============================================================================= 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 8 0.900 5.580 26.717 -1.229 -99.200 -91.000 PHE 13 1.000 6.724 26.935 -18.996 -99.200 -91.000 PHE 24 1.000 8.158 26.050 -35.734 -99.200 -91.000 TYR 32 0.840 5.037 35.040 -21.492 -99.200 -91.000 TYR 36 0.840 -2.551 37.226 -11.329 -99.200 -91.000 PHE 39 1.000 1.946 26.012 -18.568 -99.200 -91.000 PHE 40 1.000 -4.633 26.565 -22.447 -99.200 -91.000 PHE 41 1.000 0.770 21.271 -18.707 -99.200 -91.000 TYR 42 0.840 -3.459 21.307 -26.260 -99.200 -91.000 PHE 46 1.000 -3.627 17.443 -36.050 -99.200 -91.000 PHE 48 1.000 -12.012 13.454 -31.270 -99.200 -91.000 PHE 57 1.000 -8.511 29.319 -21.688 -99.200 -91.000 PHE 64 1.000 -8.200 34.719 -20.001 -99.200 -91.000 HIS 79 0.900 8.955 22.319 -32.770 -99.200 -91.000 PHE 80 1.000 9.243 20.646 -36.932 -99.200 -91.000 HIS 82 0.900 1.742 22.324 -30.021 -99.200 -91.000 TRP 85 1.040 -5.402 20.839 -34.427 -99.200 -91.000 TRP6 85 1.020 -5.662 20.845 -32.071 -99.200 -91.000 TYR 114 0.840 3.305 23.717 -13.901 -99.200 -91.000 PHE 125 1.000 -5.271 12.849 -16.399 -99.200 -91.000 PHE 129 1.000 -1.166 23.229 -13.357 -99.200 -91.000 PHE 161 1.000 -6.543 33.451 -6.618 -99.200 -91.000 PHE 163 1.000 -11.550 43.286 -4.336 -99.200 -91.000 HIS 167 0.900 -9.074 46.746 -3.858 -99.200 -91.000 TRP 175 1.040 -15.680 39.093 -5.400 -99.200 -91.000 TRP6 175 1.020 -14.359 39.494 -7.327 -99.200 -91.000 TYR 192 0.840 -19.721 38.725 3.630 -99.200 -91.000 PHE 193 1.000 -19.124 36.498 8.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z9sH1 SER 3 HA 0.03 -0.13 0.18 -0.75 4.49 3.82 2z9sH1 SER 3 HB2 0.08 -0.10 0.04 -0.04 3.95 3.93 2z9sH1 SER 3 HB3 0.07 0.23 0.12 -0.04 3.93 4.31 2z9sH1 GLY 4 H 0.00 0.03 0.03 -0.55 8.43 7.95 2z9sH1 GLY 4 HA2 -0.02 -0.07 0.36 -0.51 4.01 3.77 2z9sH1 GLY 4 HA3 -0.03 0.02 0.24 -0.51 4.01 3.73 2z9sH1 ASN 5 H -0.13 0.28 0.45 -0.55 8.53 8.58 2z9sH1 ASN 5 HA -0.09 0.11 0.85 -0.75 4.76 4.88 2z9sH1 ASN 5 HB2 -0.15 0.12 0.18 -0.04 2.88 2.98 2z9sH1 ASN 5 HB3 -0.11 -0.08 0.10 -0.04 2.79 2.67 2z9sH1 ASN 5 HD21 -0.03 -0.07 -0.07 -0.04 7.03 6.82 2z9sH1 ASN 5 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 2z9sH1 ALA 6 H -0.22 0.13 0.34 -0.55 8.40 8.10 2z9sH1 ALA 6 HA -0.23 -0.01 0.52 -0.75 4.34 3.87 2z9sH1 ALA 6 HB3 -0.33 -0.01 0.11 -0.04 1.41 1.13 2z9sH1 LYS 7 H -0.06 0.22 0.21 -0.55 8.42 8.23 2z9sH1 LYS 7 HA -0.01 0.17 0.85 -0.75 4.32 4.57 2z9sH1 LYS 7 HB2 -0.18 -0.07 -0.05 -0.04 1.87 1.54 2z9sH1 LYS 7 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 2z9sH1 LYS 7 HG2 -0.21 -0.06 -0.12 -0.04 1.46 1.03 2z9sH1 LYS 7 HG3 -0.13 0.17 -0.47 -0.04 1.46 0.99 2z9sH1 LYS 7 HD2 -0.14 -0.06 0.07 -0.04 1.69 1.51 2z9sH1 LYS 7 HD3 -0.57 -0.10 -0.01 -0.04 1.68 0.96 2z9sH1 LYS 7 HE2 -0.12 0.50 0.20 -0.04 2.99 3.53 2z9sH1 LYS 7 HE3 -0.11 -0.14 0.04 -0.04 2.99 2.74 2z9sH1 ILE 8 H 0.05 0.00 0.08 -0.55 8.25 7.84 2z9sH1 ILE 8 HA 0.06 0.14 0.41 -0.75 4.18 4.04 2z9sH1 ILE 8 HB 0.06 0.07 -0.03 -0.04 1.89 1.95 2z9sH1 ILE 8 HG12 0.07 -0.00 0.06 -0.04 1.49 1.57 2z9sH1 ILE 8 HG13 0.07 -0.00 0.01 -0.04 1.21 1.24 2z9sH1 ILE 8 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 2z9sH1 ILE 8 HD13 0.05 0.01 0.10 -0.04 0.88 1.00 2z9sH1 GLY 9 H 0.02 0.62 0.24 -0.55 8.43 8.77 2z9sH1 GLY 9 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 2z9sH1 GLY 9 HA3 0.06 0.09 0.58 -0.51 4.01 4.23 2z9sH1 HIS 10 H 0.18 0.32 -0.64 -0.55 8.41 7.72 2z9sH1 HIS 10 HA -0.02 0.17 0.85 -0.75 4.63 4.86 2z9sH1 HIS 10 HB2 -0.03 0.04 -0.02 -0.04 3.26 3.21 2z9sH1 HIS 10 HB3 -0.03 0.07 0.09 -0.04 3.20 3.28 2z9sH1 HIS 10 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 2z9sH1 HIS 10 HE1 -0.00 -0.04 -0.07 -0.04 7.75 7.60 2z9sH1 PRO 11 HA -0.01 0.08 0.54 -0.51 4.44 4.53 2z9sH1 PRO 11 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 2z9sH1 PRO 11 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 2z9sH1 PRO 11 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 2z9sH1 PRO 11 HG3 -0.03 0.06 0.00 -0.04 2.03 2.02 2z9sH1 PRO 11 HD2 0.09 0.08 0.18 -0.04 3.68 4.00 2z9sH1 PRO 11 HD3 -0.03 0.13 0.20 -0.04 3.65 3.90 2z9sH1 ALA 12 H -0.01 0.34 0.35 -0.55 8.40 8.54 2z9sH1 ALA 12 HA -0.05 0.10 0.49 -0.75 4.34 4.13 2z9sH1 ALA 12 HB3 0.11 -0.02 0.02 -0.04 1.41 1.47 2z9sH1 PRO 13 HA -0.05 -0.03 0.36 -0.51 4.44 4.22 2z9sH1 PRO 13 HB2 -0.24 -0.05 -0.04 -0.04 2.28 1.91 2z9sH1 PRO 13 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.90 2z9sH1 PRO 13 HG2 -0.61 0.09 -0.08 -0.04 2.03 1.38 2z9sH1 PRO 13 HG3 -0.23 0.11 -0.07 -0.04 2.03 1.80 2z9sH1 PRO 13 HD2 -0.71 0.02 0.11 -0.04 3.68 3.07 2z9sH1 PRO 13 HD3 -0.25 0.20 0.20 -0.04 3.65 3.76 2z9sH1 SER 14 H 0.00 0.06 0.15 -0.55 8.46 8.13 2z9sH1 SER 14 HA -0.11 0.11 0.52 -0.75 4.49 4.26 2z9sH1 SER 14 HB2 -0.08 -0.10 0.08 -0.04 3.95 3.81 2z9sH1 SER 14 HB3 -0.06 0.09 0.10 -0.04 3.93 4.02 2z9sH1 PHE 15 H -0.36 0.13 0.28 -0.55 8.34 7.83 2z9sH1 PHE 15 HA 0.02 0.09 0.44 -0.75 4.62 4.41 2z9sH1 PHE 15 HB2 0.05 -0.09 0.02 -0.04 3.15 3.08 2z9sH1 PHE 15 HB3 0.10 0.23 -0.26 -0.04 3.06 3.09 2z9sH1 PHE 15 HD2 0.00 0.10 -0.38 -0.04 7.28 6.96 2z9sH1 PHE 15 HE2 -0.59 0.08 -0.19 -0.04 7.38 6.64 2z9sH1 PHE 15 HZ -0.69 0.08 -0.18 -0.04 7.32 6.48 2z9sH1 LYS 16 H 0.21 0.22 0.05 -0.55 8.42 8.35 2z9sH1 LYS 16 HA 0.10 0.28 0.82 -0.75 4.32 4.77 2z9sH1 LYS 16 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.71 2z9sH1 LYS 16 HB3 0.04 -0.01 0.14 -0.04 1.79 1.91 2z9sH1 LYS 16 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 2z9sH1 LYS 16 HG3 0.00 0.00 -0.20 -0.04 1.46 1.23 2z9sH1 LYS 16 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 2z9sH1 LYS 16 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2z9sH1 LYS 16 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.82 2z9sH1 LYS 16 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.82 2z9sH1 ALA 17 H 0.21 0.58 0.23 -0.55 8.40 8.88 2z9sH1 ALA 17 HA 0.01 0.17 1.07 -0.75 4.34 4.84 2z9sH1 ALA 17 HB3 -0.01 0.04 0.04 -0.04 1.41 1.45 2z9sH1 THR 18 H -0.10 0.18 0.28 -0.55 8.28 8.08 2z9sH1 THR 18 HA -0.10 0.08 0.55 -0.75 4.39 4.17 2z9sH1 THR 18 HB -0.40 -0.04 0.20 -0.04 4.32 4.04 2z9sH1 THR 18 HG23 -0.72 -0.00 -0.13 -0.04 1.22 0.33 2z9sH1 ALA 19 H -0.01 0.30 0.19 -0.55 8.40 8.33 2z9sH1 ALA 19 HA 0.05 0.19 0.93 -0.75 4.34 4.74 2z9sH1 ALA 19 HB3 0.07 0.02 -0.21 -0.04 1.41 1.25 2z9sH1 VAL 20 H 0.19 0.54 0.25 -0.55 8.24 8.67 2z9sH1 VAL 20 HA 0.24 0.18 0.73 -0.75 4.13 4.52 2z9sH1 VAL 20 HB 0.18 -0.05 0.16 -0.04 2.12 2.38 2z9sH1 VAL 20 HG13 0.11 0.05 -0.11 -0.04 0.97 0.98 2z9sH1 VAL 20 HG23 0.40 -0.02 0.00 -0.04 0.95 1.29 2z9sH1 MET 21 H 0.06 0.85 0.22 -0.55 8.47 9.05 2z9sH1 MET 21 HA 0.05 0.12 0.46 -0.75 4.52 4.41 2z9sH1 MET 21 HB2 0.01 -0.15 0.08 -0.04 2.15 2.05 2z9sH1 MET 21 HB3 0.03 -0.02 0.05 -0.04 2.03 2.05 2z9sH1 MET 21 HG2 0.05 0.07 -0.12 -0.04 2.63 2.60 2z9sH1 MET 21 HG3 0.04 -0.02 -0.09 -0.04 2.56 2.45 2z9sH1 MET 21 HE3 0.08 0.05 -0.34 -0.04 2.10 1.84 2z9sH1 PRO 22 HA 0.01 0.19 0.29 -0.51 4.44 4.42 2z9sH1 PRO 22 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2z9sH1 PRO 22 HB3 0.02 0.01 -0.48 -0.04 2.02 1.54 2z9sH1 PRO 22 HG2 0.02 -0.09 0.02 -0.04 2.03 1.94 2z9sH1 PRO 22 HG3 0.03 0.12 -0.02 -0.04 2.03 2.13 2z9sH1 PRO 22 HD2 0.04 -0.00 0.14 -0.04 3.68 3.82 2z9sH1 PRO 22 HD3 0.04 0.16 -0.07 -0.04 3.65 3.74 2z9sH1 ASP 23 H 0.01 -0.02 -0.36 -0.55 8.40 7.48 2z9sH1 ASP 23 HA -0.00 0.13 0.48 -0.75 4.63 4.48 2z9sH1 ASP 23 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 2z9sH1 ASP 23 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 2z9sH1 GLY 24 H -0.01 0.15 -0.29 -0.55 8.43 7.73 2z9sH1 GLY 24 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 2z9sH1 GLY 24 HA3 -0.05 0.18 0.88 -0.51 4.01 4.51 2z9sH1 GLN 25 H -0.06 0.00 -0.01 -0.55 8.47 7.85 2z9sH1 GLN 25 HA -0.33 0.17 0.63 -0.75 4.36 4.07 2z9sH1 GLN 25 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.03 2z9sH1 GLN 25 HB3 -0.08 -0.00 0.14 -0.04 2.02 2.03 2z9sH1 GLN 25 HG2 -0.07 0.05 -0.07 -0.04 2.40 2.27 2z9sH1 GLN 25 HG3 -0.04 -0.07 -0.03 -0.04 2.39 2.20 2z9sH1 GLN 25 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 2z9sH1 GLN 25 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2z9sH1 PHE 26 H -0.16 0.13 0.20 -0.55 8.34 7.96 2z9sH1 PHE 26 HA -0.00 0.44 0.94 -0.75 4.62 5.25 2z9sH1 PHE 26 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.21 2z9sH1 PHE 26 HB3 -0.09 -0.06 0.01 -0.04 3.06 2.89 2z9sH1 PHE 26 HD2 0.04 0.05 -0.07 -0.04 7.28 7.26 2z9sH1 PHE 26 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 2z9sH1 PHE 26 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 2z9sH1 LYS 27 H 0.11 0.60 0.34 -0.55 8.42 8.92 2z9sH1 LYS 27 HA 0.05 0.10 0.84 -0.75 4.32 4.55 2z9sH1 LYS 27 HB2 0.04 0.01 -0.24 -0.04 1.87 1.64 2z9sH1 LYS 27 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.73 2z9sH1 LYS 27 HG2 0.02 0.33 -0.21 -0.04 1.46 1.56 2z9sH1 LYS 27 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 2z9sH1 LYS 27 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.57 2z9sH1 LYS 27 HD3 0.04 -0.04 -0.12 -0.04 1.68 1.52 2z9sH1 LYS 27 HE2 -0.01 0.13 0.01 -0.04 2.99 3.08 2z9sH1 LYS 27 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2z9sH1 ASP 28 H 0.01 0.13 0.15 -0.55 8.40 8.13 2z9sH1 ASP 28 HA -0.01 0.17 0.58 -0.75 4.63 4.61 2z9sH1 ASP 28 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.76 2z9sH1 ASP 28 HB3 -0.01 0.01 -0.10 -0.04 2.70 2.56 2z9sH1 ILE 29 H 0.05 0.69 0.35 -0.55 8.25 8.80 2z9sH1 ILE 29 HA 0.02 0.13 0.85 -0.75 4.18 4.42 2z9sH1 ILE 29 HB 0.12 -0.01 0.00 -0.04 1.89 1.96 2z9sH1 ILE 29 HG12 0.07 0.07 -0.62 -0.04 1.49 0.96 2z9sH1 ILE 29 HG13 0.13 -0.03 -0.17 -0.04 1.21 1.11 2z9sH1 ILE 29 HG23 0.26 -0.01 -0.28 -0.04 0.93 0.87 2z9sH1 ILE 29 HD13 0.07 0.02 -0.01 -0.04 0.88 0.91 2z9sH1 SER 30 H -0.06 0.20 0.17 -0.55 8.46 8.23 2z9sH1 SER 30 HA -0.16 0.37 1.16 -0.75 4.49 5.11 2z9sH1 SER 30 HB2 -0.13 -0.04 0.13 -0.04 3.95 3.87 2z9sH1 SER 30 HB3 -0.17 -0.05 0.15 -0.04 3.93 3.82 2z9sH1 LEU 31 H -0.96 0.39 0.30 -0.55 8.37 7.55 2z9sH1 LEU 31 HA -0.40 0.12 0.34 -0.75 4.35 3.65 2z9sH1 LEU 31 HB2 -1.70 0.03 0.05 -0.04 1.64 -0.02 2z9sH1 LEU 31 HB3 -0.76 -0.16 0.18 -0.04 1.64 0.87 2z9sH1 LEU 31 HG -0.21 0.02 -0.29 -0.04 1.64 1.11 2z9sH1 LEU 31 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.67 2z9sH1 LEU 31 HD23 -0.04 0.03 -0.17 -0.04 0.89 0.67 2z9sH1 SER 32 H -0.26 0.01 -0.16 -0.55 8.46 7.51 2z9sH1 SER 32 HA -0.12 0.16 0.34 -0.75 4.49 4.13 2z9sH1 SER 32 HB2 -0.10 0.07 0.03 -0.04 3.95 3.91 2z9sH1 SER 32 HB3 -0.12 0.01 0.07 -0.04 3.93 3.85 2z9sH1 ASP 33 H -0.18 0.11 -0.42 -0.55 8.40 7.36 2z9sH1 ASP 33 HA -0.22 -0.00 0.31 -0.75 4.63 3.97 2z9sH1 ASP 33 HB2 -0.44 0.24 0.11 -0.04 2.71 2.59 2z9sH1 ASP 33 HB3 -0.55 0.02 0.03 -0.04 2.70 2.16 2z9sH1 TYR 34 H -0.07 0.32 -0.58 -0.55 8.29 7.41 2z9sH1 TYR 34 HA -0.04 0.14 0.65 -0.75 4.56 4.56 2z9sH1 TYR 34 HB2 -0.09 0.10 0.00 -0.04 3.06 3.03 2z9sH1 TYR 34 HB3 -0.04 0.01 0.08 -0.04 2.98 3.00 2z9sH1 TYR 34 HD2 -0.07 0.06 -0.05 -0.04 7.15 7.06 2z9sH1 TYR 34 HE2 -0.02 -0.04 -0.10 -0.04 6.85 6.64 2z9sH1 LYS 35 H -0.08 0.54 -0.33 -0.55 8.42 8.00 2z9sH1 LYS 35 HA -0.03 0.03 0.40 -0.75 4.32 3.97 2z9sH1 LYS 35 HB2 -0.06 0.17 0.19 -0.04 1.87 2.13 2z9sH1 LYS 35 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.66 2z9sH1 LYS 35 HG2 -0.04 -0.08 0.01 -0.04 1.46 1.31 2z9sH1 LYS 35 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 2z9sH1 LYS 35 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 2z9sH1 LYS 35 HD3 -0.06 -0.09 0.03 -0.04 1.68 1.52 2z9sH1 LYS 35 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.81 2z9sH1 LYS 35 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 2z9sH1 GLY 36 H -0.02 0.51 0.32 -0.55 8.43 8.70 2z9sH1 GLY 36 HA2 0.01 -0.07 0.43 -0.51 4.01 3.87 2z9sH1 GLY 36 HA3 0.01 0.06 0.56 -0.51 4.01 4.14 2z9sH1 LYS 37 H 0.05 0.52 -0.43 -0.55 8.42 8.01 2z9sH1 LYS 37 HA 0.12 0.15 0.98 -0.75 4.32 4.82 2z9sH1 LYS 37 HB2 0.14 0.15 0.05 -0.04 1.87 2.17 2z9sH1 LYS 37 HB3 0.13 0.03 0.13 -0.04 1.79 2.04 2z9sH1 LYS 37 HG2 0.10 -0.01 -0.03 -0.04 1.46 1.48 2z9sH1 LYS 37 HG3 0.08 0.02 -0.14 -0.04 1.46 1.38 2z9sH1 LYS 37 HD2 0.23 -0.01 -0.04 -0.04 1.69 1.83 2z9sH1 LYS 37 HD3 0.14 -0.05 -0.13 -0.04 1.68 1.61 2z9sH1 LYS 37 HE2 0.09 -0.01 -0.06 -0.04 2.99 2.96 2z9sH1 LYS 37 HE3 0.08 0.00 -0.04 -0.04 2.99 2.99 2z9sH1 TYR 38 H 0.27 0.51 0.37 -0.55 8.29 8.90 2z9sH1 TYR 38 HA 0.05 -0.06 0.58 -0.75 4.56 4.37 2z9sH1 TYR 38 HB2 0.08 0.24 0.17 -0.04 3.06 3.52 2z9sH1 TYR 38 HB3 0.09 -0.05 -0.02 -0.04 2.98 2.96 2z9sH1 TYR 38 HD2 0.08 0.04 -0.04 -0.04 7.15 7.19 2z9sH1 TYR 38 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 2z9sH1 VAL 39 H 0.08 0.43 0.26 -0.55 8.24 8.46 2z9sH1 VAL 39 HA 0.03 0.29 0.84 -0.75 4.13 4.53 2z9sH1 VAL 39 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 2z9sH1 VAL 39 HG13 -0.06 -0.04 -0.32 -0.04 0.97 0.50 2z9sH1 VAL 39 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.56 2z9sH1 VAL 40 H -0.05 0.66 0.25 -0.55 8.24 8.56 2z9sH1 VAL 40 HA 0.10 0.15 0.98 -0.75 4.13 4.61 2z9sH1 VAL 40 HB -0.38 0.00 0.14 -0.04 2.12 1.84 2z9sH1 VAL 40 HG13 -0.24 -0.03 -0.22 -0.04 0.97 0.44 2z9sH1 VAL 40 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.89 2z9sH1 PHE 41 H 0.27 0.79 0.31 -0.55 8.34 9.15 2z9sH1 PHE 41 HA -0.07 0.24 0.92 -0.75 4.62 4.95 2z9sH1 PHE 41 HB2 0.01 0.00 -0.05 -0.04 3.15 3.07 2z9sH1 PHE 41 HB3 0.10 -0.01 0.16 -0.04 3.06 3.26 2z9sH1 PHE 41 HD2 -0.43 0.12 -0.03 -0.04 7.28 6.89 2z9sH1 PHE 41 HE2 -0.75 -0.01 -0.25 -0.04 7.38 6.33 2z9sH1 PHE 41 HZ -1.05 -0.11 -0.23 -0.04 7.32 5.88 2z9sH1 PHE 42 H -0.27 0.67 0.41 -0.55 8.34 8.60 2z9sH1 PHE 42 HA -0.17 0.30 1.12 -0.75 4.62 5.12 2z9sH1 PHE 42 HB2 0.05 0.09 0.09 -0.04 3.15 3.33 2z9sH1 PHE 42 HB3 -0.06 -0.07 -0.14 -0.04 3.06 2.75 2z9sH1 PHE 42 HD2 -0.05 0.08 -0.20 -0.04 7.28 7.07 2z9sH1 PHE 42 HE2 -0.11 -0.04 -0.28 -0.04 7.38 6.91 2z9sH1 PHE 42 HZ 0.02 0.02 -0.14 -0.04 7.32 7.19 2z9sH1 PHE 43 H 0.23 0.69 0.40 -0.55 8.34 9.11 2z9sH1 PHE 43 HA -0.26 0.23 1.01 -0.75 4.62 4.85 2z9sH1 PHE 43 HB2 -0.02 -0.07 0.19 -0.04 3.15 3.21 2z9sH1 PHE 43 HB3 -0.11 -0.01 0.04 -0.04 3.06 2.94 2z9sH1 PHE 43 HD2 -0.11 0.05 -0.19 -0.04 7.28 7.00 2z9sH1 PHE 43 HE2 -0.44 -0.03 -0.24 -0.04 7.38 6.63 2z9sH1 PHE 43 HZ -0.31 0.01 -0.38 -0.04 7.32 6.60 2z9sH1 TYR 44 H -0.16 0.66 0.36 -0.55 8.29 8.60 2z9sH1 TYR 44 HA 0.14 0.14 0.56 -0.75 4.56 4.65 2z9sH1 TYR 44 HB2 0.14 -0.09 0.03 -0.04 3.06 3.09 2z9sH1 TYR 44 HB3 0.22 0.05 -0.09 -0.04 2.98 3.12 2z9sH1 TYR 44 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 2z9sH1 TYR 44 HE2 -0.02 -0.03 -0.26 -0.04 6.85 6.49 2z9sH1 PRO 45 HA -0.10 0.06 0.39 -0.51 4.44 4.28 2z9sH1 PRO 45 HB2 0.01 -0.18 0.16 -0.04 2.28 2.23 2z9sH1 PRO 45 HB3 -0.06 0.07 0.08 -0.04 2.02 2.06 2z9sH1 PRO 45 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 2z9sH1 PRO 45 HG3 0.00 0.21 0.06 -0.04 2.03 2.26 2z9sH1 PRO 45 HD2 0.19 0.03 0.11 -0.04 3.68 3.97 2z9sH1 PRO 45 HD3 0.17 0.18 -0.08 -0.04 3.65 3.88 2z9sH1 LEU 46 H 0.02 0.09 -0.01 -0.55 8.37 7.93 2z9sH1 LEU 46 HA -0.12 0.13 0.94 -0.75 4.35 4.55 2z9sH1 LEU 46 HB2 -0.12 -0.03 -0.12 -0.04 1.64 1.33 2z9sH1 LEU 46 HB3 -0.12 0.04 0.08 -0.04 1.64 1.61 2z9sH1 LEU 46 HG -0.09 -0.04 -0.48 -0.04 1.64 0.98 2z9sH1 LEU 46 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 2z9sH1 LEU 46 HD23 -0.07 0.02 0.01 -0.04 0.89 0.81 2z9sH1 ASP 47 H -0.15 0.18 0.13 -0.55 8.40 8.01 2z9sH1 ASP 47 HA -0.76 0.13 0.69 -0.75 4.63 3.93 2z9sH1 ASP 47 HB2 -0.15 -0.09 0.07 -0.04 2.71 2.50 2z9sH1 ASP 47 HB3 -0.75 0.11 -0.14 -0.04 2.70 1.88 2z9sH1 PHE 48 H -3.04 0.17 0.10 -0.55 8.34 5.02 2z9sH1 PHE 48 HA -0.89 0.16 0.30 -0.75 4.62 3.43 2z9sH1 PHE 48 HB2 -0.41 0.28 0.36 -0.04 3.15 3.34 2z9sH1 PHE 48 HB3 -0.30 0.01 0.23 -0.04 3.06 2.96 2z9sH1 PHE 48 HD2 -0.27 0.06 -0.12 -0.04 7.28 6.92 2z9sH1 PHE 48 HE2 0.09 0.01 -0.10 -0.04 7.38 7.33 2z9sH1 PHE 48 HZ 0.09 0.02 -0.32 -0.04 7.32 7.07 2z9sH1 THR 49 H -0.42 -0.02 -0.16 -0.55 8.28 7.13 2z9sH1 THR 49 HA -0.77 0.25 0.72 -0.75 4.39 3.84 2z9sH1 THR 49 HB -0.23 -0.27 0.16 -0.04 4.32 3.94 2z9sH1 THR 49 HG23 -0.21 0.01 -0.24 -0.04 1.22 0.74 2z9sH1 PHE 50 H -0.24 0.00 0.10 -0.55 8.34 7.65 2z9sH1 PHE 50 HA 0.14 0.35 0.99 -0.75 4.62 5.34 2z9sH1 PHE 50 HB2 0.07 -0.12 0.19 -0.04 3.15 3.25 2z9sH1 PHE 50 HB3 0.07 0.07 0.03 -0.04 3.06 3.19 2z9sH1 PHE 50 HD2 0.07 0.05 -0.09 -0.04 7.28 7.28 2z9sH1 PHE 50 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 2z9sH1 PHE 50 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 2z9sH1 VAL 51 H 0.24 0.15 0.16 -0.55 8.24 8.24 2z9sH1 VAL 51 HA 0.12 0.09 0.41 -0.75 4.13 3.99 2z9sH1 VAL 51 HB 0.13 -0.02 0.12 -0.04 2.12 2.30 2z9sH1 VAL 51 HG13 0.08 0.01 -0.17 -0.04 0.97 0.84 2z9sH1 VAL 51 HG23 0.12 0.06 0.12 -0.04 0.95 1.21 2z9sH1 SER 52 H 0.14 -0.02 -0.22 -0.55 8.46 7.81 2z9sH1 SER 52 HA 0.14 0.03 0.31 -0.75 4.49 4.22 2z9sH1 SER 52 HB2 0.26 -0.00 -0.01 -0.04 3.95 4.15 2z9sH1 SER 52 HB3 0.27 0.06 -0.04 -0.04 3.93 4.18 2z9sH1 PRO 53 HA -0.27 -0.03 0.34 -0.51 4.44 3.97 2z9sH1 PRO 53 HB2 -0.05 0.13 -0.07 -0.04 2.28 2.26 2z9sH1 PRO 53 HB3 -0.03 0.03 0.04 -0.04 2.02 2.01 2z9sH1 PRO 53 HG2 0.20 0.21 0.03 -0.04 2.03 2.44 2z9sH1 PRO 53 HG3 0.45 0.25 0.02 -0.04 2.03 2.71 2z9sH1 PRO 53 HD2 0.23 -0.19 -0.66 -0.04 3.68 3.03 2z9sH1 PRO 53 HD3 0.62 -0.05 -0.12 -0.04 3.65 4.06 2z9sH1 THR 54 H 0.05 0.37 -0.36 -0.55 8.28 7.79 2z9sH1 THR 54 HA -0.05 0.07 0.42 -0.75 4.39 4.07 2z9sH1 THR 54 HB -0.02 -0.04 0.10 -0.04 4.32 4.31 2z9sH1 THR 54 HG23 0.06 0.04 0.08 -0.04 1.22 1.36 2z9sH1 GLU 55 H -0.03 0.53 -0.02 -0.55 8.60 8.54 2z9sH1 GLU 55 HA -0.22 -0.03 0.45 -0.75 4.29 3.73 2z9sH1 GLU 55 HB2 0.01 0.18 0.21 -0.04 2.09 2.44 2z9sH1 GLU 55 HB3 -0.10 -0.06 -0.02 -0.04 1.99 1.76 2z9sH1 GLU 55 HG2 -0.08 -0.14 0.08 -0.04 2.34 2.17 2z9sH1 GLU 55 HG3 0.00 0.19 0.07 -0.04 2.34 2.56 2z9sH1 ILE 56 H -0.10 0.55 -0.01 -0.55 8.25 8.14 2z9sH1 ILE 56 HA 0.11 -0.03 0.27 -0.75 4.18 3.78 2z9sH1 ILE 56 HB -0.32 0.13 0.03 -0.04 1.89 1.69 2z9sH1 ILE 56 HG12 -0.26 -0.05 -0.09 -0.04 1.49 1.06 2z9sH1 ILE 56 HG13 -0.24 0.19 -0.10 -0.04 1.21 1.01 2z9sH1 ILE 56 HG23 -0.18 -0.00 -0.12 -0.04 0.93 0.58 2z9sH1 ILE 56 HD13 -0.90 -0.01 -0.18 -0.04 0.88 -0.25 2z9sH1 ILE 57 H -0.15 0.61 -0.37 -0.55 8.25 7.79 2z9sH1 ILE 57 HA -0.11 0.05 0.47 -0.75 4.18 3.84 2z9sH1 ILE 57 HB -0.11 0.08 0.16 -0.04 1.89 1.98 2z9sH1 ILE 57 HG12 -0.19 0.06 0.08 -0.04 1.49 1.39 2z9sH1 ILE 57 HG13 -0.24 0.16 0.12 -0.04 1.21 1.22 2z9sH1 ILE 57 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.72 2z9sH1 ILE 57 HD13 -0.13 -0.00 -0.01 -0.04 0.88 0.70 2z9sH1 ALA 58 H -0.16 0.53 -0.04 -0.55 8.40 8.18 2z9sH1 ALA 58 HA -0.11 -0.01 0.44 -0.75 4.34 3.91 2z9sH1 ALA 58 HB3 -0.31 0.00 0.16 -0.04 1.41 1.23 2z9sH1 PHE 59 H -0.19 0.53 -0.20 -0.55 8.34 7.93 2z9sH1 PHE 59 HA 0.00 -0.00 0.40 -0.75 4.62 4.27 2z9sH1 PHE 59 HB2 -0.20 0.12 0.03 -0.04 3.15 3.05 2z9sH1 PHE 59 HB3 -0.19 -0.00 -0.13 -0.04 3.06 2.70 2z9sH1 PHE 59 HD2 -0.61 0.02 -0.14 -0.04 7.28 6.51 2z9sH1 PHE 59 HE2 -0.38 -0.01 -0.12 -0.04 7.38 6.83 2z9sH1 PHE 59 HZ -0.19 -0.05 -0.17 -0.04 7.32 6.86 2z9sH1 SER 60 H 0.06 0.62 -0.03 -0.55 8.46 8.57 2z9sH1 SER 60 HA 0.06 -0.06 0.34 -0.75 4.49 4.08 2z9sH1 SER 60 HB2 -0.01 0.08 0.18 -0.04 3.95 4.16 2z9sH1 SER 60 HB3 -0.03 0.15 0.16 -0.04 3.93 4.17 2z9sH1 ASP 61 H 0.03 0.37 -0.52 -0.55 8.40 7.73 2z9sH1 ASP 61 HA 0.02 0.13 0.75 -0.75 4.63 4.78 2z9sH1 ASP 61 HB2 0.00 0.04 0.19 -0.04 2.71 2.91 2z9sH1 ASP 61 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 2z9sH1 ARG 62 H 0.08 0.51 0.15 -0.55 8.46 8.64 2z9sH1 ARG 62 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 2z9sH1 ARG 62 HB2 0.32 0.06 0.02 -0.04 1.90 2.26 2z9sH1 ARG 62 HB3 0.07 -0.08 0.12 -0.04 1.80 1.87 2z9sH1 ARG 62 HG2 0.03 0.23 0.24 -0.04 1.67 2.14 2z9sH1 ARG 62 HG3 0.04 -0.11 0.02 -0.04 1.67 1.58 2z9sH1 ARG 62 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2z9sH1 ARG 62 HD3 -0.01 0.00 0.04 -0.04 3.22 3.20 2z9sH1 ALA 63 H 0.15 0.16 -1.35 -0.55 8.40 6.80 2z9sH1 ALA 63 HA 0.28 -0.01 0.25 -0.75 4.34 4.11 2z9sH1 ALA 63 HB3 0.08 0.03 -0.02 -0.04 1.41 1.47 2z9sH1 GLU 64 H 0.08 0.31 -0.18 -0.55 8.60 8.26 2z9sH1 GLU 64 HA 0.07 0.03 0.39 -0.75 4.29 4.03 2z9sH1 GLU 64 HB2 0.04 0.07 0.12 -0.04 2.09 2.27 2z9sH1 GLU 64 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 2z9sH1 GLU 64 HG2 0.04 0.03 0.06 -0.04 2.34 2.42 2z9sH1 GLU 64 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2z9sH1 GLU 65 H 0.03 0.24 -0.08 -0.55 8.60 8.24 2z9sH1 GLU 65 HA -0.05 -0.01 0.37 -0.75 4.29 3.84 2z9sH1 GLU 65 HB2 -0.18 0.18 0.12 -0.04 2.09 2.17 2z9sH1 GLU 65 HB3 -0.22 -0.04 0.03 -0.04 1.99 1.73 2z9sH1 GLU 65 HG2 -0.06 -0.02 0.06 -0.04 2.34 2.29 2z9sH1 GLU 65 HG3 -0.03 -0.02 0.12 -0.04 2.34 2.37 2z9sH1 PHE 66 H 0.16 0.40 -0.42 -0.55 8.34 7.93 2z9sH1 PHE 66 HA 0.03 -0.00 0.48 -0.75 4.62 4.37 2z9sH1 PHE 66 HB2 0.03 0.20 0.14 -0.04 3.15 3.47 2z9sH1 PHE 66 HB3 0.02 0.13 -0.10 -0.04 3.06 3.06 2z9sH1 PHE 66 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 2z9sH1 PHE 66 HE2 0.18 -0.05 -0.15 -0.04 7.38 7.32 2z9sH1 PHE 66 HZ 0.26 -0.07 -0.10 -0.04 7.32 7.37 2z9sH1 LYS 67 H 0.15 0.49 0.13 -0.55 8.42 8.64 2z9sH1 LYS 67 HA 0.10 0.01 0.34 -0.75 4.32 4.03 2z9sH1 LYS 67 HB2 0.07 0.04 0.13 -0.04 1.87 2.06 2z9sH1 LYS 67 HB3 0.06 -0.06 0.05 -0.04 1.79 1.81 2z9sH1 LYS 67 HG2 0.11 0.16 -0.03 -0.04 1.46 1.66 2z9sH1 LYS 67 HG3 0.07 -0.07 -0.03 -0.04 1.46 1.39 2z9sH1 LYS 67 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 2z9sH1 LYS 67 HD3 0.09 0.08 -0.05 -0.04 1.68 1.75 2z9sH1 LYS 67 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 2z9sH1 LYS 67 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 2z9sH1 LYS 68 H 0.04 0.59 -0.37 -0.55 8.42 8.13 2z9sH1 LYS 68 HA 0.03 -0.03 0.41 -0.75 4.32 3.97 2z9sH1 LYS 68 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 2z9sH1 LYS 68 HB3 -0.01 0.26 0.17 -0.04 1.79 2.17 2z9sH1 LYS 68 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.35 2z9sH1 LYS 68 HG3 -0.01 0.07 -0.43 -0.04 1.46 1.05 2z9sH1 LYS 68 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.55 2z9sH1 LYS 68 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2z9sH1 LYS 68 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2z9sH1 LYS 68 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 2z9sH1 LEU 69 H 0.02 0.36 -0.24 -0.55 8.37 7.96 2z9sH1 LEU 69 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2z9sH1 LEU 69 HB2 0.05 0.10 0.15 -0.04 1.64 1.89 2z9sH1 LEU 69 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 2z9sH1 LEU 69 HG -0.05 0.08 0.07 -0.04 1.64 1.71 2z9sH1 LEU 69 HD13 -0.11 -0.04 0.00 -0.04 0.93 0.74 2z9sH1 LEU 69 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2z9sH1 ASN 70 H 0.06 0.47 -0.89 -0.55 8.53 7.62 2z9sH1 ASN 70 HA 0.08 0.05 0.30 -0.75 4.76 4.44 2z9sH1 ASN 70 HB2 0.07 0.01 0.07 -0.04 2.88 2.98 2z9sH1 ASN 70 HB3 0.09 0.02 -0.04 -0.04 2.79 2.82 2z9sH1 ASN 70 HD21 0.09 0.10 0.14 -0.04 7.03 7.31 2z9sH1 ASN 70 HD22 0.10 -0.03 0.14 -0.04 7.74 7.90 2z9sH1 CYS 71 H 0.13 0.37 -0.36 -0.55 8.50 8.09 2z9sH1 CYS 71 HA 0.18 0.14 0.96 -0.75 4.58 5.11 2z9sH1 CYS 71 HB2 0.18 0.13 -0.17 -0.04 2.97 3.07 2z9sH1 CYS 71 HB3 0.28 0.02 -0.06 -0.04 2.97 3.17 2z9sH1 GLN 72 H 0.07 0.65 0.17 -0.55 8.47 8.81 2z9sH1 GLN 72 HA -0.02 0.09 0.67 -0.75 4.36 4.35 2z9sH1 GLN 72 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 2z9sH1 GLN 72 HB3 -0.17 0.08 0.09 -0.04 2.02 1.98 2z9sH1 GLN 72 HG2 -1.32 -0.03 -0.08 -0.04 2.40 0.93 2z9sH1 GLN 72 HG3 -0.46 0.00 -0.29 -0.04 2.39 1.61 2z9sH1 GLN 72 HE21 0.08 -0.01 0.02 -0.04 6.97 7.02 2z9sH1 GLN 72 HE22 0.20 0.01 -0.02 -0.04 7.69 7.84 2z9sH1 VAL 73 H -0.13 0.22 0.19 -0.55 8.24 7.97 2z9sH1 VAL 73 HA -0.20 0.27 1.09 -0.75 4.13 4.53 2z9sH1 VAL 73 HB -0.20 -0.01 0.05 -0.04 2.12 1.91 2z9sH1 VAL 73 HG13 -0.39 -0.00 -0.13 -0.04 0.97 0.40 2z9sH1 VAL 73 HG23 -0.73 0.01 -0.23 -0.04 0.95 -0.04 2z9sH1 ILE 74 H 0.02 0.58 0.32 -0.55 8.25 8.62 2z9sH1 ILE 74 HA -0.05 0.21 0.88 -0.75 4.18 4.46 2z9sH1 ILE 74 HB 0.03 -0.08 -0.03 -0.04 1.89 1.77 2z9sH1 ILE 74 HG12 -0.29 0.18 -0.50 -0.04 1.49 0.84 2z9sH1 ILE 74 HG13 -0.21 -0.03 -0.47 -0.04 1.21 0.47 2z9sH1 ILE 74 HG23 -0.05 0.02 -0.03 -0.04 0.93 0.82 2z9sH1 ILE 74 HD13 -0.38 -0.01 -0.19 -0.04 0.88 0.26 2z9sH1 GLY 75 H -0.19 0.53 0.32 -0.55 8.43 8.54 2z9sH1 GLY 75 HA2 -1.77 0.32 1.03 -0.51 4.01 3.09 2z9sH1 GLY 75 HA3 -1.01 -0.04 0.31 -0.51 4.01 2.76 2z9sH1 ALA 76 H -0.42 0.31 0.32 -0.55 8.40 8.06 2z9sH1 ALA 76 HA -0.04 0.21 0.72 -0.75 4.34 4.47 2z9sH1 ALA 76 HB3 -0.46 0.00 -0.14 -0.04 1.41 0.78 2z9sH1 SER 77 H -0.07 0.53 0.34 -0.55 8.46 8.72 2z9sH1 SER 77 HA -0.25 0.18 0.66 -0.75 4.49 4.33 2z9sH1 SER 77 HB2 -0.36 0.06 0.12 -0.04 3.95 3.72 2z9sH1 SER 77 HB3 -1.47 0.13 -0.17 -0.04 3.93 2.37 2z9sH1 VAL 78 H -0.12 0.31 0.27 -0.55 8.24 8.16 2z9sH1 VAL 78 HA -0.05 0.12 0.65 -0.75 4.13 4.10 2z9sH1 VAL 78 HB -0.05 0.02 0.21 -0.04 2.12 2.26 2z9sH1 VAL 78 HG13 -0.07 0.01 0.07 -0.04 0.97 0.94 2z9sH1 VAL 78 HG23 -0.07 0.08 0.13 -0.04 0.95 1.04 2z9sH1 ASP 79 H -0.04 -0.00 -0.17 -0.55 8.40 7.64 2z9sH1 ASP 79 HA -0.03 0.05 0.42 -0.75 4.63 4.32 2z9sH1 ASP 79 HB2 0.20 0.04 -0.04 -0.04 2.71 2.88 2z9sH1 ASP 79 HB3 0.06 0.00 0.01 -0.04 2.70 2.74 2z9sH1 SER 80 H -0.02 0.09 0.17 -0.55 8.46 8.15 2z9sH1 SER 80 HA -0.06 0.16 0.36 -0.75 4.49 4.19 2z9sH1 SER 80 HB2 -0.01 -0.02 0.21 -0.04 3.95 4.08 2z9sH1 SER 80 HB3 0.02 0.15 0.19 -0.04 3.93 4.24 2z9sH1 HIS 81 H 0.12 0.18 0.18 -0.55 8.41 8.34 2z9sH1 HIS 81 HA -0.30 0.21 0.53 -0.75 4.63 4.33 2z9sH1 HIS 81 HB2 -0.28 0.06 -0.06 -0.04 3.26 2.94 2z9sH1 HIS 81 HB3 -0.29 0.11 -0.01 -0.04 3.20 2.97 2z9sH1 HIS 81 HD2 -2.72 0.05 -0.10 -0.04 6.97 4.16 2z9sH1 HIS 81 HE1 -0.32 0.04 0.05 -0.04 7.75 7.48 2z9sH1 PHE 82 H -0.64 0.06 -0.07 -0.55 8.34 7.14 2z9sH1 PHE 82 HA -0.01 0.15 0.39 -0.75 4.62 4.39 2z9sH1 PHE 82 HB2 -0.19 -0.07 0.06 -0.04 3.15 2.91 2z9sH1 PHE 82 HB3 -0.06 0.10 -0.03 -0.04 3.06 3.03 2z9sH1 PHE 82 HD2 -0.16 0.00 0.04 -0.04 7.28 7.12 2z9sH1 PHE 82 HE2 -0.05 0.03 0.01 -0.04 7.38 7.34 2z9sH1 PHE 82 HZ -0.06 0.04 0.01 -0.04 7.32 7.26 2z9sH1 CYS 83 H 0.10 -0.02 -0.41 -0.55 8.50 7.63 2z9sH1 CYS 83 HA 0.23 0.12 0.35 -0.75 4.58 4.53 2z9sH1 CYS 83 HB2 0.13 -0.01 0.03 -0.04 2.97 3.08 2z9sH1 CYS 83 HB3 0.10 0.07 -0.02 -0.04 2.97 3.08 2z9sH1 HIS 84 H 0.22 0.27 -0.43 -0.55 8.41 7.93 2z9sH1 HIS 84 HA 0.18 -0.00 0.27 -0.75 4.63 4.32 2z9sH1 HIS 84 HB2 0.15 0.04 0.20 -0.04 3.26 3.62 2z9sH1 HIS 84 HB3 0.16 0.02 -0.07 -0.04 3.20 3.27 2z9sH1 HIS 84 HD2 0.09 -0.16 -0.19 -0.04 6.97 6.66 2z9sH1 HIS 84 HE1 0.03 0.25 -0.29 -0.04 7.75 7.70 2z9sH1 LEU 85 H 0.31 0.54 -0.17 -0.55 8.37 8.51 2z9sH1 LEU 85 HA 0.18 0.06 0.40 -0.75 4.35 4.23 2z9sH1 LEU 85 HB2 0.34 0.02 0.10 -0.04 1.64 2.05 2z9sH1 LEU 85 HB3 0.30 0.05 0.15 -0.04 1.64 2.11 2z9sH1 LEU 85 HG 0.15 -0.00 -0.22 -0.04 1.64 1.53 2z9sH1 LEU 85 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2z9sH1 LEU 85 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 2z9sH1 ALA 86 H 0.26 0.47 -0.15 -0.55 8.40 8.43 2z9sH1 ALA 86 HA 0.21 0.03 0.31 -0.75 4.34 4.13 2z9sH1 ALA 86 HB3 0.29 0.02 0.06 -0.04 1.41 1.73 2z9sH1 TRP 87 H 0.31 0.33 -0.67 -0.55 7.97 7.39 2z9sH1 TRP 87 HA 0.08 0.08 0.42 -0.75 4.62 4.45 2z9sH1 TRP 87 HB2 -0.66 0.02 0.02 -0.04 3.23 2.57 2z9sH1 TRP 87 HB3 -0.23 0.13 0.06 -0.04 3.23 3.16 2z9sH1 TRP 87 HD1 0.08 0.02 0.03 -0.04 7.22 7.32 2z9sH1 TRP 87 HE1 0.06 0.40 -0.05 -0.04 10.20 10.57 2z9sH1 TRP 87 HE3 -0.27 0.06 -0.05 -0.04 7.59 7.30 2z9sH1 TRP 87 HZ2 -0.06 0.23 0.04 -0.04 7.44 7.61 2z9sH1 TRP 87 HZ3 -0.24 0.03 -0.07 -0.04 7.13 6.81 2z9sH1 TRP 87 HH2 -0.14 -0.05 -0.05 -0.04 7.19 6.90 2z9sH1 ILE 88 H 0.14 0.45 0.03 -0.55 8.25 8.32 2z9sH1 ILE 88 HA -0.18 -0.08 0.51 -0.75 4.18 3.68 2z9sH1 ILE 88 HB -0.06 0.18 -0.05 -0.04 1.89 1.91 2z9sH1 ILE 88 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.42 2z9sH1 ILE 88 HG13 0.07 0.23 0.06 -0.04 1.21 1.52 2z9sH1 ILE 88 HG23 -0.01 0.06 0.02 -0.04 0.93 0.97 2z9sH1 ILE 88 HD13 0.01 -0.04 -0.41 -0.04 0.88 0.39 2z9sH1 ASN 89 H 0.13 0.59 -0.35 -0.55 8.53 8.35 2z9sH1 ASN 89 HA 0.05 0.04 0.50 -0.75 4.76 4.61 2z9sH1 ASN 89 HB2 0.13 0.04 0.06 -0.04 2.88 3.07 2z9sH1 ASN 89 HB3 0.09 -0.07 0.17 -0.04 2.79 2.94 2z9sH1 ASN 89 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2z9sH1 ASN 89 HD22 0.09 -0.05 -0.09 -0.04 7.74 7.65 2z9sH1 THR 90 H 0.06 0.37 -0.77 -0.55 8.28 7.40 2z9sH1 THR 90 HA 0.13 0.16 0.76 -0.75 4.39 4.69 2z9sH1 THR 90 HB 0.27 0.03 0.14 -0.04 4.32 4.72 2z9sH1 THR 90 HG23 0.25 -0.00 -0.17 -0.04 1.22 1.26 2z9sH1 PRO 91 HA 0.02 0.05 0.46 -0.51 4.44 4.46 2z9sH1 PRO 91 HB2 0.04 -0.09 0.06 -0.04 2.28 2.25 2z9sH1 PRO 91 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 2z9sH1 PRO 91 HG2 0.07 -0.03 0.11 -0.04 2.03 2.13 2z9sH1 PRO 91 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 2z9sH1 PRO 91 HD2 0.09 0.16 0.20 -0.04 3.68 4.09 2z9sH1 PRO 91 HD3 0.06 0.16 0.12 -0.04 3.65 3.94 2z9sH1 LYS 92 H -0.01 0.20 0.13 -0.55 8.42 8.18 2z9sH1 LYS 92 HA -0.02 0.22 0.14 -0.75 4.32 3.91 2z9sH1 LYS 92 HB2 -0.06 0.13 -0.17 -0.04 1.87 1.73 2z9sH1 LYS 92 HB3 -0.02 -0.08 -0.01 -0.04 1.79 1.64 2z9sH1 LYS 92 HG2 -0.02 -0.07 -0.15 -0.04 1.46 1.18 2z9sH1 LYS 92 HG3 -0.05 0.10 0.03 -0.04 1.46 1.49 2z9sH1 LYS 92 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 2z9sH1 LYS 92 HD3 -0.09 0.16 -0.04 -0.04 1.68 1.67 2z9sH1 LYS 92 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2z9sH1 LYS 92 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2z9sH1 LYS 93 H 0.03 -0.05 -0.85 -0.55 8.42 7.00 2z9sH1 LYS 93 HA 0.03 0.09 0.36 -0.75 4.32 4.03 2z9sH1 LYS 93 HB2 0.02 -0.06 0.01 -0.04 1.87 1.81 2z9sH1 LYS 93 HB3 0.04 0.04 -0.07 -0.04 1.79 1.75 2z9sH1 LYS 93 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2z9sH1 LYS 93 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 2z9sH1 LYS 93 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 2z9sH1 LYS 93 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 2z9sH1 LYS 93 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 2z9sH1 LYS 93 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2z9sH1 GLN 94 H 0.08 0.55 -0.23 -0.55 8.47 8.32 2z9sH1 GLN 94 HA 0.09 0.21 0.89 -0.75 4.36 4.80 2z9sH1 GLN 94 HB2 0.10 0.00 0.19 -0.04 2.15 2.40 2z9sH1 GLN 94 HB3 0.07 -0.01 -0.02 -0.04 2.02 2.02 2z9sH1 GLN 94 HG2 0.08 0.07 0.06 -0.04 2.40 2.57 2z9sH1 GLN 94 HG3 0.11 0.02 0.02 -0.04 2.39 2.50 2z9sH1 GLN 94 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2z9sH1 GLN 94 HE22 0.05 0.04 -0.05 -0.04 7.69 7.69 2z9sH1 GLY 95 H 0.11 0.35 -0.31 -0.55 8.43 8.03 2z9sH1 GLY 95 HA2 0.21 0.01 0.30 -0.51 4.01 4.03 2z9sH1 GLY 95 HA3 0.32 0.10 0.54 -0.51 4.01 4.46 2z9sH1 GLY 96 H 0.15 0.09 -0.48 -0.55 8.43 7.64 2z9sH1 GLY 96 HA2 0.15 0.06 0.38 -0.51 4.01 4.09 2z9sH1 GLY 96 HA3 0.06 0.18 -0.00 -0.51 4.01 3.74 2z9sH1 LEU 97 H -0.41 0.38 0.25 -0.55 8.37 8.04 2z9sH1 LEU 97 HA -0.46 0.15 0.87 -0.75 4.35 4.15 2z9sH1 LEU 97 HB2 -0.48 -0.03 -0.01 -0.04 1.64 1.09 2z9sH1 LEU 97 HB3 -0.44 0.03 -0.02 -0.04 1.64 1.17 2z9sH1 LEU 97 HG -2.57 -0.01 -0.20 -0.04 1.64 -1.19 2z9sH1 LEU 97 HD13 -0.59 -0.02 -0.11 -0.04 0.93 0.17 2z9sH1 LEU 97 HD23 -1.11 -0.00 -0.07 -0.04 0.89 -0.34 2z9sH1 GLY 98 H -0.14 0.10 0.31 -0.55 8.43 8.15 2z9sH1 GLY 98 HA2 -0.04 0.09 0.44 -0.51 4.01 3.98 2z9sH1 GLY 98 HA3 -0.07 -0.03 0.47 -0.51 4.01 3.87 2z9sH1 PRO 99 HA -0.03 -0.01 0.40 -0.51 4.44 4.29 2z9sH1 PRO 99 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.26 2z9sH1 PRO 99 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2z9sH1 PRO 99 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2z9sH1 PRO 99 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2z9sH1 PRO 99 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 2z9sH1 PRO 99 HD3 -0.02 0.06 0.21 -0.04 3.65 3.86 2z9sH1 MET 100 H -0.02 0.22 0.21 -0.55 8.47 8.33 2z9sH1 MET 100 HA -0.04 0.14 0.97 -0.75 4.52 4.83 2z9sH1 MET 100 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 2z9sH1 MET 100 HB3 -0.02 0.03 0.06 -0.04 2.03 2.05 2z9sH1 MET 100 HG2 -0.10 0.29 -0.25 -0.04 2.63 2.52 2z9sH1 MET 100 HG3 -0.09 -0.08 -0.08 -0.04 2.56 2.27 2z9sH1 MET 100 HE3 -0.13 0.08 -0.01 -0.04 2.10 2.00 2z9sH1 ASN 101 H 0.00 0.17 0.26 -0.55 8.53 8.41 2z9sH1 ASN 101 HA 0.01 0.13 0.79 -0.75 4.76 4.94 2z9sH1 ASN 101 HB2 0.03 0.18 0.19 -0.04 2.88 3.24 2z9sH1 ASN 101 HB3 0.03 -0.08 0.17 -0.04 2.79 2.87 2z9sH1 ASN 101 HD21 0.01 -0.12 0.03 -0.04 7.03 6.90 2z9sH1 ASN 101 HD22 0.02 0.82 0.35 -0.04 7.74 8.89 2z9sH1 ILE 102 H 0.01 -0.05 0.06 -0.55 8.25 7.72 2z9sH1 ILE 102 HA 0.01 0.23 0.76 -0.75 4.18 4.43 2z9sH1 ILE 102 HB 0.04 -0.10 0.01 -0.04 1.89 1.80 2z9sH1 ILE 102 HG12 0.08 -0.11 -0.20 -0.04 1.49 1.23 2z9sH1 ILE 102 HG13 0.01 0.27 -0.03 -0.04 1.21 1.42 2z9sH1 ILE 102 HG23 0.06 0.02 -0.26 -0.04 0.93 0.70 2z9sH1 ILE 102 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 2z9sH1 PRO 103 HA 0.04 0.31 0.80 -0.51 4.44 5.08 2z9sH1 PRO 103 HB2 0.02 -0.05 -0.07 -0.04 2.28 2.14 2z9sH1 PRO 103 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 2z9sH1 PRO 103 HG2 -0.04 0.04 0.09 -0.04 2.03 2.07 2z9sH1 PRO 103 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 2z9sH1 PRO 103 HD2 -0.04 0.11 0.44 -0.04 3.68 4.15 2z9sH1 PRO 103 HD3 -0.02 0.15 0.34 -0.04 3.65 4.08 2z9sH1 LEU 104 H 0.08 0.50 0.20 -0.55 8.37 8.60 2z9sH1 LEU 104 HA 0.02 0.22 1.02 -0.75 4.35 4.85 2z9sH1 LEU 104 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 2z9sH1 LEU 104 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.49 2z9sH1 LEU 104 HG -0.16 -0.05 -0.12 -0.04 1.64 1.27 2z9sH1 LEU 104 HD13 -0.03 0.02 -0.30 -0.04 0.93 0.57 2z9sH1 LEU 104 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.66 2z9sH1 VAL 105 H 0.02 0.93 0.33 -0.55 8.24 8.97 2z9sH1 VAL 105 HA 0.04 0.08 0.70 -0.75 4.13 4.20 2z9sH1 VAL 105 HB -0.07 0.18 0.07 -0.04 2.12 2.25 2z9sH1 VAL 105 HG13 -0.17 -0.05 -0.31 -0.04 0.97 0.40 2z9sH1 VAL 105 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.74 2z9sH1 SER 106 H -0.06 0.49 0.29 -0.55 8.46 8.63 2z9sH1 SER 106 HA -0.14 0.25 0.88 -0.75 4.49 4.72 2z9sH1 SER 106 HB2 -0.30 -0.01 -0.06 -0.04 3.95 3.54 2z9sH1 SER 106 HB3 -0.16 -0.01 0.24 -0.04 3.93 3.96 2z9sH1 ASP 107 H -0.06 0.68 0.21 -0.55 8.40 8.68 2z9sH1 ASP 107 HA -0.03 0.09 0.85 -0.75 4.63 4.78 2z9sH1 ASP 107 HB2 -0.00 0.06 -0.13 -0.04 2.71 2.60 2z9sH1 ASP 107 HB3 0.02 0.21 0.01 -0.04 2.70 2.90 2z9sH1 PRO 108 HA -0.03 0.30 0.62 -0.51 4.44 4.81 2z9sH1 PRO 108 HB2 -0.01 0.05 0.03 -0.04 2.28 2.30 2z9sH1 PRO 108 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2z9sH1 PRO 108 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 2z9sH1 PRO 108 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2z9sH1 PRO 108 HD2 -0.04 0.15 0.17 -0.04 3.68 3.92 2z9sH1 PRO 108 HD3 -0.06 0.11 -0.39 -0.04 3.65 3.26 2z9sH1 LYS 109 H -0.01 0.10 -0.06 -0.55 8.42 7.89 2z9sH1 LYS 109 HA -0.01 0.20 0.51 -0.75 4.32 4.27 2z9sH1 LYS 109 HB2 0.00 -0.14 0.08 -0.04 1.87 1.78 2z9sH1 LYS 109 HB3 0.00 0.07 0.12 -0.04 1.79 1.94 2z9sH1 LYS 109 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2z9sH1 LYS 109 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 2z9sH1 LYS 109 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 2z9sH1 LYS 109 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2z9sH1 LYS 109 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 2z9sH1 LYS 109 HE3 -0.00 -0.02 0.14 -0.04 2.99 3.07 2z9sH1 ARG 110 H -0.02 0.23 -0.66 -0.55 8.46 7.46 2z9sH1 ARG 110 HA -0.03 0.07 0.22 -0.75 4.34 3.85 2z9sH1 ARG 110 HB2 -0.02 0.26 -0.30 -0.04 1.90 1.79 2z9sH1 ARG 110 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.75 2z9sH1 ARG 110 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.55 2z9sH1 ARG 110 HG3 -0.06 -0.09 -0.05 -0.04 1.67 1.44 2z9sH1 ARG 110 HD2 -0.04 0.04 0.03 -0.04 3.22 3.22 2z9sH1 ARG 110 HD3 -0.03 0.17 -0.16 -0.04 3.22 3.16 2z9sH1 THR 111 H 0.01 -0.05 -0.82 -0.55 8.28 6.87 2z9sH1 THR 111 HA 0.01 0.18 0.41 -0.75 4.39 4.25 2z9sH1 THR 111 HB 0.03 0.08 -0.08 -0.04 4.32 4.31 2z9sH1 THR 111 HG23 0.01 0.08 -0.05 -0.04 1.22 1.22 2z9sH1 ILE 112 H 0.06 0.08 -0.06 -0.55 8.25 7.78 2z9sH1 ILE 112 HA 0.19 0.19 0.34 -0.75 4.18 4.15 2z9sH1 ILE 112 HB 0.16 0.10 -0.01 -0.04 1.89 2.09 2z9sH1 ILE 112 HG12 -0.09 0.03 -0.21 -0.04 1.49 1.18 2z9sH1 ILE 112 HG13 0.36 -0.02 -0.53 -0.04 1.21 0.97 2z9sH1 ILE 112 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 2z9sH1 ILE 112 HD13 0.38 0.02 -0.20 -0.04 0.88 1.04 2z9sH1 ALA 113 H 0.04 0.01 -0.54 -0.55 8.40 7.37 2z9sH1 ALA 113 HA -0.50 0.10 0.18 -0.75 4.34 3.37 2z9sH1 ALA 113 HB3 -0.19 0.05 -0.13 -0.04 1.41 1.10 2z9sH1 GLN 114 H -0.02 0.43 -0.21 -0.55 8.47 8.11 2z9sH1 GLN 114 HA -0.02 -0.08 0.38 -0.75 4.36 3.89 2z9sH1 GLN 114 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 2z9sH1 GLN 114 HB3 0.01 0.21 0.21 -0.04 2.02 2.41 2z9sH1 GLN 114 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 2z9sH1 GLN 114 HG3 -0.01 0.03 -0.22 -0.04 2.39 2.15 2z9sH1 GLN 114 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 2z9sH1 GLN 114 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 2z9sH1 ASP 115 H 0.06 0.53 -0.36 -0.55 8.40 8.08 2z9sH1 ASP 115 HA -0.03 0.02 0.36 -0.75 4.63 4.22 2z9sH1 ASP 115 HB2 0.18 0.03 0.18 -0.04 2.71 3.07 2z9sH1 ASP 115 HB3 0.01 0.00 -0.07 -0.04 2.70 2.60 2z9sH1 TYR 116 H 0.17 0.45 -0.25 -0.55 8.29 8.11 2z9sH1 TYR 116 HA -0.17 0.10 0.78 -0.75 4.56 4.52 2z9sH1 TYR 116 HB2 -0.20 -0.02 0.02 -0.04 3.06 2.81 2z9sH1 TYR 116 HB3 -0.57 -0.03 -0.00 -0.04 2.98 2.34 2z9sH1 TYR 116 HD2 -1.29 0.12 -0.07 -0.04 7.15 5.86 2z9sH1 TYR 116 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.75 2z9sH1 GLY 117 H 0.01 0.38 -0.38 -0.55 8.43 7.89 2z9sH1 GLY 117 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 2z9sH1 GLY 117 HA3 0.04 0.03 0.22 -0.51 4.01 3.79 2z9sH1 VAL 118 H -0.04 0.25 -0.19 -0.55 8.24 7.72 2z9sH1 VAL 118 HA 0.15 0.27 0.75 -0.75 4.13 4.55 2z9sH1 VAL 118 HB 0.03 -0.19 0.08 -0.04 2.12 2.00 2z9sH1 VAL 118 HG13 0.33 0.07 -0.27 -0.04 0.97 1.06 2z9sH1 VAL 118 HG23 -0.65 0.01 -0.18 -0.04 0.95 0.09 2z9sH1 LEU 119 H -0.02 0.12 -0.19 -0.55 8.37 7.74 2z9sH1 LEU 119 HA -0.13 0.09 0.54 -0.75 4.35 4.10 2z9sH1 LEU 119 HB2 -0.10 -0.07 -0.19 -0.04 1.64 1.23 2z9sH1 LEU 119 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.59 2z9sH1 LEU 119 HG -0.09 0.01 -0.41 -0.04 1.64 1.12 2z9sH1 LEU 119 HD13 -0.06 0.03 -0.08 -0.04 0.93 0.78 2z9sH1 LEU 119 HD23 -0.03 -0.05 -0.19 -0.04 0.89 0.58 2z9sH1 LYS 120 H -0.25 0.78 0.16 -0.55 8.42 8.56 2z9sH1 LYS 120 HA 0.03 0.11 0.57 -0.75 4.32 4.27 2z9sH1 LYS 120 HB2 -1.21 0.06 0.01 -0.04 1.87 0.68 2z9sH1 LYS 120 HB3 -0.41 0.10 0.25 -0.04 1.79 1.69 2z9sH1 LYS 120 HG2 -0.10 -0.14 -0.04 -0.04 1.46 1.13 2z9sH1 LYS 120 HG3 0.01 0.02 -0.01 -0.04 1.46 1.45 2z9sH1 LYS 120 HD2 -0.76 0.05 -0.02 -0.04 1.69 0.92 2z9sH1 LYS 120 HD3 -0.24 -0.01 -0.01 -0.04 1.68 1.37 2z9sH1 LYS 120 HE2 0.21 0.00 -0.02 -0.04 2.99 3.14 2z9sH1 LYS 120 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2z9sH1 ALA 121 H -0.01 0.49 -0.14 -0.55 8.40 8.20 2z9sH1 ALA 121 HA -0.04 0.02 0.30 -0.75 4.34 3.86 2z9sH1 ALA 121 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2z9sH1 ASP 122 H -0.01 0.10 -0.26 -0.55 8.40 7.69 2z9sH1 ASP 122 HA -0.01 0.08 0.36 -0.75 4.63 4.30 2z9sH1 ASP 122 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 2z9sH1 ASP 122 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 2z9sH1 GLU 123 H -0.07 0.52 -0.46 -0.55 8.60 8.04 2z9sH1 GLU 123 HA -0.05 0.17 0.79 -0.75 4.29 4.46 2z9sH1 GLU 123 HB2 -0.07 -0.04 -0.16 -0.04 2.09 1.78 2z9sH1 GLU 123 HB3 -0.13 0.01 0.04 -0.04 1.99 1.86 2z9sH1 GLU 123 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 2z9sH1 GLU 123 HG3 -0.05 0.04 0.14 -0.04 2.34 2.42 2z9sH1 GLY 124 H -0.07 0.19 0.04 -0.55 8.43 8.05 2z9sH1 GLY 124 HA2 -0.06 -0.04 0.25 -0.51 4.01 3.64 2z9sH1 GLY 124 HA3 -0.06 0.06 0.38 -0.51 4.01 3.89 2z9sH1 ILE 125 H -0.14 0.21 -0.30 -0.55 8.25 7.47 2z9sH1 ILE 125 HA -0.13 0.11 0.86 -0.75 4.18 4.27 2z9sH1 ILE 125 HB -0.13 0.05 -0.17 -0.04 1.89 1.60 2z9sH1 ILE 125 HG12 -0.10 -0.08 -0.10 -0.04 1.49 1.17 2z9sH1 ILE 125 HG13 -0.11 0.15 0.09 -0.04 1.21 1.29 2z9sH1 ILE 125 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.55 2z9sH1 ILE 125 HD13 -0.08 0.14 -0.05 -0.04 0.88 0.85 2z9sH1 SER 126 H -0.15 0.17 0.17 -0.55 8.46 8.10 2z9sH1 SER 126 HA -0.22 0.06 0.65 -0.75 4.49 4.22 2z9sH1 SER 126 HB2 -0.28 0.01 0.05 -0.04 3.95 3.69 2z9sH1 SER 126 HB3 -0.23 -0.11 -0.01 -0.04 3.93 3.54 2z9sH1 PHE 127 H 0.04 0.26 0.20 -0.55 8.34 8.29 2z9sH1 PHE 127 HA 0.01 0.15 0.82 -0.75 4.62 4.84 2z9sH1 PHE 127 HB2 -0.02 0.04 0.04 -0.04 3.15 3.17 2z9sH1 PHE 127 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2z9sH1 PHE 127 HD2 -0.00 0.04 -0.12 -0.04 7.28 7.15 2z9sH1 PHE 127 HE2 0.00 -0.06 -0.08 -0.04 7.38 7.20 2z9sH1 PHE 127 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.21 2z9sH1 ARG 128 H 0.29 0.41 0.10 -0.55 8.46 8.70 2z9sH1 ARG 128 HA 0.21 0.30 0.63 -0.75 4.34 4.72 2z9sH1 ARG 128 HB2 0.13 0.21 0.25 -0.04 1.90 2.45 2z9sH1 ARG 128 HB3 0.13 -0.06 0.16 -0.04 1.80 1.99 2z9sH1 ARG 128 HG2 0.19 -0.04 0.04 -0.04 1.67 1.82 2z9sH1 ARG 128 HG3 0.18 -0.11 -0.04 -0.04 1.67 1.66 2z9sH1 ARG 128 HD2 0.12 0.32 -0.08 -0.04 3.22 3.54 2z9sH1 ARG 128 HD3 0.11 -0.12 -0.10 -0.04 3.22 3.07 2z9sH1 GLY 129 H 0.20 0.40 -0.03 -0.55 8.43 8.45 2z9sH1 GLY 129 HA2 -0.09 0.28 0.93 -0.51 4.01 4.63 2z9sH1 GLY 129 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 2z9sH1 LEU 130 H -0.36 0.97 0.49 -0.55 8.37 8.92 2z9sH1 LEU 130 HA -0.02 0.24 1.07 -0.75 4.35 4.89 2z9sH1 LEU 130 HB2 0.04 -0.01 -0.12 -0.04 1.64 1.51 2z9sH1 LEU 130 HB3 -0.03 -0.10 0.15 -0.04 1.64 1.61 2z9sH1 LEU 130 HG 0.10 -0.11 -0.11 -0.04 1.64 1.49 2z9sH1 LEU 130 HD13 0.08 0.01 -0.30 -0.04 0.93 0.68 2z9sH1 LEU 130 HD23 0.06 0.06 -0.13 -0.04 0.89 0.84 2z9sH1 PHE 131 H 0.17 0.96 0.37 -0.55 8.34 9.30 2z9sH1 PHE 131 HA 0.17 0.30 1.17 -0.75 4.62 5.50 2z9sH1 PHE 131 HB2 0.28 -0.03 0.15 -0.04 3.15 3.51 2z9sH1 PHE 131 HB3 0.33 -0.00 -0.01 -0.04 3.06 3.33 2z9sH1 PHE 131 HD2 0.10 0.04 -0.14 -0.04 7.28 7.25 2z9sH1 PHE 131 HE2 0.26 0.01 -0.14 -0.04 7.38 7.47 2z9sH1 PHE 131 HZ 0.19 0.07 -0.17 -0.04 7.32 7.37 2z9sH1 ILE 132 H 0.20 0.63 0.31 -0.55 8.25 8.84 2z9sH1 ILE 132 HA 0.18 0.33 1.12 -0.75 4.18 5.06 2z9sH1 ILE 132 HB 0.15 -0.09 0.19 -0.04 1.89 2.11 2z9sH1 ILE 132 HG12 0.17 0.02 -0.10 -0.04 1.49 1.55 2z9sH1 ILE 132 HG13 0.16 -0.00 -0.11 -0.04 1.21 1.22 2z9sH1 ILE 132 HG23 0.30 0.00 -0.14 -0.04 0.93 1.05 2z9sH1 ILE 132 HD13 0.25 -0.01 -0.05 -0.04 0.88 1.03 2z9sH1 ILE 133 H 0.10 0.72 0.33 -0.55 8.25 8.84 2z9sH1 ILE 133 HA -0.07 0.05 0.89 -0.75 4.18 4.30 2z9sH1 ILE 133 HB 0.06 -0.08 -0.21 -0.04 1.89 1.61 2z9sH1 ILE 133 HG12 -0.10 -0.02 -0.55 -0.04 1.49 0.77 2z9sH1 ILE 133 HG13 -0.01 0.03 -0.36 -0.04 1.21 0.83 2z9sH1 ILE 133 HG23 0.15 0.01 -0.10 -0.04 0.93 0.96 2z9sH1 ILE 133 HD13 -0.05 -0.00 -0.21 -0.04 0.88 0.58 2z9sH1 ASP 134 H -0.31 0.42 0.12 -0.55 8.40 8.08 2z9sH1 ASP 134 HA -1.38 0.17 0.73 -0.75 4.63 3.39 2z9sH1 ASP 134 HB2 -0.79 -0.12 0.20 -0.04 2.71 1.96 2z9sH1 ASP 134 HB3 -0.83 0.06 0.09 -0.04 2.70 1.98 2z9sH1 ASP 135 H -0.37 0.15 0.03 -0.55 8.40 7.66 2z9sH1 ASP 135 HA -0.05 0.44 0.17 -0.75 4.63 4.44 2z9sH1 ASP 135 HB2 0.03 0.02 -0.08 -0.04 2.71 2.64 2z9sH1 ASP 135 HB3 0.10 0.15 -0.24 -0.04 2.70 2.67 2z9sH1 LYS 136 H -0.10 0.05 -0.20 -0.55 8.42 7.61 2z9sH1 LYS 136 HA -0.04 0.13 0.50 -0.75 4.32 4.16 2z9sH1 LYS 136 HB2 -0.07 -0.06 -0.01 -0.04 1.87 1.69 2z9sH1 LYS 136 HB3 -0.04 0.04 0.09 -0.04 1.79 1.84 2z9sH1 LYS 136 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2z9sH1 LYS 136 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.34 2z9sH1 LYS 136 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 2z9sH1 LYS 136 HD3 -0.00 0.05 0.02 -0.04 1.68 1.71 2z9sH1 LYS 136 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2z9sH1 LYS 136 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2z9sH1 GLY 137 H -0.11 0.39 -0.71 -0.55 8.43 7.45 2z9sH1 GLY 137 HA2 -0.07 0.15 0.16 -0.51 4.01 3.73 2z9sH1 GLY 137 HA3 -0.06 0.09 0.51 -0.51 4.01 4.04 2z9sH1 ILE 138 H -0.11 -0.01 -0.22 -0.55 8.25 7.36 2z9sH1 ILE 138 HA -0.03 0.11 1.20 -0.75 4.18 4.70 2z9sH1 ILE 138 HB -0.04 0.09 -0.59 -0.04 1.89 1.31 2z9sH1 ILE 138 HG12 -0.06 0.02 -0.18 -0.04 1.49 1.23 2z9sH1 ILE 138 HG13 -0.10 -0.19 -0.15 -0.04 1.21 0.73 2z9sH1 ILE 138 HG23 -0.06 -0.01 -0.31 -0.04 0.93 0.51 2z9sH1 ILE 138 HD13 -0.04 0.03 -0.59 -0.04 0.88 0.24 2z9sH1 LEU 139 H 0.00 0.35 0.22 -0.55 8.37 8.40 2z9sH1 LEU 139 HA 0.04 -0.05 0.40 -0.75 4.35 3.99 2z9sH1 LEU 139 HB2 0.08 -0.05 0.05 -0.04 1.64 1.68 2z9sH1 LEU 139 HB3 0.05 0.29 0.13 -0.04 1.64 2.06 2z9sH1 LEU 139 HG 0.11 -0.10 -0.45 -0.04 1.64 1.16 2z9sH1 LEU 139 HD13 0.31 0.01 -0.16 -0.04 0.93 1.05 2z9sH1 LEU 139 HD23 0.11 0.03 -0.46 -0.04 0.89 0.53 2z9sH1 ARG 140 H -0.07 0.71 0.61 -0.55 8.46 9.16 2z9sH1 ARG 140 HA -0.18 0.13 1.04 -0.75 4.34 4.59 2z9sH1 ARG 140 HB2 -0.54 0.07 0.13 -0.04 1.90 1.51 2z9sH1 ARG 140 HB3 -1.29 -0.05 0.13 -0.04 1.80 0.55 2z9sH1 ARG 140 HG2 -0.26 0.05 0.13 -0.04 1.67 1.55 2z9sH1 ARG 140 HG3 -0.33 -0.06 0.03 -0.04 1.67 1.27 2z9sH1 ARG 140 HD2 -0.16 0.09 -0.19 -0.04 3.22 2.91 2z9sH1 ARG 140 HD3 -0.14 -0.05 -0.05 -0.04 3.22 2.94 2z9sH1 GLN 141 H 0.05 0.26 0.23 -0.55 8.47 8.46 2z9sH1 GLN 141 HA 0.12 0.10 0.62 -0.75 4.36 4.45 2z9sH1 GLN 141 HB2 0.26 0.12 -0.35 -0.04 2.15 2.14 2z9sH1 GLN 141 HB3 0.21 -0.10 0.00 -0.04 2.02 2.09 2z9sH1 GLN 141 HG2 0.20 0.02 0.11 -0.04 2.40 2.69 2z9sH1 GLN 141 HG3 0.33 -0.01 -0.02 -0.04 2.39 2.65 2z9sH1 GLN 141 HE21 0.08 -0.06 -0.28 -0.04 6.97 6.66 2z9sH1 GLN 141 HE22 0.10 0.03 -0.07 -0.04 7.69 7.72 2z9sH1 ILE 142 H 0.12 0.22 0.16 -0.55 8.25 8.20 2z9sH1 ILE 142 HA 0.02 0.34 1.23 -0.75 4.18 5.01 2z9sH1 ILE 142 HB 0.08 0.03 -0.03 -0.04 1.89 1.93 2z9sH1 ILE 142 HG12 0.12 -0.11 0.07 -0.04 1.49 1.53 2z9sH1 ILE 142 HG13 0.10 -0.00 0.02 -0.04 1.21 1.29 2z9sH1 ILE 142 HG23 0.54 -0.00 -0.22 -0.04 0.93 1.21 2z9sH1 ILE 142 HD13 0.17 0.02 -0.09 -0.04 0.88 0.93 2z9sH1 THR 143 H -0.19 0.88 0.42 -0.55 8.28 8.84 2z9sH1 THR 143 HA -0.02 0.15 0.97 -0.75 4.39 4.75 2z9sH1 THR 143 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 2z9sH1 THR 143 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.02 2z9sH1 ILE 144 H -0.03 0.24 0.16 -0.55 8.25 8.07 2z9sH1 ILE 144 HA -0.04 0.36 0.98 -0.75 4.18 4.73 2z9sH1 ILE 144 HB -0.06 -0.01 0.03 -0.04 1.89 1.81 2z9sH1 ILE 144 HG12 -0.07 -0.02 -0.13 -0.04 1.49 1.23 2z9sH1 ILE 144 HG13 -0.10 -0.15 -0.77 -0.04 1.21 0.15 2z9sH1 ILE 144 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.49 2z9sH1 ILE 144 HD13 0.04 0.03 -0.11 -0.04 0.88 0.80 2z9sH1 ASN 145 H 0.03 0.53 0.22 -0.55 8.53 8.75 2z9sH1 ASN 145 HA -0.01 0.10 0.99 -0.75 4.76 5.09 2z9sH1 ASN 145 HB2 0.06 -0.01 0.14 -0.04 2.88 3.02 2z9sH1 ASN 145 HB3 0.04 0.14 0.09 -0.04 2.79 3.02 2z9sH1 ASN 145 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.86 2z9sH1 ASN 145 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 2z9sH1 ASP 146 H -0.00 0.09 0.16 -0.55 8.40 8.10 2z9sH1 ASP 146 HA 0.01 0.06 0.41 -0.75 4.63 4.35 2z9sH1 ASP 146 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 2z9sH1 ASP 146 HB3 0.04 -0.03 0.06 -0.04 2.70 2.72 2z9sH1 LEU 147 H 0.22 0.08 0.16 -0.55 8.37 8.29 2z9sH1 LEU 147 HA 0.16 0.08 0.40 -0.75 4.35 4.24 2z9sH1 LEU 147 HB2 0.13 -0.02 0.18 -0.04 1.64 1.90 2z9sH1 LEU 147 HB3 0.10 0.01 -0.03 -0.04 1.64 1.68 2z9sH1 LEU 147 HG 0.04 0.02 0.05 -0.04 1.64 1.71 2z9sH1 LEU 147 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 2z9sH1 LEU 147 HD23 0.11 0.02 0.06 -0.04 0.89 1.05 2z9sH1 PRO 148 HA 0.08 0.03 0.46 -0.51 4.44 4.50 2z9sH1 PRO 148 HB2 0.05 -0.00 0.04 -0.04 2.28 2.33 2z9sH1 PRO 148 HB3 0.05 0.04 0.04 -0.04 2.02 2.11 2z9sH1 PRO 148 HG2 0.05 0.05 0.05 -0.04 2.03 2.14 2z9sH1 PRO 148 HG3 0.07 0.04 0.05 -0.04 2.03 2.15 2z9sH1 PRO 148 HD2 0.08 0.04 -0.06 -0.04 3.68 3.70 2z9sH1 PRO 148 HD3 0.10 0.03 0.14 -0.04 3.65 3.88 2z9sH1 VAL 149 H 0.06 0.12 -0.16 -0.55 8.24 7.72 2z9sH1 VAL 149 HA 0.04 0.13 1.00 -0.75 4.13 4.55 2z9sH1 VAL 149 HB 0.03 -0.04 0.10 -0.04 2.12 2.17 2z9sH1 VAL 149 HG13 0.02 0.10 -0.09 -0.04 0.97 0.96 2z9sH1 VAL 149 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2z9sH1 GLY 150 H 0.03 0.07 0.17 -0.55 8.43 8.16 2z9sH1 GLY 150 HA2 0.05 0.08 0.40 -0.51 4.01 4.02 2z9sH1 GLY 150 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2z9sH1 ARG 151 H -0.02 0.05 0.11 -0.55 8.46 8.04 2z9sH1 ARG 151 HA 0.01 0.23 0.70 -0.75 4.34 4.53 2z9sH1 ARG 151 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.87 2z9sH1 ARG 151 HB3 0.03 -0.13 0.05 -0.04 1.80 1.71 2z9sH1 ARG 151 HG2 0.04 -0.00 -0.07 -0.04 1.67 1.59 2z9sH1 ARG 151 HG3 0.05 0.06 -0.19 -0.04 1.67 1.55 2z9sH1 ARG 151 HD2 0.10 -0.04 -0.14 -0.04 3.22 3.10 2z9sH1 ARG 151 HD3 0.07 0.18 -0.20 -0.04 3.22 3.23 2z9sH1 SER 152 H 0.01 0.19 0.03 -0.55 8.46 8.15 2z9sH1 SER 152 HA -0.07 0.25 1.04 -0.75 4.49 4.96 2z9sH1 SER 152 HB2 -0.01 0.17 -0.05 -0.04 3.95 4.02 2z9sH1 SER 152 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 2z9sH1 VAL 153 H -0.17 0.29 0.02 -0.55 8.24 7.82 2z9sH1 VAL 153 HA 0.19 0.08 0.25 -0.75 4.13 3.89 2z9sH1 VAL 153 HB -0.09 -0.00 0.03 -0.04 2.12 2.02 2z9sH1 VAL 153 HG13 0.30 0.03 -0.14 -0.04 0.97 1.13 2z9sH1 VAL 153 HG23 -0.86 0.02 -0.09 -0.04 0.95 -0.03 2z9sH1 ASP 154 H -0.02 0.05 -0.35 -0.55 8.40 7.53 2z9sH1 ASP 154 HA -0.01 0.14 0.41 -0.75 4.63 4.41 2z9sH1 ASP 154 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 2z9sH1 ASP 154 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 2z9sH1 GLU 155 H 0.02 0.07 -0.06 -0.55 8.60 8.09 2z9sH1 GLU 155 HA 0.04 0.07 0.35 -0.75 4.29 4.00 2z9sH1 GLU 155 HB2 0.03 -0.00 0.11 -0.04 2.09 2.18 2z9sH1 GLU 155 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 2z9sH1 GLU 155 HG2 0.04 0.01 -0.02 -0.04 2.34 2.34 2z9sH1 GLU 155 HG3 0.07 0.01 -0.23 -0.04 2.34 2.14 2z9sH1 ILE 156 H 0.12 0.54 -0.23 -0.55 8.25 8.13 2z9sH1 ILE 156 HA 0.16 0.02 0.37 -0.75 4.18 3.98 2z9sH1 ILE 156 HB 0.35 0.05 0.01 -0.04 1.89 2.25 2z9sH1 ILE 156 HG12 0.26 -0.00 -0.13 -0.04 1.49 1.58 2z9sH1 ILE 156 HG13 0.16 0.01 -0.07 -0.04 1.21 1.28 2z9sH1 ILE 156 HG23 0.30 0.01 -0.20 -0.04 0.93 0.99 2z9sH1 ILE 156 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.81 2z9sH1 LEU 157 H 0.12 0.51 -0.28 -0.55 8.37 8.17 2z9sH1 LEU 157 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 2z9sH1 LEU 157 HB2 -0.05 0.25 0.29 -0.04 1.64 2.09 2z9sH1 LEU 157 HB3 -0.06 -0.00 0.05 -0.04 1.64 1.58 2z9sH1 LEU 157 HG -0.23 -0.01 -0.01 -0.04 1.64 1.35 2z9sH1 LEU 157 HD13 -0.88 -0.01 -0.07 -0.04 0.93 -0.07 2z9sH1 LEU 157 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.50 2z9sH1 ARG 158 H 0.06 0.34 -0.19 -0.55 8.46 8.11 2z9sH1 ARG 158 HA 0.09 0.03 0.42 -0.75 4.34 4.12 2z9sH1 ARG 158 HB2 0.04 -0.06 0.08 -0.04 1.90 1.91 2z9sH1 ARG 158 HB3 0.08 0.09 0.15 -0.04 1.80 2.08 2z9sH1 ARG 158 HG2 0.21 -0.05 -0.09 -0.04 1.67 1.70 2z9sH1 ARG 158 HG3 0.14 -0.04 0.17 -0.04 1.67 1.91 2z9sH1 ARG 158 HD2 0.11 0.23 -0.25 -0.04 3.22 3.27 2z9sH1 ARG 158 HD3 0.04 -0.11 -0.09 -0.04 3.22 3.02 2z9sH1 LEU 159 H 0.11 0.44 -0.19 -0.55 8.37 8.18 2z9sH1 LEU 159 HA -0.04 0.01 0.41 -0.75 4.35 3.98 2z9sH1 LEU 159 HB2 0.19 0.12 0.19 -0.04 1.64 2.10 2z9sH1 LEU 159 HB3 0.26 -0.05 -0.01 -0.04 1.64 1.80 2z9sH1 LEU 159 HG 0.09 0.17 0.09 -0.04 1.64 1.94 2z9sH1 LEU 159 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.91 2z9sH1 LEU 159 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2z9sH1 VAL 160 H 0.17 0.57 0.00 -0.55 8.24 8.44 2z9sH1 VAL 160 HA 0.17 -0.05 0.32 -0.75 4.13 3.81 2z9sH1 VAL 160 HB 0.08 0.07 0.10 -0.04 2.12 2.34 2z9sH1 VAL 160 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.75 2z9sH1 VAL 160 HG23 0.29 0.05 -0.01 -0.04 0.95 1.24 2z9sH1 GLN 161 H 0.07 0.49 -0.31 -0.55 8.47 8.17 2z9sH1 GLN 161 HA 0.06 -0.02 0.35 -0.75 4.36 3.99 2z9sH1 GLN 161 HB2 0.18 0.21 0.23 -0.04 2.15 2.73 2z9sH1 GLN 161 HB3 0.35 -0.08 -0.00 -0.04 2.02 2.24 2z9sH1 GLN 161 HG2 0.06 -0.07 0.04 -0.04 2.40 2.39 2z9sH1 GLN 161 HG3 0.01 0.01 0.08 -0.04 2.39 2.45 2z9sH1 GLN 161 HE21 -0.06 -0.08 -0.06 -0.04 6.97 6.72 2z9sH1 GLN 161 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 2z9sH1 ALA 162 H 0.05 0.69 -0.04 -0.55 8.40 8.55 2z9sH1 ALA 162 HA -1.09 -0.06 0.33 -0.75 4.34 2.77 2z9sH1 ALA 162 HB3 -0.50 0.01 0.13 -0.04 1.41 1.01 2z9sH1 PHE 163 H -0.19 0.57 0.04 -0.55 8.34 8.21 2z9sH1 PHE 163 HA -0.03 -0.03 0.41 -0.75 4.62 4.22 2z9sH1 PHE 163 HB2 0.07 0.10 0.13 -0.04 3.15 3.41 2z9sH1 PHE 163 HB3 0.19 -0.05 -0.01 -0.04 3.06 3.15 2z9sH1 PHE 163 HD2 0.08 -0.00 -0.07 -0.04 7.28 7.25 2z9sH1 PHE 163 HE2 0.06 -0.04 -0.03 -0.04 7.38 7.33 2z9sH1 PHE 163 HZ 0.05 0.03 0.03 -0.04 7.32 7.39 2z9sH1 GLN 164 H 0.01 0.57 -0.07 -0.55 8.47 8.42 2z9sH1 GLN 164 HA 0.08 -0.06 0.35 -0.75 4.36 3.97 2z9sH1 GLN 164 HB2 0.00 0.15 0.12 -0.04 2.15 2.38 2z9sH1 GLN 164 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.96 2z9sH1 GLN 164 HG2 -0.69 -0.16 0.08 -0.04 2.40 1.58 2z9sH1 GLN 164 HG3 -0.32 0.54 0.11 -0.04 2.39 2.68 2z9sH1 GLN 164 HE21 -0.10 0.44 0.01 -0.04 6.97 7.28 2z9sH1 GLN 164 HE22 -0.78 -0.16 0.02 -0.04 7.69 6.72 2z9sH1 PHE 165 H 0.10 0.54 -0.23 -0.55 8.34 8.19 2z9sH1 PHE 165 HA -0.10 -0.03 0.41 -0.75 4.62 4.15 2z9sH1 PHE 165 HB2 -0.08 0.02 0.11 -0.04 3.15 3.16 2z9sH1 PHE 165 HB3 -0.40 0.28 0.24 -0.04 3.06 3.14 2z9sH1 PHE 165 HD2 -0.28 0.02 -0.10 -0.04 7.28 6.87 2z9sH1 PHE 165 HE2 -0.17 -0.03 -0.16 -0.04 7.38 6.98 2z9sH1 PHE 165 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.19 2z9sH1 THR 166 H 0.03 0.51 0.08 -0.55 8.28 8.35 2z9sH1 THR 166 HA -0.12 -0.10 0.42 -0.75 4.39 3.83 2z9sH1 THR 166 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 2z9sH1 THR 166 HG23 -0.09 0.04 0.10 -0.04 1.22 1.23 2z9sH1 ASP 167 H 0.07 0.65 -0.26 -0.55 8.40 8.31 2z9sH1 ASP 167 HA 0.05 -0.03 0.43 -0.75 4.63 4.33 2z9sH1 ASP 167 HB2 0.11 0.23 0.16 -0.04 2.71 3.18 2z9sH1 ASP 167 HB3 0.09 -0.08 0.06 -0.04 2.70 2.74 2z9sH1 LYS 168 H -0.01 0.51 -0.31 -0.55 8.42 8.06 2z9sH1 LYS 168 HA 0.00 0.15 0.97 -0.75 4.32 4.68 2z9sH1 LYS 168 HB2 0.26 0.04 0.13 -0.04 1.87 2.27 2z9sH1 LYS 168 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 2z9sH1 LYS 168 HG2 0.06 0.17 -0.01 -0.04 1.46 1.64 2z9sH1 LYS 168 HG3 0.09 -0.06 -0.00 -0.04 1.46 1.45 2z9sH1 LYS 168 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 2z9sH1 LYS 168 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 2z9sH1 LYS 168 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 2z9sH1 LYS 168 HE3 0.06 -0.03 -0.22 -0.04 2.99 2.76 2z9sH1 HIS 169 H -0.08 0.61 0.23 -0.55 8.41 8.63 2z9sH1 HIS 169 HA -0.18 0.18 0.73 -0.75 4.63 4.61 2z9sH1 HIS 169 HB2 -0.91 0.00 -0.05 -0.04 3.26 2.27 2z9sH1 HIS 169 HB3 -0.34 -0.05 0.02 -0.04 3.20 2.80 2z9sH1 HIS 169 HD2 -0.08 -0.03 -0.04 -0.04 6.97 6.77 2z9sH1 HIS 169 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.62 2z9sH1 GLY 170 H -0.05 0.36 -0.20 -0.55 8.43 8.00 2z9sH1 GLY 170 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2z9sH1 GLY 170 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 2z9sH1 GLU 171 H -0.05 0.20 -0.07 -0.55 8.60 8.13 2z9sH1 GLU 171 HA 0.00 0.14 0.64 -0.75 4.29 4.31 2z9sH1 GLU 171 HB2 0.04 -0.05 -0.23 -0.04 2.09 1.81 2z9sH1 GLU 171 HB3 0.13 -0.05 -0.09 -0.04 1.99 1.93 2z9sH1 GLU 171 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 2z9sH1 GLU 171 HG3 0.04 0.26 -0.29 -0.04 2.34 2.31 2z9sH1 VAL 172 H -0.02 0.40 0.22 -0.55 8.24 8.30 2z9sH1 VAL 172 HA -0.08 0.22 1.07 -0.75 4.13 4.58 2z9sH1 VAL 172 HB -0.10 0.03 -0.02 -0.04 2.12 2.00 2z9sH1 VAL 172 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 2z9sH1 VAL 172 HG23 -0.10 0.05 -0.02 -0.04 0.95 0.84 2z9sH1 CYS 173 H -0.28 0.15 0.12 -0.55 8.50 7.95 2z9sH1 CYS 173 HA -0.35 0.20 0.78 -0.75 4.58 4.46 2z9sH1 CYS 173 HB2 -0.59 -0.05 0.12 -0.04 2.97 2.41 2z9sH1 CYS 173 HB3 -1.12 0.08 0.00 -0.04 2.97 1.90 2z9sH1 PRO 174 HA -0.06 0.03 0.44 -0.51 4.44 4.35 2z9sH1 PRO 174 HB2 0.10 0.00 0.04 -0.04 2.28 2.38 2z9sH1 PRO 174 HB3 -0.15 -0.03 0.02 -0.04 2.02 1.81 2z9sH1 PRO 174 HG2 0.21 0.09 -0.03 -0.04 2.03 2.26 2z9sH1 PRO 174 HG3 0.21 0.02 -0.08 -0.04 2.03 2.13 2z9sH1 PRO 174 HD2 0.13 0.21 0.35 -0.04 3.68 4.33 2z9sH1 PRO 174 HD3 -0.13 0.06 0.13 -0.04 3.65 3.67 2z9sH1 ALA 175 H 0.05 0.04 0.08 -0.55 8.40 8.02 2z9sH1 ALA 175 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 2z9sH1 ALA 175 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2z9sH1 GLY 176 H 0.05 0.04 0.12 -0.55 8.43 8.09 2z9sH1 GLY 176 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 2z9sH1 GLY 176 HA3 0.04 -0.04 0.31 -0.51 4.01 3.82 2z9sH1 TRP 177 H 0.24 0.07 -0.14 -0.55 7.97 7.59 2z9sH1 TRP 177 HA -0.07 0.11 0.70 -0.75 4.62 4.60 2z9sH1 TRP 177 HB2 -0.09 0.16 -0.09 -0.04 3.23 3.17 2z9sH1 TRP 177 HB3 -0.12 -0.08 0.00 -0.04 3.23 2.99 2z9sH1 TRP 177 HD1 -0.15 0.21 -0.06 -0.04 7.22 7.18 2z9sH1 TRP 177 HE1 -0.53 0.06 -0.18 -0.04 10.20 9.51 2z9sH1 TRP 177 HE3 -0.14 -0.01 -0.37 -0.04 7.59 7.03 2z9sH1 TRP 177 HZ2 -0.99 -0.02 -0.11 -0.04 7.44 6.28 2z9sH1 TRP 177 HZ3 -0.13 0.03 -0.13 -0.04 7.13 6.86 2z9sH1 TRP 177 HH2 -0.21 0.02 -0.21 -0.04 7.19 6.75 2z9sH1 LYS 178 H -0.64 0.26 0.20 -0.55 8.42 7.69 2z9sH1 LYS 178 HA -0.39 0.15 0.77 -0.75 4.32 4.09 2z9sH1 LYS 178 HB2 -0.35 0.01 0.03 -0.04 1.87 1.52 2z9sH1 LYS 178 HB3 -0.32 0.03 0.06 -0.04 1.79 1.53 2z9sH1 LYS 178 HG2 -0.13 -0.05 -0.05 -0.04 1.46 1.19 2z9sH1 LYS 178 HG3 -0.10 0.02 -0.09 -0.04 1.46 1.25 2z9sH1 LYS 178 HD2 -0.07 -0.01 -0.66 -0.04 1.69 0.91 2z9sH1 LYS 178 HD3 -0.13 0.02 -0.08 -0.04 1.68 1.44 2z9sH1 LYS 178 HE2 -0.02 -0.06 -0.16 -0.04 2.99 2.71 2z9sH1 LYS 178 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2z9sH1 PRO 179 HA -1.06 0.03 0.39 -0.51 4.44 3.28 2z9sH1 PRO 179 HB2 -0.27 0.01 0.02 -0.04 2.28 2.00 2z9sH1 PRO 179 HB3 -0.20 0.03 0.08 -0.04 2.02 1.89 2z9sH1 PRO 179 HG2 -0.13 0.04 0.06 -0.04 2.03 1.95 2z9sH1 PRO 179 HG3 -0.11 0.07 0.05 -0.04 2.03 2.00 2z9sH1 PRO 179 HD2 -0.32 0.08 0.16 -0.04 3.68 3.55 2z9sH1 PRO 179 HD3 -0.32 0.15 0.19 -0.04 3.65 3.63 2z9sH1 GLY 180 H -0.37 0.13 0.15 -0.55 8.43 7.80 2z9sH1 GLY 180 HA2 -0.16 -0.03 0.34 -0.51 4.01 3.65 2z9sH1 GLY 180 HA3 -0.23 0.11 0.59 -0.51 4.01 3.97 2z9sH1 SER 181 H -0.76 0.28 -0.18 -0.55 8.46 7.25 2z9sH1 SER 181 HA -0.18 0.06 0.65 -0.75 4.49 4.26 2z9sH1 SER 181 HB2 -0.80 -0.00 0.07 -0.04 3.95 3.17 2z9sH1 SER 181 HB3 -0.13 0.01 0.13 -0.04 3.93 3.89 2z9sH1 ASP 182 H 0.01 0.06 0.16 -0.55 8.40 8.09 2z9sH1 ASP 182 HA 0.09 0.04 0.43 -0.75 4.63 4.43 2z9sH1 ASP 182 HB2 0.17 -0.03 0.05 -0.04 2.71 2.85 2z9sH1 ASP 182 HB3 0.16 0.07 0.12 -0.04 2.70 3.02 2z9sH1 THR 183 H 0.18 0.13 0.19 -0.55 8.28 8.24 2z9sH1 THR 183 HA 0.08 0.22 0.83 -0.75 4.39 4.76 2z9sH1 THR 183 HB 0.12 0.05 0.06 -0.04 4.32 4.52 2z9sH1 THR 183 HG23 0.10 0.02 -0.25 -0.04 1.22 1.05 2z9sH1 ILE 184 H -0.09 0.50 0.24 -0.55 8.25 8.35 2z9sH1 ILE 184 HA -0.08 0.14 0.92 -0.75 4.18 4.41 2z9sH1 ILE 184 HB -1.08 0.05 -0.24 -0.04 1.89 0.58 2z9sH1 ILE 184 HG12 -0.27 0.04 0.11 -0.04 1.49 1.33 2z9sH1 ILE 184 HG13 -0.72 -0.03 -0.06 -0.04 1.21 0.36 2z9sH1 ILE 184 HG23 -0.34 0.01 -0.08 -0.04 0.93 0.49 2z9sH1 ILE 184 HD13 -0.09 -0.03 -0.52 -0.04 0.88 0.20 2z9sH1 LYS 185 H -0.01 0.19 0.05 -0.55 8.42 8.10 2z9sH1 LYS 185 HA 0.00 0.22 0.58 -0.75 4.32 4.37 2z9sH1 LYS 185 HB2 0.02 -0.05 0.01 -0.04 1.87 1.81 2z9sH1 LYS 185 HB3 0.02 0.00 -0.03 -0.04 1.79 1.74 2z9sH1 LYS 185 HG2 0.03 0.12 0.00 -0.04 1.46 1.58 2z9sH1 LYS 185 HG3 0.04 -0.00 0.02 -0.04 1.46 1.47 2z9sH1 LYS 185 HD2 0.03 -0.09 0.03 -0.04 1.69 1.62 2z9sH1 LYS 185 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2z9sH1 LYS 185 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2z9sH1 LYS 185 HE3 0.04 0.07 -0.01 -0.04 2.99 3.05 2z9sH1 PRO 186 HA 0.01 0.03 0.28 -0.51 4.44 4.24 2z9sH1 PRO 186 HB2 0.01 -0.00 0.16 -0.04 2.28 2.40 2z9sH1 PRO 186 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 2z9sH1 PRO 186 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2z9sH1 PRO 186 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 2z9sH1 PRO 186 HD2 0.00 0.19 0.25 -0.04 3.68 4.08 2z9sH1 PRO 186 HD3 -0.01 0.18 0.35 -0.04 3.65 4.12 2z9sH1 ASP 187 H 0.03 0.72 0.30 -0.55 8.40 8.91 2z9sH1 ASP 187 HA 0.03 0.15 0.75 -0.75 4.63 4.80 2z9sH1 ASP 187 HB2 0.02 0.17 -0.22 -0.04 2.71 2.63 2z9sH1 ASP 187 HB3 0.03 -0.11 0.03 -0.04 2.70 2.61 2z9sH1 VAL 188 H 0.04 0.22 0.10 -0.55 8.24 8.04 2z9sH1 VAL 188 HA 0.06 0.08 0.34 -0.75 4.13 3.86 2z9sH1 VAL 188 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 2z9sH1 VAL 188 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2z9sH1 VAL 188 HG23 0.03 0.02 0.09 -0.04 0.95 1.04 2z9sH1 ASN 189 H 0.04 0.00 -0.33 -0.55 8.53 7.70 2z9sH1 ASN 189 HA 0.06 0.17 0.73 -0.75 4.76 4.96 2z9sH1 ASN 189 HB2 0.03 -0.05 0.13 -0.04 2.88 2.96 2z9sH1 ASN 189 HB3 0.04 0.05 0.01 -0.04 2.79 2.85 2z9sH1 ASN 189 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2z9sH1 ASN 189 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 2z9sH1 LYS 190 H 0.04 0.07 0.06 -0.55 8.42 8.04 2z9sH1 LYS 190 HA 0.05 0.02 0.37 -0.75 4.32 4.00 2z9sH1 LYS 190 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 2z9sH1 LYS 190 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 2z9sH1 LYS 190 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 2z9sH1 LYS 190 HG3 0.03 0.02 0.09 -0.04 1.46 1.55 2z9sH1 LYS 190 HD2 0.03 -0.05 0.05 -0.04 1.69 1.67 2z9sH1 LYS 190 HD3 0.03 -0.06 0.08 -0.04 1.68 1.68 2z9sH1 LYS 190 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2z9sH1 LYS 190 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2z9sH1 SER 191 H 0.08 0.48 -0.64 -0.55 8.46 7.84 2z9sH1 SER 191 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 2z9sH1 SER 191 HB2 0.24 0.15 0.00 -0.04 3.95 4.31 2z9sH1 SER 191 HB3 0.30 -0.10 -0.02 -0.04 3.93 4.07 2z9sH1 LYS 192 H 0.15 0.75 -0.00 -0.55 8.42 8.76 2z9sH1 LYS 192 HA 0.32 -0.04 0.42 -0.75 4.32 4.27 2z9sH1 LYS 192 HB2 0.09 0.01 0.07 -0.04 1.87 2.00 2z9sH1 LYS 192 HB3 0.11 -0.05 0.09 -0.04 1.79 1.90 2z9sH1 LYS 192 HG2 0.10 0.47 0.37 -0.04 1.46 2.36 2z9sH1 LYS 192 HG3 0.08 -0.08 0.12 -0.04 1.46 1.53 2z9sH1 LYS 192 HD2 0.11 -0.05 0.07 -0.04 1.69 1.78 2z9sH1 LYS 192 HD3 0.22 -0.09 0.07 -0.04 1.68 1.85 2z9sH1 LYS 192 HE2 0.08 0.37 0.22 -0.04 2.99 3.61 2z9sH1 LYS 192 HE3 0.05 -0.08 0.06 -0.04 2.99 2.97 2z9sH1 GLU 193 H 0.08 0.37 -0.32 -0.55 8.60 8.18 2z9sH1 GLU 193 HA 0.05 -0.00 0.36 -0.75 4.29 3.94 2z9sH1 GLU 193 HB2 0.06 0.11 0.09 -0.04 2.09 2.30 2z9sH1 GLU 193 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 2z9sH1 GLU 193 HG2 0.04 -0.05 0.06 -0.04 2.34 2.36 2z9sH1 GLU 193 HG3 0.05 -0.00 0.12 -0.04 2.34 2.47 2z9sH1 TYR 194 H 0.08 0.56 -0.45 -0.55 8.29 7.93 2z9sH1 TYR 194 HA -0.08 0.17 0.87 -0.75 4.56 4.77 2z9sH1 TYR 194 HB2 -0.15 0.08 0.12 -0.04 3.06 3.07 2z9sH1 TYR 194 HB3 -0.41 0.13 0.20 -0.04 2.98 2.86 2z9sH1 TYR 194 HD2 -0.64 0.11 -0.21 -0.04 7.15 6.37 2z9sH1 TYR 194 HE2 -0.08 0.00 -0.17 -0.04 6.85 6.56 2z9sH1 PHE 195 H 0.07 0.29 0.14 -0.55 8.34 8.28 2z9sH1 PHE 195 HA 0.04 0.03 0.45 -0.75 4.62 4.39 2z9sH1 PHE 195 HB2 0.09 0.01 0.11 -0.04 3.15 3.31 2z9sH1 PHE 195 HB3 0.07 0.01 0.03 -0.04 3.06 3.12 2z9sH1 PHE 195 HD2 0.15 -0.02 -0.11 -0.04 7.28 7.26 2z9sH1 PHE 195 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 2z9sH1 PHE 195 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2z9sH1 SER 196 H 0.12 0.67 -0.05 -0.55 8.46 8.66 2z9sH1 SER 196 HA 0.06 0.04 0.42 -0.75 4.49 4.26 2z9sH1 SER 196 HB2 0.04 -0.00 0.03 -0.04 3.95 3.97 2z9sH1 SER 196 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.88 2z9sH1 LYS 197 H -0.03 0.16 -0.30 -0.55 8.42 7.70 2z9sH1 LYS 197 HA -0.04 0.03 0.42 -0.75 4.32 3.98 2z9sH1 LYS 197 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.88 2z9sH1 LYS 197 HB3 -0.11 0.12 0.11 -0.04 1.79 1.87 2z9sH1 LYS 197 HG2 -0.06 -0.01 0.20 -0.04 1.46 1.55 2z9sH1 LYS 197 HG3 -0.04 -0.06 0.10 -0.04 1.46 1.42 2z9sH1 LYS 197 HD2 -0.15 0.03 -0.08 -0.04 1.69 1.45 2z9sH1 LYS 197 HD3 -0.07 -0.06 0.05 -0.04 1.68 1.57 2z9sH1 LYS 197 HE2 -0.12 0.13 0.13 -0.04 2.99 3.09 2z9sH1 LYS 197 HE3 -0.07 -0.08 0.06 -0.04 2.99 2.86 2z9sH1 GLN 198 H -0.09 0.04 -1.10 -0.55 8.47 6.77 2z9sH1 GLN 198 HA -0.16 0.12 0.68 -0.75 4.36 4.24 2z9sH1 GLN 198 HB2 -0.15 0.08 0.20 -0.04 2.15 2.25 2z9sH1 GLN 198 HB3 -0.05 -0.56 0.25 -0.04 2.02 1.61 2z9sH1 GLN 198 HG2 -1.10 0.18 -0.05 -0.04 2.40 1.39 2z9sH1 GLN 198 HG3 -0.63 -0.10 -0.04 -0.04 2.39 1.57 2z9sH1 GLN 198 HE21 -0.15 -0.04 -0.01 -0.04 6.97 6.74 2z9sH1 GLN 198 HE22 -0.45 0.02 -0.06 -0.04 7.69 7.17 2z9sH1 LYS 199 H 0.01 0.10 0.05 -0.55 8.42 8.02 2z9sH1 LYS 199 HA -0.00 0.15 0.38 -0.75 4.32 4.10 2z9sH1 LYS 199 HB2 0.05 -0.00 0.10 -0.04 1.87 1.97 2z9sH1 LYS 199 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 2z9sH1 LYS 199 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 2z9sH1 LYS 199 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2z9sH1 LYS 199 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2z9sH1 LYS 199 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2z9sH1 LYS 199 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 2z9sH1 LYS 199 HE3 0.08 -0.00 0.03 -0.04 2.99 3.06