -0.31 0.12 0.03 -0.04 2.63 2.43 1hwoA1 MET 193 HG3 -0.75 0.12 -0.13 -0.04 2.56 1.76 1hwoA1 MET 193 HE3 -0.51 -0.00 -0.19 -0.04 2.10 1.36 1hwoA1 GLU 194 H -0.26 0.23 -0.75 -0.55 8.60 7.27 1hwoA1 GLU 194 HA -0.27 0.04 0.45 -0.75 4.29 3.76 1hwoA1 GLU 194 HB2 -0.24 0.27 0.31 -0.04 2.09 2.39 1hwoA1 GLU 194 HB3 -0.27 -0.02 0.02 -0.04 1.99 1.68 1hwoA1 GLU 194 HG2 -0.08 -0.06 0.11 -0.04 2.34 2.27 1hwoA1 GLU 194 HG3 -0.17 0.02 0.05 -0.04 2.34 2.20 1hwoA1 ASN 195 H -0.06 0.50 -0.32 -0.55 8.53 8.10 1hwoA1 ASN 195 HA 0.09 0.11 0.95 -0.75 4.76 5.16 1hwoA1 ASN 195 HB2 -0.01 0.13 0.10 -0.04 2.88 3.06 1hwoA1 ASN 195 HB3 0.03 -0.10 0.18 -0.04 2.79 2.86 1hwoA1 ASN 195 HD21 -0.11 -0.14 -0.08 -0.04 7.03 6.66 1hwoA1 ASN 195 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.61 1hwoA1 ASN 196 H 0.08 0.32 -0.25 -0.55 8.53 8.14 1hwoA1 ASN 196 HA 0.10 0.11 0.95 -0.75 4.76 5.17 1hwoA1 ASN 196 HB2 0.07 0.07 0.11 -0.04 2.88 3.09 1hwoA1 ASN 196 HB3 0.07 -0.18 0.20 -0.04 2.79 2.84 1hwoA1 ASN 196 HD21 -0.00 0.54 0.02 -0.04 7.03 7.55 1hwoA1 ASN 196 HD22 0.01 -0.17 -0.33 -0.04 7.74 7.20 1hwoA1 TRP 197 H 0.40 0.20 -0.33 -0.55 7.97 7.70 1hwoA1 TRP 197 HA 0.23 0.17 0.50 -0.75 4.62 4.76 1hwoA1 TRP 197 HB2 0.32 0.12 0.07 -0.04 3.23 3.69 1hwoA1 TRP 197 HB3 0.17 -0.07 0.07 -0.04 3.23 3.36 1hwoA1 TRP 197 HD1 -0.04 -0.01 0.08 -0.04 7.22 7.21 1hwoA1 TRP 197 HE1 -0.15 0.42 0.03 -0.04 10.20 10.45 1hwoA1 TRP 197 HE3 0.22 -0.07 -0.02 -0.04 7.59 7.68 1hwoA1 TRP 197 HZ2 -0.01 0.02 -0.31 -0.04 7.44 7.10 1hwoA1 TRP 197 HZ3 0.23 -0.02 0.04 -0.04 7.13 7.33 1hwoA1 TRP 197 HH2 0.06 -0.07 -0.11 -0.04 7.19 7.03 1hwoA1 SER 198 H 0.21 0.13 -0.03 -0.55 8.46 8.22 1hwoA1 SER 198 HA -0.28 0.17 0.44 -0.75 4.49 4.06 1hwoA1 SER 198 HB2 0.08 -0.01 0.13 -0.04 3.95 4.10 1hwoA1 SER 198 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.86 1hwoA1 SER 199 H 0.04 0.06 -0.27 -0.55 8.46 7.73 1hwoA1 SER 199 HA -0.05 0.09 0.40 -0.75 4.49 4.17 1hwoA1 SER 199 HB2 0.01 0.01 0.13 -0.04 3.95 4.05 1hwoA1 SER 199 HB3 -0.02 0.05 0.07 -0.04 3.93 3.98 1hwoA1 MET 200 H 0.01 0.49 -0.08 -0.55 8.47 8.35 1hwoA1 MET 200 HA -0.18 -0.02 0.28 -0.75 4.52 3.84 1hwoA1 MET 200 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.11 1hwoA1 MET 200 HB3 0.05 -0.00 0.15 -0.04 2.03 2.18 1hwoA1 MET 200 HG2 0.16 0.19 0.19 -0.04 2.63 3.13 1hwoA1 MET 200 HG3 0.05 0.01 -0.33 -0.04 2.56 2.25 1hwoA1 MET 200 HE3 0.27 -0.03 -0.03 -0.04 2.10 2.28 1hwoA1 SER 201 H -0.14 0.12 -0.96 -0.55 8.46 6.94 1hwoA1 SER 201 HA -0.20 0.03 0.42 -0.75 4.49 3.98 1hwoA1 SER 201 HB2 -0.31 -0.02 0.31 -0.04 3.95 3.88 1hwoA1 SER 201 HB3 -0.32 0.04 0.02 -0.04 3.93 3.64 1hwoA1 LEU 202 H -0.18 0.51 0.06 -0.55 8.37 8.21 1hwoA1 LEU 202 HA -0.18 0.03 0.46 -0.75 4.35 3.90 1hwoA1 LEU 202 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.45 1hwoA1 LEU 202 HB3 -0.17 0.01 0.07 -0.04 1.64 1.50 1hwoA1 LEU 202 HG -0.12 0.23 0.21 -0.04 1.64 1.91 1hwoA1 LEU 202 HD13 -0.10 -0.00 -0.20 -0.04 0.93 0.59 1hwoA1 LEU 202 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1hwoA1 GLU 203 H -0.19 0.49 -0.38 -0.55 8.60 7.97 1hwoA1 GLU 203 HA -0.18 -0.03 0.37 -0.75 4.29 3.69 1hwoA1 GLU 203 HB2 -0.42 0.07 -0.02 -0.04 2.09 1.68 1hwoA1 GLU 203 HB3 -0.67 -0.06 -0.06 -0.04 1.99 1.16 1hwoA1 GLU 203 HG2 -0.15 0.24 -0.04 -0.04 2.34 2.35 1hwoA1 GLU 203 HG3 -0.17 -0.06 -0.28 -0.04 2.34 1.79 1hwoA1 VAL 204 H -0.18 0.40 -0.60 -0.55 8.24 7.30 1hwoA1 VAL 204 HA 0.05 0.13 0.78 -0.75 4.13 4.34 1hwoA1 VAL 204 HB -0.02 0.15 0.05 -0.04 2.12 2.26 1hwoA1 VAL 204 HG13 -0.05 0.11 -0.13 -0.04 0.97 0.86 1hwoA1 VAL 204 HG23 0.28 -0.02 -0.02 -0.04 0.95 1.14 1hwoA1 GLN 205 H -0.11 0.24 -0.03 -0.55 8.47 8.02 1hwoA1 GLN 205 HA -0.04 0.07 0.46 -0.75 4.36 4.09 1hwoA1 GLN 205 HB2 -0.12 -0.02 -0.01 -0.04 2.15 1.96 1hwoA1 GLN 205 HB3 -0.06 0.01 -0.02 -0.04 2.02 1.90 1hwoA1 GLN 205 HG2 -0.14 -0.02 -0.05 -0.04 2.40 2.15 1hwoA1 GLN 205 HG3 -0.18 0.13 -0.04 -0.04 2.39 2.25 1hwoA1 GLN 205 HE21 -0.42 -0.00 -0.08 -0.04 6.97 6.42 1hwoA1 GLN 205 HE22 -0.27 -0.02 -0.13 -0.04 7.69 7.23 1hwoA1 LEU 206 H -0.07 0.40 -0.22 -0.55 8.37 7.94 1hwoA1 LEU 206 HA -0.03 0.05 0.37 -0.75 4.35 3.99 1hwoA1 LEU 206 HB2 -0.06 0.18 0.15 -0.04 1.64 1.87 1hwoA1 LEU 206 HB3 -0.00 -0.06 -0.06 -0.04 1.64 1.48 1hwoA1 LEU 206 HG -0.02 -0.06 -0.04 -0.04 1.64 1.47 1hwoA1 LEU 206 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1hwoA1 LEU 206 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.64 1hwoA1 SER 207 H 0.05 0.16 -0.28 -0.55 8.46 7.84 1hwoA1 SER 207 HA 0.05 -0.02 0.30 -0.75 4.49 4.07 1hwoA1 SER 207 HB2 0.13 0.12 -0.02 -0.04 3.95 4.13 1hwoA1 SER 207 HB3 0.10 -0.03 -0.06 -0.04 3.93 3.89 1hwoA1 GLY 208 H 0.01 0.11 -0.69 -0.55 8.43 7.32 1hwoA1 GLY 208 HA2 0.00 0.03 0.21 -0.51 4.01 3.74 1hwoA1 GLY 208 HA3 -0.00 0.13 0.64 -0.51 4.01 4.27 1hwoA1 ASP 209 H -0.01 0.08 0.14 -0.55 8.40 8.07 1hwoA1 ASP 209 HA -0.08 0.01 0.59 -0.75 4.63 4.40 1hwoA1 ASP 209 HB2 -0.01 0.08 0.20 -0.04 2.71 2.94 1hwoA1 ASP 209 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 1hwoA1 ASN 210 H -0.13 0.00 0.22 -0.55 8.53 8.08 1hwoA1 ASN 210 HA -0.11 -0.01 0.33 -0.75 4.76 4.21 1hwoA1 ASN 210 HB2 -0.05 -0.07 -0.34 -0.04 2.88 2.39 1hwoA1 ASN 210 HB3 -0.04 0.08 0.24 -0.04 2.79 3.03 1hwoA1 ASN 210 HD21 -0.03 0.01 0.01 -0.04 7.03 6.97 1hwoA1 ASN 210 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 1hwoA1 VAL 211 H -0.12 0.23 -0.23 -0.55 8.24 7.57 1hwoA1 VAL 211 HA -0.04 0.12 0.88 -0.75 4.13 4.34 1hwoA1 VAL 211 HB -0.01 0.08 -0.31 -0.04 2.12 1.83 1hwoA1 VAL 211 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1hwoA1 VAL 211 HG23 -0.02 0.14 -0.32 -0.04 0.95 0.71 1hwoA1 SER 212 H -0.03 0.14 0.14 -0.55 8.46 8.17 1hwoA1 SER 212 HA -0.01 0.08 0.92 -0.75 4.49 4.73 1hwoA1 SER 212 HB2 0.00 -0.07 0.08 -0.04 3.95 3.93 1hwoA1 SER 212 HB3 -0.02 0.07 0.15 -0.04 3.93 4.09 1hwoA1 PRO 213 HA -0.18 0.07 0.60 -0.51 4.44 4.42 1hwoA1 PRO 213 HB2 0.00 0.14 -0.03 -0.04 2.28 2.35 1hwoA1 PRO 213 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.03 1hwoA1 PRO 213 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 1hwoA1 PRO 213 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1hwoA1 PRO 213 HD2 -0.02 -0.11 0.26 -0.04 3.68 3.76 1hwoA1 PRO 213 HD3 -0.04 0.10 0.21 -0.04 3.65 3.88 1hwoA1 PHE 214 H 0.00 0.46 0.40 -0.55 8.34 8.65 1hwoA1 PHE 214 HA 0.02 0.16 0.88 -0.75 4.62 4.93 1hwoA1 PHE 214 HB2 0.03 0.21 0.23 -0.04 3.15 3.57 1hwoA1 PHE 214 HB3 0.02 -0.27 -0.03 -0.04 3.06 2.74 1hwoA1 PHE 214 HD2 0.04 0.09 -0.14 -0.04 7.28 7.23 1hwoA1 PHE 214 HE2 0.11 -0.03 -0.17 -0.04 7.38 7.26 1hwoA1 PHE 214 HZ 0.20 -0.07 -0.14 -0.04 7.32 7.27 1hwoA1 SER 215 H 0.14 0.16 0.14 -0.55 8.46 8.35 1hwoA1 SER 215 HA 0.06 0.08 0.39 -0.75 4.49 4.26 1hwoA1 SER 215 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 1hwoA1 SER 215 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1hwoA1 GLY 216 H 0.10 -0.02 -0.37 -0.55 8.43 7.60 1hwoA1 GLY 216 HA2 0.05 0.21 0.71 -0.51 4.01 4.46 1hwoA1 GLY 216 HA3 0.02 -0.05 0.29 -0.51 4.01 3.76 1hwoA1 THR 217 H 0.03 0.22 0.14 -0.55 8.28 8.12 1hwoA1 THR 217 HA 0.16 0.31 0.80 -0.75 4.39 4.91 1hwoA1 THR 217 HB 0.07 -0.04 -0.14 -0.04 4.32 4.17 1hwoA1 THR 217 HG23 0.05 0.03 -0.33 -0.04 1.22 0.93 1hwoA1 VAL 218 H 0.11 0.46 0.24 -0.55 8.24 8.50 1hwoA1 VAL 218 HA 0.00 0.13 0.85 -0.75 4.13 4.37 1hwoA1 VAL 218 HB 0.09 -0.03 0.21 -0.04 2.12 2.35 1hwoA1 VAL 218 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 1hwoA1 VAL 218 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.76 1hwoA1 GLN 219 H 0.01 0.17 0.09 -0.55 8.47 8.20 1hwoA1 GLN 219 HA 0.01 0.08 0.56 -0.75 4.36 4.25 1hwoA1 GLN 219 HB2 0.01 -0.00 0.05 -0.04 2.15 2.16 1hwoA1 GLN 219 HB3 0.01 -0.02 0.20 -0.04 2.02 2.17 1hwoA1 GLN 219 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1hwoA1 GLN 219 HG3 -0.00 0.13 -0.12 -0.04 2.39 2.35 1hwoA1 GLN 219 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1hwoA1 GLN 219 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1hwoA1 LEU 220 H -0.00 0.58 0.19 -0.55 8.37 8.59 1hwoA1 LEU 220 HA -0.04 0.10 0.57 -0.75 4.35 4.22 1hwoA1 LEU 220 HB2 -0.02 0.32 0.20 -0.04 1.64 2.09 1hwoA1 LEU 220 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.50 1hwoA1 LEU 220 HG -0.09 -0.04 0.03 -0.04 1.64 1.49 1hwoA1 LEU 220 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1hwoA1 LEU 220 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 1hwoA1 GLN 221 H -0.08 0.17 0.14 -0.55 8.47 8.15 1hwoA1 GLN 221 HA -0.05 0.24 0.77 -0.75 4.36 4.57 1hwoA1 GLN 221 HB2 -0.10 0.06 -0.09 -0.04 2.15 1.99 1hwoA1 GLN 221 HB3 -0.09 0.09 -0.09 -0.04 2.02 1.90 1hwoA1 GLN 221 HG2 -0.03 0.25 -0.66 -0.04 2.40 1.92 1hwoA1 GLN 221 HG3 -0.06 -0.07 -0.21 -0.04 2.39 2.01 1hwoA1 GLN 221 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1hwoA1 GLN 221 HE22 0.00 0.05 -0.10 -0.04 7.69 7.61 1hwoA1 ASN 222 H -0.05 0.67 -0.03 -0.55 8.53 8.58 1hwoA1 ASN 222 HA -0.17 0.11 0.50 -0.75 4.76 4.45 1hwoA1 ASN 222 HB2 -0.04 -0.07 -0.06 -0.04 2.88 2.67 1hwoA1 ASN 222 HB3 -0.14 -0.09 0.11 -0.04 2.79 2.63 1hwoA1 ASN 222 HD21 -0.05 0.07 -0.37 -0.04 7.03 6.64 1hwoA1 ASN 222 HD22 -0.03 0.06 -0.41 -0.04 7.74 7.31 1hwoA1 TYR 223 H -0.21 0.20 0.15 -0.55 8.29 7.89 1hwoA1 TYR 223 HA -0.05 -0.04 0.47 -0.75 4.56 4.19 1hwoA1 TYR 223 HB2 0.00 -0.01 0.16 -0.04 3.06 3.18 1hwoA1 TYR 223 HB3 0.01 0.09 0.06 -0.04 2.98 3.10 1hwoA1 TYR 223 HD2 -0.01 -0.06 0.05 -0.04 7.15 7.08 1hwoA1 TYR 223 HE2 0.02 -0.00 0.04 -0.04 6.85 6.87 1hwoA1 ASP 224 H 0.10 0.07 -0.11 -0.55 8.40 7.91 1hwoA1 ASP 224 HA 0.15 0.17 0.42 -0.75 4.63 4.61 1hwoA1 ASP 224 HB2 0.06 0.07 0.16 -0.04 2.71 2.97 1hwoA1 ASP 224 HB3 0.07 0.04 0.10 -0.04 2.70 2.87 1hwoA1 HIS 225 H 0.06 0.33 -1.17 -0.55 8.41 7.09 1hwoA1 HIS 225 HA 0.02 0.07 0.21 -0.75 4.63 4.17 1hwoA1 HIS 225 HB2 0.01 0.31 -0.10 -0.04 3.26 3.45 1hwoA1 HIS 225 HB3 0.01 -0.04 0.08 -0.04 3.20 3.20 1hwoA1 HIS 225 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1hwoA1 HIS 225 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1hwoA1 THR 226 H 0.06 -0.11 -0.81 -0.55 8.28 6.88 1hwoA1 THR 226 HA 0.04 0.14 0.31 -0.75 4.39 4.12 1hwoA1 THR 226 HB 0.01 0.12 0.02 -0.04 4.32 4.42 1hwoA1 THR 226 HG23 0.03 0.01 -0.05 -0.04 1.22 1.16 1hwoA1 PRO 227 HA -0.01 0.24 0.58 -0.51 4.44 4.74 1hwoA1 PRO 227 HB2 0.00 -0.04 0.01 -0.04 2.28 2.22 1hwoA1 PRO 227 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 1hwoA1 PRO 227 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1hwoA1 PRO 227 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1hwoA1 PRO 227 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1hwoA1 PRO 227 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 1hwoA1 ARG 228 H -0.02 0.66 -0.07 -0.55 8.46 8.47 1hwoA1 ARG 228 HA -0.02 0.18 0.80 -0.75 4.34 4.54 1hwoA1 ARG 228 HB2 -0.06 -0.01 -0.24 -0.04 1.90 1.55 1hwoA1 ARG 228 HB3 -0.06 -0.12 -0.25 -0.04 1.80 1.33 1hwoA1 ARG 228 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.38 1hwoA1 ARG 228 HG3 -0.03 0.08 -0.33 -0.04 1.67 1.34 1hwoA1 ARG 228 HD2 -0.08 -0.01 -0.13 -0.04 3.22 2.95 1hwoA1 ARG 228 HD3 -0.10 -0.02 -0.13 -0.04 3.22 2.93 1hwoA1 LEU 229 H -0.00 0.22 -0.05 -0.55 8.37 7.98 1hwoA1 LEU 229 HA 0.02 0.40 0.81 -0.75 4.35 4.82 1hwoA1 LEU 229 HB2 0.02 -0.01 0.07 -0.04 1.64 1.67 1hwoA1 LEU 229 HB3 0.03 0.01 -0.09 -0.04 1.64 1.54 1hwoA1 LEU 229 HG 0.01 -0.08 -0.18 -0.04 1.64 1.34 1hwoA1 LEU 229 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1hwoA1 LEU 229 HD23 0.01 0.01 -0.15 -0.04 0.89 0.73 1hwoA1 VAL 230 H 0.06 0.41 0.33 -0.55 8.24 8.49 1hwoA1 VAL 230 HA 0.03 0.11 0.85 -0.75 4.13 4.37 1hwoA1 VAL 230 HB 0.04 0.02 -0.03 -0.04 2.12 2.11 1hwoA1 VAL 230 HG13 0.10 0.01 0.16 -0.04 0.97 1.20 1hwoA1 VAL 230 HG23 0.18 -0.06 -0.10 -0.04 0.95 0.93 1hwoA1 ASP 231 H 0.01 0.12 0.20 -0.55 8.40 8.18 1hwoA1 ASP 231 HA 0.20 0.29 0.95 -0.75 4.63 5.32 1hwoA1 ASP 231 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 1hwoA1 ASP 231 HB3 0.05 0.11 0.08 -0.04 2.70 2.89 1hwoA1 ASN 232 H -0.15 -0.02 0.10 -0.55 8.53 7.91 1hwoA1 ASN 232 HA -0.70 0.45 1.00 -0.75 4.76 4.75 1hwoA1 ASN 232 HB2 -0.16 -0.06 0.01 -0.04 2.88 2.63 1hwoA1 ASN 232 HB3 -0.16 0.08 -0.08 -0.04 2.79 2.59 1hwoA1 ASN 232 HD21 -0.05 0.07 0.05 -0.04 7.03 7.06 1hwoA1 ASN 232 HD22 -0.08 -0.04 0.05 -0.04 7.74 7.63 1hwoA1 PHE 233 H -0.33 0.65 0.29 -0.55 8.34 8.39 1hwoA1 PHE 233 HA 0.11 0.08 0.47 -0.75 4.62 4.53 1hwoA1 PHE 233 HB2 0.07 0.19 0.17 -0.04 3.15 3.54 1hwoA1 PHE 233 HB3 -0.09 -0.05 0.28 -0.04 3.06 3.16 1hwoA1 PHE 233 HD2 0.11 -0.03 -0.06 -0.04 7.28 7.26 1hwoA1 PHE 233 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 1hwoA1 PHE 233 HZ -0.11 0.10 -0.04 -0.04 7.32 7.23 1hwoA1 GLU 234 H 0.08 0.15 0.02 -0.55 8.60 8.30 1hwoA1 GLU 234 HA -0.05 0.11 0.33 -0.75 4.29 3.93 1hwoA1 GLU 234 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 1hwoA1 GLU 234 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 1hwoA1 GLU 234 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 1hwoA1 GLU 234 HG3 0.14 0.05 0.05 -0.04 2.34 2.54 1hwoA1 GLU 235 H -0.08 0.05 -0.64 -0.55 8.60 7.38 1hwoA1 GLU 235 HA -0.04 0.11 0.45 -0.75 4.29 4.05 1hwoA1 GLU 235 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.05 1hwoA1 GLU 235 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1hwoA1 GLU 235 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.28 1hwoA1 GLU 235 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 1hwoA1 LEU 236 H -0.02 0.39 0.01 -0.55 8.37 8.20 1hwoA1 LEU 236 HA 0.04 -0.04 0.38 -0.75 4.35 3.97 1hwoA1 LEU 236 HB2 0.30 0.05 0.13 -0.04 1.64 2.08 1hwoA1 LEU 236 HB3 0.04 0.13 0.15 -0.04 1.64 1.92 1hwoA1 LEU 236 HG 0.11 -0.07 -0.09 -0.04 1.64 1.56 1hwoA1 LEU 236 HD13 0.13 -0.02 0.05 -0.04 0.93 1.05 1hwoA1 LEU 236 HD23 0.18 0.02 -0.05 -0.04 0.89 1.01 1hwoA1 TYR 237 H -0.22 0.57 -0.24 -0.55 8.29 7.85 1hwoA1 TYR 237 HA -0.13 -0.02 0.51 -0.75 4.56 4.16 1hwoA1 TYR 237 HB2 -0.73 0.03 0.01 -0.04 3.06 2.33 1hwoA1 TYR 237 HB3 -0.40 0.04 0.06 -0.04 2.98 2.64 1hwoA1 TYR 237 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.03 1hwoA1 TYR 237 HE2 0.03 0.06 -0.05 -0.04 6.85 6.85 1hwoA1 LYS 238 H -0.02 0.48 -0.07 -0.55 8.42 8.25 1hwoA1 LYS 238 HA -0.19 0.04 0.38 -0.75 4.32 3.80 1hwoA1 LYS 238 HB2 -0.03 0.05 0.18 -0.04 1.87 2.03 1hwoA1 LYS 238 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.78 1hwoA1 LYS 238 HG2 0.05 -0.04 0.06 -0.04 1.46 1.50 1hwoA1 LYS 238 HG3 0.09 0.14 0.16 -0.04 1.46 1.81 1hwoA1 LYS 238 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1hwoA1 LYS 238 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 1hwoA1 LYS 238 HE2 0.05 0.08 0.01 -0.04 2.99 3.09 1hwoA1 LYS 238 HE3 0.01 -0.11 -0.19 -0.04 2.99 2.66 1hwoA1 ILE 239 H -0.09 0.11 -0.85 -0.55 8.25 6.87 1hwoA1 ILE 239 HA -0.10 0.21 1.01 -0.75 4.18 4.55 1hwoA1 ILE 239 HB -0.07 0.10 0.05 -0.04 1.89 1.93 1hwoA1 ILE 239 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.30 1hwoA1 ILE 239 HG13 -0.07 0.03 -0.29 -0.04 1.21 0.84 1hwoA1 ILE 239 HG23 -0.18 -0.03 -0.20 -0.04 0.93 0.48 1hwoA1 ILE 239 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.63 1hwoA1 THR 240 H -0.04 0.58 0.24 -0.55 8.28 8.51 1hwoA1 THR 240 HA -0.04 0.04 0.56 -0.75 4.39 4.20 1hwoA1 THR 240 HB 0.32 -0.03 0.14 -0.04 4.32 4.71 1hwoA1 THR 240 HG23 0.03 0.01 0.11 -0.04 1.22 1.33 1hwoA1 GLY 241 H -0.12 0.37 -0.13 -0.55 8.43 8.00 1hwoA1 GLY 241 HA2 -0.40 0.22 0.36 -0.51 4.01 3.67 1hwoA1 GLY 241 HA3 -0.05 -0.10 0.28 -0.51 4.01 3.62 1hwoA1 ILE 242 H 0.11 -0.06 -0.39 -0.55 8.25 7.36 1hwoA1 ILE 242 HA -0.04 0.33 0.59 -0.75 4.18 4.30 1hwoA1 ILE 242 HB 0.13 -0.07 0.04 -0.04 1.89 1.95 1hwoA1 ILE 242 HG12 0.09 -0.03 -0.17 -0.04 1.49 1.33 1hwoA1 ILE 242 HG13 -0.10 0.04 0.26 -0.04 1.21 1.36 1hwoA1 ILE 242 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.90 1hwoA1 ILE 242 HD13 0.12 0.05 0.01 -0.04 0.88 1.02 1hwoA1 ALA 243 H -0.04 0.32 0.43 -0.55 8.40 8.56 1hwoA1 ALA 243 HA 0.11 0.06 0.61 -0.75 4.34 4.37 1hwoA1 ALA 243 HB3 0.05 0.04 0.00 -0.04 1.41 1.46 1hwoA1 ILE 244 H 0.03 0.06 0.26 -0.55 8.25 8.04 1hwoA1 ILE 244 HA 0.07 0.24 0.79 -0.75 4.18 4.53 1hwoA1 ILE 244 HB 0.02 -0.14 0.09 -0.04 1.89 1.81 1hwoA1 ILE 244 HG12 0.00 0.10 -0.45 -0.04 1.49 1.11 1hwoA1 ILE 244 HG13 -0.00 -0.04 -0.21 -0.04 1.21 0.92 1hwoA1 ILE 244 HG23 0.35 -0.02 -0.28 -0.04 0.93 0.93 1hwoA1 ILE 244 HD13 0.04 0.01 0.05 -0.04 0.88 0.94 1hwoA1 LEU 245 H 0.05 0.67 0.23 -0.55 8.37 8.77 1hwoA1 LEU 245 HA -0.05 0.09 0.98 -0.75 4.35 4.62 1hwoA1 LEU 245 HB2 -0.12 0.01 -0.02 -0.04 1.64 1.46 1hwoA1 LEU 245 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 1hwoA1 LEU 245 HG 0.02 0.04 -0.25 -0.04 1.64 1.41 1hwoA1 LEU 245 HD13 -0.04 0.00 -0.21 -0.04 0.93 0.63 1hwoA1 LEU 245 HD23 0.08 0.00 -0.23 -0.04 0.89 0.70 1hwoA1 LEU 246 H -0.70 0.12 0.14 -0.55 8.37 7.38 1hwoA1 LEU 246 HA -0.30 0.15 0.72 -0.75 4.35 4.16 1hwoA1 LEU 246 HB2 -1.87 0.01 0.03 -0.04 1.64 -0.23 1hwoA1 LEU 246 HB3 -1.65 -0.05 0.05 -0.04 1.64 -0.05 1hwoA1 LEU 246 HG -0.40 0.21 -0.44 -0.04 1.64 0.97 1hwoA1 LEU 246 HD13 -0.19 -0.05 0.12 -0.04 0.93 0.76 1hwoA1 LEU 246 HD23 -0.47 -0.05 -0.03 -0.04 0.89 0.30 1hwoA1 PHE 247 H -0.03 0.24 0.15 -0.55 8.34 8.15 1hwoA1 PHE 247 HA -0.19 0.04 0.41 -0.75 4.62 4.13 1hwoA1 PHE 247 HB2 -0.10 0.33 0.05 -0.04 3.15 3.39 1hwoA1 PHE 247 HB3 -0.10 -0.03 0.07 -0.04 3.06 2.96 1hwoA1 PHE 247 HD2 0.02 0.04 -0.16 -0.04 7.28 7.14 1hwoA1 PHE 247 HE2 0.11 -0.01 -0.20 -0.04 7.38 7.24 1hwoA1 PHE 247 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 1hwoA1 ARG 248 H -1.01 0.02 0.20 -0.55 8.46 7.12 1hwoA1 ARG 248 HA -0.35 0.11 0.65 -0.75 4.34 3.99 1hwoA1 ARG 248 HB2 -0.32 -0.01 -0.04 -0.04 1.90 1.50 1hwoA1 ARG 248 HB3 -0.25 -0.04 -0.01 -0.04 1.80 1.46 1hwoA1 ARG 248 HG2 -0.28 0.13 -0.37 -0.04 1.67 1.12 1hwoA1 ARG 248 HG3 -0.20 -0.03 0.03 -0.04 1.67 1.42 1hwoA1 ARG 248 HD2 -0.16 0.04 0.24 -0.04 3.22 3.29 1hwoA1 ARG 248 HD3 -0.15 -0.05 0.06 -0.04 3.22 3.05 1hwoA1 CYS 249 H -0.64 0.19 0.24 -0.55 8.50 7.74 1hwoA1 CYS 249 HA -0.31 0.13 0.66 -0.75 4.58 4.30 1hwoA1 CYS 249 HB2 -0.11 0.03 0.08 -0.04 2.97 2.93 1hwoA1 CYS 249 HB3 -0.19 -0.04 -0.26 -0.04 2.97 2.44 1hwoA1 VAL 250 H -0.01 0.16 0.14 -0.55 8.24 7.98 1hwoA1 VAL 250 HA 0.27 0.18 0.94 -0.75 4.13 4.76 1hwoA1 VAL 250 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1hwoA1 VAL 250 HG13 0.35 -0.01 -0.08 -0.04 0.97 1.18 1hwoA1 VAL 250 HG23 0.01 0.09 -0.08 -0.04 0.95 0.93 1hwoA1 ALA 251 H -0.08 0.06 0.13 -0.55 8.40 7.97 1hwoA1 ALA 251 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1hwoA1 ALA 251 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 1hwoA1 THR 252 H -0.01 0.08 0.09 -0.55 8.28 7.89 1hwoA1 THR 252 HA -0.02 0.25 0.77 -0.75 4.39 4.63 1hwoA1 THR 252 HB -0.01 -0.01 0.08 -0.04 4.32 4.33 1hwoA1 THR 252 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15