============================================================================= 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. PHE 3 1.000 53.797 61.086 26.055 -99.200 -91.000 PHE 7 1.000 42.789 52.160 26.107 -99.200 -91.000 TRP 21 1.040 43.912 38.747 24.408 -99.200 -91.000 TRP6 21 1.020 43.119 40.129 26.150 -99.200 -91.000 PHE 38 1.000 37.718 44.789 17.273 -99.200 -91.000 TRP 40 1.040 40.114 47.982 24.480 -99.200 -91.000 TRP6 40 1.020 40.840 46.323 26.004 -99.200 -91.000 HIS 47 0.900 48.071 32.396 28.820 -99.200 -91.000 PHE 55 1.000 54.898 42.192 22.308 -99.200 -91.000 PHE 88 1.000 53.480 47.061 23.103 -99.200 -91.000 TYR 89 0.840 53.458 55.614 23.826 -99.200 -91.000 PHE 91 1.000 53.452 48.806 29.397 -99.200 -91.000 PHE 95 1.000 47.747 34.386 36.929 -99.200 -91.000 TYR 111 0.840 61.579 57.780 32.042 -99.200 -91.000 HIS 123 0.900 63.274 55.715 24.584 -99.200 -91.000 PHE 127 1.000 63.736 55.883 17.062 -99.200 -91.000 TYR 133 0.840 59.555 59.811 26.437 -99.200 -91.000 PHE 134 1.000 63.892 61.711 29.691 -99.200 -91.000 PHE 169 1.000 41.006 42.002 30.959 -99.200 -91.000 HIS 181 0.900 33.379 26.276 40.052 -99.200 -91.000 HIS 187 0.900 29.683 27.139 39.583 -99.200 -91.000 HIS 196 0.900 33.633 41.476 45.713 -99.200 -91.000 PHE 198 1.000 32.874 43.337 35.501 -99.200 -91.000 HIS 204 0.900 38.364 51.284 46.150 -99.200 -91.000 TYR 221 0.840 30.927 39.090 31.605 -99.200 -91.000 TRP 224 1.040 26.384 41.740 34.896 -99.200 -91.000 TRP6 224 1.020 27.565 39.910 35.826 -99.200 -91.000 PHE 228 1.000 39.454 47.892 31.430 -99.200 -91.000 PHE 238 1.000 42.592 32.777 10.098 -99.200 -91.000 PHE 249 1.000 30.532 27.560 0.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxfA1 ASP 4 HA -0.06 -0.05 0.15 -0.75 4.63 3.92 1dxfA1 ASP 4 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1dxfA1 ASP 4 HB3 -0.09 -0.24 0.26 -0.04 2.70 2.59 1dxfA1 VAL 5 H -0.25 -0.01 0.16 -0.55 8.24 7.59 1dxfA1 VAL 5 HA -0.27 0.14 0.64 -0.75 4.13 3.88 1dxfA1 VAL 5 HB -0.79 -0.11 0.15 -0.04 2.12 1.33 1dxfA1 VAL 5 HG13 -1.19 0.02 -0.08 -0.04 0.97 -0.32 1dxfA1 VAL 5 HG23 -0.19 0.03 0.04 -0.04 0.95 0.79 1dxfA1 PHE 6 H -0.18 -0.02 0.08 -0.55 8.34 7.67 1dxfA1 PHE 6 HA -0.09 0.06 0.62 -0.75 4.62 4.45 1dxfA1 PHE 6 HB2 -0.03 0.00 0.03 -0.04 3.15 3.11 1dxfA1 PHE 6 HB3 -0.04 -0.01 0.02 -0.04 3.06 2.99 1dxfA1 PHE 6 HD2 -0.08 0.10 -0.13 -0.04 7.28 7.13 1dxfA1 PHE 6 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1dxfA1 PHE 6 HZ 0.16 0.00 -0.06 -0.04 7.32 7.38 1dxfA1 PRO 7 HA 0.11 0.01 0.37 -0.51 4.44 4.41 1dxfA1 PRO 7 HB2 0.01 0.07 -0.10 -0.04 2.28 2.22 1dxfA1 PRO 7 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1dxfA1 PRO 7 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1dxfA1 PRO 7 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 1dxfA1 PRO 7 HD2 0.04 0.16 0.32 -0.04 3.68 4.16 1dxfA1 PRO 7 HD3 0.05 0.05 0.11 -0.04 3.65 3.82 1dxfA1 ASN 8 H 0.04 0.15 0.14 -0.55 8.53 8.31 1dxfA1 ASN 8 HA 0.06 0.19 0.56 -0.75 4.76 4.82 1dxfA1 ASN 8 HB2 0.07 0.23 0.28 -0.04 2.88 3.42 1dxfA1 ASN 8 HB3 0.03 -0.04 0.23 -0.04 2.79 2.96 1dxfA1 ASN 8 HD21 0.23 -0.10 -0.02 -0.04 7.03 7.10 1dxfA1 ASN 8 HD22 0.16 0.66 0.14 -0.04 7.74 8.66 1dxfA1 LYS 9 H 0.06 0.36 0.31 -0.55 8.42 8.60 1dxfA1 LYS 9 HA 0.03 0.06 0.37 -0.75 4.32 4.02 1dxfA1 LYS 9 HB2 0.07 0.04 0.16 -0.04 1.87 2.10 1dxfA1 LYS 9 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 1dxfA1 LYS 9 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1dxfA1 LYS 9 HG3 0.03 0.22 0.06 -0.04 1.46 1.73 1dxfA1 LYS 9 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 1dxfA1 LYS 9 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1dxfA1 LYS 9 HE2 0.02 0.14 0.03 -0.04 2.99 3.14 1dxfA1 LYS 9 HE3 0.04 -0.04 0.06 -0.04 2.99 3.01 1dxfA1 PHE 10 H 0.20 0.15 -0.11 -0.55 8.34 8.03 1dxfA1 PHE 10 HA -0.02 0.10 0.41 -0.75 4.62 4.36 1dxfA1 PHE 10 HB2 0.02 0.09 0.10 -0.04 3.15 3.33 1dxfA1 PHE 10 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.04 1dxfA1 PHE 10 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.13 1dxfA1 PHE 10 HE2 -0.36 -0.04 -0.22 -0.04 7.38 6.72 1dxfA1 PHE 10 HZ -1.12 -0.06 -0.22 -0.04 7.32 5.88 1dxfA1 LYS 11 H 0.06 0.12 -0.27 -0.55 8.42 7.78 1dxfA1 LYS 11 HA -0.30 0.02 0.31 -0.75 4.32 3.60 1dxfA1 LYS 11 HB2 0.00 -0.05 0.02 -0.04 1.87 1.81 1dxfA1 LYS 11 HB3 -0.04 0.15 0.04 -0.04 1.79 1.90 1dxfA1 LYS 11 HG2 -0.10 0.01 -0.04 -0.04 1.46 1.29 1dxfA1 LYS 11 HG3 -0.10 -0.08 0.01 -0.04 1.46 1.25 1dxfA1 LYS 11 HD2 -0.02 -0.07 -0.38 -0.04 1.69 1.17 1dxfA1 LYS 11 HD3 -0.05 0.04 0.02 -0.04 1.68 1.64 1dxfA1 LYS 11 HE2 -0.07 -0.06 0.02 -0.04 2.99 2.84 1dxfA1 LYS 11 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.86 1dxfA1 ALA 12 H -0.06 0.27 -0.50 -0.55 8.40 7.57 1dxfA1 ALA 12 HA -0.08 0.07 0.50 -0.75 4.34 4.08 1dxfA1 ALA 12 HB3 -0.03 0.03 0.05 -0.04 1.41 1.43 1dxfA1 ALA 13 H -0.10 0.52 -0.02 -0.55 8.40 8.25 1dxfA1 ALA 13 HA -0.05 0.00 0.39 -0.75 4.34 3.92 1dxfA1 ALA 13 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 1dxfA1 LEU 14 H -0.38 0.45 -0.25 -0.55 8.37 7.65 1dxfA1 LEU 14 HA -0.25 0.02 0.37 -0.75 4.35 3.74 1dxfA1 LEU 14 HB2 -0.42 0.14 0.10 -0.04 1.64 1.41 1dxfA1 LEU 14 HB3 -0.40 0.09 0.02 -0.04 1.64 1.31 1dxfA1 LEU 14 HG -1.16 0.11 -0.04 -0.04 1.64 0.51 1dxfA1 LEU 14 HD13 -1.00 -0.03 -0.17 -0.04 0.93 -0.31 1dxfA1 LEU 14 HD23 -0.64 -0.01 -0.10 -0.04 0.89 0.10 1dxfA1 ALA 15 H -0.16 0.29 -0.24 -0.55 8.40 7.73 1dxfA1 ALA 15 HA -0.09 0.12 0.51 -0.75 4.34 4.13 1dxfA1 ALA 15 HB3 -0.08 0.02 0.17 -0.04 1.41 1.49 1dxfA1 ALA 16 H -0.07 0.51 -0.13 -0.55 8.40 8.17 1dxfA1 ALA 16 HA -0.03 0.04 0.51 -0.75 4.34 4.11 1dxfA1 ALA 16 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.43 1dxfA1 LYS 17 H -0.06 0.29 -1.24 -0.55 8.42 6.85 1dxfA1 LYS 17 HA -0.03 0.10 0.34 -0.75 4.32 3.97 1dxfA1 LYS 17 HB2 -0.00 -0.02 -0.10 -0.04 1.87 1.70 1dxfA1 LYS 17 HB3 0.00 -0.10 0.17 -0.04 1.79 1.82 1dxfA1 LYS 17 HG2 -0.02 0.04 0.09 -0.04 1.46 1.54 1dxfA1 LYS 17 HG3 -0.02 0.21 -0.03 -0.04 1.46 1.58 1dxfA1 LYS 17 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.52 1dxfA1 LYS 17 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.50 1dxfA1 LYS 17 HE2 0.01 -0.15 -0.03 -0.04 2.99 2.78 1dxfA1 LYS 17 HE3 -0.00 0.20 -0.09 -0.04 2.99 3.06 1dxfA1 GLN 18 H -0.03 0.52 -0.23 -0.55 8.47 8.17 1dxfA1 GLN 18 HA 0.02 0.07 0.57 -0.75 4.36 4.26 1dxfA1 GLN 18 HB2 0.01 -0.07 -0.12 -0.04 2.15 1.93 1dxfA1 GLN 18 HB3 0.03 -0.08 0.04 -0.04 2.02 1.98 1dxfA1 GLN 18 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 1dxfA1 GLN 18 HG3 -0.02 0.12 -0.08 -0.04 2.39 2.37 1dxfA1 GLN 18 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1dxfA1 GLN 18 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 1dxfA1 VAL 19 H 0.06 0.07 0.14 -0.55 8.24 7.95 1dxfA1 VAL 19 HA 0.10 0.18 0.59 -0.75 4.13 4.24 1dxfA1 VAL 19 HB 0.08 -0.08 0.18 -0.04 2.12 2.27 1dxfA1 VAL 19 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 1dxfA1 VAL 19 HG23 0.07 0.03 0.06 -0.04 0.95 1.07 1dxfA1 GLN 20 H 0.20 0.55 0.11 -0.55 8.47 8.77 1dxfA1 GLN 20 HA 0.30 0.12 0.86 -0.75 4.36 4.89 1dxfA1 GLN 20 HB2 0.11 -0.08 0.05 -0.04 2.15 2.18 1dxfA1 GLN 20 HB3 0.31 -0.07 -0.14 -0.04 2.02 2.08 1dxfA1 GLN 20 HG2 -0.00 0.26 -0.37 -0.04 2.40 2.24 1dxfA1 GLN 20 HG3 -0.20 -0.03 -0.18 -0.04 2.39 1.94 1dxfA1 GLN 20 HE21 0.10 -0.02 -0.17 -0.04 6.97 6.83 1dxfA1 GLN 20 HE22 0.06 0.00 -0.75 -0.04 7.69 6.96 1dxfA1 ILE 21 H 0.37 0.22 0.13 -0.55 8.25 8.41 1dxfA1 ILE 21 HA 0.41 0.28 0.88 -0.75 4.18 4.99 1dxfA1 ILE 21 HB 0.22 -0.02 0.20 -0.04 1.89 2.26 1dxfA1 ILE 21 HG12 0.20 0.05 -0.10 -0.04 1.49 1.59 1dxfA1 ILE 21 HG13 0.13 0.00 -0.01 -0.04 1.21 1.30 1dxfA1 ILE 21 HG23 0.28 -0.01 -0.08 -0.04 0.93 1.08 1dxfA1 ILE 21 HD13 0.19 0.02 -0.08 -0.04 0.88 0.97 1dxfA1 GLY 22 H 0.14 0.68 0.30 -0.55 8.43 9.00 1dxfA1 GLY 22 HA2 -0.50 0.19 1.11 -0.51 4.01 4.30 1dxfA1 GLY 22 HA3 -2.18 0.01 0.23 -0.51 4.01 1.56 1dxfA1 CYS 23 H -0.77 0.58 0.40 -0.55 8.50 8.17 1dxfA1 CYS 23 HA -0.42 0.11 0.87 -0.75 4.58 4.38 1dxfA1 CYS 23 HB2 -2.39 0.06 -0.19 -0.04 2.97 0.41 1dxfA1 CYS 23 HB3 -1.00 0.03 -0.01 -0.04 2.97 1.95 1dxfA1 TRP 24 H 0.05 0.72 0.53 -0.55 7.97 8.72 1dxfA1 TRP 24 HA -0.21 0.16 0.80 -0.75 4.62 4.61 1dxfA1 TRP 24 HB2 -0.14 0.15 0.17 -0.04 3.23 3.37 1dxfA1 TRP 24 HB3 -0.09 -0.20 0.04 -0.04 3.23 2.94 1dxfA1 TRP 24 HD1 -0.02 -0.05 -0.07 -0.04 7.22 7.04 1dxfA1 TRP 24 HE1 0.03 -0.04 -0.02 -0.04 10.20 10.12 1dxfA1 TRP 24 HE3 -0.21 -0.02 -0.15 -0.04 7.59 7.16 1dxfA1 TRP 24 HZ2 0.01 -0.01 -0.09 -0.04 7.44 7.30 1dxfA1 TRP 24 HZ3 0.07 0.06 -0.18 -0.04 7.13 7.03 1dxfA1 TRP 24 HH2 -0.40 0.04 -0.17 -0.04 7.19 6.62 1dxfA1 SER 25 H -0.27 0.72 0.39 -0.55 8.46 8.75 1dxfA1 SER 25 HA -0.01 -0.08 1.03 -0.75 4.49 4.68 1dxfA1 SER 25 HB2 -0.10 0.11 -0.16 -0.04 3.95 3.77 1dxfA1 SER 25 HB3 -0.11 0.12 0.02 -0.04 3.93 3.92 1dxfA1 ALA 26 H 0.04 -0.07 0.23 -0.55 8.40 8.04 1dxfA1 ALA 26 HA 0.05 0.30 0.89 -0.75 4.34 4.82 1dxfA1 ALA 26 HB3 0.12 0.02 -0.00 -0.04 1.41 1.51 1dxfA1 LEU 27 H -0.01 -0.10 0.15 -0.55 8.37 7.86 1dxfA1 LEU 27 HA -0.03 0.17 0.40 -0.75 4.35 4.14 1dxfA1 LEU 27 HB2 -0.07 -0.04 0.04 -0.04 1.64 1.54 1dxfA1 LEU 27 HB3 -0.10 0.09 0.07 -0.04 1.64 1.66 1dxfA1 LEU 27 HG -0.03 -0.26 0.01 -0.04 1.64 1.31 1dxfA1 LEU 27 HD13 -0.20 0.04 -0.08 -0.04 0.93 0.64 1dxfA1 LEU 27 HD23 -0.07 0.05 -0.02 -0.04 0.89 0.81 1dxfA1 SER 28 H -0.03 -0.09 -0.72 -0.55 8.46 7.08 1dxfA1 SER 28 HA -0.06 -0.01 0.10 -0.75 4.49 3.77 1dxfA1 SER 28 HB2 -0.05 0.10 -0.15 -0.04 3.95 3.81 1dxfA1 SER 28 HB3 -0.10 0.05 0.02 -0.04 3.93 3.86 1dxfA1 ASN 29 H -0.04 0.05 -0.22 -0.55 8.53 7.77 1dxfA1 ASN 29 HA -0.04 0.24 0.51 -0.75 4.76 4.72 1dxfA1 ASN 29 HB2 -0.04 -0.00 0.13 -0.04 2.88 2.93 1dxfA1 ASN 29 HB3 -0.04 0.26 -0.12 -0.04 2.79 2.84 1dxfA1 ASN 29 HD21 -0.09 -0.10 -0.04 -0.04 7.03 6.75 1dxfA1 ASN 29 HD22 -0.06 0.55 -0.21 -0.04 7.74 7.98 1dxfA1 PRO 30 HA -0.02 0.13 0.36 -0.51 4.44 4.40 1dxfA1 PRO 30 HB2 -0.01 0.14 -0.05 -0.04 2.28 2.31 1dxfA1 PRO 30 HB3 -0.01 0.07 -0.17 -0.04 2.02 1.86 1dxfA1 PRO 30 HG2 -0.02 -0.04 0.07 -0.04 2.03 1.99 1dxfA1 PRO 30 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 1dxfA1 PRO 30 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 1dxfA1 PRO 30 HD3 -0.02 0.22 0.17 -0.04 3.65 3.97 1dxfA1 ILE 31 H -0.03 0.10 -0.18 -0.55 8.25 7.59 1dxfA1 ILE 31 HA -0.02 0.19 0.42 -0.75 4.18 4.02 1dxfA1 ILE 31 HB -0.04 -0.08 0.08 -0.04 1.89 1.81 1dxfA1 ILE 31 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 1dxfA1 ILE 31 HG13 -0.02 0.04 0.02 -0.04 1.21 1.21 1dxfA1 ILE 31 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1dxfA1 ILE 31 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.81 1dxfA1 SER 32 H -0.05 0.11 -0.09 -0.55 8.46 7.88 1dxfA1 SER 32 HA -0.05 0.14 0.48 -0.75 4.49 4.30 1dxfA1 SER 32 HB2 -0.12 -0.01 0.04 -0.04 3.95 3.82 1dxfA1 SER 32 HB3 -0.13 0.04 0.06 -0.04 3.93 3.86 1dxfA1 THR 33 H -0.03 0.34 -0.27 -0.55 8.28 7.77 1dxfA1 THR 33 HA -0.02 -0.06 0.39 -0.75 4.39 3.95 1dxfA1 THR 33 HB -0.01 0.12 0.02 -0.04 4.32 4.40 1dxfA1 THR 33 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.03 1dxfA1 GLU 34 H -0.01 0.38 -0.38 -0.55 8.60 8.04 1dxfA1 GLU 34 HA -0.00 0.22 0.34 -0.75 4.29 4.10 1dxfA1 GLU 34 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 1dxfA1 GLU 34 HB3 -0.01 0.02 0.15 -0.04 1.99 2.12 1dxfA1 GLU 34 HG2 0.00 -0.09 -0.17 -0.04 2.34 2.04 1dxfA1 GLU 34 HG3 -0.00 0.20 0.09 -0.04 2.34 2.59 1dxfA1 VAL 35 H -0.01 0.21 -0.29 -0.55 8.24 7.60 1dxfA1 VAL 35 HA 0.01 0.10 0.41 -0.75 4.13 3.90 1dxfA1 VAL 35 HB -0.00 0.07 0.15 -0.04 2.12 2.30 1dxfA1 VAL 35 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1dxfA1 VAL 35 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 1dxfA1 LEU 36 H 0.01 0.44 -0.17 -0.55 8.37 8.10 1dxfA1 LEU 36 HA 0.08 -0.03 0.38 -0.75 4.35 4.03 1dxfA1 LEU 36 HB2 0.00 -0.05 0.08 -0.04 1.64 1.64 1dxfA1 LEU 36 HB3 0.00 0.22 0.09 -0.04 1.64 1.92 1dxfA1 LEU 36 HG 0.02 0.06 -0.22 -0.04 1.64 1.46 1dxfA1 LEU 36 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1dxfA1 LEU 36 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 1dxfA1 GLY 37 H 0.03 0.47 -0.46 -0.55 8.43 7.92 1dxfA1 GLY 37 HA2 0.06 -0.06 0.33 -0.51 4.01 3.83 1dxfA1 GLY 37 HA3 0.03 0.19 0.25 -0.51 4.01 3.97 1dxfA1 LEU 38 H 0.04 0.40 -0.58 -0.55 8.37 7.68 1dxfA1 LEU 38 HA 0.02 0.14 0.66 -0.75 4.35 4.41 1dxfA1 LEU 38 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1dxfA1 LEU 38 HB3 0.01 -0.07 0.07 -0.04 1.64 1.62 1dxfA1 LEU 38 HG 0.02 0.22 0.08 -0.04 1.64 1.91 1dxfA1 LEU 38 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 1dxfA1 LEU 38 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1dxfA1 ALA 39 H 0.07 0.33 -0.17 -0.55 8.40 8.08 1dxfA1 ALA 39 HA -0.04 0.02 0.32 -0.75 4.34 3.89 1dxfA1 ALA 39 HB3 0.05 -0.02 0.08 -0.04 1.41 1.47 1dxfA1 GLY 40 H 0.01 0.14 -0.36 -0.55 8.43 7.67 1dxfA1 GLY 40 HA2 -0.02 0.04 0.22 -0.51 4.01 3.75 1dxfA1 GLY 40 HA3 -0.10 0.19 0.81 -0.51 4.01 4.40 1dxfA1 PHE 41 H 0.02 -0.03 -0.11 -0.55 8.34 7.66 1dxfA1 PHE 41 HA 0.04 0.09 0.38 -0.75 4.62 4.37 1dxfA1 PHE 41 HB2 -0.04 -0.04 -0.07 -0.04 3.15 2.95 1dxfA1 PHE 41 HB3 -0.09 0.06 0.13 -0.04 3.06 3.13 1dxfA1 PHE 41 HD2 -0.03 0.09 -0.20 -0.04 7.28 7.10 1dxfA1 PHE 41 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.21 1dxfA1 PHE 41 HZ 0.00 -0.04 -0.12 -0.04 7.32 7.12 1dxfA1 ASP 42 H 0.34 0.69 0.36 -0.55 8.40 9.24 1dxfA1 ASP 42 HA 0.22 0.18 0.52 -0.75 4.63 4.80 1dxfA1 ASP 42 HB2 0.67 -0.10 -0.03 -0.04 2.71 3.20 1dxfA1 ASP 42 HB3 0.38 0.03 0.06 -0.04 2.70 3.13 1dxfA1 TRP 43 H 0.22 0.25 -0.05 -0.55 7.97 7.83 1dxfA1 TRP 43 HA -0.20 0.19 0.60 -0.75 4.62 4.45 1dxfA1 TRP 43 HB2 -0.42 0.05 -0.13 -0.04 3.23 2.68 1dxfA1 TRP 43 HB3 -0.64 0.13 -0.20 -0.04 3.23 2.48 1dxfA1 TRP 43 HD1 0.23 -0.08 -0.58 -0.04 7.22 6.75 1dxfA1 TRP 43 HE1 0.29 0.43 -0.53 -0.04 10.20 10.34 1dxfA1 TRP 43 HE3 -0.14 0.06 -0.37 -0.04 7.59 7.10 1dxfA1 TRP 43 HZ2 0.38 -0.02 -0.81 -0.04 7.44 6.95 1dxfA1 TRP 43 HZ3 -0.09 -0.04 -0.29 -0.04 7.13 6.67 1dxfA1 TRP 43 HH2 0.50 -0.03 -0.29 -0.04 7.19 7.33 1dxfA1 LEU 44 H -0.05 0.69 0.11 -0.55 8.37 8.56 1dxfA1 LEU 44 HA -0.39 0.19 0.97 -0.75 4.35 4.38 1dxfA1 LEU 44 HB2 -0.09 0.07 -0.04 -0.04 1.64 1.54 1dxfA1 LEU 44 HB3 -0.16 -0.07 -0.15 -0.04 1.64 1.22 1dxfA1 LEU 44 HG -0.02 -0.02 -0.42 -0.04 1.64 1.13 1dxfA1 LEU 44 HD13 0.00 0.03 -0.25 -0.04 0.93 0.68 1dxfA1 LEU 44 HD23 -0.23 -0.02 -0.10 -0.04 0.89 0.49 1dxfA1 VAL 45 H -0.54 0.44 0.20 -0.55 8.24 7.79 1dxfA1 VAL 45 HA -0.39 0.36 0.80 -0.75 4.13 4.15 1dxfA1 VAL 45 HB -1.72 -0.15 0.14 -0.04 2.12 0.35 1dxfA1 VAL 45 HG13 -1.22 -0.02 -0.32 -0.04 0.97 -0.64 1dxfA1 VAL 45 HG23 -0.61 0.02 -0.24 -0.04 0.95 0.07 1dxfA1 LEU 46 H -0.25 0.86 0.31 -0.55 8.37 8.74 1dxfA1 LEU 46 HA -0.08 -0.01 0.62 -0.75 4.35 4.13 1dxfA1 LEU 46 HB2 -0.02 0.04 0.14 -0.04 1.64 1.75 1dxfA1 LEU 46 HB3 0.34 -0.03 -0.04 -0.04 1.64 1.88 1dxfA1 LEU 46 HG 0.03 0.09 -0.08 -0.04 1.64 1.63 1dxfA1 LEU 46 HD13 0.27 0.03 -0.16 -0.04 0.93 1.02 1dxfA1 LEU 46 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1dxfA1 ASP 47 H -0.16 0.47 0.32 -0.55 8.40 8.48 1dxfA1 ASP 47 HA -0.11 -0.03 0.51 -0.75 4.63 4.25 1dxfA1 ASP 47 HB2 -0.06 0.03 0.18 -0.04 2.71 2.82 1dxfA1 ASP 47 HB3 0.12 0.03 0.26 -0.04 2.70 3.06 1dxfA1 GLY 48 H 0.04 0.50 0.37 -0.55 8.43 8.79 1dxfA1 GLY 48 HA2 0.13 0.17 0.83 -0.51 4.01 4.63 1dxfA1 GLY 48 HA3 0.29 0.01 0.33 -0.51 4.01 4.13 1dxfA1 GLU 49 H 0.09 -0.15 -0.06 -0.55 8.60 7.93 1dxfA1 GLU 49 HA -0.02 0.28 1.09 -0.75 4.29 4.88 1dxfA1 GLU 49 HB2 0.04 0.28 -0.05 -0.04 2.09 2.33 1dxfA1 GLU 49 HB3 0.10 -0.17 0.07 -0.04 1.99 1.95 1dxfA1 GLU 49 HG2 -0.49 -0.04 -0.27 -0.04 2.34 1.50 1dxfA1 GLU 49 HG3 -0.06 0.20 0.13 -0.04 2.34 2.57 1dxfA1 HIS 50 H 0.19 -0.03 0.06 -0.55 8.41 8.09 1dxfA1 HIS 50 HA 0.08 0.30 0.91 -0.75 4.63 5.16 1dxfA1 HIS 50 HB2 0.15 -0.08 0.05 -0.04 3.26 3.35 1dxfA1 HIS 50 HB3 0.08 0.00 0.13 -0.04 3.20 3.37 1dxfA1 HIS 50 HD2 0.13 -0.04 -0.07 -0.04 6.97 6.94 1dxfA1 HIS 50 HE1 0.10 0.01 -0.02 -0.04 7.75 7.79 1dxfA1 ALA 51 H 0.10 0.12 -0.18 -0.55 8.40 7.89 1dxfA1 ALA 51 HA 0.08 0.20 0.84 -0.75 4.34 4.70 1dxfA1 ALA 51 HB3 0.08 0.10 0.15 -0.04 1.41 1.70 1dxfA1 PRO 52 HA -0.03 0.12 0.37 -0.51 4.44 4.38 1dxfA1 PRO 52 HB2 -0.03 0.02 0.19 -0.04 2.28 2.42 1dxfA1 PRO 52 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1dxfA1 PRO 52 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 1dxfA1 PRO 52 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1dxfA1 PRO 52 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 1dxfA1 PRO 52 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 1dxfA1 ASN 53 H -0.09 0.83 0.15 -0.55 8.53 8.88 1dxfA1 ASN 53 HA -0.30 0.12 0.90 -0.75 4.76 4.73 1dxfA1 ASN 53 HB2 -0.18 0.32 0.07 -0.04 2.88 3.05 1dxfA1 ASN 53 HB3 -1.15 -0.04 -0.15 -0.04 2.79 1.40 1dxfA1 ASN 53 HD21 -0.03 -0.27 -0.21 -0.04 7.03 6.48 1dxfA1 ASN 53 HD22 -0.01 0.39 -0.06 -0.04 7.74 8.01 1dxfA1 ASP 54 H -0.53 0.12 0.19 -0.55 8.40 7.63 1dxfA1 ASP 54 HA -0.15 0.24 0.60 -0.75 4.63 4.57 1dxfA1 ASP 54 HB2 -0.04 -0.15 0.18 -0.04 2.71 2.67 1dxfA1 ASP 54 HB3 -0.07 0.20 0.02 -0.04 2.70 2.81 1dxfA1 ILE 55 H 0.07 0.22 0.16 -0.55 8.25 8.15 1dxfA1 ILE 55 HA 0.33 0.12 0.39 -0.75 4.18 4.27 1dxfA1 ILE 55 HB 0.07 -0.03 0.13 -0.04 1.89 2.02 1dxfA1 ILE 55 HG12 0.13 -0.08 0.15 -0.04 1.49 1.65 1dxfA1 ILE 55 HG13 0.09 0.04 0.06 -0.04 1.21 1.36 1dxfA1 ILE 55 HG23 0.09 0.03 -0.03 -0.04 0.93 0.99 1dxfA1 ILE 55 HD13 0.17 0.03 -0.05 -0.04 0.88 0.99 1dxfA1 SER 56 H -0.00 0.06 -0.14 -0.55 8.46 7.84 1dxfA1 SER 56 HA 0.01 0.12 0.35 -0.75 4.49 4.21 1dxfA1 SER 56 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 1dxfA1 SER 56 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1dxfA1 THR 57 H -0.14 0.09 -0.34 -0.55 8.28 7.34 1dxfA1 THR 57 HA -0.05 0.22 0.88 -0.75 4.39 4.68 1dxfA1 THR 57 HB -0.12 0.00 -0.06 -0.04 4.32 4.10 1dxfA1 THR 57 HG23 -0.10 0.03 0.01 -0.04 1.22 1.11 1dxfA1 PHE 58 H -0.09 0.58 0.07 -0.55 8.34 8.35 1dxfA1 PHE 58 HA 0.05 -0.03 0.30 -0.75 4.62 4.19 1dxfA1 PHE 58 HB2 0.08 0.03 0.13 -0.04 3.15 3.35 1dxfA1 PHE 58 HB3 0.14 0.05 -0.11 -0.04 3.06 3.10 1dxfA1 PHE 58 HD2 0.14 -0.05 -0.26 -0.04 7.28 7.07 1dxfA1 PHE 58 HE2 -0.04 -0.01 -0.26 -0.04 7.38 7.03 1dxfA1 PHE 58 HZ -0.11 -0.02 -0.22 -0.04 7.32 6.93 1dxfA1 ILE 59 H 0.11 0.37 -0.11 -0.55 8.25 8.07 1dxfA1 ILE 59 HA -0.05 0.10 0.37 -0.75 4.18 3.84 1dxfA1 ILE 59 HB 0.02 0.03 0.06 -0.04 1.89 1.97 1dxfA1 ILE 59 HG12 -0.01 0.08 0.06 -0.04 1.49 1.58 1dxfA1 ILE 59 HG13 0.06 0.04 0.10 -0.04 1.21 1.37 1dxfA1 ILE 59 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 1dxfA1 ILE 59 HD13 0.04 -0.02 0.02 -0.04 0.88 0.87 1dxfA1 PRO 60 HA -0.01 0.08 0.43 -0.51 4.44 4.44 1dxfA1 PRO 60 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1dxfA1 PRO 60 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1dxfA1 PRO 60 HG2 -0.01 0.09 0.16 -0.04 2.03 2.23 1dxfA1 PRO 60 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.04 1dxfA1 PRO 60 HD2 0.01 0.14 -0.48 -0.04 3.68 3.31 1dxfA1 PRO 60 HD3 0.02 0.03 -0.05 -0.04 3.65 3.61 1dxfA1 GLN 61 H 0.02 0.37 -0.32 -0.55 8.47 7.99 1dxfA1 GLN 61 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 1dxfA1 GLN 61 HB2 0.09 0.15 -0.01 -0.04 2.15 2.33 1dxfA1 GLN 61 HB3 0.03 -0.09 -0.13 -0.04 2.02 1.79 1dxfA1 GLN 61 HG2 -0.00 -0.12 -0.49 -0.04 2.40 1.75 1dxfA1 GLN 61 HG3 0.00 0.26 -0.13 -0.04 2.39 2.49 1dxfA1 GLN 61 HE21 -0.04 -0.13 -0.25 -0.04 6.97 6.51 1dxfA1 GLN 61 HE22 -0.02 0.25 -0.49 -0.04 7.69 7.38 1dxfA1 LEU 62 H -0.04 0.47 -0.21 -0.55 8.37 8.04 1dxfA1 LEU 62 HA -0.11 -0.02 0.30 -0.75 4.35 3.77 1dxfA1 LEU 62 HB2 -0.17 0.11 0.15 -0.04 1.64 1.68 1dxfA1 LEU 62 HB3 -0.22 0.02 0.11 -0.04 1.64 1.51 1dxfA1 LEU 62 HG -0.42 -0.02 -0.08 -0.04 1.64 1.08 1dxfA1 LEU 62 HD13 -1.04 -0.02 -0.26 -0.04 0.93 -0.44 1dxfA1 LEU 62 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.30 1dxfA1 ALA 64 HA -0.01 -0.10 0.33 -0.75 4.34 3.81 1dxfA1 ALA 64 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1dxfA1 LEU 65 H -0.02 0.45 -1.19 -0.55 8.37 7.07 1dxfA1 LEU 65 HA -0.00 0.03 0.51 -0.75 4.35 4.13 1dxfA1 LEU 65 HB2 -0.03 0.10 0.04 -0.04 1.64 1.71 1dxfA1 LEU 65 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 1dxfA1 LEU 65 HG -0.01 0.14 -0.12 -0.04 1.64 1.60 1dxfA1 LEU 65 HD13 -0.01 -0.05 -0.14 -0.04 0.93 0.68 1dxfA1 LEU 65 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1dxfA1 LYS 66 H -0.02 0.17 0.06 -0.55 8.42 8.08 1dxfA1 LYS 66 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1dxfA1 LYS 66 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1dxfA1 LYS 66 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1dxfA1 LYS 66 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.45 1dxfA1 LYS 66 HG3 -0.02 0.28 0.04 -0.04 1.46 1.72 1dxfA1 LYS 66 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 1dxfA1 LYS 66 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.52 1dxfA1 LYS 66 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1dxfA1 LYS 66 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1dxfA1 GLY 67 H 0.00 0.14 0.22 -0.55 8.43 8.24 1dxfA1 GLY 67 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 1dxfA1 GLY 67 HA3 0.00 0.05 0.50 -0.51 4.01 4.05 1dxfA1 SER 68 H 0.01 0.42 -0.06 -0.55 8.46 8.28 1dxfA1 SER 68 HA 0.02 0.10 0.84 -0.75 4.49 4.69 1dxfA1 SER 68 HB2 0.01 -0.01 0.01 -0.04 3.95 3.93 1dxfA1 SER 68 HB3 0.01 0.32 0.18 -0.04 3.93 4.40 1dxfA1 ALA 69 H 0.03 0.15 0.16 -0.55 8.40 8.20 1dxfA1 ALA 69 HA 0.04 0.07 0.44 -0.75 4.34 4.14 1dxfA1 ALA 69 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1dxfA1 SER 70 H 0.05 -0.03 -0.16 -0.55 8.46 7.78 1dxfA1 SER 70 HA 0.09 0.13 0.07 -0.75 4.49 4.04 1dxfA1 SER 70 HB2 0.04 -0.01 -0.12 -0.04 3.95 3.82 1dxfA1 SER 70 HB3 0.05 -0.17 -0.36 -0.04 3.93 3.41 1dxfA1 ALA 71 H 0.01 0.52 0.16 -0.55 8.40 8.54 1dxfA1 ALA 71 HA -0.04 0.20 0.64 -0.75 4.34 4.40 1dxfA1 ALA 71 HB3 -0.39 -0.03 0.14 -0.04 1.41 1.09 1dxfA1 PRO 72 HA -0.03 0.06 0.63 -0.51 4.44 4.59 1dxfA1 PRO 72 HB2 0.01 -0.02 0.13 -0.04 2.28 2.35 1dxfA1 PRO 72 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1dxfA1 PRO 72 HG2 -0.03 0.09 0.09 -0.04 2.03 2.14 1dxfA1 PRO 72 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.04 1dxfA1 PRO 72 HD2 0.04 0.03 0.28 -0.04 3.68 3.98 1dxfA1 PRO 72 HD3 0.00 0.41 0.37 -0.04 3.65 4.39 1dxfA1 VAL 73 H -0.09 0.62 0.36 -0.55 8.24 8.58 1dxfA1 VAL 73 HA -0.17 0.27 0.92 -0.75 4.13 4.40 1dxfA1 VAL 73 HB -0.10 -0.16 -0.15 -0.04 2.12 1.67 1dxfA1 VAL 73 HG13 -0.11 -0.01 -0.45 -0.04 0.97 0.36 1dxfA1 VAL 73 HG23 -0.05 0.05 -0.34 -0.04 0.95 0.57 1dxfA1 VAL 74 H -0.76 0.60 0.26 -0.55 8.24 7.79 1dxfA1 VAL 74 HA -0.77 0.23 0.98 -0.75 4.13 3.82 1dxfA1 VAL 74 HB -3.85 0.04 -0.00 -0.04 2.12 -1.73 1dxfA1 VAL 74 HG13 -1.41 0.03 0.03 -0.04 0.97 -0.42 1dxfA1 VAL 74 HG23 -1.21 -0.00 -0.16 -0.04 0.95 -0.47 1dxfA1 ARG 75 H -0.35 0.42 0.08 -0.55 8.46 8.06 1dxfA1 ARG 75 HA -0.16 0.29 0.92 -0.75 4.34 4.63 1dxfA1 ARG 75 HB2 -0.31 -0.01 -0.08 -0.04 1.90 1.45 1dxfA1 ARG 75 HB3 -0.05 -0.29 0.23 -0.04 1.80 1.65 1dxfA1 ARG 75 HG2 -0.01 0.16 -0.06 -0.04 1.67 1.71 1dxfA1 ARG 75 HG3 0.12 -0.08 -0.10 -0.04 1.67 1.57 1dxfA1 ARG 75 HD2 0.08 0.30 -0.19 -0.04 3.22 3.37 1dxfA1 ARG 75 HD3 0.16 -0.03 -0.14 -0.04 3.22 3.16 1dxfA1 VAL 76 H -0.07 0.32 0.07 -0.55 8.24 8.01 1dxfA1 VAL 76 HA -0.04 0.06 0.32 -0.75 4.13 3.72 1dxfA1 VAL 76 HB 0.04 -0.00 0.11 -0.04 2.12 2.23 1dxfA1 VAL 76 HG13 0.09 0.02 -0.03 -0.04 0.97 1.00 1dxfA1 VAL 76 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 1dxfA1 PRO 77 HA 0.03 0.02 0.46 -0.51 4.44 4.43 1dxfA1 PRO 77 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 1dxfA1 PRO 77 HB3 0.03 0.32 0.25 -0.04 2.02 2.58 1dxfA1 PRO 77 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 1dxfA1 PRO 77 HG3 0.05 0.02 0.12 -0.04 2.03 2.18 1dxfA1 PRO 77 HD2 0.05 0.04 0.22 -0.04 3.68 3.94 1dxfA1 PRO 77 HD3 0.08 0.18 0.17 -0.04 3.65 4.04 1dxfA1 THR 78 H 0.05 0.23 -0.19 -0.55 8.28 7.82 1dxfA1 THR 78 HA 0.10 0.12 0.32 -0.75 4.39 4.18 1dxfA1 THR 78 HB 0.05 0.19 -0.28 -0.04 4.32 4.23 1dxfA1 THR 78 HG23 0.03 -0.03 -0.30 -0.04 1.22 0.88 1dxfA1 ASN 79 H 0.07 0.21 0.03 -0.55 8.53 8.30 1dxfA1 ASN 79 HA 0.04 0.14 0.72 -0.75 4.76 4.90 1dxfA1 ASN 79 HB2 0.07 0.14 -0.03 -0.04 2.88 3.01 1dxfA1 ASN 79 HB3 0.06 -0.02 0.19 -0.04 2.79 2.98 1dxfA1 ASN 79 HD21 0.02 0.16 0.00 -0.04 7.03 7.16 1dxfA1 ASN 79 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 1dxfA1 GLU 80 H 0.02 0.42 0.10 -0.55 8.60 8.59 1dxfA1 GLU 80 HA 0.01 0.19 0.61 -0.75 4.29 4.35 1dxfA1 GLU 80 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 1dxfA1 GLU 80 HB3 0.02 0.10 -0.18 -0.04 1.99 1.88 1dxfA1 GLU 80 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 1dxfA1 GLU 80 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 1dxfA1 PRO 81 HA -0.03 0.11 0.42 -0.51 4.44 4.43 1dxfA1 PRO 81 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 1dxfA1 PRO 81 HB3 -0.03 0.11 0.06 -0.04 2.02 2.11 1dxfA1 PRO 81 HG2 -0.00 -0.06 0.09 -0.04 2.03 2.02 1dxfA1 PRO 81 HG3 -0.01 0.11 0.05 -0.04 2.03 2.15 1dxfA1 PRO 81 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1dxfA1 PRO 81 HD3 -0.01 0.19 0.11 -0.04 3.65 3.91 1dxfA1 VAL 82 H 0.00 0.12 -0.13 -0.55 8.24 7.69 1dxfA1 VAL 82 HA 0.01 0.13 0.42 -0.75 4.13 3.94 1dxfA1 VAL 82 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1dxfA1 VAL 82 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1dxfA1 VAL 82 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1dxfA1 ILE 83 H 0.02 0.15 -0.07 -0.55 8.25 7.80 1dxfA1 ILE 83 HA 0.05 0.05 0.43 -0.75 4.18 3.95 1dxfA1 ILE 83 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 1dxfA1 ILE 83 HG12 0.06 0.03 0.05 -0.04 1.49 1.60 1dxfA1 ILE 83 HG13 0.07 0.01 -0.06 -0.04 1.21 1.19 1dxfA1 ILE 83 HG23 0.04 0.05 0.03 -0.04 0.93 1.00 1dxfA1 ILE 83 HD13 0.08 -0.01 0.07 -0.04 0.88 0.98 1dxfA1 ILE 84 H 0.01 0.26 -0.23 -0.55 8.25 7.74 1dxfA1 ILE 84 HA 0.12 0.02 0.36 -0.75 4.18 3.93 1dxfA1 ILE 84 HB -0.07 0.06 0.07 -0.04 1.89 1.90 1dxfA1 ILE 84 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1dxfA1 ILE 84 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 1dxfA1 ILE 84 HG23 -0.37 0.04 -0.27 -0.04 0.93 0.29 1dxfA1 ILE 84 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 1dxfA1 LYS 85 H -0.01 0.48 -0.17 -0.55 8.42 8.17 1dxfA1 LYS 85 HA -0.04 0.12 0.44 -0.75 4.32 4.08 1dxfA1 LYS 85 HB2 -0.01 0.07 0.20 -0.04 1.87 2.09 1dxfA1 LYS 85 HB3 0.01 0.15 0.29 -0.04 1.79 2.20 1dxfA1 LYS 85 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 1dxfA1 LYS 85 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1dxfA1 LYS 85 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 1dxfA1 LYS 85 HD3 0.02 0.01 0.06 -0.04 1.68 1.73 1dxfA1 LYS 85 HE2 0.02 0.04 0.10 -0.04 2.99 3.11 1dxfA1 LYS 85 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1dxfA1 ARG 86 H 0.03 0.50 -0.01 -0.55 8.46 8.43 1dxfA1 ARG 86 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1dxfA1 ARG 86 HB2 0.06 0.06 0.16 -0.04 1.90 2.14 1dxfA1 ARG 86 HB3 0.06 -0.07 0.06 -0.04 1.80 1.81 1dxfA1 ARG 86 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 1dxfA1 ARG 86 HG3 0.03 0.21 0.12 -0.04 1.67 1.99 1dxfA1 ARG 86 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1dxfA1 ARG 86 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.15 1dxfA1 LEU 87 H 0.09 0.55 -0.27 -0.55 8.37 8.20 1dxfA1 LEU 87 HA 0.13 -0.03 0.48 -0.75 4.35 4.17 1dxfA1 LEU 87 HB2 0.25 0.15 0.12 -0.04 1.64 2.12 1dxfA1 LEU 87 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1dxfA1 LEU 87 HG 0.07 0.11 0.05 -0.04 1.64 1.84 1dxfA1 LEU 87 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.65 1dxfA1 LEU 87 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1dxfA1 LEU 88 H 0.11 0.48 -0.17 -0.55 8.37 8.24 1dxfA1 LEU 88 HA 0.24 0.20 0.59 -0.75 4.35 4.62 1dxfA1 LEU 88 HB2 -0.01 0.11 0.22 -0.04 1.64 1.91 1dxfA1 LEU 88 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 1dxfA1 LEU 88 HG -0.11 0.01 -0.00 -0.04 1.64 1.50 1dxfA1 LEU 88 HD13 -0.23 -0.05 -0.05 -0.04 0.93 0.57 1dxfA1 LEU 88 HD23 -0.03 0.04 0.01 -0.04 0.89 0.86 1dxfA1 ASP 89 H -0.04 0.42 -0.08 -0.55 8.40 8.15 1dxfA1 ASP 89 HA -0.36 0.04 0.49 -0.75 4.63 4.04 1dxfA1 ASP 89 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 1dxfA1 ASP 89 HB3 -0.15 -0.10 0.01 -0.04 2.70 2.42 1dxfA1 ILE 90 H -0.03 0.34 -0.21 -0.55 8.25 7.81 1dxfA1 ILE 90 HA -0.06 -0.01 0.58 -0.75 4.18 3.94 1dxfA1 ILE 90 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 1dxfA1 ILE 90 HG12 0.06 0.13 0.15 -0.04 1.49 1.78 1dxfA1 ILE 90 HG13 -0.09 0.14 -0.10 -0.04 1.21 1.11 1dxfA1 ILE 90 HG23 0.04 0.01 0.06 -0.04 0.93 1.00 1dxfA1 ILE 90 HD13 0.14 -0.05 -0.05 -0.04 0.88 0.88 1dxfA1 GLY 91 H -0.20 0.20 -0.47 -0.55 8.43 7.41 1dxfA1 GLY 91 HA2 -0.39 0.05 -0.01 -0.51 4.01 3.15 1dxfA1 GLY 91 HA3 -0.34 0.20 0.81 -0.51 4.01 4.17 1dxfA1 PHE 92 H -0.20 0.25 0.19 -0.55 8.34 8.02 1dxfA1 PHE 92 HA -0.36 0.14 0.86 -0.75 4.62 4.50 1dxfA1 PHE 92 HB2 -0.40 0.20 0.07 -0.04 3.15 2.98 1dxfA1 PHE 92 HB3 -0.89 -0.02 -0.04 -0.04 3.06 2.07 1dxfA1 PHE 92 HD2 -0.40 0.09 -0.04 -0.04 7.28 6.89 1dxfA1 PHE 92 HE2 -0.65 -0.06 -0.20 -0.04 7.38 6.42 1dxfA1 PHE 92 HZ -0.48 -0.06 -0.12 -0.04 7.32 6.63 1dxfA1 TYR 93 H 0.09 0.20 0.25 -0.55 8.29 8.28 1dxfA1 TYR 93 HA 0.27 0.23 0.96 -0.75 4.56 5.27 1dxfA1 TYR 93 HB2 0.12 -0.02 0.13 -0.04 3.06 3.25 1dxfA1 TYR 93 HB3 0.19 0.14 0.27 -0.04 2.98 3.55 1dxfA1 TYR 93 HD2 0.16 0.01 0.03 -0.04 7.15 7.31 1dxfA1 TYR 93 HE2 0.10 -0.01 0.00 -0.04 6.85 6.90 1dxfA1 ASN 94 H 0.04 0.13 0.19 -0.55 8.53 8.33 1dxfA1 ASN 94 HA 0.23 0.18 0.98 -0.75 4.76 5.39 1dxfA1 ASN 94 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1dxfA1 ASN 94 HB3 0.13 -0.01 -0.05 -0.04 2.79 2.82 1dxfA1 ASN 94 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.97 1dxfA1 ASN 94 HD22 -0.10 0.17 -0.25 -0.04 7.74 7.52 1dxfA1 PHE 95 H 0.25 0.81 0.26 -0.55 8.34 9.11 1dxfA1 PHE 95 HA -0.17 0.24 1.15 -0.75 4.62 5.08 1dxfA1 PHE 95 HB2 -0.07 0.08 0.04 -0.04 3.15 3.16 1dxfA1 PHE 95 HB3 -0.10 -0.07 -0.09 -0.04 3.06 2.76 1dxfA1 PHE 95 HD2 -0.08 -0.05 -0.30 -0.04 7.28 6.80 1dxfA1 PHE 95 HE2 -0.06 0.06 -0.22 -0.04 7.38 7.12 1dxfA1 PHE 95 HZ -0.04 0.03 -0.27 -0.04 7.32 7.01 1dxfA1 LEU 96 H -0.10 0.63 0.31 -0.55 8.37 8.66 1dxfA1 LEU 96 HA -0.00 0.28 0.82 -0.75 4.35 4.70 1dxfA1 LEU 96 HB2 -0.17 0.02 -0.16 -0.04 1.64 1.29 1dxfA1 LEU 96 HB3 -0.07 -0.12 -0.03 -0.04 1.64 1.38 1dxfA1 LEU 96 HG -0.10 0.05 -0.24 -0.04 1.64 1.31 1dxfA1 LEU 96 HD13 -0.26 -0.04 -0.22 -0.04 0.93 0.37 1dxfA1 LEU 96 HD23 -0.15 0.04 -0.23 -0.04 0.89 0.51 1dxfA1 ILE 97 H 0.06 0.86 0.22 -0.55 8.25 8.84 1dxfA1 ILE 97 HA 0.06 0.19 0.82 -0.75 4.18 4.50 1dxfA1 ILE 97 HB 0.06 -0.09 0.07 -0.04 1.89 1.89 1dxfA1 ILE 97 HG12 0.05 0.07 -0.26 -0.04 1.49 1.31 1dxfA1 ILE 97 HG13 0.02 0.02 -0.18 -0.04 1.21 1.03 1dxfA1 ILE 97 HG23 0.06 0.04 -0.22 -0.04 0.93 0.76 1dxfA1 ILE 97 HD13 0.08 0.02 -0.34 -0.04 0.88 0.60 1dxfA1 PRO 98 HA 0.04 -0.07 0.38 -0.51 4.44 4.29 1dxfA1 PRO 98 HB2 0.24 0.04 -0.15 -0.04 2.28 2.37 1dxfA1 PRO 98 HB3 0.10 -0.05 -0.01 -0.04 2.02 2.02 1dxfA1 PRO 98 HG2 0.11 0.02 -0.36 -0.04 2.03 1.76 1dxfA1 PRO 98 HG3 0.10 0.12 -0.08 -0.04 2.03 2.13 1dxfA1 PRO 98 HD2 0.08 -0.01 -0.07 -0.04 3.68 3.64 1dxfA1 PRO 98 HD3 0.06 0.38 0.20 -0.04 3.65 4.25 1dxfA1 PHE 99 H -0.21 0.04 0.09 -0.55 8.34 7.71 1dxfA1 PHE 99 HA 0.08 -0.05 0.28 -0.75 4.62 4.17 1dxfA1 PHE 99 HB2 0.06 0.10 -0.14 -0.04 3.15 3.12 1dxfA1 PHE 99 HB3 0.05 -0.04 0.11 -0.04 3.06 3.14 1dxfA1 PHE 99 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.18 1dxfA1 PHE 99 HE2 0.09 0.08 -0.03 -0.04 7.38 7.48 1dxfA1 PHE 99 HZ 0.08 -0.00 0.01 -0.04 7.32 7.36 1dxfA1 VAL 100 H 0.11 0.62 0.11 -0.55 8.24 8.52 1dxfA1 VAL 100 HA 0.09 0.05 0.72 -0.75 4.13 4.24 1dxfA1 VAL 100 HB 0.08 0.12 0.08 -0.04 2.12 2.35 1dxfA1 VAL 100 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.79 1dxfA1 VAL 100 HG23 0.07 0.05 -0.14 -0.04 0.95 0.90 1dxfA1 GLU 101 H 0.09 0.19 0.07 -0.55 8.60 8.40 1dxfA1 GLU 101 HA 0.08 0.12 0.78 -0.75 4.29 4.51 1dxfA1 GLU 101 HB2 0.06 0.05 -0.08 -0.04 2.09 2.08 1dxfA1 GLU 101 HB3 0.08 -0.17 -0.04 -0.04 1.99 1.82 1dxfA1 GLU 101 HG2 0.18 -0.09 -0.39 -0.04 2.34 1.99 1dxfA1 GLU 101 HG3 0.10 0.14 -0.01 -0.04 2.34 2.53 1dxfA1 THR 102 H 0.04 0.07 0.06 -0.55 8.28 7.90 1dxfA1 THR 102 HA 0.03 0.36 0.91 -0.75 4.39 4.93 1dxfA1 THR 102 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1dxfA1 THR 102 HG23 0.03 0.04 -0.25 -0.04 1.22 1.00 1dxfA1 LYS 103 H 0.01 0.24 0.12 -0.55 8.42 8.24 1dxfA1 LYS 103 HA 0.01 0.18 0.34 -0.75 4.32 4.09 1dxfA1 LYS 103 HB2 0.01 -0.00 0.00 -0.04 1.87 1.83 1dxfA1 LYS 103 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 1dxfA1 LYS 103 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.32 1dxfA1 LYS 103 HG3 0.00 0.17 -0.09 -0.04 1.46 1.50 1dxfA1 LYS 103 HD2 0.01 0.11 -0.04 -0.04 1.69 1.74 1dxfA1 LYS 103 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1dxfA1 LYS 103 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1dxfA1 LYS 103 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1dxfA1 GLU 104 H 0.01 -0.00 -0.25 -0.55 8.60 7.82 1dxfA1 GLU 104 HA 0.00 0.17 0.37 -0.75 4.29 4.08 1dxfA1 GLU 104 HB2 0.01 -0.15 0.09 -0.04 2.09 1.99 1dxfA1 GLU 104 HB3 0.01 0.09 0.01 -0.04 1.99 2.05 1dxfA1 GLU 104 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 1dxfA1 GLU 104 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1dxfA1 GLU 105 H 0.02 -0.00 -0.12 -0.55 8.60 7.95 1dxfA1 GLU 105 HA 0.01 0.06 0.37 -0.75 4.29 3.99 1dxfA1 GLU 105 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 1dxfA1 GLU 105 HB3 0.04 0.11 0.07 -0.04 1.99 2.17 1dxfA1 GLU 105 HG2 0.03 0.11 0.09 -0.04 2.34 2.53 1dxfA1 GLU 105 HG3 0.02 -0.08 0.10 -0.04 2.34 2.34 1dxfA1 ALA 106 H 0.02 0.43 -0.32 -0.55 8.40 7.97 1dxfA1 ALA 106 HA 0.01 -0.02 0.28 -0.75 4.34 3.86 1dxfA1 ALA 106 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1dxfA1 GLU 107 H -0.00 0.42 -0.31 -0.55 8.60 8.17 1dxfA1 GLU 107 HA -0.02 0.13 0.51 -0.75 4.29 4.16 1dxfA1 GLU 107 HB2 -0.01 0.09 0.22 -0.04 2.09 2.35 1dxfA1 GLU 107 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1dxfA1 GLU 107 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 1dxfA1 GLU 107 HG3 -0.00 0.10 0.10 -0.04 2.34 2.49 1dxfA1 LEU 108 H -0.01 0.44 -0.01 -0.55 8.37 8.25 1dxfA1 LEU 108 HA -0.02 0.02 0.35 -0.75 4.35 3.94 1dxfA1 LEU 108 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 1dxfA1 LEU 108 HB3 -0.01 0.06 0.11 -0.04 1.64 1.76 1dxfA1 LEU 108 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1dxfA1 LEU 108 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 1dxfA1 LEU 108 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 1dxfA1 ALA 109 H -0.02 0.60 -0.17 -0.55 8.40 8.27 1dxfA1 ALA 109 HA -0.06 -0.08 0.21 -0.75 4.34 3.66 1dxfA1 ALA 109 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1dxfA1 VAL 110 H -0.05 0.40 -0.30 -0.55 8.24 7.75 1dxfA1 VAL 110 HA -0.10 0.04 0.38 -0.75 4.13 3.70 1dxfA1 VAL 110 HB -0.04 0.07 0.19 -0.04 2.12 2.30 1dxfA1 VAL 110 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.84 1dxfA1 VAL 110 HG23 -0.04 0.10 -0.02 -0.04 0.95 0.95 1dxfA1 ALA 111 H -0.05 0.74 -0.03 -0.55 8.40 8.50 1dxfA1 ALA 111 HA -0.06 0.12 0.48 -0.75 4.34 4.12 1dxfA1 ALA 111 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1dxfA1 SER 112 H -0.09 0.50 -0.38 -0.55 8.46 7.94 1dxfA1 SER 112 HA -0.08 -0.02 0.41 -0.75 4.49 4.04 1dxfA1 SER 112 HB2 -0.14 0.20 -0.03 -0.04 3.95 3.94 1dxfA1 SER 112 HB3 -0.11 -0.12 0.03 -0.04 3.93 3.69 1dxfA1 THR 113 H -0.17 0.46 -0.45 -0.55 8.28 7.56 1dxfA1 THR 113 HA -0.28 0.10 0.69 -0.75 4.39 4.14 1dxfA1 THR 113 HB -0.27 -0.03 0.07 -0.04 4.32 4.05 1dxfA1 THR 113 HG23 -0.58 0.01 -0.14 -0.04 1.22 0.47 1dxfA1 ARG 114 H -0.15 0.23 -0.43 -0.55 8.46 7.56 1dxfA1 ARG 114 HA -0.21 0.15 0.91 -0.75 4.34 4.44 1dxfA1 ARG 114 HB2 -0.08 -0.03 -0.10 -0.04 1.90 1.65 1dxfA1 ARG 114 HB3 -0.06 -0.00 -0.19 -0.04 1.80 1.50 1dxfA1 ARG 114 HG2 -0.11 0.09 -0.08 -0.04 1.67 1.53 1dxfA1 ARG 114 HG3 -0.11 0.04 -0.42 -0.04 1.67 1.14 1dxfA1 ARG 114 HD2 -0.06 -0.03 -0.15 -0.04 3.22 2.94 1dxfA1 ARG 114 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1dxfA1 TYR 115 H -0.12 0.15 0.05 -0.55 8.29 7.82 1dxfA1 TYR 115 HA -0.04 0.18 0.38 -0.75 4.56 4.33 1dxfA1 TYR 115 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.03 1dxfA1 TYR 115 HB3 -0.10 0.08 -0.03 -0.04 2.98 2.89 1dxfA1 TYR 115 HD2 0.01 0.17 -0.12 -0.04 7.15 7.16 1dxfA1 TYR 115 HE2 0.18 0.08 -0.17 -0.04 6.85 6.90 1dxfA1 PRO 116 HA 0.01 -0.09 0.27 -0.51 4.44 4.12 1dxfA1 PRO 116 HB2 -0.01 -0.05 0.03 -0.04 2.28 2.22 1dxfA1 PRO 116 HB3 0.00 0.22 0.18 -0.04 2.02 2.37 1dxfA1 PRO 116 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 1dxfA1 PRO 116 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 1dxfA1 PRO 116 HD2 0.15 0.08 0.14 -0.04 3.68 4.02 1dxfA1 PRO 116 HD3 0.06 0.18 -0.04 -0.04 3.65 3.81 1dxfA1 PRO 117 HA -0.01 0.11 0.39 -0.51 4.44 4.42 1dxfA1 PRO 117 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1dxfA1 PRO 117 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1dxfA1 PRO 117 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 1dxfA1 PRO 117 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1dxfA1 PRO 117 HD2 -0.01 0.14 0.37 -0.04 3.68 4.13 1dxfA1 PRO 117 HD3 -0.02 0.05 0.16 -0.04 3.65 3.80 1dxfA1 GLU 118 H -0.00 0.25 -0.07 -0.55 8.60 8.23 1dxfA1 GLU 118 HA -0.02 -0.01 0.33 -0.75 4.29 3.84 1dxfA1 GLU 118 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 1dxfA1 GLU 118 HB3 -0.02 0.10 -0.07 -0.04 1.99 1.96 1dxfA1 GLU 118 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 1dxfA1 GLU 118 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.25 1dxfA1 GLY 119 H -0.00 0.04 -0.82 -0.55 8.43 7.11 1dxfA1 GLY 119 HA2 -0.03 0.06 0.59 -0.51 4.01 4.12 1dxfA1 GLY 119 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 1dxfA1 ILE 120 H -0.04 0.81 0.30 -0.55 8.25 8.76 1dxfA1 ILE 120 HA -0.00 0.18 1.00 -0.75 4.18 4.61 1dxfA1 ILE 120 HB -0.01 -0.09 0.13 -0.04 1.89 1.88 1dxfA1 ILE 120 HG12 -0.04 0.06 -0.35 -0.04 1.49 1.13 1dxfA1 ILE 120 HG13 -0.04 0.04 -0.30 -0.04 1.21 0.87 1dxfA1 ILE 120 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1dxfA1 ILE 120 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.70 1dxfA1 ARG 121 H -0.04 0.76 0.01 -0.55 8.46 8.63 1dxfA1 ARG 121 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 1dxfA1 ARG 121 HB2 -0.21 0.01 -0.44 -0.04 1.90 1.22 1dxfA1 ARG 121 HB3 -0.24 -0.11 -0.59 -0.04 1.80 0.82 1dxfA1 ARG 121 HG2 -0.04 0.19 -0.30 -0.04 1.67 1.48 1dxfA1 ARG 121 HG3 -0.14 -0.01 -0.02 -0.04 1.67 1.46 1dxfA1 ARG 121 HD2 -0.42 0.08 -0.29 -0.04 3.22 2.55 1dxfA1 ARG 121 HD3 -1.46 -0.10 -0.27 -0.04 3.22 1.35 1dxfA1 GLY 122 H 0.04 0.05 0.17 -0.55 8.43 8.14 1dxfA1 GLY 122 HA2 0.08 0.08 0.53 -0.51 4.01 4.19 1dxfA1 GLY 122 HA3 0.07 -0.04 0.30 -0.51 4.01 3.83 1dxfA1 VAL 123 H 0.08 0.12 0.14 -0.55 8.24 8.03 1dxfA1 VAL 123 HA 0.32 0.21 0.89 -0.75 4.13 4.80 1dxfA1 VAL 123 HB -0.06 -0.05 0.09 -0.04 2.12 2.05 1dxfA1 VAL 123 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.49 1dxfA1 VAL 123 HG23 -0.26 0.02 -0.06 -0.04 0.95 0.62 1dxfA1 SER 124 H 0.38 0.31 0.18 -0.55 8.46 8.77 1dxfA1 SER 124 HA 0.17 0.12 0.76 -0.75 4.49 4.79 1dxfA1 SER 124 HB2 0.17 0.03 -0.07 -0.04 3.95 4.04 1dxfA1 SER 124 HB3 0.33 0.03 -0.01 -0.04 3.93 4.24 1dxfA1 VAL 125 H 0.13 0.12 0.11 -0.55 8.24 8.05 1dxfA1 VAL 125 HA 0.11 0.23 0.84 -0.75 4.13 4.56 1dxfA1 VAL 125 HB 0.04 0.03 0.07 -0.04 2.12 2.21 1dxfA1 VAL 125 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 1dxfA1 VAL 125 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 1dxfA1 SER 126 H 0.02 0.13 -0.02 -0.55 8.46 8.04 1dxfA1 SER 126 HA -0.30 0.14 0.69 -0.75 4.49 4.27 1dxfA1 SER 126 HB2 0.00 0.00 -0.22 -0.04 3.95 3.69 1dxfA1 SER 126 HB3 0.08 -0.04 0.06 -0.04 3.93 3.98 1dxfA1 HIS 127 H -0.68 0.40 0.15 -0.55 8.41 7.73 1dxfA1 HIS 127 HA -0.13 0.09 0.45 -0.75 4.63 4.29 1dxfA1 HIS 127 HB2 -0.12 0.17 0.19 -0.04 3.26 3.46 1dxfA1 HIS 127 HB3 -0.03 0.10 0.06 -0.04 3.20 3.29 1dxfA1 HIS 127 HD2 -0.26 -0.18 -0.17 -0.04 6.97 6.32 1dxfA1 HIS 127 HE1 0.23 0.22 -0.09 -0.04 7.75 8.07 1dxfA1 ARG 128 H -0.15 0.21 0.20 -0.55 8.46 8.16 1dxfA1 ARG 128 HA -0.68 0.09 0.44 -0.75 4.34 3.43 1dxfA1 ARG 128 HB2 -0.14 0.00 -0.11 -0.04 1.90 1.62 1dxfA1 ARG 128 HB3 -0.14 0.06 -0.01 -0.04 1.80 1.67 1dxfA1 ARG 128 HG2 0.08 -0.04 0.05 -0.04 1.67 1.72 1dxfA1 ARG 128 HG3 0.03 -0.13 0.12 -0.04 1.67 1.65 1dxfA1 ARG 128 HD2 0.05 -0.13 0.06 -0.04 3.22 3.17 1dxfA1 ARG 128 HD3 -0.06 0.30 0.18 -0.04 3.22 3.60 1dxfA1 ALA 129 H 0.07 0.22 -0.15 -0.55 8.40 8.00 1dxfA1 ALA 129 HA -0.02 0.10 0.35 -0.75 4.34 4.02 1dxfA1 ALA 129 HB3 0.14 0.05 0.06 -0.04 1.41 1.62 1dxfA1 ASN 130 H -0.28 0.06 -0.24 -0.55 8.53 7.52 1dxfA1 ASN 130 HA -0.53 0.21 0.68 -0.75 4.76 4.37 1dxfA1 ASN 130 HB2 -0.79 -0.05 0.11 -0.04 2.88 2.11 1dxfA1 ASN 130 HB3 -2.32 0.02 -0.05 -0.04 2.79 0.40 1dxfA1 ASN 130 HD21 -0.68 0.17 -0.40 -0.04 7.03 6.09 1dxfA1 ASN 130 HD22 -0.65 -0.02 -0.05 -0.04 7.74 6.98 1dxfA1 PHE 132 HA -0.20 -0.24 0.25 -0.75 4.62 3.67 1dxfA1 PHE 132 HB2 -0.08 0.01 0.14 -0.04 3.15 3.18 1dxfA1 PHE 132 HB3 -0.08 -0.03 0.14 -0.04 3.06 3.05 1dxfA1 PHE 132 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 1dxfA1 PHE 132 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.26 1dxfA1 PHE 132 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 1dxfA1 GLY 133 H -0.31 0.23 -0.55 -0.55 8.43 7.25 1dxfA1 GLY 133 HA2 -0.19 -0.04 0.41 -0.51 4.01 3.67 1dxfA1 GLY 133 HA3 -0.09 0.07 0.61 -0.51 4.01 4.09 1dxfA1 THR 134 H -0.10 0.32 -0.00 -0.55 8.28 7.95 1dxfA1 THR 134 HA -0.04 0.17 0.81 -0.75 4.39 4.58 1dxfA1 THR 134 HB -0.02 -0.04 0.09 -0.04 4.32 4.30 1dxfA1 THR 134 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1dxfA1 VAL 135 H -0.13 0.25 -0.01 -0.55 8.24 7.79 1dxfA1 VAL 135 HA -0.07 0.09 0.71 -0.75 4.13 4.11 1dxfA1 VAL 135 HB -0.11 -0.09 0.19 -0.04 2.12 2.07 1dxfA1 VAL 135 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.77 1dxfA1 VAL 135 HG23 -0.18 0.06 0.08 -0.04 0.95 0.86 1dxfA1 ALA 136 H 0.00 0.17 0.18 -0.55 8.40 8.20 1dxfA1 ALA 136 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1dxfA1 ALA 136 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1dxfA1 ASP 137 H 0.05 0.14 0.18 -0.55 8.40 8.22 1dxfA1 ASP 137 HA 0.07 -0.02 0.33 -0.75 4.63 4.26 1dxfA1 ASP 137 HB2 0.05 0.00 -0.03 -0.04 2.71 2.69 1dxfA1 ASP 137 HB3 0.08 0.18 -0.02 -0.04 2.70 2.89 1dxfA1 TYR 138 H 0.14 0.21 -0.20 -0.55 8.29 7.89 1dxfA1 TYR 138 HA 0.30 0.13 0.26 -0.75 4.56 4.51 1dxfA1 TYR 138 HB2 -0.06 0.17 0.04 -0.04 3.06 3.17 1dxfA1 TYR 138 HB3 -0.29 -0.11 0.14 -0.04 2.98 2.69 1dxfA1 TYR 138 HD2 -0.21 -0.01 -0.06 -0.04 7.15 6.84 1dxfA1 TYR 138 HE2 0.49 0.10 -0.17 -0.04 6.85 7.22 1dxfA1 PHE 139 H -0.10 0.11 -0.01 -0.55 8.34 7.79 1dxfA1 PHE 139 HA -0.05 0.07 0.29 -0.75 4.62 4.18 1dxfA1 PHE 139 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 1dxfA1 PHE 139 HB3 -0.06 0.08 -0.05 -0.04 3.06 2.99 1dxfA1 PHE 139 HD2 -0.08 0.00 0.00 -0.04 7.28 7.16 1dxfA1 PHE 139 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1dxfA1 PHE 139 HZ -0.00 0.03 -0.09 -0.04 7.32 7.22 1dxfA1 ALA 140 H 0.12 -0.00 -0.40 -0.55 8.40 7.58 1dxfA1 ALA 140 HA 0.04 0.07 0.42 -0.75 4.34 4.12 1dxfA1 ALA 140 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1dxfA1 GLN 141 H -0.02 0.48 0.01 -0.55 8.47 8.40 1dxfA1 GLN 141 HA -0.21 0.01 0.43 -0.75 4.36 3.84 1dxfA1 GLN 141 HB2 0.01 0.09 0.21 -0.04 2.15 2.42 1dxfA1 GLN 141 HB3 -0.73 -0.09 -0.02 -0.04 2.02 1.13 1dxfA1 GLN 141 HG2 0.06 0.13 0.15 -0.04 2.40 2.69 1dxfA1 GLN 141 HG3 0.20 0.01 0.01 -0.04 2.39 2.57 1dxfA1 GLN 141 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 1dxfA1 GLN 141 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 1dxfA1 SER 142 H -0.32 0.74 0.04 -0.55 8.46 8.38 1dxfA1 SER 142 HA -0.48 0.00 0.32 -0.75 4.49 3.58 1dxfA1 SER 142 HB2 -0.70 -0.04 -0.04 -0.04 3.95 3.13 1dxfA1 SER 142 HB3 -0.12 0.04 0.02 -0.04 3.93 3.83 1dxfA1 ASN 143 H -0.09 0.28 -0.25 -0.55 8.53 7.91 1dxfA1 ASN 143 HA -0.12 0.10 0.39 -0.75 4.76 4.38 1dxfA1 ASN 143 HB2 -0.03 0.14 0.10 -0.04 2.88 3.05 1dxfA1 ASN 143 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.75 1dxfA1 ASN 143 HD21 0.01 0.22 -0.01 -0.04 7.03 7.21 1dxfA1 ASN 143 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 1dxfA1 LYS 144 H -0.23 0.67 -0.36 -0.55 8.42 7.94 1dxfA1 LYS 144 HA -0.10 0.19 1.04 -0.75 4.32 4.69 1dxfA1 LYS 144 HB2 -0.16 -0.03 0.00 -0.04 1.87 1.64 1dxfA1 LYS 144 HB3 -0.10 -0.06 0.14 -0.04 1.79 1.73 1dxfA1 LYS 144 HG2 -0.08 -0.03 -0.11 -0.04 1.46 1.19 1dxfA1 LYS 144 HG3 -0.14 0.21 0.08 -0.04 1.46 1.56 1dxfA1 LYS 144 HD2 -0.10 -0.04 0.00 -0.04 1.69 1.51 1dxfA1 LYS 144 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.53 1dxfA1 LYS 144 HE2 -0.08 0.03 -0.12 -0.04 2.99 2.78 1dxfA1 LYS 144 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.77 1dxfA1 ASN 145 H -0.30 0.42 0.09 -0.55 8.53 8.20 1dxfA1 ASN 145 HA -0.09 0.17 0.99 -0.75 4.76 5.08 1dxfA1 ASN 145 HB2 -0.74 0.07 0.08 -0.04 2.88 2.24 1dxfA1 ASN 145 HB3 -0.02 -0.06 0.27 -0.04 2.79 2.94 1dxfA1 ASN 145 HD21 -0.40 -0.04 -0.04 -0.04 7.03 6.51 1dxfA1 ASN 145 HD22 -1.22 0.10 -0.26 -0.04 7.74 6.32 1dxfA1 ILE 146 H -0.05 0.22 -0.28 -0.55 8.25 7.60 1dxfA1 ILE 146 HA 0.18 0.35 1.12 -0.75 4.18 5.07 1dxfA1 ILE 146 HB -0.05 0.02 0.06 -0.04 1.89 1.88 1dxfA1 ILE 146 HG12 0.01 0.17 -0.08 -0.04 1.49 1.54 1dxfA1 ILE 146 HG13 -0.04 0.06 0.00 -0.04 1.21 1.20 1dxfA1 ILE 146 HG23 -0.01 -0.04 -0.24 -0.04 0.93 0.60 1dxfA1 ILE 146 HD13 0.33 0.02 0.03 -0.04 0.88 1.21 1dxfA1 THR 147 H 0.17 0.63 0.41 -0.55 8.28 8.95 1dxfA1 THR 147 HA -0.02 0.17 0.72 -0.75 4.39 4.51 1dxfA1 THR 147 HB 0.16 -0.15 0.23 -0.04 4.32 4.52 1dxfA1 THR 147 HG23 -0.10 0.00 -0.21 -0.04 1.22 0.87 1dxfA1 ILE 148 H -0.05 0.30 0.26 -0.55 8.25 8.20 1dxfA1 ILE 148 HA 0.03 0.12 0.93 -0.75 4.18 4.51 1dxfA1 ILE 148 HB -0.04 0.22 0.15 -0.04 1.89 2.18 1dxfA1 ILE 148 HG12 -0.06 0.10 -0.31 -0.04 1.49 1.18 1dxfA1 ILE 148 HG13 -0.07 0.00 -0.15 -0.04 1.21 0.95 1dxfA1 ILE 148 HG23 -0.02 -0.04 -0.28 -0.04 0.93 0.56 1dxfA1 ILE 148 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.50 1dxfA1 LEU 149 H 0.03 0.65 0.20 -0.55 8.37 8.70 1dxfA1 LEU 149 HA -0.01 0.28 0.97 -0.75 4.35 4.84 1dxfA1 LEU 149 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1dxfA1 LEU 149 HB3 0.08 -0.06 -0.15 -0.04 1.64 1.48 1dxfA1 LEU 149 HG -0.12 -0.01 -0.38 -0.04 1.64 1.08 1dxfA1 LEU 149 HD13 -0.22 -0.03 -0.28 -0.04 0.93 0.37 1dxfA1 LEU 149 HD23 -0.62 0.04 -0.25 -0.04 0.89 0.02 1dxfA1 VAL 150 H 0.09 0.56 0.22 -0.55 8.24 8.56 1dxfA1 VAL 150 HA 0.09 0.07 0.86 -0.75 4.13 4.40 1dxfA1 VAL 150 HB 0.07 -0.04 -0.04 -0.04 2.12 2.07 1dxfA1 VAL 150 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1dxfA1 VAL 150 HG23 0.06 0.04 0.03 -0.04 0.95 1.05 1dxfA1 GLN 151 H 0.12 0.54 0.20 -0.55 8.47 8.78 1dxfA1 GLN 151 HA 0.28 0.38 0.84 -0.75 4.36 5.11 1dxfA1 GLN 151 HB2 0.08 -0.10 0.11 -0.04 2.15 2.20 1dxfA1 GLN 151 HB3 0.12 -0.10 -0.14 -0.04 2.02 1.86 1dxfA1 GLN 151 HG2 0.52 0.06 -0.32 -0.04 2.40 2.61 1dxfA1 GLN 151 HG3 0.16 0.08 -0.40 -0.04 2.39 2.19 1dxfA1 GLN 151 HE21 0.25 -0.04 -0.13 -0.04 6.97 7.01 1dxfA1 GLN 151 HE22 0.32 -0.01 -0.20 -0.04 7.69 7.76 1dxfA1 ILE 152 H 0.09 0.84 0.33 -0.55 8.25 8.95 1dxfA1 ILE 152 HA 0.05 0.15 0.79 -0.75 4.18 4.41 1dxfA1 ILE 152 HB 0.03 0.02 0.16 -0.04 1.89 2.06 1dxfA1 ILE 152 HG12 0.07 0.04 -0.14 -0.04 1.49 1.43 1dxfA1 ILE 152 HG13 0.04 0.05 -0.05 -0.04 1.21 1.20 1dxfA1 ILE 152 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 1dxfA1 ILE 152 HD13 0.04 0.09 -0.12 -0.04 0.88 0.85 1dxfA1 GLU 153 H 0.03 0.14 -0.00 -0.55 8.60 8.22 1dxfA1 GLU 153 HA -0.02 0.23 0.67 -0.75 4.29 4.42 1dxfA1 GLU 153 HB2 -0.15 -0.09 0.13 -0.04 2.09 1.94 1dxfA1 GLU 153 HB3 -0.11 -0.01 0.02 -0.04 1.99 1.85 1dxfA1 GLU 153 HG2 -0.23 0.01 -0.30 -0.04 2.34 1.78 1dxfA1 GLU 153 HG3 -0.77 0.04 -0.08 -0.04 2.34 1.49 1dxfA1 SER 154 H 0.08 0.28 0.09 -0.55 8.46 8.36 1dxfA1 SER 154 HA 0.14 0.26 0.68 -0.75 4.49 4.81 1dxfA1 SER 154 HB2 0.13 -0.00 0.14 -0.04 3.95 4.18 1dxfA1 SER 154 HB3 0.33 0.15 -0.11 -0.04 3.93 4.25 1dxfA1 GLN 155 H 0.07 0.25 0.17 -0.55 8.47 8.41 1dxfA1 GLN 155 HA 0.05 0.16 0.47 -0.75 4.36 4.29 1dxfA1 GLN 155 HB2 0.04 0.15 0.12 -0.04 2.15 2.42 1dxfA1 GLN 155 HB3 0.04 -0.04 0.16 -0.04 2.02 2.14 1dxfA1 GLN 155 HG2 0.02 0.07 0.02 -0.04 2.40 2.48 1dxfA1 GLN 155 HG3 0.03 -0.02 -0.10 -0.04 2.39 2.26 1dxfA1 GLN 155 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 1dxfA1 GLN 155 HE22 0.03 0.06 -0.00 -0.04 7.69 7.74 1dxfA1 GLN 156 H 0.06 0.08 -0.01 -0.55 8.47 8.05 1dxfA1 GLN 156 HA 0.04 0.12 0.41 -0.75 4.36 4.17 1dxfA1 GLN 156 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 1dxfA1 GLN 156 HB3 0.06 -0.09 0.07 -0.04 2.02 2.02 1dxfA1 GLN 156 HG2 0.04 0.18 -0.16 -0.04 2.40 2.42 1dxfA1 GLN 156 HG3 0.03 0.02 0.03 -0.04 2.39 2.44 1dxfA1 GLN 156 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1dxfA1 GLN 156 HE22 0.02 0.02 -0.05 -0.04 7.69 7.63 1dxfA1 GLY 157 H 0.08 -0.08 -0.30 -0.55 8.43 7.59 1dxfA1 GLY 157 HA2 0.06 0.21 0.46 -0.51 4.01 4.23 1dxfA1 GLY 157 HA3 0.07 -0.04 0.30 -0.51 4.01 3.83 1dxfA1 VAL 158 H 0.06 0.26 -0.42 -0.55 8.24 7.58 1dxfA1 VAL 158 HA 0.05 0.06 0.45 -0.75 4.13 3.93 1dxfA1 VAL 158 HB 0.07 0.14 0.24 -0.04 2.12 2.53 1dxfA1 VAL 158 HG13 0.16 0.00 -0.12 -0.04 0.97 0.97 1dxfA1 VAL 158 HG23 0.06 0.07 0.01 -0.04 0.95 1.04 1dxfA1 ASP 159 H 0.06 0.60 0.10 -0.55 8.40 8.60 1dxfA1 ASP 159 HA 0.07 0.01 0.37 -0.75 4.63 4.33 1dxfA1 ASP 159 HB2 0.04 0.08 0.17 -0.04 2.71 2.96 1dxfA1 ASP 159 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1dxfA1 ASN 160 H 0.04 0.41 -0.54 -0.55 8.53 7.89 1dxfA1 ASN 160 HA 0.02 0.13 0.88 -0.75 4.76 5.04 1dxfA1 ASN 160 HB2 0.02 0.16 0.03 -0.04 2.88 3.05 1dxfA1 ASN 160 HB3 0.02 -0.20 0.17 -0.04 2.79 2.73 1dxfA1 ASN 160 HD21 0.03 -0.18 0.02 -0.04 7.03 6.86 1dxfA1 ASN 160 HD22 0.03 0.71 0.21 -0.04 7.74 8.65 1dxfA1 VAL 161 H 0.02 0.75 -0.19 -0.55 8.24 8.26 1dxfA1 VAL 161 HA -0.03 0.02 0.32 -0.75 4.13 3.69 1dxfA1 VAL 161 HB -0.03 0.02 0.22 -0.04 2.12 2.29 1dxfA1 VAL 161 HG13 -0.14 0.04 -0.02 -0.04 0.97 0.81 1dxfA1 VAL 161 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 1dxfA1 ASP 162 H -0.04 0.13 -0.30 -0.55 8.40 7.65 1dxfA1 ASP 162 HA -0.35 0.16 0.35 -0.75 4.63 4.04 1dxfA1 ASP 162 HB2 0.02 -0.05 0.07 -0.04 2.71 2.72 1dxfA1 ASP 162 HB3 0.08 0.04 -0.06 -0.04 2.70 2.72 1dxfA1 ALA 163 H -0.02 0.11 -0.08 -0.55 8.40 7.85 1dxfA1 ALA 163 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1dxfA1 ALA 163 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1dxfA1 ILE 164 H -0.04 0.54 -0.17 -0.55 8.25 8.03 1dxfA1 ILE 164 HA -0.01 -0.07 0.32 -0.75 4.18 3.66 1dxfA1 ILE 164 HB -0.03 0.17 -0.01 -0.04 1.89 1.99 1dxfA1 ILE 164 HG12 0.01 -0.11 -0.54 -0.04 1.49 0.81 1dxfA1 ILE 164 HG13 0.00 0.05 -0.20 -0.04 1.21 1.02 1dxfA1 ILE 164 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 1dxfA1 ILE 164 HD13 0.03 0.01 -0.49 -0.04 0.88 0.39 1dxfA1 ALA 165 H -0.14 0.59 -0.12 -0.55 8.40 8.18 1dxfA1 ALA 165 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1dxfA1 ALA 165 HB3 -0.24 0.01 0.05 -0.04 1.41 1.18 1dxfA1 ALA 166 H -0.13 0.22 -0.47 -0.55 8.40 7.47 1dxfA1 ALA 166 HA 0.14 0.16 0.57 -0.75 4.34 4.46 1dxfA1 ALA 166 HB3 0.21 -0.03 0.10 -0.04 1.41 1.65 1dxfA1 THR 167 H -0.01 0.30 -0.32 -0.55 8.28 7.70 1dxfA1 THR 167 HA 0.00 -0.10 0.40 -0.75 4.39 3.94 1dxfA1 THR 167 HB -0.01 0.13 0.10 -0.04 4.32 4.50 1dxfA1 THR 167 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 1dxfA1 GLU 168 H -0.00 0.01 0.21 -0.55 8.60 8.27 1dxfA1 GLU 168 HA -0.01 0.13 0.53 -0.75 4.29 4.18 1dxfA1 GLU 168 HB2 -0.01 0.02 0.15 -0.04 2.09 2.22 1dxfA1 GLU 168 HB3 -0.01 -0.08 0.21 -0.04 1.99 2.06 1dxfA1 GLU 168 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1dxfA1 GLU 168 HG3 -0.03 0.01 -0.24 -0.04 2.34 2.05 1dxfA1 GLY 169 H -0.03 0.23 0.11 -0.55 8.43 8.19 1dxfA1 GLY 169 HA2 -0.05 0.04 0.36 -0.51 4.01 3.86 1dxfA1 GLY 169 HA3 -0.04 0.14 0.82 -0.51 4.01 4.41 1dxfA1 VAL 170 H -0.02 0.29 -0.49 -0.55 8.24 7.48 1dxfA1 VAL 170 HA -0.03 -0.10 0.43 -0.75 4.13 3.69 1dxfA1 VAL 170 HB -0.01 0.31 0.12 -0.04 2.12 2.50 1dxfA1 VAL 170 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.72 1dxfA1 VAL 170 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1dxfA1 ASP 171 H -0.06 0.35 0.51 -0.55 8.40 8.65 1dxfA1 ASP 171 HA -0.09 0.20 0.77 -0.75 4.63 4.76 1dxfA1 ASP 171 HB2 -0.15 -0.10 0.17 -0.04 2.71 2.58 1dxfA1 ASP 171 HB3 -0.19 -0.02 0.14 -0.04 2.70 2.59 1dxfA1 GLY 172 H -0.06 0.20 0.18 -0.55 8.43 8.21 1dxfA1 GLY 172 HA2 0.02 0.35 0.60 -0.51 4.01 4.47 1dxfA1 GLY 172 HA3 -0.28 -0.08 0.22 -0.51 4.01 3.36 1dxfA1 ILE 173 H 0.29 0.77 0.27 -0.55 8.25 9.02 1dxfA1 ILE 173 HA 0.17 0.13 0.90 -0.75 4.18 4.62 1dxfA1 ILE 173 HB 0.08 -0.01 0.15 -0.04 1.89 2.07 1dxfA1 ILE 173 HG12 0.06 0.12 -0.15 -0.04 1.49 1.48 1dxfA1 ILE 173 HG13 0.02 0.02 -0.04 -0.04 1.21 1.17 1dxfA1 ILE 173 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.81 1dxfA1 ILE 173 HD13 0.03 0.01 -0.16 -0.04 0.88 0.71 1dxfA1 PHE 174 H 0.33 0.81 0.27 -0.55 8.34 9.19 1dxfA1 PHE 174 HA -0.05 0.23 0.94 -0.75 4.62 4.98 1dxfA1 PHE 174 HB2 0.44 0.04 -0.29 -0.04 3.15 3.30 1dxfA1 PHE 174 HB3 0.20 -0.04 -0.27 -0.04 3.06 2.91 1dxfA1 PHE 174 HD2 0.12 -0.02 -0.39 -0.04 7.28 6.95 1dxfA1 PHE 174 HE2 0.33 -0.04 -0.29 -0.04 7.38 7.34 1dxfA1 PHE 174 HZ 0.09 -0.10 -0.17 -0.04 7.32 7.09 1dxfA1 VAL 175 H -0.66 0.73 0.33 -0.55 8.24 8.08 1dxfA1 VAL 175 HA -0.11 0.21 1.07 -0.75 4.13 4.55 1dxfA1 VAL 175 HB -0.25 0.02 0.23 -0.04 2.12 2.08 1dxfA1 VAL 175 HG13 -0.20 -0.03 -0.21 -0.04 0.97 0.50 1dxfA1 VAL 175 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 1dxfA1 GLY 176 H -0.08 0.37 0.03 -0.55 8.43 8.20 1dxfA1 GLY 176 HA2 -0.11 0.17 0.78 -0.51 4.01 4.34 1dxfA1 GLY 176 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 1dxfA1 PRO 177 HA -0.11 0.12 0.38 -0.51 4.44 4.31 1dxfA1 PRO 177 HB2 -0.10 -0.04 0.03 -0.04 2.28 2.13 1dxfA1 PRO 177 HB3 -0.18 0.14 0.10 -0.04 2.02 2.03 1dxfA1 PRO 177 HG2 -0.15 -0.26 0.18 -0.04 2.03 1.75 1dxfA1 PRO 177 HG3 -0.18 0.41 0.21 -0.04 2.03 2.43 1dxfA1 PRO 177 HD2 -0.21 0.02 0.35 -0.04 3.68 3.80 1dxfA1 PRO 177 HD3 -0.32 0.38 0.25 -0.04 3.65 3.92 1dxfA1 SER 178 H -0.11 0.20 -0.01 -0.55 8.46 7.99 1dxfA1 SER 178 HA -0.04 0.01 0.39 -0.75 4.49 4.09 1dxfA1 SER 178 HB2 -0.11 -0.01 0.08 -0.04 3.95 3.87 1dxfA1 SER 178 HB3 -0.07 0.05 -0.00 -0.04 3.93 3.87 1dxfA1 ASP 179 H -0.06 0.10 -0.21 -0.55 8.40 7.68 1dxfA1 ASP 179 HA 0.06 0.06 0.47 -0.75 4.63 4.46 1dxfA1 ASP 179 HB2 -0.12 -0.04 0.11 -0.04 2.71 2.62 1dxfA1 ASP 179 HB3 -0.02 0.21 0.04 -0.04 2.70 2.89 1dxfA1 LEU 180 H -0.04 0.48 -0.11 -0.55 8.37 8.15 1dxfA1 LEU 180 HA 0.03 0.01 0.19 -0.75 4.35 3.83 1dxfA1 LEU 180 HB2 -0.04 0.18 0.14 -0.04 1.64 1.88 1dxfA1 LEU 180 HB3 -0.03 0.06 0.08 -0.04 1.64 1.71 1dxfA1 LEU 180 HG -0.03 0.06 -0.11 -0.04 1.64 1.52 1dxfA1 LEU 180 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 1dxfA1 LEU 180 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.62 1dxfA1 ALA 181 H -0.00 0.71 -0.10 -0.55 8.40 8.47 1dxfA1 ALA 181 HA 0.06 0.05 0.30 -0.75 4.34 3.99 1dxfA1 ALA 181 HB3 0.03 0.06 -0.05 -0.04 1.41 1.42 1dxfA1 ALA 182 H 0.03 0.53 -0.20 -0.55 8.40 8.21 1dxfA1 ALA 182 HA 0.02 -0.09 0.30 -0.75 4.34 3.81 1dxfA1 ALA 182 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 1dxfA1 ALA 183 H 0.06 0.55 -0.30 -0.55 8.40 8.15 1dxfA1 ALA 183 HA 0.05 -0.00 0.45 -0.75 4.34 4.07 1dxfA1 ALA 183 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1dxfA1 LEU 184 H 0.05 0.33 -0.48 -0.55 8.37 7.72 1dxfA1 LEU 184 HA 0.02 0.13 0.74 -0.75 4.35 4.49 1dxfA1 LEU 184 HB2 0.13 -0.00 0.05 -0.04 1.64 1.77 1dxfA1 LEU 184 HB3 0.11 -0.04 0.10 -0.04 1.64 1.77 1dxfA1 LEU 184 HG 0.05 0.25 -0.11 -0.04 1.64 1.79 1dxfA1 LEU 184 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 1dxfA1 LEU 184 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1dxfA1 GLY 185 H -0.04 0.38 -0.52 -0.55 8.43 7.71 1dxfA1 GLY 185 HA2 -0.13 0.01 0.32 -0.51 4.01 3.71 1dxfA1 GLY 185 HA3 -0.25 0.04 0.40 -0.51 4.01 3.69 1dxfA1 HIS 186 H -0.02 0.67 -0.26 -0.55 8.41 8.27 1dxfA1 HIS 186 HA -0.05 0.22 0.80 -0.75 4.63 4.84 1dxfA1 HIS 186 HB2 -0.06 -0.04 0.03 -0.04 3.26 3.16 1dxfA1 HIS 186 HB3 -0.04 -0.02 0.14 -0.04 3.20 3.23 1dxfA1 HIS 186 HD2 -0.19 -0.03 0.03 -0.04 6.97 6.73 1dxfA1 HIS 186 HE1 -0.31 -0.03 0.00 -0.04 7.75 7.37 1dxfA1 LEU 187 H -0.02 0.20 -0.18 -0.55 8.37 7.82 1dxfA1 LEU 187 HA 0.02 -0.06 0.28 -0.75 4.35 3.83 1dxfA1 LEU 187 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 1dxfA1 LEU 187 HB3 -0.00 0.05 0.08 -0.04 1.64 1.74 1dxfA1 LEU 187 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 1dxfA1 LEU 187 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1dxfA1 LEU 187 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1dxfA1 GLY 188 H 0.01 0.09 0.18 -0.55 8.43 8.16 1dxfA1 GLY 188 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1dxfA1 GLY 188 HA3 0.01 0.16 0.49 -0.51 4.01 4.15 1dxfA1 ASN 189 H 0.05 0.50 -0.28 -0.55 8.53 8.25 1dxfA1 ASN 189 HA 0.03 0.10 0.77 -0.75 4.76 4.91 1dxfA1 ASN 189 HB2 0.07 0.11 -0.26 -0.04 2.88 2.77 1dxfA1 ASN 189 HB3 0.13 0.08 -0.01 -0.04 2.79 2.95 1dxfA1 ASN 189 HD21 0.18 -0.01 0.00 -0.04 7.03 7.16 1dxfA1 ASN 189 HD22 0.20 0.08 0.00 -0.04 7.74 7.98 1dxfA1 ALA 190 H 0.01 0.16 -0.05 -0.55 8.40 7.98 1dxfA1 ALA 190 HA 0.02 0.13 0.47 -0.75 4.34 4.21 1dxfA1 ALA 190 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.33 1dxfA1 SER 191 H 0.01 0.05 -0.26 -0.55 8.46 7.72 1dxfA1 SER 191 HA 0.01 0.11 0.35 -0.75 4.49 4.21 1dxfA1 SER 191 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 1dxfA1 SER 191 HB3 -0.02 0.05 0.02 -0.04 3.93 3.93 1dxfA1 HIS 192 H 0.06 0.26 -0.57 -0.55 8.41 7.61 1dxfA1 HIS 192 HA -0.09 0.12 0.38 -0.75 4.63 4.29 1dxfA1 HIS 192 HB2 -0.20 0.12 0.14 -0.04 3.26 3.27 1dxfA1 HIS 192 HB3 -0.36 -0.07 0.14 -0.04 3.20 2.87 1dxfA1 HIS 192 HD2 -0.08 0.03 0.04 -0.04 6.97 6.92 1dxfA1 HIS 192 HE1 -0.08 0.05 0.00 -0.04 7.75 7.68 1dxfA1 PRO 193 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1dxfA1 PRO 193 HB2 -0.07 0.05 0.00 -0.04 2.28 2.22 1dxfA1 PRO 193 HB3 -0.10 0.07 0.14 -0.04 2.02 2.09 1dxfA1 PRO 193 HG2 -0.53 -0.01 0.07 -0.04 2.03 1.53 1dxfA1 PRO 193 HG3 -0.29 0.08 0.08 -0.04 2.03 1.86 1dxfA1 PRO 193 HD2 -1.02 0.06 0.25 -0.04 3.68 2.92 1dxfA1 PRO 193 HD3 -0.28 0.20 0.22 -0.04 3.65 3.74 1dxfA1 ASP 194 H 0.62 0.07 -0.51 -0.55 8.40 8.03 1dxfA1 ASP 194 HA 0.08 0.09 0.42 -0.75 4.63 4.47 1dxfA1 ASP 194 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.66 1dxfA1 ASP 194 HB3 -0.05 0.08 -0.07 -0.04 2.70 2.61 1dxfA1 VAL 195 H 0.05 0.27 -0.08 -0.55 8.24 7.93 1dxfA1 VAL 195 HA 0.03 0.03 0.41 -0.75 4.13 3.85 1dxfA1 VAL 195 HB 0.03 0.43 0.13 -0.04 2.12 2.67 1dxfA1 VAL 195 HG13 0.00 -0.07 -0.05 -0.04 0.97 0.82 1dxfA1 VAL 195 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.95 1dxfA1 GLN 196 H 0.07 0.55 -0.17 -0.55 8.47 8.38 1dxfA1 GLN 196 HA 0.19 0.00 0.34 -0.75 4.36 4.14 1dxfA1 GLN 196 HB2 0.11 0.04 0.04 -0.04 2.15 2.30 1dxfA1 GLN 196 HB3 0.37 -0.01 -0.04 -0.04 2.02 2.30 1dxfA1 GLN 196 HG2 0.07 0.14 -0.23 -0.04 2.40 2.34 1dxfA1 GLN 196 HG3 0.09 0.03 -0.09 -0.04 2.39 2.38 1dxfA1 GLN 196 HE21 0.12 -0.09 -0.11 -0.04 6.97 6.85 1dxfA1 GLN 196 HE22 0.06 0.30 -0.08 -0.04 7.69 7.93 1dxfA1 LYS 197 H 0.05 0.49 -0.34 -0.55 8.42 8.07 1dxfA1 LYS 197 HA -0.03 0.04 0.45 -0.75 4.32 4.02 1dxfA1 LYS 197 HB2 0.01 0.12 0.14 -0.04 1.87 2.09 1dxfA1 LYS 197 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.71 1dxfA1 LYS 197 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1dxfA1 LYS 197 HG3 0.00 0.23 0.14 -0.04 1.46 1.79 1dxfA1 LYS 197 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 1dxfA1 LYS 197 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1dxfA1 LYS 197 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dxfA1 LYS 197 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1dxfA1 ALA 198 H 0.04 0.37 -0.26 -0.55 8.40 8.00 1dxfA1 ALA 198 HA 0.07 0.04 0.47 -0.75 4.34 4.17 1dxfA1 ALA 198 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1dxfA1 ILE 199 H 0.02 0.53 -0.18 -0.55 8.25 8.07 1dxfA1 ILE 199 HA -0.15 0.00 0.40 -0.75 4.18 3.68 1dxfA1 ILE 199 HB 0.09 0.15 0.15 -0.04 1.89 2.23 1dxfA1 ILE 199 HG12 -0.19 -0.09 -0.04 -0.04 1.49 1.13 1dxfA1 ILE 199 HG13 -0.05 0.24 -0.00 -0.04 1.21 1.36 1dxfA1 ILE 199 HG23 -0.71 -0.01 -0.19 -0.04 0.93 -0.03 1dxfA1 ILE 199 HD13 -0.11 -0.04 -0.12 -0.04 0.88 0.57 1dxfA1 GLN 200 H 0.07 0.55 -0.06 -0.55 8.47 8.49 1dxfA1 GLN 200 HA -0.08 0.05 0.42 -0.75 4.36 3.99 1dxfA1 GLN 200 HB2 -0.67 0.03 0.12 -0.04 2.15 1.59 1dxfA1 GLN 200 HB3 -0.24 0.06 0.07 -0.04 2.02 1.86 1dxfA1 GLN 200 HG2 -0.22 -0.01 -0.06 -0.04 2.40 2.07 1dxfA1 GLN 200 HG3 -0.22 0.03 0.10 -0.04 2.39 2.26 1dxfA1 GLN 200 HE21 -0.81 -0.02 -0.00 -0.04 6.97 6.10 1dxfA1 GLN 200 HE22 -0.48 0.08 0.03 -0.04 7.69 7.27 1dxfA1 HIS 201 H 0.07 0.36 -0.42 -0.55 8.41 7.88 1dxfA1 HIS 201 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1dxfA1 HIS 201 HB2 -0.02 0.09 0.14 -0.04 3.26 3.43 1dxfA1 HIS 201 HB3 -0.01 0.14 0.17 -0.04 3.20 3.46 1dxfA1 HIS 201 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 1dxfA1 HIS 201 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.70 1dxfA1 ILE 202 H 0.01 0.46 -0.16 -0.55 8.25 8.01 1dxfA1 ILE 202 HA -0.14 -0.01 0.35 -0.75 4.18 3.62 1dxfA1 ILE 202 HB 0.04 0.16 0.14 -0.04 1.89 2.19 1dxfA1 ILE 202 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 1dxfA1 ILE 202 HG13 0.02 0.25 0.14 -0.04 1.21 1.58 1dxfA1 ILE 202 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 1dxfA1 ILE 202 HD13 -0.00 -0.05 -0.04 -0.04 0.88 0.75 1dxfA1 PHE 203 H 0.21 0.42 -0.23 -0.55 8.34 8.19 1dxfA1 PHE 203 HA 0.01 -0.01 0.39 -0.75 4.62 4.26 1dxfA1 PHE 203 HB2 0.12 0.11 0.22 -0.04 3.15 3.56 1dxfA1 PHE 203 HB3 0.11 0.10 -0.03 -0.04 3.06 3.20 1dxfA1 PHE 203 HD2 0.18 0.01 -0.09 -0.04 7.28 7.33 1dxfA1 PHE 203 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1dxfA1 PHE 203 HZ -0.42 -0.09 -0.19 -0.04 7.32 6.58 1dxfA1 ASN 204 H 0.17 0.77 0.00 -0.55 8.53 8.92 1dxfA1 ASN 204 HA 0.09 0.01 0.36 -0.75 4.76 4.47 1dxfA1 ASN 204 HB2 0.06 0.16 0.24 -0.04 2.88 3.30 1dxfA1 ASN 204 HB3 0.06 -0.08 0.02 -0.04 2.79 2.75 1dxfA1 ASN 204 HD21 -0.04 -0.07 -0.07 -0.04 7.03 6.81 1dxfA1 ASN 204 HD22 0.07 -0.07 -0.03 -0.04 7.74 7.67 1dxfA1 ARG 205 H -0.05 0.59 -0.17 -0.55 8.46 8.27 1dxfA1 ARG 205 HA 0.07 -0.01 0.42 -0.75 4.34 4.06 1dxfA1 ARG 205 HB2 -0.14 0.08 0.00 -0.04 1.90 1.80 1dxfA1 ARG 205 HB3 -0.07 -0.08 -0.06 -0.04 1.80 1.54 1dxfA1 ARG 205 HG2 -0.57 0.25 -0.02 -0.04 1.67 1.28 1dxfA1 ARG 205 HG3 -0.25 -0.12 -0.04 -0.04 1.67 1.21 1dxfA1 ARG 205 HD2 0.02 -0.06 -0.22 -0.04 3.22 2.92 1dxfA1 ARG 205 HD3 0.09 -0.05 -0.04 -0.04 3.22 3.19 1dxfA1 ALA 206 H 0.04 0.55 -0.16 -0.55 8.40 8.29 1dxfA1 ALA 206 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 1dxfA1 ALA 206 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1dxfA1 SER 207 H 0.06 0.53 -0.04 -0.55 8.46 8.45 1dxfA1 SER 207 HA 0.04 0.10 0.28 -0.75 4.49 4.16 1dxfA1 SER 207 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1dxfA1 SER 207 HB3 0.06 0.11 0.10 -0.04 3.93 4.16 1dxfA1 ALA 208 H 0.09 0.39 -0.31 -0.55 8.40 8.02 1dxfA1 ALA 208 HA 0.03 -0.06 0.38 -0.75 4.34 3.94 1dxfA1 ALA 208 HB3 0.14 0.03 0.11 -0.04 1.41 1.65 1dxfA1 HIS 209 H 0.25 0.54 -0.32 -0.55 8.41 8.34 1dxfA1 HIS 209 HA 0.00 0.08 0.83 -0.75 4.63 4.79 1dxfA1 HIS 209 HB2 0.00 0.08 0.05 -0.04 3.26 3.36 1dxfA1 HIS 209 HB3 -0.00 0.03 0.10 -0.04 3.20 3.29 1dxfA1 HIS 209 HD2 0.00 0.18 -0.05 -0.04 6.97 7.05 1dxfA1 HIS 209 HE1 0.01 -0.14 -0.08 -0.04 7.75 7.49 1dxfA1 GLY 210 H 0.05 0.50 -0.40 -0.55 8.43 8.03 1dxfA1 GLY 210 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 1dxfA1 GLY 210 HA3 0.02 -0.04 0.36 -0.51 4.01 3.83 1dxfA1 LYS 211 H 0.07 0.16 -0.68 -0.55 8.42 7.41 1dxfA1 LYS 211 HA -0.00 0.18 0.68 -0.75 4.32 4.42 1dxfA1 LYS 211 HB2 0.03 -0.16 -0.01 -0.04 1.87 1.69 1dxfA1 LYS 211 HB3 0.01 -0.04 -0.12 -0.04 1.79 1.60 1dxfA1 LYS 211 HG2 0.06 0.14 0.03 -0.04 1.46 1.64 1dxfA1 LYS 211 HG3 0.01 0.08 0.09 -0.04 1.46 1.60 1dxfA1 LYS 211 HD2 -0.02 0.10 0.06 -0.04 1.69 1.79 1dxfA1 LYS 211 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 1dxfA1 LYS 211 HE2 -0.01 -0.19 0.02 -0.04 2.99 2.78 1dxfA1 LYS 211 HE3 0.03 0.01 0.07 -0.04 2.99 3.05 1dxfA1 PRO 212 HA 0.03 0.06 0.53 -0.51 4.44 4.56 1dxfA1 PRO 212 HB2 0.16 -0.14 0.10 -0.04 2.28 2.35 1dxfA1 PRO 212 HB3 0.01 0.15 0.20 -0.04 2.02 2.34 1dxfA1 PRO 212 HG2 -0.07 -0.15 0.22 -0.04 2.03 1.99 1dxfA1 PRO 212 HG3 -0.14 0.07 0.13 -0.04 2.03 2.06 1dxfA1 PRO 212 HD2 -0.05 0.23 0.29 -0.04 3.68 4.11 1dxfA1 PRO 212 HD3 -0.04 0.26 0.27 -0.04 3.65 4.11 1dxfA1 SER 213 H -0.06 0.15 0.23 -0.55 8.46 8.24 1dxfA1 SER 213 HA -0.00 0.27 1.05 -0.75 4.49 5.05 1dxfA1 SER 213 HB2 -0.46 -0.04 0.10 -0.04 3.95 3.51 1dxfA1 SER 213 HB3 -0.13 0.09 0.07 -0.04 3.93 3.93 1dxfA1 GLY 214 H -0.48 0.63 0.46 -0.55 8.43 8.50 1dxfA1 GLY 214 HA2 -0.73 0.09 0.67 -0.51 4.01 3.53 1dxfA1 GLY 214 HA3 -1.95 0.10 0.34 -0.51 4.01 1.98 1dxfA1 ILE 215 H -0.09 0.45 0.32 -0.55 8.25 8.38 1dxfA1 ILE 215 HA -1.07 0.09 0.67 -0.75 4.18 3.11 1dxfA1 ILE 215 HB -0.17 0.09 -0.35 -0.04 1.89 1.42 1dxfA1 ILE 215 HG12 -0.40 0.08 0.08 -0.04 1.49 1.20 1dxfA1 ILE 215 HG13 -0.51 0.23 0.29 -0.04 1.21 1.19 1dxfA1 ILE 215 HG23 -0.25 -0.01 -0.30 -0.04 0.93 0.33 1dxfA1 ILE 215 HD13 -0.84 -0.03 -0.05 -0.04 0.88 -0.08 1dxfA1 LEU 216 H -0.38 0.30 0.26 -0.55 8.37 8.01 1dxfA1 LEU 216 HA 0.06 0.20 0.95 -0.75 4.35 4.80 1dxfA1 LEU 216 HB2 -0.14 0.01 0.03 -0.04 1.64 1.50 1dxfA1 LEU 216 HB3 -0.24 -0.04 0.19 -0.04 1.64 1.51 1dxfA1 LEU 216 HG -0.30 -0.03 -0.25 -0.04 1.64 1.03 1dxfA1 LEU 216 HD13 -0.21 0.03 -0.06 -0.04 0.93 0.64 1dxfA1 LEU 216 HD23 -1.16 -0.03 -0.05 -0.04 0.89 -0.39 1dxfA1 ALA 217 H -0.01 0.72 0.09 -0.55 8.40 8.65 1dxfA1 ALA 217 HA -0.03 0.03 0.60 -0.75 4.34 4.19 1dxfA1 ALA 217 HB3 0.13 0.02 -0.14 -0.04 1.41 1.39 1dxfA1 PRO 218 HA -0.01 0.34 0.22 -0.51 4.44 4.48 1dxfA1 PRO 218 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1dxfA1 PRO 218 HB3 -0.05 -0.10 0.05 -0.04 2.02 1.87 1dxfA1 PRO 218 HG2 -0.05 0.03 0.01 -0.04 2.03 1.98 1dxfA1 PRO 218 HG3 -0.08 0.02 0.01 -0.04 2.03 1.93 1dxfA1 PRO 218 HD2 -0.07 0.12 0.09 -0.04 3.68 3.78 1dxfA1 PRO 218 HD3 -0.12 0.07 -0.05 -0.04 3.65 3.51 1dxfA1 VAL 219 H -0.02 0.03 -0.37 -0.55 8.24 7.33 1dxfA1 VAL 219 HA -0.02 0.14 0.66 -0.75 4.13 4.16 1dxfA1 VAL 219 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 1dxfA1 VAL 219 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1dxfA1 VAL 219 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1dxfA1 GLU 220 H -0.02 0.21 0.18 -0.55 8.60 8.43 1dxfA1 GLU 220 HA -0.01 0.16 0.31 -0.75 4.29 4.00 1dxfA1 GLU 220 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 1dxfA1 GLU 220 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 1dxfA1 GLU 220 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.11 1dxfA1 GLU 220 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 1dxfA1 ALA 221 H -0.05 0.08 -0.13 -0.55 8.40 7.75 1dxfA1 ALA 221 HA -0.08 0.13 0.37 -0.75 4.34 4.01 1dxfA1 ALA 221 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1dxfA1 ASP 222 H -0.14 0.06 -0.24 -0.55 8.40 7.53 1dxfA1 ASP 222 HA -0.58 0.06 0.34 -0.75 4.63 3.70 1dxfA1 ASP 222 HB2 -0.09 0.10 0.03 -0.04 2.71 2.71 1dxfA1 ASP 222 HB3 -0.32 0.02 -0.01 -0.04 2.70 2.35 1dxfA1 ALA 223 H -0.09 0.52 -0.20 -0.55 8.40 8.09 1dxfA1 ALA 223 HA 0.10 -0.01 0.30 -0.75 4.34 3.97 1dxfA1 ALA 223 HB3 0.03 0.08 0.04 -0.04 1.41 1.52 1dxfA1 ARG 224 H -0.09 0.70 -0.09 -0.55 8.46 8.43 1dxfA1 ARG 224 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1dxfA1 ARG 224 HB2 -0.07 0.05 0.13 -0.04 1.90 1.97 1dxfA1 ARG 224 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1dxfA1 ARG 224 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 1dxfA1 ARG 224 HG3 -0.02 0.14 0.03 -0.04 1.67 1.78 1dxfA1 ARG 224 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1dxfA1 ARG 224 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1dxfA1 ARG 225 H -0.32 0.43 -0.26 -0.55 8.46 7.76 1dxfA1 ARG 225 HA -0.17 0.05 0.49 -0.75 4.34 3.95 1dxfA1 ARG 225 HB2 -0.33 -0.02 0.06 -0.04 1.90 1.57 1dxfA1 ARG 225 HB3 -0.88 0.03 0.16 -0.04 1.80 1.07 1dxfA1 ARG 225 HG2 -1.67 0.01 -0.26 -0.04 1.67 -0.30 1dxfA1 ARG 225 HG3 -0.04 0.00 0.01 -0.04 1.67 1.60 1dxfA1 ARG 225 HD2 0.39 0.00 -0.05 -0.04 3.22 3.52 1dxfA1 ARG 225 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.02 1dxfA1 TYR 226 H -0.60 0.71 -0.02 -0.55 8.29 7.83 1dxfA1 TYR 226 HA -0.42 -0.00 0.37 -0.75 4.56 3.75 1dxfA1 TYR 226 HB2 -0.08 0.13 0.03 -0.04 3.06 3.09 1dxfA1 TYR 226 HB3 0.14 -0.05 -0.09 -0.04 2.98 2.93 1dxfA1 TYR 226 HD2 -0.56 0.01 -0.20 -0.04 7.15 6.36 1dxfA1 TYR 226 HE2 -0.49 -0.06 -0.11 -0.04 6.85 6.15 1dxfA1 LEU 227 H 0.03 0.46 -0.26 -0.55 8.37 8.05 1dxfA1 LEU 227 HA 0.08 0.26 0.35 -0.75 4.35 4.30 1dxfA1 LEU 227 HB2 0.04 0.04 0.10 -0.04 1.64 1.77 1dxfA1 LEU 227 HB3 0.07 -0.00 -0.03 -0.04 1.64 1.63 1dxfA1 LEU 227 HG 0.08 0.04 -0.02 -0.04 1.64 1.71 1dxfA1 LEU 227 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.81 1dxfA1 LEU 227 HD23 0.10 0.05 -0.04 -0.04 0.89 0.95 1dxfA1 GLU 228 H 0.06 0.32 -0.32 -0.55 8.60 8.11 1dxfA1 GLU 228 HA 0.13 0.08 0.46 -0.75 4.29 4.20 1dxfA1 GLU 228 HB2 0.14 -0.07 0.09 -0.04 2.09 2.21 1dxfA1 GLU 228 HB3 0.09 0.06 0.15 -0.04 1.99 2.24 1dxfA1 GLU 228 HG2 0.14 0.49 0.28 -0.04 2.34 3.21 1dxfA1 GLU 228 HG3 0.51 -0.04 -0.26 -0.04 2.34 2.51 1dxfA1 TRP 229 H 0.37 0.32 -0.30 -0.55 7.97 7.81 1dxfA1 TRP 229 HA 0.12 0.01 0.46 -0.75 4.62 4.45 1dxfA1 TRP 229 HB2 0.42 0.09 0.12 -0.04 3.23 3.82 1dxfA1 TRP 229 HB3 0.34 -0.08 0.11 -0.04 3.23 3.57 1dxfA1 TRP 229 HD1 0.06 -0.02 -0.11 -0.04 7.22 7.11 1dxfA1 TRP 229 HE1 -0.01 -0.06 -0.05 -0.04 10.20 10.04 1dxfA1 TRP 229 HE3 -0.17 0.01 -0.06 -0.04 7.59 7.33 1dxfA1 TRP 229 HZ2 -0.03 -0.03 -0.05 -0.04 7.44 7.28 1dxfA1 TRP 229 HZ3 -0.13 -0.04 0.02 -0.04 7.13 6.94 1dxfA1 TRP 229 HH2 0.00 -0.07 -0.03 -0.04 7.19 7.05 1dxfA1 GLY 230 H 0.23 0.29 -0.94 -0.55 8.43 7.46 1dxfA1 GLY 230 HA2 0.09 0.04 0.23 -0.51 4.01 3.86 1dxfA1 GLY 230 HA3 0.11 0.11 0.75 -0.51 4.01 4.48 1dxfA1 ALA 231 H 0.01 0.20 -0.19 -0.55 8.40 7.88 1dxfA1 ALA 231 HA -0.41 -0.05 0.28 -0.75 4.34 3.40 1dxfA1 ALA 231 HB3 -0.49 -0.05 -0.26 -0.04 1.41 0.57 1dxfA1 THR 232 H -0.11 0.35 0.31 -0.55 8.28 8.29 1dxfA1 THR 232 HA 0.05 0.19 0.94 -0.75 4.39 4.82 1dxfA1 THR 232 HB 0.08 0.16 -0.09 -0.04 4.32 4.42 1dxfA1 THR 232 HG23 0.03 0.04 -0.12 -0.04 1.22 1.12 1dxfA1 PHE 233 H 0.20 0.29 0.11 -0.55 8.34 8.39 1dxfA1 PHE 233 HA 0.17 0.32 1.00 -0.75 4.62 5.36 1dxfA1 PHE 233 HB2 -0.84 -0.07 -0.08 -0.04 3.15 2.12 1dxfA1 PHE 233 HB3 -0.38 0.07 -0.02 -0.04 3.06 2.68 1dxfA1 PHE 233 HD2 -0.29 -0.01 -0.14 -0.04 7.28 6.80 1dxfA1 PHE 233 HE2 0.06 0.07 -0.49 -0.04 7.38 6.98 1dxfA1 PHE 233 HZ 0.07 -0.08 -0.72 -0.04 7.32 6.55 1dxfA1 VAL 234 H 0.50 0.63 0.22 -0.55 8.24 9.04 1dxfA1 VAL 234 HA 0.34 0.09 1.05 -0.75 4.13 4.86 1dxfA1 VAL 234 HB 0.21 0.06 -0.00 -0.04 2.12 2.35 1dxfA1 VAL 234 HG13 0.15 -0.02 -0.30 -0.04 0.97 0.75 1dxfA1 VAL 234 HG23 0.06 -0.01 -0.40 -0.04 0.95 0.56 1dxfA1 ALA 235 H 0.37 0.62 0.31 -0.55 8.40 9.15 1dxfA1 ALA 235 HA -0.13 0.25 0.70 -0.75 4.34 4.40 1dxfA1 ALA 235 HB3 0.14 -0.04 -0.01 -0.04 1.41 1.45 1dxfA1 VAL 236 H 0.02 0.61 0.31 -0.55 8.24 8.63 1dxfA1 VAL 236 HA 0.05 0.23 0.61 -0.75 4.13 4.27 1dxfA1 VAL 236 HB 0.09 -0.03 0.13 -0.04 2.12 2.27 1dxfA1 VAL 236 HG13 0.13 0.04 -0.07 -0.04 0.97 1.02 1dxfA1 VAL 236 HG23 0.23 0.03 -0.05 -0.04 0.95 1.12 1dxfA1 GLY 237 H -0.05 0.20 -0.16 -0.55 8.43 7.88 1dxfA1 GLY 237 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1dxfA1 GLY 237 HA3 -0.00 0.17 0.52 -0.51 4.01 4.19 1dxfA1 SER 238 H 0.00 0.24 0.24 -0.55 8.46 8.40 1dxfA1 SER 238 HA 0.04 0.25 0.94 -0.75 4.49 4.97 1dxfA1 SER 238 HB2 0.15 -0.02 -0.01 -0.04 3.95 4.03 1dxfA1 SER 238 HB3 0.06 0.11 -0.11 -0.04 3.93 3.95 1dxfA1 ASP 239 H 0.01 0.75 0.34 -0.55 8.40 8.96 1dxfA1 ASP 239 HA 0.03 0.16 0.45 -0.75 4.63 4.52 1dxfA1 ASP 239 HB2 -0.02 0.08 0.05 -0.04 2.71 2.78 1dxfA1 ASP 239 HB3 -0.02 0.17 0.16 -0.04 2.70 2.97 1dxfA1 LEU 240 H 0.06 0.01 -0.11 -0.55 8.37 7.78 1dxfA1 LEU 240 HA 0.12 0.14 0.35 -0.75 4.35 4.20 1dxfA1 LEU 240 HB2 0.07 -0.06 0.04 -0.04 1.64 1.65 1dxfA1 LEU 240 HB3 0.07 -0.08 0.03 -0.04 1.64 1.62 1dxfA1 LEU 240 HG 0.07 0.02 -0.23 -0.04 1.64 1.45 1dxfA1 LEU 240 HD13 0.09 0.02 -0.01 -0.04 0.93 1.00 1dxfA1 LEU 240 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1dxfA1 GLY 241 H 0.05 -0.01 -0.22 -0.55 8.43 7.71 1dxfA1 GLY 241 HA2 0.03 0.10 0.43 -0.51 4.01 4.06 1dxfA1 GLY 241 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1dxfA1 VAL 242 H 0.07 0.56 0.05 -0.55 8.24 8.37 1dxfA1 VAL 242 HA 0.05 0.05 0.47 -0.75 4.13 3.95 1dxfA1 VAL 242 HB 0.08 0.03 0.09 -0.04 2.12 2.29 1dxfA1 VAL 242 HG13 0.07 0.06 0.08 -0.04 0.97 1.13 1dxfA1 VAL 242 HG23 0.12 0.03 -0.04 -0.04 0.95 1.02 1dxfA1 PHE 243 H 0.21 0.51 -0.19 -0.55 8.34 8.33 1dxfA1 PHE 243 HA 0.02 0.04 0.42 -0.75 4.62 4.35 1dxfA1 PHE 243 HB2 0.02 0.04 0.13 -0.04 3.15 3.29 1dxfA1 PHE 243 HB3 0.01 0.05 0.16 -0.04 3.06 3.25 1dxfA1 PHE 243 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1dxfA1 PHE 243 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1dxfA1 PHE 243 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1dxfA1 ARG 244 H 0.12 0.57 -0.07 -0.55 8.46 8.52 1dxfA1 ARG 244 HA -0.14 0.02 0.45 -0.75 4.34 3.92 1dxfA1 ARG 244 HB2 0.05 0.01 0.14 -0.04 1.90 2.06 1dxfA1 ARG 244 HB3 0.03 0.04 0.25 -0.04 1.80 2.08 1dxfA1 ARG 244 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1dxfA1 ARG 244 HG3 -0.02 0.01 -0.22 -0.04 1.67 1.41 1dxfA1 ARG 244 HD2 -0.05 -0.03 0.11 -0.04 3.22 3.20 1dxfA1 ARG 244 HD3 -0.00 0.00 0.03 -0.04 3.22 3.21 1dxfA1 SER 245 H -0.01 0.62 -0.02 -0.55 8.46 8.51 1dxfA1 SER 245 HA -0.03 0.02 0.46 -0.75 4.49 4.19 1dxfA1 SER 245 HB2 0.00 0.04 0.16 -0.04 3.95 4.12 1dxfA1 SER 245 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1dxfA1 ALA 246 H -0.03 0.68 -0.02 -0.55 8.40 8.49 1dxfA1 ALA 246 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1dxfA1 ALA 246 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 1dxfA1 THR 247 H -0.24 0.60 -0.09 -0.55 8.28 8.01 1dxfA1 THR 247 HA -0.13 0.03 0.44 -0.75 4.39 3.98 1dxfA1 THR 247 HB -0.24 -0.05 0.00 -0.04 4.32 3.99 1dxfA1 THR 247 HG23 -0.71 0.00 0.07 -0.04 1.22 0.54 1dxfA1 GLN 248 H -0.11 0.53 -0.07 -0.55 8.47 8.27 1dxfA1 GLN 248 HA -0.04 -0.00 0.42 -0.75 4.36 3.98 1dxfA1 GLN 248 HB2 -0.05 0.07 0.18 -0.04 2.15 2.31 1dxfA1 GLN 248 HB3 -0.04 0.05 0.20 -0.04 2.02 2.19 1dxfA1 GLN 248 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 1dxfA1 GLN 248 HG3 -0.02 0.00 -0.14 -0.04 2.39 2.19 1dxfA1 GLN 248 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1dxfA1 GLN 248 HE22 -0.01 -0.05 0.10 -0.04 7.69 7.69 1dxfA1 LYS 249 H -0.03 0.74 -0.09 -0.55 8.42 8.48 1dxfA1 LYS 249 HA -0.01 -0.02 0.41 -0.75 4.32 3.95 1dxfA1 LYS 249 HB2 -0.01 0.02 0.15 -0.04 1.87 1.98 1dxfA1 LYS 249 HB3 -0.01 0.12 0.19 -0.04 1.79 2.05 1dxfA1 LYS 249 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1dxfA1 LYS 249 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1dxfA1 LYS 249 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1dxfA1 LYS 249 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1dxfA1 LYS 249 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1dxfA1 LYS 249 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dxfA1 LEU 250 H -0.00 0.60 -0.14 -0.55 8.37 8.27 1dxfA1 LEU 250 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 1dxfA1 LEU 250 HB2 0.03 0.03 0.15 -0.04 1.64 1.80 1dxfA1 LEU 250 HB3 0.01 0.14 0.19 -0.04 1.64 1.94 1dxfA1 LEU 250 HG 0.07 -0.00 -0.22 -0.04 1.64 1.44 1dxfA1 LEU 250 HD13 0.19 -0.02 0.04 -0.04 0.93 1.10 1dxfA1 LEU 250 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 1dxfA1 ALA 251 H 0.02 0.51 -0.18 -0.55 8.40 8.20 1dxfA1 ALA 251 HA 0.08 0.02 0.46 -0.75 4.34 4.14 1dxfA1 ALA 251 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1dxfA1 ASP 252 H 0.02 0.54 -0.10 -0.55 8.40 8.31 1dxfA1 ASP 252 HA 0.02 -0.07 0.48 -0.75 4.63 4.31 1dxfA1 ASP 252 HB2 -0.00 0.11 0.20 -0.04 2.71 2.97 1dxfA1 ASP 252 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1dxfA1 THR 253 H 0.01 0.54 -0.11 -0.55 8.28 8.18 1dxfA1 THR 253 HA -0.12 0.04 0.46 -0.75 4.39 4.02 1dxfA1 THR 253 HB -0.17 -0.06 0.13 -0.04 4.32 4.18 1dxfA1 THR 253 HG23 -0.01 0.01 0.09 -0.04 1.22 1.28 1dxfA1 PHE 254 H 0.11 0.18 -0.67 -0.55 8.34 7.41 1dxfA1 PHE 254 HA -0.01 0.18 0.95 -0.75 4.62 4.99 1dxfA1 PHE 254 HB2 -0.01 0.11 0.07 -0.04 3.15 3.27 1dxfA1 PHE 254 HB3 -0.01 -0.06 0.06 -0.04 3.06 3.02 1dxfA1 PHE 254 HD2 -0.01 0.16 0.02 -0.04 7.28 7.41 1dxfA1 PHE 254 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.29 1dxfA1 PHE 254 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.22 1dxfA1 LYS 255 H 0.08 0.14 0.17 -0.55 8.42 8.25 1dxfA1 LYS 255 HA 0.05 0.19 0.97 -0.75 4.32 4.79 1dxfA1 LYS 255 HB2 0.04 0.02 0.02 -0.04 1.87 1.90 1dxfA1 LYS 255 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 1dxfA1 LYS 255 HG2 0.06 0.04 -0.14 -0.04 1.46 1.38 1dxfA1 LYS 255 HG3 0.09 0.14 -0.04 -0.04 1.46 1.60 1dxfA1 LYS 255 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1dxfA1 LYS 255 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1dxfA1 LYS 255 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 1dxfA1 LYS 255 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1dxfA1 LYS 256 H 0.01 0.43 0.15 -0.55 8.42 8.46 1dxfA1 LYS 256 HA -0.02 0.15 0.25 -0.75 4.32 3.94 1dxfA1 LYS 256 HB2 -0.00 0.16 0.34 -0.04 1.87 2.33 1dxfA1 LYS 256 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1dxfA1 LYS 256 HG2 0.00 -0.03 -0.94 -0.04 1.46 0.45 1dxfA1 LYS 256 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1dxfA1 LYS 256 HD2 -0.04 0.06 -0.08 -0.04 1.69 1.59 1dxfA1 LYS 256 HD3 -0.03 0.04 -0.23 -0.04 1.68 1.42 1dxfA1 LYS 256 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1dxfA1 LYS 256 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85