============================================================================= 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 9 0.900 2.531 21.302 -8.620 -99.200 -91.000 TRP 12 1.040 11.367 22.561 -9.470 -99.200 -91.000 TRP6 12 1.020 13.101 21.305 -10.440 -99.200 -91.000 HIS 13 0.900 4.602 18.101 -11.571 -99.200 -91.000 HIS 20 0.900 0.694 28.090 3.522 -99.200 -91.000 PHE 23 1.000 6.746 29.015 -4.952 -99.200 -91.000 HIS 49 0.900 1.586 -4.102 19.353 -99.200 -91.000 TRP 50 1.040 -0.072 1.329 24.142 -99.200 -91.000 TRP6 50 1.020 0.890 2.798 25.688 -99.200 -91.000 TYR 54 0.840 1.396 -7.664 36.556 -99.200 -91.000 HIS 56 0.900 8.125 -8.842 40.159 -99.200 -91.000 TYR 57 0.840 12.978 0.188 43.160 -99.200 -91.000 TRP 65 1.040 -0.111 -0.648 31.130 -99.200 -91.000 TRP6 65 1.020 -1.605 -2.094 30.082 -99.200 -91.000 TYR 74 0.840 -0.598 4.349 32.571 -99.200 -91.000 PHE 86 1.000 -3.613 -6.807 32.401 -99.200 -91.000 TRP 93 1.040 -2.793 0.847 28.238 -99.200 -91.000 TRP6 93 1.020 -3.789 -0.826 26.861 -99.200 -91.000 TYR 94 0.840 -9.939 1.529 24.992 -99.200 -91.000 PHE 97 1.000 -1.345 6.113 27.817 -99.200 -91.000 PHE 110 1.000 0.260 -9.647 31.511 -99.200 -91.000 TYR 121 0.840 -17.402 -3.829 27.184 -99.200 -91.000 HIS 126 0.900 -3.384 -9.403 25.839 -99.200 -91.000 HIS 139 0.900 9.981 -3.683 31.686 -99.200 -91.000 PHE 153 1.000 9.517 13.281 43.562 -99.200 -91.000 PHE 156 1.000 7.428 2.844 44.135 -99.200 -91.000 PHE 183 1.000 0.348 8.135 22.639 -99.200 -91.000 PHE 185 1.000 4.102 13.429 13.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpgA1 ASN 4 HA 0.01 -0.06 0.20 -0.75 4.76 4.16 3hpgA1 ASN 4 HB2 0.06 0.08 0.04 -0.04 2.88 3.02 3hpgA1 ASN 4 HB3 0.09 -0.03 0.02 -0.04 2.79 2.83 3hpgA1 ASN 4 HD21 0.11 -0.03 0.04 -0.04 7.03 7.11 3hpgA1 ASN 4 HD22 0.13 0.39 0.09 -0.04 7.74 8.31 3hpgA1 ILE 5 H -0.00 0.27 0.12 -0.55 8.25 8.09 3hpgA1 ILE 5 HA -0.04 0.02 0.43 -0.75 4.18 3.84 3hpgA1 ILE 5 HB -0.01 0.05 0.12 -0.04 1.89 2.02 3hpgA1 ILE 5 HG12 0.02 -0.05 0.04 -0.04 1.49 1.45 3hpgA1 ILE 5 HG13 0.01 0.09 0.12 -0.04 1.21 1.40 3hpgA1 ILE 5 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 3hpgA1 ILE 5 HD13 0.01 -0.00 0.06 -0.04 0.88 0.91 3hpgA1 PRO 6 HA -0.05 0.11 0.45 -0.51 4.44 4.43 3hpgA1 PRO 6 HB2 -0.04 0.05 -0.08 -0.04 2.28 2.18 3hpgA1 PRO 6 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 3hpgA1 PRO 6 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 3hpgA1 PRO 6 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 3hpgA1 PRO 6 HD2 -0.03 0.08 -0.14 -0.04 3.68 3.55 3hpgA1 PRO 6 HD3 -0.02 0.07 0.12 -0.04 3.65 3.78 3hpgA1 LEU 7 H -0.08 0.22 -0.29 -0.55 8.37 7.67 3hpgA1 LEU 7 HA -0.10 0.07 0.58 -0.75 4.35 4.15 3hpgA1 LEU 7 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 3hpgA1 LEU 7 HB3 -0.16 0.16 0.13 -0.04 1.64 1.72 3hpgA1 LEU 7 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 3hpgA1 LEU 7 HD13 0.11 0.02 0.01 -0.04 0.93 1.03 3hpgA1 LEU 7 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 3hpgA1 ALA 8 H -0.35 0.60 0.00 -0.55 8.40 8.11 3hpgA1 ALA 8 HA -1.39 0.01 0.34 -0.75 4.34 2.56 3hpgA1 ALA 8 HB3 -0.23 0.03 0.06 -0.04 1.41 1.24 3hpgA1 GLU 9 H -0.15 0.45 -0.31 -0.55 8.60 8.06 3hpgA1 GLU 9 HA -0.05 0.02 0.39 -0.75 4.29 3.89 3hpgA1 GLU 9 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 3hpgA1 GLU 9 HB3 -0.07 0.09 0.11 -0.04 1.99 2.09 3hpgA1 GLU 9 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.14 3hpgA1 GLU 9 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 3hpgA1 GLU 10 H -0.11 0.38 -0.28 -0.55 8.60 8.05 3hpgA1 GLU 10 HA -0.06 0.03 0.47 -0.75 4.29 3.98 3hpgA1 GLU 10 HB2 -0.06 0.17 0.24 -0.04 2.09 2.40 3hpgA1 GLU 10 HB3 -0.07 0.06 0.20 -0.04 1.99 2.14 3hpgA1 GLU 10 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 3hpgA1 GLU 10 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.29 3hpgA1 GLU 11 H -0.12 0.66 -0.01 -0.55 8.60 8.59 3hpgA1 GLU 11 HA -0.00 0.05 0.42 -0.75 4.29 4.00 3hpgA1 GLU 11 HB2 -0.04 0.09 0.06 -0.04 2.09 2.17 3hpgA1 GLU 11 HB3 0.14 0.02 -0.04 -0.04 1.99 2.07 3hpgA1 GLU 11 HG2 0.49 0.00 -0.03 -0.04 2.34 2.76 3hpgA1 GLU 11 HG3 0.53 -0.04 0.03 -0.04 2.34 2.82 3hpgA1 HIS 12 H 0.04 0.52 -0.30 -0.55 8.41 8.13 3hpgA1 HIS 12 HA 0.05 -0.10 0.64 -0.75 4.63 4.46 3hpgA1 HIS 12 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 3hpgA1 HIS 12 HB3 -0.04 0.14 0.15 -0.04 3.20 3.41 3hpgA1 HIS 12 HD2 0.03 0.04 -0.34 -0.04 6.97 6.66 3hpgA1 HIS 12 HE1 0.14 0.15 -0.16 -0.04 7.75 7.83 3hpgA1 ASN 13 H -0.02 0.49 -0.15 -0.55 8.53 8.31 3hpgA1 ASN 13 HA -0.19 -0.02 0.31 -0.75 4.76 4.10 3hpgA1 ASN 13 HB2 -0.09 0.19 0.17 -0.04 2.88 3.11 3hpgA1 ASN 13 HB3 -0.08 -0.06 0.10 -0.04 2.79 2.71 3hpgA1 ASN 13 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 3hpgA1 ASN 13 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.70 3hpgA1 LYS 14 H -0.34 0.11 -0.85 -0.55 8.42 6.78 3hpgA1 LYS 14 HA -0.53 0.09 0.63 -0.75 4.32 3.75 3hpgA1 LYS 14 HB2 -0.80 0.14 0.14 -0.04 1.87 1.31 3hpgA1 LYS 14 HB3 -1.56 -0.05 0.00 -0.04 1.79 0.15 3hpgA1 LYS 14 HG2 -0.41 -0.04 -0.00 -0.04 1.46 0.96 3hpgA1 LYS 14 HG3 -0.30 0.03 -0.06 -0.04 1.46 1.09 3hpgA1 LYS 14 HD2 -0.13 0.03 -0.13 -0.04 1.69 1.43 3hpgA1 LYS 14 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.50 3hpgA1 LYS 14 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 3hpgA1 LYS 14 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.77 3hpgA1 TRP 15 H -0.31 0.20 0.08 -0.55 7.97 7.39 3hpgA1 TRP 15 HA -0.07 0.17 0.68 -0.75 4.62 4.65 3hpgA1 TRP 15 HB2 -0.06 -0.02 0.04 -0.04 3.23 3.15 3hpgA1 TRP 15 HB3 -0.03 -0.04 -0.01 -0.04 3.23 3.10 3hpgA1 TRP 15 HD1 0.03 0.06 0.04 -0.04 7.22 7.30 3hpgA1 TRP 15 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.13 3hpgA1 TRP 15 HE3 -0.01 0.04 0.01 -0.04 7.59 7.58 3hpgA1 TRP 15 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 3hpgA1 TRP 15 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 3hpgA1 TRP 15 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 3hpgA1 HIS 16 H -0.48 0.45 0.27 -0.55 8.41 8.11 3hpgA1 HIS 16 HA -1.15 0.00 0.34 -0.75 4.63 3.07 3hpgA1 HIS 16 HB2 -0.04 0.16 -0.15 -0.04 3.26 3.19 3hpgA1 HIS 16 HB3 -0.08 -0.04 0.11 -0.04 3.20 3.14 3hpgA1 HIS 16 HD2 -0.05 0.04 -0.26 -0.04 6.97 6.66 3hpgA1 HIS 16 HE1 0.05 -0.12 -0.03 -0.04 7.75 7.60 3hpgA1 GLN 17 H -0.01 0.00 0.05 -0.55 8.47 7.97 3hpgA1 GLN 17 HA 0.11 0.15 0.40 -0.75 4.36 4.26 3hpgA1 GLN 17 HB2 0.22 0.02 -0.04 -0.04 2.15 2.31 3hpgA1 GLN 17 HB3 0.12 -0.14 0.05 -0.04 2.02 2.01 3hpgA1 GLN 17 HG2 0.09 0.00 -0.08 -0.04 2.40 2.37 3hpgA1 GLN 17 HG3 0.13 0.08 -0.18 -0.04 2.39 2.38 3hpgA1 GLN 17 HE21 0.43 0.01 -0.15 -0.04 6.97 7.22 3hpgA1 GLN 17 HE22 0.16 0.01 -0.11 -0.04 7.69 7.70 3hpgA1 ASP 18 H 0.10 0.11 0.15 -0.55 8.40 8.21 3hpgA1 ASP 18 HA 0.11 0.19 0.48 -0.75 4.63 4.65 3hpgA1 ASP 18 HB2 0.08 -0.15 0.12 -0.04 2.71 2.72 3hpgA1 ASP 18 HB3 0.08 -0.34 0.12 -0.04 2.70 2.52 3hpgA1 ALA 19 H 0.08 0.23 0.16 -0.55 8.40 8.33 3hpgA1 ALA 19 HA 0.09 0.20 0.53 -0.75 4.34 4.41 3hpgA1 ALA 19 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 3hpgA1 VAL 20 H 0.08 0.11 -0.04 -0.55 8.24 7.83 3hpgA1 VAL 20 HA 0.12 0.13 0.39 -0.75 4.13 4.02 3hpgA1 VAL 20 HB 0.07 -0.02 0.06 -0.04 2.12 2.19 3hpgA1 VAL 20 HG13 0.08 0.03 -0.09 -0.04 0.97 0.96 3hpgA1 VAL 20 HG23 0.05 0.02 0.03 -0.04 0.95 1.01 3hpgA1 SER 21 H 0.09 -0.00 -0.31 -0.55 8.46 7.70 3hpgA1 SER 21 HA 0.04 0.13 0.42 -0.75 4.49 4.33 3hpgA1 SER 21 HB2 0.10 0.02 0.02 -0.04 3.95 4.04 3hpgA1 SER 21 HB3 0.04 0.08 -0.04 -0.04 3.93 3.98 3hpgA1 LEU 22 H 0.16 0.38 -0.42 -0.55 8.37 7.94 3hpgA1 LEU 22 HA 0.37 0.05 0.34 -0.75 4.35 4.35 3hpgA1 LEU 22 HB2 0.17 0.09 0.07 -0.04 1.64 1.92 3hpgA1 LEU 22 HB3 0.21 -0.07 -0.07 -0.04 1.64 1.67 3hpgA1 LEU 22 HG 0.27 0.24 -0.03 -0.04 1.64 2.09 3hpgA1 LEU 22 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 3hpgA1 LEU 22 HD23 0.35 -0.04 -0.03 -0.04 0.89 1.13 3hpgA1 HIS 23 H 0.21 0.37 -0.40 -0.55 8.41 8.04 3hpgA1 HIS 23 HA 0.08 0.05 0.38 -0.75 4.63 4.39 3hpgA1 HIS 23 HB2 0.05 -0.08 0.04 -0.04 3.26 3.23 3hpgA1 HIS 23 HB3 0.04 0.08 0.16 -0.04 3.20 3.44 3hpgA1 HIS 23 HD2 0.02 0.01 -0.03 -0.04 6.97 6.92 3hpgA1 HIS 23 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 3hpgA1 LEU 24 H 0.03 0.48 -0.15 -0.55 8.37 8.18 3hpgA1 LEU 24 HA -0.31 0.06 0.35 -0.75 4.35 3.69 3hpgA1 LEU 24 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 3hpgA1 LEU 24 HB3 -0.08 -0.02 0.07 -0.04 1.64 1.57 3hpgA1 LEU 24 HG 0.04 -0.01 0.05 -0.04 1.64 1.68 3hpgA1 LEU 24 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 3hpgA1 LEU 24 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.80 3hpgA1 GLU 25 H -0.10 0.25 -0.44 -0.55 8.60 7.77 3hpgA1 GLU 25 HA -0.23 0.23 0.97 -0.75 4.29 4.50 3hpgA1 GLU 25 HB2 -0.26 -0.02 -0.01 -0.04 2.09 1.76 3hpgA1 GLU 25 HB3 -0.63 -0.01 0.04 -0.04 1.99 1.35 3hpgA1 GLU 25 HG2 -0.98 -0.01 -0.19 -0.04 2.34 1.12 3hpgA1 GLU 25 HG3 -0.35 0.01 0.07 -0.04 2.34 2.03 3hpgA1 PHE 26 H -0.00 0.39 0.05 -0.55 8.34 8.23 3hpgA1 PHE 26 HA 0.00 0.20 0.82 -0.75 4.62 4.89 3hpgA1 PHE 26 HB2 0.03 0.01 0.05 -0.04 3.15 3.19 3hpgA1 PHE 26 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 3hpgA1 PHE 26 HD2 0.04 0.10 0.04 -0.04 7.28 7.42 3hpgA1 PHE 26 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 3hpgA1 PHE 26 HZ 0.09 0.01 -0.09 -0.04 7.32 7.29 3hpgA1 GLY 27 H -0.03 0.22 -0.23 -0.55 8.43 7.84 3hpgA1 GLY 27 HA2 -0.09 0.15 0.30 -0.51 4.01 3.87 3hpgA1 GLY 27 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 3hpgA1 ILE 28 H 0.16 0.03 -0.34 -0.55 8.25 7.56 3hpgA1 ILE 28 HA 0.09 0.18 0.65 -0.75 4.18 4.34 3hpgA1 ILE 28 HB 0.07 -0.04 0.02 -0.04 1.89 1.90 3hpgA1 ILE 28 HG12 0.19 0.08 -0.22 -0.04 1.49 1.50 3hpgA1 ILE 28 HG13 0.13 -0.04 -0.40 -0.04 1.21 0.86 3hpgA1 ILE 28 HG23 0.09 0.00 -0.27 -0.04 0.93 0.72 3hpgA1 ILE 28 HD13 0.06 -0.02 -0.20 -0.04 0.88 0.67 3hpgA1 PRO 29 HA 0.06 0.13 0.48 -0.51 4.44 4.60 3hpgA1 PRO 29 HB2 0.01 -0.21 0.14 -0.04 2.28 2.18 3hpgA1 PRO 29 HB3 0.01 0.09 0.13 -0.04 2.02 2.22 3hpgA1 PRO 29 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 3hpgA1 PRO 29 HG3 0.04 0.14 0.12 -0.04 2.03 2.28 3hpgA1 PRO 29 HD2 0.04 0.02 0.21 -0.04 3.68 3.92 3hpgA1 PRO 29 HD3 0.06 0.28 0.25 -0.04 3.65 4.20 3hpgA1 ARG 30 H -0.20 0.23 0.18 -0.55 8.46 8.12 3hpgA1 ARG 30 HA -0.08 0.09 0.19 -0.75 4.34 3.79 3hpgA1 ARG 30 HB2 -0.20 -0.01 0.10 -0.04 1.90 1.75 3hpgA1 ARG 30 HB3 -0.86 0.09 0.12 -0.04 1.80 1.10 3hpgA1 ARG 30 HG2 -0.23 -0.02 0.08 -0.04 1.67 1.46 3hpgA1 ARG 30 HG3 -0.13 0.01 -0.14 -0.04 1.67 1.37 3hpgA1 ARG 30 HD2 -0.11 0.04 -0.01 -0.04 3.22 3.09 3hpgA1 ARG 30 HD3 -0.13 -0.00 -0.01 -0.04 3.22 3.03 3hpgA1 THR 31 H -0.05 0.05 -0.47 -0.55 8.28 7.27 3hpgA1 THR 31 HA -0.03 0.17 0.75 -0.75 4.39 4.52 3hpgA1 THR 31 HB -0.02 0.06 0.03 -0.04 4.32 4.35 3hpgA1 THR 31 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 3hpgA1 ALA 32 H -0.00 0.29 -0.08 -0.55 8.40 8.07 3hpgA1 ALA 32 HA -0.01 0.10 0.55 -0.75 4.34 4.22 3hpgA1 ALA 32 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3hpgA1 ALA 33 H 0.02 0.40 -0.23 -0.55 8.40 8.05 3hpgA1 ALA 33 HA 0.02 0.06 0.45 -0.75 4.34 4.12 3hpgA1 ALA 33 HB3 0.09 0.03 -0.02 -0.04 1.41 1.47 3hpgA1 GLU 34 H -0.00 0.46 -0.19 -0.55 8.60 8.32 3hpgA1 GLU 34 HA 0.00 -0.03 0.46 -0.75 4.29 3.98 3hpgA1 GLU 34 HB2 -0.01 0.09 0.20 -0.04 2.09 2.33 3hpgA1 GLU 34 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 3hpgA1 GLU 34 HG2 -0.00 0.00 0.07 -0.04 2.34 2.37 3hpgA1 GLU 34 HG3 0.00 -0.13 0.06 -0.04 2.34 2.23 3hpgA1 ASP 35 H -0.02 0.18 -0.84 -0.55 8.40 7.18 3hpgA1 ASP 35 HA -0.02 0.08 0.53 -0.75 4.63 4.47 3hpgA1 ASP 35 HB2 -0.02 0.13 0.17 -0.04 2.71 2.94 3hpgA1 ASP 35 HB3 -0.03 -0.02 -0.07 -0.04 2.70 2.54 3hpgA1 ILE 36 H -0.05 0.41 0.01 -0.55 8.25 8.06 3hpgA1 ILE 36 HA -0.10 0.03 0.38 -0.75 4.18 3.74 3hpgA1 ILE 36 HB -0.14 0.08 0.09 -0.04 1.89 1.88 3hpgA1 ILE 36 HG12 -0.07 -0.03 0.05 -0.04 1.49 1.40 3hpgA1 ILE 36 HG13 -0.05 0.31 0.18 -0.04 1.21 1.60 3hpgA1 ILE 36 HG23 -0.26 -0.01 -0.07 -0.04 0.93 0.55 3hpgA1 ILE 36 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 3hpgA1 VAL 37 H -0.10 0.30 -0.38 -0.55 8.24 7.51 3hpgA1 VAL 37 HA -0.20 0.07 0.45 -0.75 4.13 3.70 3hpgA1 VAL 37 HB -0.00 0.05 0.02 -0.04 2.12 2.15 3hpgA1 VAL 37 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 3hpgA1 VAL 37 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 3hpgA1 GLN 38 H -0.04 0.32 -0.18 -0.55 8.47 8.03 3hpgA1 GLN 38 HA -0.00 0.08 0.54 -0.75 4.36 4.22 3hpgA1 GLN 38 HB2 -0.02 0.05 0.23 -0.04 2.15 2.37 3hpgA1 GLN 38 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 3hpgA1 GLN 38 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 3hpgA1 GLN 38 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 3hpgA1 GLN 38 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3hpgA1 GLN 38 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3hpgA1 GLN 39 H -0.04 0.48 -0.31 -0.55 8.47 8.05 3hpgA1 GLN 39 HA -0.01 0.12 0.62 -0.75 4.36 4.33 3hpgA1 GLN 39 HB2 -0.04 0.08 0.03 -0.04 2.15 2.18 3hpgA1 GLN 39 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 3hpgA1 GLN 39 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 3hpgA1 GLN 39 HG3 -0.02 -0.00 -0.10 -0.04 2.39 2.23 3hpgA1 GLN 39 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3hpgA1 GLN 39 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 3hpgA1 CYS 40 H -0.01 0.31 -0.56 -0.55 8.50 7.69 3hpgA1 CYS 40 HA 0.05 0.07 0.81 -0.75 4.58 4.76 3hpgA1 CYS 40 HB2 0.03 0.22 0.10 -0.04 2.97 3.28 3hpgA1 CYS 40 HB3 0.12 0.08 0.17 -0.04 2.97 3.30 3hpgA1 ASP 41 H 0.03 0.20 0.14 -0.55 8.40 8.23 3hpgA1 ASP 41 HA 0.01 0.13 0.32 -0.75 4.63 4.33 3hpgA1 ASP 41 HB2 0.01 -0.05 0.13 -0.04 2.71 2.77 3hpgA1 ASP 41 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 3hpgA1 VAL 42 H 0.02 0.08 -0.08 -0.55 8.24 7.71 3hpgA1 VAL 42 HA -0.06 0.06 0.30 -0.75 4.13 3.68 3hpgA1 VAL 42 HB -0.32 -0.01 0.02 -0.04 2.12 1.76 3hpgA1 VAL 42 HG13 -0.28 0.03 -0.10 -0.04 0.97 0.58 3hpgA1 VAL 42 HG23 0.02 0.00 0.05 -0.04 0.95 0.99 3hpgA1 CYS 43 H -0.01 0.07 -0.31 -0.55 8.50 7.70 3hpgA1 CYS 43 HA -0.05 0.12 0.40 -0.75 4.58 4.29 3hpgA1 CYS 43 HB2 0.12 0.02 0.10 -0.04 2.97 3.17 3hpgA1 CYS 43 HB3 0.07 0.03 -0.06 -0.04 2.97 2.97 3hpgA1 GLN 44 H 0.01 0.45 -0.16 -0.55 8.47 8.23 3hpgA1 GLN 44 HA 0.01 0.02 0.46 -0.75 4.36 4.09 3hpgA1 GLN 44 HB2 0.00 0.06 0.11 -0.04 2.15 2.29 3hpgA1 GLN 44 HB3 0.00 -0.09 0.00 -0.04 2.02 1.89 3hpgA1 GLN 44 HG2 0.01 0.13 0.02 -0.04 2.40 2.52 3hpgA1 GLN 44 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 3hpgA1 GLN 44 HE21 0.01 -0.10 -0.00 -0.04 6.97 6.84 3hpgA1 GLN 44 HE22 0.01 0.10 0.02 -0.04 7.69 7.77 3hpgA1 GLU 45 H -0.02 0.45 -0.29 -0.55 8.60 8.19 3hpgA1 GLU 45 HA -0.01 0.06 0.67 -0.75 4.29 4.26 3hpgA1 GLU 45 HB2 -0.02 0.10 0.06 -0.04 2.09 2.19 3hpgA1 GLU 45 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.96 3hpgA1 GLU 45 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.20 3hpgA1 GLU 45 HG3 -0.01 0.31 0.01 -0.04 2.34 2.61 3hpgA1 ASN 46 H -0.02 0.31 -0.61 -0.55 8.53 7.67 3hpgA1 ASN 46 HA -0.01 0.09 0.84 -0.75 4.76 4.93 3hpgA1 ASN 46 HB2 -0.03 0.01 0.17 -0.04 2.88 2.99 3hpgA1 ASN 46 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.71 3hpgA1 ASN 46 HD21 -0.02 -0.08 -0.09 -0.04 7.03 6.80 3hpgA1 ASN 46 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 3hpgA1 LYS 47 H -0.00 0.14 0.03 -0.55 8.42 8.04 3hpgA1 LYS 47 HA 0.01 0.23 0.94 -0.75 4.32 4.75 3hpgA1 MET 48 H 0.01 0.14 0.05 -0.55 8.47 8.13 3hpgA1 MET 48 HA 0.01 0.15 0.18 -0.75 4.52 4.11 3hpgA1 GLY 59 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.65 3hpgA1 GLY 59 HA3 -0.03 -0.04 0.11 -0.51 4.01 3.54 3hpgA1 ILE 60 H 0.02 0.13 0.08 -0.55 8.25 7.94 3hpgA1 ILE 60 HA 0.01 0.07 0.22 -0.75 4.18 3.72 3hpgA1 ILE 60 HB -0.00 0.06 -0.05 -0.04 1.89 1.86 3hpgA1 ILE 60 HG12 -0.00 -0.03 0.10 -0.04 1.49 1.52 3hpgA1 ILE 60 HG13 -0.02 0.06 0.01 -0.04 1.21 1.22 3hpgA1 ILE 60 HG23 -0.05 -0.01 -0.01 -0.04 0.93 0.82 3hpgA1 ILE 60 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.72 3hpgA1 ASP 61 H 0.01 0.12 0.15 -0.55 8.40 8.13 3hpgA1 ASP 61 HA 0.18 -0.01 0.31 -0.75 4.63 4.35 3hpgA1 ASP 61 HB2 0.09 0.15 -0.06 -0.04 2.71 2.86 3hpgA1 ASP 61 HB3 0.18 -0.11 0.26 -0.04 2.70 2.99 3hpgA1 HIS 62 H 0.11 0.14 -0.36 -0.55 8.41 7.75 3hpgA1 HIS 62 HA 0.29 0.25 0.92 -0.75 4.63 5.34 3hpgA1 HIS 62 HB2 0.10 0.08 -0.20 -0.04 3.26 3.20 3hpgA1 HIS 62 HB3 0.04 0.10 -0.07 -0.04 3.20 3.23 3hpgA1 HIS 62 HD2 0.05 -0.06 -0.19 -0.04 6.97 6.72 3hpgA1 HIS 62 HE1 0.11 0.03 -0.24 -0.04 7.75 7.61 3hpgA1 TRP 63 H 0.24 0.62 0.28 -0.55 7.97 8.57 3hpgA1 TRP 63 HA 0.02 0.16 0.97 -0.75 4.62 5.02 3hpgA1 TRP 63 HB2 0.38 0.07 0.00 -0.04 3.23 3.64 3hpgA1 TRP 63 HB3 0.24 -0.02 -0.14 -0.04 3.23 3.26 3hpgA1 TRP 63 HD1 0.27 0.15 -0.28 -0.04 7.22 7.32 3hpgA1 TRP 63 HE1 0.05 0.01 -0.17 -0.04 10.20 10.05 3hpgA1 TRP 63 HE3 0.22 -0.06 -0.41 -0.04 7.59 7.29 3hpgA1 TRP 63 HZ2 -0.73 0.02 -0.10 -0.04 7.44 6.60 3hpgA1 TRP 63 HZ3 -0.14 0.05 -0.27 -0.04 7.13 6.73 3hpgA1 TRP 63 HH2 -1.59 0.02 -0.19 -0.04 7.19 5.39 3hpgA1 GLN 64 H 0.15 0.62 0.37 -0.55 8.47 9.06 3hpgA1 GLN 64 HA -0.08 0.19 1.05 -0.75 4.36 4.77 3hpgA1 GLN 64 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 3hpgA1 GLN 64 HB3 0.02 -0.03 0.07 -0.04 2.02 2.05 3hpgA1 GLN 64 HG2 -0.07 0.22 0.05 -0.04 2.40 2.56 3hpgA1 GLN 64 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.30 3hpgA1 GLN 64 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.79 3hpgA1 GLN 64 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.56 3hpgA1 VAL 65 H -0.34 0.64 0.34 -0.55 8.24 8.33 3hpgA1 VAL 65 HA -0.54 0.23 1.06 -0.75 4.13 4.14 3hpgA1 VAL 65 HB -1.21 -0.09 -0.13 -0.04 2.12 0.65 3hpgA1 VAL 65 HG13 -1.95 -0.01 -0.15 -0.04 0.97 -1.18 3hpgA1 VAL 65 HG23 -0.77 0.05 -0.09 -0.04 0.95 0.09 3hpgA1 ASP 66 H -0.33 0.58 0.24 -0.55 8.40 8.34 3hpgA1 ASP 66 HA -0.01 0.03 0.64 -0.75 4.63 4.53 3hpgA1 ASP 66 HB2 0.02 0.03 -0.18 -0.04 2.71 2.54 3hpgA1 ASP 66 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 3hpgA1 TYR 67 H 0.19 0.12 0.17 -0.55 8.29 8.22 3hpgA1 TYR 67 HA -0.06 0.23 1.00 -0.75 4.56 4.97 3hpgA1 TYR 67 HB2 -0.07 -0.04 0.14 -0.04 3.06 3.05 3hpgA1 TYR 67 HB3 -0.19 0.01 -0.05 -0.04 2.98 2.72 3hpgA1 TYR 67 HD2 -0.21 0.01 -0.11 -0.04 7.15 6.80 3hpgA1 TYR 67 HE2 -0.36 -0.02 -0.15 -0.04 6.85 6.29 3hpgA1 THR 68 H 0.05 0.82 0.36 -0.55 8.28 8.97 3hpgA1 THR 68 HA 0.16 0.14 0.86 -0.75 4.39 4.80 3hpgA1 THR 68 HB 0.34 -0.01 -0.16 -0.04 4.32 4.45 3hpgA1 THR 68 HG23 0.15 0.03 -0.15 -0.04 1.22 1.21 3hpgA1 HIS 69 H 0.38 0.18 0.15 -0.55 8.41 8.57 3hpgA1 HIS 69 HA 0.08 0.21 0.96 -0.75 4.63 5.14 3hpgA1 HIS 69 HB2 0.02 0.02 0.08 -0.04 3.26 3.35 3hpgA1 HIS 69 HB3 0.01 -0.05 0.01 -0.04 3.20 3.12 3hpgA1 HIS 69 HD2 -0.03 -0.00 -0.08 -0.04 6.97 6.81 3hpgA1 HIS 69 HE1 -0.02 0.04 -0.10 -0.04 7.75 7.62 3hpgA1 TYR 70 H 0.18 0.66 0.13 -0.55 8.29 8.71 3hpgA1 TYR 70 HA 0.08 0.13 0.68 -0.75 4.56 4.69 3hpgA1 TYR 70 HB2 0.12 0.03 -0.11 -0.04 3.06 3.06 3hpgA1 TYR 70 HB3 0.13 0.02 0.08 -0.04 2.98 3.17 3hpgA1 TYR 70 HD2 0.10 0.00 -0.03 -0.04 7.15 7.18 3hpgA1 TYR 70 HE2 0.13 0.03 -0.05 -0.04 6.85 6.92 3hpgA1 GLU 71 H -0.10 0.11 -0.01 -0.55 8.60 8.05 3hpgA1 GLU 71 HA -0.13 0.01 0.31 -0.75 4.29 3.72 3hpgA1 GLU 71 HB2 -0.60 -0.02 -0.20 -0.04 2.09 1.22 3hpgA1 GLU 71 HB3 -0.12 0.24 -0.29 -0.04 1.99 1.78 3hpgA1 GLU 71 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 3hpgA1 GLU 71 HG3 -0.11 -0.02 -0.01 -0.04 2.34 2.15 3hpgA1 ASP 72 H -0.02 0.00 0.01 -0.55 8.40 7.85 3hpgA1 ASP 72 HA -0.01 -0.06 0.29 -0.75 4.63 4.10 3hpgA1 ASP 72 HB2 -0.03 0.20 -0.05 -0.04 2.71 2.78 3hpgA1 ASP 72 HB3 -0.03 -0.00 0.21 -0.04 2.70 2.84 3hpgA1 LYS 73 H 0.01 -0.02 -0.35 -0.55 8.42 7.51 3hpgA1 LYS 73 HA -0.12 0.07 0.52 -0.75 4.32 4.04 3hpgA1 LYS 73 HB2 -0.10 0.42 -0.10 -0.04 1.87 2.05 3hpgA1 LYS 73 HB3 -0.28 -0.09 -0.09 -0.04 1.79 1.28 3hpgA1 LYS 73 HG2 -0.75 -0.10 0.03 -0.04 1.46 0.60 3hpgA1 LYS 73 HG3 -0.28 0.11 0.18 -0.04 1.46 1.43 3hpgA1 LYS 73 HD2 -0.28 0.14 -0.02 -0.04 1.69 1.49 3hpgA1 LYS 73 HD3 -1.73 -0.12 -0.00 -0.04 1.68 -0.22 3hpgA1 LYS 73 HE2 -0.22 -0.11 0.06 -0.04 2.99 2.67 3hpgA1 LYS 73 HE3 -0.14 0.14 0.06 -0.04 2.99 3.01 3hpgA1 ILE 74 H -0.05 0.28 0.10 -0.55 8.25 8.03 3hpgA1 ILE 74 HA -0.07 0.17 0.91 -0.75 4.18 4.43 3hpgA1 ILE 74 HB -0.02 0.14 -0.10 -0.04 1.89 1.87 3hpgA1 ILE 74 HG12 -0.19 0.01 -0.13 -0.04 1.49 1.14 3hpgA1 ILE 74 HG13 -0.03 -0.03 -0.20 -0.04 1.21 0.90 3hpgA1 ILE 74 HG23 -0.04 -0.05 -0.31 -0.04 0.93 0.49 3hpgA1 ILE 74 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 3hpgA1 ILE 75 H -0.01 0.57 0.30 -0.55 8.25 8.55 3hpgA1 ILE 75 HA 0.06 0.18 1.05 -0.75 4.18 4.72 3hpgA1 ILE 75 HB 0.08 0.05 0.06 -0.04 1.89 2.03 3hpgA1 ILE 75 HG12 0.22 0.01 -0.30 -0.04 1.49 1.37 3hpgA1 ILE 75 HG13 0.14 -0.03 -0.46 -0.04 1.21 0.82 3hpgA1 ILE 75 HG23 0.02 -0.00 -0.32 -0.04 0.93 0.59 3hpgA1 ILE 75 HD13 0.23 0.01 -0.20 -0.04 0.88 0.88 3hpgA1 LEU 76 H 0.00 0.53 0.30 -0.55 8.37 8.66 3hpgA1 LEU 76 HA -0.32 0.10 0.88 -0.75 4.35 4.26 3hpgA1 LEU 76 HB2 -0.10 -0.09 0.05 -0.04 1.64 1.46 3hpgA1 LEU 76 HB3 -0.04 0.01 0.18 -0.04 1.64 1.74 3hpgA1 LEU 76 HG -0.75 0.06 -0.19 -0.04 1.64 0.72 3hpgA1 LEU 76 HD13 -0.87 -0.00 -0.13 -0.04 0.93 -0.11 3hpgA1 LEU 76 HD23 0.20 0.00 -0.12 -0.04 0.89 0.94 3hpgA1 VAL 77 H -0.25 0.75 0.34 -0.55 8.24 8.53 3hpgA1 VAL 77 HA -0.07 0.23 1.06 -0.75 4.13 4.60 3hpgA1 VAL 77 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 3hpgA1 VAL 77 HG13 -0.27 -0.00 -0.33 -0.04 0.97 0.33 3hpgA1 VAL 77 HG23 -0.05 0.00 -0.29 -0.04 0.95 0.57 3hpgA1 TRP 78 H 0.27 0.72 0.33 -0.55 7.97 8.74 3hpgA1 TRP 78 HA -0.04 0.22 0.89 -0.75 4.62 4.94 3hpgA1 TRP 78 HB2 0.15 -0.03 0.14 -0.04 3.23 3.45 3hpgA1 TRP 78 HB3 -0.03 -0.02 -0.03 -0.04 3.23 3.11 3hpgA1 TRP 78 HD1 -0.22 0.27 -0.01 -0.04 7.22 7.23 3hpgA1 TRP 78 HE1 -0.16 -0.04 -0.16 -0.04 10.20 9.80 3hpgA1 TRP 78 HE3 -1.18 0.01 -0.20 -0.04 7.59 6.18 3hpgA1 TRP 78 HZ2 -0.40 -0.04 -0.30 -0.04 7.44 6.66 3hpgA1 TRP 78 HZ3 -1.80 0.04 -0.17 -0.04 7.13 5.16 3hpgA1 TRP 78 HH2 -0.77 0.01 -0.14 -0.04 7.19 6.25 3hpgA1 VAL 79 H 0.33 0.62 0.34 -0.55 8.24 8.98 3hpgA1 VAL 79 HA 0.15 0.30 1.03 -0.75 4.13 4.86 3hpgA1 VAL 79 HB 0.04 -0.11 0.07 -0.04 2.12 2.08 3hpgA1 VAL 79 HG13 -0.05 0.04 -0.27 -0.04 0.97 0.65 3hpgA1 VAL 79 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 3hpgA1 GLU 80 H -0.72 0.60 0.14 -0.55 8.60 8.08 3hpgA1 GLU 80 HA -1.09 0.15 0.63 -0.75 4.29 3.23 3hpgA1 GLU 80 HB2 -2.08 0.11 0.13 -0.04 2.09 0.21 3hpgA1 GLU 80 HB3 -0.62 -0.27 0.25 -0.04 1.99 1.30 3hpgA1 GLU 80 HG2 -1.53 0.10 -0.09 -0.04 2.34 0.78 3hpgA1 GLU 80 HG3 -0.73 0.06 -0.00 -0.04 2.34 1.63 3hpgA1 THR 81 H -0.18 0.66 0.46 -0.55 8.28 8.67 3hpgA1 THR 81 HA -0.06 0.03 0.19 -0.75 4.39 3.80 3hpgA1 THR 81 HB 0.06 -0.01 0.11 -0.04 4.32 4.43 3hpgA1 THR 81 HG23 0.07 -0.02 0.00 -0.04 1.22 1.23 3hpgA1 ASN 82 H -0.13 -0.07 -0.36 -0.55 8.53 7.42 3hpgA1 ASN 82 HA -0.02 0.31 1.07 -0.75 4.76 5.37 3hpgA1 ASN 82 HB2 -0.01 0.39 -0.04 -0.04 2.88 3.18 3hpgA1 ASN 82 HB3 -0.03 -0.16 -0.02 -0.04 2.79 2.54 3hpgA1 ASN 82 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.90 3hpgA1 ASN 82 HD22 0.00 0.31 -0.09 -0.04 7.74 7.92 3hpgA1 SER 83 H -0.10 -0.03 0.06 -0.55 8.46 7.84 3hpgA1 SER 83 HA 0.00 0.23 0.84 -0.75 4.49 4.81 3hpgA1 SER 83 HB2 0.08 0.13 0.14 -0.04 3.95 4.25 3hpgA1 SER 83 HB3 0.08 0.01 -0.06 -0.04 3.93 3.93 3hpgA1 GLY 84 H -0.13 0.43 0.21 -0.55 8.43 8.40 3hpgA1 GLY 84 HA2 -0.08 0.05 0.25 -0.51 4.01 3.72 3hpgA1 GLY 84 HA3 -0.04 0.10 0.46 -0.51 4.01 4.01 3hpgA1 LEU 85 H -0.15 -0.10 -0.23 -0.55 8.37 7.34 3hpgA1 LEU 85 HA -0.05 0.11 0.43 -0.75 4.35 4.09 3hpgA1 LEU 85 HB2 -0.12 0.07 -0.01 -0.04 1.64 1.54 3hpgA1 LEU 85 HB3 -0.44 -0.13 0.07 -0.04 1.64 1.09 3hpgA1 LEU 85 HG -0.07 0.07 -0.24 -0.04 1.64 1.36 3hpgA1 LEU 85 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 3hpgA1 LEU 85 HD23 -0.54 -0.01 -0.08 -0.04 0.89 0.22 3hpgA1 ILE 86 H 0.03 0.22 0.17 -0.55 8.25 8.12 3hpgA1 ILE 86 HA 0.15 0.24 1.09 -0.75 4.18 4.90 3hpgA1 ILE 86 HB 0.01 0.02 -0.06 -0.04 1.89 1.83 3hpgA1 ILE 86 HG12 0.05 -0.06 -0.36 -0.04 1.49 1.07 3hpgA1 ILE 86 HG13 0.02 0.00 -0.21 -0.04 1.21 0.98 3hpgA1 ILE 86 HG23 -0.00 0.08 0.01 -0.04 0.93 0.97 3hpgA1 ILE 86 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 3hpgA1 TYR 87 H 0.40 0.73 0.26 -0.55 8.29 9.13 3hpgA1 TYR 87 HA 0.16 0.15 0.92 -0.75 4.56 5.03 3hpgA1 TYR 87 HB2 0.14 0.02 -0.11 -0.04 3.06 3.06 3hpgA1 TYR 87 HB3 0.14 -0.06 0.10 -0.04 2.98 3.12 3hpgA1 TYR 87 HD2 -0.12 -0.02 -0.03 -0.04 7.15 6.95 3hpgA1 TYR 87 HE2 -0.03 -0.00 -0.11 -0.04 6.85 6.67 3hpgA1 ALA 88 H -0.06 0.27 0.16 -0.55 8.40 8.22 3hpgA1 ALA 88 HA -0.09 0.41 1.16 -0.75 4.34 5.07 3hpgA1 ALA 88 HB3 -0.05 -0.01 -0.12 -0.04 1.41 1.19 3hpgA1 GLU 89 H -0.08 0.49 0.31 -0.55 8.60 8.78 3hpgA1 GLU 89 HA -0.05 0.14 0.71 -0.75 4.29 4.33 3hpgA1 GLU 89 HB2 -0.23 0.04 -0.23 -0.04 2.09 1.64 3hpgA1 GLU 89 HB3 -0.01 -0.06 -0.05 -0.04 1.99 1.84 3hpgA1 GLU 89 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 3hpgA1 GLU 89 HG3 0.01 -0.06 0.15 -0.04 2.34 2.40 3hpgA1 ARG 90 H 0.06 0.14 0.13 -0.55 8.46 8.25 3hpgA1 ARG 90 HA 0.11 0.18 0.85 -0.75 4.34 4.72 3hpgA1 ARG 90 HB2 0.30 -0.04 0.06 -0.04 1.90 2.18 3hpgA1 ARG 90 HB3 0.13 -0.06 0.15 -0.04 1.80 1.98 3hpgA1 ARG 90 HG2 0.04 0.27 -0.08 -0.04 1.67 1.86 3hpgA1 ARG 90 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 3hpgA1 ARG 90 HD2 0.08 -0.10 -0.00 -0.04 3.22 3.15 3hpgA1 ARG 90 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 3hpgA1 VAL 91 H 0.07 0.45 0.26 -0.55 8.24 8.47 3hpgA1 VAL 91 HA 0.08 0.13 0.66 -0.75 4.13 4.25 3hpgA1 VAL 91 HB 0.15 -0.02 -0.15 -0.04 2.12 2.05 3hpgA1 VAL 91 HG13 0.16 -0.05 -0.14 -0.04 0.97 0.90 3hpgA1 VAL 91 HG23 0.14 0.02 -0.13 -0.04 0.95 0.94 3hpgA1 LYS 92 H 0.06 0.09 0.16 -0.55 8.42 8.18 3hpgA1 LYS 92 HA 0.01 0.19 0.77 -0.75 4.32 4.53 3hpgA1 LYS 92 HB2 0.03 -0.06 0.18 -0.04 1.87 1.98 3hpgA1 LYS 92 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.76 3hpgA1 LYS 92 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 3hpgA1 LYS 92 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3hpgA1 LYS 92 HD2 0.03 -0.09 -0.22 -0.04 1.69 1.37 3hpgA1 LYS 92 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 3hpgA1 LYS 92 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 3hpgA1 LYS 92 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3hpgA1 GLY 93 H 0.03 0.18 0.15 -0.55 8.43 8.24 3hpgA1 GLY 93 HA2 -0.06 0.17 0.39 -0.51 4.01 4.00 3hpgA1 GLY 93 HA3 -0.04 0.06 0.32 -0.51 4.01 3.84 3hpgA1 GLU 94 H -0.23 0.23 0.05 -0.55 8.60 8.10 3hpgA1 GLU 94 HA -0.62 0.16 0.40 -0.75 4.29 3.48 3hpgA1 GLU 94 HB2 -0.47 0.02 0.11 -0.04 2.09 1.71 3hpgA1 GLU 94 HB3 -1.38 0.00 0.14 -0.04 1.99 0.71 3hpgA1 GLU 94 HG2 -0.90 0.02 -0.09 -0.04 2.34 1.33 3hpgA1 GLU 94 HG3 -0.35 -0.02 0.04 -0.04 2.34 1.97 3hpgA1 THR 95 H -0.05 0.17 -0.78 -0.55 8.28 7.07 3hpgA1 THR 95 HA -0.06 0.14 0.52 -0.75 4.39 4.24 3hpgA1 THR 95 HB -0.00 0.05 0.12 -0.04 4.32 4.45 3hpgA1 THR 95 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 3hpgA1 GLY 96 H 0.01 0.21 0.18 -0.55 8.43 8.28 3hpgA1 GLY 96 HA2 0.16 0.14 0.49 -0.51 4.01 4.28 3hpgA1 GLY 96 HA3 0.08 0.12 0.35 -0.51 4.01 4.06 3hpgA1 GLN 97 H 0.07 0.01 -0.15 -0.55 8.47 7.86 3hpgA1 GLN 97 HA 0.08 0.18 0.50 -0.75 4.36 4.36 3hpgA1 GLN 97 HB2 0.04 0.04 0.05 -0.04 2.15 2.24 3hpgA1 GLN 97 HB3 0.04 -0.08 0.05 -0.04 2.02 1.99 3hpgA1 GLN 97 HG2 0.04 0.02 -0.31 -0.04 2.40 2.11 3hpgA1 GLN 97 HG3 0.04 0.05 0.00 -0.04 2.39 2.44 3hpgA1 GLN 97 HE21 0.01 0.04 -0.02 -0.04 6.97 6.97 3hpgA1 GLN 97 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3hpgA1 GLU 98 H 0.10 -0.01 -0.22 -0.55 8.60 7.92 3hpgA1 GLU 98 HA 0.08 0.13 0.54 -0.75 4.29 4.29 3hpgA1 GLU 98 HB2 0.07 -0.01 0.11 -0.04 2.09 2.23 3hpgA1 GLU 98 HB3 0.12 0.06 0.15 -0.04 1.99 2.28 3hpgA1 GLU 98 HG2 0.18 0.10 -0.04 -0.04 2.34 2.54 3hpgA1 GLU 98 HG3 0.13 -0.00 -0.14 -0.04 2.34 2.29 3hpgA1 PHE 99 H 0.30 0.46 -0.15 -0.55 8.34 8.40 3hpgA1 PHE 99 HA 0.15 0.02 0.31 -0.75 4.62 4.35 3hpgA1 PHE 99 HB2 0.23 -0.01 -0.00 -0.04 3.15 3.33 3hpgA1 PHE 99 HB3 0.15 0.04 0.07 -0.04 3.06 3.27 3hpgA1 PHE 99 HD2 0.07 0.02 -0.15 -0.04 7.28 7.18 3hpgA1 PHE 99 HE2 -0.29 0.05 -0.18 -0.04 7.38 6.93 3hpgA1 PHE 99 HZ -0.22 0.06 -0.17 -0.04 7.32 6.95 3hpgA1 ARG 100 H 0.20 0.44 -0.31 -0.55 8.46 8.24 3hpgA1 ARG 100 HA -0.09 0.06 0.37 -0.75 4.34 3.92 3hpgA1 ARG 100 HB2 0.09 0.04 0.14 -0.04 1.90 2.13 3hpgA1 ARG 100 HB3 0.03 0.02 -0.07 -0.04 1.80 1.75 3hpgA1 ARG 100 HG2 0.09 0.04 0.01 -0.04 1.67 1.77 3hpgA1 ARG 100 HG3 0.20 0.01 0.02 -0.04 1.67 1.86 3hpgA1 ARG 100 HD2 0.06 0.00 -0.08 -0.04 3.22 3.16 3hpgA1 ARG 100 HD3 0.07 0.12 -0.31 -0.04 3.22 3.06 3hpgA1 VAL 101 H 0.05 0.32 -0.31 -0.55 8.24 7.75 3hpgA1 VAL 101 HA 0.02 0.07 0.50 -0.75 4.13 3.97 3hpgA1 VAL 101 HB 0.05 0.05 0.19 -0.04 2.12 2.37 3hpgA1 VAL 101 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3hpgA1 VAL 101 HG23 0.03 0.02 0.04 -0.04 0.95 0.99 3hpgA1 GLN 102 H 0.06 0.59 -0.02 -0.55 8.47 8.56 3hpgA1 GLN 102 HA 0.12 -0.01 0.41 -0.75 4.36 4.13 3hpgA1 GLN 102 HB2 0.12 0.07 0.12 -0.04 2.15 2.42 3hpgA1 GLN 102 HB3 0.29 -0.02 -0.07 -0.04 2.02 2.18 3hpgA1 GLN 102 HG2 0.13 0.01 -0.04 -0.04 2.40 2.46 3hpgA1 GLN 102 HG3 0.16 -0.08 -0.09 -0.04 2.39 2.34 3hpgA1 GLN 102 HE21 0.09 0.03 -0.06 -0.04 6.97 6.98 3hpgA1 GLN 102 HE22 0.09 -0.04 -0.05 -0.04 7.69 7.64 3hpgA1 THR 103 H -0.13 0.53 -0.34 -0.55 8.28 7.79 3hpgA1 THR 103 HA 0.05 0.00 0.33 -0.75 4.39 4.02 3hpgA1 THR 103 HB 0.12 -0.03 -0.02 -0.04 4.32 4.35 3hpgA1 THR 103 HG23 -0.92 0.00 -0.08 -0.04 1.22 0.18 3hpgA1 MET 104 H 0.03 0.38 -0.22 -0.55 8.47 8.11 3hpgA1 MET 104 HA 0.05 0.09 0.52 -0.75 4.52 4.43 3hpgA1 MET 104 HB2 0.02 0.12 0.18 -0.04 2.15 2.42 3hpgA1 MET 104 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 3hpgA1 MET 104 HG2 0.00 0.14 0.09 -0.04 2.63 2.83 3hpgA1 MET 104 HG3 -0.01 -0.07 0.03 -0.04 2.56 2.47 3hpgA1 MET 104 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 3hpgA1 LYS 105 H 0.05 0.39 -0.08 -0.55 8.42 8.22 3hpgA1 LYS 105 HA -0.03 0.05 0.39 -0.75 4.32 3.98 3hpgA1 LYS 105 HB2 0.11 0.09 0.07 -0.04 1.87 2.10 3hpgA1 LYS 105 HB3 0.06 -0.03 0.02 -0.04 1.79 1.79 3hpgA1 LYS 105 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 3hpgA1 LYS 105 HG3 0.04 0.13 0.05 -0.04 1.46 1.64 3hpgA1 LYS 105 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 3hpgA1 LYS 105 HD3 0.09 -0.03 -0.04 -0.04 1.68 1.66 3hpgA1 LYS 105 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 3hpgA1 LYS 105 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 3hpgA1 TRP 106 H 0.09 0.39 -0.35 -0.55 7.97 7.55 3hpgA1 TRP 106 HA -0.53 -0.02 0.49 -0.75 4.62 3.81 3hpgA1 TRP 106 HB2 -0.94 -0.07 -0.00 -0.04 3.23 2.18 3hpgA1 TRP 106 HB3 -0.77 0.08 0.12 -0.04 3.23 2.62 3hpgA1 TRP 106 HD1 -1.26 -0.04 -0.07 -0.04 7.22 5.81 3hpgA1 TRP 106 HE1 -3.07 -0.08 -0.16 -0.04 10.20 6.85 3hpgA1 TRP 106 HE3 -0.41 0.18 0.01 -0.04 7.59 7.33 3hpgA1 TRP 106 HZ2 -0.60 -0.06 -0.14 -0.04 7.44 6.60 3hpgA1 TRP 106 HZ3 0.01 0.02 -0.16 -0.04 7.13 6.96 3hpgA1 TRP 106 HH2 0.01 0.02 -0.26 -0.04 7.19 6.92 3hpgA1 TYR 107 H 0.00 0.64 -0.03 -0.55 8.29 8.36 3hpgA1 TYR 107 HA -0.94 0.02 0.36 -0.75 4.56 3.25 3hpgA1 TYR 107 HB2 -0.18 -0.01 0.12 -0.04 3.06 2.94 3hpgA1 TYR 107 HB3 -0.16 0.01 0.09 -0.04 2.98 2.88 3hpgA1 TYR 107 HD2 -0.23 -0.07 -0.16 -0.04 7.15 6.65 3hpgA1 TYR 107 HE2 -0.11 0.04 -0.05 -0.04 6.85 6.69 3hpgA1 ALA 108 H -0.17 0.20 -0.56 -0.55 8.40 7.33 3hpgA1 ALA 108 HA -0.13 0.08 0.53 -0.75 4.34 4.06 3hpgA1 ALA 108 HB3 -0.10 -0.03 0.05 -0.04 1.41 1.28 3hpgA1 MET 109 H -0.53 0.25 -0.16 -0.55 8.47 7.48 3hpgA1 MET 109 HA -0.48 0.01 0.33 -0.75 4.52 3.63 3hpgA1 MET 109 HB2 -1.35 -0.00 0.16 -0.04 2.15 0.92 3hpgA1 MET 109 HB3 -1.18 -0.10 -0.02 -0.04 2.03 0.70 3hpgA1 MET 109 HG2 -0.39 0.31 0.13 -0.04 2.63 2.63 3hpgA1 MET 109 HG3 -0.48 -0.12 0.01 -0.04 2.56 1.94 3hpgA1 MET 109 HE3 -0.31 -0.02 -0.00 -0.04 2.10 1.73 3hpgA1 PHE 110 H -0.96 0.32 0.08 -0.55 8.34 7.22 3hpgA1 PHE 110 HA -0.04 0.09 0.67 -0.75 4.62 4.58 3hpgA1 PHE 110 HB2 -0.63 0.03 -0.10 -0.04 3.15 2.40 3hpgA1 PHE 110 HB3 0.27 -0.09 0.03 -0.04 3.06 3.23 3hpgA1 PHE 110 HD2 -0.84 0.10 -0.03 -0.04 7.28 6.47 3hpgA1 PHE 110 HE2 -0.77 -0.02 -0.08 -0.04 7.38 6.46 3hpgA1 PHE 110 HZ -0.49 -0.02 -0.09 -0.04 7.32 6.67 3hpgA1 ALA 111 H 0.04 0.05 -0.05 -0.55 8.40 7.89 3hpgA1 ALA 111 HA -0.77 0.49 1.09 -0.75 4.34 4.40 3hpgA1 ALA 111 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.15 3hpgA1 PRO 112 HA 0.11 -0.07 0.19 -0.51 4.44 4.16 3hpgA1 PRO 112 HB2 -0.23 0.03 -0.20 -0.04 2.28 1.84 3hpgA1 PRO 112 HB3 -0.50 -0.10 -0.07 -0.04 2.02 1.32 3hpgA1 PRO 112 HG2 -1.80 0.00 -0.11 -0.04 2.03 0.08 3hpgA1 PRO 112 HG3 -2.37 -0.02 -0.20 -0.04 2.03 -0.60 3hpgA1 PRO 112 HD2 -1.35 0.16 0.03 -0.04 3.68 2.48 3hpgA1 PRO 112 HD3 -1.23 0.59 0.10 -0.04 3.65 3.07 3hpgA1 LYS 113 H 0.21 0.52 0.42 -0.55 8.42 9.02 3hpgA1 LYS 113 HA 0.11 0.30 1.01 -0.75 4.32 4.98 3hpgA1 LYS 113 HB2 0.15 0.07 0.17 -0.04 1.87 2.22 3hpgA1 LYS 113 HB3 0.11 -0.07 0.11 -0.04 1.79 1.89 3hpgA1 SER 114 H 0.34 0.35 0.39 -0.55 8.46 8.99 3hpgA1 SER 114 HA 0.28 0.06 0.89 -0.75 4.49 4.97 3hpgA1 SER 114 HB2 0.52 0.02 0.06 -0.04 3.95 4.51 3hpgA1 SER 114 HB3 0.25 0.03 -0.02 -0.04 3.93 4.15 3hpgA1 LEU 115 H 0.27 0.72 0.27 -0.55 8.37 9.09 3hpgA1 LEU 115 HA 0.00 0.25 1.00 -0.75 4.35 4.85 3hpgA1 LEU 115 HB2 0.23 0.02 -0.38 -0.04 1.64 1.47 3hpgA1 LEU 115 HB3 -0.12 -0.05 -0.09 -0.04 1.64 1.34 3hpgA1 LEU 115 HG -0.46 0.04 -0.22 -0.04 1.64 0.96 3hpgA1 LEU 115 HD13 -0.03 0.06 -0.13 -0.04 0.93 0.79 3hpgA1 LEU 115 HD23 -0.36 -0.01 -0.18 -0.04 0.89 0.29 3hpgA1 GLN 116 H -0.13 0.52 0.48 -0.55 8.47 8.80 3hpgA1 GLN 116 HA 0.13 0.27 1.05 -0.75 4.36 5.05 3hpgA1 GLN 116 HB2 -0.01 0.01 0.21 -0.04 2.15 2.32 3hpgA1 GLN 116 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 3hpgA1 GLN 116 HG2 0.17 0.00 0.03 -0.04 2.40 2.56 3hpgA1 GLN 116 HG3 0.42 0.04 -0.11 -0.04 2.39 2.69 3hpgA1 GLN 116 HE21 0.16 -0.02 -0.06 -0.04 6.97 7.01 3hpgA1 GLN 116 HE22 0.21 0.04 -0.07 -0.04 7.69 7.83 3hpgA1 SER 117 H 0.07 0.47 0.32 -0.55 8.46 8.77 3hpgA1 SER 117 HA -0.13 0.05 0.42 -0.75 4.49 4.07 3hpgA1 SER 117 HB2 -0.83 -0.03 0.23 -0.04 3.95 3.28 3hpgA1 SER 117 HB3 -0.56 0.06 -0.13 -0.04 3.93 3.27 3hpgA1 ASP 118 H 0.07 0.13 0.20 -0.55 8.40 8.25 3hpgA1 ASP 118 HA 0.06 0.13 0.58 -0.75 4.63 4.65 3hpgA1 ASP 118 HB2 0.06 -0.04 0.17 -0.04 2.71 2.86 3hpgA1 ASP 118 HB3 0.06 0.07 0.16 -0.04 2.70 2.94 3hpgA1 ASN 119 H 0.05 0.16 0.14 -0.55 8.53 8.32 3hpgA1 ASN 119 HA 0.06 0.18 0.35 -0.75 4.76 4.60 3hpgA1 ASN 119 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 3hpgA1 ASN 119 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 3hpgA1 ASN 119 HD21 0.02 0.07 0.04 -0.04 7.03 7.11 3hpgA1 ASN 119 HD22 0.01 -0.02 0.05 -0.04 7.74 7.75 3hpgA1 GLY 120 H 0.12 0.09 -1.06 -0.55 8.43 7.04 3hpgA1 GLY 120 HA2 -0.11 0.08 0.32 -0.51 4.01 3.80 3hpgA1 GLY 120 HA3 -0.26 -0.02 0.22 -0.51 4.01 3.44 3hpgA1 PRO 121 HA -0.08 0.16 0.39 -0.51 4.44 4.40 3hpgA1 PRO 121 HB2 -0.14 -0.03 0.13 -0.04 2.28 2.20 3hpgA1 PRO 121 HB3 -0.08 0.07 0.11 -0.04 2.02 2.07 3hpgA1 PRO 121 HG2 -0.14 0.05 0.11 -0.04 2.03 2.02 3hpgA1 PRO 121 HG3 -0.10 0.11 0.12 -0.04 2.03 2.12 3hpgA1 PRO 121 HD2 -0.28 0.06 0.20 -0.04 3.68 3.62 3hpgA1 PRO 121 HD3 -0.15 0.14 0.24 -0.04 3.65 3.83 3hpgA1 ALA 122 H -0.32 0.21 -0.01 -0.55 8.40 7.72 3hpgA1 ALA 122 HA -0.05 -0.09 0.38 -0.75 4.34 3.83 3hpgA1 ALA 122 HB3 -0.26 0.05 -0.13 -0.04 1.41 1.02 3hpgA1 PHE 123 H -0.45 0.05 -0.62 -0.55 8.34 6.76 3hpgA1 PHE 123 HA -0.13 0.09 0.26 -0.75 4.62 4.08 3hpgA1 PHE 123 HB2 -0.07 0.17 -0.07 -0.04 3.15 3.13 3hpgA1 PHE 123 HB3 0.07 0.07 -0.11 -0.04 3.06 3.05 3hpgA1 PHE 123 HD2 -0.73 0.11 -0.17 -0.04 7.28 6.44 3hpgA1 PHE 123 HE2 -0.73 -0.03 -0.08 -0.04 7.38 6.49 3hpgA1 PHE 123 HZ -0.50 -0.08 -0.24 -0.04 7.32 6.46 3hpgA1 VAL 124 H 0.02 0.33 -0.15 -0.55 8.24 7.88 3hpgA1 VAL 124 HA -0.00 0.16 0.56 -0.75 4.13 4.09 3hpgA1 VAL 124 HB -0.01 0.03 0.02 -0.04 2.12 2.12 3hpgA1 VAL 124 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 3hpgA1 VAL 124 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 3hpgA1 ALA 125 H 0.03 0.42 -0.11 -0.55 8.40 8.19 3hpgA1 ALA 125 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 3hpgA1 ALA 125 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3hpgA1 GLU 126 H 0.03 0.10 0.19 -0.55 8.60 8.38 3hpgA1 GLU 126 HA 0.04 0.24 0.46 -0.75 4.29 4.27 3hpgA1 GLU 126 HB2 0.02 0.02 0.16 -0.04 2.09 2.26 3hpgA1 GLU 126 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 3hpgA1 GLU 126 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 3hpgA1 GLU 126 HG3 0.03 0.07 0.07 -0.04 2.34 2.46 3hpgA1 SER 127 H 0.05 0.03 -0.07 -0.55 8.46 7.92 3hpgA1 SER 127 HA 0.04 0.13 0.35 -0.75 4.49 4.25 3hpgA1 SER 127 HB2 0.06 0.01 -0.07 -0.04 3.95 3.91 3hpgA1 SER 127 HB3 0.03 0.08 0.03 -0.04 3.93 4.03 3hpgA1 THR 128 H 0.11 0.03 -0.42 -0.55 8.28 7.45 3hpgA1 THR 128 HA 0.18 0.03 0.40 -0.75 4.39 4.25 3hpgA1 THR 128 HB 0.19 0.13 -0.08 -0.04 4.32 4.53 3hpgA1 THR 128 HG23 0.49 0.01 -0.14 -0.04 1.22 1.54 3hpgA1 GLN 129 H 0.10 0.50 -0.24 -0.55 8.47 8.29 3hpgA1 GLN 129 HA 0.12 0.06 0.37 -0.75 4.36 4.16 3hpgA1 GLN 129 HB2 0.05 0.30 0.12 -0.04 2.15 2.58 3hpgA1 GLN 129 HB3 0.05 0.02 0.08 -0.04 2.02 2.14 3hpgA1 GLN 129 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 3hpgA1 GLN 129 HG3 -0.01 0.04 0.07 -0.04 2.39 2.45 3hpgA1 GLN 129 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 3hpgA1 GLN 129 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 3hpgA1 LEU 130 H 0.08 0.34 -0.37 -0.55 8.37 7.87 3hpgA1 LEU 130 HA 0.08 0.08 0.62 -0.75 4.35 4.37 3hpgA1 LEU 130 HB2 0.05 0.10 0.12 -0.04 1.64 1.87 3hpgA1 LEU 130 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.61 3hpgA1 LEU 130 HG 0.05 0.18 0.03 -0.04 1.64 1.86 3hpgA1 LEU 130 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3hpgA1 LEU 130 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 3hpgA1 LEU 131 H 0.09 0.44 -0.06 -0.55 8.37 8.30 3hpgA1 LEU 131 HA 0.04 0.02 0.51 -0.75 4.35 4.17 3hpgA1 LEU 131 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 3hpgA1 LEU 131 HB3 0.11 0.12 0.17 -0.04 1.64 1.99 3hpgA1 LEU 131 HG 0.08 0.04 -0.26 -0.04 1.64 1.46 3hpgA1 LEU 131 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3hpgA1 LEU 131 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.83 3hpgA1 MET 132 H 0.17 0.46 -0.23 -0.55 8.47 8.32 3hpgA1 MET 132 HA 0.20 0.05 0.40 -0.75 4.52 4.41 3hpgA1 MET 132 HB2 0.22 0.13 0.10 -0.04 2.15 2.55 3hpgA1 MET 132 HB3 0.28 0.03 0.03 -0.04 2.03 2.32 3hpgA1 MET 132 HG2 0.30 0.31 0.02 -0.04 2.63 3.22 3hpgA1 MET 132 HG3 0.54 -0.02 -0.07 -0.04 2.56 2.96 3hpgA1 MET 132 HE3 0.34 0.00 -0.16 -0.04 2.10 2.24 3hpgA1 LYS 133 H 0.13 0.26 -0.25 -0.55 8.42 8.00 3hpgA1 LYS 133 HA 0.09 0.06 0.54 -0.75 4.32 4.25 3hpgA1 LYS 133 HB2 0.10 0.08 0.22 -0.04 1.87 2.22 3hpgA1 LYS 133 HB3 0.07 -0.03 0.02 -0.04 1.79 1.81 3hpgA1 TYR 134 H 0.19 0.57 -0.06 -0.55 8.29 8.43 3hpgA1 TYR 134 HA -0.01 -0.02 0.35 -0.75 4.56 4.13 3hpgA1 TYR 134 HB2 0.00 -0.02 0.13 -0.04 3.06 3.13 3hpgA1 TYR 134 HB3 -0.02 0.11 0.18 -0.04 2.98 3.22 3hpgA1 TYR 134 HD2 -0.05 0.03 -0.09 -0.04 7.15 7.00 3hpgA1 TYR 134 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.71 3hpgA1 LEU 135 H 0.09 0.35 -0.43 -0.55 8.37 7.83 3hpgA1 LEU 135 HA -0.26 0.05 0.42 -0.75 4.35 3.81 3hpgA1 LEU 135 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.56 3hpgA1 LEU 135 HB3 -0.77 0.01 0.03 -0.04 1.64 0.87 3hpgA1 LEU 135 HG 0.06 0.12 0.00 -0.04 1.64 1.78 3hpgA1 LEU 135 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 3hpgA1 LEU 135 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.46 3hpgA1 GLY 136 H 0.02 0.31 -0.44 -0.55 8.43 7.78 3hpgA1 GLY 136 HA2 0.05 -0.03 0.31 -0.51 4.01 3.84 3hpgA1 GLY 136 HA3 0.04 0.04 0.56 -0.51 4.01 4.14 3hpgA1 ILE 137 H 0.13 0.55 0.14 -0.55 8.25 8.52 3hpgA1 ILE 137 HA 0.19 0.48 0.96 -0.75 4.18 5.06 3hpgA1 ILE 137 HB 0.26 -0.12 -0.01 -0.04 1.89 1.98 3hpgA1 ILE 137 HG12 0.27 0.30 -0.64 -0.04 1.49 1.38 3hpgA1 ILE 137 HG13 0.18 -0.05 -0.35 -0.04 1.21 0.94 3hpgA1 ILE 137 HG23 0.36 -0.04 -0.51 -0.04 0.93 0.70 3hpgA1 ILE 137 HD13 0.44 -0.04 -0.23 -0.04 0.88 1.01 3hpgA1 GLU 138 H 0.19 0.55 0.31 -0.55 8.60 9.10 3hpgA1 GLU 138 HA 0.16 0.10 0.69 -0.75 4.29 4.49 3hpgA1 GLU 138 HB2 0.17 0.05 0.25 -0.04 2.09 2.51 3hpgA1 GLU 138 HB3 0.16 -0.06 0.09 -0.04 1.99 2.13 3hpgA1 GLU 138 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 3hpgA1 GLU 138 HG3 0.10 0.08 -0.02 -0.04 2.34 2.46 3hpgA1 HIS 139 H 0.26 0.34 0.12 -0.55 8.41 8.58 3hpgA1 HIS 139 HA 0.15 0.17 0.82 -0.75 4.63 5.02 3hpgA1 HIS 139 HB2 0.18 -0.01 -0.09 -0.04 3.26 3.31 3hpgA1 HIS 139 HB3 0.13 0.01 0.12 -0.04 3.20 3.42 3hpgA1 HIS 139 HD2 0.05 0.32 -0.33 -0.04 6.97 6.97 3hpgA1 HIS 139 HE1 0.05 -0.09 -0.11 -0.04 7.75 7.54 3hpgA1 THR 140 H 0.29 0.54 0.33 -0.55 8.28 8.90 3hpgA1 THR 140 HA 0.08 0.13 0.88 -0.75 4.39 4.73 3hpgA1 THR 140 HB 0.09 -0.02 0.09 -0.04 4.32 4.44 3hpgA1 THR 140 HG23 0.12 0.02 -0.06 -0.04 1.22 1.25 3hpgA1 THR 141 H 0.02 0.17 0.06 -0.55 8.28 7.99 3hpgA1 THR 141 HA 0.07 0.41 0.84 -0.75 4.39 4.95 3hpgA1 THR 141 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 3hpgA1 THR 141 HG23 0.01 0.01 -0.28 -0.04 1.22 0.92 3hpgA1 PRO 147 HA 0.01 -0.06 0.18 -0.51 4.44 4.06 3hpgA1 PRO 147 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 3hpgA1 PRO 147 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3hpgA1 PRO 147 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 3hpgA1 PRO 147 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 3hpgA1 PRO 147 HD2 0.01 0.05 0.06 -0.04 3.68 3.76 3hpgA1 PRO 147 HD3 0.01 0.04 0.08 -0.04 3.65 3.73 3hpgA1 GLN 148 H 0.02 0.14 0.20 -0.55 8.47 8.28 3hpgA1 GLN 148 HA 0.01 0.25 0.94 -0.75 4.36 4.81 3hpgA1 GLN 148 HB2 0.02 0.04 0.02 -0.04 2.15 2.18 3hpgA1 GLN 148 HB3 0.01 0.08 0.10 -0.04 2.02 2.18 3hpgA1 GLN 148 HG2 0.01 -0.11 -0.23 -0.04 2.40 2.04 3hpgA1 GLN 148 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 3hpgA1 GLN 148 HE21 0.01 0.04 -0.01 -0.04 6.97 6.96 3hpgA1 GLN 148 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3hpgA1 SER 149 H 0.02 0.05 0.18 -0.55 8.46 8.17 3hpgA1 SER 149 HA 0.03 0.21 0.70 -0.75 4.49 4.68 3hpgA1 SER 149 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 3hpgA1 SER 149 HB3 0.04 0.09 0.09 -0.04 3.93 4.10 3hpgA1 GLN 150 H 0.02 0.06 -0.08 -0.55 8.47 7.92 3hpgA1 GLN 150 HA 0.01 0.09 0.46 -0.75 4.36 4.17 3hpgA1 GLN 150 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 3hpgA1 GLN 150 HB3 0.01 0.08 -0.03 -0.04 2.02 2.03 3hpgA1 GLN 150 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 3hpgA1 GLN 150 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 3hpgA1 GLN 150 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3hpgA1 GLN 150 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3hpgA1 ALA 151 H 0.02 0.00 -0.80 -0.55 8.40 7.07 3hpgA1 ALA 151 HA 0.02 0.10 0.54 -0.75 4.34 4.24 3hpgA1 ALA 151 HB3 0.02 0.08 0.08 -0.04 1.41 1.54 3hpgA1 LEU 152 H 0.03 0.48 -0.04 -0.55 8.37 8.29 3hpgA1 LEU 152 HA 0.02 0.05 0.35 -0.75 4.35 4.02 3hpgA1 LEU 152 HB2 0.02 0.04 0.13 -0.04 1.64 1.80 3hpgA1 LEU 152 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 3hpgA1 LEU 152 HG 0.02 -0.04 -0.19 -0.04 1.64 1.39 3hpgA1 LEU 152 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 3hpgA1 LEU 152 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 3hpgA1 VAL 153 H 0.05 0.37 -0.44 -0.55 8.24 7.67 3hpgA1 VAL 153 HA 0.14 0.08 0.36 -0.75 4.13 3.96 3hpgA1 VAL 153 HB 0.04 0.10 0.11 -0.04 2.12 2.34 3hpgA1 VAL 153 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 3hpgA1 VAL 153 HG23 0.09 -0.00 -0.05 -0.04 0.95 0.94 3hpgA1 GLU 154 H 0.05 0.42 -0.08 -0.55 8.60 8.45 3hpgA1 GLU 154 HA 0.08 -0.06 0.39 -0.75 4.29 3.94 3hpgA1 GLU 154 HB2 0.02 0.27 0.25 -0.04 2.09 2.60 3hpgA1 GLU 154 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 3hpgA1 GLU 154 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 3hpgA1 GLU 154 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.27 3hpgA1 ARG 155 H 0.05 0.63 -0.26 -0.55 8.46 8.33 3hpgA1 ARG 155 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 3hpgA1 THR 156 H 0.05 0.49 -0.15 -0.55 8.28 8.12 3hpgA1 THR 156 HA -0.01 0.02 0.43 -0.75 4.39 4.08 3hpgA1 THR 156 HB 0.00 0.07 0.18 -0.04 4.32 4.54 3hpgA1 THR 156 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.87 3hpgA1 HIS 157 H 0.19 0.81 -0.01 -0.55 8.41 8.85 3hpgA1 HIS 157 HA 0.03 -0.00 0.38 -0.75 4.63 4.27 3hpgA1 HIS 157 HB2 0.03 0.07 0.00 -0.04 3.26 3.32 3hpgA1 HIS 157 HB3 0.04 -0.06 -0.04 -0.04 3.20 3.10 3hpgA1 HIS 157 HD2 0.03 -0.06 -0.10 -0.04 6.97 6.81 3hpgA1 HIS 157 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.58 3hpgA1 GLN 158 H 0.10 0.70 -0.18 -0.55 8.47 8.55 3hpgA1 GLN 158 HA 0.09 -0.01 0.60 -0.75 4.36 4.28 3hpgA1 THR 159 H 0.03 0.74 0.02 -0.55 8.28 8.53 3hpgA1 THR 159 HA 0.02 -0.03 0.39 -0.75 4.39 4.02 3hpgA1 THR 159 HB -0.00 0.10 0.06 -0.04 4.32 4.44 3hpgA1 THR 159 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 3hpgA1 LEU 160 H 0.00 0.49 -0.37 -0.55 8.37 7.94 3hpgA1 LEU 160 HA -0.03 0.03 0.38 -0.75 4.35 3.97 3hpgA1 LEU 160 HB2 -0.07 0.15 0.03 -0.04 1.64 1.71 3hpgA1 LEU 160 HB3 -0.02 0.04 0.07 -0.04 1.64 1.69 3hpgA1 LEU 160 HG -0.05 -0.04 -0.20 -0.04 1.64 1.30 3hpgA1 LEU 160 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.74 3hpgA1 LEU 160 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.58 3hpgA1 LYS 161 H 0.06 0.51 -0.05 -0.55 8.42 8.38 3hpgA1 LYS 161 HA 0.05 -0.01 0.46 -0.75 4.32 4.06 3hpgA1 LYS 161 HB2 0.12 0.14 0.23 -0.04 1.87 2.32 3hpgA1 LYS 161 HB3 0.20 -0.05 0.01 -0.04 1.79 1.92 3hpgA1 LYS 161 HG2 0.41 -0.06 0.03 -0.04 1.46 1.80 3hpgA1 LYS 161 HG3 0.17 0.01 0.04 -0.04 1.46 1.63 3hpgA1 LYS 161 HD2 0.14 0.03 0.03 -0.04 1.69 1.86 3hpgA1 LYS 161 HD3 0.18 -0.05 0.05 -0.04 1.68 1.82 3hpgA1 LYS 161 HE2 0.21 0.35 0.10 -0.04 2.99 3.61 3hpgA1 LYS 161 HE3 0.20 -0.05 -0.05 -0.04 2.99 3.05 3hpgA1 ASN 162 H 0.06 0.77 -0.05 -0.55 8.53 8.75 3hpgA1 ASN 162 HA 0.07 -0.02 0.40 -0.75 4.76 4.46 3hpgA1 ASN 162 HB2 0.05 0.04 0.09 -0.04 2.88 3.01 3hpgA1 ASN 162 HB3 0.03 0.06 0.10 -0.04 2.79 2.94 3hpgA1 ASN 162 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 3hpgA1 ASN 162 HD22 0.03 0.02 -0.04 -0.04 7.74 7.70 3hpgA1 THR 163 H 0.01 0.67 -0.15 -0.55 8.28 8.26 3hpgA1 THR 163 HA 0.01 0.06 0.54 -0.75 4.39 4.25 3hpgA1 THR 163 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 3hpgA1 THR 163 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 3hpgA1 LEU 164 H -0.04 0.51 -0.25 -0.55 8.37 8.04 3hpgA1 LEU 164 HA -0.13 0.02 0.63 -0.75 4.35 4.12 3hpgA1 LEU 164 HB2 -0.17 0.19 0.23 -0.04 1.64 1.85 3hpgA1 LEU 164 HB3 -0.38 -0.05 -0.08 -0.04 1.64 1.09 3hpgA1 LEU 164 HG -0.22 0.09 -0.06 -0.04 1.64 1.41 3hpgA1 LEU 164 HD13 -0.55 -0.03 -0.09 -0.04 0.93 0.22 3hpgA1 LEU 164 HD23 -0.39 -0.02 -0.11 -0.04 0.89 0.32 3hpgA1 GLU 165 H 0.06 0.59 -0.03 -0.55 8.60 8.66 3hpgA1 GLU 165 HA 0.15 -0.03 0.35 -0.75 4.29 4.00 3hpgA1 GLU 165 HB2 0.14 0.05 0.17 -0.04 2.09 2.41 3hpgA1 GLU 165 HB3 0.08 0.13 0.08 -0.04 1.99 2.24 3hpgA1 GLU 165 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.35 3hpgA1 GLU 165 HG3 0.10 -0.01 0.07 -0.04 2.34 2.46 3hpgA1 LYS 166 H 0.03 0.20 -0.60 -0.55 8.42 7.49 3hpgA1 LYS 166 HA 0.04 0.04 0.40 -0.75 4.32 4.05 3hpgA1 LYS 166 HB2 0.03 0.14 0.09 -0.04 1.87 2.08 3hpgA1 LYS 166 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 3hpgA1 LYS 166 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.38 3hpgA1 LYS 166 HG3 0.03 0.26 0.05 -0.04 1.46 1.77 3hpgA1 LYS 166 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 3hpgA1 LYS 166 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3hpgA1 LYS 166 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3hpgA1 LYS 166 HE3 0.02 0.02 -0.10 -0.04 2.99 2.90 3hpgA1 LEU 167 H 0.03 0.31 -0.19 -0.55 8.37 7.97 3hpgA1 LEU 167 HA 0.12 0.13 0.76 -0.75 4.35 4.61 3hpgA1 LEU 167 HB2 0.00 0.09 0.21 -0.04 1.64 1.89 3hpgA1 LEU 167 HB3 0.20 -0.11 0.03 -0.04 1.64 1.72 3hpgA1 LEU 167 HG 0.03 0.18 0.03 -0.04 1.64 1.84 3hpgA1 LEU 167 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 3hpgA1 LEU 167 HD23 0.13 0.00 -0.15 -0.04 0.89 0.83 3hpgA1 ILE 168 H 0.05 0.67 0.12 -0.55 8.25 8.54 3hpgA1 ILE 168 HA 0.12 -0.06 0.19 -0.75 4.18 3.68 3hpgA1 ILE 168 HB 0.12 -0.04 0.09 -0.04 1.89 2.02 3hpgA1 ILE 168 HG12 0.12 0.14 -0.02 -0.04 1.49 1.68 3hpgA1 ILE 168 HG13 0.14 0.00 -0.25 -0.04 1.21 1.06 3hpgA1 ILE 168 HG23 -0.09 0.06 0.00 -0.04 0.93 0.86 3hpgA1 ILE 168 HD13 0.27 -0.03 -0.08 -0.04 0.88 0.99 3hpgA1 PRO 169 HA 0.05 0.05 0.52 -0.51 4.44 4.55 3hpgA1 PRO 169 HB2 0.02 0.07 -0.11 -0.04 2.28 2.22 3hpgA1 PRO 169 HB3 0.03 -0.04 0.05 -0.04 2.02 2.01 3hpgA1 PRO 169 HG2 0.05 0.12 -0.03 -0.04 2.03 2.13 3hpgA1 PRO 169 HG3 0.06 -0.04 -0.01 -0.04 2.03 2.00 3hpgA1 PRO 169 HD2 0.07 0.07 -0.76 -0.04 3.68 3.02 3hpgA1 PRO 169 HD3 0.09 0.05 -0.08 -0.04 3.65 3.67 3hpgA1 MET 170 H 0.05 0.79 -0.14 -0.55 8.47 8.62 3hpgA1 MET 170 HA -0.15 0.10 0.69 -0.75 4.52 4.41 3hpgA1 MET 170 HB2 -0.39 0.07 0.06 -0.04 2.15 1.85 3hpgA1 MET 170 HB3 -0.43 -0.10 0.15 -0.04 2.03 1.62 3hpgA1 MET 170 HG2 -0.09 -0.05 -0.01 -0.04 2.63 2.44 3hpgA1 MET 170 HG3 -0.03 0.07 0.02 -0.04 2.56 2.58 3hpgA1 MET 170 HE3 -0.10 -0.02 0.02 -0.04 2.10 1.96 3hpgA1 PHE 171 H 0.10 0.42 -0.37 -0.55 8.34 7.93 3hpgA1 PHE 171 HA 0.00 0.11 1.02 -0.75 4.62 5.00 3hpgA1 PHE 171 HB2 -0.03 0.04 -0.02 -0.04 3.15 3.10 3hpgA1 PHE 171 HB3 -0.02 -0.13 -0.09 -0.04 3.06 2.78 3hpgA1 PHE 171 HD2 -0.02 0.05 -0.11 -0.04 7.28 7.15 3hpgA1 PHE 171 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 3hpgA1 PHE 171 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 3hpgA1 ASN 172 H 0.11 0.11 0.12 -0.55 8.53 8.32 3hpgA1 ASN 172 HA 0.07 0.13 0.43 -0.75 4.76 4.64 3hpgA1 ASN 172 HB2 0.05 0.04 0.14 -0.04 2.88 3.07 3hpgA1 ASN 172 HB3 0.08 -0.11 0.13 -0.04 2.79 2.84 3hpgA1 ASN 172 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 3hpgA1 ASN 172 HD22 0.03 0.02 0.03 -0.04 7.74 7.77 3hpgA1 ALA 173 H 0.13 0.02 -0.01 -0.55 8.40 8.00 3hpgA1 ALA 173 HA 0.10 0.20 0.71 -0.75 4.34 4.60 3hpgA1 ALA 173 HB3 0.07 -0.01 0.09 -0.04 1.41 1.51 3hpgA1 PHE 174 H 0.22 0.20 0.19 -0.55 8.34 8.40 3hpgA1 PHE 174 HA 0.01 0.22 0.57 -0.75 4.62 4.67 3hpgA1 PHE 174 HB2 0.04 0.13 0.14 -0.04 3.15 3.41 3hpgA1 PHE 174 HB3 0.02 -0.07 0.15 -0.04 3.06 3.12 3hpgA1 PHE 174 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 3hpgA1 PHE 174 HE2 -0.12 0.01 -0.10 -0.04 7.38 7.12 3hpgA1 PHE 174 HZ -0.11 0.01 -0.13 -0.04 7.32 7.05 3hpgA1 GLU 175 H 0.16 0.12 0.01 -0.55 8.60 8.34 3hpgA1 GLU 175 HA 0.00 0.07 0.36 -0.75 4.29 3.97 3hpgA1 GLU 175 HB2 0.05 -0.03 0.09 -0.04 2.09 2.16 3hpgA1 GLU 175 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 3hpgA1 GLU 175 HG2 0.07 0.07 0.06 -0.04 2.34 2.50 3hpgA1 GLU 175 HG3 0.12 -0.00 0.09 -0.04 2.34 2.51 3hpgA1 SER 176 H -0.05 0.05 -0.48 -0.55 8.46 7.43 3hpgA1 SER 176 HA -0.19 0.11 0.65 -0.75 4.49 4.31 3hpgA1 SER 176 HB2 -0.14 0.06 0.06 -0.04 3.95 3.89 3hpgA1 SER 176 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 3hpgA1 ALA 177 H -0.26 0.36 -0.22 -0.55 8.40 7.73 3hpgA1 ALA 177 HA -0.79 0.07 0.49 -0.75 4.34 3.35 3hpgA1 ALA 177 HB3 -0.20 0.05 0.05 -0.04 1.41 1.27 3hpgA1 LEU 178 H -0.49 0.50 -0.20 -0.55 8.37 7.64 3hpgA1 LEU 178 HA -0.34 0.06 0.42 -0.75 4.35 3.75 3hpgA1 LEU 178 HB2 -0.62 0.00 -0.01 -0.04 1.64 0.97 3hpgA1 LEU 178 HB3 -0.25 0.07 0.08 -0.04 1.64 1.50 3hpgA1 LEU 178 HG -0.12 0.08 -0.23 -0.04 1.64 1.33 3hpgA1 LEU 178 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 3hpgA1 LEU 178 HD23 0.01 -0.04 -0.27 -0.04 0.89 0.55 3hpgA1 ALA 179 H -0.23 0.43 -0.09 -0.55 8.40 7.97 3hpgA1 ALA 179 HA -0.08 0.04 0.46 -0.75 4.34 4.01 3hpgA1 ALA 179 HB3 -0.12 0.03 0.13 -0.04 1.41 1.40 3hpgA1 GLY 180 H -0.40 0.59 -0.19 -0.55 8.43 7.89 3hpgA1 GLY 180 HA2 -0.15 -0.02 0.40 -0.51 4.01 3.73 3hpgA1 GLY 180 HA3 -0.37 0.11 0.31 -0.51 4.01 3.55 3hpgA1 THR 181 H -0.19 0.48 -0.27 -0.55 8.28 7.75 3hpgA1 THR 181 HA -0.05 0.02 0.48 -0.75 4.39 4.08 3hpgA1 THR 181 HB -0.07 -0.04 -0.04 -0.04 4.32 4.14 3hpgA1 THR 181 HG23 -0.17 0.04 0.06 -0.04 1.22 1.12 3hpgA1 LEU 182 H -0.08 0.55 -0.12 -0.55 8.37 8.17 3hpgA1 LEU 182 HA -0.00 0.02 0.56 -0.75 4.35 4.18 3hpgA1 LEU 182 HB2 -0.01 0.18 0.23 -0.04 1.64 2.01 3hpgA1 LEU 182 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 3hpgA1 LEU 182 HG -0.03 0.16 0.06 -0.04 1.64 1.79 3hpgA1 LEU 182 HD13 0.10 -0.08 0.14 -0.04 0.93 1.05 3hpgA1 LEU 182 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 3hpgA1 ILE 183 H -0.03 0.50 -0.18 -0.55 8.25 7.98 3hpgA1 ILE 183 HA 0.01 -0.00 0.58 -0.75 4.18 4.01 3hpgA1 ILE 183 HB -0.02 0.27 0.24 -0.04 1.89 2.34 3hpgA1 ILE 183 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 3hpgA1 ILE 183 HG13 -0.02 0.11 0.03 -0.04 1.21 1.30 3hpgA1 ILE 183 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.82 3hpgA1 ILE 183 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 3hpgA1 THR 184 H -0.01 0.46 -0.02 -0.55 8.28 8.16 3hpgA1 THR 184 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 3hpgA1 THR 184 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 3hpgA1 THR 184 HG23 0.01 0.06 0.06 -0.04 1.22 1.32 3hpgA1 LEU 185 H -0.01 0.54 -0.11 -0.55 8.37 8.25 3hpgA1 LEU 185 HA 0.00 0.10 0.61 -0.75 4.35 4.31 3hpgA1 LEU 185 HB2 -0.01 0.06 0.09 -0.04 1.64 1.75 3hpgA1 LEU 185 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.64 3hpgA1 LEU 185 HG -0.01 0.07 0.03 -0.04 1.64 1.69 3hpgA1 LEU 185 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.71 3hpgA1 LEU 185 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3hpgA1 ASN 186 H 0.01 0.29 -0.20 -0.55 8.53 8.09 3hpgA1 ASN 186 HA 0.01 0.17 1.04 -0.75 4.76 5.23 3hpgA1 ASN 186 HB2 0.03 0.55 0.30 -0.04 2.88 3.72 3hpgA1 ASN 186 HB3 0.04 -0.13 0.03 -0.04 2.79 2.69 3hpgA1 ASN 186 HD21 0.10 0.45 0.23 -0.04 7.03 7.78 3hpgA1 ASN 186 HD22 0.09 -0.03 0.09 -0.04 7.74 7.85 3hpgA1 ILE 187 H 0.02 0.37 0.14 -0.55 8.25 8.23 3hpgA1 ILE 187 HA 0.03 0.04 0.78 -0.75 4.18 4.27 3hpgA1 ILE 187 HB 0.02 0.15 0.23 -0.04 1.89 2.25 3hpgA1 ILE 187 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.38 3hpgA1 ILE 187 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.08 3hpgA1 ILE 187 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 3hpgA1 ILE 187 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 3hpgA1 LYS 188 H 0.01 0.47 0.27 -0.55 8.42 8.62 3hpgA1 LYS 188 HA 0.01 0.06 0.39 -0.75 4.32 4.03 3hpgA1 LYS 188 HB2 0.01 -0.01 0.24 -0.04 1.87 2.07 3hpgA1 LYS 188 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 3hpgA1 LYS 188 HG2 0.02 0.00 -0.09 -0.04 1.46 1.35 3hpgA1 LYS 188 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 3hpgA1 LYS 188 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 3hpgA1 LYS 188 HD3 0.02 -0.01 -0.15 -0.04 1.68 1.49 3hpgA1 LYS 188 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3hpgA1 LYS 188 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.95 3hpgA1 ARG 189 H 0.01 0.11 -0.21 -0.55 8.46 7.82 3hpgA1 ARG 189 HA 0.01 0.00 0.47 -0.75 4.34 4.06 3hpgA1 ARG 189 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 3hpgA1 ARG 189 HB3 0.01 -0.01 0.06 -0.04 1.80 1.81 3hpgA1 ARG 189 HG2 0.00 -0.05 -0.31 -0.04 1.67 1.27 3hpgA1 ARG 189 HG3 0.00 -0.00 -0.13 -0.04 1.67 1.50 3hpgA1 ARG 189 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 3hpgA1 ARG 189 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3hpgA1 LYS 190 H 0.00 0.20 0.21 -0.55 8.42 8.27 3hpgA1 LYS 190 HA -0.00 0.20 0.69 -0.75 4.32 4.46 3hpgA1 LYS 190 HB2 -0.00 -0.03 -0.07 -0.04 1.87 1.72 3hpgA1 LYS 190 HB3 -0.00 -0.05 -0.34 -0.04 1.79 1.36 3hpgA1 LYS 190 HG2 0.01 0.05 -0.65 -0.04 1.46 0.82 3hpgA1 LYS 190 HG3 0.00 0.20 -0.10 -0.04 1.46 1.53 3hpgA1 LYS 190 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3hpgA1 LYS 190 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 3hpgA1 LYS 190 HE2 0.00 0.05 0.02 -0.04 2.99 3.03 3hpgA1 LYS 190 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 3hpgA1 GLY 191 H -0.01 0.54 0.16 -0.55 8.43 8.58 3hpgA1 GLY 191 HA2 -0.01 0.17 0.66 -0.51 4.01 4.32 3hpgA1 GLY 191 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 3hpgA1 GLY 192 H -0.02 0.14 0.14 -0.55 8.43 8.16 3hpgA1 GLY 192 HA2 -0.02 0.07 0.37 -0.51 4.01 3.92 3hpgA1 GLY 192 HA3 -0.03 -0.01 0.52 -0.51 4.01 3.98 3hpgA1 LEU 193 H -0.04 0.10 0.25 -0.55 8.37 8.14 3hpgA1 LEU 193 HA -0.02 0.20 0.66 -0.75 4.35 4.43 3hpgA1 LEU 193 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.63 3hpgA1 LEU 193 HB3 -0.03 0.04 0.17 -0.04 1.64 1.78 3hpgA1 LEU 193 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 3hpgA1 LEU 193 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 3hpgA1 LEU 193 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 3hpgA1 GLY 194 H -0.02 0.44 -0.06 -0.55 8.43 8.24 3hpgA1 GLY 194 HA2 -0.01 0.03 0.16 -0.51 4.01 3.67 3hpgA1 GLY 194 HA3 -0.01 0.17 0.83 -0.51 4.01 4.48 3hpgA1 THR 195 H -0.03 0.09 0.22 -0.55 8.28 8.02 3hpgA1 THR 195 HA -0.01 0.21 1.00 -0.75 4.39 4.84 3hpgA1 THR 195 HB -0.03 0.02 0.01 -0.04 4.32 4.27 3hpgA1 THR 195 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 3hpgA1 SER 196 H 0.01 0.05 0.21 -0.55 8.46 8.19 3hpgA1 SER 196 HA 0.01 0.35 0.82 -0.75 4.49 4.91 3hpgA1 SER 196 HB2 0.02 0.22 0.00 -0.04 3.95 4.15 3hpgA1 SER 196 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 3hpgA1 PRO 197 HA 0.02 0.10 0.45 -0.51 4.44 4.51 3hpgA1 PRO 197 HB2 0.00 -0.08 0.04 -0.04 2.28 2.21 3hpgA1 PRO 197 HB3 -0.01 0.11 -0.13 -0.04 2.02 1.95 3hpgA1 PRO 197 HG2 0.00 0.37 0.25 -0.04 2.03 2.61 3hpgA1 PRO 197 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.09 3hpgA1 PRO 197 HD2 0.01 0.22 0.13 -0.04 3.68 4.00 3hpgA1 PRO 197 HD3 0.01 0.27 0.23 -0.04 3.65 4.12 3hpgA1 MET 198 H 0.04 0.62 -0.01 -0.55 8.47 8.58 3hpgA1 MET 198 HA 0.13 0.00 0.59 -0.75 4.52 4.49 3hpgA1 MET 198 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 3hpgA1 MET 198 HB3 0.06 0.06 0.08 -0.04 2.03 2.20 3hpgA1 MET 198 HG2 0.12 -0.04 -0.16 -0.04 2.63 2.51 3hpgA1 MET 198 HG3 0.13 -0.02 0.04 -0.04 2.56 2.67 3hpgA1 MET 198 HE3 0.05 0.00 -0.05 -0.04 2.10 2.07 3hpgA1 ASP 199 H 0.06 0.13 -0.17 -0.55 8.40 7.87 3hpgA1 ASP 199 HA 0.08 0.05 0.46 -0.75 4.63 4.46 3hpgA1 ASP 199 HB2 0.02 0.15 0.27 -0.04 2.71 3.11 3hpgA1 ASP 199 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3hpgA1 ILE 200 H 0.06 0.52 -0.16 -0.55 8.25 8.11 3hpgA1 ILE 200 HA 0.06 0.00 0.34 -0.75 4.18 3.83 3hpgA1 ILE 200 HB 0.06 0.14 0.19 -0.04 1.89 2.23 3hpgA1 ILE 200 HG12 0.01 0.19 -0.07 -0.04 1.49 1.58 3hpgA1 ILE 200 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.21 3hpgA1 ILE 200 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 3hpgA1 ILE 200 HD13 -0.06 -0.04 -0.06 -0.04 0.88 0.68 3hpgA1 PHE 201 H 0.20 0.55 -0.09 -0.55 8.34 8.45 3hpgA1 PHE 201 HA 0.00 -0.04 0.40 -0.75 4.62 4.23 3hpgA1 PHE 201 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.18 3hpgA1 PHE 201 HB3 0.04 0.08 0.24 -0.04 3.06 3.38 3hpgA1 PHE 201 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.16 3hpgA1 PHE 201 HE2 0.15 0.02 -0.02 -0.04 7.38 7.48 3hpgA1 PHE 201 HZ 0.29 -0.04 0.01 -0.04 7.32 7.55 3hpgA1 ILE 202 H 0.23 0.65 -0.02 -0.55 8.25 8.57 3hpgA1 ILE 202 HA -0.08 0.01 0.49 -0.75 4.18 3.85 3hpgA1 ILE 202 HB 0.12 0.17 0.18 -0.04 1.89 2.31 3hpgA1 ILE 202 HG12 0.11 -0.02 0.06 -0.04 1.49 1.60 3hpgA1 ILE 202 HG13 0.26 -0.01 0.08 -0.04 1.21 1.50 3hpgA1 ILE 202 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 3hpgA1 ILE 202 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.90 3hpgA1 PHE 203 H 0.18 0.66 -0.09 -0.55 8.34 8.53 3hpgA1 PHE 203 HA -0.04 -0.01 0.47 -0.75 4.62 4.29 3hpgA1 PHE 203 HB2 -0.01 0.00 0.12 -0.04 3.15 3.21 3hpgA1 PHE 203 HB3 -0.02 0.11 0.20 -0.04 3.06 3.30 3hpgA1 PHE 203 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 3hpgA1 PHE 203 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 3hpgA1 PHE 203 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.23 3hpgA1 ASN 204 H 0.07 0.67 -0.08 -0.55 8.53 8.64 3hpgA1 ASN 204 HA -0.20 -0.01 0.45 -0.75 4.76 4.25 3hpgA1 ASN 204 HB2 -0.14 0.18 0.19 -0.04 2.88 3.07 3hpgA1 ASN 204 HB3 -0.12 -0.09 -0.01 -0.04 2.79 2.53 3hpgA1 ASN 204 HD21 0.05 0.04 -0.10 -0.04 7.03 6.98 3hpgA1 ASN 204 HD22 -0.00 -0.11 -0.11 -0.04 7.74 7.48 3hpgA1 LYS 205 H -0.29 0.44 -0.19 -0.55 8.42 7.83 3hpgA1 LYS 205 HA -0.22 0.02 0.40 -0.75 4.32 3.77 3hpgA1 LYS 205 HB2 -0.30 0.09 0.22 -0.04 1.87 1.84 3hpgA1 LYS 205 HB3 -0.18 -0.01 -0.01 -0.04 1.79 1.55 3hpgA1 LYS 205 HG2 -0.76 -0.02 0.04 -0.04 1.46 0.67 3hpgA1 LYS 205 HG3 -0.35 -0.01 0.02 -0.04 1.46 1.07 3hpgA1 LYS 205 HD2 -0.15 0.01 0.08 -0.04 1.69 1.58 3hpgA1 LYS 205 HD3 -0.18 -0.04 0.02 -0.04 1.68 1.44 3hpgA1 LYS 205 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 3hpgA1 LYS 205 HE3 -0.08 0.10 0.04 -0.04 2.99 3.01 3hpgA1 GLU 206 H -0.20 0.51 -0.15 -0.55 8.60 8.21 3hpgA1 GLU 206 HA -0.12 0.04 0.51 -0.75 4.29 3.96 3hpgA1 GLU 206 HB2 -0.09 -0.01 0.10 -0.04 2.09 2.04 3hpgA1 GLU 206 HB3 -0.18 0.13 0.22 -0.04 1.99 2.11 3hpgA1 GLU 206 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 3hpgA1 GLU 206 HG3 -0.16 0.00 -0.34 -0.04 2.34 1.80 3hpgA1 GLN 207 H -0.42 0.60 0.02 -0.55 8.47 8.13 3hpgA1 GLN 207 HA -0.22 -0.02 0.46 -0.75 4.36 3.83 3hpgA1 GLN 207 HB2 -0.47 0.10 0.15 -0.04 2.15 1.89 3hpgA1 GLN 207 HB3 -0.23 -0.02 0.01 -0.04 2.02 1.74 3hpgA1 GLN 208 H -0.18 0.43 -0.36 -0.55 8.47 7.82 3hpgA1 GLN 208 HA -0.08 0.02 0.41 -0.75 4.36 3.95 3hpgA1 GLN 208 HB2 -0.12 0.14 0.16 -0.04 2.15 2.29 3hpgA1 GLN 208 HB3 -0.08 0.01 -0.11 -0.04 2.02 1.80 3hpgA1 GLN 208 HG2 -0.05 -0.00 0.01 -0.04 2.40 2.32 3hpgA1 GLN 208 HG3 -0.08 -0.05 0.02 -0.04 2.39 2.25 3hpgA1 GLN 208 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.85 3hpgA1 GLN 208 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 3hpgA1 ARG 209 H -0.11 0.32 -0.21 -0.55 8.46 7.91 3hpgA1 ARG 209 HA -0.06 0.02 0.35 -0.75 4.34 3.90 3hpgA1 ARG 209 HB2 -0.07 0.05 0.14 -0.04 1.90 1.97 3hpgA1 ARG 209 HB3 -0.07 0.04 0.14 -0.04 1.80 1.86 3hpgA1 ARG 209 HG2 -0.05 0.00 -0.12 -0.04 1.67 1.47 3hpgA1 ARG 209 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 3hpgA1 ARG 209 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.07 3hpgA1 ARG 209 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.13 3hpgA1 ILE 210 H -0.09 0.48 -0.04 -0.55 8.25 8.05 3hpgA1 ILE 210 HA -0.05 -0.02 0.51 -0.75 4.18 3.88 3hpgA1 ILE 210 HB -0.08 0.13 0.15 -0.04 1.89 2.05 3hpgA1 ILE 210 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.39 3hpgA1 ILE 210 HG13 -0.08 0.22 0.10 -0.04 1.21 1.41 3hpgA1 ILE 210 HG23 -0.04 -0.03 -0.03 -0.04 0.93 0.79 3hpgA1 ILE 210 HD13 -0.08 -0.04 -0.04 -0.04 0.88 0.68 3hpgA1 GLN 211 H -0.06 0.52 -0.27 -0.55 8.47 8.11 3hpgA1 GLN 211 HA -0.03 0.03 0.53 -0.75 4.36 4.14 3hpgA1 GLN 212 H -0.03 0.54 -0.65 -0.55 8.47 7.78 3hpgA1 GLN 212 HA -0.02 0.00 0.25 -0.75 4.36 3.84