============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 19 1.000 1.058 -27.260 46.604 -99.200 -91.000 PHE 22 1.000 -1.156 -22.142 39.894 -99.200 -91.000 HIS 40 0.900 15.167 -29.913 42.296 -99.200 -91.000 TYR 41 0.840 9.866 -25.313 40.707 -99.200 -91.000 TYR 52 0.840 6.012 -27.169 37.577 -99.200 -91.000 PHE 54 1.000 9.373 -22.788 33.881 -99.200 -91.000 PHE 58 1.000 6.035 -12.119 27.993 -99.200 -91.000 HIS 67 0.900 20.636 3.728 29.750 -99.200 -91.000 TYR 69 0.840 17.154 -9.909 30.273 -99.200 -91.000 PHE 81 1.000 7.258 -18.598 28.288 -99.200 -91.000 PHE 88 1.000 11.997 -30.038 30.396 -99.200 -91.000 HIS 97 0.900 4.307 -6.736 32.260 -99.200 -91.000 PHE 117 1.000 3.524 -3.129 41.105 -99.200 -91.000 PHE 142 1.000 -2.369 -0.626 44.931 -99.200 -91.000 PHE 155 1.000 -9.674 -10.935 34.360 -99.200 -91.000 PHE 172 1.000 2.943 -4.396 60.109 -99.200 -91.000 TYR 174 0.840 6.533 5.635 54.985 -99.200 -91.000 PHE 184 1.000 -3.648 -16.600 52.191 -99.200 -91.000 PHE 198 1.000 1.599 -16.714 51.081 -99.200 -91.000 HIS 202 0.900 6.731 -11.223 43.331 -99.200 -91.000 PHE 225 1.000 3.741 -16.899 40.937 -99.200 -91.000 HIS 229 0.900 19.171 -17.750 39.834 -99.200 -91.000 HIS 234 0.900 28.201 -15.020 43.868 -99.200 -91.000 PHE 251 1.000 9.101 -24.867 50.119 -99.200 -91.000 PHE 265 1.000 -7.294 -31.227 59.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1phqA1 MET 1 HA 0.00 -0.09 0.23 -0.75 4.52 3.90 1phqA1 MET 1 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 1phqA1 MET 1 HB3 0.00 -0.03 0.07 -0.04 2.03 2.04 1phqA1 MET 1 HG2 0.00 -0.07 -0.05 -0.04 2.63 2.47 1phqA1 MET 1 HG3 0.00 0.09 -0.26 -0.04 2.56 2.35 1phqA1 MET 1 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.01 1phqA1 LYS 2 H 0.00 0.09 0.10 -0.55 8.42 8.06 1phqA1 LYS 2 HA 0.01 0.15 0.81 -0.75 4.32 4.53 1phqA1 LYS 2 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 1phqA1 LYS 2 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1phqA1 LYS 2 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 1phqA1 LYS 2 HG3 0.00 0.15 -0.23 -0.04 1.46 1.34 1phqA1 LYS 2 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1phqA1 LYS 2 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1phqA1 LYS 2 HE2 0.00 0.08 -0.01 -0.04 2.99 3.03 1phqA1 LYS 2 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1phqA1 GLN 3 H 0.01 0.07 0.15 -0.55 8.47 8.15 1phqA1 GLN 3 HA 0.01 0.19 0.69 -0.75 4.36 4.49 1phqA1 GLN 3 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1phqA1 GLN 3 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1phqA1 GLN 3 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1phqA1 GLN 3 HG3 0.01 -0.13 -0.04 -0.04 2.39 2.20 1phqA1 GLN 3 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1phqA1 GLN 3 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 1phqA1 LYS 4 H 0.00 0.37 0.24 -0.55 8.42 8.48 1phqA1 LYS 4 HA 0.00 0.13 0.83 -0.75 4.32 4.53 1phqA1 LYS 4 HB2 0.00 0.08 0.02 -0.04 1.87 1.94 1phqA1 LYS 4 HB3 -0.00 0.08 -0.05 -0.04 1.79 1.78 1phqA1 LYS 4 HG2 -0.00 -0.03 -0.20 -0.04 1.46 1.19 1phqA1 LYS 4 HG3 0.00 -0.13 0.16 -0.04 1.46 1.44 1phqA1 LYS 4 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1phqA1 LYS 4 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1phqA1 LYS 4 HE2 -0.00 -0.05 0.10 -0.04 2.99 3.00 1phqA1 LYS 4 HE3 -0.00 -0.01 0.11 -0.04 2.99 3.05 1phqA1 VAL 5 H 0.00 0.21 0.19 -0.55 8.24 8.10 1phqA1 VAL 5 HA 0.01 0.37 1.00 -0.75 4.13 4.75 1phqA1 VAL 5 HB 0.00 0.01 0.13 -0.04 2.12 2.22 1phqA1 VAL 5 HG13 0.00 -0.06 -0.10 -0.04 0.97 0.78 1phqA1 VAL 5 HG23 0.01 0.01 -0.26 -0.04 0.95 0.66 1phqA1 VAL 6 H 0.01 0.41 0.16 -0.55 8.24 8.28 1phqA1 VAL 6 HA -0.00 0.20 0.86 -0.75 4.13 4.44 1phqA1 VAL 6 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1phqA1 VAL 6 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.83 1phqA1 VAL 6 HG23 -0.02 0.08 -0.05 -0.04 0.95 0.92 1phqA1 SER 7 H 0.00 0.09 -0.20 -0.55 8.46 7.81 1phqA1 SER 7 HA 0.00 -0.12 0.55 -0.75 4.49 4.17 1phqA1 SER 7 HB2 -0.01 0.29 -0.13 -0.04 3.95 4.06 1phqA1 SER 7 HB3 -0.00 -0.18 0.12 -0.04 3.93 3.82 1phqA1 ILE 8 H -0.02 0.25 0.20 -0.55 8.25 8.13 1phqA1 ILE 8 HA -0.01 0.14 0.85 -0.75 4.18 4.41 1phqA1 ILE 8 HB -0.05 -0.06 0.16 -0.04 1.89 1.90 1phqA1 ILE 8 HG12 0.01 -0.07 -0.10 -0.04 1.49 1.29 1phqA1 ILE 8 HG13 0.01 0.08 -0.03 -0.04 1.21 1.23 1phqA1 ILE 8 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1phqA1 ILE 8 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1phqA1 GLY 9 H -0.01 0.21 0.11 -0.55 8.43 8.20 1phqA1 GLY 9 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 1phqA1 GLY 9 HA3 -0.01 -0.00 0.45 -0.51 4.01 3.94 1phqA1 ASP 10 H -0.02 0.13 0.18 -0.55 8.40 8.14 1phqA1 ASP 10 HA -0.01 0.09 0.42 -0.75 4.63 4.38 1phqA1 ASP 10 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 1phqA1 ASP 10 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 1phqA1 ILE 11 H -0.03 0.41 -0.83 -0.55 8.25 7.26 1phqA1 ILE 11 HA -0.04 0.20 1.03 -0.75 4.18 4.61 1phqA1 ILE 11 HB -0.07 -0.08 0.01 -0.04 1.89 1.71 1phqA1 ILE 11 HG12 -0.06 -0.02 -0.16 -0.04 1.49 1.22 1phqA1 ILE 11 HG13 -0.05 0.13 0.08 -0.04 1.21 1.33 1phqA1 ILE 11 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 1phqA1 ILE 11 HD13 -0.12 -0.03 0.03 -0.04 0.88 0.72 1phqA1 ASN 12 H -0.03 0.24 0.08 -0.55 8.53 8.28 1phqA1 ASN 12 HA -0.00 0.03 0.88 -0.75 4.76 4.91 1phqA1 ASN 12 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 1phqA1 ASN 12 HB3 -0.00 0.02 -0.05 -0.04 2.79 2.72 1phqA1 ASN 12 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.93 1phqA1 ASN 12 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1phqA1 VAL 13 H 0.02 0.10 -0.02 -0.55 8.24 7.79 1phqA1 VAL 13 HA 0.06 0.25 0.78 -0.75 4.13 4.47 1phqA1 VAL 13 HB 0.08 -0.06 0.04 -0.04 2.12 2.14 1phqA1 VAL 13 HG13 0.19 0.02 -0.13 -0.04 0.97 1.02 1phqA1 VAL 13 HG23 0.11 0.00 -0.18 -0.04 0.95 0.85 1phqA1 ALA 14 H 0.05 0.42 0.20 -0.55 8.40 8.52 1phqA1 ALA 14 HA 0.02 0.13 0.68 -0.75 4.34 4.42 1phqA1 ALA 14 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 1phqA1 ASN 15 H 0.02 0.24 0.17 -0.55 8.53 8.41 1phqA1 ASN 15 HA 0.02 0.04 0.15 -0.75 4.76 4.22 1phqA1 ASN 15 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 1phqA1 ASN 15 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 1phqA1 ASN 15 HD21 0.00 0.21 0.06 -0.04 7.03 7.26 1phqA1 ASN 15 HD22 0.01 -0.04 0.05 -0.04 7.74 7.71 1phqA1 ASP 16 H 0.02 -0.06 -0.33 -0.55 8.40 7.48 1phqA1 ASP 16 HA 0.03 0.23 0.89 -0.75 4.63 5.03 1phqA1 ASP 16 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1phqA1 ASP 16 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 1phqA1 LEU 17 H 0.02 0.18 -0.06 -0.55 8.37 7.97 1phqA1 LEU 17 HA 0.01 0.08 0.68 -0.75 4.35 4.37 1phqA1 LEU 17 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 1phqA1 LEU 17 HB3 0.01 0.09 0.16 -0.04 1.64 1.86 1phqA1 LEU 17 HG 0.00 0.00 0.03 -0.04 1.64 1.64 1phqA1 LEU 17 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.73 1phqA1 LEU 17 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1phqA1 PRO 18 HA 0.04 0.11 0.48 -0.51 4.44 4.56 1phqA1 PRO 18 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1phqA1 PRO 18 HB3 -0.04 0.00 0.13 -0.04 2.02 2.06 1phqA1 PRO 18 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.06 1phqA1 PRO 18 HG3 -0.01 0.08 0.13 -0.04 2.03 2.18 1phqA1 PRO 18 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 1phqA1 PRO 18 HD3 -0.00 0.16 0.26 -0.04 3.65 4.02 1phqA1 PHE 19 H 0.19 0.03 0.15 -0.55 8.34 8.16 1phqA1 PHE 19 HA 0.03 0.17 0.21 -0.75 4.62 4.28 1phqA1 PHE 19 HB2 0.02 -0.11 -0.04 -0.04 3.15 2.98 1phqA1 PHE 19 HB3 0.00 0.03 0.14 -0.04 3.06 3.19 1phqA1 PHE 19 HD2 0.03 0.09 -0.28 -0.04 7.28 7.07 1phqA1 PHE 19 HE2 0.01 -0.06 -0.16 -0.04 7.38 7.13 1phqA1 PHE 19 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.20 1phqA1 VAL 20 H 0.34 0.48 0.10 -0.55 8.24 8.62 1phqA1 VAL 20 HA -0.21 0.17 0.73 -0.75 4.13 4.07 1phqA1 VAL 20 HB 0.22 0.08 0.10 -0.04 2.12 2.48 1phqA1 VAL 20 HG13 -0.52 -0.04 -0.43 -0.04 0.97 -0.07 1phqA1 VAL 20 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1phqA1 LEU 21 H -0.15 0.53 0.06 -0.55 8.37 8.26 1phqA1 LEU 21 HA 0.50 0.01 0.66 -0.75 4.35 4.77 1phqA1 LEU 21 HB2 0.42 0.05 0.04 -0.04 1.64 2.11 1phqA1 LEU 21 HB3 0.11 0.12 0.18 -0.04 1.64 2.02 1phqA1 LEU 21 HG 0.10 -0.12 -0.10 -0.04 1.64 1.48 1phqA1 LEU 21 HD13 0.35 -0.00 -0.06 -0.04 0.93 1.17 1phqA1 LEU 21 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1phqA1 PHE 22 H 0.40 0.52 0.15 -0.55 8.34 8.87 1phqA1 PHE 22 HA -0.34 0.19 0.72 -0.75 4.62 4.43 1phqA1 PHE 22 HB2 -0.06 -0.06 0.17 -0.04 3.15 3.15 1phqA1 PHE 22 HB3 -0.20 -0.02 0.08 -0.04 3.06 2.89 1phqA1 PHE 22 HD2 0.00 0.08 -0.04 -0.04 7.28 7.28 1phqA1 PHE 22 HE2 0.01 0.09 -0.11 -0.04 7.38 7.33 1phqA1 PHE 22 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.10 1phqA1 GLY 23 H -0.27 0.07 -0.55 -0.55 8.43 7.13 1phqA1 GLY 23 HA2 -0.31 -0.03 0.34 -0.51 4.01 3.50 1phqA1 GLY 23 HA3 -0.51 -0.06 0.28 -0.51 4.01 3.21 1phqA1 GLY 24 H -0.11 0.05 0.08 -0.55 8.43 7.91 1phqA1 GLY 24 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 1phqA1 GLY 24 HA3 -0.54 0.18 1.24 -0.51 4.01 4.39 1phqA1 MET 25 H -0.36 1.27 0.46 -0.55 8.47 9.29 1phqA1 MET 25 HA 0.04 0.01 0.80 -0.75 4.52 4.61 1phqA1 MET 25 HB2 0.09 -0.06 0.12 -0.04 2.15 2.26 1phqA1 MET 25 HB3 0.14 -0.00 -0.14 -0.04 2.03 1.99 1phqA1 MET 25 HG2 -0.02 0.13 0.03 -0.04 2.63 2.72 1phqA1 MET 25 HG3 0.09 0.02 -0.58 -0.04 2.56 2.04 1phqA1 MET 25 HE3 0.10 -0.01 0.04 -0.04 2.10 2.19 1phqA1 ASN 26 H 0.07 0.09 0.07 -0.55 8.53 8.21 1phqA1 ASN 26 HA 0.05 0.13 0.37 -0.75 4.76 4.56 1phqA1 ASN 26 HB2 0.04 -0.00 0.04 -0.04 2.88 2.91 1phqA1 ASN 26 HB3 0.08 -0.14 0.21 -0.04 2.79 2.90 1phqA1 ASN 26 HD21 0.04 0.02 -0.03 -0.04 7.03 7.03 1phqA1 ASN 26 HD22 -0.04 -0.04 -0.09 -0.04 7.74 7.53 1phqA1 VAL 27 H 0.10 0.10 0.12 -0.55 8.24 8.02 1phqA1 VAL 27 HA 0.07 0.17 0.79 -0.75 4.13 4.40 1phqA1 VAL 27 HB 0.14 -0.03 -0.02 -0.04 2.12 2.16 1phqA1 VAL 27 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 1phqA1 VAL 27 HG23 0.04 0.01 -0.06 -0.04 0.95 0.91 1phqA1 LEU 28 H 0.11 0.46 0.20 -0.55 8.37 8.59 1phqA1 LEU 28 HA 0.16 0.01 0.61 -0.75 4.35 4.37 1phqA1 LEU 28 HB2 0.12 0.11 0.26 -0.04 1.64 2.08 1phqA1 LEU 28 HB3 0.09 -0.06 0.03 -0.04 1.64 1.66 1phqA1 LEU 28 HG 0.20 0.02 -0.21 -0.04 1.64 1.61 1phqA1 LEU 28 HD13 -0.21 0.00 -0.20 -0.04 0.93 0.48 1phqA1 LEU 28 HD23 0.16 -0.03 -0.13 -0.04 0.89 0.86 1phqA1 GLU 29 H 0.15 0.24 0.13 -0.55 8.60 8.57 1phqA1 GLU 29 HA 0.18 0.12 0.44 -0.75 4.29 4.27 1phqA1 GLU 29 HB2 0.10 -0.09 0.16 -0.04 2.09 2.21 1phqA1 GLU 29 HB3 0.06 0.02 0.01 -0.04 1.99 2.03 1phqA1 GLU 29 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 1phqA1 GLU 29 HG3 0.19 0.06 -0.05 -0.04 2.34 2.50 1phqA1 SER 30 H 0.08 0.08 0.02 -0.55 8.46 8.10 1phqA1 SER 30 HA 0.04 0.16 0.41 -0.75 4.49 4.36 1phqA1 SER 30 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 1phqA1 SER 30 HB3 0.01 0.35 0.02 -0.04 3.93 4.27 1phqA1 ARG 31 H 0.03 0.29 0.11 -0.55 8.46 8.34 1phqA1 ARG 31 HA 0.05 0.02 0.36 -0.75 4.34 4.02 1phqA1 ARG 31 HB2 0.04 0.09 0.01 -0.04 1.90 2.00 1phqA1 ARG 31 HB3 0.03 0.09 0.12 -0.04 1.80 1.99 1phqA1 ARG 31 HG2 0.01 0.10 0.04 -0.04 1.67 1.78 1phqA1 ARG 31 HG3 0.02 -0.15 0.13 -0.04 1.67 1.63 1phqA1 ARG 31 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1phqA1 ARG 31 HD3 0.02 0.05 -0.26 -0.04 3.22 3.00 1phqA1 ASP 32 H 0.02 0.08 -0.24 -0.55 8.40 7.72 1phqA1 ASP 32 HA 0.02 0.10 0.28 -0.75 4.63 4.28 1phqA1 ASP 32 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.61 1phqA1 ASP 32 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 1phqA1 LEU 33 H 0.03 0.13 -0.39 -0.55 8.37 7.59 1phqA1 LEU 33 HA 0.00 0.11 0.58 -0.75 4.35 4.28 1phqA1 LEU 33 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 1phqA1 LEU 33 HB3 0.03 -0.02 0.20 -0.04 1.64 1.81 1phqA1 LEU 33 HG -0.02 0.03 -0.23 -0.04 1.64 1.39 1phqA1 LEU 33 HD13 -0.12 0.00 0.02 -0.04 0.93 0.79 1phqA1 LEU 33 HD23 0.03 -0.03 0.04 -0.04 0.89 0.88 1phqA1 ALA 34 H 0.06 0.63 0.15 -0.55 8.40 8.69 1phqA1 ALA 34 HA 0.15 0.00 0.32 -0.75 4.34 4.06 1phqA1 ALA 34 HB3 0.14 -0.04 0.01 -0.04 1.41 1.48 1phqA1 MET 35 H 0.05 0.29 -0.01 -0.55 8.47 8.26 1phqA1 MET 35 HA -0.07 -0.01 0.28 -0.75 4.52 3.97 1phqA1 MET 35 HB2 0.08 0.08 0.01 -0.04 2.15 2.27 1phqA1 MET 35 HB3 0.23 0.02 -0.04 -0.04 2.03 2.20 1phqA1 MET 35 HG2 0.12 -0.05 0.03 -0.04 2.63 2.69 1phqA1 MET 35 HG3 0.07 0.08 0.04 -0.04 2.56 2.72 1phqA1 MET 35 HE3 0.05 -0.02 -0.11 -0.04 2.10 1.97 1phqA1 ARG 36 H 0.01 0.32 -0.30 -0.55 8.46 7.94 1phqA1 ARG 36 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1phqA1 ARG 36 HB2 -0.00 0.05 0.20 -0.04 1.90 2.11 1phqA1 ARG 36 HB3 -0.01 0.13 0.21 -0.04 1.80 2.09 1phqA1 ARG 36 HG2 -0.03 -0.05 -0.13 -0.04 1.67 1.41 1phqA1 ARG 36 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 1phqA1 ARG 36 HD2 -0.02 0.01 0.03 -0.04 3.22 3.21 1phqA1 ARG 36 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1phqA1 ILE 37 H 0.00 0.79 -0.06 -0.55 8.25 8.44 1phqA1 ILE 37 HA -0.01 -0.06 0.49 -0.75 4.18 3.85 1phqA1 ILE 37 HB 0.15 0.22 0.22 -0.04 1.89 2.45 1phqA1 ILE 37 HG12 -0.04 -0.09 0.04 -0.04 1.49 1.36 1phqA1 ILE 37 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.21 1phqA1 ILE 37 HG23 0.28 -0.03 -0.20 -0.04 0.93 0.94 1phqA1 ILE 37 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.85 1phqA1 CYS 38 H -0.10 0.45 -0.05 -0.55 8.50 8.26 1phqA1 CYS 38 HA -0.02 -0.05 0.32 -0.75 4.58 4.07 1phqA1 CYS 38 HB2 -0.96 -0.08 -0.05 -0.04 2.97 1.84 1phqA1 CYS 38 HB3 -0.64 0.11 0.01 -0.04 2.97 2.41 1phqA1 GLU 39 H -0.20 0.32 -0.86 -0.55 8.60 7.31 1phqA1 GLU 39 HA -0.42 0.06 0.42 -0.75 4.29 3.60 1phqA1 GLU 39 HB2 -0.11 0.12 0.10 -0.04 2.09 2.16 1phqA1 GLU 39 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 1phqA1 GLU 39 HG2 0.08 0.01 -0.04 -0.04 2.34 2.35 1phqA1 GLU 39 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.25 1phqA1 HIS 40 H -0.01 0.37 0.04 -0.55 8.41 8.27 1phqA1 HIS 40 HA -0.10 0.06 0.43 -0.75 4.63 4.26 1phqA1 HIS 40 HB2 -0.12 0.03 0.12 -0.04 3.26 3.27 1phqA1 HIS 40 HB3 -0.22 0.01 0.11 -0.04 3.20 3.06 1phqA1 HIS 40 HD2 -0.07 -0.04 0.12 -0.04 6.97 6.93 1phqA1 HIS 40 HE1 -0.05 0.23 0.10 -0.04 7.75 7.99 1phqA1 TYR 41 H -0.12 0.33 -0.11 -0.55 8.29 7.83 1phqA1 TYR 41 HA -0.25 -0.01 0.31 -0.75 4.56 3.86 1phqA1 TYR 41 HB2 -0.27 0.09 0.06 -0.04 3.06 2.89 1phqA1 TYR 41 HB3 -0.83 0.06 -0.07 -0.04 2.98 2.10 1phqA1 TYR 41 HD2 0.10 0.06 -0.05 -0.04 7.15 7.22 1phqA1 TYR 41 HE2 0.09 0.14 0.06 -0.04 6.85 7.10 1phqA1 VAL 42 H -0.29 0.33 -0.20 -0.55 8.24 7.52 1phqA1 VAL 42 HA -0.31 -0.02 0.27 -0.75 4.13 3.32 1phqA1 VAL 42 HB -0.19 0.13 0.12 -0.04 2.12 2.13 1phqA1 VAL 42 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 1phqA1 VAL 42 HG23 -0.30 0.02 0.04 -0.04 0.95 0.66 1phqA1 THR 43 H -0.06 0.47 -0.21 -0.55 8.28 7.93 1phqA1 THR 43 HA -0.01 0.01 0.44 -0.75 4.39 4.08 1phqA1 THR 43 HB 0.08 0.06 0.23 -0.04 4.32 4.65 1phqA1 THR 43 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 1phqA1 VAL 44 H 0.01 0.72 0.09 -0.55 8.24 8.51 1phqA1 VAL 44 HA 0.02 -0.04 0.35 -0.75 4.13 3.71 1phqA1 VAL 44 HB -0.16 0.10 0.11 -0.04 2.12 2.14 1phqA1 VAL 44 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.69 1phqA1 VAL 44 HG23 0.02 -0.05 0.05 -0.04 0.95 0.93 1phqA1 THR 45 H -0.08 1.01 -0.13 -0.55 8.28 8.53 1phqA1 THR 45 HA -0.02 -0.02 0.36 -0.75 4.39 3.95 1phqA1 THR 45 HB -0.04 0.21 0.00 -0.04 4.32 4.45 1phqA1 THR 45 HG23 -0.17 0.00 -0.20 -0.04 1.22 0.81 1phqA1 GLN 46 H -0.05 0.57 0.11 -0.55 8.47 8.55 1phqA1 GLN 46 HA -0.03 -0.03 0.37 -0.75 4.36 3.91 1phqA1 GLN 46 HB2 -0.02 0.19 0.21 -0.04 2.15 2.49 1phqA1 GLN 46 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1phqA1 GLN 46 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 1phqA1 GLN 46 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.37 1phqA1 GLN 46 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 1phqA1 GLN 46 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1phqA1 LYS 47 H -0.01 0.68 -0.23 -0.55 8.42 8.30 1phqA1 LYS 47 HA -0.01 -0.02 0.41 -0.75 4.32 3.95 1phqA1 LYS 47 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1phqA1 LYS 47 HB3 0.01 0.03 0.09 -0.04 1.79 1.87 1phqA1 LYS 47 HG2 0.01 0.03 -0.18 -0.04 1.46 1.27 1phqA1 LYS 47 HG3 0.00 -0.05 0.06 -0.04 1.46 1.44 1phqA1 LYS 47 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1phqA1 LYS 47 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1phqA1 LYS 47 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1phqA1 LYS 47 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1phqA1 LEU 48 H -0.02 0.57 -0.19 -0.55 8.37 8.19 1phqA1 LEU 48 HA -0.01 0.09 0.88 -0.75 4.35 4.55 1phqA1 LEU 48 HB2 -0.01 0.17 0.11 -0.04 1.64 1.86 1phqA1 LEU 48 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.50 1phqA1 LEU 48 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1phqA1 LEU 48 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1phqA1 LEU 48 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1phqA1 GLY 49 H -0.03 0.51 0.00 -0.55 8.43 8.37 1phqA1 GLY 49 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 1phqA1 GLY 49 HA3 -0.04 0.04 0.55 -0.51 4.01 4.05 1phqA1 ILE 50 H -0.07 0.23 -0.02 -0.55 8.25 7.85 1phqA1 ILE 50 HA -0.20 0.23 0.81 -0.75 4.18 4.27 1phqA1 ILE 50 HB -0.10 -0.11 0.02 -0.04 1.89 1.66 1phqA1 ILE 50 HG12 -0.15 -0.13 -0.06 -0.04 1.49 1.11 1phqA1 ILE 50 HG13 -0.20 0.16 -0.03 -0.04 1.21 1.10 1phqA1 ILE 50 HG23 -0.51 0.10 -0.07 -0.04 0.93 0.40 1phqA1 ILE 50 HD13 -0.04 -0.05 -0.62 -0.04 0.88 0.12 1phqA1 PRO 51 HA -0.07 0.02 0.43 -0.51 4.44 4.30 1phqA1 PRO 51 HB2 -0.18 -0.06 0.04 -0.04 2.28 2.04 1phqA1 PRO 51 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 1phqA1 PRO 51 HG2 -0.12 0.13 -0.03 -0.04 2.03 1.97 1phqA1 PRO 51 HG3 -0.09 0.02 0.03 -0.04 2.03 1.94 1phqA1 PRO 51 HD2 -0.32 0.35 0.22 -0.04 3.68 3.90 1phqA1 PRO 51 HD3 -0.16 0.16 0.10 -0.04 3.65 3.70 1phqA1 TYR 52 H -0.03 0.17 0.22 -0.55 8.29 8.11 1phqA1 TYR 52 HA -0.20 0.26 0.96 -0.75 4.56 4.83 1phqA1 TYR 52 HB2 -0.10 0.10 -0.16 -0.04 3.06 2.86 1phqA1 TYR 52 HB3 -0.08 -0.01 0.01 -0.04 2.98 2.85 1phqA1 TYR 52 HD2 -0.11 0.00 -0.14 -0.04 7.15 6.86 1phqA1 TYR 52 HE2 -0.46 -0.10 -0.15 -0.04 6.85 6.10 1phqA1 VAL 53 H -1.45 0.55 0.24 -0.55 8.24 7.03 1phqA1 VAL 53 HA -0.42 -0.01 0.59 -0.75 4.13 3.53 1phqA1 VAL 53 HB -0.62 -0.02 -0.06 -0.04 2.12 1.38 1phqA1 VAL 53 HG13 -0.25 0.00 -0.10 -0.04 0.97 0.57 1phqA1 VAL 53 HG23 -0.84 0.06 -0.42 -0.04 0.95 -0.29 1phqA1 PHE 54 H -0.15 0.43 0.12 -0.55 8.34 8.19 1phqA1 PHE 54 HA -0.33 0.07 0.60 -0.75 4.62 4.21 1phqA1 PHE 54 HB2 0.36 -0.03 -0.02 -0.04 3.15 3.41 1phqA1 PHE 54 HB3 0.03 0.17 0.11 -0.04 3.06 3.33 1phqA1 PHE 54 HD2 0.17 -0.01 -0.13 -0.04 7.28 7.28 1phqA1 PHE 54 HE2 0.22 -0.05 -0.20 -0.04 7.38 7.31 1phqA1 PHE 54 HZ 0.13 -0.12 -0.14 -0.04 7.32 7.16 1phqA1 LYS 55 H -0.79 0.20 0.46 -0.55 8.42 7.74 1phqA1 LYS 55 HA -0.33 0.29 1.10 -0.75 4.32 4.62 1phqA1 LYS 55 HB2 -0.25 -0.02 0.07 -0.04 1.87 1.64 1phqA1 LYS 55 HB3 -0.51 0.38 -0.00 -0.04 1.79 1.62 1phqA1 LYS 55 HG2 -0.88 0.00 -0.16 -0.04 1.46 0.39 1phqA1 LYS 55 HG3 -0.41 -0.26 -0.19 -0.04 1.46 0.56 1phqA1 LYS 55 HD2 -0.10 0.07 -0.27 -0.04 1.69 1.34 1phqA1 LYS 55 HD3 0.10 -0.07 -0.15 -0.04 1.68 1.52 1phqA1 LYS 55 HE2 0.17 -0.10 -0.27 -0.04 2.99 2.75 1phqA1 LYS 55 HE3 -0.05 0.18 -0.43 -0.04 2.99 2.65 1phqA1 ALA 56 H -0.12 0.56 0.31 -0.55 8.40 8.60 1phqA1 ALA 56 HA -0.06 0.52 0.57 -0.75 4.34 4.61 1phqA1 ALA 56 HB3 0.18 -0.02 -0.17 -0.04 1.41 1.35 1phqA1 SER 57 H 0.08 0.77 0.35 -0.55 8.46 9.11 1phqA1 SER 57 HA 0.02 0.08 0.99 -0.75 4.49 4.82 1phqA1 SER 57 HB2 0.02 -0.09 0.10 -0.04 3.95 3.95 1phqA1 SER 57 HB3 -0.06 -0.01 0.15 -0.04 3.93 3.96 1phqA1 PHE 58 H -0.48 0.22 0.21 -0.55 8.34 7.73 1phqA1 PHE 58 HA 0.04 0.17 0.87 -0.75 4.62 4.95 1phqA1 PHE 58 HB2 0.03 0.01 0.04 -0.04 3.15 3.18 1phqA1 PHE 58 HB3 0.12 0.10 -0.09 -0.04 3.06 3.14 1phqA1 PHE 58 HD2 0.27 -0.03 -0.31 -0.04 7.28 7.17 1phqA1 PHE 58 HE2 0.14 -0.04 -0.08 -0.04 7.38 7.36 1phqA1 PHE 58 HZ 0.14 -0.08 0.06 -0.04 7.32 7.40 1phqA1 ASP 59 H -0.22 0.20 -0.04 -0.55 8.40 7.80 1phqA1 ASP 59 HA -0.09 0.16 0.38 -0.75 4.63 4.33 1phqA1 ASP 59 HB2 0.27 0.07 -0.31 -0.04 2.71 2.70 1phqA1 ASP 59 HB3 -0.19 -0.01 -0.11 -0.04 2.70 2.35 1phqA1 LYS 60 H -0.16 0.45 0.06 -0.55 8.42 8.21 1phqA1 LYS 60 HA -0.10 0.11 0.93 -0.75 4.32 4.50 1phqA1 LYS 60 HB2 -0.11 0.21 0.22 -0.04 1.87 2.15 1phqA1 LYS 60 HB3 -0.03 0.19 0.20 -0.04 1.79 2.10 1phqA1 LYS 60 HG2 -0.06 -0.11 -0.27 -0.04 1.46 0.98 1phqA1 LYS 60 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 1phqA1 LYS 60 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1phqA1 LYS 60 HD3 0.05 0.06 0.06 -0.04 1.68 1.82 1phqA1 LYS 60 HE2 0.01 -0.07 0.33 -0.04 2.99 3.21 1phqA1 LYS 60 HE3 0.01 0.05 0.07 -0.04 2.99 3.08 1phqA1 ALA 61 H -0.50 0.15 -0.12 -0.55 8.40 7.38 1phqA1 ALA 61 HA -0.14 0.03 0.30 -0.75 4.34 3.78 1phqA1 ALA 61 HB3 -0.24 -0.00 0.03 -0.04 1.41 1.16 1phqA1 ASN 62 H -0.03 -0.01 -0.61 -0.55 8.53 7.35 1phqA1 ASN 62 HA -0.01 0.18 0.97 -0.75 4.76 5.14 1phqA1 ASN 62 HB2 0.01 0.05 -0.01 -0.04 2.88 2.88 1phqA1 ASN 62 HB3 0.05 -0.03 -0.06 -0.04 2.79 2.71 1phqA1 ASN 62 HD21 0.30 -0.01 -0.03 -0.04 7.03 7.25 1phqA1 ASN 62 HD22 0.39 0.00 -0.04 -0.04 7.74 8.05 1phqA1 ARG 63 H -0.01 0.32 0.20 -0.55 8.46 8.42 1phqA1 ARG 63 HA 0.02 0.09 0.38 -0.75 4.34 4.08 1phqA1 ARG 63 HB2 0.00 0.05 -0.14 -0.04 1.90 1.77 1phqA1 ARG 63 HB3 0.02 -0.18 0.13 -0.04 1.80 1.73 1phqA1 ARG 63 HG2 0.02 -0.03 0.22 -0.04 1.67 1.84 1phqA1 ARG 63 HG3 -0.01 0.28 -0.37 -0.04 1.67 1.53 1phqA1 ARG 63 HD2 -0.02 0.08 -0.01 -0.04 3.22 3.23 1phqA1 ARG 63 HD3 -0.01 -0.02 -0.21 -0.04 3.22 2.95 1phqA1 SER 64 H 0.02 0.18 0.06 -0.55 8.46 8.18 1phqA1 SER 64 HA 0.01 0.23 0.93 -0.75 4.49 4.90 1phqA1 SER 64 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 1phqA1 SER 64 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1phqA1 SER 65 H 0.02 0.22 -0.28 -0.55 8.46 7.88 1phqA1 SER 65 HA 0.05 0.04 0.31 -0.75 4.49 4.13 1phqA1 SER 65 HB2 0.09 -0.14 -0.05 -0.04 3.95 3.80 1phqA1 SER 65 HB3 0.04 0.30 0.23 -0.04 3.93 4.46 1phqA1 ILE 66 H 0.12 0.15 0.12 -0.55 8.25 8.09 1phqA1 ILE 66 HA 0.01 0.18 0.60 -0.75 4.18 4.22 1phqA1 ILE 66 HB 0.07 -0.00 0.06 -0.04 1.89 1.98 1phqA1 ILE 66 HG12 0.03 0.04 0.02 -0.04 1.49 1.53 1phqA1 ILE 66 HG13 0.02 0.05 -0.04 -0.04 1.21 1.20 1phqA1 ILE 66 HG23 -0.06 0.01 0.02 -0.04 0.93 0.86 1phqA1 ILE 66 HD13 0.07 -0.04 0.04 -0.04 0.88 0.91 1phqA1 HIS 67 H 0.29 0.01 -0.03 -0.55 8.41 8.13 1phqA1 HIS 67 HA 0.02 0.14 0.49 -0.75 4.63 4.53 1phqA1 HIS 67 HB2 0.02 -0.02 0.14 -0.04 3.26 3.36 1phqA1 HIS 67 HB3 0.02 0.04 0.18 -0.04 3.20 3.40 1phqA1 HIS 67 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1phqA1 HIS 67 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1phqA1 SER 68 H 0.05 0.66 -0.63 -0.55 8.46 8.00 1phqA1 SER 68 HA 0.09 0.15 0.62 -0.75 4.49 4.59 1phqA1 SER 68 HB2 0.06 0.15 -0.27 -0.04 3.95 3.85 1phqA1 SER 68 HB3 0.08 -0.07 0.00 -0.04 3.93 3.90 1phqA1 TYR 69 H 0.19 0.14 0.04 -0.55 8.29 8.11 1phqA1 TYR 69 HA 0.02 0.05 0.51 -0.75 4.56 4.39 1phqA1 TYR 69 HB2 0.03 0.02 0.05 -0.04 3.06 3.11 1phqA1 TYR 69 HB3 0.03 0.01 0.12 -0.04 2.98 3.11 1phqA1 TYR 69 HD2 0.03 -0.00 -0.07 -0.04 7.15 7.07 1phqA1 TYR 69 HE2 0.04 0.00 -0.26 -0.04 6.85 6.60 1phqA1 ARG 70 H 0.03 0.23 0.24 -0.55 8.46 8.41 1phqA1 ARG 70 HA -0.11 0.11 0.34 -0.75 4.34 3.92 1phqA1 ARG 70 HB2 -0.03 -0.01 0.23 -0.04 1.90 2.05 1phqA1 ARG 70 HB3 -0.07 -0.07 0.01 -0.04 1.80 1.62 1phqA1 ARG 70 HG2 -0.02 0.13 0.10 -0.04 1.67 1.84 1phqA1 ARG 70 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.67 1phqA1 ARG 70 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 1phqA1 ARG 70 HD3 -0.05 -0.12 -0.04 -0.04 3.22 2.97 1phqA1 GLY 71 H -0.28 0.19 0.02 -0.55 8.43 7.81 1phqA1 GLY 71 HA2 -1.26 0.11 0.12 -0.51 4.01 2.47 1phqA1 GLY 71 HA3 -0.30 0.08 0.43 -0.51 4.01 3.71 1phqA1 PRO 72 HA 0.15 0.03 0.35 -0.51 4.44 4.46 1phqA1 PRO 72 HB2 0.09 0.04 0.05 -0.04 2.28 2.41 1phqA1 PRO 72 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 1phqA1 PRO 72 HG2 0.10 -0.05 0.15 -0.04 2.03 2.19 1phqA1 PRO 72 HG3 0.19 0.17 0.12 -0.04 2.03 2.46 1phqA1 PRO 72 HD2 0.07 0.01 0.09 -0.04 3.68 3.81 1phqA1 PRO 72 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 1phqA1 GLY 73 H 0.11 0.25 -0.58 -0.55 8.43 7.67 1phqA1 GLY 73 HA2 0.08 -0.01 0.34 -0.51 4.01 3.91 1phqA1 GLY 73 HA3 0.04 0.11 0.70 -0.51 4.01 4.36 1phqA1 LEU 74 H 0.04 0.15 0.14 -0.55 8.37 8.16 1phqA1 LEU 74 HA -0.53 0.13 0.42 -0.75 4.35 3.62 1phqA1 LEU 74 HB2 0.03 0.01 0.14 -0.04 1.64 1.78 1phqA1 LEU 74 HB3 -0.02 -0.04 0.19 -0.04 1.64 1.72 1phqA1 LEU 74 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1phqA1 LEU 74 HD13 -0.06 0.02 -0.27 -0.04 0.93 0.59 1phqA1 LEU 74 HD23 -0.41 0.01 0.07 -0.04 0.89 0.51 1phqA1 GLU 75 H -0.04 0.10 0.02 -0.55 8.60 8.13 1phqA1 GLU 75 HA -0.05 0.12 0.47 -0.75 4.29 4.07 1phqA1 GLU 75 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1phqA1 GLU 75 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 1phqA1 GLU 75 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1phqA1 GLU 75 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1phqA1 GLU 76 H -0.02 0.07 -0.17 -0.55 8.60 7.94 1phqA1 GLU 76 HA -0.02 0.08 0.52 -0.75 4.29 4.11 1phqA1 GLU 76 HB2 0.01 -0.10 0.12 -0.04 2.09 2.08 1phqA1 GLU 76 HB3 0.01 0.56 0.17 -0.04 1.99 2.69 1phqA1 GLU 76 HG2 0.02 0.01 0.08 -0.04 2.34 2.40 1phqA1 GLU 76 HG3 0.01 -0.03 0.10 -0.04 2.34 2.37 1phqA1 GLY 77 H -0.08 0.14 -0.72 -0.55 8.43 7.23 1phqA1 GLY 77 HA2 -0.10 0.02 0.52 -0.51 4.01 3.95 1phqA1 GLY 77 HA3 -0.08 0.12 0.23 -0.51 4.01 3.77 1phqA1 MET 78 H -0.15 0.54 0.01 -0.55 8.47 8.33 1phqA1 MET 78 HA 0.19 0.05 0.35 -0.75 4.52 4.35 1phqA1 MET 78 HB2 -0.03 0.04 0.15 -0.04 2.15 2.27 1phqA1 MET 78 HB3 0.04 0.01 -0.02 -0.04 2.03 2.02 1phqA1 MET 78 HG2 -0.22 0.20 0.17 -0.04 2.63 2.74 1phqA1 MET 78 HG3 -0.07 -0.06 0.01 -0.04 2.56 2.39 1phqA1 MET 78 HE3 0.05 -0.01 -0.08 -0.04 2.10 2.02 1phqA1 LYS 79 H -0.03 0.27 -0.23 -0.55 8.42 7.88 1phqA1 LYS 79 HA 0.02 0.04 0.34 -0.75 4.32 3.96 1phqA1 LYS 79 HB2 -0.02 0.05 0.02 -0.04 1.87 1.88 1phqA1 LYS 79 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1phqA1 LYS 79 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 1phqA1 LYS 79 HG3 -0.02 0.17 0.14 -0.04 1.46 1.72 1phqA1 LYS 79 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1phqA1 LYS 79 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1phqA1 LYS 79 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1phqA1 LYS 79 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1phqA1 ILE 80 H -0.09 0.26 -0.34 -0.55 8.25 7.54 1phqA1 ILE 80 HA -0.03 -0.06 0.26 -0.75 4.18 3.61 1phqA1 ILE 80 HB -0.34 0.19 0.03 -0.04 1.89 1.73 1phqA1 ILE 80 HG12 -0.04 -0.12 0.09 -0.04 1.49 1.38 1phqA1 ILE 80 HG13 -0.09 0.20 0.18 -0.04 1.21 1.47 1phqA1 ILE 80 HG23 -0.04 -0.05 -0.05 -0.04 0.93 0.76 1phqA1 ILE 80 HD13 -0.04 -0.05 0.05 -0.04 0.88 0.80 1phqA1 PHE 81 H -0.11 0.46 -0.40 -0.55 8.34 7.74 1phqA1 PHE 81 HA 0.12 -0.03 0.40 -0.75 4.62 4.36 1phqA1 PHE 81 HB2 0.07 0.19 0.12 -0.04 3.15 3.50 1phqA1 PHE 81 HB3 0.11 -0.00 -0.04 -0.04 3.06 3.09 1phqA1 PHE 81 HD2 0.16 -0.03 -0.07 -0.04 7.28 7.30 1phqA1 PHE 81 HE2 0.32 -0.08 -0.19 -0.04 7.38 7.39 1phqA1 PHE 81 HZ 0.28 0.02 -0.26 -0.04 7.32 7.32 1phqA1 GLN 82 H 0.16 0.42 0.02 -0.55 8.47 8.53 1phqA1 GLN 82 HA 0.10 0.06 0.41 -0.75 4.36 4.17 1phqA1 GLN 82 HB2 0.05 -0.01 0.25 -0.04 2.15 2.39 1phqA1 GLN 82 HB3 0.04 -0.05 0.07 -0.04 2.02 2.05 1phqA1 GLN 82 HG2 0.10 0.15 0.14 -0.04 2.40 2.76 1phqA1 GLN 82 HG3 0.04 -0.13 0.09 -0.04 2.39 2.35 1phqA1 GLN 82 HE21 0.04 0.04 -0.03 -0.04 6.97 6.98 1phqA1 GLN 82 HE22 0.04 -0.08 -0.05 -0.04 7.69 7.56 1phqA1 GLU 83 H 0.04 0.28 -0.10 -0.55 8.60 8.28 1phqA1 GLU 83 HA 0.01 -0.02 0.26 -0.75 4.29 3.79 1phqA1 GLU 83 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1phqA1 GLU 83 HB3 0.03 0.13 -0.01 -0.04 1.99 2.10 1phqA1 GLU 83 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.29 1phqA1 GLU 83 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1phqA1 LEU 84 H 0.11 0.47 -0.85 -0.55 8.37 7.55 1phqA1 LEU 84 HA 0.12 -0.00 0.63 -0.75 4.35 4.35 1phqA1 LEU 84 HB2 0.20 0.26 0.24 -0.04 1.64 2.30 1phqA1 LEU 84 HB3 0.12 -0.09 -0.01 -0.04 1.64 1.63 1phqA1 LEU 84 HG 0.11 0.02 -0.03 -0.04 1.64 1.70 1phqA1 LEU 84 HD13 0.24 -0.07 -0.06 -0.04 0.93 0.99 1phqA1 LEU 84 HD23 0.07 -0.05 -0.05 -0.04 0.89 0.82 1phqA1 LYS 85 H 0.12 0.54 0.22 -0.55 8.42 8.74 1phqA1 LYS 85 HA 0.10 0.05 0.44 -0.75 4.32 4.16 1phqA1 LYS 85 HB2 0.05 -0.06 0.13 -0.04 1.87 1.95 1phqA1 LYS 85 HB3 0.06 0.02 0.10 -0.04 1.79 1.93 1phqA1 LYS 85 HG2 0.12 -0.06 0.07 -0.04 1.46 1.54 1phqA1 LYS 85 HG3 0.11 0.28 0.24 -0.04 1.46 2.04 1phqA1 LYS 85 HD2 0.10 0.01 -0.00 -0.04 1.69 1.76 1phqA1 LYS 85 HD3 0.06 -0.07 0.07 -0.04 1.68 1.70 1phqA1 LYS 85 HE2 0.04 -0.14 0.09 -0.04 2.99 2.93 1phqA1 LYS 85 HE3 0.04 0.23 0.06 -0.04 2.99 3.27 1phqA1 GLN 86 H 0.02 0.29 -0.11 -0.55 8.47 8.12 1phqA1 GLN 86 HA -0.01 0.04 0.37 -0.75 4.36 4.01 1phqA1 GLN 86 HB2 -0.04 -0.01 -0.03 -0.04 2.15 2.03 1phqA1 GLN 86 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1phqA1 GLN 86 HG2 -0.02 0.10 -0.13 -0.04 2.40 2.31 1phqA1 GLN 86 HG3 -0.08 0.06 -0.05 -0.04 2.39 2.28 1phqA1 GLN 86 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1phqA1 GLN 86 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.61 1phqA1 THR 87 H -0.13 0.23 -0.27 -0.55 8.28 7.56 1phqA1 THR 87 HA -0.29 -0.03 0.34 -0.75 4.39 3.65 1phqA1 THR 87 HB -0.76 0.10 0.17 -0.04 4.32 3.78 1phqA1 THR 87 HG23 -1.06 -0.04 -0.03 -0.04 1.22 0.04 1phqA1 PHE 88 H -0.02 0.40 -0.17 -0.55 8.34 7.99 1phqA1 PHE 88 HA -0.02 0.21 1.05 -0.75 4.62 5.11 1phqA1 PHE 88 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.03 1phqA1 PHE 88 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.94 1phqA1 PHE 88 HD2 -0.06 0.06 -0.04 -0.04 7.28 7.20 1phqA1 PHE 88 HE2 -0.06 -0.07 -0.06 -0.04 7.38 7.15 1phqA1 PHE 88 HZ -0.04 -0.08 -0.11 -0.04 7.32 7.05 1phqA1 GLY 89 H 0.08 0.89 0.26 -0.55 8.43 9.12 1phqA1 GLY 89 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 1phqA1 GLY 89 HA3 0.05 0.05 0.52 -0.51 4.01 4.11 1phqA1 VAL 90 H 0.11 0.18 0.10 -0.55 8.24 8.09 1phqA1 VAL 90 HA 0.08 0.18 0.77 -0.75 4.13 4.41 1phqA1 VAL 90 HB 0.28 -0.05 -0.04 -0.04 2.12 2.27 1phqA1 VAL 90 HG13 0.14 0.02 -0.28 -0.04 0.97 0.81 1phqA1 VAL 90 HG23 0.17 -0.00 -0.16 -0.04 0.95 0.92 1phqA1 LYS 91 H -0.01 0.18 0.15 -0.55 8.42 8.19 1phqA1 LYS 91 HA 0.01 0.16 0.57 -0.75 4.32 4.30 1phqA1 LYS 91 HB2 -0.10 0.04 0.12 -0.04 1.87 1.89 1phqA1 LYS 91 HB3 -0.05 -0.13 0.13 -0.04 1.79 1.70 1phqA1 LYS 91 HG2 -0.05 0.05 -0.02 -0.04 1.46 1.40 1phqA1 LYS 91 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 1phqA1 LYS 91 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.45 1phqA1 LYS 91 HD3 -0.06 0.10 0.11 -0.04 1.68 1.79 1phqA1 LYS 91 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1phqA1 LYS 91 HE3 -0.04 0.14 0.02 -0.04 2.99 3.07 1phqA1 ILE 92 H -0.04 0.06 0.22 -0.55 8.25 7.94 1phqA1 ILE 92 HA -0.01 0.35 1.13 -0.75 4.18 4.90 1phqA1 ILE 92 HB -0.15 -0.04 0.16 -0.04 1.89 1.82 1phqA1 ILE 92 HG12 0.07 0.02 -0.33 -0.04 1.49 1.21 1phqA1 ILE 92 HG13 0.09 -0.02 -0.06 -0.04 1.21 1.18 1phqA1 ILE 92 HG23 -0.89 -0.01 -0.26 -0.04 0.93 -0.27 1phqA1 ILE 92 HD13 0.34 0.03 -0.06 -0.04 0.88 1.15 1phqA1 ILE 93 H -0.13 0.71 0.31 -0.55 8.25 8.60 1phqA1 ILE 93 HA -0.05 0.64 1.10 -0.75 4.18 5.12 1phqA1 ILE 93 HB 0.02 -0.09 -0.01 -0.04 1.89 1.77 1phqA1 ILE 93 HG12 0.08 -0.14 -0.40 -0.04 1.49 0.99 1phqA1 ILE 93 HG13 0.06 0.30 -0.20 -0.04 1.21 1.32 1phqA1 ILE 93 HG23 -0.12 0.01 -0.03 -0.04 0.93 0.75 1phqA1 ILE 93 HD13 0.26 -0.03 -0.17 -0.04 0.88 0.90 1phqA1 THR 94 H -0.02 0.46 0.28 -0.55 8.28 8.45 1phqA1 THR 94 HA 0.02 0.17 0.85 -0.75 4.39 4.68 1phqA1 THR 94 HB -0.14 -0.00 -0.18 -0.04 4.32 3.96 1phqA1 THR 94 HG23 0.38 0.00 -0.25 -0.04 1.22 1.31 1phqA1 ASP 95 H -0.06 0.09 0.17 -0.55 8.40 8.05 1phqA1 ASP 95 HA -0.03 0.21 0.81 -0.75 4.63 4.86 1phqA1 ASP 95 HB2 -0.22 0.07 -0.08 -0.04 2.71 2.44 1phqA1 ASP 95 HB3 -0.06 0.02 -0.12 -0.04 2.70 2.51 1phqA1 VAL 96 H -0.09 0.54 0.31 -0.55 8.24 8.44 1phqA1 VAL 96 HA 0.18 0.10 0.94 -0.75 4.13 4.61 1phqA1 VAL 96 HB 0.14 -0.17 0.04 -0.04 2.12 2.09 1phqA1 VAL 96 HG13 0.17 0.04 -0.14 -0.04 0.97 0.99 1phqA1 VAL 96 HG23 0.03 0.07 -0.07 -0.04 0.95 0.94 1phqA1 HIS 97 H 0.25 -0.03 0.21 -0.55 8.41 8.29 1phqA1 HIS 97 HA 0.06 0.27 0.90 -0.75 4.63 5.10 1phqA1 HIS 97 HB2 0.06 -0.04 -0.00 -0.04 3.26 3.24 1phqA1 HIS 97 HB3 0.05 0.03 0.11 -0.04 3.20 3.35 1phqA1 HIS 97 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.73 1phqA1 HIS 97 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 1phqA1 GLU 98 H 0.15 0.02 0.20 -0.55 8.60 8.43 1phqA1 GLU 98 HA 0.08 0.35 0.94 -0.75 4.29 4.91 1phqA1 GLU 98 HB2 0.11 -0.19 0.16 -0.04 2.09 2.13 1phqA1 GLU 98 HB3 0.07 0.05 0.13 -0.04 1.99 2.19 1phqA1 GLU 98 HG2 0.14 -0.12 -0.30 -0.04 2.34 2.02 1phqA1 GLU 98 HG3 0.08 0.01 -0.01 -0.04 2.34 2.39 1phqA1 PRO 99 HA 0.04 0.14 0.39 -0.51 4.44 4.49 1phqA1 PRO 99 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 1phqA1 PRO 99 HB3 0.02 0.13 0.09 -0.04 2.02 2.22 1phqA1 PRO 99 HG2 0.02 0.05 0.00 -0.04 2.03 2.07 1phqA1 PRO 99 HG3 0.02 0.04 -0.04 -0.04 2.03 2.00 1phqA1 PRO 99 HD2 0.04 0.10 0.19 -0.04 3.68 3.98 1phqA1 PRO 99 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1phqA1 SER 100 H 0.05 -0.08 -0.67 -0.55 8.46 7.22 1phqA1 SER 100 HA 0.03 0.21 0.64 -0.75 4.49 4.62 1phqA1 SER 100 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 1phqA1 SER 100 HB3 0.03 0.03 0.05 -0.04 3.93 4.01 1phqA1 GLN 101 H 0.08 -0.00 0.04 -0.55 8.47 8.04 1phqA1 GLN 101 HA 0.05 0.01 0.33 -0.75 4.36 3.99 1phqA1 GLN 101 HB2 0.16 0.02 0.17 -0.04 2.15 2.46 1phqA1 GLN 101 HB3 0.20 0.06 0.11 -0.04 2.02 2.34 1phqA1 GLN 101 HG2 0.10 0.01 0.10 -0.04 2.40 2.57 1phqA1 GLN 101 HG3 0.12 -0.05 0.15 -0.04 2.39 2.57 1phqA1 GLN 101 HE21 0.60 0.03 0.02 -0.04 6.97 7.57 1phqA1 GLN 101 HE22 0.42 -0.01 0.05 -0.04 7.69 8.11 1phqA1 ALA 102 H 0.06 0.05 -1.00 -0.55 8.40 6.97 1phqA1 ALA 102 HA 0.07 -0.00 0.23 -0.75 4.34 3.88 1phqA1 ALA 102 HB3 0.04 0.02 -0.04 -0.04 1.41 1.40 1phqA1 GLN 103 H 0.04 0.19 0.02 -0.55 8.47 8.17 1phqA1 GLN 103 HA 0.03 0.09 0.43 -0.75 4.36 4.16 1phqA1 GLN 103 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 1phqA1 GLN 103 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1phqA1 GLN 103 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.36 1phqA1 GLN 103 HG3 0.02 -0.03 -0.20 -0.04 2.39 2.14 1phqA1 GLN 103 HE21 0.02 0.12 0.01 -0.04 6.97 7.08 1phqA1 GLN 103 HE22 0.02 -0.06 0.01 -0.04 7.69 7.61 1phqA1 PRO 104 HA 0.01 0.04 0.41 -0.51 4.44 4.40 1phqA1 PRO 104 HB2 -0.00 -0.08 0.17 -0.04 2.28 2.33 1phqA1 PRO 104 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1phqA1 PRO 104 HG2 0.01 -0.08 -0.06 -0.04 2.03 1.86 1phqA1 PRO 104 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 1phqA1 PRO 104 HD2 0.04 0.17 -0.65 -0.04 3.68 3.20 1phqA1 PRO 104 HD3 0.03 0.08 0.09 -0.04 3.65 3.80 1phqA1 VAL 105 H 0.03 0.35 0.01 -0.55 8.24 8.08 1phqA1 VAL 105 HA 0.04 -0.09 0.33 -0.75 4.13 3.66 1phqA1 VAL 105 HB 0.09 0.21 -0.01 -0.04 2.12 2.37 1phqA1 VAL 105 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1phqA1 VAL 105 HG23 0.07 0.00 0.06 -0.04 0.95 1.04 1phqA1 ALA 106 H 0.04 0.23 -0.81 -0.55 8.40 7.31 1phqA1 ALA 106 HA 0.03 0.01 0.36 -0.75 4.34 3.99 1phqA1 ALA 106 HB3 0.03 0.08 0.17 -0.04 1.41 1.66 1phqA1 ASP 107 H 0.03 0.71 0.06 -0.55 8.40 8.65 1phqA1 ASP 107 HA 0.02 0.14 0.73 -0.75 4.63 4.77 1phqA1 ASP 107 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.59 1phqA1 ASP 107 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 1phqA1 VAL 108 H 0.03 0.19 0.00 -0.55 8.24 7.91 1phqA1 VAL 108 HA 0.05 0.03 0.44 -0.75 4.13 3.90 1phqA1 VAL 108 HB 0.08 -0.00 0.06 -0.04 2.12 2.22 1phqA1 VAL 108 HG13 0.17 -0.04 -0.04 -0.04 0.97 1.02 1phqA1 VAL 108 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1phqA1 VAL 109 H 0.02 0.58 -0.12 -0.55 8.24 8.17 1phqA1 VAL 109 HA -0.02 0.14 1.02 -0.75 4.13 4.52 1phqA1 VAL 109 HB -0.11 0.30 0.29 -0.04 2.12 2.56 1phqA1 VAL 109 HG13 -0.22 -0.06 -0.21 -0.04 0.97 0.44 1phqA1 VAL 109 HG23 -0.01 0.09 -0.20 -0.04 0.95 0.79 1phqA1 ASP 110 H -0.04 0.14 0.26 -0.55 8.40 8.20 1phqA1 ASP 110 HA -0.01 0.28 0.93 -0.75 4.63 5.08 1phqA1 ASP 110 HB2 -0.04 -0.17 0.16 -0.04 2.71 2.62 1phqA1 ASP 110 HB3 -0.02 0.03 0.00 -0.04 2.70 2.67 1phqA1 VAL 111 H -0.03 0.13 0.02 -0.55 8.24 7.80 1phqA1 VAL 111 HA 0.02 0.25 0.84 -0.75 4.13 4.48 1phqA1 VAL 111 HB 0.03 -0.12 0.08 -0.04 2.12 2.07 1phqA1 VAL 111 HG13 0.14 0.06 -0.21 -0.04 0.97 0.92 1phqA1 VAL 111 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.73 1phqA1 ILE 112 H 0.02 0.45 0.03 -0.55 8.25 8.20 1phqA1 ILE 112 HA 0.03 0.09 0.68 -0.75 4.18 4.23 1phqA1 ILE 112 HB 0.06 -0.16 0.15 -0.04 1.89 1.90 1phqA1 ILE 112 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.43 1phqA1 ILE 112 HG13 0.03 0.41 0.08 -0.04 1.21 1.69 1phqA1 ILE 112 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 1phqA1 ILE 112 HD13 0.04 -0.07 -0.28 -0.04 0.88 0.53 1phqA1 GLN 113 H 0.03 0.16 0.31 -0.55 8.47 8.42 1phqA1 GLN 113 HA -0.02 -0.04 0.77 -0.75 4.36 4.31 1phqA1 GLN 113 HB2 0.03 0.13 -0.54 -0.04 2.15 1.73 1phqA1 GLN 113 HB3 -0.01 -0.17 -0.28 -0.04 2.02 1.51 1phqA1 GLN 113 HG2 -0.07 0.08 -0.08 -0.04 2.40 2.29 1phqA1 GLN 113 HG3 -0.05 0.00 -0.04 -0.04 2.39 2.26 1phqA1 GLN 113 HE21 -0.02 -0.04 -0.18 -0.04 6.97 6.69 1phqA1 GLN 113 HE22 -0.07 -0.07 -0.30 -0.04 7.69 7.21 1phqA1 LEU 114 H -0.05 0.91 0.37 -0.55 8.37 9.05 1phqA1 LEU 114 HA -0.02 0.19 1.00 -0.75 4.35 4.76 1phqA1 LEU 114 HB2 0.14 0.01 -0.03 -0.04 1.64 1.72 1phqA1 LEU 114 HB3 0.02 0.02 0.21 -0.04 1.64 1.85 1phqA1 LEU 114 HG 0.01 0.06 -0.30 -0.04 1.64 1.36 1phqA1 LEU 114 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1phqA1 LEU 114 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 1phqA1 PRO 115 HA -0.15 0.09 0.59 -0.51 4.44 4.46 1phqA1 PRO 115 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.18 1phqA1 PRO 115 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.96 1phqA1 PRO 115 HG2 -0.58 0.06 0.01 -0.04 2.03 1.49 1phqA1 PRO 115 HG3 -0.26 -0.02 -0.07 -0.04 2.03 1.63 1phqA1 PRO 115 HD2 -0.12 0.08 0.25 -0.04 3.68 3.85 1phqA1 PRO 115 HD3 -0.16 0.24 0.28 -0.04 3.65 3.97 1phqA1 ALA 116 H -0.30 0.13 0.12 -0.55 8.40 7.80 1phqA1 ALA 116 HA -0.17 0.38 0.37 -0.75 4.34 4.16 1phqA1 ALA 116 HB3 -0.47 -0.03 -0.07 -0.04 1.41 0.80 1phqA1 PHE 117 H -0.59 0.09 -0.08 -0.55 8.34 7.21 1phqA1 PHE 117 HA 0.18 0.05 0.26 -0.75 4.62 4.36 1phqA1 PHE 117 HB2 0.06 0.01 -0.05 -0.04 3.15 3.12 1phqA1 PHE 117 HB3 0.07 0.05 0.07 -0.04 3.06 3.20 1phqA1 PHE 117 HD2 0.12 0.01 -0.01 -0.04 7.28 7.36 1phqA1 PHE 117 HE2 0.07 0.01 -0.01 -0.04 7.38 7.40 1phqA1 PHE 117 HZ 0.03 0.05 -0.02 -0.04 7.32 7.33 1phqA1 LEU 118 H 0.07 0.34 -1.05 -0.55 8.37 7.19 1phqA1 LEU 118 HA 0.11 0.15 0.87 -0.75 4.35 4.73 1phqA1 LEU 118 HB2 0.03 0.14 -0.03 -0.04 1.64 1.74 1phqA1 LEU 118 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 1phqA1 LEU 118 HG 0.15 -0.18 -0.31 -0.04 1.64 1.26 1phqA1 LEU 118 HD13 0.08 0.02 0.02 -0.04 0.93 1.00 1phqA1 LEU 118 HD23 0.13 0.06 -0.21 -0.04 0.89 0.82 1phqA1 ALA 119 H 0.03 0.81 0.15 -0.55 8.40 8.85 1phqA1 ALA 119 HA 0.03 0.03 0.30 -0.75 4.34 3.94 1phqA1 ALA 119 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1phqA1 ARG 120 H 0.07 0.03 -0.94 -0.55 8.46 7.07 1phqA1 ARG 120 HA 0.02 0.22 0.84 -0.75 4.34 4.67 1phqA1 ARG 120 HB2 0.09 0.00 -0.01 -0.04 1.90 1.95 1phqA1 ARG 120 HB3 0.05 -0.04 0.14 -0.04 1.80 1.92 1phqA1 ARG 120 HG2 0.03 0.05 -0.13 -0.04 1.67 1.58 1phqA1 ARG 120 HG3 0.04 -0.05 -0.46 -0.04 1.67 1.16 1phqA1 ARG 120 HD2 0.05 0.01 -0.10 -0.04 3.22 3.14 1phqA1 ARG 120 HD3 0.17 -0.01 -0.10 -0.04 3.22 3.24 1phqA1 GLN 121 H 0.02 0.66 -0.13 -0.55 8.47 8.47 1phqA1 GLN 121 HA 0.02 0.12 0.86 -0.75 4.36 4.60 1phqA1 GLN 121 HB2 0.02 0.21 0.21 -0.04 2.15 2.56 1phqA1 GLN 121 HB3 0.02 -0.20 0.08 -0.04 2.02 1.88 1phqA1 GLN 121 HG2 0.06 0.02 0.01 -0.04 2.40 2.44 1phqA1 GLN 121 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 1phqA1 GLN 121 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1phqA1 GLN 121 HE22 0.05 0.03 -0.11 -0.04 7.69 7.62 1phqA1 THR 122 H -0.01 0.29 -0.03 -0.55 8.28 7.98 1phqA1 THR 122 HA -0.05 0.13 0.27 -0.75 4.39 3.98 1phqA1 THR 122 HB -0.01 -0.17 0.19 -0.04 4.32 4.28 1phqA1 THR 122 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1phqA1 ASP 123 H -0.01 0.13 -0.01 -0.55 8.40 7.95 1phqA1 ASP 123 HA -0.02 0.08 0.33 -0.75 4.63 4.26 1phqA1 ASP 123 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 1phqA1 ASP 123 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1phqA1 LEU 124 H -0.01 0.17 -0.39 -0.55 8.37 7.59 1phqA1 LEU 124 HA -0.00 0.01 0.50 -0.75 4.35 4.10 1phqA1 LEU 124 HB2 0.02 -0.08 0.02 -0.04 1.64 1.56 1phqA1 LEU 124 HB3 0.00 0.18 0.05 -0.04 1.64 1.83 1phqA1 LEU 124 HG 0.01 0.07 -0.18 -0.04 1.64 1.51 1phqA1 LEU 124 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.66 1phqA1 LEU 124 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1phqA1 VAL 125 H -0.09 0.75 0.07 -0.55 8.24 8.43 1phqA1 VAL 125 HA -0.24 0.08 0.64 -0.75 4.13 3.86 1phqA1 VAL 125 HB -0.23 0.03 0.01 -0.04 2.12 1.89 1phqA1 VAL 125 HG13 -0.98 0.02 -0.15 -0.04 0.97 -0.19 1phqA1 VAL 125 HG23 -0.11 0.08 -0.12 -0.04 0.95 0.76 1phqA1 GLU 126 H -0.11 0.54 -0.02 -0.55 8.60 8.46 1phqA1 GLU 126 HA -0.11 0.15 0.41 -0.75 4.29 3.99 1phqA1 GLU 126 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.94 1phqA1 GLU 126 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 1phqA1 GLU 126 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1phqA1 GLU 126 HG3 -0.04 0.08 0.08 -0.04 2.34 2.42 1phqA1 ALA 127 H -0.06 0.08 -0.71 -0.55 8.40 7.17 1phqA1 ALA 127 HA -0.01 0.14 0.72 -0.75 4.34 4.44 1phqA1 ALA 127 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1phqA1 MET 128 H -0.03 0.34 -0.09 -0.55 8.47 8.14 1phqA1 MET 128 HA 0.07 -0.02 0.42 -0.75 4.52 4.23 1phqA1 MET 128 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 1phqA1 MET 128 HB3 0.25 0.02 0.01 -0.04 2.03 2.26 1phqA1 MET 128 HG2 0.08 -0.08 0.01 -0.04 2.63 2.59 1phqA1 MET 128 HG3 0.04 0.23 0.12 -0.04 2.56 2.91 1phqA1 MET 128 HE3 0.12 -0.01 -0.21 -0.04 2.10 1.95 1phqA1 ALA 129 H -0.06 0.14 -0.68 -0.55 8.40 7.26 1phqA1 ALA 129 HA 0.11 0.02 0.32 -0.75 4.34 4.03 1phqA1 ALA 129 HB3 -0.06 0.07 0.03 -0.04 1.41 1.40 1phqA1 LYS 130 H 0.02 0.18 -0.49 -0.55 8.42 7.58 1phqA1 LYS 130 HA 0.02 0.09 0.38 -0.75 4.32 4.06 1phqA1 LYS 130 HB2 0.02 0.13 0.23 -0.04 1.87 2.21 1phqA1 LYS 130 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 1phqA1 LYS 130 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1phqA1 LYS 130 HG3 0.01 0.09 0.19 -0.04 1.46 1.70 1phqA1 LYS 130 HD2 0.01 -0.05 0.09 -0.04 1.69 1.70 1phqA1 LYS 130 HD3 0.01 -0.03 0.04 -0.04 1.68 1.67 1phqA1 LYS 130 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 1phqA1 LYS 130 HE3 0.00 -0.00 0.06 -0.04 2.99 3.01 1phqA1 THR 131 H 0.04 0.12 -0.04 -0.55 8.28 7.85 1phqA1 THR 131 HA 0.03 -0.04 0.31 -0.75 4.39 3.93 1phqA1 THR 131 HB 0.05 -0.07 0.03 -0.04 4.32 4.29 1phqA1 THR 131 HG23 0.08 0.05 -0.01 -0.04 1.22 1.30 1phqA1 GLY 132 H 0.07 0.24 -0.63 -0.55 8.43 7.56 1phqA1 GLY 132 HA2 0.05 -0.04 0.29 -0.51 4.01 3.81 1phqA1 GLY 132 HA3 0.03 0.04 0.45 -0.51 4.01 4.02 1phqA1 ALA 133 H 0.04 -0.07 -0.63 -0.55 8.40 7.20 1phqA1 ALA 133 HA 0.02 0.07 0.72 -0.75 4.34 4.40 1phqA1 ALA 133 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1phqA1 VAL 134 H 0.01 0.10 0.21 -0.55 8.24 8.00 1phqA1 VAL 134 HA -0.03 0.16 0.38 -0.75 4.13 3.90 1phqA1 VAL 134 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 1phqA1 VAL 134 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 1phqA1 VAL 134 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1phqA1 ILE 135 H -0.11 0.36 0.31 -0.55 8.25 8.26 1phqA1 ILE 135 HA -0.06 0.18 0.83 -0.75 4.18 4.38 1phqA1 ILE 135 HB -0.57 -0.06 0.02 -0.04 1.89 1.23 1phqA1 ILE 135 HG12 -0.05 0.28 -0.47 -0.04 1.49 1.21 1phqA1 ILE 135 HG13 -0.20 -0.04 -0.16 -0.04 1.21 0.77 1phqA1 ILE 135 HG23 -0.30 -0.04 -0.20 -0.04 0.93 0.35 1phqA1 ILE 135 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.98 1phqA1 ASN 136 H -0.08 0.17 0.10 -0.55 8.53 8.17 1phqA1 ASN 136 HA -0.14 0.19 0.88 -0.75 4.76 4.95 1phqA1 ASN 136 HB2 -0.04 0.13 -0.11 -0.04 2.88 2.82 1phqA1 ASN 136 HB3 -0.06 -0.14 0.11 -0.04 2.79 2.66 1phqA1 ASN 136 HD21 -0.22 -0.05 -0.25 -0.04 7.03 6.47 1phqA1 ASN 136 HD22 -0.04 0.00 -0.19 -0.04 7.74 7.47 1phqA1 VAL 137 H -0.15 1.01 0.25 -0.55 8.24 8.81 1phqA1 VAL 137 HA -0.07 0.09 0.86 -0.75 4.13 4.26 1phqA1 VAL 137 HB -0.10 0.10 0.15 -0.04 2.12 2.23 1phqA1 VAL 137 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 1phqA1 VAL 137 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1phqA1 LYS 138 H -0.13 0.40 0.09 -0.55 8.42 8.22 1phqA1 LYS 138 HA -0.20 0.04 0.47 -0.75 4.32 3.88 1phqA1 LYS 138 HB2 -0.23 -0.15 0.07 -0.04 1.87 1.52 1phqA1 LYS 138 HB3 -0.28 -0.01 -0.04 -0.04 1.79 1.42 1phqA1 LYS 138 HG2 -0.18 0.29 0.03 -0.04 1.46 1.55 1phqA1 LYS 138 HG3 -0.26 -0.12 -0.04 -0.04 1.46 1.00 1phqA1 LYS 138 HD2 -0.28 -0.01 -0.22 -0.04 1.69 1.14 1phqA1 LYS 138 HD3 -0.31 0.04 -0.19 -0.04 1.68 1.18 1phqA1 LYS 138 HE2 -0.40 0.00 -0.13 -0.04 2.99 2.42 1phqA1 LYS 138 HE3 -0.71 0.00 -0.18 -0.04 2.99 2.06 1phqA1 LYS 139 H -0.14 0.62 0.31 -0.55 8.42 8.65 1phqA1 LYS 139 HA -0.15 0.15 0.60 -0.75 4.32 4.17 1phqA1 LYS 139 HB2 -0.10 0.07 0.06 -0.04 1.87 1.86 1phqA1 LYS 139 HB3 -0.11 -0.20 0.23 -0.04 1.79 1.68 1phqA1 LYS 139 HG2 -0.15 0.18 -0.26 -0.04 1.46 1.19 1phqA1 LYS 139 HG3 -0.13 -0.01 -0.09 -0.04 1.46 1.20 1phqA1 LYS 139 HD2 -0.09 -0.02 -0.10 -0.04 1.69 1.44 1phqA1 LYS 139 HD3 -0.10 -0.10 -0.07 -0.04 1.68 1.37 1phqA1 LYS 139 HE2 -0.12 0.27 -0.20 -0.04 2.99 2.90 1phqA1 LYS 139 HE3 -0.12 -0.17 -0.07 -0.04 2.99 2.58 1phqA1 PRO 140 HA -0.26 -0.08 0.33 -0.51 4.44 3.92 1phqA1 PRO 140 HB2 -1.02 -0.01 -0.10 -0.04 2.28 1.11 1phqA1 PRO 140 HB3 -0.69 -0.03 -0.07 -0.04 2.02 1.19 1phqA1 PRO 140 HG2 -0.25 0.03 -0.01 -0.04 2.03 1.76 1phqA1 PRO 140 HG3 -0.18 0.07 0.06 -0.04 2.03 1.94 1phqA1 PRO 140 HD2 -0.25 0.08 0.09 -0.04 3.68 3.57 1phqA1 PRO 140 HD3 -0.17 0.37 0.33 -0.04 3.65 4.14 1phqA1 GLN 141 H -0.05 0.06 0.15 -0.55 8.47 8.09 1phqA1 GLN 141 HA -0.05 0.37 0.53 -0.75 4.36 4.45 1phqA1 GLN 141 HB2 0.17 -0.04 -0.00 -0.04 2.15 2.24 1phqA1 GLN 141 HB3 0.07 0.05 0.08 -0.04 2.02 2.17 1phqA1 GLN 141 HG2 0.13 0.02 0.01 -0.04 2.40 2.52 1phqA1 GLN 141 HG3 -0.01 0.13 0.08 -0.04 2.39 2.55 1phqA1 GLN 141 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 1phqA1 GLN 141 HE22 -0.21 0.10 0.05 -0.04 7.69 7.59 1phqA1 PHE 142 H -0.00 0.02 -0.26 -0.55 8.34 7.54 1phqA1 PHE 142 HA 0.01 0.16 0.63 -0.75 4.62 4.67 1phqA1 PHE 142 HB2 0.02 0.03 0.17 -0.04 3.15 3.33 1phqA1 PHE 142 HB3 0.04 -0.03 0.05 -0.04 3.06 3.08 1phqA1 PHE 142 HD2 0.06 -0.04 -0.02 -0.04 7.28 7.24 1phqA1 PHE 142 HE2 0.12 -0.02 -0.08 -0.04 7.38 7.36 1phqA1 PHE 142 HZ 0.08 0.05 -0.10 -0.04 7.32 7.32 1phqA1 VAL 143 H -0.24 0.50 -0.58 -0.55 8.24 7.37 1phqA1 VAL 143 HA -0.09 0.11 0.91 -0.75 4.13 4.31 1phqA1 VAL 143 HB -0.30 0.10 -0.08 -0.04 2.12 1.80 1phqA1 VAL 143 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 1phqA1 VAL 143 HG23 -0.73 -0.04 -0.35 -0.04 0.95 -0.21 1phqA1 SER 144 H -0.04 0.10 0.06 -0.55 8.46 8.03 1phqA1 SER 144 HA -0.06 0.15 0.35 -0.75 4.49 4.17 1phqA1 SER 144 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 1phqA1 SER 144 HB3 -0.02 0.04 0.09 -0.04 3.93 3.99 1phqA1 PRO 145 HA -0.08 0.15 0.40 -0.51 4.44 4.40 1phqA1 PRO 145 HB2 -0.08 0.09 -0.12 -0.04 2.28 2.13 1phqA1 PRO 145 HB3 -0.12 0.03 0.04 -0.04 2.02 1.93 1phqA1 PRO 145 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.96 1phqA1 PRO 145 HG3 -0.12 0.02 0.05 -0.04 2.03 1.94 1phqA1 PRO 145 HD2 -0.07 0.06 0.20 -0.04 3.68 3.83 1phqA1 PRO 145 HD3 -0.10 0.20 0.15 -0.04 3.65 3.86 1phqA1 GLY 146 H -0.05 0.12 -0.21 -0.55 8.43 7.74 1phqA1 GLY 146 HA2 -0.03 0.14 0.30 -0.51 4.01 3.91 1phqA1 GLY 146 HA3 -0.03 0.03 0.27 -0.51 4.01 3.77 1phqA1 GLN 147 H -0.04 0.49 -0.89 -0.55 8.47 7.47 1phqA1 GLN 147 HA -0.02 0.11 0.73 -0.75 4.36 4.43 1phqA1 GLN 147 HB2 -0.05 0.19 -0.07 -0.04 2.15 2.18 1phqA1 GLN 147 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 1phqA1 GLN 147 HG2 -0.03 -0.08 -0.11 -0.04 2.40 2.13 1phqA1 GLN 147 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.27 1phqA1 GLN 147 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 1phqA1 GLN 147 HE22 -0.02 -0.06 -0.10 -0.04 7.69 7.47 1phqA1 MET 148 H -0.04 0.61 -0.10 -0.55 8.47 8.40 1phqA1 MET 148 HA -0.03 0.05 0.39 -0.75 4.52 4.17 1phqA1 MET 148 HB2 -0.03 0.09 0.03 -0.04 2.15 2.19 1phqA1 MET 148 HB3 -0.03 0.01 0.03 -0.04 2.03 1.99 1phqA1 MET 148 HG2 -0.06 0.13 0.11 -0.04 2.63 2.77 1phqA1 MET 148 HG3 -0.06 -0.04 -0.02 -0.04 2.56 2.41 1phqA1 MET 148 HE3 -0.08 0.01 -0.11 -0.04 2.10 1.88 1phqA1 GLY 149 H -0.01 0.11 -0.56 -0.55 8.43 7.42 1phqA1 GLY 149 HA2 0.00 0.24 0.35 -0.51 4.01 4.09 1phqA1 GLY 149 HA3 -0.00 0.11 0.25 -0.51 4.01 3.86 1phqA1 ASN 150 H 0.00 0.19 -0.06 -0.55 8.53 8.11 1phqA1 ASN 150 HA 0.01 0.03 0.34 -0.75 4.76 4.39 1phqA1 ASN 150 HB2 0.01 0.06 -0.06 -0.04 2.88 2.84 1phqA1 ASN 150 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1phqA1 ASN 150 HD21 -0.01 -0.10 0.14 -0.04 7.03 7.02 1phqA1 ASN 150 HD22 -0.00 0.00 0.07 -0.04 7.74 7.77 1phqA1 ILE 151 H 0.02 0.19 -0.45 -0.55 8.25 7.46 1phqA1 ILE 151 HA 0.05 0.05 0.42 -0.75 4.18 3.94 1phqA1 ILE 151 HB 0.03 0.06 -0.01 -0.04 1.89 1.93 1phqA1 ILE 151 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 1phqA1 ILE 151 HG13 0.03 0.16 0.03 -0.04 1.21 1.39 1phqA1 ILE 151 HG23 0.13 0.01 -0.18 -0.04 0.93 0.84 1phqA1 ILE 151 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1phqA1 VAL 152 H 0.05 0.34 -0.25 -0.55 8.24 7.83 1phqA1 VAL 152 HA 0.13 0.02 0.40 -0.75 4.13 3.92 1phqA1 VAL 152 HB 0.02 0.11 0.22 -0.04 2.12 2.42 1phqA1 VAL 152 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1phqA1 VAL 152 HG23 -0.01 0.08 0.03 -0.04 0.95 1.01 1phqA1 ASP 153 H 0.04 0.63 -0.07 -0.55 8.40 8.46 1phqA1 ASP 153 HA 0.04 0.07 0.42 -0.75 4.63 4.40 1phqA1 ASP 153 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1phqA1 ASP 153 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1phqA1 LYS 154 H 0.03 0.57 -0.04 -0.55 8.42 8.43 1phqA1 LYS 154 HA -0.02 -0.06 0.27 -0.75 4.32 3.76 1phqA1 LYS 154 HB2 -0.03 0.15 0.07 -0.04 1.87 2.03 1phqA1 LYS 154 HB3 -0.10 -0.08 -0.06 -0.04 1.79 1.52 1phqA1 LYS 154 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.33 1phqA1 LYS 154 HG3 -0.00 0.14 0.14 -0.04 1.46 1.69 1phqA1 LYS 154 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1phqA1 LYS 154 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.59 1phqA1 LYS 154 HE2 -0.08 0.04 -0.07 -0.04 2.99 2.84 1phqA1 LYS 154 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1phqA1 PHE 155 H 0.18 0.29 -0.69 -0.55 8.34 7.56 1phqA1 PHE 155 HA -0.00 -0.04 0.33 -0.75 4.62 4.15 1phqA1 PHE 155 HB2 -0.01 0.10 0.07 -0.04 3.15 3.27 1phqA1 PHE 155 HB3 -0.00 0.06 -0.20 -0.04 3.06 2.88 1phqA1 PHE 155 HD2 -0.01 0.14 -0.11 -0.04 7.28 7.26 1phqA1 PHE 155 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.15 1phqA1 PHE 155 HZ -0.01 -0.08 -0.12 -0.04 7.32 7.06 1phqA1 LYS 156 H 0.12 0.43 -0.04 -0.55 8.42 8.38 1phqA1 LYS 156 HA 0.08 0.35 0.48 -0.75 4.32 4.48 1phqA1 LYS 156 HB2 0.05 0.01 0.19 -0.04 1.87 2.07 1phqA1 LYS 156 HB3 0.04 0.04 0.30 -0.04 1.79 2.14 1phqA1 LYS 156 HG2 0.03 -0.04 -0.34 -0.04 1.46 1.07 1phqA1 LYS 156 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1phqA1 LYS 156 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1phqA1 LYS 156 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.59 1phqA1 LYS 156 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.87 1phqA1 LYS 156 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1phqA1 GLU 157 H 0.03 0.47 -0.04 -0.55 8.60 8.52 1phqA1 GLU 157 HA 0.01 -0.04 0.26 -0.75 4.29 3.77 1phqA1 GLU 157 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.12 1phqA1 GLU 157 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 1phqA1 GLU 157 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 1phqA1 GLU 157 HG3 0.01 0.09 -0.10 -0.04 2.34 2.30 1phqA1 GLY 158 H 0.01 0.35 -0.92 -0.55 8.43 7.32 1phqA1 GLY 158 HA2 -0.02 -0.01 0.64 -0.51 4.01 4.12 1phqA1 GLY 158 HA3 -0.04 -0.06 0.30 -0.51 4.01 3.71 1phqA1 GLY 159 H 0.03 1.08 -0.03 -0.55 8.43 8.97 1phqA1 GLY 159 HA2 0.03 -0.11 0.34 -0.51 4.01 3.75 1phqA1 GLY 159 HA3 0.03 0.15 0.90 -0.51 4.01 4.58 1phqA1 ASN 160 H 0.09 0.13 -0.07 -0.55 8.53 8.14 1phqA1 ASN 160 HA 0.06 0.01 0.54 -0.75 4.76 4.63 1phqA1 ASN 160 HB2 0.16 0.19 0.14 -0.04 2.88 3.32 1phqA1 ASN 160 HB3 0.33 -0.03 -0.02 -0.04 2.79 3.02 1phqA1 ASN 160 HD21 0.04 0.29 -0.45 -0.04 7.03 6.87 1phqA1 ASN 160 HD22 0.11 -0.04 -0.07 -0.04 7.74 7.70 1phqA1 GLU 161 H 0.03 0.10 0.16 -0.55 8.60 8.35 1phqA1 GLU 161 HA 0.04 0.17 0.66 -0.75 4.29 4.41 1phqA1 GLU 161 HB2 0.03 0.11 -0.16 -0.04 2.09 2.03 1phqA1 GLU 161 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 1phqA1 GLU 161 HG2 0.01 -0.02 0.17 -0.04 2.34 2.46 1phqA1 GLU 161 HG3 0.03 0.02 0.12 -0.04 2.34 2.47 1phqA1 LYS 162 H -0.01 0.12 -0.04 -0.55 8.42 7.95 1phqA1 LYS 162 HA -0.03 0.21 0.93 -0.75 4.32 4.67 1phqA1 LYS 162 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1phqA1 LYS 162 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 1phqA1 LYS 162 HG2 0.00 -0.10 0.04 -0.04 1.46 1.36 1phqA1 LYS 162 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1phqA1 LYS 162 HD2 0.01 0.32 0.01 -0.04 1.69 1.99 1phqA1 LYS 162 HD3 -0.00 -0.09 0.06 -0.04 1.68 1.60 1phqA1 LYS 162 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 1phqA1 LYS 162 HE3 0.01 -0.01 0.06 -0.04 2.99 3.00 1phqA1 VAL 163 H -0.08 0.30 0.02 -0.55 8.24 7.93 1phqA1 VAL 163 HA -0.23 0.15 0.98 -0.75 4.13 4.28 1phqA1 VAL 163 HB -0.16 0.03 -0.08 -0.04 2.12 1.87 1phqA1 VAL 163 HG13 -0.34 -0.02 -0.22 -0.04 0.97 0.36 1phqA1 VAL 163 HG23 -0.44 -0.01 -0.35 -0.04 0.95 0.11 1phqA1 ILE 164 H -0.18 0.41 0.25 -0.55 8.25 8.18 1phqA1 ILE 164 HA -0.08 0.29 0.95 -0.75 4.18 4.58 1phqA1 ILE 164 HB -0.11 -0.00 0.08 -0.04 1.89 1.81 1phqA1 ILE 164 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.42 1phqA1 ILE 164 HG13 -0.03 -0.01 -0.38 -0.04 1.21 0.74 1phqA1 ILE 164 HG23 -0.18 -0.01 -0.33 -0.04 0.93 0.38 1phqA1 ILE 164 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 1phqA1 LEU 165 H -0.08 0.86 0.25 -0.55 8.37 8.85 1phqA1 LEU 165 HA -0.10 0.23 1.06 -0.75 4.35 4.78 1phqA1 LEU 165 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 1phqA1 LEU 165 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.46 1phqA1 LEU 165 HG -0.06 0.00 -0.34 -0.04 1.64 1.20 1phqA1 LEU 165 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1phqA1 LEU 165 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.67 1phqA1 CYS 166 H -0.13 0.53 0.09 -0.55 8.50 8.45 1phqA1 CYS 166 HA -0.08 0.29 0.87 -0.75 4.58 4.90 1phqA1 CYS 166 HB2 -0.22 0.01 -0.22 -0.04 2.97 2.51 1phqA1 CYS 166 HB3 -0.22 -0.13 -0.06 -0.04 2.97 2.52 1phqA1 ASP 167 H 0.09 0.82 0.43 -0.55 8.40 9.19 1phqA1 ASP 167 HA -0.00 0.18 0.99 -0.75 4.63 5.04 1phqA1 ASP 167 HB2 0.13 0.07 -0.02 -0.04 2.71 2.85 1phqA1 ASP 167 HB3 0.45 0.01 0.13 -0.04 2.70 3.25 1phqA1 ARG 168 H -0.02 0.35 0.09 -0.55 8.46 8.33 1phqA1 ARG 168 HA 0.18 0.17 0.82 -0.75 4.34 4.75 1phqA1 ARG 168 HB2 -0.05 0.03 -0.00 -0.04 1.90 1.84 1phqA1 ARG 168 HB3 -0.10 -0.06 -0.14 -0.04 1.80 1.46 1phqA1 ARG 168 HG2 -0.24 -0.13 -0.09 -0.04 1.67 1.17 1phqA1 ARG 168 HG3 -0.13 0.15 0.04 -0.04 1.67 1.70 1phqA1 ARG 168 HD2 -0.13 0.06 -0.02 -0.04 3.22 3.09 1phqA1 ARG 168 HD3 -0.05 0.15 0.01 -0.04 3.22 3.29 1phqA1 GLY 169 H 0.09 -0.00 -0.15 -0.55 8.43 7.83 1phqA1 GLY 169 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 1phqA1 GLY 169 HA3 0.06 0.09 0.19 -0.51 4.01 3.84 1phqA1 ALA 170 H -0.01 0.69 0.35 -0.55 8.40 8.88 1phqA1 ALA 170 HA 0.00 0.18 1.03 -0.75 4.34 4.80 1phqA1 ALA 170 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1phqA1 ASN 171 H 0.07 0.22 0.14 -0.55 8.53 8.41 1phqA1 ASN 171 HA 0.11 0.17 0.46 -0.75 4.76 4.74 1phqA1 ASN 171 HB2 0.09 0.01 0.08 -0.04 2.88 3.01 1phqA1 ASN 171 HB3 0.06 0.03 -0.03 -0.04 2.79 2.81 1phqA1 ASN 171 HD21 0.11 -0.08 0.00 -0.04 7.03 7.02 1phqA1 ASN 171 HD22 0.09 0.13 0.05 -0.04 7.74 7.96 1phqA1 PHE 172 H 0.16 0.57 0.07 -0.55 8.34 8.59 1phqA1 PHE 172 HA -0.02 0.06 0.72 -0.75 4.62 4.63 1phqA1 PHE 172 HB2 -0.00 0.07 -0.19 -0.04 3.15 2.98 1phqA1 PHE 172 HB3 0.01 -0.02 -0.15 -0.04 3.06 2.86 1phqA1 PHE 172 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 1phqA1 PHE 172 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1phqA1 PHE 172 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.21 1phqA1 GLY 173 H -0.16 0.13 -0.01 -0.55 8.43 7.85 1phqA1 GLY 173 HA2 -0.29 -0.00 0.27 -0.51 4.01 3.48 1phqA1 GLY 173 HA3 -0.21 0.17 0.64 -0.51 4.01 4.10 1phqA1 TYR 174 H 0.02 0.16 0.11 -0.55 8.29 8.03 1phqA1 TYR 174 HA 0.01 0.08 0.68 -0.75 4.56 4.58 1phqA1 TYR 174 HB2 -0.01 0.02 0.11 -0.04 3.06 3.14 1phqA1 TYR 174 HB3 -0.00 0.03 -0.02 -0.04 2.98 2.95 1phqA1 TYR 174 HD2 -0.01 0.01 0.02 -0.04 7.15 7.12 1phqA1 TYR 174 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1phqA1 ASP 175 H 0.16 0.09 0.10 -0.55 8.40 8.20 1phqA1 ASP 175 HA 0.09 -0.01 0.30 -0.75 4.63 4.26 1phqA1 ASP 175 HB2 0.08 0.20 -0.02 -0.04 2.71 2.93 1phqA1 ASP 175 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 1phqA1 ASN 176 H 0.11 0.12 -0.21 -0.55 8.53 8.00 1phqA1 ASN 176 HA 0.10 0.09 0.45 -0.75 4.76 4.64 1phqA1 ASN 176 HB2 0.11 0.18 -0.35 -0.04 2.88 2.78 1phqA1 ASN 176 HB3 0.17 0.22 -0.22 -0.04 2.79 2.91 1phqA1 ASN 176 HD21 0.21 -0.06 -0.04 -0.04 7.03 7.10 1phqA1 ASN 176 HD22 0.26 0.02 -0.04 -0.04 7.74 7.94 1phqA1 LEU 177 H 0.09 0.26 0.07 -0.55 8.37 8.26 1phqA1 LEU 177 HA 0.10 0.19 0.76 -0.75 4.35 4.64 1phqA1 LEU 177 HB2 0.07 0.14 -0.04 -0.04 1.64 1.76 1phqA1 LEU 177 HB3 0.06 -0.01 -0.12 -0.04 1.64 1.53 1phqA1 LEU 177 HG 0.09 -0.14 -0.45 -0.04 1.64 1.10 1phqA1 LEU 177 HD13 0.07 0.03 -0.15 -0.04 0.93 0.85 1phqA1 LEU 177 HD23 0.07 0.02 -0.27 -0.04 0.89 0.67 1phqA1 VAL 178 H 0.01 0.57 0.23 -0.55 8.24 8.50 1phqA1 VAL 178 HA -0.08 0.19 0.76 -0.75 4.13 4.25 1phqA1 VAL 178 HB -0.50 0.06 -0.10 -0.04 2.12 1.54 1phqA1 VAL 178 HG13 -0.21 0.03 -0.09 -0.04 0.97 0.65 1phqA1 VAL 178 HG23 -0.29 -0.00 -0.11 -0.04 0.95 0.51 1phqA1 VAL 179 H -0.03 0.23 0.06 -0.55 8.24 7.95 1phqA1 VAL 179 HA -0.09 0.03 0.88 -0.75 4.13 4.20 1phqA1 VAL 179 HB 0.05 0.04 0.10 -0.04 2.12 2.26 1phqA1 VAL 179 HG13 -0.37 -0.01 -0.29 -0.04 0.97 0.26 1phqA1 VAL 179 HG23 0.32 0.00 -0.12 -0.04 0.95 1.11 1phqA1 ASP 180 H -0.19 0.21 0.11 -0.55 8.40 7.98 1phqA1 ASP 180 HA -0.16 0.10 0.50 -0.75 4.63 4.31 1phqA1 ASP 180 HB2 -0.14 0.12 0.10 -0.04 2.71 2.75 1phqA1 ASP 180 HB3 -0.24 -0.04 0.16 -0.04 2.70 2.54 1phqA1 MET 181 H -0.15 0.25 0.21 -0.55 8.47 8.23 1phqA1 MET 181 HA -0.31 0.10 0.38 -0.75 4.52 3.94 1phqA1 MET 181 HB2 -0.06 -0.01 0.10 -0.04 2.15 2.13 1phqA1 MET 181 HB3 0.01 0.08 0.01 -0.04 2.03 2.09 1phqA1 MET 181 HG2 -0.04 0.08 0.03 -0.04 2.63 2.66 1phqA1 MET 181 HG3 0.00 0.03 -0.03 -0.04 2.56 2.53 1phqA1 MET 181 HE3 0.08 0.01 -0.01 -0.04 2.10 2.13 1phqA1 LEU 182 H -0.17 0.05 -0.30 -0.55 8.37 7.40 1phqA1 LEU 182 HA -0.08 0.17 0.40 -0.75 4.35 4.08 1phqA1 LEU 182 HB2 -0.11 -0.02 -0.03 -0.04 1.64 1.45 1phqA1 LEU 182 HB3 -0.07 0.03 0.10 -0.04 1.64 1.66 1phqA1 LEU 182 HG -0.07 -0.08 0.00 -0.04 1.64 1.44 1phqA1 LEU 182 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 1phqA1 LEU 182 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1phqA1 GLY 183 H -0.44 0.40 -0.74 -0.55 8.43 7.10 1phqA1 GLY 183 HA2 -0.21 0.02 0.34 -0.51 4.01 3.65 1phqA1 GLY 183 HA3 -0.43 0.09 0.25 -0.51 4.01 3.41 1phqA1 PHE 184 H -1.05 0.21 -0.09 -0.55 8.34 6.85 1phqA1 PHE 184 HA -0.09 0.03 0.26 -0.75 4.62 4.06 1phqA1 PHE 184 HB2 -0.09 0.07 0.03 -0.04 3.15 3.12 1phqA1 PHE 184 HB3 -0.09 0.10 -0.04 -0.04 3.06 3.00 1phqA1 PHE 184 HD2 -0.15 0.09 -0.00 -0.04 7.28 7.18 1phqA1 PHE 184 HE2 -0.36 -0.05 -0.04 -0.04 7.38 6.89 1phqA1 PHE 184 HZ -1.41 -0.06 -0.08 -0.04 7.32 5.73 1phqA1 SER 185 H 0.05 0.15 -0.34 -0.55 8.46 7.77 1phqA1 SER 185 HA 0.03 0.11 0.42 -0.75 4.49 4.30 1phqA1 SER 185 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1phqA1 SER 185 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 1phqA1 ILE 186 H -0.05 0.37 -0.05 -0.55 8.25 7.97 1phqA1 ILE 186 HA -0.03 -0.02 0.37 -0.75 4.18 3.75 1phqA1 ILE 186 HB -0.08 0.11 0.13 -0.04 1.89 2.02 1phqA1 ILE 186 HG12 -0.04 -0.05 0.06 -0.04 1.49 1.41 1phqA1 ILE 186 HG13 -0.05 0.02 0.12 -0.04 1.21 1.26 1phqA1 ILE 186 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.67 1phqA1 ILE 186 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1phqA1 MET 187 H -0.03 0.56 -0.47 -0.55 8.47 7.97 1phqA1 MET 187 HA -0.03 -0.01 0.31 -0.75 4.52 4.03 1phqA1 MET 187 HB2 0.02 0.18 -0.02 -0.04 2.15 2.28 1phqA1 MET 187 HB3 -0.01 -0.01 -0.12 -0.04 2.03 1.85 1phqA1 MET 187 HG2 -0.06 -0.01 -0.07 -0.04 2.63 2.46 1phqA1 MET 187 HG3 -0.08 0.00 -0.23 -0.04 2.56 2.21 1phqA1 MET 187 HE3 -0.05 0.02 -0.14 -0.04 2.10 1.89 1phqA1 LYS 188 H 0.01 0.49 -0.10 -0.55 8.42 8.27 1phqA1 LYS 188 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1phqA1 LYS 188 HB2 0.01 0.14 0.27 -0.04 1.87 2.25 1phqA1 LYS 188 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1phqA1 LYS 188 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1phqA1 LYS 188 HG3 0.03 0.11 0.04 -0.04 1.46 1.60 1phqA1 LYS 188 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 1phqA1 LYS 188 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1phqA1 LYS 188 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1phqA1 LYS 188 HE3 0.04 -0.10 -0.11 -0.04 2.99 2.78 1phqA1 LYS 189 H -0.01 0.37 -0.07 -0.55 8.42 8.15 1phqA1 LYS 189 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1phqA1 LYS 189 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1phqA1 LYS 189 HB3 -0.01 0.18 0.17 -0.04 1.79 2.09 1phqA1 LYS 189 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1phqA1 LYS 189 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1phqA1 LYS 189 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1phqA1 LYS 189 HD3 -0.02 0.04 0.09 -0.04 1.68 1.75 1phqA1 LYS 189 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1phqA1 LYS 189 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1phqA1 VAL 190 H -0.01 0.31 -0.01 -0.55 8.24 7.98 1phqA1 VAL 190 HA -0.01 0.01 0.24 -0.75 4.13 3.62 1phqA1 VAL 190 HB -0.01 -0.07 0.11 -0.04 2.12 2.10 1phqA1 VAL 190 HG13 -0.02 0.05 0.12 -0.04 0.97 1.08 1phqA1 VAL 190 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.61 1phqA1 SER 191 H -0.01 0.41 -0.62 -0.55 8.46 7.69 1phqA1 SER 191 HA -0.00 0.13 0.84 -0.75 4.49 4.70 1phqA1 SER 191 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1phqA1 SER 191 HB3 -0.02 -0.04 -0.11 -0.04 3.93 3.72 1phqA1 GLY 192 H -0.00 0.70 0.11 -0.55 8.43 8.69 1phqA1 GLY 192 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1phqA1 GLY 192 HA3 -0.00 0.11 0.69 -0.51 4.01 4.30 1phqA1 ASN 193 H -0.00 0.42 0.13 -0.55 8.53 8.52 1phqA1 ASN 193 HA -0.00 -0.05 0.27 -0.75 4.76 4.23 1phqA1 ASN 193 HB2 0.00 0.18 -0.12 -0.04 2.88 2.90 1phqA1 ASN 193 HB3 0.00 -0.12 0.24 -0.04 2.79 2.87 1phqA1 ASN 193 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.86 1phqA1 ASN 193 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1phqA1 SER 194 H -0.01 0.01 -0.69 -0.55 8.46 7.23 1phqA1 SER 194 HA -0.01 0.06 0.30 -0.75 4.49 4.08 1phqA1 SER 194 HB2 -0.02 0.12 -0.06 -0.04 3.95 3.96 1phqA1 SER 194 HB3 -0.03 -0.09 -0.12 -0.04 3.93 3.65 1phqA1 PRO 195 HA -0.00 -0.03 0.59 -0.51 4.44 4.49 1phqA1 PRO 195 HB2 -0.02 -0.07 0.06 -0.04 2.28 2.21 1phqA1 PRO 195 HB3 0.02 -0.02 -0.11 -0.04 2.02 1.88 1phqA1 PRO 195 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 1phqA1 PRO 195 HG3 0.01 0.20 0.06 -0.04 2.03 2.26 1phqA1 PRO 195 HD2 -0.03 0.43 0.33 -0.04 3.68 4.37 1phqA1 PRO 195 HD3 -0.01 0.09 0.15 -0.04 3.65 3.83 1phqA1 VAL 196 H -0.01 0.12 0.21 -0.55 8.24 8.01 1phqA1 VAL 196 HA -0.04 0.32 1.07 -0.75 4.13 4.73 1phqA1 VAL 196 HB -0.01 -0.02 0.14 -0.04 2.12 2.18 1phqA1 VAL 196 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.80 1phqA1 VAL 196 HG23 0.01 0.07 -0.20 -0.04 0.95 0.79 1phqA1 ILE 197 H -0.06 0.78 0.36 -0.55 8.25 8.77 1phqA1 ILE 197 HA -0.09 0.25 0.91 -0.75 4.18 4.50 1phqA1 ILE 197 HB -0.11 0.02 -0.37 -0.04 1.89 1.39 1phqA1 ILE 197 HG12 -0.22 0.06 -0.38 -0.04 1.49 0.91 1phqA1 ILE 197 HG13 -0.16 -0.18 -0.36 -0.04 1.21 0.47 1phqA1 ILE 197 HG23 -0.19 -0.01 -0.61 -0.04 0.93 0.09 1phqA1 ILE 197 HD13 -0.68 0.01 -0.32 -0.04 0.88 -0.15 1phqA1 PHE 198 H 0.03 0.53 0.29 -0.55 8.34 8.64 1phqA1 PHE 198 HA -0.01 0.12 0.94 -0.75 4.62 4.92 1phqA1 PHE 198 HB2 -0.40 0.07 0.02 -0.04 3.15 2.79 1phqA1 PHE 198 HB3 -0.15 -0.03 0.16 -0.04 3.06 3.00 1phqA1 PHE 198 HD2 0.01 0.14 0.05 -0.04 7.28 7.44 1phqA1 PHE 198 HE2 0.08 0.09 -0.11 -0.04 7.38 7.40 1phqA1 PHE 198 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.25 1phqA1 ASP 199 H 0.29 0.83 0.21 -0.55 8.40 9.18 1phqA1 ASP 199 HA 0.07 0.25 0.87 -0.75 4.63 5.06 1phqA1 ASP 199 HB2 -0.33 0.02 -0.09 -0.04 2.71 2.27 1phqA1 ASP 199 HB3 -0.07 0.05 0.03 -0.04 2.70 2.67 1phqA1 VAL 200 H -0.32 0.26 -0.07 -0.55 8.24 7.55 1phqA1 VAL 200 HA -0.81 0.10 0.29 -0.75 4.13 2.96 1phqA1 VAL 200 HB -0.79 0.05 -0.01 -0.04 2.12 1.33 1phqA1 VAL 200 HG13 -0.10 0.00 0.04 -0.04 0.97 0.87 1phqA1 VAL 200 HG23 -0.19 0.05 -0.24 -0.04 0.95 0.53 1phqA1 THR 201 H -0.06 0.16 0.05 -0.55 8.28 7.88 1phqA1 THR 201 HA -0.06 0.16 0.41 -0.75 4.39 4.15 1phqA1 THR 201 HB -0.07 0.07 -0.04 -0.04 4.32 4.24 1phqA1 THR 201 HG23 -0.05 0.04 0.17 -0.04 1.22 1.34 1phqA1 HIS 202 H 0.04 0.15 -0.71 -0.55 8.41 7.34 1phqA1 HIS 202 HA -0.00 0.02 0.69 -0.75 4.63 4.58 1phqA1 HIS 202 HB2 -0.06 -0.01 -0.06 -0.04 3.26 3.09 1phqA1 HIS 202 HB3 -0.07 0.09 -0.09 -0.04 3.20 3.09 1phqA1 HIS 202 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 1phqA1 HIS 202 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 1phqA1 ALA 203 H -0.01 0.38 -0.05 -0.55 8.40 8.18 1phqA1 ALA 203 HA 0.10 0.19 0.32 -0.75 4.34 4.19 1phqA1 ALA 203 HB3 0.18 -0.02 -0.09 -0.04 1.41 1.45 1phqA1 LEU 204 H 0.03 0.14 -0.66 -0.55 8.37 7.33 1phqA1 LEU 204 HA 0.04 0.19 0.77 -0.75 4.35 4.60 1phqA1 LEU 204 HB2 -0.01 0.10 -0.00 -0.04 1.64 1.69 1phqA1 LEU 204 HB3 0.01 0.01 -0.00 -0.04 1.64 1.61 1phqA1 LEU 204 HG -0.00 0.03 -0.23 -0.04 1.64 1.39 1phqA1 LEU 204 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1phqA1 LEU 204 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 1phqA1 GLN 205 H 0.09 0.16 -0.47 -0.55 8.47 7.71 1phqA1 GLN 205 HA 0.12 0.02 0.09 -0.75 4.36 3.84 1phqA1 GLN 205 HB2 0.05 0.31 0.20 -0.04 2.15 2.67 1phqA1 GLN 205 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 1phqA1 GLN 205 HG2 0.09 -0.06 -0.18 -0.04 2.40 2.21 1phqA1 GLN 205 HG3 0.08 -0.02 -0.58 -0.04 2.39 1.82 1phqA1 GLN 205 HE21 0.07 0.11 -0.27 -0.04 6.97 6.84 1phqA1 GLN 205 HE22 0.08 -0.06 -0.18 -0.04 7.69 7.49 1phqA1 ARG 218 HA -0.01 0.03 0.21 -0.75 4.34 3.81 1phqA1 ARG 218 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 1phqA1 ARG 218 HB3 -0.00 -0.17 0.11 -0.04 1.80 1.70 1phqA1 ARG 218 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 1phqA1 ARG 218 HG3 -0.00 0.08 0.05 -0.04 1.67 1.75 1phqA1 ARG 218 HD2 0.01 0.04 -0.24 -0.04 3.22 2.99 1phqA1 ARG 218 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1phqA1 ALA 219 H -0.00 0.19 0.13 -0.55 8.40 8.17 1phqA1 ALA 219 HA -0.01 0.14 0.54 -0.75 4.34 4.25 1phqA1 ALA 219 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1phqA1 GLN 220 H -0.00 0.09 -0.37 -0.55 8.47 7.64 1phqA1 GLN 220 HA 0.02 0.06 0.43 -0.75 4.36 4.11 1phqA1 GLN 220 HB2 0.01 0.09 -0.04 -0.04 2.15 2.17 1phqA1 GLN 220 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1phqA1 GLN 220 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1phqA1 GLN 220 HG3 0.01 -0.09 -0.02 -0.04 2.39 2.25 1phqA1 GLN 220 HE21 0.02 0.06 -0.01 -0.04 6.97 7.00 1phqA1 GLN 220 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1phqA1 VAL 221 H -0.03 0.40 -0.39 -0.55 8.24 7.67 1phqA1 VAL 221 HA -0.03 0.03 0.22 -0.75 4.13 3.59 1phqA1 VAL 221 HB -0.12 0.10 0.03 -0.04 2.12 2.09 1phqA1 VAL 221 HG13 -0.27 -0.03 -0.23 -0.04 0.97 0.39 1phqA1 VAL 221 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 1phqA1 ALA 222 H 0.01 0.23 -0.42 -0.55 8.40 7.67 1phqA1 ALA 222 HA 0.35 0.10 0.45 -0.75 4.34 4.49 1phqA1 ALA 222 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1phqA1 GLU 223 H 0.07 0.20 0.05 -0.55 8.60 8.38 1phqA1 GLU 223 HA 0.07 0.05 0.38 -0.75 4.29 4.04 1phqA1 GLU 223 HB2 0.04 0.02 0.04 -0.04 2.09 2.16 1phqA1 GLU 223 HB3 0.04 0.02 0.14 -0.04 1.99 2.16 1phqA1 GLU 223 HG2 0.04 -0.01 0.16 -0.04 2.34 2.48 1phqA1 GLU 223 HG3 0.05 0.07 -0.03 -0.04 2.34 2.39 1phqA1 LEU 224 H 0.07 0.62 -0.34 -0.55 8.37 8.18 1phqA1 LEU 224 HA 0.11 0.02 0.44 -0.75 4.35 4.17 1phqA1 LEU 224 HB2 0.07 -0.03 -0.01 -0.04 1.64 1.64 1phqA1 LEU 224 HB3 0.06 0.12 -0.08 -0.04 1.64 1.70 1phqA1 LEU 224 HG 0.11 0.03 -0.14 -0.04 1.64 1.60 1phqA1 LEU 224 HD13 0.19 -0.01 -0.37 -0.04 0.93 0.69 1phqA1 LEU 224 HD23 0.20 -0.03 0.03 -0.04 0.89 1.05 1phqA1 ALA 225 H 0.12 0.48 -0.20 -0.55 8.40 8.25 1phqA1 ALA 225 HA 0.16 -0.03 0.53 -0.75 4.34 4.25 1phqA1 ALA 225 HB3 0.16 0.00 0.11 -0.04 1.41 1.64 1phqA1 ARG 226 H 0.10 0.46 -0.25 -0.55 8.46 8.22 1phqA1 ARG 226 HA 0.01 0.06 0.42 -0.75 4.34 4.07 1phqA1 ARG 226 HB2 0.06 0.11 0.14 -0.04 1.90 2.18 1phqA1 ARG 226 HB3 0.04 0.00 -0.05 -0.04 1.80 1.74 1phqA1 ARG 226 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.58 1phqA1 ARG 226 HG3 0.06 -0.01 -0.15 -0.04 1.67 1.53 1phqA1 ARG 226 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1phqA1 ARG 226 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 1phqA1 ALA 227 H 0.08 0.39 -0.09 -0.55 8.40 8.23 1phqA1 ALA 227 HA 0.04 0.04 0.29 -0.75 4.34 3.96 1phqA1 ALA 227 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1phqA1 GLY 228 H 0.16 0.30 -0.24 -0.55 8.43 8.10 1phqA1 GLY 228 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 1phqA1 GLY 228 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 1phqA1 MET 229 H 0.00 0.42 -0.45 -0.55 8.47 7.90 1phqA1 MET 229 HA -0.10 -0.02 0.53 -0.75 4.52 4.17 1phqA1 MET 229 HB2 -0.04 0.22 0.19 -0.04 2.15 2.47 1phqA1 MET 229 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.89 1phqA1 MET 229 HG2 -0.14 -0.00 0.01 -0.04 2.63 2.46 1phqA1 MET 229 HG3 -0.19 -0.04 0.02 -0.04 2.56 2.31 1phqA1 MET 229 HE3 -0.19 -0.03 -0.03 -0.04 2.10 1.81 1phqA1 ALA 230 H 0.01 0.50 -0.05 -0.55 8.40 8.31 1phqA1 ALA 230 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1phqA1 ALA 230 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1phqA1 VAL 231 H -0.02 0.13 -0.86 -0.55 8.24 6.94 1phqA1 VAL 231 HA 0.01 0.09 0.75 -0.75 4.13 4.22 1phqA1 VAL 231 HB -0.02 0.16 -0.03 -0.04 2.12 2.20 1phqA1 VAL 231 HG13 0.08 0.00 -0.00 -0.04 0.97 1.01 1phqA1 VAL 231 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1phqA1 GLY 232 H -0.03 0.19 -0.16 -0.55 8.43 7.88 1phqA1 GLY 232 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 1phqA1 GLY 232 HA3 0.02 0.16 0.68 -0.51 4.01 4.35 1phqA1 LEU 233 H -0.04 0.14 0.27 -0.55 8.37 8.19 1phqA1 LEU 233 HA -0.09 0.21 0.95 -0.75 4.35 4.67 1phqA1 LEU 233 HB2 -0.14 -0.18 0.10 -0.04 1.64 1.38 1phqA1 LEU 233 HB3 -0.22 0.06 0.15 -0.04 1.64 1.58 1phqA1 LEU 233 HG -0.25 0.07 -0.10 -0.04 1.64 1.32 1phqA1 LEU 233 HD13 -0.44 -0.07 -0.12 -0.04 0.93 0.25 1phqA1 LEU 233 HD23 -0.65 0.06 -0.26 -0.04 0.89 -0.00 1phqA1 ALA 234 H -0.03 0.70 0.33 -0.55 8.40 8.85 1phqA1 ALA 234 HA 0.08 0.38 0.55 -0.75 4.34 4.59 1phqA1 ALA 234 HB3 0.04 -0.05 -0.05 -0.04 1.41 1.31 1phqA1 GLY 235 H 0.02 -0.02 -0.60 -0.55 8.43 7.28 1phqA1 GLY 235 HA2 0.12 -0.03 0.21 -0.51 4.01 3.79 1phqA1 GLY 235 HA3 0.42 0.35 0.96 -0.51 4.01 5.23 1phqA1 LEU 236 H 0.13 0.16 0.04 -0.55 8.37 8.16 1phqA1 LEU 236 HA 0.01 0.17 1.00 -0.75 4.35 4.77 1phqA1 LEU 236 HB2 -0.06 -0.02 0.01 -0.04 1.64 1.52 1phqA1 LEU 236 HB3 0.00 -0.15 0.09 -0.04 1.64 1.54 1phqA1 LEU 236 HG -0.11 0.03 -0.01 -0.04 1.64 1.51 1phqA1 LEU 236 HD13 -0.76 -0.02 -0.35 -0.04 0.93 -0.24 1phqA1 LEU 236 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 1phqA1 PHE 237 H 0.12 0.27 0.10 -0.55 8.34 8.27 1phqA1 PHE 237 HA 0.07 0.11 0.42 -0.75 4.62 4.46 1phqA1 PHE 237 HB2 -0.14 0.11 -0.26 -0.04 3.15 2.82 1phqA1 PHE 237 HB3 -0.06 -0.10 -0.06 -0.04 3.06 2.79 1phqA1 PHE 237 HD2 -0.07 -0.09 -0.22 -0.04 7.28 6.86 1phqA1 PHE 237 HE2 -0.01 -0.04 -0.22 -0.04 7.38 7.06 1phqA1 PHE 237 HZ -0.01 -0.04 -0.19 -0.04 7.32 7.05 1phqA1 ILE 238 H -0.08 0.13 -0.14 -0.55 8.25 7.60 1phqA1 ILE 238 HA 0.08 0.10 0.96 -0.75 4.18 4.57 1phqA1 ILE 238 HB 0.12 -0.02 -0.08 -0.04 1.89 1.88 1phqA1 ILE 238 HG12 0.03 -0.13 0.15 -0.04 1.49 1.50 1phqA1 ILE 238 HG13 -0.00 -0.07 0.12 -0.04 1.21 1.22 1phqA1 ILE 238 HG23 0.22 0.01 -0.14 -0.04 0.93 0.98 1phqA1 ILE 238 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.78 1phqA1 GLU 239 H 0.03 0.27 0.16 -0.55 8.60 8.51 1phqA1 GLU 239 HA 0.07 0.26 0.46 -0.75 4.29 4.33 1phqA1 GLU 239 HB2 -0.00 -0.03 -0.16 -0.04 2.09 1.85 1phqA1 GLU 239 HB3 0.02 -0.04 -0.11 -0.04 1.99 1.83 1phqA1 GLU 239 HG2 -0.07 0.30 -0.45 -0.04 2.34 2.08 1phqA1 GLU 239 HG3 0.06 -0.10 -0.62 -0.04 2.34 1.64 1phqA1 ALA 240 H 0.10 0.59 0.31 -0.55 8.40 8.85 1phqA1 ALA 240 HA 0.02 -0.23 0.96 -0.75 4.34 4.34 1phqA1 ALA 240 HB3 -0.06 0.04 -0.12 -0.04 1.41 1.23 1phqA1 HIS 241 H 0.09 0.70 0.29 -0.55 8.41 8.95 1phqA1 HIS 241 HA 0.03 0.21 0.85 -0.75 4.63 4.96 1phqA1 HIS 241 HB2 0.01 -0.02 -0.16 -0.04 3.26 3.06 1phqA1 HIS 241 HB3 0.01 -0.02 -0.14 -0.04 3.20 3.00 1phqA1 HIS 241 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 1phqA1 HIS 241 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 1phqA1 PRO 242 HA 0.02 0.01 0.54 -0.51 4.44 4.50 1phqA1 PRO 242 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1phqA1 PRO 242 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1phqA1 PRO 242 HG2 -0.11 0.08 0.06 -0.04 2.03 2.02 1phqA1 PRO 242 HG3 -0.07 0.07 0.04 -0.04 2.03 2.02 1phqA1 PRO 242 HD2 -0.62 0.08 0.19 -0.04 3.68 3.29 1phqA1 PRO 242 HD3 -0.31 0.20 0.21 -0.04 3.65 3.71 1phqA1 ASP 243 H 0.47 0.11 -0.24 -0.55 8.40 8.19 1phqA1 ASP 243 HA 0.10 0.26 0.84 -0.75 4.63 5.07 1phqA1 ASP 243 HB2 0.11 0.04 -0.09 -0.04 2.71 2.72 1phqA1 ASP 243 HB3 0.14 -0.05 0.18 -0.04 2.70 2.93 1phqA1 PRO 244 HA -0.08 0.04 0.23 -0.51 4.44 4.12 1phqA1 PRO 244 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.21 1phqA1 PRO 244 HB3 -0.01 0.13 -0.13 -0.04 2.02 1.98 1phqA1 PRO 244 HG2 0.02 0.01 -0.15 -0.04 2.03 1.87 1phqA1 PRO 244 HG3 0.08 -0.01 -0.06 -0.04 2.03 2.00 1phqA1 PRO 244 HD2 0.04 0.09 0.01 -0.04 3.68 3.77 1phqA1 PRO 244 HD3 0.09 0.20 -0.75 -0.04 3.65 3.15 1phqA1 GLU 245 H -0.00 0.11 -0.15 -0.55 8.60 8.02 1phqA1 GLU 245 HA -0.06 0.11 0.31 -0.75 4.29 3.90 1phqA1 GLU 245 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 1phqA1 GLU 245 HB3 -0.16 0.06 -0.07 -0.04 1.99 1.79 1phqA1 GLU 245 HG2 -0.06 0.05 0.03 -0.04 2.34 2.33 1phqA1 GLU 245 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.29 1phqA1 HIS 246 H 0.08 0.04 -0.29 -0.55 8.41 7.69 1phqA1 HIS 246 HA -0.02 0.19 0.66 -0.75 4.63 4.70 1phqA1 HIS 246 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.29 1phqA1 HIS 246 HB3 -0.01 0.02 -0.05 -0.04 3.20 3.12 1phqA1 HIS 246 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.88 1phqA1 HIS 246 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1phqA1 ALA 247 H -0.01 0.37 0.08 -0.55 8.40 8.30 1phqA1 ALA 247 HA -0.04 0.01 0.33 -0.75 4.34 3.88 1phqA1 ALA 247 HB3 -0.43 -0.03 0.05 -0.04 1.41 0.96 1phqA1 LYS 248 H -0.05 -0.07 -1.61 -0.55 8.42 6.15 1phqA1 LYS 248 HA -0.06 -0.10 0.25 -0.75 4.32 3.65 1phqA1 LYS 248 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1phqA1 LYS 248 HB3 -0.05 0.12 0.20 -0.04 1.79 2.02 1phqA1 LYS 248 HG2 -0.03 -0.07 0.10 -0.04 1.46 1.42 1phqA1 LYS 248 HG3 -0.03 0.07 -0.04 -0.04 1.46 1.43 1phqA1 LYS 248 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1phqA1 LYS 248 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.52 1phqA1 LYS 248 HE2 -0.08 0.33 0.19 -0.04 2.99 3.40 1phqA1 LYS 248 HE3 -0.05 -0.05 0.09 -0.04 2.99 2.94 1phqA1 CYS 249 H -0.04 0.13 0.35 -0.55 8.50 8.40 1phqA1 CYS 249 HA 0.00 0.09 0.68 -0.75 4.58 4.60 1phqA1 CYS 249 HB2 0.01 0.01 0.20 -0.04 2.97 3.16 1phqA1 CYS 249 HB3 0.02 -0.16 0.23 -0.04 2.97 3.02 1phqA1 ASP 250 H 0.02 0.05 0.14 -0.55 8.40 8.07 1phqA1 ASP 250 HA 0.02 0.40 0.86 -0.75 4.63 5.15 1phqA1 ASP 250 HB2 0.03 -0.09 -0.00 -0.04 2.71 2.60 1phqA1 ASP 250 HB3 0.04 -0.16 0.18 -0.04 2.70 2.72 1phqA1 GLY 251 H 0.05 0.23 0.18 -0.55 8.43 8.35 1phqA1 GLY 251 HA2 0.11 -0.05 0.31 -0.51 4.01 3.88 1phqA1 GLY 251 HA3 0.09 0.12 0.81 -0.51 4.01 4.51 1phqA1 PRO 252 HA -0.03 -0.00 0.37 -0.51 4.44 4.27 1phqA1 PRO 252 HB2 -0.23 -0.01 -0.24 -0.04 2.28 1.76 1phqA1 PRO 252 HB3 -0.73 -0.01 -0.16 -0.04 2.02 1.07 1phqA1 PRO 252 HG2 -0.29 -0.00 -0.09 -0.04 2.03 1.60 1phqA1 PRO 252 HG3 -1.30 0.03 -0.04 -0.04 2.03 0.68 1phqA1 PRO 252 HD2 -0.02 0.16 0.03 -0.04 3.68 3.82 1phqA1 PRO 252 HD3 0.12 0.07 0.16 -0.04 3.65 3.95 1phqA1 SER 253 H -0.09 0.32 -0.04 -0.55 8.46 8.10 1phqA1 SER 253 HA -0.03 0.16 0.56 -0.75 4.49 4.42 1phqA1 SER 253 HB2 -0.02 0.10 -0.67 -0.04 3.95 3.31 1phqA1 SER 253 HB3 -0.01 0.19 -0.07 -0.04 3.93 4.01 1phqA1 ALA 254 H -0.02 0.13 -0.11 -0.55 8.40 7.85 1phqA1 ALA 254 HA -0.02 0.15 0.46 -0.75 4.34 4.18 1phqA1 ALA 254 HB3 0.05 -0.07 -0.18 -0.04 1.41 1.16 1phqA1 LEU 255 H -0.02 0.40 0.67 -0.55 8.37 8.88 1phqA1 LEU 255 HA -0.10 0.26 0.72 -0.75 4.35 4.48 1phqA1 LEU 255 HB2 -0.18 0.00 0.07 -0.04 1.64 1.50 1phqA1 LEU 255 HB3 -0.08 -0.10 0.04 -0.04 1.64 1.46 1phqA1 LEU 255 HG -0.16 0.01 -0.37 -0.04 1.64 1.09 1phqA1 LEU 255 HD13 -0.44 0.02 -0.04 -0.04 0.93 0.43 1phqA1 LEU 255 HD23 -0.26 -0.01 -0.18 -0.04 0.89 0.40 1phqA1 PRO 256 HA 0.00 0.23 0.73 -0.51 4.44 4.89 1phqA1 PRO 256 HB2 -0.02 -0.06 0.20 -0.04 2.28 2.36 1phqA1 PRO 256 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1phqA1 PRO 256 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 1phqA1 PRO 256 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 1phqA1 PRO 256 HD2 -0.11 0.09 0.15 -0.04 3.68 3.77 1phqA1 PRO 256 HD3 -0.08 0.27 0.20 -0.04 3.65 3.99 1phqA1 LEU 257 H -0.00 0.45 0.05 -0.55 8.37 8.31 1phqA1 LEU 257 HA -0.06 0.01 0.16 -0.75 4.35 3.70 1phqA1 LEU 257 HB2 -0.00 0.05 -0.12 -0.04 1.64 1.53 1phqA1 LEU 257 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1phqA1 LEU 257 HG -0.06 0.01 -0.15 -0.04 1.64 1.40 1phqA1 LEU 257 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 1phqA1 LEU 257 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1phqA1 ALA 258 H 0.02 0.11 -0.07 -0.55 8.40 7.92 1phqA1 ALA 258 HA 0.02 0.03 0.41 -0.75 4.34 4.04 1phqA1 ALA 258 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1phqA1 LYS 259 H 0.03 0.38 -0.17 -0.55 8.42 8.10 1phqA1 LYS 259 HA 0.07 0.01 0.35 -0.75 4.32 3.99 1phqA1 LYS 259 HB2 -0.02 0.12 0.07 -0.04 1.87 1.99 1phqA1 LYS 259 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 1phqA1 LYS 259 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1phqA1 LYS 259 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1phqA1 LYS 259 HD2 0.03 -0.00 0.02 -0.04 1.69 1.69 1phqA1 LYS 259 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1phqA1 LYS 259 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1phqA1 LYS 259 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1phqA1 LEU 260 H 0.08 0.77 -0.55 -0.55 8.37 8.12 1phqA1 LEU 260 HA 0.06 -0.03 0.32 -0.75 4.35 3.94 1phqA1 LEU 260 HB2 -0.33 0.32 0.10 -0.04 1.64 1.69 1phqA1 LEU 260 HB3 -0.52 -0.05 0.04 -0.04 1.64 1.06 1phqA1 LEU 260 HG -0.43 -0.07 -0.07 -0.04 1.64 1.03 1phqA1 LEU 260 HD13 -0.82 -0.01 -0.14 -0.04 0.93 -0.08 1phqA1 LEU 260 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.94 1phqA1 GLU 261 H 0.05 0.23 0.03 -0.55 8.60 8.36 1phqA1 GLU 261 HA 0.04 0.07 0.39 -0.75 4.29 4.03 1phqA1 GLU 261 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 1phqA1 GLU 261 HB3 0.11 0.05 0.18 -0.04 1.99 2.29 1phqA1 GLU 261 HG2 0.05 -0.00 -0.12 -0.04 2.34 2.23 1phqA1 GLU 261 HG3 0.04 -0.03 -0.21 -0.04 2.34 2.10 1phqA1 PRO 262 HA 0.05 0.06 0.35 -0.51 4.44 4.39 1phqA1 PRO 262 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 1phqA1 PRO 262 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1phqA1 PRO 262 HG2 0.10 0.13 -0.07 -0.04 2.03 2.15 1phqA1 PRO 262 HG3 0.06 0.03 0.00 -0.04 2.03 2.08 1phqA1 PRO 262 HD2 0.10 0.06 -0.18 -0.04 3.68 3.62 1phqA1 PRO 262 HD3 0.08 0.13 0.12 -0.04 3.65 3.93 1phqA1 PHE 263 H 0.22 0.27 -0.85 -0.55 8.34 7.43 1phqA1 PHE 263 HA 0.02 0.00 0.54 -0.75 4.62 4.43 1phqA1 PHE 263 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 1phqA1 PHE 263 HB3 0.02 0.34 0.23 -0.04 3.06 3.60 1phqA1 PHE 263 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 1phqA1 PHE 263 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.26 1phqA1 PHE 263 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 1phqA1 LEU 264 H 0.09 0.62 0.19 -0.55 8.37 8.73 1phqA1 LEU 264 HA -0.31 -0.05 0.48 -0.75 4.35 3.72 1phqA1 LEU 264 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 1phqA1 LEU 264 HB3 0.04 0.01 0.03 -0.04 1.64 1.68 1phqA1 LEU 264 HG 0.25 0.09 0.01 -0.04 1.64 1.95 1phqA1 LEU 264 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.96 1phqA1 LEU 264 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.87 1phqA1 LYS 265 H -0.02 0.32 -0.50 -0.55 8.42 7.67 1phqA1 LYS 265 HA -0.01 0.11 0.50 -0.75 4.32 4.17 1phqA1 LYS 265 HB2 0.00 0.12 0.02 -0.04 1.87 1.97 1phqA1 LYS 265 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1phqA1 LYS 265 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1phqA1 LYS 265 HG3 0.02 0.08 -0.14 -0.04 1.46 1.38 1phqA1 LYS 265 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1phqA1 LYS 265 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1phqA1 LYS 265 HE2 0.03 -0.08 -0.15 -0.04 2.99 2.74 1phqA1 LYS 265 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1phqA1 GLN 266 H -0.09 0.31 -0.32 -0.55 8.47 7.83 1phqA1 GLN 266 HA -0.03 0.03 0.31 -0.75 4.36 3.91 1phqA1 GLN 266 HB2 -0.25 0.33 0.19 -0.04 2.15 2.38 1phqA1 GLN 266 HB3 -0.06 -0.08 -0.01 -0.04 2.02 1.82 1phqA1 GLN 266 HG2 0.00 0.12 0.17 -0.04 2.40 2.65 1phqA1 GLN 266 HG3 0.06 -0.07 0.15 -0.04 2.39 2.49 1phqA1 GLN 266 HE21 0.05 -0.04 -0.00 -0.04 6.97 6.93 1phqA1 GLN 266 HE22 0.08 -0.00 0.01 -0.04 7.69 7.73 1phqA1 MET 267 H -0.19 0.20 -0.35 -0.55 8.47 7.59 1phqA1 MET 267 HA -0.10 0.07 0.42 -0.75 4.52 4.16 1phqA1 MET 267 HB2 0.10 0.14 0.09 -0.04 2.15 2.43 1phqA1 MET 267 HB3 -0.18 -0.04 0.03 -0.04 2.03 1.79 1phqA1 MET 267 HG2 -0.51 0.13 0.07 -0.04 2.63 2.28 1phqA1 MET 267 HG3 -0.35 -0.03 -0.01 -0.04 2.56 2.13 1phqA1 MET 267 HE3 -0.19 0.01 -0.27 -0.04 2.10 1.60 1phqA1 LYS 268 H 0.03 0.44 -0.09 -0.55 8.42 8.24 1phqA1 LYS 268 HA 0.08 0.01 0.36 -0.75 4.32 4.02 1phqA1 LYS 268 HB2 0.02 0.13 0.19 -0.04 1.87 2.18 1phqA1 LYS 268 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1phqA1 LYS 268 HG2 0.00 -0.12 0.03 -0.04 1.46 1.34 1phqA1 LYS 268 HG3 -0.01 0.08 0.07 -0.04 1.46 1.55 1phqA1 LYS 268 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 1phqA1 LYS 268 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 1phqA1 LYS 268 HE2 -0.02 -0.05 0.07 -0.04 2.99 2.95 1phqA1 LYS 268 HE3 -0.02 -0.11 0.05 -0.04 2.99 2.87 1phqA1 ALA 269 H -0.00 0.54 -0.18 -0.55 8.40 8.21 1phqA1 ALA 269 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 1phqA1 ALA 269 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1phqA1 ILE 270 H 0.01 0.25 -1.44 -0.55 8.25 6.53 1phqA1 ILE 270 HA 0.03 0.12 0.75 -0.75 4.18 4.33 1phqA1 ILE 270 HB -0.01 0.06 0.26 -0.04 1.89 2.17 1phqA1 ILE 270 HG12 -0.01 0.26 -0.16 -0.04 1.49 1.55 1phqA1 ILE 270 HG13 -0.01 -0.11 -0.02 -0.04 1.21 1.03 1phqA1 ILE 270 HG23 0.02 0.00 -0.32 -0.04 0.93 0.60 1phqA1 ILE 270 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1phqA1 ASP 271 H 0.04 0.82 0.29 -0.55 8.40 9.00 1phqA1 ASP 271 HA 0.07 0.07 0.36 -0.75 4.63 4.38 1phqA1 ASP 271 HB2 0.21 -0.08 0.11 -0.04 2.71 2.91 1phqA1 ASP 271 HB3 0.27 -0.02 -0.03 -0.04 2.70 2.88 1phqA1 ASP 272 H 0.03 0.52 -0.37 -0.55 8.40 8.03 1phqA1 ASP 272 HA -0.01 0.15 0.80 -0.75 4.63 4.82 1phqA1 ASP 272 HB2 -0.01 0.22 0.15 -0.04 2.71 3.03 1phqA1 ASP 272 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.57 1phqA1 LEU 273 H -0.04 0.19 -0.08 -0.55 8.37 7.90 1phqA1 LEU 273 HA -0.21 0.02 0.28 -0.75 4.35 3.69 1phqA1 LEU 273 HB2 -0.07 -0.10 0.10 -0.04 1.64 1.53 1phqA1 LEU 273 HB3 -0.03 0.24 -0.09 -0.04 1.64 1.72 1phqA1 LEU 273 HG -0.03 -0.04 0.10 -0.04 1.64 1.63 1phqA1 LEU 273 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 1phqA1 LEU 273 HD23 -0.23 -0.02 0.13 -0.04 0.89 0.73 1phqA1 VAL 274 H -0.04 0.10 -0.99 -0.55 8.24 6.76 1phqA1 VAL 274 HA 0.10 0.13 0.87 -0.75 4.13 4.48 1phqA1 VAL 274 HB 0.11 0.11 -0.13 -0.04 2.12 2.18 1phqA1 VAL 274 HG13 0.25 -0.02 -0.17 -0.04 0.97 0.99 1phqA1 VAL 274 HG23 0.32 -0.04 -0.15 -0.04 0.95 1.05 1phqA1 LYS 275 H -0.00 0.16 -0.16 -0.55 8.42 7.86 1phqA1 LYS 275 HA 0.05 0.08 0.54 -0.75 4.32 4.23 1phqA1 LYS 275 HB2 0.04 0.33 0.30 -0.04 1.87 2.50 1phqA1 LYS 275 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 1phqA1 LYS 275 HG2 0.03 -0.17 -0.48 -0.04 1.46 0.79 1phqA1 LYS 275 HG3 0.02 0.17 0.12 -0.04 1.46 1.73 1phqA1 LYS 275 HD2 0.04 -0.06 -0.40 -0.04 1.69 1.22 1phqA1 LYS 275 HD3 0.04 -0.11 0.08 -0.04 1.68 1.66 1phqA1 LYS 275 HE2 0.06 -0.02 0.14 -0.04 2.99 3.13 1phqA1 LYS 275 HE3 0.08 0.04 0.05 -0.04 2.99 3.11 1phqA1 GLY 276 H -0.12 0.06 -0.92 -0.55 8.43 6.90 1phqA1 GLY 276 HA2 -0.02 0.15 0.68 -0.51 4.01 4.31 1phqA1 GLY 276 HA3 -0.10 -0.04 0.27 -0.51 4.01 3.64 1phqA1 PHE 277 H 0.12 0.30 -0.14 -0.55 8.34 8.07 1phqA1 PHE 277 HA 0.00 0.13 0.83 -0.75 4.62 4.83 1phqA1 PHE 277 HB2 0.00 0.24 0.07 -0.04 3.15 3.43 1phqA1 PHE 277 HB3 0.00 -0.06 -0.16 -0.04 3.06 2.80 1phqA1 PHE 277 HD2 0.00 -0.01 0.13 -0.04 7.28 7.37 1phqA1 PHE 277 HE2 0.00 -0.07 0.06 -0.04 7.38 7.32 1phqA1 PHE 277 HZ 0.00 -0.09 0.06 -0.04 7.32 7.25 1phqA1 GLU 278 H 0.25 0.13 0.05 -0.55 8.60 8.49 1phqA1 GLU 278 HA 0.07 0.08 0.56 -0.75 4.29 4.25 1phqA1 GLU 278 HB2 0.09 -0.04 0.18 -0.04 2.09 2.27 1phqA1 GLU 278 HB3 0.05 0.05 0.06 -0.04 1.99 2.11 1phqA1 GLU 278 HG2 0.06 0.01 -0.02 -0.04 2.34 2.35 1phqA1 GLU 278 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1phqA1 GLU 279 H 0.06 0.26 0.20 -0.55 8.60 8.57 1phqA1 GLU 279 HA 0.03 -0.00 0.33 -0.75 4.29 3.90 1phqA1 GLU 279 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 1phqA1 GLU 279 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 1phqA1 GLU 279 HG2 0.01 0.10 -0.08 -0.04 2.34 2.33 1phqA1 GLU 279 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1phqA1 LEU 280 H -0.02 0.07 0.15 -0.55 8.37 8.03 1phqA1 LEU 280 HA -0.01 0.24 0.94 -0.75 4.35 4.77 1phqA1 LEU 280 HB2 -0.07 0.10 0.03 -0.04 1.64 1.66 1phqA1 LEU 280 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 1phqA1 LEU 280 HG -0.03 -0.33 0.01 -0.04 1.64 1.24 1phqA1 LEU 280 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 1phqA1 LEU 280 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.75 1phqA1 ASP 281 H -0.02 0.22 0.03 -0.55 8.40 8.08 1phqA1 ASP 281 HA -0.02 0.10 0.67 -0.75 4.63 4.63 1phqA1 ASP 281 HB2 -0.01 0.21 -0.13 -0.04 2.71 2.75 1phqA1 ASP 281 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1phqA1 THR 282 H -0.02 0.24 0.07 -0.55 8.28 8.02 1phqA1 THR 282 HA -0.02 0.16 0.60 -0.75 4.39 4.38 1phqA1 THR 282 HB -0.02 0.04 0.16 -0.04 4.32 4.45 1phqA1 THR 282 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 1phqA1 SER 283 H -0.01 -0.09 -0.54 -0.55 8.46 7.28 1phqA1 SER 283 HA -0.01 0.12 0.45 -0.75 4.49 4.30 1phqA1 SER 283 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1phqA1 SER 283 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 1phqA1 LYS 284 H -0.01 0.08 -0.07 -0.55 8.42 7.87 1phqA1 LYS 284 HA -0.01 0.12 0.23 -0.75 4.32 3.92 1phqA1 LYS 284 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 1phqA1 LYS 284 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1phqA1 LYS 284 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 1phqA1 LYS 284 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 1phqA1 LYS 284 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1phqA1 LYS 284 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1phqA1 LYS 284 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1phqA1 LYS 284 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96