============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 13 1.000 18.987 42.376 20.549 -99.200 -91.000 HIS 25 0.900 -7.074 35.592 12.803 -99.200 -91.000 TYR 28 0.840 -4.455 38.586 21.460 -99.200 -91.000 TYR 54 0.840 -2.564 23.245 16.689 -99.200 -91.000 TYR 56 0.840 1.162 31.515 20.917 -99.200 -91.000 PHE 72 1.000 13.562 38.882 6.826 -99.200 -91.000 HIS 85 0.900 -2.735 24.032 23.782 -99.200 -91.000 PHE 92 1.000 -7.777 23.163 20.927 -99.200 -91.000 PHE 94 1.000 -3.121 21.503 28.224 -99.200 -91.000 PHE 100 1.000 -0.553 15.796 20.314 -99.200 -91.000 TYR 116 0.840 16.982 24.711 11.070 -99.200 -91.000 PHE 120 1.000 7.605 20.913 18.958 -99.200 -91.000 TYR 121 0.840 9.775 26.416 24.896 -99.200 -91.000 HIS 123 0.900 1.855 26.369 24.695 -99.200 -91.000 PHE 124 1.000 -0.640 25.296 28.884 -99.200 -91.000 HIS 128 0.900 -4.000 9.787 32.731 -99.200 -91.000 PHE 154 1.000 6.438 19.659 31.538 -99.200 -91.000 TYR 175 0.840 11.335 35.890 38.271 -99.200 -91.000 PHE 186 1.000 9.455 25.812 38.570 -99.200 -91.000 PHE 187 1.000 14.524 32.246 38.721 -99.200 -91.000 TYR 189 0.840 16.310 20.561 38.363 -99.200 -91.000 HIS 193 0.900 20.121 19.780 37.157 -99.200 -91.000 PHE 197 1.000 12.006 30.765 34.885 -99.200 -91.000 TYR 200 0.840 4.009 31.532 31.765 -99.200 -91.000 PHE 201 1.000 0.708 35.331 32.226 -99.200 -91.000 TYR 212 0.840 -2.575 49.598 33.653 -99.200 -91.000 PHE 218 1.000 -7.420 48.011 34.155 -99.200 -91.000 HIS 229 0.900 -0.235 40.272 41.481 -99.200 -91.000 PHE 230 1.000 -3.874 44.452 36.666 -99.200 -91.000 PHE 235 1.000 -4.557 49.201 40.256 -99.200 -91.000 HIS 252 0.900 20.296 52.954 34.111 -99.200 -91.000 HIS 258 0.900 12.040 50.736 27.431 -99.200 -91.000 TRP 263 1.040 15.947 43.561 39.369 -99.200 -91.000 TRP6 263 1.020 14.869 41.498 39.920 -99.200 -91.000 TYR 264 0.840 11.288 40.637 35.146 -99.200 -91.000 PHE 301 1.000 14.956 51.638 45.418 -99.200 -91.000 PHE 306 1.000 8.486 46.318 42.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyfA1 LYS 2 HA 0.19 -0.03 0.20 -0.75 4.32 3.93 1pyfA1 LYS 2 HB2 0.09 -0.04 0.05 -0.04 1.87 1.93 1pyfA1 LYS 2 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.75 1pyfA1 LYS 2 HG2 0.07 -0.04 -0.01 -0.04 1.46 1.44 1pyfA1 LYS 2 HG3 0.17 0.03 0.02 -0.04 1.46 1.64 1pyfA1 LYS 2 HD2 0.33 0.02 0.07 -0.04 1.69 2.07 1pyfA1 LYS 2 HD3 0.11 -0.04 0.03 -0.04 1.68 1.73 1pyfA1 LYS 2 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1pyfA1 LYS 2 HE3 -0.02 0.04 0.05 -0.04 2.99 3.01 1pyfA1 LYS 3 H 0.02 0.23 0.07 -0.55 8.42 8.19 1pyfA1 LYS 3 HA 0.04 0.22 0.51 -0.75 4.32 4.34 1pyfA1 LYS 3 HB2 0.02 -0.07 -0.04 -0.04 1.87 1.74 1pyfA1 LYS 3 HB3 0.03 -0.03 -0.20 -0.04 1.79 1.54 1pyfA1 LYS 3 HG2 0.08 0.10 -0.72 -0.04 1.46 0.88 1pyfA1 LYS 3 HG3 0.04 -0.08 -0.19 -0.04 1.46 1.20 1pyfA1 LYS 3 HD2 0.04 -0.02 -0.28 -0.04 1.69 1.39 1pyfA1 LYS 3 HD3 0.08 -0.03 -0.22 -0.04 1.68 1.47 1pyfA1 LYS 3 HE2 0.06 0.04 -0.06 -0.04 2.99 3.00 1pyfA1 LYS 3 HE3 0.04 -0.08 -0.09 -0.04 2.99 2.82 1pyfA1 ALA 4 H -0.01 0.85 0.27 -0.55 8.40 8.96 1pyfA1 ALA 4 HA -0.03 0.13 0.91 -0.75 4.34 4.61 1pyfA1 ALA 4 HB3 -0.05 0.01 0.02 -0.04 1.41 1.36 1pyfA1 LYS 5 H -0.02 0.16 0.15 -0.55 8.42 8.15 1pyfA1 LYS 5 HA -0.01 0.28 0.76 -0.75 4.32 4.59 1pyfA1 LYS 5 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 1pyfA1 LYS 5 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.80 1pyfA1 LYS 5 HG2 -0.02 0.21 -0.28 -0.04 1.46 1.32 1pyfA1 LYS 5 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1pyfA1 LYS 5 HD2 -0.02 -0.11 -0.05 -0.04 1.69 1.47 1pyfA1 LYS 5 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1pyfA1 LYS 5 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1pyfA1 LYS 5 HE3 -0.02 -0.15 -0.04 -0.04 2.99 2.74 1pyfA1 LEU 6 H -0.02 0.59 0.11 -0.55 8.37 8.51 1pyfA1 LEU 6 HA -0.03 0.04 0.51 -0.75 4.35 4.13 1pyfA1 LEU 6 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 1pyfA1 LEU 6 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1pyfA1 LEU 6 HG -0.01 0.14 -0.17 -0.04 1.64 1.56 1pyfA1 LEU 6 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1pyfA1 LEU 6 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 1pyfA1 GLY 7 H -0.03 0.32 0.16 -0.55 8.43 8.33 1pyfA1 GLY 7 HA2 -0.03 0.03 0.23 -0.51 4.01 3.72 1pyfA1 GLY 7 HA3 -0.03 -0.02 0.44 -0.51 4.01 3.89 1pyfA1 LYS 8 H -0.02 0.41 0.44 -0.55 8.42 8.69 1pyfA1 LYS 8 HA -0.02 0.01 0.48 -0.75 4.32 4.03 1pyfA1 LYS 8 HB2 -0.02 -0.03 0.25 -0.04 1.87 2.02 1pyfA1 LYS 8 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1pyfA1 LYS 8 HG2 -0.01 -0.12 0.12 -0.04 1.46 1.41 1pyfA1 LYS 8 HG3 -0.01 0.24 0.21 -0.04 1.46 1.86 1pyfA1 LYS 8 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 1pyfA1 LYS 8 HD3 0.02 -0.03 0.08 -0.04 1.68 1.70 1pyfA1 LYS 8 HE2 0.02 0.07 -0.04 -0.04 2.99 3.00 1pyfA1 LYS 8 HE3 -0.00 -0.10 -0.00 -0.04 2.99 2.84 1pyfA1 SER 9 H -0.03 0.25 -0.12 -0.55 8.46 8.01 1pyfA1 SER 9 HA -0.03 0.07 0.50 -0.75 4.49 4.28 1pyfA1 SER 9 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1pyfA1 SER 9 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.92 1pyfA1 ASP 10 H -0.02 0.15 0.12 -0.55 8.40 8.11 1pyfA1 ASP 10 HA -0.02 0.25 0.73 -0.75 4.63 4.85 1pyfA1 ASP 10 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.77 1pyfA1 ASP 10 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 1pyfA1 LEU 11 H -0.02 0.07 -0.55 -0.55 8.37 7.32 1pyfA1 LEU 11 HA 0.00 0.11 0.53 -0.75 4.35 4.24 1pyfA1 LEU 11 HB2 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1pyfA1 LEU 11 HB3 0.00 0.05 -0.15 -0.04 1.64 1.50 1pyfA1 LEU 11 HG -0.02 -0.08 -0.08 -0.04 1.64 1.42 1pyfA1 LEU 11 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 1pyfA1 LEU 11 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 1pyfA1 GLN 12 H 0.01 0.20 0.15 -0.55 8.47 8.29 1pyfA1 GLN 12 HA 0.00 0.30 0.77 -0.75 4.36 4.68 1pyfA1 GLN 12 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 1pyfA1 GLN 12 HB3 0.01 -0.00 -0.11 -0.04 2.02 1.88 1pyfA1 GLN 12 HG2 -0.00 0.08 -0.24 -0.04 2.40 2.19 1pyfA1 GLN 12 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.24 1pyfA1 GLN 12 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1pyfA1 GLN 12 HE22 -0.01 0.01 -0.16 -0.04 7.69 7.50 1pyfA1 VAL 13 H 0.01 0.74 0.27 -0.55 8.24 8.71 1pyfA1 VAL 13 HA 0.06 0.21 1.02 -0.75 4.13 4.67 1pyfA1 VAL 13 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 1pyfA1 VAL 13 HG13 0.02 -0.02 -0.39 -0.04 0.97 0.54 1pyfA1 VAL 13 HG23 0.00 0.01 -0.25 -0.04 0.95 0.68 1pyfA1 PHE 14 H 0.19 0.06 0.25 -0.55 8.34 8.28 1pyfA1 PHE 14 HA -0.00 0.34 0.53 -0.75 4.62 4.74 1pyfA1 PHE 14 HB2 -0.01 0.15 0.29 -0.04 3.15 3.54 1pyfA1 PHE 14 HB3 -0.01 -0.22 0.28 -0.04 3.06 3.07 1pyfA1 PHE 14 HD2 0.00 0.17 0.11 -0.04 7.28 7.52 1pyfA1 PHE 14 HE2 0.01 -0.05 0.04 -0.04 7.38 7.33 1pyfA1 PHE 14 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 1pyfA1 PRO 15 HA -0.12 0.10 0.44 -0.51 4.44 4.34 1pyfA1 PRO 15 HB2 -0.19 -0.06 0.06 -0.04 2.28 2.05 1pyfA1 PRO 15 HB3 -0.17 0.17 0.15 -0.04 2.02 2.13 1pyfA1 PRO 15 HG2 -0.67 -0.04 0.03 -0.04 2.03 1.31 1pyfA1 PRO 15 HG3 -0.32 0.10 0.05 -0.04 2.03 1.82 1pyfA1 PRO 15 HD2 -1.21 0.11 0.18 -0.04 3.68 2.73 1pyfA1 PRO 15 HD3 -0.28 0.15 0.06 -0.04 3.65 3.54 1pyfA1 ILE 16 H -0.24 0.19 -0.36 -0.55 8.25 7.29 1pyfA1 ILE 16 HA 0.02 0.14 0.95 -0.75 4.18 4.54 1pyfA1 ILE 16 HB 0.30 -0.02 0.09 -0.04 1.89 2.22 1pyfA1 ILE 16 HG12 -0.12 -0.03 -0.20 -0.04 1.49 1.10 1pyfA1 ILE 16 HG13 0.09 0.07 0.01 -0.04 1.21 1.35 1pyfA1 ILE 16 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.83 1pyfA1 ILE 16 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 1pyfA1 GLY 17 H 0.05 0.75 0.28 -0.55 8.43 8.96 1pyfA1 GLY 17 HA2 0.08 0.14 0.85 -0.51 4.01 4.58 1pyfA1 GLY 17 HA3 0.05 -0.01 0.28 -0.51 4.01 3.81 1pyfA1 LEU 18 H 0.02 0.25 0.13 -0.55 8.37 8.23 1pyfA1 LEU 18 HA 0.02 0.30 1.00 -0.75 4.35 4.92 1pyfA1 LEU 18 HB2 0.01 0.05 -0.12 -0.04 1.64 1.53 1pyfA1 LEU 18 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1pyfA1 LEU 18 HG -0.00 -0.03 -0.64 -0.04 1.64 0.92 1pyfA1 LEU 18 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1pyfA1 LEU 18 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 1pyfA1 GLY 19 H 0.01 0.47 0.08 -0.55 8.43 8.44 1pyfA1 GLY 19 HA2 0.01 0.18 0.73 -0.51 4.01 4.42 1pyfA1 GLY 19 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 1pyfA1 THR 20 H 0.04 0.58 0.27 -0.55 8.28 8.63 1pyfA1 THR 20 HA -0.04 0.23 0.90 -0.75 4.39 4.72 1pyfA1 THR 20 HB 0.02 -0.06 0.16 -0.04 4.32 4.39 1pyfA1 THR 20 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 1pyfA1 ASN 21 H -0.29 0.18 -0.15 -0.55 8.53 7.72 1pyfA1 ASN 21 HA -0.56 0.12 0.40 -0.75 4.76 3.97 1pyfA1 ASN 21 HB2 -0.59 -0.01 0.09 -0.04 2.88 2.33 1pyfA1 ASN 21 HB3 -1.89 0.01 0.03 -0.04 2.79 0.90 1pyfA1 ASN 21 HD21 -0.07 -0.00 -0.05 -0.04 7.03 6.87 1pyfA1 ASN 21 HD22 -0.33 0.01 -0.05 -0.04 7.74 7.33 1pyfA1 ALA 22 H -0.14 0.18 -0.40 -0.55 8.40 7.50 1pyfA1 ALA 22 HA -0.17 0.12 0.68 -0.75 4.34 4.21 1pyfA1 ALA 22 HB3 -0.33 0.06 0.08 -0.04 1.41 1.18 1pyfA1 VAL 23 H -0.07 0.57 -0.34 -0.55 8.24 7.84 1pyfA1 VAL 23 HA -0.05 0.09 0.81 -0.75 4.13 4.21 1pyfA1 VAL 23 HB -0.01 0.12 0.22 -0.04 2.12 2.40 1pyfA1 VAL 23 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1pyfA1 VAL 23 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1pyfA1 GLY 24 H -0.12 0.19 -0.12 -0.55 8.43 7.83 1pyfA1 GLY 24 HA2 -0.41 0.01 0.20 -0.51 4.01 3.29 1pyfA1 GLY 24 HA3 -0.12 0.16 0.26 -0.51 4.01 3.80 1pyfA1 GLY 25 H -0.13 0.12 -0.65 -0.55 8.43 7.23 1pyfA1 GLY 25 HA2 -0.05 0.01 0.40 -0.51 4.01 3.85 1pyfA1 GLY 25 HA3 0.00 0.30 0.36 -0.51 4.01 4.17 1pyfA1 HIS 26 H -0.24 0.53 -0.03 -0.55 8.41 8.13 1pyfA1 HIS 26 HA 0.06 0.22 0.32 -0.75 4.63 4.48 1pyfA1 HIS 26 HB2 0.02 0.04 0.08 -0.04 3.26 3.37 1pyfA1 HIS 26 HB3 0.03 0.03 0.10 -0.04 3.20 3.31 1pyfA1 HIS 26 HD2 0.02 0.08 0.08 -0.04 6.97 7.11 1pyfA1 HIS 26 HE1 0.02 0.01 -0.15 -0.04 7.75 7.58 1pyfA1 ASN 27 H 0.05 -0.02 -0.22 -0.55 8.53 7.79 1pyfA1 ASN 27 HA 0.04 0.18 0.57 -0.75 4.76 4.80 1pyfA1 ASN 27 HB2 0.04 0.05 0.11 -0.04 2.88 3.04 1pyfA1 ASN 27 HB3 0.05 0.02 0.04 -0.04 2.79 2.87 1pyfA1 ASN 27 HD21 -0.07 0.31 0.15 -0.04 7.03 7.38 1pyfA1 ASN 27 HD22 0.03 0.00 0.00 -0.04 7.74 7.73 1pyfA1 LEU 28 H -0.01 0.34 -0.26 -0.55 8.37 7.89 1pyfA1 LEU 28 HA -0.18 0.20 0.90 -0.75 4.35 4.52 1pyfA1 LEU 28 HB2 -0.30 0.15 0.07 -0.04 1.64 1.52 1pyfA1 LEU 28 HB3 -0.54 -0.04 0.03 -0.04 1.64 1.05 1pyfA1 LEU 28 HG -0.04 -0.18 -0.03 -0.04 1.64 1.35 1pyfA1 LEU 28 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1pyfA1 LEU 28 HD23 -0.06 0.03 -0.14 -0.04 0.89 0.67 1pyfA1 TYR 29 H 0.08 0.29 0.09 -0.55 8.29 8.20 1pyfA1 TYR 29 HA -0.00 0.21 0.89 -0.75 4.56 4.90 1pyfA1 TYR 29 HB2 -0.02 -0.09 -0.06 -0.04 3.06 2.85 1pyfA1 TYR 29 HB3 -0.01 0.12 -0.03 -0.04 2.98 3.02 1pyfA1 TYR 29 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.11 1pyfA1 TYR 29 HE2 -0.09 -0.02 -0.22 -0.04 6.85 6.47 1pyfA1 PRO 30 HA 0.09 0.12 0.66 -0.51 4.44 4.80 1pyfA1 PRO 30 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 1pyfA1 PRO 30 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1pyfA1 PRO 30 HG2 0.06 0.03 -0.01 -0.04 2.03 2.07 1pyfA1 PRO 30 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 1pyfA1 PRO 30 HD2 0.17 0.07 0.21 -0.04 3.68 4.08 1pyfA1 PRO 30 HD3 0.07 0.18 0.12 -0.04 3.65 3.98 1pyfA1 ASN 31 H 0.06 0.13 0.16 -0.55 8.53 8.33 1pyfA1 ASN 31 HA 0.04 0.04 0.32 -0.75 4.76 4.40 1pyfA1 ASN 31 HB2 0.03 0.14 -0.06 -0.04 2.88 2.96 1pyfA1 ASN 31 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 1pyfA1 ASN 31 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1pyfA1 ASN 31 HD22 0.03 0.05 -0.14 -0.04 7.74 7.64 1pyfA1 LEU 32 H 0.16 0.08 -0.24 -0.55 8.37 7.83 1pyfA1 LEU 32 HA 0.03 0.14 0.56 -0.75 4.35 4.32 1pyfA1 LEU 32 HB2 0.21 -0.05 -0.10 -0.04 1.64 1.66 1pyfA1 LEU 32 HB3 0.02 -0.02 -0.12 -0.04 1.64 1.48 1pyfA1 LEU 32 HG 0.12 0.12 -0.32 -0.04 1.64 1.52 1pyfA1 LEU 32 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.52 1pyfA1 LEU 32 HD23 -0.17 0.05 -0.05 -0.04 0.89 0.68 1pyfA1 ASN 33 H 0.02 0.21 0.19 -0.55 8.53 8.40 1pyfA1 ASN 33 HA 0.05 0.18 0.82 -0.75 4.76 5.05 1pyfA1 ASN 33 HB2 0.02 0.16 0.08 -0.04 2.88 3.10 1pyfA1 ASN 33 HB3 0.01 -0.03 0.23 -0.04 2.79 2.96 1pyfA1 ASN 33 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1pyfA1 ASN 33 HD22 0.01 0.09 0.03 -0.04 7.74 7.84 1pyfA1 GLU 34 H 0.07 0.27 0.14 -0.55 8.60 8.53 1pyfA1 GLU 34 HA 0.04 0.06 0.45 -0.75 4.29 4.09 1pyfA1 GLU 34 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 1pyfA1 GLU 34 HB3 0.06 0.08 0.05 -0.04 1.99 2.14 1pyfA1 GLU 34 HG2 0.19 -0.07 -0.02 -0.04 2.34 2.39 1pyfA1 GLU 34 HG3 0.17 0.03 0.05 -0.04 2.34 2.55 1pyfA1 GLU 35 H 0.03 0.11 -0.07 -0.55 8.60 8.12 1pyfA1 GLU 35 HA 0.02 0.16 0.54 -0.75 4.29 4.26 1pyfA1 GLU 35 HB2 0.02 -0.03 0.08 -0.04 2.09 2.11 1pyfA1 GLU 35 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 1pyfA1 GLU 35 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 1pyfA1 GLU 35 HG3 0.01 0.06 0.03 -0.04 2.34 2.41 1pyfA1 THR 36 H 0.01 0.05 -0.27 -0.55 8.28 7.52 1pyfA1 THR 36 HA 0.00 0.06 0.47 -0.75 4.39 4.17 1pyfA1 THR 36 HB -0.00 0.13 0.19 -0.04 4.32 4.59 1pyfA1 THR 36 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 1pyfA1 GLY 37 H 0.00 0.31 -0.19 -0.55 8.43 8.00 1pyfA1 GLY 37 HA2 -0.02 0.10 0.41 -0.51 4.01 3.99 1pyfA1 GLY 37 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.83 1pyfA1 LYS 38 H 0.01 0.46 -0.07 -0.55 8.42 8.27 1pyfA1 LYS 38 HA 0.02 0.08 0.49 -0.75 4.32 4.15 1pyfA1 LYS 38 HB2 0.02 -0.00 0.19 -0.04 1.87 2.04 1pyfA1 LYS 38 HB3 0.03 0.03 0.03 -0.04 1.79 1.85 1pyfA1 LYS 38 HG2 0.03 0.08 0.03 -0.04 1.46 1.57 1pyfA1 LYS 38 HG3 0.03 0.05 0.07 -0.04 1.46 1.56 1pyfA1 LYS 38 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.65 1pyfA1 LYS 38 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 1pyfA1 LYS 38 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 1pyfA1 LYS 38 HE3 0.03 0.09 -0.01 -0.04 2.99 3.07 1pyfA1 GLU 39 H 0.02 0.56 -0.18 -0.55 8.60 8.45 1pyfA1 GLU 39 HA 0.04 0.06 0.40 -0.75 4.29 4.03 1pyfA1 GLU 39 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 1pyfA1 GLU 39 HB3 0.01 0.03 0.16 -0.04 1.99 2.16 1pyfA1 GLU 39 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1pyfA1 GLU 39 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.18 1pyfA1 LEU 40 H 0.00 0.43 -0.27 -0.55 8.37 7.98 1pyfA1 LEU 40 HA 0.00 -0.12 0.33 -0.75 4.35 3.80 1pyfA1 LEU 40 HB2 -0.02 -0.10 -0.07 -0.04 1.64 1.41 1pyfA1 LEU 40 HB3 -0.01 0.27 0.13 -0.04 1.64 1.98 1pyfA1 LEU 40 HG -0.01 0.08 -0.39 -0.04 1.64 1.27 1pyfA1 LEU 40 HD13 -0.01 -0.03 -0.34 -0.04 0.93 0.51 1pyfA1 LEU 40 HD23 -0.04 -0.02 -0.37 -0.04 0.89 0.42 1pyfA1 VAL 41 H 0.01 0.45 -0.16 -0.55 8.24 7.98 1pyfA1 VAL 41 HA -0.02 0.03 0.27 -0.75 4.13 3.65 1pyfA1 VAL 41 HB 0.03 0.08 0.13 -0.04 2.12 2.31 1pyfA1 VAL 41 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1pyfA1 VAL 41 HG23 0.00 0.03 -0.01 -0.04 0.95 0.92 1pyfA1 ARG 42 H 0.05 0.60 -0.06 -0.55 8.46 8.50 1pyfA1 ARG 42 HA 0.17 0.08 0.40 -0.75 4.34 4.23 1pyfA1 ARG 42 HB2 0.15 0.02 0.10 -0.04 1.90 2.14 1pyfA1 ARG 42 HB3 0.09 -0.00 0.17 -0.04 1.80 2.01 1pyfA1 ARG 42 HG2 0.16 -0.02 -0.19 -0.04 1.67 1.58 1pyfA1 ARG 42 HG3 0.30 0.04 0.00 -0.04 1.67 1.97 1pyfA1 ARG 42 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 1pyfA1 ARG 42 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.19 1pyfA1 GLU 43 H 0.03 0.71 -0.13 -0.55 8.60 8.67 1pyfA1 GLU 43 HA 0.03 0.03 0.46 -0.75 4.29 4.06 1pyfA1 GLU 43 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1pyfA1 GLU 43 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1pyfA1 GLU 43 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1pyfA1 GLU 43 HG3 0.02 -0.15 -0.01 -0.04 2.34 2.16 1pyfA1 ALA 44 H -0.02 0.51 -0.22 -0.55 8.40 8.12 1pyfA1 ALA 44 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 1pyfA1 ALA 44 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1pyfA1 ILE 45 H -0.16 0.51 -0.10 -0.55 8.25 7.95 1pyfA1 ILE 45 HA -0.21 0.27 0.44 -0.75 4.18 3.93 1pyfA1 ILE 45 HB -0.78 0.03 0.11 -0.04 1.89 1.21 1pyfA1 ILE 45 HG12 -0.30 0.10 -0.02 -0.04 1.49 1.23 1pyfA1 ILE 45 HG13 -0.24 -0.00 0.02 -0.04 1.21 0.95 1pyfA1 ILE 45 HG23 -0.84 0.00 -0.11 -0.04 0.93 -0.06 1pyfA1 ILE 45 HD13 -0.44 -0.04 -0.13 -0.04 0.88 0.23 1pyfA1 ARG 46 H -0.06 0.51 -0.14 -0.55 8.46 8.21 1pyfA1 ARG 46 HA 0.04 0.02 0.36 -0.75 4.34 4.01 1pyfA1 ARG 46 HB2 0.04 0.01 0.16 -0.04 1.90 2.06 1pyfA1 ARG 46 HB3 0.04 -0.07 -0.00 -0.04 1.80 1.72 1pyfA1 ARG 46 HG2 0.32 0.00 0.04 -0.04 1.67 1.99 1pyfA1 ARG 46 HG3 0.20 0.02 -0.02 -0.04 1.67 1.83 1pyfA1 ARG 46 HD2 0.07 -0.08 -0.01 -0.04 3.22 3.16 1pyfA1 ARG 46 HD3 0.07 -0.00 0.02 -0.04 3.22 3.26 1pyfA1 ASN 47 H -0.06 0.46 -0.38 -0.55 8.53 7.99 1pyfA1 ASN 47 HA -0.07 0.10 0.78 -0.75 4.76 4.82 1pyfA1 ASN 47 HB2 -0.06 0.10 0.12 -0.04 2.88 3.01 1pyfA1 ASN 47 HB3 -0.08 -0.06 0.19 -0.04 2.79 2.79 1pyfA1 ASN 47 HD21 -0.00 -0.16 -0.02 -0.04 7.03 6.81 1pyfA1 ASN 47 HD22 -0.02 0.62 0.13 -0.04 7.74 8.43 1pyfA1 GLY 48 H -0.14 0.50 -0.38 -0.55 8.43 7.86 1pyfA1 GLY 48 HA2 -0.19 0.02 0.28 -0.51 4.01 3.61 1pyfA1 GLY 48 HA3 -0.38 0.09 0.58 -0.51 4.01 3.79 1pyfA1 VAL 49 H -0.16 0.40 -0.08 -0.55 8.24 7.85 1pyfA1 VAL 49 HA 0.05 0.10 0.58 -0.75 4.13 4.10 1pyfA1 VAL 49 HB -0.05 -0.04 -0.16 -0.04 2.12 1.82 1pyfA1 VAL 49 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 1pyfA1 VAL 49 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 1pyfA1 THR 50 H 0.11 0.15 0.21 -0.55 8.28 8.20 1pyfA1 THR 50 HA -0.02 0.30 0.65 -0.75 4.39 4.57 1pyfA1 THR 50 HB 0.06 -0.02 0.22 -0.04 4.32 4.54 1pyfA1 THR 50 HG23 0.02 0.06 0.11 -0.04 1.22 1.38 1pyfA1 LEU 52 HA 0.00 -0.07 0.31 -0.75 4.35 3.84 1pyfA1 LEU 52 HB2 -0.01 -0.03 0.16 -0.04 1.64 1.72 1pyfA1 LEU 52 HB3 -0.01 -0.10 -0.06 -0.04 1.64 1.44 1pyfA1 LEU 52 HG -0.04 0.17 -0.46 -0.04 1.64 1.27 1pyfA1 LEU 52 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1pyfA1 LEU 52 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.65 1pyfA1 ASP 53 H 0.02 0.55 0.28 -0.55 8.40 8.70 1pyfA1 ASP 53 HA 0.00 0.22 0.88 -0.75 4.63 4.98 1pyfA1 ASP 53 HB2 0.01 0.07 -0.06 -0.04 2.71 2.69 1pyfA1 ASP 53 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 1pyfA1 THR 54 H -0.04 0.76 0.31 -0.55 8.28 8.76 1pyfA1 THR 54 HA 0.25 0.00 0.69 -0.75 4.39 4.58 1pyfA1 THR 54 HB 0.05 0.09 -0.19 -0.04 4.32 4.23 1pyfA1 THR 54 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.12 1pyfA1 ALA 55 H -0.25 0.30 0.18 -0.55 8.40 8.08 1pyfA1 ALA 55 HA -0.34 -0.03 0.67 -0.75 4.34 3.89 1pyfA1 ALA 55 HB3 -0.99 0.02 -0.14 -0.04 1.41 0.26 1pyfA1 TYR 56 H 0.01 0.60 0.30 -0.55 8.29 8.66 1pyfA1 TYR 56 HA -0.06 0.10 0.39 -0.75 4.56 4.24 1pyfA1 TYR 56 HB2 0.02 0.14 0.21 -0.04 3.06 3.38 1pyfA1 TYR 56 HB3 0.01 -0.13 0.23 -0.04 2.98 3.05 1pyfA1 TYR 56 HD2 -0.01 -0.04 -0.04 -0.04 7.15 7.02 1pyfA1 TYR 56 HE2 0.07 0.07 -0.16 -0.04 6.85 6.79 1pyfA1 ILE 57 H -0.17 0.10 -0.13 -0.55 8.25 7.50 1pyfA1 ILE 57 HA -0.59 0.09 0.31 -0.75 4.18 3.24 1pyfA1 ILE 57 HB -1.10 -0.04 0.05 -0.04 1.89 0.76 1pyfA1 ILE 57 HG12 -0.46 0.05 -0.04 -0.04 1.49 0.99 1pyfA1 ILE 57 HG13 -0.25 -0.03 0.04 -0.04 1.21 0.94 1pyfA1 ILE 57 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.64 1pyfA1 ILE 57 HD13 -0.78 0.01 -0.01 -0.04 0.88 0.06 1pyfA1 TYR 58 H -0.27 0.29 -0.63 -0.55 8.29 7.13 1pyfA1 TYR 58 HA -0.09 0.06 0.50 -0.75 4.56 4.29 1pyfA1 TYR 58 HB2 -0.06 0.04 0.19 -0.04 3.06 3.19 1pyfA1 TYR 58 HB3 -0.04 0.11 0.03 -0.04 2.98 3.03 1pyfA1 TYR 58 HD2 -0.04 0.02 -0.18 -0.04 7.15 6.91 1pyfA1 TYR 58 HE2 -0.01 0.09 -0.17 -0.04 6.85 6.72 1pyfA1 GLY 59 H -0.00 0.24 0.31 -0.55 8.43 8.44 1pyfA1 GLY 59 HA2 -0.01 -0.16 0.46 -0.51 4.01 3.80 1pyfA1 GLY 59 HA3 -0.03 0.27 0.66 -0.51 4.01 4.40 1pyfA1 ILE 60 H -0.24 0.22 -0.51 -0.55 8.25 7.18 1pyfA1 ILE 60 HA -0.91 0.04 0.23 -0.75 4.18 2.79 1pyfA1 ILE 60 HB -0.03 0.16 0.09 -0.04 1.89 2.08 1pyfA1 ILE 60 HG12 -0.04 -0.17 -0.23 -0.04 1.49 1.01 1pyfA1 ILE 60 HG13 0.11 0.04 -0.07 -0.04 1.21 1.24 1pyfA1 ILE 60 HG23 0.04 -0.01 0.06 -0.04 0.93 0.98 1pyfA1 ILE 60 HD13 -0.04 0.00 -0.00 -0.04 0.88 0.80 1pyfA1 GLY 61 H -0.26 0.40 -0.13 -0.55 8.43 7.89 1pyfA1 GLY 61 HA2 0.11 -0.05 0.34 -0.51 4.01 3.89 1pyfA1 GLY 61 HA3 0.11 0.25 0.80 -0.51 4.01 4.67 1pyfA1 ARG 62 H -0.01 0.35 -0.42 -0.55 8.46 7.83 1pyfA1 ARG 62 HA 0.04 0.07 0.31 -0.75 4.34 4.01 1pyfA1 ARG 62 HB2 0.07 0.11 0.16 -0.04 1.90 2.20 1pyfA1 ARG 62 HB3 0.01 0.12 0.25 -0.04 1.80 2.14 1pyfA1 ARG 62 HG2 0.15 -0.05 0.09 -0.04 1.67 1.82 1pyfA1 ARG 62 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.57 1pyfA1 ARG 62 HD2 0.06 -0.01 0.09 -0.04 3.22 3.32 1pyfA1 ARG 62 HD3 0.08 0.05 0.04 -0.04 3.22 3.35 1pyfA1 SER 63 H 0.02 0.43 -0.00 -0.55 8.46 8.36 1pyfA1 SER 63 HA 0.02 0.19 0.45 -0.75 4.49 4.40 1pyfA1 SER 63 HB2 0.09 0.00 0.05 -0.04 3.95 4.06 1pyfA1 SER 63 HB3 0.10 -0.10 0.14 -0.04 3.93 4.04 1pyfA1 GLU 64 H 0.03 0.09 -0.23 -0.55 8.60 7.95 1pyfA1 GLU 64 HA 0.03 0.05 0.35 -0.75 4.29 3.96 1pyfA1 GLU 64 HB2 0.06 0.10 0.04 -0.04 2.09 2.25 1pyfA1 GLU 64 HB3 0.04 0.09 -0.12 -0.04 1.99 1.95 1pyfA1 GLU 64 HG2 0.02 0.08 -0.06 -0.04 2.34 2.33 1pyfA1 GLU 64 HG3 0.01 -0.14 -0.07 -0.04 2.34 2.10 1pyfA1 GLU 65 H 0.04 0.33 -0.22 -0.55 8.60 8.20 1pyfA1 GLU 65 HA 0.03 0.41 0.42 -0.75 4.29 4.40 1pyfA1 GLU 65 HB2 0.04 -0.01 0.13 -0.04 2.09 2.22 1pyfA1 GLU 65 HB3 0.04 -0.04 0.03 -0.04 1.99 1.99 1pyfA1 GLU 65 HG2 0.05 0.09 0.08 -0.04 2.34 2.51 1pyfA1 GLU 65 HG3 0.06 0.12 0.05 -0.04 2.34 2.52 1pyfA1 LEU 66 H 0.03 0.55 -0.14 -0.55 8.37 8.27 1pyfA1 LEU 66 HA 0.03 0.03 0.42 -0.75 4.35 4.08 1pyfA1 LEU 66 HB2 0.02 0.11 0.08 -0.04 1.64 1.81 1pyfA1 LEU 66 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.52 1pyfA1 LEU 66 HG 0.04 0.19 0.05 -0.04 1.64 1.87 1pyfA1 LEU 66 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 1pyfA1 LEU 66 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1pyfA1 ILE 67 H 0.03 0.60 -0.10 -0.55 8.25 8.23 1pyfA1 ILE 67 HA 0.02 -0.03 0.40 -0.75 4.18 3.83 1pyfA1 ILE 67 HB 0.02 0.06 0.12 -0.04 1.89 2.05 1pyfA1 ILE 67 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1pyfA1 ILE 67 HG13 0.02 0.01 0.03 -0.04 1.21 1.23 1pyfA1 ILE 67 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1pyfA1 ILE 67 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 1pyfA1 GLY 68 H 0.02 0.52 -0.21 -0.55 8.43 8.22 1pyfA1 GLY 68 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 1pyfA1 GLY 68 HA3 0.02 0.20 0.35 -0.51 4.01 4.06 1pyfA1 GLU 69 H 0.03 0.36 -0.27 -0.55 8.60 8.17 1pyfA1 GLU 69 HA 0.03 0.05 0.48 -0.75 4.29 4.09 1pyfA1 GLU 69 HB2 0.03 0.10 0.18 -0.04 2.09 2.35 1pyfA1 GLU 69 HB3 0.03 -0.10 0.02 -0.04 1.99 1.89 1pyfA1 GLU 69 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1pyfA1 GLU 69 HG3 0.03 0.31 0.09 -0.04 2.34 2.72 1pyfA1 VAL 70 H 0.05 0.45 -0.12 -0.55 8.24 8.08 1pyfA1 VAL 70 HA 0.08 -0.01 0.46 -0.75 4.13 3.91 1pyfA1 VAL 70 HB 0.08 0.14 0.13 -0.04 2.12 2.42 1pyfA1 VAL 70 HG13 0.24 -0.03 -0.14 -0.04 0.97 1.00 1pyfA1 VAL 70 HG23 0.06 0.02 0.09 -0.04 0.95 1.08 1pyfA1 LEU 71 H 0.07 0.56 -0.20 -0.55 8.37 8.25 1pyfA1 LEU 71 HA 0.17 -0.03 0.27 -0.75 4.35 4.01 1pyfA1 LEU 71 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 1pyfA1 LEU 71 HB3 0.04 0.11 -0.01 -0.04 1.64 1.74 1pyfA1 LEU 71 HG 0.02 -0.06 -0.05 -0.04 1.64 1.50 1pyfA1 LEU 71 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1pyfA1 LEU 71 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1pyfA1 ARG 72 H 0.05 0.36 -0.39 -0.55 8.46 7.92 1pyfA1 ARG 72 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1pyfA1 ARG 72 HB2 0.01 0.13 0.07 -0.04 1.90 2.07 1pyfA1 ARG 72 HB3 0.00 -0.11 0.05 -0.04 1.80 1.70 1pyfA1 ARG 72 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 1pyfA1 ARG 72 HG3 0.02 0.25 0.17 -0.04 1.67 2.07 1pyfA1 ARG 72 HD2 0.01 -0.10 0.05 -0.04 3.22 3.13 1pyfA1 ARG 72 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1pyfA1 GLU 73 H 0.03 0.51 -0.43 -0.55 8.60 8.16 1pyfA1 GLU 73 HA -0.16 0.00 0.54 -0.75 4.29 3.92 1pyfA1 GLU 73 HB2 -0.43 0.13 0.05 -0.04 2.09 1.79 1pyfA1 GLU 73 HB3 -0.46 -0.12 0.12 -0.04 1.99 1.50 1pyfA1 GLU 73 HG2 -0.10 -0.09 0.02 -0.04 2.34 2.13 1pyfA1 GLU 73 HG3 -0.03 0.11 0.08 -0.04 2.34 2.45 1pyfA1 PHE 74 H 0.13 0.58 -0.29 -0.55 8.34 8.21 1pyfA1 PHE 74 HA 0.00 0.12 0.83 -0.75 4.62 4.82 1pyfA1 PHE 74 HB2 -0.00 0.08 -0.07 -0.04 3.15 3.12 1pyfA1 PHE 74 HB3 0.00 -0.10 0.09 -0.04 3.06 3.01 1pyfA1 PHE 74 HD2 -0.00 0.07 -0.08 -0.04 7.28 7.22 1pyfA1 PHE 74 HE2 -0.01 -0.06 -0.06 -0.04 7.38 7.22 1pyfA1 PHE 74 HZ -0.01 -0.03 0.01 -0.04 7.32 7.26 1pyfA1 ASN 75 H 0.20 0.16 0.12 -0.55 8.53 8.47 1pyfA1 ASN 75 HA 0.07 0.15 0.74 -0.75 4.76 4.97 1pyfA1 ASN 75 HB2 0.08 -0.00 0.14 -0.04 2.88 3.05 1pyfA1 ASN 75 HB3 0.06 -0.06 0.04 -0.04 2.79 2.79 1pyfA1 ASN 75 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 1pyfA1 ASN 75 HD22 0.06 0.02 0.04 -0.04 7.74 7.82 1pyfA1 ARG 76 H 0.07 0.18 0.17 -0.55 8.46 8.32 1pyfA1 ARG 76 HA 0.04 0.13 0.25 -0.75 4.34 4.01 1pyfA1 ARG 76 HB2 0.03 0.08 0.13 -0.04 1.90 2.11 1pyfA1 ARG 76 HB3 0.10 -0.07 0.15 -0.04 1.80 1.93 1pyfA1 ARG 76 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.54 1pyfA1 ARG 76 HG3 0.04 0.05 -0.22 -0.04 1.67 1.49 1pyfA1 ARG 76 HD2 -0.09 0.02 0.07 -0.04 3.22 3.18 1pyfA1 ARG 76 HD3 -0.10 0.03 0.02 -0.04 3.22 3.13 1pyfA1 GLU 77 H 0.09 0.01 -0.15 -0.55 8.60 8.01 1pyfA1 GLU 77 HA 0.18 0.19 0.44 -0.75 4.29 4.34 1pyfA1 GLU 77 HB2 0.06 -0.05 0.04 -0.04 2.09 2.09 1pyfA1 GLU 77 HB3 0.06 0.05 0.09 -0.04 1.99 2.15 1pyfA1 GLU 77 HG2 0.15 -0.08 0.00 -0.04 2.34 2.37 1pyfA1 GLU 77 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1pyfA1 ASP 78 H 0.06 0.41 -0.41 -0.55 8.40 7.90 1pyfA1 ASP 78 HA 0.03 0.08 0.55 -0.75 4.63 4.53 1pyfA1 ASP 78 HB2 0.04 0.12 0.09 -0.04 2.71 2.92 1pyfA1 ASP 78 HB3 0.00 0.02 0.12 -0.04 2.70 2.81 1pyfA1 VAL 79 H 0.03 0.38 -0.27 -0.55 8.24 7.82 1pyfA1 VAL 79 HA -0.03 0.24 0.94 -0.75 4.13 4.53 1pyfA1 VAL 79 HB -0.03 0.00 0.01 -0.04 2.12 2.07 1pyfA1 VAL 79 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 1pyfA1 VAL 79 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.61 1pyfA1 VAL 80 H -0.00 0.85 0.24 -0.55 8.24 8.77 1pyfA1 VAL 80 HA 0.04 0.07 0.84 -0.75 4.13 4.32 1pyfA1 VAL 80 HB 0.02 -0.00 0.01 -0.04 2.12 2.10 1pyfA1 VAL 80 HG13 0.02 -0.04 -0.27 -0.04 0.97 0.65 1pyfA1 VAL 80 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1pyfA1 ILE 81 H -0.01 0.08 0.13 -0.55 8.25 7.89 1pyfA1 ILE 81 HA -0.01 0.42 0.99 -0.75 4.18 4.82 1pyfA1 ILE 81 HB -0.07 -0.13 0.16 -0.04 1.89 1.81 1pyfA1 ILE 81 HG12 -0.04 -0.01 -0.06 -0.04 1.49 1.34 1pyfA1 ILE 81 HG13 -0.05 0.04 -0.28 -0.04 1.21 0.87 1pyfA1 ILE 81 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1pyfA1 ILE 81 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 1pyfA1 ALA 82 H 0.00 0.82 0.38 -0.55 8.40 9.06 1pyfA1 ALA 82 HA 0.01 0.29 1.00 -0.75 4.34 4.88 1pyfA1 ALA 82 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.42 1pyfA1 THR 83 H -0.08 0.60 0.39 -0.55 8.28 8.64 1pyfA1 THR 83 HA -0.17 0.28 0.60 -0.75 4.39 4.35 1pyfA1 THR 83 HB -0.06 0.10 -0.25 -0.04 4.32 4.07 1pyfA1 THR 83 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 1pyfA1 LYS 84 H -0.34 0.08 0.25 -0.55 8.42 7.86 1pyfA1 LYS 84 HA -0.75 0.30 0.99 -0.75 4.32 4.11 1pyfA1 LYS 84 HB2 -0.53 -0.19 -0.07 -0.04 1.87 1.03 1pyfA1 LYS 84 HB3 -0.37 0.05 -0.07 -0.04 1.79 1.36 1pyfA1 LYS 84 HG2 -0.35 0.16 -0.53 -0.04 1.46 0.70 1pyfA1 LYS 84 HG3 -0.49 0.24 -0.14 -0.04 1.46 1.03 1pyfA1 LYS 84 HD2 -1.51 -0.13 -0.14 -0.04 1.69 -0.13 1pyfA1 LYS 84 HD3 -0.96 0.02 -0.20 -0.04 1.68 0.50 1pyfA1 LYS 84 HE2 -0.70 -0.02 -0.16 -0.04 2.99 2.06 1pyfA1 LYS 84 HE3 -0.93 0.06 -0.21 -0.04 2.99 1.88 1pyfA1 ALA 85 H -0.06 0.64 0.41 -0.55 8.40 8.84 1pyfA1 ALA 85 HA 0.24 -0.04 0.78 -0.75 4.34 4.57 1pyfA1 ALA 85 HB3 0.30 0.07 -0.01 -0.04 1.41 1.72 1pyfA1 ALA 86 H 0.44 0.13 0.18 -0.55 8.40 8.60 1pyfA1 ALA 86 HA 0.39 0.28 0.43 -0.75 4.34 4.69 1pyfA1 ALA 86 HB3 0.07 0.03 0.16 -0.04 1.41 1.63 1pyfA1 HIS 87 H 0.59 -0.01 0.13 -0.55 8.41 8.58 1pyfA1 HIS 87 HA 0.22 0.17 0.42 -0.75 4.63 4.68 1pyfA1 HIS 87 HB2 -0.04 -0.04 0.06 -0.04 3.26 3.20 1pyfA1 HIS 87 HB3 -0.58 0.07 -0.07 -0.04 3.20 2.58 1pyfA1 HIS 87 HD2 -0.22 0.06 -0.09 -0.04 6.97 6.68 1pyfA1 HIS 87 HE1 -0.28 0.04 -0.13 -0.04 7.75 7.34 1pyfA1 ARG 88 H 0.20 0.52 0.37 -0.55 8.46 9.00 1pyfA1 ARG 88 HA 0.31 0.11 0.85 -0.75 4.34 4.87 1pyfA1 ARG 88 HB2 -0.44 0.01 -0.07 -0.04 1.90 1.36 1pyfA1 ARG 88 HB3 -0.08 0.01 0.08 -0.04 1.80 1.77 1pyfA1 ARG 88 HG2 0.05 0.18 -0.22 -0.04 1.67 1.64 1pyfA1 ARG 88 HG3 0.10 -0.01 0.01 -0.04 1.67 1.73 1pyfA1 ARG 88 HD2 -0.31 -0.07 -0.08 -0.04 3.22 2.72 1pyfA1 ARG 88 HD3 -0.07 -0.01 -0.09 -0.04 3.22 3.02 1pyfA1 LYS 89 H 0.32 0.13 0.12 -0.55 8.42 8.43 1pyfA1 LYS 89 HA -0.05 0.18 0.48 -0.75 4.32 4.17 1pyfA1 LYS 89 HB2 0.18 -0.01 0.08 -0.04 1.87 2.07 1pyfA1 LYS 89 HB3 0.11 -0.04 0.12 -0.04 1.79 1.95 1pyfA1 LYS 89 HG2 -0.04 -0.07 -0.24 -0.04 1.46 1.07 1pyfA1 LYS 89 HG3 -0.21 0.12 -0.06 -0.04 1.46 1.27 1pyfA1 LYS 89 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1pyfA1 LYS 89 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1pyfA1 LYS 89 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1pyfA1 LYS 89 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1pyfA1 GLN 90 H -0.15 0.67 0.13 -0.55 8.47 8.57 1pyfA1 GLN 90 HA -0.03 0.09 0.67 -0.75 4.36 4.34 1pyfA1 GLN 90 HB2 -0.04 -0.04 -0.11 -0.04 2.15 1.91 1pyfA1 GLN 90 HB3 -0.05 -0.04 -0.07 -0.04 2.02 1.82 1pyfA1 GLN 90 HG2 -0.01 0.14 -0.07 -0.04 2.40 2.42 1pyfA1 GLN 90 HG3 -0.03 -0.06 -0.12 -0.04 2.39 2.14 1pyfA1 GLN 90 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1pyfA1 GLN 90 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 1pyfA1 GLY 91 H -0.04 0.16 0.06 -0.55 8.43 8.06 1pyfA1 GLY 91 HA2 -0.05 0.05 0.35 -0.51 4.01 3.85 1pyfA1 GLY 91 HA3 -0.06 0.04 0.55 -0.51 4.01 4.03 1pyfA1 ASN 92 H -0.09 0.12 0.18 -0.55 8.53 8.20 1pyfA1 ASN 92 HA -0.13 0.26 0.97 -0.75 4.76 5.11 1pyfA1 ASN 92 HB2 -0.06 -0.05 0.08 -0.04 2.88 2.80 1pyfA1 ASN 92 HB3 -0.07 0.01 0.15 -0.04 2.79 2.83 1pyfA1 ASN 92 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.94 1pyfA1 ASN 92 HD22 -0.05 -0.06 -0.16 -0.04 7.74 7.44 1pyfA1 ASP 93 H -0.19 0.37 -0.18 -0.55 8.40 7.85 1pyfA1 ASP 93 HA -0.33 0.18 0.64 -0.75 4.63 4.37 1pyfA1 ASP 93 HB2 -0.09 0.02 -0.05 -0.04 2.71 2.54 1pyfA1 ASP 93 HB3 -0.10 0.07 0.12 -0.04 2.70 2.74 1pyfA1 PHE 94 H 0.01 0.23 0.20 -0.55 8.34 8.22 1pyfA1 PHE 94 HA -0.02 0.28 0.94 -0.75 4.62 5.06 1pyfA1 PHE 94 HB2 -0.04 -0.03 -0.05 -0.04 3.15 2.99 1pyfA1 PHE 94 HB3 0.04 -0.06 -0.01 -0.04 3.06 2.98 1pyfA1 PHE 94 HD2 0.09 -0.03 -0.42 -0.04 7.28 6.88 1pyfA1 PHE 94 HE2 0.12 0.03 -0.12 -0.04 7.38 7.36 1pyfA1 PHE 94 HZ 0.03 0.03 -0.09 -0.04 7.32 7.24 1pyfA1 VAL 95 H 0.06 0.59 0.34 -0.55 8.24 8.67 1pyfA1 VAL 95 HA -0.28 0.15 0.77 -0.75 4.13 4.02 1pyfA1 VAL 95 HB -0.08 0.02 0.02 -0.04 2.12 2.04 1pyfA1 VAL 95 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.78 1pyfA1 VAL 95 HG23 -0.08 0.05 0.08 -0.04 0.95 0.96 1pyfA1 PHE 96 H -0.22 0.13 0.14 -0.55 8.34 7.83 1pyfA1 PHE 96 HA -0.14 0.28 0.80 -0.75 4.62 4.80 1pyfA1 PHE 96 HB2 -0.09 -0.04 0.02 -0.04 3.15 2.99 1pyfA1 PHE 96 HB3 -0.06 0.06 -0.25 -0.04 3.06 2.77 1pyfA1 PHE 96 HD2 -0.25 0.05 -0.22 -0.04 7.28 6.81 1pyfA1 PHE 96 HE2 -0.97 -0.02 -0.11 -0.04 7.38 6.25 1pyfA1 PHE 96 HZ -1.45 0.01 -0.10 -0.04 7.32 5.75 1pyfA1 ASP 97 H -0.02 0.62 0.26 -0.55 8.40 8.70 1pyfA1 ASP 97 HA -0.09 0.00 0.83 -0.75 4.63 4.62 1pyfA1 ASP 97 HB2 -0.48 0.07 -0.16 -0.04 2.71 2.10 1pyfA1 ASP 97 HB3 -1.52 0.09 0.08 -0.04 2.70 1.30 1pyfA1 ASN 98 H 0.03 0.07 0.13 -0.55 8.53 8.22 1pyfA1 ASN 98 HA 0.21 0.32 0.94 -0.75 4.76 5.47 1pyfA1 ASN 98 HB2 0.08 -0.07 0.05 -0.04 2.88 2.90 1pyfA1 ASN 98 HB3 0.14 0.06 0.18 -0.04 2.79 3.13 1pyfA1 ASN 98 HD21 0.09 0.44 0.03 -0.04 7.03 7.54 1pyfA1 ASN 98 HD22 0.15 0.24 -0.42 -0.04 7.74 7.67 1pyfA1 SER 99 H 0.08 0.00 -0.02 -0.55 8.46 7.98 1pyfA1 SER 99 HA 0.08 0.15 0.38 -0.75 4.49 4.35 1pyfA1 SER 99 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 1pyfA1 SER 99 HB3 0.06 0.02 0.12 -0.04 3.93 4.10 1pyfA1 PRO 100 HA 0.06 0.16 0.46 -0.51 4.44 4.61 1pyfA1 PRO 100 HB2 0.04 -0.03 0.11 -0.04 2.28 2.36 1pyfA1 PRO 100 HB3 0.03 0.12 0.09 -0.04 2.02 2.23 1pyfA1 PRO 100 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 1pyfA1 PRO 100 HG3 0.05 0.16 -0.10 -0.04 2.03 2.11 1pyfA1 PRO 100 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 1pyfA1 PRO 100 HD3 0.07 0.11 0.17 -0.04 3.65 3.96 1pyfA1 ASP 101 H 0.07 0.11 -0.12 -0.55 8.40 7.91 1pyfA1 ASP 101 HA 0.02 0.15 0.32 -0.75 4.63 4.36 1pyfA1 ASP 101 HB2 0.07 -0.05 0.02 -0.04 2.71 2.71 1pyfA1 ASP 101 HB3 0.04 0.06 0.00 -0.04 2.70 2.75 1pyfA1 PHE 102 H 0.21 0.04 -0.37 -0.55 8.34 7.67 1pyfA1 PHE 102 HA 0.01 0.08 0.36 -0.75 4.62 4.32 1pyfA1 PHE 102 HB2 0.04 -0.04 0.01 -0.04 3.15 3.12 1pyfA1 PHE 102 HB3 0.05 0.05 -0.05 -0.04 3.06 3.07 1pyfA1 PHE 102 HD2 0.06 0.04 -0.17 -0.04 7.28 7.17 1pyfA1 PHE 102 HE2 0.07 -0.05 -0.07 -0.04 7.38 7.29 1pyfA1 PHE 102 HZ 0.06 0.15 -0.23 -0.04 7.32 7.25 1pyfA1 LEU 103 H 0.15 0.54 -0.20 -0.55 8.37 8.32 1pyfA1 LEU 103 HA -0.05 -0.01 0.33 -0.75 4.35 3.88 1pyfA1 LEU 103 HB2 0.06 0.10 0.02 -0.04 1.64 1.78 1pyfA1 LEU 103 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 1pyfA1 LEU 103 HG 0.26 -0.01 -0.20 -0.04 1.64 1.65 1pyfA1 LEU 103 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.01 1pyfA1 LEU 103 HD23 0.32 -0.01 -0.03 -0.04 0.89 1.12 1pyfA1 LYS 104 H -0.04 0.47 -0.21 -0.55 8.42 8.08 1pyfA1 LYS 104 HA -0.16 0.11 0.45 -0.75 4.32 3.96 1pyfA1 LYS 104 HB2 -0.05 0.01 0.11 -0.04 1.87 1.91 1pyfA1 LYS 104 HB3 -0.07 -0.01 -0.00 -0.04 1.79 1.67 1pyfA1 LYS 104 HG2 -0.07 0.10 -0.01 -0.04 1.46 1.45 1pyfA1 LYS 104 HG3 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1pyfA1 LYS 104 HD2 -0.01 -0.09 -0.06 -0.04 1.69 1.50 1pyfA1 LYS 104 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1pyfA1 LYS 104 HE2 -0.03 0.16 0.07 -0.04 2.99 3.15 1pyfA1 LYS 104 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1pyfA1 LYS 105 H -0.12 0.50 -0.17 -0.55 8.42 8.08 1pyfA1 LYS 105 HA -0.10 0.05 0.47 -0.75 4.32 3.99 1pyfA1 LYS 105 HB2 -0.07 0.03 0.11 -0.04 1.87 1.91 1pyfA1 LYS 105 HB3 -0.18 0.05 0.13 -0.04 1.79 1.75 1pyfA1 LYS 105 HG2 -0.13 -0.03 -0.17 -0.04 1.46 1.09 1pyfA1 LYS 105 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 1pyfA1 LYS 105 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.62 1pyfA1 LYS 105 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1pyfA1 LYS 105 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1pyfA1 LYS 105 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1pyfA1 SER 106 H -0.34 0.55 -0.24 -0.55 8.46 7.88 1pyfA1 SER 106 HA -0.25 -0.01 0.45 -0.75 4.49 3.93 1pyfA1 SER 106 HB2 -0.21 0.14 0.10 -0.04 3.95 3.94 1pyfA1 SER 106 HB3 -0.04 -0.11 -0.02 -0.04 3.93 3.71 1pyfA1 VAL 107 H -0.30 0.48 -0.29 -0.55 8.24 7.57 1pyfA1 VAL 107 HA -0.37 -0.00 0.43 -0.75 4.13 3.43 1pyfA1 VAL 107 HB -0.31 0.14 0.12 -0.04 2.12 2.03 1pyfA1 VAL 107 HG13 -0.22 0.00 -0.24 -0.04 0.97 0.47 1pyfA1 VAL 107 HG23 -1.22 0.03 -0.03 -0.04 0.95 -0.30 1pyfA1 ASP 108 H -0.14 0.48 -0.12 -0.55 8.40 8.07 1pyfA1 ASP 108 HA -0.06 0.08 0.36 -0.75 4.63 4.25 1pyfA1 ASP 108 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 1pyfA1 ASP 108 HB3 -0.04 -0.04 -0.04 -0.04 2.70 2.53 1pyfA1 GLU 109 H -0.08 0.55 -0.17 -0.55 8.60 8.35 1pyfA1 GLU 109 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1pyfA1 GLU 109 HB2 -0.09 0.03 0.10 -0.04 2.09 2.10 1pyfA1 GLU 109 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1pyfA1 GLU 109 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.24 1pyfA1 GLU 109 HG3 -0.07 0.17 0.06 -0.04 2.34 2.46 1pyfA1 SER 110 H 0.00 0.53 -0.27 -0.55 8.46 8.18 1pyfA1 SER 110 HA 0.07 -0.06 0.43 -0.75 4.49 4.18 1pyfA1 SER 110 HB2 0.20 -0.04 0.09 -0.04 3.95 4.16 1pyfA1 SER 110 HB3 0.16 0.18 0.13 -0.04 3.93 4.37 1pyfA1 LEU 111 H 0.01 0.55 -0.20 -0.55 8.37 8.18 1pyfA1 LEU 111 HA 0.01 0.00 0.25 -0.75 4.35 3.86 1pyfA1 LEU 111 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 1pyfA1 LEU 111 HB3 -0.00 0.16 0.02 -0.04 1.64 1.78 1pyfA1 LEU 111 HG -0.01 0.09 -0.03 -0.04 1.64 1.64 1pyfA1 LEU 111 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1pyfA1 LEU 111 HD23 0.00 -0.00 -0.38 -0.04 0.89 0.47 1pyfA1 LYS 112 H 0.01 0.36 -0.31 -0.55 8.42 7.93 1pyfA1 LYS 112 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1pyfA1 LYS 112 HB2 0.01 0.08 0.15 -0.04 1.87 2.08 1pyfA1 LYS 112 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1pyfA1 LYS 112 HG2 -0.00 0.19 0.07 -0.04 1.46 1.68 1pyfA1 LYS 112 HG3 0.00 -0.08 0.01 -0.04 1.46 1.34 1pyfA1 LYS 112 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1pyfA1 LYS 112 HD3 0.01 0.04 -0.04 -0.04 1.68 1.64 1pyfA1 LYS 112 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1pyfA1 LYS 112 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1pyfA1 ARG 113 H 0.03 0.45 -0.12 -0.55 8.46 8.27 1pyfA1 ARG 113 HA 0.04 0.02 0.41 -0.75 4.34 4.05 1pyfA1 ARG 113 HB2 0.06 0.03 0.12 -0.04 1.90 2.08 1pyfA1 ARG 113 HB3 0.06 -0.09 -0.11 -0.04 1.80 1.62 1pyfA1 ARG 113 HG2 0.07 -0.03 0.03 -0.04 1.67 1.69 1pyfA1 ARG 113 HG3 0.06 0.13 0.06 -0.04 1.67 1.88 1pyfA1 ARG 113 HD2 0.11 0.08 0.11 -0.04 3.22 3.48 1pyfA1 ARG 113 HD3 0.15 -0.02 0.02 -0.04 3.22 3.33 1pyfA1 LEU 114 H 0.03 0.63 -0.14 -0.55 8.37 8.34 1pyfA1 LEU 114 HA 0.02 0.09 0.45 -0.75 4.35 4.15 1pyfA1 LEU 114 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.67 1pyfA1 LEU 114 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.51 1pyfA1 LEU 114 HG 0.03 -0.07 -0.04 -0.04 1.64 1.52 1pyfA1 LEU 114 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 1pyfA1 LEU 114 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 1pyfA1 ASN 115 H 0.01 0.22 -0.59 -0.55 8.53 7.63 1pyfA1 ASN 115 HA 0.01 -0.01 0.30 -0.75 4.76 4.31 1pyfA1 ASN 115 HB2 0.01 0.02 -0.13 -0.04 2.88 2.74 1pyfA1 ASN 115 HB3 0.01 0.17 0.07 -0.04 2.79 3.00 1pyfA1 ASN 115 HD21 0.01 -0.09 0.03 -0.04 7.03 6.95 1pyfA1 ASN 115 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1pyfA1 THR 116 H -0.01 0.47 0.06 -0.55 8.28 8.26 1pyfA1 THR 116 HA -0.01 0.10 0.66 -0.75 4.39 4.38 1pyfA1 THR 116 HB -0.06 0.16 -0.24 -0.04 4.32 4.14 1pyfA1 THR 116 HG23 -0.09 -0.02 -0.20 -0.04 1.22 0.86 1pyfA1 ASP 117 H 0.02 0.12 0.13 -0.55 8.40 8.12 1pyfA1 ASP 117 HA 0.04 0.19 0.84 -0.75 4.63 4.95 1pyfA1 ASP 117 HB2 0.08 0.02 0.09 -0.04 2.71 2.87 1pyfA1 ASP 117 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 1pyfA1 TYR 118 H -0.14 0.15 0.01 -0.55 8.29 7.76 1pyfA1 TYR 118 HA -0.00 0.30 0.60 -0.75 4.56 4.71 1pyfA1 TYR 118 HB2 -0.00 0.13 -0.05 -0.04 3.06 3.09 1pyfA1 TYR 118 HB3 -0.00 0.07 -0.12 -0.04 2.98 2.89 1pyfA1 TYR 118 HD2 0.01 -0.01 -0.35 -0.04 7.15 6.76 1pyfA1 TYR 118 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 1pyfA1 ILE 119 H 0.13 0.70 0.26 -0.55 8.25 8.79 1pyfA1 ILE 119 HA -0.07 0.09 0.71 -0.75 4.18 4.16 1pyfA1 ILE 119 HB 0.12 0.06 0.07 -0.04 1.89 2.11 1pyfA1 ILE 119 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 1pyfA1 ILE 119 HG13 0.01 0.05 -0.42 -0.04 1.21 0.81 1pyfA1 ILE 119 HG23 0.17 -0.04 -0.25 -0.04 0.93 0.77 1pyfA1 ILE 119 HD13 0.18 -0.03 -0.17 -0.04 0.88 0.82 1pyfA1 ASP 120 H 0.02 0.26 0.23 -0.55 8.40 8.37 1pyfA1 ASP 120 HA 0.18 0.12 0.61 -0.75 4.63 4.79 1pyfA1 ASP 120 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1pyfA1 ASP 120 HB3 0.07 -0.00 -0.02 -0.04 2.70 2.70 1pyfA1 LEU 121 H 0.02 0.53 0.19 -0.55 8.37 8.57 1pyfA1 LEU 121 HA -0.05 0.22 0.76 -0.75 4.35 4.53 1pyfA1 LEU 121 HB2 -0.09 0.08 -0.25 -0.04 1.64 1.34 1pyfA1 LEU 121 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1pyfA1 LEU 121 HG -0.57 -0.08 -0.43 -0.04 1.64 0.52 1pyfA1 LEU 121 HD13 -0.37 0.01 -0.41 -0.04 0.93 0.12 1pyfA1 LEU 121 HD23 -0.17 0.00 -0.23 -0.04 0.89 0.46 1pyfA1 PHE 122 H 0.00 0.62 0.26 -0.55 8.34 8.67 1pyfA1 PHE 122 HA -0.02 0.21 1.06 -0.75 4.62 5.11 1pyfA1 PHE 122 HB2 -0.03 0.01 -0.09 -0.04 3.15 2.99 1pyfA1 PHE 122 HB3 -0.05 0.04 0.13 -0.04 3.06 3.14 1pyfA1 PHE 122 HD2 -0.01 0.00 -0.22 -0.04 7.28 7.01 1pyfA1 PHE 122 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.19 1pyfA1 PHE 122 HZ -0.03 -0.09 -0.29 -0.04 7.32 6.87 1pyfA1 TYR 123 H -0.35 0.62 0.41 -0.55 8.29 8.42 1pyfA1 TYR 123 HA -0.11 0.31 1.06 -0.75 4.56 5.07 1pyfA1 TYR 123 HB2 -0.35 -0.11 -0.11 -0.04 3.06 2.45 1pyfA1 TYR 123 HB3 -0.22 0.05 -0.47 -0.04 2.98 2.30 1pyfA1 TYR 123 HD2 -0.25 0.09 -0.36 -0.04 7.15 6.59 1pyfA1 TYR 123 HE2 -0.17 0.02 -0.27 -0.04 6.85 6.39 1pyfA1 ILE 124 H 0.03 0.54 0.32 -0.55 8.25 8.59 1pyfA1 ILE 124 HA 0.19 0.16 0.78 -0.75 4.18 4.56 1pyfA1 ILE 124 HB 0.02 -0.06 0.25 -0.04 1.89 2.05 1pyfA1 ILE 124 HG12 0.20 0.01 0.04 -0.04 1.49 1.70 1pyfA1 ILE 124 HG13 0.11 0.11 0.06 -0.04 1.21 1.45 1pyfA1 ILE 124 HG23 0.32 -0.01 -0.04 -0.04 0.93 1.15 1pyfA1 ILE 124 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.95 1pyfA1 HIS 125 H 0.18 0.54 0.16 -0.55 8.41 8.74 1pyfA1 HIS 125 HA -0.22 0.06 0.20 -0.75 4.63 3.92 1pyfA1 HIS 125 HB2 0.00 -0.08 -0.13 -0.04 3.26 3.01 1pyfA1 HIS 125 HB3 0.15 -0.07 -0.18 -0.04 3.20 3.05 1pyfA1 HIS 125 HD2 -0.53 0.07 -0.01 -0.04 6.97 6.45 1pyfA1 HIS 125 HE1 -0.14 -0.06 -0.14 -0.04 7.75 7.37 1pyfA1 PHE 126 H 0.02 0.22 -0.04 -0.55 8.34 7.99 1pyfA1 PHE 126 HA -0.16 0.32 0.63 -0.75 4.62 4.65 1pyfA1 PHE 126 HB2 -1.96 -0.17 -0.10 -0.04 3.15 0.88 1pyfA1 PHE 126 HB3 -1.21 0.12 -0.01 -0.04 3.06 1.92 1pyfA1 PHE 126 HD2 -0.48 -0.07 -0.16 -0.04 7.28 6.53 1pyfA1 PHE 126 HE2 -0.29 -0.05 -0.08 -0.04 7.38 6.92 1pyfA1 PHE 126 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 1pyfA1 PRO 127 HA -0.18 0.02 0.59 -0.51 4.44 4.37 1pyfA1 PRO 127 HB2 -0.45 0.12 0.05 -0.04 2.28 1.97 1pyfA1 PRO 127 HB3 -1.48 -0.03 0.08 -0.04 2.02 0.55 1pyfA1 PRO 127 HG2 -0.12 -0.02 0.13 -0.04 2.03 1.98 1pyfA1 PRO 127 HG3 -0.24 0.01 0.16 -0.04 2.03 1.91 1pyfA1 PRO 127 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1pyfA1 PRO 127 HD3 0.10 0.24 -0.10 -0.04 3.65 3.85 1pyfA1 ASP 128 H -0.05 0.06 0.07 -0.55 8.40 7.94 1pyfA1 ASP 128 HA 0.08 0.20 0.70 -0.75 4.63 4.85 1pyfA1 ASP 128 HB2 0.02 0.11 0.08 -0.04 2.71 2.89 1pyfA1 ASP 128 HB3 0.05 -0.03 -0.30 -0.04 2.70 2.38 1pyfA1 GLU 129 H -0.10 0.11 0.15 -0.55 8.60 8.21 1pyfA1 GLU 129 HA -0.16 0.26 0.71 -0.75 4.29 4.34 1pyfA1 GLU 129 HB2 -0.21 0.03 0.06 -0.04 2.09 1.94 1pyfA1 GLU 129 HB3 -0.49 -0.04 0.16 -0.04 1.99 1.57 1pyfA1 GLU 129 HG2 -1.11 0.01 -0.28 -0.04 2.34 0.92 1pyfA1 GLU 129 HG3 -0.28 0.02 0.03 -0.04 2.34 2.07 1pyfA1 HIS 130 H -0.10 -0.03 0.06 -0.55 8.41 7.79 1pyfA1 HIS 130 HA -0.01 0.35 0.87 -0.75 4.63 5.09 1pyfA1 HIS 130 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 1pyfA1 HIS 130 HB3 -0.00 0.05 0.08 -0.04 3.20 3.29 1pyfA1 HIS 130 HD2 -0.00 0.06 -0.07 -0.04 6.97 6.92 1pyfA1 HIS 130 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1pyfA1 THR 131 H 0.03 -0.04 -0.15 -0.55 8.28 7.57 1pyfA1 THR 131 HA 0.06 0.22 0.64 -0.75 4.39 4.56 1pyfA1 THR 131 HB 0.05 -0.04 -0.06 -0.04 4.32 4.22 1pyfA1 THR 131 HG23 0.06 0.12 -0.21 -0.04 1.22 1.15 1pyfA1 PRO 132 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1pyfA1 PRO 132 HB2 0.04 -0.11 0.16 -0.04 2.28 2.32 1pyfA1 PRO 132 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1pyfA1 PRO 132 HG2 0.03 0.06 0.12 -0.04 2.03 2.20 1pyfA1 PRO 132 HG3 0.03 0.11 0.11 -0.04 2.03 2.24 1pyfA1 PRO 132 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 1pyfA1 PRO 132 HD3 0.05 0.37 0.36 -0.04 3.65 4.39 1pyfA1 LYS 133 H 0.03 0.18 0.19 -0.55 8.42 8.27 1pyfA1 LYS 133 HA 0.10 0.06 0.24 -0.75 4.32 3.97 1pyfA1 LYS 133 HB2 0.11 0.01 0.07 -0.04 1.87 2.02 1pyfA1 LYS 133 HB3 0.29 0.03 0.10 -0.04 1.79 2.17 1pyfA1 LYS 133 HG2 -0.02 0.02 0.14 -0.04 1.46 1.56 1pyfA1 LYS 133 HG3 -0.10 -0.02 0.09 -0.04 1.46 1.38 1pyfA1 LYS 133 HD2 0.08 -0.02 0.04 -0.04 1.69 1.74 1pyfA1 LYS 133 HD3 0.03 0.07 -0.10 -0.04 1.68 1.64 1pyfA1 LYS 133 HE2 -0.42 -0.02 0.05 -0.04 2.99 2.56 1pyfA1 LYS 133 HE3 -0.17 -0.27 0.09 -0.04 2.99 2.59 1pyfA1 ASP 134 H 0.06 0.08 -0.27 -0.55 8.40 7.71 1pyfA1 ASP 134 HA 0.06 0.23 0.59 -0.75 4.63 4.76 1pyfA1 ASP 134 HB2 0.04 0.02 0.07 -0.04 2.71 2.79 1pyfA1 ASP 134 HB3 0.05 0.33 0.11 -0.04 2.70 3.15 1pyfA1 GLU 135 H 0.05 0.24 -0.23 -0.55 8.60 8.11 1pyfA1 GLU 135 HA 0.04 0.12 0.53 -0.75 4.29 4.22 1pyfA1 GLU 135 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 1pyfA1 GLU 135 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1pyfA1 GLU 135 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1pyfA1 GLU 135 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 1pyfA1 ALA 136 H 0.07 0.30 -0.13 -0.55 8.40 8.10 1pyfA1 ALA 136 HA 0.08 0.05 0.43 -0.75 4.34 4.15 1pyfA1 ALA 136 HB3 0.13 0.02 0.07 -0.04 1.41 1.58 1pyfA1 VAL 137 H 0.08 0.51 -0.15 -0.55 8.24 8.13 1pyfA1 VAL 137 HA 0.05 0.03 0.42 -0.75 4.13 3.87 1pyfA1 VAL 137 HB 0.05 0.07 0.20 -0.04 2.12 2.40 1pyfA1 VAL 137 HG13 0.01 0.00 -0.19 -0.04 0.97 0.76 1pyfA1 VAL 137 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 1pyfA1 ASN 138 H 0.04 0.46 -0.23 -0.55 8.53 8.25 1pyfA1 ASN 138 HA 0.01 0.06 0.47 -0.75 4.76 4.55 1pyfA1 ASN 138 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 1pyfA1 ASN 138 HB3 0.02 0.03 0.15 -0.04 2.79 2.95 1pyfA1 ASN 138 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1pyfA1 ASN 138 HD22 0.01 -0.01 -0.15 -0.04 7.74 7.56 1pyfA1 ALA 139 H 0.03 0.47 -0.30 -0.55 8.40 8.05 1pyfA1 ALA 139 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 1pyfA1 ALA 139 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 1pyfA1 LEU 140 H 0.01 0.33 -0.16 -0.55 8.37 8.01 1pyfA1 LEU 140 HA -0.07 0.00 0.41 -0.75 4.35 3.94 1pyfA1 LEU 140 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 1pyfA1 LEU 140 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1pyfA1 LEU 140 HG 0.05 0.02 -0.00 -0.04 1.64 1.66 1pyfA1 LEU 140 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.99 1pyfA1 LEU 140 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 1pyfA1 ASN 141 H -0.00 0.36 -0.30 -0.55 8.53 8.05 1pyfA1 ASN 141 HA -0.01 0.07 0.38 -0.75 4.76 4.43 1pyfA1 ASN 141 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 1pyfA1 ASN 141 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 1pyfA1 ASN 141 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1pyfA1 ASN 141 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 1pyfA1 GLU 142 H -0.02 0.36 -0.40 -0.55 8.60 7.99 1pyfA1 GLU 142 HA -0.02 -0.00 0.29 -0.75 4.29 3.81 1pyfA1 GLU 142 HB2 -0.02 0.23 0.18 -0.04 2.09 2.43 1pyfA1 GLU 142 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.97 1pyfA1 GLU 142 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1pyfA1 GLU 142 HG3 -0.01 0.16 0.05 -0.04 2.34 2.50 1pyfA1 LYS 144 HA -0.02 0.14 0.31 -0.75 4.32 4.00 1pyfA1 LYS 144 HB2 -0.02 -0.05 -0.05 -0.04 1.87 1.71 1pyfA1 LYS 144 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 1pyfA1 LYS 144 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 1pyfA1 LYS 144 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.23 1pyfA1 LYS 144 HD2 -0.02 -0.10 -0.16 -0.04 1.69 1.37 1pyfA1 LYS 144 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1pyfA1 LYS 144 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1pyfA1 LYS 144 HE3 -0.02 0.21 -0.08 -0.04 2.99 3.06 1pyfA1 LYS 145 H -0.02 0.69 -0.63 -0.55 8.42 7.91 1pyfA1 LYS 145 HA -0.02 0.02 0.47 -0.75 4.32 4.04 1pyfA1 LYS 145 HB2 -0.02 0.13 0.15 -0.04 1.87 2.09 1pyfA1 LYS 145 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 1pyfA1 LYS 145 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1pyfA1 LYS 145 HG3 -0.01 0.13 0.02 -0.04 1.46 1.56 1pyfA1 LYS 145 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1pyfA1 LYS 145 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 1pyfA1 LYS 145 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1pyfA1 LYS 145 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1pyfA1 ALA 146 H -0.02 0.41 0.27 -0.55 8.40 8.51 1pyfA1 ALA 146 HA -0.02 0.10 0.64 -0.75 4.34 4.30 1pyfA1 ALA 146 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.43 1pyfA1 GLY 147 H -0.02 0.48 -0.55 -0.55 8.43 7.80 1pyfA1 GLY 147 HA2 -0.03 0.14 0.30 -0.51 4.01 3.91 1pyfA1 GLY 147 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 1pyfA1 LYS 148 H -0.01 0.00 -0.36 -0.55 8.42 7.49 1pyfA1 LYS 148 HA 0.05 0.22 0.48 -0.75 4.32 4.32 1pyfA1 LYS 148 HB2 -0.05 -0.00 -0.08 -0.04 1.87 1.71 1pyfA1 LYS 148 HB3 -0.04 -0.06 -0.07 -0.04 1.79 1.59 1pyfA1 LYS 148 HG2 -0.01 0.10 -0.15 -0.04 1.46 1.36 1pyfA1 LYS 148 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 1pyfA1 LYS 148 HD2 -0.03 -0.09 -0.06 -0.04 1.69 1.47 1pyfA1 LYS 148 HD3 0.00 0.15 -0.01 -0.04 1.68 1.78 1pyfA1 LYS 148 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.99 1pyfA1 LYS 148 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1pyfA1 ILE 149 H 0.00 0.19 -0.02 -0.55 8.25 7.87 1pyfA1 ILE 149 HA 0.09 0.30 0.73 -0.75 4.18 4.55 1pyfA1 ILE 149 HB 0.07 -0.06 0.05 -0.04 1.89 1.90 1pyfA1 ILE 149 HG12 -0.04 0.07 0.03 -0.04 1.49 1.51 1pyfA1 ILE 149 HG13 -0.00 0.00 -0.28 -0.04 1.21 0.88 1pyfA1 ILE 149 HG23 -0.07 -0.04 -0.17 -0.04 0.93 0.61 1pyfA1 ILE 149 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1pyfA1 ARG 150 H 0.07 0.26 0.18 -0.55 8.46 8.41 1pyfA1 ARG 150 HA -0.00 0.23 1.04 -0.75 4.34 4.86 1pyfA1 ARG 150 HB2 0.06 0.10 0.25 -0.04 1.90 2.27 1pyfA1 ARG 150 HB3 -0.00 -0.08 0.18 -0.04 1.80 1.85 1pyfA1 ARG 150 HG2 -0.05 0.04 -0.07 -0.04 1.67 1.55 1pyfA1 ARG 150 HG3 0.08 0.03 -0.29 -0.04 1.67 1.45 1pyfA1 ARG 150 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.16 1pyfA1 ARG 150 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1pyfA1 SER 151 H 0.01 0.11 0.17 -0.55 8.46 8.21 1pyfA1 SER 151 HA -0.04 0.13 0.72 -0.75 4.49 4.54 1pyfA1 SER 151 HB2 -0.03 0.09 -0.22 -0.04 3.95 3.74 1pyfA1 SER 151 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 1pyfA1 ILE 152 H -0.08 0.26 0.26 -0.55 8.25 8.14 1pyfA1 ILE 152 HA -0.07 0.28 1.13 -0.75 4.18 4.76 1pyfA1 ILE 152 HB -0.05 0.20 0.20 -0.04 1.89 2.20 1pyfA1 ILE 152 HG12 0.00 0.01 -0.13 -0.04 1.49 1.34 1pyfA1 ILE 152 HG13 -0.02 -0.09 -0.34 -0.04 1.21 0.71 1pyfA1 ILE 152 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.73 1pyfA1 ILE 152 HD13 -0.01 0.04 -0.15 -0.04 0.88 0.72 1pyfA1 GLY 153 H -0.26 0.64 0.34 -0.55 8.43 8.61 1pyfA1 GLY 153 HA2 -0.26 0.18 1.05 -0.51 4.01 4.46 1pyfA1 GLY 153 HA3 -0.77 0.01 0.26 -0.51 4.01 3.00 1pyfA1 VAL 154 H -0.15 0.60 0.40 -0.55 8.24 8.55 1pyfA1 VAL 154 HA -0.26 0.10 0.89 -0.75 4.13 4.10 1pyfA1 VAL 154 HB -1.91 -0.04 0.07 -0.04 2.12 0.21 1pyfA1 VAL 154 HG13 -0.41 -0.01 -0.15 -0.04 0.97 0.36 1pyfA1 VAL 154 HG23 -0.38 0.00 -0.07 -0.04 0.95 0.46 1pyfA1 SER 155 H -0.25 0.47 0.18 -0.55 8.46 8.31 1pyfA1 SER 155 HA -0.18 0.21 0.91 -0.75 4.49 4.67 1pyfA1 SER 155 HB2 -0.34 -0.04 -0.21 -0.04 3.95 3.32 1pyfA1 SER 155 HB3 -0.22 0.14 0.05 -0.04 3.93 3.87 1pyfA1 ASN 156 H -0.08 0.40 0.27 -0.55 8.53 8.58 1pyfA1 ASN 156 HA 0.04 -0.03 0.38 -0.75 4.76 4.40 1pyfA1 ASN 156 HB2 -0.29 0.30 0.13 -0.04 2.88 2.97 1pyfA1 ASN 156 HB3 -0.00 -0.08 0.27 -0.04 2.79 2.93 1pyfA1 ASN 156 HD21 -0.85 -0.11 -0.07 -0.04 7.03 5.96 1pyfA1 ASN 156 HD22 -1.25 0.66 -0.01 -0.04 7.74 7.10 1pyfA1 PHE 157 H 0.21 0.08 -0.35 -0.55 8.34 7.73 1pyfA1 PHE 157 HA 0.02 0.10 0.71 -0.75 4.62 4.70 1pyfA1 PHE 157 HB2 -0.00 0.00 -0.09 -0.04 3.15 3.02 1pyfA1 PHE 157 HB3 0.05 0.02 -0.14 -0.04 3.06 2.95 1pyfA1 PHE 157 HD2 -0.02 0.08 -0.46 -0.04 7.28 6.84 1pyfA1 PHE 157 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.17 1pyfA1 PHE 157 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1pyfA1 SER 158 H 0.07 0.09 0.15 -0.55 8.46 8.23 1pyfA1 SER 158 HA 0.28 0.17 0.51 -0.75 4.49 4.70 1pyfA1 SER 158 HB2 0.04 0.02 0.16 -0.04 3.95 4.14 1pyfA1 SER 158 HB3 0.06 0.13 0.13 -0.04 3.93 4.21 1pyfA1 LEU 159 H -0.09 0.20 0.13 -0.55 8.37 8.06 1pyfA1 LEU 159 HA 0.01 0.16 0.34 -0.75 4.35 4.11 1pyfA1 LEU 159 HB2 -0.64 0.02 0.05 -0.04 1.64 1.03 1pyfA1 LEU 159 HB3 -0.23 -0.03 0.06 -0.04 1.64 1.40 1pyfA1 LEU 159 HG -0.23 -0.01 -0.21 -0.04 1.64 1.15 1pyfA1 LEU 159 HD13 -0.32 0.00 -0.05 -0.04 0.93 0.53 1pyfA1 LEU 159 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 1pyfA1 GLU 160 H -0.04 0.07 -0.15 -0.55 8.60 7.94 1pyfA1 GLU 160 HA -0.06 0.17 0.42 -0.75 4.29 4.07 1pyfA1 GLU 160 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1pyfA1 GLU 160 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.89 1pyfA1 GLU 160 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1pyfA1 GLU 160 HG3 -0.03 0.05 0.03 -0.04 2.34 2.36 1pyfA1 GLN 161 H 0.03 0.03 -0.35 -0.55 8.47 7.64 1pyfA1 GLN 161 HA 0.01 0.05 0.43 -0.75 4.36 4.10 1pyfA1 GLN 161 HB2 0.02 -0.01 0.14 -0.04 2.15 2.27 1pyfA1 GLN 161 HB3 -0.28 0.05 0.04 -0.04 2.02 1.78 1pyfA1 GLN 161 HG2 -0.14 0.06 0.05 -0.04 2.40 2.33 1pyfA1 GLN 161 HG3 -0.07 -0.08 0.04 -0.04 2.39 2.24 1pyfA1 GLN 161 HE21 -0.19 0.08 0.01 -0.04 6.97 6.84 1pyfA1 GLN 161 HE22 -0.18 0.05 0.03 -0.04 7.69 7.55 1pyfA1 LEU 162 H 0.17 0.53 -0.24 -0.55 8.37 8.29 1pyfA1 LEU 162 HA 0.19 0.01 0.32 -0.75 4.35 4.12 1pyfA1 LEU 162 HB2 0.20 -0.02 -0.07 -0.04 1.64 1.71 1pyfA1 LEU 162 HB3 0.03 0.09 0.05 -0.04 1.64 1.76 1pyfA1 LEU 162 HG -0.10 0.04 -0.41 -0.04 1.64 1.13 1pyfA1 LEU 162 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 1pyfA1 LEU 162 HD23 0.21 0.01 -0.14 -0.04 0.89 0.92 1pyfA1 LYS 163 H -0.10 0.48 -0.23 -0.55 8.42 8.01 1pyfA1 LYS 163 HA -0.12 0.10 0.34 -0.75 4.32 3.89 1pyfA1 LYS 163 HB2 -0.08 0.01 0.10 -0.04 1.87 1.86 1pyfA1 LYS 163 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.70 1pyfA1 LYS 163 HG2 -0.52 0.03 -0.02 -0.04 1.46 0.91 1pyfA1 LYS 163 HG3 -0.48 0.11 0.04 -0.04 1.46 1.09 1pyfA1 LYS 163 HD2 -0.13 -0.09 -0.09 -0.04 1.69 1.34 1pyfA1 LYS 163 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1pyfA1 LYS 163 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1pyfA1 LYS 163 HE3 -0.30 -0.01 -0.05 -0.04 2.99 2.59 1pyfA1 GLU 164 H 0.02 0.39 -0.27 -0.55 8.60 8.19 1pyfA1 GLU 164 HA 0.03 0.07 0.42 -0.75 4.29 4.06 1pyfA1 GLU 164 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 1pyfA1 GLU 164 HB3 0.05 0.05 0.19 -0.04 1.99 2.24 1pyfA1 GLU 164 HG2 0.05 -0.22 -0.05 -0.04 2.34 2.07 1pyfA1 GLU 164 HG3 0.03 0.08 0.08 -0.04 2.34 2.49 1pyfA1 ALA 165 H 0.12 0.61 -0.16 -0.55 8.40 8.43 1pyfA1 ALA 165 HA 0.10 -0.06 -0.07 -0.75 4.34 3.55 1pyfA1 ALA 165 HB3 0.17 0.00 0.04 -0.04 1.41 1.59 1pyfA1 ASN 166 H 0.05 0.50 -0.43 -0.55 8.53 8.10 1pyfA1 ASN 166 HA 0.03 -0.02 0.68 -0.75 4.76 4.69 1pyfA1 ASN 166 HB2 0.06 0.01 -0.01 -0.04 2.88 2.90 1pyfA1 ASN 166 HB3 0.09 0.08 0.02 -0.04 2.79 2.94 1pyfA1 ASN 166 HD21 -0.10 0.14 0.01 -0.04 7.03 7.04 1pyfA1 ASN 166 HD22 -0.21 -0.01 -0.03 -0.04 7.74 7.45 1pyfA1 LYS 167 H 0.05 0.43 -0.50 -0.55 8.42 7.84 1pyfA1 LYS 167 HA 0.05 0.07 0.35 -0.75 4.32 4.04 1pyfA1 LYS 167 HB2 0.04 0.35 0.24 -0.04 1.87 2.46 1pyfA1 LYS 167 HB3 0.04 -0.07 0.04 -0.04 1.79 1.75 1pyfA1 LYS 167 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1pyfA1 LYS 167 HG3 0.04 0.02 0.09 -0.04 1.46 1.57 1pyfA1 LYS 167 HD2 0.03 -0.02 0.07 -0.04 1.69 1.73 1pyfA1 LYS 167 HD3 0.03 -0.04 0.09 -0.04 1.68 1.72 1pyfA1 LYS 167 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1pyfA1 LYS 167 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1pyfA1 ASP 168 H 0.03 0.06 -0.28 -0.55 8.40 7.67 1pyfA1 ASP 168 HA 0.03 0.23 0.85 -0.75 4.63 4.99 1pyfA1 ASP 168 HB2 0.02 -0.03 0.00 -0.04 2.71 2.67 1pyfA1 ASP 168 HB3 0.02 0.05 0.14 -0.04 2.70 2.87 1pyfA1 GLY 169 H 0.04 0.65 -0.35 -0.55 8.43 8.22 1pyfA1 GLY 169 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 1pyfA1 GLY 169 HA3 0.04 0.10 0.34 -0.51 4.01 3.98 1pyfA1 LEU 170 H 0.02 -0.06 -0.23 -0.55 8.37 7.54 1pyfA1 LEU 170 HA -0.00 0.28 0.61 -0.75 4.35 4.48 1pyfA1 LEU 170 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.50 1pyfA1 LEU 170 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1pyfA1 LEU 170 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 1pyfA1 LEU 170 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1pyfA1 LEU 170 HD23 0.00 0.04 -0.08 -0.04 0.89 0.80 1pyfA1 VAL 171 H 0.00 0.01 -0.18 -0.55 8.24 7.52 1pyfA1 VAL 171 HA -0.05 0.09 0.60 -0.75 4.13 4.01 1pyfA1 VAL 171 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 1pyfA1 VAL 171 HG13 -0.08 -0.03 -0.20 -0.04 0.97 0.62 1pyfA1 VAL 171 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.63 1pyfA1 ASP 172 H -0.09 0.60 0.41 -0.55 8.40 8.78 1pyfA1 ASP 172 HA -0.03 0.30 1.01 -0.75 4.63 5.16 1pyfA1 ASP 172 HB2 -0.09 -0.02 0.13 -0.04 2.71 2.69 1pyfA1 ASP 172 HB3 -0.06 -0.03 0.14 -0.04 2.70 2.71 1pyfA1 VAL 173 H -0.13 0.20 0.29 -0.55 8.24 8.05 1pyfA1 VAL 173 HA -0.07 0.29 0.88 -0.75 4.13 4.48 1pyfA1 VAL 173 HB -0.30 -0.13 -0.07 -0.04 2.12 1.58 1pyfA1 VAL 173 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 1pyfA1 VAL 173 HG23 -0.12 0.00 -0.31 -0.04 0.95 0.49 1pyfA1 LEU 174 H -0.10 0.86 0.28 -0.55 8.37 8.86 1pyfA1 LEU 174 HA -0.13 0.23 1.04 -0.75 4.35 4.74 1pyfA1 LEU 174 HB2 -0.05 -0.01 -0.14 -0.04 1.64 1.40 1pyfA1 LEU 174 HB3 -0.08 0.06 -0.01 -0.04 1.64 1.58 1pyfA1 LEU 174 HG -0.44 -0.01 -0.52 -0.04 1.64 0.63 1pyfA1 LEU 174 HD13 -0.18 0.01 -0.12 -0.04 0.93 0.61 1pyfA1 LEU 174 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 1pyfA1 GLN 175 H -0.18 0.51 0.37 -0.55 8.47 8.62 1pyfA1 GLN 175 HA -0.49 0.39 1.04 -0.75 4.36 4.54 1pyfA1 GLN 175 HB2 -0.32 0.01 -0.01 -0.04 2.15 1.79 1pyfA1 GLN 175 HB3 -0.25 -0.14 0.04 -0.04 2.02 1.64 1pyfA1 GLN 175 HG2 -0.16 0.02 -0.12 -0.04 2.40 2.09 1pyfA1 GLN 175 HG3 -0.21 0.07 -0.03 -0.04 2.39 2.17 1pyfA1 GLN 175 HE21 -0.30 -0.04 -0.14 -0.04 6.97 6.45 1pyfA1 GLN 175 HE22 -0.12 -0.07 -0.14 -0.04 7.69 7.33 1pyfA1 GLY 176 H -0.80 0.61 0.22 -0.55 8.43 7.92 1pyfA1 GLY 176 HA2 -0.58 0.00 0.70 -0.51 4.01 3.63 1pyfA1 GLY 176 HA3 -0.45 0.04 0.24 -0.51 4.01 3.32 1pyfA1 GLU 177 H -0.49 0.08 0.15 -0.55 8.60 7.80 1pyfA1 GLU 177 HA -0.60 0.13 0.51 -0.75 4.29 3.57 1pyfA1 GLU 177 HB2 0.10 -0.04 0.11 -0.04 2.09 2.23 1pyfA1 GLU 177 HB3 0.07 -0.03 0.13 -0.04 1.99 2.11 1pyfA1 GLU 177 HG2 0.20 0.04 -0.13 -0.04 2.34 2.41 1pyfA1 GLU 177 HG3 0.45 0.06 0.01 -0.04 2.34 2.82 1pyfA1 TYR 178 H 0.04 0.48 0.27 -0.55 8.29 8.52 1pyfA1 TYR 178 HA -0.00 0.13 0.58 -0.75 4.56 4.52 1pyfA1 TYR 178 HB2 0.09 0.05 -0.15 -0.04 3.06 3.00 1pyfA1 TYR 178 HB3 0.13 0.00 -0.01 -0.04 2.98 3.06 1pyfA1 TYR 178 HD2 -0.12 -0.06 -0.01 -0.04 7.15 6.92 1pyfA1 TYR 178 HE2 0.18 0.02 -0.03 -0.04 6.85 6.98 1pyfA1 ASN 179 H -0.41 0.53 0.21 -0.55 8.53 8.31 1pyfA1 ASN 179 HA -0.40 0.20 0.42 -0.75 4.76 4.22 1pyfA1 ASN 179 HB2 -0.00 0.01 0.14 -0.04 2.88 2.98 1pyfA1 ASN 179 HB3 -0.03 0.29 0.03 -0.04 2.79 3.04 1pyfA1 ASN 179 HD21 0.14 -0.07 -0.09 -0.04 7.03 6.97 1pyfA1 ASN 179 HD22 0.16 0.33 -0.09 -0.04 7.74 8.10 1pyfA1 LEU 180 H -0.07 0.25 0.11 -0.55 8.37 8.11 1pyfA1 LEU 180 HA -0.32 0.15 0.30 -0.75 4.35 3.73 1pyfA1 LEU 180 HB2 -0.73 -0.06 0.06 -0.04 1.64 0.86 1pyfA1 LEU 180 HB3 -1.10 0.11 0.07 -0.04 1.64 0.68 1pyfA1 LEU 180 HG -0.54 -0.04 0.04 -0.04 1.64 1.05 1pyfA1 LEU 180 HD13 -1.18 0.01 -0.01 -0.04 0.93 -0.28 1pyfA1 LEU 180 HD23 -1.30 0.03 -0.06 -0.04 0.89 -0.48 1pyfA1 LEU 181 H -0.17 -0.05 -0.45 -0.55 8.37 7.15 1pyfA1 LEU 181 HA -0.04 0.34 0.85 -0.75 4.35 4.74 1pyfA1 LEU 181 HB2 -0.42 -0.08 -0.07 -0.04 1.64 1.03 1pyfA1 LEU 181 HB3 -0.50 -0.00 0.07 -0.04 1.64 1.17 1pyfA1 LEU 181 HG -0.19 -0.08 -0.16 -0.04 1.64 1.16 1pyfA1 LEU 181 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1pyfA1 LEU 181 HD23 0.07 0.07 -0.11 -0.04 0.89 0.88 1pyfA1 ASN 182 H -0.08 0.34 -0.34 -0.55 8.53 7.91 1pyfA1 ASN 182 HA 0.08 0.13 0.67 -0.75 4.76 4.89 1pyfA1 ASN 182 HB2 0.18 0.05 -0.09 -0.04 2.88 2.98 1pyfA1 ASN 182 HB3 0.08 -0.05 0.09 -0.04 2.79 2.87 1pyfA1 ASN 182 HD21 0.14 0.00 -0.03 -0.04 7.03 7.10 1pyfA1 ASN 182 HD22 0.18 -0.01 -0.04 -0.04 7.74 7.82 1pyfA1 ARG 183 H 0.03 0.25 -0.05 -0.55 8.46 8.14 1pyfA1 ARG 183 HA 0.10 0.17 0.80 -0.75 4.34 4.65 1pyfA1 ARG 183 HB2 0.07 0.04 0.06 -0.04 1.90 2.03 1pyfA1 ARG 183 HB3 0.20 -0.02 0.16 -0.04 1.80 2.10 1pyfA1 ARG 183 HG2 -0.09 -0.01 -0.11 -0.04 1.67 1.42 1pyfA1 ARG 183 HG3 -0.06 -0.07 -0.20 -0.04 1.67 1.30 1pyfA1 ARG 183 HD2 -0.07 0.14 0.05 -0.04 3.22 3.30 1pyfA1 ARG 183 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1pyfA1 GLU 184 H 0.07 0.11 -0.32 -0.55 8.60 7.92 1pyfA1 GLU 184 HA 0.02 0.11 0.36 -0.75 4.29 4.02 1pyfA1 GLU 184 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 1pyfA1 GLU 184 HB3 0.04 -0.00 0.02 -0.04 1.99 2.00 1pyfA1 GLU 184 HG2 0.04 0.05 0.04 -0.04 2.34 2.43 1pyfA1 GLU 184 HG3 0.06 -0.05 0.04 -0.04 2.34 2.35 1pyfA1 ALA 185 H 0.02 0.21 -0.26 -0.55 8.40 7.82 1pyfA1 ALA 185 HA 0.02 -0.11 0.39 -0.75 4.34 3.89 1pyfA1 ALA 185 HB3 -0.54 0.06 0.03 -0.04 1.41 0.92 1pyfA1 GLU 186 H -0.32 0.50 -0.35 -0.55 8.60 7.88 1pyfA1 GLU 186 HA -0.59 0.03 0.40 -0.75 4.29 3.37 1pyfA1 GLU 186 HB2 -0.03 0.16 0.12 -0.04 2.09 2.30 1pyfA1 GLU 186 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 1pyfA1 GLU 186 HG2 0.19 0.01 0.02 -0.04 2.34 2.52 1pyfA1 GLU 186 HG3 -0.19 -0.10 0.02 -0.04 2.34 2.03 1pyfA1 LYS 187 H -0.10 0.40 -0.14 -0.55 8.42 8.03 1pyfA1 LYS 187 HA -0.01 0.16 0.59 -0.75 4.32 4.30 1pyfA1 LYS 187 HB2 -0.03 0.05 0.18 -0.04 1.87 2.02 1pyfA1 LYS 187 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 1pyfA1 LYS 187 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1pyfA1 LYS 187 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1pyfA1 LYS 187 HD2 0.00 -0.08 -0.15 -0.04 1.69 1.42 1pyfA1 LYS 187 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1pyfA1 LYS 187 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1pyfA1 LYS 187 HE3 0.02 0.10 -0.11 -0.04 2.99 2.96 1pyfA1 THR 188 H -0.10 0.12 -0.10 -0.55 8.28 7.65 1pyfA1 THR 188 HA -0.11 0.24 0.84 -0.75 4.39 4.60 1pyfA1 THR 188 HB -0.49 -0.05 0.03 -0.04 4.32 3.77 1pyfA1 THR 188 HG23 -0.12 0.00 -0.08 -0.04 1.22 0.99 1pyfA1 PHE 189 H -0.02 0.06 0.17 -0.55 8.34 8.01 1pyfA1 PHE 189 HA 0.11 0.06 0.39 -0.75 4.62 4.42 1pyfA1 PHE 189 HB2 -0.04 0.03 0.14 -0.04 3.15 3.25 1pyfA1 PHE 189 HB3 0.25 0.05 -0.08 -0.04 3.06 3.25 1pyfA1 PHE 189 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 1pyfA1 PHE 189 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 1pyfA1 PHE 189 HZ 0.06 0.03 0.03 -0.04 7.32 7.40 1pyfA1 PHE 190 H 0.12 0.63 0.03 -0.55 8.34 8.57 1pyfA1 PHE 190 HA -0.05 -0.00 0.30 -0.75 4.62 4.11 1pyfA1 PHE 190 HB2 -0.09 0.19 0.12 -0.04 3.15 3.32 1pyfA1 PHE 190 HB3 -0.10 0.01 -0.06 -0.04 3.06 2.86 1pyfA1 PHE 190 HD2 -0.33 -0.04 -0.10 -0.04 7.28 6.77 1pyfA1 PHE 190 HE2 -1.79 0.02 -0.12 -0.04 7.38 5.44 1pyfA1 PHE 190 HZ -1.68 0.03 -0.14 -0.04 7.32 5.49 1pyfA1 PRO 191 HA 0.07 0.06 0.47 -0.51 4.44 4.53 1pyfA1 PRO 191 HB2 0.10 0.03 -0.01 -0.04 2.28 2.36 1pyfA1 PRO 191 HB3 0.06 -0.01 0.05 -0.04 2.02 2.09 1pyfA1 PRO 191 HG2 0.05 0.14 -0.00 -0.04 2.03 2.17 1pyfA1 PRO 191 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 1pyfA1 PRO 191 HD2 0.10 0.17 -0.61 -0.04 3.68 3.29 1pyfA1 PRO 191 HD3 0.12 0.26 -0.16 -0.04 3.65 3.83 1pyfA1 TYR 192 H 0.26 0.28 -0.29 -0.55 8.29 7.99 1pyfA1 TYR 192 HA 0.16 0.05 0.47 -0.75 4.56 4.49 1pyfA1 TYR 192 HB2 0.07 -0.01 0.08 -0.04 3.06 3.16 1pyfA1 TYR 192 HB3 0.13 0.09 0.16 -0.04 2.98 3.31 1pyfA1 TYR 192 HD2 0.09 0.01 -0.17 -0.04 7.15 7.04 1pyfA1 TYR 192 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.61 1pyfA1 THR 193 H 0.31 0.62 0.03 -0.55 8.28 8.69 1pyfA1 THR 193 HA 0.15 0.00 0.32 -0.75 4.39 4.10 1pyfA1 THR 193 HB 0.14 0.27 -0.04 -0.04 4.32 4.65 1pyfA1 THR 193 HG23 0.38 -0.01 -0.12 -0.04 1.22 1.44 1pyfA1 LYS 194 H 0.04 0.56 -0.15 -0.55 8.42 8.31 1pyfA1 LYS 194 HA -0.05 0.09 0.41 -0.75 4.32 4.01 1pyfA1 LYS 194 HB2 -0.08 -0.04 0.08 -0.04 1.87 1.78 1pyfA1 LYS 194 HB3 -0.02 0.04 0.12 -0.04 1.79 1.90 1pyfA1 LYS 194 HG2 -0.05 0.01 -0.17 -0.04 1.46 1.20 1pyfA1 LYS 194 HG3 -0.08 0.03 -0.03 -0.04 1.46 1.34 1pyfA1 LYS 194 HD2 -0.07 -0.05 -0.05 -0.04 1.69 1.48 1pyfA1 LYS 194 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1pyfA1 LYS 194 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1pyfA1 LYS 194 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.88 1pyfA1 GLU 195 H -0.03 0.46 -0.17 -0.55 8.60 8.32 1pyfA1 GLU 195 HA -0.11 -0.00 0.39 -0.75 4.29 3.81 1pyfA1 GLU 195 HB2 -0.08 0.06 0.17 -0.04 2.09 2.20 1pyfA1 GLU 195 HB3 -0.18 0.04 0.13 -0.04 1.99 1.94 1pyfA1 GLU 195 HG2 -0.40 0.02 -0.13 -0.04 2.34 1.80 1pyfA1 GLU 195 HG3 -0.15 -0.04 0.06 -0.04 2.34 2.17 1pyfA1 HIS 196 H -0.05 0.44 -0.22 -0.55 8.41 8.03 1pyfA1 HIS 196 HA -0.13 0.13 0.72 -0.75 4.63 4.60 1pyfA1 HIS 196 HB2 -0.28 0.04 0.04 -0.04 3.26 3.02 1pyfA1 HIS 196 HB3 -0.13 0.00 0.07 -0.04 3.20 3.10 1pyfA1 HIS 196 HD2 -0.10 0.03 0.01 -0.04 6.97 6.87 1pyfA1 HIS 196 HE1 -0.35 -0.08 -0.03 -0.04 7.75 7.25 1pyfA1 ASN 197 H -0.04 0.35 -0.41 -0.55 8.53 7.89 1pyfA1 ASN 197 HA -0.03 0.05 0.30 -0.75 4.76 4.33 1pyfA1 ASN 197 HB2 -0.04 0.01 -0.14 -0.04 2.88 2.67 1pyfA1 ASN 197 HB3 -0.02 0.13 0.14 -0.04 2.79 3.00 1pyfA1 ASN 197 HD21 -0.03 0.10 -0.24 -0.04 7.03 6.82 1pyfA1 ASN 197 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.62 1pyfA1 ILE 198 H 0.03 0.49 -0.04 -0.55 8.25 8.18 1pyfA1 ILE 198 HA 0.00 0.22 0.67 -0.75 4.18 4.33 1pyfA1 ILE 198 HB 0.10 -0.13 0.03 -0.04 1.89 1.85 1pyfA1 ILE 198 HG12 0.03 0.27 -0.16 -0.04 1.49 1.59 1pyfA1 ILE 198 HG13 0.06 0.05 -0.25 -0.04 1.21 1.04 1pyfA1 ILE 198 HG23 0.04 -0.03 -0.49 -0.04 0.93 0.41 1pyfA1 ILE 198 HD13 0.15 -0.06 -0.18 -0.04 0.88 0.74 1pyfA1 SER 199 H -0.03 0.60 0.26 -0.55 8.46 8.75 1pyfA1 SER 199 HA -0.02 0.17 0.50 -0.75 4.49 4.39 1pyfA1 SER 199 HB2 -0.03 0.05 -0.25 -0.04 3.95 3.67 1pyfA1 SER 199 HB3 -0.04 -0.10 -0.00 -0.04 3.93 3.74 1pyfA1 PHE 200 H 0.04 0.57 0.33 -0.55 8.34 8.72 1pyfA1 PHE 200 HA -0.07 0.17 0.96 -0.75 4.62 4.93 1pyfA1 PHE 200 HB2 -0.13 -0.01 -0.04 -0.04 3.15 2.92 1pyfA1 PHE 200 HB3 -0.27 0.10 0.02 -0.04 3.06 2.87 1pyfA1 PHE 200 HD2 -0.01 0.02 -0.30 -0.04 7.28 6.94 1pyfA1 PHE 200 HE2 -0.18 -0.07 -0.22 -0.04 7.38 6.87 1pyfA1 PHE 200 HZ -0.18 -0.03 -0.34 -0.04 7.32 6.73 1pyfA1 ILE 201 H -0.52 0.63 0.32 -0.55 8.25 8.13 1pyfA1 ILE 201 HA -0.05 0.33 0.99 -0.75 4.18 4.69 1pyfA1 ILE 201 HB -0.16 -0.12 0.06 -0.04 1.89 1.63 1pyfA1 ILE 201 HG12 -0.03 0.14 -0.15 -0.04 1.49 1.42 1pyfA1 ILE 201 HG13 -0.07 -0.04 -0.36 -0.04 1.21 0.69 1pyfA1 ILE 201 HG23 -0.05 0.05 -0.14 -0.04 0.93 0.75 1pyfA1 ILE 201 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.65 1pyfA1 PRO 202 HA -0.11 0.26 0.72 -0.51 4.44 4.80 1pyfA1 PRO 202 HB2 -0.03 -0.04 -0.07 -0.04 2.28 2.11 1pyfA1 PRO 202 HB3 0.27 0.01 0.07 -0.04 2.02 2.33 1pyfA1 PRO 202 HG2 -0.01 -0.03 0.04 -0.04 2.03 2.00 1pyfA1 PRO 202 HG3 0.23 0.06 -0.01 -0.04 2.03 2.27 1pyfA1 PRO 202 HD2 0.03 0.06 0.27 -0.04 3.68 4.01 1pyfA1 PRO 202 HD3 0.12 0.34 0.21 -0.04 3.65 4.29 1pyfA1 TYR 203 H -0.43 0.37 0.19 -0.55 8.29 7.86 1pyfA1 TYR 203 HA -0.13 0.24 0.80 -0.75 4.56 4.72 1pyfA1 TYR 203 HB2 -0.40 -0.10 0.09 -0.04 3.06 2.61 1pyfA1 TYR 203 HB3 -0.26 0.12 -0.07 -0.04 2.98 2.73 1pyfA1 TYR 203 HD2 -0.68 0.04 -0.32 -0.04 7.15 6.15 1pyfA1 TYR 203 HE2 -0.23 0.02 -0.09 -0.04 6.85 6.51 1pyfA1 PHE 204 H 0.12 0.14 0.10 -0.55 8.34 8.15 1pyfA1 PHE 204 HA 0.12 -0.07 0.31 -0.75 4.62 4.23 1pyfA1 PHE 204 HB2 0.18 0.22 0.16 -0.04 3.15 3.67 1pyfA1 PHE 204 HB3 0.14 -0.14 0.20 -0.04 3.06 3.22 1pyfA1 PHE 204 HD2 0.18 -0.01 -0.00 -0.04 7.28 7.41 1pyfA1 PHE 204 HE2 0.08 0.03 -0.03 -0.04 7.38 7.41 1pyfA1 PHE 204 HZ -0.02 0.04 -0.04 -0.04 7.32 7.26 1pyfA1 PRO 205 HA -0.04 0.28 0.38 -0.51 4.44 4.56 1pyfA1 PRO 205 HB2 0.25 0.06 -0.03 -0.04 2.28 2.52 1pyfA1 PRO 205 HB3 -0.02 0.15 -0.01 -0.04 2.02 2.11 1pyfA1 PRO 205 HG2 0.13 -0.09 0.00 -0.04 2.03 2.03 1pyfA1 PRO 205 HG3 0.10 0.13 -0.07 -0.04 2.03 2.14 1pyfA1 PRO 205 HD2 0.16 -0.08 0.11 -0.04 3.68 3.82 1pyfA1 PRO 205 HD3 0.08 0.26 -0.27 -0.04 3.65 3.68 1pyfA1 LEU 206 H 0.15 -0.01 -0.32 -0.55 8.37 7.65 1pyfA1 LEU 206 HA 0.07 0.32 0.75 -0.75 4.35 4.75 1pyfA1 LEU 206 HB2 0.09 -0.07 -0.05 -0.04 1.64 1.57 1pyfA1 LEU 206 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.55 1pyfA1 LEU 206 HG 0.12 -0.04 -0.28 -0.04 1.64 1.40 1pyfA1 LEU 206 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1pyfA1 LEU 206 HD23 0.02 0.08 -0.19 -0.04 0.89 0.77 1pyfA1 VAL 207 H 0.14 0.35 -0.26 -0.55 8.24 7.92 1pyfA1 VAL 207 HA 0.11 0.07 0.28 -0.75 4.13 3.83 1pyfA1 VAL 207 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 1pyfA1 VAL 207 HG13 0.06 0.02 -0.03 -0.04 0.97 0.98 1pyfA1 VAL 207 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.77 1pyfA1 SER 208 H 0.12 0.06 -0.09 -0.55 8.46 8.00 1pyfA1 SER 208 HA 0.10 0.02 0.24 -0.75 4.49 4.09 1pyfA1 SER 208 HB2 0.24 0.15 -0.05 -0.04 3.95 4.25 1pyfA1 SER 208 HB3 -0.06 0.02 0.15 -0.04 3.93 4.00 1pyfA1 GLY 209 H 0.13 -0.01 -0.52 -0.55 8.43 7.48 1pyfA1 GLY 209 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 1pyfA1 GLY 209 HA3 0.11 0.18 0.45 -0.51 4.01 4.24 1pyfA1 LEU 210 H 0.33 0.62 -0.37 -0.55 8.37 8.40 1pyfA1 LEU 210 HA 0.32 0.01 0.37 -0.75 4.35 4.28 1pyfA1 LEU 210 HB2 0.00 0.20 0.12 -0.04 1.64 1.92 1pyfA1 LEU 210 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.50 1pyfA1 LEU 210 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 1pyfA1 LEU 210 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.39 1pyfA1 LEU 210 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1pyfA1 LEU 211 H 0.01 0.48 -0.13 -0.55 8.37 8.19 1pyfA1 LEU 211 HA -0.06 0.18 0.52 -0.75 4.35 4.24 1pyfA1 LEU 211 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.52 1pyfA1 LEU 211 HB3 -0.16 0.05 0.11 -0.04 1.64 1.61 1pyfA1 LEU 211 HG -0.08 -0.05 -0.17 -0.04 1.64 1.29 1pyfA1 LEU 211 HD13 -0.15 0.03 0.02 -0.04 0.93 0.78 1pyfA1 LEU 211 HD23 -0.20 0.03 -0.11 -0.04 0.89 0.56 1pyfA1 ALA 212 H -0.05 0.31 -0.68 -0.55 8.40 7.43 1pyfA1 ALA 212 HA -0.08 0.14 0.77 -0.75 4.34 4.41 1pyfA1 ALA 212 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 1pyfA1 GLY 213 H -0.07 0.33 -0.32 -0.55 8.43 7.82 1pyfA1 GLY 213 HA2 -0.05 0.07 0.28 -0.51 4.01 3.81 1pyfA1 GLY 213 HA3 -0.04 0.03 0.30 -0.51 4.01 3.78 1pyfA1 LYS 214 H -0.29 0.17 -0.12 -0.55 8.42 7.62 1pyfA1 LYS 214 HA -0.13 0.18 0.64 -0.75 4.32 4.26 1pyfA1 LYS 214 HB2 -0.85 0.04 -0.01 -0.04 1.87 1.01 1pyfA1 LYS 214 HB3 -0.36 -0.03 -0.01 -0.04 1.79 1.34 1pyfA1 LYS 214 HG2 -0.11 0.03 -0.04 -0.04 1.46 1.30 1pyfA1 LYS 214 HG3 -0.16 0.03 -0.21 -0.04 1.46 1.09 1pyfA1 LYS 214 HD2 -0.12 -0.07 -0.00 -0.04 1.69 1.45 1pyfA1 LYS 214 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.52 1pyfA1 LYS 214 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 1pyfA1 LYS 214 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1pyfA1 TYR 215 H -0.13 0.06 -0.09 -0.55 8.29 7.58 1pyfA1 TYR 215 HA 0.11 0.19 0.85 -0.75 4.56 4.96 1pyfA1 TYR 215 HB2 0.25 0.04 -0.06 -0.04 3.06 3.24 1pyfA1 TYR 215 HB3 0.30 -0.02 0.10 -0.04 2.98 3.32 1pyfA1 TYR 215 HD2 0.31 0.06 -0.14 -0.04 7.15 7.34 1pyfA1 TYR 215 HE2 0.41 0.01 -0.17 -0.04 6.85 7.05 1pyfA1 THR 216 H 0.23 0.13 0.19 -0.55 8.28 8.28 1pyfA1 THR 216 HA 0.03 0.30 0.86 -0.75 4.39 4.83 1pyfA1 THR 216 HB 0.03 0.01 0.15 -0.04 4.32 4.46 1pyfA1 THR 216 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 1pyfA1 GLU 217 H -0.02 0.20 0.13 -0.55 8.60 8.37 1pyfA1 GLU 217 HA -0.09 0.18 0.42 -0.75 4.29 4.04 1pyfA1 GLU 217 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 1pyfA1 GLU 217 HB3 -0.11 0.04 0.12 -0.04 1.99 2.00 1pyfA1 GLU 217 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.34 1pyfA1 GLU 217 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 1pyfA1 ASP 218 H 0.06 -0.05 -0.46 -0.55 8.40 7.41 1pyfA1 ASP 218 HA 0.06 0.22 0.67 -0.75 4.63 4.82 1pyfA1 ASP 218 HB2 0.03 -0.03 -0.02 -0.04 2.71 2.64 1pyfA1 ASP 218 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1pyfA1 THR 219 H 0.14 0.29 -0.27 -0.55 8.28 7.90 1pyfA1 THR 219 HA -0.10 0.01 0.39 -0.75 4.39 3.94 1pyfA1 THR 219 HB 0.10 0.11 0.07 -0.04 4.32 4.55 1pyfA1 THR 219 HG23 -0.64 0.00 -0.11 -0.04 1.22 0.43 1pyfA1 THR 220 H -0.33 0.23 0.26 -0.55 8.28 7.89 1pyfA1 THR 220 HA -0.44 0.17 0.71 -0.75 4.39 4.08 1pyfA1 THR 220 HB -0.14 -0.01 0.05 -0.04 4.32 4.19 1pyfA1 THR 220 HG23 -0.10 0.05 -0.14 -0.04 1.22 0.99 1pyfA1 PHE 221 H -0.12 0.22 0.14 -0.55 8.34 8.03 1pyfA1 PHE 221 HA -0.08 0.23 0.93 -0.75 4.62 4.95 1pyfA1 PHE 221 HB2 -0.17 -0.04 0.03 -0.04 3.15 2.93 1pyfA1 PHE 221 HB3 -0.14 0.01 0.08 -0.04 3.06 2.96 1pyfA1 PHE 221 HD2 -0.21 0.03 -0.08 -0.04 7.28 6.98 1pyfA1 PHE 221 HE2 -0.41 0.06 -0.12 -0.04 7.38 6.87 1pyfA1 PHE 221 HZ -0.87 0.01 -0.12 -0.04 7.32 6.30 1pyfA1 PRO 222 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1pyfA1 PRO 222 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1pyfA1 PRO 222 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 1pyfA1 PRO 222 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1pyfA1 PRO 222 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1pyfA1 PRO 222 HD2 0.12 0.06 0.20 -0.04 3.68 4.01 1pyfA1 PRO 222 HD3 0.08 0.20 0.21 -0.04 3.65 4.10 1pyfA1 GLU 223 H -0.00 0.09 0.18 -0.55 8.60 8.32 1pyfA1 GLU 223 HA -0.01 0.07 0.45 -0.75 4.29 4.04 1pyfA1 GLU 223 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1pyfA1 GLU 223 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1pyfA1 GLU 223 HG2 -0.01 0.01 0.09 -0.04 2.34 2.38 1pyfA1 GLU 223 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1pyfA1 GLY 224 H -0.02 0.15 0.15 -0.55 8.43 8.16 1pyfA1 GLY 224 HA2 -0.03 0.00 0.30 -0.51 4.01 3.78 1pyfA1 GLY 224 HA3 -0.02 0.14 0.58 -0.51 4.01 4.20 1pyfA1 ASP 225 H -0.03 0.41 -0.30 -0.55 8.40 7.93 1pyfA1 ASP 225 HA -0.08 0.06 0.50 -0.75 4.63 4.35 1pyfA1 ASP 225 HB2 -0.01 0.24 0.02 -0.04 2.71 2.91 1pyfA1 ASP 225 HB3 -0.06 -0.08 0.03 -0.04 2.70 2.55 1pyfA1 LEU 226 H -0.14 0.20 0.19 -0.55 8.37 8.07 1pyfA1 LEU 226 HA -0.13 0.10 0.33 -0.75 4.35 3.90 1pyfA1 LEU 226 HB2 -0.17 -0.03 0.12 -0.04 1.64 1.52 1pyfA1 LEU 226 HB3 -0.15 -0.01 0.02 -0.04 1.64 1.46 1pyfA1 LEU 226 HG -0.09 0.08 0.13 -0.04 1.64 1.71 1pyfA1 LEU 226 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 1pyfA1 LEU 226 HD23 -0.07 0.01 0.01 -0.04 0.89 0.79 1pyfA1 ARG 227 H -0.45 0.09 -0.25 -0.55 8.46 7.31 1pyfA1 ARG 227 HA -0.72 0.01 0.34 -0.75 4.34 3.21 1pyfA1 ARG 227 HB2 -1.31 -0.01 0.00 -0.04 1.90 0.54 1pyfA1 ARG 227 HB3 -1.96 0.08 -0.03 -0.04 1.80 -0.15 1pyfA1 ARG 227 HG2 -1.15 0.01 0.02 -0.04 1.67 0.51 1pyfA1 ARG 227 HG3 -0.68 -0.10 0.03 -0.04 1.67 0.88 1pyfA1 ARG 227 HD2 -1.82 0.04 -0.03 -0.04 3.22 1.37 1pyfA1 ARG 227 HD3 -0.47 0.14 0.04 -0.04 3.22 2.89 1pyfA1 ASN 228 H -0.25 0.28 -0.36 -0.55 8.53 7.65 1pyfA1 ASN 228 HA -0.06 0.08 0.23 -0.75 4.76 4.25 1pyfA1 ASN 228 HB2 -0.07 0.11 0.02 -0.04 2.88 2.90 1pyfA1 ASN 228 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.72 1pyfA1 ASN 228 HD21 0.03 0.29 -0.21 -0.04 7.03 7.11 1pyfA1 ASN 228 HD22 -0.02 -0.15 0.03 -0.04 7.74 7.55 1pyfA1 GLU 229 H -0.13 0.39 -0.51 -0.55 8.60 7.80 1pyfA1 GLU 229 HA -0.04 0.07 0.52 -0.75 4.29 4.09 1pyfA1 GLU 229 HB2 -0.08 0.12 0.12 -0.04 2.09 2.20 1pyfA1 GLU 229 HB3 -0.06 -0.05 -0.06 -0.04 1.99 1.78 1pyfA1 GLU 229 HG2 -0.04 -0.00 -0.00 -0.04 2.34 2.26 1pyfA1 GLU 229 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.22 1pyfA1 GLN 230 H -0.07 0.30 -0.04 -0.55 8.47 8.12 1pyfA1 GLN 230 HA -0.00 0.03 0.52 -0.75 4.36 4.16 1pyfA1 GLN 230 HB2 0.30 0.08 0.09 -0.04 2.15 2.58 1pyfA1 GLN 230 HB3 0.13 -0.12 0.05 -0.04 2.02 2.03 1pyfA1 GLN 230 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 1pyfA1 GLN 230 HG3 -0.09 0.12 0.05 -0.04 2.39 2.43 1pyfA1 GLN 230 HE21 -0.21 -0.06 -0.12 -0.04 6.97 6.54 1pyfA1 GLN 230 HE22 -0.21 0.08 -0.26 -0.04 7.69 7.26 1pyfA1 GLU 231 H -0.05 0.14 0.18 -0.55 8.60 8.33 1pyfA1 GLU 231 HA 0.03 0.16 0.39 -0.75 4.29 4.11 1pyfA1 GLU 231 HB2 -0.07 0.01 0.17 -0.04 2.09 2.16 1pyfA1 GLU 231 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.83 1pyfA1 GLU 231 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1pyfA1 GLU 231 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1pyfA1 HIS 232 H -0.06 0.05 -0.17 -0.55 8.41 7.68 1pyfA1 HIS 232 HA 0.02 0.10 0.39 -0.75 4.63 4.39 1pyfA1 HIS 232 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.12 1pyfA1 HIS 232 HB3 -0.15 0.05 -0.02 -0.04 3.20 3.03 1pyfA1 HIS 232 HD2 0.05 -0.04 -0.05 -0.04 6.97 6.88 1pyfA1 HIS 232 HE1 0.03 0.16 0.02 -0.04 7.75 7.91 1pyfA1 PHE 233 H 0.29 0.25 -0.61 -0.55 8.34 7.72 1pyfA1 PHE 233 HA 0.14 0.15 0.69 -0.75 4.62 4.85 1pyfA1 PHE 233 HB2 -0.07 0.30 0.04 -0.04 3.15 3.38 1pyfA1 PHE 233 HB3 -0.18 -0.05 0.03 -0.04 3.06 2.82 1pyfA1 PHE 233 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.13 1pyfA1 PHE 233 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.23 1pyfA1 PHE 233 HZ 0.12 0.16 0.01 -0.04 7.32 7.57 1pyfA1 LYS 234 H 0.13 0.39 -0.32 -0.55 8.42 8.07 1pyfA1 LYS 234 HA 0.02 0.24 1.04 -0.75 4.32 4.86 1pyfA1 LYS 234 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1pyfA1 LYS 234 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1pyfA1 LYS 234 HG2 0.02 0.09 -0.22 -0.04 1.46 1.31 1pyfA1 LYS 234 HG3 0.07 0.19 -0.20 -0.04 1.46 1.48 1pyfA1 LYS 234 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.53 1pyfA1 LYS 234 HD3 0.01 0.19 -0.23 -0.04 1.68 1.61 1pyfA1 LYS 234 HE2 0.02 -0.16 -0.29 -0.04 2.99 2.52 1pyfA1 LYS 234 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1pyfA1 GLY 235 H 0.05 0.18 0.16 -0.55 8.43 8.28 1pyfA1 GLY 235 HA2 0.06 0.10 0.36 -0.51 4.01 4.03 1pyfA1 GLY 235 HA3 0.06 -0.01 0.40 -0.51 4.01 3.94 1pyfA1 GLU 236 H 0.05 0.16 0.22 -0.55 8.60 8.48 1pyfA1 GLU 236 HA 0.05 0.09 0.51 -0.75 4.29 4.19 1pyfA1 GLU 236 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1pyfA1 GLU 236 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1pyfA1 GLU 236 HG2 0.03 -0.03 0.09 -0.04 2.34 2.38 1pyfA1 GLU 236 HG3 0.01 0.05 0.05 -0.04 2.34 2.42 1pyfA1 ARG 237 H 0.07 0.17 -0.05 -0.55 8.46 8.09 1pyfA1 ARG 237 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1pyfA1 ARG 237 HB2 0.06 -0.08 0.14 -0.04 1.90 1.98 1pyfA1 ARG 237 HB3 0.11 0.27 0.11 -0.04 1.80 2.25 1pyfA1 ARG 237 HG2 0.10 -0.01 -0.02 -0.04 1.67 1.71 1pyfA1 ARG 237 HG3 0.06 -0.04 0.05 -0.04 1.67 1.71 1pyfA1 ARG 237 HD2 0.16 -0.02 -0.22 -0.04 3.22 3.10 1pyfA1 ARG 237 HD3 0.11 -0.04 -0.06 -0.04 3.22 3.18 1pyfA1 PHE 238 H 0.22 0.43 -0.34 -0.55 8.34 8.10 1pyfA1 PHE 238 HA -0.02 0.25 0.44 -0.75 4.62 4.53 1pyfA1 PHE 238 HB2 0.06 -0.10 -0.54 -0.04 3.15 2.52 1pyfA1 PHE 238 HB3 0.04 0.13 -0.22 -0.04 3.06 2.97 1pyfA1 PHE 238 HD2 -0.05 0.09 -0.02 -0.04 7.28 7.26 1pyfA1 PHE 238 HE2 0.06 0.00 -0.07 -0.04 7.38 7.33 1pyfA1 PHE 238 HZ 0.09 -0.09 -0.07 -0.04 7.32 7.21 1pyfA1 LYS 239 H 0.09 0.30 -0.22 -0.55 8.42 8.04 1pyfA1 LYS 239 HA -0.26 -0.00 0.42 -0.75 4.32 3.72 1pyfA1 LYS 239 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1pyfA1 LYS 239 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.70 1pyfA1 LYS 239 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 1pyfA1 LYS 239 HG3 0.12 0.10 0.05 -0.04 1.46 1.69 1pyfA1 LYS 239 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.61 1pyfA1 LYS 239 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1pyfA1 LYS 239 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1pyfA1 LYS 239 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1pyfA1 GLU 240 H -0.03 0.58 -0.20 -0.55 8.60 8.40 1pyfA1 GLU 240 HA -0.08 -0.01 0.43 -0.75 4.29 3.88 1pyfA1 GLU 240 HB2 -0.02 0.09 0.25 -0.04 2.09 2.37 1pyfA1 GLU 240 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 1pyfA1 GLU 240 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1pyfA1 GLU 240 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1pyfA1 ASN 241 H -0.08 0.65 -0.11 -0.55 8.53 8.45 1pyfA1 ASN 241 HA -0.08 0.01 0.38 -0.75 4.76 4.32 1pyfA1 ASN 241 HB2 -0.12 0.17 0.21 -0.04 2.88 3.10 1pyfA1 ASN 241 HB3 -0.09 -0.11 -0.03 -0.04 2.79 2.52 1pyfA1 ASN 241 HD21 0.10 -0.15 0.01 -0.04 7.03 6.95 1pyfA1 ASN 241 HD22 0.02 0.27 0.07 -0.04 7.74 8.06 1pyfA1 ILE 242 H -0.32 0.61 -0.15 -0.55 8.25 7.84 1pyfA1 ILE 242 HA -0.14 0.01 0.40 -0.75 4.18 3.70 1pyfA1 ILE 242 HB -0.29 0.08 0.09 -0.04 1.89 1.73 1pyfA1 ILE 242 HG12 -1.01 0.25 -0.05 -0.04 1.49 0.64 1pyfA1 ILE 242 HG13 -0.70 -0.06 -0.40 -0.04 1.21 0.02 1pyfA1 ILE 242 HG23 -0.10 -0.05 -0.17 -0.04 0.93 0.57 1pyfA1 ILE 242 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.55 1pyfA1 ARG 243 H -0.13 0.56 -0.13 -0.55 8.46 8.21 1pyfA1 ARG 243 HA -0.07 -0.03 0.40 -0.75 4.34 3.88 1pyfA1 ARG 243 HB2 -0.09 0.15 0.18 -0.04 1.90 2.10 1pyfA1 ARG 243 HB3 -0.07 -0.03 -0.00 -0.04 1.80 1.65 1pyfA1 ARG 243 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.57 1pyfA1 ARG 243 HG3 -0.08 -0.02 0.07 -0.04 1.67 1.61 1pyfA1 ARG 243 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 1pyfA1 ARG 243 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1pyfA1 LYS 244 H -0.15 0.51 -0.12 -0.55 8.42 8.11 1pyfA1 LYS 244 HA -0.21 0.04 0.51 -0.75 4.32 3.90 1pyfA1 LYS 244 HB2 -0.34 0.05 0.11 -0.04 1.87 1.64 1pyfA1 LYS 244 HB3 -1.03 -0.00 -0.05 -0.04 1.79 0.67 1pyfA1 LYS 244 HG2 -0.38 -0.01 0.05 -0.04 1.46 1.08 1pyfA1 LYS 244 HG3 -0.24 0.04 0.07 -0.04 1.46 1.28 1pyfA1 LYS 244 HD2 -0.30 -0.08 -0.04 -0.04 1.69 1.23 1pyfA1 LYS 244 HD3 -0.68 0.18 0.03 -0.04 1.68 1.17 1pyfA1 LYS 244 HE2 -0.25 0.08 0.06 -0.04 2.99 2.84 1pyfA1 LYS 244 HE3 -0.18 -0.09 -0.00 -0.04 2.99 2.68 1pyfA1 VAL 245 H -0.01 0.58 -0.06 -0.55 8.24 8.20 1pyfA1 VAL 245 HA 0.22 0.01 0.38 -0.75 4.13 3.99 1pyfA1 VAL 245 HB -0.00 0.10 0.18 -0.04 2.12 2.36 1pyfA1 VAL 245 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 1pyfA1 VAL 245 HG23 0.07 0.07 0.00 -0.04 0.95 1.05 1pyfA1 ASN 246 H -0.02 0.53 -0.26 -0.55 8.53 8.24 1pyfA1 ASN 246 HA 0.00 -0.00 0.37 -0.75 4.76 4.38 1pyfA1 ASN 246 HB2 -0.03 0.15 0.15 -0.04 2.88 3.11 1pyfA1 ASN 246 HB3 -0.01 -0.08 0.09 -0.04 2.79 2.75 1pyfA1 ASN 246 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 1pyfA1 ASN 246 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 1pyfA1 LYS 247 H -0.00 0.41 -0.42 -0.55 8.42 7.86 1pyfA1 LYS 247 HA 0.04 0.01 0.51 -0.75 4.32 4.13 1pyfA1 LYS 247 HB2 0.01 0.24 0.15 -0.04 1.87 2.23 1pyfA1 LYS 247 HB3 0.17 -0.08 0.13 -0.04 1.79 1.97 1pyfA1 LYS 247 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 1pyfA1 LYS 247 HG3 -0.01 0.14 0.09 -0.04 1.46 1.64 1pyfA1 LYS 247 HD2 -0.07 0.04 0.02 -0.04 1.69 1.64 1pyfA1 LYS 247 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1pyfA1 LYS 247 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1pyfA1 LYS 247 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1pyfA1 LEU 248 H 0.07 0.53 -0.52 -0.55 8.37 7.89 1pyfA1 LEU 248 HA 0.14 0.07 0.67 -0.75 4.35 4.47 1pyfA1 LEU 248 HB2 0.05 0.24 0.12 -0.04 1.64 2.01 1pyfA1 LEU 248 HB3 0.05 -0.14 0.07 -0.04 1.64 1.58 1pyfA1 LEU 248 HG 0.18 0.16 0.03 -0.04 1.64 1.96 1pyfA1 LEU 248 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1pyfA1 LEU 248 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1pyfA1 ALA 249 H 0.03 0.56 -0.15 -0.55 8.40 8.29 1pyfA1 ALA 249 HA 0.03 -0.04 0.35 -0.75 4.34 3.92 1pyfA1 ALA 249 HB3 0.01 0.02 0.14 -0.04 1.41 1.55 1pyfA1 PRO 250 HA 0.00 0.05 0.42 -0.51 4.44 4.40 1pyfA1 PRO 250 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 1pyfA1 PRO 250 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1pyfA1 PRO 250 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 1pyfA1 PRO 250 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1pyfA1 PRO 250 HD2 0.02 0.34 -0.18 -0.04 3.68 3.82 1pyfA1 PRO 250 HD3 0.02 0.12 0.03 -0.04 3.65 3.78 1pyfA1 ILE 251 H 0.05 0.31 -0.29 -0.55 8.25 7.77 1pyfA1 ILE 251 HA 0.09 0.03 0.44 -0.75 4.18 3.99 1pyfA1 ILE 251 HB 0.10 0.13 0.10 -0.04 1.89 2.18 1pyfA1 ILE 251 HG12 0.05 -0.06 0.01 -0.04 1.49 1.46 1pyfA1 ILE 251 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 1pyfA1 ILE 251 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.94 1pyfA1 ILE 251 HD13 0.19 0.01 0.02 -0.04 0.88 1.06 1pyfA1 ALA 252 H 0.07 0.49 -0.10 -0.55 8.40 8.31 1pyfA1 ALA 252 HA 0.12 0.01 0.27 -0.75 4.34 3.99 1pyfA1 ALA 252 HB3 0.06 0.04 -0.20 -0.04 1.41 1.27 1pyfA1 GLU 253 H 0.04 0.60 -0.08 -0.55 8.60 8.61 1pyfA1 GLU 253 HA 0.03 0.03 0.39 -0.75 4.29 3.99 1pyfA1 GLU 253 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 1pyfA1 GLU 253 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1pyfA1 GLU 253 HG2 0.02 0.10 0.12 -0.04 2.34 2.54 1pyfA1 GLU 253 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 1pyfA1 LYS 254 H 0.02 0.49 -0.20 -0.55 8.42 8.16 1pyfA1 LYS 254 HA -0.06 -0.01 0.43 -0.75 4.32 3.93 1pyfA1 LYS 254 HB2 -0.06 -0.03 0.15 -0.04 1.87 1.90 1pyfA1 LYS 254 HB3 -0.04 0.12 0.19 -0.04 1.79 2.02 1pyfA1 LYS 254 HG2 -0.44 0.04 -0.23 -0.04 1.46 0.80 1pyfA1 LYS 254 HG3 -0.15 -0.04 0.07 -0.04 1.46 1.30 1pyfA1 LYS 254 HD2 -0.13 -0.05 0.00 -0.04 1.69 1.48 1pyfA1 LYS 254 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1pyfA1 LYS 254 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1pyfA1 LYS 254 HE3 -0.12 0.06 0.00 -0.04 2.99 2.89 1pyfA1 HIS 255 H 0.12 0.40 -0.35 -0.55 8.41 8.04 1pyfA1 HIS 255 HA 0.01 0.11 0.65 -0.75 4.63 4.65 1pyfA1 HIS 255 HB2 0.03 0.03 0.02 -0.04 3.26 3.30 1pyfA1 HIS 255 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 1pyfA1 HIS 255 HD2 0.03 0.24 -0.00 -0.04 6.97 7.19 1pyfA1 HIS 255 HE1 0.02 0.20 0.05 -0.04 7.75 7.98 1pyfA1 ASN 256 H 0.04 0.43 -0.43 -0.55 8.53 8.03 1pyfA1 ASN 256 HA 0.03 0.01 0.35 -0.75 4.76 4.39 1pyfA1 ASN 256 HB2 0.02 0.16 -0.12 -0.04 2.88 2.90 1pyfA1 ASN 256 HB3 0.01 -0.10 0.23 -0.04 2.79 2.89 1pyfA1 ASN 256 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 1pyfA1 ASN 256 HD22 0.00 0.03 -0.17 -0.04 7.74 7.56 1pyfA1 VAL 257 H 0.08 0.46 -0.13 -0.55 8.24 8.10 1pyfA1 VAL 257 HA 0.00 0.16 0.69 -0.75 4.13 4.23 1pyfA1 VAL 257 HB 0.01 -0.22 0.11 -0.04 2.12 1.97 1pyfA1 VAL 257 HG13 -0.04 0.10 -0.27 -0.04 0.97 0.71 1pyfA1 VAL 257 HG23 0.11 0.01 -0.23 -0.04 0.95 0.80 1pyfA1 ASP 258 H 0.71 0.10 0.10 -0.55 8.40 8.77 1pyfA1 ASP 258 HA 0.10 0.26 0.87 -0.75 4.63 5.10 1pyfA1 ASP 258 HB2 0.05 -0.06 0.02 -0.04 2.71 2.68 1pyfA1 ASP 258 HB3 0.03 0.00 0.12 -0.04 2.70 2.80 1pyfA1 ILE 259 H 0.01 0.21 0.11 -0.55 8.25 8.02 1pyfA1 ILE 259 HA 0.01 0.04 0.28 -0.75 4.18 3.76 1pyfA1 ILE 259 HB -0.03 0.12 -0.00 -0.04 1.89 1.94 1pyfA1 ILE 259 HG12 0.02 -0.01 -0.19 -0.04 1.49 1.27 1pyfA1 ILE 259 HG13 0.01 -0.04 0.02 -0.04 1.21 1.17 1pyfA1 ILE 259 HG23 -0.03 0.03 -0.18 -0.04 0.93 0.70 1pyfA1 ILE 259 HD13 0.00 0.05 -0.04 -0.04 0.88 0.85 1pyfA1 PRO 260 HA -0.10 0.11 0.42 -0.51 4.44 4.35 1pyfA1 PRO 260 HB2 -0.20 0.04 -0.05 -0.04 2.28 2.03 1pyfA1 PRO 260 HB3 -0.11 -0.05 0.09 -0.04 2.02 1.90 1pyfA1 PRO 260 HG2 -0.50 0.01 -0.04 -0.04 2.03 1.46 1pyfA1 PRO 260 HG3 -0.18 0.07 0.04 -0.04 2.03 1.92 1pyfA1 PRO 260 HD2 -0.09 -0.04 -0.00 -0.04 3.68 3.50 1pyfA1 PRO 260 HD3 -0.09 0.33 0.16 -0.04 3.65 4.01 1pyfA1 HIS 261 H -0.26 0.25 -0.41 -0.55 8.41 7.44 1pyfA1 HIS 261 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1pyfA1 HIS 261 HB2 0.01 0.11 0.03 -0.04 3.26 3.38 1pyfA1 HIS 261 HB3 0.01 0.08 -0.05 -0.04 3.20 3.20 1pyfA1 HIS 261 HD2 0.03 0.00 -0.00 -0.04 6.97 6.96 1pyfA1 HIS 261 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1pyfA1 ILE 262 H 0.04 0.34 -0.16 -0.55 8.25 7.92 1pyfA1 ILE 262 HA -0.01 0.08 0.44 -0.75 4.18 3.93 1pyfA1 ILE 262 HB -0.00 0.13 0.11 -0.04 1.89 2.08 1pyfA1 ILE 262 HG12 0.06 0.09 -0.13 -0.04 1.49 1.47 1pyfA1 ILE 262 HG13 0.06 -0.07 -0.22 -0.04 1.21 0.94 1pyfA1 ILE 262 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 1pyfA1 ILE 262 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.63 1pyfA1 VAL 263 H -0.09 0.46 -0.10 -0.55 8.24 7.96 1pyfA1 VAL 263 HA -0.28 0.03 0.37 -0.75 4.13 3.49 1pyfA1 VAL 263 HB -0.14 0.03 0.14 -0.04 2.12 2.10 1pyfA1 VAL 263 HG13 -0.41 -0.03 -0.07 -0.04 0.97 0.41 1pyfA1 VAL 263 HG23 -0.22 0.06 0.04 -0.04 0.95 0.79 1pyfA1 LEU 264 H -0.05 0.64 -0.05 -0.55 8.37 8.36 1pyfA1 LEU 264 HA 0.16 -0.04 0.41 -0.75 4.35 4.12 1pyfA1 LEU 264 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 1pyfA1 LEU 264 HB3 0.12 0.01 0.01 -0.04 1.64 1.74 1pyfA1 LEU 264 HG 0.04 0.12 0.07 -0.04 1.64 1.83 1pyfA1 LEU 264 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1pyfA1 LEU 264 HD23 0.24 -0.04 -0.06 -0.04 0.89 0.98 1pyfA1 ALA 265 H 0.02 0.52 -0.23 -0.55 8.40 8.17 1pyfA1 ALA 265 HA 0.02 0.09 0.48 -0.75 4.34 4.18 1pyfA1 ALA 265 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 1pyfA1 TRP 266 H 0.09 0.43 -0.34 -0.55 7.97 7.61 1pyfA1 TRP 266 HA -0.05 0.01 0.43 -0.75 4.62 4.25 1pyfA1 TRP 266 HB2 -0.15 0.04 0.08 -0.04 3.23 3.16 1pyfA1 TRP 266 HB3 -0.35 0.11 0.13 -0.04 3.23 3.08 1pyfA1 TRP 266 HD1 -0.01 -0.05 -0.02 -0.04 7.22 7.10 1pyfA1 TRP 266 HE1 0.03 0.24 0.09 -0.04 10.20 10.52 1pyfA1 TRP 266 HE3 -0.10 0.06 -0.35 -0.04 7.59 7.16 1pyfA1 TRP 266 HZ2 0.07 -0.02 -0.05 -0.04 7.44 7.40 1pyfA1 TRP 266 HZ3 0.37 -0.06 -0.14 -0.04 7.13 7.25 1pyfA1 TRP 266 HH2 0.18 -0.02 -0.07 -0.04 7.19 7.24 1pyfA1 TYR 267 H 0.02 0.38 -0.13 -0.55 8.29 8.01 1pyfA1 TYR 267 HA 0.25 -0.04 0.39 -0.75 4.56 4.42 1pyfA1 TYR 267 HB2 0.16 0.15 0.09 -0.04 3.06 3.42 1pyfA1 TYR 267 HB3 0.24 -0.04 -0.05 -0.04 2.98 3.09 1pyfA1 TYR 267 HD2 0.40 0.00 -0.04 -0.04 7.15 7.47 1pyfA1 TYR 267 HE2 -0.06 -0.07 -0.10 -0.04 6.85 6.58 1pyfA1 LEU 268 H 0.13 0.45 -0.19 -0.55 8.37 8.22 1pyfA1 LEU 268 HA 0.03 0.07 0.32 -0.75 4.35 4.01 1pyfA1 LEU 268 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1pyfA1 LEU 268 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1pyfA1 LEU 268 HG 0.09 -0.04 -0.05 -0.04 1.64 1.60 1pyfA1 LEU 268 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1pyfA1 LEU 268 HD23 -0.00 0.01 -0.26 -0.04 0.89 0.59 1pyfA1 ALA 269 H -0.10 0.26 -0.48 -0.55 8.40 7.53 1pyfA1 ALA 269 HA -0.11 0.06 0.45 -0.75 4.34 3.99 1pyfA1 ALA 269 HB3 -0.23 -0.02 0.07 -0.04 1.41 1.20 1pyfA1 ARG 270 H -0.20 0.39 -0.40 -0.55 8.46 7.70 1pyfA1 ARG 270 HA -0.27 0.00 0.52 -0.75 4.34 3.84 1pyfA1 ARG 270 HB2 -0.16 0.14 0.14 -0.04 1.90 1.98 1pyfA1 ARG 270 HB3 -0.27 -0.22 0.04 -0.04 1.80 1.31 1pyfA1 ARG 270 HG2 -0.39 0.21 0.12 -0.04 1.67 1.56 1pyfA1 ARG 270 HG3 0.08 -0.12 0.03 -0.04 1.67 1.62 1pyfA1 ARG 270 HD2 -0.48 0.04 -0.00 -0.04 3.22 2.74 1pyfA1 ARG 270 HD3 -0.31 -0.06 -0.03 -0.04 3.22 2.78 1pyfA1 PRO 271 HA -0.12 0.18 0.39 -0.51 4.44 4.37 1pyfA1 PRO 271 HB2 -0.13 -0.03 -0.02 -0.04 2.28 2.06 1pyfA1 PRO 271 HB3 -0.09 0.03 0.11 -0.04 2.02 2.02 1pyfA1 PRO 271 HG2 -0.09 -0.04 0.09 -0.04 2.03 1.95 1pyfA1 PRO 271 HG3 -0.09 0.06 0.11 -0.04 2.03 2.07 1pyfA1 PRO 271 HD2 -0.16 -0.02 0.21 -0.04 3.68 3.67 1pyfA1 PRO 271 HD3 -0.16 0.19 0.28 -0.04 3.65 3.92 1pyfA1 GLU 272 H -0.32 -0.01 -0.40 -0.55 8.60 7.32 1pyfA1 GLU 272 HA -0.23 0.14 0.39 -0.75 4.29 3.84 1pyfA1 GLU 272 HB2 -1.14 -0.01 -0.04 -0.04 2.09 0.86 1pyfA1 GLU 272 HB3 -0.79 -0.05 0.04 -0.04 1.99 1.14 1pyfA1 GLU 272 HG2 -0.67 -0.09 0.00 -0.04 2.34 1.55 1pyfA1 GLU 272 HG3 -0.31 0.06 -0.05 -0.04 2.34 2.00 1pyfA1 ILE 273 H -0.18 0.49 -0.35 -0.55 8.25 7.66 1pyfA1 ILE 273 HA -0.03 0.09 0.98 -0.75 4.18 4.46 1pyfA1 ILE 273 HB -0.03 0.26 0.08 -0.04 1.89 2.15 1pyfA1 ILE 273 HG12 0.13 0.21 -0.10 -0.04 1.49 1.69 1pyfA1 ILE 273 HG13 -0.32 -0.24 -0.37 -0.04 1.21 0.25 1pyfA1 ILE 273 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 1pyfA1 ILE 273 HD13 0.12 -0.03 -0.07 -0.04 0.88 0.85 1pyfA1 ASP 274 H -0.02 0.03 0.16 -0.55 8.40 8.02 1pyfA1 ASP 274 HA -0.05 0.31 0.91 -0.75 4.63 5.06 1pyfA1 ASP 274 HB2 -0.03 -0.09 -0.09 -0.04 2.71 2.45 1pyfA1 ASP 274 HB3 -0.04 -0.01 -0.09 -0.04 2.70 2.52 1pyfA1 ILE 275 H -0.01 0.11 0.10 -0.55 8.25 7.90 1pyfA1 ILE 275 HA -0.03 0.34 0.77 -0.75 4.18 4.51 1pyfA1 ILE 275 HB -0.02 0.09 -0.32 -0.04 1.89 1.60 1pyfA1 ILE 275 HG12 0.01 -0.04 -0.32 -0.04 1.49 1.10 1pyfA1 ILE 275 HG13 -0.02 0.08 -0.26 -0.04 1.21 0.96 1pyfA1 ILE 275 HG23 -0.00 -0.05 -0.22 -0.04 0.93 0.61 1pyfA1 ILE 275 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.61 1pyfA1 LEU 276 H 0.01 0.66 0.27 -0.55 8.37 8.77 1pyfA1 LEU 276 HA 0.05 0.14 0.88 -0.75 4.35 4.67 1pyfA1 LEU 276 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 1pyfA1 LEU 276 HB3 0.10 -0.14 0.03 -0.04 1.64 1.58 1pyfA1 LEU 276 HG 0.10 0.09 -0.22 -0.04 1.64 1.57 1pyfA1 LEU 276 HD13 0.20 0.04 0.01 -0.04 0.93 1.14 1pyfA1 LEU 276 HD23 0.16 -0.00 -0.00 -0.04 0.89 1.01 1pyfA1 ILE 277 H 0.04 0.16 -0.02 -0.55 8.25 7.87 1pyfA1 ILE 277 HA 0.04 0.32 0.82 -0.75 4.18 4.60 1pyfA1 ILE 277 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1pyfA1 ILE 277 HG12 0.02 0.02 -0.29 -0.04 1.49 1.20 1pyfA1 ILE 277 HG13 0.01 -0.02 -0.67 -0.04 1.21 0.49 1pyfA1 ILE 277 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.53 1pyfA1 ILE 277 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 1pyfA1 PRO 278 HA 0.06 -0.08 0.57 -0.51 4.44 4.47 1pyfA1 PRO 278 HB2 0.05 0.07 0.05 -0.04 2.28 2.41 1pyfA1 PRO 278 HB3 0.07 -0.04 0.07 -0.04 2.02 2.08 1pyfA1 PRO 278 HG2 0.06 0.08 0.03 -0.04 2.03 2.15 1pyfA1 PRO 278 HG3 0.07 0.08 0.03 -0.04 2.03 2.17 1pyfA1 PRO 278 HD2 0.06 0.39 0.07 -0.04 3.68 4.16 1pyfA1 PRO 278 HD3 0.07 0.04 -0.22 -0.04 3.65 3.50 1pyfA1 GLY 279 H 0.04 -0.03 0.17 -0.55 8.43 8.07 1pyfA1 GLY 279 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 1pyfA1 GLY 279 HA3 0.01 -0.08 0.32 -0.51 4.01 3.75 1pyfA1 ALA 280 H -0.04 0.34 0.19 -0.55 8.40 8.34 1pyfA1 ALA 280 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1pyfA1 ALA 280 HB3 -0.01 0.08 -0.17 -0.04 1.41 1.27 1pyfA1 LYS 281 H -0.05 0.06 0.17 -0.55 8.42 8.05 1pyfA1 LYS 281 HA -0.13 0.22 0.91 -0.75 4.32 4.58 1pyfA1 LYS 281 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.82 1pyfA1 LYS 281 HB3 -0.10 0.03 0.03 -0.04 1.79 1.71 1pyfA1 LYS 281 HG2 -0.30 0.04 0.02 -0.04 1.46 1.18 1pyfA1 LYS 281 HG3 -0.22 -0.05 -0.23 -0.04 1.46 0.92 1pyfA1 LYS 281 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 1pyfA1 LYS 281 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 1pyfA1 LYS 281 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.80 1pyfA1 LYS 281 HE3 -0.43 0.04 -0.04 -0.04 2.99 2.52 1pyfA1 ARG 282 H -0.03 -0.00 0.17 -0.55 8.46 8.05 1pyfA1 ARG 282 HA -0.02 0.35 0.95 -0.75 4.34 4.86 1pyfA1 ARG 282 HB2 -0.01 -0.10 -0.00 -0.04 1.90 1.74 1pyfA1 ARG 282 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 1pyfA1 ARG 282 HG2 -0.02 0.14 -0.18 -0.04 1.67 1.56 1pyfA1 ARG 282 HG3 -0.03 -0.08 -0.17 -0.04 1.67 1.35 1pyfA1 ARG 282 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1pyfA1 ARG 282 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.20 1pyfA1 ALA 283 H -0.00 0.24 0.12 -0.55 8.40 8.21 1pyfA1 ALA 283 HA 0.00 0.15 0.33 -0.75 4.34 4.06 1pyfA1 ALA 283 HB3 0.01 0.05 -0.00 -0.04 1.41 1.42 1pyfA1 ASP 284 H 0.00 0.05 -0.21 -0.55 8.40 7.70 1pyfA1 ASP 284 HA 0.01 0.18 0.39 -0.75 4.63 4.46 1pyfA1 ASP 284 HB2 0.01 0.08 0.02 -0.04 2.71 2.79 1pyfA1 ASP 284 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 1pyfA1 GLN 285 H 0.01 0.15 -0.25 -0.55 8.47 7.83 1pyfA1 GLN 285 HA 0.03 0.12 0.53 -0.75 4.36 4.28 1pyfA1 GLN 285 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.25 1pyfA1 GLN 285 HB3 0.01 0.09 0.06 -0.04 2.02 2.14 1pyfA1 GLN 285 HG2 0.01 0.09 0.02 -0.04 2.40 2.48 1pyfA1 GLN 285 HG3 0.01 -0.07 -0.00 -0.04 2.39 2.29 1pyfA1 GLN 285 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1pyfA1 GLN 285 HE22 0.00 0.09 0.00 -0.04 7.69 7.74 1pyfA1 LEU 286 H 0.01 0.25 -0.13 -0.55 8.37 7.95 1pyfA1 LEU 286 HA 0.04 0.11 0.44 -0.75 4.35 4.18 1pyfA1 LEU 286 HB2 0.01 -0.06 -0.04 -0.04 1.64 1.50 1pyfA1 LEU 286 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 1pyfA1 LEU 286 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 1pyfA1 LEU 286 HD13 0.01 0.01 -0.37 -0.04 0.93 0.54 1pyfA1 LEU 286 HD23 0.04 0.00 -0.12 -0.04 0.89 0.78 1pyfA1 ILE 287 H 0.02 0.45 -0.13 -0.55 8.25 8.04 1pyfA1 ILE 287 HA 0.02 0.11 0.34 -0.75 4.18 3.90 1pyfA1 ILE 287 HB 0.02 0.02 0.11 -0.04 1.89 2.00 1pyfA1 ILE 287 HG12 0.00 0.07 0.00 -0.04 1.49 1.52 1pyfA1 ILE 287 HG13 0.01 0.05 0.05 -0.04 1.21 1.27 1pyfA1 ILE 287 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 1pyfA1 ILE 287 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 1pyfA1 ASP 288 H 0.05 0.31 -0.36 -0.55 8.40 7.85 1pyfA1 ASP 288 HA 0.07 0.03 0.41 -0.75 4.63 4.39 1pyfA1 ASP 288 HB2 0.07 0.00 0.13 -0.04 2.71 2.87 1pyfA1 ASP 288 HB3 0.09 0.12 0.09 -0.04 2.70 2.95 1pyfA1 ASN 289 H 0.09 0.36 -0.31 -0.55 8.53 8.12 1pyfA1 ASN 289 HA 0.24 0.12 0.85 -0.75 4.76 5.22 1pyfA1 ASN 289 HB2 0.08 0.09 0.15 -0.04 2.88 3.15 1pyfA1 ASN 289 HB3 0.10 0.01 0.10 -0.04 2.79 2.96 1pyfA1 ASN 289 HD21 0.00 -0.11 -0.04 -0.04 7.03 6.84 1pyfA1 ASN 289 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1pyfA1 ILE 290 H 0.09 0.41 -0.33 -0.55 8.25 7.87 1pyfA1 ILE 290 HA 0.22 0.06 0.39 -0.75 4.18 4.09 1pyfA1 ILE 290 HB 0.06 0.13 0.13 -0.04 1.89 2.17 1pyfA1 ILE 290 HG12 0.15 0.02 -0.02 -0.04 1.49 1.59 1pyfA1 ILE 290 HG13 0.08 0.04 -0.03 -0.04 1.21 1.26 1pyfA1 ILE 290 HG23 0.12 0.01 -0.06 -0.04 0.93 0.96 1pyfA1 ILE 290 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 1pyfA1 LYS 291 H 0.04 0.29 -0.27 -0.55 8.42 7.92 1pyfA1 LYS 291 HA -0.02 0.05 0.31 -0.75 4.32 3.90 1pyfA1 LYS 291 HB2 -0.52 -0.01 0.02 -0.04 1.87 1.32 1pyfA1 LYS 291 HB3 -0.29 -0.00 0.01 -0.04 1.79 1.46 1pyfA1 LYS 291 HG2 -0.08 -0.02 0.08 -0.04 1.46 1.40 1pyfA1 LYS 291 HG3 -0.08 0.19 0.16 -0.04 1.46 1.69 1pyfA1 LYS 291 HD2 -0.58 -0.10 0.06 -0.04 1.69 1.03 1pyfA1 LYS 291 HD3 -0.20 0.06 0.06 -0.04 1.68 1.56 1pyfA1 LYS 291 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 1pyfA1 LYS 291 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1pyfA1 THR 292 H 0.12 0.29 -0.48 -0.55 8.28 7.67 1pyfA1 THR 292 HA 0.08 -0.04 0.38 -0.75 4.39 4.06 1pyfA1 THR 292 HB 0.09 0.15 0.06 -0.04 4.32 4.58 1pyfA1 THR 292 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1pyfA1 ALA 293 H 0.05 0.46 -0.25 -0.55 8.40 8.12 1pyfA1 ALA 293 HA -0.08 0.05 0.32 -0.75 4.34 3.87 1pyfA1 ALA 293 HB3 -0.10 0.01 0.07 -0.04 1.41 1.34 1pyfA1 ASP 294 H 0.02 0.39 -0.32 -0.55 8.40 7.95 1pyfA1 ASP 294 HA 0.02 0.16 0.73 -0.75 4.63 4.79 1pyfA1 ASP 294 HB2 0.02 0.09 0.08 -0.04 2.71 2.86 1pyfA1 ASP 294 HB3 0.03 -0.07 0.13 -0.04 2.70 2.74 1pyfA1 VAL 295 H -0.00 0.47 -0.23 -0.55 8.24 7.93 1pyfA1 VAL 295 HA 0.02 0.04 0.48 -0.75 4.13 3.92 1pyfA1 VAL 295 HB -0.03 0.15 0.13 -0.04 2.12 2.33 1pyfA1 VAL 295 HG13 -0.22 -0.06 -0.27 -0.04 0.97 0.39 1pyfA1 VAL 295 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1pyfA1 THR 296 H 0.06 0.17 0.10 -0.55 8.28 8.06 1pyfA1 THR 296 HA -0.01 0.24 0.88 -0.75 4.39 4.75 1pyfA1 THR 296 HB 0.07 -0.08 0.16 -0.04 4.32 4.42 1pyfA1 THR 296 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1pyfA1 LEU 297 H -0.04 0.24 -0.04 -0.55 8.37 7.98 1pyfA1 LEU 297 HA -0.03 0.03 0.49 -0.75 4.35 4.10 1pyfA1 LEU 297 HB2 -0.00 0.07 0.02 -0.04 1.64 1.69 1pyfA1 LEU 297 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.54 1pyfA1 LEU 297 HG -0.09 0.07 -0.14 -0.04 1.64 1.43 1pyfA1 LEU 297 HD13 0.12 0.04 -0.18 -0.04 0.93 0.86 1pyfA1 LEU 297 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.47 1pyfA1 SER 298 H 0.16 0.05 0.18 -0.55 8.46 8.30 1pyfA1 SER 298 HA 0.06 0.26 0.60 -0.75 4.49 4.65 1pyfA1 SER 298 HB2 0.05 -0.06 0.19 -0.04 3.95 4.10 1pyfA1 SER 298 HB3 0.08 0.17 0.15 -0.04 3.93 4.28 1pyfA1 GLN 299 H 0.04 0.20 0.18 -0.55 8.47 8.34 1pyfA1 GLN 299 HA 0.04 0.18 0.46 -0.75 4.36 4.28 1pyfA1 GLN 299 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 1pyfA1 GLN 299 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 1pyfA1 GLN 299 HG2 0.01 0.01 0.09 -0.04 2.40 2.48 1pyfA1 GLN 299 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1pyfA1 GLN 299 HE21 -0.02 0.09 0.01 -0.04 6.97 7.00 1pyfA1 GLN 299 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 1pyfA1 GLU 300 H 0.06 0.07 -0.14 -0.55 8.60 8.05 1pyfA1 GLU 300 HA 0.09 0.12 0.44 -0.75 4.29 4.19 1pyfA1 GLU 300 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 1pyfA1 GLU 300 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1pyfA1 GLU 300 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1pyfA1 GLU 300 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 1pyfA1 ASP 301 H 0.11 0.05 -0.29 -0.55 8.40 7.72 1pyfA1 ASP 301 HA 0.18 0.07 0.47 -0.75 4.63 4.59 1pyfA1 ASP 301 HB2 0.14 0.12 0.10 -0.04 2.71 3.03 1pyfA1 ASP 301 HB3 0.17 0.06 -0.04 -0.04 2.70 2.85 1pyfA1 ILE 302 H 0.15 0.52 -0.17 -0.55 8.25 8.20 1pyfA1 ILE 302 HA 0.49 0.04 0.37 -0.75 4.18 4.33 1pyfA1 ILE 302 HB 0.08 0.04 0.12 -0.04 1.89 2.09 1pyfA1 ILE 302 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 1pyfA1 ILE 302 HG13 0.08 -0.01 -0.06 -0.04 1.21 1.18 1pyfA1 ILE 302 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 1pyfA1 ILE 302 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.68 1pyfA1 SER 303 H 0.17 0.54 -0.15 -0.55 8.46 8.47 1pyfA1 SER 303 HA 0.19 0.04 0.41 -0.75 4.49 4.38 1pyfA1 SER 303 HB2 0.11 0.06 0.11 -0.04 3.95 4.19 1pyfA1 SER 303 HB3 0.14 0.01 0.12 -0.04 3.93 4.16 1pyfA1 PHE 304 H 0.29 0.48 -0.22 -0.55 8.34 8.35 1pyfA1 PHE 304 HA 0.05 0.00 0.40 -0.75 4.62 4.32 1pyfA1 PHE 304 HB2 0.05 0.01 0.14 -0.04 3.15 3.31 1pyfA1 PHE 304 HB3 0.07 0.10 0.18 -0.04 3.06 3.37 1pyfA1 PHE 304 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 1pyfA1 PHE 304 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 1pyfA1 PHE 304 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 1pyfA1 ILE 305 H 0.23 0.58 -0.17 -0.55 8.25 8.34 1pyfA1 ILE 305 HA -0.16 0.00 0.38 -0.75 4.18 3.65 1pyfA1 ILE 305 HB -0.07 0.11 0.08 -0.04 1.89 1.97 1pyfA1 ILE 305 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.44 1pyfA1 ILE 305 HG13 0.24 0.10 0.06 -0.04 1.21 1.56 1pyfA1 ILE 305 HG23 -0.89 -0.01 -0.15 -0.04 0.93 -0.16 1pyfA1 ILE 305 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 1pyfA1 ASP 306 H 0.26 0.51 -0.19 -0.55 8.40 8.44 1pyfA1 ASP 306 HA 0.12 0.01 0.39 -0.75 4.63 4.39 1pyfA1 ASP 306 HB2 0.57 0.01 0.08 -0.04 2.71 3.33 1pyfA1 ASP 306 HB3 0.24 0.11 0.18 -0.04 2.70 3.19 1pyfA1 LYS 307 H -0.02 0.55 -0.18 -0.55 8.42 8.22 1pyfA1 LYS 307 HA -0.03 0.04 0.43 -0.75 4.32 4.02 1pyfA1 LYS 307 HB2 -0.10 0.06 0.12 -0.04 1.87 1.90 1pyfA1 LYS 307 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 1pyfA1 LYS 307 HG2 0.05 0.21 0.06 -0.04 1.46 1.73 1pyfA1 LYS 307 HG3 0.03 -0.08 -0.00 -0.04 1.46 1.37 1pyfA1 LYS 307 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1pyfA1 LYS 307 HD3 0.04 0.02 -0.13 -0.04 1.68 1.56 1pyfA1 LYS 307 HE2 0.06 0.00 -0.04 -0.04 2.99 2.98 1pyfA1 LYS 307 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1pyfA1 LEU 308 H -0.39 0.64 -0.04 -0.55 8.37 8.03 1pyfA1 LEU 308 HA -0.39 -0.03 0.40 -0.75 4.35 3.58 1pyfA1 LEU 308 HB2 -1.00 -0.03 0.10 -0.04 1.64 0.66 1pyfA1 LEU 308 HB3 -0.46 0.07 0.12 -0.04 1.64 1.33 1pyfA1 LEU 308 HG -1.04 -0.01 -0.22 -0.04 1.64 0.33 1pyfA1 LEU 308 HD13 -0.35 -0.03 0.07 -0.04 0.93 0.59 1pyfA1 LEU 308 HD23 -0.17 0.03 -0.06 -0.04 0.89 0.65 1pyfA1 PHE 309 H -0.08 0.47 -0.41 -0.55 8.34 7.77 1pyfA1 PHE 309 HA -0.17 0.11 0.79 -0.75 4.62 4.60 1pyfA1 PHE 309 HB2 -0.37 0.15 0.09 -0.04 3.15 2.98 1pyfA1 PHE 309 HB3 -0.24 0.06 0.21 -0.04 3.06 3.04 1pyfA1 PHE 309 HD2 -0.28 0.11 -0.06 -0.04 7.28 7.01 1pyfA1 PHE 309 HE2 -0.19 -0.03 -0.11 -0.04 7.38 7.01 1pyfA1 PHE 309 HZ -0.15 -0.04 -0.28 -0.04 7.32 6.81 1pyfA1 ALA 310 H -0.09 0.36 -0.51 -0.55 8.40 7.62 1pyfA1 ALA 310 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1pyfA1 ALA 310 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 1pyfA1 PRO 311 HA 0.02 -0.04 0.42 -0.51 4.44 4.34 1pyfA1 PRO 311 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1pyfA1 PRO 311 HB3 0.03 -0.09 0.05 -0.04 2.02 1.97 1pyfA1 PRO 311 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 1pyfA1 PRO 311 HG3 0.04 -0.02 0.07 -0.04 2.03 2.08 1pyfA1 PRO 311 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 1pyfA1 PRO 311 HD3 0.05 0.21 0.25 -0.04 3.65 4.12 1pyfA1 GLY 312 H 0.02 0.02 0.08 -0.55 8.43 8.00 1pyfA1 GLY 312 HA2 -0.01 0.23 0.40 -0.51 4.01 4.13 1pyfA1 GLY 312 HA3 0.00 0.02 0.19 -0.51 4.01 3.71