============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 14 0.900 13.087 -1.318 8.350 -99.200 -91.000 TRP 19 1.040 7.675 0.389 -3.900 -99.200 -91.000 TRP6 19 1.020 5.480 -0.048 -4.646 -99.200 -91.000 TYR 39 0.840 11.272 -12.399 -2.850 -99.200 -91.000 TRP 42 1.040 -1.557 -16.184 -3.707 -99.200 -91.000 TRP6 42 1.020 -1.312 -16.503 -6.033 -99.200 -91.000 HIS 43 0.900 7.674 -16.520 -0.407 -99.200 -91.000 PHE 48 1.000 3.631 -5.416 4.742 -99.200 -91.000 HIS 54 0.900 -1.532 -4.315 11.895 -99.200 -91.000 TYR 59 0.840 0.942 -0.227 5.925 -99.200 -91.000 TYR 81 0.840 -8.115 16.354 -6.278 -99.200 -91.000 TYR 86 0.840 -5.352 9.358 -0.880 -99.200 -91.000 PHE 88 1.000 -10.788 4.823 -2.293 -99.200 -91.000 PHE 98 1.000 -13.407 8.737 5.932 -99.200 -91.000 TYR 101 0.840 -9.888 2.290 8.678 -99.200 -91.000 PHE 102 1.000 -11.060 6.768 9.293 -99.200 -91.000 HIS 107 0.900 -20.405 17.108 3.141 -99.200 -91.000 TYR 109 0.840 -13.174 11.355 10.491 -99.200 -91.000 PHE 120 1.000 -6.950 9.728 11.666 -99.200 -91.000 HIS 122 0.900 0.057 7.157 13.769 -99.200 -91.000 HIS 126 0.900 7.580 -2.922 11.368 -99.200 -91.000 TYR 127 0.840 7.540 -1.240 17.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs9A1 MET 1 H -0.00 0.00 0.12 -0.55 8.47 8.04 1xs9A1 MET 1 HA -0.00 -0.12 0.17 -0.75 4.52 3.81 1xs9A1 MET 1 HB2 -0.00 -0.08 0.06 -0.04 2.15 2.10 1xs9A1 MET 1 HB3 0.00 -0.00 0.06 -0.04 2.03 2.04 1xs9A1 MET 1 HG2 -0.00 0.05 -0.25 -0.04 2.63 2.39 1xs9A1 MET 1 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.47 1xs9A1 MET 1 HE3 0.00 0.01 -0.01 -0.04 2.10 2.05 1xs9A1 THR 2 H -0.00 0.08 0.08 -0.55 8.28 7.89 1xs9A1 THR 2 HA -0.00 0.00 0.33 -0.75 4.39 3.97 1xs9A1 THR 2 HB -0.00 0.18 0.25 -0.04 4.32 4.71 1xs9A1 THR 2 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 1xs9A1 MET 3 H -0.00 -0.08 0.01 -0.55 8.47 7.86 1xs9A1 MET 3 HA -0.01 0.30 0.85 -0.75 4.52 4.91 1xs9A1 MET 3 HB2 -0.01 0.15 -0.21 -0.04 2.15 2.04 1xs9A1 MET 3 HB3 -0.01 -0.15 0.11 -0.04 2.03 1.95 1xs9A1 MET 3 HG2 -0.01 -0.04 -0.13 -0.04 2.63 2.41 1xs9A1 MET 3 HG3 -0.01 0.12 0.02 -0.04 2.56 2.65 1xs9A1 MET 3 HE3 -0.02 0.03 -0.02 -0.04 2.10 2.05 1xs9A1 SER 4 H -0.01 0.03 0.14 -0.55 8.46 8.08 1xs9A1 SER 4 HA -0.00 0.02 0.29 -0.75 4.49 4.04 1xs9A1 SER 4 HB2 -0.00 0.24 0.12 -0.04 3.95 4.27 1xs9A1 SER 4 HB3 -0.00 0.03 0.17 -0.04 3.93 4.09 1xs9A1 ARG 5 H -0.01 -0.06 -0.18 -0.55 8.46 7.65 1xs9A1 ARG 5 HA -0.02 0.25 0.89 -0.75 4.34 4.71 1xs9A1 ARG 5 HB2 -0.02 -0.14 0.03 -0.04 1.90 1.73 1xs9A1 ARG 5 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 1xs9A1 ARG 5 HG2 -0.01 0.22 -0.52 -0.04 1.67 1.32 1xs9A1 ARG 5 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 1xs9A1 ARG 5 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1xs9A1 ARG 5 HD3 -0.01 0.01 0.10 -0.04 3.22 3.28 1xs9A1 ARG 6 H -0.03 0.09 0.13 -0.55 8.46 8.10 1xs9A1 ARG 6 HA -0.05 0.27 0.94 -0.75 4.34 4.74 1xs9A1 ARG 6 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.82 1xs9A1 ARG 6 HB3 -0.07 0.01 0.03 -0.04 1.80 1.73 1xs9A1 ARG 6 HG2 -0.19 0.03 -0.02 -0.04 1.67 1.45 1xs9A1 ARG 6 HG3 -0.14 0.11 -0.02 -0.04 1.67 1.58 1xs9A1 ARG 6 HD2 -0.06 -0.18 -0.38 -0.04 3.22 2.55 1xs9A1 ARG 6 HD3 -0.08 0.02 -0.08 -0.04 3.22 3.04 1xs9A1 ASN 7 H -0.03 0.21 0.18 -0.55 8.53 8.34 1xs9A1 ASN 7 HA -0.01 0.23 0.95 -0.75 4.76 5.17 1xs9A1 ASN 7 HB2 -0.01 0.14 0.01 -0.04 2.88 2.97 1xs9A1 ASN 7 HB3 -0.00 0.01 0.10 -0.04 2.79 2.86 1xs9A1 ASN 7 HD21 0.00 0.13 -0.03 -0.04 7.03 7.09 1xs9A1 ASN 7 HD22 0.00 0.08 0.02 -0.04 7.74 7.80 1xs9A1 THR 8 H 0.00 0.24 0.18 -0.55 8.28 8.16 1xs9A1 THR 8 HA 0.01 0.13 0.43 -0.75 4.39 4.21 1xs9A1 THR 8 HB 0.01 0.07 -0.02 -0.04 4.32 4.34 1xs9A1 THR 8 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1xs9A1 ASP 9 H 0.01 0.08 -0.13 -0.55 8.40 7.81 1xs9A1 ASP 9 HA 0.03 0.15 0.45 -0.75 4.63 4.51 1xs9A1 ASP 9 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 1xs9A1 ASP 9 HB3 0.02 0.12 0.03 -0.04 2.70 2.83 1xs9A1 ALA 10 H 0.02 0.07 -0.69 -0.55 8.40 7.25 1xs9A1 ALA 10 HA 0.05 0.23 0.69 -0.75 4.34 4.56 1xs9A1 ALA 10 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1xs9A1 ILE 11 H 0.02 0.53 0.10 -0.55 8.25 8.35 1xs9A1 ILE 11 HA 0.06 0.08 0.36 -0.75 4.18 3.93 1xs9A1 ILE 11 HB -0.01 -0.02 0.08 -0.04 1.89 1.91 1xs9A1 ILE 11 HG12 0.02 -0.00 -0.03 -0.04 1.49 1.43 1xs9A1 ILE 11 HG13 0.04 0.04 -0.17 -0.04 1.21 1.07 1xs9A1 ILE 11 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 1xs9A1 ILE 11 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 1xs9A1 THR 12 H 0.06 0.23 -0.43 -0.55 8.28 7.59 1xs9A1 THR 12 HA 0.06 0.12 0.32 -0.75 4.39 4.13 1xs9A1 THR 12 HB 0.08 0.02 0.05 -0.04 4.32 4.42 1xs9A1 THR 12 HG23 0.08 0.00 -0.14 -0.04 1.22 1.12 1xs9A1 ILE 13 H 0.09 0.30 -0.62 -0.55 8.25 7.48 1xs9A1 ILE 13 HA 0.11 0.17 0.86 -0.75 4.18 4.57 1xs9A1 ILE 13 HB 0.05 0.11 0.09 -0.04 1.89 2.10 1xs9A1 ILE 13 HG12 0.08 0.03 -0.17 -0.04 1.49 1.38 1xs9A1 ILE 13 HG13 0.04 0.17 -0.11 -0.04 1.21 1.27 1xs9A1 ILE 13 HG23 -0.01 -0.03 0.10 -0.04 0.93 0.94 1xs9A1 ILE 13 HD13 0.14 0.01 -0.24 -0.04 0.88 0.75 1xs9A1 HIS 14 H 0.16 0.30 -0.09 -0.55 8.41 8.24 1xs9A1 HIS 14 HA 0.07 0.04 0.50 -0.75 4.63 4.49 1xs9A1 HIS 14 HB2 0.02 0.09 0.00 -0.04 3.26 3.33 1xs9A1 HIS 14 HB3 0.03 0.03 0.16 -0.04 3.20 3.38 1xs9A1 HIS 14 HD2 0.03 0.01 0.13 -0.04 6.97 7.08 1xs9A1 HIS 14 HE1 -0.10 0.02 0.01 -0.04 7.75 7.63 1xs9A1 SER 15 H 0.09 0.23 -1.19 -0.55 8.46 7.04 1xs9A1 SER 15 HA 0.09 0.09 0.52 -0.75 4.49 4.44 1xs9A1 SER 15 HB2 0.05 0.09 -0.09 -0.04 3.95 3.96 1xs9A1 SER 15 HB3 0.07 -0.01 0.14 -0.04 3.93 4.09 1xs9A1 ILE 16 H 0.10 0.21 0.15 -0.55 8.25 8.16 1xs9A1 ILE 16 HA 0.13 0.26 0.93 -0.75 4.18 4.75 1xs9A1 ILE 16 HB 0.33 0.08 0.16 -0.04 1.89 2.43 1xs9A1 ILE 16 HG12 0.09 -0.11 -0.10 -0.04 1.49 1.34 1xs9A1 ILE 16 HG13 0.14 -0.04 0.07 -0.04 1.21 1.34 1xs9A1 ILE 16 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 1xs9A1 ILE 16 HD13 -0.11 0.05 -0.07 -0.04 0.88 0.71 1xs9A1 LEU 17 H 0.13 0.16 0.17 -0.55 8.37 8.29 1xs9A1 LEU 17 HA 0.27 0.09 0.36 -0.75 4.35 4.31 1xs9A1 LEU 17 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1xs9A1 LEU 17 HB3 0.12 0.13 -0.07 -0.04 1.64 1.78 1xs9A1 LEU 17 HG 0.00 0.24 -0.03 -0.04 1.64 1.81 1xs9A1 LEU 17 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.62 1xs9A1 LEU 17 HD23 -0.04 -0.04 0.10 -0.04 0.89 0.87 1xs9A1 ASP 18 H 0.10 0.08 -0.21 -0.55 8.40 7.82 1xs9A1 ASP 18 HA 0.10 0.11 0.32 -0.75 4.63 4.41 1xs9A1 ASP 18 HB2 0.07 0.05 -0.05 -0.04 2.71 2.74 1xs9A1 ASP 18 HB3 0.06 0.05 0.02 -0.04 2.70 2.78 1xs9A1 TRP 19 H 0.30 -0.01 -0.72 -0.55 7.97 6.99 1xs9A1 TRP 19 HA 0.01 0.07 0.29 -0.75 4.62 4.24 1xs9A1 TRP 19 HB2 0.02 0.14 0.05 -0.04 3.23 3.40 1xs9A1 TRP 19 HB3 0.02 0.09 0.09 -0.04 3.23 3.38 1xs9A1 TRP 19 HD1 -0.01 0.01 0.00 -0.04 7.22 7.19 1xs9A1 TRP 19 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1xs9A1 TRP 19 HE3 -0.01 0.06 -0.39 -0.04 7.59 7.21 1xs9A1 TRP 19 HZ2 -0.04 -0.00 -0.08 -0.04 7.44 7.28 1xs9A1 TRP 19 HZ3 -0.05 -0.02 -0.17 -0.04 7.13 6.86 1xs9A1 TRP 19 HH2 -0.05 -0.10 -0.18 -0.04 7.19 6.82 1xs9A1 ILE 20 H 0.38 0.52 -0.19 -0.55 8.25 8.41 1xs9A1 ILE 20 HA 0.24 0.06 0.28 -0.75 4.18 4.01 1xs9A1 ILE 20 HB 0.35 0.08 0.12 -0.04 1.89 2.40 1xs9A1 ILE 20 HG12 0.33 0.29 0.06 -0.04 1.49 2.13 1xs9A1 ILE 20 HG13 0.25 -0.12 -0.05 -0.04 1.21 1.26 1xs9A1 ILE 20 HG23 0.11 0.01 -0.17 -0.04 0.93 0.84 1xs9A1 ILE 20 HD13 0.35 0.00 -0.06 -0.04 0.88 1.13 1xs9A1 GLU 21 H 0.15 0.54 -0.11 -0.55 8.60 8.62 1xs9A1 GLU 21 HA 0.02 0.03 0.30 -0.75 4.29 3.89 1xs9A1 GLU 21 HB2 0.07 0.06 0.10 -0.04 2.09 2.27 1xs9A1 GLU 21 HB3 0.05 -0.03 0.01 -0.04 1.99 1.97 1xs9A1 GLU 21 HG2 0.20 0.26 0.04 -0.04 2.34 2.80 1xs9A1 GLU 21 HG3 0.13 -0.03 0.01 -0.04 2.34 2.41 1xs9A1 ASP 22 H -0.07 0.44 -0.41 -0.55 8.40 7.81 1xs9A1 ASP 22 HA -0.10 0.08 0.58 -0.75 4.63 4.44 1xs9A1 ASP 22 HB2 -0.08 0.06 0.08 -0.04 2.71 2.73 1xs9A1 ASP 22 HB3 -0.22 0.04 0.03 -0.04 2.70 2.51 1xs9A1 ASN 23 H -0.20 0.46 -0.61 -0.55 8.53 7.63 1xs9A1 ASN 23 HA -0.30 0.09 0.82 -0.75 4.76 4.62 1xs9A1 ASN 23 HB2 -0.95 0.30 -0.07 -0.04 2.88 2.12 1xs9A1 ASN 23 HB3 -0.57 -0.06 0.02 -0.04 2.79 2.15 1xs9A1 ASN 23 HD21 -0.32 -0.07 0.02 -0.04 7.03 6.62 1xs9A1 ASN 23 HD22 -0.27 -0.06 0.02 -0.04 7.74 7.39 1xs9A1 LEU 24 H -0.12 0.18 -0.04 -0.55 8.37 7.84 1xs9A1 LEU 24 HA -0.08 0.39 0.84 -0.75 4.35 4.74 1xs9A1 LEU 24 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1xs9A1 LEU 24 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.50 1xs9A1 LEU 24 HG -0.04 0.12 0.10 -0.04 1.64 1.78 1xs9A1 LEU 24 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.67 1xs9A1 LEU 24 HD23 -0.04 -0.05 -0.22 -0.04 0.89 0.53 1xs9A1 GLU 25 H -0.17 0.02 -0.12 -0.55 8.60 7.79 1xs9A1 GLU 25 HA -0.54 0.09 0.41 -0.75 4.29 3.49 1xs9A1 GLU 25 HB2 -0.18 -0.03 0.02 -0.04 2.09 1.86 1xs9A1 GLU 25 HB3 -0.25 -0.00 -0.04 -0.04 1.99 1.66 1xs9A1 GLU 25 HG2 -0.09 0.02 0.00 -0.04 2.34 2.23 1xs9A1 GLU 25 HG3 -0.09 -0.02 0.01 -0.04 2.34 2.20 1xs9A1 SER 26 H -0.22 -0.03 -0.35 -0.55 8.46 7.31 1xs9A1 SER 26 HA -0.25 0.63 0.96 -0.75 4.49 5.07 1xs9A1 SER 26 HB2 -0.14 -0.07 0.03 -0.04 3.95 3.73 1xs9A1 SER 26 HB3 -0.14 -0.02 0.04 -0.04 3.93 3.77 1xs9A1 PRO 27 HA -0.08 0.02 0.43 -0.51 4.44 4.30 1xs9A1 PRO 27 HB2 -0.09 0.11 -0.01 -0.04 2.28 2.24 1xs9A1 PRO 27 HB3 -0.07 -0.10 0.13 -0.04 2.02 1.95 1xs9A1 PRO 27 HG2 -0.17 0.05 0.07 -0.04 2.03 1.95 1xs9A1 PRO 27 HG3 -0.11 -0.00 0.05 -0.04 2.03 1.92 1xs9A1 PRO 27 HD2 -0.17 0.15 -0.16 -0.04 3.68 3.46 1xs9A1 PRO 27 HD3 -0.15 0.08 0.10 -0.04 3.65 3.64 1xs9A1 LEU 28 H -0.06 -0.04 0.17 -0.55 8.37 7.90 1xs9A1 LEU 28 HA -0.09 0.34 0.63 -0.75 4.35 4.46 1xs9A1 LEU 28 HB2 -0.05 -0.15 0.19 -0.04 1.64 1.58 1xs9A1 LEU 28 HB3 -0.07 -0.11 -0.02 -0.04 1.64 1.39 1xs9A1 LEU 28 HG -0.17 0.20 0.03 -0.04 1.64 1.67 1xs9A1 LEU 28 HD13 -0.09 0.02 0.08 -0.04 0.93 0.90 1xs9A1 LEU 28 HD23 -0.11 -0.03 0.02 -0.04 0.89 0.72 1xs9A1 SER 29 H 0.01 -0.04 0.07 -0.55 8.46 7.95 1xs9A1 SER 29 HA 0.20 -0.09 0.30 -0.75 4.49 4.15 1xs9A1 SER 29 HB2 0.07 0.22 -0.11 -0.04 3.95 4.10 1xs9A1 SER 29 HB3 0.50 -0.07 0.00 -0.04 3.93 4.33 1xs9A1 LEU 30 H 0.01 -0.03 -0.04 -0.55 8.37 7.76 1xs9A1 LEU 30 HA -0.03 0.34 0.70 -0.75 4.35 4.61 1xs9A1 LEU 30 HB2 -0.07 -0.17 0.19 -0.04 1.64 1.56 1xs9A1 LEU 30 HB3 -0.05 0.21 -0.00 -0.04 1.64 1.76 1xs9A1 LEU 30 HG -0.06 -0.31 -0.08 -0.04 1.64 1.15 1xs9A1 LEU 30 HD13 -0.08 0.02 0.05 -0.04 0.93 0.88 1xs9A1 LEU 30 HD23 -0.05 0.04 -0.01 -0.04 0.89 0.84 1xs9A1 GLU 31 H -0.10 0.17 0.12 -0.55 8.60 8.25 1xs9A1 GLU 31 HA -0.17 0.18 0.32 -0.75 4.29 3.87 1xs9A1 GLU 31 HB2 -0.16 -0.02 0.15 -0.04 2.09 2.02 1xs9A1 GLU 31 HB3 -0.17 0.01 0.07 -0.04 1.99 1.86 1xs9A1 GLU 31 HG2 -0.12 0.05 0.08 -0.04 2.34 2.31 1xs9A1 GLU 31 HG3 -0.18 0.09 0.05 -0.04 2.34 2.26 1xs9A1 LYS 32 H -0.13 0.09 -0.16 -0.55 8.42 7.66 1xs9A1 LYS 32 HA -0.17 0.06 0.42 -0.75 4.32 3.89 1xs9A1 LYS 32 HB2 -0.14 -0.04 0.11 -0.04 1.87 1.76 1xs9A1 LYS 32 HB3 -0.09 0.07 -0.04 -0.04 1.79 1.69 1xs9A1 LYS 32 HG2 -0.15 -0.03 0.11 -0.04 1.46 1.35 1xs9A1 LYS 32 HG3 -0.14 0.02 0.04 -0.04 1.46 1.34 1xs9A1 LYS 32 HD2 -0.07 0.04 0.00 -0.04 1.69 1.62 1xs9A1 LYS 32 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.50 1xs9A1 LYS 32 HE2 -0.05 0.06 -0.00 -0.04 2.99 2.96 1xs9A1 LYS 32 HE3 -0.08 -0.02 0.08 -0.04 2.99 2.93 1xs9A1 VAL 33 H -0.07 0.08 -0.44 -0.55 8.24 7.25 1xs9A1 VAL 33 HA -0.02 0.16 0.59 -0.75 4.13 4.11 1xs9A1 VAL 33 HB 0.13 0.09 0.05 -0.04 2.12 2.34 1xs9A1 VAL 33 HG13 0.29 0.04 0.01 -0.04 0.97 1.27 1xs9A1 VAL 33 HG23 0.01 -0.05 0.06 -0.04 0.95 0.93 1xs9A1 SER 34 H -0.17 0.47 -0.17 -0.55 8.46 8.04 1xs9A1 SER 34 HA -1.01 0.15 0.39 -0.75 4.49 3.26 1xs9A1 SER 34 HB2 -0.29 -0.05 -0.04 -0.04 3.95 3.54 1xs9A1 SER 34 HB3 -0.52 0.02 0.02 -0.04 3.93 3.41 1xs9A1 GLU 35 H -0.20 0.11 -0.91 -0.55 8.60 7.05 1xs9A1 GLU 35 HA -0.16 0.28 0.33 -0.75 4.29 3.99 1xs9A1 GLU 35 HB2 -0.14 0.27 0.11 -0.04 2.09 2.29 1xs9A1 GLU 35 HB3 -0.11 0.02 -0.11 -0.04 1.99 1.75 1xs9A1 GLU 35 HG2 -0.08 -0.05 -0.12 -0.04 2.34 2.05 1xs9A1 GLU 35 HG3 -0.13 0.02 0.10 -0.04 2.34 2.28 1xs9A1 ARG 36 H -0.20 0.30 -0.38 -0.55 8.46 7.62 1xs9A1 ARG 36 HA -0.12 0.11 0.46 -0.75 4.34 4.03 1xs9A1 ARG 36 HB2 -0.06 0.00 0.11 -0.04 1.90 1.91 1xs9A1 ARG 36 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.70 1xs9A1 ARG 36 HG2 -0.03 0.07 0.07 -0.04 1.67 1.73 1xs9A1 ARG 36 HG3 -0.17 0.04 -0.19 -0.04 1.67 1.30 1xs9A1 ARG 36 HD2 0.05 -0.05 -0.00 -0.04 3.22 3.18 1xs9A1 ARG 36 HD3 0.18 0.01 -0.05 -0.04 3.22 3.32 1xs9A1 SER 37 H -0.39 0.27 -0.80 -0.55 8.46 7.00 1xs9A1 SER 37 HA -0.29 0.19 0.84 -0.75 4.49 4.48 1xs9A1 SER 37 HB2 -1.06 0.01 0.06 -0.04 3.95 2.91 1xs9A1 SER 37 HB3 -0.81 0.02 0.16 -0.04 3.93 3.26 1xs9A1 GLY 38 H -0.30 0.19 -0.44 -0.55 8.43 7.33 1xs9A1 GLY 38 HA2 -0.43 0.09 0.44 -0.51 4.01 3.59 1xs9A1 GLY 38 HA3 -0.27 -0.06 0.39 -0.51 4.01 3.57 1xs9A1 TYR 39 H -0.10 0.15 0.14 -0.55 8.29 7.94 1xs9A1 TYR 39 HA -0.08 0.26 0.84 -0.75 4.56 4.82 1xs9A1 TYR 39 HB2 -0.09 -0.04 -0.05 -0.04 3.06 2.83 1xs9A1 TYR 39 HB3 -0.12 -0.16 0.16 -0.04 2.98 2.81 1xs9A1 TYR 39 HD2 -0.10 -0.04 -0.03 -0.04 7.15 6.94 1xs9A1 TYR 39 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.70 1xs9A1 SER 40 H 0.16 0.15 0.16 -0.55 8.46 8.39 1xs9A1 SER 40 HA -0.02 0.13 0.44 -0.75 4.49 4.28 1xs9A1 SER 40 HB2 0.21 -0.15 0.01 -0.04 3.95 3.99 1xs9A1 SER 40 HB3 0.11 0.08 0.14 -0.04 3.93 4.21 1xs9A1 LYS 41 H -0.21 0.22 0.17 -0.55 8.42 8.04 1xs9A1 LYS 41 HA -0.17 0.11 0.32 -0.75 4.32 3.83 1xs9A1 LYS 41 HB2 -0.49 0.02 0.01 -0.04 1.87 1.37 1xs9A1 LYS 41 HB3 -0.37 0.04 0.00 -0.04 1.79 1.42 1xs9A1 LYS 41 HG2 -0.73 0.04 0.15 -0.04 1.46 0.87 1xs9A1 LYS 41 HG3 -1.64 -0.19 0.12 -0.04 1.46 -0.28 1xs9A1 LYS 41 HD2 -1.87 0.07 0.04 -0.04 1.69 -0.11 1xs9A1 LYS 41 HD3 -0.85 -0.00 0.02 -0.04 1.68 0.80 1xs9A1 LYS 41 HE2 -0.38 0.06 0.03 -0.04 2.99 2.67 1xs9A1 LYS 41 HE3 -0.37 -0.09 0.03 -0.04 2.99 2.52 1xs9A1 TRP 42 H -0.30 0.14 -0.11 -0.55 7.97 7.16 1xs9A1 TRP 42 HA 0.01 0.06 0.31 -0.75 4.62 4.25 1xs9A1 TRP 42 HB2 0.02 0.01 0.02 -0.04 3.23 3.23 1xs9A1 TRP 42 HB3 -0.01 0.08 0.05 -0.04 3.23 3.31 1xs9A1 TRP 42 HD1 -0.00 0.02 0.02 -0.04 7.22 7.22 1xs9A1 TRP 42 HE1 -0.00 0.04 0.01 -0.04 10.20 10.21 1xs9A1 TRP 42 HE3 0.02 -0.02 0.01 -0.04 7.59 7.56 1xs9A1 TRP 42 HZ2 -0.00 0.04 0.01 -0.04 7.44 7.45 1xs9A1 TRP 42 HZ3 0.01 0.04 0.02 -0.04 7.13 7.16 1xs9A1 TRP 42 HH2 0.00 0.05 0.02 -0.04 7.19 7.21 1xs9A1 HIS 43 H 0.25 0.23 -0.49 -0.55 8.41 7.85 1xs9A1 HIS 43 HA 0.09 0.17 0.73 -0.75 4.63 4.86 1xs9A1 HIS 43 HB2 0.09 -0.06 0.04 -0.04 3.26 3.30 1xs9A1 HIS 43 HB3 0.07 0.03 0.03 -0.04 3.20 3.29 1xs9A1 HIS 43 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.88 1xs9A1 HIS 43 HE1 -0.10 0.03 -0.02 -0.04 7.75 7.61 1xs9A1 LEU 44 H 0.15 0.77 0.00 -0.55 8.37 8.75 1xs9A1 LEU 44 HA 0.17 0.08 0.38 -0.75 4.35 4.22 1xs9A1 LEU 44 HB2 0.05 0.08 -0.09 -0.04 1.64 1.64 1xs9A1 LEU 44 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 1xs9A1 LEU 44 HG -0.03 -0.08 -0.11 -0.04 1.64 1.38 1xs9A1 LEU 44 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1xs9A1 LEU 44 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1xs9A1 GLN 45 H 0.06 0.69 -0.07 -0.55 8.47 8.60 1xs9A1 GLN 45 HA 0.06 -0.05 0.45 -0.75 4.36 4.07 1xs9A1 GLN 45 HB2 0.08 0.12 0.09 -0.04 2.15 2.39 1xs9A1 GLN 45 HB3 0.07 -0.01 0.01 -0.04 2.02 2.05 1xs9A1 GLN 45 HG2 -0.02 -0.20 0.11 -0.04 2.40 2.25 1xs9A1 GLN 45 HG3 -0.05 0.05 0.10 -0.04 2.39 2.45 1xs9A1 GLN 45 HE21 -0.06 -0.15 0.05 -0.04 6.97 6.78 1xs9A1 GLN 45 HE22 -0.06 0.06 -0.01 -0.04 7.69 7.64 1xs9A1 ARG 46 H 0.10 0.25 -0.38 -0.55 8.46 7.88 1xs9A1 ARG 46 HA 0.06 0.04 0.38 -0.75 4.34 4.07 1xs9A1 ARG 46 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1xs9A1 ARG 46 HB3 0.02 0.15 0.20 -0.04 1.80 2.13 1xs9A1 ARG 46 HG2 -0.00 0.03 -0.18 -0.04 1.67 1.48 1xs9A1 ARG 46 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.59 1xs9A1 ARG 46 HD2 -0.14 0.00 0.03 -0.04 3.22 3.07 1xs9A1 ARG 46 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.11 1xs9A1 MET 47 H 0.15 0.46 -0.16 -0.55 8.47 8.37 1xs9A1 MET 47 HA 0.08 0.06 0.39 -0.75 4.52 4.29 1xs9A1 MET 47 HB2 0.18 0.04 0.13 -0.04 2.15 2.45 1xs9A1 MET 47 HB3 0.12 0.02 -0.01 -0.04 2.03 2.12 1xs9A1 MET 47 HG2 0.14 -0.03 0.00 -0.04 2.63 2.70 1xs9A1 MET 47 HG3 0.29 0.15 0.08 -0.04 2.56 3.03 1xs9A1 MET 47 HE3 0.12 0.01 -0.07 -0.04 2.10 2.12 1xs9A1 PHE 48 H 0.23 0.66 -0.10 -0.55 8.34 8.58 1xs9A1 PHE 48 HA -0.01 0.04 0.47 -0.75 4.62 4.37 1xs9A1 PHE 48 HB2 -0.00 0.10 0.14 -0.04 3.15 3.36 1xs9A1 PHE 48 HB3 -0.00 -0.04 0.18 -0.04 3.06 3.15 1xs9A1 PHE 48 HD2 -0.03 0.05 -0.08 -0.04 7.28 7.18 1xs9A1 PHE 48 HE2 -0.11 -0.01 -0.16 -0.04 7.38 7.06 1xs9A1 PHE 48 HZ -0.48 0.04 -0.07 -0.04 7.32 6.76 1xs9A1 LYS 49 H 0.16 0.56 -0.12 -0.55 8.42 8.46 1xs9A1 LYS 49 HA 0.01 0.19 0.30 -0.75 4.32 4.07 1xs9A1 LYS 49 HB2 0.10 -0.11 0.06 -0.04 1.87 1.88 1xs9A1 LYS 49 HB3 0.05 0.10 0.11 -0.04 1.79 2.01 1xs9A1 LYS 49 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1xs9A1 LYS 49 HG3 -0.01 0.05 -0.26 -0.04 1.46 1.20 1xs9A1 LYS 49 HD2 -0.00 0.03 -0.54 -0.04 1.69 1.14 1xs9A1 LYS 49 HD3 0.07 -0.17 -0.34 -0.04 1.68 1.20 1xs9A1 LYS 49 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1xs9A1 LYS 49 HE3 -0.03 0.17 -0.04 -0.04 2.99 3.05 1xs9A1 LYS 50 H 0.01 0.41 -0.31 -0.55 8.42 7.98 1xs9A1 LYS 50 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1xs9A1 LYS 50 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.88 1xs9A1 LYS 50 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1xs9A1 LYS 50 HG2 0.02 0.16 0.15 -0.04 1.46 1.76 1xs9A1 LYS 50 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.23 1xs9A1 LYS 50 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 1xs9A1 LYS 50 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 1xs9A1 LYS 50 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 1xs9A1 LYS 50 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1xs9A1 GLU 51 H -0.12 0.15 -0.69 -0.55 8.60 7.39 1xs9A1 GLU 51 HA -0.05 0.14 0.93 -0.75 4.29 4.55 1xs9A1 GLU 51 HB2 -0.06 0.25 0.12 -0.04 2.09 2.37 1xs9A1 GLU 51 HB3 -0.19 -0.04 0.15 -0.04 1.99 1.87 1xs9A1 GLU 51 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.28 1xs9A1 GLU 51 HG3 0.03 -0.05 0.12 -0.04 2.34 2.40 1xs9A1 THR 52 H -0.46 0.54 0.28 -0.55 8.28 8.09 1xs9A1 THR 52 HA -1.03 0.14 0.67 -0.75 4.39 3.42 1xs9A1 THR 52 HB -0.67 0.17 0.18 -0.04 4.32 3.96 1xs9A1 THR 52 HG23 -1.09 -0.03 0.12 -0.04 1.22 0.18 1xs9A1 GLY 53 H -0.26 0.22 0.01 -0.55 8.43 7.86 1xs9A1 GLY 53 HA2 -0.17 0.13 0.31 -0.51 4.01 3.78 1xs9A1 GLY 53 HA3 -0.26 0.15 0.81 -0.51 4.01 4.20 1xs9A1 HIS 54 H -0.14 0.10 -0.21 -0.55 8.41 7.61 1xs9A1 HIS 54 HA 0.01 0.20 0.86 -0.75 4.63 4.96 1xs9A1 HIS 54 HB2 -0.01 0.02 -0.08 -0.04 3.26 3.15 1xs9A1 HIS 54 HB3 0.11 -0.01 0.01 -0.04 3.20 3.26 1xs9A1 HIS 54 HD2 0.04 -0.03 -0.01 -0.04 6.97 6.92 1xs9A1 HIS 54 HE1 0.03 -0.01 -0.28 -0.04 7.75 7.45 1xs9A1 SER 55 H 0.22 0.14 0.12 -0.55 8.46 8.40 1xs9A1 SER 55 HA 0.19 0.18 0.59 -0.75 4.49 4.69 1xs9A1 SER 55 HB2 0.11 -0.12 0.04 -0.04 3.95 3.94 1xs9A1 SER 55 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 1xs9A1 LEU 56 H 0.09 0.17 0.18 -0.55 8.37 8.26 1xs9A1 LEU 56 HA -0.28 0.21 0.38 -0.75 4.35 3.91 1xs9A1 LEU 56 HB2 -0.20 0.03 0.19 -0.04 1.64 1.62 1xs9A1 LEU 56 HB3 -0.19 -0.12 0.12 -0.04 1.64 1.41 1xs9A1 LEU 56 HG -1.86 0.09 -0.00 -0.04 1.64 -0.17 1xs9A1 LEU 56 HD13 -0.35 0.01 -0.09 -0.04 0.93 0.46 1xs9A1 LEU 56 HD23 -0.29 -0.01 -0.14 -0.04 0.89 0.41 1xs9A1 GLY 57 H -0.03 0.11 0.07 -0.55 8.43 8.03 1xs9A1 GLY 57 HA2 -0.03 0.09 0.39 -0.51 4.01 3.95 1xs9A1 GLY 57 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 1xs9A1 GLN 58 H 0.06 -0.05 -0.65 -0.55 8.47 7.28 1xs9A1 GLN 58 HA 0.04 0.12 0.45 -0.75 4.36 4.21 1xs9A1 GLN 58 HB2 0.07 -0.04 0.04 -0.04 2.15 2.18 1xs9A1 GLN 58 HB3 0.12 0.06 0.06 -0.04 2.02 2.23 1xs9A1 GLN 58 HG2 0.05 0.04 -0.13 -0.04 2.40 2.32 1xs9A1 GLN 58 HG3 0.05 0.04 0.03 -0.04 2.39 2.47 1xs9A1 GLN 58 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 1xs9A1 GLN 58 HE22 0.15 0.04 0.01 -0.04 7.69 7.84 1xs9A1 TYR 59 H 0.20 0.45 -0.12 -0.55 8.29 8.27 1xs9A1 TYR 59 HA -0.01 0.01 0.35 -0.75 4.56 4.16 1xs9A1 TYR 59 HB2 0.19 -0.00 0.04 -0.04 3.06 3.25 1xs9A1 TYR 59 HB3 0.08 0.11 0.20 -0.04 2.98 3.33 1xs9A1 TYR 59 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.06 1xs9A1 TYR 59 HE2 0.12 0.06 -0.08 -0.04 6.85 6.91 1xs9A1 ILE 60 H 0.05 0.47 -0.14 -0.55 8.25 8.08 1xs9A1 ILE 60 HA -0.19 0.08 0.33 -0.75 4.18 3.64 1xs9A1 ILE 60 HB -0.06 -0.01 0.09 -0.04 1.89 1.87 1xs9A1 ILE 60 HG12 -0.01 0.21 -0.01 -0.04 1.49 1.64 1xs9A1 ILE 60 HG13 -0.03 -0.16 -0.01 -0.04 1.21 0.96 1xs9A1 ILE 60 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.78 1xs9A1 ILE 60 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 1xs9A1 ARG 61 H -0.06 0.33 -0.20 -0.55 8.46 7.97 1xs9A1 ARG 61 HA -0.10 0.06 0.40 -0.75 4.34 3.94 1xs9A1 ARG 61 HB2 -0.03 0.10 0.19 -0.04 1.90 2.11 1xs9A1 ARG 61 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.68 1xs9A1 ARG 61 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 1xs9A1 ARG 61 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 1xs9A1 ARG 61 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 1xs9A1 ARG 61 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1xs9A1 SER 62 H -0.10 0.49 -0.15 -0.55 8.46 8.15 1xs9A1 SER 62 HA -0.36 0.03 0.40 -0.75 4.49 3.80 1xs9A1 SER 62 HB2 -0.09 0.06 0.17 -0.04 3.95 4.05 1xs9A1 SER 62 HB3 0.02 -0.05 0.07 -0.04 3.93 3.92 1xs9A1 ARG 63 H -0.31 0.68 -0.11 -0.55 8.46 8.17 1xs9A1 ARG 63 HA -0.18 0.10 0.44 -0.75 4.34 3.94 1xs9A1 ARG 63 HB2 -0.46 0.13 0.09 -0.04 1.90 1.62 1xs9A1 ARG 63 HB3 -0.20 -0.02 -0.08 -0.04 1.80 1.46 1xs9A1 ARG 63 HG2 -0.31 -0.06 -0.15 -0.04 1.67 1.11 1xs9A1 ARG 63 HG3 -1.14 -0.05 -0.12 -0.04 1.67 0.32 1xs9A1 ARG 63 HD2 0.11 -0.06 -0.56 -0.04 3.22 2.67 1xs9A1 ARG 63 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.99 1xs9A1 LYS 64 H -0.19 0.55 -0.10 -0.55 8.42 8.13 1xs9A1 LYS 64 HA -0.05 0.05 0.41 -0.75 4.32 3.98 1xs9A1 LYS 64 HB2 -0.08 0.03 0.19 -0.04 1.87 1.96 1xs9A1 LYS 64 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 1xs9A1 LYS 64 HG2 0.15 0.05 0.07 -0.04 1.46 1.69 1xs9A1 LYS 64 HG3 -0.04 0.10 0.09 -0.04 1.46 1.57 1xs9A1 LYS 64 HD2 -0.08 -0.18 -0.02 -0.04 1.69 1.37 1xs9A1 LYS 64 HD3 0.16 0.00 0.03 -0.04 1.68 1.83 1xs9A1 LYS 64 HE2 0.06 0.26 0.16 -0.04 2.99 3.43 1xs9A1 LYS 64 HE3 -0.04 -0.07 0.10 -0.04 2.99 2.94 1xs9A1 MET 65 H -0.31 0.59 -0.22 -0.55 8.47 7.98 1xs9A1 MET 65 HA -0.16 -0.03 0.37 -0.75 4.52 3.94 1xs9A1 MET 65 HB2 -1.06 0.18 0.22 -0.04 2.15 1.45 1xs9A1 MET 65 HB3 -0.98 -0.04 0.00 -0.04 2.03 0.98 1xs9A1 MET 65 HG2 -0.40 0.08 0.04 -0.04 2.63 2.31 1xs9A1 MET 65 HG3 -1.26 -0.03 -0.05 -0.04 2.56 1.18 1xs9A1 MET 65 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 1xs9A1 THR 66 H -0.30 0.50 -0.03 -0.55 8.28 7.90 1xs9A1 THR 66 HA -0.52 0.03 0.43 -0.75 4.39 3.57 1xs9A1 THR 66 HB -0.43 -0.04 0.18 -0.04 4.32 3.98 1xs9A1 THR 66 HG23 -0.17 0.20 0.22 -0.04 1.22 1.43 1xs9A1 GLU 67 H -0.19 0.52 -0.28 -0.55 8.60 8.11 1xs9A1 GLU 67 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 1xs9A1 GLU 67 HB2 -0.06 0.14 0.19 -0.04 2.09 2.32 1xs9A1 GLU 67 HB3 0.17 -0.04 -0.01 -0.04 1.99 2.06 1xs9A1 GLU 67 HG2 -0.02 0.15 0.04 -0.04 2.34 2.47 1xs9A1 GLU 67 HG3 0.09 -0.02 -0.05 -0.04 2.34 2.31 1xs9A1 ILE 68 H -0.27 0.64 -0.12 -0.55 8.25 7.95 1xs9A1 ILE 68 HA -0.19 0.02 0.44 -0.75 4.18 3.70 1xs9A1 ILE 68 HB -0.09 0.12 0.14 -0.04 1.89 2.01 1xs9A1 ILE 68 HG12 -0.98 -0.04 -0.01 -0.04 1.49 0.42 1xs9A1 ILE 68 HG13 -0.96 0.25 0.11 -0.04 1.21 0.58 1xs9A1 ILE 68 HG23 -0.21 -0.04 -0.13 -0.04 0.93 0.51 1xs9A1 ILE 68 HD13 -0.24 -0.04 -0.09 -0.04 0.88 0.47 1xs9A1 ALA 69 H -0.11 0.56 -0.16 -0.55 8.40 8.14 1xs9A1 ALA 69 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 1xs9A1 ALA 69 HB3 -0.61 0.05 0.09 -0.04 1.41 0.90 1xs9A1 GLN 70 H -0.09 0.55 -0.25 -0.55 8.47 8.14 1xs9A1 GLN 70 HA 0.17 0.05 0.46 -0.75 4.36 4.30 1xs9A1 GLN 70 HB2 0.04 0.18 0.17 -0.04 2.15 2.50 1xs9A1 GLN 70 HB3 0.11 -0.09 0.06 -0.04 2.02 2.06 1xs9A1 GLN 70 HG2 0.33 -0.07 0.03 -0.04 2.40 2.65 1xs9A1 GLN 70 HG3 -0.05 0.34 0.11 -0.04 2.39 2.75 1xs9A1 GLN 70 HE21 0.13 -0.05 -0.08 -0.04 6.97 6.93 1xs9A1 GLN 70 HE22 -0.02 0.02 -0.15 -0.04 7.69 7.50 1xs9A1 LYS 71 H 0.02 0.45 -0.24 -0.55 8.42 8.10 1xs9A1 LYS 71 HA 0.06 -0.10 0.46 -0.75 4.32 3.98 1xs9A1 LYS 71 HB2 0.05 0.14 0.12 -0.04 1.87 2.14 1xs9A1 LYS 71 HB3 0.09 -0.12 0.11 -0.04 1.79 1.82 1xs9A1 LYS 71 HG2 0.09 -0.10 0.03 -0.04 1.46 1.44 1xs9A1 LYS 71 HG3 0.08 0.22 0.11 -0.04 1.46 1.83 1xs9A1 LYS 71 HD2 0.29 0.05 -0.05 -0.04 1.69 1.94 1xs9A1 LYS 71 HD3 0.19 -0.08 0.00 -0.04 1.68 1.76 1xs9A1 LYS 71 HE2 0.17 0.02 -0.02 -0.04 2.99 3.12 1xs9A1 LYS 71 HE3 0.11 -0.07 -0.01 -0.04 2.99 2.98 1xs9A1 LEU 72 H 0.03 0.22 -0.76 -0.55 8.37 7.31 1xs9A1 LEU 72 HA -0.01 0.09 0.68 -0.75 4.35 4.36 1xs9A1 LEU 72 HB2 -0.00 0.14 0.11 -0.04 1.64 1.85 1xs9A1 LEU 72 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1xs9A1 LEU 72 HG -0.13 0.09 -0.14 -0.04 1.64 1.41 1xs9A1 LEU 72 HD13 -0.56 -0.04 -0.09 -0.04 0.93 0.20 1xs9A1 LEU 72 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 1xs9A1 LYS 73 H 0.08 0.11 -0.17 -0.55 8.42 7.89 1xs9A1 LYS 73 HA 0.03 0.24 0.84 -0.75 4.32 4.68 1xs9A1 LYS 73 HB2 0.12 -0.09 0.21 -0.04 1.87 2.07 1xs9A1 LYS 73 HB3 0.05 -0.04 0.02 -0.04 1.79 1.78 1xs9A1 LYS 73 HG2 0.07 0.18 -0.04 -0.04 1.46 1.62 1xs9A1 LYS 73 HG3 0.28 0.04 -0.06 -0.04 1.46 1.68 1xs9A1 LYS 73 HD2 0.04 -0.09 -0.08 -0.04 1.69 1.52 1xs9A1 LYS 73 HD3 0.09 -0.14 -0.04 -0.04 1.68 1.55 1xs9A1 LYS 73 HE2 -0.14 0.25 0.08 -0.04 2.99 3.14 1xs9A1 LYS 73 HE3 -0.11 0.28 0.07 -0.04 2.99 3.19 1xs9A1 GLU 74 H 0.07 0.59 0.29 -0.55 8.60 9.01 1xs9A1 GLU 74 HA 0.03 0.04 0.53 -0.75 4.29 4.14 1xs9A1 GLU 74 HB2 0.06 0.16 0.19 -0.04 2.09 2.46 1xs9A1 GLU 74 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 1xs9A1 GLU 74 HG2 0.06 -0.06 0.03 -0.04 2.34 2.32 1xs9A1 GLU 74 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1xs9A1 SER 75 H 0.04 0.09 -0.02 -0.55 8.46 8.02 1xs9A1 SER 75 HA 0.02 0.11 0.69 -0.75 4.49 4.55 1xs9A1 SER 75 HB2 0.04 0.21 0.13 -0.04 3.95 4.30 1xs9A1 SER 75 HB3 0.03 -0.10 0.15 -0.04 3.93 3.97 1xs9A1 ASN 76 H 0.01 0.03 0.10 -0.55 8.53 8.12 1xs9A1 ASN 76 HA 0.01 0.37 0.79 -0.75 4.76 5.18 1xs9A1 ASN 76 HB2 -0.00 0.07 -0.08 -0.04 2.88 2.83 1xs9A1 ASN 76 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.71 1xs9A1 ASN 76 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 1xs9A1 ASN 76 HD22 0.00 -0.04 0.03 -0.04 7.74 7.68 1xs9A1 GLU 77 H 0.02 0.13 -0.10 -0.55 8.60 8.11 1xs9A1 GLU 77 HA -0.04 0.03 0.43 -0.75 4.29 3.96 1xs9A1 GLU 77 HB2 0.11 0.10 0.07 -0.04 2.09 2.33 1xs9A1 GLU 77 HB3 0.20 -0.02 0.01 -0.04 1.99 2.13 1xs9A1 GLU 77 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1xs9A1 GLU 77 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 1xs9A1 PRO 78 HA 0.03 0.11 0.41 -0.51 4.44 4.48 1xs9A1 PRO 78 HB2 0.07 -0.29 0.02 -0.04 2.28 2.03 1xs9A1 PRO 78 HB3 0.01 0.11 0.16 -0.04 2.02 2.26 1xs9A1 PRO 78 HG2 0.04 -0.06 0.12 -0.04 2.03 2.09 1xs9A1 PRO 78 HG3 -0.05 0.09 0.11 -0.04 2.03 2.15 1xs9A1 PRO 78 HD2 -0.13 0.07 0.26 -0.04 3.68 3.83 1xs9A1 PRO 78 HD3 -0.05 0.26 0.25 -0.04 3.65 4.07 1xs9A1 ILE 79 H 0.01 0.19 0.18 -0.55 8.25 8.07 1xs9A1 ILE 79 HA -0.05 0.23 0.37 -0.75 4.18 3.98 1xs9A1 ILE 79 HB -0.06 -0.09 0.10 -0.04 1.89 1.80 1xs9A1 ILE 79 HG12 -0.07 0.15 -0.05 -0.04 1.49 1.48 1xs9A1 ILE 79 HG13 0.01 0.01 0.12 -0.04 1.21 1.31 1xs9A1 ILE 79 HG23 -0.15 0.00 -0.05 -0.04 0.93 0.69 1xs9A1 ILE 79 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1xs9A1 LEU 80 H 0.00 0.12 -0.09 -0.55 8.37 7.86 1xs9A1 LEU 80 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 1xs9A1 LEU 80 HB2 -0.00 -0.00 0.12 -0.04 1.64 1.71 1xs9A1 LEU 80 HB3 0.04 0.06 0.03 -0.04 1.64 1.72 1xs9A1 LEU 80 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 1xs9A1 LEU 80 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1xs9A1 LEU 80 HD23 0.04 0.04 -0.10 -0.04 0.89 0.82 1xs9A1 TYR 81 H 0.14 0.04 -0.45 -0.55 8.29 7.48 1xs9A1 TYR 81 HA 0.02 0.07 0.39 -0.75 4.56 4.28 1xs9A1 TYR 81 HB2 0.00 -0.05 0.06 -0.04 3.06 3.04 1xs9A1 TYR 81 HB3 0.01 0.18 0.07 -0.04 2.98 3.20 1xs9A1 TYR 81 HD2 0.02 0.01 -0.09 -0.04 7.15 7.04 1xs9A1 TYR 81 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 1xs9A1 LEU 82 H 0.15 0.65 -0.12 -0.55 8.37 8.50 1xs9A1 LEU 82 HA 0.05 0.07 0.32 -0.75 4.35 4.04 1xs9A1 LEU 82 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 1xs9A1 LEU 82 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1xs9A1 LEU 82 HG 0.17 0.06 -0.17 -0.04 1.64 1.66 1xs9A1 LEU 82 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.73 1xs9A1 LEU 82 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.02 1xs9A1 ALA 83 H -0.01 0.49 -0.34 -0.55 8.40 7.99 1xs9A1 ALA 83 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1xs9A1 ALA 83 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1xs9A1 GLU 84 H 0.01 0.48 -0.07 -0.55 8.60 8.47 1xs9A1 GLU 84 HA 0.04 0.23 0.34 -0.75 4.29 4.14 1xs9A1 GLU 84 HB2 0.00 -0.04 0.12 -0.04 2.09 2.14 1xs9A1 GLU 84 HB3 -0.07 0.04 0.08 -0.04 1.99 2.00 1xs9A1 GLU 84 HG2 -0.01 0.04 0.05 -0.04 2.34 2.37 1xs9A1 GLU 84 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1xs9A1 ARG 85 H -0.17 0.57 -0.29 -0.55 8.46 8.03 1xs9A1 ARG 85 HA -0.21 -0.03 0.43 -0.75 4.34 3.77 1xs9A1 ARG 85 HB2 -0.84 -0.08 0.05 -0.04 1.90 0.99 1xs9A1 ARG 85 HB3 -0.24 0.05 0.14 -0.04 1.80 1.71 1xs9A1 ARG 85 HG2 -0.27 0.02 0.05 -0.04 1.67 1.43 1xs9A1 ARG 85 HG3 -0.33 -0.13 -0.01 -0.04 1.67 1.16 1xs9A1 ARG 85 HD2 -0.24 0.08 -0.07 -0.04 3.22 2.96 1xs9A1 ARG 85 HD3 -0.38 0.16 -0.02 -0.04 3.22 2.94 1xs9A1 TYR 86 H 0.19 0.46 -0.12 -0.55 8.29 8.27 1xs9A1 TYR 86 HA -0.04 0.25 0.34 -0.75 4.56 4.35 1xs9A1 TYR 86 HB2 0.22 0.10 0.17 -0.04 3.06 3.51 1xs9A1 TYR 86 HB3 0.17 -0.12 0.04 -0.04 2.98 3.03 1xs9A1 TYR 86 HD2 -0.00 0.07 0.09 -0.04 7.15 7.27 1xs9A1 TYR 86 HE2 -0.01 -0.08 -0.03 -0.04 6.85 6.68 1xs9A1 GLY 87 H 0.05 0.20 -0.62 -0.55 8.43 7.51 1xs9A1 GLY 87 HA2 -0.06 -0.01 0.21 -0.51 4.01 3.64 1xs9A1 GLY 87 HA3 -0.13 0.14 0.69 -0.51 4.01 4.20 1xs9A1 PHE 88 H 0.22 0.67 0.01 -0.55 8.34 8.70 1xs9A1 PHE 88 HA -0.00 0.03 0.59 -0.75 4.62 4.48 1xs9A1 PHE 88 HB2 -0.00 0.00 -0.06 -0.04 3.15 3.05 1xs9A1 PHE 88 HB3 -0.01 -0.16 -0.04 -0.04 3.06 2.82 1xs9A1 PHE 88 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1xs9A1 PHE 88 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.24 1xs9A1 PHE 88 HZ -0.07 0.02 -0.08 -0.04 7.32 7.15 1xs9A1 GLU 89 H 0.10 0.11 0.15 -0.55 8.60 8.42 1xs9A1 GLU 89 HA 0.03 0.16 0.37 -0.75 4.29 4.10 1xs9A1 GLU 89 HB2 0.05 -0.08 0.14 -0.04 2.09 2.16 1xs9A1 GLU 89 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 1xs9A1 GLU 89 HG2 0.00 0.05 0.07 -0.04 2.34 2.43 1xs9A1 GLU 89 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1xs9A1 SER 90 H 0.12 0.10 -0.14 -0.55 8.46 7.99 1xs9A1 SER 90 HA 0.03 0.26 0.61 -0.75 4.49 4.65 1xs9A1 SER 90 HB2 0.01 -0.17 0.08 -0.04 3.95 3.84 1xs9A1 SER 90 HB3 0.02 0.24 -0.06 -0.04 3.93 4.10 1xs9A1 GLN 91 H -0.00 0.26 0.15 -0.55 8.47 8.33 1xs9A1 GLN 91 HA -0.07 0.16 0.43 -0.75 4.36 4.12 1xs9A1 GLN 91 HB2 -0.03 0.03 0.10 -0.04 2.15 2.22 1xs9A1 GLN 91 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 1xs9A1 GLN 91 HG2 -0.07 0.00 -0.22 -0.04 2.40 2.07 1xs9A1 GLN 91 HG3 -0.08 0.02 -0.17 -0.04 2.39 2.13 1xs9A1 GLN 91 HE21 -0.07 -0.00 -0.05 -0.04 6.97 6.80 1xs9A1 GLN 91 HE22 -0.08 0.06 -0.01 -0.04 7.69 7.62 1xs9A1 GLN 92 H -0.01 0.11 -0.13 -0.55 8.47 7.90 1xs9A1 GLN 92 HA -0.02 0.11 0.36 -0.75 4.36 4.05 1xs9A1 GLN 92 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 1xs9A1 GLN 92 HB3 0.01 0.09 -0.05 -0.04 2.02 2.02 1xs9A1 GLN 92 HG2 0.00 0.08 0.01 -0.04 2.40 2.44 1xs9A1 GLN 92 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 1xs9A1 GLN 92 HE21 -0.01 0.06 -0.00 -0.04 6.97 6.97 1xs9A1 GLN 92 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 1xs9A1 THR 93 H 0.02 0.06 -0.48 -0.55 8.28 7.33 1xs9A1 THR 93 HA 0.05 0.09 0.39 -0.75 4.39 4.17 1xs9A1 THR 93 HB 0.16 0.15 0.14 -0.04 4.32 4.73 1xs9A1 THR 93 HG23 0.25 0.02 -0.06 -0.04 1.22 1.39 1xs9A1 LEU 94 H -0.14 0.34 -0.11 -0.55 8.37 7.92 1xs9A1 LEU 94 HA -0.72 0.07 0.39 -0.75 4.35 3.34 1xs9A1 LEU 94 HB2 -0.95 0.03 0.10 -0.04 1.64 0.78 1xs9A1 LEU 94 HB3 -0.32 0.05 0.17 -0.04 1.64 1.51 1xs9A1 LEU 94 HG -0.33 -0.04 -0.27 -0.04 1.64 0.97 1xs9A1 LEU 94 HD13 -0.58 0.01 0.00 -0.04 0.93 0.33 1xs9A1 LEU 94 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.51 1xs9A1 THR 95 H -0.11 0.57 -0.21 -0.55 8.28 7.98 1xs9A1 THR 95 HA -0.04 0.01 0.41 -0.75 4.39 4.01 1xs9A1 THR 95 HB -0.02 0.14 0.11 -0.04 4.32 4.51 1xs9A1 THR 95 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1xs9A1 ARG 96 H -0.00 0.39 -0.33 -0.55 8.46 7.97 1xs9A1 ARG 96 HA 0.04 0.03 0.42 -0.75 4.34 4.08 1xs9A1 ARG 96 HB2 0.03 -0.02 0.10 -0.04 1.90 1.98 1xs9A1 ARG 96 HB3 0.04 0.15 0.23 -0.04 1.80 2.18 1xs9A1 ARG 96 HG2 0.05 0.02 -0.24 -0.04 1.67 1.46 1xs9A1 ARG 96 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 1xs9A1 ARG 96 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1xs9A1 ARG 96 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1xs9A1 THR 97 H 0.04 0.55 -0.01 -0.55 8.28 8.30 1xs9A1 THR 97 HA 0.07 0.03 0.34 -0.75 4.39 4.07 1xs9A1 THR 97 HB 0.03 0.07 0.08 -0.04 4.32 4.46 1xs9A1 THR 97 HG23 0.10 -0.00 -0.03 -0.04 1.22 1.24 1xs9A1 PHE 98 H 0.13 0.68 -0.10 -0.55 8.34 8.50 1xs9A1 PHE 98 HA 0.08 0.04 0.40 -0.75 4.62 4.38 1xs9A1 PHE 98 HB2 -0.09 0.16 0.14 -0.04 3.15 3.31 1xs9A1 PHE 98 HB3 0.00 0.00 0.09 -0.04 3.06 3.11 1xs9A1 PHE 98 HD2 -0.04 0.17 -0.04 -0.04 7.28 7.33 1xs9A1 PHE 98 HE2 -0.45 0.04 -0.08 -0.04 7.38 6.85 1xs9A1 PHE 98 HZ -1.07 0.04 -0.01 -0.04 7.32 6.24 1xs9A1 LYS 99 H 0.18 0.49 -0.25 -0.55 8.42 8.29 1xs9A1 LYS 99 HA 0.18 -0.00 0.17 -0.75 4.32 3.92 1xs9A1 LYS 99 HB2 0.12 0.01 0.05 -0.04 1.87 2.01 1xs9A1 LYS 99 HB3 0.08 0.09 0.10 -0.04 1.79 2.02 1xs9A1 LYS 99 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.37 1xs9A1 LYS 99 HG3 0.07 0.01 -0.15 -0.04 1.46 1.35 1xs9A1 LYS 99 HD2 0.12 -0.06 -0.47 -0.04 1.69 1.24 1xs9A1 LYS 99 HD3 0.11 -0.09 -0.20 -0.04 1.68 1.46 1xs9A1 LYS 99 HE2 0.08 0.02 0.00 -0.04 2.99 3.05 1xs9A1 LYS 99 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.91 1xs9A1 ASN 100 H 0.07 0.47 -0.33 -0.55 8.53 8.20 1xs9A1 ASN 100 HA 0.02 0.09 0.59 -0.75 4.76 4.71 1xs9A1 ASN 100 HB2 0.04 0.18 0.13 -0.04 2.88 3.19 1xs9A1 ASN 100 HB3 0.03 -0.06 0.14 -0.04 2.79 2.85 1xs9A1 ASN 100 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 1xs9A1 ASN 100 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1xs9A1 TYR 101 H 0.03 0.12 -0.72 -0.55 8.29 7.18 1xs9A1 TYR 101 HA -0.23 0.15 0.95 -0.75 4.56 4.69 1xs9A1 TYR 101 HB2 -0.27 0.07 -0.03 -0.04 3.06 2.78 1xs9A1 TYR 101 HB3 -0.59 -0.04 0.19 -0.04 2.98 2.50 1xs9A1 TYR 101 HD2 -1.42 0.00 -0.11 -0.04 7.15 5.58 1xs9A1 TYR 101 HE2 -0.51 0.08 0.06 -0.04 6.85 6.44 1xs9A1 PHE 102 H -0.07 0.64 0.29 -0.55 8.34 8.65 1xs9A1 PHE 102 HA -0.04 0.17 0.71 -0.75 4.62 4.72 1xs9A1 PHE 102 HB2 -0.42 0.09 0.13 -0.04 3.15 2.92 1xs9A1 PHE 102 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 1xs9A1 PHE 102 HD2 -0.96 0.02 0.08 -0.04 7.28 6.38 1xs9A1 PHE 102 HE2 -0.29 0.04 -0.13 -0.04 7.38 6.96 1xs9A1 PHE 102 HZ -0.53 -0.09 -0.33 -0.04 7.32 6.32 1xs9A1 ASP 103 H 0.08 0.12 -0.12 -0.55 8.40 7.93 1xs9A1 ASP 103 HA 0.08 0.36 0.39 -0.75 4.63 4.71 1xs9A1 ASP 103 HB2 0.08 0.23 -0.25 -0.04 2.71 2.73 1xs9A1 ASP 103 HB3 0.07 -0.09 0.14 -0.04 2.70 2.78 1xs9A1 VAL 104 H 0.27 0.06 -0.75 -0.55 8.24 7.27 1xs9A1 VAL 104 HA 0.18 0.20 0.90 -0.75 4.13 4.65 1xs9A1 VAL 104 HB 0.60 -0.01 -0.05 -0.04 2.12 2.63 1xs9A1 VAL 104 HG13 0.20 0.01 -0.14 -0.04 0.97 1.00 1xs9A1 VAL 104 HG23 0.19 0.08 -0.14 -0.04 0.95 1.04 1xs9A1 PRO 105 HA 0.15 0.15 0.42 -0.51 4.44 4.65 1xs9A1 PRO 105 HB2 0.09 -0.21 0.07 -0.04 2.28 2.19 1xs9A1 PRO 105 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 1xs9A1 PRO 105 HG2 0.08 0.04 0.09 -0.04 2.03 2.19 1xs9A1 PRO 105 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 1xs9A1 PRO 105 HD2 0.12 0.07 0.19 -0.04 3.68 4.02 1xs9A1 PRO 105 HD3 0.12 0.31 0.20 -0.04 3.65 4.24 1xs9A1 PRO 106 HA -0.95 0.19 0.31 -0.51 4.44 3.48 1xs9A1 PRO 106 HB2 -0.23 -0.07 0.04 -0.04 2.28 1.98 1xs9A1 PRO 106 HB3 -0.66 0.12 0.03 -0.04 2.02 1.47 1xs9A1 PRO 106 HG2 -0.19 -0.04 0.02 -0.04 2.03 1.77 1xs9A1 PRO 106 HG3 -0.48 0.13 0.05 -0.04 2.03 1.68 1xs9A1 PRO 106 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1xs9A1 PRO 106 HD3 0.11 0.25 0.25 -0.04 3.65 4.21 1xs9A1 HIS 107 H 0.03 0.07 -0.20 -0.55 8.41 7.76 1xs9A1 HIS 107 HA -0.06 0.17 0.44 -0.75 4.63 4.42 1xs9A1 HIS 107 HB2 -0.05 -0.06 0.08 -0.04 3.26 3.19 1xs9A1 HIS 107 HB3 -0.02 -0.00 0.01 -0.04 3.20 3.14 1xs9A1 HIS 107 HD2 -0.04 0.01 0.05 -0.04 6.97 6.94 1xs9A1 HIS 107 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1xs9A1 LYS 108 H 0.07 0.07 -0.30 -0.55 8.42 7.70 1xs9A1 LYS 108 HA -0.07 0.09 0.47 -0.75 4.32 4.06 1xs9A1 LYS 108 HB2 0.06 -0.08 0.09 -0.04 1.87 1.89 1xs9A1 LYS 108 HB3 0.09 0.11 0.03 -0.04 1.79 1.98 1xs9A1 LYS 108 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1xs9A1 LYS 108 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1xs9A1 LYS 108 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1xs9A1 LYS 108 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1xs9A1 LYS 108 HE2 0.07 0.02 0.03 -0.04 2.99 3.07 1xs9A1 LYS 108 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1xs9A1 TYR 109 H 0.15 0.60 -0.19 -0.55 8.29 8.30 1xs9A1 TYR 109 HA 0.03 -0.01 0.33 -0.75 4.56 4.16 1xs9A1 TYR 109 HB2 0.18 0.03 -0.11 -0.04 3.06 3.13 1xs9A1 TYR 109 HB3 -0.02 0.11 -0.06 -0.04 2.98 2.97 1xs9A1 TYR 109 HD2 0.11 0.02 -0.11 -0.04 7.15 7.14 1xs9A1 TYR 109 HE2 0.08 0.02 -0.03 -0.04 6.85 6.87 1xs9A1 ARG 110 H 0.01 0.15 -0.58 -0.55 8.46 7.49 1xs9A1 ARG 110 HA 0.02 0.21 0.29 -0.75 4.34 4.10 1xs9A1 ARG 110 HB2 -0.03 0.07 0.16 -0.04 1.90 2.06 1xs9A1 ARG 110 HB3 -0.10 -0.01 0.17 -0.04 1.80 1.81 1xs9A1 ARG 110 HG2 -0.16 -0.15 -0.02 -0.04 1.67 1.30 1xs9A1 ARG 110 HG3 -0.08 0.00 -0.31 -0.04 1.67 1.24 1xs9A1 ARG 110 HD2 -0.03 -0.13 0.02 -0.04 3.22 3.04 1xs9A1 ARG 110 HD3 -0.01 0.58 0.18 -0.04 3.22 3.93 1xs9A1 MET 111 H -0.10 0.19 -0.36 -0.55 8.47 7.65 1xs9A1 MET 111 HA -0.08 0.17 0.69 -0.75 4.52 4.54 1xs9A1 MET 111 HB2 -0.15 0.03 0.14 -0.04 2.15 2.14 1xs9A1 MET 111 HB3 -0.08 -0.10 0.03 -0.04 2.03 1.84 1xs9A1 MET 111 HG2 -0.15 0.06 -0.06 -0.04 2.63 2.44 1xs9A1 MET 111 HG3 -0.14 -0.09 0.01 -0.04 2.56 2.31 1xs9A1 MET 111 HE3 -0.05 0.04 0.07 -0.04 2.10 2.12 1xs9A1 THR 112 H -0.10 0.35 -0.17 -0.55 8.28 7.81 1xs9A1 THR 112 HA -0.08 -0.07 0.63 -0.75 4.39 4.12 1xs9A1 THR 112 HB -0.17 -0.21 0.03 -0.04 4.32 3.93 1xs9A1 THR 112 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 1xs9A1 ASN 113 H -0.07 0.14 0.27 -0.55 8.53 8.32 1xs9A1 ASN 113 HA -0.07 0.27 0.56 -0.75 4.76 4.76 1xs9A1 ASN 113 HB2 -0.04 -0.08 0.13 -0.04 2.88 2.84 1xs9A1 ASN 113 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.73 1xs9A1 ASN 113 HD21 -0.05 0.01 0.14 -0.04 7.03 7.09 1xs9A1 ASN 113 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.69 1xs9A1 MET 114 H -0.07 -0.02 -0.04 -0.55 8.47 7.79 1xs9A1 MET 114 HA -0.05 0.11 0.47 -0.75 4.52 4.30 1xs9A1 MET 114 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.11 1xs9A1 MET 114 HB3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 1xs9A1 MET 114 HG2 -0.04 0.00 -0.06 -0.04 2.63 2.49 1xs9A1 MET 114 HG3 -0.03 0.01 0.06 -0.04 2.56 2.56 1xs9A1 MET 114 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.03 1xs9A1 GLN 115 H -0.15 0.01 -0.50 -0.55 8.47 7.29 1xs9A1 GLN 115 HA -0.14 -0.02 0.49 -0.75 4.36 3.93 1xs9A1 GLN 115 HB2 -0.40 0.01 0.06 -0.04 2.15 1.78 1xs9A1 GLN 115 HB3 -0.74 0.12 -0.04 -0.04 2.02 1.32 1xs9A1 GLN 115 HG2 -0.41 -0.01 -0.01 -0.04 2.40 1.93 1xs9A1 GLN 115 HG3 -0.17 0.02 0.02 -0.04 2.39 2.22 1xs9A1 GLN 115 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.77 1xs9A1 GLN 115 HE22 -0.10 0.01 -0.05 -0.04 7.69 7.51 1xs9A1 GLY 116 H -0.11 0.03 0.05 -0.55 8.43 7.85 1xs9A1 GLY 116 HA2 -0.13 0.30 0.80 -0.51 4.01 4.48 1xs9A1 GLY 116 HA3 -0.12 -0.05 0.31 -0.51 4.01 3.64 1xs9A1 GLU 117 H -0.20 0.16 0.06 -0.55 8.60 8.07 1xs9A1 GLU 117 HA -1.48 0.18 0.58 -0.75 4.29 2.81 1xs9A1 GLU 117 HB2 -0.18 0.02 0.11 -0.04 2.09 2.00 1xs9A1 GLU 117 HB3 -0.12 -0.02 0.24 -0.04 1.99 2.05 1xs9A1 GLU 117 HG2 0.07 -0.03 0.05 -0.04 2.34 2.38 1xs9A1 GLU 117 HG3 -0.26 0.01 -0.02 -0.04 2.34 2.03 1xs9A1 SER 118 H -0.41 0.56 0.04 -0.55 8.46 8.11 1xs9A1 SER 118 HA 0.01 0.12 0.96 -0.75 4.49 4.83 1xs9A1 SER 118 HB2 0.17 0.08 0.05 -0.04 3.95 4.20 1xs9A1 SER 118 HB3 0.06 0.00 0.02 -0.04 3.93 3.98 1xs9A1 ARG 119 H 0.10 0.16 0.10 -0.55 8.46 8.27 1xs9A1 ARG 119 HA 0.05 0.01 0.26 -0.75 4.34 3.91 1xs9A1 ARG 119 HB2 0.19 0.26 0.18 -0.04 1.90 2.50 1xs9A1 ARG 119 HB3 -0.29 -0.02 0.19 -0.04 1.80 1.64 1xs9A1 ARG 119 HG2 -0.09 -0.03 0.00 -0.04 1.67 1.50 1xs9A1 ARG 119 HG3 0.06 -0.14 -0.32 -0.04 1.67 1.23 1xs9A1 ARG 119 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1xs9A1 ARG 119 HD3 -0.30 0.11 0.05 -0.04 3.22 3.04 1xs9A1 PHE 120 H 0.31 0.03 -0.38 -0.55 8.34 7.75 1xs9A1 PHE 120 HA 0.13 0.16 0.62 -0.75 4.62 4.78 1xs9A1 PHE 120 HB2 0.04 -0.06 -0.06 -0.04 3.15 3.03 1xs9A1 PHE 120 HB3 -0.01 0.04 -0.08 -0.04 3.06 2.96 1xs9A1 PHE 120 HD2 0.25 0.02 -0.33 -0.04 7.28 7.18 1xs9A1 PHE 120 HE2 0.00 0.03 -0.03 -0.04 7.38 7.34 1xs9A1 PHE 120 HZ 0.08 0.04 -0.10 -0.04 7.32 7.30 1xs9A1 LEU 121 H 0.02 0.29 0.12 -0.55 8.37 8.25 1xs9A1 LEU 121 HA -0.07 0.02 0.59 -0.75 4.35 4.14 1xs9A1 LEU 121 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1xs9A1 LEU 121 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.47 1xs9A1 LEU 121 HG 0.12 0.13 0.01 -0.04 1.64 1.86 1xs9A1 LEU 121 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 1xs9A1 LEU 121 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1xs9A1 HIS 122 H 0.02 0.08 0.21 -0.55 8.41 8.19 1xs9A1 HIS 122 HA 0.11 0.24 0.68 -0.75 4.63 4.90 1xs9A1 HIS 122 HB2 0.14 -0.02 0.11 -0.04 3.26 3.45 1xs9A1 HIS 122 HB3 0.12 0.02 0.08 -0.04 3.20 3.38 1xs9A1 HIS 122 HD2 0.15 0.04 -0.13 -0.04 6.97 6.98 1xs9A1 HIS 122 HE1 0.11 -0.03 0.01 -0.04 7.75 7.79 1xs9A1 PRO 123 HA 0.31 0.10 0.33 -0.51 4.44 4.67 1xs9A1 PRO 123 HB2 0.14 0.00 0.12 -0.04 2.28 2.50 1xs9A1 PRO 123 HB3 0.15 0.03 0.10 -0.04 2.02 2.26 1xs9A1 PRO 123 HG2 0.11 0.04 0.04 -0.04 2.03 2.18 1xs9A1 PRO 123 HG3 0.12 0.09 0.04 -0.04 2.03 2.24 1xs9A1 PRO 123 HD2 0.17 0.09 0.08 -0.04 3.68 3.98 1xs9A1 PRO 123 HD3 0.23 0.17 0.20 -0.04 3.65 4.21 1xs9A1 LEU 124 H 0.26 0.45 -0.92 -0.55 8.37 7.62 1xs9A1 LEU 124 HA 0.18 0.22 0.85 -0.75 4.35 4.84 1xs9A1 LEU 124 HB2 0.19 0.05 -0.08 -0.04 1.64 1.76 1xs9A1 LEU 124 HB3 0.24 0.08 0.06 -0.04 1.64 1.98 1xs9A1 LEU 124 HG 0.31 -0.18 -0.28 -0.04 1.64 1.44 1xs9A1 LEU 124 HD13 0.21 0.03 -0.02 -0.04 0.93 1.11 1xs9A1 LEU 124 HD23 0.36 0.00 -0.01 -0.04 0.89 1.20 1xs9A1 ASN 125 H 0.21 0.52 0.08 -0.55 8.53 8.79 1xs9A1 ASN 125 HA 0.11 -0.08 0.25 -0.75 4.76 4.29 1xs9A1 ASN 125 HB2 -0.16 0.07 -0.09 -0.04 2.88 2.65 1xs9A1 ASN 125 HB3 -0.38 0.14 -0.03 -0.04 2.79 2.47 1xs9A1 ASN 125 HD21 -0.78 0.02 -0.04 -0.04 7.03 6.19 1xs9A1 ASN 125 HD22 -0.15 -0.04 -0.11 -0.04 7.74 7.40 1xs9A1 HIS 126 H 0.14 -0.39 -0.09 -0.55 8.41 7.52 1xs9A1 HIS 126 HA -0.19 0.46 0.78 -0.75 4.63 4.92 1xs9A1 HIS 126 HB2 -0.03 -0.10 -0.20 -0.04 3.26 2.89 1xs9A1 HIS 126 HB3 -0.55 -0.01 -0.04 -0.04 3.20 2.55 1xs9A1 HIS 126 HD2 -0.20 0.05 0.12 -0.04 6.97 6.90 1xs9A1 HIS 126 HE1 -0.15 -0.12 -0.01 -0.04 7.75 7.44 1xs9A1 TYR 127 H 0.23 -0.19 0.02 -0.55 8.29 7.79 1xs9A1 TYR 127 HA 0.07 0.33 0.96 -0.75 4.56 5.17 1xs9A1 TYR 127 HB2 0.09 -0.06 0.20 -0.04 3.06 3.26 1xs9A1 TYR 127 HB3 0.07 0.07 0.14 -0.04 2.98 3.21 1xs9A1 TYR 127 HD2 0.07 -0.04 -0.03 -0.04 7.15 7.12 1xs9A1 TYR 127 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1xs9A1 ASN 128 H 0.08 0.34 -0.16 -0.55 8.53 8.24 1xs9A1 ASN 128 HA 0.14 0.08 0.30 -0.75 4.76 4.52 1xs9A1 ASN 128 HB2 0.11 -0.01 -0.19 -0.04 2.88 2.75 1xs9A1 ASN 128 HB3 0.14 0.19 0.16 -0.04 2.79 3.23 1xs9A1 ASN 128 HD21 0.09 0.02 -0.03 -0.04 7.03 7.07 1xs9A1 ASN 128 HD22 0.07 -0.00 -0.01 -0.04 7.74 7.75 1xs9A1 SER 129 H 0.21 0.14 -1.39 -0.55 8.46 6.87 1xs9A1 SER 129 HA 0.14 0.21 0.39 -0.75 4.49 4.47 1xs9A1 SER 129 HB2 0.21 0.09 0.02 -0.04 3.95 4.23 1xs9A1 SER 129 HB3 0.08 -0.20 0.18 -0.04 3.93 3.96