============================================================================= 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. TRP 4 1.040 37.390 53.337 48.675 -99.200 -91.000 TRP6 4 1.020 36.042 53.993 46.846 -99.200 -91.000 TYR 10 0.840 47.711 46.726 56.488 -99.200 -91.000 HIS 37 0.900 38.715 46.590 31.202 -99.200 -91.000 PHE 46 1.000 35.823 35.889 47.622 -99.200 -91.000 TYR 68 0.840 46.309 39.014 38.265 -99.200 -91.000 TRP 72 1.040 45.237 35.660 41.418 -99.200 -91.000 TRP6 72 1.020 46.278 35.494 43.537 -99.200 -91.000 HIS 92 0.900 41.845 40.776 24.918 -99.200 -91.000 TYR 128 0.840 34.835 20.307 27.758 -99.200 -91.000 PHE 131 1.000 32.700 23.273 32.802 -99.200 -91.000 PHE 133 1.000 34.737 29.137 41.861 -99.200 -91.000 PHE 135 1.000 35.738 35.473 37.763 -99.200 -91.000 TYR 146 0.840 28.347 35.193 28.493 -99.200 -91.000 PHE 147 1.000 21.517 32.367 36.649 -99.200 -91.000 TRP 149 1.040 24.853 28.770 27.013 -99.200 -91.000 TRP6 149 1.020 24.734 26.528 26.274 -99.200 -91.000 PHE 187 1.000 24.482 37.199 36.904 -99.200 -91.000 TYR 188 0.840 22.357 42.142 41.041 -99.200 -91.000 TYR 210 0.840 30.061 51.730 44.834 -99.200 -91.000 PHE 213 1.000 32.031 38.937 45.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3duwA1 ILE 4 HA -0.35 -0.05 0.19 -0.75 4.18 3.22 3duwA1 ILE 4 HB -0.11 0.02 0.01 -0.04 1.89 1.78 3duwA1 ILE 4 HG12 0.14 -0.06 0.06 -0.04 1.49 1.59 3duwA1 ILE 4 HG13 -0.24 0.01 0.06 -0.04 1.21 1.00 3duwA1 ILE 4 HG23 0.10 0.01 -0.06 -0.04 0.93 0.94 3duwA1 ILE 4 HD13 0.06 0.03 0.02 -0.04 0.88 0.94 3duwA1 GLU 5 H -0.23 0.27 0.12 -0.55 8.60 8.22 3duwA1 GLU 5 HA -0.04 0.10 0.43 -0.75 4.29 4.02 3duwA1 GLU 5 HB2 -0.11 -0.02 0.12 -0.04 2.09 2.04 3duwA1 GLU 5 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 3duwA1 GLU 5 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 3duwA1 GLU 5 HG3 -0.11 0.02 0.12 -0.04 2.34 2.32 3duwA1 THR 6 H -0.24 0.17 -0.07 -0.55 8.28 7.59 3duwA1 THR 6 HA -0.02 0.12 0.44 -0.75 4.39 4.18 3duwA1 THR 6 HB -0.21 -0.01 0.05 -0.04 4.32 4.11 3duwA1 THR 6 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 3duwA1 TRP 7 H -0.21 0.14 -0.26 -0.55 7.97 7.10 3duwA1 TRP 7 HA 0.01 0.08 0.30 -0.75 4.62 4.25 3duwA1 TRP 7 HB2 0.02 0.18 0.00 -0.04 3.23 3.39 3duwA1 TRP 7 HB3 0.02 -0.11 -0.06 -0.04 3.23 3.05 3duwA1 TRP 7 HD1 -0.00 -0.00 -0.11 -0.04 7.22 7.06 3duwA1 TRP 7 HE1 -0.04 0.05 -0.03 -0.04 10.20 10.14 3duwA1 TRP 7 HE3 0.04 0.05 0.04 -0.04 7.59 7.68 3duwA1 TRP 7 HZ2 -0.11 0.04 -0.01 -0.04 7.44 7.32 3duwA1 TRP 7 HZ3 0.08 -0.06 0.03 -0.04 7.13 7.13 3duwA1 TRP 7 HH2 -0.04 0.03 0.01 -0.04 7.19 7.15 3duwA1 THR 8 H 0.15 0.61 -0.36 -0.55 8.28 8.14 3duwA1 THR 8 HA 0.13 -0.10 0.38 -0.75 4.39 4.05 3duwA1 THR 8 HB 0.06 0.12 0.14 -0.04 4.32 4.60 3duwA1 THR 8 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 3duwA1 ALA 9 H 0.07 0.53 -0.12 -0.55 8.40 8.32 3duwA1 ALA 9 HA 0.07 0.03 0.45 -0.75 4.34 4.13 3duwA1 ALA 9 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 3duwA1 VAL 10 H 0.12 0.58 -0.15 -0.55 8.24 8.23 3duwA1 VAL 10 HA 0.11 0.06 0.48 -0.75 4.13 4.03 3duwA1 VAL 10 HB 0.14 0.05 0.12 -0.04 2.12 2.40 3duwA1 VAL 10 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 3duwA1 VAL 10 HG23 0.08 0.05 0.01 -0.04 0.95 1.05 3duwA1 ASP 11 H 0.12 0.51 -0.13 -0.55 8.40 8.35 3duwA1 ASP 11 HA 0.08 0.02 0.47 -0.75 4.63 4.44 3duwA1 ASP 11 HB2 0.10 0.17 0.28 -0.04 2.71 3.22 3duwA1 ASP 11 HB3 0.07 -0.01 0.06 -0.04 2.70 2.77 3duwA1 GLN 12 H 0.10 0.50 -0.25 -0.55 8.47 8.27 3duwA1 GLN 12 HA 0.06 -0.01 0.44 -0.75 4.36 4.09 3duwA1 GLN 12 HB2 0.07 0.04 0.13 -0.04 2.15 2.35 3duwA1 GLN 12 HB3 0.09 0.15 0.16 -0.04 2.02 2.38 3duwA1 GLN 12 HG2 0.06 -0.01 -0.00 -0.04 2.40 2.41 3duwA1 GLN 12 HG3 0.06 0.00 -0.10 -0.04 2.39 2.31 3duwA1 GLN 12 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 3duwA1 GLN 12 HE22 0.04 0.01 0.04 -0.04 7.69 7.74 3duwA1 TYR 13 H 0.20 0.46 -0.18 -0.55 8.29 8.21 3duwA1 TYR 13 HA 0.03 0.03 0.46 -0.75 4.56 4.32 3duwA1 TYR 13 HB2 0.03 0.01 0.14 -0.04 3.06 3.19 3duwA1 TYR 13 HB3 0.03 0.14 0.25 -0.04 2.98 3.35 3duwA1 TYR 13 HD2 0.02 0.00 -0.03 -0.04 7.15 7.10 3duwA1 TYR 13 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 3duwA1 VAL 14 H 0.16 0.59 -0.01 -0.55 8.24 8.43 3duwA1 VAL 14 HA -0.11 0.03 0.38 -0.75 4.13 3.68 3duwA1 VAL 14 HB 0.05 0.00 0.18 -0.04 2.12 2.31 3duwA1 VAL 14 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3duwA1 VAL 14 HG23 0.14 0.05 0.05 -0.04 0.95 1.15 3duwA1 SER 15 H 0.02 0.61 -0.14 -0.55 8.46 8.40 3duwA1 SER 15 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 3duwA1 SER 15 HB2 0.04 -0.10 0.11 -0.04 3.95 3.96 3duwA1 SER 15 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 3duwA1 ASP 16 H -0.03 0.59 -0.11 -0.55 8.40 8.30 3duwA1 ASP 16 HA -0.01 -0.00 0.35 -0.75 4.63 4.21 3duwA1 ASP 16 HB2 -0.08 0.08 0.22 -0.04 2.71 2.89 3duwA1 ASP 16 HB3 -0.04 -0.06 -0.01 -0.04 2.70 2.56 3duwA1 VAL 17 H -0.23 0.47 -0.20 -0.55 8.24 7.73 3duwA1 VAL 17 HA -0.10 0.10 0.63 -0.75 4.13 4.01 3duwA1 VAL 17 HB -0.16 -0.04 0.01 -0.04 2.12 1.88 3duwA1 VAL 17 HG13 -0.45 0.00 0.00 -0.04 0.97 0.49 3duwA1 VAL 17 HG23 -0.35 0.06 0.06 -0.04 0.95 0.67 3duwA1 LEU 18 H -0.08 0.59 0.04 -0.55 8.37 8.37 3duwA1 LEU 18 HA -0.02 0.16 0.77 -0.75 4.35 4.51 3duwA1 LEU 18 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 3duwA1 LEU 18 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 3duwA1 LEU 18 HG -0.06 -0.01 0.03 -0.04 1.64 1.56 3duwA1 LEU 18 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.86 3duwA1 LEU 18 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 3duwA1 ILE 19 H 0.01 0.57 -0.13 -0.55 8.25 8.14 3duwA1 ILE 19 HA 0.08 0.21 1.01 -0.75 4.18 4.73 3duwA1 ILE 19 HB 0.09 0.00 0.15 -0.04 1.89 2.09 3duwA1 ILE 19 HG12 0.09 0.11 -0.19 -0.04 1.49 1.45 3duwA1 ILE 19 HG13 0.03 -0.05 -0.30 -0.04 1.21 0.84 3duwA1 ILE 19 HG23 0.29 0.01 -0.12 -0.04 0.93 1.07 3duwA1 ILE 19 HD13 0.03 -0.05 -0.19 -0.04 0.88 0.62 3duwA1 PRO 20 HA 0.02 0.02 0.39 -0.51 4.44 4.36 3duwA1 PRO 20 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 3duwA1 PRO 20 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 3duwA1 PRO 20 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 3duwA1 PRO 20 HG3 0.01 0.06 0.00 -0.04 2.03 2.06 3duwA1 PRO 20 HD2 0.06 0.05 0.16 -0.04 3.68 3.90 3duwA1 PRO 20 HD3 0.04 0.33 -0.06 -0.04 3.65 3.91 3duwA1 LYS 21 H 0.01 0.07 0.17 -0.55 8.42 8.12 3duwA1 LYS 21 HA 0.03 0.03 0.39 -0.75 4.32 4.01 3duwA1 LYS 21 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 3duwA1 LYS 21 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.68 3duwA1 LYS 21 HG2 0.01 0.07 0.12 -0.04 1.46 1.62 3duwA1 LYS 21 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3duwA1 LYS 21 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 3duwA1 LYS 21 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 3duwA1 LYS 21 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3duwA1 LYS 21 HE3 0.02 0.10 0.02 -0.04 2.99 3.08 3duwA1 ASP 22 H 0.02 0.14 0.08 -0.55 8.40 8.08 3duwA1 ASP 22 HA -0.04 0.20 0.86 -0.75 4.63 4.90 3duwA1 ASP 22 HB2 -0.07 0.30 -0.10 -0.04 2.71 2.80 3duwA1 ASP 22 HB3 -0.05 -0.10 0.18 -0.04 2.70 2.69 3duwA1 SER 23 H -0.02 0.30 0.05 -0.55 8.46 8.24 3duwA1 SER 23 HA -0.00 0.06 0.39 -0.75 4.49 4.18 3duwA1 SER 23 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 3duwA1 SER 23 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 3duwA1 THR 24 H -0.05 0.13 -0.21 -0.55 8.28 7.60 3duwA1 THR 24 HA -0.04 0.12 0.42 -0.75 4.39 4.15 3duwA1 THR 24 HB -0.11 -0.03 0.05 -0.04 4.32 4.19 3duwA1 THR 24 HG23 -0.08 0.03 -0.17 -0.04 1.22 0.95 3duwA1 LEU 25 H -0.08 0.17 -0.16 -0.55 8.37 7.74 3duwA1 LEU 25 HA -0.01 0.07 0.45 -0.75 4.35 4.11 3duwA1 LEU 25 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 3duwA1 LEU 25 HB3 0.18 -0.04 -0.01 -0.04 1.64 1.73 3duwA1 LEU 25 HG -0.36 0.01 -0.02 -0.04 1.64 1.22 3duwA1 LEU 25 HD13 -0.90 0.02 -0.05 -0.04 0.93 -0.04 3duwA1 LEU 25 HD23 -0.42 -0.00 -0.04 -0.04 0.89 0.39 3duwA1 GLU 26 H 0.01 0.41 -0.25 -0.55 8.60 8.23 3duwA1 GLU 26 HA 0.05 0.02 0.43 -0.75 4.29 4.03 3duwA1 GLU 26 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 3duwA1 GLU 26 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 3duwA1 GLU 26 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 3duwA1 GLU 26 HG3 0.04 0.08 -0.01 -0.04 2.34 2.41 3duwA1 GLU 27 H 0.00 0.55 -0.17 -0.55 8.60 8.43 3duwA1 GLU 27 HA 0.00 0.00 0.41 -0.75 4.29 3.95 3duwA1 GLU 27 HB2 -0.01 0.21 0.19 -0.04 2.09 2.44 3duwA1 GLU 27 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 3duwA1 GLU 27 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 3duwA1 GLU 27 HG3 -0.01 0.22 0.11 -0.04 2.34 2.62 3duwA1 VAL 28 H 0.02 0.46 -0.19 -0.55 8.24 7.98 3duwA1 VAL 28 HA 0.02 0.03 0.37 -0.75 4.13 3.81 3duwA1 VAL 28 HB 0.13 0.13 0.16 -0.04 2.12 2.50 3duwA1 VAL 28 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 3duwA1 VAL 28 HG23 -0.00 0.09 0.01 -0.04 0.95 1.00 3duwA1 LEU 29 H 0.05 0.54 -0.16 -0.55 8.37 8.26 3duwA1 LEU 29 HA -0.04 -0.05 0.43 -0.75 4.35 3.93 3duwA1 LEU 29 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 3duwA1 LEU 29 HB3 -0.07 -0.04 0.02 -0.04 1.64 1.50 3duwA1 LEU 29 HG -0.03 0.12 0.05 -0.04 1.64 1.74 3duwA1 LEU 29 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 3duwA1 LEU 29 HD23 -0.52 -0.03 -0.03 -0.04 0.89 0.27 3duwA1 GLN 30 H 0.00 0.52 -0.21 -0.55 8.47 8.24 3duwA1 GLN 30 HA -0.01 0.01 0.46 -0.75 4.36 4.06 3duwA1 GLN 30 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 3duwA1 GLN 30 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 3duwA1 GLN 30 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 3duwA1 GLN 30 HG3 0.00 0.14 0.07 -0.04 2.39 2.56 3duwA1 GLN 30 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 3duwA1 GLN 30 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 3duwA1 VAL 31 H -0.00 0.71 -0.06 -0.55 8.24 8.34 3duwA1 VAL 31 HA -0.01 0.02 0.46 -0.75 4.13 3.86 3duwA1 VAL 31 HB 0.00 0.11 0.15 -0.04 2.12 2.34 3duwA1 VAL 31 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 3duwA1 VAL 31 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 3duwA1 ASN 32 H -0.01 0.58 -0.11 -0.55 8.53 8.45 3duwA1 ASN 32 HA -0.04 -0.02 0.34 -0.75 4.76 4.29 3duwA1 ASN 32 HB2 -0.04 0.13 0.15 -0.04 2.88 3.08 3duwA1 ASN 32 HB3 -0.07 -0.05 -0.05 -0.04 2.79 2.58 3duwA1 ASN 32 HD21 0.04 -0.17 -0.07 -0.04 7.03 6.80 3duwA1 ASN 32 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 3duwA1 ALA 33 H -0.03 0.54 -0.23 -0.55 8.40 8.13 3duwA1 ALA 33 HA -0.04 0.07 0.41 -0.75 4.34 4.03 3duwA1 ALA 33 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 3duwA1 ALA 34 H -0.02 0.60 -0.08 -0.55 8.40 8.36 3duwA1 ALA 34 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3duwA1 ALA 34 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 3duwA1 ALA 35 H -0.02 0.45 -0.41 -0.55 8.40 7.88 3duwA1 ALA 35 HA -0.00 0.07 0.53 -0.75 4.34 4.18 3duwA1 ALA 35 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3duwA1 ASN 36 H -0.02 0.48 -0.70 -0.55 8.53 7.74 3duwA1 ASN 36 HA -0.02 0.10 0.30 -0.75 4.76 4.39 3duwA1 ASN 36 HB2 0.00 0.14 -0.09 -0.04 2.88 2.89 3duwA1 ASN 36 HB3 -0.00 -0.11 0.18 -0.04 2.79 2.82 3duwA1 ASN 36 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 3duwA1 ASN 36 HD22 0.00 -0.02 -0.15 -0.04 7.74 7.53 3duwA1 LEU 37 H -0.05 0.51 -0.19 -0.55 8.37 8.09 3duwA1 LEU 37 HA -0.08 0.02 0.45 -0.75 4.35 3.99 3duwA1 LEU 37 HB2 -0.13 -0.04 -0.08 -0.04 1.64 1.35 3duwA1 LEU 37 HB3 -0.28 -0.10 0.03 -0.04 1.64 1.25 3duwA1 LEU 37 HG -0.08 0.20 0.05 -0.04 1.64 1.76 3duwA1 LEU 37 HD13 -0.20 -0.05 -0.10 -0.04 0.93 0.54 3duwA1 LEU 37 HD23 -0.12 0.00 -0.12 -0.04 0.89 0.62 3duwA1 PRO 38 HA -0.22 0.12 0.42 -0.51 4.44 4.26 3duwA1 PRO 38 HB2 -0.80 -0.09 -0.01 -0.04 2.28 1.34 3duwA1 PRO 38 HB3 -0.63 0.05 0.06 -0.04 2.02 1.47 3duwA1 PRO 38 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.04 3duwA1 PRO 38 HG3 -0.07 0.13 0.08 -0.04 2.03 2.14 3duwA1 PRO 38 HD2 -0.14 -0.04 0.20 -0.04 3.68 3.66 3duwA1 PRO 38 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 3duwA1 ALA 39 H -0.21 0.18 0.07 -0.55 8.40 7.90 3duwA1 ALA 39 HA -0.09 0.09 0.52 -0.75 4.34 4.10 3duwA1 ALA 39 HB3 -0.03 0.03 0.15 -0.04 1.41 1.51 3duwA1 HIS 40 H -0.08 0.51 -0.29 -0.55 8.41 8.01 3duwA1 HIS 40 HA 0.01 0.25 0.81 -0.75 4.63 4.94 3duwA1 HIS 40 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.17 3duwA1 HIS 40 HB3 0.02 0.00 0.10 -0.04 3.20 3.27 3duwA1 HIS 40 HD2 0.01 0.22 -0.38 -0.04 6.97 6.78 3duwA1 HIS 40 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 3duwA1 ASP 41 H 0.02 0.06 -0.18 -0.55 8.40 7.75 3duwA1 ASP 41 HA 0.13 -0.03 0.40 -0.75 4.63 4.38 3duwA1 ASP 41 HB2 -0.19 0.17 -0.11 -0.04 2.71 2.53 3duwA1 ASP 41 HB3 0.07 -0.12 0.07 -0.04 2.70 2.68 3duwA1 VAL 42 H 0.26 -0.02 0.11 -0.55 8.24 8.04 3duwA1 VAL 42 HA 0.11 0.07 0.40 -0.75 4.13 3.95 3duwA1 VAL 42 HB 0.03 -0.06 -0.03 -0.04 2.12 2.02 3duwA1 VAL 42 HG13 0.22 0.02 -0.00 -0.04 0.97 1.16 3duwA1 VAL 42 HG23 0.21 0.00 -0.13 -0.04 0.95 0.99 3duwA1 SER 43 H 0.03 0.03 0.10 -0.55 8.46 8.07 3duwA1 SER 43 HA 0.04 0.24 0.43 -0.75 4.49 4.45 3duwA1 SER 43 HB2 0.02 0.06 0.13 -0.04 3.95 4.13 3duwA1 SER 43 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 3duwA1 PRO 44 HA 0.24 0.13 0.39 -0.51 4.44 4.69 3duwA1 PRO 44 HB2 0.10 0.02 0.05 -0.04 2.28 2.42 3duwA1 PRO 44 HB3 0.32 0.13 0.04 -0.04 2.02 2.48 3duwA1 PRO 44 HG2 0.14 0.10 0.05 -0.04 2.03 2.27 3duwA1 PRO 44 HG3 0.29 0.08 0.03 -0.04 2.03 2.39 3duwA1 PRO 44 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 3duwA1 PRO 44 HD3 0.07 0.18 0.17 -0.04 3.65 4.03 3duwA1 THR 45 H -0.04 0.10 -0.14 -0.55 8.28 7.65 3duwA1 THR 45 HA -0.17 0.20 0.39 -0.75 4.39 4.06 3duwA1 THR 45 HB -0.06 0.09 -0.02 -0.04 4.32 4.28 3duwA1 THR 45 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18 3duwA1 GLN 46 H -0.14 -0.00 -0.39 -0.55 8.47 7.39 3duwA1 GLN 46 HA -0.19 0.14 0.45 -0.75 4.36 3.99 3duwA1 GLN 46 HB2 -0.09 -0.00 0.05 -0.04 2.15 2.07 3duwA1 GLN 46 HB3 -0.14 0.05 -0.04 -0.04 2.02 1.86 3duwA1 GLN 46 HG2 -0.17 0.09 -0.04 -0.04 2.40 2.24 3duwA1 GLN 46 HG3 -0.10 -0.07 -0.04 -0.04 2.39 2.15 3duwA1 GLN 46 HE21 0.00 0.02 -0.09 -0.04 6.97 6.86 3duwA1 GLN 46 HE22 -0.04 0.05 -0.11 -0.04 7.69 7.54 3duwA1 GLY 47 H -0.44 0.58 -0.23 -0.55 8.43 7.79 3duwA1 GLY 47 HA2 -0.57 -0.01 0.37 -0.51 4.01 3.29 3duwA1 GLY 47 HA3 -1.76 0.09 0.22 -0.51 4.01 2.04 3duwA1 LYS 48 H -1.12 0.50 -0.22 -0.55 8.42 7.02 3duwA1 LYS 48 HA -0.59 0.08 0.39 -0.75 4.32 3.45 3duwA1 LYS 48 HB2 -0.68 0.04 0.06 -0.04 1.87 1.25 3duwA1 LYS 48 HB3 -0.31 0.03 0.03 -0.04 1.79 1.50 3duwA1 LYS 48 HG2 -0.08 -0.01 -0.11 -0.04 1.46 1.22 3duwA1 LYS 48 HG3 0.05 -0.00 0.06 -0.04 1.46 1.52 3duwA1 LYS 48 HD2 0.15 -0.02 -0.02 -0.04 1.69 1.76 3duwA1 LYS 48 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 3duwA1 LYS 48 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.94 3duwA1 LYS 48 HE3 0.12 -0.01 0.01 -0.04 2.99 3.07 3duwA1 PHE 49 H -0.20 0.31 -0.40 -0.55 8.34 7.49 3duwA1 PHE 49 HA -0.16 0.04 0.39 -0.75 4.62 4.14 3duwA1 PHE 49 HB2 -0.21 0.02 0.11 -0.04 3.15 3.04 3duwA1 PHE 49 HB3 -0.30 0.11 0.16 -0.04 3.06 2.98 3duwA1 PHE 49 HD2 -0.22 0.00 -0.11 -0.04 7.28 6.91 3duwA1 PHE 49 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.17 3duwA1 PHE 49 HZ 0.13 0.04 -0.08 -0.04 7.32 7.37 3duwA1 LEU 50 H -0.19 0.46 -0.23 -0.55 8.37 7.87 3duwA1 LEU 50 HA -0.19 0.02 0.35 -0.75 4.35 3.78 3duwA1 LEU 50 HB2 -0.26 0.14 0.09 -0.04 1.64 1.57 3duwA1 LEU 50 HB3 -0.27 -0.02 -0.10 -0.04 1.64 1.21 3duwA1 LEU 50 HG -0.20 0.10 0.00 -0.04 1.64 1.50 3duwA1 LEU 50 HD13 -0.73 -0.04 -0.08 -0.04 0.93 0.04 3duwA1 LEU 50 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.57 3duwA1 GLN 51 H -0.17 0.47 -0.19 -0.55 8.47 8.04 3duwA1 GLN 51 HA -0.11 0.08 0.33 -0.75 4.36 3.91 3duwA1 GLN 51 HB2 0.29 -0.03 0.04 -0.04 2.15 2.40 3duwA1 GLN 51 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 3duwA1 GLN 51 HG2 0.02 -0.02 -0.26 -0.04 2.40 2.10 3duwA1 GLN 51 HG3 0.03 0.09 -0.15 -0.04 2.39 2.32 3duwA1 GLN 51 HE21 0.25 -0.05 -0.04 -0.04 6.97 7.09 3duwA1 GLN 51 HE22 0.17 0.00 -0.05 -0.04 7.69 7.77 3duwA1 LEU 52 H -0.16 0.63 -0.15 -0.55 8.37 8.14 3duwA1 LEU 52 HA -0.09 0.05 0.45 -0.75 4.35 4.00 3duwA1 LEU 52 HB2 -0.22 0.07 0.15 -0.04 1.64 1.60 3duwA1 LEU 52 HB3 -0.12 -0.06 0.02 -0.04 1.64 1.45 3duwA1 LEU 52 HG -0.06 0.10 0.07 -0.04 1.64 1.71 3duwA1 LEU 52 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.76 3duwA1 LEU 52 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 3duwA1 LEU 53 H -0.36 0.56 -0.18 -0.55 8.37 7.84 3duwA1 LEU 53 HA -0.15 0.00 0.41 -0.75 4.35 3.85 3duwA1 LEU 53 HB2 -0.59 0.05 0.09 -0.04 1.64 1.15 3duwA1 LEU 53 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 3duwA1 LEU 53 HG 0.23 0.01 -0.07 -0.04 1.64 1.77 3duwA1 LEU 53 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3duwA1 LEU 53 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 3duwA1 VAL 54 H -0.29 0.56 -0.20 -0.55 8.24 7.75 3duwA1 VAL 54 HA -0.32 -0.05 0.41 -0.75 4.13 3.42 3duwA1 VAL 54 HB -0.28 0.21 0.19 -0.04 2.12 2.20 3duwA1 VAL 54 HG13 -0.19 0.04 -0.28 -0.04 0.97 0.50 3duwA1 VAL 54 HG23 -0.99 -0.01 -0.03 -0.04 0.95 -0.12 3duwA1 GLN 55 H -0.12 0.42 -0.15 -0.55 8.47 8.07 3duwA1 GLN 55 HA -0.05 0.13 0.49 -0.75 4.36 4.18 3duwA1 GLN 55 HB2 -0.06 0.03 0.18 -0.04 2.15 2.26 3duwA1 GLN 55 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 3duwA1 GLN 55 HG2 -0.05 0.22 0.14 -0.04 2.40 2.67 3duwA1 GLN 55 HG3 -0.07 0.26 0.18 -0.04 2.39 2.72 3duwA1 GLN 55 HE21 -0.01 -0.10 -0.00 -0.04 6.97 6.81 3duwA1 GLN 55 HE22 -0.03 0.16 0.04 -0.04 7.69 7.82 3duwA1 ILE 56 H -0.06 0.55 -0.08 -0.55 8.25 8.12 3duwA1 ILE 56 HA -0.02 -0.01 0.40 -0.75 4.18 3.80 3duwA1 ILE 56 HB -0.03 0.07 0.18 -0.04 1.89 2.06 3duwA1 ILE 56 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.38 3duwA1 ILE 56 HG13 -0.06 0.21 0.09 -0.04 1.21 1.42 3duwA1 ILE 56 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3duwA1 ILE 56 HD13 -0.06 -0.05 -0.08 -0.04 0.88 0.65 3duwA1 GLN 57 H 0.02 0.51 -0.14 -0.55 8.47 8.30 3duwA1 GLN 57 HA 0.04 0.05 0.53 -0.75 4.36 4.23 3duwA1 GLN 57 HB2 0.12 -0.04 0.11 -0.04 2.15 2.30 3duwA1 GLN 57 HB3 0.13 0.01 0.13 -0.04 2.02 2.24 3duwA1 GLN 57 HG2 0.09 -0.04 -0.39 -0.04 2.40 2.02 3duwA1 GLN 57 HG3 0.08 0.02 0.07 -0.04 2.39 2.52 3duwA1 GLN 57 HE21 0.11 0.22 0.32 -0.04 6.97 7.58 3duwA1 GLN 57 HE22 0.09 0.05 0.07 -0.04 7.69 7.86 3duwA1 GLY 58 H -0.00 0.33 -0.34 -0.55 8.43 7.87 3duwA1 GLY 58 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 3duwA1 GLY 58 HA3 0.01 -0.00 0.49 -0.51 4.01 4.00 3duwA1 ALA 59 H 0.00 0.35 0.01 -0.55 8.40 8.22 3duwA1 ALA 59 HA 0.07 0.03 0.32 -0.75 4.34 4.01 3duwA1 ALA 59 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.35 3duwA1 ARG 60 H 0.06 -0.00 0.22 -0.55 8.46 8.19 3duwA1 ARG 60 HA 0.02 0.13 0.92 -0.75 4.34 4.66 3duwA1 ARG 60 HB2 0.02 0.12 -0.04 -0.04 1.90 1.96 3duwA1 ARG 60 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 3duwA1 ARG 60 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 3duwA1 ARG 60 HG3 0.02 -0.09 0.05 -0.04 1.67 1.60 3duwA1 ARG 60 HD2 0.01 -0.09 -0.05 -0.04 3.22 3.05 3duwA1 ARG 60 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3duwA1 ASN 61 H 0.11 -0.05 0.14 -0.55 8.53 8.18 3duwA1 ASN 61 HA 0.14 0.25 0.95 -0.75 4.76 5.36 3duwA1 ASN 61 HB2 0.03 0.01 -0.11 -0.04 2.88 2.77 3duwA1 ASN 61 HB3 0.07 -0.03 0.28 -0.04 2.79 3.07 3duwA1 ASN 61 HD21 -0.79 0.02 -0.21 -0.04 7.03 6.00 3duwA1 ASN 61 HD22 -0.41 0.43 -0.52 -0.04 7.74 7.20 3duwA1 ILE 62 H 0.17 0.80 0.31 -0.55 8.25 8.98 3duwA1 ILE 62 HA 0.25 0.26 1.03 -0.75 4.18 4.97 3duwA1 ILE 62 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 3duwA1 ILE 62 HG12 0.05 -0.01 -0.15 -0.04 1.49 1.33 3duwA1 ILE 62 HG13 0.05 -0.03 -0.25 -0.04 1.21 0.93 3duwA1 ILE 62 HG23 0.13 -0.02 -0.26 -0.04 0.93 0.74 3duwA1 ILE 62 HD13 -0.16 -0.00 -0.23 -0.04 0.88 0.45 3duwA1 LEU 63 H 0.04 0.70 0.45 -0.55 8.37 9.00 3duwA1 LEU 63 HA -0.40 0.28 1.07 -0.75 4.35 4.54 3duwA1 LEU 63 HB2 -2.14 0.08 -0.01 -0.04 1.64 -0.46 3duwA1 LEU 63 HB3 -0.45 0.01 0.16 -0.04 1.64 1.32 3duwA1 LEU 63 HG -0.32 -0.13 -0.36 -0.04 1.64 0.79 3duwA1 LEU 63 HD13 -0.57 0.03 -0.03 -0.04 0.93 0.33 3duwA1 LEU 63 HD23 -0.37 0.01 -0.12 -0.04 0.89 0.37 3duwA1 GLU 64 H -0.13 0.76 0.41 -0.55 8.60 9.10 3duwA1 GLU 64 HA 0.05 0.24 1.06 -0.75 4.29 4.89 3duwA1 GLU 64 HB2 0.14 0.05 -0.12 -0.04 2.09 2.11 3duwA1 GLU 64 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3duwA1 GLU 64 HG2 0.02 -0.13 -0.55 -0.04 2.34 1.64 3duwA1 GLU 64 HG3 0.22 0.08 -0.09 -0.04 2.34 2.51 3duwA1 ILE 65 H -0.17 0.78 0.31 -0.55 8.25 8.62 3duwA1 ILE 65 HA -0.24 0.07 0.99 -0.75 4.18 4.24 3duwA1 ILE 65 HB -0.38 -0.11 0.25 -0.04 1.89 1.61 3duwA1 ILE 65 HG12 -0.32 0.05 -0.17 -0.04 1.49 1.01 3duwA1 ILE 65 HG13 -0.23 0.10 -0.26 -0.04 1.21 0.78 3duwA1 ILE 65 HG23 -0.80 -0.03 -0.04 -0.04 0.93 0.02 3duwA1 ILE 65 HD13 -0.32 0.01 -0.10 -0.04 0.88 0.43 3duwA1 GLY 66 H -0.13 0.55 0.19 -0.55 8.43 8.49 3duwA1 GLY 66 HA2 -0.05 -0.16 0.45 -0.51 4.01 3.73 3duwA1 GLY 66 HA3 -0.10 0.36 0.61 -0.51 4.01 4.37 3duwA1 THR 67 H 0.01 0.08 0.13 -0.55 8.28 7.95 3duwA1 THR 67 HA 0.05 0.20 0.56 -0.75 4.39 4.45 3duwA1 THR 67 HB 0.04 0.02 -0.19 -0.04 4.32 4.15 3duwA1 THR 67 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 3duwA1 LEU 68 H 0.09 -0.01 0.02 -0.55 8.37 7.93 3duwA1 LEU 68 HA -0.03 0.02 0.33 -0.75 4.35 3.92 3duwA1 LEU 68 HB2 0.05 0.08 -0.20 -0.04 1.64 1.53 3duwA1 LEU 68 HB3 0.04 -0.20 0.30 -0.04 1.64 1.73 3duwA1 LEU 68 HG -0.13 0.05 0.03 -0.04 1.64 1.55 3duwA1 LEU 68 HD13 -0.25 0.02 0.03 -0.04 0.93 0.69 3duwA1 LEU 68 HD23 0.02 0.05 -0.10 -0.04 0.89 0.82 3duwA1 GLY 69 H 0.02 0.07 0.26 -0.55 8.43 8.23 3duwA1 GLY 69 HA2 -0.00 0.27 0.78 -0.51 4.01 4.54 3duwA1 GLY 69 HA3 -0.00 0.05 0.29 -0.51 4.01 3.83 3duwA1 GLY 70 H 0.07 0.66 0.04 -0.55 8.43 8.65 3duwA1 GLY 70 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 3duwA1 GLY 70 HA3 0.04 0.23 0.46 -0.51 4.01 4.24 3duwA1 TYR 71 H 0.21 0.03 -0.14 -0.55 8.29 7.84 3duwA1 TYR 71 HA 0.04 0.18 0.37 -0.75 4.56 4.40 3duwA1 TYR 71 HB2 0.07 0.04 0.02 -0.04 3.06 3.14 3duwA1 TYR 71 HB3 0.12 -0.13 0.12 -0.04 2.98 3.04 3duwA1 TYR 71 HD2 0.13 -0.06 -0.10 -0.04 7.15 7.08 3duwA1 TYR 71 HE2 0.18 0.04 -0.23 -0.04 6.85 6.80 3duwA1 SER 72 H 0.29 0.08 -0.02 -0.55 8.46 8.27 3duwA1 SER 72 HA 0.22 0.10 0.38 -0.75 4.49 4.44 3duwA1 SER 72 HB2 0.14 0.10 -0.04 -0.04 3.95 4.10 3duwA1 SER 72 HB3 0.29 -0.08 0.08 -0.04 3.93 4.18 3duwA1 THR 73 H 0.11 -0.05 -0.51 -0.55 8.28 7.29 3duwA1 THR 73 HA 0.06 0.07 0.21 -0.75 4.39 3.97 3duwA1 THR 73 HB 0.02 0.20 -0.07 -0.04 4.32 4.42 3duwA1 THR 73 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 3duwA1 ILE 74 H -0.04 0.47 -0.30 -0.55 8.25 7.83 3duwA1 ILE 74 HA -0.10 0.07 0.38 -0.75 4.18 3.78 3duwA1 ILE 74 HB -0.30 0.07 0.11 -0.04 1.89 1.73 3duwA1 ILE 74 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 3duwA1 ILE 74 HG13 -0.06 0.05 -0.02 -0.04 1.21 1.14 3duwA1 ILE 74 HG23 -0.35 0.00 -0.17 -0.04 0.93 0.37 3duwA1 ILE 74 HD13 -0.08 -0.03 -0.20 -0.04 0.88 0.52 3duwA1 TRP 75 H -0.02 0.29 -0.20 -0.55 7.97 7.49 3duwA1 TRP 75 HA -0.16 0.06 0.32 -0.75 4.62 4.08 3duwA1 TRP 75 HB2 -0.20 0.03 0.14 -0.04 3.23 3.16 3duwA1 TRP 75 HB3 -0.18 0.15 -0.06 -0.04 3.23 3.10 3duwA1 TRP 75 HD1 -0.62 0.03 -0.15 -0.04 7.22 6.44 3duwA1 TRP 75 HE1 -0.72 -0.05 -0.11 -0.04 10.20 9.28 3duwA1 TRP 75 HE3 -0.12 0.07 -0.11 -0.04 7.59 7.39 3duwA1 TRP 75 HZ2 0.01 -0.07 -0.02 -0.04 7.44 7.31 3duwA1 TRP 75 HZ3 -0.06 0.08 -0.04 -0.04 7.13 7.06 3duwA1 TRP 75 HH2 -0.03 0.05 -0.05 -0.04 7.19 7.13 3duwA1 LEU 76 H 0.05 0.49 -0.24 -0.55 8.37 8.12 3duwA1 LEU 76 HA -0.13 0.05 0.26 -0.75 4.35 3.78 3duwA1 LEU 76 HB2 -0.02 0.05 0.03 -0.04 1.64 1.65 3duwA1 LEU 76 HB3 -0.11 0.01 -0.15 -0.04 1.64 1.35 3duwA1 LEU 76 HG -0.10 0.04 -0.09 -0.04 1.64 1.45 3duwA1 LEU 76 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 3duwA1 LEU 76 HD23 -0.30 0.01 -0.17 -0.04 0.89 0.38 3duwA1 ALA 77 H -0.04 0.60 -0.14 -0.55 8.40 8.28 3duwA1 ALA 77 HA -0.04 0.03 0.25 -0.75 4.34 3.83 3duwA1 ALA 77 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 3duwA1 ARG 78 H -0.07 0.46 -0.36 -0.55 8.46 7.93 3duwA1 ARG 78 HA -0.07 0.08 0.42 -0.75 4.34 4.03 3duwA1 ARG 78 HB2 -0.09 0.07 0.08 -0.04 1.90 1.92 3duwA1 ARG 78 HB3 -0.08 -0.06 0.08 -0.04 1.80 1.70 3duwA1 ARG 78 HG2 -0.12 0.01 0.01 -0.04 1.67 1.52 3duwA1 ARG 78 HG3 -0.16 0.08 0.02 -0.04 1.67 1.57 3duwA1 ARG 78 HD2 -0.43 -0.07 -0.14 -0.04 3.22 2.54 3duwA1 ARG 78 HD3 -0.25 -0.02 -0.03 -0.04 3.22 2.88 3duwA1 GLY 79 H -0.06 0.36 -0.65 -0.55 8.43 7.53 3duwA1 GLY 79 HA2 -0.05 0.05 0.62 -0.51 4.01 4.12 3duwA1 GLY 79 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 3duwA1 LEU 80 H -0.05 0.34 -0.30 -0.55 8.37 7.81 3duwA1 LEU 80 HA -0.04 0.13 0.49 -0.75 4.35 4.17 3duwA1 LEU 80 HB2 -0.03 0.17 -0.04 -0.04 1.64 1.70 3duwA1 LEU 80 HB3 -0.02 -0.19 -0.02 -0.04 1.64 1.37 3duwA1 LEU 80 HG -0.05 0.06 -0.08 -0.04 1.64 1.52 3duwA1 LEU 80 HD13 -0.01 -0.03 -0.40 -0.04 0.93 0.45 3duwA1 LEU 80 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 3duwA1 SER 81 H -0.02 -0.00 0.05 -0.55 8.46 7.95 3duwA1 SER 81 HA -0.02 0.26 0.95 -0.75 4.49 4.93 3duwA1 SER 81 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.90 3duwA1 SER 81 HB3 -0.02 0.12 -0.12 -0.04 3.93 3.88 3duwA1 SER 82 H -0.01 0.10 0.13 -0.55 8.46 8.14 3duwA1 SER 82 HA -0.01 0.09 0.40 -0.75 4.49 4.22 3duwA1 SER 82 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.12 3duwA1 SER 82 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 3duwA1 GLY 83 H -0.00 0.11 0.07 -0.55 8.43 8.06 3duwA1 GLY 83 HA2 -0.00 0.26 0.81 -0.51 4.01 4.57 3duwA1 GLY 83 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 3duwA1 GLY 84 H 0.00 0.03 -0.69 -0.55 8.43 7.22 3duwA1 GLY 84 HA2 0.02 0.23 0.55 -0.51 4.01 4.30 3duwA1 GLY 84 HA3 0.01 -0.07 0.27 -0.51 4.01 3.71 3duwA1 ARG 85 H 0.05 0.50 0.33 -0.55 8.46 8.80 3duwA1 ARG 85 HA 0.04 0.31 0.89 -0.75 4.34 4.82 3duwA1 ARG 85 HB2 0.09 -0.03 0.05 -0.04 1.90 1.97 3duwA1 ARG 85 HB3 0.05 0.11 -0.10 -0.04 1.80 1.82 3duwA1 ARG 85 HG2 0.07 0.10 0.13 -0.04 1.67 1.94 3duwA1 ARG 85 HG3 0.15 -0.13 -0.06 -0.04 1.67 1.59 3duwA1 ARG 85 HD2 0.16 -0.04 -0.09 -0.04 3.22 3.21 3duwA1 ARG 85 HD3 0.07 0.04 -0.03 -0.04 3.22 3.25 3duwA1 VAL 86 H 0.05 0.75 0.41 -0.55 8.24 8.90 3duwA1 VAL 86 HA 0.08 0.22 0.99 -0.75 4.13 4.66 3duwA1 VAL 86 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 3duwA1 VAL 86 HG13 0.02 -0.05 -0.29 -0.04 0.97 0.62 3duwA1 VAL 86 HG23 0.00 0.01 -0.28 -0.04 0.95 0.65 3duwA1 VAL 87 H 0.02 0.78 0.34 -0.55 8.24 8.83 3duwA1 VAL 87 HA 0.02 0.21 1.00 -0.75 4.13 4.61 3duwA1 VAL 87 HB -0.14 0.01 0.20 -0.04 2.12 2.15 3duwA1 VAL 87 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.63 3duwA1 VAL 87 HG23 0.19 0.02 -0.12 -0.04 0.95 0.99 3duwA1 THR 88 H -0.03 0.73 0.34 -0.55 8.28 8.77 3duwA1 THR 88 HA -0.08 0.33 1.12 -0.75 4.39 5.01 3duwA1 THR 88 HB 0.00 0.03 -0.18 -0.04 4.32 4.13 3duwA1 THR 88 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 3duwA1 LEU 89 H -0.11 0.52 0.31 -0.55 8.37 8.54 3duwA1 LEU 89 HA -0.08 0.36 1.01 -0.75 4.35 4.88 3duwA1 LEU 89 HB2 -0.19 -0.20 0.21 -0.04 1.64 1.42 3duwA1 LEU 89 HB3 -0.15 0.02 0.00 -0.04 1.64 1.47 3duwA1 LEU 89 HG -0.21 0.20 -0.02 -0.04 1.64 1.57 3duwA1 LEU 89 HD13 -0.27 -0.01 -0.08 -0.04 0.93 0.53 3duwA1 LEU 89 HD23 -0.16 0.04 -0.31 -0.04 0.89 0.42 3duwA1 GLU 90 H -0.05 0.79 0.29 -0.55 8.60 9.08 3duwA1 GLU 90 HA -0.02 -0.06 0.97 -0.75 4.29 4.42 3duwA1 GLU 90 HB2 0.02 -0.07 -0.18 -0.04 2.09 1.82 3duwA1 GLU 90 HB3 0.01 0.15 -0.02 -0.04 1.99 2.08 3duwA1 GLU 90 HG2 0.10 0.12 -0.17 -0.04 2.34 2.34 3duwA1 GLU 90 HG3 0.03 0.12 -0.19 -0.04 2.34 2.25 3duwA1 ALA 91 H -0.02 0.06 0.19 -0.55 8.40 8.08 3duwA1 ALA 91 HA -0.03 0.12 0.39 -0.75 4.34 4.07 3duwA1 ALA 91 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3duwA1 SER 92 H -0.09 0.01 0.01 -0.55 8.46 7.84 3duwA1 SER 92 HA -0.12 0.18 0.68 -0.75 4.49 4.47 3duwA1 SER 92 HB2 -0.47 0.12 0.12 -0.04 3.95 3.68 3duwA1 SER 92 HB3 -0.56 -0.03 0.19 -0.04 3.93 3.49 3duwA1 GLU 93 H -0.05 0.25 0.22 -0.55 8.60 8.47 3duwA1 GLU 93 HA -0.01 0.12 0.37 -0.75 4.29 4.01 3duwA1 GLU 93 HB2 -0.02 0.05 0.17 -0.04 2.09 2.25 3duwA1 GLU 93 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3duwA1 GLU 93 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 3duwA1 GLU 93 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 3duwA1 LYS 94 H -0.02 0.06 -0.10 -0.55 8.42 7.81 3duwA1 LYS 94 HA 0.03 0.14 0.41 -0.75 4.32 4.15 3duwA1 LYS 94 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 3duwA1 LYS 94 HB3 0.04 -0.10 0.09 -0.04 1.79 1.78 3duwA1 LYS 94 HG2 0.13 0.00 -0.29 -0.04 1.46 1.27 3duwA1 LYS 94 HG3 0.05 0.03 0.00 -0.04 1.46 1.50 3duwA1 LYS 94 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 3duwA1 LYS 94 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 3duwA1 LYS 94 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 3duwA1 LYS 94 HE3 0.03 -0.04 0.01 -0.04 2.99 2.96 3duwA1 HIS 95 H 0.07 -0.03 -0.21 -0.55 8.41 7.70 3duwA1 HIS 95 HA 0.01 0.11 0.36 -0.75 4.63 4.35 3duwA1 HIS 95 HB2 0.00 -0.06 0.14 -0.04 3.26 3.30 3duwA1 HIS 95 HB3 0.01 0.14 0.08 -0.04 3.20 3.39 3duwA1 HIS 95 HD2 0.00 0.01 -0.05 -0.04 6.97 6.88 3duwA1 HIS 95 HE1 0.02 0.03 0.06 -0.04 7.75 7.81 3duwA1 ALA 96 H 0.07 0.60 -0.22 -0.55 8.40 8.31 3duwA1 ALA 96 HA 0.05 -0.04 0.27 -0.75 4.34 3.87 3duwA1 ALA 96 HB3 0.02 0.03 -0.02 -0.04 1.41 1.39 3duwA1 ASP 97 H 0.03 0.53 -0.15 -0.55 8.40 8.27 3duwA1 ASP 97 HA 0.02 0.04 0.49 -0.75 4.63 4.42 3duwA1 ASP 97 HB2 0.02 0.09 0.16 -0.04 2.71 2.93 3duwA1 ASP 97 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.66 3duwA1 ILE 98 H 0.04 0.51 -0.15 -0.55 8.25 8.10 3duwA1 ILE 98 HA 0.01 0.04 0.48 -0.75 4.18 3.96 3duwA1 ILE 98 HB 0.02 0.10 0.17 -0.04 1.89 2.14 3duwA1 ILE 98 HG12 0.01 -0.02 0.01 -0.04 1.49 1.46 3duwA1 ILE 98 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 3duwA1 ILE 98 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3duwA1 ILE 98 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3duwA1 ALA 99 H 0.03 0.67 -0.12 -0.55 8.40 8.44 3duwA1 ALA 99 HA 0.02 0.24 0.15 -0.75 4.34 3.99 3duwA1 ALA 99 HB3 0.03 0.03 -0.20 -0.04 1.41 1.23 3duwA1 ARG 100 H 0.02 0.63 -0.13 -0.55 8.46 8.43 3duwA1 ARG 100 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 3duwA1 ARG 100 HB2 0.01 0.11 0.14 -0.04 1.90 2.11 3duwA1 ARG 100 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3duwA1 ARG 100 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 3duwA1 ARG 100 HG3 0.01 0.26 0.06 -0.04 1.67 1.96 3duwA1 ARG 100 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3duwA1 ARG 100 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3duwA1 SER 101 H 0.01 0.46 -0.38 -0.55 8.46 8.00 3duwA1 SER 101 HA -0.00 0.01 0.43 -0.75 4.49 4.18 3duwA1 SER 101 HB2 0.00 0.14 0.19 -0.04 3.95 4.23 3duwA1 SER 101 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 3duwA1 ASN 102 H 0.01 0.62 -0.04 -0.55 8.53 8.57 3duwA1 ASN 102 HA -0.01 0.00 0.46 -0.75 4.76 4.46 3duwA1 ASN 102 HB2 0.01 0.20 0.21 -0.04 2.88 3.26 3duwA1 ASN 102 HB3 0.01 -0.10 -0.01 -0.04 2.79 2.64 3duwA1 ASN 102 HD21 0.01 -0.10 0.01 -0.04 7.03 6.90 3duwA1 ASN 102 HD22 0.02 0.40 0.09 -0.04 7.74 8.21 3duwA1 ILE 103 H -0.00 0.76 -0.12 -0.55 8.25 8.34 3duwA1 ILE 103 HA -0.03 0.03 0.33 -0.75 4.18 3.76 3duwA1 ILE 103 HB -0.00 0.11 0.05 -0.04 1.89 2.00 3duwA1 ILE 103 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.29 3duwA1 ILE 103 HG13 0.00 0.13 -0.01 -0.04 1.21 1.29 3duwA1 ILE 103 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.52 3duwA1 ILE 103 HD13 0.01 -0.04 -0.26 -0.04 0.88 0.55 3duwA1 GLU 104 H -0.01 0.55 -0.29 -0.55 8.60 8.31 3duwA1 GLU 104 HA -0.02 -0.13 0.49 -0.75 4.29 3.88 3duwA1 GLU 104 HB2 -0.01 0.04 0.14 -0.04 2.09 2.23 3duwA1 GLU 104 HB3 -0.01 0.14 0.20 -0.04 1.99 2.29 3duwA1 GLU 104 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 3duwA1 GLU 104 HG3 -0.01 0.02 -0.20 -0.04 2.34 2.10 3duwA1 ARG 105 H -0.02 0.54 -0.12 -0.55 8.46 8.30 3duwA1 ARG 105 HA -0.02 0.03 0.43 -0.75 4.34 4.03 3duwA1 ARG 105 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 3duwA1 ARG 105 HB3 -0.02 0.04 0.04 -0.04 1.80 1.81 3duwA1 ARG 105 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 3duwA1 ARG 105 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.67 3duwA1 ARG 105 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3duwA1 ARG 105 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 3duwA1 ALA 106 H -0.04 0.30 -0.56 -0.55 8.40 7.56 3duwA1 ALA 106 HA -0.06 0.04 0.57 -0.75 4.34 4.14 3duwA1 ALA 106 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.31 3duwA1 ASN 107 H -0.03 0.41 -0.60 -0.55 8.53 7.77 3duwA1 ASN 107 HA -0.03 0.01 0.37 -0.75 4.76 4.35 3duwA1 ASN 107 HB2 -0.04 0.18 -0.04 -0.04 2.88 2.93 3duwA1 ASN 107 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.88 3duwA1 ASN 107 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3duwA1 ASN 107 HD22 -0.04 0.01 -0.14 -0.04 7.74 7.53 3duwA1 LEU 108 H -0.03 0.42 0.01 -0.55 8.37 8.22 3duwA1 LEU 108 HA -0.03 0.26 0.87 -0.75 4.35 4.70 3duwA1 LEU 108 HB2 -0.04 0.00 -0.08 -0.04 1.64 1.48 3duwA1 LEU 108 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 3duwA1 LEU 108 HG -0.06 0.26 -0.51 -0.04 1.64 1.28 3duwA1 LEU 108 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 3duwA1 LEU 108 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 3duwA1 ASN 109 H -0.02 0.13 -0.00 -0.55 8.53 8.10 3duwA1 ASN 109 HA -0.00 0.10 0.37 -0.75 4.76 4.48 3duwA1 ASN 109 HB2 -0.00 0.06 0.06 -0.04 2.88 2.95 3duwA1 ASN 109 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.78 3duwA1 ASN 109 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 3duwA1 ASN 109 HD22 -0.00 0.03 -0.14 -0.04 7.74 7.59 3duwA1 ASP 110 H -0.01 0.06 -0.49 -0.55 8.40 7.41 3duwA1 ASP 110 HA 0.00 0.09 0.47 -0.75 4.63 4.44 3duwA1 ASP 110 HB2 -0.00 0.03 0.06 -0.04 2.71 2.75 3duwA1 ASP 110 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 3duwA1 ARG 111 H -0.00 0.36 -0.30 -0.55 8.46 7.96 3duwA1 ARG 111 HA 0.01 0.28 0.90 -0.75 4.34 4.79 3duwA1 ARG 111 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 3duwA1 ARG 111 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.71 3duwA1 ARG 111 HG2 -0.00 0.18 -0.06 -0.04 1.67 1.75 3duwA1 ARG 111 HG3 -0.01 -0.13 -0.12 -0.04 1.67 1.37 3duwA1 ARG 111 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3duwA1 ARG 111 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.06 3duwA1 VAL 112 H 0.01 0.22 -0.07 -0.55 8.24 7.84 3duwA1 VAL 112 HA 0.03 0.31 1.23 -0.75 4.13 4.94 3duwA1 VAL 112 HB 0.00 -0.07 -0.09 -0.04 2.12 1.92 3duwA1 VAL 112 HG13 0.01 -0.05 -0.32 -0.04 0.97 0.57 3duwA1 VAL 112 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 3duwA1 GLU 113 H 0.04 0.71 0.33 -0.55 8.60 9.14 3duwA1 GLU 113 HA 0.03 0.15 0.89 -0.75 4.29 4.61 3duwA1 GLU 113 HB2 0.07 0.08 -0.03 -0.04 2.09 2.18 3duwA1 GLU 113 HB3 0.08 0.03 0.20 -0.04 1.99 2.27 3duwA1 GLU 113 HG2 0.04 -0.11 -0.38 -0.04 2.34 1.85 3duwA1 GLU 113 HG3 0.05 0.02 -0.08 -0.04 2.34 2.29 3duwA1 VAL 114 H 0.01 0.24 0.09 -0.55 8.24 8.03 3duwA1 VAL 114 HA -0.01 0.18 0.89 -0.75 4.13 4.45 3duwA1 VAL 114 HB 0.01 0.02 0.10 -0.04 2.12 2.21 3duwA1 VAL 114 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3duwA1 VAL 114 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 3duwA1 ARG 115 H -0.03 0.72 0.30 -0.55 8.46 8.89 3duwA1 ARG 115 HA -0.01 0.17 0.94 -0.75 4.34 4.68 3duwA1 ARG 115 HB2 -0.02 0.06 -0.08 -0.04 1.90 1.81 3duwA1 ARG 115 HB3 -0.07 -0.06 0.05 -0.04 1.80 1.69 3duwA1 ARG 115 HG2 -0.04 0.00 -0.32 -0.04 1.67 1.27 3duwA1 ARG 115 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 3duwA1 ARG 115 HD2 -0.08 -0.07 -0.10 -0.04 3.22 2.93 3duwA1 ARG 115 HD3 -0.03 -0.00 -0.07 -0.04 3.22 3.07 3duwA1 THR 116 H -0.01 0.19 0.13 -0.55 8.28 8.04 3duwA1 THR 116 HA -0.02 0.24 0.71 -0.75 4.39 4.57 3duwA1 THR 116 HB -0.01 0.02 0.10 -0.04 4.32 4.38 3duwA1 THR 116 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 3duwA1 GLY 117 H -0.03 0.52 0.30 -0.55 8.43 8.68 3duwA1 GLY 117 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 3duwA1 GLY 117 HA3 -0.03 0.24 0.76 -0.51 4.01 4.46 3duwA1 LEU 118 H -0.02 0.19 0.14 -0.55 8.37 8.13 3duwA1 LEU 118 HA -0.01 -0.01 0.52 -0.75 4.35 4.10 3duwA1 LEU 118 HB2 -0.00 0.01 0.16 -0.04 1.64 1.76 3duwA1 LEU 118 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 3duwA1 LEU 118 HG -0.01 0.03 0.12 -0.04 1.64 1.74 3duwA1 LEU 118 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 3duwA1 LEU 118 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 3duwA1 ALA 119 H -0.01 0.10 0.17 -0.55 8.40 8.10 3duwA1 ALA 119 HA -0.14 0.14 0.27 -0.75 4.34 3.85 3duwA1 ALA 119 HB3 -0.20 0.02 0.06 -0.04 1.41 1.25 3duwA1 LEU 120 H 0.10 0.04 -0.20 -0.55 8.37 7.76 3duwA1 LEU 120 HA -0.09 0.13 0.32 -0.75 4.35 3.96 3duwA1 LEU 120 HB2 0.07 -0.06 0.01 -0.04 1.64 1.63 3duwA1 LEU 120 HB3 0.13 0.11 -0.02 -0.04 1.64 1.82 3duwA1 LEU 120 HG 0.18 -0.13 0.01 -0.04 1.64 1.66 3duwA1 LEU 120 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 3duwA1 LEU 120 HD23 0.28 0.02 -0.09 -0.04 0.89 1.05 3duwA1 ASP 121 H -0.04 0.12 -0.33 -0.55 8.40 7.61 3duwA1 ASP 121 HA -0.04 0.12 0.48 -0.75 4.63 4.44 3duwA1 ASP 121 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 3duwA1 ASP 121 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.67 3duwA1 SER 122 H -0.12 0.39 -0.15 -0.55 8.46 8.03 3duwA1 SER 122 HA -0.11 0.07 0.37 -0.75 4.49 4.06 3duwA1 SER 122 HB2 -0.17 -0.00 -0.05 -0.04 3.95 3.70 3duwA1 SER 122 HB3 -0.14 0.03 -0.11 -0.04 3.93 3.66 3duwA1 LEU 123 H -0.38 0.57 -0.21 -0.55 8.37 7.79 3duwA1 LEU 123 HA -0.47 0.07 0.36 -0.75 4.35 3.56 3duwA1 LEU 123 HB2 -1.27 0.04 0.06 -0.04 1.64 0.43 3duwA1 LEU 123 HB3 -1.74 0.05 -0.05 -0.04 1.64 -0.15 3duwA1 LEU 123 HG -0.39 0.02 -0.03 -0.04 1.64 1.20 3duwA1 LEU 123 HD13 -0.24 -0.05 -0.19 -0.04 0.93 0.41 3duwA1 LEU 123 HD23 -0.28 0.01 -0.11 -0.04 0.89 0.48 3duwA1 GLN 124 H -0.48 0.30 -0.32 -0.55 8.47 7.42 3duwA1 GLN 124 HA -0.17 0.08 0.42 -0.75 4.36 3.94 3duwA1 GLN 124 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 3duwA1 GLN 124 HB3 -0.05 0.11 0.13 -0.04 2.02 2.18 3duwA1 GLN 124 HG2 0.12 -0.04 -0.00 -0.04 2.40 2.43 3duwA1 GLN 124 HG3 0.08 0.00 -0.14 -0.04 2.39 2.28 3duwA1 GLN 124 HE21 0.32 0.05 0.02 -0.04 6.97 7.32 3duwA1 GLN 124 HE22 0.17 -0.05 0.13 -0.04 7.69 7.90 3duwA1 GLN 125 H -0.13 0.31 -0.24 -0.55 8.47 7.87 3duwA1 GLN 125 HA 0.01 0.02 0.41 -0.75 4.36 4.05 3duwA1 GLN 125 HB2 -0.05 0.12 0.14 -0.04 2.15 2.32 3duwA1 GLN 125 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 3duwA1 GLN 125 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 3duwA1 GLN 125 HG3 -0.04 0.19 0.06 -0.04 2.39 2.56 3duwA1 GLN 125 HE21 -0.02 -0.04 -0.11 -0.04 6.97 6.76 3duwA1 GLN 125 HE22 -0.04 0.02 -0.29 -0.04 7.69 7.34 3duwA1 ILE 126 H -0.13 0.51 -0.18 -0.55 8.25 7.91 3duwA1 ILE 126 HA 0.14 -0.04 0.34 -0.75 4.18 3.87 3duwA1 ILE 126 HB -0.17 0.09 0.11 -0.04 1.89 1.88 3duwA1 ILE 126 HG12 -0.53 -0.04 -0.04 -0.04 1.49 0.84 3duwA1 ILE 126 HG13 -0.19 0.12 0.01 -0.04 1.21 1.11 3duwA1 ILE 126 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.58 3duwA1 ILE 126 HD13 -0.29 -0.04 -0.15 -0.04 0.88 0.35 3duwA1 GLU 127 H -0.01 0.31 -0.30 -0.55 8.60 8.05 3duwA1 GLU 127 HA 0.16 0.11 0.43 -0.75 4.29 4.24 3duwA1 GLU 127 HB2 0.36 -0.03 0.06 -0.04 2.09 2.44 3duwA1 GLU 127 HB3 0.22 0.02 0.15 -0.04 1.99 2.34 3duwA1 GLU 127 HG2 0.16 -0.01 -0.28 -0.04 2.34 2.17 3duwA1 GLU 127 HG3 0.17 0.06 -0.01 -0.04 2.34 2.52 3duwA1 ASN 128 H 0.08 0.42 -0.09 -0.55 8.53 8.40 3duwA1 ASN 128 HA 0.07 -0.06 0.38 -0.75 4.76 4.40 3duwA1 ASN 128 HB2 0.06 0.07 0.21 -0.04 2.88 3.17 3duwA1 ASN 128 HB3 0.05 -0.11 -0.00 -0.04 2.79 2.69 3duwA1 ASN 128 HD21 0.06 -0.09 -0.05 -0.04 7.03 6.91 3duwA1 ASN 128 HD22 0.04 -0.07 -0.03 -0.04 7.74 7.64 3duwA1 GLU 129 H 0.12 0.54 -0.21 -0.55 8.60 8.51 3duwA1 GLU 129 HA 0.03 -0.05 0.49 -0.75 4.29 4.01 3duwA1 GLU 129 HB2 0.31 0.09 0.08 -0.04 2.09 2.53 3duwA1 GLU 129 HB3 -0.03 -0.11 0.04 -0.04 1.99 1.85 3duwA1 GLU 129 HG2 0.04 -0.07 -0.00 -0.04 2.34 2.27 3duwA1 GLU 129 HG3 0.08 0.01 -0.01 -0.04 2.34 2.38 3duwA1 LYS 130 H -0.07 0.00 0.07 -0.55 8.42 7.86 3duwA1 LYS 130 HA 0.01 0.35 0.72 -0.75 4.32 4.65 3duwA1 LYS 130 HB2 -0.07 -0.10 0.15 -0.04 1.87 1.82 3duwA1 LYS 130 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.88 3duwA1 LYS 130 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 3duwA1 LYS 130 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 3duwA1 LYS 130 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.63 3duwA1 LYS 130 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3duwA1 LYS 130 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 3duwA1 LYS 130 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 3duwA1 TYR 131 H 0.18 0.46 -0.40 -0.55 8.29 7.98 3duwA1 TYR 131 HA -0.07 -0.08 0.41 -0.75 4.56 4.07 3duwA1 TYR 131 HB2 -0.02 0.17 0.01 -0.04 3.06 3.18 3duwA1 TYR 131 HB3 -0.26 0.13 -0.07 -0.04 2.98 2.74 3duwA1 TYR 131 HD2 0.02 0.21 -0.00 -0.04 7.15 7.34 3duwA1 TYR 131 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.76 3duwA1 GLU 132 H -0.07 -0.01 0.14 -0.55 8.60 8.11 3duwA1 GLU 132 HA -0.06 0.10 0.48 -0.75 4.29 4.05 3duwA1 GLU 132 HB2 -0.10 -0.03 0.03 -0.04 2.09 1.95 3duwA1 GLU 132 HB3 -0.07 0.04 0.11 -0.04 1.99 2.03 3duwA1 GLU 132 HG2 -0.06 -0.05 0.09 -0.04 2.34 2.28 3duwA1 GLU 132 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 3duwA1 PRO 133 HA -0.11 0.21 0.39 -0.51 4.44 4.42 3duwA1 PRO 133 HB2 -0.01 -0.11 -0.15 -0.04 2.28 1.98 3duwA1 PRO 133 HB3 0.02 0.22 -0.31 -0.04 2.02 1.90 3duwA1 PRO 133 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 3duwA1 PRO 133 HG3 -0.01 0.11 0.01 -0.04 2.03 2.10 3duwA1 PRO 133 HD2 -0.04 0.01 0.16 -0.04 3.68 3.76 3duwA1 PRO 133 HD3 -0.04 0.11 0.19 -0.04 3.65 3.86 3duwA1 PHE 134 H 0.12 0.68 0.30 -0.55 8.34 8.88 3duwA1 PHE 134 HA 0.07 0.10 0.76 -0.75 4.62 4.80 3duwA1 PHE 134 HB2 0.06 0.04 0.07 -0.04 3.15 3.28 3duwA1 PHE 134 HB3 0.08 -0.06 0.02 -0.04 3.06 3.05 3duwA1 PHE 134 HD2 0.05 0.04 -0.29 -0.04 7.28 7.04 3duwA1 PHE 134 HE2 -0.04 -0.03 -0.14 -0.04 7.38 7.12 3duwA1 PHE 134 HZ -0.39 -0.08 -0.09 -0.04 7.32 6.72 3duwA1 ASP 135 H 0.21 0.35 0.36 -0.55 8.40 8.77 3duwA1 ASP 135 HA 0.13 0.15 0.66 -0.75 4.63 4.81 3duwA1 ASP 135 HB2 0.15 -0.14 0.06 -0.04 2.71 2.75 3duwA1 ASP 135 HB3 0.11 0.10 0.09 -0.04 2.70 2.96 3duwA1 PHE 136 H 0.31 0.31 0.09 -0.55 8.34 8.50 3duwA1 PHE 136 HA 0.09 0.30 0.89 -0.75 4.62 5.14 3duwA1 PHE 136 HB2 0.05 0.02 -0.20 -0.04 3.15 2.98 3duwA1 PHE 136 HB3 0.06 -0.10 0.02 -0.04 3.06 3.00 3duwA1 PHE 136 HD2 0.03 -0.01 -0.25 -0.04 7.28 7.02 3duwA1 PHE 136 HE2 -0.05 -0.06 -0.21 -0.04 7.38 7.02 3duwA1 PHE 136 HZ -0.10 -0.07 -0.10 -0.04 7.32 7.02 3duwA1 ILE 137 H -0.20 0.80 0.36 -0.55 8.25 8.66 3duwA1 ILE 137 HA 0.10 0.30 1.15 -0.75 4.18 4.98 3duwA1 ILE 137 HB 0.05 0.00 0.10 -0.04 1.89 2.00 3duwA1 ILE 137 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.32 3duwA1 ILE 137 HG13 0.12 -0.05 -0.52 -0.04 1.21 0.72 3duwA1 ILE 137 HG23 0.00 -0.04 -0.18 -0.04 0.93 0.67 3duwA1 ILE 137 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 3duwA1 PHE 138 H 0.21 0.65 0.38 -0.55 8.34 9.02 3duwA1 PHE 138 HA 0.04 0.27 1.02 -0.75 4.62 5.20 3duwA1 PHE 138 HB2 0.26 0.06 -0.04 -0.04 3.15 3.38 3duwA1 PHE 138 HB3 0.08 -0.09 0.17 -0.04 3.06 3.19 3duwA1 PHE 138 HD2 0.07 0.07 -0.05 -0.04 7.28 7.33 3duwA1 PHE 138 HE2 0.05 -0.08 -0.11 -0.04 7.38 7.20 3duwA1 PHE 138 HZ 0.03 -0.09 -0.07 -0.04 7.32 7.16 3duwA1 ILE 139 H -0.04 0.84 0.35 -0.55 8.25 8.85 3duwA1 ILE 139 HA -0.26 0.01 0.86 -0.75 4.18 4.03 3duwA1 ILE 139 HB -0.13 0.01 0.24 -0.04 1.89 1.97 3duwA1 ILE 139 HG12 -0.03 -0.02 -0.18 -0.04 1.49 1.21 3duwA1 ILE 139 HG13 0.03 0.10 -0.20 -0.04 1.21 1.10 3duwA1 ILE 139 HG23 -0.15 -0.04 -0.10 -0.04 0.93 0.60 3duwA1 ILE 139 HD13 0.15 0.01 -0.20 -0.04 0.88 0.80 3duwA1 ASP 140 H -0.39 0.63 0.26 -0.55 8.40 8.35 3duwA1 ASP 140 HA -0.30 0.11 0.71 -0.75 4.63 4.40 3duwA1 ASP 140 HB2 -1.54 -0.02 -0.32 -0.04 2.71 0.79 3duwA1 ASP 140 HB3 -0.54 0.10 0.09 -0.04 2.70 2.31 3duwA1 ALA 141 H -0.15 0.06 -0.11 -0.55 8.40 7.65 3duwA1 ALA 141 HA -0.06 0.17 0.90 -0.75 4.34 4.59 3duwA1 ALA 141 HB3 -0.12 -0.01 -0.08 -0.04 1.41 1.16 3duwA1 ASP 142 H 0.10 0.11 0.10 -0.55 8.40 8.15 3duwA1 ASP 142 HA 0.01 0.15 0.70 -0.75 4.63 4.75 3duwA1 ASP 142 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 3duwA1 ASP 142 HB3 0.04 0.06 0.12 -0.04 2.70 2.88 3duwA1 LYS 143 H -0.02 0.28 0.16 -0.55 8.42 8.28 3duwA1 LYS 143 HA -0.06 0.09 0.28 -0.75 4.32 3.88 3duwA1 LYS 143 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.82 3duwA1 LYS 143 HB3 -0.06 0.11 0.09 -0.04 1.79 1.90 3duwA1 LYS 143 HG2 -0.05 -0.03 0.11 -0.04 1.46 1.45 3duwA1 LYS 143 HG3 -0.05 0.16 0.07 -0.04 1.46 1.59 3duwA1 LYS 143 HD2 -0.11 0.07 -0.07 -0.04 1.69 1.54 3duwA1 LYS 143 HD3 -0.07 -0.21 -0.35 -0.04 1.68 1.01 3duwA1 LYS 143 HE2 -0.07 0.13 -0.07 -0.04 2.99 2.94 3duwA1 LYS 143 HE3 -0.13 -0.01 -0.04 -0.04 2.99 2.77 3duwA1 GLN 144 H -0.02 0.02 -0.35 -0.55 8.47 7.57 3duwA1 GLN 144 HA -0.03 0.17 0.48 -0.75 4.36 4.23 3duwA1 GLN 144 HB2 -0.03 0.08 0.02 -0.04 2.15 2.17 3duwA1 GLN 144 HB3 -0.02 -0.01 -0.14 -0.04 2.02 1.80 3duwA1 GLN 144 HG2 -0.03 -0.04 -0.09 -0.04 2.40 2.21 3duwA1 GLN 144 HG3 -0.02 0.06 -0.05 -0.04 2.39 2.34 3duwA1 GLN 144 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 3duwA1 GLN 144 HE22 -0.00 0.08 -0.02 -0.04 7.69 7.71 3duwA1 ASN 145 H -0.09 0.38 -0.40 -0.55 8.53 7.88 3duwA1 ASN 145 HA -0.22 0.22 0.80 -0.75 4.76 4.81 3duwA1 ASN 145 HB2 -0.26 0.05 0.09 -0.04 2.88 2.72 3duwA1 ASN 145 HB3 -1.33 -0.07 0.11 -0.04 2.79 1.46 3duwA1 ASN 145 HD21 -0.05 0.05 -0.01 -0.04 7.03 6.97 3duwA1 ASN 145 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 3duwA1 ASN 146 H -0.15 0.50 -0.35 -0.55 8.53 7.98 3duwA1 ASN 146 HA -0.12 -0.06 0.31 -0.75 4.76 4.14 3duwA1 ASN 146 HB2 -0.22 0.24 -0.00 -0.04 2.88 2.86 3duwA1 ASN 146 HB3 -0.77 0.02 -0.08 -0.04 2.79 1.92 3duwA1 ASN 146 HD21 -0.47 0.04 -0.06 -0.04 7.03 6.50 3duwA1 ASN 146 HD22 -1.41 0.05 -0.05 -0.04 7.74 6.28 3duwA1 PRO 147 HA 0.23 0.13 0.36 -0.51 4.44 4.65 3duwA1 PRO 147 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 3duwA1 PRO 147 HB3 0.08 0.09 -0.03 -0.04 2.02 2.12 3duwA1 PRO 147 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 3duwA1 PRO 147 HG3 0.08 0.04 -0.11 -0.04 2.03 2.01 3duwA1 PRO 147 HD2 -0.08 0.08 -0.17 -0.04 3.68 3.46 3duwA1 PRO 147 HD3 -0.04 0.20 0.00 -0.04 3.65 3.77 3duwA1 ALA 148 H -0.10 0.18 -0.19 -0.55 8.40 7.74 3duwA1 ALA 148 HA 0.02 0.10 0.41 -0.75 4.34 4.12 3duwA1 ALA 148 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 3duwA1 TYR 149 H -0.17 0.52 -0.12 -0.55 8.29 7.97 3duwA1 TYR 149 HA 0.21 0.02 0.37 -0.75 4.56 4.40 3duwA1 TYR 149 HB2 -0.04 0.08 0.02 -0.04 3.06 3.07 3duwA1 TYR 149 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.89 3duwA1 TYR 149 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.92 3duwA1 TYR 149 HE2 -0.05 -0.08 -0.08 -0.04 6.85 6.60 3duwA1 PHE 150 H 0.31 0.62 -0.26 -0.55 8.34 8.45 3duwA1 PHE 150 HA 0.21 0.03 0.37 -0.75 4.62 4.47 3duwA1 PHE 150 HB2 0.55 -0.03 0.05 -0.04 3.15 3.68 3duwA1 PHE 150 HB3 0.22 0.14 0.14 -0.04 3.06 3.52 3duwA1 PHE 150 HD2 0.17 -0.02 -0.09 -0.04 7.28 7.29 3duwA1 PHE 150 HE2 0.01 0.08 -0.24 -0.04 7.38 7.18 3duwA1 PHE 150 HZ -0.03 0.08 -0.09 -0.04 7.32 7.25 3duwA1 GLU 151 H 0.10 0.42 -0.17 -0.55 8.60 8.40 3duwA1 GLU 151 HA -0.34 0.07 0.37 -0.75 4.29 3.63 3duwA1 GLU 151 HB2 -0.13 0.05 0.14 -0.04 2.09 2.11 3duwA1 GLU 151 HB3 -0.25 -0.02 -0.01 -0.04 1.99 1.67 3duwA1 GLU 151 HG2 0.05 0.17 0.06 -0.04 2.34 2.57 3duwA1 GLU 151 HG3 -0.06 -0.06 -0.02 -0.04 2.34 2.16 3duwA1 TRP 152 H 0.20 0.44 -0.25 -0.55 7.97 7.81 3duwA1 TRP 152 HA 0.00 0.06 0.41 -0.75 4.62 4.33 3duwA1 TRP 152 HB2 0.09 0.02 0.10 -0.04 3.23 3.40 3duwA1 TRP 152 HB3 0.03 -0.01 -0.11 -0.04 3.23 3.11 3duwA1 TRP 152 HD1 0.09 -0.02 -0.14 -0.04 7.22 7.11 3duwA1 TRP 152 HE1 0.03 -0.07 -0.03 -0.04 10.20 10.09 3duwA1 TRP 152 HE3 0.03 0.03 -0.03 -0.04 7.59 7.58 3duwA1 TRP 152 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 3duwA1 TRP 152 HZ3 0.03 0.09 -0.07 -0.04 7.13 7.14 3duwA1 TRP 152 HH2 0.02 0.02 -0.05 -0.04 7.19 7.15 3duwA1 ALA 153 H 0.19 0.52 -0.25 -0.55 8.40 8.31 3duwA1 ALA 153 HA 0.14 -0.00 0.29 -0.75 4.34 4.01 3duwA1 ALA 153 HB3 0.13 0.02 0.01 -0.04 1.41 1.53 3duwA1 LEU 154 H -0.17 0.52 -0.22 -0.55 8.37 7.95 3duwA1 LEU 154 HA -0.06 0.03 0.30 -0.75 4.35 3.86 3duwA1 LEU 154 HB2 -0.47 0.11 0.11 -0.04 1.64 1.34 3duwA1 LEU 154 HB3 -0.20 0.02 -0.07 -0.04 1.64 1.35 3duwA1 LEU 154 HG -0.31 -0.01 -0.08 -0.04 1.64 1.20 3duwA1 LEU 154 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.58 3duwA1 LEU 154 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3duwA1 LYS 155 H -0.05 0.39 -0.28 -0.55 8.42 7.93 3duwA1 LYS 155 HA -0.02 0.00 0.38 -0.75 4.32 3.92 3duwA1 LYS 155 HB2 -0.19 0.04 0.12 -0.04 1.87 1.81 3duwA1 LYS 155 HB3 0.12 0.07 0.11 -0.04 1.79 2.05 3duwA1 LYS 155 HG2 0.08 0.05 -0.09 -0.04 1.46 1.46 3duwA1 LYS 155 HG3 -0.08 -0.04 0.04 -0.04 1.46 1.35 3duwA1 LYS 155 HD2 -0.57 -0.04 -0.04 -0.04 1.69 0.99 3duwA1 LYS 155 HD3 -0.58 -0.03 -0.05 -0.04 1.68 0.98 3duwA1 LYS 155 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 3duwA1 LYS 155 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.79 3duwA1 LEU 156 H 0.18 0.44 -0.30 -0.55 8.37 8.15 3duwA1 LEU 156 HA 0.17 0.17 0.73 -0.75 4.35 4.66 3duwA1 LEU 156 HB2 0.31 -0.01 0.04 -0.04 1.64 1.94 3duwA1 LEU 156 HB3 0.43 -0.06 0.12 -0.04 1.64 2.09 3duwA1 LEU 156 HG 0.47 0.07 -0.05 -0.04 1.64 2.08 3duwA1 LEU 156 HD13 0.17 -0.04 -0.09 -0.04 0.93 0.93 3duwA1 LEU 156 HD23 0.28 0.03 -0.14 -0.04 0.89 1.02 3duwA1 SER 157 H 0.09 0.30 -0.50 -0.55 8.46 7.80 3duwA1 SER 157 HA 0.13 0.19 0.80 -0.75 4.49 4.85 3duwA1 SER 157 HB2 0.07 -0.12 0.16 -0.04 3.95 4.02 3duwA1 SER 157 HB3 0.08 0.13 0.02 -0.04 3.93 4.13 3duwA1 ARG 158 H 0.06 0.26 0.21 -0.55 8.46 8.44 3duwA1 ARG 158 HA 0.03 0.16 0.64 -0.75 4.34 4.41 3duwA1 ARG 158 HB2 0.02 -0.00 0.08 -0.04 1.90 1.96 3duwA1 ARG 158 HB3 0.03 0.02 -0.16 -0.04 1.80 1.65 3duwA1 ARG 158 HG2 0.06 0.01 -0.20 -0.04 1.67 1.50 3duwA1 ARG 158 HG3 0.04 0.08 -0.41 -0.04 1.67 1.34 3duwA1 ARG 158 HD2 0.03 0.01 -0.06 -0.04 3.22 3.15 3duwA1 ARG 158 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.06 3duwA1 PRO 159 HA 0.03 0.07 0.38 -0.51 4.44 4.40 3duwA1 PRO 159 HB2 0.02 0.01 0.12 -0.04 2.28 2.39 3duwA1 PRO 159 HB3 0.02 -0.06 0.10 -0.04 2.02 2.03 3duwA1 PRO 159 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3duwA1 PRO 159 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 3duwA1 PRO 159 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 3duwA1 PRO 159 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 3duwA1 GLY 160 H 0.03 0.68 0.35 -0.55 8.43 8.95 3duwA1 GLY 160 HA2 0.03 -0.03 0.42 -0.51 4.01 3.92 3duwA1 GLY 160 HA3 0.04 0.12 0.81 -0.51 4.01 4.47 3duwA1 THR 161 H 0.05 0.48 0.04 -0.55 8.28 8.30 3duwA1 THR 161 HA 0.07 0.19 0.55 -0.75 4.39 4.45 3duwA1 THR 161 HB 0.06 -0.08 0.18 -0.04 4.32 4.44 3duwA1 THR 161 HG23 0.08 -0.04 -0.37 -0.04 1.22 0.84 3duwA1 VAL 162 H 0.01 0.53 0.41 -0.55 8.24 8.64 3duwA1 VAL 162 HA -0.04 0.31 1.06 -0.75 4.13 4.71 3duwA1 VAL 162 HB -0.25 -0.10 0.26 -0.04 2.12 1.99 3duwA1 VAL 162 HG13 -0.25 -0.02 -0.12 -0.04 0.97 0.55 3duwA1 VAL 162 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 3duwA1 ILE 163 H -0.04 0.89 0.37 -0.55 8.25 8.92 3duwA1 ILE 163 HA -0.08 0.18 1.09 -0.75 4.18 4.61 3duwA1 ILE 163 HB 0.11 0.03 0.03 -0.04 1.89 2.02 3duwA1 ILE 163 HG12 0.09 -0.02 -0.18 -0.04 1.49 1.34 3duwA1 ILE 163 HG13 0.06 0.03 -0.53 -0.04 1.21 0.73 3duwA1 ILE 163 HG23 0.23 -0.05 -0.23 -0.04 0.93 0.84 3duwA1 ILE 163 HD13 0.23 -0.01 -0.22 -0.04 0.88 0.83 3duwA1 ILE 164 H 0.02 0.66 0.40 -0.55 8.25 8.78 3duwA1 ILE 164 HA 0.18 0.48 1.20 -0.75 4.18 5.29 3duwA1 ILE 164 HB 0.33 -0.10 0.15 -0.04 1.89 2.23 3duwA1 ILE 164 HG12 -0.22 0.03 -0.26 -0.04 1.49 1.00 3duwA1 ILE 164 HG13 0.15 -0.08 -0.09 -0.04 1.21 1.15 3duwA1 ILE 164 HG23 0.33 -0.04 -0.19 -0.04 0.93 0.99 3duwA1 ILE 164 HD13 0.26 0.05 -0.09 -0.04 0.88 1.06 3duwA1 GLY 165 H 0.24 0.60 0.23 -0.55 8.43 8.95 3duwA1 GLY 165 HA2 0.04 0.18 1.06 -0.51 4.01 4.78 3duwA1 GLY 165 HA3 0.22 0.01 0.36 -0.51 4.01 4.09 3duwA1 ASP 166 H -0.05 0.50 0.24 -0.55 8.40 8.55 3duwA1 ASP 166 HA 0.20 0.07 0.76 -0.75 4.63 4.90 3duwA1 ASP 166 HB2 0.31 0.03 0.04 -0.04 2.71 3.06 3duwA1 ASP 166 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 3duwA1 ASN 167 H 0.08 0.13 0.28 -0.55 8.53 8.48 3duwA1 ASN 167 HA 0.01 -0.18 0.49 -0.75 4.76 4.32 3duwA1 ASN 167 HB2 -0.03 0.19 0.05 -0.04 2.88 3.05 3duwA1 ASN 167 HB3 -0.03 -0.06 0.19 -0.04 2.79 2.84 3duwA1 ASN 167 HD21 0.02 0.06 -0.01 -0.04 7.03 7.06 3duwA1 ASN 167 HD22 -0.00 -0.08 0.08 -0.04 7.74 7.70 3duwA1 VAL 168 H 0.06 0.46 -0.03 -0.55 8.24 8.18 3duwA1 VAL 168 HA 0.08 0.26 0.88 -0.75 4.13 4.59 3duwA1 VAL 168 HB 0.11 0.04 0.04 -0.04 2.12 2.27 3duwA1 VAL 168 HG13 0.09 0.03 -0.33 -0.04 0.97 0.73 3duwA1 VAL 168 HG23 0.04 0.02 -0.32 -0.04 0.95 0.66 3duwA1 VAL 169 H -0.02 -0.18 -0.16 -0.55 8.24 7.33 3duwA1 VAL 169 HA -0.03 0.29 0.73 -0.75 4.13 4.36 3duwA1 VAL 169 HB -0.15 -0.27 -0.42 -0.04 2.12 1.24 3duwA1 VAL 169 HG13 -0.37 -0.02 -0.19 -0.04 0.97 0.35 3duwA1 VAL 169 HG23 -0.01 0.04 -0.32 -0.04 0.95 0.62 3duwA1 ARG 170 H -0.11 -0.09 0.07 -0.55 8.46 7.78 3duwA1 ARG 170 HA -0.10 0.10 0.42 -0.75 4.34 4.00 3duwA1 ARG 170 HB2 -0.05 0.03 -0.05 -0.04 1.90 1.78 3duwA1 ARG 170 HB3 -0.05 0.05 0.07 -0.04 1.80 1.82 3duwA1 ARG 170 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.56 3duwA1 ARG 170 HG3 -0.02 -0.10 -0.48 -0.04 1.67 1.02 3duwA1 ARG 170 HD2 -0.01 0.20 -0.10 -0.04 3.22 3.27 3duwA1 ARG 170 HD3 -0.01 -0.05 -0.23 -0.04 3.22 2.88 3duwA1 GLU 171 H -0.36 0.48 0.17 -0.55 8.60 8.33 3duwA1 GLU 171 HA -0.39 0.05 0.35 -0.75 4.29 3.54 3duwA1 GLU 171 HB2 -0.01 0.13 0.05 -0.04 2.09 2.21 3duwA1 GLU 171 HB3 0.10 0.01 0.25 -0.04 1.99 2.31 3duwA1 GLU 171 HG2 0.08 0.01 0.18 -0.04 2.34 2.56 3duwA1 GLU 171 HG3 -0.01 -0.09 -0.13 -0.04 2.34 2.07 3duwA1 GLY 172 H -0.48 0.09 -0.63 -0.55 8.43 6.87 3duwA1 GLY 172 HA2 -0.10 -0.01 0.26 -0.51 4.01 3.64 3duwA1 GLY 172 HA3 0.08 0.15 0.55 -0.51 4.01 4.28 3duwA1 GLU 173 H -0.08 0.52 -0.25 -0.55 8.60 8.24 3duwA1 GLU 173 HA -0.01 0.06 0.42 -0.75 4.29 4.01 3duwA1 GLU 173 HB2 -0.03 0.13 0.12 -0.04 2.09 2.27 3duwA1 GLU 173 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.93 3duwA1 GLU 173 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 3duwA1 GLU 173 HG3 -0.01 0.11 0.02 -0.04 2.34 2.42 3duwA1 VAL 174 H -0.07 0.29 -0.39 -0.55 8.24 7.53 3duwA1 VAL 174 HA -0.03 0.04 0.24 -0.75 4.13 3.63 3duwA1 VAL 174 HB -0.02 -0.05 -0.10 -0.04 2.12 1.91 3duwA1 VAL 174 HG13 -0.10 -0.00 -0.11 -0.04 0.97 0.72 3duwA1 VAL 174 HG23 -0.10 0.03 -0.07 -0.04 0.95 0.76 3duwA1 ILE 175 H -0.05 0.29 -0.47 -0.55 8.25 7.47 3duwA1 ILE 175 HA -0.08 0.16 0.55 -0.75 4.18 4.05 3duwA1 ILE 175 HB -0.06 -0.03 0.03 -0.04 1.89 1.79 3duwA1 ILE 175 HG12 -0.03 -0.05 0.12 -0.04 1.49 1.49 3duwA1 ILE 175 HG13 -0.06 0.02 0.10 -0.04 1.21 1.23 3duwA1 ILE 175 HG23 -0.01 0.08 -0.04 -0.04 0.93 0.92 3duwA1 ILE 175 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.82 3duwA1 ASP 176 H -0.03 0.58 -0.29 -0.55 8.40 8.12 3duwA1 ASP 176 HA -0.02 0.10 0.77 -0.75 4.63 4.73 3duwA1 ASP 176 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 3duwA1 ASP 176 HB3 -0.01 0.10 0.24 -0.04 2.70 2.99 3duwA1 ASN 177 H -0.02 0.28 0.16 -0.55 8.53 8.40 3duwA1 ASN 177 HA -0.02 0.13 0.34 -0.75 4.76 4.45 3duwA1 ASN 177 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 3duwA1 ASN 177 HB3 -0.02 0.07 0.09 -0.04 2.79 2.89 3duwA1 ASN 177 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 3duwA1 ASN 177 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 3duwA1 THR 178 H -0.01 0.01 -0.36 -0.55 8.28 7.37 3duwA1 THR 178 HA -0.00 0.24 0.69 -0.75 4.39 4.56 3duwA1 THR 178 HB -0.00 -0.01 0.00 -0.04 4.32 4.27 3duwA1 THR 178 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 3duwA1 SER 179 H -0.01 0.42 -0.40 -0.55 8.46 7.93 3duwA1 SER 179 HA -0.00 -0.04 0.36 -0.75 4.49 4.05 3duwA1 SER 179 HB2 -0.01 0.11 0.15 -0.04 3.95 4.16 3duwA1 SER 179 HB3 -0.00 0.11 0.05 -0.04 3.93 4.05 3duwA1 ASN 180 H 0.00 0.10 0.18 -0.55 8.53 8.27 3duwA1 ASN 180 HA 0.00 0.21 0.58 -0.75 4.76 4.79 3duwA1 ASN 180 HB2 0.00 0.08 0.12 -0.04 2.88 3.03 3duwA1 ASN 180 HB3 0.00 -0.05 0.09 -0.04 2.79 2.80 3duwA1 ASN 180 HD21 0.00 -0.00 0.06 -0.04 7.03 7.04 3duwA1 ASN 180 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 3duwA1 ASP 181 H -0.00 0.04 -0.37 -0.55 8.40 7.53 3duwA1 ASP 181 HA -0.00 0.23 0.71 -0.75 4.63 4.81 3duwA1 ASP 181 HB2 -0.00 0.08 0.08 -0.04 2.71 2.82 3duwA1 ASP 181 HB3 -0.00 -0.05 0.15 -0.04 2.70 2.75 3duwA1 PRO 182 HA -0.00 0.15 0.39 -0.51 4.44 4.47 3duwA1 PRO 182 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.25 3duwA1 PRO 182 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 3duwA1 PRO 182 HG2 -0.00 -0.08 0.08 -0.04 2.03 1.98 3duwA1 PRO 182 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 3duwA1 PRO 182 HD2 -0.00 0.05 0.30 -0.04 3.68 3.99 3duwA1 PRO 182 HD3 -0.00 0.36 0.26 -0.04 3.65 4.22 3duwA1 ARG 183 H -0.01 0.12 -0.33 -0.55 8.46 7.69 3duwA1 ARG 183 HA -0.02 0.00 0.35 -0.75 4.34 3.93 3duwA1 ARG 183 HB2 -0.01 0.03 0.02 -0.04 1.90 1.89 3duwA1 ARG 183 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.81 3duwA1 ARG 183 HG2 -0.02 -0.15 0.04 -0.04 1.67 1.50 3duwA1 ARG 183 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3duwA1 ARG 183 HD2 -0.04 0.04 0.03 -0.04 3.22 3.22 3duwA1 ARG 183 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 3duwA1 VAL 184 H -0.00 0.14 -0.23 -0.55 8.24 7.60 3duwA1 VAL 184 HA 0.01 0.07 0.36 -0.75 4.13 3.81 3duwA1 VAL 184 HB -0.00 0.10 0.09 -0.04 2.12 2.27 3duwA1 VAL 184 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.73 3duwA1 VAL 184 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 3duwA1 GLN 185 H 0.00 0.39 -0.15 -0.55 8.47 8.16 3duwA1 GLN 185 HA 0.01 0.11 0.40 -0.75 4.36 4.13 3duwA1 GLN 185 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 3duwA1 GLN 185 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 3duwA1 GLN 185 HG2 0.00 0.04 -0.09 -0.04 2.40 2.31 3duwA1 GLN 185 HG3 0.00 -0.01 -0.07 -0.04 2.39 2.27 3duwA1 GLN 185 HE21 -0.00 0.32 -0.09 -0.04 6.97 7.15 3duwA1 GLN 185 HE22 -0.00 0.44 -0.08 -0.04 7.69 8.01 3duwA1 GLY 186 H 0.00 0.41 -0.29 -0.55 8.43 8.01 3duwA1 GLY 186 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 3duwA1 GLY 186 HA3 -0.01 0.07 0.35 -0.51 4.01 3.90 3duwA1 ILE 187 H 0.04 0.42 -0.29 -0.55 8.25 7.88 3duwA1 ILE 187 HA 0.13 0.01 0.46 -0.75 4.18 4.02 3duwA1 ILE 187 HB 0.10 0.08 0.11 -0.04 1.89 2.15 3duwA1 ILE 187 HG12 0.01 0.13 0.08 -0.04 1.49 1.67 3duwA1 ILE 187 HG13 0.04 0.02 0.07 -0.04 1.21 1.30 3duwA1 ILE 187 HG23 0.32 -0.02 -0.12 -0.04 0.93 1.07 3duwA1 ILE 187 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 3duwA1 ARG 188 H 0.09 0.52 -0.16 -0.55 8.46 8.36 3duwA1 ARG 188 HA 0.16 0.02 0.45 -0.75 4.34 4.22 3duwA1 ARG 188 HB2 0.04 0.09 0.17 -0.04 1.90 2.15 3duwA1 ARG 188 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 3duwA1 ARG 188 HG2 -0.05 0.03 0.05 -0.04 1.67 1.66 3duwA1 ARG 188 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 3duwA1 ARG 188 HD2 -0.03 0.10 -0.26 -0.04 3.22 2.99 3duwA1 ARG 188 HD3 -0.00 -0.05 -0.14 -0.04 3.22 2.99 3duwA1 ARG 189 H 0.08 0.58 -0.16 -0.55 8.46 8.41 3duwA1 ARG 189 HA 0.06 0.02 0.38 -0.75 4.34 4.04 3duwA1 ARG 189 HB2 0.07 0.15 0.13 -0.04 1.90 2.20 3duwA1 ARG 189 HB3 0.06 -0.07 0.02 -0.04 1.80 1.77 3duwA1 ARG 189 HG2 0.03 0.33 0.06 -0.04 1.67 2.05 3duwA1 ARG 189 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.57 3duwA1 ARG 189 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 3duwA1 ARG 189 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 3duwA1 PHE 190 H 0.22 0.39 -0.39 -0.55 8.34 8.00 3duwA1 PHE 190 HA -0.09 -0.02 0.34 -0.75 4.62 4.10 3duwA1 PHE 190 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.07 3duwA1 PHE 190 HB3 -0.09 0.27 0.20 -0.04 3.06 3.40 3duwA1 PHE 190 HD2 -0.22 0.01 -0.07 -0.04 7.28 6.95 3duwA1 PHE 190 HE2 -0.14 -0.02 -0.06 -0.04 7.38 7.11 3duwA1 PHE 190 HZ -0.09 0.04 -0.14 -0.04 7.32 7.09 3duwA1 TYR 191 H 0.20 0.54 -0.05 -0.55 8.29 8.44 3duwA1 TYR 191 HA -0.37 0.01 0.35 -0.75 4.56 3.80 3duwA1 TYR 191 HB2 -0.07 0.13 0.17 -0.04 3.06 3.25 3duwA1 TYR 191 HB3 -0.11 -0.02 -0.05 -0.04 2.98 2.76 3duwA1 TYR 191 HD2 -0.07 0.13 -0.06 -0.04 7.15 7.11 3duwA1 TYR 191 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 3duwA1 GLU 192 H 0.07 0.53 -0.20 -0.55 8.60 8.45 3duwA1 GLU 192 HA -0.00 0.01 0.38 -0.75 4.29 3.92 3duwA1 GLU 192 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 3duwA1 GLU 192 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 3duwA1 GLU 192 HG2 0.00 -0.05 0.01 -0.04 2.34 2.27 3duwA1 GLU 192 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 3duwA1 LEU 193 H -0.01 0.55 -0.17 -0.55 8.37 8.20 3duwA1 LEU 193 HA 0.06 0.01 0.43 -0.75 4.35 4.10 3duwA1 LEU 193 HB2 0.08 0.09 0.16 -0.04 1.64 1.92 3duwA1 LEU 193 HB3 0.33 -0.03 -0.05 -0.04 1.64 1.85 3duwA1 LEU 193 HG 0.08 0.05 0.04 -0.04 1.64 1.77 3duwA1 LEU 193 HD13 0.17 -0.02 -0.04 -0.04 0.93 0.99 3duwA1 LEU 193 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.91 3duwA1 ILE 194 H -0.36 0.52 -0.18 -0.55 8.25 7.67 3duwA1 ILE 194 HA -0.24 0.01 0.39 -0.75 4.18 3.60 3duwA1 ILE 194 HB -0.42 0.13 0.13 -0.04 1.89 1.69 3duwA1 ILE 194 HG12 -1.37 -0.03 -0.06 -0.04 1.49 -0.01 3duwA1 ILE 194 HG13 -1.37 0.14 0.03 -0.04 1.21 -0.03 3duwA1 ILE 194 HG23 -0.23 -0.01 -0.21 -0.04 0.93 0.44 3duwA1 ILE 194 HD13 -1.28 -0.04 -0.13 -0.04 0.88 -0.61 3duwA1 ALA 195 H -0.09 0.42 -0.21 -0.55 8.40 7.97 3duwA1 ALA 195 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3duwA1 ALA 195 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 3duwA1 ALA 196 H 0.01 0.28 -0.39 -0.55 8.40 7.75 3duwA1 ALA 196 HA 0.01 0.04 0.57 -0.75 4.34 4.21 3duwA1 ALA 196 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 3duwA1 GLU 197 H 0.07 0.42 -0.38 -0.55 8.60 8.17 3duwA1 GLU 197 HA 0.05 0.10 0.86 -0.75 4.29 4.54 3duwA1 GLU 197 HB2 0.25 0.12 0.21 -0.04 2.09 2.62 3duwA1 GLU 197 HB3 0.10 -0.15 0.03 -0.04 1.99 1.93 3duwA1 GLU 197 HG2 0.17 0.07 -0.11 -0.04 2.34 2.42 3duwA1 GLU 197 HG3 0.34 -0.07 -0.09 -0.04 2.34 2.48 3duwA1 PRO 198 HA 0.02 0.14 0.41 -0.51 4.44 4.50 3duwA1 PRO 198 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 3duwA1 PRO 198 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3duwA1 PRO 198 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 3duwA1 PRO 198 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 3duwA1 PRO 198 HD2 0.01 0.00 0.23 -0.04 3.68 3.89 3duwA1 PRO 198 HD3 0.02 0.57 0.31 -0.04 3.65 4.51 3duwA1 ARG 199 H 0.02 0.07 -0.35 -0.55 8.46 7.65 3duwA1 ARG 199 HA 0.02 0.08 0.56 -0.75 4.34 4.25 3duwA1 ARG 199 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 3duwA1 ARG 199 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 3duwA1 ARG 199 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.51 3duwA1 ARG 199 HG3 0.01 0.03 -0.17 -0.04 1.67 1.49 3duwA1 ARG 199 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.11 3duwA1 ARG 199 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 3duwA1 VAL 200 H 0.05 0.54 -0.40 -0.55 8.24 7.88 3duwA1 VAL 200 HA 0.06 0.28 1.08 -0.75 4.13 4.79 3duwA1 VAL 200 HB 0.19 0.11 0.07 -0.04 2.12 2.45 3duwA1 VAL 200 HG13 0.11 -0.03 -0.28 -0.04 0.97 0.74 3duwA1 VAL 200 HG23 0.18 -0.04 -0.27 -0.04 0.95 0.78 3duwA1 SER 201 H 0.02 0.55 0.30 -0.55 8.46 8.79 3duwA1 SER 201 HA -0.01 0.16 0.90 -0.75 4.49 4.79 3duwA1 SER 201 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 3duwA1 SER 201 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 3duwA1 ALA 202 H -0.04 0.24 0.19 -0.55 8.40 8.25 3duwA1 ALA 202 HA -0.04 0.17 0.91 -0.75 4.34 4.63 3duwA1 ALA 202 HB3 -0.13 0.02 -0.03 -0.04 1.41 1.22 3duwA1 THR 203 H -0.07 0.33 0.32 -0.55 8.28 8.31 3duwA1 THR 203 HA -0.05 0.16 0.69 -0.75 4.39 4.44 3duwA1 THR 203 HB -0.03 0.06 -0.07 -0.04 4.32 4.23 3duwA1 THR 203 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.96 3duwA1 ALA 204 H -0.08 0.28 0.19 -0.55 8.40 8.24 3duwA1 ALA 204 HA -0.30 0.29 0.94 -0.75 4.34 4.52 3duwA1 ALA 204 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 3duwA1 LEU 205 H -0.70 0.49 0.32 -0.55 8.37 7.93 3duwA1 LEU 205 HA -0.17 0.19 0.99 -0.75 4.35 4.60 3duwA1 LEU 205 HB2 -0.64 -0.06 0.09 -0.04 1.64 0.99 3duwA1 LEU 205 HB3 -0.15 0.07 0.02 -0.04 1.64 1.54 3duwA1 LEU 205 HG -0.31 -0.01 -0.16 -0.04 1.64 1.12 3duwA1 LEU 205 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3duwA1 LEU 205 HD23 -0.09 0.05 -0.01 -0.04 0.89 0.80 3duwA1 GLN 206 H -0.06 0.20 0.18 -0.55 8.47 8.24 3duwA1 GLN 206 HA -0.01 0.09 0.90 -0.75 4.36 4.59 3duwA1 GLN 206 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 3duwA1 GLN 206 HB3 0.20 0.03 0.08 -0.04 2.02 2.29 3duwA1 GLN 206 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.31 3duwA1 GLN 206 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 3duwA1 GLN 206 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 3duwA1 GLN 206 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 3duwA1 THR 207 H 0.01 0.47 0.16 -0.55 8.28 8.38 3duwA1 THR 207 HA -0.07 0.27 1.01 -0.75 4.39 4.85 3duwA1 THR 207 HB -0.05 0.07 0.02 -0.04 4.32 4.32 3duwA1 THR 207 HG23 0.10 0.03 -0.25 -0.04 1.22 1.05 3duwA1 VAL 208 H -0.21 0.30 0.22 -0.55 8.24 7.99 3duwA1 VAL 208 HA -0.42 0.40 0.90 -0.75 4.13 4.25 3duwA1 VAL 208 HB -2.18 -0.05 0.05 -0.04 2.12 -0.09 3duwA1 VAL 208 HG13 -1.08 -0.01 -0.16 -0.04 0.97 -0.31 3duwA1 VAL 208 HG23 -0.61 0.01 -0.05 -0.04 0.95 0.25 3duwA1 GLY 209 H -0.05 0.37 0.21 -0.55 8.43 8.41 3duwA1 GLY 209 HA2 0.11 0.20 0.28 -0.51 4.01 4.09 3duwA1 GLY 209 HA3 0.02 0.05 0.53 -0.51 4.01 4.10 3duwA1 SER 210 H 0.08 0.17 0.13 -0.55 8.46 8.30 3duwA1 SER 210 HA 0.13 0.11 0.35 -0.75 4.49 4.32 3duwA1 SER 210 HB2 0.06 0.09 0.09 -0.04 3.95 4.15 3duwA1 SER 210 HB3 0.07 0.04 0.16 -0.04 3.93 4.17 3duwA1 LYS 211 H 0.07 -0.01 -0.40 -0.55 8.42 7.52 3duwA1 LYS 211 HA 0.08 0.24 0.70 -0.75 4.32 4.58 3duwA1 LYS 211 HB2 0.04 -0.06 -0.09 -0.04 1.87 1.72 3duwA1 LYS 211 HB3 0.05 0.03 0.05 -0.04 1.79 1.89 3duwA1 LYS 211 HG2 0.05 0.14 -0.09 -0.04 1.46 1.52 3duwA1 LYS 211 HG3 0.04 -0.16 -0.09 -0.04 1.46 1.21 3duwA1 LYS 211 HD2 0.05 0.15 -0.10 -0.04 1.69 1.75 3duwA1 LYS 211 HD3 0.04 -0.16 -0.04 -0.04 1.68 1.48 3duwA1 LYS 211 HE2 0.05 -0.09 -0.05 -0.04 2.99 2.86 3duwA1 LYS 211 HE3 0.07 0.12 -0.05 -0.04 2.99 3.09 3duwA1 GLY 212 H 0.18 0.42 -0.24 -0.55 8.43 8.24 3duwA1 GLY 212 HA2 0.45 0.06 0.32 -0.51 4.01 4.32 3duwA1 GLY 212 HA3 0.21 0.20 0.86 -0.51 4.01 4.77 3duwA1 TYR 213 H 0.27 0.20 0.19 -0.55 8.29 8.40 3duwA1 TYR 213 HA -0.33 0.29 0.91 -0.75 4.56 4.68 3duwA1 TYR 213 HB2 -0.27 0.02 0.08 -0.04 3.06 2.86 3duwA1 TYR 213 HB3 0.08 -0.01 0.25 -0.04 2.98 3.26 3duwA1 TYR 213 HD2 -0.06 0.13 0.00 -0.04 7.15 7.17 3duwA1 TYR 213 HE2 -0.03 0.09 -0.19 -0.04 6.85 6.68 3duwA1 ASP 214 H -0.01 0.80 0.29 -0.55 8.40 8.93 3duwA1 ASP 214 HA -0.23 -0.15 0.66 -0.75 4.63 4.15 3duwA1 ASP 214 HB2 -0.03 0.13 -0.36 -0.04 2.71 2.41 3duwA1 ASP 214 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 3duwA1 GLY 215 H 0.02 0.17 0.31 -0.55 8.43 8.38 3duwA1 GLY 215 HA2 0.08 0.09 0.51 -0.51 4.01 4.18 3duwA1 GLY 215 HA3 -0.00 0.22 0.61 -0.51 4.01 4.32 3duwA1 PHE 216 H -0.16 0.63 0.37 -0.55 8.34 8.62 3duwA1 PHE 216 HA 0.02 0.17 1.01 -0.75 4.62 5.06 3duwA1 PHE 216 HB2 0.06 0.18 0.06 -0.04 3.15 3.41 3duwA1 PHE 216 HB3 0.01 -0.17 -0.11 -0.04 3.06 2.74 3duwA1 PHE 216 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.14 3duwA1 PHE 216 HE2 -0.10 0.05 -0.09 -0.04 7.38 7.20 3duwA1 PHE 216 HZ -0.34 0.04 -0.06 -0.04 7.32 6.92 3duwA1 ILE 217 H 0.16 0.61 0.32 -0.55 8.25 8.79 3duwA1 ILE 217 HA -0.17 0.32 0.99 -0.75 4.18 4.57 3duwA1 ILE 217 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 3duwA1 ILE 217 HG12 -0.35 0.11 -0.06 -0.04 1.49 1.14 3duwA1 ILE 217 HG13 -0.27 -0.13 -0.17 -0.04 1.21 0.59 3duwA1 ILE 217 HG23 -0.22 0.06 -0.05 -0.04 0.93 0.68 3duwA1 ILE 217 HD13 -1.13 0.00 -0.09 -0.04 0.88 -0.38 3duwA1 ALA 219 HA -0.01 0.03 0.52 -0.75 4.34 4.13 3duwA1 ALA 219 HB3 -0.01 -0.05 -0.05 -0.04 1.41 1.26 3duwA1 VAL 220 H 0.02 0.56 0.36 -0.55 8.24 8.62 3duwA1 VAL 220 HA 0.02 0.36 1.10 -0.75 4.13 4.86 3duwA1 VAL 220 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 3duwA1 VAL 220 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 3duwA1 VAL 220 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 3duwA1 VAL 221 H 0.04 0.65 0.23 -0.55 8.24 8.61 3duwA1 VAL 221 HA 0.05 0.23 0.82 -0.75 4.13 4.47 3duwA1 VAL 221 HB 0.04 -0.08 0.24 -0.04 2.12 2.27 3duwA1 VAL 221 HG13 0.02 0.01 -0.13 -0.04 0.97 0.84 3duwA1 VAL 221 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 3duwA1 LYS 222 H 0.03 0.88 0.32 -0.55 8.42 9.09 3duwA1 LYS 222 HA 0.02 0.15 0.71 -0.75 4.32 4.45 3duwA1 LYS 222 HB2 0.02 0.02 -0.05 -0.04 1.87 1.82 3duwA1 LYS 222 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 3duwA1 LYS 222 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 3duwA1 LYS 222 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 3duwA1 LYS 222 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3duwA1 LYS 222 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 3duwA1 LYS 222 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3duwA1 LYS 222 HE3 0.01 0.04 0.05 -0.04 2.99 3.05