============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 14 1.040 24.693 18.984 29.102 -99.200 -91.000 TRP6 14 1.020 26.403 19.272 30.697 -99.200 -91.000 PHE 26 1.000 10.264 20.495 17.246 -99.200 -91.000 PHE 35 1.000 29.204 28.261 13.265 -99.200 -91.000 TYR 36 0.840 28.577 21.525 12.640 -99.200 -91.000 HIS 42 0.900 11.735 10.983 17.654 -99.200 -91.000 TYR 45 0.840 9.607 12.647 9.805 -99.200 -91.000 PHE 50 1.000 13.859 22.068 13.262 -99.200 -91.000 HIS 69 0.900 22.295 31.323 18.262 -99.200 -91.000 HIS 77 0.900 22.468 7.288 10.245 -99.200 -91.000 PHE 80 1.000 13.652 8.048 12.473 -99.200 -91.000 TYR 85 0.840 10.760 6.674 16.775 -99.200 -91.000 PHE 87 1.000 21.028 2.471 11.572 -99.200 -91.000 PHE 100 1.000 30.222 27.489 23.543 -99.200 -91.000 TRP 114 1.040 38.050 6.416 28.443 -99.200 -91.000 TRP6 114 1.020 36.747 8.340 28.829 -99.200 -91.000 PHE 130 1.000 13.505 23.547 29.085 -99.200 -91.000 HIS 134 0.900 3.343 13.172 37.587 -99.200 -91.000 TYR 150 0.840 25.307 3.917 31.053 -99.200 -91.000 PHE 162 1.000 6.750 -1.823 19.628 -99.200 -91.000 PHE 169 1.000 22.327 4.247 26.201 -99.200 -91.000 TYR 173 0.840 15.689 4.946 38.622 -99.200 -91.000 HIS 189 0.900 22.562 8.383 29.458 -99.200 -91.000 PHE 193 1.000 36.569 8.727 33.856 -99.200 -91.000 TYR 197 0.840 28.341 16.320 33.971 -99.200 -91.000 PHE 198 1.000 34.210 12.452 28.533 -99.200 -91.000 TRP 205 1.040 12.501 3.896 20.610 -99.200 -91.000 TRP6 205 1.020 11.757 1.859 21.535 -99.200 -91.000 TYR 215 0.840 14.520 -1.646 32.615 -99.200 -91.000 TYR 218 0.840 17.753 7.412 27.648 -99.200 -91.000 PHE 224 1.000 24.082 6.152 15.546 -99.200 -91.000 TRP 227 1.040 25.802 10.104 10.395 -99.200 -91.000 TRP6 227 1.020 24.374 11.312 11.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faxA1 ILE 16 HA 0.02 -0.21 0.12 -0.75 4.18 3.36 1faxA1 ILE 16 HB -0.04 -0.09 -0.08 -0.04 1.89 1.64 1faxA1 ILE 16 HG12 -0.02 0.15 0.02 -0.04 1.49 1.60 1faxA1 ILE 16 HG13 -0.03 0.09 -0.09 -0.04 1.21 1.13 1faxA1 ILE 16 HG23 0.02 -0.02 -0.54 -0.04 0.93 0.34 1faxA1 ILE 16 HD13 0.05 -0.05 -0.20 -0.04 0.88 0.63 1faxA1 VAL 17 H 0.02 0.55 0.09 -0.55 8.24 8.35 1faxA1 VAL 17 HA -0.11 0.26 0.51 -0.75 4.13 4.05 1faxA1 VAL 17 HB 0.03 -0.18 -0.00 -0.04 2.12 1.93 1faxA1 VAL 17 HG13 0.04 0.07 -0.16 -0.04 0.97 0.88 1faxA1 VAL 17 HG23 0.04 -0.02 -0.39 -0.04 0.95 0.54 1faxA1 GLY 18 H -0.13 0.27 0.25 -0.55 8.43 8.27 1faxA1 GLY 18 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 1faxA1 GLY 18 HA3 -0.03 0.08 0.30 -0.51 4.01 3.84 1faxA1 GLY 19 H -0.05 0.11 -0.06 -0.55 8.43 7.89 1faxA1 GLY 19 HA2 0.00 0.12 0.76 -0.51 4.01 4.38 1faxA1 GLY 19 HA3 -0.02 0.05 0.20 -0.51 4.01 3.73 1faxA1 GLN 20 H -0.01 0.78 0.39 -0.55 8.47 9.07 1faxA1 GLN 20 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1faxA1 GLN 20 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 1faxA1 GLN 20 HA -0.02 0.13 0.69 -0.75 4.36 4.40 1faxA1 GLN 20 HB2 -0.01 0.01 0.00 -0.04 2.15 2.11 1faxA1 GLN 20 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1faxA1 GLN 20 HG2 -0.00 -0.00 -0.00 -0.04 2.40 2.35 1faxA1 GLN 20 HG3 -0.00 0.05 -0.37 -0.04 2.39 2.03 1faxA1 GLU 21 H -0.03 0.11 0.12 -0.55 8.60 8.26 1faxA1 GLU 21 HA -0.06 0.20 0.64 -0.75 4.29 4.32 1faxA1 GLU 21 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.96 1faxA1 GLU 21 HB3 -0.05 0.11 -0.14 -0.04 1.99 1.87 1faxA1 GLU 21 HG2 -0.04 0.07 -0.15 -0.04 2.34 2.18 1faxA1 GLU 21 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1faxA1 CYS 22 H -0.10 0.71 0.29 -0.55 8.50 8.85 1faxA1 CYS 22 HA -0.10 0.02 0.56 -0.75 4.58 4.31 1faxA1 CYS 22 HB2 -0.15 0.10 0.21 -0.04 2.97 3.10 1faxA1 CYS 22 HB3 -0.17 -0.08 0.03 -0.04 2.97 2.71 1faxA1 LYS 23 H -0.07 0.23 0.15 -0.55 8.42 8.18 1faxA1 LYS 23 HA -0.05 0.14 0.58 -0.75 4.32 4.24 1faxA1 LYS 23 HB2 -0.04 0.03 0.06 -0.04 1.87 1.87 1faxA1 LYS 23 HB3 -0.04 -0.11 0.16 -0.04 1.79 1.76 1faxA1 LYS 23 HG2 -0.03 0.18 0.04 -0.04 1.46 1.61 1faxA1 LYS 23 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1faxA1 LYS 23 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1faxA1 LYS 23 HD3 -0.04 0.03 -0.21 -0.04 1.68 1.43 1faxA1 LYS 23 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1faxA1 LYS 23 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1faxA1 ASP 24 H -0.04 0.12 0.10 -0.55 8.40 8.03 1faxA1 ASP 24 HA -0.06 0.02 0.25 -0.75 4.63 4.09 1faxA1 ASP 24 HB2 -0.03 -0.02 0.18 -0.04 2.71 2.80 1faxA1 ASP 24 HB3 -0.03 0.03 0.08 -0.04 2.70 2.73 1faxA1 GLY 25 H -0.09 0.20 0.15 -0.55 8.43 8.14 1faxA1 GLY 25 HA2 -0.13 -0.05 0.29 -0.51 4.01 3.62 1faxA1 GLY 25 HA3 -0.09 0.09 0.25 -0.51 4.01 3.75 1faxA1 GLU 26 H -0.15 0.58 -0.43 -0.55 8.60 8.05 1faxA1 GLU 26 HA -0.18 0.08 0.10 -0.75 4.29 3.54 1faxA1 GLU 26 HB2 -0.14 0.10 -0.01 -0.04 2.09 2.00 1faxA1 GLU 26 HB3 -0.15 -0.02 -0.05 -0.04 1.99 1.73 1faxA1 GLU 26 HG2 -0.06 0.02 -0.05 -0.04 2.34 2.20 1faxA1 GLU 26 HG3 -0.07 0.06 -0.25 -0.04 2.34 2.03 1faxA1 CYS 27 H -0.35 0.08 -0.23 -0.55 8.50 7.45 1faxA1 CYS 27 HA -1.20 0.25 0.88 -0.75 4.58 3.76 1faxA1 CYS 27 HB2 -0.34 0.03 0.11 -0.04 2.97 2.73 1faxA1 CYS 27 HB3 -0.46 -0.02 0.09 -0.04 2.97 2.54 1faxA1 PRO 28 HA -0.28 0.24 -0.05 -0.51 4.44 3.84 1faxA1 PRO 28 HB2 -0.14 -0.02 -0.22 -0.04 2.28 1.85 1faxA1 PRO 28 HB3 -0.23 -0.11 -0.05 -0.04 2.02 1.58 1faxA1 PRO 28 HG2 -0.35 0.09 -0.15 -0.04 2.03 1.57 1faxA1 PRO 28 HG3 -0.25 0.06 -0.06 -0.04 2.03 1.74 1faxA1 PRO 28 HD2 -1.94 0.15 -0.14 -0.04 3.68 1.71 1faxA1 PRO 28 HD3 -0.62 0.44 -0.28 -0.04 3.65 3.14 1faxA1 TRP 29 H -1.34 0.06 -0.56 -0.55 7.97 5.58 1faxA1 TRP 29 HE1 -0.10 -0.01 -0.10 -0.04 10.20 9.94 1faxA1 TRP 29 HA -0.01 0.31 0.87 -0.75 4.62 5.03 1faxA1 TRP 29 HB2 -0.01 -0.15 0.20 -0.04 3.23 3.22 1faxA1 TRP 29 HB3 -0.05 0.14 -0.02 -0.04 3.23 3.26 1faxA1 TRP 29 HD1 -0.03 0.00 -0.15 -0.04 7.22 7.00 1faxA1 TRP 29 HE3 -0.13 0.14 -0.29 -0.04 7.59 7.27 1faxA1 TRP 29 HZ2 -0.61 -0.02 -0.06 -0.04 7.44 6.71 1faxA1 TRP 29 HZ3 -0.22 0.02 -0.05 -0.04 7.13 6.83 1faxA1 TRP 29 HH2 -1.38 0.01 -0.03 -0.04 7.19 5.75 1faxA1 GLN 30 H -0.26 0.45 -0.00 -0.55 8.47 8.10 1faxA1 GLN 30 HE21 0.08 0.06 0.14 -0.04 6.97 7.20 1faxA1 GLN 30 HE22 0.12 0.29 0.19 -0.04 7.69 8.24 1faxA1 GLN 30 HA 0.12 0.09 0.64 -0.75 4.36 4.45 1faxA1 GLN 30 HB2 -0.12 -0.04 0.15 -0.04 2.15 2.09 1faxA1 GLN 30 HB3 -0.05 0.04 0.17 -0.04 2.02 2.14 1faxA1 GLN 30 HG2 -0.02 -0.06 -0.06 -0.04 2.40 2.22 1faxA1 GLN 30 HG3 0.17 0.08 -0.26 -0.04 2.39 2.34 1faxA1 ALA 31 H 0.11 0.67 0.49 -0.55 8.40 9.12 1faxA1 ALA 31 HA 0.07 0.23 0.97 -0.75 4.34 4.86 1faxA1 ALA 31 HB3 0.06 -0.04 -0.11 -0.04 1.41 1.28 1faxA1 LEU 32 H 0.01 0.75 0.31 -0.55 8.37 8.89 1faxA1 LEU 32 HA -0.01 0.22 0.95 -0.75 4.35 4.74 1faxA1 LEU 32 HB2 -0.11 0.02 -0.00 -0.04 1.64 1.50 1faxA1 LEU 32 HB3 -0.14 -0.00 0.15 -0.04 1.64 1.61 1faxA1 LEU 32 HG -0.18 -0.05 -0.26 -0.04 1.64 1.11 1faxA1 LEU 32 HD13 -0.08 0.05 0.07 -0.04 0.93 0.93 1faxA1 LEU 32 HD23 -0.59 -0.02 -0.04 -0.04 0.89 0.20 1faxA1 LEU 33 H -0.24 0.79 0.18 -0.55 8.37 8.56 1faxA1 LEU 33 HA -0.15 0.22 1.02 -0.75 4.35 4.68 1faxA1 LEU 33 HB2 -1.05 -0.11 0.02 -0.04 1.64 0.46 1faxA1 LEU 33 HB3 -0.70 0.02 -0.16 -0.04 1.64 0.77 1faxA1 LEU 33 HG -0.27 0.05 -0.50 -0.04 1.64 0.88 1faxA1 LEU 33 HD13 -0.48 -0.02 -0.26 -0.04 0.93 0.14 1faxA1 LEU 33 HD23 -0.10 0.00 -0.35 -0.04 0.89 0.40 1faxA1 ILE 34 H -0.01 0.75 0.28 -0.55 8.25 8.72 1faxA1 ILE 34 HA 0.01 0.16 0.69 -0.75 4.18 4.29 1faxA1 ILE 34 HB 0.03 -0.01 -0.25 -0.04 1.89 1.62 1faxA1 ILE 34 HG12 0.03 0.09 -0.08 -0.04 1.49 1.49 1faxA1 ILE 34 HG13 0.08 -0.10 -0.05 -0.04 1.21 1.11 1faxA1 ILE 34 HG23 -0.07 0.00 -0.22 -0.04 0.93 0.60 1faxA1 ILE 34 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1faxA1 ASN 35 H 0.30 0.71 0.15 -0.55 8.53 9.14 1faxA1 ASN 35 HD21 0.07 -0.04 0.03 -0.04 7.03 7.06 1faxA1 ASN 35 HD22 0.05 0.18 0.10 -0.04 7.74 8.02 1faxA1 ASN 35 HA 0.36 0.21 0.88 -0.75 4.76 5.46 1faxA1 ASN 35 HB2 0.09 -0.05 0.26 -0.04 2.88 3.14 1faxA1 ASN 35 HB3 0.26 0.13 0.14 -0.04 2.79 3.29 1faxA1 GLU 36 H 0.10 0.34 0.21 -0.55 8.60 8.70 1faxA1 GLU 36 HA 0.05 0.09 0.31 -0.75 4.29 3.98 1faxA1 GLU 36 HB2 0.03 -0.05 0.19 -0.04 2.09 2.22 1faxA1 GLU 36 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1faxA1 GLU 36 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1faxA1 GLU 36 HG3 0.03 0.09 0.12 -0.04 2.34 2.54 1faxA1 GLU 37 H 0.05 0.07 -0.26 -0.55 8.60 7.91 1faxA1 GLU 37 HA 0.02 0.16 0.22 -0.75 4.29 3.94 1faxA1 GLU 37 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1faxA1 GLU 37 HB3 0.02 0.05 0.18 -0.04 1.99 2.19 1faxA1 GLU 37 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1faxA1 GLU 37 HG3 0.02 -0.09 -0.01 -0.04 2.34 2.22 1faxA1 ASN 38 H 0.05 0.60 -0.76 -0.55 8.53 7.87 1faxA1 ASN 38 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.92 1faxA1 ASN 38 HD22 0.02 0.10 -0.02 -0.04 7.74 7.80 1faxA1 ASN 38 HA 0.03 0.06 0.16 -0.75 4.76 4.26 1faxA1 ASN 38 HB2 0.01 0.19 -0.16 -0.04 2.88 2.87 1faxA1 ASN 38 HB3 -0.01 -0.04 0.16 -0.04 2.79 2.86 1faxA1 GLU 39 H 0.07 -0.05 -0.53 -0.55 8.60 7.55 1faxA1 GLU 39 HA 0.03 0.12 0.50 -0.75 4.29 4.19 1faxA1 GLU 39 HB2 0.11 -0.09 0.09 -0.04 2.09 2.16 1faxA1 GLU 39 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 1faxA1 GLU 39 HG2 0.04 0.05 -0.04 -0.04 2.34 2.35 1faxA1 GLU 39 HG3 0.05 0.02 -0.15 -0.04 2.34 2.22 1faxA1 GLY 40 H -0.01 0.20 0.22 -0.55 8.43 8.29 1faxA1 GLY 40 HA2 -0.08 0.17 0.65 -0.51 4.01 4.25 1faxA1 GLY 40 HA3 -0.09 0.01 0.36 -0.51 4.01 3.78 1faxA1 PHE 41 H -0.29 0.60 0.43 -0.55 8.34 8.52 1faxA1 PHE 41 HA 0.04 0.13 0.72 -0.75 4.62 4.75 1faxA1 PHE 41 HB2 0.04 -0.05 0.13 -0.04 3.15 3.22 1faxA1 PHE 41 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 1faxA1 PHE 41 HD2 0.00 -0.06 -0.12 -0.04 7.28 7.07 1faxA1 PHE 41 HE2 -0.07 -0.02 -0.38 -0.04 7.38 6.87 1faxA1 PHE 41 HZ -0.91 -0.04 -0.33 -0.04 7.32 6.00 1faxA1 CYS 42 H -0.46 0.25 0.12 -0.55 8.50 7.86 1faxA1 CYS 42 HA -0.02 0.07 0.37 -0.75 4.58 4.24 1faxA1 CYS 42 HB2 -0.56 -0.09 -0.14 -0.04 2.97 2.14 1faxA1 CYS 42 HB3 -0.16 0.17 0.11 -0.04 2.97 3.04 1faxA1 GLY 43 H -0.04 0.70 0.16 -0.55 8.43 8.71 1faxA1 GLY 43 HA2 -0.01 0.17 0.99 -0.51 4.01 4.65 1faxA1 GLY 43 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 1faxA1 GLY 44 H 0.06 0.53 0.30 -0.55 8.43 8.78 1faxA1 GLY 44 HA2 0.04 0.35 0.58 -0.51 4.01 4.47 1faxA1 GLY 44 HA3 0.03 -0.06 0.26 -0.51 4.01 3.73 1faxA1 THR 45 H 0.09 0.73 0.36 -0.55 8.28 8.91 1faxA1 THR 45 HA 0.18 0.34 1.10 -0.75 4.39 5.26 1faxA1 THR 45 HB 0.09 -0.10 0.14 -0.04 4.32 4.41 1faxA1 THR 45 HG23 0.06 0.03 0.00 -0.04 1.22 1.26 1faxA1 ILE 46 H 0.19 0.61 0.30 -0.55 8.25 8.80 1faxA1 ILE 46 HA 0.13 0.03 0.73 -0.75 4.18 4.31 1faxA1 ILE 46 HB 0.18 0.08 0.14 -0.04 1.89 2.24 1faxA1 ILE 46 HG12 0.12 -0.04 -0.08 -0.04 1.49 1.46 1faxA1 ILE 46 HG13 0.14 0.05 -0.05 -0.04 1.21 1.32 1faxA1 ILE 46 HG23 0.22 -0.01 -0.21 -0.04 0.93 0.88 1faxA1 ILE 46 HD13 0.13 0.01 -0.04 -0.04 0.88 0.94 1faxA1 LEU 47 H 0.14 0.51 0.44 -0.55 8.37 8.92 1faxA1 LEU 47 HA 0.07 0.23 1.07 -0.75 4.35 4.96 1faxA1 LEU 47 HB2 0.13 -0.02 0.08 -0.04 1.64 1.79 1faxA1 LEU 47 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 1faxA1 LEU 47 HG 0.11 0.00 -0.09 -0.04 1.64 1.62 1faxA1 LEU 47 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.84 1faxA1 LEU 47 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 1faxA1 SER 48 H 0.18 0.37 0.31 -0.55 8.46 8.78 1faxA1 SER 48 HA 0.21 0.26 0.77 -0.75 4.49 4.97 1faxA1 SER 48 HB2 0.20 -0.01 0.23 -0.04 3.95 4.33 1faxA1 SER 48 HB3 0.16 0.14 -0.14 -0.04 3.93 4.04 1faxA1 GLU 49 H 0.14 0.19 0.18 -0.55 8.60 8.56 1faxA1 GLU 49 HA -0.26 0.20 0.47 -0.75 4.29 3.94 1faxA1 GLU 49 HB2 -0.24 -0.01 0.10 -0.04 2.09 1.90 1faxA1 GLU 49 HB3 -0.63 -0.00 0.12 -0.04 1.99 1.45 1faxA1 GLU 49 HG2 -0.24 0.03 0.07 -0.04 2.34 2.16 1faxA1 GLU 49 HG3 -0.31 0.07 0.07 -0.04 2.34 2.13 1faxA1 PHE 50 H 0.18 -0.14 -0.29 -0.55 8.34 7.54 1faxA1 PHE 50 HA -0.17 0.28 1.00 -0.75 4.62 4.98 1faxA1 PHE 50 HB2 -0.29 -0.02 -0.01 -0.04 3.15 2.79 1faxA1 PHE 50 HB3 -0.50 0.01 0.02 -0.04 3.06 2.55 1faxA1 PHE 50 HD2 -0.07 0.09 -0.13 -0.04 7.28 7.12 1faxA1 PHE 50 HE2 -0.05 0.06 -0.10 -0.04 7.38 7.24 1faxA1 PHE 50 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 1faxA1 TYR 51 H 0.31 -0.12 0.04 -0.55 8.29 7.97 1faxA1 TYR 51 HA 0.07 0.43 1.14 -0.75 4.56 5.44 1faxA1 TYR 51 HB2 0.06 -0.10 0.11 -0.04 3.06 3.09 1faxA1 TYR 51 HB3 0.03 0.04 -0.03 -0.04 2.98 2.98 1faxA1 TYR 51 HD2 0.05 -0.11 -0.10 -0.04 7.15 6.95 1faxA1 TYR 51 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.79 1faxA1 ILE 52 H 0.12 0.76 0.39 -0.55 8.25 8.97 1faxA1 ILE 52 HA 0.11 0.17 0.95 -0.75 4.18 4.66 1faxA1 ILE 52 HB 0.08 -0.04 0.05 -0.04 1.89 1.93 1faxA1 ILE 52 HG12 0.06 -0.02 -0.36 -0.04 1.49 1.13 1faxA1 ILE 52 HG13 0.06 -0.01 -0.18 -0.04 1.21 1.04 1faxA1 ILE 52 HG23 0.06 0.01 -0.31 -0.04 0.93 0.65 1faxA1 ILE 52 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 1faxA1 LEU 53 H 0.10 0.76 0.34 -0.55 8.37 9.02 1faxA1 LEU 53 HA 0.11 0.13 0.96 -0.75 4.35 4.79 1faxA1 LEU 53 HB2 0.10 -0.03 0.06 -0.04 1.64 1.73 1faxA1 LEU 53 HB3 0.10 0.01 0.21 -0.04 1.64 1.92 1faxA1 LEU 53 HG 0.11 0.05 -0.12 -0.04 1.64 1.63 1faxA1 LEU 53 HD13 0.17 -0.00 -0.03 -0.04 0.93 1.03 1faxA1 LEU 53 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 1faxA1 THR 54 H 0.08 0.74 0.44 -0.55 8.28 8.99 1faxA1 THR 54 HA 0.03 0.34 0.66 -0.75 4.39 4.66 1faxA1 THR 54 HB -0.01 0.05 -0.21 -0.04 4.32 4.11 1faxA1 THR 54 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.81 1faxA1 ALA 55 H -0.09 0.26 0.10 -0.55 8.40 8.13 1faxA1 ALA 55 HA -0.09 0.09 0.71 -0.75 4.34 4.29 1faxA1 ALA 55 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 1faxA1 ALA 56 H -0.19 0.13 -0.22 -0.55 8.40 7.58 1faxA1 ALA 56 HA -0.15 0.07 0.09 -0.75 4.34 3.60 1faxA1 ALA 56 HB3 -0.67 0.04 0.05 -0.04 1.41 0.79 1faxA1 HIS 57 H -0.70 0.09 -0.10 -0.55 8.41 7.16 1faxA1 HIS 57 HA 0.12 0.05 0.19 -0.75 4.63 4.23 1faxA1 HIS 57 HB2 0.08 0.02 0.06 -0.04 3.26 3.39 1faxA1 HIS 57 HB3 -0.32 -0.03 0.07 -0.04 3.20 2.88 1faxA1 HIS 57 HD2 0.18 -0.02 -0.19 -0.04 6.97 6.90 1faxA1 HIS 57 HE1 0.24 0.21 0.19 -0.04 7.75 8.35 1faxA1 CYS 58 H -0.53 0.65 -0.18 -0.55 8.50 7.89 1faxA1 CYS 58 HA 0.11 0.02 0.21 -0.75 4.58 4.17 1faxA1 CYS 58 HB2 -0.16 0.01 -0.08 -0.04 2.97 2.70 1faxA1 CYS 58 HB3 0.09 0.00 -0.10 -0.04 2.97 2.92 1faxA1 LEU 59 H -0.00 0.49 -0.53 -0.55 8.37 7.77 1faxA1 LEU 59 HA 0.05 0.01 0.10 -0.75 4.35 3.76 1faxA1 LEU 59 HB2 -0.02 0.20 0.01 -0.04 1.64 1.79 1faxA1 LEU 59 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.56 1faxA1 LEU 59 HG 0.23 -0.00 -0.12 -0.04 1.64 1.70 1faxA1 LEU 59 HD13 -0.03 -0.00 -0.28 -0.04 0.93 0.58 1faxA1 LEU 59 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 1faxA1 TYR 60 H 0.27 0.58 -0.36 -0.55 8.29 8.23 1faxA1 TYR 60 HA 0.04 0.12 0.59 -0.75 4.56 4.56 1faxA1 TYR 60 HB2 0.10 0.13 0.08 -0.04 3.06 3.33 1faxA1 TYR 60 HB3 0.06 -0.06 0.04 -0.04 2.98 2.98 1faxA1 TYR 60 HD2 0.09 0.10 0.04 -0.04 7.15 7.35 1faxA1 TYR 60 HE2 0.18 -0.04 -0.07 -0.04 6.85 6.88 1faxA1 GLN 61 H -0.06 0.61 -0.14 -0.55 8.47 8.34 1faxA1 GLN 61 HE21 0.28 -0.11 0.04 -0.04 6.97 7.14 1faxA1 GLN 61 HE22 0.38 0.15 0.07 -0.04 7.69 8.25 1faxA1 GLN 61 HA -0.05 0.05 0.27 -0.75 4.36 3.88 1faxA1 GLN 61 HB2 -0.32 0.14 0.09 -0.04 2.15 2.02 1faxA1 GLN 61 HB3 -0.21 -0.06 0.18 -0.04 2.02 1.89 1faxA1 GLN 61 HG2 0.12 -0.03 0.05 -0.04 2.40 2.49 1faxA1 GLN 61 HG3 0.10 -0.03 -0.07 -0.04 2.39 2.35 1faxA1 ALA 61 H -0.17 0.39 -0.75 -0.55 8.40 7.33 1faxA1 ALA 61 HA -0.14 0.03 0.48 -0.75 4.34 3.96 1faxA1 ALA 61 HB3 -0.20 0.03 -0.14 -0.04 1.41 1.06 1faxA1 LYS 62 H -0.01 0.08 0.15 -0.55 8.42 8.09 1faxA1 LYS 62 HA -0.01 0.15 0.65 -0.75 4.32 4.36 1faxA1 LYS 62 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.89 1faxA1 LYS 62 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1faxA1 LYS 62 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1faxA1 LYS 62 HG3 -0.00 -0.03 0.09 -0.04 1.46 1.47 1faxA1 LYS 62 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1faxA1 LYS 62 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 1faxA1 LYS 62 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1faxA1 LYS 62 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1faxA1 ARG 63 H 0.01 0.07 0.06 -0.55 8.46 8.05 1faxA1 ARG 63 HA -0.23 0.19 0.50 -0.75 4.34 4.04 1faxA1 ARG 63 HB2 -0.11 0.05 0.03 -0.04 1.90 1.83 1faxA1 ARG 63 HB3 -0.10 0.12 0.00 -0.04 1.80 1.78 1faxA1 ARG 63 HG2 -0.02 -0.12 -0.05 -0.04 1.67 1.43 1faxA1 ARG 63 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.53 1faxA1 ARG 63 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 1faxA1 ARG 63 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.14 1faxA1 PHE 64 H -0.51 0.30 0.15 -0.55 8.34 7.73 1faxA1 PHE 64 HA 0.13 0.11 0.77 -0.75 4.62 4.88 1faxA1 PHE 64 HB2 0.27 0.11 -0.09 -0.04 3.15 3.40 1faxA1 PHE 64 HB3 0.48 -0.03 -0.27 -0.04 3.06 3.20 1faxA1 PHE 64 HD2 0.10 0.02 -0.45 -0.04 7.28 6.90 1faxA1 PHE 64 HE2 0.06 0.06 -0.17 -0.04 7.38 7.28 1faxA1 PHE 64 HZ 0.06 -0.03 -0.16 -0.04 7.32 7.15 1faxA1 LYS 65 H 0.29 0.76 0.29 -0.55 8.42 9.20 1faxA1 LYS 65 HA 0.14 0.10 0.81 -0.75 4.32 4.62 1faxA1 LYS 65 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 1faxA1 LYS 65 HB3 0.06 0.08 0.00 -0.04 1.79 1.89 1faxA1 LYS 65 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.43 1faxA1 LYS 65 HG3 0.04 -0.05 -0.38 -0.04 1.46 1.02 1faxA1 LYS 65 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 1faxA1 LYS 65 HD3 0.01 -0.01 -0.18 -0.04 1.68 1.45 1faxA1 LYS 65 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1faxA1 LYS 65 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1faxA1 VAL 66 H 0.11 0.68 0.31 -0.55 8.24 8.80 1faxA1 VAL 66 HA 0.04 0.24 1.13 -0.75 4.13 4.79 1faxA1 VAL 66 HB 0.11 -0.00 0.03 -0.04 2.12 2.21 1faxA1 VAL 66 HG13 0.04 0.01 -0.21 -0.04 0.97 0.78 1faxA1 VAL 66 HG23 0.13 -0.01 -0.21 -0.04 0.95 0.82 1faxA1 ARG 67 H -0.01 0.80 0.37 -0.55 8.46 9.08 1faxA1 ARG 67 HA 0.01 0.25 1.08 -0.75 4.34 4.93 1faxA1 ARG 67 HB2 -0.04 -0.04 -0.05 -0.04 1.90 1.74 1faxA1 ARG 67 HB3 -0.07 -0.03 0.12 -0.04 1.80 1.78 1faxA1 ARG 67 HG2 -0.06 -0.07 -0.23 -0.04 1.67 1.27 1faxA1 ARG 67 HG3 -0.03 0.10 -0.11 -0.04 1.67 1.59 1faxA1 ARG 67 HD2 -0.06 -0.02 -0.14 -0.04 3.22 2.95 1faxA1 ARG 67 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.98 1faxA1 VAL 68 H 0.05 0.72 0.31 -0.55 8.24 8.77 1faxA1 VAL 68 HA 0.05 0.23 0.96 -0.75 4.13 4.62 1faxA1 VAL 68 HB 0.08 0.05 0.11 -0.04 2.12 2.32 1faxA1 VAL 68 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 1faxA1 VAL 68 HG23 0.14 0.05 -0.01 -0.04 0.95 1.09 1faxA1 GLY 69 H 0.04 0.34 0.13 -0.55 8.43 8.39 1faxA1 GLY 69 HA2 0.01 0.13 0.19 -0.51 4.01 3.82 1faxA1 GLY 69 HA3 0.02 0.34 0.34 -0.51 4.01 4.19 1faxA1 ASP 70 H 0.02 0.08 -0.63 -0.55 8.40 7.33 1faxA1 ASP 70 HA 0.00 0.03 0.43 -0.75 4.63 4.34 1faxA1 ASP 70 HB2 -0.07 0.01 -0.15 -0.04 2.71 2.46 1faxA1 ASP 70 HB3 -0.11 0.02 -0.09 -0.04 2.70 2.48 1faxA1 ARG 71 H 0.06 0.16 0.22 -0.55 8.46 8.34 1faxA1 ARG 71 HA 0.17 0.15 0.77 -0.75 4.34 4.68 1faxA1 ARG 71 HB2 0.02 0.11 -0.12 -0.04 1.90 1.87 1faxA1 ARG 71 HB3 0.03 -0.00 0.07 -0.04 1.80 1.86 1faxA1 ARG 71 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 1faxA1 ARG 71 HG3 -0.04 0.02 0.03 -0.04 1.67 1.64 1faxA1 ARG 71 HD2 -0.04 -0.07 -0.08 -0.04 3.22 2.98 1faxA1 ARG 71 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1faxA1 ASN 72 H 0.08 0.13 0.13 -0.55 8.53 8.32 1faxA1 ASN 72 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1faxA1 ASN 72 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 1faxA1 ASN 72 HA 0.18 0.41 0.94 -0.75 4.76 5.53 1faxA1 ASN 72 HB2 0.05 0.07 0.00 -0.04 2.88 2.96 1faxA1 ASN 72 HB3 0.03 0.01 0.15 -0.04 2.79 2.95 1faxA1 THR 73 H 0.12 0.70 0.26 -0.55 8.28 8.80 1faxA1 THR 73 HA -0.15 0.08 0.33 -0.75 4.39 3.89 1faxA1 THR 73 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1faxA1 THR 73 HG23 -0.08 0.01 0.03 -0.04 1.22 1.14 1faxA1 ALA 74 H 0.02 -0.01 -0.32 -0.55 8.40 7.54 1faxA1 ALA 74 HA -0.01 0.10 0.24 -0.75 4.34 3.92 1faxA1 ALA 74 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1faxA1 ALA 75 H 0.00 0.06 -0.00 -0.55 8.40 7.92 1faxA1 ALA 75 HA -0.01 0.24 0.82 -0.75 4.34 4.64 1faxA1 ALA 75 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 1faxA1 GLU 76 H -0.01 0.15 0.10 -0.55 8.60 8.30 1faxA1 GLU 76 HA -0.02 0.15 0.55 -0.75 4.29 4.22 1faxA1 GLU 76 HB2 -0.02 0.06 0.11 -0.04 2.09 2.21 1faxA1 GLU 76 HB3 -0.01 -0.02 0.26 -0.04 1.99 2.18 1faxA1 GLU 76 HG2 -0.02 -0.08 0.08 -0.04 2.34 2.28 1faxA1 GLU 76 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1faxA1 GLU 77 H -0.01 0.42 0.11 -0.55 8.60 8.58 1faxA1 GLU 77 HA -0.01 0.05 0.25 -0.75 4.29 3.84 1faxA1 GLU 77 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 1faxA1 GLU 77 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 1faxA1 GLU 77 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1faxA1 GLU 77 HG3 -0.00 -0.12 -0.24 -0.04 2.34 1.94 1faxA1 GLY 78 H -0.01 0.35 -0.51 -0.55 8.43 7.71 1faxA1 GLY 78 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1faxA1 GLY 78 HA3 -0.01 0.10 0.71 -0.51 4.01 4.30 1faxA1 GLY 79 H -0.01 0.11 0.05 -0.55 8.43 8.04 1faxA1 GLY 79 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 1faxA1 GLY 79 HA3 -0.01 0.13 0.20 -0.51 4.01 3.83 1faxA1 GLU 80 H -0.01 0.46 -0.59 -0.55 8.60 7.91 1faxA1 GLU 80 HA -0.01 0.20 0.50 -0.75 4.29 4.23 1faxA1 GLU 80 HB2 -0.03 -0.09 -0.04 -0.04 2.09 1.89 1faxA1 GLU 80 HB3 -0.04 -0.02 -0.09 -0.04 1.99 1.80 1faxA1 GLU 80 HG2 -0.03 -0.10 -0.19 -0.04 2.34 1.98 1faxA1 GLU 80 HG3 -0.01 0.18 -0.02 -0.04 2.34 2.44 1faxA1 ALA 81 H -0.01 0.72 0.27 -0.55 8.40 8.83 1faxA1 ALA 81 HA -0.09 0.04 0.67 -0.75 4.34 4.21 1faxA1 ALA 81 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1faxA1 VAL 82 H -0.16 0.13 0.12 -0.55 8.24 7.78 1faxA1 VAL 82 HA -0.05 0.23 0.90 -0.75 4.13 4.46 1faxA1 VAL 82 HB -0.09 -0.03 0.07 -0.04 2.12 2.03 1faxA1 VAL 82 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1faxA1 VAL 82 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 1faxA1 HIS 83 H 0.05 0.74 0.38 -0.55 8.41 9.04 1faxA1 HIS 83 HA -0.01 0.11 0.63 -0.75 4.63 4.61 1faxA1 HIS 83 HB2 0.00 -0.04 0.06 -0.04 3.26 3.24 1faxA1 HIS 83 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 1faxA1 HIS 83 HD2 -0.02 -0.02 -0.23 -0.04 6.97 6.66 1faxA1 HIS 83 HE1 -0.08 0.02 -0.07 -0.04 7.75 7.59 1faxA1 GLU 84 H 0.08 0.14 0.16 -0.55 8.60 8.44 1faxA1 GLU 84 HA 0.04 0.12 0.79 -0.75 4.29 4.48 1faxA1 GLU 84 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1faxA1 GLU 84 HB3 -0.01 0.16 0.03 -0.04 1.99 2.13 1faxA1 GLU 84 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1faxA1 GLU 84 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1faxA1 VAL 85 H -0.01 0.22 0.21 -0.55 8.24 8.10 1faxA1 VAL 85 HA 0.03 0.05 0.65 -0.75 4.13 4.11 1faxA1 VAL 85 HB -0.09 0.04 -0.01 -0.04 2.12 2.02 1faxA1 VAL 85 HG13 0.07 -0.02 -0.27 -0.04 0.97 0.70 1faxA1 VAL 85 HG23 0.22 0.00 -0.13 -0.04 0.95 1.00 1faxA1 GLU 86 H -0.02 0.67 0.37 -0.55 8.60 9.08 1faxA1 GLU 86 HA -0.03 0.10 0.73 -0.75 4.29 4.33 1faxA1 GLU 86 HB2 -0.04 -0.05 -0.13 -0.04 2.09 1.83 1faxA1 GLU 86 HB3 -0.07 0.09 0.02 -0.04 1.99 1.99 1faxA1 GLU 86 HG2 -0.05 -0.02 -0.24 -0.04 2.34 1.99 1faxA1 GLU 86 HG3 -0.05 -0.04 -0.00 -0.04 2.34 2.21 1faxA1 VAL 87 H -0.04 0.47 0.26 -0.55 8.24 8.39 1faxA1 VAL 87 HA -0.02 0.20 0.91 -0.75 4.13 4.47 1faxA1 VAL 87 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 1faxA1 VAL 87 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 1faxA1 VAL 87 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 1faxA1 VAL 88 H 0.02 0.24 0.08 -0.55 8.24 8.03 1faxA1 VAL 88 HA 0.08 0.16 1.00 -0.75 4.13 4.62 1faxA1 VAL 88 HB 0.05 0.01 0.15 -0.04 2.12 2.30 1faxA1 VAL 88 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.88 1faxA1 VAL 88 HG23 0.09 0.01 -0.18 -0.04 0.95 0.83 1faxA1 ILE 89 H 0.07 0.78 0.24 -0.55 8.25 8.79 1faxA1 ILE 89 HA 0.07 0.14 0.93 -0.75 4.18 4.57 1faxA1 ILE 89 HB -0.06 -0.00 0.22 -0.04 1.89 2.01 1faxA1 ILE 89 HG12 0.00 0.06 -0.05 -0.04 1.49 1.46 1faxA1 ILE 89 HG13 0.02 -0.05 -0.20 -0.04 1.21 0.93 1faxA1 ILE 89 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1faxA1 ILE 89 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.79 1faxA1 LYS 90 H 0.16 0.25 0.15 -0.55 8.42 8.43 1faxA1 LYS 90 HA 0.27 0.08 0.96 -0.75 4.32 4.87 1faxA1 LYS 90 HB2 0.11 0.04 -0.11 -0.04 1.87 1.87 1faxA1 LYS 90 HB3 0.14 0.02 0.02 -0.04 1.79 1.93 1faxA1 LYS 90 HG2 0.15 0.06 -0.12 -0.04 1.46 1.50 1faxA1 LYS 90 HG3 0.06 -0.07 0.01 -0.04 1.46 1.43 1faxA1 LYS 90 HD2 0.05 0.04 -0.09 -0.04 1.69 1.65 1faxA1 LYS 90 HD3 0.13 0.01 -0.12 -0.04 1.68 1.66 1faxA1 LYS 90 HE2 0.26 -0.01 -0.10 -0.04 2.99 3.09 1faxA1 LYS 90 HE3 0.11 0.03 -0.19 -0.04 2.99 2.89 1faxA1 HIS 91 H 0.24 0.56 0.40 -0.55 8.41 9.06 1faxA1 HIS 91 HA 0.14 0.06 0.69 -0.75 4.63 4.77 1faxA1 HIS 91 HB2 -0.66 0.21 0.31 -0.04 3.26 3.09 1faxA1 HIS 91 HB3 -0.15 0.04 0.39 -0.04 3.20 3.44 1faxA1 HIS 91 HD2 -0.87 -0.01 -0.02 -0.04 6.97 6.02 1faxA1 HIS 91 HE1 -0.31 0.04 -0.02 -0.04 7.75 7.41 1faxA1 ASN 92 H 0.27 0.39 0.32 -0.55 8.53 8.97 1faxA1 ASN 92 HD21 0.07 -0.02 -0.05 -0.04 7.03 7.00 1faxA1 ASN 92 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 1faxA1 ASN 92 HA 0.14 0.07 0.31 -0.75 4.76 4.53 1faxA1 ASN 92 HB2 0.09 0.02 0.13 -0.04 2.88 3.08 1faxA1 ASN 92 HB3 0.14 0.07 0.18 -0.04 2.79 3.15 1faxA1 ARG 93 H 0.01 0.09 -0.74 -0.55 8.46 7.27 1faxA1 ARG 93 HA -0.09 0.22 0.85 -0.75 4.34 4.56 1faxA1 ARG 93 HB2 -1.05 -0.03 -0.02 -0.04 1.90 0.75 1faxA1 ARG 93 HB3 -0.70 -0.04 0.08 -0.04 1.80 1.10 1faxA1 ARG 93 HG2 -0.16 -0.05 -0.20 -0.04 1.67 1.23 1faxA1 ARG 93 HG3 -0.52 -0.02 -0.04 -0.04 1.67 1.05 1faxA1 ARG 93 HD2 -0.19 -0.03 0.02 -0.04 3.22 2.98 1faxA1 ARG 93 HD3 -0.10 0.13 -0.05 -0.04 3.22 3.16 1faxA1 PHE 94 H 0.16 0.56 0.03 -0.55 8.34 8.54 1faxA1 PHE 94 HA 0.05 0.27 0.43 -0.75 4.62 4.62 1faxA1 PHE 94 HB2 0.01 0.09 0.11 -0.04 3.15 3.32 1faxA1 PHE 94 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 1faxA1 PHE 94 HD2 0.04 0.12 -0.33 -0.04 7.28 7.08 1faxA1 PHE 94 HE2 -0.30 0.05 -0.15 -0.04 7.38 6.93 1faxA1 PHE 94 HZ -0.80 0.07 -0.06 -0.04 7.32 6.49 1faxA1 THR 95 H -0.02 0.43 0.28 -0.55 8.28 8.41 1faxA1 THR 95 HA -0.23 0.16 0.68 -0.75 4.39 4.25 1faxA1 THR 95 HB -0.05 -0.17 0.28 -0.04 4.32 4.34 1faxA1 THR 95 HG23 -0.08 -0.04 -0.00 -0.04 1.22 1.06 1faxA1 LYS 96 H -0.54 0.40 0.12 -0.55 8.42 7.85 1faxA1 LYS 96 HA -0.89 0.03 0.21 -0.75 4.32 2.91 1faxA1 LYS 96 HB2 -0.38 0.08 0.12 -0.04 1.87 1.65 1faxA1 LYS 96 HB3 -0.24 0.00 0.05 -0.04 1.79 1.57 1faxA1 LYS 96 HG2 -0.14 0.02 -0.05 -0.04 1.46 1.24 1faxA1 LYS 96 HG3 -0.22 -0.02 0.04 -0.04 1.46 1.21 1faxA1 LYS 96 HD2 -0.36 0.02 0.00 -0.04 1.69 1.31 1faxA1 LYS 96 HD3 -0.20 0.00 -0.02 -0.04 1.68 1.42 1faxA1 LYS 96 HE2 -0.19 -0.00 -0.02 -0.04 2.99 2.74 1faxA1 LYS 96 HE3 -0.45 -0.01 -0.01 -0.04 2.99 2.48 1faxA1 GLU 97 H -0.20 0.05 -0.35 -0.55 8.60 7.56 1faxA1 GLU 97 HA -0.18 0.15 0.44 -0.75 4.29 3.95 1faxA1 GLU 97 HB2 -0.12 -0.03 0.04 -0.04 2.09 1.95 1faxA1 GLU 97 HB3 -0.11 -0.01 -0.01 -0.04 1.99 1.82 1faxA1 GLU 97 HG2 -0.08 -0.00 0.00 -0.04 2.34 2.22 1faxA1 GLU 97 HG3 -0.12 0.02 0.02 -0.04 2.34 2.23 1faxA1 THR 98 H -0.14 0.33 -0.05 -0.55 8.28 7.86 1faxA1 THR 98 HA -0.19 0.26 0.97 -0.75 4.39 4.68 1faxA1 THR 98 HB 0.01 0.01 0.01 -0.04 4.32 4.30 1faxA1 THR 98 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.14 1faxA1 TYR 99 H -0.08 0.46 0.07 -0.55 8.29 8.20 1faxA1 TYR 99 HA 0.10 0.02 0.10 -0.75 4.56 4.02 1faxA1 TYR 99 HB2 -0.64 0.25 -0.17 -0.04 3.06 2.46 1faxA1 TYR 99 HB3 0.17 -0.09 0.17 -0.04 2.98 3.19 1faxA1 TYR 99 HD2 0.05 0.11 -0.09 -0.04 7.15 7.18 1faxA1 TYR 99 HE2 -0.49 0.06 -0.01 -0.04 6.85 6.36 1faxA1 ASP 100 H 0.06 0.05 -0.12 -0.55 8.40 7.84 1faxA1 ASP 100 HA 0.09 0.06 0.49 -0.75 4.63 4.52 1faxA1 ASP 100 HB2 0.04 0.06 0.01 -0.04 2.71 2.77 1faxA1 ASP 100 HB3 0.11 0.03 0.06 -0.04 2.70 2.85 1faxA1 PHE 101 H -0.15 0.15 0.11 -0.55 8.34 7.89 1faxA1 PHE 101 HA 0.09 0.06 0.21 -0.75 4.62 4.23 1faxA1 PHE 101 HB2 -0.12 0.21 -0.22 -0.04 3.15 2.98 1faxA1 PHE 101 HB3 -0.70 -0.05 0.11 -0.04 3.06 2.38 1faxA1 PHE 101 HD2 0.01 0.07 -0.17 -0.04 7.28 7.16 1faxA1 PHE 101 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.32 1faxA1 PHE 101 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1faxA1 ASP 102 H 0.14 0.19 -0.24 -0.55 8.40 7.94 1faxA1 ASP 102 HA -0.29 0.02 0.36 -0.75 4.63 3.96 1faxA1 ASP 102 HB2 0.24 0.28 -0.02 -0.04 2.71 3.16 1faxA1 ASP 102 HB3 0.14 -0.00 0.18 -0.04 2.70 2.97 1faxA1 ILE 103 H -0.20 0.62 0.42 -0.55 8.25 8.54 1faxA1 ILE 103 HA -0.10 0.19 0.66 -0.75 4.18 4.17 1faxA1 ILE 103 HB -0.55 0.07 -0.25 -0.04 1.89 1.12 1faxA1 ILE 103 HG12 0.36 -0.00 -0.12 -0.04 1.49 1.69 1faxA1 ILE 103 HG13 0.03 0.11 0.11 -0.04 1.21 1.42 1faxA1 ILE 103 HG23 -1.09 0.00 -0.12 -0.04 0.93 -0.32 1faxA1 ILE 103 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1faxA1 ALA 104 H 0.11 0.85 0.41 -0.55 8.40 9.21 1faxA1 ALA 104 HA 0.59 0.09 0.59 -0.75 4.34 4.86 1faxA1 ALA 104 HB3 0.10 0.01 -0.06 -0.04 1.41 1.42 1faxA1 VAL 105 H 0.18 0.85 0.33 -0.55 8.24 9.06 1faxA1 VAL 105 HA 0.10 0.22 1.00 -0.75 4.13 4.70 1faxA1 VAL 105 HB -0.14 -0.02 0.14 -0.04 2.12 2.06 1faxA1 VAL 105 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 1faxA1 VAL 105 HG23 -0.25 -0.01 -0.12 -0.04 0.95 0.52 1faxA1 LEU 106 H 0.11 0.79 0.34 -0.55 8.37 9.06 1faxA1 LEU 106 HA 0.09 0.16 1.07 -0.75 4.35 4.93 1faxA1 LEU 106 HB2 0.10 -0.05 0.08 -0.04 1.64 1.72 1faxA1 LEU 106 HB3 0.14 0.02 -0.04 -0.04 1.64 1.72 1faxA1 LEU 106 HG 0.09 -0.00 -0.23 -0.04 1.64 1.46 1faxA1 LEU 106 HD13 0.09 -0.00 -0.23 -0.04 0.93 0.74 1faxA1 LEU 106 HD23 0.23 -0.00 -0.21 -0.04 0.89 0.88 1faxA1 ARG 107 H 0.01 0.79 0.33 -0.55 8.46 9.04 1faxA1 ARG 107 HA -0.32 0.26 1.06 -0.75 4.34 4.58 1faxA1 ARG 107 HB2 -0.16 0.00 0.02 -0.04 1.90 1.72 1faxA1 ARG 107 HB3 -0.13 -0.14 0.23 -0.04 1.80 1.72 1faxA1 ARG 107 HG2 -0.36 0.20 -0.15 -0.04 1.67 1.31 1faxA1 ARG 107 HG3 -1.21 -0.04 -0.05 -0.04 1.67 0.34 1faxA1 ARG 107 HD2 -0.10 0.02 -0.04 -0.04 3.22 3.06 1faxA1 ARG 107 HD3 -0.18 -0.07 -0.05 -0.04 3.22 2.88 1faxA1 LEU 108 H -0.09 0.81 0.28 -0.55 8.37 8.83 1faxA1 LEU 108 HA 0.02 -0.03 0.69 -0.75 4.35 4.27 1faxA1 LEU 108 HB2 -0.03 0.11 0.11 -0.04 1.64 1.78 1faxA1 LEU 108 HB3 -0.02 0.06 -0.04 -0.04 1.64 1.60 1faxA1 LEU 108 HG 0.07 0.00 -0.23 -0.04 1.64 1.44 1faxA1 LEU 108 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.67 1faxA1 LEU 108 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 1faxA1 LYS 109 H 0.05 0.69 0.29 -0.55 8.42 8.89 1faxA1 LYS 109 HA 0.02 0.06 0.48 -0.75 4.32 4.13 1faxA1 LYS 109 HB2 0.05 -0.05 0.09 -0.04 1.87 1.92 1faxA1 LYS 109 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.71 1faxA1 LYS 109 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.36 1faxA1 LYS 109 HG3 0.00 0.02 -0.53 -0.04 1.46 0.91 1faxA1 LYS 109 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.50 1faxA1 LYS 109 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1faxA1 LYS 109 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1faxA1 LYS 109 HE3 -0.02 0.26 -0.02 -0.04 2.99 3.16 1faxA1 THR 110 H 0.10 0.08 0.02 -0.55 8.28 7.92 1faxA1 THR 110 HA 0.12 0.26 1.00 -0.75 4.39 5.01 1faxA1 THR 110 HB 0.13 0.11 -0.02 -0.04 4.32 4.49 1faxA1 THR 110 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 1faxA1 PRO 111 HA -0.83 0.28 0.37 -0.51 4.44 3.75 1faxA1 PRO 111 HB2 -0.51 0.05 -0.01 -0.04 2.28 1.77 1faxA1 PRO 111 HB3 -1.15 -0.02 0.04 -0.04 2.02 0.85 1faxA1 PRO 111 HG2 -0.17 0.01 0.04 -0.04 2.03 1.86 1faxA1 PRO 111 HG3 -0.14 0.01 0.05 -0.04 2.03 1.91 1faxA1 PRO 111 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1faxA1 PRO 111 HD3 0.10 0.17 0.14 -0.04 3.65 4.02 1faxA1 ILE 112 H -0.56 0.58 0.30 -0.55 8.25 8.01 1faxA1 ILE 112 HA -0.42 0.09 0.70 -0.75 4.18 3.79 1faxA1 ILE 112 HB -0.29 -0.00 0.03 -0.04 1.89 1.58 1faxA1 ILE 112 HG12 -0.11 0.01 -0.53 -0.04 1.49 0.82 1faxA1 ILE 112 HG13 0.00 0.02 -0.09 -0.04 1.21 1.11 1faxA1 ILE 112 HG23 -0.27 0.05 0.06 -0.04 0.93 0.73 1faxA1 ILE 112 HD13 0.18 -0.02 -0.16 -0.04 0.88 0.84 1faxA1 THR 113 H -0.07 0.17 0.07 -0.55 8.28 7.90 1faxA1 THR 113 HA -0.33 0.06 0.79 -0.75 4.39 4.16 1faxA1 THR 113 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 1faxA1 THR 113 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.13 1faxA1 PHE 114 H -0.33 0.08 0.11 -0.55 8.34 7.65 1faxA1 PHE 114 HA -0.01 0.15 0.53 -0.75 4.62 4.54 1faxA1 PHE 114 HB2 -0.01 -0.09 0.09 -0.04 3.15 3.10 1faxA1 PHE 114 HB3 0.00 0.13 0.15 -0.04 3.06 3.30 1faxA1 PHE 114 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 1faxA1 PHE 114 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.14 1faxA1 PHE 114 HZ -0.01 -0.13 -0.33 -0.04 7.32 6.81 1faxA1 ARG 115 H 0.16 0.55 0.34 -0.55 8.46 8.95 1faxA1 ARG 115 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1faxA1 ARG 115 HB2 0.02 -0.12 0.14 -0.04 1.90 1.90 1faxA1 ARG 115 HB3 0.04 0.16 -0.17 -0.04 1.80 1.79 1faxA1 ARG 115 HG2 0.05 0.01 -0.19 -0.04 1.67 1.50 1faxA1 ARG 115 HG3 0.02 0.12 -0.20 -0.04 1.67 1.58 1faxA1 ARG 115 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1faxA1 ARG 115 HD3 0.01 -0.08 -0.06 -0.04 3.22 3.05 1faxA1 MET 116 H 0.01 0.13 0.11 -0.55 8.47 8.18 1faxA1 MET 116 HA -0.02 0.00 0.56 -0.75 4.52 4.31 1faxA1 MET 116 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1faxA1 MET 116 HB3 -0.01 0.02 0.17 -0.04 2.03 2.17 1faxA1 MET 116 HG2 -0.03 -0.01 -0.14 -0.04 2.63 2.41 1faxA1 MET 116 HG3 -0.04 -0.02 -0.03 -0.04 2.56 2.42 1faxA1 MET 116 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1faxA1 ASN 117 H -0.06 0.17 0.28 -0.55 8.53 8.37 1faxA1 ASN 117 HD21 -0.04 -0.11 -0.12 -0.04 7.03 6.72 1faxA1 ASN 117 HD22 -0.03 0.42 -0.20 -0.04 7.74 7.89 1faxA1 ASN 117 HA -0.13 -0.07 0.26 -0.75 4.76 4.07 1faxA1 ASN 117 HB2 -0.03 0.29 0.31 -0.04 2.88 3.41 1faxA1 ASN 117 HB3 -0.07 -0.01 0.09 -0.04 2.79 2.77 1faxA1 VAL 118 H 0.00 0.59 -0.02 -0.55 8.24 8.26 1faxA1 VAL 118 HA 0.05 0.31 0.99 -0.75 4.13 4.72 1faxA1 VAL 118 HB 0.13 -0.26 0.23 -0.04 2.12 2.18 1faxA1 VAL 118 HG13 0.22 0.03 -0.16 -0.04 0.97 1.03 1faxA1 VAL 118 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 1faxA1 ALA 119 H 0.03 0.80 0.06 -0.55 8.40 8.74 1faxA1 ALA 119 HA -0.49 0.09 0.63 -0.75 4.34 3.82 1faxA1 ALA 119 HB3 -0.07 -0.01 -0.13 -0.04 1.41 1.17 1faxA1 PRO 120 HA 0.08 0.14 0.45 -0.51 4.44 4.60 1faxA1 PRO 120 HB2 -0.01 0.30 -0.08 -0.04 2.28 2.45 1faxA1 PRO 120 HB3 0.02 -0.10 -0.34 -0.04 2.02 1.56 1faxA1 PRO 120 HG2 -0.20 0.02 0.01 -0.04 2.03 1.82 1faxA1 PRO 120 HG3 -0.30 -0.02 -0.01 -0.04 2.03 1.65 1faxA1 PRO 120 HD2 -0.67 0.06 0.17 -0.04 3.68 3.20 1faxA1 PRO 120 HD3 -1.80 0.10 0.02 -0.04 3.65 1.94 1faxA1 ALA 121 H 0.04 0.59 0.32 -0.55 8.40 8.80 1faxA1 ALA 121 HA -0.28 0.13 0.80 -0.75 4.34 4.23 1faxA1 ALA 121 HB3 -0.44 -0.03 0.05 -0.04 1.41 0.95 1faxA1 CYS 122 H -0.31 0.57 0.32 -0.55 8.50 8.54 1faxA1 CYS 122 HA -0.09 0.17 0.85 -0.75 4.58 4.76 1faxA1 CYS 122 HB2 -0.66 -0.02 0.05 -0.04 2.97 2.30 1faxA1 CYS 122 HB3 -0.15 0.08 -0.00 -0.04 2.97 2.86 1faxA1 LEU 123 H 0.03 0.16 0.20 -0.55 8.37 8.22 1faxA1 LEU 123 HA 0.13 0.11 0.92 -0.75 4.35 4.75 1faxA1 LEU 123 HB2 0.07 -0.03 0.19 -0.04 1.64 1.83 1faxA1 LEU 123 HB3 0.10 0.10 0.11 -0.04 1.64 1.90 1faxA1 LEU 123 HG 0.05 0.04 0.05 -0.04 1.64 1.74 1faxA1 LEU 123 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1faxA1 LEU 123 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1faxA1 PRO 124 HA 0.25 0.14 0.62 -0.51 4.44 4.94 1faxA1 PRO 124 HB2 0.13 0.23 0.22 -0.04 2.28 2.82 1faxA1 PRO 124 HB3 0.15 -0.02 0.08 -0.04 2.02 2.19 1faxA1 PRO 124 HG2 0.12 -0.07 -0.11 -0.04 2.03 1.92 1faxA1 PRO 124 HG3 0.11 0.05 -0.00 -0.04 2.03 2.15 1faxA1 PRO 124 HD2 0.17 0.05 0.26 -0.04 3.68 4.11 1faxA1 PRO 124 HD3 0.32 0.11 0.10 -0.04 3.65 4.14 1faxA1 GLU 124 H 0.15 0.54 0.15 -0.55 8.60 8.89 1faxA1 GLU 124 HA 0.06 0.12 0.83 -0.75 4.29 4.55 1faxA1 GLU 124 HB2 0.04 0.18 0.04 -0.04 2.09 2.31 1faxA1 GLU 124 HB3 0.03 -0.11 0.03 -0.04 1.99 1.90 1faxA1 GLU 124 HG2 0.02 0.02 -0.08 -0.04 2.34 2.26 1faxA1 GLU 124 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.05 1faxA1 ARG 125 H 0.04 0.11 0.06 -0.55 8.46 8.12 1faxA1 ARG 125 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1faxA1 ARG 125 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 1faxA1 ARG 125 HB3 0.01 -0.07 0.14 -0.04 1.80 1.85 1faxA1 ARG 125 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.46 1faxA1 ARG 125 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 1faxA1 ARG 125 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1faxA1 ARG 125 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1faxA1 ASP 126 H 0.02 0.06 -0.11 -0.55 8.40 7.83 1faxA1 ASP 126 HA -0.01 0.10 0.81 -0.75 4.63 4.77 1faxA1 ASP 126 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1faxA1 ASP 126 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1faxA1 TRP 127 H -0.03 0.45 0.20 -0.55 7.97 8.04 1faxA1 TRP 127 HE1 -0.40 -0.02 -0.02 -0.04 10.20 9.72 1faxA1 TRP 127 HA -0.21 -0.01 0.28 -0.75 4.62 3.93 1faxA1 TRP 127 HB2 -0.15 -0.02 0.09 -0.04 3.23 3.10 1faxA1 TRP 127 HB3 -0.18 0.07 0.41 -0.04 3.23 3.49 1faxA1 TRP 127 HD1 -0.20 -0.02 -0.02 -0.04 7.22 6.95 1faxA1 TRP 127 HE3 -0.44 -0.02 0.05 -0.04 7.59 7.13 1faxA1 TRP 127 HZ2 -1.42 -0.01 -0.04 -0.04 7.44 5.93 1faxA1 TRP 127 HZ3 -2.02 0.01 -0.04 -0.04 7.13 5.04 1faxA1 TRP 127 HH2 -0.79 0.04 -0.05 -0.04 7.19 6.35 1faxA1 ALA 128 H -0.34 0.39 -0.21 -0.55 8.40 7.70 1faxA1 ALA 128 HA -0.34 -0.06 0.39 -0.75 4.34 3.58 1faxA1 ALA 128 HB3 -0.05 0.08 0.10 -0.04 1.41 1.50 1faxA1 GLU 129 H -0.11 0.71 0.28 -0.55 8.60 8.92 1faxA1 GLU 129 HA -0.20 0.01 0.79 -0.75 4.29 4.13 1faxA1 GLU 129 HB2 -0.09 0.12 0.25 -0.04 2.09 2.33 1faxA1 GLU 129 HB3 -0.11 -0.01 0.09 -0.04 1.99 1.92 1faxA1 GLU 129 HG2 -0.12 -0.00 0.08 -0.04 2.34 2.26 1faxA1 GLU 129 HG3 -0.10 -0.02 0.08 -0.04 2.34 2.26 1faxA1 SER 130 H -0.24 0.13 0.07 -0.55 8.46 7.87 1faxA1 SER 130 HA -0.24 0.06 0.27 -0.75 4.49 3.83 1faxA1 SER 130 HB2 -0.17 0.01 0.11 -0.04 3.95 3.85 1faxA1 SER 130 HB3 -0.14 0.02 -0.06 -0.04 3.93 3.71 1faxA1 THR 131 H -0.31 0.18 0.03 -0.55 8.28 7.63 1faxA1 THR 131 HA -0.43 0.07 0.35 -0.75 4.39 3.64 1faxA1 THR 131 HB -1.61 0.08 0.26 -0.04 4.32 3.00 1faxA1 THR 131 HG23 -1.45 0.02 -0.03 -0.04 1.22 -0.28 1faxA1 LEU 131 H -0.77 0.50 0.12 -0.55 8.37 7.67 1faxA1 LEU 131 HA -0.38 0.07 0.12 -0.75 4.35 3.41 1faxA1 LEU 131 HB2 -0.48 0.03 0.22 -0.04 1.64 1.36 1faxA1 LEU 131 HB3 -0.23 0.02 -0.04 -0.04 1.64 1.36 1faxA1 LEU 131 HG -0.15 0.03 -0.05 -0.04 1.64 1.43 1faxA1 LEU 131 HD13 -0.91 -0.00 -0.12 -0.04 0.93 -0.15 1faxA1 LEU 131 HD23 -0.36 0.02 -0.05 -0.04 0.89 0.46 1faxA1 MET 131 H -0.41 0.62 0.03 -0.55 8.47 8.16 1faxA1 MET 131 HA -1.24 0.19 0.58 -0.75 4.52 3.28 1faxA1 MET 131 HB2 -0.37 -0.15 0.00 -0.04 2.15 1.59 1faxA1 MET 131 HB3 -0.50 0.02 0.11 -0.04 2.03 1.63 1faxA1 MET 131 HG2 -0.31 0.33 -0.03 -0.04 2.63 2.58 1faxA1 MET 131 HG3 -0.28 -0.07 -0.01 -0.04 2.56 2.16 1faxA1 MET 131 HE3 -0.60 -0.01 -0.06 -0.04 2.10 1.39 1faxA1 THR 132 H -0.40 0.12 -0.87 -0.55 8.28 6.58 1faxA1 THR 132 HA -0.25 0.13 0.70 -0.75 4.39 4.21 1faxA1 THR 132 HB -0.24 0.12 0.01 -0.04 4.32 4.17 1faxA1 THR 132 HG23 -0.13 0.00 0.01 -0.04 1.22 1.07 1faxA1 GLN 133 H -0.27 0.38 -0.01 -0.55 8.47 8.03 1faxA1 GLN 133 HE21 0.09 -0.09 0.08 -0.04 6.97 7.00 1faxA1 GLN 133 HE22 0.07 0.22 0.14 -0.04 7.69 8.08 1faxA1 GLN 133 HA -0.06 -0.04 0.57 -0.75 4.36 4.08 1faxA1 GLN 133 HB2 0.03 0.16 0.05 -0.04 2.15 2.34 1faxA1 GLN 133 HB3 0.04 -0.09 0.13 -0.04 2.02 2.06 1faxA1 GLN 133 HG2 -0.17 0.19 0.11 -0.04 2.40 2.50 1faxA1 GLN 133 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 1faxA1 LYS 134 H 0.01 0.08 0.18 -0.55 8.42 8.14 1faxA1 LYS 134 HA 0.06 0.18 0.57 -0.75 4.32 4.37 1faxA1 LYS 134 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 1faxA1 LYS 134 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 1faxA1 LYS 134 HG2 0.02 -0.06 0.20 -0.04 1.46 1.58 1faxA1 LYS 134 HG3 0.04 0.01 0.05 -0.04 1.46 1.51 1faxA1 LYS 134 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1faxA1 LYS 134 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 1faxA1 LYS 134 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1faxA1 LYS 134 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1faxA1 THR 135 H 0.14 0.13 -0.16 -0.55 8.28 7.84 1faxA1 THR 135 HA 0.07 0.14 0.98 -0.75 4.39 4.82 1faxA1 THR 135 HB 0.05 -0.04 -0.07 -0.04 4.32 4.22 1faxA1 THR 135 HG23 0.02 0.04 -0.26 -0.04 1.22 0.98 1faxA1 GLY 136 H -0.06 0.69 0.23 -0.55 8.43 8.74 1faxA1 GLY 136 HA2 -0.08 0.07 0.84 -0.51 4.01 4.33 1faxA1 GLY 136 HA3 -0.36 0.06 0.36 -0.51 4.01 3.56 1faxA1 ILE 137 H -0.33 0.81 0.34 -0.55 8.25 8.51 1faxA1 ILE 137 HA -0.04 0.22 1.00 -0.75 4.18 4.60 1faxA1 ILE 137 HB 0.11 -0.05 0.03 -0.04 1.89 1.94 1faxA1 ILE 137 HG12 0.07 -0.10 -0.25 -0.04 1.49 1.17 1faxA1 ILE 137 HG13 0.29 0.00 -0.12 -0.04 1.21 1.34 1faxA1 ILE 137 HG23 0.10 0.01 -0.15 -0.04 0.93 0.84 1faxA1 ILE 137 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 1faxA1 VAL 138 H -0.01 0.68 0.40 -0.55 8.24 8.75 1faxA1 VAL 138 HA -0.01 0.45 0.93 -0.75 4.13 4.75 1faxA1 VAL 138 HB -0.05 -0.04 -0.07 -0.04 2.12 1.92 1faxA1 VAL 138 HG13 0.09 0.02 -0.12 -0.04 0.97 0.92 1faxA1 VAL 138 HG23 0.14 0.03 -0.03 -0.04 0.95 1.05 1faxA1 SER 139 H 0.07 0.42 0.26 -0.55 8.46 8.66 1faxA1 SER 139 HA -0.02 0.20 0.70 -0.75 4.49 4.61 1faxA1 SER 139 HB2 -0.09 0.03 0.04 -0.04 3.95 3.89 1faxA1 SER 139 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 1faxA1 GLY 140 H -0.13 0.58 0.31 -0.55 8.43 8.65 1faxA1 GLY 140 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 1faxA1 GLY 140 HA3 0.01 0.10 0.62 -0.51 4.01 4.23 1faxA1 PHE 141 H 0.20 0.18 0.04 -0.55 8.34 8.21 1faxA1 PHE 141 HA -0.00 0.12 0.50 -0.75 4.62 4.49 1faxA1 PHE 141 HB2 -0.01 0.07 0.16 -0.04 3.15 3.32 1faxA1 PHE 141 HB3 -0.00 -0.14 0.10 -0.04 3.06 2.98 1faxA1 PHE 141 HD2 -0.02 -0.06 -0.14 -0.04 7.28 7.02 1faxA1 PHE 141 HE2 -0.03 0.09 -0.32 -0.04 7.38 7.08 1faxA1 PHE 141 HZ -0.04 0.18 -0.42 -0.04 7.32 7.00 1faxA1 GLY 142 H 0.03 0.61 -0.16 -0.55 8.43 8.36 1faxA1 GLY 142 HA2 0.09 0.09 0.83 -0.51 4.01 4.51 1faxA1 GLY 142 HA3 0.07 -0.10 -0.37 -0.51 4.01 3.10 1faxA1 ARG 143 H 0.06 0.53 0.15 -0.55 8.46 8.65 1faxA1 ARG 143 HA 0.05 0.13 0.26 -0.75 4.34 4.02 1faxA1 ARG 143 HB2 0.05 -0.11 0.11 -0.04 1.90 1.91 1faxA1 ARG 143 HB3 0.05 -0.35 0.02 -0.04 1.80 1.48 1faxA1 ARG 143 HG2 0.06 0.09 -0.02 -0.04 1.67 1.76 1faxA1 ARG 143 HG3 0.06 0.11 0.08 -0.04 1.67 1.89 1faxA1 ARG 143 HD2 0.05 -0.14 0.10 -0.04 3.22 3.19 1faxA1 ARG 143 HD3 0.05 0.01 0.11 -0.04 3.22 3.35 1faxA1 THR 144 H 0.02 0.52 0.17 -0.55 8.28 8.45 1faxA1 THR 144 HA -0.07 0.41 0.55 -0.75 4.39 4.53 1faxA1 THR 144 HB -0.02 0.05 0.05 -0.04 4.32 4.36 1faxA1 THR 144 HG23 -0.15 -0.07 -0.05 -0.04 1.22 0.91 1faxA1 HIS 145 H 0.07 -0.11 -0.23 -0.55 8.41 7.60 1faxA1 HIS 145 HA 0.01 0.16 0.54 -0.75 4.63 4.59 1faxA1 HIS 145 HB2 0.01 -0.14 -0.30 -0.04 3.26 2.80 1faxA1 HIS 145 HB3 0.01 0.15 -0.09 -0.04 3.20 3.23 1faxA1 HIS 145 HD2 0.01 -0.03 0.09 -0.04 6.97 6.99 1faxA1 HIS 145 HE1 0.00 -0.05 0.01 -0.04 7.75 7.66 1faxA1 GLU 147 H 0.08 -0.05 -0.13 -0.55 8.60 7.95 1faxA1 GLU 147 HA 0.06 -0.11 0.34 -0.75 4.29 3.82 1faxA1 GLU 147 HB2 0.05 -0.05 -0.04 -0.04 2.09 2.01 1faxA1 GLU 147 HB3 0.05 0.35 0.45 -0.04 1.99 2.81 1faxA1 GLU 147 HG2 0.03 0.04 -0.12 -0.04 2.34 2.24 1faxA1 GLU 147 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 1faxA1 LYS 148 H 0.04 0.05 0.07 -0.55 8.42 8.03 1faxA1 LYS 148 HA 0.03 -0.03 0.34 -0.75 4.32 3.91 1faxA1 LYS 148 HB2 0.02 0.28 0.14 -0.04 1.87 2.26 1faxA1 LYS 148 HB3 0.02 -0.02 0.21 -0.04 1.79 1.96 1faxA1 LYS 148 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1faxA1 LYS 148 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 1faxA1 LYS 148 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 1faxA1 LYS 148 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1faxA1 LYS 148 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1faxA1 LYS 148 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1faxA1 GLY 149 H 0.05 0.18 0.05 -0.55 8.43 8.16 1faxA1 GLY 149 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 1faxA1 GLY 149 HA3 0.09 0.11 0.21 -0.51 4.01 3.91 1faxA1 ARG 150 H 0.05 0.15 0.07 -0.55 8.46 8.18 1faxA1 ARG 150 HA 0.04 0.04 0.36 -0.75 4.34 4.03 1faxA1 ARG 150 HB2 0.04 0.07 -0.06 -0.04 1.90 1.91 1faxA1 ARG 150 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 1faxA1 ARG 150 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 1faxA1 ARG 150 HG3 0.04 -0.04 0.05 -0.04 1.67 1.67 1faxA1 ARG 150 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1faxA1 ARG 150 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1faxA1 GLN 151 H 0.05 0.08 0.08 -0.55 8.47 8.14 1faxA1 GLN 151 HE21 0.08 0.52 0.25 -0.04 6.97 7.78 1faxA1 GLN 151 HE22 0.11 0.58 0.29 -0.04 7.69 8.62 1faxA1 GLN 151 HA 0.06 0.05 0.28 -0.75 4.36 4.00 1faxA1 GLN 151 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 1faxA1 GLN 151 HB3 0.08 -0.11 0.10 -0.04 2.02 2.05 1faxA1 GLN 151 HG2 0.09 0.17 0.08 -0.04 2.40 2.70 1faxA1 GLN 151 HG3 0.07 -0.09 0.08 -0.04 2.39 2.42 1faxA1 SER 152 H 0.09 -0.03 -0.05 -0.55 8.46 7.92 1faxA1 SER 152 HA 0.03 0.21 0.44 -0.75 4.49 4.42 1faxA1 SER 152 HB2 0.13 -0.18 -0.11 -0.04 3.95 3.75 1faxA1 SER 152 HB3 -0.01 0.19 0.06 -0.04 3.93 4.13 1faxA1 THR 153 H 0.19 0.12 0.05 -0.55 8.28 8.09 1faxA1 THR 153 HA 0.14 -0.05 0.42 -0.75 4.39 4.14 1faxA1 THR 153 HB 0.05 0.25 0.30 -0.04 4.32 4.89 1faxA1 THR 153 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.19 1faxA1 ARG 154 H 0.05 0.61 -0.19 -0.55 8.46 8.38 1faxA1 ARG 154 HA 0.08 0.16 1.01 -0.75 4.34 4.83 1faxA1 ARG 154 HB2 -0.01 0.05 0.06 -0.04 1.90 1.95 1faxA1 ARG 154 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.77 1faxA1 ARG 154 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1faxA1 ARG 154 HG3 0.00 0.01 0.01 -0.04 1.67 1.64 1faxA1 ARG 154 HD2 0.01 0.06 0.04 -0.04 3.22 3.28 1faxA1 ARG 154 HD3 0.04 -0.00 0.05 -0.04 3.22 3.27 1faxA1 LEU 155 H -0.06 0.55 0.22 -0.55 8.37 8.53 1faxA1 LEU 155 HA -0.76 0.02 0.46 -0.75 4.35 3.32 1faxA1 LEU 155 HB2 -0.53 0.06 0.10 -0.04 1.64 1.24 1faxA1 LEU 155 HB3 -0.21 -0.01 0.26 -0.04 1.64 1.63 1faxA1 LEU 155 HG -0.29 -0.06 -0.23 -0.04 1.64 1.03 1faxA1 LEU 155 HD13 -0.77 0.01 -0.10 -0.04 0.93 0.03 1faxA1 LEU 155 HD23 -0.16 0.03 0.02 -0.04 0.89 0.73 1faxA1 LYS 156 H -0.27 0.29 0.24 -0.55 8.42 8.13 1faxA1 LYS 156 HA -0.10 0.11 0.95 -0.75 4.32 4.52 1faxA1 LYS 156 HB2 -0.09 0.15 0.17 -0.04 1.87 2.05 1faxA1 LYS 156 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 1faxA1 LYS 156 HG2 -0.07 -0.10 -0.18 -0.04 1.46 1.07 1faxA1 LYS 156 HG3 -0.08 0.14 -0.08 -0.04 1.46 1.39 1faxA1 LYS 156 HD2 -0.06 0.27 0.08 -0.04 1.69 1.95 1faxA1 LYS 156 HD3 -0.06 -0.13 -0.01 -0.04 1.68 1.44 1faxA1 LYS 156 HE2 -0.05 -0.09 -0.06 -0.04 2.99 2.74 1faxA1 LYS 156 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1faxA1 MET 157 H -0.06 0.71 0.38 -0.55 8.47 8.96 1faxA1 MET 157 HA -0.03 0.24 1.09 -0.75 4.52 5.07 1faxA1 MET 157 HB2 -0.00 0.02 0.00 -0.04 2.15 2.13 1faxA1 MET 157 HB3 -0.06 -0.05 -0.08 -0.04 2.03 1.80 1faxA1 MET 157 HG2 -0.05 0.01 -0.34 -0.04 2.63 2.21 1faxA1 MET 157 HG3 -0.01 -0.06 -0.21 -0.04 2.56 2.23 1faxA1 MET 157 HE3 0.04 -0.01 -0.22 -0.04 2.10 1.87 1faxA1 LEU 158 H 0.02 0.78 0.34 -0.55 8.37 8.96 1faxA1 LEU 158 HA 0.04 0.05 0.77 -0.75 4.35 4.46 1faxA1 LEU 158 HB2 0.04 0.00 -0.39 -0.04 1.64 1.25 1faxA1 LEU 158 HB3 0.07 -0.08 -0.12 -0.04 1.64 1.47 1faxA1 LEU 158 HG 0.05 0.17 -0.26 -0.04 1.64 1.57 1faxA1 LEU 158 HD13 0.18 -0.04 -0.36 -0.04 0.93 0.66 1faxA1 LEU 158 HD23 0.09 0.01 0.08 -0.04 0.89 1.04 1faxA1 GLU 159 H 0.08 0.15 0.08 -0.55 8.60 8.37 1faxA1 GLU 159 HA 0.04 0.19 0.84 -0.75 4.29 4.60 1faxA1 GLU 159 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 1faxA1 GLU 159 HB3 0.12 0.01 0.02 -0.04 1.99 2.09 1faxA1 GLU 159 HG2 0.05 -0.00 -0.10 -0.04 2.34 2.24 1faxA1 GLU 159 HG3 0.05 0.00 -0.07 -0.04 2.34 2.29 1faxA1 VAL 160 H -0.01 0.77 0.24 -0.55 8.24 8.70 1faxA1 VAL 160 HA -0.08 0.21 0.84 -0.75 4.13 4.35 1faxA1 VAL 160 HB 0.00 -0.00 -0.27 -0.04 2.12 1.80 1faxA1 VAL 160 HG13 0.14 -0.02 -0.26 -0.04 0.97 0.79 1faxA1 VAL 160 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1faxA1 PRO 161 HA -0.02 0.13 0.83 -0.51 4.44 4.87 1faxA1 PRO 161 HB2 -0.08 0.11 0.08 -0.04 2.28 2.34 1faxA1 PRO 161 HB3 -0.08 -0.03 0.09 -0.04 2.02 1.96 1faxA1 PRO 161 HG2 -0.37 0.14 0.10 -0.04 2.03 1.86 1faxA1 PRO 161 HG3 -0.53 -0.01 0.05 -0.04 2.03 1.50 1faxA1 PRO 161 HD2 -0.75 0.06 0.14 -0.04 3.68 3.09 1faxA1 PRO 161 HD3 -0.36 0.17 0.01 -0.04 3.65 3.43 1faxA1 TYR 162 H 0.14 0.63 0.32 -0.55 8.29 8.83 1faxA1 TYR 162 HA 0.04 0.04 0.56 -0.75 4.56 4.45 1faxA1 TYR 162 HB2 -0.04 0.11 0.12 -0.04 3.06 3.21 1faxA1 TYR 162 HB3 -0.04 -0.04 -0.05 -0.04 2.98 2.80 1faxA1 TYR 162 HD2 -0.02 -0.02 -0.28 -0.04 7.15 6.79 1faxA1 TYR 162 HE2 -0.31 -0.04 -0.17 -0.04 6.85 6.29 1faxA1 VAL 163 H 0.06 0.56 0.35 -0.55 8.24 8.67 1faxA1 VAL 163 HA -0.12 0.13 0.94 -0.75 4.13 4.33 1faxA1 VAL 163 HB -0.29 0.04 -0.11 -0.04 2.12 1.71 1faxA1 VAL 163 HG13 -0.66 0.00 -0.15 -0.04 0.97 0.12 1faxA1 VAL 163 HG23 -0.47 0.02 -0.20 -0.04 0.95 0.26 1faxA1 ASP 164 H -0.09 0.15 0.12 -0.55 8.40 8.04 1faxA1 ASP 164 HA -0.03 0.11 0.48 -0.75 4.63 4.43 1faxA1 ASP 164 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.66 1faxA1 ASP 164 HB3 -0.04 0.13 0.11 -0.04 2.70 2.86 1faxA1 ARG 165 H -0.02 0.19 0.21 -0.55 8.46 8.29 1faxA1 ARG 165 HA 0.00 0.09 0.32 -0.75 4.34 4.00 1faxA1 ARG 165 HB2 -0.01 0.06 0.20 -0.04 1.90 2.11 1faxA1 ARG 165 HB3 -0.01 -0.06 0.18 -0.04 1.80 1.87 1faxA1 ARG 165 HG2 0.00 0.01 -0.08 -0.04 1.67 1.57 1faxA1 ARG 165 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1faxA1 ARG 165 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1faxA1 ARG 165 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1faxA1 ASN 166 H -0.01 0.07 -0.14 -0.55 8.53 7.90 1faxA1 ASN 166 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1faxA1 ASN 166 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1faxA1 ASN 166 HA 0.01 0.08 0.22 -0.75 4.76 4.32 1faxA1 ASN 166 HB2 -0.00 -0.05 0.10 -0.04 2.88 2.89 1faxA1 ASN 166 HB3 0.01 0.08 -0.04 -0.04 2.79 2.79 1faxA1 SER 167 H -0.01 0.07 -0.09 -0.55 8.46 7.88 1faxA1 SER 167 HA 0.04 0.06 0.39 -0.75 4.49 4.24 1faxA1 SER 167 HB2 -0.07 0.05 0.05 -0.04 3.95 3.94 1faxA1 SER 167 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 1faxA1 CYS 168 H -0.04 0.47 -0.29 -0.55 8.50 8.10 1faxA1 CYS 168 HA 0.06 -0.01 0.26 -0.75 4.58 4.15 1faxA1 CYS 168 HB2 -0.08 -0.01 -0.07 -0.04 2.97 2.76 1faxA1 CYS 168 HB3 -0.01 0.21 0.10 -0.04 2.97 3.23 1faxA1 LYS 169 H 0.02 0.55 -0.05 -0.55 8.42 8.39 1faxA1 LYS 169 HA 0.06 -0.03 0.33 -0.75 4.32 3.93 1faxA1 LYS 169 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1faxA1 LYS 169 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1faxA1 LYS 169 HG2 0.04 -0.04 0.09 -0.04 1.46 1.52 1faxA1 LYS 169 HG3 0.03 0.05 0.06 -0.04 1.46 1.56 1faxA1 LYS 169 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1faxA1 LYS 169 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1faxA1 LYS 169 HE2 0.03 0.08 0.04 -0.04 2.99 3.10 1faxA1 LYS 169 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1faxA1 LEU 170 H 0.04 0.53 -0.07 -0.55 8.37 8.32 1faxA1 LEU 170 HA 0.03 -0.02 0.28 -0.75 4.35 3.88 1faxA1 LEU 170 HB2 0.04 0.09 0.14 -0.04 1.64 1.86 1faxA1 LEU 170 HB3 0.05 0.02 -0.03 -0.04 1.64 1.64 1faxA1 LEU 170 HG 0.02 -0.08 -0.02 -0.04 1.64 1.52 1faxA1 LEU 170 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1faxA1 LEU 170 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1faxA1 SER 171 H 0.10 0.55 -0.18 -0.55 8.46 8.38 1faxA1 SER 171 HA 0.03 0.08 0.78 -0.75 4.49 4.63 1faxA1 SER 171 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1faxA1 SER 171 HB3 0.14 -0.05 0.07 -0.04 3.93 4.05 1faxA1 SER 172 H 0.09 0.54 0.10 -0.55 8.46 8.64 1faxA1 SER 172 HA 0.10 -0.07 0.40 -0.75 4.49 4.17 1faxA1 SER 172 HB2 0.11 0.03 0.12 -0.04 3.95 4.17 1faxA1 SER 172 HB3 0.19 0.17 0.10 -0.04 3.93 4.35 1faxA1 SER 173 H 0.04 0.09 0.19 -0.55 8.46 8.23 1faxA1 SER 173 HA -0.13 0.16 0.48 -0.75 4.49 4.24 1faxA1 SER 173 HB2 -0.48 -0.06 0.03 -0.04 3.95 3.40 1faxA1 SER 173 HB3 -0.33 -0.02 0.15 -0.04 3.93 3.69 1faxA1 PHE 174 H 0.20 0.10 -0.54 -0.55 8.34 7.54 1faxA1 PHE 174 HA 0.00 0.15 0.77 -0.75 4.62 4.79 1faxA1 PHE 174 HB2 0.00 -0.05 -0.06 -0.04 3.15 3.00 1faxA1 PHE 174 HB3 -0.12 0.05 0.01 -0.04 3.06 2.96 1faxA1 PHE 174 HD2 -0.07 -0.05 -0.03 -0.04 7.28 7.09 1faxA1 PHE 174 HE2 -0.10 -0.03 -0.03 -0.04 7.38 7.18 1faxA1 PHE 174 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.12 1faxA1 ILE 175 H 0.18 0.11 0.07 -0.55 8.25 8.06 1faxA1 ILE 175 HA 0.11 0.05 0.34 -0.75 4.18 3.93 1faxA1 ILE 175 HB 0.07 0.03 0.08 -0.04 1.89 2.04 1faxA1 ILE 175 HG12 0.08 -0.06 -0.48 -0.04 1.49 0.99 1faxA1 ILE 175 HG13 0.06 0.05 -0.07 -0.04 1.21 1.22 1faxA1 ILE 175 HG23 0.09 -0.01 0.07 -0.04 0.93 1.04 1faxA1 ILE 175 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 1faxA1 ILE 176 H 0.13 0.18 0.19 -0.55 8.25 8.20 1faxA1 ILE 176 HA 0.22 0.11 0.83 -0.75 4.18 4.60 1faxA1 ILE 176 HB 0.08 -0.03 0.13 -0.04 1.89 2.02 1faxA1 ILE 176 HG12 0.17 0.23 -0.02 -0.04 1.49 1.83 1faxA1 ILE 176 HG13 0.05 -0.04 -0.16 -0.04 1.21 1.02 1faxA1 ILE 176 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1faxA1 ILE 176 HD13 0.10 -0.00 -0.12 -0.04 0.88 0.82 1faxA1 THR 177 H 0.11 0.14 0.07 -0.55 8.28 8.06 1faxA1 THR 177 HA 0.03 0.26 0.84 -0.75 4.39 4.76 1faxA1 THR 177 HB -0.05 -0.05 0.09 -0.04 4.32 4.26 1faxA1 THR 177 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 1faxA1 GLN 178 H -0.02 0.19 0.14 -0.55 8.47 8.23 1faxA1 GLN 178 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 1faxA1 GLN 178 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 1faxA1 GLN 178 HA 0.00 0.17 0.30 -0.75 4.36 4.08 1faxA1 GLN 178 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.15 1faxA1 GLN 178 HB3 -0.03 0.03 0.19 -0.04 2.02 2.16 1faxA1 GLN 178 HG2 -0.01 0.04 0.06 -0.04 2.40 2.44 1faxA1 GLN 178 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.43 1faxA1 ASN 179 H -0.06 0.01 -0.76 -0.55 8.53 7.17 1faxA1 ASN 179 HD21 -0.71 0.08 -0.05 -0.04 7.03 6.31 1faxA1 ASN 179 HD22 -0.60 -0.05 -0.04 -0.04 7.74 7.01 1faxA1 ASN 179 HA -0.05 0.22 0.92 -0.75 4.76 5.09 1faxA1 ASN 179 HB2 -0.19 -0.07 0.03 -0.04 2.88 2.61 1faxA1 ASN 179 HB3 0.16 -0.04 0.18 -0.04 2.79 3.04 1faxA1 MET 180 H 0.06 0.54 0.05 -0.55 8.47 8.56 1faxA1 MET 180 HA 0.11 0.19 1.10 -0.75 4.52 5.16 1faxA1 MET 180 HB2 0.05 0.03 0.08 -0.04 2.15 2.28 1faxA1 MET 180 HB3 -0.08 0.05 0.04 -0.04 2.03 2.01 1faxA1 MET 180 HG2 0.13 0.06 -0.11 -0.04 2.63 2.67 1faxA1 MET 180 HG3 0.12 -0.22 -0.20 -0.04 2.56 2.22 1faxA1 MET 180 HE3 0.26 -0.02 -0.03 -0.04 2.10 2.26 1faxA1 PHE 181 H -0.11 0.75 0.34 -0.55 8.34 8.76 1faxA1 PHE 181 HA -0.04 0.08 0.28 -0.75 4.62 4.20 1faxA1 PHE 181 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1faxA1 PHE 181 HB3 0.01 0.04 -0.06 -0.04 3.06 3.01 1faxA1 PHE 181 HD2 0.02 0.04 -0.31 -0.04 7.28 6.99 1faxA1 PHE 181 HE2 -0.38 0.05 -0.24 -0.04 7.38 6.77 1faxA1 PHE 181 HZ -0.77 -0.00 -0.25 -0.04 7.32 6.26 1faxA1 CYS 182 H 0.06 0.20 0.13 -0.55 8.50 8.34 1faxA1 CYS 182 HA -0.26 0.20 0.90 -0.75 4.58 4.67 1faxA1 CYS 182 HB2 -0.12 -0.02 0.04 -0.04 2.97 2.83 1faxA1 CYS 182 HB3 -0.17 0.04 -0.14 -0.04 2.97 2.66 1faxA1 ALA 183 H -0.09 0.87 0.29 -0.55 8.40 8.93 1faxA1 ALA 183 HA -0.07 0.15 0.61 -0.75 4.34 4.28 1faxA1 ALA 183 HB3 -0.06 -0.00 -0.15 -0.04 1.41 1.16 1faxA1 GLY 184 H -0.08 0.52 0.17 -0.55 8.43 8.50 1faxA1 GLY 184 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 1faxA1 GLY 184 HA3 0.15 -0.09 0.68 -0.51 4.01 4.24 1faxA1 TYR 185 H 0.27 0.30 0.24 -0.55 8.29 8.55 1faxA1 TYR 185 HA 0.18 0.11 1.07 -0.75 4.56 5.16 1faxA1 TYR 185 HB2 0.05 0.43 0.20 -0.04 3.06 3.70 1faxA1 TYR 185 HB3 0.06 -0.34 0.12 -0.04 2.98 2.77 1faxA1 TYR 185 HD2 0.06 0.03 0.05 -0.04 7.15 7.25 1faxA1 TYR 185 HE2 0.04 0.04 0.01 -0.04 6.85 6.90 1faxA1 ASP 185 H 0.29 0.12 0.12 -0.55 8.40 8.38 1faxA1 ASP 185 HA -0.36 0.21 0.39 -0.75 4.63 4.12 1faxA1 ASP 185 HB2 0.24 0.02 0.08 -0.04 2.71 3.01 1faxA1 ASP 185 HB3 0.11 -0.14 0.12 -0.04 2.70 2.74 1faxA1 THR 185 H 0.10 -0.03 0.03 -0.55 8.28 7.83 1faxA1 THR 185 HA -0.00 0.22 0.91 -0.75 4.39 4.76 1faxA1 THR 185 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1faxA1 THR 185 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1faxA1 LYS 186 H 0.10 -0.11 -0.00 -0.55 8.42 7.86 1faxA1 LYS 186 HA -0.05 0.02 0.43 -0.75 4.32 3.95 1faxA1 LYS 186 HB2 -0.07 -0.07 0.11 -0.04 1.87 1.80 1faxA1 LYS 186 HB3 -0.39 -0.01 0.13 -0.04 1.79 1.47 1faxA1 LYS 186 HG2 -0.38 0.14 -0.29 -0.04 1.46 0.89 1faxA1 LYS 186 HG3 -0.17 -0.01 -0.01 -0.04 1.46 1.22 1faxA1 LYS 186 HD2 -0.21 -0.06 0.01 -0.04 1.69 1.38 1faxA1 LYS 186 HD3 -1.07 0.01 -0.02 -0.04 1.68 0.56 1faxA1 LYS 186 HE2 -0.26 0.10 -0.03 -0.04 2.99 2.76 1faxA1 LYS 186 HE3 -0.14 -0.03 -0.01 -0.04 2.99 2.77 1faxA1 GLN 187 H -0.04 0.10 0.19 -0.55 8.47 8.17 1faxA1 GLN 187 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 1faxA1 GLN 187 HE22 0.02 0.09 0.03 -0.04 7.69 7.79 1faxA1 GLN 187 HA 0.01 0.14 0.58 -0.75 4.36 4.34 1faxA1 GLN 187 HB2 -0.01 -0.08 0.25 -0.04 2.15 2.27 1faxA1 GLN 187 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1faxA1 GLN 187 HG2 0.00 0.20 0.08 -0.04 2.40 2.64 1faxA1 GLN 187 HG3 -0.01 -0.03 0.16 -0.04 2.39 2.47 1faxA1 GLU 188 H 0.02 0.53 0.32 -0.55 8.60 8.92 1faxA1 GLU 188 HA 0.00 0.17 0.07 -0.75 4.29 3.77 1faxA1 GLU 188 HB2 -0.27 -0.11 -0.01 -0.04 2.09 1.66 1faxA1 GLU 188 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 1faxA1 GLU 188 HG2 -0.06 0.21 0.29 -0.04 2.34 2.74 1faxA1 GLU 188 HG3 -0.16 0.03 -0.02 -0.04 2.34 2.15 1faxA1 ASP 189 H 0.06 0.70 0.16 -0.55 8.40 8.78 1faxA1 ASP 189 HA 0.16 0.00 0.34 -0.75 4.63 4.38 1faxA1 ASP 189 HB2 0.11 0.27 0.06 -0.04 2.71 3.11 1faxA1 ASP 189 HB3 0.06 -0.15 -0.06 -0.04 2.70 2.52 1faxA1 ALA 190 H 0.13 0.09 0.08 -0.55 8.40 8.15 1faxA1 ALA 190 HA 0.07 0.14 0.57 -0.75 4.34 4.37 1faxA1 ALA 190 HB3 0.13 0.00 -0.03 -0.04 1.41 1.46 1faxA1 CYS 191 H 0.06 0.19 -0.03 -0.55 8.50 8.17 1faxA1 CYS 191 HA 0.04 0.22 0.63 -0.75 4.58 4.71 1faxA1 CYS 191 HB2 0.04 0.08 -0.47 -0.04 2.97 2.59 1faxA1 CYS 191 HB3 0.04 0.29 -0.13 -0.04 2.97 3.13 1faxA1 GLN 192 H 0.06 0.10 0.05 -0.55 8.47 8.13 1faxA1 GLN 192 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 1faxA1 GLN 192 HE22 0.03 0.03 0.05 -0.04 7.69 7.76 1faxA1 GLN 192 HA 0.09 0.06 0.45 -0.75 4.36 4.20 1faxA1 GLN 192 HB2 0.06 -0.04 0.14 -0.04 2.15 2.27 1faxA1 GLN 192 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 1faxA1 GLN 192 HG2 0.05 0.06 0.07 -0.04 2.40 2.54 1faxA1 GLN 192 HG3 0.05 -0.03 0.09 -0.04 2.39 2.46 1faxA1 GLY 193 H 0.13 0.13 0.26 -0.55 8.43 8.40 1faxA1 GLY 193 HA2 0.12 0.19 0.36 -0.51 4.01 4.17 1faxA1 GLY 193 HA3 0.10 0.13 0.72 -0.51 4.01 4.44 1faxA1 ASP 194 H 0.10 0.36 -0.19 -0.55 8.40 8.12 1faxA1 ASP 194 HA 0.08 0.21 0.68 -0.75 4.63 4.84 1faxA1 ASP 194 HB2 0.09 0.07 -0.05 -0.04 2.71 2.78 1faxA1 ASP 194 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 1faxA1 SER 195 H 0.13 -0.03 0.01 -0.55 8.46 8.02 1faxA1 SER 195 HA 0.17 0.25 0.44 -0.75 4.49 4.59 1faxA1 SER 195 HB2 0.16 -0.00 0.22 -0.04 3.95 4.29 1faxA1 SER 195 HB3 0.12 0.03 0.17 -0.04 3.93 4.21 1faxA1 GLY 196 H 0.08 0.77 0.37 -0.55 8.43 9.10 1faxA1 GLY 196 HA2 0.01 -0.13 0.39 -0.51 4.01 3.77 1faxA1 GLY 196 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 1faxA1 GLY 197 H 0.09 0.48 -0.35 -0.55 8.43 8.11 1faxA1 GLY 197 HA2 0.09 0.05 0.25 -0.51 4.01 3.88 1faxA1 GLY 197 HA3 0.10 0.19 0.36 -0.51 4.01 4.14 1faxA1 PRO 198 HA 0.11 0.08 0.71 -0.51 4.44 4.82 1faxA1 PRO 198 HB2 0.10 -0.02 -0.02 -0.04 2.28 2.29 1faxA1 PRO 198 HB3 0.13 0.02 0.06 -0.04 2.02 2.20 1faxA1 PRO 198 HG2 0.22 -0.05 0.15 -0.04 2.03 2.30 1faxA1 PRO 198 HG3 0.41 0.05 0.01 -0.04 2.03 2.46 1faxA1 PRO 198 HD2 0.12 0.19 0.29 -0.04 3.68 4.24 1faxA1 PRO 198 HD3 0.15 0.25 0.03 -0.04 3.65 4.04 1faxA1 HIS 199 H 0.13 0.68 0.35 -0.55 8.41 9.03 1faxA1 HIS 199 HA -0.10 0.38 0.81 -0.75 4.63 4.96 1faxA1 HIS 199 HB2 -0.62 -0.02 -0.03 -0.04 3.26 2.55 1faxA1 HIS 199 HB3 -0.09 -0.14 0.09 -0.04 3.20 3.02 1faxA1 HIS 199 HD2 -0.66 -0.00 -0.23 -0.04 6.97 6.04 1faxA1 HIS 199 HE1 -0.39 0.00 -0.20 -0.04 7.75 7.12 1faxA1 VAL 200 H -0.22 0.74 0.15 -0.55 8.24 8.36 1faxA1 VAL 200 HA -0.04 0.07 0.90 -0.75 4.13 4.30 1faxA1 VAL 200 HB -0.24 -0.03 -0.09 -0.04 2.12 1.72 1faxA1 VAL 200 HG13 0.13 0.02 -0.13 -0.04 0.97 0.94 1faxA1 VAL 200 HG23 -0.35 0.01 -0.31 -0.04 0.95 0.26 1faxA1 THR 201 H 0.04 0.81 0.36 -0.55 8.28 8.95 1faxA1 THR 201 HA -0.02 0.09 0.85 -0.75 4.39 4.56 1faxA1 THR 201 HB 0.08 -0.05 0.09 -0.04 4.32 4.40 1faxA1 THR 201 HG23 0.12 0.12 0.06 -0.04 1.22 1.48 1faxA1 ARG 202 H -0.05 0.21 0.13 -0.55 8.46 8.20 1faxA1 ARG 202 HA -0.39 0.26 0.83 -0.75 4.34 4.28 1faxA1 ARG 202 HB2 -0.87 0.03 -0.06 -0.04 1.90 0.96 1faxA1 ARG 202 HB3 -0.19 -0.01 0.09 -0.04 1.80 1.65 1faxA1 ARG 202 HG2 -0.20 -0.13 -0.44 -0.04 1.67 0.86 1faxA1 ARG 202 HG3 -0.57 0.09 -0.29 -0.04 1.67 0.86 1faxA1 ARG 202 HD2 -0.10 0.02 -0.07 -0.04 3.22 3.03 1faxA1 ARG 202 HD3 -0.10 -0.08 -0.08 -0.04 3.22 2.92 1faxA1 PHE 203 H 0.16 0.89 0.17 -0.55 8.34 9.01 1faxA1 PHE 203 HA 0.00 0.10 0.73 -0.75 4.62 4.69 1faxA1 PHE 203 HB2 -0.03 0.01 -0.09 -0.04 3.15 3.00 1faxA1 PHE 203 HB3 0.43 0.05 0.09 -0.04 3.06 3.58 1faxA1 PHE 203 HD2 0.19 0.04 -0.05 -0.04 7.28 7.42 1faxA1 PHE 203 HE2 0.14 0.00 -0.03 -0.04 7.38 7.45 1faxA1 PHE 203 HZ 0.16 -0.00 -0.02 -0.04 7.32 7.42 1faxA1 LYS 204 H -0.42 0.17 0.02 -0.55 8.42 7.63 1faxA1 LYS 204 HA -0.23 0.04 0.35 -0.75 4.32 3.73 1faxA1 LYS 204 HB2 -0.22 0.10 -0.13 -0.04 1.87 1.59 1faxA1 LYS 204 HB3 -0.13 0.04 0.19 -0.04 1.79 1.85 1faxA1 LYS 204 HG2 -0.35 0.01 0.06 -0.04 1.46 1.14 1faxA1 LYS 204 HG3 -1.23 -0.04 -0.03 -0.04 1.46 0.12 1faxA1 LYS 204 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.58 1faxA1 LYS 204 HD3 -0.09 0.02 0.02 -0.04 1.68 1.59 1faxA1 LYS 204 HE2 -0.12 0.00 0.01 -0.04 2.99 2.84 1faxA1 LYS 204 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 1faxA1 ASP 205 H -0.11 0.05 -0.18 -0.55 8.40 7.61 1faxA1 ASP 205 HA -0.03 -0.01 0.23 -0.75 4.63 4.06 1faxA1 ASP 205 HB2 0.01 0.21 -0.06 -0.04 2.71 2.83 1faxA1 ASP 205 HB3 0.05 -0.00 0.03 -0.04 2.70 2.74 1faxA1 THR 206 H 0.05 0.57 -0.57 -0.55 8.28 7.78 1faxA1 THR 206 HA 0.01 0.07 0.68 -0.75 4.39 4.40 1faxA1 THR 206 HB 0.18 0.03 0.10 -0.04 4.32 4.59 1faxA1 THR 206 HG23 -0.41 0.00 -0.03 -0.04 1.22 0.74 1faxA1 TYR 207 H 0.02 0.19 0.17 -0.55 8.29 8.12 1faxA1 TYR 207 HA -0.09 0.20 0.98 -0.75 4.56 4.89 1faxA1 TYR 207 HB2 -0.59 0.02 0.16 -0.04 3.06 2.61 1faxA1 TYR 207 HB3 -0.79 -0.03 -0.08 -0.04 2.98 2.04 1faxA1 TYR 207 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.96 1faxA1 TYR 207 HE2 0.15 0.00 -0.10 -0.04 6.85 6.86 1faxA1 PHE 208 H 0.14 0.73 0.32 -0.55 8.34 8.98 1faxA1 PHE 208 HA -0.03 0.31 0.94 -0.75 4.62 5.09 1faxA1 PHE 208 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1faxA1 PHE 208 HB3 0.07 0.06 -0.07 -0.04 3.06 3.08 1faxA1 PHE 208 HD2 0.15 0.06 -0.24 -0.04 7.28 7.21 1faxA1 PHE 208 HE2 0.25 0.07 -0.06 -0.04 7.38 7.59 1faxA1 PHE 208 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 1faxA1 VAL 209 H 0.05 0.74 0.26 -0.55 8.24 8.74 1faxA1 VAL 209 HA -0.01 0.01 0.58 -0.75 4.13 3.96 1faxA1 VAL 209 HB 0.08 -0.02 0.10 -0.04 2.12 2.23 1faxA1 VAL 209 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.84 1faxA1 VAL 209 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.79 1faxA1 THR 210 H 0.15 0.51 0.48 -0.55 8.28 8.88 1faxA1 THR 210 HA 0.09 0.12 0.94 -0.75 4.39 4.79 1faxA1 THR 210 HB 0.05 -0.07 -0.05 -0.04 4.32 4.21 1faxA1 THR 210 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 1faxA1 GLY 211 H 0.26 0.57 0.38 -0.55 8.43 9.10 1faxA1 GLY 211 HA2 0.31 0.05 0.73 -0.51 4.01 4.59 1faxA1 GLY 211 HA3 0.49 0.05 0.32 -0.51 4.01 4.36 1faxA1 ILE 212 H 0.21 0.42 0.27 -0.55 8.25 8.60 1faxA1 ILE 212 HA 0.16 0.32 0.95 -0.75 4.18 4.85 1faxA1 ILE 212 HB 0.09 -0.02 -0.17 -0.04 1.89 1.76 1faxA1 ILE 212 HG12 0.12 -0.06 -0.09 -0.04 1.49 1.43 1faxA1 ILE 212 HG13 0.10 -0.10 0.13 -0.04 1.21 1.30 1faxA1 ILE 212 HG23 0.10 0.05 -0.24 -0.04 0.93 0.79 1faxA1 ILE 212 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1faxA1 VAL 213 H 0.19 0.76 0.08 -0.55 8.24 8.72 1faxA1 VAL 213 HA 0.30 0.04 0.38 -0.75 4.13 4.09 1faxA1 VAL 213 HB 0.15 0.01 0.11 -0.04 2.12 2.34 1faxA1 VAL 213 HG13 0.06 -0.00 -0.30 -0.04 0.97 0.68 1faxA1 VAL 213 HG23 0.29 0.07 -0.11 -0.04 0.95 1.16 1faxA1 SER 214 H -0.16 0.40 0.38 -0.55 8.46 8.54 1faxA1 SER 214 HA 0.31 0.06 0.85 -0.75 4.49 4.96 1faxA1 SER 214 HB2 0.08 -0.05 0.09 -0.04 3.95 4.03 1faxA1 SER 214 HB3 -0.17 0.02 0.12 -0.04 3.93 3.86 1faxA1 TRP 215 H -0.34 0.36 0.25 -0.55 7.97 7.69 1faxA1 TRP 215 HE1 0.09 0.03 -0.06 -0.04 10.20 10.21 1faxA1 TRP 215 HA -0.07 0.16 0.72 -0.75 4.62 4.68 1faxA1 TRP 215 HB2 -0.29 -0.08 0.14 -0.04 3.23 2.96 1faxA1 TRP 215 HB3 -0.26 0.06 -0.19 -0.04 3.23 2.79 1faxA1 TRP 215 HD1 0.32 -0.07 -0.09 -0.04 7.22 7.34 1faxA1 TRP 215 HE3 -0.13 -0.08 -0.10 -0.04 7.59 7.24 1faxA1 TRP 215 HZ2 0.01 0.05 -0.09 -0.04 7.44 7.37 1faxA1 TRP 215 HZ3 0.07 -0.06 -0.08 -0.04 7.13 7.02 1faxA1 TRP 215 HH2 0.09 0.08 -0.15 -0.04 7.19 7.16 1faxA1 GLY 216 H 0.38 0.23 0.15 -0.55 8.43 8.64 1faxA1 GLY 216 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1faxA1 GLY 216 HA3 -0.08 0.18 0.68 -0.51 4.01 4.28 1faxA1 GLU 217 H 0.12 0.21 0.05 -0.55 8.60 8.44 1faxA1 GLU 217 HA 0.13 0.03 0.60 -0.75 4.29 4.29 1faxA1 GLU 217 HB2 0.09 0.02 0.16 -0.04 2.09 2.32 1faxA1 GLU 217 HB3 0.08 0.05 0.06 -0.04 1.99 2.13 1faxA1 GLU 217 HG2 0.23 0.04 0.01 -0.04 2.34 2.58 1faxA1 GLU 217 HG3 0.37 -0.07 -0.00 -0.04 2.34 2.59 1faxA1 GLY 218 H 0.06 0.32 0.31 -0.55 8.43 8.57 1faxA1 GLY 218 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1faxA1 GLY 218 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 1faxA1 CYS 220 H 0.03 0.27 0.11 -0.55 8.50 8.36 1faxA1 CYS 220 HA 0.03 0.17 0.65 -0.75 4.58 4.67 1faxA1 CYS 220 HB2 0.05 0.02 -0.15 -0.04 2.97 2.85 1faxA1 CYS 220 HB3 0.04 0.14 -0.21 -0.04 2.97 2.90 1faxA1 ALA 221 H 0.04 0.18 -0.05 -0.55 8.40 8.02 1faxA1 ALA 221 HA 0.05 0.15 0.13 -0.75 4.34 3.92 1faxA1 ALA 221 HB3 0.05 0.00 -0.18 -0.04 1.41 1.24 1faxA1 ARG 222 H 0.00 0.01 -0.53 -0.55 8.46 7.39 1faxA1 ARG 222 HA -0.00 -0.00 0.27 -0.75 4.34 3.86 1faxA1 ARG 222 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.77 1faxA1 ARG 222 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.65 1faxA1 ARG 222 HG2 -0.02 0.10 -0.29 -0.04 1.67 1.42 1faxA1 ARG 222 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.56 1faxA1 ARG 222 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 1faxA1 ARG 222 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1faxA1 LYS 223 H -0.02 0.09 0.20 -0.55 8.42 8.14 1faxA1 LYS 223 HA -0.04 0.23 0.57 -0.75 4.32 4.32 1faxA1 LYS 223 HB2 -0.01 0.04 0.22 -0.04 1.87 2.08 1faxA1 LYS 223 HB3 -0.02 -0.06 0.24 -0.04 1.79 1.90 1faxA1 LYS 223 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.31 1faxA1 LYS 223 HG3 -0.02 0.00 0.12 -0.04 1.46 1.53 1faxA1 LYS 223 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1faxA1 LYS 223 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1faxA1 LYS 223 HE2 -0.01 0.02 0.07 -0.04 2.99 3.03 1faxA1 LYS 223 HE3 -0.01 0.04 0.09 -0.04 2.99 3.07 1faxA1 GLY 223 H -0.12 0.78 0.47 -0.55 8.43 9.01 1faxA1 GLY 223 HA2 -0.11 -0.10 0.33 -0.51 4.01 3.62 1faxA1 GLY 223 HA3 -0.08 0.13 0.79 -0.51 4.01 4.34 1faxA1 LYS 224 H -0.19 0.70 0.09 -0.55 8.42 8.47 1faxA1 LYS 224 HA -0.24 0.16 0.82 -0.75 4.32 4.31 1faxA1 LYS 224 HB2 -0.07 0.05 -0.09 -0.04 1.87 1.72 1faxA1 LYS 224 HB3 -0.04 -0.13 0.07 -0.04 1.79 1.64 1faxA1 LYS 224 HG2 -0.06 0.01 -0.30 -0.04 1.46 1.07 1faxA1 LYS 224 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1faxA1 LYS 224 HD2 0.03 -0.15 -0.06 -0.04 1.69 1.46 1faxA1 LYS 224 HD3 -0.03 0.12 -0.21 -0.04 1.68 1.52 1faxA1 LYS 224 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.85 1faxA1 LYS 224 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1faxA1 TYR 225 H -0.03 0.15 0.09 -0.55 8.29 7.95 1faxA1 TYR 225 HA -0.02 0.26 0.72 -0.75 4.56 4.76 1faxA1 TYR 225 HB2 -0.09 -0.05 -0.15 -0.04 3.06 2.73 1faxA1 TYR 225 HB3 -0.07 -0.01 -0.25 -0.04 2.98 2.61 1faxA1 TYR 225 HD2 -0.02 -0.02 -0.43 -0.04 7.15 6.64 1faxA1 TYR 225 HE2 0.00 -0.06 -0.24 -0.04 6.85 6.52 1faxA1 GLY 226 H 0.05 0.22 0.12 -0.55 8.43 8.27 1faxA1 GLY 226 HA2 -0.23 0.10 0.87 -0.51 4.01 4.24 1faxA1 GLY 226 HA3 -0.22 0.03 0.42 -0.51 4.01 3.73 1faxA1 ILE 227 H -0.67 0.55 0.34 -0.55 8.25 7.92 1faxA1 ILE 227 HA -0.63 0.25 1.28 -0.75 4.18 4.31 1faxA1 ILE 227 HB -0.63 0.01 -0.04 -0.04 1.89 1.19 1faxA1 ILE 227 HG12 -2.83 -0.01 -0.15 -0.04 1.49 -1.54 1faxA1 ILE 227 HG13 -1.33 0.02 0.03 -0.04 1.21 -0.11 1faxA1 ILE 227 HG23 -0.61 0.01 -0.21 -0.04 0.93 0.08 1faxA1 ILE 227 HD13 -0.83 0.00 -0.25 -0.04 0.88 -0.24 1faxA1 TYR 228 H -0.67 0.79 0.39 -0.55 8.29 8.25 1faxA1 TYR 228 HA -0.25 0.02 1.01 -0.75 4.56 4.59 1faxA1 TYR 228 HB2 -1.38 -0.00 -0.09 -0.04 3.06 1.55 1faxA1 TYR 228 HB3 -0.26 0.00 -0.17 -0.04 2.98 2.51 1faxA1 TYR 228 HD2 -0.52 -0.00 -0.29 -0.04 7.15 6.29 1faxA1 TYR 228 HE2 -0.12 0.11 -0.09 -0.04 6.85 6.71 1faxA1 THR 229 H 0.08 0.65 0.35 -0.55 8.28 8.81 1faxA1 THR 229 HA 0.15 0.17 0.93 -0.75 4.39 4.88 1faxA1 THR 229 HB 0.11 -0.10 0.02 -0.04 4.32 4.30 1faxA1 THR 229 HG23 0.11 0.00 -0.03 -0.04 1.22 1.26 1faxA1 LYS 230 H 0.33 0.69 0.11 -0.55 8.42 9.00 1faxA1 LYS 230 HA 0.39 0.14 0.49 -0.75 4.32 4.60 1faxA1 LYS 230 HB2 0.33 0.06 -0.36 -0.04 1.87 1.86 1faxA1 LYS 230 HB3 0.17 -0.01 -0.00 -0.04 1.79 1.91 1faxA1 LYS 230 HG2 0.02 -0.22 -0.10 -0.04 1.46 1.12 1faxA1 LYS 230 HG3 -0.09 0.05 -0.06 -0.04 1.46 1.32 1faxA1 LYS 230 HD2 0.03 0.08 -0.09 -0.04 1.69 1.67 1faxA1 LYS 230 HD3 0.01 0.21 0.01 -0.04 1.68 1.87 1faxA1 LYS 230 HE2 -0.06 -0.08 -0.05 -0.04 2.99 2.76 1faxA1 LYS 230 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.79 1faxA1 VAL 231 H 0.25 0.75 0.37 -0.55 8.24 9.06 1faxA1 VAL 231 HA 0.42 -0.00 0.14 -0.75 4.13 3.93 1faxA1 VAL 231 HB 0.17 0.17 -0.29 -0.04 2.12 2.13 1faxA1 VAL 231 HG13 0.18 -0.00 -0.19 -0.04 0.97 0.91 1faxA1 VAL 231 HG23 0.20 -0.00 -0.22 -0.04 0.95 0.88 1faxA1 THR 232 H 0.09 0.23 -0.26 -0.55 8.28 7.79 1faxA1 THR 232 HA 0.05 0.05 0.27 -0.75 4.39 4.01 1faxA1 THR 232 HB -0.04 0.04 -0.02 -0.04 4.32 4.26 1faxA1 THR 232 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.17 1faxA1 ALA 233 H 0.02 0.54 -0.40 -0.55 8.40 8.02 1faxA1 ALA 233 HA -0.14 0.10 0.51 -0.75 4.34 4.05 1faxA1 ALA 233 HB3 -0.47 0.03 0.12 -0.04 1.41 1.05 1faxA1 PHE 234 H 0.19 0.61 -0.27 -0.55 8.34 8.32 1faxA1 PHE 234 HA 0.21 0.21 1.01 -0.75 4.62 5.30 1faxA1 PHE 234 HB2 0.24 0.10 -0.05 -0.04 3.15 3.40 1faxA1 PHE 234 HB3 0.40 -0.09 -0.00 -0.04 3.06 3.32 1faxA1 PHE 234 HD2 0.05 0.04 -0.12 -0.04 7.28 7.21 1faxA1 PHE 234 HE2 0.22 0.02 -0.06 -0.04 7.38 7.52 1faxA1 PHE 234 HZ -0.08 -0.13 -0.02 -0.04 7.32 7.05 1faxA1 LEU 235 H 0.22 0.42 0.05 -0.55 8.37 8.52 1faxA1 LEU 235 HA 0.19 0.06 0.29 -0.75 4.35 4.14 1faxA1 LEU 235 HB2 0.10 -0.06 0.08 -0.04 1.64 1.72 1faxA1 LEU 235 HB3 0.09 0.05 0.00 -0.04 1.64 1.74 1faxA1 LEU 235 HG 0.09 0.19 -0.12 -0.04 1.64 1.76 1faxA1 LEU 235 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 1faxA1 LEU 235 HD23 0.10 0.04 -0.11 -0.04 0.89 0.88 1faxA1 LYS 236 H 0.14 0.14 -0.37 -0.55 8.42 7.77 1faxA1 LYS 236 HA 0.07 0.08 0.36 -0.75 4.32 4.07 1faxA1 LYS 236 HB2 0.13 0.01 0.07 -0.04 1.87 2.04 1faxA1 LYS 236 HB3 0.09 0.04 0.01 -0.04 1.79 1.88 1faxA1 LYS 236 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 1faxA1 LYS 236 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 1faxA1 LYS 236 HD2 0.05 0.02 0.00 -0.04 1.69 1.73 1faxA1 LYS 236 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 1faxA1 LYS 236 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1faxA1 LYS 236 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1faxA1 TRP 237 H 0.37 0.24 -0.10 -0.55 7.97 7.93 1faxA1 TRP 237 HE1 -0.20 0.04 -0.03 -0.04 10.20 9.96 1faxA1 TRP 237 HA 0.01 0.00 0.39 -0.75 4.62 4.28 1faxA1 TRP 237 HB2 0.10 -0.01 0.13 -0.04 3.23 3.41 1faxA1 TRP 237 HB3 0.20 0.15 0.16 -0.04 3.23 3.70 1faxA1 TRP 237 HD1 -0.13 0.01 0.03 -0.04 7.22 7.09 1faxA1 TRP 237 HE3 0.08 0.04 -0.21 -0.04 7.59 7.46 1faxA1 TRP 237 HZ2 -0.06 0.02 -0.52 -0.04 7.44 6.83 1faxA1 TRP 237 HZ3 -0.04 -0.00 -0.26 -0.04 7.13 6.79 1faxA1 TRP 237 HH2 -0.02 -0.07 -0.30 -0.04 7.19 6.76 1faxA1 ILE 238 H 0.32 0.55 -0.27 -0.55 8.25 8.30 1faxA1 ILE 238 HA -0.28 -0.01 0.38 -0.75 4.18 3.51 1faxA1 ILE 238 HB 0.11 0.20 0.15 -0.04 1.89 2.31 1faxA1 ILE 238 HG12 0.23 -0.03 -0.10 -0.04 1.49 1.55 1faxA1 ILE 238 HG13 0.43 0.03 -0.25 -0.04 1.21 1.38 1faxA1 ILE 238 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1faxA1 ILE 238 HD13 0.20 -0.00 -0.10 -0.04 0.88 0.93 1faxA1 ASP 239 H -0.01 0.63 -0.01 -0.55 8.40 8.47 1faxA1 ASP 239 HA -0.13 -0.00 0.29 -0.75 4.63 4.03 1faxA1 ASP 239 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 1faxA1 ASP 239 HB3 -0.05 -0.01 0.01 -0.04 2.70 2.61 1faxA1 ARG 240 H -0.09 0.65 -0.19 -0.55 8.46 8.28 1faxA1 ARG 240 HA -0.10 0.03 0.36 -0.75 4.34 3.89 1faxA1 ARG 240 HB2 -0.24 0.23 0.26 -0.04 1.90 2.11 1faxA1 ARG 240 HB3 -0.20 -0.16 0.05 -0.04 1.80 1.44 1faxA1 ARG 240 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 1faxA1 ARG 240 HG3 -0.00 0.07 -0.02 -0.04 1.67 1.68 1faxA1 ARG 240 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 1faxA1 ARG 240 HD3 0.12 -0.05 -0.00 -0.04 3.22 3.25 1faxA1 SER 241 H -0.47 0.66 -0.02 -0.55 8.46 8.08 1faxA1 SER 241 HA -0.23 -0.39 0.33 -0.75 4.49 3.44 1faxA1 SER 241 HB2 -0.33 -0.00 0.03 -0.04 3.95 3.60 1faxA1 SER 241 HB3 -0.64 -0.06 0.10 -0.04 3.93 3.29 1faxA1 MET 242 H -0.35 0.69 -0.13 -0.55 8.47 8.14 1faxA1 MET 242 HA -1.42 -0.01 0.38 -0.75 4.52 2.72 1faxA1 MET 242 HB2 -0.30 0.06 0.03 -0.04 2.15 1.89 1faxA1 MET 242 HB3 -0.52 -0.05 -0.02 -0.04 2.03 1.40 1faxA1 MET 242 HG2 -0.55 -0.06 -0.07 -0.04 2.63 1.90 1faxA1 MET 242 HG3 -0.25 0.06 -0.22 -0.04 2.56 2.10 1faxA1 MET 242 HE3 -0.06 0.00 -0.08 -0.04 2.10 1.92 1faxA1 LYS 243 H -0.20 0.61 -0.14 -0.55 8.42 8.13 1faxA1 LYS 243 HA -0.09 0.03 0.76 -0.75 4.32 4.28 1faxA1 LYS 243 HB2 -0.08 0.09 0.06 -0.04 1.87 1.89 1faxA1 LYS 243 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.65 1faxA1 LYS 243 HG2 -0.10 0.21 0.05 -0.04 1.46 1.58 1faxA1 LYS 243 HG3 -0.06 -0.10 -0.02 -0.04 1.46 1.25 1faxA1 LYS 243 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1faxA1 LYS 243 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 1faxA1 LYS 243 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1faxA1 LYS 243 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1faxA1 THR 244 H -0.12 0.47 -0.16 -0.55 8.28 7.92 1faxA1 THR 244 HA -0.05 0.07 0.38 -0.75 4.39 4.02 1faxA1 THR 244 HB -0.02 0.05 0.40 -0.04 4.32 4.71 1faxA1 THR 244 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 1faxA1 ARG 245 H -0.12 0.03 -0.11 -0.55 8.46 7.71 1faxA1 ARG 245 HA -0.04 0.10 0.05 -0.75 4.34 3.71 1faxA1 ARG 245 HB2 -0.04 0.23 0.07 -0.04 1.90 2.11 1faxA1 ARG 245 HB3 -0.08 -0.05 -0.12 -0.04 1.80 1.51 1faxA1 ARG 245 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.58 1faxA1 ARG 245 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 1faxA1 ARG 245 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.21 1faxA1 ARG 245 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12