============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 12 0.900 16.224 19.197 13.933 -99.200 -91.000 TRP 15 1.040 23.709 14.600 11.766 -99.200 -91.000 TRP6 15 1.020 24.589 13.961 9.680 -99.200 -91.000 HIS 16 0.900 17.176 18.935 9.430 -99.200 -91.000 HIS 23 0.900 14.503 13.866 27.228 -99.200 -91.000 PHE 26 1.000 22.711 16.248 20.948 -99.200 -91.000 HIS 52 0.900 1.061 12.590 20.339 -99.200 -91.000 TRP 53 1.040 -0.592 7.948 26.115 -99.200 -91.000 TRP6 53 1.020 -0.856 5.698 26.708 -99.200 -91.000 TYR 57 0.840 -14.288 3.982 19.907 -99.200 -91.000 HIS 59 0.900 -15.696 -2.599 15.355 -99.200 -91.000 TYR 60 0.840 -10.788 -11.503 18.309 -99.200 -91.000 TRP 68 1.040 -7.156 4.493 25.457 -99.200 -91.000 TRP6 68 1.020 -7.646 6.801 25.491 -99.200 -91.000 TYR 77 0.840 -6.188 1.102 29.777 -99.200 -91.000 PHE 89 1.000 -12.578 9.006 23.596 -99.200 -91.000 TRP 96 1.040 -5.174 7.304 27.972 -99.200 -91.000 TRP6 96 1.020 -5.310 9.608 27.456 -99.200 -91.000 TYR 97 0.840 -4.938 13.280 33.068 -99.200 -91.000 PHE 100 1.000 -1.766 3.939 30.949 -99.200 -91.000 PHE 113 1.000 -11.753 8.757 18.822 -99.200 -91.000 TYR 124 0.840 -12.260 19.548 34.497 -99.200 -91.000 HIS 129 0.900 -8.542 14.383 21.106 -99.200 -91.000 HIS 143 0.900 -6.806 -0.669 16.173 -99.200 -91.000 PHE 157 1.000 -6.229 -15.896 30.319 -99.200 -91.000 PHE 160 1.000 -12.685 -9.823 24.308 -99.200 -91.000 PHE 187 1.000 3.862 5.316 30.807 -99.200 -91.000 PHE 189 1.000 15.188 5.991 30.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hphC1 MET 1 HA 0.04 0.01 0.16 -0.75 4.52 3.97 3hphC1 VAL 2 H 0.03 0.17 0.06 -0.55 8.24 7.95 3hphC1 VAL 2 HA 0.03 0.11 0.74 -0.75 4.13 4.26 3hphC1 GLU 3 H 0.02 0.14 -0.39 -0.55 8.60 7.83 3hphC1 GLU 3 HA 0.01 0.16 0.66 -0.75 4.29 4.36 3hphC1 ASN 4 H 0.02 0.15 -0.33 -0.55 8.53 7.83 3hphC1 ASN 4 HA 0.02 0.12 0.77 -0.75 4.76 4.92 3hphC1 ASN 4 HB2 0.06 0.00 -0.07 -0.04 2.88 2.83 3hphC1 ASN 4 HB3 0.09 0.16 0.06 -0.04 2.79 3.06 3hphC1 ASN 4 HD21 0.18 -0.11 0.06 -0.04 7.03 7.12 3hphC1 ASN 4 HD22 0.18 0.53 0.17 -0.04 7.74 8.58 3hphC1 ILE 5 H -0.00 0.06 -0.12 -0.55 8.25 7.64 3hphC1 ILE 5 HA -0.05 0.06 0.42 -0.75 4.18 3.87 3hphC1 ILE 5 HB -0.02 0.06 0.04 -0.04 1.89 1.93 3hphC1 ILE 5 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 3hphC1 ILE 5 HG13 0.00 -0.10 0.02 -0.04 1.21 1.10 3hphC1 ILE 5 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 3hphC1 ILE 5 HD13 -0.01 0.02 0.06 -0.04 0.88 0.92 3hphC1 PRO 6 HA -0.05 0.06 0.35 -0.51 4.44 4.29 3hphC1 PRO 6 HB2 -0.03 0.07 -0.08 -0.04 2.28 2.19 3hphC1 PRO 6 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 3hphC1 PRO 6 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.93 3hphC1 PRO 6 HG3 -0.01 0.11 -0.02 -0.04 2.03 2.06 3hphC1 PRO 6 HD2 -0.02 -0.03 -0.28 -0.04 3.68 3.32 3hphC1 PRO 6 HD3 -0.02 0.14 -0.00 -0.04 3.65 3.73 3hphC1 LEU 7 H -0.07 0.21 -0.33 -0.55 8.37 7.63 3hphC1 LEU 7 HA -0.09 0.03 0.45 -0.75 4.35 3.99 3hphC1 LEU 7 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 3hphC1 LEU 7 HB3 -0.10 0.22 0.09 -0.04 1.64 1.81 3hphC1 LEU 7 HG -0.10 -0.03 -0.13 -0.04 1.64 1.35 3hphC1 LEU 7 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3hphC1 LEU 7 HD23 0.22 0.02 -0.01 -0.04 0.89 1.08 3hphC1 ALA 8 H -0.30 0.39 -0.15 -0.55 8.40 7.80 3hphC1 ALA 8 HA -0.97 0.02 0.48 -0.75 4.34 3.11 3hphC1 ALA 8 HB3 -0.25 0.04 0.08 -0.04 1.41 1.23 3hphC1 GLU 9 H -0.13 0.53 -0.08 -0.55 8.60 8.38 3hphC1 GLU 9 HA -0.05 0.04 0.47 -0.75 4.29 3.99 3hphC1 GLU 9 HB2 -0.06 -0.01 0.05 -0.04 2.09 2.03 3hphC1 GLU 9 HB3 -0.06 0.08 0.12 -0.04 1.99 2.09 3hphC1 GLU 9 HG2 -0.03 0.00 -0.26 -0.04 2.34 2.01 3hphC1 GLU 9 HG3 -0.03 0.01 0.01 -0.04 2.34 2.30 3hphC1 GLU 10 H -0.10 0.56 -0.11 -0.55 8.60 8.40 3hphC1 GLU 10 HA -0.07 0.02 0.35 -0.75 4.29 3.84 3hphC1 GLU 10 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.09 3hphC1 GLU 10 HB3 -0.08 0.09 0.21 -0.04 1.99 2.17 3hphC1 GLU 10 HG2 -0.04 0.01 -0.19 -0.04 2.34 2.08 3hphC1 GLU 10 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.24 3hphC1 GLU 11 H -0.14 0.50 -0.24 -0.55 8.60 8.18 3hphC1 GLU 11 HA -0.02 0.08 0.57 -0.75 4.29 4.16 3hphC1 GLU 11 HB2 -0.12 0.09 0.13 -0.04 2.09 2.15 3hphC1 GLU 11 HB3 0.31 -0.09 0.01 -0.04 1.99 2.19 3hphC1 GLU 11 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 3hphC1 GLU 11 HG3 0.34 -0.02 -0.02 -0.04 2.34 2.60 3hphC1 HIS 12 H 0.00 0.67 -0.05 -0.55 8.41 8.49 3hphC1 HIS 12 HA -0.03 -0.11 0.52 -0.75 4.63 4.25 3hphC1 HIS 12 HB2 -0.03 0.00 0.11 -0.04 3.26 3.31 3hphC1 HIS 12 HB3 -0.09 0.11 0.15 -0.04 3.20 3.33 3hphC1 HIS 12 HD2 -0.04 0.03 -0.26 -0.04 6.97 6.65 3hphC1 HIS 12 HE1 0.13 0.04 -0.11 -0.04 7.75 7.77 3hphC1 ASN 13 H -0.11 0.52 -0.29 -0.55 8.53 8.11 3hphC1 ASN 13 HA -0.33 0.00 0.37 -0.75 4.76 4.04 3hphC1 ASN 13 HB2 -0.11 0.17 0.09 -0.04 2.88 2.99 3hphC1 ASN 13 HB3 -0.12 -0.04 0.00 -0.04 2.79 2.59 3hphC1 ASN 13 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3hphC1 ASN 13 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.68 3hphC1 LYS 14 H -0.42 0.25 -0.63 -0.55 8.42 7.07 3hphC1 LYS 14 HA -0.53 0.13 0.86 -0.75 4.32 4.02 3hphC1 LYS 14 HB2 -0.98 0.10 0.19 -0.04 1.87 1.14 3hphC1 LYS 14 HB3 -1.68 -0.06 0.03 -0.04 1.79 0.04 3hphC1 LYS 14 HG2 -0.41 -0.05 0.02 -0.04 1.46 0.97 3hphC1 LYS 14 HG3 -0.32 0.09 -0.03 -0.04 1.46 1.16 3hphC1 LYS 14 HD2 -0.15 0.01 0.05 -0.04 1.69 1.56 3hphC1 LYS 14 HD3 -0.24 -0.05 0.01 -0.04 1.68 1.36 3hphC1 LYS 14 HE2 -0.12 -0.04 -0.01 -0.04 2.99 2.78 3hphC1 LYS 14 HE3 -0.09 0.06 -0.04 -0.04 2.99 2.88 3hphC1 TRP 15 H -0.37 0.28 0.14 -0.55 7.97 7.47 3hphC1 TRP 15 HA -0.01 0.21 0.69 -0.75 4.62 4.75 3hphC1 TRP 15 HB2 -0.03 -0.05 0.01 -0.04 3.23 3.11 3hphC1 TRP 15 HB3 -0.00 -0.03 0.03 -0.04 3.23 3.18 3hphC1 TRP 15 HD1 0.03 0.02 0.02 -0.04 7.22 7.25 3hphC1 TRP 15 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 3hphC1 TRP 15 HE3 0.01 0.03 -0.01 -0.04 7.59 7.57 3hphC1 TRP 15 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.36 3hphC1 TRP 15 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.07 3hphC1 TRP 15 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.11 3hphC1 HIS 16 H -0.58 0.45 0.24 -0.55 8.41 7.98 3hphC1 HIS 16 HA -0.88 0.08 0.36 -0.75 4.63 3.44 3hphC1 HIS 16 HB2 -0.04 0.09 -0.24 -0.04 3.26 3.03 3hphC1 HIS 16 HB3 -0.08 -0.06 0.10 -0.04 3.20 3.11 3hphC1 HIS 16 HD2 -0.12 0.07 -0.38 -0.04 6.97 6.50 3hphC1 HIS 16 HE1 -0.04 -0.11 -0.02 -0.04 7.75 7.54 3hphC1 GLN 17 H 0.14 -0.02 -0.23 -0.55 8.47 7.82 3hphC1 GLN 17 HA 0.14 0.09 0.61 -0.75 4.36 4.45 3hphC1 GLN 17 HB2 0.13 -0.11 0.08 -0.04 2.15 2.20 3hphC1 GLN 17 HB3 0.15 0.06 0.02 -0.04 2.02 2.21 3hphC1 GLN 17 HG2 0.26 0.05 -0.20 -0.04 2.40 2.46 3hphC1 GLN 17 HG3 0.21 -0.05 -0.15 -0.04 2.39 2.35 3hphC1 GLN 17 HE21 0.41 0.03 -0.14 -0.04 6.97 7.23 3hphC1 GLN 17 HE22 0.36 -0.00 -0.13 -0.04 7.69 7.88 3hphC1 ASP 18 H 0.12 0.03 0.14 -0.55 8.40 8.15 3hphC1 ASP 18 HA 0.15 0.30 0.41 -0.75 4.63 4.74 3hphC1 ASP 18 HB2 0.07 -0.01 0.22 -0.04 2.71 2.95 3hphC1 ASP 18 HB3 0.09 0.14 0.14 -0.04 2.70 3.03 3hphC1 ALA 19 H 0.06 0.21 0.16 -0.55 8.40 8.29 3hphC1 ALA 19 HA 0.06 0.17 0.19 -0.75 4.34 4.01 3hphC1 ALA 19 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 3hphC1 VAL 20 H 0.07 0.09 -0.10 -0.55 8.24 7.76 3hphC1 VAL 20 HA 0.14 0.09 0.41 -0.75 4.13 4.01 3hphC1 VAL 20 HB 0.07 -0.02 0.03 -0.04 2.12 2.15 3hphC1 VAL 20 HG13 0.07 0.03 -0.15 -0.04 0.97 0.88 3hphC1 VAL 20 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 3hphC1 SER 21 H 0.09 0.01 -0.35 -0.55 8.46 7.67 3hphC1 SER 21 HA 0.05 0.07 0.32 -0.75 4.49 4.17 3hphC1 SER 21 HB2 0.12 0.10 0.02 -0.04 3.95 4.14 3hphC1 SER 21 HB3 0.08 0.05 -0.02 -0.04 3.93 4.00 3hphC1 LEU 22 H 0.16 0.50 -0.23 -0.55 8.37 8.25 3hphC1 LEU 22 HA 0.42 0.01 0.25 -0.75 4.35 4.29 3hphC1 LEU 22 HB2 0.14 0.05 0.07 -0.04 1.64 1.85 3hphC1 LEU 22 HB3 0.19 -0.05 -0.05 -0.04 1.64 1.69 3hphC1 LEU 22 HG 0.20 0.15 -0.09 -0.04 1.64 1.86 3hphC1 LEU 22 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3hphC1 LEU 22 HD23 0.25 -0.03 -0.03 -0.04 0.89 1.04 3hphC1 HIS 23 H 0.22 0.53 -0.20 -0.55 8.41 8.42 3hphC1 HIS 23 HA 0.08 0.09 0.33 -0.75 4.63 4.38 3hphC1 HIS 23 HB2 0.05 -0.07 0.05 -0.04 3.26 3.25 3hphC1 HIS 23 HB3 0.05 0.09 0.16 -0.04 3.20 3.46 3hphC1 HIS 23 HD2 0.04 0.28 -0.04 -0.04 6.97 7.20 3hphC1 HIS 23 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 3hphC1 LEU 24 H 0.04 0.47 -0.20 -0.55 8.37 8.13 3hphC1 LEU 24 HA -0.22 0.06 0.31 -0.75 4.35 3.74 3hphC1 LEU 24 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 3hphC1 LEU 24 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 3hphC1 LEU 24 HG -0.04 0.01 -0.00 -0.04 1.64 1.56 3hphC1 LEU 24 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3hphC1 LEU 24 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3hphC1 GLU 25 H -0.07 0.57 0.01 -0.55 8.60 8.56 3hphC1 GLU 25 HA -0.24 0.07 0.53 -0.75 4.29 3.89 3hphC1 GLU 25 HB2 -0.30 -0.06 0.05 -0.04 2.09 1.75 3hphC1 GLU 25 HB3 -0.67 0.01 0.06 -0.04 1.99 1.34 3hphC1 GLU 25 HG2 -1.55 0.03 -0.21 -0.04 2.34 0.56 3hphC1 GLU 25 HG3 -0.47 -0.01 0.04 -0.04 2.34 1.86 3hphC1 PHE 26 H 0.07 0.38 -0.17 -0.55 8.34 8.07 3hphC1 PHE 26 HA 0.02 0.16 0.44 -0.75 4.62 4.49 3hphC1 PHE 26 HB2 0.05 0.08 0.05 -0.04 3.15 3.29 3hphC1 PHE 26 HB3 0.04 0.00 0.05 -0.04 3.06 3.10 3hphC1 PHE 26 HD2 0.04 0.07 0.01 -0.04 7.28 7.36 3hphC1 PHE 26 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.29 3hphC1 PHE 26 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 3hphC1 GLY 27 H 0.09 0.36 -0.05 -0.55 8.43 8.28 3hphC1 GLY 27 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 3hphC1 GLY 27 HA3 0.08 0.14 0.37 -0.51 4.01 4.09 3hphC1 ILE 28 H 0.20 -0.01 -0.39 -0.55 8.25 7.50 3hphC1 ILE 28 HA 0.08 0.11 0.30 -0.75 4.18 3.92 3hphC1 ILE 28 HB 0.04 -0.07 0.00 -0.04 1.89 1.83 3hphC1 ILE 28 HG12 0.18 0.09 -0.27 -0.04 1.49 1.45 3hphC1 ILE 28 HG13 0.11 -0.03 -0.46 -0.04 1.21 0.79 3hphC1 ILE 28 HG23 0.08 0.00 -0.23 -0.04 0.93 0.75 3hphC1 ILE 28 HD13 0.03 -0.04 -0.26 -0.04 0.88 0.57 3hphC1 PRO 29 HA -0.09 0.15 0.50 -0.51 4.44 4.49 3hphC1 PRO 29 HB2 -0.03 -0.29 0.11 -0.04 2.28 2.03 3hphC1 PRO 29 HB3 -0.04 0.13 0.16 -0.04 2.02 2.23 3hphC1 PRO 29 HG2 -0.01 0.06 0.16 -0.04 2.03 2.20 3hphC1 PRO 29 HG3 -0.00 0.15 0.15 -0.04 2.03 2.29 3hphC1 PRO 29 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 3hphC1 PRO 29 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 3hphC1 ARG 30 H -0.27 0.25 0.18 -0.55 8.46 8.07 3hphC1 ARG 30 HA -0.16 0.07 0.41 -0.75 4.34 3.90 3hphC1 ARG 30 HB2 -0.27 0.08 0.16 -0.04 1.90 1.83 3hphC1 ARG 30 HB3 -0.11 0.02 0.10 -0.04 1.80 1.77 3hphC1 ARG 30 HG2 -0.06 0.07 0.03 -0.04 1.67 1.66 3hphC1 ARG 30 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.53 3hphC1 ARG 30 HD2 -0.04 -0.06 0.05 -0.04 3.22 3.13 3hphC1 ARG 30 HD3 -0.12 0.06 0.03 -0.04 3.22 3.15 3hphC1 THR 31 H -0.06 0.12 -0.23 -0.55 8.28 7.56 3hphC1 THR 31 HA -0.03 0.08 0.39 -0.75 4.39 4.07 3hphC1 THR 31 HB -0.03 -0.03 0.09 -0.04 4.32 4.30 3hphC1 THR 31 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.06 3hphC1 ALA 32 H -0.03 0.12 -0.16 -0.55 8.40 7.79 3hphC1 ALA 32 HA -0.02 0.04 0.36 -0.75 4.34 3.96 3hphC1 ALA 32 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 3hphC1 ALA 33 H -0.02 0.53 -0.34 -0.55 8.40 8.02 3hphC1 ALA 33 HA -0.01 0.02 0.36 -0.75 4.34 3.96 3hphC1 ALA 33 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3hphC1 GLU 34 H -0.02 0.66 0.04 -0.55 8.60 8.73 3hphC1 GLU 34 HA -0.02 -0.05 0.48 -0.75 4.29 3.94 3hphC1 GLU 34 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 3hphC1 GLU 34 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 3hphC1 GLU 34 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.27 3hphC1 GLU 34 HG3 -0.02 0.10 0.10 -0.04 2.34 2.49 3hphC1 ASP 35 H -0.03 0.56 -0.20 -0.55 8.40 8.19 3hphC1 ASP 35 HA -0.03 0.01 0.40 -0.75 4.63 4.25 3hphC1 ASP 35 HB2 -0.03 0.22 0.18 -0.04 2.71 3.03 3hphC1 ASP 35 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.53 3hphC1 ILE 36 H -0.07 0.42 -0.23 -0.55 8.25 7.82 3hphC1 ILE 36 HA -0.09 0.03 0.27 -0.75 4.18 3.63 3hphC1 ILE 36 HB -0.15 0.13 0.10 -0.04 1.89 1.92 3hphC1 ILE 36 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.28 3hphC1 ILE 36 HG13 -0.06 0.04 0.04 -0.04 1.21 1.19 3hphC1 ILE 36 HG23 -0.26 -0.00 -0.11 -0.04 0.93 0.52 3hphC1 ILE 36 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 3hphC1 VAL 37 H -0.14 0.32 -0.15 -0.55 8.24 7.72 3hphC1 VAL 37 HA -0.27 0.06 0.43 -0.75 4.13 3.60 3hphC1 VAL 37 HB -0.05 0.00 0.16 -0.04 2.12 2.19 3hphC1 VAL 37 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.92 3hphC1 VAL 37 HG23 -0.09 -0.00 -0.02 -0.04 0.95 0.79 3hphC1 GLN 38 H -0.04 0.73 0.04 -0.55 8.47 8.65 3hphC1 GLN 38 HA -0.00 0.04 0.48 -0.75 4.36 4.12 3hphC1 GLN 39 H -0.04 0.52 -0.33 -0.55 8.47 8.08 3hphC1 GLN 39 HA -0.00 0.12 0.78 -0.75 4.36 4.50 3hphC1 CYS 40 H 0.01 0.48 -0.43 -0.55 8.50 8.02 3hphC1 CYS 40 HA 0.07 0.05 0.91 -0.75 4.58 4.87 3hphC1 CYS 40 HB2 0.16 0.08 0.08 -0.04 2.97 3.25 3hphC1 CYS 40 HB3 0.15 0.19 0.22 -0.04 2.97 3.49 3hphC1 ASP 41 H 0.05 0.13 0.08 -0.55 8.40 8.11 3hphC1 ASP 41 HA 0.02 0.20 0.28 -0.75 4.63 4.37 3hphC1 ASP 41 HB2 0.02 -0.03 0.08 -0.04 2.71 2.73 3hphC1 ASP 41 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 3hphC1 VAL 42 H 0.02 0.02 -0.10 -0.55 8.24 7.63 3hphC1 VAL 42 HA -0.06 0.10 0.57 -0.75 4.13 3.98 3hphC1 VAL 42 HB -0.31 -0.00 0.02 -0.04 2.12 1.79 3hphC1 VAL 42 HG13 -0.30 0.01 -0.05 -0.04 0.97 0.59 3hphC1 VAL 42 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.88 3hphC1 CYS 43 H 0.06 0.06 -0.30 -0.55 8.50 7.77 3hphC1 CYS 43 HA 0.01 0.06 0.56 -0.75 4.58 4.47 3hphC1 CYS 43 HB2 0.13 0.22 0.17 -0.04 2.97 3.44 3hphC1 CYS 43 HB3 0.10 -0.07 0.15 -0.04 2.97 3.11 3hphC1 GLN 44 H -0.00 0.59 -0.51 -0.55 8.47 8.00 3hphC1 GLN 44 HA 0.01 0.07 0.43 -0.75 4.36 4.12 3hphC1 GLN 44 HB2 0.02 0.10 -0.47 -0.04 2.15 1.76 3hphC1 GLN 44 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 3hphC1 GLN 44 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.30 3hphC1 GLN 44 HG3 0.01 -0.11 0.07 -0.04 2.39 2.32 3hphC1 GLN 44 HE21 0.02 -0.04 0.09 -0.04 6.97 7.00 3hphC1 GLN 44 HE22 0.02 0.14 -0.13 -0.04 7.69 7.68 3hphC1 SER 55 HA 0.03 -0.07 0.22 -0.75 4.49 3.91 3hphC1 ASN 56 H 0.04 0.08 0.07 -0.55 8.53 8.18 3hphC1 ASN 56 HA 0.06 0.11 0.37 -0.75 4.76 4.55 3hphC1 ASN 56 HB2 0.02 0.04 -0.20 -0.04 2.88 2.70 3hphC1 ASN 56 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 3hphC1 ASN 56 HD21 0.00 -0.10 0.09 -0.04 7.03 6.99 3hphC1 ASN 56 HD22 0.02 0.05 0.12 -0.04 7.74 7.89 3hphC1 LYS 57 H 0.04 0.12 0.08 -0.55 8.42 8.11 3hphC1 LYS 57 HA 0.03 0.01 0.59 -0.75 4.32 4.20 3hphC1 ARG 58 H 0.04 0.06 0.21 -0.55 8.46 8.21 3hphC1 ARG 58 HA 0.10 0.21 0.84 -0.75 4.34 4.75 3hphC1 ARG 58 HB2 0.03 0.25 0.07 -0.04 1.90 2.22 3hphC1 ARG 58 HB3 0.04 0.06 0.09 -0.04 1.80 1.95 3hphC1 ARG 58 HG2 0.04 -0.15 0.04 -0.04 1.67 1.56 3hphC1 ARG 58 HG3 0.04 -0.07 -0.21 -0.04 1.67 1.40 3hphC1 ARG 58 HD2 0.03 0.09 0.03 -0.04 3.22 3.32 3hphC1 ARG 58 HD3 0.03 0.08 0.05 -0.04 3.22 3.34 3hphC1 GLY 59 H 0.10 0.27 0.03 -0.55 8.43 8.27 3hphC1 GLY 59 HA2 0.05 0.05 0.63 -0.51 4.01 4.23 3hphC1 GLY 59 HA3 0.07 0.12 0.17 -0.51 4.01 3.86 3hphC1 ILE 60 H 0.06 0.15 0.09 -0.55 8.25 8.00 3hphC1 ILE 60 HA 0.06 -0.02 0.64 -0.75 4.18 4.11 3hphC1 ILE 60 HB 0.03 0.00 0.13 -0.04 1.89 2.01 3hphC1 ILE 60 HG12 0.07 0.10 0.04 -0.04 1.49 1.66 3hphC1 ILE 60 HG13 0.07 -0.03 0.06 -0.04 1.21 1.26 3hphC1 ILE 60 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 3hphC1 ILE 60 HD13 0.12 -0.02 0.02 -0.04 0.88 0.96 3hphC1 ASP 61 H 0.09 0.07 0.22 -0.55 8.40 8.23 3hphC1 ASP 61 HA 0.32 0.02 0.32 -0.75 4.63 4.54 3hphC1 ASP 61 HB2 0.13 0.16 -0.15 -0.04 2.71 2.82 3hphC1 ASP 61 HB3 0.23 -0.12 0.28 -0.04 2.70 3.05 3hphC1 HIS 62 H 0.17 0.35 -0.55 -0.55 8.41 7.84 3hphC1 HIS 62 HA 0.28 0.28 0.94 -0.75 4.63 5.38 3hphC1 HIS 62 HB2 0.11 0.02 -0.11 -0.04 3.26 3.24 3hphC1 HIS 62 HB3 0.06 -0.11 0.07 -0.04 3.20 3.18 3hphC1 HIS 62 HD2 0.05 0.05 -0.19 -0.04 6.97 6.83 3hphC1 HIS 62 HE1 0.12 0.01 -0.31 -0.04 7.75 7.53 3hphC1 TRP 63 H 0.36 0.77 0.37 -0.55 7.97 8.92 3hphC1 TRP 63 HA 0.01 0.13 0.99 -0.75 4.62 4.99 3hphC1 TRP 63 HB2 0.44 0.03 0.04 -0.04 3.23 3.71 3hphC1 TRP 63 HB3 0.28 0.05 -0.01 -0.04 3.23 3.51 3hphC1 TRP 63 HD1 0.26 0.17 -0.26 -0.04 7.22 7.35 3hphC1 TRP 63 HE1 0.09 0.06 -0.10 -0.04 10.20 10.21 3hphC1 TRP 63 HE3 0.32 -0.02 -0.33 -0.04 7.59 7.53 3hphC1 TRP 63 HZ2 -0.78 0.07 -0.08 -0.04 7.44 6.61 3hphC1 TRP 63 HZ3 -0.10 0.04 -0.37 -0.04 7.13 6.67 3hphC1 TRP 63 HH2 -1.69 0.03 -0.21 -0.04 7.19 5.27 3hphC1 GLN 64 H 0.09 0.50 0.41 -0.55 8.47 8.93 3hphC1 GLN 64 HA -0.09 0.35 1.01 -0.75 4.36 4.88 3hphC1 GLN 64 HB2 -0.05 -0.03 0.16 -0.04 2.15 2.20 3hphC1 GLN 64 HB3 -0.09 -0.06 0.09 -0.04 2.02 1.92 3hphC1 GLN 64 HG2 -0.05 0.12 0.10 -0.04 2.40 2.52 3hphC1 GLN 64 HG3 -0.08 0.03 -0.13 -0.04 2.39 2.17 3hphC1 GLN 64 HE21 0.01 -0.09 0.12 -0.04 6.97 6.97 3hphC1 GLN 64 HE22 0.06 0.13 -0.04 -0.04 7.69 7.80 3hphC1 VAL 65 H -0.28 0.51 0.36 -0.55 8.24 8.29 3hphC1 VAL 65 HA -0.36 0.28 0.88 -0.75 4.13 4.17 3hphC1 VAL 65 HB -0.87 0.03 -0.17 -0.04 2.12 1.06 3hphC1 VAL 65 HG13 -0.84 -0.01 -0.13 -0.04 0.97 -0.05 3hphC1 VAL 65 HG23 -1.49 0.00 -0.16 -0.04 0.95 -0.73 3hphC1 ASP 66 H -0.25 0.79 0.36 -0.55 8.40 8.74 3hphC1 ASP 66 HA -0.01 0.02 0.58 -0.75 4.63 4.47 3hphC1 ASP 66 HB2 -0.03 -0.06 -0.20 -0.04 2.71 2.39 3hphC1 ASP 66 HB3 0.30 0.05 -0.08 -0.04 2.70 2.93 3hphC1 TYR 67 H 0.24 0.06 0.17 -0.55 8.29 8.21 3hphC1 TYR 67 HA -0.09 0.24 1.02 -0.75 4.56 4.98 3hphC1 TYR 67 HB2 -0.06 -0.06 0.08 -0.04 3.06 2.98 3hphC1 TYR 67 HB3 -0.17 0.06 0.02 -0.04 2.98 2.86 3hphC1 TYR 67 HD2 -0.15 0.01 -0.10 -0.04 7.15 6.87 3hphC1 TYR 67 HE2 -0.55 -0.00 -0.09 -0.04 6.85 6.16 3hphC1 THR 68 H -0.10 0.73 0.38 -0.55 8.28 8.74 3hphC1 THR 68 HA -0.12 0.10 0.43 -0.75 4.39 4.04 3hphC1 THR 68 HB -1.38 0.06 -0.11 -0.04 4.32 2.85 3hphC1 THR 68 HG23 -0.11 0.01 -0.20 -0.04 1.22 0.88 3hphC1 HIS 69 H 0.08 0.23 0.14 -0.55 8.41 8.31 3hphC1 HIS 69 HA 0.01 0.27 0.99 -0.75 4.63 5.15 3hphC1 HIS 69 HB2 -0.03 -0.05 0.07 -0.04 3.26 3.21 3hphC1 HIS 69 HB3 -0.04 0.17 -0.08 -0.04 3.20 3.21 3hphC1 HIS 69 HD2 -0.05 0.11 -0.14 -0.04 6.97 6.84 3hphC1 HIS 69 HE1 -0.07 -0.04 -0.14 -0.04 7.75 7.46 3hphC1 TYR 70 H 0.12 0.57 0.06 -0.55 8.29 8.49 3hphC1 TYR 70 HA 0.05 0.14 0.68 -0.75 4.56 4.68 3hphC1 TYR 70 HB2 0.10 0.02 -0.05 -0.04 3.06 3.08 3hphC1 TYR 70 HB3 0.10 -0.05 0.06 -0.04 2.98 3.05 3hphC1 TYR 70 HD2 0.10 -0.04 -0.07 -0.04 7.15 7.10 3hphC1 TYR 70 HE2 0.10 0.03 -0.05 -0.04 6.85 6.90 3hphC1 GLU 71 H -0.36 0.16 -0.00 -0.55 8.60 7.85 3hphC1 GLU 71 HA -0.17 0.06 0.32 -0.75 4.29 3.75 3hphC1 GLU 71 HB2 -0.11 0.06 -0.17 -0.04 2.09 1.82 3hphC1 GLU 71 HB3 -0.07 -0.11 0.26 -0.04 1.99 2.03 3hphC1 GLU 71 HG2 -0.14 0.03 0.05 -0.04 2.34 2.25 3hphC1 GLU 71 HG3 -0.42 -0.01 0.05 -0.04 2.34 1.92 3hphC1 ASP 72 H -0.05 0.07 0.26 -0.55 8.40 8.13 3hphC1 ASP 72 HA -0.01 0.20 0.83 -0.75 4.63 4.89 3hphC1 ASP 72 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 3hphC1 ASP 72 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 3hphC1 LYS 73 H -0.08 0.26 0.16 -0.55 8.42 8.20 3hphC1 LYS 73 HA -0.15 0.05 0.59 -0.75 4.32 4.06 3hphC1 LYS 73 HB2 -0.26 0.17 0.18 -0.04 1.87 1.92 3hphC1 LYS 73 HB3 -0.37 -0.02 -0.07 -0.04 1.79 1.30 3hphC1 LYS 73 HG2 -2.00 -0.04 0.02 -0.04 1.46 -0.60 3hphC1 LYS 73 HG3 -0.54 0.01 0.06 -0.04 1.46 0.94 3hphC1 LYS 73 HD2 -0.22 -0.01 -0.04 -0.04 1.69 1.38 3hphC1 LYS 73 HD3 -0.24 0.02 0.13 -0.04 1.68 1.54 3hphC1 LYS 73 HE2 -0.46 -0.01 0.03 -0.04 2.99 2.51 3hphC1 LYS 73 HE3 -0.23 -0.01 0.03 -0.04 2.99 2.74 3hphC1 ILE 74 H -0.09 0.23 0.24 -0.55 8.25 8.08 3hphC1 ILE 74 HA -0.25 0.25 1.04 -0.75 4.18 4.46 3hphC1 ILE 74 HB -0.07 0.12 0.04 -0.04 1.89 1.94 3hphC1 ILE 74 HG12 -0.36 0.00 -0.09 -0.04 1.49 1.00 3hphC1 ILE 74 HG13 -0.04 0.08 -0.24 -0.04 1.21 0.98 3hphC1 ILE 74 HG23 -0.18 -0.03 -0.25 -0.04 0.93 0.43 3hphC1 ILE 74 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 3hphC1 ILE 75 H -0.12 0.87 0.30 -0.55 8.25 8.74 3hphC1 ILE 75 HA 0.04 0.25 1.07 -0.75 4.18 4.78 3hphC1 ILE 75 HB 0.01 -0.04 -0.10 -0.04 1.89 1.71 3hphC1 ILE 75 HG12 0.20 -0.01 -0.31 -0.04 1.49 1.34 3hphC1 ILE 75 HG13 0.08 -0.09 -0.54 -0.04 1.21 0.61 3hphC1 ILE 75 HG23 0.05 0.00 -0.37 -0.04 0.93 0.57 3hphC1 ILE 75 HD13 0.20 0.00 -0.24 -0.04 0.88 0.80 3hphC1 LEU 76 H 0.03 0.61 0.28 -0.55 8.37 8.74 3hphC1 LEU 76 HA -0.24 0.13 0.96 -0.75 4.35 4.44 3hphC1 LEU 76 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.54 3hphC1 LEU 76 HB3 0.06 -0.01 0.13 -0.04 1.64 1.78 3hphC1 LEU 76 HG -0.61 0.06 -0.33 -0.04 1.64 0.72 3hphC1 LEU 76 HD13 -0.94 0.01 -0.18 -0.04 0.93 -0.21 3hphC1 LEU 76 HD23 0.23 -0.00 -0.12 -0.04 0.89 0.96 3hphC1 VAL 77 H -0.20 0.70 0.29 -0.55 8.24 8.48 3hphC1 VAL 77 HA 0.09 0.18 0.86 -0.75 4.13 4.51 3hphC1 VAL 77 HB 0.21 0.06 0.06 -0.04 2.12 2.41 3hphC1 VAL 77 HG13 0.11 -0.02 -0.26 -0.04 0.97 0.77 3hphC1 VAL 77 HG23 0.10 -0.02 -0.33 -0.04 0.95 0.67 3hphC1 TRP 78 H 0.44 0.71 0.37 -0.55 7.97 8.95 3hphC1 TRP 78 HA 0.04 0.28 0.97 -0.75 4.62 5.15 3hphC1 TRP 78 HB2 0.36 -0.04 0.11 -0.04 3.23 3.61 3hphC1 TRP 78 HB3 0.27 0.01 0.01 -0.04 3.23 3.48 3hphC1 TRP 78 HD1 0.03 0.24 -0.09 -0.04 7.22 7.36 3hphC1 TRP 78 HE1 -0.01 -0.04 -0.20 -0.04 10.20 9.91 3hphC1 TRP 78 HE3 -1.18 0.04 -0.13 -0.04 7.59 6.28 3hphC1 TRP 78 HZ2 -0.29 -0.05 -0.29 -0.04 7.44 6.78 3hphC1 TRP 78 HZ3 -2.16 0.02 -0.17 -0.04 7.13 4.79 3hphC1 TRP 78 HH2 -0.76 0.00 -0.14 -0.04 7.19 6.25 3hphC1 VAL 79 H 0.28 0.46 0.26 -0.55 8.24 8.69 3hphC1 VAL 79 HA 0.07 0.33 0.79 -0.75 4.13 4.57 3hphC1 VAL 79 HB 0.02 0.01 -0.12 -0.04 2.12 2.00 3hphC1 VAL 79 HG13 -0.04 -0.04 -0.14 -0.04 0.97 0.72 3hphC1 VAL 79 HG23 -0.11 0.06 -0.34 -0.04 0.95 0.52 3hphC1 GLU 80 H -0.77 0.68 0.11 -0.55 8.60 8.08 3hphC1 GLU 80 HA -1.36 0.14 0.60 -0.75 4.29 2.92 3hphC1 GLU 80 HB2 -2.29 0.12 0.06 -0.04 2.09 -0.06 3hphC1 GLU 80 HB3 -0.69 -0.23 0.21 -0.04 1.99 1.24 3hphC1 GLU 80 HG2 -1.16 0.09 -0.02 -0.04 2.34 1.21 3hphC1 GLU 80 HG3 -0.27 0.12 0.04 -0.04 2.34 2.19 3hphC1 THR 81 H -0.28 0.79 0.42 -0.55 8.28 8.66 3hphC1 THR 81 HA -0.11 0.06 0.02 -0.75 4.39 3.61 3hphC1 THR 81 HB 0.02 0.01 0.21 -0.04 4.32 4.51 3hphC1 THR 81 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 3hphC1 ASN 82 H -0.14 -0.04 -0.44 -0.55 8.53 7.36 3hphC1 ASN 82 HA -0.00 0.25 0.89 -0.75 4.76 5.14 3hphC1 ASN 82 HB2 0.03 -0.03 -0.28 -0.04 2.88 2.56 3hphC1 ASN 82 HB3 0.01 -0.10 0.09 -0.04 2.79 2.75 3hphC1 ASN 82 HD21 0.06 0.04 -0.10 -0.04 7.03 6.98 3hphC1 ASN 82 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 3hphC1 SER 83 H -0.03 0.01 0.08 -0.55 8.46 7.97 3hphC1 SER 83 HA 0.01 0.16 0.62 -0.75 4.49 4.53 3hphC1 SER 83 HB2 0.05 0.15 0.20 -0.04 3.95 4.31 3hphC1 SER 83 HB3 0.11 0.01 -0.06 -0.04 3.93 3.96 3hphC1 GLY 84 H -0.13 0.25 -0.21 -0.55 8.43 7.79 3hphC1 GLY 84 HA2 -0.12 0.09 0.20 -0.51 4.01 3.67 3hphC1 GLY 84 HA3 -0.07 0.09 0.51 -0.51 4.01 4.04 3hphC1 LEU 85 H -0.19 -0.10 -0.21 -0.55 8.37 7.32 3hphC1 LEU 85 HA -0.09 0.09 0.39 -0.75 4.35 3.99 3hphC1 LEU 85 HB2 -0.21 -0.01 0.04 -0.04 1.64 1.42 3hphC1 LEU 85 HB3 -0.54 -0.09 0.01 -0.04 1.64 0.97 3hphC1 LEU 85 HG -0.12 0.13 -0.05 -0.04 1.64 1.55 3hphC1 LEU 85 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3hphC1 LEU 85 HD23 -0.55 0.00 -0.05 -0.04 0.89 0.25 3hphC1 ILE 86 H 0.00 0.18 0.21 -0.55 8.25 8.09 3hphC1 ILE 86 HA 0.12 0.26 1.07 -0.75 4.18 4.88 3hphC1 ILE 86 HB 0.07 -0.05 0.05 -0.04 1.89 1.92 3hphC1 ILE 86 HG12 0.02 0.00 -0.13 -0.04 1.49 1.33 3hphC1 ILE 86 HG13 -0.01 0.12 -0.17 -0.04 1.21 1.12 3hphC1 ILE 86 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 3hphC1 ILE 86 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3hphC1 TYR 87 H 0.41 0.71 0.31 -0.55 8.29 9.16 3hphC1 TYR 87 HA 0.19 0.12 0.69 -0.75 4.56 4.81 3hphC1 TYR 87 HB2 0.22 0.05 -0.11 -0.04 3.06 3.18 3hphC1 TYR 87 HB3 0.27 -0.05 0.04 -0.04 2.98 3.20 3hphC1 TYR 87 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.05 3hphC1 TYR 87 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 3hphC1 ALA 88 H -0.18 0.27 0.15 -0.55 8.40 8.08 3hphC1 ALA 88 HA 0.00 0.41 1.08 -0.75 4.34 5.08 3hphC1 ALA 88 HB3 0.02 -0.02 -0.15 -0.04 1.41 1.22 3hphC1 GLU 89 H -0.02 0.51 0.27 -0.55 8.60 8.82 3hphC1 GLU 89 HA -0.04 0.09 0.69 -0.75 4.29 4.28 3hphC1 GLU 89 HB2 -0.13 -0.01 -0.20 -0.04 2.09 1.71 3hphC1 GLU 89 HB3 0.04 -0.01 -0.06 -0.04 1.99 1.92 3hphC1 GLU 89 HG2 0.05 -0.00 0.02 -0.04 2.34 2.36 3hphC1 GLU 89 HG3 0.02 -0.06 0.16 -0.04 2.34 2.42 3hphC1 ARG 90 H 0.10 0.10 0.12 -0.55 8.46 8.23 3hphC1 ARG 90 HA 0.09 0.26 0.93 -0.75 4.34 4.86 3hphC1 ARG 90 HB2 0.26 -0.02 0.07 -0.04 1.90 2.18 3hphC1 ARG 90 HB3 0.18 -0.07 0.13 -0.04 1.80 1.99 3hphC1 ARG 90 HG2 0.05 -0.08 -0.17 -0.04 1.67 1.43 3hphC1 ARG 90 HG3 0.03 0.23 -0.05 -0.04 1.67 1.83 3hphC1 ARG 90 HD2 -0.09 0.05 0.05 -0.04 3.22 3.18 3hphC1 ARG 90 HD3 -0.19 -0.04 0.03 -0.04 3.22 2.98 3hphC1 VAL 91 H 0.04 0.66 0.34 -0.55 8.24 8.74 3hphC1 VAL 91 HA 0.07 0.12 0.74 -0.75 4.13 4.31 3hphC1 VAL 91 HB 0.11 -0.07 0.05 -0.04 2.12 2.17 3hphC1 VAL 91 HG13 0.13 0.02 -0.17 -0.04 0.97 0.91 3hphC1 VAL 91 HG23 0.16 -0.00 -0.16 -0.04 0.95 0.90 3hphC1 LYS 92 H 0.04 0.10 0.14 -0.55 8.42 8.14 3hphC1 LYS 92 HA 0.00 0.13 0.52 -0.75 4.32 4.21 3hphC1 LYS 92 HB2 0.02 -0.08 0.14 -0.04 1.87 1.91 3hphC1 LYS 92 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 3hphC1 LYS 92 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 3hphC1 LYS 92 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3hphC1 LYS 92 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 3hphC1 LYS 92 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3hphC1 LYS 92 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 3hphC1 LYS 92 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3hphC1 GLY 93 H 0.01 0.09 0.01 -0.55 8.43 7.99 3hphC1 GLY 93 HA2 -0.07 0.23 0.44 -0.51 4.01 4.11 3hphC1 GLY 93 HA3 -0.06 -0.02 0.34 -0.51 4.01 3.76 3hphC1 GLU 94 H -0.18 0.18 0.09 -0.55 8.60 8.14 3hphC1 GLU 94 HA -0.55 0.31 0.80 -0.75 4.29 4.09 3hphC1 GLU 94 HB2 -0.41 0.01 0.06 -0.04 2.09 1.72 3hphC1 GLU 94 HB3 -1.04 -0.03 0.14 -0.04 1.99 1.02 3hphC1 GLU 94 HG2 -1.17 0.06 -0.17 -0.04 2.34 1.01 3hphC1 GLU 94 HG3 -0.36 -0.02 -0.18 -0.04 2.34 1.74 3hphC1 THR 95 H -0.08 0.05 -0.21 -0.55 8.28 7.49 3hphC1 THR 95 HA -0.09 0.11 0.41 -0.75 4.39 4.07 3hphC1 THR 95 HB -0.01 0.01 0.07 -0.04 4.32 4.34 3hphC1 THR 95 HG23 -0.04 0.03 0.02 -0.04 1.22 1.20 3hphC1 GLY 96 H -0.02 0.19 0.15 -0.55 8.43 8.20 3hphC1 GLY 96 HA2 0.11 0.21 0.50 -0.51 4.01 4.33 3hphC1 GLY 96 HA3 0.06 0.09 0.34 -0.51 4.01 3.99 3hphC1 GLN 97 H 0.05 0.07 -0.21 -0.55 8.47 7.83 3hphC1 GLN 97 HA 0.06 0.12 0.29 -0.75 4.36 4.08 3hphC1 GLN 97 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 3hphC1 GLN 97 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 3hphC1 GLN 97 HG2 0.03 0.01 -0.18 -0.04 2.40 2.22 3hphC1 GLN 97 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 3hphC1 GLN 97 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 3hphC1 GLN 97 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3hphC1 GLU 98 H 0.09 0.12 -0.29 -0.55 8.60 7.97 3hphC1 GLU 98 HA 0.08 0.10 0.36 -0.75 4.29 4.08 3hphC1 GLU 98 HB2 0.06 -0.07 0.05 -0.04 2.09 2.08 3hphC1 GLU 98 HB3 0.12 0.13 -0.01 -0.04 1.99 2.20 3hphC1 GLU 98 HG2 0.11 0.05 0.01 -0.04 2.34 2.47 3hphC1 GLU 98 HG3 0.07 0.04 0.07 -0.04 2.34 2.47 3hphC1 PHE 99 H 0.27 0.35 -0.28 -0.55 8.34 8.13 3hphC1 PHE 99 HA 0.13 0.02 0.32 -0.75 4.62 4.34 3hphC1 PHE 99 HB2 0.10 -0.03 -0.05 -0.04 3.15 3.13 3hphC1 PHE 99 HB3 0.07 0.17 0.12 -0.04 3.06 3.38 3hphC1 PHE 99 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 3hphC1 PHE 99 HE2 -0.18 0.03 -0.14 -0.04 7.38 7.05 3hphC1 PHE 99 HZ -0.20 0.03 -0.16 -0.04 7.32 6.95 3hphC1 ARG 100 H 0.14 0.48 -0.20 -0.55 8.46 8.33 3hphC1 ARG 100 HA -0.11 0.07 0.37 -0.75 4.34 3.92 3hphC1 ARG 100 HB2 0.05 0.05 0.09 -0.04 1.90 2.05 3hphC1 ARG 100 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 3hphC1 ARG 100 HG2 0.13 0.03 -0.04 -0.04 1.67 1.75 3hphC1 ARG 100 HG3 0.20 0.13 -0.01 -0.04 1.67 1.95 3hphC1 ARG 100 HD2 0.05 0.08 -0.18 -0.04 3.22 3.14 3hphC1 ARG 100 HD3 0.12 -0.12 -0.44 -0.04 3.22 2.74 3hphC1 VAL 101 H 0.04 0.34 -0.19 -0.55 8.24 7.88 3hphC1 VAL 101 HA 0.01 0.04 0.43 -0.75 4.13 3.87 3hphC1 VAL 101 HB 0.05 0.08 0.15 -0.04 2.12 2.36 3hphC1 VAL 101 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.91 3hphC1 VAL 101 HG23 0.03 0.06 0.07 -0.04 0.95 1.07 3hphC1 GLN 102 H 0.07 0.59 -0.09 -0.55 8.47 8.50 3hphC1 GLN 102 HA 0.14 -0.02 0.35 -0.75 4.36 4.07 3hphC1 GLN 102 HB2 0.13 0.15 0.12 -0.04 2.15 2.51 3hphC1 GLN 102 HB3 0.39 -0.04 -0.05 -0.04 2.02 2.28 3hphC1 GLN 102 HG2 0.16 0.20 0.02 -0.04 2.40 2.73 3hphC1 GLN 102 HG3 0.22 -0.07 -0.06 -0.04 2.39 2.44 3hphC1 GLN 102 HE21 0.09 0.02 -0.02 -0.04 6.97 7.02 3hphC1 GLN 102 HE22 0.10 -0.04 -0.00 -0.04 7.69 7.71 3hphC1 THR 103 H -0.10 0.49 -0.41 -0.55 8.28 7.71 3hphC1 THR 103 HA 0.11 -0.04 0.22 -0.75 4.39 3.93 3hphC1 THR 103 HB -0.06 0.21 0.16 -0.04 4.32 4.59 3hphC1 THR 103 HG23 0.25 -0.01 -0.17 -0.04 1.22 1.25 3hphC1 MET 104 H 0.02 0.51 -0.10 -0.55 8.47 8.35 3hphC1 MET 104 HA 0.02 0.04 0.40 -0.75 4.52 4.22 3hphC1 MET 104 HB2 0.01 0.15 0.21 -0.04 2.15 2.47 3hphC1 MET 104 HB3 -0.01 -0.04 -0.00 -0.04 2.03 1.94 3hphC1 MET 104 HG2 -0.01 0.18 0.07 -0.04 2.63 2.84 3hphC1 MET 104 HG3 -0.02 -0.07 0.01 -0.04 2.56 2.44 3hphC1 MET 104 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.03 3hphC1 LYS 105 H 0.03 0.50 -0.08 -0.55 8.42 8.31 3hphC1 LYS 105 HA -0.06 -0.00 0.44 -0.75 4.32 3.94 3hphC1 LYS 105 HB2 0.09 0.16 0.12 -0.04 1.87 2.20 3hphC1 LYS 105 HB3 0.04 -0.05 0.00 -0.04 1.79 1.74 3hphC1 LYS 105 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3hphC1 LYS 105 HG3 0.04 0.10 -0.00 -0.04 1.46 1.55 3hphC1 LYS 105 HD2 0.09 -0.04 -0.06 -0.04 1.69 1.64 3hphC1 LYS 105 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.71 3hphC1 LYS 105 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3hphC1 LYS 105 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3hphC1 TRP 106 H 0.03 0.52 -0.22 -0.55 7.97 7.75 3hphC1 TRP 106 HA -0.64 -0.03 0.26 -0.75 4.62 3.46 3hphC1 TRP 106 HB2 -1.31 -0.06 -0.03 -0.04 3.23 1.78 3hphC1 TRP 106 HB3 -0.95 0.08 0.11 -0.04 3.23 2.43 3hphC1 TRP 106 HD1 -1.29 -0.03 -0.10 -0.04 7.22 5.76 3hphC1 TRP 106 HE1 -2.66 -0.06 -0.15 -0.04 10.20 7.28 3hphC1 TRP 106 HE3 -0.37 0.15 0.02 -0.04 7.59 7.35 3hphC1 TRP 106 HZ2 -0.45 -0.04 -0.12 -0.04 7.44 6.79 3hphC1 TRP 106 HZ3 0.06 0.01 -0.15 -0.04 7.13 7.02 3hphC1 TRP 106 HH2 0.05 0.00 -0.25 -0.04 7.19 6.95 3hphC1 TYR 107 H -0.01 0.88 0.05 -0.55 8.29 8.66 3hphC1 TYR 107 HA -1.00 -0.03 0.41 -0.75 4.56 3.18 3hphC1 TYR 107 HB2 -0.19 -0.01 0.07 -0.04 3.06 2.90 3hphC1 TYR 107 HB3 -0.17 0.06 0.11 -0.04 2.98 2.94 3hphC1 TYR 107 HD2 -0.21 -0.04 -0.22 -0.04 7.15 6.64 3hphC1 TYR 107 HE2 -0.10 0.04 -0.08 -0.04 6.85 6.68 3hphC1 ALA 108 H -0.12 0.60 -0.20 -0.55 8.40 8.13 3hphC1 ALA 108 HA -0.06 -0.01 0.30 -0.75 4.34 3.81 3hphC1 ALA 108 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.35 3hphC1 MET 109 H -0.54 0.42 -0.23 -0.55 8.47 7.57 3hphC1 MET 109 HA -0.52 -0.01 0.37 -0.75 4.52 3.60 3hphC1 MET 109 HB2 -1.47 0.14 0.14 -0.04 2.15 0.92 3hphC1 MET 109 HB3 -2.04 -0.09 -0.06 -0.04 2.03 -0.20 3hphC1 MET 109 HG2 -0.57 0.15 0.06 -0.04 2.63 2.23 3hphC1 MET 109 HG3 -0.93 -0.09 -0.01 -0.04 2.56 1.49 3hphC1 MET 109 HE3 -0.22 -0.02 -0.10 -0.04 2.10 1.72 3hphC1 PHE 110 H -0.75 0.42 -0.03 -0.55 8.34 7.43 3hphC1 PHE 110 HA -0.07 0.19 0.81 -0.75 4.62 4.79 3hphC1 PHE 110 HB2 -1.06 0.04 -0.06 -0.04 3.15 2.04 3hphC1 PHE 110 HB3 0.06 -0.10 0.01 -0.04 3.06 2.98 3hphC1 PHE 110 HD2 -0.84 0.07 -0.07 -0.04 7.28 6.40 3hphC1 PHE 110 HE2 -0.64 -0.04 -0.08 -0.04 7.38 6.59 3hphC1 PHE 110 HZ -0.33 -0.02 -0.06 -0.04 7.32 6.87 3hphC1 ALA 111 H -0.62 0.48 0.01 -0.55 8.40 7.73 3hphC1 ALA 111 HA -0.99 0.07 0.37 -0.75 4.34 3.04 3hphC1 ALA 111 HB3 -0.20 0.00 0.04 -0.04 1.41 1.21 3hphC1 PRO 112 HA 0.08 -0.00 0.37 -0.51 4.44 4.38 3hphC1 PRO 112 HB2 -0.04 0.02 -0.12 -0.04 2.28 2.10 3hphC1 PRO 112 HB3 -0.86 -0.07 -0.03 -0.04 2.02 1.02 3hphC1 PRO 112 HG2 -0.75 0.07 -0.13 -0.04 2.03 1.18 3hphC1 PRO 112 HG3 -3.35 -0.04 -0.13 -0.04 2.03 -1.54 3hphC1 PRO 112 HD2 -1.64 0.12 0.15 -0.04 3.68 2.28 3hphC1 PRO 112 HD3 -1.36 0.03 -0.10 -0.04 3.65 2.19 3hphC1 LYS 113 H 0.24 0.43 0.38 -0.55 8.42 8.91 3hphC1 LYS 113 HA 0.12 0.28 0.96 -0.75 4.32 4.92 3hphC1 LYS 113 HB2 0.15 0.00 0.12 -0.04 1.87 2.10 3hphC1 LYS 113 HB3 0.12 -0.06 0.04 -0.04 1.79 1.84 3hphC1 LYS 113 HG2 0.06 0.08 0.05 -0.04 1.46 1.60 3hphC1 LYS 113 HG3 0.05 0.08 -0.16 -0.04 1.46 1.38 3hphC1 LYS 113 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 3hphC1 LYS 113 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 3hphC1 LYS 113 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 3hphC1 LYS 113 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 3hphC1 SER 114 H 0.37 0.44 0.42 -0.55 8.46 9.13 3hphC1 SER 114 HA 0.31 0.16 0.96 -0.75 4.49 5.17 3hphC1 SER 114 HB2 0.36 0.08 0.13 -0.04 3.95 4.48 3hphC1 SER 114 HB3 0.23 0.03 -0.08 -0.04 3.93 4.07 3hphC1 LEU 115 H 0.33 0.79 0.42 -0.55 8.37 9.37 3hphC1 LEU 115 HA 0.16 0.20 1.01 -0.75 4.35 4.97 3hphC1 LEU 115 HB2 0.26 -0.00 -0.26 -0.04 1.64 1.59 3hphC1 LEU 115 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 3hphC1 LEU 115 HG -0.32 0.01 -0.33 -0.04 1.64 0.96 3hphC1 LEU 115 HD13 -0.12 0.01 -0.24 -0.04 0.93 0.54 3hphC1 LEU 115 HD23 -0.56 -0.01 -0.20 -0.04 0.89 0.08 3hphC1 GLN 116 H -0.06 0.54 0.38 -0.55 8.47 8.79 3hphC1 GLN 116 HA 0.17 0.37 1.07 -0.75 4.36 5.21 3hphC1 GLN 116 HB2 0.24 0.01 0.05 -0.04 2.15 2.41 3hphC1 GLN 116 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 3hphC1 GLN 116 HG2 0.01 -0.13 -0.18 -0.04 2.40 2.05 3hphC1 GLN 116 HG3 0.03 0.09 -0.12 -0.04 2.39 2.35 3hphC1 GLN 116 HE21 0.06 0.05 -0.03 -0.04 6.97 7.01 3hphC1 GLN 116 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 3hphC1 SER 117 H 0.02 0.74 0.45 -0.55 8.46 9.11 3hphC1 SER 117 HA -0.27 0.09 0.90 -0.75 4.49 4.46 3hphC1 SER 117 HB2 -1.29 -0.04 0.17 -0.04 3.95 2.75 3hphC1 SER 117 HB3 -0.54 -0.05 -0.20 -0.04 3.93 3.10 3hphC1 ASP 118 H -0.14 0.11 0.23 -0.55 8.40 8.05 3hphC1 ASP 118 HA 0.00 0.14 0.73 -0.75 4.63 4.75 3hphC1 ASP 118 HB2 0.05 0.03 0.21 -0.04 2.71 2.95 3hphC1 ASP 118 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 3hphC1 ASN 119 H 0.05 0.22 0.15 -0.55 8.53 8.41 3hphC1 ASN 119 HA 0.08 0.28 0.77 -0.75 4.76 5.14 3hphC1 ASN 119 HB2 0.03 0.02 0.12 -0.04 2.88 3.01 3hphC1 ASN 119 HB3 0.02 -0.02 0.01 -0.04 2.79 2.77 3hphC1 ASN 119 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 3hphC1 ASN 119 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 3hphC1 GLY 120 H 0.24 0.08 -0.45 -0.55 8.43 7.75 3hphC1 GLY 120 HA2 -0.00 0.15 0.46 -0.51 4.01 4.11 3hphC1 GLY 120 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.78 3hphC1 PRO 121 HA -0.04 0.12 0.37 -0.51 4.44 4.37 3hphC1 PRO 121 HB2 -0.10 -0.03 0.03 -0.04 2.28 2.14 3hphC1 PRO 121 HB3 -0.05 0.08 0.13 -0.04 2.02 2.13 3hphC1 PRO 121 HG2 -0.13 0.02 0.11 -0.04 2.03 1.98 3hphC1 PRO 121 HG3 -0.07 0.10 0.11 -0.04 2.03 2.13 3hphC1 PRO 121 HD2 -0.09 0.08 0.26 -0.04 3.68 3.89 3hphC1 PRO 121 HD3 -0.04 0.24 0.22 -0.04 3.65 4.03 3hphC1 ALA 122 H -0.33 0.19 -0.19 -0.55 8.40 7.52 3hphC1 ALA 122 HA -0.10 -0.11 0.35 -0.75 4.34 3.73 3hphC1 ALA 122 HB3 -0.40 0.07 -0.07 -0.04 1.41 0.98 3hphC1 PHE 123 H -0.24 0.39 -0.47 -0.55 8.34 7.47 3hphC1 PHE 123 HA -0.09 0.12 0.50 -0.75 4.62 4.40 3hphC1 PHE 123 HB2 -0.07 0.14 -0.01 -0.04 3.15 3.18 3hphC1 PHE 123 HB3 0.04 0.06 -0.08 -0.04 3.06 3.04 3hphC1 PHE 123 HD2 -0.60 0.00 -0.14 -0.04 7.28 6.51 3hphC1 PHE 123 HE2 -0.72 -0.03 -0.09 -0.04 7.38 6.50 3hphC1 PHE 123 HZ -0.57 -0.09 -0.20 -0.04 7.32 6.42 3hphC1 VAL 124 H 0.06 0.24 -0.09 -0.55 8.24 7.90 3hphC1 VAL 124 HA 0.04 0.18 0.51 -0.75 4.13 4.12 3hphC1 VAL 124 HB 0.03 -0.02 -0.07 -0.04 2.12 2.01 3hphC1 VAL 124 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 3hphC1 VAL 124 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 3hphC1 ALA 125 H 0.05 0.30 -0.17 -0.55 8.40 8.02 3hphC1 ALA 125 HA 0.03 0.02 0.36 -0.75 4.34 3.99 3hphC1 ALA 125 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 3hphC1 GLU 126 H 0.03 0.14 0.20 -0.55 8.60 8.42 3hphC1 GLU 126 HA 0.05 0.16 0.49 -0.75 4.29 4.24 3hphC1 GLU 126 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 3hphC1 GLU 126 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 3hphC1 GLU 126 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 3hphC1 GLU 126 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 3hphC1 SER 127 H 0.05 0.06 -0.15 -0.55 8.46 7.87 3hphC1 SER 127 HA 0.04 0.10 0.37 -0.75 4.49 4.25 3hphC1 SER 127 HB2 0.06 -0.08 -0.01 -0.04 3.95 3.88 3hphC1 SER 127 HB3 0.05 0.06 -0.09 -0.04 3.93 3.91 3hphC1 THR 128 H 0.11 0.13 -0.49 -0.55 8.28 7.49 3hphC1 THR 128 HA 0.18 0.02 0.40 -0.75 4.39 4.23 3hphC1 THR 128 HB 0.23 0.23 -0.09 -0.04 4.32 4.65 3hphC1 THR 128 HG23 0.52 0.01 -0.03 -0.04 1.22 1.67 3hphC1 GLN 129 H 0.12 0.50 -0.07 -0.55 8.47 8.47 3hphC1 GLN 129 HA 0.16 0.07 0.40 -0.75 4.36 4.23 3hphC1 GLN 129 HB2 0.07 0.03 0.16 -0.04 2.15 2.37 3hphC1 GLN 129 HB3 0.07 -0.02 0.00 -0.04 2.02 2.03 3hphC1 GLN 129 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 3hphC1 GLN 129 HG3 0.06 0.13 -0.06 -0.04 2.39 2.49 3hphC1 GLN 129 HE21 0.02 -0.11 0.02 -0.04 6.97 6.86 3hphC1 GLN 129 HE22 0.02 0.13 0.03 -0.04 7.69 7.82 3hphC1 LEU 130 H 0.09 0.55 -0.22 -0.55 8.37 8.24 3hphC1 LEU 130 HA 0.09 0.05 0.45 -0.75 4.35 4.19 3hphC1 LEU 130 HB2 0.05 0.09 0.08 -0.04 1.64 1.82 3hphC1 LEU 130 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 3hphC1 LEU 130 HG 0.05 0.15 0.03 -0.04 1.64 1.82 3hphC1 LEU 130 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 3hphC1 LEU 130 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 3hphC1 LEU 131 H 0.10 0.40 -0.21 -0.55 8.37 8.10 3hphC1 LEU 131 HA 0.04 0.02 0.51 -0.75 4.35 4.17 3hphC1 LEU 131 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 3hphC1 LEU 131 HB3 0.11 0.12 0.16 -0.04 1.64 1.99 3hphC1 LEU 131 HG 0.08 0.03 -0.23 -0.04 1.64 1.48 3hphC1 LEU 131 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 3hphC1 LEU 131 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3hphC1 MET 132 H 0.18 0.55 -0.15 -0.55 8.47 8.51 3hphC1 MET 132 HA 0.21 -0.02 0.39 -0.75 4.52 4.34 3hphC1 MET 132 HB2 0.25 0.12 0.18 -0.04 2.15 2.65 3hphC1 MET 132 HB3 0.28 0.05 -0.04 -0.04 2.03 2.28 3hphC1 MET 132 HG2 0.33 0.13 -0.04 -0.04 2.63 3.00 3hphC1 MET 132 HG3 0.64 -0.03 -0.11 -0.04 2.56 3.02 3hphC1 MET 132 HE3 0.20 -0.02 -0.13 -0.04 2.10 2.11 3hphC1 LYS 133 H 0.14 0.63 -0.01 -0.55 8.42 8.62 3hphC1 LYS 133 HA 0.10 0.06 0.37 -0.75 4.32 4.11 3hphC1 LYS 133 HB2 0.11 0.13 0.22 -0.04 1.87 2.28 3hphC1 LYS 133 HB3 0.10 0.02 0.07 -0.04 1.79 1.95 3hphC1 LYS 133 HG2 0.07 -0.06 0.01 -0.04 1.46 1.44 3hphC1 LYS 133 HG3 0.07 0.01 0.06 -0.04 1.46 1.55 3hphC1 LYS 133 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 3hphC1 LYS 133 HD3 0.10 0.05 0.05 -0.04 1.68 1.84 3hphC1 LYS 133 HE2 0.07 0.01 -0.07 -0.04 2.99 2.96 3hphC1 LYS 133 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.95 3hphC1 TYR 134 H 0.21 0.59 -0.18 -0.55 8.29 8.35 3hphC1 TYR 134 HA -0.00 -0.04 0.35 -0.75 4.56 4.12 3hphC1 TYR 134 HB2 0.01 0.03 0.15 -0.04 3.06 3.21 3hphC1 TYR 134 HB3 -0.01 0.10 0.16 -0.04 2.98 3.19 3hphC1 TYR 134 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.96 3hphC1 TYR 134 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 3hphC1 LEU 135 H 0.13 0.47 -0.30 -0.55 8.37 8.12 3hphC1 LEU 135 HA -0.18 0.04 0.55 -0.75 4.35 4.01 3hphC1 LEU 135 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3hphC1 LEU 135 HB3 -0.43 -0.04 0.04 -0.04 1.64 1.17 3hphC1 LEU 135 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 3hphC1 LEU 135 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 3hphC1 LEU 135 HD23 -0.37 -0.01 -0.03 -0.04 0.89 0.45 3hphC1 GLY 136 H 0.05 0.43 -0.30 -0.55 8.43 8.07 3hphC1 GLY 136 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 3hphC1 GLY 136 HA3 0.05 0.05 0.57 -0.51 4.01 4.16 3hphC1 ILE 137 H 0.17 0.12 -0.26 -0.55 8.25 7.73 3hphC1 ILE 137 HA 0.23 0.27 0.53 -0.75 4.18 4.45 3hphC1 ILE 137 HB 0.28 -0.09 -0.05 -0.04 1.89 2.00 3hphC1 ILE 137 HG12 0.31 -0.00 -0.12 -0.04 1.49 1.64 3hphC1 ILE 137 HG13 0.59 -0.10 -0.19 -0.04 1.21 1.47 3hphC1 ILE 137 HG23 0.38 -0.05 -0.45 -0.04 0.93 0.77 3hphC1 ILE 137 HD13 0.34 -0.01 -0.37 -0.04 0.88 0.80 3hphC1 GLU 138 H 0.21 0.57 0.32 -0.55 8.60 9.15 3hphC1 GLU 138 HA 0.17 0.09 0.74 -0.75 4.29 4.53 3hphC1 GLU 138 HB2 0.12 0.08 0.08 -0.04 2.09 2.33 3hphC1 GLU 138 HB3 0.17 -0.03 0.25 -0.04 1.99 2.34 3hphC1 GLU 138 HG2 0.13 -0.02 -0.21 -0.04 2.34 2.20 3hphC1 GLU 138 HG3 0.10 0.01 -0.01 -0.04 2.34 2.39 3hphC1 HIS 139 H 0.22 0.21 0.06 -0.55 8.41 8.36 3hphC1 HIS 139 HA 0.16 0.34 1.06 -0.75 4.63 5.44 3hphC1 HIS 139 HB2 0.20 -0.03 -0.28 -0.04 3.26 3.12 3hphC1 HIS 139 HB3 0.15 -0.00 0.03 -0.04 3.20 3.33 3hphC1 HIS 139 HD2 0.04 0.23 -0.29 -0.04 6.97 6.90 3hphC1 HIS 139 HE1 0.19 -0.01 -0.10 -0.04 7.75 7.79 3hphC1 THR 140 H 0.30 0.69 0.43 -0.55 8.28 9.16 3hphC1 THR 140 HA 0.02 0.12 0.90 -0.75 4.39 4.67 3hphC1 THR 140 HB 0.14 -0.03 0.18 -0.04 4.32 4.57 3hphC1 THR 140 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.15 3hphC1 THR 141 H -0.05 0.26 0.24 -0.55 8.28 8.19 3hphC1 THR 141 HA -0.01 0.51 0.79 -0.75 4.39 4.92 3hphC1 THR 141 HB -0.01 -0.01 -0.18 -0.04 4.32 4.08 3hphC1 THR 141 HG23 -0.22 -0.00 -0.30 -0.04 1.22 0.66 3hphC1 GLY 142 H 0.01 0.14 0.03 -0.55 8.43 8.06 3hphC1 GLY 142 HA2 0.01 0.03 0.05 -0.51 4.01 3.59 3hphC1 GLY 142 HA3 0.00 0.32 0.47 -0.51 4.01 4.29 3hphC1 ILE 143 H 0.02 0.16 0.01 -0.55 8.25 7.89 3hphC1 ILE 143 HA 0.01 0.11 0.26 -0.75 4.18 3.81 3hphC1 GLN 148 HA 0.01 -0.06 0.19 -0.75 4.36 3.75 3hphC1 SER 149 H 0.01 0.33 0.08 -0.55 8.46 8.33 3hphC1 SER 149 HA 0.01 0.08 0.61 -0.75 4.49 4.43 3hphC1 SER 149 HB2 0.01 -0.00 0.01 -0.04 3.95 3.92 3hphC1 SER 149 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 3hphC1 GLN 150 H 0.01 0.11 0.06 -0.55 8.47 8.11 3hphC1 GLN 150 HA 0.00 -0.05 0.14 -0.75 4.36 3.70 3hphC1 GLN 150 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 3hphC1 GLN 150 HB3 -0.01 0.03 -0.08 -0.04 2.02 1.92 3hphC1 GLN 150 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3hphC1 GLN 150 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 3hphC1 GLN 150 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3hphC1 GLN 150 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 3hphC1 ALA 151 H -0.01 0.06 0.14 -0.55 8.40 8.05 3hphC1 ALA 151 HA -0.01 0.23 0.65 -0.75 4.34 4.45 3hphC1 ALA 151 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 3hphC1 LEU 152 H -0.02 0.26 0.18 -0.55 8.37 8.25 3hphC1 LEU 152 HA -0.04 0.11 0.43 -0.75 4.35 4.10 3hphC1 LEU 152 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 3hphC1 LEU 152 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 3hphC1 LEU 152 HG -0.06 -0.04 -0.27 -0.04 1.64 1.22 3hphC1 LEU 152 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 3hphC1 LEU 152 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 3hphC1 VAL 153 H -0.09 0.13 -0.22 -0.55 8.24 7.51 3hphC1 VAL 153 HA -0.17 0.10 0.31 -0.75 4.13 3.61 3hphC1 VAL 153 HB -0.11 0.01 -0.07 -0.04 2.12 1.91 3hphC1 VAL 153 HG13 -0.13 0.02 -0.17 -0.04 0.97 0.64 3hphC1 VAL 153 HG23 -0.21 -0.00 -0.18 -0.04 0.95 0.52 3hphC1 GLU 154 H -0.13 0.15 -0.31 -0.55 8.60 7.76 3hphC1 GLU 154 HA -0.25 0.06 0.53 -0.75 4.29 3.88 3hphC1 GLU 154 HB2 -0.03 0.07 0.05 -0.04 2.09 2.14 3hphC1 GLU 154 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 3hphC1 GLU 154 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 3hphC1 GLU 154 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 3hphC1 ARG 155 H -0.07 0.49 -0.16 -0.55 8.46 8.17 3hphC1 ARG 155 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 3hphC1 ARG 155 HB2 -0.04 0.19 0.12 -0.04 1.90 2.13 3hphC1 ARG 155 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 3hphC1 ARG 155 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.53 3hphC1 ARG 155 HG3 -0.02 0.14 -0.11 -0.04 1.67 1.64 3hphC1 ARG 155 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hphC1 ARG 155 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3hphC1 THR 156 H -0.11 0.47 -0.30 -0.55 8.28 7.79 3hphC1 THR 156 HA -0.01 0.02 0.33 -0.75 4.39 3.98 3hphC1 THR 156 HB -0.14 0.09 0.04 -0.04 4.32 4.27 3hphC1 THR 156 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.01 3hphC1 HIS 157 H -0.25 0.51 -0.15 -0.55 8.41 7.98 3hphC1 HIS 157 HA 0.04 -0.03 0.37 -0.75 4.63 4.26 3hphC1 HIS 157 HB2 0.04 0.19 0.13 -0.04 3.26 3.58 3hphC1 HIS 157 HB3 0.06 -0.08 0.01 -0.04 3.20 3.15 3hphC1 HIS 157 HD2 0.04 -0.05 0.04 -0.04 6.97 6.95 3hphC1 HIS 157 HE1 -0.04 0.04 -0.22 -0.04 7.75 7.49 3hphC1 GLN 158 H 0.09 0.40 -0.30 -0.55 8.47 8.13 3hphC1 GLN 158 HA 0.10 -0.01 0.32 -0.75 4.36 4.02 3hphC1 GLN 158 HB2 0.04 0.15 0.12 -0.04 2.15 2.42 3hphC1 GLN 158 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 3hphC1 GLN 158 HG2 0.07 0.21 0.07 -0.04 2.40 2.71 3hphC1 GLN 158 HG3 0.05 -0.02 0.00 -0.04 2.39 2.38 3hphC1 GLN 158 HE21 0.11 -0.01 -0.05 -0.04 6.97 6.98 3hphC1 GLN 158 HE22 0.17 0.09 -0.02 -0.04 7.69 7.89 3hphC1 THR 159 H 0.04 0.53 -0.02 -0.55 8.28 8.28 3hphC1 THR 159 HA 0.03 0.02 0.38 -0.75 4.39 4.07 3hphC1 THR 159 HB 0.02 0.09 0.10 -0.04 4.32 4.48 3hphC1 THR 159 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3hphC1 LEU 160 H 0.06 0.50 -0.43 -0.55 8.37 7.95 3hphC1 LEU 160 HA 0.02 0.01 0.23 -0.75 4.35 3.86 3hphC1 LEU 160 HB2 0.06 0.19 0.02 -0.04 1.64 1.86 3hphC1 LEU 160 HB3 0.09 0.06 0.09 -0.04 1.64 1.83 3hphC1 LEU 160 HG -0.01 -0.07 -0.08 -0.04 1.64 1.44 3hphC1 LEU 160 HD13 0.04 -0.00 -0.16 -0.04 0.93 0.77 3hphC1 LEU 160 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 3hphC1 LYS 161 H 0.10 0.78 0.10 -0.55 8.42 8.84 3hphC1 LYS 161 HA 0.03 -0.05 0.42 -0.75 4.32 3.96 3hphC1 LYS 161 HB2 0.15 0.06 0.13 -0.04 1.87 2.18 3hphC1 LYS 161 HB3 0.32 -0.05 0.03 -0.04 1.79 2.04 3hphC1 LYS 161 HG2 0.38 -0.08 0.01 -0.04 1.46 1.73 3hphC1 LYS 161 HG3 0.16 0.07 0.06 -0.04 1.46 1.71 3hphC1 LYS 161 HD2 0.14 0.01 -0.11 -0.04 1.69 1.69 3hphC1 LYS 161 HD3 0.16 -0.04 0.02 -0.04 1.68 1.78 3hphC1 LYS 161 HE2 0.13 0.31 0.04 -0.04 2.99 3.43 3hphC1 LYS 161 HE3 0.07 -0.09 -0.05 -0.04 2.99 2.88 3hphC1 ASN 162 H 0.08 0.64 -0.13 -0.55 8.53 8.56 3hphC1 ASN 162 HA 0.07 -0.04 0.47 -0.75 4.76 4.51 3hphC1 ASN 162 HB2 0.05 0.50 0.25 -0.04 2.88 3.64 3hphC1 ASN 162 HB3 0.03 0.12 0.08 -0.04 2.79 2.99 3hphC1 ASN 162 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.96 3hphC1 ASN 162 HD22 0.04 0.07 -0.04 -0.04 7.74 7.77 3hphC1 THR 163 H 0.02 0.58 -0.09 -0.55 8.28 8.24 3hphC1 THR 163 HA 0.01 0.06 0.56 -0.75 4.39 4.27 3hphC1 THR 163 HB -0.01 0.07 0.16 -0.04 4.32 4.50 3hphC1 THR 163 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 3hphC1 LEU 164 H -0.05 0.67 -0.03 -0.55 8.37 8.41 3hphC1 LEU 164 HA -0.13 -0.04 0.39 -0.75 4.35 3.82 3hphC1 LEU 164 HB2 -0.21 0.18 0.21 -0.04 1.64 1.79 3hphC1 LEU 164 HB3 -0.51 -0.03 -0.12 -0.04 1.64 0.93 3hphC1 LEU 164 HG -0.21 0.04 -0.07 -0.04 1.64 1.35 3hphC1 LEU 164 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.40 3hphC1 LEU 164 HD23 -0.43 -0.02 -0.15 -0.04 0.89 0.25 3hphC1 GLU 165 H 0.01 0.72 -0.17 -0.55 8.60 8.62 3hphC1 GLU 165 HA 0.14 -0.05 0.42 -0.75 4.29 4.05 3hphC1 GLU 165 HB2 0.15 0.15 0.14 -0.04 2.09 2.48 3hphC1 GLU 165 HB3 0.08 0.09 0.01 -0.04 1.99 2.14 3hphC1 GLU 165 HG2 0.10 -0.01 0.02 -0.04 2.34 2.42 3hphC1 GLU 165 HG3 0.21 -0.07 0.09 -0.04 2.34 2.53 3hphC1 LYS 166 H 0.02 0.32 -0.59 -0.55 8.42 7.62 3hphC1 LYS 166 HA 0.04 0.09 0.60 -0.75 4.32 4.30 3hphC1 LYS 166 HB2 0.03 0.19 0.16 -0.04 1.87 2.20 3hphC1 LYS 166 HB3 0.03 -0.07 0.02 -0.04 1.79 1.74 3hphC1 LYS 166 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 3hphC1 LYS 166 HG3 0.04 0.09 0.02 -0.04 1.46 1.57 3hphC1 LYS 166 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 3hphC1 LYS 166 HD3 0.02 -0.05 0.00 -0.04 1.68 1.62 3hphC1 LYS 166 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 3hphC1 LYS 166 HE3 0.03 0.12 -0.02 -0.04 2.99 3.07 3hphC1 LEU 167 H 0.02 0.30 0.04 -0.55 8.37 8.19 3hphC1 LEU 167 HA 0.12 0.14 0.70 -0.75 4.35 4.55 3hphC1 LEU 167 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 3hphC1 LEU 167 HB3 0.26 -0.07 0.06 -0.04 1.64 1.86 3hphC1 LEU 167 HG 0.03 0.19 -0.03 -0.04 1.64 1.78 3hphC1 LEU 167 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 3hphC1 LEU 167 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 3hphC1 ILE 168 H 0.04 0.51 -0.12 -0.55 8.25 8.13 3hphC1 ILE 168 HA 0.09 -0.06 0.34 -0.75 4.18 3.79 3hphC1 ILE 168 HB 0.08 0.16 0.12 -0.04 1.89 2.21 3hphC1 ILE 168 HG12 0.08 -0.10 0.01 -0.04 1.49 1.44 3hphC1 ILE 168 HG13 -0.10 -0.05 0.02 -0.04 1.21 1.04 3hphC1 ILE 168 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.90 3hphC1 ILE 168 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 3hphC1 PRO 169 HA 0.05 0.03 0.29 -0.51 4.44 4.30 3hphC1 PRO 169 HB2 0.01 0.04 -0.07 -0.04 2.28 2.22 3hphC1 PRO 169 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 3hphC1 PRO 169 HG2 0.04 0.20 -0.02 -0.04 2.03 2.20 3hphC1 PRO 169 HG3 0.05 0.01 0.06 -0.04 2.03 2.11 3hphC1 PRO 169 HD2 0.06 0.04 -0.26 -0.04 3.68 3.49 3hphC1 PRO 169 HD3 0.08 0.06 0.07 -0.04 3.65 3.82 3hphC1 MET 170 H 0.03 0.27 -0.77 -0.55 8.47 7.45 3hphC1 MET 170 HA -0.15 0.08 0.52 -0.75 4.52 4.21 3hphC1 MET 170 HB2 -0.25 0.10 0.05 -0.04 2.15 2.00 3hphC1 MET 170 HB3 -0.44 -0.09 0.12 -0.04 2.03 1.58 3hphC1 MET 170 HG2 -0.09 -0.04 -0.03 -0.04 2.63 2.42 3hphC1 MET 170 HG3 -0.03 0.05 -0.03 -0.04 2.56 2.50 3hphC1 MET 170 HE3 -0.10 -0.02 0.01 -0.04 2.10 1.94 3hphC1 PHE 171 H 0.11 0.79 -0.11 -0.55 8.34 8.57 3hphC1 PHE 171 HA -0.00 0.12 0.99 -0.75 4.62 4.97 3hphC1 PHE 171 HB2 -0.03 0.03 -0.05 -0.04 3.15 3.06 3hphC1 PHE 171 HB3 -0.02 -0.19 -0.05 -0.04 3.06 2.76 3hphC1 PHE 171 HD2 -0.03 0.15 -0.04 -0.04 7.28 7.32 3hphC1 PHE 171 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.26 3hphC1 PHE 171 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 3hphC1 ASN 172 H 0.15 0.10 0.14 -0.55 8.53 8.37 3hphC1 ASN 172 HA 0.08 0.18 0.55 -0.75 4.76 4.82 3hphC1 ASN 172 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 3hphC1 ASN 172 HB3 0.08 -0.10 0.17 -0.04 2.79 2.90 3hphC1 ASN 172 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 3hphC1 ASN 172 HD22 0.06 -0.06 -0.06 -0.04 7.74 7.64 3hphC1 ALA 173 H 0.12 0.06 0.05 -0.55 8.40 8.09 3hphC1 ALA 173 HA 0.10 0.21 0.76 -0.75 4.34 4.66 3hphC1 ALA 173 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 3hphC1 PHE 174 H 0.21 0.25 0.19 -0.55 8.34 8.44 3hphC1 PHE 174 HA 0.00 0.16 0.44 -0.75 4.62 4.46 3hphC1 PHE 174 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 3hphC1 PHE 174 HB3 0.01 -0.02 0.11 -0.04 3.06 3.12 3hphC1 PHE 174 HD2 0.01 0.03 -0.12 -0.04 7.28 7.15 3hphC1 PHE 174 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.19 3hphC1 PHE 174 HZ -0.06 0.02 -0.11 -0.04 7.32 7.13 3hphC1 GLU 175 H 0.11 0.10 -0.22 -0.55 8.60 8.04 3hphC1 GLU 175 HA -0.05 0.07 0.42 -0.75 4.29 3.98 3hphC1 GLU 175 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 3hphC1 GLU 175 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 3hphC1 GLU 175 HG2 0.06 0.08 0.03 -0.04 2.34 2.47 3hphC1 GLU 175 HG3 0.11 0.00 0.05 -0.04 2.34 2.46 3hphC1 SER 176 H -0.10 0.28 -0.36 -0.55 8.46 7.73 3hphC1 SER 176 HA -0.23 0.09 0.42 -0.75 4.49 4.01 3hphC1 SER 176 HB2 -0.13 0.15 0.08 -0.04 3.95 4.01 3hphC1 SER 176 HB3 -0.31 0.05 0.02 -0.04 3.93 3.65 3hphC1 ALA 177 H -0.33 0.35 -0.16 -0.55 8.40 7.72 3hphC1 ALA 177 HA -0.59 0.10 0.32 -0.75 4.34 3.42 3hphC1 ALA 177 HB3 -0.29 0.06 -0.00 -0.04 1.41 1.13 3hphC1 LEU 178 H -0.55 0.49 -0.15 -0.55 8.37 7.62 3hphC1 LEU 178 HA -0.29 0.03 0.33 -0.75 4.35 3.66 3hphC1 LEU 178 HB2 -0.57 0.02 0.04 -0.04 1.64 1.09 3hphC1 LEU 178 HB3 -0.24 0.07 0.08 -0.04 1.64 1.51 3hphC1 LEU 178 HG -0.10 0.07 -0.22 -0.04 1.64 1.35 3hphC1 LEU 178 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.66 3hphC1 LEU 178 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.59 3hphC1 ALA 179 H -0.22 0.48 -0.15 -0.55 8.40 7.96 3hphC1 ALA 179 HA -0.07 0.01 0.48 -0.75 4.34 4.00 3hphC1 ALA 179 HB3 -0.12 0.04 0.14 -0.04 1.41 1.42 3hphC1 GLY 180 H -0.37 0.62 -0.21 -0.55 8.43 7.92 3hphC1 GLY 180 HA2 -0.10 -0.03 0.35 -0.51 4.01 3.72 3hphC1 GLY 180 HA3 -0.23 0.08 0.31 -0.51 4.01 3.67 3hphC1 THR 181 H -0.17 0.65 -0.16 -0.55 8.28 8.05 3hphC1 THR 181 HA -0.04 -0.01 0.35 -0.75 4.39 3.93 3hphC1 THR 181 HB -0.13 0.17 0.20 -0.04 4.32 4.52 3hphC1 THR 181 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 3hphC1 LEU 182 H -0.05 0.61 -0.12 -0.55 8.37 8.25 3hphC1 LEU 182 HA 0.02 -0.03 0.47 -0.75 4.35 4.07 3hphC1 LEU 182 HB2 0.02 0.23 0.20 -0.04 1.64 2.04 3hphC1 LEU 182 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 3hphC1 LEU 182 HG -0.01 0.18 0.03 -0.04 1.64 1.79 3hphC1 LEU 182 HD13 0.13 -0.03 0.09 -0.04 0.93 1.07 3hphC1 LEU 182 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 3hphC1 ILE 183 H -0.02 0.42 -0.23 -0.55 8.25 7.87 3hphC1 ILE 183 HA 0.02 -0.01 0.40 -0.75 4.18 3.84 3hphC1 ILE 183 HB 0.00 0.19 0.24 -0.04 1.89 2.29 3hphC1 ILE 183 HG12 0.01 -0.06 0.01 -0.04 1.49 1.42 3hphC1 ILE 183 HG13 -0.02 0.33 0.05 -0.04 1.21 1.53 3hphC1 ILE 183 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 3hphC1 ILE 183 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3hphC1 THR 184 H 0.00 0.69 0.01 -0.55 8.28 8.44 3hphC1 THR 184 HA 0.02 -0.01 0.36 -0.75 4.39 4.01 3hphC1 THR 184 HB 0.00 0.15 0.19 -0.04 4.32 4.62 3hphC1 THR 184 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 3hphC1 LEU 185 H 0.01 0.45 -0.22 -0.55 8.37 8.06 3hphC1 LEU 185 HA 0.01 0.06 0.43 -0.75 4.35 4.10 3hphC1 LEU 185 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 3hphC1 LEU 185 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 3hphC1 LEU 185 HG 0.00 0.09 0.06 -0.04 1.64 1.75 3hphC1 LEU 185 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 3hphC1 LEU 185 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3hphC1 ASN 186 H 0.02 0.81 0.12 -0.55 8.53 8.93 3hphC1 ASN 186 HA 0.01 0.11 0.79 -0.75 4.76 4.92 3hphC1 ASN 186 HB2 0.05 0.15 0.13 -0.04 2.88 3.16 3hphC1 ASN 186 HB3 0.04 -0.13 0.11 -0.04 2.79 2.76 3hphC1 ASN 186 HD21 0.11 0.60 0.28 -0.04 7.03 7.98 3hphC1 ASN 186 HD22 0.10 -0.03 0.09 -0.04 7.74 7.86 3hphC1 ILE 187 H 0.02 0.45 -0.03 -0.55 8.25 8.14 3hphC1 ILE 187 HA 0.03 0.08 0.94 -0.75 4.18 4.48 3hphC1 ILE 187 HB 0.03 0.12 0.14 -0.04 1.89 2.14 3hphC1 ILE 187 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 3hphC1 ILE 187 HG13 0.04 -0.06 -0.17 -0.04 1.21 0.97 3hphC1 ILE 187 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 3hphC1 ILE 187 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.85 3hphC1 LYS 188 H 0.02 0.26 0.17 -0.55 8.42 8.31 3hphC1 LYS 188 HA 0.01 0.11 0.49 -0.75 4.32 4.18 3hphC1 LYS 188 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 3hphC1 LYS 188 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 3hphC1 LYS 188 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 3hphC1 LYS 188 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 3hphC1 LYS 188 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3hphC1 LYS 188 HD3 0.02 0.05 -0.19 -0.04 1.68 1.52 3hphC1 LYS 188 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.88 3hphC1 LYS 188 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 3hphC1 ARG 189 H 0.01 0.20 0.03 -0.55 8.46 8.15 3hphC1 ARG 189 HA 0.00 -0.01 0.59 -0.75 4.34 4.17 3hphC1 ARG 189 HB2 0.01 0.08 0.23 -0.04 1.90 2.17 3hphC1 ARG 189 HB3 0.01 0.10 0.11 -0.04 1.80 1.97 3hphC1 ARG 189 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.56 3hphC1 ARG 189 HG3 0.00 -0.06 0.04 -0.04 1.67 1.62 3hphC1 ARG 189 HD2 0.00 0.32 0.14 -0.04 3.22 3.64 3hphC1 ARG 189 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 3hphC1 LYS 190 H -0.00 0.16 0.20 -0.55 8.42 8.22 3hphC1 LYS 190 HA -0.00 0.28 0.84 -0.75 4.32 4.68 3hphC1 LYS 190 HB2 -0.00 -0.07 -0.01 -0.04 1.87 1.74 3hphC1 LYS 190 HB3 -0.01 -0.01 -0.14 -0.04 1.79 1.58 3hphC1 LYS 190 HG2 0.00 0.22 -1.04 -0.04 1.46 0.60 3hphC1 LYS 190 HG3 0.00 0.12 -0.22 -0.04 1.46 1.32 3hphC1 LYS 190 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.51 3hphC1 LYS 190 HD3 -0.00 0.15 -0.12 -0.04 1.68 1.66 3hphC1 LYS 190 HE2 0.01 -0.11 0.00 -0.04 2.99 2.85 3hphC1 LYS 190 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 3hphC1 GLY 191 H -0.02 0.69 0.26 -0.55 8.43 8.82 3hphC1 GLY 191 HA2 -0.02 0.16 0.65 -0.51 4.01 4.30 3hphC1 GLY 191 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 3hphC1 GLY 192 H -0.02 0.17 0.12 -0.55 8.43 8.15 3hphC1 GLY 192 HA2 -0.04 0.05 0.38 -0.51 4.01 3.90 3hphC1 GLY 192 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.73 3hphC1 LEU 193 H -0.05 0.02 0.37 -0.55 8.37 8.17 3hphC1 LEU 193 HA -0.03 0.24 0.63 -0.75 4.35 4.43 3hphC1 LEU 193 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 3hphC1 LEU 193 HB3 -0.05 0.03 0.12 -0.04 1.64 1.71 3hphC1 LEU 193 HG -0.06 -0.07 -0.04 -0.04 1.64 1.42 3hphC1 LEU 193 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3hphC1 LEU 193 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 3hphC1 GLY 194 H -0.02 0.20 0.08 -0.55 8.43 8.14 3hphC1 GLY 194 HA2 -0.03 0.05 0.40 -0.51 4.01 3.92 3hphC1 GLY 194 HA3 -0.02 0.05 0.05 -0.51 4.01 3.58 3hphC1 THR 195 H -0.04 0.08 0.26 -0.55 8.28 8.03 3hphC1 THR 195 HA -0.02 0.13 0.71 -0.75 4.39 4.45 3hphC1 THR 195 HB -0.04 0.00 0.06 -0.04 4.32 4.31 3hphC1 THR 195 HG23 -0.09 0.00 -0.02 -0.04 1.22 1.08 3hphC1 SER 196 H 0.01 0.03 0.26 -0.55 8.46 8.20 3hphC1 SER 196 HA 0.00 0.39 0.87 -0.75 4.49 5.00 3hphC1 SER 196 HB2 0.02 0.22 0.04 -0.04 3.95 4.19 3hphC1 SER 196 HB3 0.01 0.16 0.04 -0.04 3.93 4.10 3hphC1 PRO 197 HA 0.02 0.06 0.44 -0.51 4.44 4.45 3hphC1 PRO 197 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.26 3hphC1 PRO 197 HB3 -0.02 0.06 -0.19 -0.04 2.02 1.82 3hphC1 PRO 197 HG2 -0.01 0.20 0.09 -0.04 2.03 2.27 3hphC1 PRO 197 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 3hphC1 PRO 197 HD2 0.01 0.23 0.15 -0.04 3.68 4.03 3hphC1 PRO 197 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 3hphC1 MET 198 H 0.05 0.52 -0.12 -0.55 8.47 8.37 3hphC1 MET 198 HA 0.15 0.01 0.58 -0.75 4.52 4.50 3hphC1 MET 198 HB2 0.07 0.08 0.11 -0.04 2.15 2.37 3hphC1 MET 198 HB3 0.07 0.05 0.12 -0.04 2.03 2.23 3hphC1 MET 198 HG2 0.11 -0.02 -0.08 -0.04 2.63 2.60 3hphC1 MET 198 HG3 0.16 -0.03 0.08 -0.04 2.56 2.73 3hphC1 MET 198 HE3 0.07 0.00 -0.01 -0.04 2.10 2.12 3hphC1 ASP 199 H 0.05 0.20 -0.03 -0.55 8.40 8.08 3hphC1 ASP 199 HA 0.08 0.06 0.44 -0.75 4.63 4.45 3hphC1 ASP 199 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 3hphC1 ASP 199 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 3hphC1 ILE 200 H 0.07 0.51 -0.29 -0.55 8.25 7.99 3hphC1 ILE 200 HA 0.09 0.05 0.31 -0.75 4.18 3.87 3hphC1 ILE 200 HB 0.05 0.08 0.13 -0.04 1.89 2.11 3hphC1 ILE 200 HG12 -0.01 0.07 -0.16 -0.04 1.49 1.35 3hphC1 ILE 200 HG13 -0.03 0.02 -0.06 -0.04 1.21 1.10 3hphC1 ILE 200 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 3hphC1 ILE 200 HD13 -0.11 -0.04 -0.17 -0.04 0.88 0.52 3hphC1 PHE 201 H 0.22 0.77 0.11 -0.55 8.34 8.89 3hphC1 PHE 201 HA 0.02 -0.08 0.52 -0.75 4.62 4.33 3hphC1 PHE 201 HB2 -0.01 -0.07 0.19 -0.04 3.15 3.22 3hphC1 PHE 201 HB3 0.05 0.10 0.23 -0.04 3.06 3.40 3hphC1 PHE 201 HD2 0.03 -0.07 0.02 -0.04 7.28 7.21 3hphC1 PHE 201 HE2 0.22 0.02 0.01 -0.04 7.38 7.59 3hphC1 PHE 201 HZ 0.28 0.27 0.07 -0.04 7.32 7.90 3hphC1 ILE 202 H 0.19 0.62 -0.17 -0.55 8.25 8.34 3hphC1 ILE 202 HA -0.09 0.02 0.38 -0.75 4.18 3.74 3hphC1 ILE 202 HB 0.12 0.18 0.22 -0.04 1.89 2.37 3hphC1 ILE 202 HG12 0.10 -0.01 0.05 -0.04 1.49 1.59 3hphC1 ILE 202 HG13 0.30 -0.06 0.03 -0.04 1.21 1.44 3hphC1 ILE 202 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 3hphC1 ILE 202 HD13 0.13 -0.00 0.00 -0.04 0.88 0.97 3hphC1 PHE 203 H 0.20 0.76 0.02 -0.55 8.34 8.77 3hphC1 PHE 203 HA -0.03 -0.02 0.39 -0.75 4.62 4.20 3hphC1 PHE 203 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 3hphC1 PHE 203 HB3 -0.02 0.08 0.18 -0.04 3.06 3.27 3hphC1 PHE 203 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 3hphC1 PHE 203 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 3hphC1 PHE 203 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 3hphC1 ASN 204 H 0.07 0.49 -0.27 -0.55 8.53 8.26 3hphC1 ASN 204 HA -0.23 0.00 0.54 -0.75 4.76 4.32 3hphC1 ASN 204 HB2 -0.06 0.16 0.21 -0.04 2.88 3.15 3hphC1 ASN 204 HB3 -0.05 -0.09 0.06 -0.04 2.79 2.66 3hphC1 ASN 204 HD21 0.21 -0.07 -0.04 -0.04 7.03 7.09 3hphC1 ASN 204 HD22 0.16 0.42 0.05 -0.04 7.74 8.33 3hphC1 LYS 205 H -0.30 0.53 -0.00 -0.55 8.42 8.10 3hphC1 LYS 205 HA -0.20 0.01 0.53 -0.75 4.32 3.91 3hphC1 LYS 205 HB2 -0.28 0.09 0.25 -0.04 1.87 1.89 3hphC1 LYS 205 HB3 -0.18 -0.03 0.04 -0.04 1.79 1.58 3hphC1 LYS 205 HG2 -0.89 0.01 0.07 -0.04 1.46 0.62 3hphC1 LYS 205 HG3 -0.31 0.03 0.03 -0.04 1.46 1.17 3hphC1 LYS 205 HD2 -0.16 -0.04 0.08 -0.04 1.69 1.52 3hphC1 LYS 205 HD3 -0.24 -0.11 0.02 -0.04 1.68 1.31 3hphC1 LYS 205 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.89 3hphC1 LYS 205 HE3 -0.09 0.03 0.04 -0.04 2.99 2.93 3hphC1 GLU 206 H -0.16 0.62 -0.00 -0.55 8.60 8.51 3hphC1 GLU 206 HA -0.11 -0.01 0.44 -0.75 4.29 3.86 3hphC1 GLU 206 HB2 -0.08 -0.01 0.10 -0.04 2.09 2.06 3hphC1 GLU 206 HB3 -0.14 0.10 0.15 -0.04 1.99 2.05 3hphC1 GLU 206 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.23 3hphC1 GLU 206 HG3 -0.11 0.01 -0.18 -0.04 2.34 2.02 3hphC1 GLN 207 H -0.36 0.58 -0.04 -0.55 8.47 8.10 3hphC1 GLN 207 HA -0.17 0.00 0.50 -0.75 4.36 3.94 3hphC1 GLN 207 HB2 -0.18 0.07 0.13 -0.04 2.15 2.13 3hphC1 GLN 207 HB3 -0.09 -0.03 0.03 -0.04 2.02 1.88 3hphC1 GLN 207 HG2 -1.07 0.20 0.06 -0.04 2.40 1.55 3hphC1 GLN 207 HG3 -0.46 -0.03 0.00 -0.04 2.39 1.86 3hphC1 GLN 207 HE21 -0.22 -0.03 -0.04 -0.04 6.97 6.63 3hphC1 GLN 207 HE22 -0.64 0.14 0.03 -0.04 7.69 7.18 3hphC1 GLN 208 H -0.13 0.58 -0.16 -0.55 8.47 8.22 3hphC1 GLN 208 HA -0.06 -0.05 0.42 -0.75 4.36 3.92 3hphC1 GLN 208 HB2 -0.10 0.24 0.24 -0.04 2.15 2.49 3hphC1 GLN 208 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 3hphC1 GLN 208 HG2 -0.07 -0.11 0.06 -0.04 2.40 2.25 3hphC1 GLN 208 HG3 -0.06 0.05 0.07 -0.04 2.39 2.41 3hphC1 GLN 208 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.80 3hphC1 GLN 208 HE22 -0.11 0.12 -0.08 -0.04 7.69 7.58 3hphC1 ARG 209 H -0.09 0.42 -0.15 -0.55 8.46 8.09 3hphC1 ARG 209 HA -0.05 0.05 0.67 -0.75 4.34 4.25 3hphC1 ARG 209 HB2 -0.07 0.07 0.12 -0.04 1.90 1.98 3hphC1 ARG 209 HB3 -0.06 0.07 0.13 -0.04 1.80 1.90 3hphC1 ARG 209 HG2 -0.04 -0.08 0.06 -0.04 1.67 1.57 3hphC1 ARG 209 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 3hphC1 ARG 209 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3hphC1 ARG 209 HD3 -0.04 0.01 0.00 -0.04 3.22 3.14 3hphC1 ILE 210 H -0.07 0.58 -0.03 -0.55 8.25 8.18 3hphC1 ILE 210 HA -0.03 -0.01 0.39 -0.75 4.18 3.78 3hphC1 ILE 210 HB -0.06 0.12 0.18 -0.04 1.89 2.08 3hphC1 ILE 210 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.40 3hphC1 ILE 210 HG13 -0.06 0.07 0.08 -0.04 1.21 1.26 3hphC1 ILE 210 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3hphC1 ILE 210 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3hphC1 GLN 211 H -0.04 0.35 -0.39 -0.55 8.47 7.85 3hphC1 GLN 211 HA -0.01 0.11 0.77 -0.75 4.36 4.48 3hphC1 GLN 211 HB2 -0.03 0.05 0.09 -0.04 2.15 2.23 3hphC1 GLN 211 HB3 -0.02 -0.08 0.10 -0.04 2.02 1.98 3hphC1 GLN 211 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3hphC1 GLN 211 HG3 0.00 0.10 -0.05 -0.04 2.39 2.41 3hphC1 GLN 211 HE21 0.42 -0.01 -0.10 -0.04 6.97 7.24 3hphC1 GLN 211 HE22 0.11 0.04 -0.11 -0.04 7.69 7.69 3hphC1 GLN 212 H -0.03 0.38 -0.11 -0.55 8.47 8.15 3hphC1 GLN 212 HA -0.02 0.19 0.74 -0.75 4.36 4.51 3hphC1 GLN 212 HB2 -0.03 0.08 0.26 -0.04 2.15 2.41 3hphC1 GLN 212 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.92 3hphC1 GLN 212 HG2 -0.03 -0.03 0.07 -0.04 2.40 2.38 3hphC1 GLN 212 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.33 3hphC1 GLN 212 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 3hphC1 GLN 212 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.58 3hphC1 GLN 213 H -0.03 0.57 0.06 -0.55 8.47 8.53 3hphC1 GLN 213 HA -0.02 -0.00 0.26 -0.75 4.36 3.85 3hphC1 SER 214 H -0.02 0.05 -0.96 -0.55 8.46 6.98 3hphC1 SER 214 HA -0.01 0.07 0.72 -0.75 4.49 4.51 3hphC1 LYS 215 H -0.01 0.37 -0.18 -0.55 8.42 8.04 3hphC1 LYS 215 HA -0.01 0.08 0.86 -0.75 4.32 4.49 3hphC1 SER 216 H -0.01 0.10 -0.11 -0.55 8.46 7.89 3hphC1 SER 216 HA -0.01 0.02 0.14 -0.75 4.49 3.89