============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 53 1.000 20.585 24.454 -34.961 -99.200 -91.000 PHE 58 1.000 29.289 27.007 -33.789 -99.200 -91.000 PHE 74 1.000 30.211 13.871 -32.502 -99.200 -91.000 HIS 75 0.900 37.776 14.584 -34.271 -99.200 -91.000 TYR 79 0.840 39.678 18.720 -36.649 -99.200 -91.000 PHE 88 1.000 30.903 25.911 -38.405 -99.200 -91.000 TYR 116 0.840 40.428 16.397 -29.764 -99.200 -91.000 PHE 123 1.000 35.643 23.726 -22.644 -99.200 -91.000 TRP 126 1.040 35.188 10.151 -18.941 -99.200 -91.000 TRP6 126 1.020 36.840 8.666 -19.716 -99.200 -91.000 TYR 146 0.840 38.355 13.886 -18.343 -99.200 -91.000 HIS 167 0.900 16.670 7.878 -3.081 -99.200 -91.000 TYR 170 0.840 22.133 8.708 1.203 -99.200 -91.000 TYR 180 0.840 34.530 18.173 -6.969 -99.200 -91.000 HIS 186 0.900 43.167 9.480 -9.571 -99.200 -91.000 HIS 187 0.900 49.245 17.243 -6.233 -99.200 -91.000 TYR 189 0.840 45.466 24.554 -10.311 -99.200 -91.000 TYR 202 0.840 10.340 17.719 -5.059 -99.200 -91.000 HIS 216 0.900 26.037 24.065 1.792 -99.200 -91.000 PHE 228 1.000 23.874 23.909 -11.098 -99.200 -91.000 TRP 254 1.040 31.584 26.192 -5.008 -99.200 -91.000 TRP6 254 1.020 29.264 25.955 -4.616 -99.200 -91.000 PHE 258 1.000 24.441 29.628 -19.443 -99.200 -91.000 TYR 260 0.840 21.403 25.248 -18.872 -99.200 -91.000 TRP 272 1.040 18.342 26.190 -40.121 -99.200 -91.000 TRP6 272 1.020 19.264 24.013 -39.990 -99.200 -91.000 PHE 286 1.000 23.034 30.754 -29.503 -99.200 -91.000 TYR 301 0.840 14.686 34.471 -16.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdlZ1 ALA 6 HA -0.04 -0.04 0.23 -0.75 4.34 3.74 1xdlZ1 ALA 6 HB3 -0.14 -0.02 0.07 -0.04 1.41 1.28 1xdlZ1 LEU 7 H -0.11 0.20 0.14 -0.55 8.37 8.06 1xdlZ1 LEU 7 HA -0.07 0.18 0.85 -0.75 4.35 4.55 1xdlZ1 LEU 7 HB2 -0.18 -0.02 -0.12 -0.04 1.64 1.28 1xdlZ1 LEU 7 HB3 -0.12 0.00 0.08 -0.04 1.64 1.56 1xdlZ1 LEU 7 HG -0.13 -0.05 -0.40 -0.04 1.64 1.02 1xdlZ1 LEU 7 HD13 -0.24 -0.00 -0.09 -0.04 0.93 0.55 1xdlZ1 LEU 7 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 1xdlZ1 THR 8 H -0.08 0.13 0.20 -0.55 8.28 7.98 1xdlZ1 THR 8 HA -0.05 0.25 0.85 -0.75 4.39 4.68 1xdlZ1 THR 8 HB -0.04 -0.09 0.14 -0.04 4.32 4.29 1xdlZ1 THR 8 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 1xdlZ1 GLN 9 H -0.05 0.21 0.16 -0.55 8.47 8.24 1xdlZ1 GLN 9 HA -0.10 0.11 0.35 -0.75 4.36 3.97 1xdlZ1 GLN 9 HB2 -0.03 0.02 0.19 -0.04 2.15 2.28 1xdlZ1 GLN 9 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1xdlZ1 GLN 9 HG2 -0.03 0.00 0.05 -0.04 2.40 2.39 1xdlZ1 GLN 9 HG3 -0.03 0.04 0.06 -0.04 2.39 2.42 1xdlZ1 GLN 9 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 1xdlZ1 GLN 9 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1xdlZ1 GLU 10 H -0.04 0.06 -0.18 -0.55 8.60 7.89 1xdlZ1 GLU 10 HA -0.03 0.08 0.34 -0.75 4.29 3.93 1xdlZ1 GLU 10 HB2 -0.03 -0.11 0.11 -0.04 2.09 2.02 1xdlZ1 GLU 10 HB3 -0.02 0.10 0.02 -0.04 1.99 2.05 1xdlZ1 GLU 10 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1xdlZ1 GLU 10 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.27 1xdlZ1 GLN 11 H -0.06 0.01 -0.11 -0.55 8.47 7.77 1xdlZ1 GLN 11 HA -0.04 0.05 0.36 -0.75 4.36 3.97 1xdlZ1 GLN 11 HB2 -0.10 -0.06 0.20 -0.04 2.15 2.16 1xdlZ1 GLN 11 HB3 -0.08 0.17 0.09 -0.04 2.02 2.16 1xdlZ1 GLN 11 HG2 -0.03 0.08 0.12 -0.04 2.40 2.52 1xdlZ1 GLN 11 HG3 -0.04 -0.14 0.13 -0.04 2.39 2.30 1xdlZ1 GLN 11 HE21 -0.03 0.07 0.15 -0.04 6.97 7.12 1xdlZ1 GLN 11 HE22 -0.02 0.05 0.13 -0.04 7.69 7.80 1xdlZ1 LYS 12 H -0.18 0.37 -0.31 -0.55 8.42 7.75 1xdlZ1 LYS 12 HA -0.37 0.05 0.51 -0.75 4.32 3.74 1xdlZ1 LYS 12 HB2 -0.27 0.06 0.20 -0.04 1.87 1.81 1xdlZ1 LYS 12 HB3 -0.57 -0.03 0.00 -0.04 1.79 1.15 1xdlZ1 LYS 12 HG2 -1.45 0.00 -0.02 -0.04 1.46 -0.05 1xdlZ1 LYS 12 HG3 -0.45 0.03 -0.10 -0.04 1.46 0.89 1xdlZ1 LYS 12 HD2 -0.60 -0.01 -0.05 -0.04 1.69 0.99 1xdlZ1 LYS 12 HD3 -0.45 0.03 -0.09 -0.04 1.68 1.13 1xdlZ1 LYS 12 HE2 -0.18 -0.02 -0.40 -0.04 2.99 2.35 1xdlZ1 LYS 12 HE3 -0.16 -0.04 -0.06 -0.04 2.99 2.68 1xdlZ1 LYS 13 H -0.07 0.86 0.19 -0.55 8.42 8.84 1xdlZ1 LYS 13 HA 0.02 -0.05 0.34 -0.75 4.32 3.87 1xdlZ1 LYS 13 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.83 1xdlZ1 LYS 13 HB3 -0.02 0.18 0.21 -0.04 1.79 2.12 1xdlZ1 LYS 13 HG2 0.00 0.04 -0.24 -0.04 1.46 1.22 1xdlZ1 LYS 13 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1xdlZ1 LYS 13 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1xdlZ1 LYS 13 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xdlZ1 LYS 13 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1xdlZ1 LYS 13 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1xdlZ1 GLU 14 H -0.02 0.44 -0.33 -0.55 8.60 8.14 1xdlZ1 GLU 14 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 1xdlZ1 GLU 14 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 1xdlZ1 GLU 14 HB3 -0.01 0.13 0.13 -0.04 1.99 2.20 1xdlZ1 GLU 14 HG2 0.02 0.08 -0.24 -0.04 2.34 2.15 1xdlZ1 GLU 14 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1xdlZ1 LEU 15 H 0.00 0.53 0.08 -0.55 8.37 8.44 1xdlZ1 LEU 15 HA 0.05 0.02 0.34 -0.75 4.35 4.00 1xdlZ1 LEU 15 HB2 0.10 -0.04 0.26 -0.04 1.64 1.92 1xdlZ1 LEU 15 HB3 0.13 0.05 0.11 -0.04 1.64 1.88 1xdlZ1 LEU 15 HG -0.01 0.31 0.19 -0.04 1.64 2.09 1xdlZ1 LEU 15 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1xdlZ1 LEU 15 HD23 0.04 0.00 -0.27 -0.04 0.89 0.62 1xdlZ1 SER 16 H 0.13 0.66 -0.11 -0.55 8.46 8.59 1xdlZ1 SER 16 HA 0.08 0.17 0.48 -0.75 4.49 4.46 1xdlZ1 SER 16 HB2 0.08 -0.02 -0.02 -0.04 3.95 3.95 1xdlZ1 SER 16 HB3 0.26 -0.08 -0.08 -0.04 3.93 3.98 1xdlZ1 GLU 17 H 0.04 0.66 -0.05 -0.55 8.60 8.70 1xdlZ1 GLU 17 HA 0.01 -0.05 0.41 -0.75 4.29 3.91 1xdlZ1 GLU 17 HB2 0.02 0.34 0.32 -0.04 2.09 2.72 1xdlZ1 GLU 17 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 1xdlZ1 GLU 17 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 1xdlZ1 GLU 17 HG3 0.01 -0.05 0.07 -0.04 2.34 2.34 1xdlZ1 ILE 18 H 0.02 0.47 -0.41 -0.55 8.25 7.78 1xdlZ1 ILE 18 HA -0.01 0.06 0.46 -0.75 4.18 3.94 1xdlZ1 ILE 18 HB 0.02 0.13 0.06 -0.04 1.89 2.05 1xdlZ1 ILE 18 HG12 0.02 -0.08 -0.04 -0.04 1.49 1.35 1xdlZ1 ILE 18 HG13 0.03 0.42 0.09 -0.04 1.21 1.71 1xdlZ1 ILE 18 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.64 1xdlZ1 ILE 18 HD13 0.05 -0.05 -0.06 -0.04 0.88 0.79 1xdlZ1 ALA 19 H -0.00 0.56 0.05 -0.55 8.40 8.47 1xdlZ1 ALA 19 HA -0.10 -0.04 0.30 -0.75 4.34 3.74 1xdlZ1 ALA 19 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 1xdlZ1 GLN 20 H -0.02 0.61 -0.12 -0.55 8.47 8.40 1xdlZ1 GLN 20 HA -0.03 0.06 0.44 -0.75 4.36 4.08 1xdlZ1 GLN 20 HB2 -0.01 0.11 0.12 -0.04 2.15 2.33 1xdlZ1 GLN 20 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.92 1xdlZ1 GLN 20 HG2 -0.00 -0.00 0.06 -0.04 2.40 2.41 1xdlZ1 GLN 20 HG3 -0.00 0.07 0.09 -0.04 2.39 2.51 1xdlZ1 GLN 20 HE21 0.02 -0.10 -0.04 -0.04 6.97 6.81 1xdlZ1 GLN 20 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 1xdlZ1 SER 21 H -0.03 0.44 -0.20 -0.55 8.46 8.13 1xdlZ1 SER 21 HA -0.03 -0.06 0.34 -0.75 4.49 4.00 1xdlZ1 SER 21 HB2 -0.02 -0.08 0.18 -0.04 3.95 3.99 1xdlZ1 SER 21 HB3 -0.01 0.37 0.30 -0.04 3.93 4.54 1xdlZ1 ILE 22 H -0.09 0.26 -1.03 -0.55 8.25 6.84 1xdlZ1 ILE 22 HA -0.11 0.16 0.63 -0.75 4.18 4.11 1xdlZ1 ILE 22 HB -0.20 0.19 -0.04 -0.04 1.89 1.81 1xdlZ1 ILE 22 HG12 -0.21 -0.03 -0.20 -0.04 1.49 1.00 1xdlZ1 ILE 22 HG13 -0.17 0.86 -0.02 -0.04 1.21 1.84 1xdlZ1 ILE 22 HG23 -0.30 -0.07 -0.26 -0.04 0.93 0.26 1xdlZ1 ILE 22 HD13 -0.65 -0.08 -0.22 -0.04 0.88 -0.10 1xdlZ1 VAL 23 H -0.08 0.47 0.01 -0.55 8.24 8.09 1xdlZ1 VAL 23 HA -0.11 0.31 0.76 -0.75 4.13 4.34 1xdlZ1 VAL 23 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 1xdlZ1 VAL 23 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.60 1xdlZ1 VAL 23 HG23 -0.05 0.06 -0.01 -0.04 0.95 0.91 1xdlZ1 ALA 24 H -0.04 0.31 -0.03 -0.55 8.40 8.09 1xdlZ1 ALA 24 HA -0.01 0.00 0.33 -0.75 4.34 3.90 1xdlZ1 ALA 24 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 1xdlZ1 ASN 25 H -0.01 0.11 -0.30 -0.55 8.53 7.79 1xdlZ1 ASN 25 HA 0.01 0.20 1.01 -0.75 4.76 5.23 1xdlZ1 ASN 25 HB2 0.01 0.05 0.19 -0.04 2.88 3.09 1xdlZ1 ASN 25 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1xdlZ1 ASN 25 HD21 0.00 -0.06 -0.13 -0.04 7.03 6.80 1xdlZ1 ASN 25 HD22 0.00 0.10 -0.08 -0.04 7.74 7.73 1xdlZ1 GLY 26 H 0.02 0.28 0.01 -0.55 8.43 8.19 1xdlZ1 GLY 26 HA2 0.05 0.06 0.26 -0.51 4.01 3.87 1xdlZ1 GLY 26 HA3 0.05 0.05 0.34 -0.51 4.01 3.94 1xdlZ1 LYS 27 H -0.01 -0.08 -0.79 -0.55 8.42 6.99 1xdlZ1 LYS 27 HA 0.04 0.13 0.44 -0.75 4.32 4.18 1xdlZ1 LYS 27 HB2 -0.04 -0.24 -0.35 -0.04 1.87 1.20 1xdlZ1 LYS 27 HB3 -0.08 0.10 -0.38 -0.04 1.79 1.39 1xdlZ1 LYS 27 HG2 0.02 -0.30 -0.98 -0.04 1.46 0.16 1xdlZ1 LYS 27 HG3 0.01 0.33 -0.24 -0.04 1.46 1.53 1xdlZ1 LYS 27 HD2 -0.01 0.16 -0.48 -0.04 1.69 1.32 1xdlZ1 LYS 27 HD3 0.01 0.13 -0.26 -0.04 1.68 1.52 1xdlZ1 LYS 27 HE2 -0.00 -0.09 -0.09 -0.04 2.99 2.77 1xdlZ1 LYS 27 HE3 -0.02 -0.11 -0.25 -0.04 2.99 2.56 1xdlZ1 GLY 28 H -0.20 0.45 0.16 -0.55 8.43 8.30 1xdlZ1 GLY 28 HA2 -0.82 0.15 0.97 -0.51 4.01 3.79 1xdlZ1 GLY 28 HA3 -3.05 -0.05 0.42 -0.51 4.01 0.82 1xdlZ1 ILE 29 H -0.71 0.94 0.51 -0.55 8.25 8.44 1xdlZ1 ILE 29 HA -0.09 0.21 1.17 -0.75 4.18 4.71 1xdlZ1 ILE 29 HB -0.12 -0.00 0.20 -0.04 1.89 1.93 1xdlZ1 ILE 29 HG12 -0.15 0.04 -0.05 -0.04 1.49 1.29 1xdlZ1 ILE 29 HG13 -0.24 0.06 -0.27 -0.04 1.21 0.72 1xdlZ1 ILE 29 HG23 0.10 -0.03 -0.24 -0.04 0.93 0.72 1xdlZ1 ILE 29 HD13 -0.20 -0.01 -0.18 -0.04 0.88 0.45 1xdlZ1 LEU 30 H 0.10 0.58 0.39 -0.55 8.37 8.90 1xdlZ1 LEU 30 HA 0.20 0.30 1.01 -0.75 4.35 5.11 1xdlZ1 LEU 30 HB2 0.25 0.05 -0.03 -0.04 1.64 1.87 1xdlZ1 LEU 30 HB3 0.18 0.02 0.08 -0.04 1.64 1.87 1xdlZ1 LEU 30 HG 0.12 -0.08 -0.58 -0.04 1.64 1.06 1xdlZ1 LEU 30 HD13 0.25 0.03 -0.01 -0.04 0.93 1.16 1xdlZ1 LEU 30 HD23 0.06 0.00 -0.15 -0.04 0.89 0.76 1xdlZ1 ALA 31 H 0.17 0.56 0.28 -0.55 8.40 8.86 1xdlZ1 ALA 31 HA 0.11 0.14 0.66 -0.75 4.34 4.50 1xdlZ1 ALA 31 HB3 0.11 -0.06 -0.05 -0.04 1.41 1.37 1xdlZ1 ALA 32 H 0.09 0.70 0.14 -0.55 8.40 8.78 1xdlZ1 ALA 32 HA 0.04 0.06 0.80 -0.75 4.34 4.49 1xdlZ1 ALA 32 HB3 0.14 0.06 0.05 -0.04 1.41 1.61 1xdlZ1 ASP 33 H 0.05 0.07 -0.47 -0.55 8.40 7.49 1xdlZ1 ASP 33 HA 0.15 0.11 0.68 -0.75 4.63 4.81 1xdlZ1 ASP 33 HB2 0.10 0.01 -0.10 -0.04 2.71 2.68 1xdlZ1 ASP 33 HB3 0.07 0.07 -0.59 -0.04 2.70 2.20 1xdlZ1 GLU 34 H -0.02 0.11 -0.14 -0.55 8.60 8.00 1xdlZ1 GLU 34 HA -0.12 -0.02 0.35 -0.75 4.29 3.74 1xdlZ1 GLU 34 HB2 -0.05 0.05 0.05 -0.04 2.09 2.09 1xdlZ1 GLU 34 HB3 -0.08 -0.06 -0.04 -0.04 1.99 1.76 1xdlZ1 GLU 34 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 1xdlZ1 GLU 34 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.26 1xdlZ1 SER 35 H -0.26 0.06 0.21 -0.55 8.46 7.92 1xdlZ1 SER 35 HA -1.39 0.18 0.42 -0.75 4.49 2.94 1xdlZ1 SER 35 HB2 -0.20 0.18 0.19 -0.04 3.95 4.07 1xdlZ1 SER 35 HB3 -0.17 -0.17 0.15 -0.04 3.93 3.69 1xdlZ1 VAL 36 H -0.20 0.20 0.17 -0.55 8.24 7.86 1xdlZ1 VAL 36 HA -0.02 0.12 0.32 -0.75 4.13 3.80 1xdlZ1 VAL 36 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 1xdlZ1 VAL 36 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1xdlZ1 VAL 36 HG23 0.35 0.01 0.09 -0.04 0.95 1.37 1xdlZ1 GLY 37 H -0.05 0.06 -0.13 -0.55 8.43 7.77 1xdlZ1 GLY 37 HA2 -0.01 0.17 0.49 -0.51 4.01 4.14 1xdlZ1 GLY 37 HA3 -0.02 0.08 0.27 -0.51 4.01 3.83 1xdlZ1 THR 38 H -0.09 0.00 -0.22 -0.55 8.28 7.42 1xdlZ1 THR 38 HA -0.04 0.08 0.30 -0.75 4.39 3.98 1xdlZ1 THR 38 HB -0.12 0.04 0.05 -0.04 4.32 4.25 1xdlZ1 THR 38 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.11 1xdlZ1 MET 39 H -0.10 0.77 -0.24 -0.55 8.47 8.36 1xdlZ1 MET 39 HA -0.01 -0.05 0.28 -0.75 4.52 3.99 1xdlZ1 MET 39 HB2 -0.07 0.25 -0.08 -0.04 2.15 2.21 1xdlZ1 MET 39 HB3 0.00 0.08 -0.12 -0.04 2.03 1.95 1xdlZ1 MET 39 HG2 0.06 0.01 -0.07 -0.04 2.63 2.59 1xdlZ1 MET 39 HG3 0.06 -0.04 -0.02 -0.04 2.56 2.52 1xdlZ1 MET 39 HE3 0.09 -0.02 -0.02 -0.04 2.10 2.11 1xdlZ1 GLY 40 H -0.02 0.36 -0.76 -0.55 8.43 7.47 1xdlZ1 GLY 40 HA2 0.01 0.01 0.47 -0.51 4.01 3.99 1xdlZ1 GLY 40 HA3 -0.00 0.08 0.32 -0.51 4.01 3.89 1xdlZ1 ASN 41 H -0.02 0.51 0.09 -0.55 8.53 8.56 1xdlZ1 ASN 41 HA -0.02 0.05 0.44 -0.75 4.76 4.48 1xdlZ1 ASN 41 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 1xdlZ1 ASN 41 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 1xdlZ1 ASN 41 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 1xdlZ1 ASN 41 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 1xdlZ1 ARG 42 H -0.02 0.47 -0.26 -0.55 8.46 8.11 1xdlZ1 ARG 42 HA -0.02 0.06 0.47 -0.75 4.34 4.09 1xdlZ1 ARG 42 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1xdlZ1 ARG 42 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.67 1xdlZ1 ARG 42 HG2 -0.02 0.08 -0.11 -0.04 1.67 1.59 1xdlZ1 ARG 42 HG3 -0.00 -0.09 -0.14 -0.04 1.67 1.40 1xdlZ1 ARG 42 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1xdlZ1 ARG 42 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.21 1xdlZ1 LEU 43 H -0.01 0.78 0.06 -0.55 8.37 8.65 1xdlZ1 LEU 43 HA -0.06 -0.01 0.27 -0.75 4.35 3.79 1xdlZ1 LEU 43 HB2 0.01 0.06 -0.01 -0.04 1.64 1.66 1xdlZ1 LEU 43 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 1xdlZ1 LEU 43 HG 0.03 0.12 0.10 -0.04 1.64 1.85 1xdlZ1 LEU 43 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.74 1xdlZ1 LEU 43 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.88 1xdlZ1 GLN 44 H -0.03 0.25 -0.82 -0.55 8.47 7.33 1xdlZ1 GLN 44 HA -0.03 0.00 0.41 -0.75 4.36 3.98 1xdlZ1 GLN 44 HB2 -0.02 0.15 0.15 -0.04 2.15 2.39 1xdlZ1 GLN 44 HB3 -0.02 0.16 0.11 -0.04 2.02 2.23 1xdlZ1 GLN 44 HG2 -0.03 -0.01 -0.25 -0.04 2.40 2.08 1xdlZ1 GLN 44 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.28 1xdlZ1 GLN 44 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1xdlZ1 GLN 44 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1xdlZ1 ARG 45 H -0.03 0.42 -0.17 -0.55 8.46 8.12 1xdlZ1 ARG 45 HA -0.03 -0.00 0.39 -0.75 4.34 3.94 1xdlZ1 ARG 45 HB2 -0.04 0.05 0.06 -0.04 1.90 1.94 1xdlZ1 ARG 45 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.76 1xdlZ1 ARG 45 HG2 -0.02 -0.03 0.14 -0.04 1.67 1.72 1xdlZ1 ARG 45 HG3 -0.03 0.18 0.30 -0.04 1.67 2.08 1xdlZ1 ARG 45 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.15 1xdlZ1 ARG 45 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 1xdlZ1 ILE 46 H -0.06 0.22 -0.65 -0.55 8.25 7.21 1xdlZ1 ILE 46 HA -0.06 0.20 0.90 -0.75 4.18 4.46 1xdlZ1 ILE 46 HB -0.07 -0.06 -0.07 -0.04 1.89 1.65 1xdlZ1 ILE 46 HG12 -0.15 -0.08 0.17 -0.04 1.49 1.40 1xdlZ1 ILE 46 HG13 -0.09 0.05 0.14 -0.04 1.21 1.28 1xdlZ1 ILE 46 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.69 1xdlZ1 ILE 46 HD13 -0.05 -0.03 0.11 -0.04 0.88 0.87 1xdlZ1 LYS 47 H -0.06 0.63 -0.28 -0.55 8.42 8.16 1xdlZ1 LYS 47 HA -0.06 0.02 0.38 -0.75 4.32 3.91 1xdlZ1 LYS 47 HB2 -0.07 0.05 -0.13 -0.04 1.87 1.68 1xdlZ1 LYS 47 HB3 -0.06 -0.08 0.17 -0.04 1.79 1.78 1xdlZ1 LYS 47 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1xdlZ1 LYS 47 HG3 -0.05 0.09 -0.03 -0.04 1.46 1.44 1xdlZ1 LYS 47 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1xdlZ1 LYS 47 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1xdlZ1 LYS 47 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 1xdlZ1 LYS 47 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1xdlZ1 VAL 48 H -0.08 0.51 -0.07 -0.55 8.24 8.06 1xdlZ1 VAL 48 HA -0.11 0.14 0.84 -0.75 4.13 4.24 1xdlZ1 VAL 48 HB -0.12 -0.06 -0.07 -0.04 2.12 1.84 1xdlZ1 VAL 48 HG13 -0.15 -0.00 0.01 -0.04 0.97 0.79 1xdlZ1 VAL 48 HG23 -0.38 0.06 -0.31 -0.04 0.95 0.28 1xdlZ1 GLU 49 H -0.03 0.11 0.10 -0.55 8.60 8.23 1xdlZ1 GLU 49 HA -0.01 0.13 0.43 -0.75 4.29 4.10 1xdlZ1 GLU 49 HB2 -0.01 0.06 0.09 -0.04 2.09 2.20 1xdlZ1 GLU 49 HB3 0.02 -0.10 -0.02 -0.04 1.99 1.84 1xdlZ1 GLU 49 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 1xdlZ1 GLU 49 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1xdlZ1 ASN 50 H 0.01 0.18 0.08 -0.55 8.53 8.25 1xdlZ1 ASN 50 HA 0.05 0.12 0.41 -0.75 4.76 4.59 1xdlZ1 ASN 50 HB2 0.01 0.03 0.15 -0.04 2.88 3.04 1xdlZ1 ASN 50 HB3 0.02 -0.02 0.21 -0.04 2.79 2.96 1xdlZ1 ASN 50 HD21 0.00 1.08 0.35 -0.04 7.03 8.42 1xdlZ1 ASN 50 HD22 0.00 -0.09 0.16 -0.04 7.74 7.77 1xdlZ1 THR 51 H 0.07 0.57 -0.10 -0.55 8.28 8.28 1xdlZ1 THR 51 HA 0.06 0.24 0.86 -0.75 4.39 4.79 1xdlZ1 THR 51 HB 0.07 -0.11 0.03 -0.04 4.32 4.27 1xdlZ1 THR 51 HG23 0.06 -0.04 0.03 -0.04 1.22 1.23 1xdlZ1 GLU 52 H 0.07 0.22 0.12 -0.55 8.60 8.46 1xdlZ1 GLU 52 HA 0.11 0.08 0.31 -0.75 4.29 4.04 1xdlZ1 GLU 52 HB2 0.08 0.06 0.14 -0.04 2.09 2.32 1xdlZ1 GLU 52 HB3 0.08 -0.05 0.12 -0.04 1.99 2.10 1xdlZ1 GLU 52 HG2 0.11 -0.02 -0.13 -0.04 2.34 2.25 1xdlZ1 GLU 52 HG3 0.10 0.01 0.00 -0.04 2.34 2.41 1xdlZ1 GLU 53 H 0.09 0.10 -0.13 -0.55 8.60 8.11 1xdlZ1 GLU 53 HA 0.12 0.10 0.36 -0.75 4.29 4.11 1xdlZ1 GLU 53 HB2 0.08 0.06 0.09 -0.04 2.09 2.28 1xdlZ1 GLU 53 HB3 0.09 -0.09 0.09 -0.04 1.99 2.04 1xdlZ1 GLU 53 HG2 0.09 0.05 -0.02 -0.04 2.34 2.41 1xdlZ1 GLU 53 HG3 0.14 0.01 -0.25 -0.04 2.34 2.19 1xdlZ1 ASN 54 H 0.13 0.04 -0.15 -0.55 8.53 8.01 1xdlZ1 ASN 54 HA 0.35 0.01 0.34 -0.75 4.76 4.71 1xdlZ1 ASN 54 HB2 0.15 0.07 0.19 -0.04 2.88 3.24 1xdlZ1 ASN 54 HB3 0.25 0.02 0.01 -0.04 2.79 3.02 1xdlZ1 ASN 54 HD21 0.04 -0.00 0.08 -0.04 7.03 7.10 1xdlZ1 ASN 54 HD22 0.14 0.01 0.09 -0.04 7.74 7.94 1xdlZ1 ARG 55 H 0.16 0.51 -0.34 -0.55 8.46 8.24 1xdlZ1 ARG 55 HA 0.17 -0.02 0.44 -0.75 4.34 4.17 1xdlZ1 ARG 55 HB2 0.13 0.15 0.13 -0.04 1.90 2.28 1xdlZ1 ARG 55 HB3 0.12 -0.06 -0.03 -0.04 1.80 1.79 1xdlZ1 ARG 55 HG2 0.12 -0.04 -0.09 -0.04 1.67 1.61 1xdlZ1 ARG 55 HG3 0.11 0.18 -0.16 -0.04 1.67 1.77 1xdlZ1 ARG 55 HD2 0.09 -0.01 -0.10 -0.04 3.22 3.16 1xdlZ1 ARG 55 HD3 0.07 -0.00 -0.14 -0.04 3.22 3.10 1xdlZ1 ARG 56 H 0.15 0.69 0.16 -0.55 8.46 8.91 1xdlZ1 ARG 56 HA 0.26 -0.02 0.35 -0.75 4.34 4.17 1xdlZ1 ARG 56 HB2 0.18 0.00 0.10 -0.04 1.90 2.14 1xdlZ1 ARG 56 HB3 0.16 0.03 0.12 -0.04 1.80 2.08 1xdlZ1 ARG 56 HG2 0.36 -0.01 -0.04 -0.04 1.67 1.94 1xdlZ1 ARG 56 HG3 0.33 -0.08 0.04 -0.04 1.67 1.92 1xdlZ1 ARG 56 HD2 0.00 0.21 0.13 -0.04 3.22 3.52 1xdlZ1 ARG 56 HD3 0.09 -0.08 0.02 -0.04 3.22 3.20 1xdlZ1 GLN 57 H 0.15 0.69 -0.32 -0.55 8.47 8.45 1xdlZ1 GLN 57 HA 0.06 0.02 0.47 -0.75 4.36 4.16 1xdlZ1 GLN 57 HB2 0.30 0.11 0.09 -0.04 2.15 2.61 1xdlZ1 GLN 57 HB3 0.24 -0.02 -0.04 -0.04 2.02 2.15 1xdlZ1 GLN 57 HG2 0.15 -0.02 0.00 -0.04 2.40 2.49 1xdlZ1 GLN 57 HG3 0.16 -0.01 -0.07 -0.04 2.39 2.43 1xdlZ1 GLN 57 HE21 0.15 0.01 -0.01 -0.04 6.97 7.08 1xdlZ1 GLN 57 HE22 0.14 -0.03 -0.07 -0.04 7.69 7.69 1xdlZ1 PHE 58 H -0.32 0.60 0.13 -0.55 8.34 8.20 1xdlZ1 PHE 58 HA -1.72 -0.01 0.35 -0.75 4.62 2.48 1xdlZ1 PHE 58 HB2 -1.30 0.01 0.13 -0.04 3.15 1.95 1xdlZ1 PHE 58 HB3 -0.37 0.07 0.13 -0.04 3.06 2.85 1xdlZ1 PHE 58 HD2 -0.54 0.01 -0.02 -0.04 7.28 6.68 1xdlZ1 PHE 58 HE2 -0.08 0.01 -0.20 -0.04 7.38 7.07 1xdlZ1 PHE 58 HZ -0.05 -0.08 -0.07 -0.04 7.32 7.08 1xdlZ1 ARG 59 H -0.27 0.55 -0.40 -0.55 8.46 7.79 1xdlZ1 ARG 59 HA -0.96 -0.02 0.47 -0.75 4.34 3.07 1xdlZ1 ARG 59 HB2 -0.23 0.17 0.06 -0.04 1.90 1.86 1xdlZ1 ARG 59 HB3 -0.27 -0.02 -0.06 -0.04 1.80 1.41 1xdlZ1 ARG 59 HG2 -0.26 -0.03 -0.01 -0.04 1.67 1.33 1xdlZ1 ARG 59 HG3 -0.21 -0.06 -0.03 -0.04 1.67 1.33 1xdlZ1 ARG 59 HD2 0.02 0.03 -0.18 -0.04 3.22 3.05 1xdlZ1 ARG 59 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.12 1xdlZ1 GLU 60 H -0.09 0.56 -0.04 -0.55 8.60 8.48 1xdlZ1 GLU 60 HA 0.63 -0.04 0.32 -0.75 4.29 4.44 1xdlZ1 GLU 60 HB2 0.37 0.15 0.20 -0.04 2.09 2.77 1xdlZ1 GLU 60 HB3 0.04 0.05 0.16 -0.04 1.99 2.20 1xdlZ1 GLU 60 HG2 0.11 0.06 -0.10 -0.04 2.34 2.37 1xdlZ1 GLU 60 HG3 0.27 -0.04 0.08 -0.04 2.34 2.61 1xdlZ1 ILE 61 H -0.38 0.48 -0.38 -0.55 8.25 7.43 1xdlZ1 ILE 61 HA -0.19 -0.02 0.28 -0.75 4.18 3.49 1xdlZ1 ILE 61 HB -0.69 0.38 0.17 -0.04 1.89 1.71 1xdlZ1 ILE 61 HG12 -0.21 -0.05 -0.00 -0.04 1.49 1.18 1xdlZ1 ILE 61 HG13 -0.51 0.14 -0.05 -0.04 1.21 0.75 1xdlZ1 ILE 61 HG23 -0.27 -0.02 -0.20 -0.04 0.93 0.40 1xdlZ1 ILE 61 HD13 -0.54 -0.03 -0.06 -0.04 0.88 0.21 1xdlZ1 LEU 62 H -0.87 0.36 -0.04 -0.55 8.37 7.27 1xdlZ1 LEU 62 HA -0.88 -0.05 0.33 -0.75 4.35 3.00 1xdlZ1 LEU 62 HB2 -1.71 0.09 0.18 -0.04 1.64 0.16 1xdlZ1 LEU 62 HB3 -1.21 -0.02 -0.01 -0.04 1.64 0.35 1xdlZ1 LEU 62 HG -1.34 0.27 0.13 -0.04 1.64 0.65 1xdlZ1 LEU 62 HD13 -0.90 -0.04 -0.05 -0.04 0.93 -0.09 1xdlZ1 LEU 62 HD23 -1.09 -0.03 -0.05 -0.04 0.89 -0.32 1xdlZ1 PHE 63 H -1.20 0.43 -0.10 -0.55 8.34 6.92 1xdlZ1 PHE 63 HA -0.09 0.03 0.28 -0.75 4.62 4.08 1xdlZ1 PHE 63 HB2 0.02 0.01 -0.04 -0.04 3.15 3.10 1xdlZ1 PHE 63 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.04 1xdlZ1 PHE 63 HD2 -0.52 -0.01 -0.16 -0.04 7.28 6.55 1xdlZ1 PHE 63 HE2 -0.61 -0.07 -0.12 -0.04 7.38 6.54 1xdlZ1 PHE 63 HZ -0.32 -0.06 -0.04 -0.04 7.32 6.86 1xdlZ1 SER 64 H -0.10 0.53 -0.65 -0.55 8.46 7.69 1xdlZ1 SER 64 HA 0.06 0.12 0.90 -0.75 4.49 4.81 1xdlZ1 SER 64 HB2 0.03 -0.14 0.14 -0.04 3.95 3.94 1xdlZ1 SER 64 HB3 0.06 -0.05 0.02 -0.04 3.93 3.92 1xdlZ1 VAL 65 H -0.02 0.43 0.01 -0.55 8.24 8.11 1xdlZ1 VAL 65 HA 0.03 -0.03 0.44 -0.75 4.13 3.81 1xdlZ1 VAL 65 HB 0.07 0.27 0.23 -0.04 2.12 2.66 1xdlZ1 VAL 65 HG13 0.16 -0.02 -0.09 -0.04 0.97 0.99 1xdlZ1 VAL 65 HG23 0.14 -0.07 0.15 -0.04 0.95 1.14 1xdlZ1 ASP 66 H 0.05 0.06 0.16 -0.55 8.40 8.13 1xdlZ1 ASP 66 HA 0.04 0.13 0.47 -0.75 4.63 4.51 1xdlZ1 ASP 66 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 1xdlZ1 ASP 66 HB3 0.04 -0.04 0.12 -0.04 2.70 2.78 1xdlZ1 SER 67 H 0.03 0.18 0.18 -0.55 8.46 8.30 1xdlZ1 SER 67 HA 0.05 0.13 0.40 -0.75 4.49 4.31 1xdlZ1 SER 67 HB2 0.03 0.05 0.18 -0.04 3.95 4.17 1xdlZ1 SER 67 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 1xdlZ1 SER 68 H 0.04 0.13 -1.13 -0.55 8.46 6.95 1xdlZ1 SER 68 HA 0.02 0.23 0.64 -0.75 4.49 4.63 1xdlZ1 SER 68 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 1xdlZ1 SER 68 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 1xdlZ1 ILE 69 H 0.05 0.58 0.08 -0.55 8.25 8.41 1xdlZ1 ILE 69 HA 0.02 0.05 0.49 -0.75 4.18 3.99 1xdlZ1 ILE 69 HB 0.12 0.07 0.06 -0.04 1.89 2.10 1xdlZ1 ILE 69 HG12 0.35 0.02 -0.07 -0.04 1.49 1.74 1xdlZ1 ILE 69 HG13 0.09 -0.04 -0.01 -0.04 1.21 1.21 1xdlZ1 ILE 69 HG23 0.12 0.00 -0.30 -0.04 0.93 0.71 1xdlZ1 ILE 69 HD13 -0.16 -0.01 0.02 -0.04 0.88 0.69 1xdlZ1 ASN 70 H 0.05 0.13 -0.53 -0.55 8.53 7.63 1xdlZ1 ASN 70 HA 0.05 0.12 0.22 -0.75 4.76 4.40 1xdlZ1 ASN 70 HB2 0.03 0.13 -0.13 -0.04 2.88 2.87 1xdlZ1 ASN 70 HB3 0.04 -0.14 -0.09 -0.04 2.79 2.56 1xdlZ1 ASN 70 HD21 0.02 -0.10 0.01 -0.04 7.03 6.92 1xdlZ1 ASN 70 HD22 0.02 0.13 -0.00 -0.04 7.74 7.84 1xdlZ1 GLN 71 H 0.03 0.04 -1.30 -0.55 8.47 6.70 1xdlZ1 GLN 71 HA 0.02 0.24 0.84 -0.75 4.36 4.71 1xdlZ1 GLN 71 HB2 0.02 0.10 0.01 -0.04 2.15 2.24 1xdlZ1 GLN 71 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.96 1xdlZ1 GLN 71 HG2 0.01 0.05 -0.07 -0.04 2.40 2.36 1xdlZ1 GLN 71 HG3 0.02 -0.06 -0.26 -0.04 2.39 2.05 1xdlZ1 GLN 71 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 1xdlZ1 GLN 71 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1xdlZ1 SER 72 H 0.03 0.29 0.15 -0.55 8.46 8.38 1xdlZ1 SER 72 HA 0.08 0.28 0.86 -0.75 4.49 4.96 1xdlZ1 SER 72 HB2 -0.01 -0.09 -0.02 -0.04 3.95 3.79 1xdlZ1 SER 72 HB3 0.05 0.26 0.00 -0.04 3.93 4.20 1xdlZ1 ILE 73 H 0.05 0.27 -0.02 -0.55 8.25 8.00 1xdlZ1 ILE 73 HA 0.02 0.23 1.08 -0.75 4.18 4.76 1xdlZ1 ILE 73 HB 0.10 -0.00 -0.09 -0.04 1.89 1.86 1xdlZ1 ILE 73 HG12 0.08 -0.05 -0.30 -0.04 1.49 1.17 1xdlZ1 ILE 73 HG13 0.22 -0.08 -0.15 -0.04 1.21 1.16 1xdlZ1 ILE 73 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.81 1xdlZ1 ILE 73 HD13 0.19 0.03 -0.21 -0.04 0.88 0.85 1xdlZ1 GLY 74 H -0.10 0.96 0.38 -0.55 8.43 9.13 1xdlZ1 GLY 74 HA2 -0.04 0.22 0.81 -0.51 4.01 4.50 1xdlZ1 GLY 74 HA3 -0.10 0.46 0.41 -0.51 4.01 4.27 1xdlZ1 GLY 75 H -0.04 0.22 0.28 -0.55 8.43 8.34 1xdlZ1 GLY 75 HA2 0.07 0.01 0.63 -0.51 4.01 4.21 1xdlZ1 GLY 75 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1xdlZ1 VAL 76 H 0.16 0.75 0.25 -0.55 8.24 8.85 1xdlZ1 VAL 76 HA 0.16 0.16 1.20 -0.75 4.13 4.90 1xdlZ1 VAL 76 HB 0.08 -0.01 0.01 -0.04 2.12 2.15 1xdlZ1 VAL 76 HG13 0.21 -0.03 -0.09 -0.04 0.97 1.02 1xdlZ1 VAL 76 HG23 0.16 0.02 -0.21 -0.04 0.95 0.88 1xdlZ1 ILE 77 H 0.15 0.46 0.22 -0.55 8.25 8.53 1xdlZ1 ILE 77 HA -0.11 0.03 0.51 -0.75 4.18 3.84 1xdlZ1 ILE 77 HB 0.08 -0.15 -0.02 -0.04 1.89 1.75 1xdlZ1 ILE 77 HG12 0.10 0.07 -0.20 -0.04 1.49 1.42 1xdlZ1 ILE 77 HG13 0.29 0.05 -0.14 -0.04 1.21 1.38 1xdlZ1 ILE 77 HG23 -0.05 -0.01 -0.34 -0.04 0.93 0.48 1xdlZ1 ILE 77 HD13 0.18 -0.00 -0.20 -0.04 0.88 0.82 1xdlZ1 LEU 78 H -0.11 0.62 0.06 -0.55 8.37 8.39 1xdlZ1 LEU 78 HA 0.05 0.41 0.87 -0.75 4.35 4.93 1xdlZ1 LEU 78 HB2 -0.09 0.19 0.10 -0.04 1.64 1.81 1xdlZ1 LEU 78 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 1xdlZ1 LEU 78 HG -0.09 0.08 -0.27 -0.04 1.64 1.32 1xdlZ1 LEU 78 HD13 -0.17 0.00 -0.15 -0.04 0.93 0.57 1xdlZ1 LEU 78 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 1xdlZ1 PHE 79 H 0.20 0.31 0.30 -0.55 8.34 8.60 1xdlZ1 PHE 79 HA 0.01 0.15 0.69 -0.75 4.62 4.71 1xdlZ1 PHE 79 HB2 0.03 -0.01 -0.05 -0.04 3.15 3.07 1xdlZ1 PHE 79 HB3 0.05 -0.13 0.05 -0.04 3.06 2.98 1xdlZ1 PHE 79 HD2 0.03 0.03 0.01 -0.04 7.28 7.31 1xdlZ1 PHE 79 HE2 0.02 0.04 0.04 -0.04 7.38 7.44 1xdlZ1 PHE 79 HZ 0.01 -0.02 0.09 -0.04 7.32 7.36 1xdlZ1 HIS 80 H -0.37 0.22 0.13 -0.55 8.41 7.84 1xdlZ1 HIS 80 HA 0.06 0.14 0.22 -0.75 4.63 4.29 1xdlZ1 HIS 80 HB2 -0.21 0.10 0.13 -0.04 3.26 3.24 1xdlZ1 HIS 80 HB3 -0.35 -0.14 0.08 -0.04 3.20 2.75 1xdlZ1 HIS 80 HD2 -0.13 -0.07 -0.24 -0.04 6.97 6.48 1xdlZ1 HIS 80 HE1 -0.14 0.04 -0.05 -0.04 7.75 7.56 1xdlZ1 GLU 81 H -0.23 0.03 -0.17 -0.55 8.60 7.68 1xdlZ1 GLU 81 HA 0.09 0.11 0.33 -0.75 4.29 4.06 1xdlZ1 GLU 81 HB2 0.08 0.03 0.05 -0.04 2.09 2.21 1xdlZ1 GLU 81 HB3 0.18 -0.09 0.04 -0.04 1.99 2.08 1xdlZ1 GLU 81 HG2 0.17 0.07 -0.42 -0.04 2.34 2.12 1xdlZ1 GLU 81 HG3 0.13 0.02 -0.09 -0.04 2.34 2.36 1xdlZ1 THR 82 H 0.19 0.05 -0.17 -0.55 8.28 7.80 1xdlZ1 THR 82 HA 0.17 -0.02 0.34 -0.75 4.39 4.12 1xdlZ1 THR 82 HB 0.07 0.09 0.12 -0.04 4.32 4.56 1xdlZ1 THR 82 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 1xdlZ1 LEU 83 H 0.02 0.50 -0.24 -0.55 8.37 8.10 1xdlZ1 LEU 83 HA -0.11 -0.02 0.26 -0.75 4.35 3.73 1xdlZ1 LEU 83 HB2 -0.07 -0.07 -0.08 -0.04 1.64 1.38 1xdlZ1 LEU 83 HB3 -0.10 0.14 -0.05 -0.04 1.64 1.60 1xdlZ1 LEU 83 HG -0.25 -0.02 0.09 -0.04 1.64 1.42 1xdlZ1 LEU 83 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.62 1xdlZ1 LEU 83 HD23 -0.44 0.00 -0.09 -0.04 0.89 0.32 1xdlZ1 TYR 84 H 0.14 0.50 -0.73 -0.55 8.29 7.65 1xdlZ1 TYR 84 HA -0.04 0.14 0.83 -0.75 4.56 4.74 1xdlZ1 TYR 84 HB2 -0.07 0.02 0.04 -0.04 3.06 3.01 1xdlZ1 TYR 84 HB3 -0.04 -0.10 0.17 -0.04 2.98 2.97 1xdlZ1 TYR 84 HD2 -0.23 0.11 -0.10 -0.04 7.15 6.89 1xdlZ1 TYR 84 HE2 -0.25 -0.04 -0.06 -0.04 6.85 6.46 1xdlZ1 GLN 85 H 0.16 0.74 0.22 -0.55 8.47 9.05 1xdlZ1 GLN 85 HA 0.09 0.06 0.67 -0.75 4.36 4.42 1xdlZ1 GLN 85 HB2 0.54 0.11 0.19 -0.04 2.15 2.95 1xdlZ1 GLN 85 HB3 0.33 -0.05 0.08 -0.04 2.02 2.34 1xdlZ1 GLN 85 HG2 0.16 0.00 -0.08 -0.04 2.40 2.44 1xdlZ1 GLN 85 HG3 0.20 0.01 -0.20 -0.04 2.39 2.35 1xdlZ1 GLN 85 HE21 0.18 -0.05 -0.22 -0.04 6.97 6.83 1xdlZ1 GLN 85 HE22 0.20 0.02 -0.04 -0.04 7.69 7.83 1xdlZ1 LYS 86 H -0.10 0.14 0.17 -0.55 8.42 8.08 1xdlZ1 LYS 86 HA -0.50 0.15 1.00 -0.75 4.32 4.22 1xdlZ1 LYS 86 HB2 -0.11 -0.05 -0.01 -0.04 1.87 1.65 1xdlZ1 LYS 86 HB3 -0.17 -0.03 -0.21 -0.04 1.79 1.34 1xdlZ1 LYS 86 HG2 -0.12 -0.02 -0.42 -0.04 1.46 0.86 1xdlZ1 LYS 86 HG3 -0.06 0.05 -0.39 -0.04 1.46 1.02 1xdlZ1 LYS 86 HD2 -0.04 -0.06 -0.07 -0.04 1.69 1.48 1xdlZ1 LYS 86 HD3 -0.07 0.05 -0.12 -0.04 1.68 1.50 1xdlZ1 LYS 86 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.80 1xdlZ1 LYS 86 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1xdlZ1 ASP 87 H -0.51 0.74 0.26 -0.55 8.40 8.34 1xdlZ1 ASP 87 HA -0.30 0.11 0.49 -0.75 4.63 4.18 1xdlZ1 ASP 87 HB2 -0.06 0.03 0.10 -0.04 2.71 2.74 1xdlZ1 ASP 87 HB3 -0.28 0.11 0.07 -0.04 2.70 2.56 1xdlZ1 SER 88 H -0.03 0.19 0.15 -0.55 8.46 8.23 1xdlZ1 SER 88 HA -0.02 0.07 0.28 -0.75 4.49 4.07 1xdlZ1 SER 88 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1xdlZ1 SER 88 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 1xdlZ1 GLN 89 H -0.06 -0.04 -0.89 -0.55 8.47 6.92 1xdlZ1 GLN 89 HA -0.02 0.23 0.85 -0.75 4.36 4.66 1xdlZ1 GLN 89 HB2 -0.03 -0.05 -0.03 -0.04 2.15 1.99 1xdlZ1 GLN 89 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1xdlZ1 GLN 89 HG2 -0.02 -0.13 -0.13 -0.04 2.40 2.08 1xdlZ1 GLN 89 HG3 -0.01 0.05 -0.05 -0.04 2.39 2.35 1xdlZ1 GLN 89 HE21 0.01 0.02 -0.07 -0.04 6.97 6.88 1xdlZ1 GLN 89 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 1xdlZ1 GLY 90 H -0.08 0.89 0.07 -0.55 8.43 8.77 1xdlZ1 GLY 90 HA2 -0.07 -0.00 0.24 -0.51 4.01 3.67 1xdlZ1 GLY 90 HA3 -0.04 0.12 0.55 -0.51 4.01 4.13 1xdlZ1 LYS 91 H -0.10 -0.04 -0.22 -0.55 8.42 7.50 1xdlZ1 LYS 91 HA -0.07 0.18 0.70 -0.75 4.32 4.37 1xdlZ1 LYS 91 HB2 -0.08 -0.11 0.01 -0.04 1.87 1.66 1xdlZ1 LYS 91 HB3 -0.06 0.06 -0.04 -0.04 1.79 1.71 1xdlZ1 LYS 91 HG2 -0.04 0.07 -0.06 -0.04 1.46 1.39 1xdlZ1 LYS 91 HG3 -0.04 0.02 -0.18 -0.04 1.46 1.23 1xdlZ1 LYS 91 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1xdlZ1 LYS 91 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 1xdlZ1 LYS 91 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1xdlZ1 LYS 91 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1xdlZ1 LEU 92 H -0.08 0.19 0.17 -0.55 8.37 8.10 1xdlZ1 LEU 92 HA -0.17 0.23 0.58 -0.75 4.35 4.24 1xdlZ1 LEU 92 HB2 -0.08 -0.08 0.20 -0.04 1.64 1.64 1xdlZ1 LEU 92 HB3 -0.10 0.07 0.10 -0.04 1.64 1.66 1xdlZ1 LEU 92 HG -0.07 -0.01 0.08 -0.04 1.64 1.61 1xdlZ1 LEU 92 HD13 -0.05 0.03 0.06 -0.04 0.93 0.92 1xdlZ1 LEU 92 HD23 -0.06 0.04 -0.04 -0.04 0.89 0.79 1xdlZ1 PHE 93 H -0.20 0.61 0.29 -0.55 8.34 8.49 1xdlZ1 PHE 93 HA -0.16 0.02 0.36 -0.75 4.62 4.09 1xdlZ1 PHE 93 HB2 -0.21 0.17 0.04 -0.04 3.15 3.11 1xdlZ1 PHE 93 HB3 -0.57 -0.01 -0.03 -0.04 3.06 2.41 1xdlZ1 PHE 93 HD2 -0.01 0.08 -0.05 -0.04 7.28 7.26 1xdlZ1 PHE 93 HE2 0.10 -0.05 -0.05 -0.04 7.38 7.35 1xdlZ1 PHE 93 HZ 0.05 0.18 0.02 -0.04 7.32 7.53 1xdlZ1 ARG 94 H -0.07 0.02 -0.69 -0.55 8.46 7.16 1xdlZ1 ARG 94 HA -0.13 0.11 0.49 -0.75 4.34 4.05 1xdlZ1 ARG 94 HB2 -0.18 0.11 0.07 -0.04 1.90 1.86 1xdlZ1 ARG 94 HB3 -0.13 -0.08 0.05 -0.04 1.80 1.60 1xdlZ1 ARG 94 HG2 -0.11 0.06 0.05 -0.04 1.67 1.62 1xdlZ1 ARG 94 HG3 -0.11 -0.05 0.13 -0.04 1.67 1.59 1xdlZ1 ARG 94 HD2 -0.18 0.40 -0.13 -0.04 3.22 3.27 1xdlZ1 ARG 94 HD3 -0.23 -0.13 -0.05 -0.04 3.22 2.77 1xdlZ1 ASN 95 H -0.06 0.46 -0.06 -0.55 8.53 8.32 1xdlZ1 ASN 95 HA -0.04 0.26 0.90 -0.75 4.76 5.12 1xdlZ1 ASN 95 HB2 -0.04 -0.04 0.09 -0.04 2.88 2.85 1xdlZ1 ASN 95 HB3 -0.03 0.02 0.03 -0.04 2.79 2.78 1xdlZ1 ASN 95 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.97 1xdlZ1 ASN 95 HD22 -0.03 0.05 0.02 -0.04 7.74 7.73 1xdlZ1 ILE 96 H -0.02 0.32 -0.05 -0.55 8.25 7.95 1xdlZ1 ILE 96 HA 0.01 0.05 0.42 -0.75 4.18 3.91 1xdlZ1 ILE 96 HB 0.06 0.05 0.08 -0.04 1.89 2.03 1xdlZ1 ILE 96 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.46 1xdlZ1 ILE 96 HG13 -0.01 0.04 -0.14 -0.04 1.21 1.07 1xdlZ1 ILE 96 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 1xdlZ1 ILE 96 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.83 1xdlZ1 LEU 97 H -0.04 0.18 -0.37 -0.55 8.37 7.60 1xdlZ1 LEU 97 HA 0.03 0.06 0.56 -0.75 4.35 4.26 1xdlZ1 LEU 97 HB2 -0.06 0.09 -0.01 -0.04 1.64 1.62 1xdlZ1 LEU 97 HB3 -0.00 0.03 -0.14 -0.04 1.64 1.48 1xdlZ1 LEU 97 HG -0.14 -0.05 -0.03 -0.04 1.64 1.38 1xdlZ1 LEU 97 HD13 -0.39 0.02 -0.03 -0.04 0.93 0.48 1xdlZ1 LEU 97 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 1xdlZ1 LYS 98 H -0.02 0.11 -0.21 -0.55 8.42 7.74 1xdlZ1 LYS 98 HA 0.00 0.17 0.34 -0.75 4.32 4.08 1xdlZ1 LYS 98 HB2 -0.02 0.14 0.26 -0.04 1.87 2.20 1xdlZ1 LYS 98 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1xdlZ1 LYS 98 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1xdlZ1 LYS 98 HG3 0.00 0.03 0.13 -0.04 1.46 1.57 1xdlZ1 LYS 98 HD2 -0.01 0.04 0.06 -0.04 1.69 1.74 1xdlZ1 LYS 98 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.57 1xdlZ1 LYS 98 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1xdlZ1 LYS 98 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1xdlZ1 GLU 99 H 0.01 0.02 -1.10 -0.55 8.60 6.98 1xdlZ1 GLU 99 HA 0.01 0.08 0.54 -0.75 4.29 4.16 1xdlZ1 GLU 99 HB2 0.01 0.08 0.09 -0.04 2.09 2.22 1xdlZ1 GLU 99 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 1xdlZ1 GLU 99 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.21 1xdlZ1 GLU 99 HG3 0.01 0.00 -0.13 -0.04 2.34 2.19 1xdlZ1 LYS 100 H 0.03 0.23 0.09 -0.55 8.42 8.22 1xdlZ1 LYS 100 HA 0.03 -0.06 0.39 -0.75 4.32 3.93 1xdlZ1 LYS 100 HB2 0.05 -0.03 0.16 -0.04 1.87 2.00 1xdlZ1 LYS 100 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1xdlZ1 LYS 100 HG2 0.04 -0.08 0.15 -0.04 1.46 1.53 1xdlZ1 LYS 100 HG3 0.05 0.25 0.22 -0.04 1.46 1.94 1xdlZ1 LYS 100 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.66 1xdlZ1 LYS 100 HD3 0.06 -0.19 -0.02 -0.04 1.68 1.49 1xdlZ1 LYS 100 HE2 0.05 -0.15 -0.03 -0.04 2.99 2.82 1xdlZ1 LYS 100 HE3 0.07 0.11 0.02 -0.04 2.99 3.15 1xdlZ1 GLY 101 H 0.03 0.10 -0.17 -0.55 8.43 7.84 1xdlZ1 GLY 101 HA2 0.02 0.07 0.22 -0.51 4.01 3.80 1xdlZ1 GLY 101 HA3 0.02 0.13 0.82 -0.51 4.01 4.46 1xdlZ1 ILE 102 H 0.03 0.13 0.08 -0.55 8.25 7.95 1xdlZ1 ILE 102 HA 0.03 0.39 0.68 -0.75 4.18 4.53 1xdlZ1 ILE 102 HB 0.05 -0.12 -0.07 -0.04 1.89 1.71 1xdlZ1 ILE 102 HG12 0.06 0.26 -0.31 -0.04 1.49 1.45 1xdlZ1 ILE 102 HG13 0.06 -0.09 -0.11 -0.04 1.21 1.02 1xdlZ1 ILE 102 HG23 0.08 0.01 -0.34 -0.04 0.93 0.64 1xdlZ1 ILE 102 HD13 0.12 -0.05 -0.21 -0.04 0.88 0.70 1xdlZ1 VAL 103 H 0.04 0.57 0.34 -0.55 8.24 8.64 1xdlZ1 VAL 103 HA 0.07 0.18 0.78 -0.75 4.13 4.40 1xdlZ1 VAL 103 HB 0.06 -0.07 0.04 -0.04 2.12 2.11 1xdlZ1 VAL 103 HG13 0.21 0.01 -0.06 -0.04 0.97 1.09 1xdlZ1 VAL 103 HG23 0.01 0.09 -0.05 -0.04 0.95 0.95 1xdlZ1 VAL 104 H 0.08 0.29 0.24 -0.55 8.24 8.30 1xdlZ1 VAL 104 HA 0.04 0.17 0.87 -0.75 4.13 4.45 1xdlZ1 VAL 104 HB -0.05 0.12 0.07 -0.04 2.12 2.23 1xdlZ1 VAL 104 HG13 -0.12 -0.01 -0.03 -0.04 0.97 0.77 1xdlZ1 VAL 104 HG23 -0.04 0.01 0.09 -0.04 0.95 0.97 1xdlZ1 GLY 105 H -0.13 0.60 0.36 -0.55 8.43 8.71 1xdlZ1 GLY 105 HA2 -0.94 0.35 1.03 -0.51 4.01 3.93 1xdlZ1 GLY 105 HA3 -1.22 -0.03 0.24 -0.51 4.01 2.49 1xdlZ1 ILE 106 H -0.49 0.40 0.24 -0.55 8.25 7.85 1xdlZ1 ILE 106 HA -0.24 0.24 1.06 -0.75 4.18 4.48 1xdlZ1 ILE 106 HB -0.47 0.07 -0.18 -0.04 1.89 1.27 1xdlZ1 ILE 106 HG12 -2.41 0.02 -0.14 -0.04 1.49 -1.08 1xdlZ1 ILE 106 HG13 -0.58 -0.02 -0.57 -0.04 1.21 -0.00 1xdlZ1 ILE 106 HG23 -0.49 -0.00 -0.01 -0.04 0.93 0.39 1xdlZ1 ILE 106 HD13 -0.12 0.02 -0.11 -0.04 0.88 0.64 1xdlZ1 LYS 107 H -0.08 0.71 0.21 -0.55 8.42 8.70 1xdlZ1 LYS 107 HA -0.06 0.07 0.50 -0.75 4.32 4.07 1xdlZ1 LYS 107 HB2 0.05 -0.03 0.02 -0.04 1.87 1.88 1xdlZ1 LYS 107 HB3 0.13 -0.07 0.26 -0.04 1.79 2.06 1xdlZ1 LYS 107 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1xdlZ1 LYS 107 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 1xdlZ1 LYS 107 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1xdlZ1 LYS 107 HD3 0.19 -0.02 0.04 -0.04 1.68 1.84 1xdlZ1 LYS 107 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xdlZ1 LYS 107 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1xdlZ1 LEU 108 H -0.11 0.10 0.30 -0.55 8.37 8.12 1xdlZ1 LEU 108 HA -0.11 0.14 0.51 -0.75 4.35 4.15 1xdlZ1 LEU 108 HB2 -0.08 -0.14 -0.05 -0.04 1.64 1.34 1xdlZ1 LEU 108 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.58 1xdlZ1 LEU 108 HG -0.13 0.04 0.05 -0.04 1.64 1.55 1xdlZ1 LEU 108 HD13 0.10 0.00 -0.06 -0.04 0.93 0.94 1xdlZ1 LEU 108 HD23 -0.29 -0.00 -0.21 -0.04 0.89 0.35 1xdlZ1 ASP 109 H -0.19 0.11 -0.12 -0.55 8.40 7.65 1xdlZ1 ASP 109 HA -0.74 0.15 0.28 -0.75 4.63 3.57 1xdlZ1 ASP 109 HB2 -0.55 0.12 0.21 -0.04 2.71 2.46 1xdlZ1 ASP 109 HB3 -0.41 -0.17 0.27 -0.04 2.70 2.35 1xdlZ1 GLY 126 HA2 -0.07 -0.02 0.30 -0.51 4.01 3.70 1xdlZ1 GLY 126 HA3 -0.34 0.03 0.82 -0.51 4.01 4.00 1xdlZ1 LEU 127 H 0.61 0.15 0.05 -0.55 8.37 8.64 1xdlZ1 LEU 127 HA 0.39 0.02 0.24 -0.75 4.35 4.24 1xdlZ1 LEU 127 HB2 0.18 -0.11 0.16 -0.04 1.64 1.83 1xdlZ1 LEU 127 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 1xdlZ1 LEU 127 HG 0.27 0.03 0.08 -0.04 1.64 1.98 1xdlZ1 LEU 127 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 1xdlZ1 LEU 127 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.70 1xdlZ1 ASP 128 H 0.11 0.04 -0.02 -0.55 8.40 7.99 1xdlZ1 ASP 128 HA 0.07 -0.12 0.38 -0.75 4.63 4.20 1xdlZ1 ASP 128 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 1xdlZ1 ASP 128 HB3 0.04 0.01 -0.03 -0.04 2.70 2.67 1xdlZ1 GLY 129 H 0.05 0.00 0.21 -0.55 8.43 8.15 1xdlZ1 GLY 129 HA2 0.04 -0.11 0.40 -0.51 4.01 3.83 1xdlZ1 GLY 129 HA3 0.03 0.14 0.54 -0.51 4.01 4.22 1xdlZ1 LEU 130 H 0.08 -0.10 0.18 -0.55 8.37 7.99 1xdlZ1 LEU 130 HA 0.11 0.22 0.92 -0.75 4.35 4.85 1xdlZ1 LEU 130 HB2 0.16 0.65 -0.01 -0.04 1.64 2.39 1xdlZ1 LEU 130 HB3 0.14 -0.07 -0.06 -0.04 1.64 1.62 1xdlZ1 LEU 130 HG 0.18 -0.13 0.06 -0.04 1.64 1.71 1xdlZ1 LEU 130 HD13 0.14 0.05 -0.03 -0.04 0.93 1.06 1xdlZ1 LEU 130 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.05 1xdlZ1 SER 131 H 0.06 -0.04 0.17 -0.55 8.46 8.10 1xdlZ1 SER 131 HA 0.06 0.22 0.48 -0.75 4.49 4.50 1xdlZ1 SER 131 HB2 0.04 0.06 0.13 -0.04 3.95 4.14 1xdlZ1 SER 131 HB3 0.04 -0.12 0.17 -0.04 3.93 3.97 1xdlZ1 GLU 132 H 0.04 0.04 -0.05 -0.55 8.60 8.09 1xdlZ1 GLU 132 HA 0.03 0.21 0.62 -0.75 4.29 4.40 1xdlZ1 GLU 132 HB2 0.01 -0.06 0.03 -0.04 2.09 2.04 1xdlZ1 GLU 132 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 1xdlZ1 GLU 132 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 1xdlZ1 GLU 132 HG3 0.02 -0.04 -0.09 -0.04 2.34 2.19 1xdlZ1 ARG 133 H 0.06 -0.06 -0.66 -0.55 8.46 7.25 1xdlZ1 ARG 133 HA -0.01 0.10 0.44 -0.75 4.34 4.12 1xdlZ1 ARG 133 HB2 0.06 0.23 0.06 -0.04 1.90 2.21 1xdlZ1 ARG 133 HB3 0.13 -0.01 0.10 -0.04 1.80 1.98 1xdlZ1 ARG 133 HG2 0.32 -0.06 -0.06 -0.04 1.67 1.83 1xdlZ1 ARG 133 HG3 0.05 -0.06 0.07 -0.04 1.67 1.68 1xdlZ1 ARG 133 HD2 0.07 0.30 0.16 -0.04 3.22 3.71 1xdlZ1 ARG 133 HD3 0.14 -0.02 0.04 -0.04 3.22 3.34 1xdlZ1 CYS 134 H 0.12 0.31 -0.38 -0.55 8.50 8.01 1xdlZ1 CYS 134 HA 0.37 0.04 0.46 -0.75 4.58 4.69 1xdlZ1 CYS 134 HB2 0.12 0.14 0.21 -0.04 2.97 3.39 1xdlZ1 CYS 134 HB3 0.12 0.10 -0.02 -0.04 2.97 3.13 1xdlZ1 ALA 135 H 0.07 0.49 0.01 -0.55 8.40 8.42 1xdlZ1 ALA 135 HA 0.05 0.06 0.25 -0.75 4.34 3.95 1xdlZ1 ALA 135 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1xdlZ1 GLN 136 H 0.01 0.03 -1.41 -0.55 8.47 6.54 1xdlZ1 GLN 136 HA -0.03 0.01 0.43 -0.75 4.36 4.01 1xdlZ1 GLN 136 HB2 -0.10 -0.00 0.04 -0.04 2.15 2.05 1xdlZ1 GLN 136 HB3 -0.23 0.30 0.08 -0.04 2.02 2.12 1xdlZ1 GLN 136 HG2 -0.29 -0.05 -0.02 -0.04 2.40 2.01 1xdlZ1 GLN 136 HG3 -0.29 0.02 -0.27 -0.04 2.39 1.80 1xdlZ1 GLN 136 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1xdlZ1 GLN 136 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.58 1xdlZ1 TYR 137 H -0.13 0.31 0.12 -0.55 8.29 8.04 1xdlZ1 TYR 137 HA 0.02 -0.03 0.31 -0.75 4.56 4.10 1xdlZ1 TYR 137 HB2 0.02 0.06 0.10 -0.04 3.06 3.21 1xdlZ1 TYR 137 HB3 -0.02 -0.07 -0.08 -0.04 2.98 2.77 1xdlZ1 TYR 137 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1xdlZ1 TYR 137 HE2 0.13 -0.05 -0.08 -0.04 6.85 6.81 1xdlZ1 LYS 138 H 0.14 0.39 -0.39 -0.55 8.42 8.00 1xdlZ1 LYS 138 HA 0.07 0.51 0.42 -0.75 4.32 4.56 1xdlZ1 LYS 138 HB2 0.07 0.06 -0.14 -0.04 1.87 1.82 1xdlZ1 LYS 138 HB3 0.05 -0.03 -0.08 -0.04 1.79 1.69 1xdlZ1 LYS 138 HG2 0.04 -0.09 -0.18 -0.04 1.46 1.19 1xdlZ1 LYS 138 HG3 0.03 -0.07 -0.29 -0.04 1.46 1.09 1xdlZ1 LYS 138 HD2 0.04 0.20 0.25 -0.04 1.69 2.14 1xdlZ1 LYS 138 HD3 0.05 0.26 0.10 -0.04 1.68 2.05 1xdlZ1 LYS 138 HE2 0.03 -0.10 0.04 -0.04 2.99 2.92 1xdlZ1 LYS 138 HE3 0.03 -0.12 -0.00 -0.04 2.99 2.85 1xdlZ1 LYS 139 H 0.03 0.42 -0.25 -0.55 8.42 8.07 1xdlZ1 LYS 139 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1xdlZ1 LYS 139 HB2 0.01 -0.01 0.14 -0.04 1.87 1.98 1xdlZ1 LYS 139 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 1xdlZ1 LYS 139 HG2 0.00 -0.03 0.15 -0.04 1.46 1.54 1xdlZ1 LYS 139 HG3 0.00 -0.02 0.13 -0.04 1.46 1.53 1xdlZ1 LYS 139 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1xdlZ1 LYS 139 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1xdlZ1 LYS 139 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1xdlZ1 LYS 139 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1xdlZ1 ASP 140 H 0.03 0.50 -0.54 -0.55 8.40 7.84 1xdlZ1 ASP 140 HA -0.03 0.12 0.90 -0.75 4.63 4.87 1xdlZ1 ASP 140 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 1xdlZ1 ASP 140 HB3 -0.15 -0.05 0.04 -0.04 2.70 2.50 1xdlZ1 GLY 141 H 0.00 0.41 0.02 -0.55 8.43 8.31 1xdlZ1 GLY 141 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1xdlZ1 GLY 141 HA3 -0.05 0.12 0.91 -0.51 4.01 4.47 1xdlZ1 VAL 142 H 0.02 0.44 0.18 -0.55 8.24 8.33 1xdlZ1 VAL 142 HA -0.03 0.25 0.81 -0.75 4.13 4.41 1xdlZ1 VAL 142 HB 0.04 -0.08 -0.36 -0.04 2.12 1.67 1xdlZ1 VAL 142 HG13 -0.22 -0.07 -0.22 -0.04 0.97 0.42 1xdlZ1 VAL 142 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 1xdlZ1 ASP 143 H 0.07 0.29 0.34 -0.55 8.40 8.55 1xdlZ1 ASP 143 HA 0.08 0.31 1.01 -0.75 4.63 5.28 1xdlZ1 ASP 143 HB2 0.18 -0.03 0.02 -0.04 2.71 2.84 1xdlZ1 ASP 143 HB3 0.10 0.01 0.11 -0.04 2.70 2.87 1xdlZ1 PHE 144 H 0.03 0.15 0.26 -0.55 8.34 8.23 1xdlZ1 PHE 144 HA 0.03 0.07 0.87 -0.75 4.62 4.84 1xdlZ1 PHE 144 HB2 0.02 0.34 0.10 -0.04 3.15 3.57 1xdlZ1 PHE 144 HB3 0.01 -0.01 -0.23 -0.04 3.06 2.79 1xdlZ1 PHE 144 HD2 0.01 0.08 -0.21 -0.04 7.28 7.12 1xdlZ1 PHE 144 HE2 0.00 0.02 -0.44 -0.04 7.38 6.92 1xdlZ1 PHE 144 HZ 0.00 -0.09 -0.41 -0.04 7.32 6.78 1xdlZ1 GLY 145 H 0.14 0.29 0.04 -0.55 8.43 8.36 1xdlZ1 GLY 145 HA2 -0.22 0.03 0.83 -0.51 4.01 4.14 1xdlZ1 GLY 145 HA3 0.05 0.01 0.32 -0.51 4.01 3.87 1xdlZ1 LYS 146 H -0.00 0.13 0.14 -0.55 8.42 8.13 1xdlZ1 LYS 146 HA 0.22 0.26 0.65 -0.75 4.32 4.70 1xdlZ1 LYS 146 HB2 0.12 0.15 -0.14 -0.04 1.87 1.97 1xdlZ1 LYS 146 HB3 0.01 -0.13 -0.07 -0.04 1.79 1.55 1xdlZ1 LYS 146 HG2 0.08 0.06 -0.58 -0.04 1.46 0.98 1xdlZ1 LYS 146 HG3 0.11 0.09 -0.14 -0.04 1.46 1.47 1xdlZ1 LYS 146 HD2 0.06 -0.01 -0.14 -0.04 1.69 1.56 1xdlZ1 LYS 146 HD3 0.01 -0.12 -0.03 -0.04 1.68 1.50 1xdlZ1 LYS 146 HE2 0.01 -0.07 -0.16 -0.04 2.99 2.73 1xdlZ1 LYS 146 HE3 0.05 0.11 -0.17 -0.04 2.99 2.94 1xdlZ1 TRP 147 H 0.19 0.29 0.09 -0.55 7.97 8.00 1xdlZ1 TRP 147 HA -0.26 -0.02 0.71 -0.75 4.62 4.31 1xdlZ1 TRP 147 HB2 -1.20 0.02 -0.08 -0.04 3.23 1.93 1xdlZ1 TRP 147 HB3 -1.34 0.04 0.03 -0.04 3.23 1.92 1xdlZ1 TRP 147 HD1 -0.08 -0.02 -0.90 -0.04 7.22 6.19 1xdlZ1 TRP 147 HE1 -0.04 -0.02 -0.24 -0.04 10.20 9.86 1xdlZ1 TRP 147 HE3 -0.42 0.01 -0.22 -0.04 7.59 6.92 1xdlZ1 TRP 147 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 1xdlZ1 TRP 147 HZ3 -0.05 0.05 -0.37 -0.04 7.13 6.72 1xdlZ1 TRP 147 HH2 -0.02 -0.19 0.07 -0.04 7.19 7.01 1xdlZ1 ARG 148 H -0.39 0.11 0.16 -0.55 8.46 7.79 1xdlZ1 ARG 148 HA 0.28 0.31 0.96 -0.75 4.34 5.14 1xdlZ1 ARG 148 HB2 0.05 0.05 -0.21 -0.04 1.90 1.74 1xdlZ1 ARG 148 HB3 -0.04 -0.11 0.06 -0.04 1.80 1.67 1xdlZ1 ARG 148 HG2 0.06 0.11 -0.25 -0.04 1.67 1.56 1xdlZ1 ARG 148 HG3 0.06 0.10 0.02 -0.04 1.67 1.81 1xdlZ1 ARG 148 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 1xdlZ1 ARG 148 HD3 -0.01 -0.08 -0.14 -0.04 3.22 2.95 1xdlZ1 PRO 149 HA 0.11 0.06 0.76 -0.51 4.44 4.85 1xdlZ1 PRO 149 HB2 0.15 0.02 0.05 -0.04 2.28 2.47 1xdlZ1 PRO 149 HB3 0.45 0.02 -0.01 -0.04 2.02 2.45 1xdlZ1 PRO 149 HG2 0.11 0.03 0.15 -0.04 2.03 2.27 1xdlZ1 PRO 149 HG3 0.15 0.06 -0.01 -0.04 2.03 2.18 1xdlZ1 PRO 149 HD2 0.17 0.35 0.18 -0.04 3.68 4.34 1xdlZ1 PRO 149 HD3 0.49 0.12 -0.07 -0.04 3.65 4.15 1xdlZ1 VAL 150 H 0.03 0.08 0.09 -0.55 8.24 7.88 1xdlZ1 VAL 150 HA 0.03 0.09 0.43 -0.75 4.13 3.93 1xdlZ1 VAL 150 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1xdlZ1 VAL 150 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1xdlZ1 VAL 150 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 1xdlZ1 LEU 151 H 0.01 0.30 0.17 -0.55 8.37 8.31 1xdlZ1 LEU 151 HA 0.01 0.05 0.73 -0.75 4.35 4.38 1xdlZ1 LEU 151 HB2 0.01 0.43 0.12 -0.04 1.64 2.16 1xdlZ1 LEU 151 HB3 0.00 -0.09 0.03 -0.04 1.64 1.54 1xdlZ1 LEU 151 HG 0.03 0.15 -0.50 -0.04 1.64 1.27 1xdlZ1 LEU 151 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xdlZ1 LEU 151 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1xdlZ1 ARG 152 H -0.00 0.20 0.13 -0.55 8.46 8.24 1xdlZ1 ARG 152 HA -0.01 0.05 0.77 -0.75 4.34 4.40 1xdlZ1 ARG 152 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.93 1xdlZ1 ARG 152 HB3 -0.01 0.05 -0.19 -0.04 1.80 1.61 1xdlZ1 ARG 152 HG2 -0.00 -0.06 -0.10 -0.04 1.67 1.47 1xdlZ1 ARG 152 HG3 -0.01 0.06 -0.17 -0.04 1.67 1.51 1xdlZ1 ARG 152 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1xdlZ1 ARG 152 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 1xdlZ1 ILE 153 H -0.03 0.17 0.08 -0.55 8.25 7.92 1xdlZ1 ILE 153 HA -0.03 0.26 0.72 -0.75 4.18 4.38 1xdlZ1 ILE 153 HB -0.12 0.06 0.09 -0.04 1.89 1.87 1xdlZ1 ILE 153 HG12 -0.05 -0.04 0.08 -0.04 1.49 1.44 1xdlZ1 ILE 153 HG13 -0.05 0.01 0.07 -0.04 1.21 1.20 1xdlZ1 ILE 153 HG23 -0.10 0.01 0.00 -0.04 0.93 0.80 1xdlZ1 ILE 153 HD13 -0.12 0.02 0.01 -0.04 0.88 0.75 1xdlZ1 SER 160 HA 0.00 0.03 0.24 -0.75 4.49 4.01 1xdlZ1 SER 160 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1xdlZ1 SER 160 HB3 0.01 0.06 -0.02 -0.04 3.93 3.93 1xdlZ1 LEU 161 H 0.01 0.16 0.17 -0.55 8.37 8.16 1xdlZ1 LEU 161 HA 0.01 0.19 0.72 -0.75 4.35 4.51 1xdlZ1 LEU 161 HB2 0.01 0.04 0.06 -0.04 1.64 1.70 1xdlZ1 LEU 161 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1xdlZ1 LEU 161 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 1xdlZ1 LEU 161 HD13 0.01 0.01 0.07 -0.04 0.93 0.97 1xdlZ1 LEU 161 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1xdlZ1 ALA 162 H 0.01 0.11 0.09 -0.55 8.40 8.07 1xdlZ1 ALA 162 HA 0.02 0.16 0.61 -0.75 4.34 4.38 1xdlZ1 ALA 162 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1xdlZ1 ILE 163 H 0.00 0.18 0.02 -0.55 8.25 7.90 1xdlZ1 ILE 163 HA -0.00 0.09 0.34 -0.75 4.18 3.86 1xdlZ1 ILE 163 HB -0.00 0.00 0.09 -0.04 1.89 1.94 1xdlZ1 ILE 163 HG12 -0.01 0.02 0.04 -0.04 1.49 1.51 1xdlZ1 ILE 163 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 1xdlZ1 ILE 163 HG23 -0.00 0.04 -0.11 -0.04 0.93 0.82 1xdlZ1 ILE 163 HD13 -0.02 0.03 0.01 -0.04 0.88 0.85 1xdlZ1 GLN 164 H 0.00 0.22 -0.29 -0.55 8.47 7.86 1xdlZ1 GLN 164 HA -0.00 0.02 0.23 -0.75 4.36 3.86 1xdlZ1 GLN 164 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 1xdlZ1 GLN 164 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 1xdlZ1 GLN 164 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.29 1xdlZ1 GLN 164 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 1xdlZ1 GLN 164 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1xdlZ1 GLN 164 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1xdlZ1 GLU 165 H 0.01 0.15 -0.89 -0.55 8.60 7.32 1xdlZ1 GLU 165 HA 0.01 0.04 0.49 -0.75 4.29 4.07 1xdlZ1 GLU 165 HB2 0.02 0.37 0.23 -0.04 2.09 2.67 1xdlZ1 GLU 165 HB3 0.03 -0.05 0.25 -0.04 1.99 2.18 1xdlZ1 GLU 165 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1xdlZ1 GLU 165 HG3 0.04 -0.04 -0.10 -0.04 2.34 2.20 1xdlZ1 ASN 166 H 0.02 0.65 0.17 -0.55 8.53 8.83 1xdlZ1 ASN 166 HA 0.05 -0.02 0.38 -0.75 4.76 4.42 1xdlZ1 ASN 166 HB2 0.01 0.03 0.05 -0.04 2.88 2.94 1xdlZ1 ASN 166 HB3 0.05 0.00 0.01 -0.04 2.79 2.82 1xdlZ1 ASN 166 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 1xdlZ1 ASN 166 HD22 0.10 -0.05 0.02 -0.04 7.74 7.77 1xdlZ1 ALA 167 H -0.02 0.65 -0.24 -0.55 8.40 8.24 1xdlZ1 ALA 167 HA -0.10 -0.00 0.41 -0.75 4.34 3.89 1xdlZ1 ALA 167 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.25 1xdlZ1 ASN 168 H -0.03 0.71 0.00 -0.55 8.53 8.67 1xdlZ1 ASN 168 HA -0.08 -0.02 0.36 -0.75 4.76 4.27 1xdlZ1 ASN 168 HB2 0.02 0.39 0.27 -0.04 2.88 3.52 1xdlZ1 ASN 168 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.74 1xdlZ1 ASN 168 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 1xdlZ1 ASN 168 HD22 0.03 0.11 0.10 -0.04 7.74 7.95 1xdlZ1 ALA 169 H -0.08 0.52 -0.70 -0.55 8.40 7.59 1xdlZ1 ALA 169 HA -0.14 -0.04 0.45 -0.75 4.34 3.86 1xdlZ1 ALA 169 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 1xdlZ1 LEU 170 H -0.21 0.95 0.20 -0.55 8.37 8.76 1xdlZ1 LEU 170 HA -0.37 -0.08 0.33 -0.75 4.35 3.47 1xdlZ1 LEU 170 HB2 -0.21 0.12 0.30 -0.04 1.64 1.81 1xdlZ1 LEU 170 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1xdlZ1 LEU 170 HG -0.09 0.26 0.02 -0.04 1.64 1.79 1xdlZ1 LEU 170 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1xdlZ1 LEU 170 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.74 1xdlZ1 ALA 171 H -0.31 0.51 -0.02 -0.55 8.40 8.02 1xdlZ1 ALA 171 HA -0.36 -0.06 0.24 -0.75 4.34 3.41 1xdlZ1 ALA 171 HB3 -0.68 0.01 -0.16 -0.04 1.41 0.54 1xdlZ1 ARG 172 H -0.36 0.38 -0.70 -0.55 8.46 7.24 1xdlZ1 ARG 172 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 1xdlZ1 ARG 172 HB2 -0.07 0.31 0.28 -0.04 1.90 2.39 1xdlZ1 ARG 172 HB3 -0.13 -0.09 0.18 -0.04 1.80 1.72 1xdlZ1 ARG 172 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.56 1xdlZ1 ARG 172 HG3 0.15 -0.00 0.05 -0.04 1.67 1.82 1xdlZ1 ARG 172 HD2 0.01 -0.09 0.01 -0.04 3.22 3.11 1xdlZ1 ARG 172 HD3 0.04 -0.06 -0.00 -0.04 3.22 3.16 1xdlZ1 TYR 173 H -0.29 0.62 0.15 -0.55 8.29 8.22 1xdlZ1 TYR 173 HA -0.20 -0.09 0.31 -0.75 4.56 3.83 1xdlZ1 TYR 173 HB2 -0.88 -0.09 0.04 -0.04 3.06 2.08 1xdlZ1 TYR 173 HB3 -0.82 0.23 0.21 -0.04 2.98 2.57 1xdlZ1 TYR 173 HD2 -0.23 -0.01 -0.11 -0.04 7.15 6.76 1xdlZ1 TYR 173 HE2 0.07 0.05 -0.12 -0.04 6.85 6.80 1xdlZ1 ALA 174 H -0.58 0.59 -0.23 -0.55 8.40 7.64 1xdlZ1 ALA 174 HA -0.88 -0.06 0.30 -0.75 4.34 2.94 1xdlZ1 ALA 174 HB3 -0.40 0.02 -0.04 -0.04 1.41 0.94 1xdlZ1 SER 175 H -0.19 0.65 -0.08 -0.55 8.46 8.30 1xdlZ1 SER 175 HA -0.07 -0.06 0.29 -0.75 4.49 3.90 1xdlZ1 SER 175 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1xdlZ1 SER 175 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1xdlZ1 ILE 176 H -0.07 0.50 -0.58 -0.55 8.25 7.55 1xdlZ1 ILE 176 HA 0.01 0.06 0.60 -0.75 4.18 4.09 1xdlZ1 ILE 176 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1xdlZ1 ILE 176 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.33 1xdlZ1 ILE 176 HG13 0.00 0.38 0.03 -0.04 1.21 1.57 1xdlZ1 ILE 176 HG23 0.06 -0.05 -0.11 -0.04 0.93 0.79 1xdlZ1 ILE 176 HD13 0.09 -0.07 -0.09 -0.04 0.88 0.77 1xdlZ1 CYS 177 H -0.01 0.37 0.12 -0.55 8.50 8.43 1xdlZ1 CYS 177 HA 0.07 -0.04 0.34 -0.75 4.58 4.20 1xdlZ1 CYS 177 HB2 -0.06 0.18 0.09 -0.04 2.97 3.14 1xdlZ1 CYS 177 HB3 0.05 0.04 -0.09 -0.04 2.97 2.93 1xdlZ1 GLN 178 H -0.03 0.30 -0.50 -0.55 8.47 7.68 1xdlZ1 GLN 178 HA 0.00 0.07 0.35 -0.75 4.36 4.03 1xdlZ1 GLN 178 HB2 -0.03 0.16 -0.05 -0.04 2.15 2.19 1xdlZ1 GLN 178 HB3 -0.03 -0.09 -0.00 -0.04 2.02 1.86 1xdlZ1 GLN 178 HG2 -0.05 0.18 -0.03 -0.04 2.40 2.46 1xdlZ1 GLN 178 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.27 1xdlZ1 GLN 178 HE21 0.03 0.22 -0.01 -0.04 6.97 7.18 1xdlZ1 GLN 178 HE22 -0.04 0.03 -0.00 -0.04 7.69 7.63 1xdlZ1 GLN 179 H -0.00 0.43 -0.18 -0.55 8.47 8.17 1xdlZ1 GLN 179 HA -0.01 0.02 0.55 -0.75 4.36 4.17 1xdlZ1 GLN 179 HB2 0.01 0.15 0.22 -0.04 2.15 2.49 1xdlZ1 GLN 179 HB3 0.01 -0.14 0.13 -0.04 2.02 1.98 1xdlZ1 GLN 179 HG2 -0.01 0.19 0.19 -0.04 2.40 2.72 1xdlZ1 GLN 179 HG3 0.00 -0.11 0.12 -0.04 2.39 2.36 1xdlZ1 GLN 179 HE21 -0.02 0.08 0.14 -0.04 6.97 7.13 1xdlZ1 GLN 179 HE22 -0.02 -0.02 0.08 -0.04 7.69 7.69 1xdlZ1 ASN 180 H 0.02 0.38 -0.51 -0.55 8.53 7.87 1xdlZ1 ASN 180 HA 0.03 0.11 0.84 -0.75 4.76 4.98 1xdlZ1 ASN 180 HB2 0.06 0.00 0.11 -0.04 2.88 3.01 1xdlZ1 ASN 180 HB3 0.06 -0.09 0.07 -0.04 2.79 2.79 1xdlZ1 ASN 180 HD21 0.05 -0.18 0.10 -0.04 7.03 6.95 1xdlZ1 ASN 180 HD22 0.06 0.01 -0.06 -0.04 7.74 7.71 1xdlZ1 GLY 181 H 0.01 0.18 -0.24 -0.55 8.43 7.83 1xdlZ1 GLY 181 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 1xdlZ1 GLY 181 HA3 0.02 -0.07 0.33 -0.51 4.01 3.79 1xdlZ1 LEU 182 H 0.04 0.56 -0.32 -0.55 8.37 8.10 1xdlZ1 LEU 182 HA 0.09 0.59 1.04 -0.75 4.35 5.31 1xdlZ1 LEU 182 HB2 0.08 0.14 -0.01 -0.04 1.64 1.81 1xdlZ1 LEU 182 HB3 0.09 -0.21 -0.18 -0.04 1.64 1.30 1xdlZ1 LEU 182 HG 0.07 -0.03 -0.89 -0.04 1.64 0.76 1xdlZ1 LEU 182 HD13 0.08 0.02 -0.29 -0.04 0.93 0.70 1xdlZ1 LEU 182 HD23 0.03 -0.08 -0.25 -0.04 0.89 0.55 1xdlZ1 VAL 183 H 0.16 0.65 0.48 -0.55 8.24 8.98 1xdlZ1 VAL 183 HA 0.07 0.26 0.63 -0.75 4.13 4.34 1xdlZ1 VAL 183 HB 0.13 -0.13 0.02 -0.04 2.12 2.11 1xdlZ1 VAL 183 HG13 0.01 0.02 -0.36 -0.04 0.97 0.60 1xdlZ1 VAL 183 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 1xdlZ1 PRO 184 HA 0.16 0.09 0.90 -0.51 4.44 5.08 1xdlZ1 PRO 184 HB2 -0.34 -0.06 -0.11 -0.04 2.28 1.73 1xdlZ1 PRO 184 HB3 -0.18 -0.01 -0.04 -0.04 2.02 1.74 1xdlZ1 PRO 184 HG2 -0.10 -0.04 0.18 -0.04 2.03 2.02 1xdlZ1 PRO 184 HG3 -0.16 0.03 0.06 -0.04 2.03 1.91 1xdlZ1 PRO 184 HD2 0.01 0.48 0.38 -0.04 3.68 4.50 1xdlZ1 PRO 184 HD3 -0.00 0.42 0.24 -0.04 3.65 4.26 1xdlZ1 ILE 185 H 0.24 0.44 0.10 -0.55 8.25 8.48 1xdlZ1 ILE 185 HA 0.05 0.17 0.59 -0.75 4.18 4.23 1xdlZ1 ILE 185 HB 0.08 0.03 -0.17 -0.04 1.89 1.78 1xdlZ1 ILE 185 HG12 0.12 -0.08 -0.52 -0.04 1.49 0.96 1xdlZ1 ILE 185 HG13 0.05 0.01 -0.44 -0.04 1.21 0.79 1xdlZ1 ILE 185 HG23 0.34 -0.02 0.07 -0.04 0.93 1.28 1xdlZ1 ILE 185 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 1xdlZ1 VAL 186 H 0.00 0.60 0.21 -0.55 8.24 8.51 1xdlZ1 VAL 186 HA 0.11 0.07 0.67 -0.75 4.13 4.23 1xdlZ1 VAL 186 HB -0.11 0.07 0.21 -0.04 2.12 2.25 1xdlZ1 VAL 186 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 1xdlZ1 VAL 186 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.72 1xdlZ1 GLU 187 H 0.12 0.26 0.11 -0.55 8.60 8.55 1xdlZ1 GLU 187 HA 0.02 0.30 0.82 -0.75 4.29 4.69 1xdlZ1 GLU 187 HB2 0.08 0.01 -0.12 -0.04 2.09 2.02 1xdlZ1 GLU 187 HB3 0.10 -0.05 0.21 -0.04 1.99 2.21 1xdlZ1 GLU 187 HG2 0.05 -0.13 -0.02 -0.04 2.34 2.20 1xdlZ1 GLU 187 HG3 0.05 0.32 0.05 -0.04 2.34 2.71 1xdlZ1 PRO 188 HA 0.03 0.18 0.56 -0.51 4.44 4.69 1xdlZ1 PRO 188 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1xdlZ1 PRO 188 HB3 -0.04 -0.01 0.00 -0.04 2.02 1.93 1xdlZ1 PRO 188 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.98 1xdlZ1 PRO 188 HG3 -0.06 0.04 -0.03 -0.04 2.03 1.94 1xdlZ1 PRO 188 HD2 -0.02 0.20 -0.15 -0.04 3.68 3.67 1xdlZ1 PRO 188 HD3 -0.05 0.03 -0.41 -0.04 3.65 3.18 1xdlZ1 GLU 189 H 0.04 0.43 -0.01 -0.55 8.60 8.52 1xdlZ1 GLU 189 HA 0.02 0.03 0.42 -0.75 4.29 4.01 1xdlZ1 GLU 189 HB2 0.03 0.08 -0.00 -0.04 2.09 2.16 1xdlZ1 GLU 189 HB3 0.03 -0.08 0.00 -0.04 1.99 1.90 1xdlZ1 GLU 189 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1xdlZ1 GLU 189 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xdlZ1 VAL 190 H 0.02 0.15 0.07 -0.55 8.24 7.93 1xdlZ1 VAL 190 HA 0.00 0.46 0.68 -0.75 4.13 4.52 1xdlZ1 VAL 190 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 1xdlZ1 VAL 190 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 1xdlZ1 VAL 190 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65 1xdlZ1 ASP 197 HA 0.18 0.08 0.19 -0.75 4.63 4.33 1xdlZ1 ASP 197 HB2 0.33 -0.10 0.07 -0.04 2.71 2.96 1xdlZ1 ASP 197 HB3 0.16 0.09 0.06 -0.04 2.70 2.97 1xdlZ1 LEU 198 H 0.14 0.20 0.05 -0.55 8.37 8.22 1xdlZ1 LEU 198 HA -0.12 -0.01 0.27 -0.75 4.35 3.73 1xdlZ1 LEU 198 HB2 -1.33 0.05 0.12 -0.04 1.64 0.43 1xdlZ1 LEU 198 HB3 -0.33 -0.04 0.06 -0.04 1.64 1.28 1xdlZ1 LEU 198 HG -0.24 0.02 -0.16 -0.04 1.64 1.21 1xdlZ1 LEU 198 HD13 -0.48 -0.01 0.08 -0.04 0.93 0.48 1xdlZ1 LEU 198 HD23 -0.54 0.01 -0.19 -0.04 0.89 0.14 1xdlZ1 GLU 199 H 0.04 0.14 -0.07 -0.55 8.60 8.16 1xdlZ1 GLU 199 HA 0.04 0.07 0.29 -0.75 4.29 3.94 1xdlZ1 GLU 199 HB2 0.07 0.06 -0.02 -0.04 2.09 2.15 1xdlZ1 GLU 199 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 1xdlZ1 GLU 199 HG2 0.13 -0.06 -0.10 -0.04 2.34 2.27 1xdlZ1 GLU 199 HG3 0.09 0.06 -0.05 -0.04 2.34 2.40 1xdlZ1 HIS 200 H 0.19 0.19 -0.57 -0.55 8.41 7.68 1xdlZ1 HIS 200 HA 0.13 0.04 0.53 -0.75 4.63 4.57 1xdlZ1 HIS 200 HB2 0.07 -0.06 0.05 -0.04 3.26 3.28 1xdlZ1 HIS 200 HB3 0.06 0.30 0.12 -0.04 3.20 3.64 1xdlZ1 HIS 200 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 1xdlZ1 HIS 200 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.66 1xdlZ1 CYS 201 H 0.08 0.61 0.07 -0.55 8.50 8.72 1xdlZ1 CYS 201 HA 0.01 -0.02 0.34 -0.75 4.58 4.16 1xdlZ1 CYS 201 HB2 -0.02 0.03 -0.47 -0.04 2.97 2.48 1xdlZ1 CYS 201 HB3 -0.00 0.08 -0.01 -0.04 2.97 3.01 1xdlZ1 GLN 202 H 0.08 0.60 -0.27 -0.55 8.47 8.33 1xdlZ1 GLN 202 HA 0.07 0.02 0.27 -0.75 4.36 3.96 1xdlZ1 GLN 202 HB2 0.05 -0.03 -0.06 -0.04 2.15 2.06 1xdlZ1 GLN 202 HB3 0.09 0.11 0.05 -0.04 2.02 2.22 1xdlZ1 GLN 202 HG2 0.08 -0.01 -0.16 -0.04 2.40 2.27 1xdlZ1 GLN 202 HG3 0.06 0.07 -0.08 -0.04 2.39 2.40 1xdlZ1 GLN 202 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1xdlZ1 GLN 202 HE22 0.02 -0.08 -0.09 -0.04 7.69 7.50 1xdlZ1 TYR 203 H 0.23 0.38 -0.15 -0.55 8.29 8.20 1xdlZ1 TYR 203 HA 0.03 0.03 0.33 -0.75 4.56 4.20 1xdlZ1 TYR 203 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 1xdlZ1 TYR 203 HB3 0.07 0.14 0.18 -0.04 2.98 3.32 1xdlZ1 TYR 203 HD2 -0.04 -0.01 0.07 -0.04 7.15 7.12 1xdlZ1 TYR 203 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1xdlZ1 VAL 204 H 0.11 0.40 -0.30 -0.55 8.24 7.91 1xdlZ1 VAL 204 HA -0.17 -0.02 0.39 -0.75 4.13 3.57 1xdlZ1 VAL 204 HB 0.01 0.12 0.19 -0.04 2.12 2.39 1xdlZ1 VAL 204 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 1xdlZ1 VAL 204 HG23 0.04 0.07 0.07 -0.04 0.95 1.10 1xdlZ1 THR 205 H 0.04 0.82 0.09 -0.55 8.28 8.67 1xdlZ1 THR 205 HA 0.02 -0.06 0.32 -0.75 4.39 3.91 1xdlZ1 THR 205 HB 0.05 0.09 0.12 -0.04 4.32 4.53 1xdlZ1 THR 205 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 1xdlZ1 GLU 206 H 0.08 0.80 -0.27 -0.55 8.60 8.67 1xdlZ1 GLU 206 HA 0.05 0.04 0.39 -0.75 4.29 4.01 1xdlZ1 GLU 206 HB2 0.14 0.09 0.12 -0.04 2.09 2.40 1xdlZ1 GLU 206 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.98 1xdlZ1 GLU 206 HG2 0.06 -0.00 0.01 -0.04 2.34 2.37 1xdlZ1 GLU 206 HG3 0.08 0.18 -0.02 -0.04 2.34 2.55 1xdlZ1 LYS 207 H 0.08 0.60 0.03 -0.55 8.42 8.57 1xdlZ1 LYS 207 HA 0.06 0.01 0.39 -0.75 4.32 4.03 1xdlZ1 LYS 207 HB2 0.06 0.05 0.17 -0.04 1.87 2.10 1xdlZ1 LYS 207 HB3 -0.05 0.06 0.24 -0.04 1.79 2.00 1xdlZ1 LYS 207 HG2 -0.00 -0.05 -0.21 -0.04 1.46 1.16 1xdlZ1 LYS 207 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1xdlZ1 LYS 207 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1xdlZ1 LYS 207 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 1xdlZ1 LYS 207 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xdlZ1 LYS 207 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1xdlZ1 VAL 208 H -0.00 0.71 0.00 -0.55 8.24 8.40 1xdlZ1 VAL 208 HA -0.01 -0.08 0.34 -0.75 4.13 3.63 1xdlZ1 VAL 208 HB 0.00 0.10 0.07 -0.04 2.12 2.26 1xdlZ1 VAL 208 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.81 1xdlZ1 VAL 208 HG23 -0.01 0.19 -0.08 -0.04 0.95 1.00 1xdlZ1 LEU 209 H 0.02 0.62 -0.14 -0.55 8.37 8.32 1xdlZ1 LEU 209 HA 0.04 -0.06 0.39 -0.75 4.35 3.96 1xdlZ1 LEU 209 HB2 0.04 0.34 0.25 -0.04 1.64 2.23 1xdlZ1 LEU 209 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.60 1xdlZ1 LEU 209 HG 0.02 -0.06 0.05 -0.04 1.64 1.62 1xdlZ1 LEU 209 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1xdlZ1 LEU 209 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 1xdlZ1 ALA 210 H 0.05 0.84 -0.08 -0.55 8.40 8.66 1xdlZ1 ALA 210 HA 0.07 0.03 0.37 -0.75 4.34 4.06 1xdlZ1 ALA 210 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1xdlZ1 ALA 211 H 0.02 0.52 -0.39 -0.55 8.40 8.00 1xdlZ1 ALA 211 HA 0.01 0.02 0.56 -0.75 4.34 4.18 1xdlZ1 ALA 211 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1xdlZ1 VAL 212 H -0.03 0.74 0.14 -0.55 8.24 8.54 1xdlZ1 VAL 212 HA -0.13 -0.10 0.35 -0.75 4.13 3.50 1xdlZ1 VAL 212 HB -0.14 0.17 0.21 -0.04 2.12 2.32 1xdlZ1 VAL 212 HG13 -0.36 -0.02 -0.12 -0.04 0.97 0.42 1xdlZ1 VAL 212 HG23 -0.06 0.15 -0.01 -0.04 0.95 0.98 1xdlZ1 TYR 213 H 0.05 0.77 -0.06 -0.55 8.29 8.50 1xdlZ1 TYR 213 HA -0.06 -0.00 0.51 -0.75 4.56 4.25 1xdlZ1 TYR 213 HB2 -0.04 0.15 0.04 -0.04 3.06 3.16 1xdlZ1 TYR 213 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.92 1xdlZ1 TYR 213 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.03 1xdlZ1 TYR 213 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.61 1xdlZ1 LYS 214 H 0.04 0.34 -0.43 -0.55 8.42 7.82 1xdlZ1 LYS 214 HA 0.05 0.02 0.44 -0.75 4.32 4.07 1xdlZ1 LYS 214 HB2 0.03 0.13 0.21 -0.04 1.87 2.21 1xdlZ1 LYS 214 HB3 0.02 0.13 0.31 -0.04 1.79 2.20 1xdlZ1 LYS 214 HG2 0.02 -0.06 0.00 -0.04 1.46 1.39 1xdlZ1 LYS 214 HG3 0.03 -0.05 -0.26 -0.04 1.46 1.14 1xdlZ1 LYS 214 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 1xdlZ1 LYS 214 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1xdlZ1 LYS 214 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xdlZ1 LYS 214 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xdlZ1 ALA 215 H -0.02 0.89 0.03 -0.55 8.40 8.75 1xdlZ1 ALA 215 HA 0.05 -0.04 0.32 -0.75 4.34 3.92 1xdlZ1 ALA 215 HB3 -0.10 0.05 -0.08 -0.04 1.41 1.23 1xdlZ1 LEU 216 H -0.12 0.52 -0.26 -0.55 8.37 7.96 1xdlZ1 LEU 216 HA -0.15 -0.03 0.38 -0.75 4.35 3.80 1xdlZ1 LEU 216 HB2 -0.12 0.14 0.13 -0.04 1.64 1.75 1xdlZ1 LEU 216 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.41 1xdlZ1 LEU 216 HG -0.27 -0.11 0.02 -0.04 1.64 1.24 1xdlZ1 LEU 216 HD13 -0.50 0.14 -0.08 -0.04 0.93 0.45 1xdlZ1 LEU 216 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.59 1xdlZ1 ASN 217 H 0.03 0.57 -0.19 -0.55 8.53 8.39 1xdlZ1 ASN 217 HA 0.07 -0.02 0.40 -0.75 4.76 4.46 1xdlZ1 ASN 217 HB2 0.06 0.00 0.15 -0.04 2.88 3.05 1xdlZ1 ASN 217 HB3 0.04 0.13 0.16 -0.04 2.79 3.08 1xdlZ1 ASN 217 HD21 -0.00 -0.06 -0.00 -0.04 7.03 6.92 1xdlZ1 ASN 217 HD22 0.02 0.04 -0.19 -0.04 7.74 7.57 1xdlZ1 ASP 218 H 0.10 0.43 -0.46 -0.55 8.40 7.92 1xdlZ1 ASP 218 HA 0.02 0.08 0.68 -0.75 4.63 4.66 1xdlZ1 ASP 218 HB2 0.21 0.17 0.19 -0.04 2.71 3.23 1xdlZ1 ASP 218 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1xdlZ1 HIS 219 H 0.39 0.39 0.07 -0.55 8.41 8.71 1xdlZ1 HIS 219 HA 0.01 0.03 0.40 -0.75 4.63 4.32 1xdlZ1 HIS 219 HB2 -0.03 0.03 0.02 -0.04 3.26 3.23 1xdlZ1 HIS 219 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.23 1xdlZ1 HIS 219 HD2 -0.03 0.30 0.18 -0.04 6.97 7.38 1xdlZ1 HIS 219 HE1 -0.05 0.03 0.03 -0.04 7.75 7.71 1xdlZ1 HIS 220 H 0.15 0.07 -1.38 -0.55 8.41 6.70 1xdlZ1 HIS 220 HA 0.04 0.06 0.23 -0.75 4.63 4.20 1xdlZ1 HIS 220 HB2 0.02 0.02 -0.09 -0.04 3.26 3.17 1xdlZ1 HIS 220 HB3 0.03 0.08 0.13 -0.04 3.20 3.39 1xdlZ1 HIS 220 HD2 0.05 0.12 -0.05 -0.04 6.97 7.04 1xdlZ1 HIS 220 HE1 0.02 -0.06 0.03 -0.04 7.75 7.69 1xdlZ1 VAL 221 H 0.10 0.42 -0.09 -0.55 8.24 8.13 1xdlZ1 VAL 221 HA 0.01 0.11 0.35 -0.75 4.13 3.85 1xdlZ1 VAL 221 HB 0.01 -0.07 -0.14 -0.04 2.12 1.88 1xdlZ1 VAL 221 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1xdlZ1 VAL 221 HG23 -0.07 0.07 0.03 -0.04 0.95 0.94 1xdlZ1 TYR 222 H 0.09 0.21 -0.06 -0.55 8.29 7.98 1xdlZ1 TYR 222 HA -0.00 0.19 0.78 -0.75 4.56 4.77 1xdlZ1 TYR 222 HB2 -0.06 0.09 -0.01 -0.04 3.06 3.03 1xdlZ1 TYR 222 HB3 -0.04 0.07 0.14 -0.04 2.98 3.10 1xdlZ1 TYR 222 HD2 -0.01 0.09 0.02 -0.04 7.15 7.21 1xdlZ1 TYR 222 HE2 0.00 0.06 -0.10 -0.04 6.85 6.77 1xdlZ1 LEU 223 H -0.05 0.30 -0.23 -0.55 8.37 7.84 1xdlZ1 LEU 223 HA -0.04 0.05 0.14 -0.75 4.35 3.75 1xdlZ1 LEU 223 HB2 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1xdlZ1 LEU 223 HB3 -0.05 0.02 -0.27 -0.04 1.64 1.30 1xdlZ1 LEU 223 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 1xdlZ1 LEU 223 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1xdlZ1 LEU 223 HD23 0.22 0.01 -0.07 -0.04 0.89 1.01 1xdlZ1 GLU 224 H -0.68 -0.01 -0.40 -0.55 8.60 6.96 1xdlZ1 GLU 224 HA -0.20 0.43 0.41 -0.75 4.29 4.17 1xdlZ1 GLU 224 HB2 -1.40 -0.10 -0.01 -0.04 2.09 0.53 1xdlZ1 GLU 224 HB3 -0.22 0.01 0.03 -0.04 1.99 1.77 1xdlZ1 GLU 224 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.19 1xdlZ1 GLU 224 HG3 -0.15 0.24 0.07 -0.04 2.34 2.46 1xdlZ1 GLY 225 H -0.46 0.52 -0.33 -0.55 8.43 7.61 1xdlZ1 GLY 225 HA2 0.08 0.17 0.54 -0.51 4.01 4.29 1xdlZ1 GLY 225 HA3 0.31 -0.12 0.25 -0.51 4.01 3.94 1xdlZ1 THR 226 H -0.06 0.37 -0.47 -0.55 8.28 7.58 1xdlZ1 THR 226 HA -0.01 0.17 0.80 -0.75 4.39 4.59 1xdlZ1 THR 226 HB -0.03 0.36 0.08 -0.04 4.32 4.69 1xdlZ1 THR 226 HG23 0.00 -0.02 0.06 -0.04 1.22 1.23 1xdlZ1 LEU 227 H -0.02 0.41 0.30 -0.55 8.37 8.51 1xdlZ1 LEU 227 HA -0.04 0.17 0.43 -0.75 4.35 4.15 1xdlZ1 LEU 227 HB2 -0.03 -0.06 -0.33 -0.04 1.64 1.18 1xdlZ1 LEU 227 HB3 -0.05 -0.08 -0.12 -0.04 1.64 1.35 1xdlZ1 LEU 227 HG -0.07 0.25 -0.14 -0.04 1.64 1.64 1xdlZ1 LEU 227 HD13 -0.18 0.00 -0.17 -0.04 0.93 0.54 1xdlZ1 LEU 227 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1xdlZ1 LEU 228 H -0.08 0.35 0.12 -0.55 8.37 8.22 1xdlZ1 LEU 228 HA -0.03 0.14 1.02 -0.75 4.35 4.72 1xdlZ1 LEU 228 HB2 0.08 -0.01 -0.06 -0.04 1.64 1.61 1xdlZ1 LEU 228 HB3 -0.15 0.13 0.13 -0.04 1.64 1.71 1xdlZ1 LEU 228 HG -0.20 -0.01 -0.28 -0.04 1.64 1.11 1xdlZ1 LEU 228 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1xdlZ1 LEU 228 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.69 1xdlZ1 LYS 229 H -0.02 0.71 0.00 -0.55 8.42 8.56 1xdlZ1 LYS 229 HA -0.08 0.51 0.80 -0.75 4.32 4.79 1xdlZ1 LYS 229 HB2 0.03 -0.05 -0.21 -0.04 1.87 1.59 1xdlZ1 LYS 229 HB3 0.04 -0.09 -0.08 -0.04 1.79 1.61 1xdlZ1 LYS 229 HG2 0.06 -0.14 -0.06 -0.04 1.46 1.28 1xdlZ1 LYS 229 HG3 0.06 0.26 -0.12 -0.04 1.46 1.62 1xdlZ1 LYS 229 HD2 0.08 0.03 -0.14 -0.04 1.69 1.62 1xdlZ1 LYS 229 HD3 0.08 -0.06 -0.12 -0.04 1.68 1.54 1xdlZ1 LYS 229 HE2 0.10 -0.14 -0.04 -0.04 2.99 2.87 1xdlZ1 LYS 229 HE3 0.13 0.22 -0.01 -0.04 2.99 3.29 1xdlZ1 PRO 230 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1xdlZ1 PRO 230 HB2 -0.07 0.06 -0.04 -0.04 2.28 2.19 1xdlZ1 PRO 230 HB3 -0.10 0.02 -0.04 -0.04 2.02 1.86 1xdlZ1 PRO 230 HG2 -0.51 0.00 -0.29 -0.04 2.03 1.19 1xdlZ1 PRO 230 HG3 -0.41 0.08 -0.14 -0.04 2.03 1.52 1xdlZ1 PRO 230 HD2 -0.38 0.21 -0.29 -0.04 3.68 3.17 1xdlZ1 PRO 230 HD3 -0.23 0.03 -0.64 -0.04 3.65 2.78 1xdlZ1 ASN 231 H 0.03 0.12 0.07 -0.55 8.53 8.21 1xdlZ1 ASN 231 HA 0.12 0.09 0.55 -0.75 4.76 4.77 1xdlZ1 ASN 231 HB2 0.06 0.07 -0.02 -0.04 2.88 2.94 1xdlZ1 ASN 231 HB3 0.04 -0.10 0.06 -0.04 2.79 2.76 1xdlZ1 ASN 231 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 1xdlZ1 ASN 231 HD22 0.03 0.03 0.10 -0.04 7.74 7.85 1xdlZ1 MET 232 H 0.17 0.16 0.08 -0.55 8.47 8.34 1xdlZ1 MET 232 HA 0.27 0.14 0.48 -0.75 4.52 4.65 1xdlZ1 MET 232 HB2 0.03 -0.09 0.09 -0.04 2.15 2.14 1xdlZ1 MET 232 HB3 -0.03 0.10 -0.07 -0.04 2.03 1.98 1xdlZ1 MET 232 HG2 -0.28 0.11 -0.04 -0.04 2.63 2.37 1xdlZ1 MET 232 HG3 0.17 0.04 0.05 -0.04 2.56 2.78 1xdlZ1 MET 232 HE3 -0.42 0.05 -0.25 -0.04 2.10 1.45 1xdlZ1 VAL 233 H 0.11 0.22 0.13 -0.55 8.24 8.16 1xdlZ1 VAL 233 HA 0.03 -0.08 0.23 -0.75 4.13 3.55 1xdlZ1 VAL 233 HB 0.03 0.03 0.02 -0.04 2.12 2.15 1xdlZ1 VAL 233 HG13 -0.00 -0.05 -0.32 -0.04 0.97 0.56 1xdlZ1 VAL 233 HG23 0.06 0.04 -0.00 -0.04 0.95 1.02 1xdlZ1 THR 234 H -0.00 0.06 0.07 -0.55 8.28 7.86 1xdlZ1 THR 234 HA -0.09 0.15 0.57 -0.75 4.39 4.26 1xdlZ1 THR 234 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1xdlZ1 THR 234 HG23 -0.01 0.10 -0.29 -0.04 1.22 0.97 1xdlZ1 TYR 243 HA 0.01 -0.10 0.30 -0.75 4.56 4.02 1xdlZ1 TYR 243 HB2 0.00 0.03 0.79 -0.04 3.06 3.84 1xdlZ1 TYR 243 HB3 0.01 -0.00 0.35 -0.04 2.98 3.30 1xdlZ1 TYR 243 HD2 0.01 0.05 -1.04 -0.04 7.15 6.12 1xdlZ1 TYR 243 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1xdlZ1 THR 244 H 0.11 0.09 0.16 -0.55 8.28 8.10 1xdlZ1 THR 244 HA 0.05 0.19 0.44 -0.75 4.39 4.31 1xdlZ1 THR 244 HB 0.04 0.11 0.17 -0.04 4.32 4.59 1xdlZ1 THR 244 HG23 0.06 -0.08 0.13 -0.04 1.22 1.29 1xdlZ1 PRO 245 HA -0.01 0.08 0.34 -0.51 4.44 4.34 1xdlZ1 PRO 245 HB2 0.00 0.10 -0.07 -0.04 2.28 2.26 1xdlZ1 PRO 245 HB3 -0.02 0.04 -0.13 -0.04 2.02 1.87 1xdlZ1 PRO 245 HG2 0.00 0.04 0.04 -0.04 2.03 2.08 1xdlZ1 PRO 245 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1xdlZ1 PRO 245 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 1xdlZ1 PRO 245 HD3 0.02 0.15 0.24 -0.04 3.65 4.03 1xdlZ1 GLU 246 H 0.02 -0.04 -0.75 -0.55 8.60 7.28 1xdlZ1 GLU 246 HA 0.01 0.22 0.45 -0.75 4.29 4.21 1xdlZ1 GLU 246 HB2 0.02 -0.12 0.05 -0.04 2.09 2.00 1xdlZ1 GLU 246 HB3 0.02 0.06 -0.03 -0.04 1.99 1.99 1xdlZ1 GLU 246 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1xdlZ1 GLU 246 HG3 0.01 0.12 -0.00 -0.04 2.34 2.43 1xdlZ1 GLN 247 H 0.03 0.23 -0.03 -0.55 8.47 8.16 1xdlZ1 GLN 247 HA 0.01 0.09 0.52 -0.75 4.36 4.23 1xdlZ1 GLN 247 HB2 0.06 0.02 0.09 -0.04 2.15 2.28 1xdlZ1 GLN 247 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 1xdlZ1 GLN 247 HG2 0.07 0.05 0.04 -0.04 2.40 2.52 1xdlZ1 GLN 247 HG3 0.07 -0.08 0.12 -0.04 2.39 2.46 1xdlZ1 GLN 247 HE21 0.12 0.03 0.06 -0.04 6.97 7.14 1xdlZ1 GLN 247 HE22 0.09 0.03 0.04 -0.04 7.69 7.81 1xdlZ1 VAL 248 H 0.00 0.58 -0.06 -0.55 8.24 8.21 1xdlZ1 VAL 248 HA -0.11 0.01 0.28 -0.75 4.13 3.56 1xdlZ1 VAL 248 HB -0.02 -0.05 -0.08 -0.04 2.12 1.93 1xdlZ1 VAL 248 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.78 1xdlZ1 VAL 248 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 1xdlZ1 ALA 249 H -0.02 0.12 -1.03 -0.55 8.40 6.92 1xdlZ1 ALA 249 HA -0.05 0.05 0.51 -0.75 4.34 4.10 1xdlZ1 ALA 249 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1xdlZ1 MET 250 H -0.00 0.34 -0.07 -0.55 8.47 8.19 1xdlZ1 MET 250 HA 0.02 0.05 0.36 -0.75 4.52 4.19 1xdlZ1 MET 250 HB2 0.01 0.14 0.23 -0.04 2.15 2.49 1xdlZ1 MET 250 HB3 0.00 -0.11 0.34 -0.04 2.03 2.22 1xdlZ1 MET 250 HG2 0.02 -0.05 0.01 -0.04 2.63 2.56 1xdlZ1 MET 250 HG3 0.02 -0.05 -0.15 -0.04 2.56 2.34 1xdlZ1 MET 250 HE3 0.00 0.01 -0.01 -0.04 2.10 2.05 1xdlZ1 ALA 251 H -0.01 0.26 -0.00 -0.55 8.40 8.10 1xdlZ1 ALA 251 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 1xdlZ1 ALA 251 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1xdlZ1 THR 252 H 0.02 0.30 -0.55 -0.55 8.28 7.50 1xdlZ1 THR 252 HA 0.09 -0.15 0.37 -0.75 4.39 3.94 1xdlZ1 THR 252 HB 0.05 0.27 0.22 -0.04 4.32 4.82 1xdlZ1 THR 252 HG23 0.25 -0.03 -0.07 -0.04 1.22 1.32 1xdlZ1 VAL 253 H 0.10 0.74 0.10 -0.55 8.24 8.63 1xdlZ1 VAL 253 HA 0.28 0.01 0.50 -0.75 4.13 4.16 1xdlZ1 VAL 253 HB 0.07 -0.07 0.09 -0.04 2.12 2.17 1xdlZ1 VAL 253 HG13 0.22 0.02 -0.03 -0.04 0.97 1.13 1xdlZ1 VAL 253 HG23 0.10 0.17 0.13 -0.04 0.95 1.30 1xdlZ1 THR 254 H 0.12 0.49 -0.05 -0.55 8.28 8.29 1xdlZ1 THR 254 HA 0.42 0.02 0.22 -0.75 4.39 4.30 1xdlZ1 THR 254 HB 0.14 -0.02 -0.08 -0.04 4.32 4.31 1xdlZ1 THR 254 HG23 0.18 -0.02 -0.03 -0.04 1.22 1.31 1xdlZ1 ALA 255 H 0.14 0.49 -0.36 -0.55 8.40 8.12 1xdlZ1 ALA 255 HA 0.07 -0.05 0.33 -0.75 4.34 3.94 1xdlZ1 ALA 255 HB3 0.07 0.02 0.06 -0.04 1.41 1.53 1xdlZ1 LEU 256 H 0.11 0.54 0.08 -0.55 8.37 8.55 1xdlZ1 LEU 256 HA -0.12 -0.10 0.44 -0.75 4.35 3.82 1xdlZ1 LEU 256 HB2 0.09 0.12 0.21 -0.04 1.64 2.02 1xdlZ1 LEU 256 HB3 -0.68 0.00 0.02 -0.04 1.64 0.94 1xdlZ1 LEU 256 HG 0.04 0.18 0.13 -0.04 1.64 1.94 1xdlZ1 LEU 256 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1xdlZ1 LEU 256 HD23 -0.23 -0.04 -0.02 -0.04 0.89 0.56 1xdlZ1 HIS 257 H 0.49 0.79 -0.04 -0.55 8.41 9.11 1xdlZ1 HIS 257 HA 0.68 0.09 0.34 -0.75 4.63 4.98 1xdlZ1 HIS 257 HB2 0.17 -0.01 0.04 -0.04 3.26 3.41 1xdlZ1 HIS 257 HB3 0.34 0.07 0.03 -0.04 3.20 3.60 1xdlZ1 HIS 257 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.86 1xdlZ1 HIS 257 HE1 0.05 -0.15 -0.02 -0.04 7.75 7.59 1xdlZ1 ARG 258 H -0.02 0.31 -0.82 -0.55 8.46 7.37 1xdlZ1 ARG 258 HA -0.31 0.04 0.72 -0.75 4.34 4.04 1xdlZ1 ARG 258 HB2 -0.06 0.25 0.24 -0.04 1.90 2.29 1xdlZ1 ARG 258 HB3 -0.07 -0.16 0.02 -0.04 1.80 1.55 1xdlZ1 ARG 258 HG2 -0.17 -0.10 0.03 -0.04 1.67 1.39 1xdlZ1 ARG 258 HG3 -0.37 0.09 -0.03 -0.04 1.67 1.32 1xdlZ1 ARG 258 HD2 0.02 0.00 -0.20 -0.04 3.22 3.00 1xdlZ1 ARG 258 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 1xdlZ1 THR 259 H -0.03 0.35 -0.06 -0.55 8.28 7.98 1xdlZ1 THR 259 HA -0.03 0.13 0.96 -0.75 4.39 4.69 1xdlZ1 THR 259 HB 0.01 -0.11 -0.10 -0.04 4.32 4.07 1xdlZ1 THR 259 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1xdlZ1 VAL 260 H -0.20 0.52 0.29 -0.55 8.24 8.30 1xdlZ1 VAL 260 HA -0.79 0.02 0.54 -0.75 4.13 3.14 1xdlZ1 VAL 260 HB -0.93 0.05 0.06 -0.04 2.12 1.27 1xdlZ1 VAL 260 HG13 -0.91 0.02 -0.14 -0.04 0.97 -0.09 1xdlZ1 VAL 260 HG23 -0.44 -0.03 0.05 -0.04 0.95 0.49 1xdlZ1 PRO 261 HA 0.04 0.09 0.28 -0.51 4.44 4.35 1xdlZ1 PRO 261 HB2 -0.07 -0.13 0.00 -0.04 2.28 2.04 1xdlZ1 PRO 261 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1xdlZ1 PRO 261 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.98 1xdlZ1 PRO 261 HG3 -0.06 0.11 0.07 -0.04 2.03 2.10 1xdlZ1 PRO 261 HD2 -0.80 0.01 0.18 -0.04 3.68 3.02 1xdlZ1 PRO 261 HD3 -0.44 0.45 0.41 -0.04 3.65 4.03 1xdlZ1 ALA 262 H 0.08 0.10 0.09 -0.55 8.40 8.12 1xdlZ1 ALA 262 HA 0.26 0.28 0.47 -0.75 4.34 4.59 1xdlZ1 ALA 262 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1xdlZ1 ALA 263 H 0.04 -0.06 -0.53 -0.55 8.40 7.31 1xdlZ1 ALA 263 HA -0.00 0.17 0.54 -0.75 4.34 4.30 1xdlZ1 ALA 263 HB3 -0.04 -0.04 -0.07 -0.04 1.41 1.22 1xdlZ1 VAL 264 H 0.04 0.14 -0.40 -0.55 8.24 7.47 1xdlZ1 VAL 264 HA -0.03 0.22 0.38 -0.75 4.13 3.95 1xdlZ1 VAL 264 HB -0.15 0.14 -0.05 -0.04 2.12 2.02 1xdlZ1 VAL 264 HG13 -0.10 -0.03 -0.23 -0.04 0.97 0.56 1xdlZ1 VAL 264 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 1xdlZ1 PRO 265 HA 0.06 0.09 0.42 -0.51 4.44 4.50 1xdlZ1 PRO 265 HB2 -0.00 -0.04 -0.02 -0.04 2.28 2.18 1xdlZ1 PRO 265 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 1xdlZ1 PRO 265 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 1xdlZ1 PRO 265 HG3 -0.02 0.11 0.12 -0.04 2.03 2.19 1xdlZ1 PRO 265 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1xdlZ1 PRO 265 HD3 -0.04 0.26 0.36 -0.04 3.65 4.19 1xdlZ1 GLY 266 H 0.00 0.13 -0.27 -0.55 8.43 7.75 1xdlZ1 GLY 266 HA2 0.08 0.28 0.66 -0.51 4.01 4.52 1xdlZ1 GLY 266 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.69 1xdlZ1 ILE 267 H 0.00 0.65 0.13 -0.55 8.25 8.48 1xdlZ1 ILE 267 HA -0.22 0.16 0.87 -0.75 4.18 4.24 1xdlZ1 ILE 267 HB -0.09 0.12 0.03 -0.04 1.89 1.90 1xdlZ1 ILE 267 HG12 -0.43 -0.05 -0.07 -0.04 1.49 0.89 1xdlZ1 ILE 267 HG13 -0.31 0.01 -0.76 -0.04 1.21 0.10 1xdlZ1 ILE 267 HG23 -0.75 -0.03 -0.08 -0.04 0.93 0.04 1xdlZ1 ILE 267 HD13 -1.27 0.00 -0.16 -0.04 0.88 -0.58 1xdlZ1 CYS 268 H -0.13 0.16 -0.07 -0.55 8.50 7.92 1xdlZ1 CYS 268 HA -0.01 -0.04 0.13 -0.75 4.58 3.90 1xdlZ1 CYS 268 HB2 -0.06 -0.05 -0.10 -0.04 2.97 2.71 1xdlZ1 CYS 268 HB3 -0.14 0.01 -0.47 -0.04 2.97 2.33 1xdlZ1 PHE 269 H 0.41 0.53 0.01 -0.55 8.34 8.74 1xdlZ1 PHE 269 HA 0.09 0.22 0.33 -0.75 4.62 4.50 1xdlZ1 PHE 269 HB2 0.24 -0.03 0.06 -0.04 3.15 3.38 1xdlZ1 PHE 269 HB3 0.16 -0.02 0.02 -0.04 3.06 3.18 1xdlZ1 PHE 269 HD2 0.07 0.13 -0.05 -0.04 7.28 7.39 1xdlZ1 PHE 269 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.33 1xdlZ1 PHE 269 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 1xdlZ1 LEU 270 H 0.24 0.37 0.16 -0.55 8.37 8.59 1xdlZ1 LEU 270 HA 0.32 0.27 0.66 -0.75 4.35 4.84 1xdlZ1 LEU 270 HB2 0.11 -0.20 0.08 -0.04 1.64 1.60 1xdlZ1 LEU 270 HB3 0.12 0.16 -0.00 -0.04 1.64 1.88 1xdlZ1 LEU 270 HG 0.14 0.07 0.04 -0.04 1.64 1.85 1xdlZ1 LEU 270 HD13 0.05 -0.05 -0.39 -0.04 0.93 0.50 1xdlZ1 LEU 270 HD23 0.06 0.04 -0.22 -0.04 0.89 0.74 1xdlZ1 SER 271 H -0.00 -0.02 0.16 -0.55 8.46 8.05 1xdlZ1 SER 271 HA -0.15 0.37 0.84 -0.75 4.49 4.79 1xdlZ1 SER 271 HB2 -0.48 0.04 0.05 -0.04 3.95 3.52 1xdlZ1 SER 271 HB3 -1.50 0.10 -0.01 -0.04 3.93 2.49 1xdlZ1 GLY 272 H -0.02 -0.01 0.05 -0.55 8.43 7.91 1xdlZ1 GLY 272 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1xdlZ1 GLY 272 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 1xdlZ1 GLY 273 H -0.05 -0.05 -0.07 -0.55 8.43 7.71 1xdlZ1 GLY 273 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.73 1xdlZ1 GLY 273 HA3 -0.02 0.27 0.85 -0.51 4.01 4.60 1xdlZ1 MET 274 H -0.08 0.40 -0.21 -0.55 8.47 8.04 1xdlZ1 MET 274 HA -0.05 0.09 0.53 -0.75 4.52 4.34 1xdlZ1 MET 274 HB2 -0.16 -0.09 0.05 -0.04 2.15 1.91 1xdlZ1 MET 274 HB3 -0.09 -0.09 -0.07 -0.04 2.03 1.73 1xdlZ1 MET 274 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.51 1xdlZ1 MET 274 HG3 -0.06 0.27 0.02 -0.04 2.56 2.75 1xdlZ1 MET 274 HE3 -0.12 -0.00 0.03 -0.04 2.10 1.97 1xdlZ1 SER 275 H -0.04 0.15 0.20 -0.55 8.46 8.23 1xdlZ1 SER 275 HA -0.03 0.12 0.44 -0.75 4.49 4.26 1xdlZ1 SER 275 HB2 -0.01 0.04 0.13 -0.04 3.95 4.06 1xdlZ1 SER 275 HB3 -0.02 0.14 0.16 -0.04 3.93 4.18 1xdlZ1 GLU 276 H -0.02 0.18 0.15 -0.55 8.60 8.36 1xdlZ1 GLU 276 HA -0.05 0.07 0.35 -0.75 4.29 3.90 1xdlZ1 GLU 276 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1xdlZ1 GLU 276 HB3 -0.01 0.15 0.09 -0.04 1.99 2.18 1xdlZ1 GLU 276 HG2 0.01 0.05 0.09 -0.04 2.34 2.44 1xdlZ1 GLU 276 HG3 0.00 -0.07 0.12 -0.04 2.34 2.35 1xdlZ1 GLU 277 H -0.02 -0.00 -0.43 -0.55 8.60 7.60 1xdlZ1 GLU 277 HA -0.04 0.20 0.59 -0.75 4.29 4.28 1xdlZ1 GLU 277 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1xdlZ1 GLU 277 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1xdlZ1 GLU 277 HG2 0.04 0.03 -0.01 -0.04 2.34 2.35 1xdlZ1 GLU 277 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 1xdlZ1 ASP 278 H -0.04 0.17 -0.04 -0.55 8.40 7.94 1xdlZ1 ASP 278 HA -0.04 0.10 0.54 -0.75 4.63 4.47 1xdlZ1 ASP 278 HB2 -0.05 -0.04 0.12 -0.04 2.71 2.70 1xdlZ1 ASP 278 HB3 -0.04 0.08 0.06 -0.04 2.70 2.76 1xdlZ1 ALA 279 H -0.10 0.47 -0.22 -0.55 8.40 8.00 1xdlZ1 ALA 279 HA -0.11 0.08 0.33 -0.75 4.34 3.89 1xdlZ1 ALA 279 HB3 -0.35 0.02 -0.06 -0.04 1.41 0.98 1xdlZ1 THR 280 H -0.13 0.13 -0.65 -0.55 8.28 7.08 1xdlZ1 THR 280 HA -0.19 0.14 0.56 -0.75 4.39 4.14 1xdlZ1 THR 280 HB -0.42 0.07 0.11 -0.04 4.32 4.05 1xdlZ1 THR 280 HG23 -1.13 -0.00 -0.15 -0.04 1.22 -0.10 1xdlZ1 LEU 281 H -0.15 0.42 0.03 -0.55 8.37 8.13 1xdlZ1 LEU 281 HA -0.07 0.12 0.43 -0.75 4.35 4.07 1xdlZ1 LEU 281 HB2 -0.04 -0.03 0.22 -0.04 1.64 1.75 1xdlZ1 LEU 281 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.61 1xdlZ1 LEU 281 HG -0.04 0.46 0.18 -0.04 1.64 2.21 1xdlZ1 LEU 281 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.83 1xdlZ1 LEU 281 HD23 0.10 -0.00 0.02 -0.04 0.89 0.97 1xdlZ1 ASN 282 H -0.07 0.56 -0.07 -0.55 8.53 8.40 1xdlZ1 ASN 282 HA -0.06 0.01 0.43 -0.75 4.76 4.38 1xdlZ1 ASN 282 HB2 -0.08 0.06 0.05 -0.04 2.88 2.87 1xdlZ1 ASN 282 HB3 -0.11 0.03 -0.08 -0.04 2.79 2.59 1xdlZ1 ASN 282 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.88 1xdlZ1 ASN 282 HD22 -0.05 0.06 -0.09 -0.04 7.74 7.61 1xdlZ1 LEU 283 H -0.07 0.26 -0.35 -0.55 8.37 7.67 1xdlZ1 LEU 283 HA -0.19 0.05 0.36 -0.75 4.35 3.82 1xdlZ1 LEU 283 HB2 0.06 -0.04 0.07 -0.04 1.64 1.68 1xdlZ1 LEU 283 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.62 1xdlZ1 LEU 283 HG 0.03 0.01 -0.70 -0.04 1.64 0.93 1xdlZ1 LEU 283 HD13 0.07 0.11 -0.01 -0.04 0.93 1.06 1xdlZ1 LEU 283 HD23 0.14 -0.03 -0.21 -0.04 0.89 0.75 1xdlZ1 ASN 284 H -0.09 0.45 -0.29 -0.55 8.53 8.05 1xdlZ1 ASN 284 HA 0.00 0.17 0.47 -0.75 4.76 4.65 1xdlZ1 ASN 284 HB2 -0.05 -0.05 0.09 -0.04 2.88 2.83 1xdlZ1 ASN 284 HB3 -0.01 0.03 0.24 -0.04 2.79 3.00 1xdlZ1 ASN 284 HD21 0.07 0.09 -0.10 -0.04 7.03 7.04 1xdlZ1 ASN 284 HD22 0.05 -0.14 -0.07 -0.04 7.74 7.53 1xdlZ1 ALA 285 H -0.02 0.89 0.10 -0.55 8.40 8.81 1xdlZ1 ALA 285 HA 0.00 -0.04 0.32 -0.75 4.34 3.86 1xdlZ1 ALA 285 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 1xdlZ1 ILE 286 H -0.07 0.78 -0.11 -0.55 8.25 8.30 1xdlZ1 ILE 286 HA -0.01 -0.14 0.40 -0.75 4.18 3.68 1xdlZ1 ILE 286 HB -0.15 0.21 0.19 -0.04 1.89 2.10 1xdlZ1 ILE 286 HG12 -0.11 -0.06 0.13 -0.04 1.49 1.41 1xdlZ1 ILE 286 HG13 -0.17 0.06 0.08 -0.04 1.21 1.14 1xdlZ1 ILE 286 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1xdlZ1 ILE 286 HD13 -0.80 -0.04 -0.08 -0.04 0.88 -0.08 1xdlZ1 ASN 287 H 0.00 0.63 -0.25 -0.55 8.53 8.37 1xdlZ1 ASN 287 HA 0.05 0.05 0.69 -0.75 4.76 4.81 1xdlZ1 ASN 287 HB2 0.03 0.23 0.31 -0.04 2.88 3.41 1xdlZ1 ASN 287 HB3 0.03 -0.15 0.01 -0.04 2.79 2.65 1xdlZ1 ASN 287 HD21 0.11 0.26 0.28 -0.04 7.03 7.63 1xdlZ1 ASN 287 HD22 0.06 0.45 0.24 -0.04 7.74 8.45 1xdlZ1 LEU 288 H 0.01 0.55 -0.06 -0.55 8.37 8.32 1xdlZ1 LEU 288 HA 0.01 0.13 0.84 -0.75 4.35 4.57 1xdlZ1 LEU 288 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 1xdlZ1 LEU 288 HB3 0.01 -0.16 0.10 -0.04 1.64 1.54 1xdlZ1 LEU 288 HG 0.02 0.09 -0.05 -0.04 1.64 1.67 1xdlZ1 LEU 288 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1xdlZ1 LEU 288 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 1xdlZ1 CYS 289 H 0.01 0.32 -0.14 -0.55 8.50 8.14 1xdlZ1 CYS 289 HA -0.00 -0.06 0.37 -0.75 4.58 4.13 1xdlZ1 CYS 289 HB2 0.01 -0.06 -0.00 -0.04 2.97 2.88 1xdlZ1 CYS 289 HB3 0.02 0.22 0.12 -0.04 2.97 3.29 1xdlZ1 PRO 290 HA -0.04 0.19 0.50 -0.51 4.44 4.58 1xdlZ1 PRO 290 HB2 -0.03 -0.05 0.22 -0.04 2.28 2.39 1xdlZ1 PRO 290 HB3 -0.02 0.04 0.14 -0.04 2.02 2.13 1xdlZ1 PRO 290 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 1xdlZ1 PRO 290 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1xdlZ1 PRO 290 HD2 -0.01 0.00 0.17 -0.04 3.68 3.80 1xdlZ1 PRO 290 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1xdlZ1 LEU 291 H -0.06 0.62 -0.20 -0.55 8.37 8.18 1xdlZ1 LEU 291 HA -0.15 0.11 0.84 -0.75 4.35 4.39 1xdlZ1 LEU 291 HB2 -0.11 -0.01 -0.11 -0.04 1.64 1.36 1xdlZ1 LEU 291 HB3 -0.37 0.20 -0.06 -0.04 1.64 1.37 1xdlZ1 LEU 291 HG -0.25 -0.07 -0.11 -0.04 1.64 1.17 1xdlZ1 LEU 291 HD13 -0.27 0.02 0.04 -0.04 0.93 0.68 1xdlZ1 LEU 291 HD23 -0.05 -0.01 -0.26 -0.04 0.89 0.53 1xdlZ1 PRO 292 HA -0.15 0.04 0.46 -0.51 4.44 4.28 1xdlZ1 PRO 292 HB2 -0.06 0.06 0.02 -0.04 2.28 2.26 1xdlZ1 PRO 292 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.95 1xdlZ1 PRO 292 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1xdlZ1 PRO 292 HG3 -0.07 0.01 0.02 -0.04 2.03 1.96 1xdlZ1 PRO 292 HD2 -0.37 0.11 0.16 -0.04 3.68 3.54 1xdlZ1 PRO 292 HD3 -0.16 0.09 0.18 -0.04 3.65 3.72 1xdlZ1 LYS 293 H -0.31 0.07 0.03 -0.55 8.42 7.66 1xdlZ1 LYS 293 HA -1.16 0.15 0.66 -0.75 4.32 3.21 1xdlZ1 LYS 293 HB2 -0.22 -0.01 0.15 -0.04 1.87 1.75 1xdlZ1 LYS 293 HB3 -0.26 0.05 0.16 -0.04 1.79 1.70 1xdlZ1 LYS 293 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.28 1xdlZ1 LYS 293 HG3 -0.14 0.10 -0.98 -0.04 1.46 0.39 1xdlZ1 LYS 293 HD2 0.04 -0.01 0.06 -0.04 1.69 1.75 1xdlZ1 LYS 293 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1xdlZ1 LYS 293 HE2 -0.07 0.17 0.06 -0.04 2.99 3.10 1xdlZ1 LYS 293 HE3 -0.07 -0.16 0.03 -0.04 2.99 2.75 1xdlZ1 PRO 294 HA -0.38 0.02 0.30 -0.51 4.44 3.88 1xdlZ1 PRO 294 HB2 -0.30 0.06 0.15 -0.04 2.28 2.16 1xdlZ1 PRO 294 HB3 -0.30 -0.07 0.11 -0.04 2.02 1.72 1xdlZ1 PRO 294 HG2 -1.55 0.18 -0.20 -0.04 2.03 0.41 1xdlZ1 PRO 294 HG3 -0.27 -0.03 -0.06 -0.04 2.03 1.63 1xdlZ1 PRO 294 HD2 -1.52 0.20 -0.07 -0.04 3.68 2.25 1xdlZ1 PRO 294 HD3 -0.49 0.01 -0.06 -0.04 3.65 3.07 1xdlZ1 TRP 295 H -1.03 0.18 -0.91 -0.55 7.97 5.67 1xdlZ1 TRP 295 HA -0.02 0.16 0.86 -0.75 4.62 4.87 1xdlZ1 TRP 295 HB2 -0.04 -0.08 -0.42 -0.04 3.23 2.65 1xdlZ1 TRP 295 HB3 -0.05 0.44 -0.13 -0.04 3.23 3.45 1xdlZ1 TRP 295 HD1 -0.08 0.08 -0.12 -0.04 7.22 7.05 1xdlZ1 TRP 295 HE1 -0.07 0.20 -0.29 -0.04 10.20 10.00 1xdlZ1 TRP 295 HE3 0.02 0.05 -0.14 -0.04 7.59 7.48 1xdlZ1 TRP 295 HZ2 0.04 0.03 -0.25 -0.04 7.44 7.22 1xdlZ1 TRP 295 HZ3 0.08 0.02 -0.02 -0.04 7.13 7.16 1xdlZ1 TRP 295 HH2 0.10 -0.03 -0.03 -0.04 7.19 7.18 1xdlZ1 LYS 296 H 0.14 0.32 0.09 -0.55 8.42 8.41 1xdlZ1 LYS 296 HA 0.09 0.03 0.40 -0.75 4.32 4.09 1xdlZ1 LYS 296 HB2 0.06 0.03 0.39 -0.04 1.87 2.31 1xdlZ1 LYS 296 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1xdlZ1 LYS 296 HG2 0.04 -0.03 0.18 -0.04 1.46 1.62 1xdlZ1 LYS 296 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 1xdlZ1 LYS 296 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1xdlZ1 LYS 296 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 1xdlZ1 LYS 296 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1xdlZ1 LYS 296 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1xdlZ1 LEU 297 H 0.16 0.21 0.24 -0.55 8.37 8.43 1xdlZ1 LEU 297 HA 0.26 0.11 0.88 -0.75 4.35 4.85 1xdlZ1 LEU 297 HB2 0.21 0.04 0.27 -0.04 1.64 2.12 1xdlZ1 LEU 297 HB3 0.40 -0.04 0.11 -0.04 1.64 2.07 1xdlZ1 LEU 297 HG 0.50 0.26 -0.01 -0.04 1.64 2.35 1xdlZ1 LEU 297 HD13 0.25 -0.00 0.03 -0.04 0.93 1.16 1xdlZ1 LEU 297 HD23 0.57 -0.04 -0.00 -0.04 0.89 1.38 1xdlZ1 SER 298 H 0.10 0.13 -0.15 -0.55 8.46 8.00 1xdlZ1 SER 298 HA 0.14 0.27 0.83 -0.75 4.49 4.98 1xdlZ1 SER 298 HB2 -0.06 0.06 -0.06 -0.04 3.95 3.85 1xdlZ1 SER 298 HB3 -0.14 -0.14 0.03 -0.04 3.93 3.65 1xdlZ1 PHE 299 H -0.52 0.30 0.25 -0.55 8.34 7.81 1xdlZ1 PHE 299 HA -0.11 0.20 0.76 -0.75 4.62 4.71 1xdlZ1 PHE 299 HB2 -2.25 -0.16 -0.02 -0.04 3.15 0.68 1xdlZ1 PHE 299 HB3 -0.60 0.14 -0.12 -0.04 3.06 2.44 1xdlZ1 PHE 299 HD2 -0.31 -0.06 -0.15 -0.04 7.28 6.73 1xdlZ1 PHE 299 HE2 -0.08 0.14 -0.19 -0.04 7.38 7.21 1xdlZ1 PHE 299 HZ -0.08 0.39 0.09 -0.04 7.32 7.69 1xdlZ1 SER 300 H 0.17 0.93 0.01 -0.55 8.46 9.02 1xdlZ1 SER 300 HA -0.01 0.18 0.80 -0.75 4.49 4.71 1xdlZ1 SER 300 HB2 0.02 0.09 -0.25 -0.04 3.95 3.77 1xdlZ1 SER 300 HB3 0.13 -0.08 0.01 -0.04 3.93 3.96 1xdlZ1 TYR 301 H 0.31 0.45 0.04 -0.55 8.29 8.55 1xdlZ1 TYR 301 HA 0.13 0.00 0.98 -0.75 4.56 4.92 1xdlZ1 TYR 301 HB2 0.20 0.18 -0.07 -0.04 3.06 3.33 1xdlZ1 TYR 301 HB3 0.10 -0.34 -0.06 -0.04 2.98 2.63 1xdlZ1 TYR 301 HD2 0.05 0.02 -0.42 -0.04 7.15 6.76 1xdlZ1 TYR 301 HE2 0.04 0.13 -0.42 -0.04 6.85 6.56 1xdlZ1 GLY 302 H 0.16 -0.08 0.18 -0.55 8.43 8.14 1xdlZ1 GLY 302 HA2 0.15 0.27 0.97 -0.51 4.01 4.89 1xdlZ1 GLY 302 HA3 0.11 0.07 0.43 -0.51 4.01 4.11 1xdlZ1 ARG 303 H 0.05 0.00 0.23 -0.55 8.46 8.18 1xdlZ1 ARG 303 HA 0.05 0.08 0.44 -0.75 4.34 4.16 1xdlZ1 ARG 303 HB2 -0.02 0.05 0.05 -0.04 1.90 1.94 1xdlZ1 ARG 303 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 1xdlZ1 ARG 303 HG2 -0.00 0.09 0.06 -0.04 1.67 1.78 1xdlZ1 ARG 303 HG3 0.02 0.06 0.10 -0.04 1.67 1.80 1xdlZ1 ARG 303 HD2 0.04 0.00 0.35 -0.04 3.22 3.57 1xdlZ1 ARG 303 HD3 -0.01 -0.05 0.15 -0.04 3.22 3.26 1xdlZ1 ALA 304 H -0.01 -0.04 -0.17 -0.55 8.40 7.63 1xdlZ1 ALA 304 HA -0.02 0.07 0.39 -0.75 4.34 4.02 1xdlZ1 ALA 304 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.24 1xdlZ1 LEU 305 H 0.14 0.28 -0.60 -0.55 8.37 7.64 1xdlZ1 LEU 305 HA 0.10 0.24 0.90 -0.75 4.35 4.83 1xdlZ1 LEU 305 HB2 0.24 0.03 -0.09 -0.04 1.64 1.77 1xdlZ1 LEU 305 HB3 0.29 0.04 -0.02 -0.04 1.64 1.91 1xdlZ1 LEU 305 HG 0.25 -0.17 -0.39 -0.04 1.64 1.28 1xdlZ1 LEU 305 HD13 0.33 0.08 -0.12 -0.04 0.93 1.17 1xdlZ1 LEU 305 HD23 -0.07 0.04 -0.22 -0.04 0.89 0.59 1xdlZ1 GLN 306 H 0.14 0.17 0.05 -0.55 8.47 8.29 1xdlZ1 GLN 306 HA 0.24 0.22 0.95 -0.75 4.36 5.01 1xdlZ1 GLN 306 HB2 0.15 -0.03 0.07 -0.04 2.15 2.30 1xdlZ1 GLN 306 HB3 0.30 -0.05 -0.05 -0.04 2.02 2.18 1xdlZ1 GLN 306 HG2 0.08 0.04 -0.09 -0.04 2.40 2.40 1xdlZ1 GLN 306 HG3 0.15 0.03 -0.15 -0.04 2.39 2.38 1xdlZ1 GLN 306 HE21 0.07 0.14 0.13 -0.04 6.97 7.27 1xdlZ1 GLN 306 HE22 0.09 -0.02 0.05 -0.04 7.69 7.77 1xdlZ1 ALA 307 H 0.08 0.38 0.22 -0.55 8.40 8.53 1xdlZ1 ALA 307 HA 0.04 0.02 0.35 -0.75 4.34 4.01 1xdlZ1 ALA 307 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1xdlZ1 SER 308 H 0.08 0.09 -0.39 -0.55 8.46 7.69 1xdlZ1 SER 308 HA 0.06 0.10 0.52 -0.75 4.49 4.41 1xdlZ1 SER 308 HB2 0.06 0.03 0.02 -0.04 3.95 4.02 1xdlZ1 SER 308 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1xdlZ1 ALA 309 H 0.16 0.17 -0.10 -0.55 8.40 8.08 1xdlZ1 ALA 309 HA 0.17 0.07 0.48 -0.75 4.34 4.31 1xdlZ1 ALA 309 HB3 0.24 -0.00 0.04 -0.04 1.41 1.64 1xdlZ1 LEU 310 H 0.23 0.68 -0.13 -0.55 8.37 8.61 1xdlZ1 LEU 310 HA -0.15 0.01 0.39 -0.75 4.35 3.84 1xdlZ1 LEU 310 HB2 -0.09 -0.05 -0.07 -0.04 1.64 1.39 1xdlZ1 LEU 310 HB3 -0.05 0.09 -0.14 -0.04 1.64 1.50 1xdlZ1 LEU 310 HG -0.23 0.06 -0.23 -0.04 1.64 1.20 1xdlZ1 LEU 310 HD13 -1.50 -0.02 -0.02 -0.04 0.93 -0.65 1xdlZ1 LEU 310 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.51 1xdlZ1 ALA 311 H 0.05 0.40 -0.32 -0.55 8.40 7.99 1xdlZ1 ALA 311 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1xdlZ1 ALA 311 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 1xdlZ1 ALA 312 H 0.12 0.31 -0.48 -0.55 8.40 7.81 1xdlZ1 ALA 312 HA 0.07 0.08 0.55 -0.75 4.34 4.28 1xdlZ1 ALA 312 HB3 0.12 -0.01 -0.03 -0.04 1.41 1.44 1xdlZ1 TRP 313 H 0.28 0.25 -0.29 -0.55 7.97 7.67 1xdlZ1 TRP 313 HA 0.04 0.11 0.60 -0.75 4.62 4.62 1xdlZ1 TRP 313 HB2 0.17 0.03 0.05 -0.04 3.23 3.43 1xdlZ1 TRP 313 HB3 -0.02 0.11 0.21 -0.04 3.23 3.49 1xdlZ1 TRP 313 HD1 0.06 0.07 -0.29 -0.04 7.22 7.01 1xdlZ1 TRP 313 HE1 0.06 -0.01 -0.42 -0.04 10.20 9.80 1xdlZ1 TRP 313 HE3 -0.42 0.10 0.03 -0.04 7.59 7.26 1xdlZ1 TRP 313 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.46 1xdlZ1 TRP 313 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.97 1xdlZ1 TRP 313 HH2 0.06 0.11 0.13 -0.04 7.19 7.45 1xdlZ1 GLY 314 H -0.01 0.52 0.09 -0.55 8.43 8.48 1xdlZ1 GLY 314 HA2 -0.28 0.10 0.33 -0.51 4.01 3.65 1xdlZ1 GLY 314 HA3 -0.22 0.09 0.30 -0.51 4.01 3.67 1xdlZ1 GLY 315 H -2.41 -0.00 -0.60 -0.55 8.43 4.88 1xdlZ1 GLY 315 HA2 -2.16 -0.07 0.27 -0.51 4.01 1.54 1xdlZ1 GLY 315 HA3 -0.79 0.19 0.60 -0.51 4.01 3.50 1xdlZ1 LYS 316 H -0.49 0.48 -0.42 -0.55 8.42 7.43 1xdlZ1 LYS 316 HA -0.10 0.07 0.55 -0.75 4.32 4.08 1xdlZ1 LYS 316 HB2 -0.05 0.04 0.23 -0.04 1.87 2.05 1xdlZ1 LYS 316 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.74 1xdlZ1 LYS 316 HG2 -0.13 0.00 0.02 -0.04 1.46 1.30 1xdlZ1 LYS 316 HG3 -0.17 0.19 0.03 -0.04 1.46 1.47 1xdlZ1 LYS 316 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1xdlZ1 LYS 316 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 1xdlZ1 LYS 316 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1xdlZ1 LYS 316 HE3 -0.08 0.04 0.02 -0.04 2.99 2.93 1xdlZ1 ALA 317 H 0.13 0.33 0.25 -0.55 8.40 8.56 1xdlZ1 ALA 317 HA 0.47 0.05 0.25 -0.75 4.34 4.35 1xdlZ1 ALA 317 HB3 0.19 0.02 0.11 -0.04 1.41 1.69 1xdlZ1 ALA 318 H 0.08 -0.07 -1.27 -0.55 8.40 6.59 1xdlZ1 ALA 318 HA 0.07 0.11 0.56 -0.75 4.34 4.33 1xdlZ1 ALA 318 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1xdlZ1 ASN 319 H 0.17 0.95 0.02 -0.55 8.53 9.11 1xdlZ1 ASN 319 HA 0.09 0.13 0.88 -0.75 4.76 5.11 1xdlZ1 ASN 319 HB2 0.18 0.11 0.27 -0.04 2.88 3.40 1xdlZ1 ASN 319 HB3 0.11 -0.01 0.28 -0.04 2.79 3.13 1xdlZ1 ASN 319 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1xdlZ1 ASN 319 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 1xdlZ1 LYS 320 H 0.13 0.31 -0.46 -0.55 8.42 7.85 1xdlZ1 LYS 320 HA 0.11 0.04 0.34 -0.75 4.32 4.05 1xdlZ1 LYS 320 HB2 0.09 0.15 0.10 -0.04 1.87 2.17 1xdlZ1 LYS 320 HB3 0.07 -0.02 0.06 -0.04 1.79 1.86 1xdlZ1 LYS 320 HG2 0.02 -0.02 -0.28 -0.04 1.46 1.14 1xdlZ1 LYS 320 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1xdlZ1 LYS 320 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1xdlZ1 LYS 320 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.61 1xdlZ1 LYS 320 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 1xdlZ1 LYS 320 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 1xdlZ1 GLU 321 H 0.07 0.16 -0.17 -0.55 8.60 8.11 1xdlZ1 GLU 321 HA 0.04 0.11 0.41 -0.75 4.29 4.10 1xdlZ1 GLU 321 HB2 0.04 0.03 0.06 -0.04 2.09 2.19 1xdlZ1 GLU 321 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 1xdlZ1 GLU 321 HG2 0.04 -0.00 -0.18 -0.04 2.34 2.15 1xdlZ1 GLU 321 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1xdlZ1 ALA 322 H 0.08 0.12 -0.28 -0.55 8.40 7.77 1xdlZ1 ALA 322 HA 0.06 0.04 0.42 -0.75 4.34 4.10 1xdlZ1 ALA 322 HB3 0.08 0.07 0.10 -0.04 1.41 1.62 1xdlZ1 THR 323 H 0.13 0.54 -0.21 -0.55 8.28 8.19 1xdlZ1 THR 323 HA 0.16 0.07 0.47 -0.75 4.39 4.34 1xdlZ1 THR 323 HB 0.05 0.08 0.10 -0.04 4.32 4.51 1xdlZ1 THR 323 HG23 0.16 0.08 -0.16 -0.04 1.22 1.26 1xdlZ1 GLN 324 H 0.05 0.60 -0.06 -0.55 8.47 8.51 1xdlZ1 GLN 324 HA 0.09 0.01 0.29 -0.75 4.36 3.99 1xdlZ1 GLN 324 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1xdlZ1 GLN 324 HB3 0.06 -0.08 0.11 -0.04 2.02 2.07 1xdlZ1 GLN 324 HG2 -0.08 0.02 -0.07 -0.04 2.40 2.22 1xdlZ1 GLN 324 HG3 -0.02 0.28 0.10 -0.04 2.39 2.70 1xdlZ1 GLN 324 HE21 0.02 0.03 -0.09 -0.04 6.97 6.89 1xdlZ1 GLN 324 HE22 0.02 -0.05 -0.10 -0.04 7.69 7.51 1xdlZ1 GLU 325 H 0.08 0.30 -0.80 -0.55 8.60 7.64 1xdlZ1 GLU 325 HA 0.06 0.08 0.74 -0.75 4.29 4.41 1xdlZ1 GLU 325 HB2 0.06 0.16 0.19 -0.04 2.09 2.47 1xdlZ1 GLU 325 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.93 1xdlZ1 GLU 325 HG2 0.05 0.22 0.01 -0.04 2.34 2.57 1xdlZ1 GLU 325 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 1xdlZ1 ALA 326 H 0.09 0.58 0.15 -0.55 8.40 8.67 1xdlZ1 ALA 326 HA 0.06 0.02 0.40 -0.75 4.34 4.06 1xdlZ1 ALA 326 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.40 1xdlZ1 PHE 327 H 0.20 0.41 -0.45 -0.55 8.34 7.95 1xdlZ1 PHE 327 HA 0.02 0.17 0.70 -0.75 4.62 4.75 1xdlZ1 PHE 327 HB2 -0.03 -0.07 0.05 -0.04 3.15 3.06 1xdlZ1 PHE 327 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 1xdlZ1 PHE 327 HD2 -0.04 0.11 -0.02 -0.04 7.28 7.30 1xdlZ1 PHE 327 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 1xdlZ1 PHE 327 HZ -0.01 0.03 -0.11 -0.04 7.32 7.19 1xdlZ1 MET 328 H 0.07 0.33 -0.15 -0.55 8.47 8.17 1xdlZ1 MET 328 HA -0.25 0.04 0.50 -0.75 4.52 4.06 1xdlZ1 MET 328 HB2 0.02 0.06 0.33 -0.04 2.15 2.52 1xdlZ1 MET 328 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 1xdlZ1 MET 328 HG2 0.12 0.21 0.22 -0.04 2.63 3.13 1xdlZ1 MET 328 HG3 0.05 -0.08 0.10 -0.04 2.56 2.58 1xdlZ1 MET 328 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 1xdlZ1 LYS 329 H -0.03 0.55 -0.23 -0.55 8.42 8.16 1xdlZ1 LYS 329 HA -0.02 0.05 0.43 -0.75 4.32 4.03 1xdlZ1 LYS 329 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 1xdlZ1 LYS 329 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 1xdlZ1 LYS 329 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.28 1xdlZ1 LYS 329 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1xdlZ1 LYS 329 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1xdlZ1 LYS 329 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1xdlZ1 LYS 329 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1xdlZ1 LYS 329 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1xdlZ1 ARG 330 H -0.06 0.35 -0.14 -0.55 8.46 8.05 1xdlZ1 ARG 330 HA -0.06 0.01 0.46 -0.75 4.34 3.99 1xdlZ1 ARG 330 HB2 -0.04 0.14 0.27 -0.04 1.90 2.23 1xdlZ1 ARG 330 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.77 1xdlZ1 ARG 330 HG2 0.03 -0.13 0.04 -0.04 1.67 1.58 1xdlZ1 ARG 330 HG3 -0.01 0.06 0.15 -0.04 1.67 1.82 1xdlZ1 ARG 330 HD2 0.01 0.21 0.11 -0.04 3.22 3.51 1xdlZ1 ARG 330 HD3 0.02 -0.14 0.01 -0.04 3.22 3.07 1xdlZ1 ALA 331 H -0.35 0.58 -0.18 -0.55 8.40 7.91 1xdlZ1 ALA 331 HA -0.21 0.02 0.33 -0.75 4.34 3.72 1xdlZ1 ALA 331 HB3 -0.49 0.02 0.09 -0.04 1.41 0.98 1xdlZ1 MET 332 H -0.12 0.50 -0.17 -0.55 8.47 8.13 1xdlZ1 MET 332 HA -0.03 0.10 0.49 -0.75 4.52 4.33 1xdlZ1 MET 332 HB2 -0.03 0.07 0.19 -0.04 2.15 2.34 1xdlZ1 MET 332 HB3 -0.01 -0.05 -0.00 -0.04 2.03 1.92 1xdlZ1 MET 332 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1xdlZ1 MET 332 HG3 -0.05 0.06 0.10 -0.04 2.56 2.63 1xdlZ1 MET 332 HE3 -0.02 -0.02 -0.07 -0.04 2.10 1.94 1xdlZ1 ALA 333 H -0.03 0.71 -0.01 -0.55 8.40 8.51 1xdlZ1 ALA 333 HA 0.19 -0.04 0.39 -0.75 4.34 4.14 1xdlZ1 ALA 333 HB3 0.06 0.00 0.13 -0.04 1.41 1.56 1xdlZ1 ASN 334 H -0.25 0.65 -0.18 -0.55 8.53 8.20 1xdlZ1 ASN 334 HA -0.33 -0.03 0.60 -0.75 4.76 4.25 1xdlZ1 ASN 334 HB2 -1.01 0.18 0.05 -0.04 2.88 2.06 1xdlZ1 ASN 334 HB3 -1.74 -0.00 0.02 -0.04 2.79 1.02 1xdlZ1 ASN 334 HD21 -0.11 -0.06 -0.04 -0.04 7.03 6.78 1xdlZ1 ASN 334 HD22 -0.24 0.29 0.09 -0.04 7.74 7.84 1xdlZ1 CYS 335 H -0.09 0.34 -0.32 -0.55 8.50 7.88 1xdlZ1 CYS 335 HA 0.21 0.36 0.65 -0.75 4.58 5.04 1xdlZ1 CYS 335 HB2 0.08 -0.01 0.25 -0.04 2.97 3.25 1xdlZ1 CYS 335 HB3 0.03 0.02 0.22 -0.04 2.97 3.19 1xdlZ1 GLN 336 H 0.03 0.31 -0.32 -0.55 8.47 7.93 1xdlZ1 GLN 336 HA 0.06 0.14 0.59 -0.75 4.36 4.40 1xdlZ1 GLN 336 HB2 0.27 0.14 0.12 -0.04 2.15 2.64 1xdlZ1 GLN 336 HB3 0.10 -0.35 0.11 -0.04 2.02 1.84 1xdlZ1 GLN 336 HG2 0.05 0.05 -0.05 -0.04 2.40 2.41 1xdlZ1 GLN 336 HG3 0.11 0.14 0.06 -0.04 2.39 2.66 1xdlZ1 GLN 336 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 1xdlZ1 GLN 336 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1xdlZ1 ALA 337 H -0.03 0.27 -0.02 -0.55 8.40 8.06 1xdlZ1 ALA 337 HA 0.02 0.02 0.29 -0.75 4.34 3.91 1xdlZ1 ALA 337 HB3 -0.16 -0.02 0.08 -0.04 1.41 1.27 1xdlZ1 ALA 338 H 0.06 0.35 -0.48 -0.55 8.40 7.78 1xdlZ1 ALA 338 HA 0.12 0.23 0.45 -0.75 4.34 4.39 1xdlZ1 ALA 338 HB3 0.19 0.03 0.09 -0.04 1.41 1.67 1xdlZ1 LYS 339 H 0.06 0.27 -0.67 -0.55 8.42 7.53 1xdlZ1 LYS 339 HA 0.04 0.22 0.90 -0.75 4.32 4.73 1xdlZ1 LYS 339 HB2 0.04 -0.05 0.15 -0.04 1.87 1.96 1xdlZ1 LYS 339 HB3 0.03 -0.07 0.20 -0.04 1.79 1.91 1xdlZ1 LYS 339 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 1xdlZ1 LYS 339 HG3 0.05 0.04 -0.31 -0.04 1.46 1.19 1xdlZ1 LYS 339 HD2 0.04 0.06 -0.14 -0.04 1.69 1.62 1xdlZ1 LYS 339 HD3 0.05 0.41 0.14 -0.04 1.68 2.24 1xdlZ1 LYS 339 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1xdlZ1 LYS 339 HE3 0.03 -0.10 0.01 -0.04 2.99 2.89 1xdlZ1 GLY 340 H 0.05 0.48 -0.39 -0.55 8.43 8.02 1xdlZ1 GLY 340 HA2 0.04 0.06 0.31 -0.51 4.01 3.91 1xdlZ1 GLY 340 HA3 0.03 0.06 0.18 -0.51 4.01 3.78 1xdlZ1 GLN 341 H 0.05 0.21 -0.75 -0.55 8.47 7.45 1xdlZ1 GLN 341 HA 0.03 0.08 0.51 -0.75 4.36 4.23 1xdlZ1 GLN 341 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 1xdlZ1 GLN 341 HB3 0.02 -0.13 0.05 -0.04 2.02 1.92 1xdlZ1 GLN 341 HG2 0.01 -0.09 0.02 -0.04 2.40 2.29 1xdlZ1 GLN 341 HG3 0.02 0.24 0.01 -0.04 2.39 2.61 1xdlZ1 GLN 341 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1xdlZ1 GLN 341 HE22 0.02 0.14 0.07 -0.04 7.69 7.88 1xdlZ1 TYR 342 H 0.11 0.06 -0.10 -0.55 8.29 7.81 1xdlZ1 TYR 342 HA -0.02 0.00 0.12 -0.75 4.56 3.91 1xdlZ1 TYR 342 HB2 -0.02 -0.03 -0.28 -0.04 3.06 2.68 1xdlZ1 TYR 342 HB3 -0.01 0.12 -0.30 -0.04 2.98 2.74 1xdlZ1 TYR 342 HD2 -0.03 0.10 0.04 -0.04 7.15 7.22 1xdlZ1 TYR 342 HE2 -0.03 -0.06 0.01 -0.04 6.85 6.73