============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 4.950 -20.207 19.610 -99.200 -91.000 TYR 16 0.840 7.036 -17.171 30.269 -99.200 -91.000 HIS 46 0.900 15.874 -0.799 9.094 -99.200 -91.000 HIS 57 0.900 -7.070 -11.149 20.677 -99.200 -91.000 TYR 61 0.840 -0.290 -15.903 25.012 -99.200 -91.000 PHE 64 1.000 8.068 -8.690 19.530 -99.200 -91.000 PHE 66 1.000 16.589 -15.902 22.484 -99.200 -91.000 HIS 68 0.900 21.313 -16.155 21.561 -99.200 -91.000 PHE 74 1.000 28.274 -5.339 24.518 -99.200 -91.000 TYR 91 0.840 26.235 -2.262 19.404 -99.200 -91.000 PHE 93 1.000 25.541 4.624 9.770 -99.200 -91.000 PHE 101 1.000 11.360 0.514 7.830 -99.200 -91.000 HIS 103 0.900 11.619 8.507 14.419 -99.200 -91.000 HIS 105 0.900 7.700 2.881 6.638 -99.200 -91.000 HIS 109 0.900 10.750 1.979 21.480 -99.200 -91.000 PHE 130 1.000 9.573 -0.066 17.249 -99.200 -91.000 TRP 135 1.040 16.865 6.723 35.208 -99.200 -91.000 TRP6 135 1.020 18.578 5.145 35.608 -99.200 -91.000 TYR 136 0.840 17.560 5.698 29.308 -99.200 -91.000 TYR 147 0.840 -2.459 16.273 20.343 -99.200 -91.000 TYR 148 0.840 4.617 11.926 23.161 -99.200 -91.000 TRP 155 1.040 15.785 13.518 25.835 -99.200 -91.000 TRP6 155 1.020 16.585 15.720 26.085 -99.200 -91.000 PHE 161 1.000 26.834 9.417 20.888 -99.200 -91.000 PHE 171 1.000 20.080 14.636 31.110 -99.200 -91.000 PHE 181 1.000 13.208 21.012 39.355 -99.200 -91.000 PHE 184 1.000 14.067 22.008 33.616 -99.200 -91.000 TRP 195 1.040 10.843 23.980 23.672 -99.200 -91.000 TRP6 195 1.020 10.869 22.220 25.251 -99.200 -91.000 TYR 204 0.840 7.945 27.324 32.223 -99.200 -91.000 PHE 208 1.000 9.468 23.817 35.787 -99.200 -91.000 TRP 211 1.040 19.732 24.266 38.764 -99.200 -91.000 TRP6 211 1.020 17.564 23.330 38.887 -99.200 -91.000 PHE 216 1.000 26.135 18.721 24.882 -99.200 -91.000 HIS 236 0.900 20.076 21.737 19.288 -99.200 -91.000 TYR 237 0.840 16.239 22.102 27.425 -99.200 -91.000 HIS 251 0.900 27.690 15.147 13.364 -99.200 -91.000 PHE 253 1.000 30.428 9.861 16.636 -99.200 -91.000 PHE 254 1.000 26.678 8.188 13.104 -99.200 -91.000 HIS 263 0.900 34.932 -12.449 23.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyeA1 MET 1 HA -0.10 -0.00 0.17 -0.75 4.52 3.83 1pyeA1 MET 1 HB2 -0.07 0.08 -0.01 -0.04 2.15 2.10 1pyeA1 MET 1 HB3 0.06 -0.05 -0.06 -0.04 2.03 1.94 1pyeA1 MET 1 HG2 -0.07 -0.16 -0.15 -0.04 2.63 2.21 1pyeA1 MET 1 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 1pyeA1 MET 1 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 1pyeA1 GLU 2 H -0.05 0.13 0.06 -0.55 8.60 8.19 1pyeA1 GLU 2 HA -0.05 0.16 0.37 -0.75 4.29 4.01 1pyeA1 GLU 2 HB2 -0.05 0.02 0.16 -0.04 2.09 2.18 1pyeA1 GLU 2 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 1pyeA1 GLU 2 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.11 1pyeA1 GLU 2 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.26 1pyeA1 ASN 3 H -0.15 0.09 -0.86 -0.55 8.53 7.07 1pyeA1 ASN 3 HA -0.23 0.16 0.67 -0.75 4.76 4.60 1pyeA1 ASN 3 HB2 -0.56 0.05 -0.08 -0.04 2.88 2.24 1pyeA1 ASN 3 HB3 -0.57 -0.08 0.05 -0.04 2.79 2.14 1pyeA1 ASN 3 HD21 -0.09 0.01 -0.09 -0.04 7.03 6.82 1pyeA1 ASN 3 HD22 -0.13 0.02 -0.10 -0.04 7.74 7.50 1pyeA1 PHE 4 H -0.05 0.53 -0.05 -0.55 8.34 8.22 1pyeA1 PHE 4 HA -0.05 0.16 1.02 -0.75 4.62 4.99 1pyeA1 PHE 4 HB2 -0.09 0.14 -0.07 -0.04 3.15 3.08 1pyeA1 PHE 4 HB3 -0.06 -0.10 -0.17 -0.04 3.06 2.70 1pyeA1 PHE 4 HD2 -0.08 0.09 -0.31 -0.04 7.28 6.95 1pyeA1 PHE 4 HE2 -0.04 -0.00 -0.18 -0.04 7.38 7.11 1pyeA1 PHE 4 HZ -0.03 -0.00 -0.17 -0.04 7.32 7.08 1pyeA1 GLN 5 H 0.12 0.41 0.14 -0.55 8.47 8.59 1pyeA1 GLN 5 HA -0.01 0.17 0.85 -0.75 4.36 4.62 1pyeA1 GLN 5 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.04 1pyeA1 GLN 5 HB3 0.00 -0.07 0.15 -0.04 2.02 2.07 1pyeA1 GLN 5 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 1pyeA1 GLN 5 HG3 -0.02 0.12 -0.20 -0.04 2.39 2.25 1pyeA1 GLN 5 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 1pyeA1 GLN 5 HE22 -0.03 0.20 -0.05 -0.04 7.69 7.77 1pyeA1 LYS 6 H -0.06 0.18 -0.03 -0.55 8.42 7.95 1pyeA1 LYS 6 HA -0.07 0.02 0.40 -0.75 4.32 3.92 1pyeA1 LYS 6 HB2 -0.17 0.00 0.06 -0.04 1.87 1.72 1pyeA1 LYS 6 HB3 -0.30 -0.00 -0.09 -0.04 1.79 1.37 1pyeA1 LYS 6 HG2 -0.41 0.01 -0.05 -0.04 1.46 0.97 1pyeA1 LYS 6 HG3 -0.19 0.01 -0.01 -0.04 1.46 1.23 1pyeA1 LYS 6 HD2 -0.29 -0.01 -0.04 -0.04 1.69 1.31 1pyeA1 LYS 6 HD3 -0.96 -0.02 -0.07 -0.04 1.68 0.59 1pyeA1 LYS 6 HE2 -0.31 0.02 -0.07 -0.04 2.99 2.59 1pyeA1 LYS 6 HE3 -0.17 0.04 -0.06 -0.04 2.99 2.76 1pyeA1 VAL 7 H -0.01 0.60 0.52 -0.55 8.24 8.80 1pyeA1 VAL 7 HA -0.02 0.14 0.77 -0.75 4.13 4.27 1pyeA1 VAL 7 HB -0.05 -0.01 -0.03 -0.04 2.12 1.99 1pyeA1 VAL 7 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 1pyeA1 VAL 7 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.82 1pyeA1 GLU 8 H 0.06 0.39 0.34 -0.55 8.60 8.85 1pyeA1 GLU 8 HA 0.09 0.13 0.61 -0.75 4.29 4.36 1pyeA1 GLU 8 HB2 0.03 0.09 -0.30 -0.04 2.09 1.87 1pyeA1 GLU 8 HB3 0.05 -0.06 -0.08 -0.04 1.99 1.85 1pyeA1 GLU 8 HG2 0.07 0.11 -0.05 -0.04 2.34 2.44 1pyeA1 GLU 8 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1pyeA1 LYS 9 H 0.15 0.20 0.15 -0.55 8.42 8.36 1pyeA1 LYS 9 HA 0.09 0.11 0.80 -0.75 4.32 4.56 1pyeA1 LYS 9 HB2 0.34 0.00 0.08 -0.04 1.87 2.25 1pyeA1 LYS 9 HB3 0.07 0.00 0.18 -0.04 1.79 2.01 1pyeA1 LYS 9 HG2 -0.14 -0.10 -0.17 -0.04 1.46 1.00 1pyeA1 LYS 9 HG3 -0.64 0.08 -0.06 -0.04 1.46 0.80 1pyeA1 LYS 9 HD2 -0.13 -0.01 -0.08 -0.04 1.69 1.44 1pyeA1 LYS 9 HD3 0.04 0.01 -0.04 -0.04 1.68 1.66 1pyeA1 LYS 9 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1pyeA1 LYS 9 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1pyeA1 ILE 10 H -0.03 0.56 0.40 -0.55 8.25 8.63 1pyeA1 ILE 10 HA 0.02 0.20 0.98 -0.75 4.18 4.63 1pyeA1 ILE 10 HB 0.06 -0.01 0.12 -0.04 1.89 2.02 1pyeA1 ILE 10 HG12 0.05 0.01 -0.35 -0.04 1.49 1.16 1pyeA1 ILE 10 HG13 0.01 0.05 -0.28 -0.04 1.21 0.95 1pyeA1 ILE 10 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 1pyeA1 ILE 10 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 1pyeA1 GLY 11 H -0.11 0.11 -0.09 -0.55 8.43 7.79 1pyeA1 GLY 11 HA2 -0.05 -0.05 0.34 -0.51 4.01 3.75 1pyeA1 GLY 11 HA3 -0.05 0.18 0.62 -0.51 4.01 4.25 1pyeA1 GLU 12 H -0.06 0.10 0.08 -0.55 8.60 8.17 1pyeA1 GLU 12 HA -0.09 0.06 0.48 -0.75 4.29 3.98 1pyeA1 GLU 12 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 1pyeA1 GLU 12 HB3 -0.04 0.07 0.08 -0.04 1.99 2.07 1pyeA1 GLU 12 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1pyeA1 GLU 12 HG3 -0.03 0.02 0.02 -0.04 2.34 2.32 1pyeA1 GLY 16 HA2 -0.02 -0.14 0.30 -0.51 4.01 3.64 1pyeA1 GLY 16 HA3 -0.02 0.55 0.45 -0.51 4.01 4.49 1pyeA1 VAL 17 H -0.03 0.17 0.25 -0.55 8.24 8.09 1pyeA1 VAL 17 HA -0.12 0.14 1.06 -0.75 4.13 4.46 1pyeA1 VAL 17 HB -0.40 -0.01 -0.00 -0.04 2.12 1.66 1pyeA1 VAL 17 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.85 1pyeA1 VAL 17 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 1pyeA1 VAL 18 H -0.18 0.96 0.37 -0.55 8.24 8.84 1pyeA1 VAL 18 HA -0.03 0.32 1.07 -0.75 4.13 4.73 1pyeA1 VAL 18 HB -0.06 0.01 0.06 -0.04 2.12 2.09 1pyeA1 VAL 18 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.68 1pyeA1 VAL 18 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 1pyeA1 TYR 19 H 0.10 0.71 0.38 -0.55 8.29 8.94 1pyeA1 TYR 19 HA 0.03 0.03 1.20 -0.75 4.56 5.07 1pyeA1 TYR 19 HB2 0.01 0.00 0.06 -0.04 3.06 3.09 1pyeA1 TYR 19 HB3 0.00 0.07 0.03 -0.04 2.98 3.04 1pyeA1 TYR 19 HD2 0.04 0.05 -0.24 -0.04 7.15 6.96 1pyeA1 TYR 19 HE2 0.04 -0.00 -0.07 -0.04 6.85 6.78 1pyeA1 LYS 20 H 0.15 0.83 0.50 -0.55 8.42 9.34 1pyeA1 LYS 20 HA 0.02 0.23 0.91 -0.75 4.32 4.72 1pyeA1 LYS 20 HB2 0.04 0.03 0.08 -0.04 1.87 1.97 1pyeA1 LYS 20 HB3 -0.03 -0.13 0.19 -0.04 1.79 1.78 1pyeA1 LYS 20 HG2 -0.34 -0.01 -0.09 -0.04 1.46 0.98 1pyeA1 LYS 20 HG3 -0.93 0.06 0.04 -0.04 1.46 0.59 1pyeA1 LYS 20 HD2 -0.24 0.02 -0.04 -0.04 1.69 1.38 1pyeA1 LYS 20 HD3 -0.20 -0.03 -0.06 -0.04 1.68 1.34 1pyeA1 LYS 20 HE2 -0.52 -0.01 -0.06 -0.04 2.99 2.36 1pyeA1 LYS 20 HE3 -1.91 0.01 -0.08 -0.04 2.99 0.96 1pyeA1 ALA 21 H -0.09 0.80 0.37 -0.55 8.40 8.94 1pyeA1 ALA 21 HA -0.02 0.11 0.77 -0.75 4.34 4.44 1pyeA1 ALA 21 HB3 -0.03 -0.01 -0.29 -0.04 1.41 1.04 1pyeA1 ARG 22 H 0.04 0.41 0.16 -0.55 8.46 8.51 1pyeA1 ARG 22 HA 0.04 0.31 1.00 -0.75 4.34 4.93 1pyeA1 ARG 22 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.78 1pyeA1 ARG 22 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1pyeA1 ARG 22 HG2 0.00 -0.03 -0.61 -0.04 1.67 1.00 1pyeA1 ARG 22 HG3 0.00 0.24 -0.23 -0.04 1.67 1.64 1pyeA1 ARG 22 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.00 1pyeA1 ARG 22 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1pyeA1 ASN 23 H 0.10 1.02 0.11 -0.55 8.53 9.21 1pyeA1 ASN 23 HA -0.11 0.21 0.62 -0.75 4.76 4.72 1pyeA1 ASN 23 HB2 0.17 0.09 0.03 -0.04 2.88 3.13 1pyeA1 ASN 23 HB3 0.02 -0.12 0.12 -0.04 2.79 2.77 1pyeA1 ASN 23 HD21 -0.17 0.02 -0.01 -0.04 7.03 6.84 1pyeA1 ASN 23 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 1pyeA1 LYS 24 H -0.14 0.47 0.18 -0.55 8.42 8.38 1pyeA1 LYS 24 HA -0.05 0.04 0.20 -0.75 4.32 3.76 1pyeA1 LYS 24 HB2 -0.12 0.06 -0.11 -0.04 1.87 1.65 1pyeA1 LYS 24 HB3 -0.07 -0.03 0.07 -0.04 1.79 1.72 1pyeA1 LYS 24 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1pyeA1 LYS 24 HG3 -0.04 -0.02 -0.35 -0.04 1.46 1.01 1pyeA1 LYS 24 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.51 1pyeA1 LYS 24 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.46 1pyeA1 LYS 24 HE2 -0.05 0.20 -0.35 -0.04 2.99 2.74 1pyeA1 LYS 24 HE3 -0.09 0.10 -0.06 -0.04 2.99 2.90 1pyeA1 LEU 25 H -0.12 -0.10 -1.14 -0.55 8.37 6.47 1pyeA1 LEU 25 HA -0.06 0.25 0.96 -0.75 4.35 4.74 1pyeA1 LEU 25 HB2 -0.11 -0.14 0.11 -0.04 1.64 1.46 1pyeA1 LEU 25 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 1pyeA1 LEU 25 HG -0.17 0.00 -0.17 -0.04 1.64 1.27 1pyeA1 LEU 25 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.74 1pyeA1 LEU 25 HD23 -0.08 0.08 -0.14 -0.04 0.89 0.71 1pyeA1 THR 26 H -0.06 0.07 0.09 -0.55 8.28 7.83 1pyeA1 THR 26 HA -0.02 0.16 0.45 -0.75 4.39 4.23 1pyeA1 THR 26 HB 0.00 0.04 0.20 -0.04 4.32 4.52 1pyeA1 THR 26 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1pyeA1 GLY 27 H -0.02 0.35 -0.61 -0.55 8.43 7.60 1pyeA1 GLY 27 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 1pyeA1 GLY 27 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1pyeA1 GLU 28 H 0.01 -0.07 -1.24 -0.55 8.60 6.75 1pyeA1 GLU 28 HA 0.03 0.04 0.37 -0.75 4.29 3.98 1pyeA1 GLU 28 HB2 0.04 0.07 0.06 -0.04 2.09 2.21 1pyeA1 GLU 28 HB3 0.07 -0.13 -0.01 -0.04 1.99 1.88 1pyeA1 GLU 28 HG2 0.08 0.04 -0.32 -0.04 2.34 2.11 1pyeA1 GLU 28 HG3 0.06 0.01 0.07 -0.04 2.34 2.43 1pyeA1 VAL 29 H 0.02 0.14 0.25 -0.55 8.24 8.10 1pyeA1 VAL 29 HA -0.03 0.23 1.04 -0.75 4.13 4.62 1pyeA1 VAL 29 HB -0.28 0.01 0.06 -0.04 2.12 1.87 1pyeA1 VAL 29 HG13 -0.06 0.01 0.00 -0.04 0.97 0.88 1pyeA1 VAL 29 HG23 -0.05 -0.02 0.06 -0.04 0.95 0.90 1pyeA1 VAL 30 H -0.04 0.86 0.40 -0.55 8.24 8.91 1pyeA1 VAL 30 HA 0.13 0.11 0.90 -0.75 4.13 4.51 1pyeA1 VAL 30 HB 0.03 0.20 0.05 -0.04 2.12 2.36 1pyeA1 VAL 30 HG13 0.11 -0.03 -0.41 -0.04 0.97 0.60 1pyeA1 VAL 30 HG23 -0.12 -0.01 -0.35 -0.04 0.95 0.43 1pyeA1 ALA 31 H 0.16 0.72 0.17 -0.55 8.40 8.90 1pyeA1 ALA 31 HA 0.18 0.22 0.92 -0.75 4.34 4.91 1pyeA1 ALA 31 HB3 0.21 -0.02 -0.01 -0.04 1.41 1.55 1pyeA1 LEU 32 H 0.09 0.77 0.28 -0.55 8.37 8.97 1pyeA1 LEU 32 HA 0.00 0.28 1.07 -0.75 4.35 4.95 1pyeA1 LEU 32 HB2 -0.22 -0.06 -0.20 -0.04 1.64 1.13 1pyeA1 LEU 32 HB3 0.06 -0.08 0.05 -0.04 1.64 1.64 1pyeA1 LEU 32 HG 0.15 0.01 -0.28 -0.04 1.64 1.47 1pyeA1 LEU 32 HD13 -0.14 0.04 -0.19 -0.04 0.93 0.60 1pyeA1 LEU 32 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 1pyeA1 LYS 33 H 0.13 0.74 0.32 -0.55 8.42 9.06 1pyeA1 LYS 33 HA 0.09 0.27 1.00 -0.75 4.32 4.92 1pyeA1 LYS 33 HB2 0.21 -0.04 -0.06 -0.04 1.87 1.94 1pyeA1 LYS 33 HB3 0.23 -0.07 0.17 -0.04 1.79 2.08 1pyeA1 LYS 33 HG2 0.07 0.01 -0.46 -0.04 1.46 1.04 1pyeA1 LYS 33 HG3 0.05 0.09 -0.26 -0.04 1.46 1.29 1pyeA1 LYS 33 HD2 0.12 -0.05 -0.10 -0.04 1.69 1.63 1pyeA1 LYS 33 HD3 0.22 -0.07 -0.08 -0.04 1.68 1.71 1pyeA1 LYS 33 HE2 0.06 -0.04 -0.07 -0.04 2.99 2.89 1pyeA1 LYS 33 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.86 1pyeA1 LYS 34 H 0.07 0.71 0.30 -0.55 8.42 8.94 1pyeA1 LYS 34 HA -0.13 0.18 0.84 -0.75 4.32 4.46 1pyeA1 LYS 34 HB2 0.06 -0.16 0.28 -0.04 1.87 2.01 1pyeA1 LYS 34 HB3 -0.06 0.04 0.05 -0.04 1.79 1.79 1pyeA1 LYS 34 HG2 0.50 0.03 -0.08 -0.04 1.46 1.87 1pyeA1 LYS 34 HG3 0.35 0.04 -0.03 -0.04 1.46 1.79 1pyeA1 LYS 34 HD2 0.42 -0.06 -0.00 -0.04 1.69 2.01 1pyeA1 LYS 34 HD3 0.25 0.02 -0.02 -0.04 1.68 1.89 1pyeA1 LYS 34 HE2 0.47 0.05 -0.07 -0.04 2.99 3.40 1pyeA1 LYS 34 HE3 0.33 -0.03 -0.08 -0.04 2.99 3.17 1pyeA1 ILE 35 H -0.16 0.81 0.29 -0.55 8.25 8.63 1pyeA1 ILE 35 HA -0.03 0.23 0.71 -0.75 4.18 4.34 1pyeA1 ILE 35 HB -0.05 0.10 0.12 -0.04 1.89 2.02 1pyeA1 ILE 35 HG12 0.01 0.06 -0.15 -0.04 1.49 1.37 1pyeA1 ILE 35 HG13 0.01 0.01 -0.25 -0.04 1.21 0.94 1pyeA1 ILE 35 HG23 -0.02 -0.01 0.06 -0.04 0.93 0.91 1pyeA1 ILE 35 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1pyeA1 THR 47 HA -0.01 -0.01 0.23 -0.75 4.39 3.85 1pyeA1 THR 47 HB -0.00 0.03 0.07 -0.04 4.32 4.37 1pyeA1 THR 47 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1pyeA1 ALA 48 H -0.02 0.25 0.16 -0.55 8.40 8.24 1pyeA1 ALA 48 HA -0.02 0.09 0.44 -0.75 4.34 4.10 1pyeA1 ALA 48 HB3 -0.03 0.03 0.19 -0.04 1.41 1.55 1pyeA1 ILE 49 H -0.06 0.17 -0.31 -0.55 8.25 7.51 1pyeA1 ILE 49 HA -0.10 0.13 0.35 -0.75 4.18 3.81 1pyeA1 ILE 49 HB -0.05 -0.02 0.08 -0.04 1.89 1.86 1pyeA1 ILE 49 HG12 -0.15 -0.02 0.05 -0.04 1.49 1.33 1pyeA1 ILE 49 HG13 -0.14 0.03 0.01 -0.04 1.21 1.08 1pyeA1 ILE 49 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.68 1pyeA1 ILE 49 HD13 -0.48 0.02 -0.09 -0.04 0.88 0.28 1pyeA1 ARG 50 H -0.03 0.19 -0.07 -0.55 8.46 7.99 1pyeA1 ARG 50 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1pyeA1 ARG 50 HB2 -0.01 0.05 0.01 -0.04 1.90 1.91 1pyeA1 ARG 50 HB3 -0.01 0.00 0.08 -0.04 1.80 1.84 1pyeA1 ARG 50 HG2 -0.02 -0.14 0.11 -0.04 1.67 1.59 1pyeA1 ARG 50 HG3 -0.01 0.11 0.04 -0.04 1.67 1.77 1pyeA1 ARG 50 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1pyeA1 ARG 50 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1pyeA1 GLU 51 H -0.02 0.27 -0.57 -0.55 8.60 7.73 1pyeA1 GLU 51 HA -0.01 0.07 0.45 -0.75 4.29 4.05 1pyeA1 GLU 51 HB2 -0.01 0.10 0.08 -0.04 2.09 2.22 1pyeA1 GLU 51 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 1pyeA1 GLU 51 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 1pyeA1 GLU 51 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 1pyeA1 ILE 52 H -0.03 0.40 -0.22 -0.55 8.25 7.86 1pyeA1 ILE 52 HA -0.02 0.09 0.58 -0.75 4.18 4.07 1pyeA1 ILE 52 HB -0.04 0.10 0.14 -0.04 1.89 2.05 1pyeA1 ILE 52 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 1pyeA1 ILE 52 HG13 -0.02 0.12 0.08 -0.04 1.21 1.34 1pyeA1 ILE 52 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1pyeA1 ILE 52 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1pyeA1 SER 53 H -0.03 0.34 -0.19 -0.55 8.46 8.04 1pyeA1 SER 53 HA -0.03 0.07 0.42 -0.75 4.49 4.20 1pyeA1 SER 53 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 1pyeA1 SER 53 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1pyeA1 LEU 54 H -0.02 0.32 -0.40 -0.55 8.37 7.73 1pyeA1 LEU 54 HA -0.01 0.06 0.44 -0.75 4.35 4.08 1pyeA1 LEU 54 HB2 -0.01 0.15 0.08 -0.04 1.64 1.81 1pyeA1 LEU 54 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.61 1pyeA1 LEU 54 HG -0.01 0.54 0.21 -0.04 1.64 2.33 1pyeA1 LEU 54 HD13 0.00 -0.02 0.02 -0.04 0.93 0.88 1pyeA1 LEU 54 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 1pyeA1 LEU 55 H -0.03 0.24 -0.35 -0.55 8.37 7.68 1pyeA1 LEU 55 HA -0.10 0.04 0.40 -0.75 4.35 3.94 1pyeA1 LEU 55 HB2 -0.05 0.08 0.16 -0.04 1.64 1.78 1pyeA1 LEU 55 HB3 -0.05 0.21 0.10 -0.04 1.64 1.86 1pyeA1 LEU 55 HG -0.12 -0.00 -0.01 -0.04 1.64 1.46 1pyeA1 LEU 55 HD13 -0.39 -0.01 0.05 -0.04 0.93 0.54 1pyeA1 LEU 55 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1pyeA1 LYS 56 H -0.04 0.22 -0.67 -0.55 8.42 7.38 1pyeA1 LYS 56 HA -0.04 0.07 0.39 -0.75 4.32 3.99 1pyeA1 LYS 56 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.81 1pyeA1 LYS 56 HB3 -0.02 0.21 0.05 -0.04 1.79 1.99 1pyeA1 LYS 56 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1pyeA1 LYS 56 HG3 -0.04 0.16 -0.01 -0.04 1.46 1.54 1pyeA1 LYS 56 HD2 -0.04 -0.08 -0.13 -0.04 1.69 1.39 1pyeA1 LYS 56 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1pyeA1 LYS 56 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1pyeA1 LYS 56 HE3 -0.03 0.23 -0.32 -0.04 2.99 2.83 1pyeA1 GLU 57 H -0.03 0.45 -0.63 -0.55 8.60 7.85 1pyeA1 GLU 57 HA 0.00 0.12 0.80 -0.75 4.29 4.45 1pyeA1 GLU 57 HB2 -0.00 0.18 0.09 -0.04 2.09 2.32 1pyeA1 GLU 57 HB3 0.01 -0.10 0.13 -0.04 1.99 2.00 1pyeA1 GLU 57 HG2 -0.01 0.17 0.00 -0.04 2.34 2.46 1pyeA1 GLU 57 HG3 0.01 -0.08 0.02 -0.04 2.34 2.24 1pyeA1 LEU 58 H -0.03 0.31 -0.29 -0.55 8.37 7.81 1pyeA1 LEU 58 HA 0.04 0.06 0.47 -0.75 4.35 4.16 1pyeA1 LEU 58 HB2 -0.10 -0.00 0.11 -0.04 1.64 1.61 1pyeA1 LEU 58 HB3 -0.10 0.17 0.27 -0.04 1.64 1.93 1pyeA1 LEU 58 HG 0.14 -0.04 -0.05 -0.04 1.64 1.65 1pyeA1 LEU 58 HD13 -0.30 -0.00 -0.04 -0.04 0.93 0.55 1pyeA1 LEU 58 HD23 -0.29 -0.02 0.00 -0.04 0.89 0.54 1pyeA1 ASN 59 H 0.08 0.41 0.03 -0.55 8.53 8.49 1pyeA1 ASN 59 HA -0.03 0.13 0.70 -0.75 4.76 4.80 1pyeA1 ASN 59 HB2 -0.02 -0.00 0.07 -0.04 2.88 2.89 1pyeA1 ASN 59 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.59 1pyeA1 ASN 59 HD21 -0.00 0.16 -0.00 -0.04 7.03 7.14 1pyeA1 ASN 59 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 1pyeA1 HIS 60 H -0.09 0.38 0.21 -0.55 8.41 8.37 1pyeA1 HIS 60 HA -0.45 0.15 0.59 -0.75 4.63 4.16 1pyeA1 HIS 60 HB2 -1.56 0.14 -0.26 -0.04 3.26 1.55 1pyeA1 HIS 60 HB3 -0.32 -0.02 -0.06 -0.04 3.20 2.75 1pyeA1 HIS 60 HD2 -0.88 0.07 0.04 -0.04 6.97 6.15 1pyeA1 HIS 60 HE1 -0.11 0.01 -0.14 -0.04 7.75 7.47 1pyeA1 PRO 61 HA -0.12 0.11 0.48 -0.51 4.44 4.39 1pyeA1 PRO 61 HB2 -0.14 0.04 0.02 -0.04 2.28 2.15 1pyeA1 PRO 61 HB3 -0.18 0.02 0.11 -0.04 2.02 1.93 1pyeA1 PRO 61 HG2 -0.58 0.02 0.04 -0.04 2.03 1.47 1pyeA1 PRO 61 HG3 -0.37 0.06 0.06 -0.04 2.03 1.74 1pyeA1 PRO 61 HD2 -1.53 0.12 0.21 -0.04 3.68 2.44 1pyeA1 PRO 61 HD3 -0.45 0.14 0.12 -0.04 3.65 3.42 1pyeA1 ASN 62 H 0.35 0.06 -0.42 -0.55 8.53 7.98 1pyeA1 ASN 62 HA 0.03 0.31 0.97 -0.75 4.76 5.31 1pyeA1 ASN 62 HB2 0.19 -0.08 0.09 -0.04 2.88 3.04 1pyeA1 ASN 62 HB3 0.03 0.00 0.22 -0.04 2.79 3.01 1pyeA1 ASN 62 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 1pyeA1 ASN 62 HD22 0.00 0.49 0.18 -0.04 7.74 8.37 1pyeA1 ILE 63 H 0.06 0.55 -0.32 -0.55 8.25 8.00 1pyeA1 ILE 63 HA 0.15 0.08 0.96 -0.75 4.18 4.61 1pyeA1 ILE 63 HB 0.06 -0.03 0.14 -0.04 1.89 2.02 1pyeA1 ILE 63 HG12 0.30 0.00 -0.01 -0.04 1.49 1.74 1pyeA1 ILE 63 HG13 0.10 -0.21 -0.42 -0.04 1.21 0.65 1pyeA1 ILE 63 HG23 0.08 0.07 -0.07 -0.04 0.93 0.97 1pyeA1 ILE 63 HD13 0.17 0.03 -0.09 -0.04 0.88 0.95 1pyeA1 VAL 64 H 0.08 0.55 0.06 -0.55 8.24 8.38 1pyeA1 VAL 64 HA 0.03 -0.04 0.30 -0.75 4.13 3.67 1pyeA1 VAL 64 HB -0.05 -0.03 0.12 -0.04 2.12 2.11 1pyeA1 VAL 64 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1pyeA1 VAL 64 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.60 1pyeA1 LYS 65 H 0.07 0.03 0.19 -0.55 8.42 8.17 1pyeA1 LYS 65 HA 0.08 0.17 0.46 -0.75 4.32 4.27 1pyeA1 LYS 65 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 1pyeA1 LYS 65 HB3 0.06 -0.14 0.13 -0.04 1.79 1.80 1pyeA1 LYS 65 HG2 0.03 0.02 -0.50 -0.04 1.46 0.97 1pyeA1 LYS 65 HG3 0.02 0.08 -0.05 -0.04 1.46 1.46 1pyeA1 LYS 65 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1pyeA1 LYS 65 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.53 1pyeA1 LYS 65 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1pyeA1 LYS 65 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 1pyeA1 LEU 66 H 0.07 0.27 0.14 -0.55 8.37 8.31 1pyeA1 LEU 66 HA -0.27 0.05 0.67 -0.75 4.35 4.04 1pyeA1 LEU 66 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 1pyeA1 LEU 66 HB3 -0.04 0.05 0.11 -0.04 1.64 1.72 1pyeA1 LEU 66 HG -0.19 -0.03 -0.28 -0.04 1.64 1.10 1pyeA1 LEU 66 HD13 -0.81 0.02 -0.05 -0.04 0.93 0.04 1pyeA1 LEU 66 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 1pyeA1 LEU 67 H -0.11 0.53 0.37 -0.55 8.37 8.62 1pyeA1 LEU 67 HA -0.01 0.10 0.58 -0.75 4.35 4.27 1pyeA1 LEU 67 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.58 1pyeA1 LEU 67 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.51 1pyeA1 LEU 67 HG 0.05 0.06 -0.12 -0.04 1.64 1.59 1pyeA1 LEU 67 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.76 1pyeA1 LEU 67 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1pyeA1 ASP 68 H -0.13 0.41 0.24 -0.55 8.40 8.37 1pyeA1 ASP 68 HA -0.03 0.17 0.61 -0.75 4.63 4.63 1pyeA1 ASP 68 HB2 0.04 -0.08 -0.11 -0.04 2.71 2.52 1pyeA1 ASP 68 HB3 0.04 -0.01 -0.09 -0.04 2.70 2.59 1pyeA1 VAL 69 H -0.00 0.25 0.09 -0.55 8.24 8.03 1pyeA1 VAL 69 HA -0.03 0.23 0.96 -0.75 4.13 4.53 1pyeA1 VAL 69 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 1pyeA1 VAL 69 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1pyeA1 VAL 69 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1pyeA1 ILE 70 H 0.09 0.79 0.23 -0.55 8.25 8.81 1pyeA1 ILE 70 HA 0.10 0.14 0.96 -0.75 4.18 4.62 1pyeA1 ILE 70 HB 0.18 0.03 0.17 -0.04 1.89 2.23 1pyeA1 ILE 70 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 1pyeA1 ILE 70 HG13 0.11 -0.06 -0.24 -0.04 1.21 0.98 1pyeA1 ILE 70 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 1pyeA1 ILE 70 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 1pyeA1 HIS 71 H 0.17 0.22 0.09 -0.55 8.41 8.35 1pyeA1 HIS 71 HA 0.07 0.19 0.87 -0.75 4.63 5.00 1pyeA1 HIS 71 HB2 0.03 -0.00 -0.04 -0.04 3.26 3.21 1pyeA1 HIS 71 HB3 0.03 -0.02 0.14 -0.04 3.20 3.31 1pyeA1 HIS 71 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.87 1pyeA1 HIS 71 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 1pyeA1 THR 72 H 0.10 0.44 -0.04 -0.55 8.28 8.22 1pyeA1 THR 72 HA -0.13 0.04 0.50 -0.75 4.39 4.04 1pyeA1 THR 72 HB 0.02 0.05 0.03 -0.04 4.32 4.38 1pyeA1 THR 72 HG23 0.02 -0.03 -0.24 -0.04 1.22 0.93 1pyeA1 GLU 73 H -0.06 0.10 0.04 -0.55 8.60 8.14 1pyeA1 GLU 73 HA 0.01 0.32 1.04 -0.75 4.29 4.91 1pyeA1 GLU 73 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 1pyeA1 GLU 73 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 1pyeA1 GLU 73 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1pyeA1 GLU 73 HG3 -0.03 0.14 -0.04 -0.04 2.34 2.38 1pyeA1 LEU 76 HA 0.14 -0.01 0.42 -0.75 4.35 4.14 1pyeA1 LEU 76 HB2 0.06 -0.07 0.11 -0.04 1.64 1.69 1pyeA1 LEU 76 HB3 -0.05 0.03 0.16 -0.04 1.64 1.73 1pyeA1 LEU 76 HG -0.02 0.02 -0.34 -0.04 1.64 1.26 1pyeA1 LEU 76 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 1pyeA1 LEU 76 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 1pyeA1 TYR 77 H 0.27 0.62 0.33 -0.55 8.29 8.96 1pyeA1 TYR 77 HA 0.02 0.39 1.22 -0.75 4.56 5.44 1pyeA1 TYR 77 HB2 0.01 -0.12 0.08 -0.04 3.06 3.00 1pyeA1 TYR 77 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 1pyeA1 TYR 77 HD2 0.05 0.02 -0.02 -0.04 7.15 7.16 1pyeA1 TYR 77 HE2 0.05 -0.03 -0.04 -0.04 6.85 6.79 1pyeA1 LEU 78 H 0.07 0.67 0.36 -0.55 8.37 8.91 1pyeA1 LEU 78 HA -0.12 0.16 1.01 -0.75 4.35 4.65 1pyeA1 LEU 78 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 1pyeA1 LEU 78 HB3 -0.50 0.03 0.03 -0.04 1.64 1.15 1pyeA1 LEU 78 HG 0.02 0.07 -0.08 -0.04 1.64 1.61 1pyeA1 LEU 78 HD13 0.12 -0.00 -0.05 -0.04 0.93 0.96 1pyeA1 LEU 78 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 1pyeA1 VAL 79 H -0.22 0.75 0.32 -0.55 8.24 8.54 1pyeA1 VAL 79 HA -0.13 0.22 0.97 -0.75 4.13 4.44 1pyeA1 VAL 79 HB -0.06 -0.13 0.16 -0.04 2.12 2.04 1pyeA1 VAL 79 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.69 1pyeA1 VAL 79 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.59 1pyeA1 PHE 80 H 0.12 0.83 0.38 -0.55 8.34 9.12 1pyeA1 PHE 80 HA 0.02 0.18 1.16 -0.75 4.62 5.22 1pyeA1 PHE 80 HB2 0.02 -0.01 0.06 -0.04 3.15 3.18 1pyeA1 PHE 80 HB3 0.02 0.10 0.04 -0.04 3.06 3.18 1pyeA1 PHE 80 HD2 0.02 0.10 -0.27 -0.04 7.28 7.09 1pyeA1 PHE 80 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 1pyeA1 PHE 80 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1pyeA1 GLU 81 H 0.22 0.50 0.26 -0.55 8.60 9.04 1pyeA1 GLU 81 HA 0.12 0.06 0.54 -0.75 4.29 4.25 1pyeA1 GLU 81 HB2 0.08 0.02 0.09 -0.04 2.09 2.25 1pyeA1 GLU 81 HB3 0.09 0.04 0.17 -0.04 1.99 2.24 1pyeA1 GLU 81 HG2 0.10 -0.03 0.12 -0.04 2.34 2.48 1pyeA1 GLU 81 HG3 0.04 0.01 -0.32 -0.04 2.34 2.03 1pyeA1 PHE 82 H 0.22 0.20 0.21 -0.55 8.34 8.42 1pyeA1 PHE 82 HA -0.01 0.14 0.76 -0.75 4.62 4.76 1pyeA1 PHE 82 HB2 -0.01 -0.10 -0.24 -0.04 3.15 2.76 1pyeA1 PHE 82 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 1pyeA1 PHE 82 HD2 -0.14 -0.03 -0.21 -0.04 7.28 6.86 1pyeA1 PHE 82 HE2 -0.73 -0.04 -0.13 -0.04 7.38 6.44 1pyeA1 PHE 82 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.95 1pyeA1 LEU 83 H -0.54 0.25 0.13 -0.55 8.37 7.66 1pyeA1 LEU 83 HA -0.20 0.14 0.83 -0.75 4.35 4.37 1pyeA1 LEU 83 HB2 -0.23 0.00 -0.03 -0.04 1.64 1.34 1pyeA1 LEU 83 HB3 -0.17 0.12 -0.06 -0.04 1.64 1.49 1pyeA1 LEU 83 HG -0.07 0.03 -0.18 -0.04 1.64 1.38 1pyeA1 LEU 83 HD13 -0.08 -0.03 -0.36 -0.04 0.93 0.42 1pyeA1 LEU 83 HD23 -0.09 -0.00 -0.41 -0.04 0.89 0.35 1pyeA1 HIS 84 H 0.03 0.14 0.15 -0.55 8.41 8.18 1pyeA1 HIS 84 HA -0.41 0.16 0.46 -0.75 4.63 4.09 1pyeA1 HIS 84 HB2 -0.06 -0.01 0.08 -0.04 3.26 3.23 1pyeA1 HIS 84 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 1pyeA1 HIS 84 HD2 0.17 -0.02 0.00 -0.04 6.97 7.08 1pyeA1 HIS 84 HE1 0.21 0.03 -0.02 -0.04 7.75 7.93 1pyeA1 GLN 85 H -0.13 0.24 -0.13 -0.55 8.47 7.90 1pyeA1 GLN 85 HA -0.04 0.10 0.60 -0.75 4.36 4.26 1pyeA1 GLN 85 HB2 0.03 0.09 -0.53 -0.04 2.15 1.70 1pyeA1 GLN 85 HB3 -0.04 -0.04 -0.17 -0.04 2.02 1.73 1pyeA1 GLN 85 HG2 0.05 0.17 -0.07 -0.04 2.40 2.52 1pyeA1 GLN 85 HG3 0.05 -0.02 0.08 -0.04 2.39 2.46 1pyeA1 GLN 85 HE21 0.12 -0.05 -0.12 -0.04 6.97 6.87 1pyeA1 GLN 85 HE22 0.08 0.06 -0.12 -0.04 7.69 7.67 1pyeA1 ASP 86 H -0.03 0.11 0.18 -0.55 8.40 8.11 1pyeA1 ASP 86 HA -0.10 0.30 1.05 -0.75 4.63 5.13 1pyeA1 ASP 86 HB2 -0.07 0.09 0.22 -0.04 2.71 2.90 1pyeA1 ASP 86 HB3 -0.08 0.11 0.03 -0.04 2.70 2.73 1pyeA1 LEU 87 H -0.07 0.74 0.38 -0.55 8.37 8.87 1pyeA1 LEU 87 HA 0.09 0.07 0.38 -0.75 4.35 4.14 1pyeA1 LEU 87 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 1pyeA1 LEU 87 HB3 -0.05 0.04 0.23 -0.04 1.64 1.82 1pyeA1 LEU 87 HG 0.09 -0.05 -0.15 -0.04 1.64 1.48 1pyeA1 LEU 87 HD13 0.20 0.00 -0.04 -0.04 0.93 1.06 1pyeA1 LEU 87 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 1pyeA1 LYS 88 H -0.01 0.25 -0.27 -0.55 8.42 7.84 1pyeA1 LYS 88 HA 0.04 0.10 0.37 -0.75 4.32 4.07 1pyeA1 LYS 88 HB2 -0.02 -0.11 -0.11 -0.04 1.87 1.59 1pyeA1 LYS 88 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1pyeA1 LYS 88 HG2 0.03 0.03 -0.17 -0.04 1.46 1.31 1pyeA1 LYS 88 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1pyeA1 LYS 88 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1pyeA1 LYS 88 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 1pyeA1 LYS 88 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1pyeA1 LYS 88 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1pyeA1 LYS 89 H 0.04 0.12 -0.26 -0.55 8.42 7.76 1pyeA1 LYS 89 HA 0.04 0.08 0.42 -0.75 4.32 4.11 1pyeA1 LYS 89 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1pyeA1 LYS 89 HB3 0.06 0.07 0.09 -0.04 1.79 1.98 1pyeA1 LYS 89 HG2 0.08 0.02 -0.13 -0.04 1.46 1.40 1pyeA1 LYS 89 HG3 0.05 -0.00 0.07 -0.04 1.46 1.53 1pyeA1 LYS 89 HD2 0.04 -0.00 0.06 -0.04 1.69 1.74 1pyeA1 LYS 89 HD3 0.05 -0.01 0.05 -0.04 1.68 1.74 1pyeA1 LYS 89 HE2 0.07 0.03 0.02 -0.04 2.99 3.07 1pyeA1 LYS 89 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1pyeA1 PHE 90 H 0.20 0.25 -0.37 -0.55 8.34 7.86 1pyeA1 PHE 90 HA 0.03 0.07 0.44 -0.75 4.62 4.40 1pyeA1 PHE 90 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 1pyeA1 PHE 90 HB3 0.04 0.07 0.09 -0.04 3.06 3.21 1pyeA1 PHE 90 HD2 0.11 -0.01 -0.09 -0.04 7.28 7.25 1pyeA1 PHE 90 HE2 0.14 0.06 -0.11 -0.04 7.38 7.44 1pyeA1 PHE 90 HZ 0.07 -0.05 -0.06 -0.04 7.32 7.24 1pyeA1 MET 91 H 0.10 0.67 -0.04 -0.55 8.47 8.65 1pyeA1 MET 91 HA -0.12 0.06 0.35 -0.75 4.52 4.05 1pyeA1 MET 91 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 1pyeA1 MET 91 HB3 0.02 0.03 -0.08 -0.04 2.03 1.96 1pyeA1 MET 91 HG2 0.07 0.00 -0.02 -0.04 2.63 2.64 1pyeA1 MET 91 HG3 0.11 0.11 -0.02 -0.04 2.56 2.71 1pyeA1 MET 91 HE3 0.07 -0.04 -0.13 -0.04 2.10 1.96 1pyeA1 ASP 92 H 0.02 0.53 -0.15 -0.55 8.40 8.24 1pyeA1 ASP 92 HA -0.00 0.06 0.40 -0.75 4.63 4.33 1pyeA1 ASP 92 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1pyeA1 ASP 92 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1pyeA1 ALA 93 H -0.02 0.41 -0.34 -0.55 8.40 7.90 1pyeA1 ALA 93 HA -0.02 0.02 0.52 -0.75 4.34 4.10 1pyeA1 ALA 93 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 1pyeA1 SER 94 H -0.17 0.35 -0.60 -0.55 8.46 7.49 1pyeA1 SER 94 HA -0.14 0.11 0.86 -0.75 4.49 4.57 1pyeA1 SER 94 HB2 -0.29 0.03 -0.01 -0.04 3.95 3.65 1pyeA1 SER 94 HB3 -0.22 -0.00 -0.10 -0.04 3.93 3.56 1pyeA1 ALA 95 H -0.06 0.34 -0.29 -0.55 8.40 7.84 1pyeA1 ALA 95 HA -0.05 0.11 0.41 -0.75 4.34 4.06 1pyeA1 ALA 95 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.47 1pyeA1 LEU 96 H -0.04 0.07 -0.23 -0.55 8.37 7.62 1pyeA1 LEU 96 HA -0.03 0.13 0.52 -0.75 4.35 4.21 1pyeA1 LEU 96 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 1pyeA1 LEU 96 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 1pyeA1 LEU 96 HG -0.02 0.01 0.03 -0.04 1.64 1.61 1pyeA1 LEU 96 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1pyeA1 LEU 96 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1pyeA1 THR 97 H -0.05 0.02 -0.11 -0.55 8.28 7.59 1pyeA1 THR 97 HA -0.03 0.16 0.87 -0.75 4.39 4.64 1pyeA1 THR 97 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 1pyeA1 THR 97 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.05 1pyeA1 GLY 98 H -0.06 0.43 0.07 -0.55 8.43 8.32 1pyeA1 GLY 98 HA2 -0.06 0.07 0.34 -0.51 4.01 3.86 1pyeA1 GLY 98 HA3 -0.04 0.14 0.54 -0.51 4.01 4.15 1pyeA1 ILE 99 H -0.03 0.23 0.12 -0.55 8.25 8.02 1pyeA1 ILE 99 HA -0.05 0.10 0.61 -0.75 4.18 4.08 1pyeA1 ILE 99 HB 0.06 0.03 0.05 -0.04 1.89 2.00 1pyeA1 ILE 99 HG12 -0.25 0.02 -0.08 -0.04 1.49 1.13 1pyeA1 ILE 99 HG13 -0.09 0.03 0.00 -0.04 1.21 1.12 1pyeA1 ILE 99 HG23 0.14 0.01 -0.19 -0.04 0.93 0.84 1pyeA1 ILE 99 HD13 0.22 -0.02 -0.09 -0.04 0.88 0.95 1pyeA1 PRO 100 HA 0.00 0.09 0.42 -0.51 4.44 4.45 1pyeA1 PRO 100 HB2 -0.00 -0.15 0.07 -0.04 2.28 2.15 1pyeA1 PRO 100 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 1pyeA1 PRO 100 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1pyeA1 PRO 100 HG3 0.00 0.13 0.07 -0.04 2.03 2.20 1pyeA1 PRO 100 HD2 0.04 0.00 0.17 -0.04 3.68 3.85 1pyeA1 PRO 100 HD3 -0.00 0.31 0.29 -0.04 3.65 4.21 1pyeA1 LEU 101 H 0.02 0.18 0.19 -0.55 8.37 8.21 1pyeA1 LEU 101 HA 0.08 0.10 0.35 -0.75 4.35 4.12 1pyeA1 LEU 101 HB2 0.05 0.10 0.16 -0.04 1.64 1.91 1pyeA1 LEU 101 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1pyeA1 LEU 101 HG 0.04 -0.05 -0.18 -0.04 1.64 1.42 1pyeA1 LEU 101 HD13 0.25 0.00 0.05 -0.04 0.93 1.19 1pyeA1 LEU 101 HD23 0.09 -0.00 0.02 -0.04 0.89 0.95 1pyeA1 PRO 102 HA -0.06 0.07 0.43 -0.51 4.44 4.37 1pyeA1 PRO 102 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.19 1pyeA1 PRO 102 HB3 -0.05 0.06 0.05 -0.04 2.02 2.03 1pyeA1 PRO 102 HG2 -0.02 0.06 0.02 -0.04 2.03 2.05 1pyeA1 PRO 102 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1pyeA1 PRO 102 HD2 -0.01 0.06 -0.16 -0.04 3.68 3.53 1pyeA1 PRO 102 HD3 -0.01 0.07 0.10 -0.04 3.65 3.77 1pyeA1 LEU 103 H -0.04 0.34 -0.34 -0.55 8.37 7.78 1pyeA1 LEU 103 HA -0.20 0.12 0.54 -0.75 4.35 4.06 1pyeA1 LEU 103 HB2 -0.09 -0.04 -0.04 -0.04 1.64 1.42 1pyeA1 LEU 103 HB3 -0.06 0.15 -0.02 -0.04 1.64 1.66 1pyeA1 LEU 103 HG -0.71 -0.03 -0.22 -0.04 1.64 0.64 1pyeA1 LEU 103 HD13 -0.57 -0.01 -0.07 -0.04 0.93 0.24 1pyeA1 LEU 103 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.80 1pyeA1 ILE 104 H 0.02 0.46 -0.14 -0.55 8.25 8.04 1pyeA1 ILE 104 HA 0.16 0.02 0.40 -0.75 4.18 4.00 1pyeA1 ILE 104 HB 0.17 0.05 0.12 -0.04 1.89 2.18 1pyeA1 ILE 104 HG12 0.17 -0.07 -0.09 -0.04 1.49 1.45 1pyeA1 ILE 104 HG13 0.09 0.08 -0.27 -0.04 1.21 1.07 1pyeA1 ILE 104 HG23 0.37 -0.01 -0.17 -0.04 0.93 1.07 1pyeA1 ILE 104 HD13 0.10 0.02 -0.19 -0.04 0.88 0.76 1pyeA1 LYS 105 H 0.06 0.73 -0.08 -0.55 8.42 8.58 1pyeA1 LYS 105 HA 0.23 -0.02 0.38 -0.75 4.32 4.16 1pyeA1 LYS 105 HB2 -0.19 -0.02 0.07 -0.04 1.87 1.69 1pyeA1 LYS 105 HB3 -0.09 0.12 0.12 -0.04 1.79 1.90 1pyeA1 LYS 105 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 1pyeA1 LYS 105 HG3 -0.42 -0.07 -0.05 -0.04 1.46 0.88 1pyeA1 LYS 105 HD2 -0.29 0.01 -0.09 -0.04 1.69 1.28 1pyeA1 LYS 105 HD3 -0.47 0.06 -0.05 -0.04 1.68 1.17 1pyeA1 LYS 105 HE2 -2.54 -0.08 -0.04 -0.04 2.99 0.29 1pyeA1 LYS 105 HE3 -0.60 -0.02 -0.04 -0.04 2.99 2.28 1pyeA1 SER 106 H -0.02 0.36 -0.28 -0.55 8.46 7.98 1pyeA1 SER 106 HA 0.07 0.02 0.49 -0.75 4.49 4.31 1pyeA1 SER 106 HB2 -0.05 0.24 0.32 -0.04 3.95 4.42 1pyeA1 SER 106 HB3 -0.14 0.02 0.24 -0.04 3.93 4.00 1pyeA1 TYR 107 H 0.07 0.62 -0.15 -0.55 8.29 8.28 1pyeA1 TYR 107 HA 0.03 0.03 0.49 -0.75 4.56 4.36 1pyeA1 TYR 107 HB2 0.09 0.14 0.16 -0.04 3.06 3.40 1pyeA1 TYR 107 HB3 0.04 -0.10 -0.07 -0.04 2.98 2.81 1pyeA1 TYR 107 HD2 0.07 -0.02 -0.11 -0.04 7.15 7.04 1pyeA1 TYR 107 HE2 0.03 0.04 -0.24 -0.04 6.85 6.64 1pyeA1 LEU 108 H 0.21 0.64 -0.12 -0.55 8.37 8.56 1pyeA1 LEU 108 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1pyeA1 LEU 108 HB2 -0.02 0.05 0.05 -0.04 1.64 1.68 1pyeA1 LEU 108 HB3 0.25 0.10 0.08 -0.04 1.64 2.04 1pyeA1 LEU 108 HG 0.17 -0.02 -0.21 -0.04 1.64 1.54 1pyeA1 LEU 108 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1pyeA1 LEU 108 HD23 -0.95 -0.01 -0.08 -0.04 0.89 -0.19 1pyeA1 PHE 109 H 0.23 0.56 -0.25 -0.55 8.34 8.33 1pyeA1 PHE 109 HA -0.72 -0.01 0.37 -0.75 4.62 3.51 1pyeA1 PHE 109 HB2 -0.31 0.12 0.15 -0.04 3.15 3.08 1pyeA1 PHE 109 HB3 -0.14 0.12 0.18 -0.04 3.06 3.18 1pyeA1 PHE 109 HD2 -1.04 -0.00 -0.03 -0.04 7.28 6.17 1pyeA1 PHE 109 HE2 -0.15 0.08 0.02 -0.04 7.38 7.29 1pyeA1 PHE 109 HZ -0.07 -0.01 -0.00 -0.04 7.32 7.20 1pyeA1 GLN 110 H 0.11 0.63 -0.08 -0.55 8.47 8.59 1pyeA1 GLN 110 HA -0.11 -0.01 0.46 -0.75 4.36 3.96 1pyeA1 GLN 110 HB2 0.07 0.10 0.20 -0.04 2.15 2.48 1pyeA1 GLN 110 HB3 0.02 -0.03 0.08 -0.04 2.02 2.06 1pyeA1 GLN 110 HG2 0.09 -0.09 0.06 -0.04 2.40 2.41 1pyeA1 GLN 110 HG3 0.16 0.27 0.16 -0.04 2.39 2.94 1pyeA1 GLN 110 HE21 0.17 0.51 0.14 -0.04 6.97 7.75 1pyeA1 GLN 110 HE22 0.16 0.02 -0.08 -0.04 7.69 7.75 1pyeA1 LEU 111 H -0.02 0.67 -0.14 -0.55 8.37 8.34 1pyeA1 LEU 111 HA -0.07 0.03 0.49 -0.75 4.35 4.04 1pyeA1 LEU 111 HB2 -0.04 0.12 0.09 -0.04 1.64 1.76 1pyeA1 LEU 111 HB3 -0.08 -0.11 -0.00 -0.04 1.64 1.41 1pyeA1 LEU 111 HG -0.04 0.25 0.03 -0.04 1.64 1.85 1pyeA1 LEU 111 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.65 1pyeA1 LEU 111 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.56 1pyeA1 LEU 112 H -0.15 0.60 -0.27 -0.55 8.37 8.01 1pyeA1 LEU 112 HA -0.11 -0.06 0.43 -0.75 4.35 3.85 1pyeA1 LEU 112 HB2 -0.32 0.22 0.16 -0.04 1.64 1.65 1pyeA1 LEU 112 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.40 1pyeA1 LEU 112 HG -0.06 0.12 0.02 -0.04 1.64 1.68 1pyeA1 LEU 112 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.75 1pyeA1 LEU 112 HD23 -0.01 -0.04 -0.00 -0.04 0.89 0.80 1pyeA1 GLN 113 H -0.27 0.48 -0.21 -0.55 8.47 7.91 1pyeA1 GLN 113 HA -0.18 0.00 0.44 -0.75 4.36 3.86 1pyeA1 GLN 113 HB2 -0.10 0.19 0.21 -0.04 2.15 2.40 1pyeA1 GLN 113 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1pyeA1 GLN 113 HG2 -0.39 -0.06 0.03 -0.04 2.40 1.94 1pyeA1 GLN 113 HG3 -0.71 0.30 0.08 -0.04 2.39 2.03 1pyeA1 GLN 113 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1pyeA1 GLN 113 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 1pyeA1 GLY 114 H -0.12 0.58 -0.13 -0.55 8.43 8.21 1pyeA1 GLY 114 HA2 -0.51 -0.03 0.35 -0.51 4.01 3.31 1pyeA1 GLY 114 HA3 -0.10 0.14 0.29 -0.51 4.01 3.83 1pyeA1 LEU 115 H -0.15 0.60 -0.17 -0.55 8.37 8.10 1pyeA1 LEU 115 HA -0.27 0.01 0.50 -0.75 4.35 3.84 1pyeA1 LEU 115 HB2 -0.19 0.11 0.16 -0.04 1.64 1.67 1pyeA1 LEU 115 HB3 -0.58 -0.12 0.02 -0.04 1.64 0.92 1pyeA1 LEU 115 HG -0.13 0.28 0.04 -0.04 1.64 1.79 1pyeA1 LEU 115 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1pyeA1 LEU 115 HD23 -0.15 -0.03 -0.01 -0.04 0.89 0.66 1pyeA1 ALA 116 H -0.13 0.80 -0.10 -0.55 8.40 8.42 1pyeA1 ALA 116 HA -0.00 -0.16 0.37 -0.75 4.34 3.80 1pyeA1 ALA 116 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1pyeA1 PHE 117 H -0.02 0.52 -0.38 -0.55 8.34 7.91 1pyeA1 PHE 117 HA 0.03 0.01 0.39 -0.75 4.62 4.29 1pyeA1 PHE 117 HB2 -0.38 -0.01 0.08 -0.04 3.15 2.80 1pyeA1 PHE 117 HB3 -0.44 0.15 0.15 -0.04 3.06 2.88 1pyeA1 PHE 117 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.12 1pyeA1 PHE 117 HE2 -0.03 -0.03 -0.19 -0.04 7.38 7.09 1pyeA1 PHE 117 HZ -0.20 0.01 -0.02 -0.04 7.32 7.07 1pyeA1 CYS 118 H 0.06 0.60 0.05 -0.55 8.50 8.65 1pyeA1 CYS 118 HA -0.06 0.04 0.40 -0.75 4.58 4.21 1pyeA1 CYS 118 HB2 0.03 -0.06 0.20 -0.04 2.97 3.10 1pyeA1 CYS 118 HB3 0.27 0.07 -0.09 -0.04 2.97 3.18 1pyeA1 HIS 119 H -0.01 0.84 0.03 -0.55 8.41 8.73 1pyeA1 HIS 119 HA 0.04 0.04 0.51 -0.75 4.63 4.47 1pyeA1 HIS 119 HB2 0.03 0.10 0.10 -0.04 3.26 3.44 1pyeA1 HIS 119 HB3 0.03 -0.12 0.07 -0.04 3.20 3.14 1pyeA1 HIS 119 HD2 0.10 0.42 0.09 -0.04 6.97 7.53 1pyeA1 HIS 119 HE1 0.06 -0.01 0.06 -0.04 7.75 7.82 1pyeA1 SER 120 H 0.03 0.47 -0.37 -0.55 8.46 8.04 1pyeA1 SER 120 HA -0.03 -0.03 0.51 -0.75 4.49 4.19 1pyeA1 SER 120 HB2 -0.02 0.07 0.18 -0.04 3.95 4.15 1pyeA1 SER 120 HB3 -0.12 0.15 0.13 -0.04 3.93 4.06 1pyeA1 HIS 121 H 0.05 0.43 -0.35 -0.55 8.41 7.99 1pyeA1 HIS 121 HA -0.10 0.11 0.73 -0.75 4.63 4.62 1pyeA1 HIS 121 HB2 -0.21 0.10 0.13 -0.04 3.26 3.23 1pyeA1 HIS 121 HB3 -0.12 -0.05 0.16 -0.04 3.20 3.14 1pyeA1 HIS 121 HD2 -0.10 -0.03 0.00 -0.04 6.97 6.79 1pyeA1 HIS 121 HE1 -0.54 -0.05 -0.01 -0.04 7.75 7.10 1pyeA1 ARG 122 H 0.02 0.36 -0.59 -0.55 8.46 7.71 1pyeA1 ARG 122 HA 0.03 -0.01 0.29 -0.75 4.34 3.89 1pyeA1 ARG 122 HB2 0.01 0.20 -0.07 -0.04 1.90 2.00 1pyeA1 ARG 122 HB3 0.01 -0.09 0.19 -0.04 1.80 1.87 1pyeA1 ARG 122 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1pyeA1 ARG 122 HG3 -0.02 0.10 -0.19 -0.04 1.67 1.51 1pyeA1 ARG 122 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1pyeA1 ARG 122 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1pyeA1 VAL 123 H 0.12 0.48 -0.15 -0.55 8.24 8.14 1pyeA1 VAL 123 HA 0.09 0.16 0.88 -0.75 4.13 4.50 1pyeA1 VAL 123 HB 0.09 0.00 0.00 -0.04 2.12 2.18 1pyeA1 VAL 123 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 1pyeA1 VAL 123 HG23 0.02 0.06 -0.16 -0.04 0.95 0.83 1pyeA1 LEU 124 H 0.15 0.24 0.09 -0.55 8.37 8.31 1pyeA1 LEU 124 HA 0.32 0.14 0.87 -0.75 4.35 4.92 1pyeA1 LEU 124 HB2 0.18 0.07 -0.20 -0.04 1.64 1.64 1pyeA1 LEU 124 HB3 0.17 -0.13 0.00 -0.04 1.64 1.64 1pyeA1 LEU 124 HG 0.10 0.10 -0.10 -0.04 1.64 1.69 1pyeA1 LEU 124 HD13 0.16 0.02 -0.30 -0.04 0.93 0.77 1pyeA1 LEU 124 HD23 0.01 -0.04 -0.38 -0.04 0.89 0.43 1pyeA1 HIS 125 H 0.27 0.05 0.13 -0.55 8.41 8.31 1pyeA1 HIS 125 HA -0.04 0.20 0.65 -0.75 4.63 4.68 1pyeA1 HIS 125 HB2 -0.42 0.08 0.04 -0.04 3.26 2.92 1pyeA1 HIS 125 HB3 -0.11 -0.12 0.13 -0.04 3.20 3.05 1pyeA1 HIS 125 HD2 -1.46 -0.01 -0.14 -0.04 6.97 5.31 1pyeA1 HIS 125 HE1 -0.14 0.24 -0.12 -0.04 7.75 7.69 1pyeA1 ARG 126 H 0.20 -0.02 0.02 -0.55 8.46 8.12 1pyeA1 ARG 126 HA 0.13 -0.05 0.27 -0.75 4.34 3.94 1pyeA1 ARG 126 HB2 0.10 0.32 0.19 -0.04 1.90 2.47 1pyeA1 ARG 126 HB3 0.14 -0.01 0.05 -0.04 1.80 1.95 1pyeA1 ARG 126 HG2 0.34 -0.04 -0.15 -0.04 1.67 1.79 1pyeA1 ARG 126 HG3 0.18 -0.15 -0.72 -0.04 1.67 0.93 1pyeA1 ARG 126 HD2 0.11 0.11 -0.13 -0.04 3.22 3.28 1pyeA1 ARG 126 HD3 0.21 -0.01 -0.08 -0.04 3.22 3.29 1pyeA1 ASP 127 H 0.63 0.11 -0.64 -0.55 8.40 7.95 1pyeA1 ASP 127 HA 0.10 0.18 0.62 -0.75 4.63 4.77 1pyeA1 ASP 127 HB2 0.08 0.04 -0.21 -0.04 2.71 2.58 1pyeA1 ASP 127 HB3 0.13 0.07 0.08 -0.04 2.70 2.94 1pyeA1 LEU 128 H -0.05 0.03 -0.08 -0.55 8.37 7.72 1pyeA1 LEU 128 HA -0.54 0.14 0.47 -0.75 4.35 3.67 1pyeA1 LEU 128 HB2 -0.13 -0.01 0.04 -0.04 1.64 1.49 1pyeA1 LEU 128 HB3 -0.28 0.04 -0.09 -0.04 1.64 1.27 1pyeA1 LEU 128 HG -0.43 -0.18 0.01 -0.04 1.64 0.99 1pyeA1 LEU 128 HD13 -0.14 0.02 0.03 -0.04 0.93 0.81 1pyeA1 LEU 128 HD23 -0.96 0.04 -0.04 -0.04 0.89 -0.11 1pyeA1 LYS 129 H -0.30 0.32 0.21 -0.55 8.42 8.10 1pyeA1 LYS 129 HA -0.89 0.15 0.42 -0.75 4.32 3.24 1pyeA1 LYS 129 HB2 -0.34 -0.06 0.09 -0.04 1.87 1.52 1pyeA1 LYS 129 HB3 -0.24 0.17 -0.07 -0.04 1.79 1.60 1pyeA1 LYS 129 HG2 -0.14 0.14 -0.06 -0.04 1.46 1.35 1pyeA1 LYS 129 HG3 -0.15 -0.21 -0.10 -0.04 1.46 0.96 1pyeA1 LYS 129 HD2 -0.08 -0.07 -0.02 -0.04 1.69 1.49 1pyeA1 LYS 129 HD3 -0.03 0.09 -0.12 -0.04 1.68 1.57 1pyeA1 LYS 129 HE2 -0.03 0.13 -0.01 -0.04 2.99 3.04 1pyeA1 LYS 129 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1pyeA1 PRO 130 HA -0.13 0.11 0.45 -0.51 4.44 4.35 1pyeA1 PRO 130 HB2 -0.04 0.00 0.06 -0.04 2.28 2.26 1pyeA1 PRO 130 HB3 -0.01 0.05 -0.06 -0.04 2.02 1.95 1pyeA1 PRO 130 HG2 0.08 0.10 0.02 -0.04 2.03 2.19 1pyeA1 PRO 130 HG3 -0.08 0.10 0.02 -0.04 2.03 2.03 1pyeA1 PRO 130 HD2 -0.38 0.12 0.17 -0.04 3.68 3.55 1pyeA1 PRO 130 HD3 -1.05 0.19 0.12 -0.04 3.65 2.87 1pyeA1 GLN 131 H -0.13 0.17 -0.21 -0.55 8.47 7.76 1pyeA1 GLN 131 HA -0.07 -0.07 0.48 -0.75 4.36 3.95 1pyeA1 GLN 131 HB2 -0.07 0.10 0.04 -0.04 2.15 2.18 1pyeA1 GLN 131 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.97 1pyeA1 GLN 131 HG2 -0.11 -0.02 -0.09 -0.04 2.40 2.13 1pyeA1 GLN 131 HG3 -0.09 0.11 -0.06 -0.04 2.39 2.32 1pyeA1 GLN 131 HE21 -0.16 -0.01 0.02 -0.04 6.97 6.78 1pyeA1 GLN 131 HE22 -0.11 0.08 0.01 -0.04 7.69 7.63 1pyeA1 ASN 132 H -0.15 0.39 -0.38 -0.55 8.53 7.84 1pyeA1 ASN 132 HA -0.10 0.21 0.82 -0.75 4.76 4.93 1pyeA1 ASN 132 HB2 -0.19 -0.11 0.13 -0.04 2.88 2.67 1pyeA1 ASN 132 HB3 -0.08 0.15 0.20 -0.04 2.79 3.02 1pyeA1 ASN 132 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.89 1pyeA1 ASN 132 HD22 -0.07 0.02 -0.16 -0.04 7.74 7.49 1pyeA1 LEU 133 H -0.14 0.36 -0.13 -0.55 8.37 7.91 1pyeA1 LEU 133 HA -0.15 0.34 1.06 -0.75 4.35 4.86 1pyeA1 LEU 133 HB2 -0.15 -0.10 0.20 -0.04 1.64 1.55 1pyeA1 LEU 133 HB3 -0.18 0.04 0.02 -0.04 1.64 1.47 1pyeA1 LEU 133 HG -0.19 0.09 -0.12 -0.04 1.64 1.37 1pyeA1 LEU 133 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1pyeA1 LEU 133 HD23 -0.20 0.03 -0.13 -0.04 0.89 0.55 1pyeA1 LEU 134 H -0.13 0.57 0.25 -0.55 8.37 8.51 1pyeA1 LEU 134 HA -0.14 0.19 1.14 -0.75 4.35 4.78 1pyeA1 LEU 134 HB2 -0.13 -0.05 -0.03 -0.04 1.64 1.39 1pyeA1 LEU 134 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 1pyeA1 LEU 134 HG -0.13 -0.01 -0.33 -0.04 1.64 1.13 1pyeA1 LEU 134 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1pyeA1 LEU 134 HD23 -0.13 0.02 -0.26 -0.04 0.89 0.48 1pyeA1 ILE 135 H -0.16 0.67 0.30 -0.55 8.25 8.51 1pyeA1 ILE 135 HA -0.19 0.33 1.06 -0.75 4.18 4.64 1pyeA1 ILE 135 HB -0.23 0.09 0.04 -0.04 1.89 1.75 1pyeA1 ILE 135 HG12 -0.19 0.05 -0.20 -0.04 1.49 1.11 1pyeA1 ILE 135 HG13 -0.19 -0.08 -0.28 -0.04 1.21 0.62 1pyeA1 ILE 135 HG23 -0.51 -0.01 -0.24 -0.04 0.93 0.13 1pyeA1 ILE 135 HD13 -0.55 -0.00 -0.21 -0.04 0.88 0.07 1pyeA1 ASN 136 H -0.08 0.44 0.23 -0.55 8.53 8.58 1pyeA1 ASN 136 HA -0.06 0.18 0.87 -0.75 4.76 5.00 1pyeA1 ASN 136 HB2 -0.02 -0.08 0.21 -0.04 2.88 2.95 1pyeA1 ASN 136 HB3 -0.03 0.10 -0.05 -0.04 2.79 2.77 1pyeA1 ASN 136 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1pyeA1 ASN 136 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.69 1pyeA1 THR 137 H -0.06 0.16 0.15 -0.55 8.28 7.98 1pyeA1 THR 137 HA -0.07 0.16 0.45 -0.75 4.39 4.17 1pyeA1 THR 137 HB -0.07 0.07 0.12 -0.04 4.32 4.40 1pyeA1 THR 137 HG23 -0.11 -0.00 0.05 -0.04 1.22 1.11 1pyeA1 GLU 138 H -0.03 -0.04 -0.33 -0.55 8.60 7.66 1pyeA1 GLU 138 HA -0.03 0.27 0.81 -0.75 4.29 4.58 1pyeA1 GLU 138 HB2 -0.01 -0.07 0.03 -0.04 2.09 1.99 1pyeA1 GLU 138 HB3 -0.01 0.07 0.12 -0.04 1.99 2.12 1pyeA1 GLU 138 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.33 1pyeA1 GLU 138 HG3 -0.02 -0.12 -0.09 -0.04 2.34 2.07 1pyeA1 GLY 139 H -0.01 0.25 -0.24 -0.55 8.43 7.89 1pyeA1 GLY 139 HA2 0.05 0.03 0.31 -0.51 4.01 3.90 1pyeA1 GLY 139 HA3 0.01 0.33 0.70 -0.51 4.01 4.54 1pyeA1 ALA 140 H 0.01 -0.13 -0.12 -0.55 8.40 7.62 1pyeA1 ALA 140 HA 0.07 0.22 0.72 -0.75 4.34 4.59 1pyeA1 ALA 140 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1pyeA1 ILE 141 H -0.01 0.31 0.21 -0.55 8.25 8.21 1pyeA1 ILE 141 HA -0.22 0.29 0.79 -0.75 4.18 4.28 1pyeA1 ILE 141 HB -0.79 0.03 -0.15 -0.04 1.89 0.94 1pyeA1 ILE 141 HG12 -0.24 -0.01 -0.15 -0.04 1.49 1.05 1pyeA1 ILE 141 HG13 -0.36 0.06 -0.18 -0.04 1.21 0.69 1pyeA1 ILE 141 HG23 -0.06 -0.01 -0.01 -0.04 0.93 0.82 1pyeA1 ILE 141 HD13 -0.60 -0.02 -0.12 -0.04 0.88 0.10 1pyeA1 LYS 142 H -0.14 0.52 0.27 -0.55 8.42 8.52 1pyeA1 LYS 142 HA -0.03 0.28 0.80 -0.75 4.32 4.62 1pyeA1 LYS 142 HB2 -0.05 -0.07 -0.20 -0.04 1.87 1.51 1pyeA1 LYS 142 HB3 0.01 -0.07 -0.52 -0.04 1.79 1.16 1pyeA1 LYS 142 HG2 -0.02 0.20 -0.28 -0.04 1.46 1.32 1pyeA1 LYS 142 HG3 -0.06 -0.08 -0.52 -0.04 1.46 0.76 1pyeA1 LYS 142 HD2 -0.02 -0.10 -0.26 -0.04 1.69 1.26 1pyeA1 LYS 142 HD3 -0.01 0.08 -0.39 -0.04 1.68 1.33 1pyeA1 LYS 142 HE2 -0.03 0.13 -0.06 -0.04 2.99 2.99 1pyeA1 LYS 142 HE3 -0.03 -0.12 -0.18 -0.04 2.99 2.62 1pyeA1 LEU 143 H 0.03 0.69 0.33 -0.55 8.37 8.88 1pyeA1 LEU 143 HA -0.10 0.10 0.72 -0.75 4.35 4.32 1pyeA1 LEU 143 HB2 0.22 -0.01 0.23 -0.04 1.64 2.05 1pyeA1 LEU 143 HB3 -0.16 0.01 0.03 -0.04 1.64 1.48 1pyeA1 LEU 143 HG -0.06 0.01 0.08 -0.04 1.64 1.63 1pyeA1 LEU 143 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1pyeA1 LEU 143 HD23 -0.23 -0.01 -0.01 -0.04 0.89 0.60 1pyeA1 ALA 144 H -0.06 0.62 0.39 -0.55 8.40 8.80 1pyeA1 ALA 144 HA 0.03 0.14 0.92 -0.75 4.34 4.67 1pyeA1 ALA 144 HB3 -0.16 -0.00 -0.01 -0.04 1.41 1.20 1pyeA1 ASP 145 H -0.24 0.12 0.09 -0.55 8.40 7.82 1pyeA1 ASP 145 HA -0.02 0.03 0.32 -0.75 4.63 4.22 1pyeA1 ASP 145 HB2 -0.10 -0.04 -0.11 -0.04 2.71 2.42 1pyeA1 ASP 145 HB3 -0.01 0.09 0.02 -0.04 2.70 2.77 1pyeA1 PHE 146 H 0.38 0.06 -0.15 -0.55 8.34 8.08 1pyeA1 PHE 146 HA -1.08 0.07 0.19 -0.75 4.62 3.04 1pyeA1 PHE 146 HB2 -0.06 -0.02 0.04 -0.04 3.15 3.07 1pyeA1 PHE 146 HB3 -0.15 0.10 0.07 -0.04 3.06 3.04 1pyeA1 PHE 146 HD2 -0.00 -0.00 -0.22 -0.04 7.28 7.01 1pyeA1 PHE 146 HE2 0.08 0.05 -0.18 -0.04 7.38 7.28 1pyeA1 PHE 146 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.29 1pyeA1 VAL 163 HA -0.03 -0.05 0.16 -0.75 4.13 3.45 1pyeA1 VAL 163 HB -0.02 -0.05 0.04 -0.04 2.12 2.04 1pyeA1 VAL 163 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1pyeA1 VAL 163 HG23 -0.04 0.02 -0.27 -0.04 0.95 0.62 1pyeA1 VAL 164 H -0.03 0.06 0.06 -0.55 8.24 7.78 1pyeA1 VAL 164 HA -0.06 0.07 0.56 -0.75 4.13 3.95 1pyeA1 VAL 164 HB -0.02 0.08 -0.05 -0.04 2.12 2.09 1pyeA1 VAL 164 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1pyeA1 VAL 164 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.88 1pyeA1 THR 165 H -0.12 0.12 0.21 -0.55 8.28 7.94 1pyeA1 THR 165 HA -0.25 0.12 0.51 -0.75 4.39 4.02 1pyeA1 THR 165 HB -0.75 -0.13 0.09 -0.04 4.32 3.49 1pyeA1 THR 165 HG23 -0.46 0.04 0.07 -0.04 1.22 0.84 1pyeA1 LEU 166 H 0.01 0.23 0.17 -0.55 8.37 8.23 1pyeA1 LEU 166 HA 0.07 0.21 0.76 -0.75 4.35 4.65 1pyeA1 LEU 166 HB2 0.15 0.04 -0.06 -0.04 1.64 1.73 1pyeA1 LEU 166 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 1pyeA1 LEU 166 HG 0.02 0.16 -0.17 -0.04 1.64 1.62 1pyeA1 LEU 166 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 1pyeA1 LEU 166 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1pyeA1 TRP 167 H 0.12 0.04 -0.03 -0.55 7.97 7.56 1pyeA1 TRP 167 HA -0.12 0.23 0.45 -0.75 4.62 4.42 1pyeA1 TRP 167 HB2 -0.68 -0.04 0.01 -0.04 3.23 2.47 1pyeA1 TRP 167 HB3 -0.64 -0.03 -0.02 -0.04 3.23 2.50 1pyeA1 TRP 167 HD1 -0.06 -0.10 0.09 -0.04 7.22 7.11 1pyeA1 TRP 167 HE1 -0.03 0.27 -0.15 -0.04 10.20 10.24 1pyeA1 TRP 167 HE3 -0.06 -0.03 -0.04 -0.04 7.59 7.41 1pyeA1 TRP 167 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.40 1pyeA1 TRP 167 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.10 1pyeA1 TRP 167 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1pyeA1 TYR 168 H 0.24 0.06 -0.49 -0.55 8.29 7.54 1pyeA1 TYR 168 HA 0.34 0.24 0.92 -0.75 4.56 5.31 1pyeA1 TYR 168 HB2 0.12 0.11 0.01 -0.04 3.06 3.26 1pyeA1 TYR 168 HB3 0.15 -0.05 0.17 -0.04 2.98 3.21 1pyeA1 TYR 168 HD2 0.09 0.07 -0.06 -0.04 7.15 7.20 1pyeA1 TYR 168 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.76 1pyeA1 ARG 169 H 0.20 0.49 -0.15 -0.55 8.46 8.44 1pyeA1 ARG 169 HA 0.10 0.03 0.62 -0.75 4.34 4.33 1pyeA1 ARG 169 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 1pyeA1 ARG 169 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 1pyeA1 ARG 169 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1pyeA1 ARG 169 HG3 0.07 -0.01 0.02 -0.04 1.67 1.71 1pyeA1 ARG 169 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1pyeA1 ARG 169 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1pyeA1 ALA 170 H -0.12 0.08 0.24 -0.55 8.40 8.05 1pyeA1 ALA 170 HA -1.82 0.22 0.44 -0.75 4.34 2.43 1pyeA1 ALA 170 HB3 -0.25 -0.00 0.17 -0.04 1.41 1.28 1pyeA1 PRO 171 HA -0.13 0.09 0.41 -0.51 4.44 4.30 1pyeA1 PRO 171 HB2 0.43 0.02 0.01 -0.04 2.28 2.70 1pyeA1 PRO 171 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 1pyeA1 PRO 171 HG2 -0.33 0.01 0.12 -0.04 2.03 1.80 1pyeA1 PRO 171 HG3 -0.50 0.14 0.07 -0.04 2.03 1.69 1pyeA1 PRO 171 HD2 -1.37 0.07 0.22 -0.04 3.68 2.56 1pyeA1 PRO 171 HD3 -2.87 0.24 0.18 -0.04 3.65 1.17 1pyeA1 GLU 172 H -0.02 0.18 -0.14 -0.55 8.60 8.08 1pyeA1 GLU 172 HA 0.37 0.11 0.36 -0.75 4.29 4.38 1pyeA1 GLU 172 HB2 0.29 -0.01 0.03 -0.04 2.09 2.35 1pyeA1 GLU 172 HB3 0.48 0.10 0.09 -0.04 1.99 2.61 1pyeA1 GLU 172 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.20 1pyeA1 GLU 172 HG3 0.16 -0.06 -0.04 -0.04 2.34 2.36 1pyeA1 ILE 173 H -0.11 0.20 -0.36 -0.55 8.25 7.43 1pyeA1 ILE 173 HA -0.02 0.16 0.49 -0.75 4.18 4.06 1pyeA1 ILE 173 HB -0.17 0.13 0.08 -0.04 1.89 1.89 1pyeA1 ILE 173 HG12 -1.02 0.03 0.02 -0.04 1.49 0.48 1pyeA1 ILE 173 HG13 -0.34 -0.14 0.05 -0.04 1.21 0.74 1pyeA1 ILE 173 HG23 -0.13 0.02 -0.06 -0.04 0.93 0.73 1pyeA1 ILE 173 HD13 -0.40 -0.02 0.08 -0.04 0.88 0.50 1pyeA1 LEU 174 H -0.06 0.35 -0.13 -0.55 8.37 7.98 1pyeA1 LEU 174 HA -0.02 0.03 0.40 -0.75 4.35 3.99 1pyeA1 LEU 174 HB2 -0.04 0.10 0.08 -0.04 1.64 1.73 1pyeA1 LEU 174 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.55 1pyeA1 LEU 174 HG -0.10 0.16 -0.10 -0.04 1.64 1.56 1pyeA1 LEU 174 HD13 -0.12 0.00 -0.11 -0.04 0.93 0.67 1pyeA1 LEU 174 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 1pyeA1 LEU 175 H 0.07 0.38 -0.37 -0.55 8.37 7.90 1pyeA1 LEU 175 HA 0.10 0.15 0.54 -0.75 4.35 4.39 1pyeA1 LEU 175 HB2 0.07 0.01 0.05 -0.04 1.64 1.72 1pyeA1 LEU 175 HB3 0.05 -0.10 0.05 -0.04 1.64 1.60 1pyeA1 LEU 175 HG 0.17 0.11 -0.06 -0.04 1.64 1.81 1pyeA1 LEU 175 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1pyeA1 LEU 175 HD23 0.32 0.01 -0.17 -0.04 0.89 1.00 1pyeA1 GLY 176 H 0.04 0.44 -0.60 -0.55 8.43 7.77 1pyeA1 GLY 176 HA2 0.03 0.08 0.23 -0.51 4.01 3.84 1pyeA1 GLY 176 HA3 0.03 0.02 0.51 -0.51 4.01 4.06 1pyeA1 CYS 177 H 0.09 0.56 0.04 -0.55 8.50 8.63 1pyeA1 CYS 177 HA 0.05 0.02 0.50 -0.75 4.58 4.40 1pyeA1 CYS 177 HB2 0.14 0.03 0.06 -0.04 2.97 3.15 1pyeA1 CYS 177 HB3 0.20 -0.01 -0.05 -0.04 2.97 3.07 1pyeA1 LYS 178 H -0.08 0.13 0.22 -0.55 8.42 8.13 1pyeA1 LYS 178 HA -0.13 0.17 0.61 -0.75 4.32 4.22 1pyeA1 LYS 178 HB2 -0.63 -0.05 0.11 -0.04 1.87 1.27 1pyeA1 LYS 178 HB3 -0.63 -0.00 0.05 -0.04 1.79 1.17 1pyeA1 LYS 178 HG2 -0.14 0.01 0.02 -0.04 1.46 1.31 1pyeA1 LYS 178 HG3 -0.11 0.16 0.10 -0.04 1.46 1.56 1pyeA1 LYS 178 HD2 -0.14 -0.02 0.06 -0.04 1.69 1.55 1pyeA1 LYS 178 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.44 1pyeA1 LYS 178 HE2 -0.05 0.06 0.05 -0.04 2.99 3.02 1pyeA1 LYS 178 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 1pyeA1 TYR 179 H -0.06 0.04 -0.10 -0.55 8.29 7.62 1pyeA1 TYR 179 HA -0.19 0.28 0.92 -0.75 4.56 4.81 1pyeA1 TYR 179 HB2 -0.00 -0.04 0.15 -0.04 3.06 3.12 1pyeA1 TYR 179 HB3 -0.04 0.04 0.13 -0.04 2.98 3.07 1pyeA1 TYR 179 HD2 -0.04 0.03 0.00 -0.04 7.15 7.10 1pyeA1 TYR 179 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1pyeA1 TYR 180 H -0.41 0.25 -0.32 -0.55 8.29 7.26 1pyeA1 TYR 180 HA 0.10 0.04 0.42 -0.75 4.56 4.36 1pyeA1 TYR 180 HB2 0.06 -0.08 0.04 -0.04 3.06 3.04 1pyeA1 TYR 180 HB3 0.06 0.01 -0.08 -0.04 2.98 2.94 1pyeA1 TYR 180 HD2 0.03 0.14 -0.19 -0.04 7.15 7.10 1pyeA1 TYR 180 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1pyeA1 SER 181 H 0.20 0.04 0.13 -0.55 8.46 8.30 1pyeA1 SER 181 HA 0.08 0.36 0.90 -0.75 4.49 5.07 1pyeA1 SER 181 HB2 0.03 -0.08 0.19 -0.04 3.95 4.05 1pyeA1 SER 181 HB3 0.07 0.15 0.02 -0.04 3.93 4.14 1pyeA1 THR 182 H -0.05 0.27 0.15 -0.55 8.28 8.10 1pyeA1 THR 182 HA -0.22 0.05 0.35 -0.75 4.39 3.82 1pyeA1 THR 182 HB -1.49 -0.01 0.11 -0.04 4.32 2.89 1pyeA1 THR 182 HG23 -0.25 0.05 0.04 -0.04 1.22 1.03 1pyeA1 ALA 183 H 0.02 0.06 -0.45 -0.55 8.40 7.48 1pyeA1 ALA 183 HA 0.09 0.11 0.41 -0.75 4.34 4.20 1pyeA1 ALA 183 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 1pyeA1 VAL 184 H 0.09 0.59 -0.26 -0.55 8.24 8.10 1pyeA1 VAL 184 HA 0.08 0.06 0.48 -0.75 4.13 4.00 1pyeA1 VAL 184 HB -0.08 -0.02 0.14 -0.04 2.12 2.13 1pyeA1 VAL 184 HG13 -0.08 0.03 0.05 -0.04 0.97 0.93 1pyeA1 VAL 184 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 1pyeA1 ASP 185 H 0.15 0.45 -0.17 -0.55 8.40 8.29 1pyeA1 ASP 185 HA 0.13 0.05 0.51 -0.75 4.63 4.56 1pyeA1 ASP 185 HB2 0.40 0.19 0.17 -0.04 2.71 3.43 1pyeA1 ASP 185 HB3 0.13 0.02 0.08 -0.04 2.70 2.88 1pyeA1 ILE 186 H 0.19 0.24 -0.13 -0.55 8.25 8.00 1pyeA1 ILE 186 HA 0.10 0.00 0.43 -0.75 4.18 3.96 1pyeA1 ILE 186 HB 0.15 0.14 0.16 -0.04 1.89 2.30 1pyeA1 ILE 186 HG12 0.20 -0.08 0.04 -0.04 1.49 1.61 1pyeA1 ILE 186 HG13 0.12 0.23 0.03 -0.04 1.21 1.56 1pyeA1 ILE 186 HG23 0.08 0.09 -0.06 -0.04 0.93 1.00 1pyeA1 ILE 186 HD13 0.09 -0.04 -0.10 -0.04 0.88 0.79 1pyeA1 TRP 187 H 0.31 0.36 -0.11 -0.55 7.97 7.98 1pyeA1 TRP 187 HA 0.05 0.29 0.55 -0.75 4.62 4.76 1pyeA1 TRP 187 HB2 0.02 0.05 0.17 -0.04 3.23 3.43 1pyeA1 TRP 187 HB3 0.05 0.02 0.20 -0.04 3.23 3.46 1pyeA1 TRP 187 HD1 0.11 0.20 -0.50 -0.04 7.22 6.99 1pyeA1 TRP 187 HE1 0.12 0.08 -0.29 -0.04 10.20 10.07 1pyeA1 TRP 187 HE3 -0.03 0.10 -0.02 -0.04 7.59 7.61 1pyeA1 TRP 187 HZ2 -0.16 -0.00 -0.03 -0.04 7.44 7.20 1pyeA1 TRP 187 HZ3 -0.21 0.23 -0.30 -0.04 7.13 6.81 1pyeA1 TRP 187 HH2 -0.23 0.02 -0.02 -0.04 7.19 6.92 1pyeA1 SER 188 H 0.34 0.38 -0.09 -0.55 8.46 8.53 1pyeA1 SER 188 HA 0.36 0.11 0.41 -0.75 4.49 4.62 1pyeA1 SER 188 HB2 0.09 -0.02 0.14 -0.04 3.95 4.12 1pyeA1 SER 188 HB3 0.11 0.03 0.01 -0.04 3.93 4.04 1pyeA1 LEU 189 H 0.07 0.55 -0.19 -0.55 8.37 8.26 1pyeA1 LEU 189 HA -0.00 -0.05 0.36 -0.75 4.35 3.90 1pyeA1 LEU 189 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1pyeA1 LEU 189 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 1pyeA1 LEU 189 HG -0.00 -0.01 -0.19 -0.04 1.64 1.40 1pyeA1 LEU 189 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1pyeA1 LEU 189 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.72 1pyeA1 GLY 190 H -0.01 0.76 -0.17 -0.55 8.43 8.47 1pyeA1 GLY 190 HA2 0.11 -0.06 0.40 -0.51 4.01 3.95 1pyeA1 GLY 190 HA3 -0.10 0.14 0.27 -0.51 4.01 3.81 1pyeA1 CYS 191 H -0.11 0.57 -0.26 -0.55 8.50 8.15 1pyeA1 CYS 191 HA -0.19 0.02 0.47 -0.75 4.58 4.13 1pyeA1 CYS 191 HB2 0.26 0.23 0.21 -0.04 2.97 3.63 1pyeA1 CYS 191 HB3 0.14 -0.14 0.03 -0.04 2.97 2.96 1pyeA1 ILE 192 H 0.11 0.50 -0.11 -0.55 8.25 8.19 1pyeA1 ILE 192 HA 0.15 -0.04 0.31 -0.75 4.18 3.85 1pyeA1 ILE 192 HB 0.03 0.13 0.05 -0.04 1.89 2.06 1pyeA1 ILE 192 HG12 -0.26 -0.11 -0.07 -0.04 1.49 1.01 1pyeA1 ILE 192 HG13 0.00 0.34 0.02 -0.04 1.21 1.53 1pyeA1 ILE 192 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1pyeA1 ILE 192 HD13 -0.21 -0.03 -0.33 -0.04 0.88 0.27 1pyeA1 PHE 193 H 0.19 0.57 -0.34 -0.55 8.34 8.20 1pyeA1 PHE 193 HA 0.03 -0.02 0.38 -0.75 4.62 4.25 1pyeA1 PHE 193 HB2 0.01 -0.00 0.06 -0.04 3.15 3.18 1pyeA1 PHE 193 HB3 -0.06 0.25 0.21 -0.04 3.06 3.42 1pyeA1 PHE 193 HD2 -0.03 -0.00 0.01 -0.04 7.28 7.22 1pyeA1 PHE 193 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 1pyeA1 PHE 193 HZ -0.81 -0.11 -0.02 -0.04 7.32 6.34 1pyeA1 ALA 194 H -0.07 0.59 -0.07 -0.55 8.40 8.31 1pyeA1 ALA 194 HA -0.40 -0.01 0.37 -0.75 4.34 3.54 1pyeA1 ALA 194 HB3 -0.30 0.04 0.10 -0.04 1.41 1.20 1pyeA1 GLU 195 H -0.03 0.54 -0.18 -0.55 8.60 8.39 1pyeA1 GLU 195 HA -0.07 0.26 0.39 -0.75 4.29 4.11 1pyeA1 GLU 195 HB2 0.07 -0.00 0.06 -0.04 2.09 2.18 1pyeA1 GLU 195 HB3 0.10 0.05 0.00 -0.04 1.99 2.09 1pyeA1 GLU 195 HG2 0.06 -0.00 -0.30 -0.04 2.34 2.06 1pyeA1 GLU 195 HG3 0.01 0.06 -0.80 -0.04 2.34 1.57 1pyeA1 MET 196 H 0.06 0.57 -0.17 -0.55 8.47 8.39 1pyeA1 MET 196 HA 0.06 -0.03 0.44 -0.75 4.52 4.24 1pyeA1 MET 196 HB2 0.18 0.13 0.14 -0.04 2.15 2.55 1pyeA1 MET 196 HB3 0.15 -0.07 -0.03 -0.04 2.03 2.04 1pyeA1 MET 196 HG2 0.14 -0.09 -0.01 -0.04 2.63 2.63 1pyeA1 MET 196 HG3 0.14 0.24 0.02 -0.04 2.56 2.93 1pyeA1 MET 196 HE3 0.23 -0.00 -0.10 -0.04 2.10 2.18 1pyeA1 VAL 197 H -0.05 0.43 -0.22 -0.55 8.24 7.85 1pyeA1 VAL 197 HA -0.02 0.01 0.48 -0.75 4.13 3.85 1pyeA1 VAL 197 HB -0.23 0.13 0.17 -0.04 2.12 2.15 1pyeA1 VAL 197 HG13 -0.13 0.01 -0.24 -0.04 0.97 0.57 1pyeA1 VAL 197 HG23 -0.15 -0.03 0.00 -0.04 0.95 0.73 1pyeA1 THR 198 H -0.11 0.51 0.02 -0.55 8.28 8.15 1pyeA1 THR 198 HA -0.08 0.19 0.67 -0.75 4.39 4.41 1pyeA1 THR 198 HB -0.12 -0.04 0.06 -0.04 4.32 4.18 1pyeA1 THR 198 HG23 -0.17 0.07 0.05 -0.04 1.22 1.13 1pyeA1 ARG 199 H -0.05 0.42 -0.21 -0.55 8.46 8.07 1pyeA1 ARG 199 HA -0.02 -0.00 0.28 -0.75 4.34 3.84 1pyeA1 ARG 199 HB2 -0.04 0.18 0.23 -0.04 1.90 2.22 1pyeA1 ARG 199 HB3 -0.03 -0.10 0.19 -0.04 1.80 1.81 1pyeA1 ARG 199 HG2 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1pyeA1 ARG 199 HG3 -0.04 0.06 -0.63 -0.04 1.67 1.02 1pyeA1 ARG 199 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1pyeA1 ARG 199 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1pyeA1 ARG 200 H -0.07 0.25 -0.13 -0.55 8.46 7.96 1pyeA1 ARG 200 HA -0.05 0.01 0.55 -0.75 4.34 4.09 1pyeA1 ARG 200 HB2 -0.08 0.14 -0.29 -0.04 1.90 1.62 1pyeA1 ARG 200 HB3 -0.13 0.04 -0.12 -0.04 1.80 1.55 1pyeA1 ARG 200 HG2 -0.16 0.07 -0.03 -0.04 1.67 1.51 1pyeA1 ARG 200 HG3 -0.09 -0.06 0.09 -0.04 1.67 1.57 1pyeA1 ARG 200 HD2 -0.09 0.02 -0.03 -0.04 3.22 3.08 1pyeA1 ARG 200 HD3 -0.13 0.05 -0.05 -0.04 3.22 3.05 1pyeA1 ALA 201 H -0.11 0.09 0.06 -0.55 8.40 7.88 1pyeA1 ALA 201 HA -0.06 -0.02 0.37 -0.75 4.34 3.88 1pyeA1 ALA 201 HB3 -0.38 -0.01 -0.01 -0.04 1.41 0.97 1pyeA1 LEU 202 H -0.25 0.05 0.12 -0.55 8.37 7.74 1pyeA1 LEU 202 HA -0.46 0.21 0.48 -0.75 4.35 3.83 1pyeA1 LEU 202 HB2 -0.44 0.02 0.11 -0.04 1.64 1.30 1pyeA1 LEU 202 HB3 -0.61 -0.07 0.14 -0.04 1.64 1.06 1pyeA1 LEU 202 HG -2.39 0.00 -0.19 -0.04 1.64 -0.97 1pyeA1 LEU 202 HD13 -0.59 0.01 0.00 -0.04 0.93 0.32 1pyeA1 LEU 202 HD23 -0.58 -0.01 -0.03 -0.04 0.89 0.22 1pyeA1 PHE 203 H -0.33 0.05 -0.10 -0.55 8.34 7.41 1pyeA1 PHE 203 HA -0.26 0.25 0.75 -0.75 4.62 4.60 1pyeA1 PHE 203 HB2 -0.09 0.13 0.22 -0.04 3.15 3.37 1pyeA1 PHE 203 HB3 -0.10 -0.05 0.08 -0.04 3.06 2.96 1pyeA1 PHE 203 HD2 -0.03 0.06 -0.10 -0.04 7.28 7.17 1pyeA1 PHE 203 HE2 -0.18 0.02 -0.04 -0.04 7.38 7.14 1pyeA1 PHE 203 HZ -0.12 0.01 -0.03 -0.04 7.32 7.13 1pyeA1 PRO 204 HA -2.70 0.04 0.55 -0.51 4.44 1.82 1pyeA1 PRO 204 HB2 -0.99 0.02 0.13 -0.04 2.28 1.39 1pyeA1 PRO 204 HB3 -1.60 -0.03 0.01 -0.04 2.02 0.35 1pyeA1 PRO 204 HG2 -0.38 -0.01 -0.02 -0.04 2.03 1.58 1pyeA1 PRO 204 HG3 -0.44 0.09 -0.03 -0.04 2.03 1.60 1pyeA1 PRO 204 HD2 -0.28 0.19 -0.08 -0.04 3.68 3.47 1pyeA1 PRO 204 HD3 -0.46 0.24 -0.55 -0.04 3.65 2.84 1pyeA1 GLY 205 H -0.18 0.44 -0.15 -0.55 8.43 7.99 1pyeA1 GLY 205 HA2 -0.06 0.06 0.18 -0.51 4.01 3.68 1pyeA1 GLY 205 HA3 0.00 -0.02 0.13 -0.51 4.01 3.62 1pyeA1 ASP 206 H 0.02 0.07 0.10 -0.55 8.40 8.05 1pyeA1 ASP 206 HA 0.18 0.30 1.04 -0.75 4.63 5.40 1pyeA1 ASP 206 HB2 0.08 0.02 0.18 -0.04 2.71 2.95 1pyeA1 ASP 206 HB3 0.12 0.11 -0.05 -0.04 2.70 2.85 1pyeA1 SER 207 H 0.02 0.22 0.03 -0.55 8.46 8.18 1pyeA1 SER 207 HA -0.00 0.23 0.42 -0.75 4.49 4.39 1pyeA1 SER 207 HB2 -0.03 0.05 0.19 -0.04 3.95 4.11 1pyeA1 SER 207 HB3 -0.01 0.23 -0.10 -0.04 3.93 4.01 1pyeA1 GLU 208 H -0.04 0.25 0.15 -0.55 8.60 8.41 1pyeA1 GLU 208 HA -0.06 0.14 0.46 -0.75 4.29 4.08 1pyeA1 GLU 208 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.14 1pyeA1 GLU 208 HB3 -0.06 0.13 0.06 -0.04 1.99 2.07 1pyeA1 GLU 208 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 1pyeA1 GLU 208 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 1pyeA1 ILE 209 H -0.14 0.09 -0.08 -0.55 8.25 7.56 1pyeA1 ILE 209 HA -0.42 0.20 0.50 -0.75 4.18 3.71 1pyeA1 ILE 209 HB -0.21 0.04 0.08 -0.04 1.89 1.76 1pyeA1 ILE 209 HG12 -0.38 0.04 -0.01 -0.04 1.49 1.10 1pyeA1 ILE 209 HG13 -1.40 -0.02 -0.01 -0.04 1.21 -0.26 1pyeA1 ILE 209 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 1pyeA1 ILE 209 HD13 -0.34 0.03 0.03 -0.04 0.88 0.55 1pyeA1 ASP 210 H -0.15 0.00 -0.28 -0.55 8.40 7.42 1pyeA1 ASP 210 HA -0.13 0.15 0.42 -0.75 4.63 4.31 1pyeA1 ASP 210 HB2 -0.06 0.05 0.04 -0.04 2.71 2.71 1pyeA1 ASP 210 HB3 -0.05 -0.18 0.10 -0.04 2.70 2.53 1pyeA1 GLN 211 H -0.12 0.46 -0.28 -0.55 8.47 7.98 1pyeA1 GLN 211 HA -0.08 0.00 0.37 -0.75 4.36 3.90 1pyeA1 GLN 211 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.13 1pyeA1 GLN 211 HB3 -0.09 0.13 0.16 -0.04 2.02 2.18 1pyeA1 GLN 211 HG2 0.03 0.07 -0.02 -0.04 2.40 2.43 1pyeA1 GLN 211 HG3 -0.06 0.04 -0.16 -0.04 2.39 2.17 1pyeA1 GLN 211 HE21 0.16 0.27 0.20 -0.04 6.97 7.57 1pyeA1 GLN 211 HE22 0.10 0.03 -0.01 -0.04 7.69 7.77 1pyeA1 LEU 212 H -0.28 0.47 -0.11 -0.55 8.37 7.91 1pyeA1 LEU 212 HA -0.40 0.05 0.38 -0.75 4.35 3.62 1pyeA1 LEU 212 HB2 -0.34 0.12 0.17 -0.04 1.64 1.56 1pyeA1 LEU 212 HB3 -0.63 0.04 0.13 -0.04 1.64 1.15 1pyeA1 LEU 212 HG -1.50 -0.02 -0.07 -0.04 1.64 0.01 1pyeA1 LEU 212 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.80 1pyeA1 LEU 212 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.53 1pyeA1 PHE 213 H -0.33 0.54 -0.21 -0.55 8.34 7.78 1pyeA1 PHE 213 HA -0.54 0.05 0.47 -0.75 4.62 3.85 1pyeA1 PHE 213 HB2 -0.19 0.03 0.12 -0.04 3.15 3.06 1pyeA1 PHE 213 HB3 -0.37 -0.03 0.00 -0.04 3.06 2.63 1pyeA1 PHE 213 HD2 -0.18 -0.04 -0.12 -0.04 7.28 6.90 1pyeA1 PHE 213 HE2 -0.07 -0.01 -0.00 -0.04 7.38 7.26 1pyeA1 PHE 213 HZ 0.28 0.00 0.02 -0.04 7.32 7.58 1pyeA1 ARG 214 H -0.19 0.51 -0.27 -0.55 8.46 7.95 1pyeA1 ARG 214 HA -0.21 0.03 0.51 -0.75 4.34 3.92 1pyeA1 ARG 214 HB2 -0.12 0.10 0.13 -0.04 1.90 1.97 1pyeA1 ARG 214 HB3 0.03 0.02 -0.00 -0.04 1.80 1.81 1pyeA1 ARG 214 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1pyeA1 ARG 214 HG3 -0.11 0.05 0.01 -0.04 1.67 1.58 1pyeA1 ARG 214 HD2 -0.11 -0.11 -0.36 -0.04 3.22 2.59 1pyeA1 ARG 214 HD3 -0.13 -0.01 -0.28 -0.04 3.22 2.75 1pyeA1 ILE 215 H -0.36 0.44 -0.20 -0.55 8.25 7.58 1pyeA1 ILE 215 HA -1.10 0.04 0.41 -0.75 4.18 2.77 1pyeA1 ILE 215 HB -0.18 0.13 0.16 -0.04 1.89 1.97 1pyeA1 ILE 215 HG12 -1.02 -0.02 0.01 -0.04 1.49 0.41 1pyeA1 ILE 215 HG13 -0.57 0.11 0.08 -0.04 1.21 0.79 1pyeA1 ILE 215 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.96 1pyeA1 ILE 215 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.61 1pyeA1 PHE 216 H -0.07 0.48 -0.14 -0.55 8.34 8.06 1pyeA1 PHE 216 HA 0.21 0.20 0.17 -0.75 4.62 4.44 1pyeA1 PHE 216 HB2 -0.05 0.05 0.10 -0.04 3.15 3.21 1pyeA1 PHE 216 HB3 0.45 -0.10 -0.12 -0.04 3.06 3.25 1pyeA1 PHE 216 HD2 0.24 -0.02 -0.07 -0.04 7.28 7.39 1pyeA1 PHE 216 HE2 -0.43 -0.05 -0.01 -0.04 7.38 6.86 1pyeA1 PHE 216 HZ -0.20 -0.04 -0.02 -0.04 7.32 7.02 1pyeA1 ARG 217 H -0.35 0.60 -0.21 -0.55 8.46 7.94 1pyeA1 ARG 217 HA -0.46 -0.05 0.30 -0.75 4.34 3.37 1pyeA1 ARG 217 HB2 -0.34 0.12 0.09 -0.04 1.90 1.73 1pyeA1 ARG 217 HB3 -0.42 -0.06 0.03 -0.04 1.80 1.30 1pyeA1 ARG 217 HG2 -1.89 -0.11 0.01 -0.04 1.67 -0.37 1pyeA1 ARG 217 HG3 -1.45 0.31 0.11 -0.04 1.67 0.60 1pyeA1 ARG 217 HD2 -0.36 0.02 -0.03 -0.04 3.22 2.82 1pyeA1 ARG 217 HD3 -0.38 -0.05 -0.03 -0.04 3.22 2.71 1pyeA1 THR 218 H 0.01 0.29 -0.48 -0.55 8.28 7.54 1pyeA1 THR 218 HA 0.01 0.10 0.73 -0.75 4.39 4.47 1pyeA1 THR 218 HB 0.33 0.06 0.14 -0.04 4.32 4.81 1pyeA1 THR 218 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 1pyeA1 LEU 219 H 0.16 0.75 0.13 -0.55 8.37 8.86 1pyeA1 LEU 219 HA 0.16 0.07 0.76 -0.75 4.35 4.58 1pyeA1 LEU 219 HB2 0.17 0.12 0.07 -0.04 1.64 1.97 1pyeA1 LEU 219 HB3 0.07 -0.09 0.16 -0.04 1.64 1.74 1pyeA1 LEU 219 HG 0.22 -0.01 0.02 -0.04 1.64 1.83 1pyeA1 LEU 219 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 1pyeA1 LEU 219 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1pyeA1 GLY 220 H 0.22 0.39 -0.44 -0.55 8.43 8.05 1pyeA1 GLY 220 HA2 0.22 0.11 -0.13 -0.51 4.01 3.71 1pyeA1 GLY 220 HA3 0.21 -0.04 0.52 -0.51 4.01 4.19 1pyeA1 THR 221 H 0.15 0.45 0.20 -0.55 8.28 8.53 1pyeA1 THR 221 HA -0.51 0.06 0.54 -0.75 4.39 3.73 1pyeA1 THR 221 HB -0.04 -0.08 0.17 -0.04 4.32 4.32 1pyeA1 THR 221 HG23 -0.30 0.06 -0.08 -0.04 1.22 0.86 1pyeA1 PRO 222 HA -0.19 -0.01 0.45 -0.51 4.44 4.18 1pyeA1 PRO 222 HB2 -0.11 -0.04 -0.04 -0.04 2.28 2.06 1pyeA1 PRO 222 HB3 -1.31 0.05 0.05 -0.04 2.02 0.77 1pyeA1 PRO 222 HG2 -0.26 -0.01 0.02 -0.04 2.03 1.74 1pyeA1 PRO 222 HG3 -0.25 0.02 0.03 -0.04 2.03 1.79 1pyeA1 PRO 222 HD2 -1.62 0.04 0.22 -0.04 3.68 2.28 1pyeA1 PRO 222 HD3 -0.68 0.28 0.21 -0.04 3.65 3.42 1pyeA1 ASP 223 H -0.02 0.09 0.22 -0.55 8.40 8.14 1pyeA1 ASP 223 HA -0.10 0.23 0.60 -0.75 4.63 4.61 1pyeA1 ASP 223 HB2 -0.03 -0.13 0.17 -0.04 2.71 2.68 1pyeA1 ASP 223 HB3 -0.02 0.25 -0.08 -0.04 2.70 2.81 1pyeA1 GLU 224 H -0.07 0.23 0.12 -0.55 8.60 8.33 1pyeA1 GLU 224 HA -0.05 0.13 0.23 -0.75 4.29 3.86 1pyeA1 GLU 224 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 1pyeA1 GLU 224 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 1pyeA1 GLU 224 HG2 -0.14 0.01 0.07 -0.04 2.34 2.24 1pyeA1 GLU 224 HG3 -0.08 0.09 0.04 -0.04 2.34 2.35 1pyeA1 VAL 225 H 0.01 0.02 -0.38 -0.55 8.24 7.34 1pyeA1 VAL 225 HA 0.02 0.12 0.45 -0.75 4.13 3.97 1pyeA1 VAL 225 HB 0.03 -0.04 0.06 -0.04 2.12 2.12 1pyeA1 VAL 225 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1pyeA1 VAL 225 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 1pyeA1 VAL 226 H 0.07 0.02 -0.08 -0.55 8.24 7.70 1pyeA1 VAL 226 HA 0.06 0.21 0.75 -0.75 4.13 4.41 1pyeA1 VAL 226 HB 0.15 0.00 0.12 -0.04 2.12 2.35 1pyeA1 VAL 226 HG13 0.09 0.01 -0.02 -0.04 0.97 1.00 1pyeA1 VAL 226 HG23 0.15 -0.00 0.01 -0.04 0.95 1.06 1pyeA1 TRP 227 H 0.18 0.35 -0.23 -0.55 7.97 7.72 1pyeA1 TRP 227 HA 0.02 0.16 0.79 -0.75 4.62 4.83 1pyeA1 TRP 227 HB2 -0.01 -0.03 -0.25 -0.04 3.23 2.90 1pyeA1 TRP 227 HB3 -0.10 -0.02 0.05 -0.04 3.23 3.12 1pyeA1 TRP 227 HD1 0.01 0.16 -0.22 -0.04 7.22 7.14 1pyeA1 TRP 227 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.13 1pyeA1 TRP 227 HE3 -0.24 -0.02 -0.09 -0.04 7.59 7.20 1pyeA1 TRP 227 HZ2 0.04 -0.08 -0.01 -0.04 7.44 7.36 1pyeA1 TRP 227 HZ3 0.09 0.02 -0.09 -0.04 7.13 7.11 1pyeA1 TRP 227 HH2 0.02 -0.14 -0.26 -0.04 7.19 6.78 1pyeA1 PRO 228 HA 0.02 -0.02 0.49 -0.51 4.44 4.42 1pyeA1 PRO 228 HB2 0.10 -0.00 0.06 -0.04 2.28 2.40 1pyeA1 PRO 228 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 1pyeA1 PRO 228 HG2 0.08 0.02 0.04 -0.04 2.03 2.12 1pyeA1 PRO 228 HG3 0.06 0.18 0.05 -0.04 2.03 2.29 1pyeA1 PRO 228 HD2 0.22 0.04 0.10 -0.04 3.68 4.00 1pyeA1 PRO 228 HD3 0.15 0.23 -0.31 -0.04 3.65 3.67 1pyeA1 GLY 229 H -0.09 0.08 0.20 -0.55 8.43 8.08 1pyeA1 GLY 229 HA2 -0.12 -0.00 0.33 -0.51 4.01 3.71 1pyeA1 GLY 229 HA3 -0.08 0.20 0.55 -0.51 4.01 4.16 1pyeA1 VAL 230 H -0.40 0.58 -0.27 -0.55 8.24 7.60 1pyeA1 VAL 230 HA -0.97 0.08 0.26 -0.75 4.13 2.75 1pyeA1 VAL 230 HB -1.14 0.08 -0.03 -0.04 2.12 0.99 1pyeA1 VAL 230 HG13 -0.39 -0.00 -0.32 -0.04 0.97 0.22 1pyeA1 VAL 230 HG23 -0.91 -0.00 -0.13 -0.04 0.95 -0.13 1pyeA1 THR 231 H -0.47 0.01 -0.25 -0.55 8.28 7.01 1pyeA1 THR 231 HA -1.75 0.14 0.30 -0.75 4.39 2.33 1pyeA1 THR 231 HB -0.33 0.07 0.04 -0.04 4.32 4.06 1pyeA1 THR 231 HG23 -0.55 -0.01 -0.02 -0.04 1.22 0.59 1pyeA1 SER 232 H -0.28 0.29 -0.61 -0.55 8.46 7.31 1pyeA1 SER 232 HA -0.08 0.15 0.60 -0.75 4.49 4.40 1pyeA1 SER 232 HB2 -0.11 0.13 0.03 -0.04 3.95 3.96 1pyeA1 SER 232 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.91 1pyeA1 MET 233 H -0.20 0.34 -0.32 -0.55 8.47 7.75 1pyeA1 MET 233 HA -0.06 0.05 0.49 -0.75 4.52 4.25 1pyeA1 MET 233 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.14 1pyeA1 MET 233 HB3 -0.05 0.07 0.03 -0.04 2.03 2.04 1pyeA1 MET 233 HG2 -0.23 -0.03 -0.03 -0.04 2.63 2.30 1pyeA1 MET 233 HG3 -0.47 0.25 0.21 -0.04 2.56 2.50 1pyeA1 MET 233 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 1pyeA1 PRO 234 HA 0.00 0.03 0.43 -0.51 4.44 4.40 1pyeA1 PRO 234 HB2 0.01 0.05 0.16 -0.04 2.28 2.47 1pyeA1 PRO 234 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 1pyeA1 PRO 234 HG2 -0.00 0.17 0.13 -0.04 2.03 2.29 1pyeA1 PRO 234 HG3 -0.00 -0.02 0.14 -0.04 2.03 2.11 1pyeA1 PRO 234 HD2 0.01 0.14 0.01 -0.04 3.68 3.80 1pyeA1 PRO 234 HD3 -0.01 0.06 0.22 -0.04 3.65 3.88 1pyeA1 ASP 235 H 0.05 0.59 -0.14 -0.55 8.40 8.35 1pyeA1 ASP 235 HA 0.02 0.21 0.89 -0.75 4.63 5.00 1pyeA1 ASP 235 HB2 0.09 -0.01 -0.05 -0.04 2.71 2.69 1pyeA1 ASP 235 HB3 0.08 -0.08 0.12 -0.04 2.70 2.78 1pyeA1 TYR 236 H 0.13 0.46 -0.32 -0.55 8.29 8.00 1pyeA1 TYR 236 HA 0.20 -0.00 0.52 -0.75 4.56 4.53 1pyeA1 TYR 236 HB2 -0.05 -0.01 0.07 -0.04 3.06 3.03 1pyeA1 TYR 236 HB3 -0.10 0.22 0.02 -0.04 2.98 3.08 1pyeA1 TYR 236 HD2 0.03 0.07 -0.15 -0.04 7.15 7.06 1pyeA1 TYR 236 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1pyeA1 LYS 237 H -2.31 0.19 0.14 -0.55 8.42 5.88 1pyeA1 LYS 237 HA -0.52 0.28 0.90 -0.75 4.32 4.23 1pyeA1 LYS 237 HB2 -1.24 -0.06 0.08 -0.04 1.87 0.61 1pyeA1 LYS 237 HB3 -0.45 -0.09 0.03 -0.04 1.79 1.24 1pyeA1 LYS 237 HG2 -0.45 0.19 -0.30 -0.04 1.46 0.85 1pyeA1 LYS 237 HG3 -0.21 -0.06 -0.07 -0.04 1.46 1.08 1pyeA1 LYS 237 HD2 -0.17 -0.10 -0.03 -0.04 1.69 1.35 1pyeA1 LYS 237 HD3 -0.22 0.28 -0.19 -0.04 1.68 1.52 1pyeA1 LYS 237 HE2 -0.05 0.11 -0.14 -0.04 2.99 2.86 1pyeA1 LYS 237 HE3 -0.05 -0.10 -0.05 -0.04 2.99 2.74 1pyeA1 PRO 238 HA -0.11 0.09 0.44 -0.51 4.44 4.35 1pyeA1 PRO 238 HB2 -0.09 0.01 0.01 -0.04 2.28 2.17 1pyeA1 PRO 238 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1pyeA1 PRO 238 HG2 -0.03 0.03 0.06 -0.04 2.03 2.06 1pyeA1 PRO 238 HG3 0.11 0.05 0.04 -0.04 2.03 2.19 1pyeA1 PRO 238 HD2 -0.18 0.08 0.20 -0.04 3.68 3.73 1pyeA1 PRO 238 HD3 -0.16 0.31 0.10 -0.04 3.65 3.85 1pyeA1 SER 239 H -0.30 0.01 -0.53 -0.55 8.46 7.10 1pyeA1 SER 239 HA -0.09 0.14 0.48 -0.75 4.49 4.26 1pyeA1 SER 239 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 1pyeA1 SER 239 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.78 1pyeA1 PHE 240 H -0.30 0.49 -0.38 -0.55 8.34 7.60 1pyeA1 PHE 240 HA 0.09 -0.02 0.39 -0.75 4.62 4.32 1pyeA1 PHE 240 HB2 -0.09 0.01 0.07 -0.04 3.15 3.10 1pyeA1 PHE 240 HB3 0.17 0.09 -0.01 -0.04 3.06 3.26 1pyeA1 PHE 240 HD2 0.13 0.02 0.02 -0.04 7.28 7.41 1pyeA1 PHE 240 HE2 0.09 -0.01 0.04 -0.04 7.38 7.45 1pyeA1 PHE 240 HZ 0.04 0.27 0.09 -0.04 7.32 7.68 1pyeA1 PRO 241 HA -0.41 0.04 0.43 -0.51 4.44 3.98 1pyeA1 PRO 241 HB2 -2.61 -0.02 -0.03 -0.04 2.28 -0.42 1pyeA1 PRO 241 HB3 -1.00 0.01 0.04 -0.04 2.02 1.03 1pyeA1 PRO 241 HG2 -0.52 -0.01 0.06 -0.04 2.03 1.52 1pyeA1 PRO 241 HG3 -0.28 0.07 0.08 -0.04 2.03 1.86 1pyeA1 PRO 241 HD2 -0.72 0.04 0.20 -0.04 3.68 3.16 1pyeA1 PRO 241 HD3 0.08 0.14 0.25 -0.04 3.65 4.08 1pyeA1 LYS 242 H -0.42 0.11 0.12 -0.55 8.42 7.68 1pyeA1 LYS 242 HA -0.16 0.17 0.86 -0.75 4.32 4.44 1pyeA1 LYS 242 HB2 -0.15 -0.06 0.18 -0.04 1.87 1.80 1pyeA1 LYS 242 HB3 -0.08 0.00 0.01 -0.04 1.79 1.68 1pyeA1 LYS 242 HG2 -0.06 0.07 -0.08 -0.04 1.46 1.34 1pyeA1 LYS 242 HG3 -0.13 0.09 -0.04 -0.04 1.46 1.34 1pyeA1 LYS 242 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.54 1pyeA1 LYS 242 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 1pyeA1 LYS 242 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1pyeA1 LYS 242 HE3 -0.05 0.10 0.01 -0.04 2.99 3.00 1pyeA1 TRP 243 H 0.19 0.20 0.10 -0.55 7.97 7.92 1pyeA1 TRP 243 HA -0.00 0.11 0.79 -0.75 4.62 4.77 1pyeA1 TRP 243 HB2 0.04 0.01 -0.18 -0.04 3.23 3.07 1pyeA1 TRP 243 HB3 0.03 0.21 -0.05 -0.04 3.23 3.38 1pyeA1 TRP 243 HD1 -0.01 0.01 -0.00 -0.04 7.22 7.18 1pyeA1 TRP 243 HE1 -0.04 -0.03 -0.05 -0.04 10.20 10.04 1pyeA1 TRP 243 HE3 0.07 -0.00 -0.15 -0.04 7.59 7.48 1pyeA1 TRP 243 HZ2 -0.17 -0.03 -0.04 -0.04 7.44 7.16 1pyeA1 TRP 243 HZ3 -0.61 -0.01 0.00 -0.04 7.13 6.47 1pyeA1 TRP 243 HH2 -1.42 -0.04 0.00 -0.04 7.19 5.69 1pyeA1 ALA 244 H 0.22 0.11 0.14 -0.55 8.40 8.33 1pyeA1 ALA 244 HA 0.12 0.04 0.60 -0.75 4.34 4.34 1pyeA1 ALA 244 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 1pyeA1 ARG 245 H 0.12 0.02 0.11 -0.55 8.46 8.15 1pyeA1 ARG 245 HA 0.14 0.16 0.05 -0.75 4.34 3.93 1pyeA1 ARG 245 HB2 0.16 0.06 -0.04 -0.04 1.90 2.04 1pyeA1 ARG 245 HB3 0.12 -0.15 0.01 -0.04 1.80 1.74 1pyeA1 ARG 245 HG2 0.15 0.15 -0.15 -0.04 1.67 1.79 1pyeA1 ARG 245 HG3 0.19 0.08 -0.01 -0.04 1.67 1.89 1pyeA1 ARG 245 HD2 0.18 0.03 0.02 -0.04 3.22 3.40 1pyeA1 ARG 245 HD3 0.14 -0.14 -0.06 -0.04 3.22 3.11 1pyeA1 GLN 246 H 0.08 0.71 0.26 -0.55 8.47 8.98 1pyeA1 GLN 246 HA 0.05 0.06 0.83 -0.75 4.36 4.54 1pyeA1 GLN 246 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 1pyeA1 GLN 246 HB3 -0.01 -0.10 0.09 -0.04 2.02 1.96 1pyeA1 GLN 246 HG2 0.03 0.22 0.15 -0.04 2.40 2.77 1pyeA1 GLN 246 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.38 1pyeA1 GLN 246 HE21 0.03 -0.10 -0.01 -0.04 6.97 6.85 1pyeA1 GLN 246 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1pyeA1 ASP 247 H 0.04 0.10 0.14 -0.55 8.40 8.13 1pyeA1 ASP 247 HA 0.13 0.10 0.48 -0.75 4.63 4.59 1pyeA1 ASP 247 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1pyeA1 ASP 247 HB3 0.06 -0.12 0.07 -0.04 2.70 2.67 1pyeA1 PHE 248 H 0.35 0.18 0.18 -0.55 8.34 8.50 1pyeA1 PHE 248 HA -0.07 0.18 0.42 -0.75 4.62 4.39 1pyeA1 PHE 248 HB2 -0.05 -0.04 0.11 -0.04 3.15 3.13 1pyeA1 PHE 248 HB3 -0.09 -0.00 -0.05 -0.04 3.06 2.87 1pyeA1 PHE 248 HD2 -0.09 -0.03 0.04 -0.04 7.28 7.16 1pyeA1 PHE 248 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.12 1pyeA1 PHE 248 HZ -0.12 0.09 -0.06 -0.04 7.32 7.18 1pyeA1 SER 249 H 0.08 0.04 -0.30 -0.55 8.46 7.73 1pyeA1 SER 249 HA 0.00 0.11 0.33 -0.75 4.49 4.17 1pyeA1 SER 249 HB2 -0.00 0.06 0.01 -0.04 3.95 3.97 1pyeA1 SER 249 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 1pyeA1 LYS 250 H -0.02 0.30 -0.46 -0.55 8.42 7.68 1pyeA1 LYS 250 HA -0.05 0.14 0.64 -0.75 4.32 4.30 1pyeA1 LYS 250 HB2 -0.02 -0.13 0.03 -0.04 1.87 1.70 1pyeA1 LYS 250 HB3 -0.05 0.13 0.02 -0.04 1.79 1.85 1pyeA1 LYS 250 HG2 -0.07 0.09 0.05 -0.04 1.46 1.48 1pyeA1 LYS 250 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.41 1pyeA1 LYS 250 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.56 1pyeA1 LYS 250 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1pyeA1 LYS 250 HE2 -0.05 0.05 0.00 -0.04 2.99 2.96 1pyeA1 LYS 250 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1pyeA1 VAL 251 H -0.14 0.06 -0.30 -0.55 8.24 7.32 1pyeA1 VAL 251 HA -0.20 0.19 0.79 -0.75 4.13 4.16 1pyeA1 VAL 251 HB -0.48 -0.07 0.14 -0.04 2.12 1.66 1pyeA1 VAL 251 HG13 -0.45 0.00 -0.15 -0.04 0.97 0.34 1pyeA1 VAL 251 HG23 -0.28 0.03 -0.12 -0.04 0.95 0.54 1pyeA1 VAL 252 H -0.17 0.35 0.00 -0.55 8.24 7.87 1pyeA1 VAL 252 HA -0.20 0.39 1.08 -0.75 4.13 4.65 1pyeA1 VAL 252 HB -0.26 -0.06 0.15 -0.04 2.12 1.91 1pyeA1 VAL 252 HG13 -0.34 0.01 -0.11 -0.04 0.97 0.49 1pyeA1 VAL 252 HG23 -0.16 -0.03 -0.03 -0.04 0.95 0.69 1pyeA1 PRO 253 HA -0.06 -0.06 0.52 -0.51 4.44 4.33 1pyeA1 PRO 253 HB2 -0.05 -0.03 0.02 -0.04 2.28 2.18 1pyeA1 PRO 253 HB3 -0.05 0.16 0.14 -0.04 2.02 2.23 1pyeA1 PRO 253 HG2 -0.07 0.04 -0.05 -0.04 2.03 1.91 1pyeA1 PRO 253 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 1pyeA1 PRO 253 HD2 -0.12 0.28 -0.48 -0.04 3.68 3.32 1pyeA1 PRO 253 HD3 -0.10 0.01 -0.64 -0.04 3.65 2.87 1pyeA1 PRO 254 HA -0.04 0.03 0.32 -0.51 4.44 4.24 1pyeA1 PRO 254 HB2 -0.02 -0.06 0.17 -0.04 2.28 2.34 1pyeA1 PRO 254 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 1pyeA1 PRO 254 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.91 1pyeA1 PRO 254 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 1pyeA1 PRO 254 HD2 -0.05 0.16 0.24 -0.04 3.68 3.99 1pyeA1 PRO 254 HD3 -0.05 0.16 0.07 -0.04 3.65 3.79 1pyeA1 LEU 255 H -0.08 0.65 0.18 -0.55 8.37 8.58 1pyeA1 LEU 255 HA -0.01 -0.03 0.45 -0.75 4.35 4.01 1pyeA1 LEU 255 HB2 -0.17 0.17 0.10 -0.04 1.64 1.70 1pyeA1 LEU 255 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.48 1pyeA1 LEU 255 HG -0.14 -0.07 -0.10 -0.04 1.64 1.29 1pyeA1 LEU 255 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1pyeA1 LEU 255 HD23 -0.48 0.01 -0.23 -0.04 0.89 0.15 1pyeA1 ASP 256 H 0.06 0.07 0.22 -0.55 8.40 8.20 1pyeA1 ASP 256 HA 0.01 0.18 0.43 -0.75 4.63 4.50 1pyeA1 ASP 256 HB2 0.05 -0.07 0.17 -0.04 2.71 2.83 1pyeA1 ASP 256 HB3 0.06 0.16 0.17 -0.04 2.70 3.04 1pyeA1 GLU 257 H 0.02 0.20 0.16 -0.55 8.60 8.43 1pyeA1 GLU 257 HA -0.01 0.11 0.34 -0.75 4.29 3.97 1pyeA1 GLU 257 HB2 0.00 0.07 0.12 -0.04 2.09 2.25 1pyeA1 GLU 257 HB3 0.02 -0.00 0.13 -0.04 1.99 2.09 1pyeA1 GLU 257 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 1pyeA1 GLU 257 HG3 0.01 -0.00 -0.21 -0.04 2.34 2.10 1pyeA1 ASP 258 H 0.08 0.11 -0.19 -0.55 8.40 7.85 1pyeA1 ASP 258 HA 0.16 0.11 0.42 -0.75 4.63 4.56 1pyeA1 ASP 258 HB2 0.28 0.01 0.03 -0.04 2.71 2.99 1pyeA1 ASP 258 HB3 0.35 -0.04 -0.08 -0.04 2.70 2.89 1pyeA1 GLY 259 H -0.03 0.09 -0.26 -0.55 8.43 7.69 1pyeA1 GLY 259 HA2 -1.26 0.05 0.38 -0.51 4.01 2.67 1pyeA1 GLY 259 HA3 -0.48 0.08 0.25 -0.51 4.01 3.36 1pyeA1 ARG 260 H -0.12 0.54 -0.18 -0.55 8.46 8.15 1pyeA1 ARG 260 HA -0.07 0.07 0.37 -0.75 4.34 3.95 1pyeA1 ARG 260 HB2 -0.05 -0.01 -0.03 -0.04 1.90 1.78 1pyeA1 ARG 260 HB3 0.01 -0.07 -0.08 -0.04 1.80 1.62 1pyeA1 ARG 260 HG2 -0.05 0.00 -0.14 -0.04 1.67 1.44 1pyeA1 ARG 260 HG3 -0.05 0.22 -0.32 -0.04 1.67 1.48 1pyeA1 ARG 260 HD2 0.07 -0.07 -0.42 -0.04 3.22 2.77 1pyeA1 ARG 260 HD3 -0.01 0.15 -0.20 -0.04 3.22 3.12 1pyeA1 SER 261 H -0.09 0.53 -0.28 -0.55 8.46 8.08 1pyeA1 SER 261 HA -0.14 0.00 0.42 -0.75 4.49 4.03 1pyeA1 SER 261 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1pyeA1 SER 261 HB3 0.12 0.07 0.24 -0.04 3.93 4.32 1pyeA1 LEU 262 H -0.33 0.56 -0.13 -0.55 8.37 7.92 1pyeA1 LEU 262 HA -0.35 0.01 0.47 -0.75 4.35 3.73 1pyeA1 LEU 262 HB2 -1.21 -0.07 0.11 -0.04 1.64 0.44 1pyeA1 LEU 262 HB3 -0.51 0.12 0.18 -0.04 1.64 1.38 1pyeA1 LEU 262 HG -0.18 0.02 -0.28 -0.04 1.64 1.16 1pyeA1 LEU 262 HD13 -0.13 -0.02 0.02 -0.04 0.93 0.77 1pyeA1 LEU 262 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.47 1pyeA1 LEU 263 H -0.10 0.65 -0.04 -0.55 8.37 8.34 1pyeA1 LEU 263 HA 0.06 0.00 0.38 -0.75 4.35 4.04 1pyeA1 LEU 263 HB2 -0.10 0.03 0.08 -0.04 1.64 1.61 1pyeA1 LEU 263 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1pyeA1 LEU 263 HG 0.16 -0.01 -0.25 -0.04 1.64 1.50 1pyeA1 LEU 263 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.85 1pyeA1 LEU 263 HD23 -0.23 -0.00 -0.06 -0.04 0.89 0.55 1pyeA1 SER 264 H -0.28 0.60 -0.26 -0.55 8.46 7.98 1pyeA1 SER 264 HA -0.36 0.03 0.34 -0.75 4.49 3.75 1pyeA1 SER 264 HB2 -1.17 0.02 0.12 -0.04 3.95 2.87 1pyeA1 SER 264 HB3 -0.42 0.10 0.12 -0.04 3.93 3.69 1pyeA1 GLN 265 H -0.25 0.44 -0.24 -0.55 8.47 7.87 1pyeA1 GLN 265 HA -0.90 0.05 0.55 -0.75 4.36 3.30 1pyeA1 GLN 265 HB2 -0.10 0.11 0.13 -0.04 2.15 2.25 1pyeA1 GLN 265 HB3 -0.07 -0.09 0.14 -0.04 2.02 1.95 1pyeA1 GLN 265 HG2 -0.08 -0.05 0.03 -0.04 2.40 2.25 1pyeA1 GLN 265 HG3 -0.12 0.35 0.15 -0.04 2.39 2.72 1pyeA1 GLN 265 HE21 0.22 -0.07 -0.05 -0.04 6.97 7.03 1pyeA1 GLN 265 HE22 0.14 0.11 -0.21 -0.04 7.69 7.69 1pyeA1 MET 266 H -0.14 0.42 -0.28 -0.55 8.47 7.93 1pyeA1 MET 266 HA -0.01 0.02 0.59 -0.75 4.52 4.36 1pyeA1 MET 266 HB2 -0.05 0.11 0.12 -0.04 2.15 2.30 1pyeA1 MET 266 HB3 -0.02 0.02 0.06 -0.04 2.03 2.04 1pyeA1 MET 266 HG2 0.00 -0.05 -0.05 -0.04 2.63 2.49 1pyeA1 MET 266 HG3 -0.05 0.23 -0.05 -0.04 2.56 2.65 1pyeA1 MET 266 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 1pyeA1 LEU 267 H -0.15 0.33 -0.31 -0.55 8.37 7.69 1pyeA1 LEU 267 HA -0.21 0.16 0.86 -0.75 4.35 4.41 1pyeA1 LEU 267 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1pyeA1 LEU 267 HB3 -0.35 -0.05 0.14 -0.04 1.64 1.34 1pyeA1 LEU 267 HG -0.24 0.05 -0.14 -0.04 1.64 1.27 1pyeA1 LEU 267 HD13 -0.28 -0.02 -0.11 -0.04 0.93 0.48 1pyeA1 LEU 267 HD23 -1.20 0.02 -0.10 -0.04 0.89 -0.44 1pyeA1 HIS 268 H 0.01 0.14 -0.40 -0.55 8.41 7.61 1pyeA1 HIS 268 HA 0.02 0.05 0.45 -0.75 4.63 4.40 1pyeA1 HIS 268 HB2 0.02 0.04 -0.07 -0.04 3.26 3.21 1pyeA1 HIS 268 HB3 -0.01 -0.13 -0.10 -0.04 3.20 2.91 1pyeA1 HIS 268 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1pyeA1 HIS 268 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 1pyeA1 TYR 269 H 0.14 0.11 0.16 -0.55 8.29 8.15 1pyeA1 TYR 269 HA -0.28 0.10 0.35 -0.75 4.56 3.98 1pyeA1 TYR 269 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.05 1pyeA1 TYR 269 HB3 -0.36 -0.06 -0.10 -0.04 2.98 2.42 1pyeA1 TYR 269 HD2 0.06 -0.08 0.02 -0.04 7.15 7.11 1pyeA1 TYR 269 HE2 0.24 0.10 -0.10 -0.04 6.85 7.05 1pyeA1 ASP 270 H -0.24 0.12 -0.03 -0.55 8.40 7.71 1pyeA1 ASP 270 HA -1.21 0.13 0.50 -0.75 4.63 3.30 1pyeA1 ASP 270 HB2 -0.15 0.25 0.25 -0.04 2.71 3.02 1pyeA1 ASP 270 HB3 -0.12 -0.09 0.19 -0.04 2.70 2.64 1pyeA1 PRO 271 HA -0.02 0.14 0.34 -0.51 4.44 4.39 1pyeA1 PRO 271 HB2 0.09 0.02 0.01 -0.04 2.28 2.35 1pyeA1 PRO 271 HB3 0.06 -0.10 0.09 -0.04 2.02 2.03 1pyeA1 PRO 271 HG2 0.23 0.00 0.08 -0.04 2.03 2.30 1pyeA1 PRO 271 HG3 -0.04 0.06 0.12 -0.04 2.03 2.12 1pyeA1 PRO 271 HD2 0.12 0.05 0.20 -0.04 3.68 4.01 1pyeA1 PRO 271 HD3 -0.76 0.34 0.37 -0.04 3.65 3.56 1pyeA1 ASN 272 H 0.01 0.04 -0.47 -0.55 8.53 7.56 1pyeA1 ASN 272 HA 0.05 0.16 0.64 -0.75 4.76 4.86 1pyeA1 ASN 272 HB2 0.05 -0.01 0.01 -0.04 2.88 2.89 1pyeA1 ASN 272 HB3 0.05 0.03 0.04 -0.04 2.79 2.86 1pyeA1 ASN 272 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 1pyeA1 ASN 272 HD22 0.12 0.02 -0.01 -0.04 7.74 7.83 1pyeA1 LYS 273 H -0.00 0.28 -0.16 -0.55 8.42 7.98 1pyeA1 LYS 273 HA 0.05 0.11 0.66 -0.75 4.32 4.38 1pyeA1 LYS 273 HB2 -0.05 0.03 0.07 -0.04 1.87 1.87 1pyeA1 LYS 273 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.76 1pyeA1 LYS 273 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1pyeA1 LYS 273 HG3 -0.01 -0.12 -0.03 -0.04 1.46 1.25 1pyeA1 LYS 273 HD2 -0.12 -0.01 0.10 -0.04 1.69 1.62 1pyeA1 LYS 273 HD3 -0.13 -0.01 0.05 -0.04 1.68 1.55 1pyeA1 LYS 273 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1pyeA1 LYS 273 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 1pyeA1 ARG 274 H 0.06 0.19 -0.23 -0.55 8.46 7.93 1pyeA1 ARG 274 HA 0.14 0.11 0.40 -0.75 4.34 4.24 1pyeA1 ARG 274 HB2 0.08 0.01 -0.02 -0.04 1.90 1.93 1pyeA1 ARG 274 HB3 0.09 -0.06 -0.02 -0.04 1.80 1.77 1pyeA1 ARG 274 HG2 0.10 0.02 0.04 -0.04 1.67 1.78 1pyeA1 ARG 274 HG3 0.13 -0.12 -0.15 -0.04 1.67 1.49 1pyeA1 ARG 274 HD2 0.18 -0.12 0.05 -0.04 3.22 3.29 1pyeA1 ARG 274 HD3 0.31 0.17 0.02 -0.04 3.22 3.68 1pyeA1 ILE 275 H 0.04 0.50 0.23 -0.55 8.25 8.48 1pyeA1 ILE 275 HA 0.07 0.01 0.38 -0.75 4.18 3.89 1pyeA1 ILE 275 HB 0.04 0.02 0.08 -0.04 1.89 1.99 1pyeA1 ILE 275 HG12 0.08 0.19 -0.11 -0.04 1.49 1.61 1pyeA1 ILE 275 HG13 0.08 -0.10 0.03 -0.04 1.21 1.18 1pyeA1 ILE 275 HG23 0.02 0.03 -0.21 -0.04 0.93 0.73 1pyeA1 ILE 275 HD13 0.11 0.00 -0.20 -0.04 0.88 0.76 1pyeA1 SER 276 H 0.07 0.04 0.15 -0.55 8.46 8.18 1pyeA1 SER 276 HA 0.09 0.17 0.52 -0.75 4.49 4.52 1pyeA1 SER 276 HB2 0.08 -0.05 0.15 -0.04 3.95 4.09 1pyeA1 SER 276 HB3 0.06 0.16 0.12 -0.04 3.93 4.23 1pyeA1 ALA 277 H 0.13 0.16 0.12 -0.55 8.40 8.27 1pyeA1 ALA 277 HA 0.04 0.15 0.45 -0.75 4.34 4.22 1pyeA1 ALA 277 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 1pyeA1 LYS 278 H 0.05 0.07 -0.07 -0.55 8.42 7.92 1pyeA1 LYS 278 HA 0.01 0.14 0.39 -0.75 4.32 4.11 1pyeA1 LYS 278 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 1pyeA1 LYS 278 HB3 0.04 0.05 -0.07 -0.04 1.79 1.77 1pyeA1 LYS 278 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1pyeA1 LYS 278 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1pyeA1 LYS 278 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1pyeA1 LYS 278 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1pyeA1 LYS 278 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1pyeA1 LYS 278 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1pyeA1 ALA 279 H 0.06 0.03 -0.21 -0.55 8.40 7.74 1pyeA1 ALA 279 HA 0.08 0.10 0.39 -0.75 4.34 4.15 1pyeA1 ALA 279 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1pyeA1 ALA 280 H 0.09 0.36 -0.48 -0.55 8.40 7.82 1pyeA1 ALA 280 HA 0.19 -0.01 0.34 -0.75 4.34 4.10 1pyeA1 ALA 280 HB3 0.11 0.05 0.03 -0.04 1.41 1.56 1pyeA1 LEU 281 H 0.06 0.41 -0.30 -0.55 8.37 8.00 1pyeA1 LEU 281 HA 0.02 0.02 0.39 -0.75 4.35 4.03 1pyeA1 LEU 281 HB2 -0.00 0.16 0.10 -0.04 1.64 1.85 1pyeA1 LEU 281 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1pyeA1 LEU 281 HG -0.13 0.22 0.01 -0.04 1.64 1.69 1pyeA1 LEU 281 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.58 1pyeA1 LEU 281 HD23 -0.74 -0.03 -0.03 -0.04 0.89 0.05 1pyeA1 ALA 282 H 0.17 0.36 -0.62 -0.55 8.40 7.77 1pyeA1 ALA 282 HA 0.18 0.14 0.68 -0.75 4.34 4.59 1pyeA1 ALA 282 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 1pyeA1 HIS 283 H 0.40 0.46 -0.28 -0.55 8.41 8.45 1pyeA1 HIS 283 HA 0.10 0.08 0.47 -0.75 4.63 4.52 1pyeA1 HIS 283 HB2 0.14 0.08 0.17 -0.04 3.26 3.61 1pyeA1 HIS 283 HB3 0.16 -0.02 0.11 -0.04 3.20 3.41 1pyeA1 HIS 283 HD2 0.02 0.05 -0.01 -0.04 6.97 6.97 1pyeA1 HIS 283 HE1 -0.02 -0.05 0.13 -0.04 7.75 7.76 1pyeA1 PRO 284 HA 0.03 0.12 0.39 -0.51 4.44 4.48 1pyeA1 PRO 284 HB2 -0.06 -0.05 0.03 -0.04 2.28 2.16 1pyeA1 PRO 284 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 1pyeA1 PRO 284 HG2 -0.21 0.02 0.09 -0.04 2.03 1.88 1pyeA1 PRO 284 HG3 -0.10 0.10 0.10 -0.04 2.03 2.08 1pyeA1 PRO 284 HD2 -1.36 0.06 0.21 -0.04 3.68 2.55 1pyeA1 PRO 284 HD3 -0.29 0.24 0.24 -0.04 3.65 3.80 1pyeA1 PHE 285 H 0.81 0.12 -0.43 -0.55 8.34 8.29 1pyeA1 PHE 285 HA -0.06 -0.04 0.32 -0.75 4.62 4.08 1pyeA1 PHE 285 HB2 -0.16 0.01 -0.12 -0.04 3.15 2.84 1pyeA1 PHE 285 HB3 -0.69 0.10 -0.07 -0.04 3.06 2.36 1pyeA1 PHE 285 HD2 -0.67 -0.03 -0.11 -0.04 7.28 6.42 1pyeA1 PHE 285 HE2 -0.12 -0.01 -0.03 -0.04 7.38 7.18 1pyeA1 PHE 285 HZ 0.17 0.04 -0.03 -0.04 7.32 7.46 1pyeA1 PHE 286 H 0.07 0.50 -0.34 -0.55 8.34 8.02 1pyeA1 PHE 286 HA -0.26 0.10 0.63 -0.75 4.62 4.34 1pyeA1 PHE 286 HB2 0.10 0.23 0.01 -0.04 3.15 3.45 1pyeA1 PHE 286 HB3 -0.32 -0.03 0.14 -0.04 3.06 2.81 1pyeA1 PHE 286 HD2 0.04 0.08 -0.02 -0.04 7.28 7.34 1pyeA1 PHE 286 HE2 0.11 0.08 -0.06 -0.04 7.38 7.47 1pyeA1 PHE 286 HZ 0.04 -0.04 -0.19 -0.04 7.32 7.09 1pyeA1 GLN 287 H 0.01 0.50 -0.40 -0.55 8.47 8.03 1pyeA1 GLN 287 HA 0.01 0.07 0.38 -0.75 4.36 4.07 1pyeA1 GLN 287 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1pyeA1 GLN 287 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 1pyeA1 GLN 287 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 1pyeA1 GLN 287 HG3 0.03 0.24 0.25 -0.04 2.39 2.87 1pyeA1 GLN 287 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1pyeA1 GLN 287 HE22 0.02 0.07 -0.01 -0.04 7.69 7.72 1pyeA1 ASP 288 H -0.11 0.15 -0.31 -0.55 8.40 7.58 1pyeA1 ASP 288 HA -0.07 0.25 0.88 -0.75 4.63 4.94 1pyeA1 ASP 288 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.72 1pyeA1 ASP 288 HB3 -0.06 -0.04 -0.04 -0.04 2.70 2.52 1pyeA1 VAL 289 H -0.16 0.43 -0.37 -0.55 8.24 7.59 1pyeA1 VAL 289 HA -0.16 0.00 0.45 -0.75 4.13 3.66 1pyeA1 VAL 289 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 1pyeA1 VAL 289 HG13 -0.79 0.04 -0.04 -0.04 0.97 0.14 1pyeA1 VAL 289 HG23 -0.23 0.01 -0.06 -0.04 0.95 0.63 1pyeA1 THR 290 H -0.11 0.20 0.24 -0.55 8.28 8.06 1pyeA1 THR 290 HA -0.08 0.17 0.71 -0.75 4.39 4.43 1pyeA1 THR 290 HB -0.05 -0.10 0.07 -0.04 4.32 4.20 1pyeA1 THR 290 HG23 -0.06 0.05 -0.19 -0.04 1.22 0.97 1pyeA1 LYS 291 H -0.04 0.13 0.02 -0.55 8.42 7.98 1pyeA1 LYS 291 HA -0.03 0.24 0.98 -0.75 4.32 4.75 1pyeA1 LYS 291 HB2 0.00 -0.02 -0.07 -0.04 1.87 1.74 1pyeA1 LYS 291 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.85 1pyeA1 LYS 291 HG2 -0.00 0.09 -0.03 -0.04 1.46 1.48 1pyeA1 LYS 291 HG3 0.02 0.10 0.03 -0.04 1.46 1.57 1pyeA1 LYS 291 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1pyeA1 LYS 291 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1pyeA1 LYS 291 HE2 0.01 0.21 -0.15 -0.04 2.99 3.02 1pyeA1 LYS 291 HE3 0.04 0.08 -0.33 -0.04 2.99 2.74 1pyeA1 PRO 292 HA -0.03 0.04 0.47 -0.51 4.44 4.40 1pyeA1 PRO 292 HB2 -0.06 0.03 -0.20 -0.04 2.28 2.00 1pyeA1 PRO 292 HB3 -0.03 0.01 0.01 -0.04 2.02 1.96 1pyeA1 PRO 292 HG2 -0.07 -0.07 -0.40 -0.04 2.03 1.45 1pyeA1 PRO 292 HG3 -0.05 -0.00 -0.14 -0.04 2.03 1.80 1pyeA1 PRO 292 HD2 -0.11 0.12 0.05 -0.04 3.68 3.69 1pyeA1 PRO 292 HD3 -0.06 0.18 -0.53 -0.04 3.65 3.20 1pyeA1 VAL 293 H -0.02 0.11 0.13 -0.55 8.24 7.91 1pyeA1 VAL 293 HA -0.03 0.19 0.71 -0.75 4.13 4.25 1pyeA1 VAL 293 HB -0.04 0.17 0.04 -0.04 2.12 2.24 1pyeA1 VAL 293 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1pyeA1 VAL 293 HG23 -0.02 -0.04 0.07 -0.04 0.95 0.91 1pyeA1 PRO 294 HA 0.11 0.08 0.48 -0.51 4.44 4.60 1pyeA1 PRO 294 HB2 0.00 0.04 -0.13 -0.04 2.28 2.15 1pyeA1 PRO 294 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1pyeA1 PRO 294 HG2 -0.08 -0.04 -0.15 -0.04 2.03 1.72 1pyeA1 PRO 294 HG3 -0.13 0.06 -0.05 -0.04 2.03 1.87 1pyeA1 PRO 294 HD2 -0.03 0.11 0.07 -0.04 3.68 3.78 1pyeA1 PRO 294 HD3 -0.02 0.18 0.12 -0.04 3.65 3.89 1pyeA1 HIS 295 H 0.28 0.19 0.08 -0.55 8.41 8.42 1pyeA1 HIS 295 HA 0.04 0.17 0.86 -0.75 4.63 4.94 1pyeA1 HIS 295 HB2 0.05 0.00 0.06 -0.04 3.26 3.34 1pyeA1 HIS 295 HB3 0.08 0.00 0.13 -0.04 3.20 3.37 1pyeA1 HIS 295 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1pyeA1 HIS 295 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1pyeA1 LEU 296 H -0.00 0.22 0.03 -0.55 8.37 8.07 1pyeA1 LEU 296 HA 0.21 0.22 0.89 -0.75 4.35 4.92 1pyeA1 LEU 296 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1pyeA1 LEU 296 HB3 0.04 0.01 -0.21 -0.04 1.64 1.44 1pyeA1 LEU 296 HG -0.06 0.05 -0.38 -0.04 1.64 1.20 1pyeA1 LEU 296 HD13 -0.10 -0.01 -0.37 -0.04 0.93 0.41 1pyeA1 LEU 296 HD23 -0.13 0.04 -0.27 -0.04 0.89 0.50 1pyeA1 ARG 297 H 0.13 0.24 0.02 -0.55 8.46 8.30 1pyeA1 ARG 297 HA 0.09 0.13 0.80 -0.75 4.34 4.60 1pyeA1 ARG 297 HB2 0.09 0.00 -0.01 -0.04 1.90 1.94 1pyeA1 ARG 297 HB3 0.08 -0.00 0.19 -0.04 1.80 2.02 1pyeA1 ARG 297 HG2 0.06 -0.00 0.01 -0.04 1.67 1.69 1pyeA1 ARG 297 HG3 0.05 -0.03 -0.00 -0.04 1.67 1.65 1pyeA1 ARG 297 HD2 0.06 0.23 -0.53 -0.04 3.22 2.94 1pyeA1 ARG 297 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.11 1pyeA1 LEU 298 H 0.04 0.15 -0.08 -0.55 8.37 7.93 1pyeA1 LEU 298 HA 0.08 0.23 0.48 -0.75 4.35 4.39 1pyeA1 LEU 298 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 1pyeA1 LEU 298 HB3 0.09 0.04 0.04 -0.04 1.64 1.76 1pyeA1 LEU 298 HG -0.03 -0.01 -0.21 -0.04 1.64 1.34 1pyeA1 LEU 298 HD13 -0.38 -0.01 -0.02 -0.04 0.93 0.48 1pyeA1 LEU 298 HD23 0.07 0.02 -0.17 -0.04 0.89 0.77