============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 10 1.000 5.329 -7.161 46.551 -99.200 -91.000 TYR 17 0.840 -0.287 -2.717 38.478 -99.200 -91.000 TYR 21 0.840 -2.800 1.162 34.122 -99.200 -91.000 PHE 23 1.000 -4.802 1.692 28.247 -99.200 -91.000 TRP 31 1.040 -2.866 15.389 25.512 -99.200 -91.000 TRP6 31 1.020 -0.763 16.214 26.223 -99.200 -91.000 HIS 42 0.900 9.131 24.119 12.999 -99.200 -91.000 HIS 44 0.900 8.506 29.528 22.440 -99.200 -91.000 TYR 73 0.840 4.839 7.256 30.177 -99.200 -91.000 HIS 76 0.900 11.247 7.153 31.321 -99.200 -91.000 PHE 79 1.000 7.495 9.603 21.489 -99.200 -91.000 PHE 80 1.000 7.188 16.497 23.404 -99.200 -91.000 TYR 95 0.840 7.792 20.519 29.013 -99.200 -91.000 PHE 128 1.000 -4.842 -4.664 16.796 -99.200 -91.000 HIS 129 0.900 -10.269 -3.346 24.313 -99.200 -91.000 TRP 134 1.040 -7.923 -12.301 13.765 -99.200 -91.000 TRP6 134 1.020 -5.700 -12.316 14.580 -99.200 -91.000 TYR 136 0.840 -10.838 -20.090 19.828 -99.200 -91.000 PHE 143 1.000 -8.021 -3.931 11.160 -99.200 -91.000 TRP 152 1.040 -10.467 -0.418 -1.412 -99.200 -91.000 TRP6 152 1.020 -8.294 -0.477 -2.353 -99.200 -91.000 PHE 154 1.000 -12.402 2.574 9.411 -99.200 -91.000 TYR 161 0.840 -7.824 5.126 8.389 -99.200 -91.000 TYR 165 0.840 -4.153 4.395 3.286 -99.200 -91.000 PHE 187 1.000 18.388 0.160 -6.065 -99.200 -91.000 PHE 211 1.000 20.185 4.684 -7.259 -99.200 -91.000 PHE 219 1.000 4.781 -7.735 -14.048 -99.200 -91.000 TYR 236 0.840 3.424 3.541 -14.723 -99.200 -91.000 PHE 242 1.000 1.678 -15.566 -7.578 -99.200 -91.000 HIS 258 0.900 4.338 -6.958 3.449 -99.200 -91.000 TRP 260 1.040 1.987 -12.517 -2.304 -99.200 -91.000 TRP6 260 1.020 0.071 -13.180 -3.521 -99.200 -91.000 TRP 325 1.040 13.230 -12.632 4.960 -99.200 -91.000 TRP6 325 1.020 11.658 -12.254 3.231 -99.200 -91.000 PHE 329 1.000 16.124 -14.965 0.174 -99.200 -91.000 PHE 334 1.000 16.629 -16.301 -6.236 -99.200 -91.000 TYR 337 0.840 20.881 -14.704 2.925 -99.200 -91.000 PHE 342 1.000 15.040 1.190 1.463 -99.200 -91.000 TYR 352 0.840 24.151 -11.391 -4.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qyoA1 ILE 5 HA -0.05 -0.02 0.18 -0.75 4.18 3.54 2qyoA1 ILE 5 HB -0.01 -0.11 0.12 -0.04 1.89 1.84 2qyoA1 ILE 5 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.46 2qyoA1 ILE 5 HG13 -0.01 0.03 0.02 -0.04 1.21 1.21 2qyoA1 ILE 5 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 2qyoA1 ILE 5 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.83 2qyoA1 ASN 6 H -0.01 0.13 0.06 -0.55 8.53 8.17 2qyoA1 ASN 6 HA -0.01 0.05 0.34 -0.75 4.76 4.38 2qyoA1 ASN 6 HB2 -0.01 0.00 0.13 -0.04 2.88 2.96 2qyoA1 ASN 6 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2qyoA1 ASN 6 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2qyoA1 ASN 6 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2qyoA1 ASN 7 H -0.01 0.11 -0.06 -0.55 8.53 8.02 2qyoA1 ASN 7 HA -0.02 0.30 0.55 -0.75 4.76 4.84 2qyoA1 ASN 7 HB2 -0.01 -0.12 0.01 -0.04 2.88 2.72 2qyoA1 ASN 7 HB3 -0.01 -0.06 0.27 -0.04 2.79 2.94 2qyoA1 ASN 7 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 2qyoA1 ASN 7 HD22 -0.01 -0.05 0.08 -0.04 7.74 7.73 2qyoA1 ARG 8 H -0.03 0.35 -0.13 -0.55 8.46 8.10 2qyoA1 ARG 8 HA -0.02 0.01 0.43 -0.75 4.34 4.01 2qyoA1 ARG 8 HB2 -0.05 0.10 -0.08 -0.04 1.90 1.84 2qyoA1 ARG 8 HB3 -0.03 -0.09 0.05 -0.04 1.80 1.69 2qyoA1 ARG 8 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.50 2qyoA1 ARG 8 HG3 -0.02 -0.03 -0.35 -0.04 1.67 1.23 2qyoA1 ARG 8 HD2 -0.03 0.27 -0.09 -0.04 3.22 3.33 2qyoA1 ARG 8 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.03 2qyoA1 LYS 9 H -0.02 0.07 0.17 -0.55 8.42 8.08 2qyoA1 LYS 9 HA -0.02 0.23 0.55 -0.75 4.32 4.32 2qyoA1 LYS 9 HB2 -0.01 -0.09 0.20 -0.04 1.87 1.92 2qyoA1 LYS 9 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 2qyoA1 LYS 9 HG2 -0.00 0.09 0.08 -0.04 1.46 1.59 2qyoA1 LYS 9 HG3 -0.01 0.02 0.11 -0.04 1.46 1.55 2qyoA1 LYS 9 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 2qyoA1 LYS 9 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 2qyoA1 LYS 9 HE2 0.00 0.03 0.03 -0.04 2.99 3.02 2qyoA1 LYS 9 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2qyoA1 PRO 10 HA -0.31 0.10 0.39 -0.51 4.44 4.11 2qyoA1 PRO 10 HB2 0.07 -0.02 0.08 -0.04 2.28 2.38 2qyoA1 PRO 10 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 2qyoA1 PRO 10 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2qyoA1 PRO 10 HG3 -0.06 0.12 0.11 -0.04 2.03 2.16 2qyoA1 PRO 10 HD2 -0.00 0.05 0.24 -0.04 3.68 3.92 2qyoA1 PRO 10 HD3 -0.03 0.30 0.29 -0.04 3.65 4.17 2qyoA1 SER 11 H 0.03 0.14 -0.26 -0.55 8.46 7.82 2qyoA1 SER 11 HA 0.19 0.07 0.36 -0.75 4.49 4.36 2qyoA1 SER 11 HB2 0.06 0.05 0.01 -0.04 3.95 4.03 2qyoA1 SER 11 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 2qyoA1 GLU 12 H -0.02 0.24 -0.23 -0.55 8.60 8.05 2qyoA1 GLU 12 HA 0.01 0.04 0.43 -0.75 4.29 4.02 2qyoA1 GLU 12 HB2 -0.01 -0.08 0.15 -0.04 2.09 2.10 2qyoA1 GLU 12 HB3 -0.03 0.10 0.07 -0.04 1.99 2.08 2qyoA1 GLU 12 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2qyoA1 GLU 12 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2qyoA1 ILE 13 H -0.13 0.42 -0.16 -0.55 8.25 7.83 2qyoA1 ILE 13 HA -0.08 0.05 0.41 -0.75 4.18 3.81 2qyoA1 ILE 13 HB -0.47 0.09 0.15 -0.04 1.89 1.62 2qyoA1 ILE 13 HG12 -0.10 0.03 0.00 -0.04 1.49 1.38 2qyoA1 ILE 13 HG13 -0.12 -0.03 -0.14 -0.04 1.21 0.88 2qyoA1 ILE 13 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.52 2qyoA1 ILE 13 HD13 -0.15 0.03 -0.07 -0.04 0.88 0.66 2qyoA1 PHE 14 H -0.18 0.73 -0.04 -0.55 8.34 8.30 2qyoA1 PHE 14 HA 0.00 0.02 0.47 -0.75 4.62 4.36 2qyoA1 PHE 14 HB2 -0.00 0.06 0.10 -0.04 3.15 3.27 2qyoA1 PHE 14 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.00 2qyoA1 PHE 14 HD2 -0.00 -0.05 -0.10 -0.04 7.28 7.09 2qyoA1 PHE 14 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2qyoA1 PHE 14 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2qyoA1 LYS 15 H 0.09 0.51 -0.23 -0.55 8.42 8.24 2qyoA1 LYS 15 HA 0.07 0.02 0.48 -0.75 4.32 4.14 2qyoA1 LYS 15 HB2 0.04 0.14 0.20 -0.04 1.87 2.21 2qyoA1 LYS 15 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 2qyoA1 LYS 15 HG2 0.05 -0.06 0.05 -0.04 1.46 1.46 2qyoA1 LYS 15 HG3 0.06 0.32 0.08 -0.04 1.46 1.88 2qyoA1 LYS 15 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2qyoA1 LYS 15 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2qyoA1 LYS 15 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2qyoA1 LYS 15 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2qyoA1 ALA 16 H 0.04 0.49 -0.19 -0.55 8.40 8.20 2qyoA1 ALA 16 HA 0.05 -0.01 0.46 -0.75 4.34 4.08 2qyoA1 ALA 16 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 2qyoA1 GLN 17 H 0.10 0.47 -0.13 -0.55 8.47 8.37 2qyoA1 GLN 17 HA 0.17 0.01 0.41 -0.75 4.36 4.19 2qyoA1 GLN 17 HB2 0.18 0.02 0.11 -0.04 2.15 2.42 2qyoA1 GLN 17 HB3 0.18 0.14 0.18 -0.04 2.02 2.49 2qyoA1 GLN 17 HG2 0.02 -0.03 -0.29 -0.04 2.40 2.07 2qyoA1 GLN 17 HG3 0.30 -0.03 0.02 -0.04 2.39 2.65 2qyoA1 GLN 17 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.95 2qyoA1 GLN 17 HE22 0.22 -0.01 -0.02 -0.04 7.69 7.85 2qyoA1 ALA 18 H 0.09 0.53 -0.21 -0.55 8.40 8.25 2qyoA1 ALA 18 HA 0.02 -0.00 0.44 -0.75 4.34 4.05 2qyoA1 ALA 18 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2qyoA1 LEU 19 H 0.09 0.51 -0.11 -0.55 8.37 8.31 2qyoA1 LEU 19 HA 0.08 -0.01 0.42 -0.75 4.35 4.09 2qyoA1 LEU 19 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 2qyoA1 LEU 19 HB3 0.07 0.15 0.20 -0.04 1.64 2.02 2qyoA1 LEU 19 HG 0.06 -0.05 0.04 -0.04 1.64 1.65 2qyoA1 LEU 19 HD13 0.04 -0.01 0.00 -0.04 0.93 0.93 2qyoA1 LEU 19 HD23 0.05 -0.01 -0.28 -0.04 0.89 0.62 2qyoA1 LEU 20 H 0.12 0.66 -0.14 -0.55 8.37 8.47 2qyoA1 LEU 20 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 2qyoA1 LEU 20 HB2 0.14 0.17 0.22 -0.04 1.64 2.13 2qyoA1 LEU 20 HB3 0.13 0.01 0.02 -0.04 1.64 1.75 2qyoA1 LEU 20 HG 0.05 -0.01 0.04 -0.04 1.64 1.68 2qyoA1 LEU 20 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.93 2qyoA1 LEU 20 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2qyoA1 TYR 21 H 0.38 0.64 -0.08 -0.55 8.29 8.67 2qyoA1 TYR 21 HA 0.10 -0.02 0.45 -0.75 4.56 4.34 2qyoA1 TYR 21 HB2 0.08 0.15 0.21 -0.04 3.06 3.47 2qyoA1 TYR 21 HB3 0.14 -0.05 -0.03 -0.04 2.98 3.00 2qyoA1 TYR 21 HD2 0.15 0.15 0.05 -0.04 7.15 7.46 2qyoA1 TYR 21 HE2 0.11 -0.02 -0.01 -0.04 6.85 6.89 2qyoA1 LYS 22 H 0.18 0.57 -0.18 -0.55 8.42 8.44 2qyoA1 LYS 22 HA 0.14 0.00 0.38 -0.75 4.32 4.08 2qyoA1 LYS 22 HB2 0.11 0.13 0.17 -0.04 1.87 2.24 2qyoA1 LYS 22 HB3 0.10 0.02 0.00 -0.04 1.79 1.86 2qyoA1 LYS 22 HG2 0.09 -0.01 0.01 -0.04 1.46 1.51 2qyoA1 LYS 22 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.48 2qyoA1 LYS 22 HD2 0.11 -0.01 0.08 -0.04 1.69 1.83 2qyoA1 LYS 22 HD3 0.14 -0.01 -0.01 -0.04 1.68 1.76 2qyoA1 LYS 22 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 2qyoA1 LYS 22 HE3 0.10 0.05 -0.30 -0.04 2.99 2.80 2qyoA1 ASN 23 H 0.09 0.50 -0.14 -0.55 8.53 8.43 2qyoA1 ASN 23 HA 0.07 0.02 0.57 -0.75 4.76 4.66 2qyoA1 ASN 23 HB2 0.05 0.14 0.18 -0.04 2.88 3.21 2qyoA1 ASN 23 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 2qyoA1 ASN 23 HD21 0.06 -0.09 -0.00 -0.04 7.03 6.96 2qyoA1 ASN 23 HD22 0.07 0.50 0.12 -0.04 7.74 8.39 2qyoA1 MET 24 H 0.03 0.62 -0.01 -0.55 8.47 8.56 2qyoA1 MET 24 HA -0.03 0.02 0.45 -0.75 4.52 4.21 2qyoA1 MET 24 HB2 -0.14 0.02 0.12 -0.04 2.15 2.11 2qyoA1 MET 24 HB3 -0.19 0.05 0.22 -0.04 2.03 2.06 2qyoA1 MET 24 HG2 -0.58 -0.01 -0.19 -0.04 2.63 1.81 2qyoA1 MET 24 HG3 -0.22 -0.03 0.05 -0.04 2.56 2.31 2qyoA1 MET 24 HE3 -0.87 0.01 0.00 -0.04 2.10 1.20 2qyoA1 TYR 25 H 0.13 0.62 -0.20 -0.55 8.29 8.30 2qyoA1 TYR 25 HA -0.04 0.11 0.74 -0.75 4.56 4.61 2qyoA1 TYR 25 HB2 -0.04 0.24 0.11 -0.04 3.06 3.33 2qyoA1 TYR 25 HB3 -0.20 -0.11 0.16 -0.04 2.98 2.79 2qyoA1 TYR 25 HD2 -0.10 0.03 0.04 -0.04 7.15 7.08 2qyoA1 TYR 25 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.85 2qyoA1 ALA 26 H 0.11 0.41 -0.58 -0.55 8.40 7.81 2qyoA1 ALA 26 HA 0.07 0.04 0.43 -0.75 4.34 4.13 2qyoA1 ALA 26 HB3 0.08 0.03 0.16 -0.04 1.41 1.64 2qyoA1 PHE 27 H 0.31 0.26 -0.34 -0.55 8.34 8.02 2qyoA1 PHE 27 HA 0.02 0.05 0.39 -0.75 4.62 4.32 2qyoA1 PHE 27 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 2qyoA1 PHE 27 HB3 -0.01 0.08 0.08 -0.04 3.06 3.16 2qyoA1 PHE 27 HD2 0.02 0.05 -0.06 -0.04 7.28 7.26 2qyoA1 PHE 27 HE2 -0.02 0.04 0.00 -0.04 7.38 7.37 2qyoA1 PHE 27 HZ 0.11 -0.01 -0.01 -0.04 7.32 7.38 2qyoA1 VAL 28 H -0.58 0.58 -0.36 -0.55 8.24 7.34 2qyoA1 VAL 28 HA -0.20 0.01 0.47 -0.75 4.13 3.66 2qyoA1 VAL 28 HB -0.27 0.19 0.09 -0.04 2.12 2.08 2qyoA1 VAL 28 HG13 -0.18 -0.02 -0.02 -0.04 0.97 0.71 2qyoA1 VAL 28 HG23 -0.70 -0.01 0.04 -0.04 0.95 0.25 2qyoA1 ASP 29 H 0.03 0.51 -0.22 -0.55 8.40 8.17 2qyoA1 ASP 29 HA 0.25 0.03 0.39 -0.75 4.63 4.54 2qyoA1 ASP 29 HB2 0.09 0.09 0.14 -0.04 2.71 2.99 2qyoA1 ASP 29 HB3 0.12 -0.04 0.03 -0.04 2.70 2.77 2qyoA1 SER 30 H 0.07 0.26 -0.23 -0.55 8.46 8.01 2qyoA1 SER 30 HA 0.03 0.04 0.44 -0.75 4.49 4.25 2qyoA1 SER 30 HB2 0.10 0.19 0.17 -0.04 3.95 4.37 2qyoA1 SER 30 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.93 2qyoA1 MET 31 H 0.08 0.55 0.01 -0.55 8.47 8.57 2qyoA1 MET 31 HA 0.11 0.05 0.44 -0.75 4.52 4.36 2qyoA1 MET 31 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 2qyoA1 MET 31 HB3 0.11 -0.02 0.03 -0.04 2.03 2.11 2qyoA1 MET 31 HG2 0.23 0.21 0.07 -0.04 2.63 3.10 2qyoA1 MET 31 HG3 0.28 -0.02 -0.03 -0.04 2.56 2.75 2qyoA1 MET 31 HE3 0.10 0.02 -0.11 -0.04 2.10 2.07 2qyoA1 SER 32 H 0.07 0.65 -0.24 -0.55 8.46 8.39 2qyoA1 SER 32 HA 0.13 0.01 0.47 -0.75 4.49 4.34 2qyoA1 SER 32 HB2 0.14 0.12 0.11 -0.04 3.95 4.28 2qyoA1 SER 32 HB3 0.15 -0.07 0.02 -0.04 3.93 3.99 2qyoA1 LEU 33 H 0.03 0.45 -0.24 -0.55 8.37 8.06 2qyoA1 LEU 33 HA -0.18 -0.00 0.42 -0.75 4.35 3.83 2qyoA1 LEU 33 HB2 -0.27 0.06 0.13 -0.04 1.64 1.51 2qyoA1 LEU 33 HB3 -0.07 0.18 0.21 -0.04 1.64 1.91 2qyoA1 LEU 33 HG -0.15 -0.02 -0.25 -0.04 1.64 1.17 2qyoA1 LEU 33 HD13 -0.77 -0.02 -0.02 -0.04 0.93 0.08 2qyoA1 LEU 33 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 2qyoA1 LYS 34 H 0.05 0.64 -0.09 -0.55 8.42 8.46 2qyoA1 LYS 34 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 2qyoA1 LYS 34 HB2 0.05 0.04 0.08 -0.04 1.87 2.00 2qyoA1 LYS 34 HB3 0.10 0.10 0.16 -0.04 1.79 2.12 2qyoA1 LYS 34 HG2 0.08 -0.02 -0.21 -0.04 1.46 1.28 2qyoA1 LYS 34 HG3 0.05 -0.06 0.00 -0.04 1.46 1.41 2qyoA1 LYS 34 HD2 0.07 0.05 0.00 -0.04 1.69 1.77 2qyoA1 LYS 34 HD3 0.09 -0.03 0.00 -0.04 1.68 1.71 2qyoA1 LYS 34 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 2qyoA1 LYS 34 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 2qyoA1 TRP 35 H 0.28 0.55 -0.30 -0.55 7.97 7.95 2qyoA1 TRP 35 HA 0.00 0.00 0.41 -0.75 4.62 4.28 2qyoA1 TRP 35 HB2 0.01 0.03 0.12 -0.04 3.23 3.35 2qyoA1 TRP 35 HB3 0.00 0.13 0.22 -0.04 3.23 3.53 2qyoA1 TRP 35 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 2qyoA1 TRP 35 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 2qyoA1 TRP 35 HE3 0.01 0.17 -0.02 -0.04 7.59 7.70 2qyoA1 TRP 35 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.30 2qyoA1 TRP 35 HZ3 -0.06 -0.02 -0.13 -0.04 7.13 6.87 2qyoA1 TRP 35 HH2 -0.12 -0.02 -0.03 -0.04 7.19 6.98 2qyoA1 SER 36 H 0.24 0.60 -0.13 -0.55 8.46 8.63 2qyoA1 SER 36 HA -0.67 -0.02 0.33 -0.75 4.49 3.38 2qyoA1 SER 36 HB2 0.16 -0.10 0.04 -0.04 3.95 4.01 2qyoA1 SER 36 HB3 0.26 0.06 0.11 -0.04 3.93 4.32 2qyoA1 ILE 37 H -0.08 0.45 -0.31 -0.55 8.25 7.77 2qyoA1 ILE 37 HA -0.09 0.00 0.57 -0.75 4.18 3.91 2qyoA1 ILE 37 HB -0.05 0.15 0.17 -0.04 1.89 2.12 2qyoA1 ILE 37 HG12 -0.06 -0.05 0.06 -0.04 1.49 1.39 2qyoA1 ILE 37 HG13 -0.09 0.09 0.03 -0.04 1.21 1.20 2qyoA1 ILE 37 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.76 2qyoA1 ILE 37 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.72 2qyoA1 GLU 38 H -0.10 0.67 0.07 -0.55 8.60 8.69 2qyoA1 GLU 38 HA -0.07 0.02 0.44 -0.75 4.29 3.92 2qyoA1 GLU 38 HB2 -0.08 0.06 0.14 -0.04 2.09 2.16 2qyoA1 GLU 38 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.94 2qyoA1 GLU 38 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2qyoA1 GLU 38 HG3 0.01 0.26 0.07 -0.04 2.34 2.64 2qyoA1 MET 39 H -0.40 0.45 -0.33 -0.55 8.47 7.64 2qyoA1 MET 39 HA -0.25 0.12 0.57 -0.75 4.52 4.20 2qyoA1 MET 39 HB2 -0.82 -0.01 0.05 -0.04 2.15 1.32 2qyoA1 MET 39 HB3 -0.50 -0.05 0.06 -0.04 2.03 1.50 2qyoA1 MET 39 HG2 -1.18 0.19 0.01 -0.04 2.63 1.62 2qyoA1 MET 39 HG3 -2.07 -0.11 -0.07 -0.04 2.56 0.26 2qyoA1 MET 39 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2qyoA1 ASN 40 H -0.18 0.33 -0.49 -0.55 8.53 7.64 2qyoA1 ASN 40 HA -0.09 0.04 0.37 -0.75 4.76 4.33 2qyoA1 ASN 40 HB2 -0.09 0.24 -0.25 -0.04 2.88 2.74 2qyoA1 ASN 40 HB3 -0.05 -0.15 0.24 -0.04 2.79 2.80 2qyoA1 ASN 40 HD21 -0.05 -0.05 -0.02 -0.04 7.03 6.87 2qyoA1 ASN 40 HD22 -0.06 0.07 -0.15 -0.04 7.74 7.56 2qyoA1 ILE 41 H -0.20 0.45 -0.07 -0.55 8.25 7.87 2qyoA1 ILE 41 HA -0.11 0.07 0.37 -0.75 4.18 3.75 2qyoA1 ILE 41 HB -0.15 0.08 0.12 -0.04 1.89 1.90 2qyoA1 ILE 41 HG12 -0.26 0.00 -0.05 -0.04 1.49 1.13 2qyoA1 ILE 41 HG13 -0.40 0.05 -0.14 -0.04 1.21 0.68 2qyoA1 ILE 41 HG23 -0.28 -0.02 -0.14 -0.04 0.93 0.45 2qyoA1 ILE 41 HD13 -0.65 -0.02 -0.05 -0.04 0.88 0.12 2qyoA1 PRO 42 HA 0.19 0.03 0.37 -0.51 4.44 4.53 2qyoA1 PRO 42 HB2 0.02 0.09 -0.14 -0.04 2.28 2.21 2qyoA1 PRO 42 HB3 0.06 0.14 -0.04 -0.04 2.02 2.13 2qyoA1 PRO 42 HG2 0.01 0.06 -0.02 -0.04 2.03 2.03 2qyoA1 PRO 42 HG3 0.16 0.01 -0.02 -0.04 2.03 2.14 2qyoA1 PRO 42 HD2 -0.02 0.11 0.03 -0.04 3.68 3.76 2qyoA1 PRO 42 HD3 0.04 0.13 0.07 -0.04 3.65 3.86 2qyoA1 ASN 43 H 0.01 0.19 -0.28 -0.55 8.53 7.90 2qyoA1 ASN 43 HA 0.07 0.04 0.51 -0.75 4.76 4.63 2qyoA1 ASN 43 HB2 -0.00 0.12 0.13 -0.04 2.88 3.09 2qyoA1 ASN 43 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 2qyoA1 ASN 43 HD21 -0.04 0.39 0.07 -0.04 7.03 7.41 2qyoA1 ASN 43 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2qyoA1 ILE 44 H 0.01 0.52 -0.10 -0.55 8.25 8.13 2qyoA1 ILE 44 HA 0.03 0.04 0.43 -0.75 4.18 3.93 2qyoA1 ILE 44 HB -0.04 0.04 0.18 -0.04 1.89 2.03 2qyoA1 ILE 44 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.40 2qyoA1 ILE 44 HG13 -0.03 0.22 0.08 -0.04 1.21 1.43 2qyoA1 ILE 44 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2qyoA1 ILE 44 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.67 2qyoA1 ILE 45 H 0.06 0.58 -0.12 -0.55 8.25 8.22 2qyoA1 ILE 45 HA 0.06 0.04 0.43 -0.75 4.18 3.95 2qyoA1 ILE 45 HB 0.14 0.07 0.10 -0.04 1.89 2.16 2qyoA1 ILE 45 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 2qyoA1 ILE 45 HG13 0.01 0.21 0.05 -0.04 1.21 1.43 2qyoA1 ILE 45 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.91 2qyoA1 ILE 45 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.69 2qyoA1 HIS 46 H 0.18 0.52 -0.13 -0.55 8.41 8.43 2qyoA1 HIS 46 HA 0.05 -0.04 0.37 -0.75 4.63 4.26 2qyoA1 HIS 46 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 2qyoA1 HIS 46 HB3 0.03 0.09 0.20 -0.04 3.20 3.47 2qyoA1 HIS 46 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 2qyoA1 HIS 46 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.65 2qyoA1 ASN 47 H 0.11 0.67 -0.17 -0.55 8.53 8.59 2qyoA1 ASN 47 HA -0.06 -0.01 0.41 -0.75 4.76 4.34 2qyoA1 ASN 47 HB2 0.06 0.12 0.16 -0.04 2.88 3.17 2qyoA1 ASN 47 HB3 0.03 -0.06 0.02 -0.04 2.79 2.73 2qyoA1 ASN 47 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 2qyoA1 ASN 47 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 2qyoA1 HIS 48 H 0.12 0.35 -0.41 -0.55 8.41 7.93 2qyoA1 HIS 48 HA -0.02 -0.01 0.46 -0.75 4.63 4.31 2qyoA1 HIS 48 HB2 0.00 0.09 0.17 -0.04 3.26 3.49 2qyoA1 HIS 48 HB3 0.00 0.14 0.15 -0.04 3.20 3.45 2qyoA1 HIS 48 HD2 0.01 0.26 -0.33 -0.04 6.97 6.86 2qyoA1 HIS 48 HE1 0.00 -0.07 0.02 -0.04 7.75 7.65 2qyoA1 GLY 49 H -0.03 0.39 -0.27 -0.55 8.43 7.97 2qyoA1 GLY 49 HA2 -0.09 0.01 0.31 -0.51 4.01 3.72 2qyoA1 GLY 49 HA3 -0.10 0.05 0.41 -0.51 4.01 3.86 2qyoA1 LYS 50 H 0.11 0.32 -0.27 -0.55 8.42 8.03 2qyoA1 LYS 50 HA 0.05 0.00 0.35 -0.75 4.32 3.97 2qyoA1 LYS 50 HB2 0.04 -0.05 0.12 -0.04 1.87 1.93 2qyoA1 LYS 50 HB3 -0.00 0.17 0.02 -0.04 1.79 1.94 2qyoA1 LYS 50 HG2 -0.12 0.14 -0.33 -0.04 1.46 1.11 2qyoA1 LYS 50 HG3 0.16 0.10 -0.28 -0.04 1.46 1.40 2qyoA1 LYS 50 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.55 2qyoA1 LYS 50 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.52 2qyoA1 LYS 50 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.80 2qyoA1 LYS 50 HE3 -0.25 0.10 -0.03 -0.04 2.99 2.77 2qyoA1 PRO 51 HA 0.08 0.20 0.38 -0.51 4.44 4.59 2qyoA1 PRO 51 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.20 2qyoA1 PRO 51 HB3 0.03 -0.04 -0.26 -0.04 2.02 1.71 2qyoA1 PRO 51 HG2 0.03 0.03 -0.00 -0.04 2.03 2.04 2qyoA1 PRO 51 HG3 0.05 -0.00 -0.00 -0.04 2.03 2.04 2qyoA1 PRO 51 HD2 0.05 0.11 0.15 -0.04 3.68 3.94 2qyoA1 PRO 51 HD3 0.05 0.13 0.15 -0.04 3.65 3.93 2qyoA1 ILE 52 H 0.03 0.48 0.33 -0.55 8.25 8.54 2qyoA1 ILE 52 HA -0.19 0.20 0.98 -0.75 4.18 4.41 2qyoA1 ILE 52 HB -0.38 0.15 0.07 -0.04 1.89 1.70 2qyoA1 ILE 52 HG12 -0.21 0.04 -0.13 -0.04 1.49 1.15 2qyoA1 ILE 52 HG13 -0.84 -0.00 0.05 -0.04 1.21 0.38 2qyoA1 ILE 52 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 2qyoA1 ILE 52 HD13 -0.27 0.02 -0.16 -0.04 0.88 0.43 2qyoA1 THR 53 H -0.07 0.17 0.17 -0.55 8.28 8.00 2qyoA1 THR 53 HA -0.11 0.30 0.66 -0.75 4.39 4.48 2qyoA1 THR 53 HB -0.03 -0.04 0.12 -0.04 4.32 4.32 2qyoA1 THR 53 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.22 2qyoA1 LEU 54 H -0.06 0.47 0.27 -0.55 8.37 8.51 2qyoA1 LEU 54 HA 0.23 0.10 0.38 -0.75 4.35 4.31 2qyoA1 LEU 54 HB2 0.15 0.06 0.13 -0.04 1.64 1.94 2qyoA1 LEU 54 HB3 0.04 -0.04 0.18 -0.04 1.64 1.77 2qyoA1 LEU 54 HG 0.07 -0.01 -0.24 -0.04 1.64 1.42 2qyoA1 LEU 54 HD13 0.16 0.01 0.01 -0.04 0.93 1.07 2qyoA1 LEU 54 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 2qyoA1 SER 55 H 0.01 0.11 -0.11 -0.55 8.46 7.92 2qyoA1 SER 55 HA 0.02 0.09 0.38 -0.75 4.49 4.23 2qyoA1 SER 55 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 2qyoA1 SER 55 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 2qyoA1 ASN 56 H -0.01 0.07 -0.24 -0.55 8.53 7.80 2qyoA1 ASN 56 HA 0.00 0.10 0.50 -0.75 4.76 4.61 2qyoA1 ASN 56 HB2 -0.07 -0.01 0.11 -0.04 2.88 2.87 2qyoA1 ASN 56 HB3 -0.03 0.08 0.03 -0.04 2.79 2.83 2qyoA1 ASN 56 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 2qyoA1 ASN 56 HD22 0.04 -0.06 0.08 -0.04 7.74 7.76 2qyoA1 LEU 57 H -0.01 0.51 -0.25 -0.55 8.37 8.07 2qyoA1 LEU 57 HA -0.06 0.08 0.41 -0.75 4.35 4.03 2qyoA1 LEU 57 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.61 2qyoA1 LEU 57 HB3 0.05 0.04 0.15 -0.04 1.64 1.84 2qyoA1 LEU 57 HG -0.04 -0.01 -0.30 -0.04 1.64 1.25 2qyoA1 LEU 57 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 2qyoA1 LEU 57 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 2qyoA1 VAL 58 H 0.02 0.63 0.02 -0.55 8.24 8.36 2qyoA1 VAL 58 HA 0.02 0.06 0.43 -0.75 4.13 3.88 2qyoA1 VAL 58 HB 0.03 -0.03 0.07 -0.04 2.12 2.14 2qyoA1 VAL 58 HG13 0.05 0.01 0.05 -0.04 0.97 1.04 2qyoA1 VAL 58 HG23 0.02 0.06 0.00 -0.04 0.95 0.99 2qyoA1 SER 59 H 0.00 0.28 -0.51 -0.55 8.46 7.69 2qyoA1 SER 59 HA 0.01 0.04 0.50 -0.75 4.49 4.28 2qyoA1 SER 59 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 2qyoA1 SER 59 HB3 0.01 0.08 0.18 -0.04 3.93 4.15 2qyoA1 ILE 60 H -0.01 0.48 -0.06 -0.55 8.25 8.12 2qyoA1 ILE 60 HA 0.00 0.04 0.44 -0.75 4.18 3.90 2qyoA1 ILE 60 HB -0.02 0.07 0.18 -0.04 1.89 2.09 2qyoA1 ILE 60 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 2qyoA1 ILE 60 HG13 0.01 0.07 0.11 -0.04 1.21 1.36 2qyoA1 ILE 60 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2qyoA1 ILE 60 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2qyoA1 LEU 61 H -0.01 0.38 -0.19 -0.55 8.37 7.99 2qyoA1 LEU 61 HA -0.02 0.10 0.44 -0.75 4.35 4.11 2qyoA1 LEU 61 HB2 -0.00 -0.08 0.07 -0.04 1.64 1.59 2qyoA1 LEU 61 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2qyoA1 LEU 61 HG -0.06 0.08 0.03 -0.04 1.64 1.65 2qyoA1 LEU 61 HD13 -0.07 -0.05 -0.10 -0.04 0.93 0.66 2qyoA1 LEU 61 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.75 2qyoA1 GLN 62 H 0.00 0.17 -0.61 -0.55 8.47 7.50 2qyoA1 GLN 62 HA 0.01 0.01 0.30 -0.75 4.36 3.92 2qyoA1 GLN 62 HB2 0.01 0.22 0.07 -0.04 2.15 2.41 2qyoA1 GLN 62 HB3 0.01 -0.14 0.16 -0.04 2.02 2.01 2qyoA1 GLN 62 HG2 0.01 -0.05 0.01 -0.04 2.40 2.32 2qyoA1 GLN 62 HG3 0.00 0.20 -0.34 -0.04 2.39 2.20 2qyoA1 GLN 62 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 2qyoA1 GLN 62 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 2qyoA1 ILE 63 H 0.02 0.45 0.05 -0.55 8.25 8.23 2qyoA1 ILE 63 HA 0.04 0.15 0.46 -0.75 4.18 4.07 2qyoA1 ILE 63 HB 0.04 -0.09 0.05 -0.04 1.89 1.85 2qyoA1 ILE 63 HG12 0.04 0.02 -0.04 -0.04 1.49 1.47 2qyoA1 ILE 63 HG13 0.08 -0.09 -0.02 -0.04 1.21 1.13 2qyoA1 ILE 63 HG23 0.06 0.04 -0.25 -0.04 0.93 0.74 2qyoA1 ILE 63 HD13 0.09 0.03 -0.11 -0.04 0.88 0.85 2qyoA1 PRO 64 HA 0.02 0.08 0.41 -0.51 4.44 4.44 2qyoA1 PRO 64 HB2 0.02 -0.13 0.01 -0.04 2.28 2.14 2qyoA1 PRO 64 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2qyoA1 PRO 64 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 2qyoA1 PRO 64 HG3 0.02 0.14 0.11 -0.04 2.03 2.25 2qyoA1 PRO 64 HD2 0.04 0.00 0.16 -0.04 3.68 3.85 2qyoA1 PRO 64 HD3 0.04 0.35 0.28 -0.04 3.65 4.27 2qyoA1 SER 65 H 0.01 0.18 0.18 -0.55 8.46 8.29 2qyoA1 SER 65 HA 0.01 0.11 0.39 -0.75 4.49 4.26 2qyoA1 SER 65 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2qyoA1 SER 65 HB3 0.01 0.08 0.15 -0.04 3.93 4.12 2qyoA1 THR 66 H 0.01 0.12 -0.20 -0.55 8.28 7.66 2qyoA1 THR 66 HA 0.00 0.12 0.50 -0.75 4.39 4.26 2qyoA1 THR 66 HB -0.00 0.03 0.14 -0.04 4.32 4.44 2qyoA1 THR 66 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 2qyoA1 LYS 67 H 0.01 0.55 -0.55 -0.55 8.42 7.87 2qyoA1 LYS 67 HA -0.01 0.17 0.95 -0.75 4.32 4.69 2qyoA1 LYS 67 HB2 0.03 0.14 0.01 -0.04 1.87 2.01 2qyoA1 LYS 67 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 2qyoA1 LYS 67 HG2 0.01 -0.09 -0.31 -0.04 1.46 1.03 2qyoA1 LYS 67 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 2qyoA1 LYS 67 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2qyoA1 LYS 67 HD3 -0.01 0.01 0.08 -0.04 1.68 1.72 2qyoA1 LYS 67 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2qyoA1 LYS 67 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2qyoA1 VAL 68 H 0.01 0.40 -0.11 -0.55 8.24 8.00 2qyoA1 VAL 68 HA 0.03 0.09 0.40 -0.75 4.13 3.90 2qyoA1 VAL 68 HB 0.02 0.08 0.12 -0.04 2.12 2.29 2qyoA1 VAL 68 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 2qyoA1 VAL 68 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2qyoA1 ASP 69 H 0.00 0.21 -0.17 -0.55 8.40 7.90 2qyoA1 ASP 69 HA 0.01 0.08 0.45 -0.75 4.63 4.42 2qyoA1 ASP 69 HB2 -0.01 0.02 0.05 -0.04 2.71 2.74 2qyoA1 ASP 69 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 2qyoA1 ASN 70 H -0.03 0.15 -0.46 -0.55 8.53 7.65 2qyoA1 ASN 70 HA -0.09 0.07 0.45 -0.75 4.76 4.43 2qyoA1 ASN 70 HB2 -0.06 0.19 0.11 -0.04 2.88 3.07 2qyoA1 ASN 70 HB3 -0.13 0.01 0.02 -0.04 2.79 2.65 2qyoA1 ASN 70 HD21 -0.05 0.03 0.00 -0.04 7.03 6.98 2qyoA1 ASN 70 HD22 -0.08 -0.00 0.01 -0.04 7.74 7.62 2qyoA1 VAL 71 H -0.02 0.44 -0.17 -0.55 8.24 7.94 2qyoA1 VAL 71 HA -0.12 0.05 0.38 -0.75 4.13 3.69 2qyoA1 VAL 71 HB 0.06 0.13 0.16 -0.04 2.12 2.44 2qyoA1 VAL 71 HG13 0.22 -0.01 -0.12 -0.04 0.97 1.02 2qyoA1 VAL 71 HG23 0.18 0.07 0.03 -0.04 0.95 1.19 2qyoA1 GLN 72 H 0.01 0.44 -0.20 -0.55 8.47 8.17 2qyoA1 GLN 72 HA 0.06 0.00 0.34 -0.75 4.36 4.01 2qyoA1 GLN 72 HB2 0.06 0.05 0.12 -0.04 2.15 2.34 2qyoA1 GLN 72 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 2qyoA1 GLN 72 HG2 0.08 0.00 -0.17 -0.04 2.40 2.26 2qyoA1 GLN 72 HG3 0.16 -0.05 0.02 -0.04 2.39 2.48 2qyoA1 GLN 72 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 2qyoA1 GLN 72 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 2qyoA1 ARG 73 H -0.04 0.51 -0.24 -0.55 8.46 8.13 2qyoA1 ARG 73 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2qyoA1 ARG 73 HB2 -0.09 0.12 0.16 -0.04 1.90 2.04 2qyoA1 ARG 73 HB3 -0.08 -0.04 0.01 -0.04 1.80 1.65 2qyoA1 ARG 73 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2qyoA1 ARG 73 HG3 -0.03 0.05 0.07 -0.04 1.67 1.72 2qyoA1 ARG 73 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.01 2qyoA1 ARG 73 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.07 2qyoA1 LEU 74 H -0.17 0.55 -0.20 -0.55 8.37 8.00 2qyoA1 LEU 74 HA -0.11 0.01 0.46 -0.75 4.35 3.95 2qyoA1 LEU 74 HB2 -0.61 0.13 0.21 -0.04 1.64 1.33 2qyoA1 LEU 74 HB3 -0.71 -0.03 -0.02 -0.04 1.64 0.83 2qyoA1 LEU 74 HG -0.44 0.00 0.03 -0.04 1.64 1.19 2qyoA1 LEU 74 HD13 -1.53 -0.00 -0.06 -0.04 0.93 -0.71 2qyoA1 LEU 74 HD23 -0.38 -0.01 0.03 -0.04 0.89 0.49 2qyoA1 MET 75 H -0.05 0.70 -0.10 -0.55 8.47 8.48 2qyoA1 MET 75 HA 0.05 -0.01 0.33 -0.75 4.52 4.14 2qyoA1 MET 75 HB2 -0.19 0.10 0.10 -0.04 2.15 2.13 2qyoA1 MET 75 HB3 -0.69 -0.07 -0.07 -0.04 2.03 1.16 2qyoA1 MET 75 HG2 -0.04 0.18 -0.01 -0.04 2.63 2.73 2qyoA1 MET 75 HG3 -0.67 -0.05 -0.08 -0.04 2.56 1.71 2qyoA1 MET 75 HE3 -1.45 -0.01 -0.10 -0.04 2.10 0.50 2qyoA1 ARG 76 H 0.07 0.61 -0.22 -0.55 8.46 8.36 2qyoA1 ARG 76 HA 0.18 -0.02 0.38 -0.75 4.34 4.13 2qyoA1 ARG 76 HB2 0.10 0.04 0.09 -0.04 1.90 2.10 2qyoA1 ARG 76 HB3 0.09 0.13 0.14 -0.04 1.80 2.12 2qyoA1 ARG 76 HG2 0.12 -0.01 -0.17 -0.04 1.67 1.56 2qyoA1 ARG 76 HG3 0.11 -0.04 0.02 -0.04 1.67 1.72 2qyoA1 ARG 76 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.19 2qyoA1 ARG 76 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 2qyoA1 TYR 77 H 0.19 0.54 -0.19 -0.55 8.29 8.28 2qyoA1 TYR 77 HA 0.07 0.02 0.47 -0.75 4.56 4.37 2qyoA1 TYR 77 HB2 -0.03 0.05 0.12 -0.04 3.06 3.16 2qyoA1 TYR 77 HB3 0.01 0.09 0.14 -0.04 2.98 3.17 2qyoA1 TYR 77 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 2qyoA1 TYR 77 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 2qyoA1 LEU 78 H 0.20 0.63 -0.07 -0.55 8.37 8.59 2qyoA1 LEU 78 HA 0.14 0.03 0.38 -0.75 4.35 4.14 2qyoA1 LEU 78 HB2 0.41 0.10 0.07 -0.04 1.64 2.19 2qyoA1 LEU 78 HB3 0.42 -0.09 -0.08 -0.04 1.64 1.86 2qyoA1 LEU 78 HG 0.22 0.07 0.00 -0.04 1.64 1.89 2qyoA1 LEU 78 HD13 0.50 0.02 -0.12 -0.04 0.93 1.29 2qyoA1 LEU 78 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.64 2qyoA1 ALA 79 H 0.24 0.62 -0.31 -0.55 8.40 8.41 2qyoA1 ALA 79 HA 0.22 -0.17 0.50 -0.75 4.34 4.14 2qyoA1 ALA 79 HB3 0.23 0.03 0.03 -0.04 1.41 1.66 2qyoA1 HIS 80 H 0.18 0.51 -0.14 -0.55 8.41 8.41 2qyoA1 HIS 80 HA 0.01 -0.00 0.44 -0.75 4.63 4.33 2qyoA1 HIS 80 HB2 0.06 0.02 0.17 -0.04 3.26 3.47 2qyoA1 HIS 80 HB3 -0.06 0.15 0.20 -0.04 3.20 3.45 2qyoA1 HIS 80 HD2 0.04 -0.02 0.05 -0.04 6.97 6.99 2qyoA1 HIS 80 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 2qyoA1 ASN 81 H -0.05 0.41 -0.29 -0.55 8.53 8.05 2qyoA1 ASN 81 HA -0.16 0.09 0.57 -0.75 4.76 4.50 2qyoA1 ASN 81 HB2 0.03 0.04 0.11 -0.04 2.88 3.01 2qyoA1 ASN 81 HB3 -0.03 -0.06 0.16 -0.04 2.79 2.82 2qyoA1 ASN 81 HD21 -0.89 -0.05 -0.03 -0.04 7.03 6.02 2qyoA1 ASN 81 HD22 -0.37 -0.02 -0.04 -0.04 7.74 7.26 2qyoA1 GLY 82 H -0.15 0.50 -0.59 -0.55 8.43 7.64 2qyoA1 GLY 82 HA2 -0.20 0.05 0.29 -0.51 4.01 3.64 2qyoA1 GLY 82 HA3 -0.37 0.06 0.61 -0.51 4.01 3.80 2qyoA1 PHE 83 H -0.11 0.65 0.05 -0.55 8.34 8.37 2qyoA1 PHE 83 HA -0.29 0.02 0.71 -0.75 4.62 4.30 2qyoA1 PHE 83 HB2 -0.24 0.09 -0.07 -0.04 3.15 2.90 2qyoA1 PHE 83 HB3 -0.71 -0.06 -0.04 -0.04 3.06 2.21 2qyoA1 PHE 83 HD2 -0.16 -0.01 -0.11 -0.04 7.28 6.96 2qyoA1 PHE 83 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.18 2qyoA1 PHE 83 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 2qyoA1 PHE 84 H 0.07 0.30 0.02 -0.55 8.34 8.18 2qyoA1 PHE 84 HA 0.09 0.18 0.65 -0.75 4.62 4.78 2qyoA1 PHE 84 HB2 0.13 -0.05 -0.15 -0.04 3.15 3.05 2qyoA1 PHE 84 HB3 0.17 0.03 -0.03 -0.04 3.06 3.19 2qyoA1 PHE 84 HD2 0.10 0.01 -0.22 -0.04 7.28 7.12 2qyoA1 PHE 84 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 2qyoA1 PHE 84 HZ -0.03 -0.02 -0.11 -0.04 7.32 7.12 2qyoA1 GLU 85 H 0.26 0.68 0.17 -0.55 8.60 9.17 2qyoA1 GLU 85 HA 0.10 0.18 0.87 -0.75 4.29 4.69 2qyoA1 GLU 85 HB2 0.06 0.02 -0.13 -0.04 2.09 2.00 2qyoA1 GLU 85 HB3 0.09 -0.07 0.03 -0.04 1.99 2.00 2qyoA1 GLU 85 HG2 0.05 0.09 -0.24 -0.04 2.34 2.19 2qyoA1 GLU 85 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34 2qyoA1 ILE 86 H 0.11 0.18 0.08 -0.55 8.25 8.07 2qyoA1 ILE 86 HA 0.03 0.26 0.78 -0.75 4.18 4.49 2qyoA1 ILE 86 HB 0.06 -0.01 0.13 -0.04 1.89 2.03 2qyoA1 ILE 86 HG12 0.30 0.02 -0.11 -0.04 1.49 1.65 2qyoA1 ILE 86 HG13 0.21 -0.03 -0.08 -0.04 1.21 1.27 2qyoA1 ILE 86 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2qyoA1 ILE 86 HD13 0.16 0.00 -0.03 -0.04 0.88 0.97 2qyoA1 ILE 87 H -0.08 0.81 0.35 -0.55 8.25 8.78 2qyoA1 ILE 87 HA -0.01 0.15 0.83 -0.75 4.18 4.39 2qyoA1 ILE 87 HB -0.04 -0.08 0.06 -0.04 1.89 1.79 2qyoA1 ILE 87 HG12 0.02 0.11 -0.15 -0.04 1.49 1.42 2qyoA1 ILE 87 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 2qyoA1 ILE 87 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 2qyoA1 ILE 87 HD13 0.02 0.03 -0.22 -0.04 0.88 0.66 2qyoA1 THR 88 H -0.02 0.30 0.12 -0.55 8.28 8.13 2qyoA1 THR 88 HA -0.04 0.17 0.70 -0.75 4.39 4.46 2qyoA1 THR 88 HB -0.06 -0.06 -0.29 -0.04 4.32 3.87 2qyoA1 THR 88 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 2qyoA1 ASN 89 H -0.02 0.24 0.04 -0.55 8.53 8.24 2qyoA1 ASN 89 HA -0.01 0.05 0.61 -0.75 4.76 4.66 2qyoA1 ASN 89 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 2qyoA1 ASN 89 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 2qyoA1 ASN 89 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 2qyoA1 ASN 89 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 2qyoA1 GLN 90 H -0.01 0.19 0.21 -0.55 8.47 8.32 2qyoA1 GLN 90 HA -0.00 0.02 0.34 -0.75 4.36 3.96 2qyoA1 GLN 90 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 2qyoA1 GLN 90 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2qyoA1 GLN 90 HG2 -0.00 0.02 -0.13 -0.04 2.40 2.24 2qyoA1 GLN 90 HG3 0.00 -0.03 0.06 -0.04 2.39 2.37 2qyoA1 GLN 90 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2qyoA1 GLN 90 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2qyoA1 GLU 91 H -0.00 0.12 0.10 -0.55 8.60 8.27 2qyoA1 GLU 91 HA -0.00 -0.02 0.32 -0.75 4.29 3.83 2qyoA1 GLU 91 HB2 -0.00 0.49 0.18 -0.04 2.09 2.72 2qyoA1 GLU 91 HB3 -0.00 -0.05 0.25 -0.04 1.99 2.15 2qyoA1 GLU 91 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 2qyoA1 GLU 91 HG3 -0.00 -0.07 -0.34 -0.04 2.34 1.88 2qyoA1 LEU 92 H -0.01 0.29 -0.46 -0.55 8.37 7.65 2qyoA1 LEU 92 HA -0.00 0.08 0.70 -0.75 4.35 4.38 2qyoA1 LEU 92 HB2 -0.01 0.27 0.03 -0.04 1.64 1.89 2qyoA1 LEU 92 HB3 -0.01 -0.13 0.07 -0.04 1.64 1.53 2qyoA1 LEU 92 HG -0.00 -0.03 0.06 -0.04 1.64 1.62 2qyoA1 LEU 92 HD13 -0.00 0.11 -0.37 -0.04 0.93 0.62 2qyoA1 LEU 92 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2qyoA1 GLU 93 H -0.00 0.15 -0.05 -0.55 8.60 8.15 2qyoA1 GLU 93 HA -0.01 0.12 0.42 -0.75 4.29 4.07 2qyoA1 GLU 93 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.10 2qyoA1 GLU 93 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2qyoA1 GLU 93 HG2 -0.00 -0.26 0.13 -0.04 2.34 2.18 2qyoA1 GLU 93 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 2qyoA1 ASN 94 H -0.00 0.06 -0.01 -0.55 8.53 8.04 2qyoA1 ASN 94 HA -0.00 0.04 0.28 -0.75 4.76 4.32 2qyoA1 ASN 94 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 2qyoA1 ASN 94 HB3 -0.00 0.00 -0.01 -0.04 2.79 2.73 2qyoA1 ASN 94 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 2qyoA1 ASN 94 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2qyoA1 GLU 95 H -0.01 0.08 -0.87 -0.55 8.60 7.26 2qyoA1 GLU 95 HA -0.01 0.01 0.70 -0.75 4.29 4.23 2qyoA1 GLU 95 HB2 -0.01 -0.09 0.00 -0.04 2.09 1.95 2qyoA1 GLU 95 HB3 -0.01 0.18 0.09 -0.04 1.99 2.21 2qyoA1 GLU 95 HG2 -0.02 0.24 -0.18 -0.04 2.34 2.33 2qyoA1 GLU 95 HG3 -0.02 -0.10 0.05 -0.04 2.34 2.24 2qyoA1 GLU 96 H -0.02 0.03 0.20 -0.55 8.60 8.27 2qyoA1 GLU 96 HA -0.03 0.14 0.54 -0.75 4.29 4.19 2qyoA1 GLU 96 HB2 -0.04 -0.09 0.22 -0.04 2.09 2.14 2qyoA1 GLU 96 HB3 -0.02 0.04 0.15 -0.04 1.99 2.13 2qyoA1 GLU 96 HG2 -0.02 0.03 0.16 -0.04 2.34 2.48 2qyoA1 GLU 96 HG3 -0.04 0.06 -0.05 -0.04 2.34 2.28 2qyoA1 GLU 97 H -0.08 0.03 0.20 -0.55 8.60 8.21 2qyoA1 GLU 97 HA -0.11 0.24 0.75 -0.75 4.29 4.41 2qyoA1 GLU 97 HB2 -0.22 0.05 0.01 -0.04 2.09 1.89 2qyoA1 GLU 97 HB3 -0.09 0.03 0.03 -0.04 1.99 1.91 2qyoA1 GLU 97 HG2 -0.10 -0.12 0.14 -0.04 2.34 2.23 2qyoA1 GLU 97 HG3 -0.40 -0.01 -0.14 -0.04 2.34 1.74 2qyoA1 ALA 98 H -0.22 0.68 0.35 -0.55 8.40 8.67 2qyoA1 ALA 98 HA -0.31 0.16 0.79 -0.75 4.34 4.22 2qyoA1 ALA 98 HB3 -0.08 -0.01 -0.25 -0.04 1.41 1.03 2qyoA1 TYR 99 H -0.06 0.67 0.24 -0.55 8.29 8.59 2qyoA1 TYR 99 HA 0.03 0.27 1.07 -0.75 4.56 5.18 2qyoA1 TYR 99 HB2 -0.13 0.01 0.13 -0.04 3.06 3.03 2qyoA1 TYR 99 HB3 -0.15 0.02 -0.05 -0.04 2.98 2.76 2qyoA1 TYR 99 HD2 -0.05 0.07 -0.15 -0.04 7.15 6.99 2qyoA1 TYR 99 HE2 -0.01 -0.04 -0.14 -0.04 6.85 6.62 2qyoA1 ALA 100 H 0.18 0.66 0.34 -0.55 8.40 9.04 2qyoA1 ALA 100 HA 0.14 0.15 0.85 -0.75 4.34 4.73 2qyoA1 ALA 100 HB3 0.09 0.01 0.04 -0.04 1.41 1.50 2qyoA1 LEU 101 H 0.14 0.15 0.08 -0.55 8.37 8.19 2qyoA1 LEU 101 HA 0.21 0.13 0.56 -0.75 4.35 4.50 2qyoA1 LEU 101 HB2 0.10 0.01 -0.01 -0.04 1.64 1.70 2qyoA1 LEU 101 HB3 0.08 0.00 -0.00 -0.04 1.64 1.68 2qyoA1 LEU 101 HG 0.17 -0.03 -0.06 -0.04 1.64 1.68 2qyoA1 LEU 101 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 2qyoA1 LEU 101 HD23 0.22 0.03 -0.07 -0.04 0.89 1.03 2qyoA1 THR 102 H -0.02 0.12 0.14 -0.55 8.28 7.98 2qyoA1 THR 102 HA -0.00 0.25 0.71 -0.75 4.39 4.59 2qyoA1 THR 102 HB -0.08 -0.06 0.11 -0.04 4.32 4.26 2qyoA1 THR 102 HG23 -0.02 0.03 -0.45 -0.04 1.22 0.74 2qyoA1 VAL 103 H -0.04 0.23 0.12 -0.55 8.24 8.00 2qyoA1 VAL 103 HA -0.02 0.11 0.39 -0.75 4.13 3.86 2qyoA1 VAL 103 HB -0.05 0.00 0.12 -0.04 2.12 2.15 2qyoA1 VAL 103 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 2qyoA1 VAL 103 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2qyoA1 ALA 104 H -0.09 0.15 -0.15 -0.55 8.40 7.76 2qyoA1 ALA 104 HA -0.02 0.07 0.35 -0.75 4.34 3.99 2qyoA1 ALA 104 HB3 -0.16 0.06 0.03 -0.04 1.41 1.30 2qyoA1 SER 105 H -0.06 0.08 -0.19 -0.55 8.46 7.75 2qyoA1 SER 105 HA -0.02 0.12 0.55 -0.75 4.49 4.38 2qyoA1 SER 105 HB2 -0.07 -0.06 0.08 -0.04 3.95 3.86 2qyoA1 SER 105 HB3 -0.42 0.18 0.17 -0.04 3.93 3.82 2qyoA1 GLU 106 H -0.01 0.49 -0.23 -0.55 8.60 8.30 2qyoA1 GLU 106 HA 0.01 0.06 0.44 -0.75 4.29 4.04 2qyoA1 GLU 106 HB2 -0.01 0.12 0.10 -0.04 2.09 2.27 2qyoA1 GLU 106 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 2qyoA1 GLU 106 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.24 2qyoA1 GLU 106 HG3 0.02 0.43 -0.08 -0.04 2.34 2.66 2qyoA1 LEU 107 H -0.01 0.39 -0.43 -0.55 8.37 7.77 2qyoA1 LEU 107 HA -0.03 0.04 0.36 -0.75 4.35 3.98 2qyoA1 LEU 107 HB2 0.00 0.26 0.10 -0.04 1.64 1.96 2qyoA1 LEU 107 HB3 -0.01 -0.11 0.11 -0.04 1.64 1.59 2qyoA1 LEU 107 HG -0.02 0.11 -0.00 -0.04 1.64 1.68 2qyoA1 LEU 107 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2qyoA1 LEU 107 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2qyoA1 LEU 108 H -0.02 0.47 -0.91 -0.55 8.37 7.37 2qyoA1 LEU 108 HA -0.03 -0.02 0.82 -0.75 4.35 4.36 2qyoA1 LEU 108 HB2 -0.02 0.17 0.09 -0.04 1.64 1.84 2qyoA1 LEU 108 HB3 -0.04 -0.07 0.13 -0.04 1.64 1.63 2qyoA1 LEU 108 HG -0.00 0.16 -0.16 -0.04 1.64 1.60 2qyoA1 LEU 108 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 2qyoA1 LEU 108 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.67 2qyoA1 VAL 109 H -0.05 0.40 -0.24 -0.55 8.24 7.81 2qyoA1 VAL 109 HA -0.04 -0.01 0.48 -0.75 4.13 3.80 2qyoA1 VAL 109 HB -0.13 0.06 0.19 -0.04 2.12 2.20 2qyoA1 VAL 109 HG13 -0.34 0.01 -0.11 -0.04 0.97 0.49 2qyoA1 VAL 109 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 2qyoA1 LYS 110 H -0.04 0.16 0.21 -0.55 8.42 8.19 2qyoA1 LYS 110 HA -0.05 -0.03 0.36 -0.75 4.32 3.85 2qyoA1 LYS 110 HB2 -0.03 0.02 0.12 -0.04 1.87 1.93 2qyoA1 LYS 110 HB3 -0.04 0.01 0.04 -0.04 1.79 1.77 2qyoA1 LYS 110 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.35 2qyoA1 LYS 110 HG3 -0.04 0.08 0.15 -0.04 1.46 1.61 2qyoA1 LYS 110 HD2 -0.04 0.02 0.05 -0.04 1.69 1.69 2qyoA1 LYS 110 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2qyoA1 LYS 110 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2qyoA1 LYS 110 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.81 2qyoA1 GLY 111 H -0.04 0.14 0.16 -0.55 8.43 8.14 2qyoA1 GLY 111 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.80 2qyoA1 GLY 111 HA3 -0.04 0.19 0.75 -0.51 4.01 4.40 2qyoA1 THR 112 H -0.06 0.29 -0.11 -0.55 8.28 7.85 2qyoA1 THR 112 HA -0.05 0.17 0.73 -0.75 4.39 4.48 2qyoA1 THR 112 HB -0.06 -0.10 0.09 -0.04 4.32 4.20 2qyoA1 THR 112 HG23 -0.14 0.05 -0.07 -0.04 1.22 1.02 2qyoA1 GLU 113 H -0.04 0.16 0.15 -0.55 8.60 8.33 2qyoA1 GLU 113 HA -0.03 0.11 0.32 -0.75 4.29 3.94 2qyoA1 GLU 113 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 2qyoA1 GLU 113 HB3 -0.03 0.03 0.05 -0.04 1.99 2.01 2qyoA1 GLU 113 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 2qyoA1 GLU 113 HG3 -0.03 -0.02 0.12 -0.04 2.34 2.38 2qyoA1 LEU 114 H -0.04 0.05 -0.18 -0.55 8.37 7.66 2qyoA1 LEU 114 HA -0.03 0.28 0.75 -0.75 4.35 4.59 2qyoA1 LEU 114 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2qyoA1 LEU 114 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 2qyoA1 LEU 114 HG -0.03 -0.07 -0.09 -0.04 1.64 1.41 2qyoA1 LEU 114 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2qyoA1 LEU 114 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.63 2qyoA1 CYS 115 H -0.04 0.27 -0.41 -0.55 8.50 7.77 2qyoA1 CYS 115 HA -0.04 0.13 0.21 -0.75 4.58 4.13 2qyoA1 CYS 115 HB2 -0.05 0.09 0.01 -0.04 2.97 2.98 2qyoA1 CYS 115 HB3 -0.04 0.02 0.08 -0.04 2.97 2.98 2qyoA1 LEU 116 H -0.03 0.68 0.34 -0.55 8.37 8.82 2qyoA1 LEU 116 HA -0.03 0.07 0.63 -0.75 4.35 4.27 2qyoA1 LEU 116 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 2qyoA1 LEU 116 HB3 -0.01 -0.12 0.15 -0.04 1.64 1.62 2qyoA1 LEU 116 HG -0.01 0.20 0.12 -0.04 1.64 1.91 2qyoA1 LEU 116 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2qyoA1 LEU 116 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2qyoA1 ALA 117 H -0.04 0.16 -0.20 -0.55 8.40 7.78 2qyoA1 ALA 117 HA -0.04 0.04 0.40 -0.75 4.34 3.99 2qyoA1 ALA 117 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2qyoA1 PRO 118 HA -0.05 0.05 0.40 -0.51 4.44 4.34 2qyoA1 PRO 118 HB2 -0.08 0.01 -0.06 -0.04 2.28 2.11 2qyoA1 PRO 118 HB3 -0.08 0.08 0.07 -0.04 2.02 2.06 2qyoA1 PRO 118 HG2 -0.06 0.15 -0.08 -0.04 2.03 2.01 2qyoA1 PRO 118 HG3 -0.05 0.01 -0.01 -0.04 2.03 1.94 2qyoA1 PRO 118 HD2 -0.05 0.35 -0.20 -0.04 3.68 3.74 2qyoA1 PRO 118 HD3 -0.04 0.00 -0.07 -0.04 3.65 3.50 2qyoA1 MET 119 H -0.05 0.22 -0.22 -0.55 8.47 7.88 2qyoA1 MET 119 HA -0.05 0.02 0.39 -0.75 4.52 4.13 2qyoA1 MET 119 HB2 -0.04 0.01 0.11 -0.04 2.15 2.20 2qyoA1 MET 119 HB3 -0.02 0.17 0.14 -0.04 2.03 2.28 2qyoA1 MET 119 HG2 0.00 0.00 -0.03 -0.04 2.63 2.56 2qyoA1 MET 119 HG3 0.01 -0.01 -0.25 -0.04 2.56 2.27 2qyoA1 MET 119 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.02 2qyoA1 VAL 120 H -0.02 0.51 -0.21 -0.55 8.24 7.98 2qyoA1 VAL 120 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 2qyoA1 VAL 120 HB -0.02 0.15 0.15 -0.04 2.12 2.35 2qyoA1 VAL 120 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.74 2qyoA1 VAL 120 HG23 -0.02 0.07 -0.02 -0.04 0.95 0.94 2qyoA1 GLU 121 H -0.01 0.60 -0.05 -0.55 8.60 8.59 2qyoA1 GLU 121 HA 0.03 0.03 0.34 -0.75 4.29 3.94 2qyoA1 GLU 121 HB2 -0.01 0.05 0.08 -0.04 2.09 2.16 2qyoA1 GLU 121 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 2qyoA1 GLU 121 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 2qyoA1 GLU 121 HG3 -0.02 0.30 0.06 -0.04 2.34 2.63 2qyoA1 CYS 122 H -0.00 0.52 -0.31 -0.55 8.50 8.16 2qyoA1 CYS 122 HA 0.15 -0.02 0.42 -0.75 4.58 4.37 2qyoA1 CYS 122 HB2 -0.01 0.13 0.15 -0.04 2.97 3.20 2qyoA1 CYS 122 HB3 0.07 -0.07 -0.05 -0.04 2.97 2.88 2qyoA1 VAL 123 H 0.06 0.61 -0.04 -0.55 8.24 8.32 2qyoA1 VAL 123 HA 0.11 -0.02 0.41 -0.75 4.13 3.87 2qyoA1 VAL 123 HB 0.04 0.11 0.16 -0.04 2.12 2.39 2qyoA1 VAL 123 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.81 2qyoA1 VAL 123 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2qyoA1 LEU 124 H 0.06 0.58 -0.26 -0.55 8.37 8.21 2qyoA1 LEU 124 HA 0.06 0.11 0.62 -0.75 4.35 4.37 2qyoA1 LEU 124 HB2 0.05 0.07 0.04 -0.04 1.64 1.77 2qyoA1 LEU 124 HB3 0.06 -0.08 0.11 -0.04 1.64 1.69 2qyoA1 LEU 124 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 2qyoA1 LEU 124 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2qyoA1 LEU 124 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 2qyoA1 ASP 125 H 0.13 0.37 -0.62 -0.55 8.40 7.73 2qyoA1 ASP 125 HA 0.12 0.10 0.49 -0.75 4.63 4.58 2qyoA1 ASP 125 HB2 0.29 0.13 0.17 -0.04 2.71 3.26 2qyoA1 ASP 125 HB3 0.09 -0.01 0.16 -0.04 2.70 2.89 2qyoA1 PRO 126 HA 0.07 0.08 0.36 -0.51 4.44 4.44 2qyoA1 PRO 126 HB2 0.07 -0.04 0.10 -0.04 2.28 2.37 2qyoA1 PRO 126 HB3 0.06 0.05 0.08 -0.04 2.02 2.16 2qyoA1 PRO 126 HG2 0.07 0.03 0.11 -0.04 2.03 2.19 2qyoA1 PRO 126 HG3 0.07 0.10 0.13 -0.04 2.03 2.29 2qyoA1 PRO 126 HD2 0.10 0.02 0.22 -0.04 3.68 3.97 2qyoA1 PRO 126 HD3 0.09 0.24 0.32 -0.04 3.65 4.26 2qyoA1 THR 127 H 0.08 0.11 -0.15 -0.55 8.28 7.77 2qyoA1 THR 127 HA 0.04 0.10 0.35 -0.75 4.39 4.12 2qyoA1 THR 127 HB 0.10 -0.05 0.03 -0.04 4.32 4.35 2qyoA1 THR 127 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 2qyoA1 LEU 128 H -0.10 0.08 -0.23 -0.55 8.37 7.58 2qyoA1 LEU 128 HA -0.13 0.04 0.47 -0.75 4.35 3.99 2qyoA1 LEU 128 HB2 -0.09 0.15 0.14 -0.04 1.64 1.81 2qyoA1 LEU 128 HB3 -0.14 -0.01 0.01 -0.04 1.64 1.46 2qyoA1 LEU 128 HG -0.78 -0.08 0.00 -0.04 1.64 0.74 2qyoA1 LEU 128 HD13 -0.55 0.04 0.01 -0.04 0.93 0.39 2qyoA1 LEU 128 HD23 -1.31 -0.01 -0.06 -0.04 0.89 -0.53 2qyoA1 SER 129 H 0.07 0.71 -0.01 -0.55 8.46 8.68 2qyoA1 SER 129 HA 0.22 0.01 0.40 -0.75 4.49 4.37 2qyoA1 SER 129 HB2 0.03 -0.09 0.01 -0.04 3.95 3.86 2qyoA1 SER 129 HB3 0.06 0.18 0.12 -0.04 3.93 4.25 2qyoA1 THR 130 H 0.09 0.54 -0.30 -0.55 8.28 8.07 2qyoA1 THR 130 HA 0.18 0.02 0.39 -0.75 4.39 4.22 2qyoA1 THR 130 HB 0.14 -0.08 0.08 -0.04 4.32 4.43 2qyoA1 THR 130 HG23 0.09 0.05 0.06 -0.04 1.22 1.38 2qyoA1 SER 131 H 0.11 0.46 -0.51 -0.55 8.46 7.98 2qyoA1 SER 131 HA -0.03 0.05 0.39 -0.75 4.49 4.15 2qyoA1 SER 131 HB2 -0.12 0.16 0.08 -0.04 3.95 4.03 2qyoA1 SER 131 HB3 -0.30 -0.09 -0.02 -0.04 3.93 3.48 2qyoA1 PHE 132 H 0.25 0.47 -0.36 -0.55 8.34 8.15 2qyoA1 PHE 132 HA -0.17 0.02 0.37 -0.75 4.62 4.08 2qyoA1 PHE 132 HB2 -0.14 0.23 0.11 -0.04 3.15 3.31 2qyoA1 PHE 132 HB3 -0.14 -0.06 0.11 -0.04 3.06 2.93 2qyoA1 PHE 132 HD2 -0.11 0.09 0.07 -0.04 7.28 7.29 2qyoA1 PHE 132 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 2qyoA1 PHE 132 HZ -0.12 -0.01 0.02 -0.04 7.32 7.16 2qyoA1 HIS 133 H 0.11 0.58 -0.56 -0.55 8.41 8.00 2qyoA1 HIS 133 HA 0.01 0.04 0.53 -0.75 4.63 4.46 2qyoA1 HIS 133 HB2 -0.01 0.30 0.14 -0.04 3.26 3.66 2qyoA1 HIS 133 HB3 -0.02 -0.07 0.05 -0.04 3.20 3.13 2qyoA1 HIS 133 HD2 -0.02 0.04 0.12 -0.04 6.97 7.06 2qyoA1 HIS 133 HE1 -0.16 -0.02 0.02 -0.04 7.75 7.55 2qyoA1 ASN 134 H 0.01 0.59 -0.29 -0.55 8.53 8.29 2qyoA1 ASN 134 HA 0.06 0.15 1.00 -0.75 4.76 5.21 2qyoA1 ASN 134 HB2 -0.02 0.18 0.16 -0.04 2.88 3.17 2qyoA1 ASN 134 HB3 0.03 -0.12 0.21 -0.04 2.79 2.87 2qyoA1 ASN 134 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2qyoA1 ASN 134 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2qyoA1 LEU 135 H 0.05 0.36 -0.29 -0.55 8.37 7.94 2qyoA1 LEU 135 HA 0.19 0.08 0.42 -0.75 4.35 4.29 2qyoA1 LEU 135 HB2 0.11 0.01 0.08 -0.04 1.64 1.80 2qyoA1 LEU 135 HB3 0.24 -0.01 0.02 -0.04 1.64 1.85 2qyoA1 LEU 135 HG 0.03 0.25 0.13 -0.04 1.64 2.01 2qyoA1 LEU 135 HD13 0.16 -0.01 0.04 -0.04 0.93 1.07 2qyoA1 LEU 135 HD23 -0.18 -0.01 0.02 -0.04 0.89 0.68 2qyoA1 LYS 136 H 0.10 0.14 -0.22 -0.55 8.42 7.89 2qyoA1 LYS 136 HA 0.09 0.08 0.36 -0.75 4.32 4.10 2qyoA1 LYS 136 HB2 0.09 0.02 0.08 -0.04 1.87 2.02 2qyoA1 LYS 136 HB3 0.09 -0.02 0.09 -0.04 1.79 1.90 2qyoA1 LYS 136 HG2 0.19 0.03 -0.27 -0.04 1.46 1.38 2qyoA1 LYS 136 HG3 0.21 -0.00 -0.01 -0.04 1.46 1.62 2qyoA1 LYS 136 HD2 0.07 -0.00 -0.00 -0.04 1.69 1.72 2qyoA1 LYS 136 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 2qyoA1 LYS 136 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2qyoA1 LYS 136 HE3 0.12 -0.00 -0.03 -0.04 2.99 3.03 2qyoA1 LYS 137 H 0.11 0.10 -0.13 -0.55 8.42 7.94 2qyoA1 LYS 137 HA 0.13 0.04 0.34 -0.75 4.32 4.08 2qyoA1 LYS 137 HB2 0.06 -0.04 0.10 -0.04 1.87 1.94 2qyoA1 LYS 137 HB3 0.08 0.11 0.06 -0.04 1.79 2.01 2qyoA1 LYS 137 HG2 0.07 0.03 -0.18 -0.04 1.46 1.34 2qyoA1 LYS 137 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 2qyoA1 LYS 137 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2qyoA1 LYS 137 HD3 0.03 0.06 -0.05 -0.04 1.68 1.68 2qyoA1 LYS 137 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2qyoA1 LYS 137 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2qyoA1 TRP 138 H 0.25 0.33 -0.40 -0.55 7.97 7.61 2qyoA1 TRP 138 HA -0.06 0.03 0.37 -0.75 4.62 4.20 2qyoA1 TRP 138 HB2 -0.15 -0.02 0.08 -0.04 3.23 3.10 2qyoA1 TRP 138 HB3 -0.12 0.08 0.18 -0.04 3.23 3.32 2qyoA1 TRP 138 HD1 -0.13 0.03 -0.29 -0.04 7.22 6.79 2qyoA1 TRP 138 HE1 -0.13 0.11 0.07 -0.04 10.20 10.21 2qyoA1 TRP 138 HE3 -0.12 0.07 0.09 -0.04 7.59 7.59 2qyoA1 TRP 138 HZ2 -0.11 0.18 -0.08 -0.04 7.44 7.38 2qyoA1 TRP 138 HZ3 -0.07 -0.04 -0.01 -0.04 7.13 6.96 2qyoA1 TRP 138 HH2 -0.07 -0.01 -0.12 -0.04 7.19 6.94 2qyoA1 VAL 139 H -0.08 0.50 -0.03 -0.55 8.24 8.08 2qyoA1 VAL 139 HA -0.98 0.07 0.45 -0.75 4.13 2.91 2qyoA1 VAL 139 HB -0.51 -0.07 0.11 -0.04 2.12 1.61 2qyoA1 VAL 139 HG13 -0.37 0.05 0.05 -0.04 0.97 0.66 2qyoA1 VAL 139 HG23 -0.41 0.03 -0.00 -0.04 0.95 0.53 2qyoA1 TYR 140 H -0.04 0.34 -0.51 -0.55 8.29 7.53 2qyoA1 TYR 140 HA -0.12 0.09 0.72 -0.75 4.56 4.49 2qyoA1 TYR 140 HB2 -0.05 0.12 0.10 -0.04 3.06 3.19 2qyoA1 TYR 140 HB3 -0.05 -0.08 0.17 -0.04 2.98 2.98 2qyoA1 TYR 140 HD2 -0.05 0.08 -0.01 -0.04 7.15 7.13 2qyoA1 TYR 140 HE2 -0.04 -0.05 -0.03 -0.04 6.85 6.70 2qyoA1 GLU 141 H -0.18 0.50 -0.41 -0.55 8.60 7.96 2qyoA1 GLU 141 HA -0.01 0.11 1.07 -0.75 4.29 4.70 2qyoA1 GLU 141 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 2qyoA1 GLU 141 HB3 0.00 -0.07 -0.01 -0.04 1.99 1.87 2qyoA1 GLU 141 HG2 0.04 0.12 -0.27 -0.04 2.34 2.20 2qyoA1 GLU 141 HG3 0.05 -0.05 -0.07 -0.04 2.34 2.22 2qyoA1 GLU 142 H -0.03 0.12 0.14 -0.55 8.60 8.28 2qyoA1 GLU 142 HA -0.09 0.09 0.42 -0.75 4.29 3.95 2qyoA1 GLU 142 HB2 -0.03 0.03 0.14 -0.04 2.09 2.18 2qyoA1 GLU 142 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 2qyoA1 GLU 142 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2qyoA1 GLU 142 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 2qyoA1 ASP 143 H -0.08 0.16 0.17 -0.55 8.40 8.11 2qyoA1 ASP 143 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 2qyoA1 ASP 143 HB2 -0.01 0.31 0.13 -0.04 2.71 3.11 2qyoA1 ASP 143 HB3 -0.00 -0.08 -0.04 -0.04 2.70 2.54 2qyoA1 LEU 144 H 0.00 0.36 -0.64 -0.55 8.37 7.55 2qyoA1 LEU 144 HA 0.05 -0.06 0.45 -0.75 4.35 4.04 2qyoA1 LEU 144 HB2 0.06 0.05 -0.04 -0.04 1.64 1.67 2qyoA1 LEU 144 HB3 0.10 0.02 -0.11 -0.04 1.64 1.61 2qyoA1 LEU 144 HG 0.04 -0.09 -0.05 -0.04 1.64 1.50 2qyoA1 LEU 144 HD13 0.01 0.06 -0.04 -0.04 0.93 0.92 2qyoA1 LEU 144 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2qyoA1 THR 145 H 0.07 -0.01 0.19 -0.55 8.28 7.99 2qyoA1 THR 145 HA 0.19 0.23 0.53 -0.75 4.39 4.60 2qyoA1 THR 145 HB -0.06 0.26 0.39 -0.04 4.32 4.88 2qyoA1 THR 145 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 2qyoA1 LEU 146 H -0.72 0.68 0.38 -0.55 8.37 8.17 2qyoA1 LEU 146 HA -0.87 0.12 0.41 -0.75 4.35 3.25 2qyoA1 LEU 146 HB2 -1.99 0.05 0.20 -0.04 1.64 -0.15 2qyoA1 LEU 146 HB3 -1.55 -0.02 0.18 -0.04 1.64 0.21 2qyoA1 LEU 146 HG -0.99 -0.04 -0.26 -0.04 1.64 0.30 2qyoA1 LEU 146 HD13 -0.71 0.04 -0.07 -0.04 0.93 0.14 2qyoA1 LEU 146 HD23 -1.81 -0.01 -0.14 -0.04 0.89 -1.11 2qyoA1 PHE 147 H -0.71 0.14 -0.08 -0.55 8.34 7.14 2qyoA1 PHE 147 HA -0.20 0.11 0.52 -0.75 4.62 4.29 2qyoA1 PHE 147 HB2 -0.13 -0.07 0.11 -0.04 3.15 3.02 2qyoA1 PHE 147 HB3 -0.18 0.06 0.03 -0.04 3.06 2.93 2qyoA1 PHE 147 HD2 -0.20 -0.00 0.04 -0.04 7.28 7.08 2qyoA1 PHE 147 HE2 -0.13 0.11 -0.01 -0.04 7.38 7.31 2qyoA1 PHE 147 HZ -0.01 0.05 -0.03 -0.04 7.32 7.28 2qyoA1 ALA 148 H 0.02 0.05 -0.23 -0.55 8.40 7.69 2qyoA1 ALA 148 HA 0.05 0.02 0.26 -0.75 4.34 3.92 2qyoA1 ALA 148 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 2qyoA1 VAL 149 H -0.01 0.42 -0.37 -0.55 8.24 7.73 2qyoA1 VAL 149 HA 0.04 0.05 0.38 -0.75 4.13 3.84 2qyoA1 VAL 149 HB 0.02 0.10 0.12 -0.04 2.12 2.32 2qyoA1 VAL 149 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 2qyoA1 VAL 149 HG23 0.20 0.04 -0.10 -0.04 0.95 1.05 2qyoA1 ASN 150 H -0.08 0.51 0.04 -0.55 8.53 8.46 2qyoA1 ASN 150 HA -0.01 0.11 0.60 -0.75 4.76 4.71 2qyoA1 ASN 150 HB2 -0.13 0.05 0.16 -0.04 2.88 2.93 2qyoA1 ASN 150 HB3 -0.08 -0.06 0.13 -0.04 2.79 2.74 2qyoA1 ASN 150 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2qyoA1 ASN 150 HD22 -0.01 0.02 -0.23 -0.04 7.74 7.48 2qyoA1 LEU 151 H 0.02 0.77 0.10 -0.55 8.37 8.71 2qyoA1 LEU 151 HA 0.02 0.22 0.94 -0.75 4.35 4.78 2qyoA1 LEU 151 HB2 0.03 0.02 -0.00 -0.04 1.64 1.64 2qyoA1 LEU 151 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 2qyoA1 LEU 151 HG 0.04 -0.05 -0.00 -0.04 1.64 1.59 2qyoA1 LEU 151 HD13 -0.26 -0.03 -0.12 -0.04 0.93 0.49 2qyoA1 LEU 151 HD23 -0.00 0.08 -0.23 -0.04 0.89 0.69 2qyoA1 GLY 152 H 0.03 0.31 -0.17 -0.55 8.43 8.06 2qyoA1 GLY 152 HA2 0.03 0.17 0.35 -0.51 4.01 4.04 2qyoA1 GLY 152 HA3 0.03 0.04 0.41 -0.51 4.01 3.97 2qyoA1 CYS 153 H 0.05 0.26 -0.27 -0.55 8.50 7.98 2qyoA1 CYS 153 HA 0.05 0.10 0.54 -0.75 4.58 4.51 2qyoA1 CYS 153 HB2 0.07 -0.14 0.05 -0.04 2.97 2.91 2qyoA1 CYS 153 HB3 0.05 0.20 -0.28 -0.04 2.97 2.90 2qyoA1 ASP 154 H 0.07 0.13 0.13 -0.55 8.40 8.19 2qyoA1 ASP 154 HA 0.08 0.18 0.75 -0.75 4.63 4.89 2qyoA1 ASP 154 HB2 0.10 -0.01 0.15 -0.04 2.71 2.91 2qyoA1 ASP 154 HB3 0.07 0.12 0.07 -0.04 2.70 2.92 2qyoA1 LEU 155 H 0.03 0.22 0.15 -0.55 8.37 8.22 2qyoA1 LEU 155 HA -0.14 0.10 0.32 -0.75 4.35 3.88 2qyoA1 LEU 155 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 2qyoA1 LEU 155 HB3 -0.12 0.06 0.01 -0.04 1.64 1.56 2qyoA1 LEU 155 HG -0.26 -0.05 0.11 -0.04 1.64 1.40 2qyoA1 LEU 155 HD13 -0.07 0.03 0.01 -0.04 0.93 0.86 2qyoA1 LEU 155 HD23 -0.94 0.02 0.00 -0.04 0.89 -0.07 2qyoA1 TRP 156 H 0.25 0.05 -0.36 -0.55 7.97 7.37 2qyoA1 TRP 156 HA -0.06 0.11 0.39 -0.75 4.62 4.31 2qyoA1 TRP 156 HB2 -0.02 -0.00 0.07 -0.04 3.23 3.24 2qyoA1 TRP 156 HB3 -0.01 -0.01 0.02 -0.04 3.23 3.19 2qyoA1 TRP 156 HD1 -0.02 0.01 -0.24 -0.04 7.22 6.93 2qyoA1 TRP 156 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 2qyoA1 TRP 156 HE3 -0.00 -0.03 -0.00 -0.04 7.59 7.51 2qyoA1 TRP 156 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2qyoA1 TRP 156 HZ3 0.03 0.01 -0.00 -0.04 7.13 7.13 2qyoA1 TRP 156 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 2qyoA1 GLU 157 H 0.21 0.14 -0.12 -0.55 8.60 8.28 2qyoA1 GLU 157 HA 0.15 0.09 0.43 -0.75 4.29 4.20 2qyoA1 GLU 157 HB2 0.10 0.04 0.09 -0.04 2.09 2.28 2qyoA1 GLU 157 HB3 0.07 0.08 0.00 -0.04 1.99 2.11 2qyoA1 GLU 157 HG2 0.10 0.06 0.03 -0.04 2.34 2.49 2qyoA1 GLU 157 HG3 0.14 -0.12 0.07 -0.04 2.34 2.38 2qyoA1 PHE 158 H 0.14 0.38 -0.27 -0.55 8.34 8.05 2qyoA1 PHE 158 HA -0.10 0.08 0.28 -0.75 4.62 4.13 2qyoA1 PHE 158 HB2 -0.17 0.00 -0.11 -0.04 3.15 2.83 2qyoA1 PHE 158 HB3 -0.27 0.08 0.06 -0.04 3.06 2.89 2qyoA1 PHE 158 HD2 -0.44 0.04 -0.13 -0.04 7.28 6.71 2qyoA1 PHE 158 HE2 -0.59 0.01 -0.05 -0.04 7.38 6.70 2qyoA1 PHE 158 HZ -0.20 -0.08 -0.03 -0.04 7.32 6.98 2qyoA1 LEU 159 H -0.04 0.58 -0.21 -0.55 8.37 8.16 2qyoA1 LEU 159 HA -0.09 -0.02 0.33 -0.75 4.35 3.82 2qyoA1 LEU 159 HB2 -0.25 0.07 0.13 -0.04 1.64 1.55 2qyoA1 LEU 159 HB3 -0.36 0.14 0.13 -0.04 1.64 1.51 2qyoA1 LEU 159 HG -0.23 -0.01 -0.08 -0.04 1.64 1.27 2qyoA1 LEU 159 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 2qyoA1 LEU 159 HD23 -0.70 -0.01 -0.03 -0.04 0.89 0.11 2qyoA1 ASN 160 H -0.10 0.37 -0.27 -0.55 8.53 7.99 2qyoA1 ASN 160 HA -0.09 0.01 0.36 -0.75 4.76 4.28 2qyoA1 ASN 160 HB2 0.03 -0.03 0.10 -0.04 2.88 2.94 2qyoA1 ASN 160 HB3 0.02 0.11 0.13 -0.04 2.79 3.01 2qyoA1 ASN 160 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2qyoA1 ASN 160 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2qyoA1 LYS 161 H -0.16 0.40 -0.38 -0.55 8.42 7.73 2qyoA1 LYS 161 HA -0.09 0.16 0.91 -0.75 4.32 4.55 2qyoA1 LYS 161 HB2 -0.09 -0.06 0.19 -0.04 1.87 1.88 2qyoA1 LYS 161 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.66 2qyoA1 LYS 161 HG2 -0.14 0.22 0.08 -0.04 1.46 1.58 2qyoA1 LYS 161 HG3 -0.25 -0.03 -0.08 -0.04 1.46 1.06 2qyoA1 LYS 161 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2qyoA1 LYS 161 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 2qyoA1 LYS 161 HE2 0.07 -0.07 -0.21 -0.04 2.99 2.74 2qyoA1 LYS 161 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 2qyoA1 ASN 162 H -0.20 0.42 -0.44 -0.55 8.53 7.77 2qyoA1 ASN 162 HA -0.18 0.13 0.77 -0.75 4.76 4.73 2qyoA1 ASN 162 HB2 -0.63 0.09 0.12 -0.04 2.88 2.42 2qyoA1 ASN 162 HB3 -0.32 -0.23 0.13 -0.04 2.79 2.34 2qyoA1 ASN 162 HD21 -1.06 -0.05 -0.09 -0.04 7.03 5.79 2qyoA1 ASN 162 HD22 -1.84 0.34 -0.04 -0.04 7.74 6.16 2qyoA1 PRO 163 HA -0.04 0.09 0.43 -0.51 4.44 4.41 2qyoA1 PRO 163 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 2qyoA1 PRO 163 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2qyoA1 PRO 163 HG2 -0.04 0.07 0.04 -0.04 2.03 2.06 2qyoA1 PRO 163 HG3 -0.05 0.11 0.04 -0.04 2.03 2.09 2qyoA1 PRO 163 HD2 -0.07 0.09 0.12 -0.04 3.68 3.78 2qyoA1 PRO 163 HD3 -0.09 0.22 -0.26 -0.04 3.65 3.49 2qyoA1 GLU 164 H -0.02 0.17 -0.15 -0.55 8.60 8.05 2qyoA1 GLU 164 HA -0.00 0.09 0.39 -0.75 4.29 4.02 2qyoA1 GLU 164 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2qyoA1 GLU 164 HB3 0.02 0.05 0.01 -0.04 1.99 2.04 2qyoA1 GLU 164 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 2qyoA1 GLU 164 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.32 2qyoA1 TYR 165 H 0.09 0.15 -0.18 -0.55 8.29 7.79 2qyoA1 TYR 165 HA 0.03 0.04 0.42 -0.75 4.56 4.29 2qyoA1 TYR 165 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 2qyoA1 TYR 165 HB3 -0.12 0.24 0.14 -0.04 2.98 3.19 2qyoA1 TYR 165 HD2 0.04 0.04 -0.07 -0.04 7.15 7.11 2qyoA1 TYR 165 HE2 -0.03 0.14 0.03 -0.04 6.85 6.95 2qyoA1 ASN 166 H 0.04 0.62 -0.02 -0.55 8.53 8.62 2qyoA1 ASN 166 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 2qyoA1 ASN 166 HB2 -0.05 0.22 0.08 -0.04 2.88 3.09 2qyoA1 ASN 166 HB3 -0.03 0.08 0.12 -0.04 2.79 2.92 2qyoA1 ASN 166 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.85 2qyoA1 ASN 166 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.60 2qyoA1 THR 167 H -0.03 0.61 -0.24 -0.55 8.28 8.07 2qyoA1 THR 167 HA -0.03 0.01 0.42 -0.75 4.39 4.04 2qyoA1 THR 167 HB -0.03 0.18 0.19 -0.04 4.32 4.62 2qyoA1 THR 167 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 2qyoA1 LEU 168 H -0.08 0.46 -0.09 -0.55 8.37 8.11 2qyoA1 LEU 168 HA -0.08 -0.01 0.47 -0.75 4.35 3.98 2qyoA1 LEU 168 HB2 -0.21 0.12 0.20 -0.04 1.64 1.71 2qyoA1 LEU 168 HB3 -0.13 -0.00 0.02 -0.04 1.64 1.48 2qyoA1 LEU 168 HG -0.04 0.07 0.06 -0.04 1.64 1.69 2qyoA1 LEU 168 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2qyoA1 LEU 168 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 2qyoA1 TYR 169 H -0.19 0.89 -0.00 -0.55 8.29 8.44 2qyoA1 TYR 169 HA -0.26 -0.03 0.33 -0.75 4.56 3.85 2qyoA1 TYR 169 HB2 -0.47 0.03 0.05 -0.04 3.06 2.63 2qyoA1 TYR 169 HB3 -0.19 0.16 0.14 -0.04 2.98 3.05 2qyoA1 TYR 169 HD2 -0.13 0.03 -0.09 -0.04 7.15 6.92 2qyoA1 TYR 169 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.70 2qyoA1 ASN 170 H -0.00 0.62 -0.20 -0.55 8.53 8.40 2qyoA1 ASN 170 HA -0.11 -0.01 0.48 -0.75 4.76 4.37 2qyoA1 ASN 170 HB2 -0.03 0.15 0.15 -0.04 2.88 3.12 2qyoA1 ASN 170 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.69 2qyoA1 ASN 170 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 2qyoA1 ASN 170 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2qyoA1 ASP 171 H -0.08 0.48 -0.16 -0.55 8.40 8.09 2qyoA1 ASP 171 HA -0.06 0.03 0.51 -0.75 4.63 4.36 2qyoA1 ASP 171 HB2 -0.08 0.10 0.23 -0.04 2.71 2.93 2qyoA1 ASP 171 HB3 -0.06 -0.06 0.04 -0.04 2.70 2.58 2qyoA1 ALA 172 H -0.15 0.73 -0.12 -0.55 8.40 8.32 2qyoA1 ALA 172 HA -0.10 0.00 0.38 -0.75 4.34 3.87 2qyoA1 ALA 172 HB3 -0.18 0.02 -0.03 -0.04 1.41 1.18 2qyoA1 LEU 173 H -0.25 0.46 -0.25 -0.55 8.37 7.79 2qyoA1 LEU 173 HA -0.16 -0.02 0.42 -0.75 4.35 3.84 2qyoA1 LEU 173 HB2 -0.17 0.16 0.18 -0.04 1.64 1.77 2qyoA1 LEU 173 HB3 -0.11 -0.07 -0.01 -0.04 1.64 1.42 2qyoA1 LEU 173 HG -0.74 0.19 0.04 -0.04 1.64 1.09 2qyoA1 LEU 173 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.78 2qyoA1 LEU 173 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.62 2qyoA1 ALA 174 H -0.09 0.49 -0.16 -0.55 8.40 8.10 2qyoA1 ALA 174 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 2qyoA1 ALA 174 HB3 -0.04 0.04 0.15 -0.04 1.41 1.51 2qyoA1 SER 175 H -0.06 0.59 -0.06 -0.55 8.46 8.38 2qyoA1 SER 175 HA -0.04 0.27 0.49 -0.75 4.49 4.46 2qyoA1 SER 175 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 2qyoA1 SER 175 HB3 -0.04 -0.02 -0.28 -0.04 3.93 3.55 2qyoA1 ASP 176 H -0.05 0.59 -0.18 -0.55 8.40 8.21 2qyoA1 ASP 176 HA -0.01 -0.02 0.44 -0.75 4.63 4.29 2qyoA1 ASP 176 HB2 -0.04 0.07 0.12 -0.04 2.71 2.83 2qyoA1 ASP 176 HB3 -0.03 0.11 0.10 -0.04 2.70 2.83 2qyoA1 SER 177 H -0.03 0.51 -0.36 -0.55 8.46 8.04 2qyoA1 SER 177 HA 0.01 -0.06 0.41 -0.75 4.49 4.10 2qyoA1 SER 177 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 2qyoA1 SER 177 HB3 -0.02 0.34 0.24 -0.04 3.93 4.45 2qyoA1 LYS 178 H -0.02 0.52 -0.13 -0.55 8.42 8.24 2qyoA1 LYS 178 HA -0.02 0.01 0.42 -0.75 4.32 3.98 2qyoA1 LYS 178 HB2 -0.03 0.33 0.12 -0.04 1.87 2.25 2qyoA1 LYS 178 HB3 -0.03 -0.13 -0.11 -0.04 1.79 1.47 2qyoA1 LYS 178 HG2 -0.03 -0.12 0.01 -0.04 1.46 1.28 2qyoA1 LYS 178 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 2qyoA1 LYS 178 HD2 -0.02 -0.11 0.00 -0.04 1.69 1.52 2qyoA1 LYS 178 HD3 -0.03 0.40 0.17 -0.04 1.68 2.18 2qyoA1 LYS 178 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.83 2qyoA1 LYS 178 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2qyoA1 MET 179 H -0.01 0.40 -0.30 -0.55 8.47 8.00 2qyoA1 MET 179 HA -0.04 0.02 0.46 -0.75 4.52 4.21 2qyoA1 MET 179 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 2qyoA1 MET 179 HB3 0.01 0.12 0.16 -0.04 2.03 2.27 2qyoA1 MET 179 HG2 -0.00 -0.05 0.00 -0.04 2.63 2.54 2qyoA1 MET 179 HG3 -0.03 -0.05 -0.11 -0.04 2.56 2.34 2qyoA1 MET 179 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 2qyoA1 ILE 180 H 0.03 0.58 -0.11 -0.55 8.25 8.20 2qyoA1 ILE 180 HA 0.12 -0.02 0.39 -0.75 4.18 3.92 2qyoA1 ILE 180 HB 0.07 0.15 0.10 -0.04 1.89 2.18 2qyoA1 ILE 180 HG12 0.08 0.39 0.10 -0.04 1.49 2.01 2qyoA1 ILE 180 HG13 0.10 -0.07 -0.03 -0.04 1.21 1.17 2qyoA1 ILE 180 HG23 0.25 -0.03 -0.11 -0.04 0.93 1.01 2qyoA1 ILE 180 HD13 0.24 -0.04 -0.07 -0.04 0.88 0.97 2qyoA1 ASN 181 H 0.00 0.50 -0.22 -0.55 8.53 8.26 2qyoA1 ASN 181 HA -0.01 0.01 0.36 -0.75 4.76 4.36 2qyoA1 ASN 181 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2qyoA1 ASN 181 HB3 -0.03 0.12 0.14 -0.04 2.79 2.99 2qyoA1 ASN 181 HD21 -0.05 -0.00 -0.08 -0.04 7.03 6.85 2qyoA1 ASN 181 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 2qyoA1 LEU 182 H -0.05 0.53 -0.20 -0.55 8.37 8.11 2qyoA1 LEU 182 HA -0.07 0.01 0.38 -0.75 4.35 3.92 2qyoA1 LEU 182 HB2 -0.06 0.01 0.13 -0.04 1.64 1.68 2qyoA1 LEU 182 HB3 -0.08 0.14 0.19 -0.04 1.64 1.84 2qyoA1 LEU 182 HG -0.09 0.02 -0.22 -0.04 1.64 1.31 2qyoA1 LEU 182 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 2qyoA1 LEU 182 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.76 2qyoA1 ALA 183 H -0.18 0.44 -0.27 -0.55 8.40 7.84 2qyoA1 ALA 183 HA -0.35 0.04 0.42 -0.75 4.34 3.70 2qyoA1 ALA 183 HB3 -1.18 -0.00 0.05 -0.04 1.41 0.23 2qyoA1 MET 184 H -0.04 0.68 -0.11 -0.55 8.47 8.45 2qyoA1 MET 184 HA 0.33 -0.05 0.33 -0.75 4.52 4.38 2qyoA1 MET 184 HB2 0.01 0.16 0.09 -0.04 2.15 2.37 2qyoA1 MET 184 HB3 0.02 -0.02 -0.09 -0.04 2.03 1.90 2qyoA1 MET 184 HG2 0.37 0.06 -0.04 -0.04 2.63 2.98 2qyoA1 MET 184 HG3 0.07 -0.06 -0.14 -0.04 2.56 2.39 2qyoA1 MET 184 HE3 0.07 -0.02 -0.11 -0.04 2.10 1.99 2qyoA1 LYS 185 H -0.05 0.41 -0.43 -0.55 8.42 7.79 2qyoA1 LYS 185 HA -0.08 0.05 0.36 -0.75 4.32 3.90 2qyoA1 LYS 185 HB2 -0.04 0.12 0.09 -0.04 1.87 1.99 2qyoA1 LYS 185 HB3 -0.05 -0.07 0.08 -0.04 1.79 1.71 2qyoA1 LYS 185 HG2 -0.07 0.32 0.15 -0.04 1.46 1.81 2qyoA1 LYS 185 HG3 -0.06 -0.10 0.04 -0.04 1.46 1.29 2qyoA1 LYS 185 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.53 2qyoA1 LYS 185 HD3 -0.15 -0.04 -0.06 -0.04 1.68 1.39 2qyoA1 LYS 185 HE2 -0.09 0.10 -0.08 -0.04 2.99 2.88 2qyoA1 LYS 185 HE3 -0.08 -0.07 -0.06 -0.04 2.99 2.74 2qyoA1 ASP 186 H 0.02 0.44 -0.26 -0.55 8.40 8.04 2qyoA1 ASP 186 HA 0.06 0.13 0.83 -0.75 4.63 4.90 2qyoA1 ASP 186 HB2 -0.00 0.15 0.11 -0.04 2.71 2.93 2qyoA1 ASP 186 HB3 0.03 -0.07 0.20 -0.04 2.70 2.83 2qyoA1 CYS 187 H 0.26 0.58 -0.37 -0.55 8.50 8.43 2qyoA1 CYS 187 HA 0.18 0.17 0.84 -0.75 4.58 5.02 2qyoA1 CYS 187 HB2 0.62 0.20 0.08 -0.04 2.97 3.83 2qyoA1 CYS 187 HB3 0.43 -0.13 0.14 -0.04 2.97 3.36 2qyoA1 ASN 188 H 0.26 0.28 -0.31 -0.55 8.53 8.22 2qyoA1 ASN 188 HA 0.40 0.05 0.35 -0.75 4.76 4.81 2qyoA1 ASN 188 HB2 0.20 0.01 0.02 -0.04 2.88 3.07 2qyoA1 ASN 188 HB3 0.30 0.15 0.11 -0.04 2.79 3.30 2qyoA1 ASN 188 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 2qyoA1 ASN 188 HD22 0.08 0.01 -0.09 -0.04 7.74 7.70 2qyoA1 LEU 189 H 0.08 0.17 -0.30 -0.55 8.37 7.77 2qyoA1 LEU 189 HA 0.01 0.08 0.36 -0.75 4.35 4.04 2qyoA1 LEU 189 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2qyoA1 LEU 189 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 2qyoA1 LEU 189 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2qyoA1 LEU 189 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 2qyoA1 LEU 189 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2qyoA1 VAL 190 H -0.04 0.37 -0.37 -0.55 8.24 7.66 2qyoA1 VAL 190 HA -0.21 0.10 0.54 -0.75 4.13 3.81 2qyoA1 VAL 190 HB -0.43 0.15 0.09 -0.04 2.12 1.90 2qyoA1 VAL 190 HG13 -0.76 -0.02 -0.18 -0.04 0.97 -0.03 2qyoA1 VAL 190 HG23 -0.11 -0.03 -0.06 -0.04 0.95 0.71 2qyoA1 PHE 191 H -0.17 0.29 -0.02 -0.55 8.34 7.90 2qyoA1 PHE 191 HA -0.28 0.19 0.88 -0.75 4.62 4.66 2qyoA1 PHE 191 HB2 -1.81 0.03 -0.03 -0.04 3.15 1.29 2qyoA1 PHE 191 HB3 -1.01 0.03 -0.09 -0.04 3.06 1.94 2qyoA1 PHE 191 HD2 -0.17 0.07 -0.12 -0.04 7.28 7.01 2qyoA1 PHE 191 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 2qyoA1 PHE 191 HZ -0.05 -0.08 -0.14 -0.04 7.32 7.02 2qyoA1 GLU 192 H -0.14 0.60 0.14 -0.55 8.60 8.66 2qyoA1 GLU 192 HA -0.03 0.04 0.25 -0.75 4.29 3.79 2qyoA1 GLU 192 HB2 0.08 -0.05 0.10 -0.04 2.09 2.17 2qyoA1 GLU 192 HB3 0.09 -0.01 0.20 -0.04 1.99 2.22 2qyoA1 GLU 192 HG2 -0.01 0.09 -0.03 -0.04 2.34 2.35 2qyoA1 GLU 192 HG3 0.01 -0.02 -0.30 -0.04 2.34 1.99 2qyoA1 GLY 193 H -0.06 0.10 -0.58 -0.55 8.43 7.34 2qyoA1 GLY 193 HA2 -0.01 0.13 0.70 -0.51 4.01 4.33 2qyoA1 GLY 193 HA3 -0.02 -0.04 0.23 -0.51 4.01 3.66 2qyoA1 LEU 194 H -0.05 0.68 -0.03 -0.55 8.37 8.42 2qyoA1 LEU 194 HA -0.02 0.05 0.68 -0.75 4.35 4.30 2qyoA1 LEU 194 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 2qyoA1 LEU 194 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 2qyoA1 LEU 194 HG -0.10 0.02 0.02 -0.04 1.64 1.55 2qyoA1 LEU 194 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2qyoA1 LEU 194 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2qyoA1 GLU 195 H -0.01 0.04 0.25 -0.55 8.60 8.34 2qyoA1 GLU 195 HA 0.01 0.28 0.83 -0.75 4.29 4.66 2qyoA1 GLU 195 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.10 2qyoA1 GLU 195 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 2qyoA1 GLU 195 HG2 0.00 0.08 -0.09 -0.04 2.34 2.30 2qyoA1 GLU 195 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 2qyoA1 SER 196 H -0.00 0.06 0.24 -0.55 8.46 8.21 2qyoA1 SER 196 HA 0.01 0.34 0.87 -0.75 4.49 4.95 2qyoA1 SER 196 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 2qyoA1 SER 196 HB3 -0.00 0.08 -0.12 -0.04 3.93 3.85 2qyoA1 ILE 197 H 0.00 0.69 0.39 -0.55 8.25 8.78 2qyoA1 ILE 197 HA 0.00 0.20 0.83 -0.75 4.18 4.46 2qyoA1 ILE 197 HB 0.06 0.04 -0.25 -0.04 1.89 1.70 2qyoA1 ILE 197 HG12 0.05 -0.07 -0.33 -0.04 1.49 1.09 2qyoA1 ILE 197 HG13 0.03 0.06 -0.24 -0.04 1.21 1.02 2qyoA1 ILE 197 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 2qyoA1 ILE 197 HD13 0.22 -0.01 -0.22 -0.04 0.88 0.83 2qyoA1 VAL 198 H -0.01 0.56 0.31 -0.55 8.24 8.56 2qyoA1 VAL 198 HA 0.01 0.19 1.12 -0.75 4.13 4.69 2qyoA1 VAL 198 HB -0.05 0.00 0.15 -0.04 2.12 2.17 2qyoA1 VAL 198 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 2qyoA1 VAL 198 HG23 -0.06 0.04 -0.29 -0.04 0.95 0.60 2qyoA1 ASP 199 H 0.05 0.64 0.27 -0.55 8.40 8.82 2qyoA1 ASP 199 HA 0.05 0.12 0.86 -0.75 4.63 4.91 2qyoA1 ASP 199 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 2qyoA1 ASP 199 HB3 0.06 -0.11 0.27 -0.04 2.70 2.88 2qyoA1 VAL 200 H 0.06 0.51 0.29 -0.55 8.24 8.56 2qyoA1 VAL 200 HA 0.33 0.03 0.62 -0.75 4.13 4.37 2qyoA1 VAL 200 HB 0.06 0.04 0.16 -0.04 2.12 2.34 2qyoA1 VAL 200 HG13 0.17 -0.02 -0.11 -0.04 0.97 0.97 2qyoA1 VAL 200 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2qyoA1 GLY 201 H 0.15 0.65 0.49 -0.55 8.43 9.17 2qyoA1 GLY 201 HA2 0.08 -0.11 0.49 -0.51 4.01 3.97 2qyoA1 GLY 201 HA3 0.13 0.08 0.68 -0.51 4.01 4.38 2qyoA1 GLY 202 H 0.11 0.52 0.12 -0.55 8.43 8.62 2qyoA1 GLY 202 HA2 0.08 0.05 0.23 -0.51 4.01 3.87 2qyoA1 GLY 202 HA3 0.10 0.03 0.27 -0.51 4.01 3.91 2qyoA1 GLY 203 H 0.09 0.03 -0.44 -0.55 8.43 7.56 2qyoA1 GLY 203 HA2 0.09 0.03 0.23 -0.51 4.01 3.85 2qyoA1 GLY 203 HA3 0.10 0.04 0.37 -0.51 4.01 4.00 2qyoA1 ASN 204 H 0.09 0.13 0.17 -0.55 8.53 8.37 2qyoA1 ASN 204 HA 0.06 0.23 0.47 -0.75 4.76 4.76 2qyoA1 ASN 204 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 2qyoA1 ASN 204 HB3 0.05 0.04 0.11 -0.04 2.79 2.95 2qyoA1 ASN 204 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 2qyoA1 ASN 204 HD22 0.04 0.06 0.02 -0.04 7.74 7.83 2qyoA1 GLY 205 H 0.15 0.37 -0.61 -0.55 8.43 7.80 2qyoA1 GLY 205 HA2 0.12 -0.03 0.22 -0.51 4.01 3.80 2qyoA1 GLY 205 HA3 0.24 0.22 0.41 -0.51 4.01 4.38 2qyoA1 THR 206 H 0.09 0.07 -0.27 -0.55 8.28 7.62 2qyoA1 THR 206 HA 0.05 0.15 0.31 -0.75 4.39 4.14 2qyoA1 THR 206 HB 0.05 -0.07 0.07 -0.04 4.32 4.33 2qyoA1 THR 206 HG23 0.02 0.02 -0.13 -0.04 1.22 1.10 2qyoA1 THR 207 H 0.05 0.10 -0.18 -0.55 8.28 7.70 2qyoA1 THR 207 HA 0.03 0.11 0.38 -0.75 4.39 4.15 2qyoA1 THR 207 HB 0.04 -0.01 0.01 -0.04 4.32 4.31 2qyoA1 THR 207 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 2qyoA1 GLY 208 H 0.02 0.03 -0.29 -0.55 8.43 7.65 2qyoA1 GLY 208 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2qyoA1 GLY 208 HA3 -0.02 0.05 0.21 -0.51 4.01 3.74 2qyoA1 LYS 209 H 0.00 0.52 -0.30 -0.55 8.42 8.10 2qyoA1 LYS 209 HA -0.02 0.09 0.39 -0.75 4.32 4.03 2qyoA1 LYS 209 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 2qyoA1 LYS 209 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 2qyoA1 LYS 209 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 2qyoA1 LYS 209 HG3 0.03 0.20 0.01 -0.04 1.46 1.65 2qyoA1 LYS 209 HD2 0.04 -0.06 -0.08 -0.04 1.69 1.56 2qyoA1 LYS 209 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2qyoA1 LYS 209 HE2 0.14 0.03 -0.09 -0.04 2.99 3.03 2qyoA1 LYS 209 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.95 2qyoA1 ILE 210 H -0.01 0.37 -0.16 -0.55 8.25 7.90 2qyoA1 ILE 210 HA -0.04 0.02 0.34 -0.75 4.18 3.74 2qyoA1 ILE 210 HB -0.00 0.10 0.14 -0.04 1.89 2.08 2qyoA1 ILE 210 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 2qyoA1 ILE 210 HG13 -0.00 0.17 0.09 -0.04 1.21 1.43 2qyoA1 ILE 210 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 2qyoA1 ILE 210 HD13 0.02 -0.06 -0.05 -0.04 0.88 0.75 2qyoA1 ILE 211 H -0.04 0.50 -0.24 -0.55 8.25 7.92 2qyoA1 ILE 211 HA -0.08 -0.01 0.26 -0.75 4.18 3.60 2qyoA1 ILE 211 HB -0.04 0.12 0.06 -0.04 1.89 1.99 2qyoA1 ILE 211 HG12 -0.27 -0.03 -0.09 -0.04 1.49 1.06 2qyoA1 ILE 211 HG13 -0.07 0.15 -0.04 -0.04 1.21 1.22 2qyoA1 ILE 211 HG23 -0.08 0.00 -0.25 -0.04 0.93 0.56 2qyoA1 ILE 211 HD13 -0.05 -0.05 -0.19 -0.04 0.88 0.56 2qyoA1 CYS 212 H -0.03 0.52 -0.17 -0.55 8.50 8.28 2qyoA1 CYS 212 HA 0.02 0.19 0.30 -0.75 4.58 4.34 2qyoA1 CYS 212 HB2 -0.02 -0.04 0.12 -0.04 2.97 2.99 2qyoA1 CYS 212 HB3 -0.01 0.02 -0.03 -0.04 2.97 2.91 2qyoA1 GLU 213 H -0.05 0.59 -0.17 -0.55 8.60 8.42 2qyoA1 GLU 213 HA -0.05 0.03 0.41 -0.75 4.29 3.92 2qyoA1 GLU 213 HB2 -0.07 0.04 0.07 -0.04 2.09 2.09 2qyoA1 GLU 213 HB3 -0.06 -0.08 0.01 -0.04 1.99 1.82 2qyoA1 GLU 213 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2qyoA1 GLU 213 HG3 -0.03 0.27 0.02 -0.04 2.34 2.55 2qyoA1 THR 214 H -0.19 0.46 -0.28 -0.55 8.28 7.72 2qyoA1 THR 214 HA -0.32 -0.01 0.46 -0.75 4.39 3.77 2qyoA1 THR 214 HB -0.76 0.06 0.03 -0.04 4.32 3.61 2qyoA1 THR 214 HG23 -0.88 -0.03 -0.16 -0.04 1.22 0.11 2qyoA1 PHE 215 H -0.14 0.67 -0.19 -0.55 8.34 8.12 2qyoA1 PHE 215 HA -0.01 0.10 0.80 -0.75 4.62 4.76 2qyoA1 PHE 215 HB2 -0.06 0.07 0.11 -0.04 3.15 3.23 2qyoA1 PHE 215 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 2qyoA1 PHE 215 HD2 -0.14 0.06 -0.04 -0.04 7.28 7.12 2qyoA1 PHE 215 HE2 -0.23 -0.08 -0.08 -0.04 7.38 6.95 2qyoA1 PHE 215 HZ 0.15 -0.02 -0.26 -0.04 7.32 7.15 2qyoA1 PRO 216 HA 0.01 0.25 0.43 -0.51 4.44 4.61 2qyoA1 PRO 216 HB2 0.02 -0.07 0.00 -0.04 2.28 2.19 2qyoA1 PRO 216 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 2qyoA1 PRO 216 HG2 -0.02 -0.06 0.03 -0.04 2.03 1.94 2qyoA1 PRO 216 HG3 -0.03 0.18 0.02 -0.04 2.03 2.15 2qyoA1 PRO 216 HD2 0.03 -0.01 0.09 -0.04 3.68 3.75 2qyoA1 PRO 216 HD3 -0.08 0.32 -0.79 -0.04 3.65 3.05 2qyoA1 LYS 217 H 0.08 0.00 -0.37 -0.55 8.42 7.57 2qyoA1 LYS 217 HA 0.03 0.10 0.65 -0.75 4.32 4.35 2qyoA1 LYS 217 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2qyoA1 LYS 217 HB3 0.04 -0.07 0.03 -0.04 1.79 1.74 2qyoA1 LYS 217 HG2 0.07 0.14 -0.20 -0.04 1.46 1.43 2qyoA1 LYS 217 HG3 0.05 0.00 -0.04 -0.04 1.46 1.43 2qyoA1 LYS 217 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 2qyoA1 LYS 217 HD3 0.12 0.00 -0.16 -0.04 1.68 1.60 2qyoA1 LYS 217 HE2 0.20 0.02 -0.04 -0.04 2.99 3.13 2qyoA1 LYS 217 HE3 0.11 0.09 0.03 -0.04 2.99 3.17 2qyoA1 LEU 218 H 0.09 0.40 -0.17 -0.55 8.37 8.15 2qyoA1 LEU 218 HA 0.03 0.13 0.53 -0.75 4.35 4.28 2qyoA1 LEU 218 HB2 0.07 0.00 -0.07 -0.04 1.64 1.60 2qyoA1 LEU 218 HB3 0.10 0.19 0.03 -0.04 1.64 1.92 2qyoA1 LEU 218 HG 0.03 0.01 -0.50 -0.04 1.64 1.14 2qyoA1 LEU 218 HD13 0.03 0.01 -0.59 -0.04 0.93 0.33 2qyoA1 LEU 218 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.66 2qyoA1 THR 219 H 0.01 0.47 0.26 -0.55 8.28 8.47 2qyoA1 THR 219 HA 0.00 0.24 0.87 -0.75 4.39 4.75 2qyoA1 THR 219 HB -0.01 -0.09 0.07 -0.04 4.32 4.26 2qyoA1 THR 219 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2qyoA1 CYS 220 H -0.02 0.72 0.33 -0.55 8.50 8.98 2qyoA1 CYS 220 HA -0.01 0.32 1.17 -0.75 4.58 5.30 2qyoA1 CYS 220 HB2 -0.01 0.05 -0.18 -0.04 2.97 2.79 2qyoA1 CYS 220 HB3 -0.04 0.08 0.12 -0.04 2.97 3.08 2qyoA1 VAL 221 H -0.01 0.63 0.39 -0.55 8.24 8.71 2qyoA1 VAL 221 HA -0.04 0.19 0.95 -0.75 4.13 4.47 2qyoA1 VAL 221 HB 0.00 0.01 0.15 -0.04 2.12 2.24 2qyoA1 VAL 221 HG13 0.08 -0.03 -0.35 -0.04 0.97 0.63 2qyoA1 VAL 221 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 2qyoA1 VAL 222 H -0.12 0.91 0.36 -0.55 8.24 8.83 2qyoA1 VAL 222 HA 0.06 0.02 0.81 -0.75 4.13 4.26 2qyoA1 VAL 222 HB -0.12 0.05 0.15 -0.04 2.12 2.16 2qyoA1 VAL 222 HG13 0.22 -0.03 -0.24 -0.04 0.97 0.88 2qyoA1 VAL 222 HG23 -0.13 0.00 -0.03 -0.04 0.95 0.75 2qyoA1 PHE 223 H 0.22 0.56 0.31 -0.55 8.34 8.88 2qyoA1 PHE 223 HA 0.07 0.41 1.05 -0.75 4.62 5.40 2qyoA1 PHE 223 HB2 0.03 0.05 -0.12 -0.04 3.15 3.06 2qyoA1 PHE 223 HB3 0.03 -0.04 0.04 -0.04 3.06 3.04 2qyoA1 PHE 223 HD2 0.03 -0.06 -0.11 -0.04 7.28 7.09 2qyoA1 PHE 223 HE2 0.01 -0.03 -0.26 -0.04 7.38 7.06 2qyoA1 PHE 223 HZ 0.02 -0.01 -0.34 -0.04 7.32 6.96 2qyoA1 ASP 224 H -0.30 0.61 0.34 -0.55 8.40 8.50 2qyoA1 ASP 224 HA -0.26 0.02 0.67 -0.75 4.63 4.30 2qyoA1 ASP 224 HB2 0.02 -0.01 -0.32 -0.04 2.71 2.36 2qyoA1 ASP 224 HB3 -0.03 0.13 -0.01 -0.04 2.70 2.76 2qyoA1 ARG 225 H -0.06 0.08 0.22 -0.55 8.46 8.14 2qyoA1 ARG 225 HA -0.10 0.37 0.70 -0.75 4.34 4.56 2qyoA1 ARG 225 HB2 -0.01 -0.09 0.16 -0.04 1.90 1.93 2qyoA1 ARG 225 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 2qyoA1 ARG 225 HG2 0.03 -0.06 0.18 -0.04 1.67 1.77 2qyoA1 ARG 225 HG3 0.05 0.04 0.10 -0.04 1.67 1.82 2qyoA1 ARG 225 HD2 -0.02 0.29 0.20 -0.04 3.22 3.65 2qyoA1 ARG 225 HD3 0.09 -0.05 0.11 -0.04 3.22 3.34 2qyoA1 PRO 226 HA -0.02 0.10 0.40 -0.51 4.44 4.42 2qyoA1 PRO 226 HB2 -0.00 -0.02 0.11 -0.04 2.28 2.32 2qyoA1 PRO 226 HB3 0.00 0.11 0.06 -0.04 2.02 2.16 2qyoA1 PRO 226 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2qyoA1 PRO 226 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 2qyoA1 PRO 226 HD2 -0.01 0.09 0.23 -0.04 3.68 3.94 2qyoA1 PRO 226 HD3 -0.05 0.25 0.33 -0.04 3.65 4.14 2qyoA1 LYS 227 H -0.01 0.12 -0.13 -0.55 8.42 7.84 2qyoA1 LYS 227 HA -0.01 0.12 0.40 -0.75 4.32 4.08 2qyoA1 LYS 227 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.80 2qyoA1 LYS 227 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2qyoA1 LYS 227 HG2 -0.01 0.05 0.02 -0.04 1.46 1.49 2qyoA1 LYS 227 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 2qyoA1 LYS 227 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2qyoA1 LYS 227 HD3 -0.02 0.02 0.00 -0.04 1.68 1.65 2qyoA1 LYS 227 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2qyoA1 LYS 227 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2qyoA1 VAL 228 H -0.01 0.22 -0.43 -0.55 8.24 7.47 2qyoA1 VAL 228 HA 0.02 0.11 0.52 -0.75 4.13 4.03 2qyoA1 VAL 228 HB 0.00 0.09 0.09 -0.04 2.12 2.26 2qyoA1 VAL 228 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 2qyoA1 VAL 228 HG23 0.04 -0.03 0.02 -0.04 0.95 0.94 2qyoA1 VAL 229 H -0.03 0.36 -0.15 -0.55 8.24 7.88 2qyoA1 VAL 229 HA -0.15 0.18 0.70 -0.75 4.13 4.10 2qyoA1 VAL 229 HB -0.06 -0.00 0.02 -0.04 2.12 2.03 2qyoA1 VAL 229 HG13 0.08 0.01 -0.19 -0.04 0.97 0.83 2qyoA1 VAL 229 HG23 0.01 0.04 -0.31 -0.04 0.95 0.65 2qyoA1 GLU 230 H -0.04 0.10 -0.60 -0.55 8.60 7.51 2qyoA1 GLU 230 HA -0.02 0.03 0.31 -0.75 4.29 3.86 2qyoA1 GLU 230 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2qyoA1 GLU 230 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.90 2qyoA1 GLU 230 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 2qyoA1 GLU 230 HG3 -0.01 0.04 -0.37 -0.04 2.34 1.95 2qyoA1 ASN 231 H -0.06 0.10 -0.17 -0.55 8.53 7.86 2qyoA1 ASN 231 HA -0.03 0.30 1.03 -0.75 4.76 5.30 2qyoA1 ASN 231 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.84 2qyoA1 ASN 231 HB3 -0.02 -0.00 0.19 -0.04 2.79 2.91 2qyoA1 ASN 231 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2qyoA1 ASN 231 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2qyoA1 LEU 232 H -0.18 0.50 -0.28 -0.55 8.37 7.87 2qyoA1 LEU 232 HA -0.16 0.09 0.72 -0.75 4.35 4.24 2qyoA1 LEU 232 HB2 -0.97 0.05 0.02 -0.04 1.64 0.71 2qyoA1 LEU 232 HB3 -1.01 0.04 -0.08 -0.04 1.64 0.55 2qyoA1 LEU 232 HG -0.25 -0.11 -0.20 -0.04 1.64 1.04 2qyoA1 LEU 232 HD13 -0.36 0.02 -0.02 -0.04 0.93 0.53 2qyoA1 LEU 232 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 2qyoA1 CYS 233 H 0.00 0.16 0.14 -0.55 8.50 8.25 2qyoA1 CYS 233 HA 0.11 0.13 0.90 -0.75 4.58 4.96 2qyoA1 CYS 233 HB2 0.06 -0.04 0.14 -0.04 2.97 3.08 2qyoA1 CYS 233 HB3 0.07 0.10 0.02 -0.04 2.97 3.11 2qyoA1 GLY 234 H 0.20 0.08 0.19 -0.55 8.43 8.35 2qyoA1 GLY 234 HA2 0.07 0.06 0.44 -0.51 4.01 4.06 2qyoA1 GLY 234 HA3 0.04 -0.05 0.43 -0.51 4.01 3.93 2qyoA1 SER 235 H -0.01 0.31 0.24 -0.55 8.46 8.46 2qyoA1 SER 235 HA 0.02 0.09 0.72 -0.75 4.49 4.57 2qyoA1 SER 235 HB2 0.03 0.05 -0.04 -0.04 3.95 3.96 2qyoA1 SER 235 HB3 0.03 -0.00 -0.10 -0.04 3.93 3.81 2qyoA1 ASN 236 H 0.01 0.10 0.11 -0.55 8.53 8.20 2qyoA1 ASN 236 HA 0.00 -0.01 0.40 -0.75 4.76 4.40 2qyoA1 ASN 236 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.75 2qyoA1 ASN 236 HB3 -0.00 0.12 -0.15 -0.04 2.79 2.72 2qyoA1 ASN 236 HD21 0.00 0.04 -0.03 -0.04 7.03 7.01 2qyoA1 ASN 236 HD22 0.00 -0.08 0.02 -0.04 7.74 7.64 2qyoA1 ASN 237 H -0.01 0.03 -0.02 -0.55 8.53 7.98 2qyoA1 ASN 237 HA -0.01 -0.08 0.39 -0.75 4.76 4.31 2qyoA1 ASN 237 HB2 -0.01 1.14 0.79 -0.04 2.88 4.76 2qyoA1 ASN 237 HB3 -0.01 0.00 0.33 -0.04 2.79 3.08 2qyoA1 ASN 237 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2qyoA1 ASN 237 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 2qyoA1 LEU 238 H -0.03 0.26 -0.45 -0.55 8.37 7.60 2qyoA1 LEU 238 HA -0.08 0.38 1.02 -0.75 4.35 4.92 2qyoA1 LEU 238 HB2 -0.07 0.12 -0.05 -0.04 1.64 1.60 2qyoA1 LEU 238 HB3 -0.08 -0.09 0.11 -0.04 1.64 1.53 2qyoA1 LEU 238 HG -0.20 0.07 0.03 -0.04 1.64 1.50 2qyoA1 LEU 238 HD13 -0.09 0.00 -0.22 -0.04 0.93 0.58 2qyoA1 LEU 238 HD23 -0.54 -0.03 -0.35 -0.04 0.89 -0.06 2qyoA1 THR 239 H -0.14 0.65 0.36 -0.55 8.28 8.60 2qyoA1 THR 239 HA -0.10 0.11 0.93 -0.75 4.39 4.58 2qyoA1 THR 239 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2qyoA1 THR 239 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.91 2qyoA1 TYR 240 H 0.14 0.21 0.19 -0.55 8.29 8.27 2qyoA1 TYR 240 HA 0.06 0.26 1.05 -0.75 4.56 5.18 2qyoA1 TYR 240 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 2qyoA1 TYR 240 HB3 0.03 0.01 -0.02 -0.04 2.98 2.97 2qyoA1 TYR 240 HD2 0.03 0.01 -0.23 -0.04 7.15 6.92 2qyoA1 TYR 240 HE2 0.03 0.11 -0.56 -0.04 6.85 6.39 2qyoA1 VAL 241 H 0.21 0.67 0.30 -0.55 8.24 8.88 2qyoA1 VAL 241 HA 0.14 0.15 0.83 -0.75 4.13 4.50 2qyoA1 VAL 241 HB 0.31 -0.05 -0.04 -0.04 2.12 2.30 2qyoA1 VAL 241 HG13 0.25 0.00 -0.16 -0.04 0.97 1.02 2qyoA1 VAL 241 HG23 0.10 -0.01 -0.24 -0.04 0.95 0.76 2qyoA1 GLY 242 H 0.10 0.18 0.14 -0.55 8.43 8.29 2qyoA1 GLY 242 HA2 -0.09 0.26 0.79 -0.51 4.01 4.47 2qyoA1 GLY 242 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 2qyoA1 GLY 243 H -0.26 0.57 0.38 -0.55 8.43 8.57 2qyoA1 GLY 243 HA2 0.07 0.06 0.39 -0.51 4.01 4.02 2qyoA1 GLY 243 HA3 0.27 0.12 0.35 -0.51 4.01 4.24 2qyoA1 ASP 244 H 0.23 0.32 0.12 -0.55 8.40 8.52 2qyoA1 ASP 244 HA 0.09 0.12 0.88 -0.75 4.63 4.97 2qyoA1 ASP 244 HB2 0.09 0.06 -0.01 -0.04 2.71 2.81 2qyoA1 ASP 244 HB3 0.13 0.00 0.20 -0.04 2.70 3.00 2qyoA1 MET 245 H 0.15 0.16 0.04 -0.55 8.47 8.28 2qyoA1 MET 245 HA 0.26 0.23 0.21 -0.75 4.52 4.46 2qyoA1 MET 245 HB2 -0.06 0.08 -0.01 -0.04 2.15 2.12 2qyoA1 MET 245 HB3 0.22 -0.03 0.02 -0.04 2.03 2.21 2qyoA1 MET 245 HG2 -0.10 -0.10 0.02 -0.04 2.63 2.41 2qyoA1 MET 245 HG3 -0.83 0.06 -0.25 -0.04 2.56 1.51 2qyoA1 MET 245 HE3 -0.20 0.00 -0.06 -0.04 2.10 1.80 2qyoA1 PHE 246 H 0.26 -0.03 -0.42 -0.55 8.34 7.59 2qyoA1 PHE 246 HA -0.06 0.17 0.45 -0.75 4.62 4.43 2qyoA1 PHE 246 HB2 -0.04 -0.05 -0.04 -0.04 3.15 2.98 2qyoA1 PHE 246 HB3 -0.05 0.06 0.00 -0.04 3.06 3.03 2qyoA1 PHE 246 HD2 -0.12 -0.02 -0.02 -0.04 7.28 7.07 2qyoA1 PHE 246 HE2 -0.52 -0.01 -0.01 -0.04 7.38 6.80 2qyoA1 PHE 246 HZ -1.98 -0.02 -0.06 -0.04 7.32 5.22 2qyoA1 ILE 247 H 0.15 0.29 -0.26 -0.55 8.25 7.88 2qyoA1 ILE 247 HA 0.07 0.17 0.79 -0.75 4.18 4.46 2qyoA1 ILE 247 HB 0.11 0.01 0.18 -0.04 1.89 2.15 2qyoA1 ILE 247 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 2qyoA1 ILE 247 HG13 0.12 -0.15 -0.10 -0.04 1.21 1.04 2qyoA1 ILE 247 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2qyoA1 ILE 247 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 2qyoA1 SER 248 H 0.09 0.46 0.13 -0.55 8.46 8.60 2qyoA1 SER 248 HA -0.03 0.12 0.41 -0.75 4.49 4.25 2qyoA1 SER 248 HB2 0.01 0.17 -0.09 -0.04 3.95 4.00 2qyoA1 SER 248 HB3 0.03 -0.12 -0.16 -0.04 3.93 3.65 2qyoA1 VAL 249 H -0.12 0.29 0.06 -0.55 8.24 7.92 2qyoA1 VAL 249 HA -0.69 0.11 0.83 -0.75 4.13 3.63 2qyoA1 VAL 249 HB -0.16 0.12 -0.06 -0.04 2.12 1.98 2qyoA1 VAL 249 HG13 -0.28 0.04 -0.12 -0.04 0.97 0.57 2qyoA1 VAL 249 HG23 -0.11 -0.03 -0.22 -0.04 0.95 0.54 2qyoA1 PRO 250 HA -0.15 -0.02 0.39 -0.51 4.44 4.15 2qyoA1 PRO 250 HB2 -0.17 0.01 -0.05 -0.04 2.28 2.03 2qyoA1 PRO 250 HB3 -0.10 0.05 0.00 -0.04 2.02 1.93 2qyoA1 PRO 250 HG2 -0.23 -0.01 -0.07 -0.04 2.03 1.69 2qyoA1 PRO 250 HG3 -0.21 0.05 -0.06 -0.04 2.03 1.77 2qyoA1 PRO 250 HD2 -1.08 0.04 0.09 -0.04 3.68 2.69 2qyoA1 PRO 250 HD3 -1.55 0.15 0.07 -0.04 3.65 2.28 2qyoA1 LYS 251 H -0.07 0.00 0.16 -0.55 8.42 7.95 2qyoA1 LYS 251 HA -0.07 0.32 0.60 -0.75 4.32 4.42 2qyoA1 LYS 251 HB2 -0.04 -0.10 0.09 -0.04 1.87 1.78 2qyoA1 LYS 251 HB3 -0.04 0.06 0.06 -0.04 1.79 1.82 2qyoA1 LYS 251 HG2 -0.05 0.12 0.09 -0.04 1.46 1.58 2qyoA1 LYS 251 HG3 -0.06 -0.05 0.10 -0.04 1.46 1.41 2qyoA1 LYS 251 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 2qyoA1 LYS 251 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2qyoA1 LYS 251 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.90 2qyoA1 LYS 251 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.84 2qyoA1 ALA 252 H -0.04 0.62 0.25 -0.55 8.40 8.68 2qyoA1 ALA 252 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2qyoA1 ALA 252 HB3 -0.03 0.05 -0.23 -0.04 1.41 1.16 2qyoA1 ASP 253 H -0.02 0.15 0.16 -0.55 8.40 8.15 2qyoA1 ASP 253 HA -0.02 0.09 0.58 -0.75 4.63 4.53 2qyoA1 ASP 253 HB2 -0.02 0.19 0.32 -0.04 2.71 3.16 2qyoA1 ASP 253 HB3 -0.02 0.03 0.19 -0.04 2.70 2.85 2qyoA1 ALA 254 H -0.03 0.20 0.08 -0.55 8.40 8.11 2qyoA1 ALA 254 HA -0.06 0.37 0.91 -0.75 4.34 4.80 2qyoA1 ALA 254 HB3 -0.07 -0.00 0.01 -0.04 1.41 1.30 2qyoA1 VAL 255 H -0.07 0.44 0.43 -0.55 8.24 8.49 2qyoA1 VAL 255 HA -0.03 0.20 1.05 -0.75 4.13 4.59 2qyoA1 VAL 255 HB -0.05 -0.01 0.12 -0.04 2.12 2.15 2qyoA1 VAL 255 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.72 2qyoA1 VAL 255 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.76 2qyoA1 LEU 256 H 0.00 0.69 0.48 -0.55 8.37 8.99 2qyoA1 LEU 256 HA -0.05 0.32 1.12 -0.75 4.35 4.99 2qyoA1 LEU 256 HB2 0.07 0.06 -0.09 -0.04 1.64 1.63 2qyoA1 LEU 256 HB3 0.03 -0.07 0.10 -0.04 1.64 1.67 2qyoA1 LEU 256 HG -0.01 -0.11 -0.35 -0.04 1.64 1.14 2qyoA1 LEU 256 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.75 2qyoA1 LEU 256 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 2qyoA1 LEU 257 H -0.07 0.69 0.28 -0.55 8.37 8.72 2qyoA1 LEU 257 HA 0.02 0.30 0.89 -0.75 4.35 4.80 2qyoA1 LEU 257 HB2 -0.05 0.03 0.25 -0.04 1.64 1.83 2qyoA1 LEU 257 HB3 0.02 -0.19 0.10 -0.04 1.64 1.54 2qyoA1 LEU 257 HG -0.02 0.01 -0.34 -0.04 1.64 1.25 2qyoA1 LEU 257 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 2qyoA1 LEU 257 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 2qyoA1 LYS 258 H 0.01 0.34 -0.02 -0.55 8.42 8.20 2qyoA1 LYS 258 HA -0.09 0.20 1.13 -0.75 4.32 4.81 2qyoA1 LYS 258 HB2 -0.08 0.00 -0.04 -0.04 1.87 1.71 2qyoA1 LYS 258 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 2qyoA1 LYS 258 HG2 -0.01 0.02 -0.30 -0.04 1.46 1.13 2qyoA1 LYS 258 HG3 -0.09 0.01 -0.03 -0.04 1.46 1.30 2qyoA1 LYS 258 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.54 2qyoA1 LYS 258 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 2qyoA1 LYS 258 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.91 2qyoA1 LYS 258 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 2qyoA1 ALA 259 H -0.11 0.62 0.35 -0.55 8.40 8.71 2qyoA1 ALA 259 HA -0.51 -0.06 0.38 -0.75 4.34 3.40 2qyoA1 ALA 259 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 2qyoA1 VAL 260 H -0.00 -0.01 -0.32 -0.55 8.24 7.35 2qyoA1 VAL 260 HA 0.23 0.30 0.93 -0.75 4.13 4.84 2qyoA1 VAL 260 HB 0.12 -0.12 -0.01 -0.04 2.12 2.07 2qyoA1 VAL 260 HG13 0.29 0.00 -0.20 -0.04 0.97 1.02 2qyoA1 VAL 260 HG23 0.13 0.12 -0.04 -0.04 0.95 1.12 2qyoA1 LEU 261 H 0.20 0.10 0.05 -0.55 8.37 8.17 2qyoA1 LEU 261 HA 0.47 0.10 0.33 -0.75 4.35 4.50 2qyoA1 LEU 261 HB2 0.49 -0.02 0.03 -0.04 1.64 2.10 2qyoA1 LEU 261 HB3 0.39 0.06 0.03 -0.04 1.64 2.08 2qyoA1 LEU 261 HG 0.17 -0.05 0.04 -0.04 1.64 1.76 2qyoA1 LEU 261 HD13 0.31 0.02 -0.05 -0.04 0.93 1.17 2qyoA1 LEU 261 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 2qyoA1 HIS 262 H 0.24 -0.01 -0.43 -0.55 8.41 7.67 2qyoA1 HIS 262 HA 0.10 0.29 0.55 -0.75 4.63 4.82 2qyoA1 HIS 262 HB2 0.10 0.05 0.05 -0.04 3.26 3.43 2qyoA1 HIS 262 HB3 0.20 -0.12 0.09 -0.04 3.20 3.33 2qyoA1 HIS 262 HD2 0.12 -0.06 -0.03 -0.04 6.97 6.95 2qyoA1 HIS 262 HE1 0.09 0.16 -0.01 -0.04 7.75 7.95 2qyoA1 ASP 263 H 0.41 0.41 -0.43 -0.55 8.40 8.24 2qyoA1 ASP 263 HA -0.11 0.15 0.74 -0.75 4.63 4.66 2qyoA1 ASP 263 HB2 -0.26 0.09 0.06 -0.04 2.71 2.55 2qyoA1 ASP 263 HB3 -0.39 -0.03 0.14 -0.04 2.70 2.39 2qyoA1 TRP 264 H 0.32 0.37 -0.25 -0.55 7.97 7.86 2qyoA1 TRP 264 HA 0.09 0.23 1.07 -0.75 4.62 5.26 2qyoA1 TRP 264 HB2 0.12 0.03 -0.03 -0.04 3.23 3.31 2qyoA1 TRP 264 HB3 0.15 -0.13 0.04 -0.04 3.23 3.24 2qyoA1 TRP 264 HD1 0.15 0.04 -0.14 -0.04 7.22 7.23 2qyoA1 TRP 264 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.20 2qyoA1 TRP 264 HE3 0.16 -0.07 0.03 -0.04 7.59 7.67 2qyoA1 TRP 264 HZ2 0.22 -0.04 -0.02 -0.04 7.44 7.56 2qyoA1 TRP 264 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 2qyoA1 TRP 264 HH2 0.13 -0.03 -0.00 -0.04 7.19 7.25 2qyoA1 THR 265 H 0.32 0.08 0.15 -0.55 8.28 8.27 2qyoA1 THR 265 HA 0.08 0.20 0.42 -0.75 4.39 4.33 2qyoA1 THR 265 HB 0.06 -0.01 0.16 -0.04 4.32 4.49 2qyoA1 THR 265 HG23 0.09 0.06 0.08 -0.04 1.22 1.40 2qyoA1 ASP 266 H 0.03 0.19 0.15 -0.55 8.40 8.22 2qyoA1 ASP 266 HA 0.01 0.12 0.37 -0.75 4.63 4.38 2qyoA1 ASP 266 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2qyoA1 ASP 266 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2qyoA1 LYS 267 H 0.06 0.08 -0.13 -0.55 8.42 7.88 2qyoA1 LYS 267 HA 0.05 0.13 0.35 -0.75 4.32 4.10 2qyoA1 LYS 267 HB2 0.08 -0.06 0.05 -0.04 1.87 1.89 2qyoA1 LYS 267 HB3 0.06 0.08 -0.03 -0.04 1.79 1.86 2qyoA1 LYS 267 HG2 0.03 0.06 0.02 -0.04 1.46 1.54 2qyoA1 LYS 267 HG3 0.03 -0.07 0.05 -0.04 1.46 1.44 2qyoA1 LYS 267 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2qyoA1 LYS 267 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 2qyoA1 LYS 267 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2qyoA1 LYS 267 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2qyoA1 ASP 268 H 0.16 0.06 -0.31 -0.55 8.40 7.76 2qyoA1 ASP 268 HA 0.19 0.11 0.47 -0.75 4.63 4.64 2qyoA1 ASP 268 HB2 0.41 0.02 0.07 -0.04 2.71 3.16 2qyoA1 ASP 268 HB3 0.18 0.01 -0.02 -0.04 2.70 2.84 2qyoA1 CYS 269 H 0.14 0.56 -0.17 -0.55 8.50 8.47 2qyoA1 CYS 269 HA -0.00 -0.03 0.36 -0.75 4.58 4.16 2qyoA1 CYS 269 HB2 0.08 0.09 0.10 -0.04 2.97 3.19 2qyoA1 CYS 269 HB3 0.14 -0.05 -0.05 -0.04 2.97 2.97 2qyoA1 ILE 270 H 0.07 0.53 -0.22 -0.55 8.25 8.09 2qyoA1 ILE 270 HA 0.11 0.04 0.32 -0.75 4.18 3.90 2qyoA1 ILE 270 HB 0.06 0.10 0.09 -0.04 1.89 2.09 2qyoA1 ILE 270 HG12 0.08 0.04 0.01 -0.04 1.49 1.58 2qyoA1 ILE 270 HG13 0.05 0.15 0.07 -0.04 1.21 1.44 2qyoA1 ILE 270 HG23 0.07 0.01 -0.24 -0.04 0.93 0.72 2qyoA1 ILE 270 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.75 2qyoA1 LYS 271 H 0.05 0.33 -0.24 -0.55 8.42 8.01 2qyoA1 LYS 271 HA 0.03 0.07 0.41 -0.75 4.32 4.07 2qyoA1 LYS 271 HB2 0.12 0.07 0.17 -0.04 1.87 2.19 2qyoA1 LYS 271 HB3 0.12 0.00 0.02 -0.04 1.79 1.89 2qyoA1 LYS 271 HG2 0.07 0.00 0.04 -0.04 1.46 1.53 2qyoA1 LYS 271 HG3 0.08 0.20 0.11 -0.04 1.46 1.80 2qyoA1 LYS 271 HD2 0.14 -0.09 -0.04 -0.04 1.69 1.67 2qyoA1 LYS 271 HD3 0.16 -0.00 0.00 -0.04 1.68 1.80 2qyoA1 LYS 271 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.91 2qyoA1 LYS 271 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2qyoA1 ILE 272 H -0.17 0.58 -0.12 -0.55 8.25 7.99 2qyoA1 ILE 272 HA -0.39 0.05 0.32 -0.75 4.18 3.40 2qyoA1 ILE 272 HB -0.19 0.11 0.13 -0.04 1.89 1.90 2qyoA1 ILE 272 HG12 -1.32 -0.09 -0.10 -0.04 1.49 -0.07 2qyoA1 ILE 272 HG13 -0.72 0.32 0.02 -0.04 1.21 0.79 2qyoA1 ILE 272 HG23 -0.22 -0.03 -0.18 -0.04 0.93 0.46 2qyoA1 ILE 272 HD13 -0.88 -0.04 -0.16 -0.04 0.88 -0.24 2qyoA1 LEU 273 H 0.02 0.79 -0.09 -0.55 8.37 8.55 2qyoA1 LEU 273 HA 0.10 -0.07 0.33 -0.75 4.35 3.95 2qyoA1 LEU 273 HB2 0.20 0.15 0.10 -0.04 1.64 2.05 2qyoA1 LEU 273 HB3 0.46 -0.00 -0.06 -0.04 1.64 1.99 2qyoA1 LEU 273 HG 0.12 0.02 -0.01 -0.04 1.64 1.73 2qyoA1 LEU 273 HD13 0.31 -0.02 -0.24 -0.04 0.93 0.93 2qyoA1 LEU 273 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.71 2qyoA1 LYS 274 H 0.05 0.52 -0.27 -0.55 8.42 8.16 2qyoA1 LYS 274 HA -0.03 0.13 0.48 -0.75 4.32 4.14 2qyoA1 LYS 274 HB2 0.00 0.10 0.20 -0.04 1.87 2.13 2qyoA1 LYS 274 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.69 2qyoA1 LYS 274 HG2 -0.01 0.15 0.10 -0.04 1.46 1.67 2qyoA1 LYS 274 HG3 0.05 0.17 0.11 -0.04 1.46 1.75 2qyoA1 LYS 274 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.54 2qyoA1 LYS 274 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 2qyoA1 LYS 274 HE2 0.02 0.09 0.01 -0.04 2.99 3.06 2qyoA1 LYS 274 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 2qyoA1 LYS 275 H -0.04 0.51 -0.13 -0.55 8.42 8.21 2qyoA1 LYS 275 HA -0.05 0.02 0.40 -0.75 4.32 3.94 2qyoA1 LYS 275 HB2 -0.10 0.11 0.15 -0.04 1.87 1.99 2qyoA1 LYS 275 HB3 -0.07 -0.15 -0.08 -0.04 1.79 1.45 2qyoA1 LYS 275 HG2 -0.05 0.12 0.04 -0.04 1.46 1.53 2qyoA1 LYS 275 HG3 -0.05 0.03 -0.14 -0.04 1.46 1.26 2qyoA1 LYS 275 HD2 -0.02 -0.07 -0.27 -0.04 1.69 1.29 2qyoA1 LYS 275 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.47 2qyoA1 LYS 275 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.87 2qyoA1 LYS 275 HE3 0.03 0.30 -0.12 -0.04 2.99 3.16 2qyoA1 CYS 276 H -0.02 0.51 -0.19 -0.55 8.50 8.26 2qyoA1 CYS 276 HA -0.05 0.01 0.41 -0.75 4.58 4.19 2qyoA1 CYS 276 HB2 0.07 0.11 0.08 -0.04 2.97 3.19 2qyoA1 CYS 276 HB3 0.01 -0.06 -0.06 -0.04 2.97 2.82 2qyoA1 LYS 277 H 0.05 0.65 -0.17 -0.55 8.42 8.39 2qyoA1 LYS 277 HA -0.01 -0.03 0.28 -0.75 4.32 3.81 2qyoA1 LYS 277 HB2 -0.52 0.05 0.06 -0.04 1.87 1.42 2qyoA1 LYS 277 HB3 -0.24 0.14 0.11 -0.04 1.79 1.76 2qyoA1 LYS 277 HG2 -0.28 -0.02 -0.15 -0.04 1.46 0.97 2qyoA1 LYS 277 HG3 -0.45 -0.11 -0.03 -0.04 1.46 0.83 2qyoA1 LYS 277 HD2 -0.73 -0.00 -0.12 -0.04 1.69 0.81 2qyoA1 LYS 277 HD3 -1.53 -0.01 -0.22 -0.04 1.68 -0.13 2qyoA1 LYS 277 HE2 -0.32 0.14 0.07 -0.04 2.99 2.84 2qyoA1 LYS 277 HE3 -0.28 -0.04 0.01 -0.04 2.99 2.64 2qyoA1 GLU 278 H -0.07 0.51 -0.31 -0.55 8.60 8.19 2qyoA1 GLU 278 HA -0.07 0.01 0.35 -0.75 4.29 3.82 2qyoA1 GLU 278 HB2 -0.06 0.06 0.12 -0.04 2.09 2.18 2qyoA1 GLU 278 HB3 -0.05 0.20 0.17 -0.04 1.99 2.26 2qyoA1 GLU 278 HG2 -0.05 -0.03 -0.18 -0.04 2.34 2.04 2qyoA1 GLU 278 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 2qyoA1 ALA 279 H -0.06 0.42 -0.29 -0.55 8.40 7.92 2qyoA1 ALA 279 HA -0.07 -0.03 0.33 -0.75 4.34 3.81 2qyoA1 ALA 279 HB3 -0.09 0.05 -0.02 -0.04 1.41 1.31 2qyoA1 VAL 280 H -0.04 0.41 -0.42 -0.55 8.24 7.64 2qyoA1 VAL 280 HA -0.03 0.30 1.04 -0.75 4.13 4.68 2qyoA1 VAL 280 HB -0.02 -0.12 0.14 -0.04 2.12 2.07 2qyoA1 VAL 280 HG13 -0.04 0.06 -0.29 -0.04 0.97 0.66 2qyoA1 VAL 280 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 2qyoA1 THR 281 H -0.04 0.37 -0.22 -0.55 8.28 7.84 2qyoA1 THR 281 HA -0.03 0.45 1.02 -0.75 4.39 5.07 2qyoA1 THR 281 HB -0.05 -0.07 0.26 -0.04 4.32 4.42 2qyoA1 THR 281 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 2qyoA1 SER 282 H -0.03 0.15 -0.13 -0.55 8.46 7.89 2qyoA1 SER 282 HA -0.03 0.15 0.88 -0.75 4.49 4.74 2qyoA1 SER 282 HB2 -0.03 -0.13 0.13 -0.04 3.95 3.89 2qyoA1 SER 282 HB3 -0.03 0.14 0.07 -0.04 3.93 4.06 2qyoA1 ASP 283 H -0.02 0.15 0.17 -0.55 8.40 8.15 2qyoA1 ASP 283 HA -0.01 0.01 0.33 -0.75 4.63 4.20 2qyoA1 ASP 283 HB2 -0.02 0.23 -0.12 -0.04 2.71 2.77 2qyoA1 ASP 283 HB3 -0.01 0.00 0.18 -0.04 2.70 2.83 2qyoA1 GLY 284 H -0.02 0.07 -0.38 -0.55 8.43 7.56 2qyoA1 GLY 284 HA2 -0.02 0.02 0.21 -0.51 4.01 3.72 2qyoA1 GLY 284 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2qyoA1 LYS 285 H -0.02 0.42 -0.56 -0.55 8.42 7.70 2qyoA1 LYS 285 HA -0.01 0.10 0.73 -0.75 4.32 4.38 2qyoA1 LYS 285 HB2 -0.02 0.08 -0.06 -0.04 1.87 1.83 2qyoA1 LYS 285 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.67 2qyoA1 LYS 285 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 2qyoA1 LYS 285 HG3 -0.01 0.09 -0.20 -0.04 1.46 1.30 2qyoA1 LYS 285 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 2qyoA1 LYS 285 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 2qyoA1 LYS 285 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2qyoA1 LYS 285 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2qyoA1 ARG 286 H -0.01 0.10 0.07 -0.55 8.46 8.08 2qyoA1 ARG 286 HA -0.01 0.21 0.95 -0.75 4.34 4.74 2qyoA1 ARG 286 HB2 0.01 -0.01 0.16 -0.04 1.90 2.03 2qyoA1 ARG 286 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.76 2qyoA1 ARG 286 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2qyoA1 ARG 286 HG3 0.00 0.00 0.20 -0.04 1.67 1.83 2qyoA1 ARG 286 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.20 2qyoA1 ARG 286 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 2qyoA1 GLY 287 H -0.01 0.84 0.23 -0.55 8.43 8.95 2qyoA1 GLY 287 HA2 -0.00 0.01 0.75 -0.51 4.01 4.26 2qyoA1 GLY 287 HA3 -0.02 0.27 0.65 -0.51 4.01 4.41 2qyoA1 LYS 288 H -0.05 0.46 0.48 -0.55 8.42 8.75 2qyoA1 LYS 288 HA -0.05 0.18 0.86 -0.75 4.32 4.56 2qyoA1 LYS 288 HB2 -0.42 0.01 0.06 -0.04 1.87 1.48 2qyoA1 LYS 288 HB3 -0.10 0.05 -0.17 -0.04 1.79 1.53 2qyoA1 LYS 288 HG2 -0.12 0.02 0.05 -0.04 1.46 1.37 2qyoA1 LYS 288 HG3 -0.22 -0.08 -0.27 -0.04 1.46 0.85 2qyoA1 LYS 288 HD2 -0.31 -0.08 -0.09 -0.04 1.69 1.17 2qyoA1 LYS 288 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 2qyoA1 LYS 288 HE2 -0.17 0.00 -0.03 -0.04 2.99 2.76 2qyoA1 LYS 288 HE3 -0.29 -0.09 -0.07 -0.04 2.99 2.50 2qyoA1 VAL 289 H -0.22 0.65 0.38 -0.55 8.24 8.50 2qyoA1 VAL 289 HA -0.12 0.08 1.06 -0.75 4.13 4.39 2qyoA1 VAL 289 HB -0.36 -0.03 0.12 -0.04 2.12 1.82 2qyoA1 VAL 289 HG13 -0.16 -0.03 -0.19 -0.04 0.97 0.55 2qyoA1 VAL 289 HG23 0.13 0.02 -0.22 -0.04 0.95 0.85 2qyoA1 ILE 290 H -0.16 0.94 0.45 -0.55 8.25 8.93 2qyoA1 ILE 290 HA -0.29 0.35 1.17 -0.75 4.18 4.66 2qyoA1 ILE 290 HB -0.13 -0.04 0.19 -0.04 1.89 1.87 2qyoA1 ILE 290 HG12 -0.32 0.02 -0.11 -0.04 1.49 1.03 2qyoA1 ILE 290 HG13 -0.24 -0.04 -0.23 -0.04 1.21 0.67 2qyoA1 ILE 290 HG23 -0.21 -0.03 -0.20 -0.04 0.93 0.46 2qyoA1 ILE 290 HD13 -0.40 0.01 -0.14 -0.04 0.88 0.31 2qyoA1 VAL 291 H -0.28 0.86 0.40 -0.55 8.24 8.66 2qyoA1 VAL 291 HA -0.17 0.19 1.09 -0.75 4.13 4.48 2qyoA1 VAL 291 HB -0.39 0.01 0.12 -0.04 2.12 1.82 2qyoA1 VAL 291 HG13 -0.47 -0.03 -0.20 -0.04 0.97 0.23 2qyoA1 VAL 291 HG23 -0.17 0.00 -0.14 -0.04 0.95 0.60 2qyoA1 ILE 292 H -0.16 0.59 0.27 -0.55 8.25 8.41 2qyoA1 ILE 292 HA -0.23 0.40 1.18 -0.75 4.18 4.78 2qyoA1 ILE 292 HB -0.22 -0.12 0.19 -0.04 1.89 1.69 2qyoA1 ILE 292 HG12 -0.44 0.08 -0.07 -0.04 1.49 1.01 2qyoA1 ILE 292 HG13 -0.24 -0.07 -0.33 -0.04 1.21 0.53 2qyoA1 ILE 292 HG23 -0.42 0.01 -0.14 -0.04 0.93 0.34 2qyoA1 ILE 292 HD13 -0.59 0.01 -0.12 -0.04 0.88 0.13 2qyoA1 ASP 293 H -0.14 0.61 0.27 -0.55 8.40 8.59 2qyoA1 ASP 293 HA 0.01 0.04 0.51 -0.75 4.63 4.43 2qyoA1 ASP 293 HB2 -0.04 -0.02 -0.27 -0.04 2.71 2.34 2qyoA1 ASP 293 HB3 0.34 0.14 0.03 -0.04 2.70 3.18 2qyoA1 MET 294 H 0.21 0.10 0.17 -0.55 8.47 8.41 2qyoA1 MET 294 HA 0.13 0.14 0.66 -0.75 4.52 4.70 2qyoA1 MET 294 HB2 0.16 0.01 0.10 -0.04 2.15 2.37 2qyoA1 MET 294 HB3 0.21 -0.08 0.12 -0.04 2.03 2.24 2qyoA1 MET 294 HG2 0.16 -0.07 -0.32 -0.04 2.63 2.35 2qyoA1 MET 294 HG3 0.12 0.23 0.06 -0.04 2.56 2.92 2qyoA1 MET 294 HE3 0.10 0.03 -0.02 -0.04 2.10 2.17 2qyoA1 VAL 295 H 0.14 0.26 0.13 -0.55 8.24 8.23 2qyoA1 VAL 295 HA 0.47 0.31 0.90 -0.75 4.13 5.05 2qyoA1 VAL 295 HB 0.09 -0.01 0.08 -0.04 2.12 2.24 2qyoA1 VAL 295 HG13 0.21 -0.01 -0.20 -0.04 0.97 0.92 2qyoA1 VAL 295 HG23 -0.13 0.03 -0.21 -0.04 0.95 0.60 2qyoA1 ILE 296 H 0.19 0.63 0.22 -0.55 8.25 8.74 2qyoA1 ILE 296 HA 0.09 0.16 0.67 -0.75 4.18 4.35 2qyoA1 ILE 296 HB 0.06 -0.10 -0.11 -0.04 1.89 1.69 2qyoA1 ILE 296 HG12 0.07 0.02 -0.18 -0.04 1.49 1.36 2qyoA1 ILE 296 HG13 0.10 0.04 -0.29 -0.04 1.21 1.02 2qyoA1 ILE 296 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2qyoA1 ILE 296 HD13 0.04 0.02 -0.25 -0.04 0.88 0.65 2qyoA1 ASN 297 H 0.06 0.27 0.02 -0.55 8.53 8.34 2qyoA1 ASN 297 HA 0.06 0.07 0.73 -0.75 4.76 4.87 2qyoA1 ASN 297 HB2 0.09 0.13 -0.23 -0.04 2.88 2.83 2qyoA1 ASN 297 HB3 0.07 0.03 0.15 -0.04 2.79 2.99 2qyoA1 ASN 297 HD21 0.07 0.10 -0.01 -0.04 7.03 7.15 2qyoA1 ASN 297 HD22 0.09 0.08 -0.02 -0.04 7.74 7.85 2qyoA1 GLU 298 H 0.04 0.20 0.11 -0.55 8.60 8.40 2qyoA1 GLU 298 HA 0.03 0.13 0.45 -0.75 4.29 4.15 2qyoA1 GLU 298 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2qyoA1 GLU 298 HB3 0.03 0.09 0.11 -0.04 1.99 2.17 2qyoA1 GLU 298 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 2qyoA1 GLU 298 HG3 0.03 -0.15 0.03 -0.04 2.34 2.21 2qyoA1 LYS 299 H 0.04 -0.09 -0.37 -0.55 8.42 7.44 2qyoA1 LYS 299 HA 0.03 0.20 0.61 -0.75 4.32 4.40 2qyoA1 LYS 299 HB2 0.04 -0.10 0.05 -0.04 1.87 1.81 2qyoA1 LYS 299 HB3 0.03 0.09 -0.02 -0.04 1.79 1.85 2qyoA1 LYS 299 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 2qyoA1 LYS 299 HG3 0.03 -0.10 -0.05 -0.04 1.46 1.30 2qyoA1 LYS 299 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 2qyoA1 LYS 299 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2qyoA1 LYS 299 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 2qyoA1 LYS 299 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 2qyoA1 LYS 300 H 0.04 -0.03 -0.14 -0.55 8.42 7.73 2qyoA1 LYS 300 HA 0.03 0.26 0.91 -0.75 4.32 4.76 2qyoA1 LYS 300 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 2qyoA1 LYS 300 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 2qyoA1 LYS 300 HG2 0.04 0.09 -0.06 -0.04 1.46 1.49 2qyoA1 LYS 300 HG3 0.05 -0.13 -0.12 -0.04 1.46 1.21 2qyoA1 LYS 300 HD2 0.07 -0.06 -0.03 -0.04 1.69 1.63 2qyoA1 LYS 300 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 2qyoA1 LYS 300 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 2qyoA1 LYS 300 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.92 2qyoA1 ASP 301 H 0.04 0.26 0.07 -0.55 8.40 8.22 2qyoA1 ASP 301 HA 0.03 0.14 0.63 -0.75 4.63 4.68 2qyoA1 ASP 301 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 2qyoA1 ASP 301 HB3 0.03 -0.07 0.07 -0.04 2.70 2.70 2qyoA1 GLU 302 H 0.02 0.10 0.18 -0.55 8.60 8.36 2qyoA1 GLU 302 HA 0.02 0.18 0.47 -0.75 4.29 4.21 2qyoA1 GLU 302 HB2 0.01 -0.14 0.12 -0.04 2.09 2.04 2qyoA1 GLU 302 HB3 0.01 -0.01 0.15 -0.04 1.99 2.09 2qyoA1 GLU 302 HG2 0.01 0.10 0.08 -0.04 2.34 2.49 2qyoA1 GLU 302 HG3 0.01 0.02 0.14 -0.04 2.34 2.47 2qyoA1 ASN 303 H 0.02 0.22 0.19 -0.55 8.53 8.41 2qyoA1 ASN 303 HA 0.02 0.12 0.39 -0.75 4.76 4.54 2qyoA1 ASN 303 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 2qyoA1 ASN 303 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2qyoA1 ASN 303 HD21 0.02 0.06 0.06 -0.04 7.03 7.13 2qyoA1 ASN 303 HD22 0.01 -0.03 0.09 -0.04 7.74 7.78 2qyoA1 GLN 304 H 0.01 0.11 -0.15 -0.55 8.47 7.89 2qyoA1 GLN 304 HA 0.02 0.11 0.44 -0.75 4.36 4.18 2qyoA1 GLN 304 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 2qyoA1 GLN 304 HB3 0.00 0.07 -0.01 -0.04 2.02 2.04 2qyoA1 GLN 304 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 2qyoA1 GLN 304 HG3 0.01 -0.06 0.04 -0.04 2.39 2.33 2qyoA1 GLN 304 HE21 -0.04 0.05 0.01 -0.04 6.97 6.95 2qyoA1 GLN 304 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2qyoA1 LEU 305 H 0.02 0.16 -0.34 -0.55 8.37 7.66 2qyoA1 LEU 305 HA 0.02 0.11 0.52 -0.75 4.35 4.26 2qyoA1 LEU 305 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2qyoA1 LEU 305 HB3 0.03 0.07 0.13 -0.04 1.64 1.83 2qyoA1 LEU 305 HG 0.04 -0.04 -0.17 -0.04 1.64 1.43 2qyoA1 LEU 305 HD13 0.03 0.02 0.12 -0.04 0.93 1.07 2qyoA1 LEU 305 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 2qyoA1 THR 306 H 0.03 0.58 -0.09 -0.55 8.28 8.26 2qyoA1 THR 306 HA 0.04 -0.04 0.38 -0.75 4.39 4.02 2qyoA1 THR 306 HB 0.03 0.15 0.11 -0.04 4.32 4.57 2qyoA1 THR 306 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.07 2qyoA1 GLN 307 H 0.03 0.44 -0.35 -0.55 8.47 8.04 2qyoA1 GLN 307 HA 0.03 0.01 0.32 -0.75 4.36 3.97 2qyoA1 GLN 307 HB2 0.03 0.06 0.12 -0.04 2.15 2.31 2qyoA1 GLN 307 HB3 0.03 0.16 0.13 -0.04 2.02 2.30 2qyoA1 GLN 307 HG2 0.03 -0.03 -0.24 -0.04 2.40 2.12 2qyoA1 GLN 307 HG3 0.03 -0.02 0.02 -0.04 2.39 2.37 2qyoA1 GLN 307 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 2qyoA1 GLN 307 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2qyoA1 ILE 308 H 0.03 0.40 -0.14 -0.55 8.25 8.00 2qyoA1 ILE 308 HA 0.03 0.05 0.50 -0.75 4.18 4.01 2qyoA1 ILE 308 HB 0.03 0.05 0.12 -0.04 1.89 2.05 2qyoA1 ILE 308 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 2qyoA1 ILE 308 HG13 0.04 -0.04 -0.13 -0.04 1.21 1.03 2qyoA1 ILE 308 HG23 0.03 0.04 0.08 -0.04 0.93 1.04 2qyoA1 ILE 308 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 2qyoA1 LYS 309 H 0.04 0.53 -0.15 -0.55 8.42 8.29 2qyoA1 LYS 309 HA 0.06 0.02 0.42 -0.75 4.32 4.07 2qyoA1 LYS 309 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 2qyoA1 LYS 309 HB3 0.07 -0.10 -0.04 -0.04 1.79 1.67 2qyoA1 LYS 309 HG2 0.07 -0.01 0.03 -0.04 1.46 1.51 2qyoA1 LYS 309 HG3 0.05 0.18 0.07 -0.04 1.46 1.72 2qyoA1 LYS 309 HD2 0.06 -0.11 -0.05 -0.04 1.69 1.55 2qyoA1 LYS 309 HD3 0.09 -0.07 -0.15 -0.04 1.68 1.50 2qyoA1 LYS 309 HE2 0.08 0.09 -0.00 -0.04 2.99 3.12 2qyoA1 LYS 309 HE3 0.06 0.03 -0.01 -0.04 2.99 3.02 2qyoA1 LEU 310 H 0.04 0.70 -0.13 -0.55 8.37 8.44 2qyoA1 LEU 310 HA 0.04 -0.02 0.40 -0.75 4.35 4.01 2qyoA1 LEU 310 HB2 0.03 0.19 0.15 -0.04 1.64 1.98 2qyoA1 LEU 310 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 2qyoA1 LEU 310 HG 0.03 -0.00 0.00 -0.04 1.64 1.63 2qyoA1 LEU 310 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2qyoA1 LEU 310 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 2qyoA1 LEU 311 H 0.03 0.54 -0.18 -0.55 8.37 8.22 2qyoA1 LEU 311 HA 0.03 0.02 0.45 -0.75 4.35 4.10 2qyoA1 LEU 311 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 2qyoA1 LEU 311 HB3 0.03 0.12 0.27 -0.04 1.64 2.01 2qyoA1 LEU 311 HG 0.00 -0.02 -0.15 -0.04 1.64 1.43 2qyoA1 LEU 311 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2qyoA1 LEU 311 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2qyoA1 MET 312 H 0.04 0.71 -0.11 -0.55 8.47 8.57 2qyoA1 MET 312 HA 0.04 -0.02 0.35 -0.75 4.52 4.14 2qyoA1 MET 312 HB2 0.06 0.20 0.18 -0.04 2.15 2.55 2qyoA1 MET 312 HB3 0.07 -0.01 -0.07 -0.04 2.03 1.98 2qyoA1 MET 312 HG2 0.08 -0.04 -0.02 -0.04 2.63 2.61 2qyoA1 MET 312 HG3 0.07 -0.06 0.05 -0.04 2.56 2.57 2qyoA1 MET 312 HE3 0.06 -0.01 -0.08 -0.04 2.10 2.03 2qyoA1 ASN 313 H 0.05 0.47 -0.32 -0.55 8.53 8.18 2qyoA1 ASN 313 HA 0.05 -0.06 0.45 -0.75 4.76 4.44 2qyoA1 ASN 313 HB2 0.04 0.03 0.10 -0.04 2.88 3.02 2qyoA1 ASN 313 HB3 0.04 0.14 0.10 -0.04 2.79 3.03 2qyoA1 ASN 313 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 2qyoA1 ASN 313 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2qyoA1 VAL 314 H 0.05 0.44 -0.23 -0.55 8.24 7.95 2qyoA1 VAL 314 HA 0.09 0.04 0.47 -0.75 4.13 3.98 2qyoA1 VAL 314 HB 0.05 0.21 0.26 -0.04 2.12 2.61 2qyoA1 VAL 314 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.91 2qyoA1 VAL 314 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 2qyoA1 THR 315 H 0.05 0.52 0.03 -0.55 8.28 8.33 2qyoA1 THR 315 HA 0.15 0.04 0.38 -0.75 4.39 4.21 2qyoA1 THR 315 HB 0.10 -0.03 -0.01 -0.04 4.32 4.34 2qyoA1 THR 315 HG23 -0.04 0.03 0.01 -0.04 1.22 1.18 2qyoA1 ILE 316 H 0.05 0.71 -0.12 -0.55 8.25 8.34 2qyoA1 ILE 316 HA 0.03 0.02 0.37 -0.75 4.18 3.85 2qyoA1 ILE 316 HB 0.02 0.03 0.05 -0.04 1.89 1.95 2qyoA1 ILE 316 HG12 -0.09 -0.08 -0.06 -0.04 1.49 1.22 2qyoA1 ILE 316 HG13 -0.08 -0.01 0.01 -0.04 1.21 1.09 2qyoA1 ILE 316 HG23 0.02 0.05 -0.29 -0.04 0.93 0.66 2qyoA1 ILE 316 HD13 -0.32 -0.01 -0.14 -0.04 0.88 0.38 2qyoA1 SER 317 H 0.06 0.41 -0.46 -0.55 8.46 7.93 2qyoA1 SER 317 HA 0.07 0.24 0.48 -0.75 4.49 4.52 2qyoA1 SER 317 HB2 0.15 -0.07 0.16 -0.04 3.95 4.15 2qyoA1 SER 317 HB3 0.10 0.22 0.25 -0.04 3.93 4.47 2qyoA1 CYS 318 H -0.05 0.44 -0.44 -0.55 8.50 7.91 2qyoA1 CYS 318 HA -0.58 0.07 0.49 -0.75 4.58 3.81 2qyoA1 CYS 318 HB2 -0.29 0.32 0.18 -0.04 2.97 3.14 2qyoA1 CYS 318 HB3 -0.98 -0.20 0.17 -0.04 2.97 1.91 2qyoA1 VAL 319 H -0.02 0.54 -0.48 -0.55 8.24 7.73 2qyoA1 VAL 319 HA -0.00 0.02 0.93 -0.75 4.13 4.33 2qyoA1 VAL 319 HB 0.06 -0.05 0.22 -0.04 2.12 2.30 2qyoA1 VAL 319 HG13 0.19 -0.03 -0.06 -0.04 0.97 1.03 2qyoA1 VAL 319 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2qyoA1 ASN 320 H 0.08 0.46 -0.22 -0.55 8.53 8.30 2qyoA1 ASN 320 HA 0.06 0.11 0.36 -0.75 4.76 4.54 2qyoA1 ASN 320 HB2 -0.01 0.10 -0.15 -0.04 2.88 2.78 2qyoA1 ASN 320 HB3 -0.02 -0.05 0.24 -0.04 2.79 2.92 2qyoA1 ASN 320 HD21 0.05 0.47 -0.05 -0.04 7.03 7.46 2qyoA1 ASN 320 HD22 0.01 -0.11 -0.04 -0.04 7.74 7.56 2qyoA1 GLY 321 H -0.01 0.37 -0.13 -0.55 8.43 8.12 2qyoA1 GLY 321 HA2 -0.08 0.24 0.82 -0.51 4.01 4.48 2qyoA1 GLY 321 HA3 -0.12 -0.09 0.20 -0.51 4.01 3.49 2qyoA1 LYS 322 H -0.01 0.69 0.24 -0.55 8.42 8.78 2qyoA1 LYS 322 HA 0.00 0.08 0.67 -0.75 4.32 4.32 2qyoA1 LYS 322 HB2 -0.01 0.09 -0.29 -0.04 1.87 1.62 2qyoA1 LYS 322 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.73 2qyoA1 LYS 322 HG2 -0.08 0.05 -0.38 -0.04 1.46 1.00 2qyoA1 LYS 322 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 2qyoA1 LYS 322 HD2 -0.05 -0.00 -0.07 -0.04 1.69 1.53 2qyoA1 LYS 322 HD3 -0.10 -0.03 -0.12 -0.04 1.68 1.38 2qyoA1 LYS 322 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 2qyoA1 LYS 322 HE3 -0.09 -0.07 -0.03 -0.04 2.99 2.75 2qyoA1 GLU 323 H 0.02 0.19 0.15 -0.55 8.60 8.41 2qyoA1 GLU 323 HA 0.11 0.10 0.79 -0.75 4.29 4.54 2qyoA1 GLU 323 HB2 0.05 -0.01 0.04 -0.04 2.09 2.14 2qyoA1 GLU 323 HB3 0.11 -0.01 -0.02 -0.04 1.99 2.03 2qyoA1 GLU 323 HG2 0.08 0.03 -0.13 -0.04 2.34 2.28 2qyoA1 GLU 323 HG3 0.11 0.02 -0.14 -0.04 2.34 2.28 2qyoA1 ARG 324 H -0.01 0.26 0.14 -0.55 8.46 8.30 2qyoA1 ARG 324 HA -0.22 0.19 1.00 -0.75 4.34 4.55 2qyoA1 ARG 324 HB2 -1.82 0.03 -0.00 -0.04 1.90 0.07 2qyoA1 ARG 324 HB3 -0.90 -0.05 -0.01 -0.04 1.80 0.80 2qyoA1 ARG 324 HG2 -0.43 0.03 -0.23 -0.04 1.67 1.00 2qyoA1 ARG 324 HG3 -0.51 0.04 -0.39 -0.04 1.67 0.76 2qyoA1 ARG 324 HD2 -1.56 0.00 -0.14 -0.04 3.22 1.48 2qyoA1 ARG 324 HD3 -1.02 -0.04 -0.21 -0.04 3.22 1.91 2qyoA1 ASN 325 H -0.14 0.12 0.18 -0.55 8.53 8.14 2qyoA1 ASN 325 HA 0.09 0.11 0.89 -0.75 4.76 5.09 2qyoA1 ASN 325 HB2 0.04 0.05 0.13 -0.04 2.88 3.06 2qyoA1 ASN 325 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2qyoA1 ASN 325 HD21 -0.03 0.06 0.02 -0.04 7.03 7.04 2qyoA1 ASN 325 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2qyoA1 GLU 326 H 0.12 0.56 0.29 -0.55 8.60 9.03 2qyoA1 GLU 326 HA 0.29 0.09 0.31 -0.75 4.29 4.23 2qyoA1 GLU 326 HB2 0.15 0.06 0.09 -0.04 2.09 2.35 2qyoA1 GLU 326 HB3 0.12 -0.05 0.11 -0.04 1.99 2.13 2qyoA1 GLU 326 HG2 0.19 0.01 -0.19 -0.04 2.34 2.31 2qyoA1 GLU 326 HG3 0.17 0.01 0.01 -0.04 2.34 2.48 2qyoA1 GLU 327 H 0.04 0.08 -0.15 -0.55 8.60 8.02 2qyoA1 GLU 327 HA 0.03 0.13 0.41 -0.75 4.29 4.10 2qyoA1 GLU 327 HB2 0.02 -0.01 0.09 -0.04 2.09 2.16 2qyoA1 GLU 327 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2qyoA1 GLU 327 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 2qyoA1 GLU 327 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 2qyoA1 GLU 328 H -0.09 0.06 -0.22 -0.55 8.60 7.81 2qyoA1 GLU 328 HA -0.14 0.07 0.39 -0.75 4.29 3.86 2qyoA1 GLU 328 HB2 -0.30 0.04 0.16 -0.04 2.09 1.95 2qyoA1 GLU 328 HB3 -0.36 0.06 -0.01 -0.04 1.99 1.63 2qyoA1 GLU 328 HG2 -0.14 0.07 0.04 -0.04 2.34 2.27 2qyoA1 GLU 328 HG3 -0.11 -0.07 0.04 -0.04 2.34 2.17 2qyoA1 TRP 329 H -0.13 0.40 -0.26 -0.55 7.97 7.44 2qyoA1 TRP 329 HA -0.52 0.03 0.33 -0.75 4.62 3.70 2qyoA1 TRP 329 HB2 -0.38 0.09 0.07 -0.04 3.23 2.98 2qyoA1 TRP 329 HB3 -0.88 0.01 -0.11 -0.04 3.23 2.22 2qyoA1 TRP 329 HD1 -0.08 -0.10 -0.40 -0.04 7.22 6.61 2qyoA1 TRP 329 HE1 -0.01 0.38 0.15 -0.04 10.20 10.68 2qyoA1 TRP 329 HE3 -0.34 -0.00 -0.05 -0.04 7.59 7.15 2qyoA1 TRP 329 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.38 2qyoA1 TRP 329 HZ3 0.04 0.00 -0.09 -0.04 7.13 7.04 2qyoA1 TRP 329 HH2 0.04 -0.12 -0.12 -0.04 7.19 6.96 2qyoA1 LYS 330 H -0.18 0.57 -0.13 -0.55 8.42 8.13 2qyoA1 LYS 330 HA -0.26 0.01 0.30 -0.75 4.32 3.62 2qyoA1 LYS 330 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2qyoA1 LYS 330 HB3 -0.01 0.12 0.16 -0.04 1.79 2.02 2qyoA1 LYS 330 HG2 0.11 0.00 -0.19 -0.04 1.46 1.35 2qyoA1 LYS 330 HG3 0.31 0.00 -0.01 -0.04 1.46 1.73 2qyoA1 LYS 330 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.68 2qyoA1 LYS 330 HD3 0.15 0.03 -0.04 -0.04 1.68 1.78 2qyoA1 LYS 330 HE2 0.31 0.02 -0.03 -0.04 2.99 3.25 2qyoA1 LYS 330 HE3 0.16 -0.03 -0.05 -0.04 2.99 3.02 2qyoA1 LYS 331 H -0.11 0.51 -0.23 -0.55 8.42 8.04 2qyoA1 LYS 331 HA -0.00 0.02 0.38 -0.75 4.32 3.97 2qyoA1 LYS 331 HB2 -0.09 0.10 0.19 -0.04 1.87 2.03 2qyoA1 LYS 331 HB3 -0.05 -0.02 -0.06 -0.04 1.79 1.62 2qyoA1 LYS 331 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.34 2qyoA1 LYS 331 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2qyoA1 LYS 331 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2qyoA1 LYS 331 HD3 -0.04 0.10 -0.09 -0.04 1.68 1.61 2qyoA1 LYS 331 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2qyoA1 LYS 331 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 2qyoA1 LEU 332 H -0.18 0.45 -0.15 -0.55 8.37 7.95 2qyoA1 LEU 332 HA 0.02 -0.02 0.34 -0.75 4.35 3.93 2qyoA1 LEU 332 HB2 -0.20 0.16 0.13 -0.04 1.64 1.69 2qyoA1 LEU 332 HB3 0.08 -0.05 -0.07 -0.04 1.64 1.55 2qyoA1 LEU 332 HG -0.20 0.23 0.08 -0.04 1.64 1.71 2qyoA1 LEU 332 HD13 -0.19 -0.03 -0.08 -0.04 0.93 0.59 2qyoA1 LEU 332 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 2qyoA1 PHE 333 H -0.27 0.54 -0.17 -0.55 8.34 7.89 2qyoA1 PHE 333 HA 0.10 0.01 0.28 -0.75 4.62 4.26 2qyoA1 PHE 333 HB2 0.03 0.09 0.02 -0.04 3.15 3.26 2qyoA1 PHE 333 HB3 0.04 -0.01 -0.12 -0.04 3.06 2.93 2qyoA1 PHE 333 HD2 -0.26 -0.02 -0.18 -0.04 7.28 6.77 2qyoA1 PHE 333 HE2 -0.36 -0.05 -0.16 -0.04 7.38 6.77 2qyoA1 PHE 333 HZ -0.52 -0.05 -0.14 -0.04 7.32 6.56 2qyoA1 ILE 334 H 0.18 0.56 -0.14 -0.55 8.25 8.30 2qyoA1 ILE 334 HA 0.19 0.16 0.40 -0.75 4.18 4.18 2qyoA1 ILE 334 HB 0.09 0.04 0.16 -0.04 1.89 2.14 2qyoA1 ILE 334 HG12 0.16 0.04 0.01 -0.04 1.49 1.66 2qyoA1 ILE 334 HG13 0.16 0.23 0.08 -0.04 1.21 1.64 2qyoA1 ILE 334 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 2qyoA1 ILE 334 HD13 0.09 -0.05 -0.05 -0.04 0.88 0.83 2qyoA1 GLU 335 H 0.10 0.60 -0.06 -0.55 8.60 8.69 2qyoA1 GLU 335 HA 0.07 0.01 0.40 -0.75 4.29 4.01 2qyoA1 GLU 335 HB2 0.07 0.09 0.13 -0.04 2.09 2.34 2qyoA1 GLU 335 HB3 0.06 -0.06 -0.01 -0.04 1.99 1.94 2qyoA1 GLU 335 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2qyoA1 GLU 335 HG3 0.03 0.01 -0.02 -0.04 2.34 2.31 2qyoA1 ALA 336 H 0.22 0.42 -0.39 -0.55 8.40 8.10 2qyoA1 ALA 336 HA 0.10 0.04 0.51 -0.75 4.34 4.24 2qyoA1 ALA 336 HB3 0.40 -0.03 0.00 -0.04 1.41 1.74 2qyoA1 GLY 337 H 0.13 0.43 -0.44 -0.55 8.43 8.00 2qyoA1 GLY 337 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 2qyoA1 GLY 337 HA3 -0.07 0.05 0.55 -0.51 4.01 4.02 2qyoA1 PHE 338 H 0.33 0.42 0.01 -0.55 8.34 8.54 2qyoA1 PHE 338 HA 0.03 0.15 0.67 -0.75 4.62 4.71 2qyoA1 PHE 338 HB2 0.09 -0.03 -0.08 -0.04 3.15 3.08 2qyoA1 PHE 338 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 2qyoA1 PHE 338 HD2 0.01 0.01 -0.45 -0.04 7.28 6.81 2qyoA1 PHE 338 HE2 -0.05 -0.03 -0.19 -0.04 7.38 7.08 2qyoA1 PHE 338 HZ -0.07 -0.00 -0.07 -0.04 7.32 7.13 2qyoA1 GLN 339 H 0.21 0.49 0.45 -0.55 8.47 9.08 2qyoA1 GLN 339 HA 0.11 0.11 0.70 -0.75 4.36 4.53 2qyoA1 GLN 339 HB2 0.06 0.12 0.07 -0.04 2.15 2.36 2qyoA1 GLN 339 HB3 0.11 -0.02 0.11 -0.04 2.02 2.18 2qyoA1 GLN 339 HG2 0.04 -0.05 -0.25 -0.04 2.40 2.10 2qyoA1 GLN 339 HG3 0.04 -0.03 0.03 -0.04 2.39 2.40 2qyoA1 GLN 339 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2qyoA1 GLN 339 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2qyoA1 ASP 340 H 0.24 0.42 0.28 -0.55 8.40 8.79 2qyoA1 ASP 340 HA 0.20 0.10 0.50 -0.75 4.63 4.68 2qyoA1 ASP 340 HB2 0.04 0.11 -0.30 -0.04 2.71 2.52 2qyoA1 ASP 340 HB3 0.05 -0.03 -0.07 -0.04 2.70 2.62 2qyoA1 TYR 341 H -0.06 0.27 0.24 -0.55 8.29 8.19 2qyoA1 TYR 341 HA 0.02 0.29 0.92 -0.75 4.56 5.03 2qyoA1 TYR 341 HB2 -0.19 0.04 0.05 -0.04 3.06 2.92 2qyoA1 TYR 341 HB3 -0.15 0.01 -0.24 -0.04 2.98 2.55 2qyoA1 TYR 341 HD2 0.16 0.01 -0.26 -0.04 7.15 7.02 2qyoA1 TYR 341 HE2 0.12 -0.02 -0.08 -0.04 6.85 6.84 2qyoA1 LYS 342 H 0.09 0.64 0.38 -0.55 8.42 8.98 2qyoA1 LYS 342 HA -0.05 0.10 0.82 -0.75 4.32 4.45 2qyoA1 LYS 342 HB2 0.10 0.05 -0.09 -0.04 1.87 1.89 2qyoA1 LYS 342 HB3 0.10 -0.02 0.08 -0.04 1.79 1.91 2qyoA1 LYS 342 HG2 0.02 0.05 -0.24 -0.04 1.46 1.24 2qyoA1 LYS 342 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.49 2qyoA1 LYS 342 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2qyoA1 LYS 342 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.58 2qyoA1 LYS 342 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2qyoA1 LYS 342 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2qyoA1 ILE 343 H 0.06 0.18 0.18 -0.55 8.25 8.12 2qyoA1 ILE 343 HA 0.02 0.29 1.17 -0.75 4.18 4.91 2qyoA1 ILE 343 HB 0.10 -0.03 0.08 -0.04 1.89 2.00 2qyoA1 ILE 343 HG12 0.09 0.05 -0.16 -0.04 1.49 1.44 2qyoA1 ILE 343 HG13 0.39 -0.05 -0.18 -0.04 1.21 1.33 2qyoA1 ILE 343 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 2qyoA1 ILE 343 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.89 2qyoA1 SER 344 H 0.00 0.81 0.42 -0.55 8.46 9.14 2qyoA1 SER 344 HA 0.03 0.18 0.90 -0.75 4.49 4.84 2qyoA1 SER 344 HB2 0.03 -0.01 0.02 -0.04 3.95 3.95 2qyoA1 SER 344 HB3 0.04 0.07 0.12 -0.04 3.93 4.11 2qyoA1 PRO 345 HA 0.08 -0.00 0.64 -0.51 4.44 4.64 2qyoA1 PRO 345 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 2qyoA1 PRO 345 HB3 0.04 0.05 -0.01 -0.04 2.02 2.06 2qyoA1 PRO 345 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 2qyoA1 PRO 345 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2qyoA1 PRO 345 HD2 0.04 0.12 -0.01 -0.04 3.68 3.78 2qyoA1 PRO 345 HD3 0.05 0.11 -0.21 -0.04 3.65 3.55 2qyoA1 PHE 346 H 0.17 0.33 0.36 -0.55 8.34 8.65 2qyoA1 PHE 346 HA 0.03 0.28 0.94 -0.75 4.62 5.12 2qyoA1 PHE 346 HB2 0.01 -0.06 -0.41 -0.04 3.15 2.65 2qyoA1 PHE 346 HB3 0.02 -0.11 -0.19 -0.04 3.06 2.74 2qyoA1 PHE 346 HD2 0.04 -0.01 -0.14 -0.04 7.28 7.13 2qyoA1 PHE 346 HE2 0.09 -0.00 -0.16 -0.04 7.38 7.26 2qyoA1 PHE 346 HZ 0.05 0.06 -0.10 -0.04 7.32 7.29 2qyoA1 THR 347 H 0.18 0.54 0.27 -0.55 8.28 8.72 2qyoA1 THR 347 HA -0.10 0.34 0.91 -0.75 4.39 4.79 2qyoA1 THR 347 HB 0.01 -0.07 0.21 -0.04 4.32 4.43 2qyoA1 THR 347 HG23 0.00 0.05 -0.17 -0.04 1.22 1.06 2qyoA1 GLY 348 H 0.01 0.17 0.14 -0.55 8.43 8.20 2qyoA1 GLY 348 HA2 0.02 0.15 0.49 -0.51 4.01 4.16 2qyoA1 GLY 348 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 2qyoA1 LEU 349 H 0.06 -0.12 -0.20 -0.55 8.37 7.57 2qyoA1 LEU 349 HA 0.06 0.24 0.89 -0.75 4.35 4.79 2qyoA1 LEU 349 HB2 0.08 -0.02 -0.02 -0.04 1.64 1.63 2qyoA1 LEU 349 HB3 0.08 -0.00 -0.03 -0.04 1.64 1.65 2qyoA1 LEU 349 HG 0.04 -0.10 -0.34 -0.04 1.64 1.20 2qyoA1 LEU 349 HD13 0.05 0.01 -0.07 -0.04 0.93 0.89 2qyoA1 LEU 349 HD23 0.05 0.04 -0.08 -0.04 0.89 0.86 2qyoA1 MET 350 H 0.12 -0.09 -0.02 -0.55 8.47 7.93 2qyoA1 MET 350 HA 0.10 0.17 0.72 -0.75 4.52 4.75 2qyoA1 MET 350 HB2 0.22 -0.05 -0.02 -0.04 2.15 2.26 2qyoA1 MET 350 HB3 0.09 0.12 -0.12 -0.04 2.03 2.08 2qyoA1 MET 350 HG2 0.11 -0.01 -0.23 -0.04 2.63 2.46 2qyoA1 MET 350 HG3 0.12 -0.05 -0.16 -0.04 2.56 2.43 2qyoA1 MET 350 HE3 0.17 0.01 -0.10 -0.04 2.10 2.13 2qyoA1 SER 351 H 0.04 0.64 0.24 -0.55 8.46 8.84 2qyoA1 SER 351 HA 0.11 -0.01 1.02 -0.75 4.49 4.86 2qyoA1 SER 351 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 2qyoA1 SER 351 HB3 0.02 0.19 0.09 -0.04 3.93 4.18 2qyoA1 LEU 352 H 0.03 0.97 0.28 -0.55 8.37 9.11 2qyoA1 LEU 352 HA -0.17 0.18 1.06 -0.75 4.35 4.67 2qyoA1 LEU 352 HB2 0.03 -0.02 -0.15 -0.04 1.64 1.46 2qyoA1 LEU 352 HB3 0.03 0.01 0.00 -0.04 1.64 1.64 2qyoA1 LEU 352 HG -0.18 -0.03 -0.11 -0.04 1.64 1.28 2qyoA1 LEU 352 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 2qyoA1 LEU 352 HD23 -0.16 0.01 -0.41 -0.04 0.89 0.28 2qyoA1 ILE 353 H -0.23 0.90 0.40 -0.55 8.25 8.76 2qyoA1 ILE 353 HA -0.12 0.32 1.27 -0.75 4.18 4.89 2qyoA1 ILE 353 HB -0.36 -0.08 0.16 -0.04 1.89 1.56 2qyoA1 ILE 353 HG12 -0.19 -0.01 -0.16 -0.04 1.49 1.08 2qyoA1 ILE 353 HG13 -0.31 -0.00 -0.25 -0.04 1.21 0.61 2qyoA1 ILE 353 HG23 -0.15 0.00 -0.23 -0.04 0.93 0.51 2qyoA1 ILE 353 HD13 -0.87 -0.02 -0.15 -0.04 0.88 -0.20 2qyoA1 GLU 354 H -0.15 0.71 0.40 -0.55 8.60 9.01 2qyoA1 GLU 354 HA -0.39 0.23 0.97 -0.75 4.29 4.34 2qyoA1 GLU 354 HB2 -0.18 -0.05 0.18 -0.04 2.09 2.01 2qyoA1 GLU 354 HB3 -0.62 0.05 -0.02 -0.04 1.99 1.36 2qyoA1 GLU 354 HG2 -0.31 0.06 -0.06 -0.04 2.34 1.99 2qyoA1 GLU 354 HG3 -0.22 -0.08 -0.19 -0.04 2.34 1.81 2qyoA1 ILE 355 H -0.55 0.86 0.40 -0.55 8.25 8.42 2qyoA1 ILE 355 HA -0.47 0.16 1.11 -0.75 4.18 4.24 2qyoA1 ILE 355 HB -0.92 -0.06 0.12 -0.04 1.89 0.99 2qyoA1 ILE 355 HG12 -1.33 -0.05 -0.24 -0.04 1.49 -0.17 2qyoA1 ILE 355 HG13 -0.68 0.13 -0.17 -0.04 1.21 0.45 2qyoA1 ILE 355 HG23 -1.31 0.00 -0.09 -0.04 0.93 -0.51 2qyoA1 ILE 355 HD13 -0.90 -0.03 -0.14 -0.04 0.88 -0.23 2qyoA1 TYR 356 H 0.09 0.75 0.34 -0.55 8.29 8.92 2qyoA1 TYR 356 HA 0.05 0.31 1.06 -0.75 4.56 5.23 2qyoA1 TYR 356 HB2 0.02 -0.12 0.10 -0.04 3.06 3.02 2qyoA1 TYR 356 HB3 0.01 0.09 0.03 -0.04 2.98 3.07 2qyoA1 TYR 356 HD2 -0.04 0.08 -0.23 -0.04 7.15 6.92 2qyoA1 TYR 356 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.56 2qyoA1 PRO 357 HA -0.05 0.09 0.37 -0.51 4.44 4.33 2qyoA1 PRO 357 HB2 -0.09 0.07 0.07 -0.04 2.28 2.29 2qyoA1 PRO 357 HB3 -0.15 0.01 0.02 -0.04 2.02 1.86 2qyoA1 PRO 357 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 2qyoA1 PRO 357 HG3 0.02 0.09 -0.05 -0.04 2.03 2.06 2qyoA1 PRO 357 HD2 0.15 0.23 0.34 -0.04 3.68 4.36 2qyoA1 PRO 357 HD3 0.16 0.08 0.21 -0.04 3.65 4.05