============================================================================= 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. TYR 3 0.840 28.271 -27.833 31.342 -99.200 -91.000 PHE 8 1.000 23.457 -25.008 32.272 -99.200 -91.000 TYR 30 0.840 35.468 -20.535 37.174 -99.200 -91.000 TYR 38 0.840 25.534 -25.469 19.883 -99.200 -91.000 TYR 44 0.840 20.258 -18.280 22.113 -99.200 -91.000 TYR 64 0.840 37.912 -21.693 24.636 -99.200 -91.000 TYR 93 0.840 39.310 -3.588 37.225 -99.200 -91.000 PHE 100 1.000 38.916 -15.025 28.047 -99.200 -91.000 TRP 121 1.040 36.402 -9.916 23.420 -99.200 -91.000 TRP6 121 1.020 35.905 -12.091 24.201 -99.200 -91.000 PHE 122 1.000 37.138 -4.101 28.408 -99.200 -91.000 TYR 125 0.840 45.382 -8.044 36.641 -99.200 -91.000 TYR 149 0.840 36.277 1.480 21.625 -99.200 -91.000 PHE 151 1.000 35.241 -9.002 17.031 -99.200 -91.000 HIS 154 0.900 41.391 -1.528 27.569 -99.200 -91.000 HIS 168 0.900 28.176 -5.747 9.887 -99.200 -91.000 PHE 175 1.000 37.908 -6.975 13.803 -99.200 -91.000 TYR 179 0.840 50.291 -3.192 27.629 -99.200 -91.000 PHE 185 1.000 43.412 -8.051 16.356 -99.200 -91.000 TYR 191 0.840 31.105 -4.711 6.335 -99.200 -91.000 HIS 196 0.900 40.541 5.374 13.793 -99.200 -91.000 PHE 198 1.000 41.106 -4.691 11.179 -99.200 -91.000 HIS 205 0.900 55.182 -5.643 23.846 -99.200 -91.000 PHE 207 1.000 47.947 -7.192 16.958 -99.200 -91.000 TYR 215 0.840 34.380 -3.159 2.883 -99.200 -91.000 TYR 244 0.840 44.814 -2.705 5.812 -99.200 -91.000 TYR 245 0.840 38.547 -2.150 -0.138 -99.200 -91.000 HIS 268 0.900 41.515 -0.217 -3.709 -99.200 -91.000 TYR 278 0.840 50.572 13.582 12.695 -99.200 -91.000 HIS 291 0.900 45.577 0.669 -6.135 -99.200 -91.000 PHE 307 1.000 51.068 14.039 17.426 -99.200 -91.000 TYR 317 0.840 58.725 18.345 16.504 -99.200 -91.000 TYR 318 0.840 55.960 11.312 20.330 -99.200 -91.000 TYR 338 0.840 54.401 16.647 -3.519 -99.200 -91.000 TYR 349 0.840 69.736 9.678 9.064 -99.200 -91.000 TYR 367 0.840 60.739 19.756 1.819 -99.200 -91.000 HIS 370 0.900 71.483 13.573 8.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pyhA1 MET 1 HA -0.06 -0.13 0.16 -0.75 4.52 3.73 2pyhA1 MET 1 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.10 2pyhA1 MET 1 HB3 -0.06 -0.00 -0.02 -0.04 2.03 1.92 2pyhA1 MET 1 HG2 -0.67 0.36 -0.00 -0.04 2.63 2.28 2pyhA1 MET 1 HG3 -0.20 -0.18 0.14 -0.04 2.56 2.28 2pyhA1 MET 1 HE3 -0.04 -0.02 0.03 -0.04 2.10 2.03 2pyhA1 ASP 2 H -0.25 0.05 0.13 -0.55 8.40 7.79 2pyhA1 ASP 2 HA -0.06 0.11 0.79 -0.75 4.63 4.71 2pyhA1 ASP 2 HB2 -0.12 -0.05 0.08 -0.04 2.71 2.59 2pyhA1 ASP 2 HB3 -0.03 0.14 0.17 -0.04 2.70 2.95 2pyhA1 TYR 3 H 0.13 0.36 0.25 -0.55 8.29 8.47 2pyhA1 TYR 3 HA 0.13 0.15 0.70 -0.75 4.56 4.78 2pyhA1 TYR 3 HB2 -0.06 -0.05 -0.08 -0.04 3.06 2.83 2pyhA1 TYR 3 HB3 0.36 -0.04 0.08 -0.04 2.98 3.35 2pyhA1 TYR 3 HD2 0.18 -0.06 -0.11 -0.04 7.15 7.12 2pyhA1 TYR 3 HE2 0.11 0.13 -0.11 -0.04 6.85 6.94 2pyhA1 ASN 4 H 0.34 0.25 0.18 -0.55 8.53 8.75 2pyhA1 ASN 4 HA 0.24 0.22 0.96 -0.75 4.76 5.43 2pyhA1 ASN 4 HB2 0.12 0.08 0.03 -0.04 2.88 3.07 2pyhA1 ASN 4 HB3 0.19 -0.01 0.16 -0.04 2.79 3.08 2pyhA1 ASN 4 HD21 0.21 0.02 0.01 -0.04 7.03 7.23 2pyhA1 ASN 4 HD22 0.09 0.05 -0.01 -0.04 7.74 7.83 2pyhA1 VAL 5 H 0.14 0.82 0.33 -0.55 8.24 8.97 2pyhA1 VAL 5 HA 0.00 0.08 0.38 -0.75 4.13 3.84 2pyhA1 VAL 5 HB 0.05 -0.11 0.00 -0.04 2.12 2.02 2pyhA1 VAL 5 HG13 -0.10 0.09 0.03 -0.04 0.97 0.96 2pyhA1 VAL 5 HG23 0.05 0.08 0.21 -0.04 0.95 1.25 2pyhA1 LYS 6 H 0.21 0.15 -0.12 -0.55 8.42 8.10 2pyhA1 LYS 6 HA 0.17 0.28 0.44 -0.75 4.32 4.45 2pyhA1 LYS 6 HB2 0.15 -0.06 0.03 -0.04 1.87 1.95 2pyhA1 LYS 6 HB3 0.12 0.03 0.10 -0.04 1.79 1.99 2pyhA1 LYS 6 HG2 0.19 0.34 0.02 -0.04 1.46 1.96 2pyhA1 LYS 6 HG3 0.23 -0.14 0.06 -0.04 1.46 1.57 2pyhA1 LYS 6 HD2 0.13 -0.08 0.04 -0.04 1.69 1.74 2pyhA1 LYS 6 HD3 0.08 0.00 0.07 -0.04 1.68 1.80 2pyhA1 LYS 6 HE2 0.02 0.20 -0.06 -0.04 2.99 3.11 2pyhA1 LYS 6 HE3 0.19 -0.06 -0.02 -0.04 2.99 3.06 2pyhA1 ASP 7 H 0.27 0.37 -0.60 -0.55 8.40 7.89 2pyhA1 ASP 7 HA 0.11 0.07 0.53 -0.75 4.63 4.59 2pyhA1 ASP 7 HB2 0.39 0.35 0.23 -0.04 2.71 3.64 2pyhA1 ASP 7 HB3 0.14 -0.01 0.12 -0.04 2.70 2.91 2pyhA1 PHE 8 H 0.39 0.66 -0.34 -0.55 8.34 8.49 2pyhA1 PHE 8 HA 0.03 0.22 0.93 -0.75 4.62 5.05 2pyhA1 PHE 8 HB2 0.04 0.05 0.16 -0.04 3.15 3.36 2pyhA1 PHE 8 HB3 0.01 -0.02 0.30 -0.04 3.06 3.32 2pyhA1 PHE 8 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.09 2pyhA1 PHE 8 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 2pyhA1 PHE 8 HZ -0.46 0.05 -0.05 -0.04 7.32 6.82 2pyhA1 GLY 9 H 0.13 0.39 -0.33 -0.55 8.43 8.08 2pyhA1 GLY 9 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 2pyhA1 GLY 9 HA3 0.08 0.13 0.72 -0.51 4.01 4.44 2pyhA1 ALA 10 H 0.16 0.28 -0.35 -0.55 8.40 7.94 2pyhA1 ALA 10 HA 0.13 -0.09 0.38 -0.75 4.34 4.01 2pyhA1 ALA 10 HB3 0.24 -0.03 -0.23 -0.04 1.41 1.35 2pyhA1 LEU 11 H 0.05 -0.00 0.22 -0.55 8.37 8.09 2pyhA1 LEU 11 HA 0.01 0.23 0.65 -0.75 4.35 4.48 2pyhA1 LEU 11 HB2 -0.04 -0.25 0.21 -0.04 1.64 1.52 2pyhA1 LEU 11 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 2pyhA1 LEU 11 HG 0.02 0.03 0.14 -0.04 1.64 1.79 2pyhA1 LEU 11 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 2pyhA1 LEU 11 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2pyhA1 GLY 12 H -0.17 -0.01 0.16 -0.55 8.43 7.87 2pyhA1 GLY 12 HA2 -0.80 0.01 0.15 -0.51 4.01 2.86 2pyhA1 GLY 12 HA3 -0.99 0.23 0.40 -0.51 4.01 3.13 2pyhA1 ASP 13 H -0.13 -0.07 0.11 -0.55 8.40 7.77 2pyhA1 ASP 13 HA -0.09 0.28 0.78 -0.75 4.63 4.85 2pyhA1 ASP 13 HB2 -0.04 0.07 0.22 -0.04 2.71 2.92 2pyhA1 ASP 13 HB3 -0.05 0.11 0.03 -0.04 2.70 2.74 2pyhA1 GLY 14 H -0.11 0.57 -0.02 -0.55 8.43 8.33 2pyhA1 GLY 14 HA2 -0.03 0.04 0.26 -0.51 4.01 3.78 2pyhA1 GLY 14 HA3 -0.03 0.10 0.43 -0.51 4.01 4.00 2pyhA1 VAL 15 H -0.04 -0.19 -0.38 -0.55 8.24 7.09 2pyhA1 VAL 15 HA -0.01 0.25 0.90 -0.75 4.13 4.51 2pyhA1 VAL 15 HB -0.02 -0.12 0.07 -0.04 2.12 2.01 2pyhA1 VAL 15 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.84 2pyhA1 VAL 15 HG23 -0.01 0.08 -0.16 -0.04 0.95 0.81 2pyhA1 SER 16 H -0.02 0.02 0.12 -0.55 8.46 8.03 2pyhA1 SER 16 HA 0.00 0.09 0.41 -0.75 4.49 4.24 2pyhA1 SER 16 HB2 -0.01 -0.20 0.18 -0.04 3.95 3.88 2pyhA1 SER 16 HB3 0.01 0.11 -0.01 -0.04 3.93 4.00 2pyhA1 ASP 17 H 0.01 0.15 0.19 -0.55 8.40 8.21 2pyhA1 ASP 17 HA 0.02 0.24 0.45 -0.75 4.63 4.59 2pyhA1 ASP 17 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 2pyhA1 ASP 17 HB3 0.01 0.01 0.26 -0.04 2.70 2.94 2pyhA1 ASP 18 H 0.06 0.70 0.40 -0.55 8.40 9.01 2pyhA1 ASP 18 HA 0.07 0.12 0.61 -0.75 4.63 4.66 2pyhA1 ASP 18 HB2 0.20 0.10 0.11 -0.04 2.71 3.08 2pyhA1 ASP 18 HB3 0.19 -0.06 0.20 -0.04 2.70 2.99 2pyhA1 ARG 19 H 0.03 0.13 -0.48 -0.55 8.46 7.58 2pyhA1 ARG 19 HA 0.01 0.12 0.37 -0.75 4.34 4.08 2pyhA1 ARG 19 HB2 0.01 -0.10 0.12 -0.04 1.90 1.88 2pyhA1 ARG 19 HB3 0.01 -0.07 0.13 -0.04 1.80 1.83 2pyhA1 ARG 19 HG2 -0.01 -0.01 -0.28 -0.04 1.67 1.33 2pyhA1 ARG 19 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.49 2pyhA1 ARG 19 HD2 -0.02 0.24 -0.02 -0.04 3.22 3.37 2pyhA1 ARG 19 HD3 -0.01 0.28 -0.03 -0.04 3.22 3.42 2pyhA1 ALA 20 H 0.02 0.15 0.03 -0.55 8.40 8.05 2pyhA1 ALA 20 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2pyhA1 ALA 20 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2pyhA1 SER 21 H 0.05 0.02 -0.41 -0.55 8.46 7.57 2pyhA1 SER 21 HA 0.12 0.23 0.46 -0.75 4.49 4.54 2pyhA1 SER 21 HB2 0.09 -0.02 0.01 -0.04 3.95 4.00 2pyhA1 SER 21 HB3 0.13 -0.08 -0.20 -0.04 3.93 3.74 2pyhA1 ILE 22 H 0.03 0.48 -0.05 -0.55 8.25 8.17 2pyhA1 ILE 22 HA -0.07 -0.04 0.42 -0.75 4.18 3.72 2pyhA1 ILE 22 HB -0.02 0.15 0.21 -0.04 1.89 2.18 2pyhA1 ILE 22 HG12 -0.08 -0.08 0.04 -0.04 1.49 1.32 2pyhA1 ILE 22 HG13 0.04 0.09 0.15 -0.04 1.21 1.46 2pyhA1 ILE 22 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2pyhA1 ILE 22 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 2pyhA1 GLN 23 H -0.02 0.68 -0.07 -0.55 8.47 8.51 2pyhA1 GLN 23 HA -0.05 0.03 0.44 -0.75 4.36 4.02 2pyhA1 GLN 23 HB2 -0.03 0.02 0.10 -0.04 2.15 2.21 2pyhA1 GLN 23 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2pyhA1 GLN 23 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 2pyhA1 GLN 23 HG3 -0.02 -0.01 -0.07 -0.04 2.39 2.24 2pyhA1 GLN 23 HE21 -0.07 0.31 0.12 -0.04 6.97 7.28 2pyhA1 GLN 23 HE22 -0.05 -0.07 0.07 -0.04 7.69 7.61 2pyhA1 ALA 24 H 0.00 0.54 -0.26 -0.55 8.40 8.13 2pyhA1 ALA 24 HA 0.04 -0.01 0.47 -0.75 4.34 4.08 2pyhA1 ALA 24 HB3 0.25 0.06 0.21 -0.04 1.41 1.88 2pyhA1 ALA 25 H -0.44 0.45 0.01 -0.55 8.40 7.88 2pyhA1 ALA 25 HA -1.67 -0.01 0.34 -0.75 4.34 2.24 2pyhA1 ALA 25 HB3 -0.70 0.03 0.05 -0.04 1.41 0.74 2pyhA1 ILE 26 H -0.18 0.43 -0.30 -0.55 8.25 7.64 2pyhA1 ILE 26 HA -0.04 -0.01 0.40 -0.75 4.18 3.78 2pyhA1 ILE 26 HB -0.06 0.14 0.21 -0.04 1.89 2.14 2pyhA1 ILE 26 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2pyhA1 ILE 26 HG13 -0.08 0.19 0.03 -0.04 1.21 1.31 2pyhA1 ILE 26 HG23 -0.03 0.09 0.05 -0.04 0.93 1.00 2pyhA1 ILE 26 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.68 2pyhA1 ASP 27 H -0.06 0.60 -0.03 -0.55 8.40 8.37 2pyhA1 ASP 27 HA 0.11 -0.02 0.43 -0.75 4.63 4.40 2pyhA1 ASP 27 HB2 0.03 0.10 0.24 -0.04 2.71 3.04 2pyhA1 ASP 27 HB3 0.07 -0.09 0.06 -0.04 2.70 2.70 2pyhA1 ALA 28 H -0.11 0.70 -0.02 -0.55 8.40 8.42 2pyhA1 ALA 28 HA -0.04 -0.05 0.37 -0.75 4.34 3.87 2pyhA1 ALA 28 HB3 -0.46 0.01 0.06 -0.04 1.41 0.99 2pyhA1 ALA 29 H -0.18 0.60 -0.09 -0.55 8.40 8.17 2pyhA1 ALA 29 HA 0.45 0.18 0.40 -0.75 4.34 4.62 2pyhA1 ALA 29 HB3 0.23 -0.02 -0.02 -0.04 1.41 1.56 2pyhA1 TYR 30 H 0.16 0.47 -0.30 -0.55 8.29 8.07 2pyhA1 TYR 30 HA 0.05 0.12 0.36 -0.75 4.56 4.33 2pyhA1 TYR 30 HB2 -0.00 -0.05 0.08 -0.04 3.06 3.04 2pyhA1 TYR 30 HB3 -0.00 0.10 0.22 -0.04 2.98 3.25 2pyhA1 TYR 30 HD2 0.00 0.16 -0.01 -0.04 7.15 7.27 2pyhA1 TYR 30 HE2 -0.00 -0.05 0.00 -0.04 6.85 6.76 2pyhA1 ALA 31 H 0.03 0.69 -0.03 -0.55 8.40 8.54 2pyhA1 ALA 31 HA -0.26 -0.06 0.46 -0.75 4.34 3.73 2pyhA1 ALA 31 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 2pyhA1 ALA 32 H 0.08 0.66 0.04 -0.55 8.40 8.63 2pyhA1 ALA 32 HA 0.05 -0.11 0.38 -0.75 4.34 3.91 2pyhA1 ALA 32 HB3 0.19 0.04 0.14 -0.04 1.41 1.74 2pyhA1 GLY 33 H -0.02 0.28 -0.95 -0.55 8.43 7.19 2pyhA1 GLY 33 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2pyhA1 GLY 33 HA3 0.02 -0.02 0.68 -0.51 4.01 4.18 2pyhA1 GLY 34 H 0.12 0.65 0.09 -0.55 8.43 8.74 2pyhA1 GLY 34 HA2 0.18 0.04 0.38 -0.51 4.01 4.10 2pyhA1 GLY 34 HA3 0.13 -0.06 0.78 -0.51 4.01 4.35 2pyhA1 GLY 35 H 0.18 0.15 0.28 -0.55 8.43 8.49 2pyhA1 GLY 35 HA2 0.08 -0.16 0.23 -0.51 4.01 3.65 2pyhA1 GLY 35 HA3 0.16 0.60 1.00 -0.51 4.01 5.27 2pyhA1 THR 36 H 0.08 0.13 0.07 -0.55 8.28 8.01 2pyhA1 THR 36 HA 0.19 0.20 0.95 -0.75 4.39 4.97 2pyhA1 THR 36 HB 0.05 -0.06 0.15 -0.04 4.32 4.42 2pyhA1 THR 36 HG23 0.12 -0.01 -0.29 -0.04 1.22 1.00 2pyhA1 VAL 37 H 0.15 0.59 0.32 -0.55 8.24 8.75 2pyhA1 VAL 37 HA 0.15 -0.02 0.62 -0.75 4.13 4.13 2pyhA1 VAL 37 HB 0.04 -0.00 0.17 -0.04 2.12 2.28 2pyhA1 VAL 37 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 2pyhA1 VAL 37 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2pyhA1 TYR 38 H 0.20 0.46 0.41 -0.55 8.29 8.81 2pyhA1 TYR 38 HA 0.01 0.31 1.03 -0.75 4.56 5.17 2pyhA1 TYR 38 HB2 0.03 0.05 0.05 -0.04 3.06 3.15 2pyhA1 TYR 38 HB3 0.05 -0.00 0.24 -0.04 2.98 3.22 2pyhA1 TYR 38 HD2 0.04 -0.06 -0.21 -0.04 7.15 6.87 2pyhA1 TYR 38 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.68 2pyhA1 LEU 39 H -0.91 0.55 0.33 -0.55 8.37 7.79 2pyhA1 LEU 39 HA -0.07 -0.01 0.84 -0.75 4.35 4.36 2pyhA1 LEU 39 HB2 -0.43 -0.02 0.18 -0.04 1.64 1.33 2pyhA1 LEU 39 HB3 -0.81 0.03 0.06 -0.04 1.64 0.87 2pyhA1 LEU 39 HG -0.25 0.03 -0.25 -0.04 1.64 1.13 2pyhA1 LEU 39 HD13 -0.20 0.01 -0.13 -0.04 0.93 0.58 2pyhA1 LEU 39 HD23 -0.65 -0.02 -0.07 -0.04 0.89 0.10 2pyhA1 PRO 40 HA 0.23 0.03 0.49 -0.51 4.44 4.68 2pyhA1 PRO 40 HB2 0.20 0.18 0.07 -0.04 2.28 2.69 2pyhA1 PRO 40 HB3 0.24 -0.01 0.17 -0.04 2.02 2.37 2pyhA1 PRO 40 HG2 0.24 0.04 0.07 -0.04 2.03 2.35 2pyhA1 PRO 40 HG3 0.51 0.03 0.04 -0.04 2.03 2.57 2pyhA1 PRO 40 HD2 0.30 0.13 0.17 -0.04 3.68 4.23 2pyhA1 PRO 40 HD3 0.32 0.03 0.09 -0.04 3.65 4.05 2pyhA1 ALA 41 H 0.13 0.04 0.18 -0.55 8.40 8.21 2pyhA1 ALA 41 HA 0.08 0.01 0.26 -0.75 4.34 3.94 2pyhA1 ALA 41 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2pyhA1 GLY 42 H 0.07 0.57 0.36 -0.55 8.43 8.88 2pyhA1 GLY 42 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.87 2pyhA1 GLY 42 HA3 -0.08 0.28 0.95 -0.51 4.01 4.65 2pyhA1 GLU 43 H -0.12 0.28 0.15 -0.55 8.60 8.37 2pyhA1 GLU 43 HA 0.08 0.30 1.14 -0.75 4.29 5.05 2pyhA1 GLU 43 HB2 -0.00 0.03 0.01 -0.04 2.09 2.08 2pyhA1 GLU 43 HB3 -0.04 -0.11 0.14 -0.04 1.99 1.94 2pyhA1 GLU 43 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 2pyhA1 GLU 43 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 2pyhA1 TYR 44 H 0.33 0.69 0.31 -0.55 8.29 9.08 2pyhA1 TYR 44 HA 0.00 -0.07 0.93 -0.75 4.56 4.66 2pyhA1 TYR 44 HB2 -0.01 0.02 0.13 -0.04 3.06 3.15 2pyhA1 TYR 44 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.92 2pyhA1 TYR 44 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.02 2pyhA1 TYR 44 HE2 0.00 0.12 -0.24 -0.04 6.85 6.69 2pyhA1 ARG 45 H 0.03 0.10 0.12 -0.55 8.46 8.16 2pyhA1 ARG 45 HA 0.03 0.54 0.74 -0.75 4.34 4.90 2pyhA1 ARG 45 HB2 0.01 0.03 -0.30 -0.04 1.90 1.60 2pyhA1 ARG 45 HB3 0.01 -0.00 -0.15 -0.04 1.80 1.62 2pyhA1 ARG 45 HG2 -0.00 -0.26 -0.45 -0.04 1.67 0.91 2pyhA1 ARG 45 HG3 -0.00 0.12 -0.34 -0.04 1.67 1.41 2pyhA1 ARG 45 HD2 0.01 0.17 -0.21 -0.04 3.22 3.14 2pyhA1 ARG 45 HD3 0.02 -0.10 -0.23 -0.04 3.22 2.86 2pyhA1 VAL 46 H 0.02 0.50 0.14 -0.55 8.24 8.34 2pyhA1 VAL 46 HA 0.02 -0.02 0.91 -0.75 4.13 4.29 2pyhA1 VAL 46 HB -0.00 0.10 -0.05 -0.04 2.12 2.13 2pyhA1 VAL 46 HG13 0.03 0.01 -0.40 -0.04 0.97 0.56 2pyhA1 VAL 46 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 2pyhA1 SER 47 H -0.00 0.08 0.14 -0.55 8.46 8.13 2pyhA1 SER 47 HA -0.01 0.09 0.81 -0.75 4.49 4.63 2pyhA1 SER 47 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2pyhA1 SER 47 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 2pyhA1 ALA 48 H -0.02 0.06 0.14 -0.55 8.40 8.03 2pyhA1 ALA 48 HA -0.04 0.11 0.32 -0.75 4.34 3.98 2pyhA1 ALA 48 HB3 -0.04 0.02 0.01 -0.04 1.41 1.37 2pyhA1 ALA 49 H -0.04 0.76 0.20 -0.55 8.40 8.77 2pyhA1 ALA 49 HA -0.03 0.05 0.66 -0.75 4.34 4.26 2pyhA1 ALA 49 HB3 -0.04 0.08 0.04 -0.04 1.41 1.44 2pyhA1 GLY 50 H -0.04 0.16 -0.68 -0.55 8.43 7.33 2pyhA1 GLY 50 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.67 2pyhA1 GLY 50 HA3 -0.04 0.15 0.93 -0.51 4.01 4.54 2pyhA1 GLU 51 H -0.06 0.14 0.05 -0.55 8.60 8.19 2pyhA1 GLU 51 HA -0.06 0.19 0.63 -0.75 4.29 4.30 2pyhA1 GLU 51 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.98 2pyhA1 GLU 51 HB3 -0.08 -0.01 0.14 -0.04 1.99 2.00 2pyhA1 GLU 51 HG2 -0.05 -0.00 0.01 -0.04 2.34 2.25 2pyhA1 GLU 51 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 2pyhA1 PRO 52 HA -0.10 0.21 0.50 -0.51 4.44 4.53 2pyhA1 PRO 52 HB2 -0.14 -0.01 0.07 -0.04 2.28 2.16 2pyhA1 PRO 52 HB3 -0.12 -0.08 -0.07 -0.04 2.02 1.71 2pyhA1 PRO 52 HG2 -0.09 -0.00 0.11 -0.04 2.03 2.01 2pyhA1 PRO 52 HG3 -0.08 0.24 0.16 -0.04 2.03 2.31 2pyhA1 PRO 52 HD2 -0.09 0.07 0.21 -0.04 3.68 3.83 2pyhA1 PRO 52 HD3 -0.07 0.16 0.23 -0.04 3.65 3.93 2pyhA1 GLY 53 H -0.15 0.12 -0.16 -0.55 8.43 7.70 2pyhA1 GLY 53 HA2 -0.23 0.12 0.34 -0.51 4.01 3.73 2pyhA1 GLY 53 HA3 -0.19 0.02 0.26 -0.51 4.01 3.59 2pyhA1 ASP 54 H -0.10 0.29 -0.84 -0.55 8.40 7.19 2pyhA1 ASP 54 HA -0.08 0.14 0.62 -0.75 4.63 4.56 2pyhA1 ASP 54 HB2 -0.07 0.12 -0.24 -0.04 2.71 2.48 2pyhA1 ASP 54 HB3 -0.06 0.10 -0.04 -0.04 2.70 2.66 2pyhA1 GLY 55 H -0.11 0.19 -0.29 -0.55 8.43 7.67 2pyhA1 GLY 55 HA2 -0.09 -0.14 -0.05 -0.51 4.01 3.22 2pyhA1 GLY 55 HA3 -0.09 0.23 0.09 -0.51 4.01 3.73 2pyhA1 CYS 56 H -0.06 0.30 0.02 -0.55 8.50 8.22 2pyhA1 CYS 56 HA -0.04 0.04 0.87 -0.75 4.58 4.70 2pyhA1 CYS 56 HB2 -0.03 0.41 0.34 -0.04 2.97 3.65 2pyhA1 CYS 56 HB3 -0.02 -0.08 -0.00 -0.04 2.97 2.82 2pyhA1 LEU 57 H -0.04 0.51 0.22 -0.55 8.37 8.50 2pyhA1 LEU 57 HA -0.04 0.11 0.80 -0.75 4.35 4.46 2pyhA1 LEU 57 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.67 2pyhA1 LEU 57 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 2pyhA1 LEU 57 HG -0.02 0.03 0.02 -0.04 1.64 1.63 2pyhA1 LEU 57 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 2pyhA1 LEU 57 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 2pyhA1 MET 58 H -0.06 0.15 0.15 -0.55 8.47 8.15 2pyhA1 MET 58 HA -0.12 0.25 0.90 -0.75 4.52 4.79 2pyhA1 MET 58 HB2 -0.09 0.09 -0.12 -0.04 2.15 1.99 2pyhA1 MET 58 HB3 -0.09 -0.06 0.03 -0.04 2.03 1.87 2pyhA1 MET 58 HG2 -0.12 -0.06 -0.10 -0.04 2.63 2.30 2pyhA1 MET 58 HG3 -0.17 0.14 -0.15 -0.04 2.56 2.34 2pyhA1 MET 58 HE3 -0.08 0.04 -0.15 -0.04 2.10 1.86 2pyhA1 LEU 59 H -0.19 0.71 0.41 -0.55 8.37 8.75 2pyhA1 LEU 59 HA -0.09 0.17 0.93 -0.75 4.35 4.60 2pyhA1 LEU 59 HB2 -0.14 -0.04 -0.01 -0.04 1.64 1.41 2pyhA1 LEU 59 HB3 -0.02 0.10 0.02 -0.04 1.64 1.71 2pyhA1 LEU 59 HG 0.03 -0.05 -0.26 -0.04 1.64 1.32 2pyhA1 LEU 59 HD13 0.42 -0.02 -0.10 -0.04 0.93 1.20 2pyhA1 LEU 59 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 2pyhA1 LYS 60 H -0.16 0.28 0.16 -0.55 8.42 8.15 2pyhA1 LYS 60 HA -0.39 0.08 0.84 -0.75 4.32 4.10 2pyhA1 LYS 60 HB2 -0.79 0.11 0.01 -0.04 1.87 1.15 2pyhA1 LYS 60 HB3 -1.05 -0.04 0.13 -0.04 1.79 0.79 2pyhA1 LYS 60 HG2 -0.79 0.01 -0.06 -0.04 1.46 0.58 2pyhA1 LYS 60 HG3 -0.41 0.02 -0.14 -0.04 1.46 0.89 2pyhA1 LYS 60 HD2 -0.24 -0.20 -0.66 -0.04 1.69 0.55 2pyhA1 LYS 60 HD3 -0.27 0.08 -0.16 -0.04 1.68 1.29 2pyhA1 LYS 60 HE2 -0.18 -0.03 -0.18 -0.04 2.99 2.56 2pyhA1 LYS 60 HE3 -0.12 0.04 -0.17 -0.04 2.99 2.71 2pyhA1 ASP 61 H -0.18 0.04 0.16 -0.55 8.40 7.87 2pyhA1 ASP 61 HA 0.04 0.17 0.49 -0.75 4.63 4.58 2pyhA1 ASP 61 HB2 0.23 0.02 0.15 -0.04 2.71 3.07 2pyhA1 ASP 61 HB3 0.12 0.09 0.15 -0.04 2.70 3.02 2pyhA1 GLY 62 H 0.18 0.48 0.52 -0.55 8.43 9.06 2pyhA1 GLY 62 HA2 0.27 -0.07 0.55 -0.51 4.01 4.24 2pyhA1 GLY 62 HA3 0.20 0.07 0.50 -0.51 4.01 4.27 2pyhA1 VAL 63 H 0.14 0.26 0.05 -0.55 8.24 8.15 2pyhA1 VAL 63 HA 0.27 0.44 1.20 -0.75 4.13 5.29 2pyhA1 VAL 63 HB 0.08 -0.19 0.11 -0.04 2.12 2.08 2pyhA1 VAL 63 HG13 0.12 -0.02 0.01 -0.04 0.97 1.04 2pyhA1 VAL 63 HG23 0.14 0.13 -0.22 -0.04 0.95 0.96 2pyhA1 TYR 64 H 0.33 0.56 0.47 -0.55 8.29 9.11 2pyhA1 TYR 64 HA 0.15 0.18 1.01 -0.75 4.56 5.15 2pyhA1 TYR 64 HB2 0.08 -0.03 -0.02 -0.04 3.06 3.05 2pyhA1 TYR 64 HB3 0.06 -0.00 -0.17 -0.04 2.98 2.83 2pyhA1 TYR 64 HD2 0.07 0.07 -0.40 -0.04 7.15 6.84 2pyhA1 TYR 64 HE2 0.05 0.03 -0.28 -0.04 6.85 6.61 2pyhA1 LEU 65 H 0.16 0.56 0.51 -0.55 8.37 9.05 2pyhA1 LEU 65 HA 0.07 0.35 1.05 -0.75 4.35 5.07 2pyhA1 LEU 65 HB2 0.08 -0.13 0.15 -0.04 1.64 1.69 2pyhA1 LEU 65 HB3 0.01 -0.00 0.04 -0.04 1.64 1.64 2pyhA1 LEU 65 HG 0.14 0.07 -0.03 -0.04 1.64 1.77 2pyhA1 LEU 65 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2pyhA1 LEU 65 HD23 0.05 0.02 -0.24 -0.04 0.89 0.67 2pyhA1 ALA 66 H -0.00 0.63 0.38 -0.55 8.40 8.86 2pyhA1 ALA 66 HA 0.01 0.24 0.93 -0.75 4.34 4.77 2pyhA1 ALA 66 HB3 0.12 0.00 -0.07 -0.04 1.41 1.41 2pyhA1 GLY 67 H -0.06 0.40 0.31 -0.55 8.43 8.54 2pyhA1 GLY 67 HA2 -0.50 0.30 1.09 -0.51 4.01 4.38 2pyhA1 GLY 67 HA3 -0.17 -0.02 0.50 -0.51 4.01 3.82 2pyhA1 ALA 68 H -0.09 0.19 0.17 -0.55 8.40 8.12 2pyhA1 ALA 68 HA 0.10 0.10 0.57 -0.75 4.34 4.36 2pyhA1 ALA 68 HB3 0.07 -0.04 0.14 -0.04 1.41 1.53 2pyhA1 GLY 69 H -0.00 0.40 -0.55 -0.55 8.43 7.73 2pyhA1 GLY 69 HA2 0.03 -0.09 0.40 -0.51 4.01 3.83 2pyhA1 GLY 69 HA3 0.04 0.21 0.83 -0.51 4.01 4.58 2pyhA1 MET 70 H 0.03 0.15 0.11 -0.55 8.47 8.21 2pyhA1 MET 70 HA 0.03 -0.02 0.21 -0.75 4.52 3.99 2pyhA1 MET 70 HB2 0.05 0.03 0.05 -0.04 2.15 2.24 2pyhA1 MET 70 HB3 0.06 0.01 -0.05 -0.04 2.03 2.01 2pyhA1 MET 70 HG2 0.05 -0.05 -0.05 -0.04 2.63 2.54 2pyhA1 MET 70 HG3 0.04 0.19 0.09 -0.04 2.56 2.83 2pyhA1 MET 70 HE3 0.10 -0.00 -0.09 -0.04 2.10 2.06 2pyhA1 GLY 71 H 0.04 0.10 0.04 -0.55 8.43 8.07 2pyhA1 GLY 71 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 2pyhA1 GLY 71 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 2pyhA1 GLU 72 H 0.03 0.41 -1.02 -0.55 8.60 7.47 2pyhA1 GLU 72 HA 0.04 0.10 0.74 -0.75 4.29 4.42 2pyhA1 GLU 72 HB2 0.03 0.15 -0.25 -0.04 2.09 1.98 2pyhA1 GLU 72 HB3 0.05 -0.16 -0.01 -0.04 1.99 1.82 2pyhA1 GLU 72 HG2 0.04 0.10 -0.13 -0.04 2.34 2.31 2pyhA1 GLU 72 HG3 0.04 0.12 0.04 -0.04 2.34 2.50 2pyhA1 THR 73 H 0.02 0.46 0.13 -0.55 8.28 8.34 2pyhA1 THR 73 HA 0.11 0.30 0.89 -0.75 4.39 4.93 2pyhA1 THR 73 HB -0.04 -0.08 0.27 -0.04 4.32 4.43 2pyhA1 THR 73 HG23 -0.08 0.06 -0.05 -0.04 1.22 1.12 2pyhA1 VAL 74 H 0.15 0.64 0.32 -0.55 8.24 8.80 2pyhA1 VAL 74 HA 0.03 0.26 1.11 -0.75 4.13 4.77 2pyhA1 VAL 74 HB 0.05 -0.01 0.06 -0.04 2.12 2.18 2pyhA1 VAL 74 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.65 2pyhA1 VAL 74 HG23 0.03 -0.01 -0.40 -0.04 0.95 0.53 2pyhA1 ILE 75 H 0.01 0.71 0.35 -0.55 8.25 8.78 2pyhA1 ILE 75 HA 0.09 0.27 0.98 -0.75 4.18 4.76 2pyhA1 ILE 75 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 2pyhA1 ILE 75 HG12 -0.09 0.01 -0.11 -0.04 1.49 1.26 2pyhA1 ILE 75 HG13 -0.04 -0.04 -0.10 -0.04 1.21 0.99 2pyhA1 ILE 75 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2pyhA1 ILE 75 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.67 2pyhA1 LYS 76 H 0.05 0.53 0.16 -0.55 8.42 8.60 2pyhA1 LYS 76 HA -0.01 0.31 1.11 -0.75 4.32 4.98 2pyhA1 LYS 76 HB2 0.01 -0.09 -0.14 -0.04 1.87 1.61 2pyhA1 LYS 76 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.72 2pyhA1 LYS 76 HG2 -0.00 0.38 -0.17 -0.04 1.46 1.63 2pyhA1 LYS 76 HG3 -0.01 -0.09 0.01 -0.04 1.46 1.33 2pyhA1 LYS 76 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 2pyhA1 LYS 76 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 2pyhA1 LYS 76 HE2 -0.01 0.10 -0.03 -0.04 2.99 3.01 2pyhA1 LYS 76 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.80 2pyhA1 LEU 77 H -0.02 0.38 0.18 -0.55 8.37 8.37 2pyhA1 LEU 77 HA -0.01 0.19 0.51 -0.75 4.35 4.29 2pyhA1 LEU 77 HB2 -0.03 -0.05 0.10 -0.04 1.64 1.62 2pyhA1 LEU 77 HB3 -0.02 0.07 -0.10 -0.04 1.64 1.55 2pyhA1 LEU 77 HG -0.02 0.04 0.01 -0.04 1.64 1.63 2pyhA1 LEU 77 HD13 -0.02 0.07 0.08 -0.04 0.93 1.02 2pyhA1 LEU 77 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2pyhA1 ILE 78 H -0.01 0.25 0.19 -0.55 8.25 8.14 2pyhA1 ILE 78 HA -0.00 0.11 0.53 -0.75 4.18 4.05 2pyhA1 ILE 78 HB -0.00 0.08 -0.01 -0.04 1.89 1.91 2pyhA1 ILE 78 HG12 -0.01 0.06 -0.31 -0.04 1.49 1.19 2pyhA1 ILE 78 HG13 -0.01 0.00 -0.08 -0.04 1.21 1.09 2pyhA1 ILE 78 HG23 0.00 0.04 -0.27 -0.04 0.93 0.66 2pyhA1 ILE 78 HD13 -0.01 -0.04 0.12 -0.04 0.88 0.91 2pyhA1 ASP 79 H -0.01 0.12 0.17 -0.55 8.40 8.14 2pyhA1 ASP 79 HA -0.01 0.06 0.39 -0.75 4.63 4.32 2pyhA1 ASP 79 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.82 2pyhA1 ASP 79 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 2pyhA1 GLY 80 H -0.01 0.45 0.39 -0.55 8.43 8.71 2pyhA1 GLY 80 HA2 -0.01 0.00 0.42 -0.51 4.01 3.91 2pyhA1 GLY 80 HA3 -0.01 0.11 0.93 -0.51 4.01 4.53 2pyhA1 SER 81 H -0.02 0.57 0.15 -0.55 8.46 8.62 2pyhA1 SER 81 HA -0.02 -0.05 0.44 -0.75 4.49 4.10 2pyhA1 SER 81 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.05 2pyhA1 SER 81 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 2pyhA1 ASP 82 H -0.02 0.03 0.13 -0.55 8.40 7.99 2pyhA1 ASP 82 HA -0.03 0.48 0.80 -0.75 4.63 5.14 2pyhA1 ASP 82 HB2 -0.02 -0.09 0.14 -0.04 2.71 2.70 2pyhA1 ASP 82 HB3 -0.02 0.18 -0.12 -0.04 2.70 2.70 2pyhA1 GLN 83 H -0.03 0.34 0.16 -0.55 8.47 8.39 2pyhA1 GLN 83 HA -0.04 0.04 0.53 -0.75 4.36 4.14 2pyhA1 GLN 83 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 2pyhA1 GLN 83 HB3 -0.03 0.12 -0.20 -0.04 2.02 1.87 2pyhA1 GLN 83 HG2 -0.04 -0.16 -0.09 -0.04 2.40 2.07 2pyhA1 GLN 83 HG3 -0.05 0.08 -0.43 -0.04 2.39 1.95 2pyhA1 GLN 83 HE21 -0.05 0.96 0.12 -0.04 6.97 7.97 2pyhA1 GLN 83 HE22 -0.06 0.02 -0.26 -0.04 7.69 7.35 2pyhA1 LYS 84 H -0.05 0.13 0.14 -0.55 8.42 8.08 2pyhA1 LYS 84 HA -0.05 0.02 0.38 -0.75 4.32 3.92 2pyhA1 LYS 84 HB2 -0.06 -0.05 0.18 -0.04 1.87 1.90 2pyhA1 LYS 84 HB3 -0.07 0.00 0.19 -0.04 1.79 1.87 2pyhA1 LYS 84 HG2 -0.10 -0.07 -0.19 -0.04 1.46 1.06 2pyhA1 LYS 84 HG3 -0.07 0.12 0.04 -0.04 1.46 1.51 2pyhA1 LYS 84 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2pyhA1 LYS 84 HD3 -0.09 -0.00 0.01 -0.04 1.68 1.56 2pyhA1 LYS 84 HE2 -0.13 -0.00 -0.07 -0.04 2.99 2.74 2pyhA1 LYS 84 HE3 -0.06 -0.00 -0.05 -0.04 2.99 2.83 2pyhA1 ILE 85 H -0.06 0.46 0.11 -0.55 8.25 8.20 2pyhA1 ILE 85 HA -0.09 0.21 0.84 -0.75 4.18 4.39 2pyhA1 ILE 85 HB -0.05 -0.12 0.15 -0.04 1.89 1.83 2pyhA1 ILE 85 HG12 -0.05 0.06 -0.24 -0.04 1.49 1.21 2pyhA1 ILE 85 HG13 -0.05 0.37 -0.31 -0.04 1.21 1.18 2pyhA1 ILE 85 HG23 -0.06 -0.01 -0.32 -0.04 0.93 0.49 2pyhA1 ILE 85 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2pyhA1 THR 86 H -0.16 0.30 -0.01 -0.55 8.28 7.86 2pyhA1 THR 86 HA -0.18 -0.04 0.37 -0.75 4.39 3.78 2pyhA1 THR 86 HB -0.38 0.15 0.02 -0.04 4.32 4.07 2pyhA1 THR 86 HG23 -0.97 -0.01 -0.03 -0.04 1.22 0.17 2pyhA1 GLY 87 H -0.07 0.57 -0.03 -0.55 8.43 8.35 2pyhA1 GLY 87 HA2 -0.00 0.03 -0.00 -0.51 4.01 3.53 2pyhA1 GLY 87 HA3 -0.04 0.22 0.73 -0.51 4.01 4.41 2pyhA1 MET 88 H -0.02 0.58 0.31 -0.55 8.47 8.79 2pyhA1 MET 88 HA -0.04 -0.05 0.40 -0.75 4.52 4.08 2pyhA1 MET 88 HB2 -0.02 0.14 0.21 -0.04 2.15 2.43 2pyhA1 MET 88 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 2pyhA1 MET 88 HG2 -0.03 -0.02 -0.03 -0.04 2.63 2.50 2pyhA1 MET 88 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.46 2pyhA1 MET 88 HE3 -0.02 0.01 -0.13 -0.04 2.10 1.92 2pyhA1 VAL 89 H -0.04 0.35 -0.22 -0.55 8.24 7.78 2pyhA1 VAL 89 HA -0.04 0.22 0.72 -0.75 4.13 4.27 2pyhA1 VAL 89 HB 0.22 -0.06 0.07 -0.04 2.12 2.30 2pyhA1 VAL 89 HG13 0.19 -0.00 -0.18 -0.04 0.97 0.93 2pyhA1 VAL 89 HG23 0.06 -0.03 -0.22 -0.04 0.95 0.72 2pyhA1 ARG 90 H -0.17 0.59 0.26 -0.55 8.46 8.59 2pyhA1 ARG 90 HA -0.70 0.14 0.79 -0.75 4.34 3.81 2pyhA1 ARG 90 HB2 -0.09 0.08 0.20 -0.04 1.90 2.04 2pyhA1 ARG 90 HB3 -0.14 -0.13 -0.22 -0.04 1.80 1.26 2pyhA1 ARG 90 HG2 -0.12 0.00 -0.30 -0.04 1.67 1.22 2pyhA1 ARG 90 HG3 -0.12 -0.04 -0.50 -0.04 1.67 0.97 2pyhA1 ARG 90 HD2 -0.10 0.05 -0.31 -0.04 3.22 2.82 2pyhA1 ARG 90 HD3 -0.09 -0.03 -0.62 -0.04 3.22 2.44 2pyhA1 SER 91 H -0.25 0.29 0.34 -0.55 8.46 8.30 2pyhA1 SER 91 HA -0.33 0.25 0.95 -0.75 4.49 4.60 2pyhA1 SER 91 HB2 -0.72 0.04 0.10 -0.04 3.95 3.33 2pyhA1 SER 91 HB3 -0.26 -0.11 0.10 -0.04 3.93 3.62 2pyhA1 ALA 92 H -0.20 0.15 0.20 -0.55 8.40 8.00 2pyhA1 ALA 92 HA -0.05 0.07 0.44 -0.75 4.34 4.05 2pyhA1 ALA 92 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 2pyhA1 TYR 93 H 0.09 0.08 0.22 -0.55 8.29 8.13 2pyhA1 TYR 93 HA -0.05 0.26 0.57 -0.75 4.56 4.60 2pyhA1 TYR 93 HB2 -0.07 0.02 0.16 -0.04 3.06 3.13 2pyhA1 TYR 93 HB3 -0.08 -0.06 0.12 -0.04 2.98 2.92 2pyhA1 TYR 93 HD2 -0.08 0.02 -0.01 -0.04 7.15 7.04 2pyhA1 TYR 93 HE2 -0.10 -0.03 0.03 -0.04 6.85 6.70 2pyhA1 GLY 94 H -1.03 0.65 0.19 -0.55 8.43 7.70 2pyhA1 GLY 94 HA2 -1.10 -0.07 0.15 -0.51 4.01 2.48 2pyhA1 GLY 94 HA3 -0.60 -0.02 0.22 -0.51 4.01 3.10 2pyhA1 GLU 95 H -0.09 0.38 -1.16 -0.55 8.60 7.18 2pyhA1 GLU 95 HA 0.05 0.09 0.85 -0.75 4.29 4.52 2pyhA1 GLU 95 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.98 2pyhA1 GLU 95 HB3 -0.08 0.04 0.04 -0.04 1.99 1.96 2pyhA1 GLU 95 HG2 -0.06 0.01 -0.36 -0.04 2.34 1.89 2pyhA1 GLU 95 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.22 2pyhA1 GLU 96 H 0.04 0.18 0.03 -0.55 8.60 8.30 2pyhA1 GLU 96 HA -0.01 0.04 0.36 -0.75 4.29 3.93 2pyhA1 GLU 96 HB2 -0.11 -0.03 0.20 -0.04 2.09 2.11 2pyhA1 GLU 96 HB3 -0.10 0.04 0.13 -0.04 1.99 2.02 2pyhA1 GLU 96 HG2 -0.32 0.26 0.14 -0.04 2.34 2.37 2pyhA1 GLU 96 HG3 -0.80 -0.02 -0.06 -0.04 2.34 1.42 2pyhA1 THR 97 H -0.05 0.28 0.20 -0.55 8.28 8.16 2pyhA1 THR 97 HA -0.11 0.07 0.65 -0.75 4.39 4.26 2pyhA1 THR 97 HB -0.47 -0.08 0.05 -0.04 4.32 3.78 2pyhA1 THR 97 HG23 -0.68 -0.01 -0.25 -0.04 1.22 0.24 2pyhA1 SER 98 H 0.03 0.21 0.26 -0.55 8.46 8.42 2pyhA1 SER 98 HA 0.23 0.33 0.97 -0.75 4.49 5.28 2pyhA1 SER 98 HB2 0.09 0.01 0.05 -0.04 3.95 4.05 2pyhA1 SER 98 HB3 0.10 -0.00 0.04 -0.04 3.93 4.03 2pyhA1 ASN 99 H 0.18 0.54 0.30 -0.55 8.53 9.01 2pyhA1 ASN 99 HA 0.18 0.23 0.56 -0.75 4.76 4.98 2pyhA1 ASN 99 HB2 0.18 0.09 0.08 -0.04 2.88 3.19 2pyhA1 ASN 99 HB3 0.30 0.01 0.27 -0.04 2.79 3.33 2pyhA1 ASN 99 HD21 0.11 -0.04 0.03 -0.04 7.03 7.09 2pyhA1 ASN 99 HD22 0.19 0.02 0.05 -0.04 7.74 7.95 2pyhA1 PHE 100 H -0.19 0.35 0.30 -0.55 8.34 8.24 2pyhA1 PHE 100 HA -0.95 0.32 0.50 -0.75 4.62 3.74 2pyhA1 PHE 100 HB2 -0.12 0.12 0.17 -0.04 3.15 3.28 2pyhA1 PHE 100 HB3 -0.10 0.05 -0.30 -0.04 3.06 2.67 2pyhA1 PHE 100 HD2 0.07 -0.02 -0.41 -0.04 7.28 6.89 2pyhA1 PHE 100 HE2 0.00 0.03 -0.24 -0.04 7.38 7.13 2pyhA1 PHE 100 HZ 0.09 -0.08 -0.14 -0.04 7.32 7.16 2pyhA1 GLY 101 H -0.19 0.51 0.42 -0.55 8.43 8.62 2pyhA1 GLY 101 HA2 -0.12 -0.08 0.30 -0.51 4.01 3.60 2pyhA1 GLY 101 HA3 -0.28 0.36 0.83 -0.51 4.01 4.42 2pyhA1 MET 102 H -0.10 0.50 0.51 -0.55 8.47 8.83 2pyhA1 MET 102 HA 0.11 0.34 0.83 -0.75 4.52 5.04 2pyhA1 MET 102 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.11 2pyhA1 MET 102 HB3 0.11 0.04 0.09 -0.04 2.03 2.22 2pyhA1 MET 102 HG2 -0.06 -0.10 -0.35 -0.04 2.63 2.08 2pyhA1 MET 102 HG3 -0.15 -0.07 -0.06 -0.04 2.56 2.24 2pyhA1 MET 102 HE3 0.03 -0.03 -0.15 -0.04 2.10 1.92 2pyhA1 ARG 103 H 0.04 0.52 0.32 -0.55 8.46 8.79 2pyhA1 ARG 103 HA 0.01 0.26 0.72 -0.75 4.34 4.57 2pyhA1 ARG 103 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 2pyhA1 ARG 103 HB3 0.04 0.05 -0.18 -0.04 1.80 1.67 2pyhA1 ARG 103 HG2 0.06 0.05 -0.02 -0.04 1.67 1.73 2pyhA1 ARG 103 HG3 0.04 -0.05 -0.14 -0.04 1.67 1.48 2pyhA1 ARG 103 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 2pyhA1 ARG 103 HD3 0.03 0.01 -0.10 -0.04 3.22 3.11 2pyhA1 ASP 104 H 0.02 0.56 0.30 -0.55 8.40 8.73 2pyhA1 ASP 104 HA 0.02 0.15 0.59 -0.75 4.63 4.64 2pyhA1 ASP 104 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 2pyhA1 ASP 104 HB3 0.03 -0.10 0.23 -0.04 2.70 2.81 2pyhA1 LEU 105 H 0.01 0.35 0.22 -0.55 8.37 8.40 2pyhA1 LEU 105 HA -0.01 0.18 0.46 -0.75 4.35 4.23 2pyhA1 LEU 105 HB2 -0.04 0.01 -0.01 -0.04 1.64 1.56 2pyhA1 LEU 105 HB3 -0.05 0.12 -0.25 -0.04 1.64 1.42 2pyhA1 LEU 105 HG -0.00 -0.09 -0.33 -0.04 1.64 1.18 2pyhA1 LEU 105 HD13 -0.00 -0.01 -0.45 -0.04 0.93 0.43 2pyhA1 LEU 105 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.56 2pyhA1 THR 106 H -0.00 0.65 0.32 -0.55 8.28 8.70 2pyhA1 THR 106 HA -0.02 0.26 1.22 -0.75 4.39 5.09 2pyhA1 THR 106 HB 0.01 0.08 0.20 -0.04 4.32 4.56 2pyhA1 THR 106 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.99 2pyhA1 LEU 107 H -0.09 0.64 0.43 -0.55 8.37 8.80 2pyhA1 LEU 107 HA -0.04 0.23 1.02 -0.75 4.35 4.81 2pyhA1 LEU 107 HB2 -0.15 -0.09 0.23 -0.04 1.64 1.60 2pyhA1 LEU 107 HB3 -0.07 0.03 0.04 -0.04 1.64 1.60 2pyhA1 LEU 107 HG -0.03 -0.06 -0.16 -0.04 1.64 1.35 2pyhA1 LEU 107 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 2pyhA1 LEU 107 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 2pyhA1 ASP 108 H -0.03 0.85 0.26 -0.55 8.40 8.93 2pyhA1 ASP 108 HA -0.08 0.28 1.00 -0.75 4.63 5.07 2pyhA1 ASP 108 HB2 -0.03 0.01 -0.09 -0.04 2.71 2.56 2pyhA1 ASP 108 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 2pyhA1 GLY 109 H -0.09 0.57 0.12 -0.55 8.43 8.48 2pyhA1 GLY 109 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2pyhA1 GLY 109 HA3 -0.07 -0.05 0.08 -0.51 4.01 3.46 2pyhA1 ASN 110 H -0.04 -0.01 -0.44 -0.55 8.53 7.49 2pyhA1 ASN 110 HA -0.02 -0.06 0.29 -0.75 4.76 4.20 2pyhA1 ASN 110 HB2 -0.02 0.02 -0.09 -0.04 2.88 2.76 2pyhA1 ASN 110 HB3 -0.02 0.11 -0.23 -0.04 2.79 2.61 2pyhA1 ASN 110 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2pyhA1 ASN 110 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2pyhA1 ARG 111 H -0.04 0.22 0.03 -0.55 8.46 8.12 2pyhA1 ARG 111 HA -0.03 0.17 0.45 -0.75 4.34 4.17 2pyhA1 ARG 111 HB2 -0.04 -0.00 -0.03 -0.04 1.90 1.79 2pyhA1 ARG 111 HB3 -0.05 -0.03 -0.14 -0.04 1.80 1.54 2pyhA1 ARG 111 HG2 -0.04 0.04 0.02 -0.04 1.67 1.65 2pyhA1 ARG 111 HG3 -0.03 -0.06 -0.10 -0.04 1.67 1.45 2pyhA1 ARG 111 HD2 -0.04 -0.02 -0.13 -0.04 3.22 3.00 2pyhA1 ARG 111 HD3 -0.05 0.00 -0.34 -0.04 3.22 2.79 2pyhA1 ASP 112 H -0.02 0.00 -0.07 -0.55 8.40 7.77 2pyhA1 ASP 112 HA -0.01 0.11 0.43 -0.75 4.63 4.41 2pyhA1 ASP 112 HB2 -0.01 -0.06 0.06 -0.04 2.71 2.66 2pyhA1 ASP 112 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 2pyhA1 ASN 113 H -0.01 0.06 -0.38 -0.55 8.53 7.65 2pyhA1 ASN 113 HA -0.01 0.23 0.81 -0.75 4.76 5.04 2pyhA1 ASN 113 HB2 -0.01 0.01 0.07 -0.04 2.88 2.90 2pyhA1 ASN 113 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 2pyhA1 ASN 113 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 2pyhA1 ASN 113 HD22 -0.01 0.09 -0.06 -0.04 7.74 7.72 2pyhA1 THR 114 H -0.02 0.45 -0.35 -0.55 8.28 7.81 2pyhA1 THR 114 HA -0.02 0.17 0.77 -0.75 4.39 4.55 2pyhA1 THR 114 HB -0.02 0.03 0.11 -0.04 4.32 4.39 2pyhA1 THR 114 HG23 -0.02 -0.11 -0.19 -0.04 1.22 0.86 2pyhA1 SER 115 H -0.02 0.63 0.33 -0.55 8.46 8.85 2pyhA1 SER 115 HA -0.03 0.14 0.68 -0.75 4.49 4.53 2pyhA1 SER 115 HB2 -0.02 -0.10 0.03 -0.04 3.95 3.81 2pyhA1 SER 115 HB3 -0.02 0.09 0.03 -0.04 3.93 3.99 2pyhA1 GLY 116 H -0.03 0.12 0.01 -0.55 8.43 7.98 2pyhA1 GLY 116 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 2pyhA1 GLY 116 HA3 -0.04 0.14 0.46 -0.51 4.01 4.06 2pyhA1 LYS 117 H -0.04 0.10 -0.01 -0.55 8.42 7.92 2pyhA1 LYS 117 HA -0.05 0.13 0.46 -0.75 4.32 4.10 2pyhA1 LYS 117 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 2pyhA1 LYS 117 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 2pyhA1 LYS 117 HG2 -0.02 -0.05 -0.35 -0.04 1.46 1.01 2pyhA1 LYS 117 HG3 -0.06 0.04 -0.20 -0.04 1.46 1.20 2pyhA1 LYS 117 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.60 2pyhA1 LYS 117 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 2pyhA1 LYS 117 HE2 -0.03 -0.05 -0.11 -0.04 2.99 2.76 2pyhA1 LYS 117 HE3 0.11 0.04 -0.08 -0.04 2.99 3.01 2pyhA1 VAL 118 H -0.05 0.19 0.14 -0.55 8.24 7.97 2pyhA1 VAL 118 HA -0.04 0.21 0.96 -0.75 4.13 4.50 2pyhA1 VAL 118 HB -0.05 -0.20 0.17 -0.04 2.12 2.00 2pyhA1 VAL 118 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 2pyhA1 VAL 118 HG23 -0.04 0.09 -0.16 -0.04 0.95 0.80 2pyhA1 ASP 119 H -0.02 0.53 0.27 -0.55 8.40 8.63 2pyhA1 ASP 119 HA 0.04 0.24 0.84 -0.75 4.63 5.00 2pyhA1 ASP 119 HB2 0.06 0.02 -0.09 -0.04 2.71 2.66 2pyhA1 ASP 119 HB3 0.18 0.06 -0.14 -0.04 2.70 2.76 2pyhA1 GLY 120 H -0.03 0.52 0.21 -0.55 8.43 8.57 2pyhA1 GLY 120 HA2 -0.06 -0.03 0.41 -0.51 4.01 3.83 2pyhA1 GLY 120 HA3 -0.14 0.12 0.44 -0.51 4.01 3.91 2pyhA1 TRP 121 H 0.10 0.39 0.19 -0.55 7.97 8.11 2pyhA1 TRP 121 HA 0.02 0.40 1.02 -0.75 4.62 5.31 2pyhA1 TRP 121 HB2 -0.05 0.04 -0.05 -0.04 3.23 3.12 2pyhA1 TRP 121 HB3 -0.03 -0.14 0.14 -0.04 3.23 3.16 2pyhA1 TRP 121 HD1 0.07 -0.21 -0.48 -0.04 7.22 6.56 2pyhA1 TRP 121 HE1 0.01 -0.03 -0.24 -0.04 10.20 9.91 2pyhA1 TRP 121 HE3 0.03 -0.01 -0.12 -0.04 7.59 7.45 2pyhA1 TRP 121 HZ2 -0.12 -0.01 -0.20 -0.04 7.44 7.06 2pyhA1 TRP 121 HZ3 0.06 0.03 -0.22 -0.04 7.13 6.96 2pyhA1 TRP 121 HH2 -0.00 0.03 -0.22 -0.04 7.19 6.95 2pyhA1 PHE 122 H -0.61 0.66 0.26 -0.55 8.34 8.09 2pyhA1 PHE 122 HA -0.09 0.14 0.59 -0.75 4.62 4.51 2pyhA1 PHE 122 HB2 -0.10 -0.13 -0.41 -0.04 3.15 2.47 2pyhA1 PHE 122 HB3 -0.21 0.17 0.04 -0.04 3.06 3.02 2pyhA1 PHE 122 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 2pyhA1 PHE 122 HE2 -0.11 -0.02 -0.13 -0.04 7.38 7.09 2pyhA1 PHE 122 HZ -0.43 -0.04 -0.11 -0.04 7.32 6.69 2pyhA1 ASN 123 H -0.71 0.26 0.18 -0.55 8.53 7.71 2pyhA1 ASN 123 HA -0.22 0.14 0.58 -0.75 4.76 4.50 2pyhA1 ASN 123 HB2 0.24 0.05 0.05 -0.04 2.88 3.17 2pyhA1 ASN 123 HB3 -0.30 0.03 -0.21 -0.04 2.79 2.27 2pyhA1 ASN 123 HD21 0.20 -0.04 -0.21 -0.04 7.03 6.93 2pyhA1 ASN 123 HD22 0.22 0.06 -0.36 -0.04 7.74 7.62 2pyhA1 GLY 124 H -0.03 0.35 0.10 -0.55 8.43 8.29 2pyhA1 GLY 124 HA2 0.03 0.02 0.14 -0.51 4.01 3.69 2pyhA1 GLY 124 HA3 -0.03 0.15 0.16 -0.51 4.01 3.79 2pyhA1 TYR 125 H 0.12 0.07 0.13 -0.55 8.29 8.07 2pyhA1 TYR 125 HA -0.11 0.23 0.46 -0.75 4.56 4.38 2pyhA1 TYR 125 HB2 -0.07 -0.07 -0.21 -0.04 3.06 2.66 2pyhA1 TYR 125 HB3 -0.08 0.01 0.04 -0.04 2.98 2.91 2pyhA1 TYR 125 HD2 -0.11 0.05 -0.61 -0.04 7.15 6.44 2pyhA1 TYR 125 HE2 -0.10 0.18 -0.19 -0.04 6.85 6.71 2pyhA1 ILE 126 H 0.03 0.22 -0.03 -0.55 8.25 7.93 2pyhA1 ILE 126 HA -0.22 0.22 0.87 -0.75 4.18 4.29 2pyhA1 ILE 126 HB -0.64 -0.04 -0.06 -0.04 1.89 1.12 2pyhA1 ILE 126 HG12 -1.30 0.05 0.02 -0.04 1.49 0.22 2pyhA1 ILE 126 HG13 -1.50 -0.09 -0.45 -0.04 1.21 -0.87 2pyhA1 ILE 126 HG23 -0.10 -0.02 -0.29 -0.04 0.93 0.48 2pyhA1 ILE 126 HD13 -0.63 0.02 -0.04 -0.04 0.88 0.19 2pyhA1 PRO 127 HA 0.14 0.02 0.47 -0.51 4.44 4.55 2pyhA1 PRO 127 HB2 0.08 0.01 0.15 -0.04 2.28 2.48 2pyhA1 PRO 127 HB3 0.15 -0.02 0.08 -0.04 2.02 2.19 2pyhA1 PRO 127 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2pyhA1 PRO 127 HG3 0.10 0.09 0.00 -0.04 2.03 2.18 2pyhA1 PRO 127 HD2 0.34 0.08 0.15 -0.04 3.68 4.21 2pyhA1 PRO 127 HD3 0.21 0.23 -0.03 -0.04 3.65 4.02 2pyhA1 GLY 128 H 0.08 0.17 0.26 -0.55 8.43 8.41 2pyhA1 GLY 128 HA2 0.08 -0.03 0.34 -0.51 4.01 3.88 2pyhA1 GLY 128 HA3 0.06 0.13 0.70 -0.51 4.01 4.39 2pyhA1 GLY 129 H 0.03 0.73 -0.10 -0.55 8.43 8.54 2pyhA1 GLY 129 HA2 0.04 0.13 0.73 -0.51 4.01 4.40 2pyhA1 GLY 129 HA3 0.00 -0.02 0.19 -0.51 4.01 3.68 2pyhA1 ASP 130 H 0.13 0.14 0.14 -0.55 8.40 8.26 2pyhA1 ASP 130 HA 0.02 0.11 0.71 -0.75 4.63 4.71 2pyhA1 ASP 130 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2pyhA1 ASP 130 HB3 0.05 -0.01 0.17 -0.04 2.70 2.88 2pyhA1 GLY 131 H -0.09 0.19 0.20 -0.55 8.43 8.19 2pyhA1 GLY 131 HA2 -0.30 0.02 0.33 -0.51 4.01 3.55 2pyhA1 GLY 131 HA3 -0.93 0.20 0.80 -0.51 4.01 3.57 2pyhA1 ALA 132 H -0.36 0.28 0.18 -0.55 8.40 7.95 2pyhA1 ALA 132 HA -0.01 -0.06 0.64 -0.75 4.34 4.15 2pyhA1 ALA 132 HB3 -0.07 0.07 -0.10 -0.04 1.41 1.27 2pyhA1 ASP 133 H 0.05 0.34 0.35 -0.55 8.40 8.58 2pyhA1 ASP 133 HA 0.07 0.22 0.75 -0.75 4.63 4.93 2pyhA1 ASP 133 HB2 0.17 -0.07 0.06 -0.04 2.71 2.82 2pyhA1 ASP 133 HB3 0.38 0.07 0.03 -0.04 2.70 3.14 2pyhA1 ARG 134 H 0.17 0.63 0.41 -0.55 8.46 9.12 2pyhA1 ARG 134 HA 0.06 0.28 0.97 -0.75 4.34 4.90 2pyhA1 ARG 134 HB2 0.06 -0.02 0.01 -0.04 1.90 1.91 2pyhA1 ARG 134 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 2pyhA1 ARG 134 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 2pyhA1 ARG 134 HG3 0.00 0.04 -0.49 -0.04 1.67 1.19 2pyhA1 ARG 134 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 2pyhA1 ARG 134 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2pyhA1 ASP 135 H 0.05 0.43 0.31 -0.55 8.40 8.64 2pyhA1 ASP 135 HA 0.03 0.30 0.59 -0.75 4.63 4.80 2pyhA1 ASP 135 HB2 0.09 -0.10 0.19 -0.04 2.71 2.84 2pyhA1 ASP 135 HB3 0.07 0.03 0.18 -0.04 2.70 2.93 2pyhA1 VAL 136 H -0.04 0.24 0.15 -0.55 8.24 8.05 2pyhA1 VAL 136 HA -0.44 0.26 0.91 -0.75 4.13 4.10 2pyhA1 VAL 136 HB -0.13 -0.15 -0.02 -0.04 2.12 1.77 2pyhA1 VAL 136 HG13 -0.51 0.00 -0.11 -0.04 0.97 0.32 2pyhA1 VAL 136 HG23 -0.23 -0.00 -0.27 -0.04 0.95 0.41 2pyhA1 THR 137 H -0.33 0.50 0.37 -0.55 8.28 8.28 2pyhA1 THR 137 HA -0.10 0.17 0.96 -0.75 4.39 4.66 2pyhA1 THR 137 HB 0.21 -0.00 -0.02 -0.04 4.32 4.46 2pyhA1 THR 137 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 2pyhA1 ILE 138 H -0.18 0.78 0.46 -0.55 8.25 8.75 2pyhA1 ILE 138 HA -0.20 0.27 1.08 -0.75 4.18 4.57 2pyhA1 ILE 138 HB -0.37 -0.05 0.21 -0.04 1.89 1.63 2pyhA1 ILE 138 HG12 -0.84 0.03 -0.05 -0.04 1.49 0.58 2pyhA1 ILE 138 HG13 -0.65 -0.06 -0.26 -0.04 1.21 0.19 2pyhA1 ILE 138 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2pyhA1 ILE 138 HD13 -1.36 -0.01 -0.11 -0.04 0.88 -0.64 2pyhA1 GLU 139 H -0.06 0.53 0.36 -0.55 8.60 8.89 2pyhA1 GLU 139 HA -0.05 0.25 0.92 -0.75 4.29 4.65 2pyhA1 GLU 139 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2pyhA1 GLU 139 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2pyhA1 GLU 139 HG2 -0.04 0.18 -0.04 -0.04 2.34 2.41 2pyhA1 GLU 139 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 2pyhA1 ARG 140 H -0.01 0.45 0.20 -0.55 8.46 8.55 2pyhA1 ARG 140 HA 0.03 0.54 0.60 -0.75 4.34 4.75 2pyhA1 ARG 140 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 2pyhA1 ARG 140 HB3 0.03 -0.06 0.31 -0.04 1.80 2.03 2pyhA1 ARG 140 HG2 0.02 0.15 0.21 -0.04 1.67 2.01 2pyhA1 ARG 140 HG3 0.01 -0.04 0.08 -0.04 1.67 1.67 2pyhA1 ARG 140 HD2 0.03 -0.01 0.09 -0.04 3.22 3.28 2pyhA1 ARG 140 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2pyhA1 VAL 141 H 0.05 0.15 -0.03 -0.55 8.24 7.86 2pyhA1 VAL 141 HA 0.05 0.20 1.05 -0.75 4.13 4.68 2pyhA1 VAL 141 HB 0.16 -0.08 -0.05 -0.04 2.12 2.11 2pyhA1 VAL 141 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 2pyhA1 VAL 141 HG23 0.00 0.03 -0.25 -0.04 0.95 0.70 2pyhA1 GLU 142 H 0.03 0.62 0.44 -0.55 8.60 9.14 2pyhA1 GLU 142 HA 0.07 0.30 1.20 -0.75 4.29 5.11 2pyhA1 GLU 142 HB2 0.08 0.01 0.05 -0.04 2.09 2.18 2pyhA1 GLU 142 HB3 0.02 -0.09 0.20 -0.04 1.99 2.09 2pyhA1 GLU 142 HG2 -0.11 -0.04 -0.40 -0.04 2.34 1.75 2pyhA1 GLU 142 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.35 2pyhA1 VAL 143 H -0.18 0.68 0.41 -0.55 8.24 8.59 2pyhA1 VAL 143 HA -0.28 0.25 1.21 -0.75 4.13 4.57 2pyhA1 VAL 143 HB -0.84 -0.06 0.17 -0.04 2.12 1.35 2pyhA1 VAL 143 HG13 -0.38 0.05 0.02 -0.04 0.97 0.63 2pyhA1 VAL 143 HG23 -0.95 -0.01 -0.19 -0.04 0.95 -0.24 2pyhA1 ARG 144 H -0.24 0.67 0.42 -0.55 8.46 8.76 2pyhA1 ARG 144 HA -0.40 0.33 1.07 -0.75 4.34 4.58 2pyhA1 ARG 144 HB2 -0.53 0.09 0.14 -0.04 1.90 1.56 2pyhA1 ARG 144 HB3 -0.77 -0.05 -0.13 -0.04 1.80 0.81 2pyhA1 ARG 144 HG2 -0.16 0.05 0.08 -0.04 1.67 1.60 2pyhA1 ARG 144 HG3 -0.12 -0.05 -0.28 -0.04 1.67 1.18 2pyhA1 ARG 144 HD2 0.05 0.03 -0.07 -0.04 3.22 3.19 2pyhA1 ARG 144 HD3 -0.06 -0.02 -0.10 -0.04 3.22 3.00 2pyhA1 GLU 145 H -0.17 0.44 0.15 -0.55 8.60 8.48 2pyhA1 GLU 145 HA -0.07 0.42 0.46 -0.75 4.29 4.35 2pyhA1 GLU 145 HB2 -0.07 -0.00 0.05 -0.04 2.09 2.03 2pyhA1 GLU 145 HB3 -0.05 -0.26 0.25 -0.04 1.99 1.90 2pyhA1 GLU 145 HG2 -0.06 -0.00 -0.16 -0.04 2.34 2.08 2pyhA1 GLU 145 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.26 2pyhA1 MET 146 H -0.13 0.07 -0.40 -0.55 8.47 7.45 2pyhA1 MET 146 HA -0.07 0.07 0.49 -0.75 4.52 4.25 2pyhA1 MET 146 HB2 -0.10 -0.04 -0.20 -0.04 2.15 1.77 2pyhA1 MET 146 HB3 -0.06 0.34 0.11 -0.04 2.03 2.37 2pyhA1 MET 146 HG2 -0.16 -0.05 -0.12 -0.04 2.63 2.26 2pyhA1 MET 146 HG3 -0.12 0.03 0.17 -0.04 2.56 2.59 2pyhA1 MET 146 HE3 -0.13 0.04 -0.19 -0.04 2.10 1.78 2pyhA1 SER 147 H -0.06 0.19 0.23 -0.55 8.46 8.27 2pyhA1 SER 147 HA -0.06 0.16 0.62 -0.75 4.49 4.45 2pyhA1 SER 147 HB2 -0.05 0.01 0.11 -0.04 3.95 3.97 2pyhA1 SER 147 HB3 -0.05 0.10 0.09 -0.04 3.93 4.04 2pyhA1 GLY 148 H -0.07 0.41 -0.17 -0.55 8.43 8.05 2pyhA1 GLY 148 HA2 -0.19 0.23 0.73 -0.51 4.01 4.26 2pyhA1 GLY 148 HA3 -0.09 -0.04 0.13 -0.51 4.01 3.49 2pyhA1 TYR 149 H 0.12 0.10 -0.03 -0.55 8.29 7.94 2pyhA1 TYR 149 HA -0.02 0.19 0.55 -0.75 4.56 4.52 2pyhA1 TYR 149 HB2 0.07 -0.01 -0.15 -0.04 3.06 2.92 2pyhA1 TYR 149 HB3 0.05 0.09 -0.21 -0.04 2.98 2.87 2pyhA1 TYR 149 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 2pyhA1 TYR 149 HE2 0.07 0.01 -0.08 -0.04 6.85 6.80 2pyhA1 GLY 150 H 0.04 0.50 0.11 -0.55 8.43 8.53 2pyhA1 GLY 150 HA2 -0.21 -0.01 0.69 -0.51 4.01 3.96 2pyhA1 GLY 150 HA3 -0.26 0.18 0.49 -0.51 4.01 3.91 2pyhA1 PHE 151 H -0.07 0.63 0.32 -0.55 8.34 8.66 2pyhA1 PHE 151 HA 0.04 0.07 0.88 -0.75 4.62 4.86 2pyhA1 PHE 151 HB2 -0.40 -0.06 0.28 -0.04 3.15 2.93 2pyhA1 PHE 151 HB3 -0.14 0.05 0.02 -0.04 3.06 2.95 2pyhA1 PHE 151 HD2 -0.94 0.07 -0.01 -0.04 7.28 6.36 2pyhA1 PHE 151 HE2 -0.42 0.00 -0.22 -0.04 7.38 6.70 2pyhA1 PHE 151 HZ -0.17 0.08 -0.24 -0.04 7.32 6.95 2pyhA1 ASP 152 H 0.41 0.51 0.08 -0.55 8.40 8.86 2pyhA1 ASP 152 HA 0.11 0.14 0.95 -0.75 4.63 5.08 2pyhA1 ASP 152 HB2 0.16 -0.16 -0.25 -0.04 2.71 2.42 2pyhA1 ASP 152 HB3 0.30 0.15 0.16 -0.04 2.70 3.28 2pyhA1 PRO 153 HA 0.20 -0.04 0.44 -0.51 4.44 4.53 2pyhA1 PRO 153 HB2 0.15 0.05 -0.05 -0.04 2.28 2.39 2pyhA1 PRO 153 HB3 0.29 -0.03 -0.01 -0.04 2.02 2.23 2pyhA1 PRO 153 HG2 0.23 0.19 0.19 -0.04 2.03 2.60 2pyhA1 PRO 153 HG3 0.28 -0.05 -0.02 -0.04 2.03 2.21 2pyhA1 PRO 153 HD2 0.25 0.16 -0.27 -0.04 3.68 3.78 2pyhA1 PRO 153 HD3 0.32 -0.01 -0.10 -0.04 3.65 3.82 2pyhA1 HIS 154 H -0.24 0.53 0.43 -0.55 8.41 8.59 2pyhA1 HIS 154 HA -0.09 0.16 1.02 -0.75 4.63 4.97 2pyhA1 HIS 154 HB2 -0.93 0.06 0.07 -0.04 3.26 2.41 2pyhA1 HIS 154 HB3 -0.47 0.05 -0.10 -0.04 3.20 2.63 2pyhA1 HIS 154 HD2 0.18 -0.02 -0.05 -0.04 6.97 7.04 2pyhA1 HIS 154 HE1 0.10 -0.03 0.02 -0.04 7.75 7.79 2pyhA1 GLU 155 H -0.06 -0.03 0.11 -0.55 8.60 8.08 2pyhA1 GLU 155 HA -0.00 0.17 0.56 -0.75 4.29 4.26 2pyhA1 GLU 155 HB2 0.17 0.04 0.07 -0.04 2.09 2.32 2pyhA1 GLU 155 HB3 0.34 -0.10 0.15 -0.04 1.99 2.33 2pyhA1 GLU 155 HG2 0.04 0.01 -0.27 -0.04 2.34 2.08 2pyhA1 GLU 155 HG3 -0.25 0.10 0.03 -0.04 2.34 2.19 2pyhA1 GLN 156 H 0.01 0.02 0.32 -0.55 8.47 8.27 2pyhA1 GLN 156 HA -0.07 0.28 0.59 -0.75 4.36 4.40 2pyhA1 GLN 156 HB2 -0.46 0.14 0.09 -0.04 2.15 1.87 2pyhA1 GLN 156 HB3 -0.76 -0.09 0.16 -0.04 2.02 1.28 2pyhA1 GLN 156 HG2 -0.19 0.16 0.24 -0.04 2.40 2.56 2pyhA1 GLN 156 HG3 -0.16 -0.09 0.00 -0.04 2.39 2.10 2pyhA1 GLN 156 HE21 -0.25 -0.06 0.01 -0.04 6.97 6.64 2pyhA1 GLN 156 HE22 -0.34 0.12 0.10 -0.04 7.69 7.53 2pyhA1 THR 157 H 0.01 0.45 0.25 -0.55 8.28 8.44 2pyhA1 THR 157 HA 0.04 0.22 1.11 -0.75 4.39 5.00 2pyhA1 THR 157 HB 0.05 -0.06 -0.03 -0.04 4.32 4.25 2pyhA1 THR 157 HG23 0.08 -0.02 -0.32 -0.04 1.22 0.92 2pyhA1 ILE 158 H 0.04 0.66 0.26 -0.55 8.25 8.67 2pyhA1 ILE 158 HA 0.04 0.21 1.08 -0.75 4.18 4.76 2pyhA1 ILE 158 HB 0.02 0.04 0.11 -0.04 1.89 2.02 2pyhA1 ILE 158 HG12 0.04 0.00 -0.09 -0.04 1.49 1.40 2pyhA1 ILE 158 HG13 0.00 -0.05 -0.42 -0.04 1.21 0.71 2pyhA1 ILE 158 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 2pyhA1 ILE 158 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 2pyhA1 ASN 159 H 0.04 0.78 0.30 -0.55 8.53 9.11 2pyhA1 ASN 159 HA 0.04 0.53 0.66 -0.75 4.76 5.24 2pyhA1 ASN 159 HB2 0.02 -0.01 0.05 -0.04 2.88 2.91 2pyhA1 ASN 159 HB3 0.03 -0.12 0.26 -0.04 2.79 2.92 2pyhA1 ASN 159 HD21 0.03 0.01 0.07 -0.04 7.03 7.09 2pyhA1 ASN 159 HD22 0.03 -0.08 0.17 -0.04 7.74 7.82 2pyhA1 LEU 160 H 0.07 0.10 -0.00 -0.55 8.37 7.99 2pyhA1 LEU 160 HA 0.02 0.18 0.84 -0.75 4.35 4.64 2pyhA1 LEU 160 HB2 0.07 0.02 -0.17 -0.04 1.64 1.52 2pyhA1 LEU 160 HB3 0.12 -0.06 -0.06 -0.04 1.64 1.60 2pyhA1 LEU 160 HG 0.17 -0.02 -0.43 -0.04 1.64 1.33 2pyhA1 LEU 160 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2pyhA1 LEU 160 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.89 2pyhA1 THR 161 H -0.02 0.34 0.09 -0.55 8.28 8.15 2pyhA1 THR 161 HA 0.10 0.25 1.01 -0.75 4.39 5.00 2pyhA1 THR 161 HB -0.01 0.08 0.22 -0.04 4.32 4.56 2pyhA1 THR 161 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2pyhA1 ILE 162 H 0.10 0.61 0.27 -0.55 8.25 8.67 2pyhA1 ILE 162 HA -0.22 0.24 1.07 -0.75 4.18 4.52 2pyhA1 ILE 162 HB -0.60 -0.04 0.21 -0.04 1.89 1.42 2pyhA1 ILE 162 HG12 -0.37 0.04 -0.09 -0.04 1.49 1.03 2pyhA1 ILE 162 HG13 -0.10 -0.04 -0.21 -0.04 1.21 0.82 2pyhA1 ILE 162 HG23 -0.55 -0.02 -0.13 -0.04 0.93 0.19 2pyhA1 ILE 162 HD13 -0.53 -0.01 -0.07 -0.04 0.88 0.23 2pyhA1 ARG 163 H -0.11 0.58 0.25 -0.55 8.46 8.62 2pyhA1 ARG 163 HA -0.08 0.23 1.13 -0.75 4.34 4.87 2pyhA1 ARG 163 HB2 -0.03 0.04 0.14 -0.04 1.90 2.01 2pyhA1 ARG 163 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.65 2pyhA1 ARG 163 HG2 -0.03 0.04 -0.00 -0.04 1.67 1.64 2pyhA1 ARG 163 HG3 -0.04 -0.07 0.07 -0.04 1.67 1.60 2pyhA1 ARG 163 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2pyhA1 ARG 163 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 2pyhA1 ASP 164 H -0.04 0.68 0.31 -0.55 8.40 8.81 2pyhA1 ASP 164 HA 0.00 0.52 0.56 -0.75 4.63 4.97 2pyhA1 ASP 164 HB2 0.00 -0.13 0.26 -0.04 2.71 2.80 2pyhA1 ASP 164 HB3 0.02 0.02 0.27 -0.04 2.70 2.97 2pyhA1 SER 165 H -0.02 0.07 -0.15 -0.55 8.46 7.82 2pyhA1 SER 165 HA 0.08 0.16 1.04 -0.75 4.49 5.01 2pyhA1 SER 165 HB2 -0.07 -0.07 -0.09 -0.04 3.95 3.68 2pyhA1 SER 165 HB3 0.05 0.19 0.15 -0.04 3.93 4.27 2pyhA1 VAL 166 H 0.21 0.71 0.42 -0.55 8.24 9.03 2pyhA1 VAL 166 HA 0.29 0.26 1.22 -0.75 4.13 5.14 2pyhA1 VAL 166 HB 0.18 -0.11 0.12 -0.04 2.12 2.27 2pyhA1 VAL 166 HG13 0.24 0.01 -0.02 -0.04 0.97 1.16 2pyhA1 VAL 166 HG23 0.16 0.02 -0.22 -0.04 0.95 0.87 2pyhA1 ALA 167 H 0.23 0.54 0.37 -0.55 8.40 8.99 2pyhA1 ALA 167 HA -0.23 0.32 1.21 -0.75 4.34 4.89 2pyhA1 ALA 167 HB3 -0.39 -0.04 0.16 -0.04 1.41 1.10 2pyhA1 HIS 168 H -0.44 0.58 0.40 -0.55 8.41 8.40 2pyhA1 HIS 168 HA -0.36 0.23 0.78 -0.75 4.63 4.53 2pyhA1 HIS 168 HB2 -1.02 0.07 0.07 -0.04 3.26 2.35 2pyhA1 HIS 168 HB3 -1.22 0.02 -0.21 -0.04 3.20 1.74 2pyhA1 HIS 168 HD2 -0.14 -0.00 -0.21 -0.04 6.97 6.57 2pyhA1 HIS 168 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.63 2pyhA1 ASP 169 H -0.06 0.33 -0.00 -0.55 8.40 8.13 2pyhA1 ASP 169 HA 0.00 0.38 0.39 -0.75 4.63 4.64 2pyhA1 ASP 169 HB2 0.06 0.08 -0.07 -0.04 2.71 2.74 2pyhA1 ASP 169 HB3 0.02 -0.04 0.32 -0.04 2.70 2.95 2pyhA1 ASN 170 H -0.09 0.04 -0.09 -0.55 8.53 7.84 2pyhA1 ASN 170 HA -0.10 0.32 0.81 -0.75 4.76 5.04 2pyhA1 ASN 170 HB2 -0.11 -0.01 -0.21 -0.04 2.88 2.50 2pyhA1 ASN 170 HB3 -0.11 0.12 -0.22 -0.04 2.79 2.54 2pyhA1 ASN 170 HD21 -0.29 0.31 0.04 -0.04 7.03 7.05 2pyhA1 ASN 170 HD22 -0.19 -0.02 -0.07 -0.04 7.74 7.43 2pyhA1 GLY 171 H -0.10 0.38 -0.13 -0.55 8.43 8.04 2pyhA1 GLY 171 HA2 -0.08 0.02 0.37 -0.51 4.01 3.81 2pyhA1 GLY 171 HA3 -0.10 0.35 0.13 -0.51 4.01 3.88 2pyhA1 LEU 172 H -0.17 0.60 -0.30 -0.55 8.37 7.96 2pyhA1 LEU 172 HA -0.17 0.20 0.76 -0.75 4.35 4.38 2pyhA1 LEU 172 HB2 -0.66 0.01 -0.32 -0.04 1.64 0.63 2pyhA1 LEU 172 HB3 -0.43 -0.13 0.02 -0.04 1.64 1.06 2pyhA1 LEU 172 HG -0.31 0.06 -0.38 -0.04 1.64 0.97 2pyhA1 LEU 172 HD13 -0.76 -0.03 -0.14 -0.04 0.93 -0.04 2pyhA1 LEU 172 HD23 -0.19 0.05 -0.10 -0.04 0.89 0.61 2pyhA1 ASP 173 H -0.08 0.07 -0.04 -0.55 8.40 7.81 2pyhA1 ASP 173 HA 0.06 0.38 0.46 -0.75 4.63 4.78 2pyhA1 ASP 173 HB2 0.34 -0.01 -0.21 -0.04 2.71 2.79 2pyhA1 ASP 173 HB3 0.23 0.05 -0.25 -0.04 2.70 2.68 2pyhA1 GLY 174 H 0.06 0.53 0.21 -0.55 8.43 8.68 2pyhA1 GLY 174 HA2 -0.10 -0.03 0.50 -0.51 4.01 3.87 2pyhA1 GLY 174 HA3 -0.05 0.10 0.44 -0.51 4.01 4.00 2pyhA1 PHE 175 H 0.08 0.54 0.19 -0.55 8.34 8.60 2pyhA1 PHE 175 HA 0.07 0.13 0.97 -0.75 4.62 5.04 2pyhA1 PHE 175 HB2 -0.61 -0.03 0.15 -0.04 3.15 2.62 2pyhA1 PHE 175 HB3 -0.08 0.04 -0.08 -0.04 3.06 2.89 2pyhA1 PHE 175 HD2 -0.77 0.06 -0.09 -0.04 7.28 6.45 2pyhA1 PHE 175 HE2 -0.62 0.03 -0.21 -0.04 7.38 6.54 2pyhA1 PHE 175 HZ -0.19 -0.00 -0.38 -0.04 7.32 6.71 2pyhA1 VAL 176 H 0.22 0.68 0.25 -0.55 8.24 8.84 2pyhA1 VAL 176 HA 0.20 0.17 1.10 -0.75 4.13 4.84 2pyhA1 VAL 176 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2pyhA1 VAL 176 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2pyhA1 VAL 176 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.76 2pyhA1 ALA 177 H 0.08 0.65 0.18 -0.55 8.40 8.77 2pyhA1 ALA 177 HA 0.00 0.27 0.87 -0.75 4.34 4.73 2pyhA1 ALA 177 HB3 -0.40 -0.04 0.04 -0.04 1.41 0.97 2pyhA1 ASP 178 H -0.10 0.48 -0.20 -0.55 8.40 8.03 2pyhA1 ASP 178 HA -0.16 0.16 0.69 -0.75 4.63 4.56 2pyhA1 ASP 178 HB2 -0.32 -0.07 -0.00 -0.04 2.71 2.29 2pyhA1 ASP 178 HB3 -0.59 0.03 0.23 -0.04 2.70 2.33 2pyhA1 TYR 179 H -0.11 0.59 0.42 -0.55 8.29 8.64 2pyhA1 TYR 179 HA -0.11 0.11 0.40 -0.75 4.56 4.20 2pyhA1 TYR 179 HB2 -0.09 -0.06 0.03 -0.04 3.06 2.89 2pyhA1 TYR 179 HB3 -0.06 -0.11 0.27 -0.04 2.98 3.04 2pyhA1 TYR 179 HD2 -0.03 -0.03 -0.21 -0.04 7.15 6.83 2pyhA1 TYR 179 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 2pyhA1 LEU 180 H -0.10 0.09 -0.00 -0.55 8.37 7.81 2pyhA1 LEU 180 HA 0.02 0.26 0.87 -0.75 4.35 4.75 2pyhA1 LEU 180 HB2 -0.54 -0.07 -0.06 -0.04 1.64 0.93 2pyhA1 LEU 180 HB3 -0.16 -0.02 -0.08 -0.04 1.64 1.34 2pyhA1 LEU 180 HG -0.18 -0.07 -0.52 -0.04 1.64 0.83 2pyhA1 LEU 180 HD13 -0.28 0.00 -0.10 -0.04 0.93 0.51 2pyhA1 LEU 180 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 2pyhA1 VAL 181 H 0.06 0.67 0.35 -0.55 8.24 8.77 2pyhA1 VAL 181 HA 0.09 0.40 1.14 -0.75 4.13 5.00 2pyhA1 VAL 181 HB 0.09 -0.06 0.07 -0.04 2.12 2.18 2pyhA1 VAL 181 HG13 -0.09 0.01 -0.01 -0.04 0.97 0.83 2pyhA1 VAL 181 HG23 0.37 0.03 -0.27 -0.04 0.95 1.04 2pyhA1 ASP 182 H -0.04 0.40 0.34 -0.55 8.40 8.55 2pyhA1 ASP 182 HA -0.00 0.20 0.58 -0.75 4.63 4.66 2pyhA1 ASP 182 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 2pyhA1 ASP 182 HB3 -0.00 -0.00 0.28 -0.04 2.70 2.93 2pyhA1 SER 183 H 0.16 0.23 0.08 -0.55 8.46 8.39 2pyhA1 SER 183 HA 0.10 0.24 0.95 -0.75 4.49 5.03 2pyhA1 SER 183 HB2 0.25 -0.04 -0.13 -0.04 3.95 3.99 2pyhA1 SER 183 HB3 0.23 0.05 0.10 -0.04 3.93 4.26 2pyhA1 VAL 184 H 0.21 0.58 0.29 -0.55 8.24 8.76 2pyhA1 VAL 184 HA -0.19 0.24 0.91 -0.75 4.13 4.34 2pyhA1 VAL 184 HB 0.03 -0.01 0.05 -0.04 2.12 2.16 2pyhA1 VAL 184 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 2pyhA1 VAL 184 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.62 2pyhA1 PHE 185 H -0.18 0.65 0.40 -0.55 8.34 8.65 2pyhA1 PHE 185 HA -0.04 0.32 1.03 -0.75 4.62 5.17 2pyhA1 PHE 185 HB2 -0.14 -0.04 0.19 -0.04 3.15 3.12 2pyhA1 PHE 185 HB3 -0.05 -0.03 0.01 -0.04 3.06 2.95 2pyhA1 PHE 185 HD2 0.26 0.07 -0.36 -0.04 7.28 7.20 2pyhA1 PHE 185 HE2 0.23 -0.03 -0.26 -0.04 7.38 7.28 2pyhA1 PHE 185 HZ 0.12 0.14 -0.17 -0.04 7.32 7.37 2pyhA1 GLU 186 H -0.01 0.56 0.31 -0.55 8.60 8.91 2pyhA1 GLU 186 HA -0.04 0.42 1.12 -0.75 4.29 5.03 2pyhA1 GLU 186 HB2 -0.03 -0.01 -0.19 -0.04 2.09 1.82 2pyhA1 GLU 186 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2pyhA1 GLU 186 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2pyhA1 GLU 186 HG3 -0.04 0.08 0.06 -0.04 2.34 2.40 2pyhA1 ASN 187 H -0.05 0.61 0.26 -0.55 8.53 8.80 2pyhA1 ASN 187 HA -0.03 0.45 0.55 -0.75 4.76 4.98 2pyhA1 ASN 187 HB2 -0.01 -0.08 0.24 -0.04 2.88 2.99 2pyhA1 ASN 187 HB3 -0.00 0.02 0.28 -0.04 2.79 3.04 2pyhA1 ASN 187 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 2pyhA1 ASN 187 HD22 -0.02 0.11 0.16 -0.04 7.74 7.96 2pyhA1 ASN 188 H -0.07 0.07 -0.07 -0.55 8.53 7.92 2pyhA1 ASN 188 HA 0.00 0.25 1.01 -0.75 4.76 5.27 2pyhA1 ASN 188 HB2 -0.20 -0.06 -0.06 -0.04 2.88 2.52 2pyhA1 ASN 188 HB3 -0.55 0.03 -0.05 -0.04 2.79 2.18 2pyhA1 ASN 188 HD21 -0.23 0.58 0.09 -0.04 7.03 7.43 2pyhA1 ASN 188 HD22 -0.19 -0.08 -0.13 -0.04 7.74 7.29 2pyhA1 VAL 189 H 0.18 0.66 0.39 -0.55 8.24 8.92 2pyhA1 VAL 189 HA 0.19 0.34 1.23 -0.75 4.13 5.14 2pyhA1 VAL 189 HB 0.24 -0.04 0.17 -0.04 2.12 2.45 2pyhA1 VAL 189 HG13 0.29 -0.00 -0.10 -0.04 0.97 1.11 2pyhA1 VAL 189 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 2pyhA1 ALA 190 H 0.26 0.62 0.42 -0.55 8.40 9.16 2pyhA1 ALA 190 HA 0.07 0.46 1.24 -0.75 4.34 5.36 2pyhA1 ALA 190 HB3 0.05 -0.05 0.18 -0.04 1.41 1.55 2pyhA1 TYR 191 H -0.31 0.55 0.47 -0.55 8.29 8.44 2pyhA1 TYR 191 HA -0.26 0.20 0.80 -0.75 4.56 4.54 2pyhA1 TYR 191 HB2 -0.78 0.13 0.21 -0.04 3.06 2.57 2pyhA1 TYR 191 HB3 -1.30 -0.06 -0.10 -0.04 2.98 1.47 2pyhA1 TYR 191 HD2 -0.12 0.01 -0.25 -0.04 7.15 6.75 2pyhA1 TYR 191 HE2 -0.09 0.00 -0.09 -0.04 6.85 6.63 2pyhA1 ALA 192 H 0.10 0.41 0.17 -0.55 8.40 8.54 2pyhA1 ALA 192 HA 0.10 0.30 0.45 -0.75 4.34 4.43 2pyhA1 ALA 192 HB3 0.16 0.01 0.09 -0.04 1.41 1.62 2pyhA1 ASN 193 H -0.01 0.01 -0.56 -0.55 8.53 7.42 2pyhA1 ASN 193 HA -0.04 0.03 0.69 -0.75 4.76 4.68 2pyhA1 ASN 193 HB2 -0.01 -0.02 -0.13 -0.04 2.88 2.68 2pyhA1 ASN 193 HB3 -0.04 0.28 -0.09 -0.04 2.79 2.90 2pyhA1 ASN 193 HD21 -0.10 0.20 -0.03 -0.04 7.03 7.05 2pyhA1 ASN 193 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.53 2pyhA1 ASP 194 H -0.05 0.63 0.14 -0.55 8.40 8.57 2pyhA1 ASP 194 HA -0.02 0.04 0.37 -0.75 4.63 4.26 2pyhA1 ASP 194 HB2 -0.07 0.24 0.06 -0.04 2.71 2.90 2pyhA1 ASP 194 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.59 2pyhA1 ARG 195 H -0.07 0.37 -0.47 -0.55 8.46 7.74 2pyhA1 ARG 195 HA -0.12 0.19 0.64 -0.75 4.34 4.29 2pyhA1 ARG 195 HB2 -0.17 0.14 -0.16 -0.04 1.90 1.67 2pyhA1 ARG 195 HB3 -0.20 -0.11 -0.23 -0.04 1.80 1.22 2pyhA1 ARG 195 HG2 -1.19 -0.17 -0.02 -0.04 1.67 0.25 2pyhA1 ARG 195 HG3 -0.36 0.08 -0.05 -0.04 1.67 1.30 2pyhA1 ARG 195 HD2 -0.28 -0.01 -0.06 -0.04 3.22 2.83 2pyhA1 ARG 195 HD3 -0.17 0.10 -0.07 -0.04 3.22 3.04 2pyhA1 HIS 196 H -0.31 0.05 -0.11 -0.55 8.41 7.50 2pyhA1 HIS 196 HA 0.07 0.31 0.28 -0.75 4.63 4.54 2pyhA1 HIS 196 HB2 0.11 -0.08 -0.29 -0.04 3.26 2.96 2pyhA1 HIS 196 HB3 0.12 0.11 -0.19 -0.04 3.20 3.19 2pyhA1 HIS 196 HD2 0.09 0.00 -0.10 -0.04 6.97 6.92 2pyhA1 HIS 196 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 2pyhA1 GLY 197 H 0.24 0.47 0.25 -0.55 8.43 8.85 2pyhA1 GLY 197 HA2 0.09 0.00 0.71 -0.51 4.01 4.30 2pyhA1 GLY 197 HA3 0.24 0.14 0.49 -0.51 4.01 4.37 2pyhA1 PHE 198 H 0.39 0.56 0.31 -0.55 8.34 9.05 2pyhA1 PHE 198 HA 0.29 0.23 0.91 -0.75 4.62 5.29 2pyhA1 PHE 198 HB2 0.12 -0.04 0.21 -0.04 3.15 3.40 2pyhA1 PHE 198 HB3 0.17 0.01 -0.05 -0.04 3.06 3.15 2pyhA1 PHE 198 HD2 0.21 0.03 -0.14 -0.04 7.28 7.34 2pyhA1 PHE 198 HE2 -0.32 0.04 -0.18 -0.04 7.38 6.89 2pyhA1 PHE 198 HZ -0.50 -0.01 -0.31 -0.04 7.32 6.45 2pyhA1 ASN 199 H 0.27 0.80 0.24 -0.55 8.53 9.28 2pyhA1 ASN 199 HA 0.06 0.20 1.01 -0.75 4.76 5.28 2pyhA1 ASN 199 HB2 0.30 -0.09 -0.16 -0.04 2.88 2.90 2pyhA1 ASN 199 HB3 0.22 -0.00 0.13 -0.04 2.79 3.10 2pyhA1 ASN 199 HD21 0.19 0.01 -0.11 -0.04 7.03 7.07 2pyhA1 ASN 199 HD22 0.30 -0.03 -0.08 -0.04 7.74 7.88 2pyhA1 VAL 200 H 0.04 0.83 0.29 -0.55 8.24 8.85 2pyhA1 VAL 200 HA -0.02 0.04 0.84 -0.75 4.13 4.23 2pyhA1 VAL 200 HB -0.00 -0.04 0.24 -0.04 2.12 2.28 2pyhA1 VAL 200 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.76 2pyhA1 VAL 200 HG23 0.14 -0.01 -0.13 -0.04 0.95 0.90 2pyhA1 VAL 201 H -0.08 0.47 0.20 -0.55 8.24 8.27 2pyhA1 VAL 201 HA -0.09 0.48 0.96 -0.75 4.13 4.73 2pyhA1 VAL 201 HB -0.02 -0.04 -0.28 -0.04 2.12 1.74 2pyhA1 VAL 201 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 2pyhA1 VAL 201 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.87 2pyhA1 THR 202 H -0.10 0.36 0.16 -0.55 8.28 8.16 2pyhA1 THR 202 HA -0.12 0.21 0.53 -0.75 4.39 4.26 2pyhA1 THR 202 HB -0.09 -0.04 0.10 -0.04 4.32 4.26 2pyhA1 THR 202 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2pyhA1 SER 203 H -0.22 0.36 0.09 -0.55 8.46 8.14 2pyhA1 SER 203 HA -0.31 0.12 -0.08 -0.75 4.49 3.46 2pyhA1 SER 203 HB2 -1.51 0.11 -0.17 -0.04 3.95 2.33 2pyhA1 SER 203 HB3 -0.74 -0.01 0.05 -0.04 3.93 3.19 2pyhA1 THR 204 H -0.25 0.13 -0.55 -0.55 8.28 7.07 2pyhA1 THR 204 HA -0.10 0.12 0.51 -0.75 4.39 4.17 2pyhA1 THR 204 HB -0.18 -0.08 0.03 -0.04 4.32 4.05 2pyhA1 THR 204 HG23 -0.37 0.06 -0.14 -0.04 1.22 0.74 2pyhA1 HIS 205 H 0.29 0.49 0.40 -0.55 8.41 9.05 2pyhA1 HIS 205 HA -0.02 0.34 0.77 -0.75 4.63 4.97 2pyhA1 HIS 205 HB2 -0.02 -0.03 0.18 -0.04 3.26 3.36 2pyhA1 HIS 205 HB3 -0.06 0.02 -0.06 -0.04 3.20 3.05 2pyhA1 HIS 205 HD2 0.02 0.05 0.21 -0.04 6.97 7.21 2pyhA1 HIS 205 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 2pyhA1 ASP 206 H 0.01 0.46 0.40 -0.55 8.40 8.72 2pyhA1 ASP 206 HA -0.04 0.12 0.50 -0.75 4.63 4.46 2pyhA1 ASP 206 HB2 -0.22 -0.11 0.28 -0.04 2.71 2.62 2pyhA1 ASP 206 HB3 -0.10 -0.01 0.29 -0.04 2.70 2.85 2pyhA1 PHE 207 H 0.10 0.32 0.08 -0.55 8.34 8.29 2pyhA1 PHE 207 HA -0.09 0.16 0.90 -0.75 4.62 4.84 2pyhA1 PHE 207 HB2 -0.08 0.13 -0.30 -0.04 3.15 2.86 2pyhA1 PHE 207 HB3 -0.10 -0.04 -0.11 -0.04 3.06 2.77 2pyhA1 PHE 207 HD2 -0.17 -0.03 -0.22 -0.04 7.28 6.81 2pyhA1 PHE 207 HE2 -0.48 -0.05 -0.26 -0.04 7.38 6.55 2pyhA1 PHE 207 HZ -2.86 -0.03 -0.20 -0.04 7.32 4.20 2pyhA1 VAL 208 H -0.42 0.55 0.27 -0.55 8.24 8.08 2pyhA1 VAL 208 HA -0.32 0.22 1.25 -0.75 4.13 4.52 2pyhA1 VAL 208 HB -0.17 0.06 0.16 -0.04 2.12 2.13 2pyhA1 VAL 208 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.58 2pyhA1 VAL 208 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 2pyhA1 MET 209 H -0.31 0.89 0.41 -0.55 8.47 8.92 2pyhA1 MET 209 HA -0.29 0.21 1.03 -0.75 4.52 4.73 2pyhA1 MET 209 HB2 -0.21 -0.03 0.28 -0.04 2.15 2.15 2pyhA1 MET 209 HB3 -0.20 -0.03 0.04 -0.04 2.03 1.80 2pyhA1 MET 209 HG2 -0.75 0.01 -0.22 -0.04 2.63 1.63 2pyhA1 MET 209 HG3 -0.57 0.04 -0.23 -0.04 2.56 1.76 2pyhA1 MET 209 HE3 0.19 -0.00 -0.13 -0.04 2.10 2.12 2pyhA1 THR 210 H -0.11 0.70 0.36 -0.55 8.28 8.68 2pyhA1 THR 210 HA -0.07 0.40 1.17 -0.75 4.39 5.13 2pyhA1 THR 210 HB -0.06 -0.05 0.14 -0.04 4.32 4.30 2pyhA1 THR 210 HG23 -0.04 0.00 -0.00 -0.04 1.22 1.14 2pyhA1 ASN 211 H -0.05 0.72 0.28 -0.55 8.53 8.94 2pyhA1 ASN 211 HA -0.05 0.00 0.23 -0.75 4.76 4.19 2pyhA1 ASN 211 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.84 2pyhA1 ASN 211 HB3 -0.03 0.01 0.25 -0.04 2.79 2.98 2pyhA1 ASN 211 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 2pyhA1 ASN 211 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 2pyhA1 ASN 212 H -0.12 0.24 -0.17 -0.55 8.53 7.93 2pyhA1 ASN 212 HA -0.13 0.22 1.00 -0.75 4.76 5.09 2pyhA1 ASN 212 HB2 -0.36 0.00 -0.08 -0.04 2.88 2.40 2pyhA1 ASN 212 HB3 -0.78 0.03 -0.07 -0.04 2.79 1.93 2pyhA1 ASN 212 HD21 -0.07 0.32 -0.19 -0.04 7.03 7.05 2pyhA1 ASN 212 HD22 -0.17 -0.03 -0.33 -0.04 7.74 7.18 2pyhA1 VAL 213 H -0.04 0.72 0.39 -0.55 8.24 8.76 2pyhA1 VAL 213 HA -0.37 0.33 1.23 -0.75 4.13 4.58 2pyhA1 VAL 213 HB 0.10 -0.03 0.18 -0.04 2.12 2.33 2pyhA1 VAL 213 HG13 0.17 0.00 -0.07 -0.04 0.97 1.04 2pyhA1 VAL 213 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 2pyhA1 ALA 214 H -0.24 0.53 0.45 -0.55 8.40 8.59 2pyhA1 ALA 214 HA 0.11 0.41 1.19 -0.75 4.34 5.29 2pyhA1 ALA 214 HB3 0.40 -0.05 0.13 -0.04 1.41 1.86 2pyhA1 TYR 215 H -0.32 0.51 0.40 -0.55 8.29 8.32 2pyhA1 TYR 215 HA -0.24 0.26 0.82 -0.75 4.56 4.64 2pyhA1 TYR 215 HB2 -0.61 0.10 0.07 -0.04 3.06 2.58 2pyhA1 TYR 215 HB3 -1.36 -0.07 -0.18 -0.04 2.98 1.33 2pyhA1 TYR 215 HD2 -0.12 0.03 -0.32 -0.04 7.15 6.70 2pyhA1 TYR 215 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 2pyhA1 GLY 216 H 0.10 0.48 0.04 -0.55 8.43 8.50 2pyhA1 GLY 216 HA2 0.13 0.26 0.48 -0.51 4.01 4.37 2pyhA1 GLY 216 HA3 0.21 -0.03 0.54 -0.51 4.01 4.21 2pyhA1 ASN 217 H 0.06 0.00 -0.11 -0.55 8.53 7.93 2pyhA1 ASN 217 HA 0.04 0.26 0.72 -0.75 4.76 5.02 2pyhA1 ASN 217 HB2 0.09 -0.07 -0.21 -0.04 2.88 2.65 2pyhA1 ASN 217 HB3 0.07 0.34 -0.07 -0.04 2.79 3.09 2pyhA1 ASN 217 HD21 0.04 0.20 0.06 -0.04 7.03 7.29 2pyhA1 ASN 217 HD22 0.09 -0.04 -0.18 -0.04 7.74 7.57 2pyhA1 GLY 218 H 0.02 0.63 0.00 -0.55 8.43 8.53 2pyhA1 GLY 218 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 2pyhA1 GLY 218 HA3 -0.01 0.42 0.19 -0.51 4.01 4.11 2pyhA1 SER 219 H 0.04 0.33 -0.59 -0.55 8.46 7.69 2pyhA1 SER 219 HA 0.07 0.22 0.74 -0.75 4.49 4.76 2pyhA1 SER 219 HB2 -0.01 -0.05 -0.18 -0.04 3.95 3.66 2pyhA1 SER 219 HB3 0.23 -0.12 0.07 -0.04 3.93 4.07 2pyhA1 SER 220 H 0.43 0.07 -0.05 -0.55 8.46 8.37 2pyhA1 SER 220 HA 0.11 0.31 0.46 -0.75 4.49 4.61 2pyhA1 SER 220 HB2 -0.00 -0.04 -0.21 -0.04 3.95 3.67 2pyhA1 SER 220 HB3 0.03 0.10 -0.24 -0.04 3.93 3.78 2pyhA1 GLY 221 H 0.09 0.54 0.19 -0.55 8.43 8.70 2pyhA1 GLY 221 HA2 0.17 -0.01 0.50 -0.51 4.01 4.16 2pyhA1 GLY 221 HA3 0.19 0.15 0.44 -0.51 4.01 4.28 2pyhA1 LEU 222 H 0.02 0.55 0.19 -0.55 8.37 8.58 2pyhA1 LEU 222 HA 0.19 0.17 0.93 -0.75 4.35 4.88 2pyhA1 LEU 222 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.55 2pyhA1 LEU 222 HB3 -0.45 0.06 0.09 -0.04 1.64 1.29 2pyhA1 LEU 222 HG -0.20 -0.06 -0.38 -0.04 1.64 0.96 2pyhA1 LEU 222 HD13 0.04 -0.00 -0.16 -0.04 0.93 0.77 2pyhA1 LEU 222 HD23 -0.48 0.01 -0.12 -0.04 0.89 0.26 2pyhA1 VAL 223 H -0.00 0.71 0.29 -0.55 8.24 8.69 2pyhA1 VAL 223 HA -0.11 0.23 1.08 -0.75 4.13 4.57 2pyhA1 VAL 223 HB -0.36 -0.10 -0.21 -0.04 2.12 1.42 2pyhA1 VAL 223 HG13 -0.45 0.03 0.00 -0.04 0.97 0.52 2pyhA1 VAL 223 HG23 -0.16 -0.01 -0.14 -0.04 0.95 0.60 2pyhA1 VAL 224 H -0.09 0.76 0.36 -0.55 8.24 8.72 2pyhA1 VAL 224 HA -0.06 0.27 1.05 -0.75 4.13 4.63 2pyhA1 VAL 224 HB -0.07 -0.08 0.14 -0.04 2.12 2.06 2pyhA1 VAL 224 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.75 2pyhA1 VAL 224 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2pyhA1 GLN 225 H -0.09 0.78 0.33 -0.55 8.47 8.94 2pyhA1 GLN 225 HA -0.18 0.56 0.93 -0.75 4.36 4.92 2pyhA1 GLN 225 HB2 -0.20 -0.05 0.08 -0.04 2.15 1.95 2pyhA1 GLN 225 HB3 -0.15 -0.07 -0.24 -0.04 2.02 1.52 2pyhA1 GLN 225 HG2 -0.07 0.06 -0.15 -0.04 2.40 2.19 2pyhA1 GLN 225 HG3 -0.08 -0.06 -0.23 -0.04 2.39 1.98 2pyhA1 GLN 225 HE21 0.12 -0.01 -0.11 -0.04 6.97 6.93 2pyhA1 GLN 225 HE22 -0.01 0.01 -0.16 -0.04 7.69 7.48 2pyhA1 ARG 226 H -0.25 0.37 0.32 -0.55 8.46 8.34 2pyhA1 ARG 226 HA -0.15 0.04 0.58 -0.75 4.34 4.06 2pyhA1 ARG 226 HB2 -0.29 0.19 0.32 -0.04 1.90 2.08 2pyhA1 ARG 226 HB3 -0.25 -0.10 0.19 -0.04 1.80 1.60 2pyhA1 ARG 226 HG2 -0.09 0.02 -0.12 -0.04 1.67 1.44 2pyhA1 ARG 226 HG3 -0.10 0.02 -0.03 -0.04 1.67 1.51 2pyhA1 ARG 226 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 2pyhA1 ARG 226 HD3 -0.19 -0.10 0.02 -0.04 3.22 2.91 2pyhA1 GLY 227 H -0.13 0.02 -0.09 -0.55 8.43 7.69 2pyhA1 GLY 227 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 2pyhA1 GLY 227 HA3 -0.04 0.16 0.95 -0.51 4.01 4.57 2pyhA1 LEU 228 H 0.01 0.10 0.13 -0.55 8.37 8.07 2pyhA1 LEU 228 HA 0.01 0.05 0.37 -0.75 4.35 4.03 2pyhA1 LEU 228 HB2 0.03 -0.01 0.08 -0.04 1.64 1.71 2pyhA1 LEU 228 HB3 0.03 0.04 0.06 -0.04 1.64 1.73 2pyhA1 LEU 228 HG 0.04 -0.07 0.09 -0.04 1.64 1.66 2pyhA1 LEU 228 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 2pyhA1 LEU 228 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2pyhA1 GLU 229 H 0.01 -0.01 -0.22 -0.55 8.60 7.83 2pyhA1 GLU 229 HA 0.03 0.17 0.73 -0.75 4.29 4.46 2pyhA1 GLU 229 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2pyhA1 GLU 229 HB3 0.02 0.05 -0.09 -0.04 1.99 1.93 2pyhA1 GLU 229 HG2 0.03 0.05 -0.00 -0.04 2.34 2.37 2pyhA1 GLU 229 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.19 2pyhA1 ASP 230 H 0.03 0.16 0.05 -0.55 8.40 8.09 2pyhA1 ASP 230 HA 0.04 0.12 0.47 -0.75 4.63 4.50 2pyhA1 ASP 230 HB2 0.04 -0.05 -0.05 -0.04 2.71 2.61 2pyhA1 ASP 230 HB3 0.03 0.01 0.14 -0.04 2.70 2.83 2pyhA1 LEU 231 H -0.01 0.47 -0.46 -0.55 8.37 7.82 2pyhA1 LEU 231 HA -0.00 0.13 0.61 -0.75 4.35 4.33 2pyhA1 LEU 231 HB2 -0.04 0.11 0.04 -0.04 1.64 1.70 2pyhA1 LEU 231 HB3 -0.06 -0.08 0.14 -0.04 1.64 1.60 2pyhA1 LEU 231 HG 0.02 -0.11 -0.24 -0.04 1.64 1.26 2pyhA1 LEU 231 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2pyhA1 LEU 231 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2pyhA1 ALA 232 H -0.07 0.06 0.10 -0.55 8.40 7.95 2pyhA1 ALA 232 HA -0.04 0.05 0.45 -0.75 4.34 4.04 2pyhA1 ALA 232 HB3 -0.13 0.02 0.07 -0.04 1.41 1.32 2pyhA1 LEU 233 H -0.05 0.06 0.13 -0.55 8.37 7.96 2pyhA1 LEU 233 HA -0.11 0.14 0.59 -0.75 4.35 4.22 2pyhA1 LEU 233 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.46 2pyhA1 LEU 233 HB3 -0.09 0.12 0.01 -0.04 1.64 1.64 2pyhA1 LEU 233 HG 0.03 -0.05 0.03 -0.04 1.64 1.61 2pyhA1 LEU 233 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 2pyhA1 LEU 233 HD23 -0.02 0.04 -0.05 -0.04 0.89 0.82 2pyhA1 PRO 234 HA -0.14 0.20 0.20 -0.51 4.44 4.19 2pyhA1 PRO 234 HB2 -0.08 -0.09 -0.09 -0.04 2.28 1.97 2pyhA1 PRO 234 HB3 -0.10 0.05 -0.06 -0.04 2.02 1.87 2pyhA1 PRO 234 HG2 -0.12 0.20 -0.11 -0.04 2.03 1.96 2pyhA1 PRO 234 HG3 -0.15 -0.19 -0.11 -0.04 2.03 1.54 2pyhA1 PRO 234 HD2 -0.13 0.14 0.10 -0.04 3.68 3.75 2pyhA1 PRO 234 HD3 -0.14 0.15 0.29 -0.04 3.65 3.91 2pyhA1 SER 235 H -0.00 0.50 0.30 -0.55 8.46 8.72 2pyhA1 SER 235 HA -0.01 0.19 0.66 -0.75 4.49 4.57 2pyhA1 SER 235 HB2 0.00 -0.10 0.07 -0.04 3.95 3.88 2pyhA1 SER 235 HB3 -0.02 0.04 -0.30 -0.04 3.93 3.61 2pyhA1 ASN 236 H 0.00 0.32 0.40 -0.55 8.53 8.71 2pyhA1 ASN 236 HA -0.00 0.10 0.54 -0.75 4.76 4.65 2pyhA1 ASN 236 HB2 0.02 -0.01 0.04 -0.04 2.88 2.88 2pyhA1 ASN 236 HB3 0.02 -0.07 0.33 -0.04 2.79 3.02 2pyhA1 ASN 236 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2pyhA1 ASN 236 HD22 -0.01 0.02 0.10 -0.04 7.74 7.82 2pyhA1 ILE 237 H -0.01 0.45 0.29 -0.55 8.25 8.44 2pyhA1 ILE 237 HA 0.01 0.21 1.01 -0.75 4.18 4.65 2pyhA1 ILE 237 HB -0.01 -0.10 -0.04 -0.04 1.89 1.70 2pyhA1 ILE 237 HG12 0.11 -0.01 -0.27 -0.04 1.49 1.28 2pyhA1 ILE 237 HG13 0.03 -0.03 -0.73 -0.04 1.21 0.44 2pyhA1 ILE 237 HG23 0.04 0.01 -0.19 -0.04 0.93 0.74 2pyhA1 ILE 237 HD13 0.02 0.02 -0.25 -0.04 0.88 0.62 2pyhA1 LEU 238 H -0.10 0.66 0.39 -0.55 8.37 8.76 2pyhA1 LEU 238 HA -0.06 0.21 1.19 -0.75 4.35 4.93 2pyhA1 LEU 238 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 2pyhA1 LEU 238 HB3 -0.10 -0.04 0.17 -0.04 1.64 1.63 2pyhA1 LEU 238 HG -0.08 -0.03 -0.36 -0.04 1.64 1.13 2pyhA1 LEU 238 HD13 -0.04 0.04 -0.03 -0.04 0.93 0.86 2pyhA1 LEU 238 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2pyhA1 ILE 239 H -0.07 0.90 0.35 -0.55 8.25 8.88 2pyhA1 ILE 239 HA -0.12 0.20 1.02 -0.75 4.18 4.52 2pyhA1 ILE 239 HB -0.09 -0.10 0.31 -0.04 1.89 1.97 2pyhA1 ILE 239 HG12 -0.12 0.02 -0.19 -0.04 1.49 1.16 2pyhA1 ILE 239 HG13 -0.09 -0.01 -0.24 -0.04 1.21 0.82 2pyhA1 ILE 239 HG23 -0.14 0.01 -0.06 -0.04 0.93 0.70 2pyhA1 ILE 239 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 2pyhA1 ASP 240 H -0.08 0.65 0.28 -0.55 8.40 8.70 2pyhA1 ASP 240 HA -0.02 0.26 1.13 -0.75 4.63 5.25 2pyhA1 ASP 240 HB2 -0.05 -0.05 -0.03 -0.04 2.71 2.55 2pyhA1 ASP 240 HB3 -0.05 -0.06 0.17 -0.04 2.70 2.71 2pyhA1 GLY 241 H 0.01 0.67 0.28 -0.55 8.43 8.84 2pyhA1 GLY 241 HA2 0.02 0.48 0.46 -0.51 4.01 4.45 2pyhA1 GLY 241 HA3 -0.01 -0.06 0.56 -0.51 4.01 3.99 2pyhA1 GLY 242 H -0.02 0.12 0.27 -0.55 8.43 8.25 2pyhA1 GLY 242 HA2 -0.10 -0.00 0.26 -0.51 4.01 3.65 2pyhA1 GLY 242 HA3 -0.18 0.28 0.82 -0.51 4.01 4.42 2pyhA1 ALA 243 H -0.47 0.51 0.36 -0.55 8.40 8.25 2pyhA1 ALA 243 HA -0.07 0.18 0.80 -0.75 4.34 4.50 2pyhA1 ALA 243 HB3 0.15 -0.00 0.03 -0.04 1.41 1.55 2pyhA1 TYR 244 H 0.10 0.50 0.25 -0.55 8.29 8.59 2pyhA1 TYR 244 HA -0.06 0.29 1.10 -0.75 4.56 5.13 2pyhA1 TYR 244 HB2 -0.01 -0.09 0.22 -0.04 3.06 3.14 2pyhA1 TYR 244 HB3 -0.01 0.01 0.23 -0.04 2.98 3.18 2pyhA1 TYR 244 HD2 -0.03 -0.02 -0.13 -0.04 7.15 6.93 2pyhA1 TYR 244 HE2 -0.25 0.01 -0.24 -0.04 6.85 6.33 2pyhA1 TYR 245 H -0.41 0.50 0.33 -0.55 8.29 8.16 2pyhA1 TYR 245 HA -0.12 0.23 1.02 -0.75 4.56 4.93 2pyhA1 TYR 245 HB2 -0.75 0.04 0.03 -0.04 3.06 2.34 2pyhA1 TYR 245 HB3 -0.74 -0.10 -0.12 -0.04 2.98 1.98 2pyhA1 TYR 245 HD2 -0.13 -0.01 -0.30 -0.04 7.15 6.67 2pyhA1 TYR 245 HE2 -0.18 0.01 -0.10 -0.04 6.85 6.53 2pyhA1 ASP 246 H 0.08 0.44 0.14 -0.55 8.40 8.52 2pyhA1 ASP 246 HA 0.10 0.58 0.36 -0.75 4.63 4.92 2pyhA1 ASP 246 HB2 0.21 -0.02 -0.04 -0.04 2.71 2.82 2pyhA1 ASP 246 HB3 0.13 0.02 0.24 -0.04 2.70 3.05 2pyhA1 ASN 247 H 0.06 0.04 -0.28 -0.55 8.53 7.79 2pyhA1 ASN 247 HA 0.07 0.03 0.78 -0.75 4.76 4.88 2pyhA1 ASN 247 HB2 0.07 0.00 -0.22 -0.04 2.88 2.69 2pyhA1 ASN 247 HB3 0.08 0.20 -0.10 -0.04 2.79 2.93 2pyhA1 ASN 247 HD21 0.05 0.24 0.03 -0.04 7.03 7.31 2pyhA1 ASN 247 HD22 0.07 -0.02 -0.18 -0.04 7.74 7.57 2pyhA1 ALA 248 H 0.06 0.59 0.09 -0.55 8.40 8.60 2pyhA1 ALA 248 HA 0.05 0.04 0.43 -0.75 4.34 4.10 2pyhA1 ALA 248 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2pyhA1 ARG 249 H 0.07 0.51 -0.32 -0.55 8.46 8.17 2pyhA1 ARG 249 HA 0.05 0.16 0.58 -0.75 4.34 4.38 2pyhA1 ARG 249 HB2 0.10 -0.04 -0.40 -0.04 1.90 1.51 2pyhA1 ARG 249 HB3 0.07 -0.09 0.01 -0.04 1.80 1.76 2pyhA1 ARG 249 HG2 0.07 0.12 -0.10 -0.04 1.67 1.73 2pyhA1 ARG 249 HG3 0.09 -0.05 -0.08 -0.04 1.67 1.59 2pyhA1 ARG 249 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.13 2pyhA1 ARG 249 HD3 0.05 0.01 -0.11 -0.04 3.22 3.13 2pyhA1 GLU 250 H 0.06 0.02 -0.09 -0.55 8.60 8.05 2pyhA1 GLU 250 HA 0.04 0.38 0.42 -0.75 4.29 4.37 2pyhA1 GLU 250 HB2 0.02 -0.12 -0.24 -0.04 2.09 1.72 2pyhA1 GLU 250 HB3 0.01 0.08 -0.19 -0.04 1.99 1.86 2pyhA1 GLU 250 HG2 0.02 0.00 -0.16 -0.04 2.34 2.16 2pyhA1 GLU 250 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.14 2pyhA1 GLY 251 H 0.03 0.48 0.25 -0.55 8.43 8.64 2pyhA1 GLY 251 HA2 0.08 -0.01 0.64 -0.51 4.01 4.22 2pyhA1 GLY 251 HA3 0.06 0.15 0.47 -0.51 4.01 4.18 2pyhA1 VAL 252 H -0.02 0.54 0.27 -0.55 8.24 8.48 2pyhA1 VAL 252 HA -0.14 0.37 0.99 -0.75 4.13 4.59 2pyhA1 VAL 252 HB -0.10 -0.08 0.09 -0.04 2.12 1.99 2pyhA1 VAL 252 HG13 -0.18 -0.00 -0.21 -0.04 0.97 0.54 2pyhA1 VAL 252 HG23 -0.36 0.01 -0.20 -0.04 0.95 0.35 2pyhA1 LEU 253 H -0.08 0.59 0.33 -0.55 8.37 8.66 2pyhA1 LEU 253 HA -0.02 0.26 1.02 -0.75 4.35 4.86 2pyhA1 LEU 253 HB2 -0.01 -0.06 -0.08 -0.04 1.64 1.46 2pyhA1 LEU 253 HB3 -0.07 -0.05 0.10 -0.04 1.64 1.58 2pyhA1 LEU 253 HG -0.03 0.00 -0.33 -0.04 1.64 1.24 2pyhA1 LEU 253 HD13 0.10 0.03 -0.09 -0.04 0.93 0.94 2pyhA1 LEU 253 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2pyhA1 LEU 254 H -0.01 0.62 0.24 -0.55 8.37 8.67 2pyhA1 LEU 254 HA -0.08 0.29 0.93 -0.75 4.35 4.74 2pyhA1 LEU 254 HB2 -0.02 -0.11 0.15 -0.04 1.64 1.61 2pyhA1 LEU 254 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.52 2pyhA1 LEU 254 HG -0.05 -0.02 -0.38 -0.04 1.64 1.14 2pyhA1 LEU 254 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2pyhA1 LEU 254 HD23 -0.08 0.06 -0.21 -0.04 0.89 0.63 2pyhA1 LYS 255 H -0.13 0.73 0.19 -0.55 8.42 8.65 2pyhA1 LYS 255 HA -0.21 0.36 1.04 -0.75 4.32 4.75 2pyhA1 LYS 255 HB2 -0.15 -0.08 -0.08 -0.04 1.87 1.52 2pyhA1 LYS 255 HB3 -0.27 -0.06 0.11 -0.04 1.79 1.53 2pyhA1 LYS 255 HG2 -0.83 -0.03 -0.12 -0.04 1.46 0.44 2pyhA1 LYS 255 HG3 -0.96 0.12 0.06 -0.04 1.46 0.64 2pyhA1 LYS 255 HD2 -0.87 0.02 -0.05 -0.04 1.69 0.74 2pyhA1 LYS 255 HD3 -0.21 -0.03 -0.06 -0.04 1.68 1.33 2pyhA1 LYS 255 HE2 -0.15 -0.04 -0.07 -0.04 2.99 2.68 2pyhA1 LYS 255 HE3 -0.35 -0.02 -0.06 -0.04 2.99 2.51 2pyhA1 MET 256 H -0.39 0.57 0.25 -0.55 8.47 8.35 2pyhA1 MET 256 HA -0.50 0.28 0.56 -0.75 4.52 4.11 2pyhA1 MET 256 HB2 -0.57 -0.12 0.04 -0.04 2.15 1.45 2pyhA1 MET 256 HB3 -0.74 0.03 0.21 -0.04 2.03 1.48 2pyhA1 MET 256 HG2 -1.62 0.02 0.11 -0.04 2.63 1.10 2pyhA1 MET 256 HG3 -1.21 -0.02 0.04 -0.04 2.56 1.32 2pyhA1 MET 256 HE3 -0.83 -0.02 -0.05 -0.04 2.10 1.16 2pyhA1 THR 257 H -0.14 0.27 0.16 -0.55 8.28 8.02 2pyhA1 THR 257 HA -0.10 0.15 0.50 -0.75 4.39 4.18 2pyhA1 THR 257 HB -0.13 0.14 -0.44 -0.04 4.32 3.85 2pyhA1 THR 257 HG23 -0.08 -0.06 -0.42 -0.04 1.22 0.62 2pyhA1 SER 258 H -0.04 0.60 0.21 -0.55 8.46 8.68 2pyhA1 SER 258 HA -0.01 0.08 0.56 -0.75 4.49 4.36 2pyhA1 SER 258 HB2 0.00 0.06 0.16 -0.04 3.95 4.12 2pyhA1 SER 258 HB3 0.00 0.01 -0.15 -0.04 3.93 3.75 2pyhA1 ASP 259 H -0.01 0.57 0.29 -0.55 8.40 8.70 2pyhA1 ASP 259 HA -0.01 0.25 0.53 -0.75 4.63 4.65 2pyhA1 ASP 259 HB2 -0.00 0.01 -0.24 -0.04 2.71 2.44 2pyhA1 ASP 259 HB3 -0.00 -0.49 0.53 -0.04 2.70 2.70 2pyhA1 ILE 260 H -0.02 0.22 0.10 -0.55 8.25 8.01 2pyhA1 ILE 260 HA -0.02 0.20 1.01 -0.75 4.18 4.62 2pyhA1 ILE 260 HB -0.03 -0.11 -0.07 -0.04 1.89 1.64 2pyhA1 ILE 260 HG12 -0.03 -0.09 -0.55 -0.04 1.49 0.78 2pyhA1 ILE 260 HG13 -0.04 -0.03 -0.23 -0.04 1.21 0.86 2pyhA1 ILE 260 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2pyhA1 ILE 260 HD13 -0.03 0.04 -0.21 -0.04 0.88 0.64 2pyhA1 THR 261 H -0.04 0.63 0.30 -0.55 8.28 8.62 2pyhA1 THR 261 HA -0.02 0.17 1.12 -0.75 4.39 4.90 2pyhA1 THR 261 HB -0.03 0.00 0.19 -0.04 4.32 4.45 2pyhA1 THR 261 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.99 2pyhA1 LEU 262 H -0.03 0.61 0.30 -0.55 8.37 8.70 2pyhA1 LEU 262 HA -0.05 0.25 1.03 -0.75 4.35 4.83 2pyhA1 LEU 262 HB2 -0.06 -0.05 -0.02 -0.04 1.64 1.46 2pyhA1 LEU 262 HB3 -0.03 -0.05 0.17 -0.04 1.64 1.69 2pyhA1 LEU 262 HG -0.01 -0.01 -0.24 -0.04 1.64 1.33 2pyhA1 LEU 262 HD13 -0.11 0.04 -0.03 -0.04 0.93 0.80 2pyhA1 LEU 262 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 2pyhA1 GLN 263 H -0.01 0.73 0.38 -0.55 8.47 9.02 2pyhA1 GLN 263 HA 0.01 0.28 0.80 -0.75 4.36 4.69 2pyhA1 GLN 263 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 2pyhA1 GLN 263 HB3 -0.00 -0.03 -0.07 -0.04 2.02 1.87 2pyhA1 GLN 263 HG2 -0.02 -0.03 -0.24 -0.04 2.40 2.07 2pyhA1 GLN 263 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 2pyhA1 GLN 263 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 2pyhA1 GLN 263 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.52 2pyhA1 ASN 264 H 0.02 0.46 0.09 -0.55 8.53 8.55 2pyhA1 ASN 264 HA 0.03 0.31 0.49 -0.75 4.76 4.84 2pyhA1 ASN 264 HB2 0.01 -0.05 0.27 -0.04 2.88 3.07 2pyhA1 ASN 264 HB3 0.01 -0.00 0.28 -0.04 2.79 3.04 2pyhA1 ASN 264 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 2pyhA1 ASN 264 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 2pyhA1 ALA 265 H 0.06 0.03 -0.16 -0.55 8.40 7.78 2pyhA1 ALA 265 HA 0.07 0.34 0.92 -0.75 4.34 4.92 2pyhA1 ALA 265 HB3 0.20 0.01 -0.24 -0.04 1.41 1.33 2pyhA1 ASP 266 H 0.08 0.61 0.33 -0.55 8.40 8.88 2pyhA1 ASP 266 HA 0.15 0.18 0.95 -0.75 4.63 5.16 2pyhA1 ASP 266 HB2 0.10 0.03 0.11 -0.04 2.71 2.91 2pyhA1 ASP 266 HB3 0.13 -0.06 0.24 -0.04 2.70 2.97 2pyhA1 ILE 267 H 0.10 1.01 0.41 -0.55 8.25 9.22 2pyhA1 ILE 267 HA 0.09 0.29 1.11 -0.75 4.18 4.91 2pyhA1 ILE 267 HB 0.05 -0.08 0.21 -0.04 1.89 2.03 2pyhA1 ILE 267 HG12 0.24 0.03 -0.19 -0.04 1.49 1.53 2pyhA1 ILE 267 HG13 0.15 -0.07 -0.63 -0.04 1.21 0.62 2pyhA1 ILE 267 HG23 0.06 0.04 0.08 -0.04 0.93 1.07 2pyhA1 ILE 267 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.68 2pyhA1 HIS 268 H -0.16 0.29 0.28 -0.55 8.41 8.27 2pyhA1 HIS 268 HA -0.18 0.23 0.73 -0.75 4.63 4.66 2pyhA1 HIS 268 HB2 -0.24 0.04 0.20 -0.04 3.26 3.22 2pyhA1 HIS 268 HB3 -1.25 -0.01 -0.10 -0.04 3.20 1.80 2pyhA1 HIS 268 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.79 2pyhA1 HIS 268 HE1 -0.35 0.01 -0.10 -0.04 7.75 7.27 2pyhA1 GLY 269 H 0.12 0.59 0.27 -0.55 8.43 8.87 2pyhA1 GLY 269 HA2 0.11 0.20 0.48 -0.51 4.01 4.29 2pyhA1 GLY 269 HA3 0.16 -0.05 0.42 -0.51 4.01 4.03 2pyhA1 ASN 270 H 0.05 0.01 -0.38 -0.55 8.53 7.66 2pyhA1 ASN 270 HA 0.06 0.13 0.62 -0.75 4.76 4.82 2pyhA1 ASN 270 HB2 0.04 -0.06 -0.15 -0.04 2.88 2.67 2pyhA1 ASN 270 HB3 0.05 0.26 -0.19 -0.04 2.79 2.87 2pyhA1 ASN 270 HD21 0.05 0.35 0.20 -0.04 7.03 7.58 2pyhA1 ASN 270 HD22 0.03 -0.09 -0.05 -0.04 7.74 7.59 2pyhA1 GLY 271 H 0.05 0.62 0.09 -0.55 8.43 8.65 2pyhA1 GLY 271 HA2 0.04 -0.15 0.45 -0.51 4.01 3.85 2pyhA1 GLY 271 HA3 0.04 0.50 0.49 -0.51 4.01 4.53 2pyhA1 SER 272 H 0.04 0.58 -0.18 -0.55 8.46 8.36 2pyhA1 SER 272 HA 0.03 0.15 0.66 -0.75 4.49 4.58 2pyhA1 SER 272 HB2 0.04 -0.05 -0.33 -0.04 3.95 3.56 2pyhA1 SER 272 HB3 0.03 -0.23 0.05 -0.04 3.93 3.73 2pyhA1 SER 273 H 0.02 0.02 -0.06 -0.55 8.46 7.90 2pyhA1 SER 273 HA 0.03 0.24 0.37 -0.75 4.49 4.38 2pyhA1 SER 273 HB2 0.02 -0.14 -0.21 -0.04 3.95 3.57 2pyhA1 SER 273 HB3 0.03 0.10 -0.25 -0.04 3.93 3.76 2pyhA1 GLY 274 H 0.03 0.41 0.33 -0.55 8.43 8.66 2pyhA1 GLY 274 HA2 0.03 -0.02 0.51 -0.51 4.01 4.02 2pyhA1 GLY 274 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 2pyhA1 VAL 275 H 0.02 0.57 0.25 -0.55 8.24 8.53 2pyhA1 VAL 275 HA -0.01 0.22 0.98 -0.75 4.13 4.56 2pyhA1 VAL 275 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2pyhA1 VAL 275 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 2pyhA1 VAL 275 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 2pyhA1 ARG 276 H -0.01 0.74 0.26 -0.55 8.46 8.89 2pyhA1 ARG 276 HA 0.00 0.22 1.09 -0.75 4.34 4.89 2pyhA1 ARG 276 HB2 0.00 -0.04 -0.15 -0.04 1.90 1.68 2pyhA1 ARG 276 HB3 0.01 -0.05 0.12 -0.04 1.80 1.83 2pyhA1 ARG 276 HG2 -0.02 0.02 -0.38 -0.04 1.67 1.25 2pyhA1 ARG 276 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.52 2pyhA1 ARG 276 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2pyhA1 ARG 276 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.03 2pyhA1 VAL 277 H 0.01 0.78 0.31 -0.55 8.24 8.79 2pyhA1 VAL 277 HA 0.02 0.13 0.90 -0.75 4.13 4.43 2pyhA1 VAL 277 HB 0.03 -0.07 0.24 -0.04 2.12 2.28 2pyhA1 VAL 277 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2pyhA1 VAL 277 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 2pyhA1 TYR 278 H 0.10 0.90 0.21 -0.55 8.29 8.95 2pyhA1 TYR 278 HA 0.02 0.21 0.86 -0.75 4.56 4.90 2pyhA1 TYR 278 HB2 -0.01 -0.04 -0.20 -0.04 3.06 2.77 2pyhA1 TYR 278 HB3 -0.09 -0.04 0.15 -0.04 2.98 2.95 2pyhA1 TYR 278 HD2 0.08 0.01 -0.27 -0.04 7.15 6.92 2pyhA1 TYR 278 HE2 0.17 0.12 -0.03 -0.04 6.85 7.07 2pyhA1 GLY 279 H 0.19 0.78 0.33 -0.55 8.43 9.19 2pyhA1 GLY 279 HA2 0.11 -0.00 0.25 -0.51 4.01 3.86 2pyhA1 GLY 279 HA3 0.08 -0.00 0.49 -0.51 4.01 4.07 2pyhA1 ALA 280 H 0.05 0.12 0.03 -0.55 8.40 8.05 2pyhA1 ALA 280 HA -0.02 0.32 0.92 -0.75 4.34 4.81 2pyhA1 ALA 280 HB3 -0.02 0.00 -0.23 -0.04 1.41 1.12 2pyhA1 GLN 281 H 0.01 0.52 0.40 -0.55 8.47 8.85 2pyhA1 GLN 281 HA 0.03 0.24 1.19 -0.75 4.36 5.06 2pyhA1 GLN 281 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 2pyhA1 GLN 281 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2pyhA1 GLN 281 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 2pyhA1 GLN 281 HG3 0.06 -0.02 -0.15 -0.04 2.39 2.24 2pyhA1 GLN 281 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 2pyhA1 GLN 281 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2pyhA1 ASP 282 H 0.02 0.63 0.36 -0.55 8.40 8.85 2pyhA1 ASP 282 HA 0.01 0.37 0.56 -0.75 4.63 4.82 2pyhA1 ASP 282 HB2 -0.00 -0.09 0.18 -0.04 2.71 2.76 2pyhA1 ASP 282 HB3 -0.00 0.03 0.25 -0.04 2.70 2.93 2pyhA1 VAL 283 H 0.01 0.14 -0.07 -0.55 8.24 7.77 2pyhA1 VAL 283 HA -0.01 0.20 0.94 -0.75 4.13 4.51 2pyhA1 VAL 283 HB 0.01 -0.06 -0.06 -0.04 2.12 1.96 2pyhA1 VAL 283 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 2pyhA1 VAL 283 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.60 2pyhA1 GLN 284 H -0.01 0.65 0.36 -0.55 8.47 8.92 2pyhA1 GLN 284 HA 0.00 0.23 1.13 -0.75 4.36 4.97 2pyhA1 GLN 284 HB2 -0.01 -0.01 0.25 -0.04 2.15 2.34 2pyhA1 GLN 284 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 2pyhA1 GLN 284 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.34 2pyhA1 GLN 284 HG3 -0.00 0.01 -0.30 -0.04 2.39 2.05 2pyhA1 GLN 284 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2pyhA1 GLN 284 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2pyhA1 ILE 285 H 0.01 0.66 0.25 -0.55 8.25 8.62 2pyhA1 ILE 285 HA -0.00 0.20 0.88 -0.75 4.18 4.50 2pyhA1 ILE 285 HB 0.01 -0.08 0.25 -0.04 1.89 2.02 2pyhA1 ILE 285 HG12 0.01 -0.00 -0.18 -0.04 1.49 1.27 2pyhA1 ILE 285 HG13 0.01 -0.04 -0.12 -0.04 1.21 1.02 2pyhA1 ILE 285 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2pyhA1 ILE 285 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.64 2pyhA1 LEU 286 H 0.00 0.71 0.28 -0.55 8.37 8.81 2pyhA1 LEU 286 HA 0.01 0.33 1.22 -0.75 4.35 5.15 2pyhA1 LEU 286 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 2pyhA1 LEU 286 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 2pyhA1 LEU 286 HG -0.00 0.02 -0.29 -0.04 1.64 1.33 2pyhA1 LEU 286 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 2pyhA1 LEU 286 HD23 0.01 0.02 -0.29 -0.04 0.89 0.58 2pyhA1 ASP 287 H 0.01 0.60 0.22 -0.55 8.40 8.68 2pyhA1 ASP 287 HA 0.02 0.59 0.45 -0.75 4.63 4.94 2pyhA1 ASP 287 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2pyhA1 ASP 287 HB3 0.01 0.01 0.27 -0.04 2.70 2.95 2pyhA1 ASN 288 H 0.03 0.05 -0.20 -0.55 8.53 7.86 2pyhA1 ASN 288 HA 0.05 0.12 0.94 -0.75 4.76 5.12 2pyhA1 ASN 288 HB2 0.04 -0.06 -0.13 -0.04 2.88 2.68 2pyhA1 ASN 288 HB3 0.06 0.12 -0.06 -0.04 2.79 2.87 2pyhA1 ASN 288 HD21 0.01 0.46 -0.20 -0.04 7.03 7.26 2pyhA1 ASN 288 HD22 0.02 -0.11 -0.28 -0.04 7.74 7.33 2pyhA1 GLN 289 H 0.09 0.86 0.29 -0.55 8.47 9.16 2pyhA1 GLN 289 HA 0.11 0.17 0.86 -0.75 4.36 4.74 2pyhA1 GLN 289 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 2pyhA1 GLN 289 HB3 0.20 -0.13 0.29 -0.04 2.02 2.34 2pyhA1 GLN 289 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 2pyhA1 GLN 289 HG3 0.12 0.02 -0.01 -0.04 2.39 2.49 2pyhA1 GLN 289 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2pyhA1 GLN 289 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2pyhA1 ILE 290 H 0.11 0.49 0.13 -0.55 8.25 8.44 2pyhA1 ILE 290 HA 0.04 0.29 1.12 -0.75 4.18 4.88 2pyhA1 ILE 290 HB 0.06 -0.04 0.12 -0.04 1.89 1.98 2pyhA1 ILE 290 HG12 0.05 0.05 -0.25 -0.04 1.49 1.30 2pyhA1 ILE 290 HG13 0.06 -0.06 -0.43 -0.04 1.21 0.75 2pyhA1 ILE 290 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 2pyhA1 ILE 290 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.71 2pyhA1 HIS 291 H -0.21 0.74 0.42 -0.55 8.41 8.81 2pyhA1 HIS 291 HA 0.05 0.40 1.04 -0.75 4.63 5.36 2pyhA1 HIS 291 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 2pyhA1 HIS 291 HB3 0.02 0.05 -0.18 -0.04 3.20 3.05 2pyhA1 HIS 291 HD2 -0.05 0.02 -0.24 -0.04 6.97 6.66 2pyhA1 HIS 291 HE1 0.01 -0.03 -0.11 -0.04 7.75 7.58 2pyhA1 ASP 292 H 0.12 0.55 0.16 -0.55 8.40 8.68 2pyhA1 ASP 292 HA 0.07 0.04 0.17 -0.75 4.63 4.15 2pyhA1 ASP 292 HB2 0.23 -0.02 -0.28 -0.04 2.71 2.59 2pyhA1 ASP 292 HB3 0.11 -0.10 0.31 -0.04 2.70 2.98 2pyhA1 ASN 293 H 0.05 0.03 -0.08 -0.55 8.53 7.98 2pyhA1 ASN 293 HA 0.05 0.10 0.81 -0.75 4.76 4.96 2pyhA1 ASN 293 HB2 0.04 -0.08 0.02 -0.04 2.88 2.81 2pyhA1 ASN 293 HB3 0.04 0.22 0.06 -0.04 2.79 3.07 2pyhA1 ASN 293 HD21 -0.02 0.26 -0.13 -0.04 7.03 7.11 2pyhA1 ASN 293 HD22 0.02 -0.07 -0.08 -0.04 7.74 7.57 2pyhA1 ALA 294 H 0.04 0.61 -0.03 -0.55 8.40 8.48 2pyhA1 ALA 294 HA 0.03 0.16 0.33 -0.75 4.34 4.11 2pyhA1 ALA 294 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 2pyhA1 GLN 295 H 0.04 0.55 0.07 -0.55 8.47 8.59 2pyhA1 GLN 295 HA 0.03 0.02 0.45 -0.75 4.36 4.11 2pyhA1 GLN 295 HB2 0.05 0.05 -0.20 -0.04 2.15 2.00 2pyhA1 GLN 295 HB3 0.04 -0.05 -0.00 -0.04 2.02 1.97 2pyhA1 GLN 295 HG2 0.06 0.03 -0.27 -0.04 2.40 2.18 2pyhA1 GLN 295 HG3 0.06 0.04 -0.13 -0.04 2.39 2.33 2pyhA1 GLN 295 HE21 0.05 -0.15 -0.08 -0.04 6.97 6.75 2pyhA1 GLN 295 HE22 0.06 0.17 -0.37 -0.04 7.69 7.50 2pyhA1 ALA 296 H 0.03 0.43 -0.01 -0.55 8.40 8.30 2pyhA1 ALA 296 HA 0.03 0.21 0.92 -0.75 4.34 4.73 2pyhA1 ALA 296 HB3 0.03 -0.01 0.00 -0.04 1.41 1.40 2pyhA1 ALA 297 H 0.03 0.30 -0.12 -0.55 8.40 8.06 2pyhA1 ALA 297 HA 0.02 0.10 0.51 -0.75 4.34 4.21 2pyhA1 ALA 297 HB3 0.02 0.02 -0.18 -0.04 1.41 1.23 2pyhA1 ALA 298 H 0.02 0.14 0.06 -0.55 8.40 8.07 2pyhA1 ALA 298 HA 0.01 0.45 0.82 -0.75 4.34 4.87 2pyhA1 ALA 298 HB3 0.00 -0.01 0.16 -0.04 1.41 1.52 2pyhA1 VAL 299 H 0.03 0.47 0.08 -0.55 8.24 8.27 2pyhA1 VAL 299 HA 0.06 0.16 0.75 -0.75 4.13 4.35 2pyhA1 VAL 299 HB 0.04 -0.00 -0.02 -0.04 2.12 2.10 2pyhA1 VAL 299 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 2pyhA1 VAL 299 HG23 0.03 0.00 -0.30 -0.04 0.95 0.65 2pyhA1 PRO 300 HA 0.11 0.03 0.60 -0.51 4.44 4.68 2pyhA1 PRO 300 HB2 0.12 0.10 -0.26 -0.04 2.28 2.20 2pyhA1 PRO 300 HB3 0.29 -0.01 -0.07 -0.04 2.02 2.18 2pyhA1 PRO 300 HG2 0.06 -0.04 -0.34 -0.04 2.03 1.67 2pyhA1 PRO 300 HG3 0.07 0.07 -0.06 -0.04 2.03 2.06 2pyhA1 PRO 300 HD2 0.06 0.07 0.11 -0.04 3.68 3.87 2pyhA1 PRO 300 HD3 0.13 0.18 0.07 -0.04 3.65 3.99 2pyhA1 GLU 301 H 0.08 0.67 0.21 -0.55 8.60 9.02 2pyhA1 GLU 301 HA 0.05 -0.04 0.54 -0.75 4.29 4.07 2pyhA1 GLU 301 HB2 0.06 0.24 0.30 -0.04 2.09 2.65 2pyhA1 GLU 301 HB3 0.05 -0.06 0.01 -0.04 1.99 1.96 2pyhA1 GLU 301 HG2 0.06 0.04 0.02 -0.04 2.34 2.42 2pyhA1 GLU 301 HG3 0.06 0.04 -0.16 -0.04 2.34 2.24 2pyhA1 VAL 302 H 0.05 0.40 -0.01 -0.55 8.24 8.14 2pyhA1 VAL 302 HA 0.02 0.27 0.92 -0.75 4.13 4.59 2pyhA1 VAL 302 HB 0.03 0.03 0.29 -0.04 2.12 2.43 2pyhA1 VAL 302 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2pyhA1 VAL 302 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 2pyhA1 LEU 303 H 0.01 0.61 0.28 -0.55 8.37 8.73 2pyhA1 LEU 303 HA 0.01 0.24 1.05 -0.75 4.35 4.89 2pyhA1 LEU 303 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 2pyhA1 LEU 303 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 2pyhA1 LEU 303 HG -0.05 -0.03 -0.40 -0.04 1.64 1.11 2pyhA1 LEU 303 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 2pyhA1 LEU 303 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2pyhA1 LEU 304 H 0.00 0.76 0.38 -0.55 8.37 8.97 2pyhA1 LEU 304 HA 0.02 0.20 1.10 -0.75 4.35 4.91 2pyhA1 LEU 304 HB2 0.03 -0.03 0.14 -0.04 1.64 1.73 2pyhA1 LEU 304 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2pyhA1 LEU 304 HG 0.01 -0.02 -0.32 -0.04 1.64 1.28 2pyhA1 LEU 304 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2pyhA1 LEU 304 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 2pyhA1 GLN 305 H 0.05 0.72 0.46 -0.55 8.47 9.15 2pyhA1 GLN 305 HA 0.04 -0.01 0.74 -0.75 4.36 4.38 2pyhA1 GLN 305 HB2 -0.01 0.02 0.17 -0.04 2.15 2.29 2pyhA1 GLN 305 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 2pyhA1 GLN 305 HG2 -0.14 -0.02 -0.26 -0.04 2.40 1.94 2pyhA1 GLN 305 HG3 -0.10 -0.03 -0.10 -0.04 2.39 2.13 2pyhA1 GLN 305 HE21 -0.17 0.01 -0.02 -0.04 6.97 6.75 2pyhA1 GLN 305 HE22 -0.07 -0.06 0.02 -0.04 7.69 7.54 2pyhA1 SER 306 H 0.09 0.13 0.22 -0.55 8.46 8.36 2pyhA1 SER 306 HA 0.14 0.02 0.92 -0.75 4.49 4.81 2pyhA1 SER 306 HB2 0.11 0.06 0.09 -0.04 3.95 4.17 2pyhA1 SER 306 HB3 -0.17 0.29 0.08 -0.04 3.93 4.09 2pyhA1 PHE 307 H 0.08 0.57 0.27 -0.55 8.34 8.70 2pyhA1 PHE 307 HA 0.10 0.16 0.92 -0.75 4.62 5.05 2pyhA1 PHE 307 HB2 -0.39 0.01 -0.22 -0.04 3.15 2.51 2pyhA1 PHE 307 HB3 -0.16 -0.03 0.18 -0.04 3.06 3.01 2pyhA1 PHE 307 HD2 -1.01 -0.05 -0.13 -0.04 7.28 6.05 2pyhA1 PHE 307 HE2 -0.20 -0.03 -0.06 -0.04 7.38 7.04 2pyhA1 PHE 307 HZ -0.13 -0.00 -0.04 -0.04 7.32 7.11 2pyhA1 ASP 308 H -0.37 0.21 0.11 -0.55 8.40 7.81 2pyhA1 ASP 308 HA -0.25 0.06 0.73 -0.75 4.63 4.41 2pyhA1 ASP 308 HB2 0.13 0.05 0.06 -0.04 2.71 2.92 2pyhA1 ASP 308 HB3 -0.11 0.04 0.14 -0.04 2.70 2.73 2pyhA1 ASP 309 H 0.01 0.43 0.29 -0.55 8.40 8.58 2pyhA1 ASP 309 HA -0.06 0.19 0.75 -0.75 4.63 4.76 2pyhA1 ASP 309 HB2 0.45 0.05 -0.14 -0.04 2.71 3.03 2pyhA1 ASP 309 HB3 0.31 0.18 0.10 -0.04 2.70 3.25 2pyhA1 THR 310 H 0.05 0.08 -0.07 -0.55 8.28 7.80 2pyhA1 THR 310 HA 0.03 0.10 -0.05 -0.75 4.39 3.73 2pyhA1 THR 310 HB 0.03 0.11 0.01 -0.04 4.32 4.42 2pyhA1 THR 310 HG23 0.12 0.01 -0.15 -0.04 1.22 1.16 2pyhA1 ALA 311 H 0.01 -0.04 -0.61 -0.55 8.40 7.22 2pyhA1 ALA 311 HA 0.01 0.28 0.80 -0.75 4.34 4.68 2pyhA1 ALA 311 HB3 0.00 0.00 0.00 -0.04 1.41 1.38 2pyhA1 GLY 312 H 0.04 0.48 -0.37 -0.55 8.43 8.04 2pyhA1 GLY 312 HA2 0.04 0.26 0.86 -0.51 4.01 4.66 2pyhA1 GLY 312 HA3 0.07 -0.08 0.36 -0.51 4.01 3.86 2pyhA1 ALA 313 H 0.07 0.14 0.15 -0.55 8.40 8.22 2pyhA1 ALA 313 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2pyhA1 ALA 313 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 2pyhA1 SER 314 H 0.11 0.00 -0.09 -0.55 8.46 7.94 2pyhA1 SER 314 HA 0.05 0.22 0.55 -0.75 4.49 4.55 2pyhA1 SER 314 HB2 0.05 0.05 0.05 -0.04 3.95 4.05 2pyhA1 SER 314 HB3 0.15 0.04 0.05 -0.04 3.93 4.13 2pyhA1 GLY 315 H 0.06 0.22 -0.18 -0.55 8.43 7.97 2pyhA1 GLY 315 HA2 0.03 0.10 0.36 -0.51 4.01 3.98 2pyhA1 GLY 315 HA3 0.01 0.12 0.47 -0.51 4.01 4.10 2pyhA1 THR 316 H -0.01 -0.05 -0.60 -0.55 8.28 7.07 2pyhA1 THR 316 HA -0.06 0.24 0.71 -0.75 4.39 4.53 2pyhA1 THR 316 HB -0.55 -0.07 -0.12 -0.04 4.32 3.53 2pyhA1 THR 316 HG23 -0.32 0.00 -0.14 -0.04 1.22 0.72 2pyhA1 TYR 317 H 0.00 0.26 0.05 -0.55 8.29 8.05 2pyhA1 TYR 317 HA -0.01 -0.01 0.94 -0.75 4.56 4.73 2pyhA1 TYR 317 HB2 -0.03 0.01 0.03 -0.04 3.06 3.03 2pyhA1 TYR 317 HB3 -0.03 0.04 0.19 -0.04 2.98 3.13 2pyhA1 TYR 317 HD2 0.00 -0.08 -0.06 -0.04 7.15 6.98 2pyhA1 TYR 317 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 2pyhA1 TYR 318 H 0.04 0.37 0.13 -0.55 8.29 8.28 2pyhA1 TYR 318 HA -0.01 0.04 0.37 -0.75 4.56 4.21 2pyhA1 TYR 318 HB2 0.03 -0.06 0.31 -0.04 3.06 3.30 2pyhA1 TYR 318 HB3 -0.02 0.08 0.03 -0.04 2.98 3.03 2pyhA1 TYR 318 HD2 0.09 0.06 0.00 -0.04 7.15 7.27 2pyhA1 TYR 318 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 2pyhA1 THR 319 H 0.08 0.21 0.22 -0.55 8.28 8.24 2pyhA1 THR 319 HA 0.10 0.05 0.71 -0.75 4.39 4.48 2pyhA1 THR 319 HB 0.11 -0.03 0.02 -0.04 4.32 4.38 2pyhA1 THR 319 HG23 0.17 -0.01 -0.12 -0.04 1.22 1.21 2pyhA1 THR 320 H 0.10 0.05 0.07 -0.55 8.28 7.95 2pyhA1 THR 320 HA 0.08 0.38 0.68 -0.75 4.39 4.77 2pyhA1 THR 320 HB 0.09 -0.13 0.07 -0.04 4.32 4.31 2pyhA1 THR 320 HG23 0.06 0.05 -0.11 -0.04 1.22 1.18 2pyhA1 LEU 321 H 0.06 0.37 0.37 -0.55 8.37 8.62 2pyhA1 LEU 321 HA 0.12 0.44 0.97 -0.75 4.35 5.12 2pyhA1 LEU 321 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 2pyhA1 LEU 321 HB3 0.06 -0.02 0.04 -0.04 1.64 1.67 2pyhA1 LEU 321 HG 0.10 -0.05 -0.73 -0.04 1.64 0.91 2pyhA1 LEU 321 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2pyhA1 LEU 321 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 2pyhA1 ASN 322 H 0.16 0.26 0.27 -0.55 8.53 8.67 2pyhA1 ASN 322 HA 0.11 0.36 0.51 -0.75 4.76 4.98 2pyhA1 ASN 322 HB2 0.01 -0.07 0.20 -0.04 2.88 2.97 2pyhA1 ASN 322 HB3 0.01 0.02 0.26 -0.04 2.79 3.04 2pyhA1 ASN 322 HD21 -0.15 0.04 -0.03 -0.04 7.03 6.85 2pyhA1 ASN 322 HD22 -0.05 -0.02 -0.05 -0.04 7.74 7.58 2pyhA1 THR 323 H 0.08 0.19 -0.02 -0.55 8.28 7.97 2pyhA1 THR 323 HA 0.03 0.31 0.93 -0.75 4.39 4.91 2pyhA1 THR 323 HB 0.04 -0.10 0.06 -0.04 4.32 4.28 2pyhA1 THR 323 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.98 2pyhA1 ARG 324 H 0.02 0.65 0.32 -0.55 8.46 8.90 2pyhA1 ARG 324 HA 0.03 0.13 0.96 -0.75 4.34 4.70 2pyhA1 ARG 324 HB2 0.02 0.03 0.02 -0.04 1.90 1.92 2pyhA1 ARG 324 HB3 0.01 -0.04 0.21 -0.04 1.80 1.94 2pyhA1 ARG 324 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 2pyhA1 ARG 324 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 2pyhA1 ARG 324 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2pyhA1 ARG 324 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2pyhA1 ILE 325 H 0.02 0.67 0.23 -0.55 8.25 8.62 2pyhA1 ILE 325 HA 0.01 0.26 1.00 -0.75 4.18 4.70 2pyhA1 ILE 325 HB 0.02 -0.04 0.15 -0.04 1.89 1.97 2pyhA1 ILE 325 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 2pyhA1 ILE 325 HG13 0.02 -0.10 -0.57 -0.04 1.21 0.52 2pyhA1 ILE 325 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2pyhA1 ILE 325 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 2pyhA1 GLU 326 H 0.01 0.54 0.23 -0.55 8.60 8.84 2pyhA1 GLU 326 HA 0.01 0.31 1.20 -0.75 4.29 5.06 2pyhA1 GLU 326 HB2 0.01 -0.04 -0.15 -0.04 2.09 1.87 2pyhA1 GLU 326 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2pyhA1 GLU 326 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 2pyhA1 GLU 326 HG3 0.01 0.13 0.01 -0.04 2.34 2.44 2pyhA1 GLY 327 H 0.01 0.54 0.28 -0.55 8.43 8.72 2pyhA1 GLY 327 HA2 0.01 0.40 0.56 -0.51 4.01 4.48 2pyhA1 GLY 327 HA3 0.01 -0.04 0.51 -0.51 4.01 3.98 2pyhA1 ASN 328 H 0.02 0.06 -0.09 -0.55 8.53 7.97 2pyhA1 ASN 328 HA 0.03 0.24 0.94 -0.75 4.76 5.21 2pyhA1 ASN 328 HB2 0.03 -0.07 -0.10 -0.04 2.88 2.70 2pyhA1 ASN 328 HB3 0.04 0.09 -0.08 -0.04 2.79 2.80 2pyhA1 ASN 328 HD21 0.02 0.42 -0.08 -0.04 7.03 7.35 2pyhA1 ASN 328 HD22 0.02 -0.07 -0.33 -0.04 7.74 7.32 2pyhA1 THR 329 H 0.04 0.61 0.26 -0.55 8.28 8.65 2pyhA1 THR 329 HA 0.03 0.14 1.00 -0.75 4.39 4.80 2pyhA1 THR 329 HB 0.03 -0.03 0.25 -0.04 4.32 4.53 2pyhA1 THR 329 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 2pyhA1 ILE 330 H 0.04 0.40 0.07 -0.55 8.25 8.21 2pyhA1 ILE 330 HA 0.08 0.50 1.11 -0.75 4.18 5.11 2pyhA1 ILE 330 HB 0.04 -0.10 0.08 -0.04 1.89 1.87 2pyhA1 ILE 330 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 2pyhA1 ILE 330 HG13 0.04 -0.10 -0.34 -0.04 1.21 0.77 2pyhA1 ILE 330 HG23 0.06 0.01 -0.04 -0.04 0.93 0.92 2pyhA1 ILE 330 HD13 0.04 0.02 -0.14 -0.04 0.88 0.75 2pyhA1 SER 331 H 0.10 0.60 0.51 -0.55 8.46 9.13 2pyhA1 SER 331 HA 0.04 0.28 0.91 -0.75 4.49 4.97 2pyhA1 SER 331 HB2 0.03 0.02 -0.09 -0.04 3.95 3.87 2pyhA1 SER 331 HB3 0.10 -0.06 0.12 -0.04 3.93 4.05 2pyhA1 GLY 332 H 0.04 0.61 0.29 -0.55 8.43 8.83 2pyhA1 GLY 332 HA2 0.05 -0.07 0.80 -0.51 4.01 4.29 2pyhA1 GLY 332 HA3 0.04 0.14 0.50 -0.51 4.01 4.18 2pyhA1 SER 333 H 0.03 0.10 0.26 -0.55 8.46 8.31 2pyhA1 SER 333 HA 0.03 0.19 0.82 -0.75 4.49 4.78 2pyhA1 SER 333 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 2pyhA1 SER 333 HB3 0.05 -0.12 -0.01 -0.04 3.93 3.81 2pyhA1 ALA 334 H 0.02 0.16 0.14 -0.55 8.40 8.17 2pyhA1 ALA 334 HA 0.00 0.07 0.32 -0.75 4.34 3.98 2pyhA1 ALA 334 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2pyhA1 ASN 335 H 0.01 0.09 -0.28 -0.55 8.53 7.81 2pyhA1 ASN 335 HA -0.00 0.13 0.54 -0.75 4.76 4.68 2pyhA1 ASN 335 HB2 0.02 0.47 0.12 -0.04 2.88 3.44 2pyhA1 ASN 335 HB3 0.01 -0.12 -0.06 -0.04 2.79 2.58 2pyhA1 ASN 335 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.87 2pyhA1 ASN 335 HD22 0.01 -0.05 -0.17 -0.04 7.74 7.48 2pyhA1 SER 336 H 0.01 0.30 -0.30 -0.55 8.46 7.92 2pyhA1 SER 336 HA 0.02 0.27 0.51 -0.75 4.49 4.53 2pyhA1 SER 336 HB2 0.02 0.19 0.27 -0.04 3.95 4.39 2pyhA1 SER 336 HB3 0.03 -0.01 -0.00 -0.04 3.93 3.91 2pyhA1 THR 337 H -0.00 0.37 0.03 -0.55 8.28 8.13 2pyhA1 THR 337 HA -0.18 0.09 0.37 -0.75 4.39 3.91 2pyhA1 THR 337 HB -0.43 -0.01 -0.13 -0.04 4.32 3.71 2pyhA1 THR 337 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 2pyhA1 TYR 338 H 0.14 0.02 -0.05 -0.55 8.29 7.86 2pyhA1 TYR 338 HA 0.02 0.47 0.89 -0.75 4.56 5.18 2pyhA1 TYR 338 HB2 0.02 -0.14 -0.32 -0.04 3.06 2.58 2pyhA1 TYR 338 HB3 0.02 0.09 -0.12 -0.04 2.98 2.93 2pyhA1 TYR 338 HD2 0.02 -0.03 -0.28 -0.04 7.15 6.82 2pyhA1 TYR 338 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 2pyhA1 GLY 339 H 0.16 0.61 0.32 -0.55 8.43 8.98 2pyhA1 GLY 339 HA2 0.08 0.02 0.63 -0.51 4.01 4.22 2pyhA1 GLY 339 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 2pyhA1 ILE 340 H 0.08 0.57 0.30 -0.55 8.25 8.64 2pyhA1 ILE 340 HA 0.03 0.24 0.84 -0.75 4.18 4.54 2pyhA1 ILE 340 HB 0.01 -0.07 0.07 -0.04 1.89 1.85 2pyhA1 ILE 340 HG12 0.03 0.09 -0.16 -0.04 1.49 1.41 2pyhA1 ILE 340 HG13 0.04 -0.08 -0.46 -0.04 1.21 0.66 2pyhA1 ILE 340 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2pyhA1 ILE 340 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 2pyhA1 GLN 341 H -0.01 0.51 0.26 -0.55 8.47 8.69 2pyhA1 GLN 341 HA -0.17 0.22 0.96 -0.75 4.36 4.61 2pyhA1 GLN 341 HB2 -0.59 0.03 -0.13 -0.04 2.15 1.41 2pyhA1 GLN 341 HB3 -0.05 -0.06 -0.00 -0.04 2.02 1.86 2pyhA1 GLN 341 HG2 -0.09 0.08 -0.58 -0.04 2.40 1.77 2pyhA1 GLN 341 HG3 -0.41 0.05 -0.01 -0.04 2.39 1.98 2pyhA1 GLN 341 HE21 0.14 -0.01 -0.07 -0.04 6.97 6.99 2pyhA1 GLN 341 HE22 -0.01 0.05 -0.06 -0.04 7.69 7.63 2pyhA1 GLU 342 H -0.02 0.65 0.37 -0.55 8.60 9.05 2pyhA1 GLU 342 HA 0.03 0.28 1.07 -0.75 4.29 4.91 2pyhA1 GLU 342 HB2 0.17 -0.05 0.16 -0.04 2.09 2.33 2pyhA1 GLU 342 HB3 0.10 0.06 0.12 -0.04 1.99 2.23 2pyhA1 GLU 342 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 2pyhA1 GLU 342 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 2pyhA1 ARG 343 H 0.01 0.36 0.44 -0.55 8.46 8.72 2pyhA1 ARG 343 HA -0.10 0.19 0.76 -0.75 4.34 4.44 2pyhA1 ARG 343 HB2 -0.02 -0.12 0.28 -0.04 1.90 2.00 2pyhA1 ARG 343 HB3 -0.05 0.03 0.02 -0.04 1.80 1.75 2pyhA1 ARG 343 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 2pyhA1 ARG 343 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 2pyhA1 ARG 343 HD2 -0.05 0.00 0.03 -0.04 3.22 3.16 2pyhA1 ARG 343 HD3 -0.04 0.07 -0.01 -0.04 3.22 3.19 2pyhA1 ASN 344 H -0.41 0.25 0.08 -0.55 8.53 7.90 2pyhA1 ASN 344 HA -0.19 0.03 0.57 -0.75 4.76 4.42 2pyhA1 ASN 344 HB2 -1.50 0.06 0.11 -0.04 2.88 1.51 2pyhA1 ASN 344 HB3 -0.42 0.04 0.22 -0.04 2.79 2.59 2pyhA1 ASN 344 HD21 -0.03 0.03 0.03 -0.04 7.03 7.03 2pyhA1 ASN 344 HD22 -0.17 0.02 0.07 -0.04 7.74 7.61 2pyhA1 ASP 345 H 0.00 0.44 -0.04 -0.55 8.40 8.26 2pyhA1 ASP 345 HA 0.03 0.29 0.85 -0.75 4.63 5.05 2pyhA1 ASP 345 HB2 0.16 0.06 0.17 -0.04 2.71 3.06 2pyhA1 ASP 345 HB3 0.04 0.06 -0.10 -0.04 2.70 2.65 2pyhA1 GLY 346 H 0.05 0.14 -0.03 -0.55 8.43 8.05 2pyhA1 GLY 346 HA2 0.08 0.06 0.28 -0.51 4.01 3.93 2pyhA1 GLY 346 HA3 0.15 0.22 0.75 -0.51 4.01 4.63 2pyhA1 THR 347 H 0.10 -0.05 -0.06 -0.55 8.28 7.72 2pyhA1 THR 347 HA 0.11 0.18 0.52 -0.75 4.39 4.45 2pyhA1 THR 347 HB 0.08 0.03 0.23 -0.04 4.32 4.62 2pyhA1 THR 347 HG23 0.08 0.02 -0.13 -0.04 1.22 1.14 2pyhA1 ASP 348 H 0.13 0.63 0.41 -0.55 8.40 9.03 2pyhA1 ASP 348 HA 0.09 -0.02 0.91 -0.75 4.63 4.85 2pyhA1 ASP 348 HB2 0.17 0.25 -0.11 -0.04 2.71 2.98 2pyhA1 ASP 348 HB3 0.31 0.04 -0.03 -0.04 2.70 2.97 2pyhA1 TYR 349 H -0.05 0.06 0.04 -0.55 8.29 7.79 2pyhA1 TYR 349 HA 0.07 0.21 0.14 -0.75 4.56 4.23 2pyhA1 TYR 349 HB2 0.03 -0.01 -0.13 -0.04 3.06 2.91 2pyhA1 TYR 349 HB3 0.02 0.01 0.30 -0.04 2.98 3.27 2pyhA1 TYR 349 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2pyhA1 TYR 349 HE2 -0.28 0.04 -0.01 -0.04 6.85 6.57 2pyhA1 SER 350 H 0.04 -0.00 -0.02 -0.55 8.46 7.93 2pyhA1 SER 350 HA 0.07 0.18 0.80 -0.75 4.49 4.79 2pyhA1 SER 350 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 2pyhA1 SER 350 HB3 0.03 0.08 -0.03 -0.04 3.93 3.97 2pyhA1 SER 351 H 0.04 0.86 0.36 -0.55 8.46 9.18 2pyhA1 SER 351 HA 0.03 0.25 1.01 -0.75 4.49 5.02 2pyhA1 SER 351 HB2 0.03 -0.10 0.18 -0.04 3.95 4.03 2pyhA1 SER 351 HB3 0.03 0.03 -0.06 -0.04 3.93 3.89 2pyhA1 LEU 352 H 0.01 0.77 0.26 -0.55 8.37 8.86 2pyhA1 LEU 352 HA 0.01 0.28 0.90 -0.75 4.35 4.79 2pyhA1 LEU 352 HB2 0.00 -0.07 0.25 -0.04 1.64 1.78 2pyhA1 LEU 352 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 2pyhA1 LEU 352 HG -0.00 0.06 -0.11 -0.04 1.64 1.55 2pyhA1 LEU 352 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2pyhA1 LEU 352 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.57 2pyhA1 ILE 353 H 0.01 0.64 0.27 -0.55 8.25 8.62 2pyhA1 ILE 353 HA 0.01 0.05 0.91 -0.75 4.18 4.39 2pyhA1 ILE 353 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 2pyhA1 ILE 353 HG12 0.01 0.06 -0.25 -0.04 1.49 1.27 2pyhA1 ILE 353 HG13 0.01 -0.17 -0.98 -0.04 1.21 0.03 2pyhA1 ILE 353 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 2pyhA1 ILE 353 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2pyhA1 ASP 354 H 0.01 0.22 0.09 -0.55 8.40 8.17 2pyhA1 ASP 354 HA 0.01 0.15 0.38 -0.75 4.63 4.42 2pyhA1 ASP 354 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 2pyhA1 ASP 354 HB3 0.01 -0.01 0.16 -0.04 2.70 2.81 2pyhA1 ASN 355 H 0.01 0.12 -0.02 -0.55 8.53 8.09 2pyhA1 ASN 355 HA 0.01 0.25 1.09 -0.75 4.76 5.36 2pyhA1 ASN 355 HB2 0.01 -0.07 -0.02 -0.04 2.88 2.76 2pyhA1 ASN 355 HB3 0.02 0.04 -0.11 -0.04 2.79 2.70 2pyhA1 ASN 355 HD21 0.01 0.57 -0.07 -0.04 7.03 7.51 2pyhA1 ASN 355 HD22 0.01 -0.15 -0.14 -0.04 7.74 7.42 2pyhA1 ASP 356 H 0.02 0.74 0.28 -0.55 8.40 8.88 2pyhA1 ASP 356 HA 0.01 0.16 0.86 -0.75 4.63 4.91 2pyhA1 ASP 356 HB2 0.01 0.02 0.28 -0.04 2.71 2.99 2pyhA1 ASP 356 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2pyhA1 ILE 357 H 0.02 0.21 -0.01 -0.55 8.25 7.92 2pyhA1 ILE 357 HA 0.03 0.23 0.85 -0.75 4.18 4.54 2pyhA1 ILE 357 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 2pyhA1 ILE 357 HG12 0.04 0.01 -0.07 -0.04 1.49 1.43 2pyhA1 ILE 357 HG13 0.04 0.03 -0.06 -0.04 1.21 1.18 2pyhA1 ILE 357 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 2pyhA1 ILE 357 HD13 0.02 -0.04 -0.24 -0.04 0.88 0.58 2pyhA1 ALA 358 H 0.03 0.64 0.36 -0.55 8.40 8.89 2pyhA1 ALA 358 HA 0.01 0.11 0.76 -0.75 4.34 4.47 2pyhA1 ALA 358 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2pyhA1 GLY 359 H 0.01 0.14 0.12 -0.55 8.43 8.15 2pyhA1 GLY 359 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2pyhA1 GLY 359 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 2pyhA1 VAL 360 H 0.01 0.26 -0.05 -0.55 8.24 7.91 2pyhA1 VAL 360 HA -0.00 0.24 0.46 -0.75 4.13 4.07 2pyhA1 VAL 360 HB 0.01 0.08 -0.36 -0.04 2.12 1.81 2pyhA1 VAL 360 HG13 0.04 0.03 -0.31 -0.04 0.97 0.68 2pyhA1 VAL 360 HG23 0.04 -0.08 -0.51 -0.04 0.95 0.36 2pyhA1 GLN 361 H -0.06 0.52 0.13 -0.55 8.47 8.50 2pyhA1 GLN 361 HA -0.05 -0.03 0.35 -0.75 4.36 3.88 2pyhA1 GLN 361 HB2 -0.21 0.27 0.23 -0.04 2.15 2.40 2pyhA1 GLN 361 HB3 -0.13 -0.08 0.10 -0.04 2.02 1.87 2pyhA1 GLN 361 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.28 2pyhA1 GLN 361 HG3 -0.06 0.08 0.05 -0.04 2.39 2.41 2pyhA1 GLN 361 HE21 -0.05 -0.06 -0.15 -0.04 6.97 6.67 2pyhA1 GLN 361 HE22 -0.05 0.16 -0.25 -0.04 7.69 7.51 2pyhA1 GLN 362 H -0.05 0.12 -0.57 -0.55 8.47 7.44 2pyhA1 GLN 362 HA 0.03 0.09 0.37 -0.75 4.36 4.09 2pyhA1 GLN 362 HB2 0.00 0.20 -0.00 -0.04 2.15 2.31 2pyhA1 GLN 362 HB3 0.07 -0.05 -0.13 -0.04 2.02 1.87 2pyhA1 GLN 362 HG2 0.16 -0.12 -0.22 -0.04 2.40 2.18 2pyhA1 GLN 362 HG3 0.07 0.00 0.10 -0.04 2.39 2.52 2pyhA1 GLN 362 HE21 0.14 -0.10 0.03 -0.04 6.97 6.99 2pyhA1 GLN 362 HE22 0.15 0.36 -0.11 -0.04 7.69 8.05 2pyhA1 PRO 363 HA 0.07 -0.01 0.45 -0.51 4.44 4.44 2pyhA1 PRO 363 HB2 0.04 -0.06 0.21 -0.04 2.28 2.42 2pyhA1 PRO 363 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2pyhA1 PRO 363 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 2pyhA1 PRO 363 HG3 0.03 0.06 0.00 -0.04 2.03 2.08 2pyhA1 PRO 363 HD2 0.05 0.13 0.21 -0.04 3.68 4.02 2pyhA1 PRO 363 HD3 0.03 0.22 0.14 -0.04 3.65 4.00 2pyhA1 ILE 364 H 0.06 0.23 0.12 -0.55 8.25 8.11 2pyhA1 ILE 364 HA 0.02 0.30 1.05 -0.75 4.18 4.79 2pyhA1 ILE 364 HB -0.00 0.00 0.05 -0.04 1.89 1.89 2pyhA1 ILE 364 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 2pyhA1 ILE 364 HG13 0.02 -0.10 -0.45 -0.04 1.21 0.65 2pyhA1 ILE 364 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2pyhA1 ILE 364 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2pyhA1 GLN 365 H -0.12 0.36 0.14 -0.55 8.47 8.31 2pyhA1 GLN 365 HA -0.16 0.13 0.66 -0.75 4.36 4.24 2pyhA1 GLN 365 HB2 -0.36 0.09 -0.13 -0.04 2.15 1.71 2pyhA1 GLN 365 HB3 -0.62 -0.08 0.19 -0.04 2.02 1.47 2pyhA1 GLN 365 HG2 -0.17 0.00 -0.02 -0.04 2.40 2.17 2pyhA1 GLN 365 HG3 -0.16 -0.02 -0.17 -0.04 2.39 2.00 2pyhA1 GLN 365 HE21 -0.37 0.00 0.04 -0.04 6.97 6.61 2pyhA1 GLN 365 HE22 -0.92 0.07 -0.13 -0.04 7.69 6.67 2pyhA1 LEU 366 H -0.21 0.23 0.08 -0.55 8.37 7.93 2pyhA1 LEU 366 HA -0.08 0.05 0.89 -0.75 4.35 4.46 2pyhA1 LEU 366 HB2 -0.12 0.09 -0.02 -0.04 1.64 1.55 2pyhA1 LEU 366 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.48 2pyhA1 LEU 366 HG -0.07 -0.07 -0.23 -0.04 1.64 1.23 2pyhA1 LEU 366 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.58 2pyhA1 LEU 366 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2pyhA1 TYR 367 H 0.06 -0.05 0.16 -0.55 8.29 7.90 2pyhA1 TYR 367 HA -0.04 0.30 0.98 -0.75 4.56 5.05 2pyhA1 TYR 367 HB2 -0.02 -0.05 -0.05 -0.04 3.06 2.90 2pyhA1 TYR 367 HB3 -0.01 -0.00 -0.06 -0.04 2.98 2.86 2pyhA1 TYR 367 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.91 2pyhA1 TYR 367 HE2 -0.05 0.04 -0.04 -0.04 6.85 6.76 2pyhA1 GLY 368 H 0.10 0.01 0.22 -0.55 8.43 8.21 2pyhA1 GLY 368 HA2 0.05 0.14 0.45 -0.51 4.01 4.14 2pyhA1 GLY 368 HA3 0.04 -0.09 0.57 -0.51 4.01 4.02 2pyhA1 PRO 369 HA -0.16 0.18 0.46 -0.51 4.44 4.40 2pyhA1 PRO 369 HB2 -0.38 0.04 0.12 -0.04 2.28 2.03 2pyhA1 PRO 369 HB3 -0.13 0.06 0.17 -0.04 2.02 2.07 2pyhA1 PRO 369 HG2 -0.27 -0.01 0.01 -0.04 2.03 1.72 2pyhA1 PRO 369 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 2pyhA1 PRO 369 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 2pyhA1 PRO 369 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 2pyhA1 HIS 370 H -0.17 -0.19 -0.57 -0.55 8.41 6.93 2pyhA1 HIS 370 HA -0.25 0.31 0.90 -0.75 4.63 4.84 2pyhA1 HIS 370 HB2 -1.04 -0.22 0.05 -0.04 3.26 2.02 2pyhA1 HIS 370 HB3 -1.37 0.04 0.11 -0.04 3.20 1.94 2pyhA1 HIS 370 HD2 -0.10 0.04 0.01 -0.04 6.97 6.87 2pyhA1 HIS 370 HE1 0.06 0.02 -0.04 -0.04 7.75 7.75 2pyhA1 SER 371 H -0.10 0.25 -0.03 -0.55 8.46 8.03 2pyhA1 SER 371 HA -0.05 0.01 0.61 -0.75 4.49 4.31 2pyhA1 SER 371 HB2 -0.04 0.17 0.10 -0.04 3.95 4.14 2pyhA1 SER 371 HB3 -0.02 0.07 0.03 -0.04 3.93 3.97 2pyhA1 THR 372 H -0.01 0.64 0.41 -0.55 8.28 8.77 2pyhA1 THR 372 HA -0.03 0.22 1.07 -0.75 4.39 4.89 2pyhA1 THR 372 HB -0.01 0.05 0.10 -0.04 4.32 4.42 2pyhA1 THR 372 HG23 -0.03 0.08 -0.21 -0.04 1.22 1.03 2pyhA1 VAL 373 H -0.02 0.26 0.25 -0.55 8.24 8.19 2pyhA1 VAL 373 HA -0.00 0.27 0.95 -0.75 4.13 4.59 2pyhA1 VAL 373 HB -0.02 -0.00 -0.01 -0.04 2.12 2.05 2pyhA1 VAL 373 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 2pyhA1 VAL 373 HG23 -0.00 -0.06 0.01 -0.04 0.95 0.85 2pyhA1 SER 374 H 0.00 0.30 0.18 -0.55 8.46 8.39 2pyhA1 SER 374 HA 0.00 0.22 0.90 -0.75 4.49 4.85 2pyhA1 SER 374 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 2pyhA1 SER 374 HB3 0.00 0.02 0.22 -0.04 3.93 4.14 2pyhA1 GLY 375 H -0.00 0.04 -0.01 -0.55 8.43 7.91 2pyhA1 GLY 375 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2pyhA1 GLY 375 HA3 0.00 0.24 1.04 -0.51 4.01 4.78 2pyhA1 GLU 376 H -0.00 0.21 0.08 -0.55 8.60 8.34 2pyhA1 GLU 376 HA 0.00 0.17 0.27 -0.75 4.29 3.98 2pyhA1 GLU 376 HB2 0.00 -0.13 -0.41 -0.04 2.09 1.52 2pyhA1 GLU 376 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2pyhA1 GLU 376 HG2 0.01 0.19 0.29 -0.04 2.34 2.78 2pyhA1 GLU 376 HG3 0.01 -0.00 0.14 -0.04 2.34 2.45