============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 8 1.000 -11.893 17.788 72.441 -99.200 -91.000 PHE 21 1.000 -16.881 12.386 51.034 -99.200 -91.000 TYR 27 0.840 -17.531 28.234 53.487 -99.200 -91.000 PHE 36 1.000 -13.675 17.144 52.452 -99.200 -91.000 TRP 47 1.040 -12.211 16.844 64.724 -99.200 -91.000 TRP6 47 1.020 -14.261 17.312 63.639 -99.200 -91.000 TRP 65 1.040 4.830 11.163 62.115 -99.200 -91.000 TRP6 65 1.020 3.984 9.645 63.720 -99.200 -91.000 HIS 77 0.900 18.445 11.600 68.032 -99.200 -91.000 PHE 84 1.000 12.425 12.951 78.694 -99.200 -91.000 TYR 91 0.840 -1.270 16.590 70.638 -99.200 -91.000 TYR 92 0.840 5.473 9.383 70.883 -99.200 -91.000 HIS 102 0.900 -10.822 4.014 65.134 -99.200 -91.000 TRP 121 1.040 4.638 4.898 77.033 -99.200 -91.000 TRP6 121 1.020 3.377 6.885 77.274 -99.200 -91.000 PHE 135 1.000 12.924 18.438 89.961 -99.200 -91.000 HIS 142 0.900 13.362 25.569 85.945 -99.200 -91.000 PHE 159 1.000 4.737 9.054 92.166 -99.200 -91.000 HIS 166 0.900 2.542 14.889 99.320 -99.200 -91.000 TYR 168 0.840 7.966 25.176 98.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9qE1 MET 1 HA 0.00 -0.11 0.21 -0.75 4.52 3.87 2q9qE1 MET 1 HB2 0.02 0.02 0.03 -0.04 2.15 2.17 2q9qE1 MET 1 HB3 0.02 0.00 0.01 -0.04 2.03 2.02 2q9qE1 MET 1 HG2 0.04 0.01 -0.24 -0.04 2.63 2.40 2q9qE1 MET 1 HG3 0.03 -0.09 -0.03 -0.04 2.56 2.43 2q9qE1 MET 1 HE3 0.08 -0.01 -0.21 -0.04 2.10 1.92 2q9qE1 ASP 2 H 0.01 0.02 0.12 -0.55 8.40 8.00 2q9qE1 ASP 2 HA 0.02 0.39 1.01 -0.75 4.63 5.30 2q9qE1 ASP 2 HB2 0.01 -0.07 0.19 -0.04 2.71 2.79 2q9qE1 ASP 2 HB3 0.01 0.17 0.01 -0.04 2.70 2.84 2q9qE1 ALA 3 H 0.02 0.26 0.15 -0.55 8.40 8.29 2q9qE1 ALA 3 HA 0.04 0.07 0.36 -0.75 4.34 4.06 2q9qE1 ALA 3 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2q9qE1 ALA 4 H 0.02 0.13 -0.17 -0.55 8.40 7.83 2q9qE1 ALA 4 HA 0.04 0.09 0.37 -0.75 4.34 4.08 2q9qE1 ALA 4 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2q9qE1 GLU 5 H 0.02 0.14 -0.26 -0.55 8.60 7.96 2q9qE1 GLU 5 HA 0.05 0.09 0.47 -0.75 4.29 4.15 2q9qE1 GLU 5 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2q9qE1 GLU 5 HB3 0.02 0.06 0.03 -0.04 1.99 2.05 2q9qE1 GLU 5 HG2 -0.11 0.06 0.02 -0.04 2.34 2.27 2q9qE1 GLU 5 HG3 -0.04 -0.09 0.02 -0.04 2.34 2.20 2q9qE1 VAL 6 H 0.07 0.37 -0.21 -0.55 8.24 7.93 2q9qE1 VAL 6 HA 0.14 0.09 0.46 -0.75 4.13 4.06 2q9qE1 VAL 6 HB 0.09 0.10 0.10 -0.04 2.12 2.37 2q9qE1 VAL 6 HG13 0.18 -0.04 -0.11 -0.04 0.97 0.96 2q9qE1 VAL 6 HG23 0.08 0.07 -0.13 -0.04 0.95 0.93 2q9qE1 GLU 7 H 0.08 0.55 -0.12 -0.55 8.60 8.57 2q9qE1 GLU 7 HA 0.05 -0.05 0.43 -0.75 4.29 3.97 2q9qE1 GLU 7 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 2q9qE1 GLU 7 HB3 0.07 0.20 0.13 -0.04 1.99 2.36 2q9qE1 GLU 7 HG2 0.05 0.00 -0.16 -0.04 2.34 2.19 2q9qE1 GLU 7 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 2q9qE1 PHE 8 H 0.19 0.42 -0.20 -0.55 8.34 8.20 2q9qE1 PHE 8 HA -0.02 0.02 0.35 -0.75 4.62 4.21 2q9qE1 PHE 8 HB2 -0.03 0.02 0.12 -0.04 3.15 3.22 2q9qE1 PHE 8 HB3 -0.02 0.22 0.15 -0.04 3.06 3.38 2q9qE1 PHE 8 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.12 2q9qE1 PHE 8 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.18 2q9qE1 PHE 8 HZ -0.14 0.01 -0.04 -0.04 7.32 7.11 2q9qE1 LEU 9 H 0.12 0.34 -0.38 -0.55 8.37 7.90 2q9qE1 LEU 9 HA -0.15 0.08 0.49 -0.75 4.35 4.02 2q9qE1 LEU 9 HB2 0.10 0.12 0.17 -0.04 1.64 1.99 2q9qE1 LEU 9 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2q9qE1 LEU 9 HG 0.21 0.06 0.04 -0.04 1.64 1.91 2q9qE1 LEU 9 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 2q9qE1 LEU 9 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 2q9qE1 ALA 10 H -0.21 0.38 -0.15 -0.55 8.40 7.87 2q9qE1 ALA 10 HA -1.27 -0.01 0.43 -0.75 4.34 2.73 2q9qE1 ALA 10 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 2q9qE1 GLU 11 H -0.15 0.51 -0.41 -0.55 8.60 8.00 2q9qE1 GLU 11 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 2q9qE1 GLU 11 HB2 -0.15 0.31 0.10 -0.04 2.09 2.31 2q9qE1 GLU 11 HB3 0.21 -0.17 0.08 -0.04 1.99 2.06 2q9qE1 GLU 11 HG2 0.07 -0.06 -0.09 -0.04 2.34 2.22 2q9qE1 GLU 11 HG3 0.00 0.24 -0.07 -0.04 2.34 2.48 2q9qE1 LYS 12 H -0.15 0.47 -0.60 -0.55 8.42 7.58 2q9qE1 LYS 12 HA 0.15 0.04 0.62 -0.75 4.32 4.37 2q9qE1 LYS 12 HB2 -0.07 0.11 0.06 -0.04 1.87 1.93 2q9qE1 LYS 12 HB3 0.02 -0.04 0.12 -0.04 1.79 1.86 2q9qE1 LYS 12 HG2 -0.13 -0.05 -0.04 -0.04 1.46 1.20 2q9qE1 LYS 12 HG3 -0.21 0.10 0.12 -0.04 1.46 1.43 2q9qE1 LYS 12 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2q9qE1 LYS 12 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.51 2q9qE1 LYS 12 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2q9qE1 LYS 12 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2q9qE1 GLU 13 H -0.08 0.47 -0.19 -0.55 8.60 8.26 2q9qE1 GLU 13 HA 0.03 0.00 0.50 -0.75 4.29 4.07 2q9qE1 GLU 13 HB2 -0.05 0.24 0.26 -0.04 2.09 2.50 2q9qE1 GLU 13 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 2q9qE1 GLU 13 HG2 0.19 -0.13 0.05 -0.04 2.34 2.41 2q9qE1 GLU 13 HG3 0.13 0.08 0.08 -0.04 2.34 2.58 2q9qE1 LEU 14 H 0.03 0.07 0.20 -0.55 8.37 8.13 2q9qE1 LEU 14 HA -0.04 0.18 0.52 -0.75 4.35 4.25 2q9qE1 LEU 14 HB2 0.01 -0.06 0.08 -0.04 1.64 1.64 2q9qE1 LEU 14 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.51 2q9qE1 LEU 14 HG 0.01 0.02 0.05 -0.04 1.64 1.67 2q9qE1 LEU 14 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2q9qE1 LEU 14 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 2q9qE1 VAL 15 H -0.05 0.77 0.37 -0.55 8.24 8.78 2q9qE1 VAL 15 HA -0.01 0.10 0.79 -0.75 4.13 4.26 2q9qE1 VAL 15 HB -0.03 0.08 0.03 -0.04 2.12 2.16 2q9qE1 VAL 15 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2q9qE1 VAL 15 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2q9qE1 THR 16 H -0.04 0.17 0.15 -0.55 8.28 8.02 2q9qE1 THR 16 HA -0.06 0.26 0.82 -0.75 4.39 4.65 2q9qE1 THR 16 HB -0.04 -0.00 0.12 -0.04 4.32 4.35 2q9qE1 THR 16 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.96 2q9qE1 ILE 17 H -0.06 0.70 0.45 -0.55 8.25 8.79 2q9qE1 ILE 17 HA -0.03 0.20 1.09 -0.75 4.18 4.68 2q9qE1 ILE 17 HB 0.00 0.01 -0.01 -0.04 1.89 1.84 2q9qE1 ILE 17 HG12 -0.00 0.11 0.03 -0.04 1.49 1.58 2q9qE1 ILE 17 HG13 -0.01 0.01 -0.24 -0.04 1.21 0.93 2q9qE1 ILE 17 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2q9qE1 ILE 17 HD13 0.14 -0.03 -0.18 -0.04 0.88 0.77 2q9qE1 ILE 18 H -0.02 0.58 0.21 -0.55 8.25 8.47 2q9qE1 ILE 18 HA -0.06 0.36 0.78 -0.75 4.18 4.50 2q9qE1 ILE 18 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 2q9qE1 ILE 18 HG12 -0.05 0.08 -0.31 -0.04 1.49 1.17 2q9qE1 ILE 18 HG13 -0.04 -0.09 -0.52 -0.04 1.21 0.51 2q9qE1 ILE 18 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2q9qE1 ILE 18 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.68 2q9qE1 PRO 19 HA -0.11 0.22 0.63 -0.51 4.44 4.67 2q9qE1 PRO 19 HB2 -0.44 0.06 -0.17 -0.04 2.28 1.68 2q9qE1 PRO 19 HB3 -0.95 0.04 0.04 -0.04 2.02 1.11 2q9qE1 PRO 19 HG2 -0.04 -0.01 0.02 -0.04 2.03 1.95 2q9qE1 PRO 19 HG3 0.04 -0.02 -0.07 -0.04 2.03 1.95 2q9qE1 PRO 19 HD2 -0.12 0.27 0.25 -0.04 3.68 4.04 2q9qE1 PRO 19 HD3 -0.08 0.27 0.02 -0.04 3.65 3.82 2q9qE1 ASN 20 H -0.03 0.40 0.10 -0.55 8.53 8.45 2q9qE1 ASN 20 HA -0.04 0.09 0.83 -0.75 4.76 4.90 2q9qE1 ASN 20 HB2 0.03 -0.02 0.15 -0.04 2.88 3.01 2q9qE1 ASN 20 HB3 0.02 0.01 -0.09 -0.04 2.79 2.69 2q9qE1 ASN 20 HD21 0.17 0.04 -0.06 -0.04 7.03 7.14 2q9qE1 ASN 20 HD22 0.17 -0.02 -0.49 -0.04 7.74 7.35 2q9qE1 PHE 21 H -0.48 0.13 -0.08 -0.55 8.34 7.36 2q9qE1 PHE 21 HA 0.00 0.17 0.76 -0.75 4.62 4.80 2q9qE1 PHE 21 HB2 -0.02 0.00 0.12 -0.04 3.15 3.21 2q9qE1 PHE 21 HB3 -0.02 0.06 -0.10 -0.04 3.06 2.96 2q9qE1 PHE 21 HD2 -0.04 0.08 -0.26 -0.04 7.28 7.03 2q9qE1 PHE 21 HE2 -0.23 0.04 -0.11 -0.04 7.38 7.04 2q9qE1 PHE 21 HZ -0.40 -0.03 -0.11 -0.04 7.32 6.74 2q9qE1 SER 22 H 0.23 0.17 0.18 -0.55 8.46 8.49 2q9qE1 SER 22 HA 0.05 0.48 1.02 -0.75 4.49 5.28 2q9qE1 SER 22 HB2 0.08 -0.05 0.12 -0.04 3.95 4.06 2q9qE1 SER 22 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2q9qE1 LEU 23 H 0.15 0.52 0.30 -0.55 8.37 8.79 2q9qE1 LEU 23 HA 0.11 0.04 0.61 -0.75 4.35 4.35 2q9qE1 LEU 23 HB2 0.33 0.05 -0.43 -0.04 1.64 1.55 2q9qE1 LEU 23 HB3 0.15 -0.06 -0.04 -0.04 1.64 1.65 2q9qE1 LEU 23 HG 0.01 -0.00 0.11 -0.04 1.64 1.71 2q9qE1 LEU 23 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2q9qE1 LEU 23 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.78 2q9qE1 ASP 24 H 0.07 0.13 0.13 -0.55 8.40 8.18 2q9qE1 ASP 24 HA 0.07 0.04 0.53 -0.75 4.63 4.51 2q9qE1 ASP 24 HB2 0.06 0.06 0.02 -0.04 2.71 2.81 2q9qE1 ASP 24 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 2q9qE1 LYS 25 H 0.01 0.07 0.16 -0.55 8.42 8.11 2q9qE1 LYS 25 HA -0.01 0.13 0.43 -0.75 4.32 4.12 2q9qE1 LYS 25 HB2 -0.10 0.04 -0.07 -0.04 1.87 1.70 2q9qE1 LYS 25 HB3 -0.15 -0.07 0.07 -0.04 1.79 1.61 2q9qE1 LYS 25 HG2 -0.96 -0.07 -0.47 -0.04 1.46 -0.08 2q9qE1 LYS 25 HG3 -0.28 0.10 -0.19 -0.04 1.46 1.04 2q9qE1 LYS 25 HD2 -0.13 -0.05 -0.09 -0.04 1.69 1.39 2q9qE1 LYS 25 HD3 -0.23 -0.05 -0.13 -0.04 1.68 1.23 2q9qE1 LYS 25 HE2 -0.11 0.11 -0.23 -0.04 2.99 2.72 2q9qE1 LYS 25 HE3 -0.08 -0.01 -0.12 -0.04 2.99 2.74 2q9qE1 ILE 26 H -0.02 0.54 0.38 -0.55 8.25 8.60 2q9qE1 ILE 26 HA -0.03 0.12 0.80 -0.75 4.18 4.32 2q9qE1 ILE 26 HB 0.05 -0.03 0.15 -0.04 1.89 2.01 2q9qE1 ILE 26 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 2q9qE1 ILE 26 HG13 0.06 0.13 0.02 -0.04 1.21 1.38 2q9qE1 ILE 26 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 2q9qE1 ILE 26 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 2q9qE1 TYR 27 H 0.19 0.19 0.08 -0.55 8.29 8.20 2q9qE1 TYR 27 HA 0.05 0.14 0.85 -0.75 4.56 4.85 2q9qE1 TYR 27 HB2 0.04 -0.02 0.17 -0.04 3.06 3.21 2q9qE1 TYR 27 HB3 0.03 0.03 -0.02 -0.04 2.98 2.98 2q9qE1 TYR 27 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 2q9qE1 TYR 27 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79 2q9qE1 LEU 28 H 0.09 0.45 0.09 -0.55 8.37 8.46 2q9qE1 LEU 28 HA 0.12 0.07 0.68 -0.75 4.35 4.46 2q9qE1 LEU 28 HB2 0.12 0.43 0.12 -0.04 1.64 2.26 2q9qE1 LEU 28 HB3 0.16 -0.15 0.01 -0.04 1.64 1.62 2q9qE1 LEU 28 HG 0.10 -0.02 -0.13 -0.04 1.64 1.55 2q9qE1 LEU 28 HD13 0.21 0.01 -0.05 -0.04 0.93 1.06 2q9qE1 LEU 28 HD23 0.15 0.00 -0.06 -0.04 0.89 0.95 2q9qE1 ILE 29 H 0.09 0.15 0.15 -0.55 8.25 8.09 2q9qE1 ILE 29 HA 0.07 0.07 0.32 -0.75 4.18 3.89 2q9qE1 ILE 29 HB 0.05 -0.03 0.07 -0.04 1.89 1.95 2q9qE1 ILE 29 HG12 0.04 0.04 0.08 -0.04 1.49 1.61 2q9qE1 ILE 29 HG13 0.06 -0.03 0.15 -0.04 1.21 1.35 2q9qE1 ILE 29 HG23 0.04 0.01 -0.03 -0.04 0.93 0.91 2q9qE1 ILE 29 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 2q9qE1 GLY 30 H 0.10 0.01 -0.50 -0.55 8.43 7.49 2q9qE1 GLY 30 HA2 0.06 0.19 0.83 -0.51 4.01 4.58 2q9qE1 GLY 30 HA3 0.08 -0.04 0.31 -0.51 4.01 3.84 2q9qE1 GLY 31 H 0.08 0.64 -0.21 -0.55 8.43 8.40 2q9qE1 GLY 31 HA2 0.06 -0.05 0.34 -0.51 4.01 3.85 2q9qE1 GLY 31 HA3 0.05 0.22 0.92 -0.51 4.01 4.70 2q9qE1 ASP 32 H 0.03 0.10 0.18 -0.55 8.40 8.17 2q9qE1 ASP 32 HA -0.02 0.16 0.95 -0.75 4.63 4.96 2q9qE1 ASP 32 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 2q9qE1 ASP 32 HB3 -0.18 0.06 0.02 -0.04 2.70 2.55 2q9qE1 LEU 33 H -0.07 0.53 0.36 -0.55 8.37 8.65 2q9qE1 LEU 33 HA -0.07 0.18 0.86 -0.75 4.35 4.57 2q9qE1 LEU 33 HB2 0.11 -0.07 0.07 -0.04 1.64 1.71 2q9qE1 LEU 33 HB3 0.08 0.03 0.05 -0.04 1.64 1.75 2q9qE1 LEU 33 HG 0.01 -0.00 -0.54 -0.04 1.64 1.07 2q9qE1 LEU 33 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.80 2q9qE1 LEU 33 HD23 -0.04 0.08 0.11 -0.04 0.89 0.99 2q9qE1 GLY 34 H -0.27 0.19 0.16 -0.55 8.43 7.96 2q9qE1 GLY 34 HA2 -0.75 0.21 0.16 -0.51 4.01 3.13 2q9qE1 GLY 34 HA3 -0.12 0.06 0.67 -0.51 4.01 4.11 2q9qE1 PRO 35 HA 0.09 0.12 0.29 -0.51 4.44 4.44 2q9qE1 PRO 35 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 2q9qE1 PRO 35 HB3 0.04 0.09 0.18 -0.04 2.02 2.28 2q9qE1 PRO 35 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 2q9qE1 PRO 35 HG3 -0.01 -0.17 0.15 -0.04 2.03 1.96 2q9qE1 PRO 35 HD2 -0.08 0.08 0.25 -0.04 3.68 3.90 2q9qE1 PRO 35 HD3 -0.07 0.15 0.37 -0.04 3.65 4.06 2q9qE1 PHE 36 H 0.31 0.63 0.26 -0.55 8.34 8.99 2q9qE1 PHE 36 HA -0.14 0.20 0.94 -0.75 4.62 4.86 2q9qE1 PHE 36 HB2 -0.07 -0.07 0.06 -0.04 3.15 3.03 2q9qE1 PHE 36 HB3 -0.45 0.06 -0.06 -0.04 3.06 2.57 2q9qE1 PHE 36 HD2 -0.10 0.03 -0.12 -0.04 7.28 7.05 2q9qE1 PHE 36 HE2 -0.04 0.04 -0.25 -0.04 7.38 7.08 2q9qE1 PHE 36 HZ -0.07 -0.02 -0.17 -0.04 7.32 7.02 2q9qE1 ASN 37 H -0.11 0.28 0.13 -0.55 8.53 8.29 2q9qE1 ASN 37 HA -0.05 0.17 0.94 -0.75 4.76 5.08 2q9qE1 ASN 37 HB2 -0.07 -0.01 0.02 -0.04 2.88 2.79 2q9qE1 ASN 37 HB3 -0.04 0.07 -0.05 -0.04 2.79 2.72 2q9qE1 ASN 37 HD21 -0.02 -0.04 -0.12 -0.04 7.03 6.80 2q9qE1 ASN 37 HD22 -0.05 0.03 -0.11 -0.04 7.74 7.57 2q9qE1 PRO 38 HA -0.11 0.25 0.23 -0.51 4.44 4.30 2q9qE1 PRO 38 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 2q9qE1 PRO 38 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.95 2q9qE1 PRO 38 HG2 -0.00 -0.00 -0.16 -0.04 2.03 1.83 2q9qE1 PRO 38 HG3 -0.04 -0.04 -0.53 -0.04 2.03 1.38 2q9qE1 PRO 38 HD2 -0.03 0.04 0.06 -0.04 3.68 3.72 2q9qE1 PRO 38 HD3 -0.05 0.23 -0.11 -0.04 3.65 3.68 2q9qE1 GLY 39 H -0.07 0.68 0.29 -0.55 8.43 8.78 2q9qE1 GLY 39 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.76 2q9qE1 GLY 39 HA3 -0.04 0.04 0.49 -0.51 4.01 3.99 2q9qE1 LEU 40 H -0.08 0.56 -0.11 -0.55 8.37 8.20 2q9qE1 LEU 40 HA -0.06 0.19 1.05 -0.75 4.35 4.77 2q9qE1 LEU 40 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 2q9qE1 LEU 40 HB3 -0.08 0.03 0.03 -0.04 1.64 1.57 2q9qE1 LEU 40 HG -0.05 0.01 -0.12 -0.04 1.64 1.45 2q9qE1 LEU 40 HD13 -0.05 -0.04 -0.28 -0.04 0.93 0.52 2q9qE1 LEU 40 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.73 2q9qE1 PRO 41 HA -0.08 0.29 0.57 -0.51 4.44 4.72 2q9qE1 PRO 41 HB2 -0.07 -0.04 0.09 -0.04 2.28 2.22 2q9qE1 PRO 41 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 2q9qE1 PRO 41 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 2q9qE1 PRO 41 HG3 -0.05 0.05 0.04 -0.04 2.03 2.03 2q9qE1 PRO 41 HD2 -0.06 0.05 0.24 -0.04 3.68 3.87 2q9qE1 PRO 41 HD3 -0.05 0.25 0.32 -0.04 3.65 4.12 2q9qE1 VAL 42 H -0.10 0.53 0.45 -0.55 8.24 8.57 2q9qE1 VAL 42 HA -0.19 0.14 0.90 -0.75 4.13 4.23 2q9qE1 VAL 42 HB -0.24 -0.08 0.04 -0.04 2.12 1.80 2q9qE1 VAL 42 HG13 -0.71 0.01 -0.06 -0.04 0.97 0.17 2q9qE1 VAL 42 HG23 -0.30 0.09 -0.14 -0.04 0.95 0.56 2q9qE1 GLU 43 H -0.15 0.18 0.16 -0.55 8.60 8.25 2q9qE1 GLU 43 HA -0.08 0.23 0.81 -0.75 4.29 4.50 2q9qE1 GLU 43 HB2 -0.08 0.00 0.16 -0.04 2.09 2.14 2q9qE1 GLU 43 HB3 -0.06 -0.00 -0.05 -0.04 1.99 1.85 2q9qE1 GLU 43 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.07 2q9qE1 GLU 43 HG3 -0.06 -0.01 -0.08 -0.04 2.34 2.15 2q9qE1 VAL 44 H -0.08 0.68 0.40 -0.55 8.24 8.70 2q9qE1 VAL 44 HA -0.10 0.19 0.80 -0.75 4.13 4.26 2q9qE1 VAL 44 HB -0.15 -0.02 0.07 -0.04 2.12 1.98 2q9qE1 VAL 44 HG13 0.11 -0.00 -0.33 -0.04 0.97 0.70 2q9qE1 VAL 44 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 2q9qE1 PRO 45 HA -0.14 0.22 0.32 -0.51 4.44 4.33 2q9qE1 PRO 45 HB2 -1.27 -0.18 0.07 -0.04 2.28 0.85 2q9qE1 PRO 45 HB3 -0.12 0.15 0.12 -0.04 2.02 2.13 2q9qE1 PRO 45 HG2 -0.16 0.03 0.04 -0.04 2.03 1.91 2q9qE1 PRO 45 HG3 -0.08 0.13 0.02 -0.04 2.03 2.06 2q9qE1 PRO 45 HD2 -0.48 0.03 0.18 -0.04 3.68 3.38 2q9qE1 PRO 45 HD3 -0.17 0.20 0.18 -0.04 3.65 3.82 2q9qE1 LEU 46 H -0.08 0.69 0.16 -0.55 8.37 8.60 2q9qE1 LEU 46 HA -0.08 -0.01 0.32 -0.75 4.35 3.82 2q9qE1 LEU 46 HB2 -0.00 0.18 0.10 -0.04 1.64 1.88 2q9qE1 LEU 46 HB3 0.02 -0.02 0.13 -0.04 1.64 1.72 2q9qE1 LEU 46 HG 0.04 -0.05 -0.16 -0.04 1.64 1.42 2q9qE1 LEU 46 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2q9qE1 LEU 46 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2q9qE1 TRP 47 H -0.01 0.45 -0.15 -0.55 7.97 7.71 2q9qE1 TRP 47 HA -0.05 0.04 0.37 -0.75 4.62 4.22 2q9qE1 TRP 47 HB2 -0.05 -0.01 0.02 -0.04 3.23 3.15 2q9qE1 TRP 47 HB3 -0.10 -0.00 0.06 -0.04 3.23 3.15 2q9qE1 TRP 47 HD1 -0.15 0.24 -0.17 -0.04 7.22 7.10 2q9qE1 TRP 47 HE1 -0.08 0.02 -0.02 -0.04 10.20 10.08 2q9qE1 TRP 47 HE3 -0.03 -0.01 -0.35 -0.04 7.59 7.16 2q9qE1 TRP 47 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 2q9qE1 TRP 47 HZ3 -0.02 0.00 -0.08 -0.04 7.13 6.99 2q9qE1 TRP 47 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.09 2q9qE1 LEU 48 H -0.93 0.35 -0.30 -0.55 8.37 6.95 2q9qE1 LEU 48 HA -0.23 0.07 0.49 -0.75 4.35 3.92 2q9qE1 LEU 48 HB2 -1.36 -0.02 0.05 -0.04 1.64 0.27 2q9qE1 LEU 48 HB3 -0.55 0.12 0.07 -0.04 1.64 1.24 2q9qE1 LEU 48 HG -0.18 -0.01 -0.23 -0.04 1.64 1.18 2q9qE1 LEU 48 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2q9qE1 LEU 48 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 2q9qE1 ALA 49 H -0.23 0.47 -0.13 -0.55 8.40 7.97 2q9qE1 ALA 49 HA -0.05 0.01 0.22 -0.75 4.34 3.77 2q9qE1 ALA 49 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 2q9qE1 ILE 50 H -0.05 0.55 -0.26 -0.55 8.25 7.94 2q9qE1 ILE 50 HA -0.06 0.05 0.33 -0.75 4.18 3.75 2q9qE1 ILE 50 HB -0.04 0.07 0.01 -0.04 1.89 1.89 2q9qE1 ILE 50 HG12 -0.00 0.30 0.02 -0.04 1.49 1.77 2q9qE1 ILE 50 HG13 0.02 -0.07 -0.08 -0.04 1.21 1.04 2q9qE1 ILE 50 HG23 -0.43 -0.01 -0.13 -0.04 0.93 0.32 2q9qE1 ILE 50 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.74 2q9qE1 ASN 51 H -0.02 0.34 -0.34 -0.55 8.53 7.96 2q9qE1 ASN 51 HA -0.04 0.03 0.42 -0.75 4.76 4.42 2q9qE1 ASN 51 HB2 0.07 0.03 0.12 -0.04 2.88 3.06 2q9qE1 ASN 51 HB3 0.02 0.12 0.17 -0.04 2.79 3.05 2q9qE1 ASN 51 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2q9qE1 ASN 51 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2q9qE1 LEU 52 H -0.04 0.70 -0.09 -0.55 8.37 8.40 2q9qE1 LEU 52 HA -0.03 0.02 0.32 -0.75 4.35 3.91 2q9qE1 LEU 52 HB2 0.00 0.09 -0.01 -0.04 1.64 1.68 2q9qE1 LEU 52 HB3 0.07 -0.02 -0.30 -0.04 1.64 1.36 2q9qE1 LEU 52 HG 0.14 0.01 -0.13 -0.04 1.64 1.62 2q9qE1 LEU 52 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 2q9qE1 LEU 52 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 2q9qE1 LYS 53 H -0.01 0.66 -0.27 -0.55 8.42 8.24 2q9qE1 LYS 53 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2q9qE1 LYS 53 HB2 -0.01 0.19 0.08 -0.04 1.87 2.09 2q9qE1 LYS 53 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 2q9qE1 LYS 53 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.37 2q9qE1 LYS 53 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.33 2q9qE1 LYS 53 HD2 0.03 0.16 0.01 -0.04 1.69 1.85 2q9qE1 LYS 53 HD3 0.02 -0.04 0.06 -0.04 1.68 1.67 2q9qE1 LYS 53 HE2 0.02 -0.04 0.07 -0.04 2.99 2.99 2q9qE1 LYS 53 HE3 0.01 0.13 0.15 -0.04 2.99 3.25 2q9qE1 GLN 54 H -0.04 0.60 -0.16 -0.55 8.47 8.32 2q9qE1 GLN 54 HA -0.00 0.01 0.44 -0.75 4.36 4.06 2q9qE1 GLN 54 HB2 -0.04 0.12 0.18 -0.04 2.15 2.37 2q9qE1 GLN 54 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 2q9qE1 GLN 54 HG2 -0.05 -0.05 0.07 -0.04 2.40 2.33 2q9qE1 GLN 54 HG3 -0.13 0.33 0.14 -0.04 2.39 2.68 2q9qE1 GLN 54 HE21 -0.15 -0.07 -0.05 -0.04 6.97 6.66 2q9qE1 GLN 54 HE22 -0.49 0.00 -0.04 -0.04 7.69 7.13 2q9qE1 ARG 55 H -0.02 0.50 -0.30 -0.55 8.46 8.09 2q9qE1 ARG 55 HA -0.02 0.01 0.48 -0.75 4.34 4.06 2q9qE1 ARG 55 HB2 -0.05 0.04 0.14 -0.04 1.90 1.99 2q9qE1 ARG 55 HB3 -0.07 -0.07 0.12 -0.04 1.80 1.74 2q9qE1 ARG 55 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.54 2q9qE1 ARG 55 HG3 -0.04 0.11 0.02 -0.04 1.67 1.72 2q9qE1 ARG 55 HD2 -0.08 -0.03 -0.17 -0.04 3.22 2.91 2q9qE1 ARG 55 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.01 2q9qE1 GLN 56 H 0.00 0.47 -0.87 -0.55 8.47 7.53 2q9qE1 GLN 56 HA 0.02 0.10 0.38 -0.75 4.36 4.11 2q9qE1 GLN 56 HB2 0.01 0.12 -0.04 -0.04 2.15 2.20 2q9qE1 GLN 56 HB3 0.01 -0.10 0.22 -0.04 2.02 2.11 2q9qE1 GLN 56 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 2q9qE1 GLN 56 HG3 0.00 0.19 -0.15 -0.04 2.39 2.40 2q9qE1 GLN 56 HE21 0.00 -0.08 0.01 -0.04 6.97 6.87 2q9qE1 GLN 56 HE22 0.01 0.04 0.03 -0.04 7.69 7.72 2q9qE1 LYS 57 H 0.03 0.63 -0.29 -0.55 8.42 8.24 2q9qE1 LYS 57 HA 0.13 0.19 0.81 -0.75 4.32 4.70 2q9qE1 LYS 57 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.82 2q9qE1 LYS 57 HB3 0.19 -0.13 0.11 -0.04 1.79 1.91 2q9qE1 LYS 57 HG2 -0.03 0.11 -0.18 -0.04 1.46 1.33 2q9qE1 LYS 57 HG3 -0.07 0.07 -0.15 -0.04 1.46 1.27 2q9qE1 LYS 57 HD2 -0.21 0.00 -0.02 -0.04 1.69 1.42 2q9qE1 LYS 57 HD3 -0.46 -0.07 -0.03 -0.04 1.68 1.08 2q9qE1 LYS 57 HE2 -0.57 -0.04 -0.02 -0.04 2.99 2.32 2q9qE1 LYS 57 HE3 -0.51 -0.08 -0.02 -0.04 2.99 2.34 2q9qE1 CYS 58 H 0.06 0.31 -0.29 -0.55 8.50 8.03 2q9qE1 CYS 58 HA 0.04 0.15 0.32 -0.75 4.58 4.32 2q9qE1 CYS 58 HB2 0.03 -0.04 -0.28 -0.04 2.97 2.64 2q9qE1 CYS 58 HB3 0.14 0.17 -0.30 -0.04 2.97 2.93 2q9qE1 ARG 59 H -0.00 0.48 0.23 -0.55 8.46 8.61 2q9qE1 ARG 59 HA 0.00 0.16 0.85 -0.75 4.34 4.60 2q9qE1 ARG 59 HB2 -0.00 0.01 0.00 -0.04 1.90 1.87 2q9qE1 ARG 59 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 2q9qE1 ARG 59 HG2 -0.02 0.18 -0.10 -0.04 1.67 1.69 2q9qE1 ARG 59 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2q9qE1 ARG 59 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 2q9qE1 ARG 59 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2q9qE1 LEU 60 H -0.01 0.16 0.14 -0.55 8.37 8.12 2q9qE1 LEU 60 HA -0.02 0.16 0.93 -0.75 4.35 4.66 2q9qE1 LEU 60 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 2q9qE1 LEU 60 HB3 -0.03 0.05 -0.13 -0.04 1.64 1.50 2q9qE1 LEU 60 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 2q9qE1 LEU 60 HD13 -0.00 0.03 -0.40 -0.04 0.93 0.52 2q9qE1 LEU 60 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 2q9qE1 LEU 61 H -0.04 0.50 0.27 -0.55 8.37 8.55 2q9qE1 LEU 61 HA -0.05 0.21 0.85 -0.75 4.35 4.61 2q9qE1 LEU 61 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 2q9qE1 LEU 61 HB3 -0.06 0.03 -0.02 -0.04 1.64 1.55 2q9qE1 LEU 61 HG -0.04 0.03 -0.06 -0.04 1.64 1.53 2q9qE1 LEU 61 HD13 -0.04 -0.00 -0.42 -0.04 0.93 0.43 2q9qE1 LEU 61 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 2q9qE1 PRO 62 HA -0.16 0.03 0.46 -0.51 4.44 4.26 2q9qE1 PRO 62 HB2 -0.18 0.10 0.04 -0.04 2.28 2.19 2q9qE1 PRO 62 HB3 -0.12 -0.01 0.11 -0.04 2.02 1.95 2q9qE1 PRO 62 HG2 -0.09 -0.03 0.09 -0.04 2.03 1.95 2q9qE1 PRO 62 HG3 -0.08 0.05 0.16 -0.04 2.03 2.12 2q9qE1 PRO 62 HD2 -0.06 0.04 0.28 -0.04 3.68 3.89 2q9qE1 PRO 62 HD3 -0.06 0.37 0.21 -0.04 3.65 4.13 2q9qE1 PRO 63 HA -0.19 0.09 0.46 -0.51 4.44 4.29 2q9qE1 PRO 63 HB2 -1.82 -0.15 0.02 -0.04 2.28 0.28 2q9qE1 PRO 63 HB3 -0.38 0.05 0.12 -0.04 2.02 1.78 2q9qE1 PRO 63 HG2 -0.49 -0.03 0.04 -0.04 2.03 1.51 2q9qE1 PRO 63 HG3 -0.17 0.13 0.10 -0.04 2.03 2.05 2q9qE1 PRO 63 HD2 -0.55 0.04 0.17 -0.04 3.68 3.29 2q9qE1 PRO 63 HD3 -0.24 0.19 0.20 -0.04 3.65 3.76 2q9qE1 GLU 64 H -0.07 0.15 0.17 -0.55 8.60 8.31 2q9qE1 GLU 64 HA -0.07 0.18 0.33 -0.75 4.29 3.97 2q9qE1 GLU 64 HB2 0.01 0.04 0.14 -0.04 2.09 2.25 2q9qE1 GLU 64 HB3 0.09 -0.03 0.06 -0.04 1.99 2.07 2q9qE1 GLU 64 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 2q9qE1 GLU 64 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2q9qE1 TRP 65 H -0.10 0.03 -0.30 -0.55 7.97 7.06 2q9qE1 TRP 65 HA 0.01 0.13 0.49 -0.75 4.62 4.50 2q9qE1 TRP 65 HB2 0.02 -0.01 0.06 -0.04 3.23 3.26 2q9qE1 TRP 65 HB3 0.02 0.06 0.05 -0.04 3.23 3.32 2q9qE1 TRP 65 HD1 0.03 0.04 0.01 -0.04 7.22 7.26 2q9qE1 TRP 65 HE1 0.06 0.05 -0.05 -0.04 10.20 10.22 2q9qE1 TRP 65 HE3 0.06 0.00 -0.34 -0.04 7.59 7.27 2q9qE1 TRP 65 HZ2 0.10 0.00 -0.07 -0.04 7.44 7.43 2q9qE1 TRP 65 HZ3 0.13 0.01 -0.06 -0.04 7.13 7.17 2q9qE1 TRP 65 HH2 0.13 0.00 0.04 -0.04 7.19 7.32 2q9qE1 MET 66 H -0.57 0.42 -0.53 -0.55 8.47 7.24 2q9qE1 MET 66 HA -0.07 0.04 0.47 -0.75 4.52 4.21 2q9qE1 MET 66 HB2 -1.09 -0.10 0.05 -0.04 2.15 0.96 2q9qE1 MET 66 HB3 -0.39 0.14 0.14 -0.04 2.03 1.88 2q9qE1 MET 66 HG2 -0.16 0.01 -0.00 -0.04 2.63 2.44 2q9qE1 MET 66 HG3 -0.21 -0.05 -0.03 -0.04 2.56 2.23 2q9qE1 MET 66 HE3 -0.39 -0.01 -0.13 -0.04 2.10 1.53 2q9qE1 ASP 67 H 0.07 0.54 -0.04 -0.55 8.40 8.43 2q9qE1 ASP 67 HA -0.01 0.18 0.66 -0.75 4.63 4.71 2q9qE1 ASP 67 HB2 0.00 -0.06 0.08 -0.04 2.71 2.70 2q9qE1 ASP 67 HB3 -0.02 0.20 -0.19 -0.04 2.70 2.66 2q9qE1 VAL 68 H 0.02 0.25 0.09 -0.55 8.24 8.05 2q9qE1 VAL 68 HA 0.05 0.05 0.33 -0.75 4.13 3.81 2q9qE1 VAL 68 HB 0.03 0.05 0.01 -0.04 2.12 2.17 2q9qE1 VAL 68 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 2q9qE1 VAL 68 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 2q9qE1 GLU 69 H 0.02 0.11 -0.15 -0.55 8.60 8.04 2q9qE1 GLU 69 HA 0.02 0.08 0.37 -0.75 4.29 4.00 2q9qE1 GLU 69 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2q9qE1 GLU 69 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 2q9qE1 GLU 69 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 2q9qE1 GLU 69 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 2q9qE1 LYS 70 H 0.05 0.14 -0.14 -0.55 8.42 7.91 2q9qE1 LYS 70 HA 0.04 0.07 0.47 -0.75 4.32 4.15 2q9qE1 LYS 70 HB2 0.11 0.14 0.16 -0.04 1.87 2.23 2q9qE1 LYS 70 HB3 0.09 -0.00 0.07 -0.04 1.79 1.90 2q9qE1 LYS 70 HG2 0.04 -0.01 0.01 -0.04 1.46 1.47 2q9qE1 LYS 70 HG3 0.05 -0.08 0.05 -0.04 1.46 1.44 2q9qE1 LYS 70 HD2 0.10 0.12 0.07 -0.04 1.69 1.94 2q9qE1 LYS 70 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.68 2q9qE1 LYS 70 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 2q9qE1 LYS 70 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 2q9qE1 LEU 71 H 0.09 0.56 -0.01 -0.55 8.37 8.45 2q9qE1 LEU 71 HA 0.09 0.03 0.45 -0.75 4.35 4.17 2q9qE1 LEU 71 HB2 0.09 0.01 0.10 -0.04 1.64 1.79 2q9qE1 LEU 71 HB3 0.11 -0.04 -0.04 -0.04 1.64 1.63 2q9qE1 LEU 71 HG 0.18 0.18 0.09 -0.04 1.64 2.04 2q9qE1 LEU 71 HD13 0.17 -0.03 -0.11 -0.04 0.93 0.91 2q9qE1 LEU 71 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.10 2q9qE1 GLU 72 H 0.05 0.77 -0.01 -0.55 8.60 8.87 2q9qE1 GLU 72 HA 0.04 -0.02 0.43 -0.75 4.29 3.99 2q9qE1 GLU 72 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 2q9qE1 GLU 72 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2q9qE1 GLU 72 HG2 0.04 -0.03 0.06 -0.04 2.34 2.36 2q9qE1 GLU 72 HG3 0.04 -0.00 0.09 -0.04 2.34 2.43 2q9qE1 LYS 73 H 0.03 0.34 -0.37 -0.55 8.42 7.87 2q9qE1 LYS 73 HA 0.03 0.02 0.49 -0.75 4.32 4.10 2q9qE1 LYS 73 HB2 0.02 0.15 0.19 -0.04 1.87 2.20 2q9qE1 LYS 73 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 2q9qE1 LYS 73 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2q9qE1 LYS 73 HG3 0.02 0.24 0.11 -0.04 1.46 1.79 2q9qE1 LYS 73 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2q9qE1 LYS 73 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2q9qE1 LYS 73 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2q9qE1 LYS 73 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2q9qE1 MET 74 H 0.04 0.47 -0.07 -0.55 8.47 8.36 2q9qE1 MET 74 HA 0.06 0.05 0.50 -0.75 4.52 4.38 2q9qE1 MET 74 HB2 0.03 0.08 0.25 -0.04 2.15 2.47 2q9qE1 MET 74 HB3 -0.02 -0.05 0.03 -0.04 2.03 1.96 2q9qE1 MET 74 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 2q9qE1 MET 74 HG3 0.03 0.19 0.06 -0.04 2.56 2.80 2q9qE1 MET 74 HE3 0.15 0.01 -0.22 -0.04 2.10 2.00 2q9qE1 ARG 75 H 0.04 0.63 -0.02 -0.55 8.46 8.55 2q9qE1 ARG 75 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2q9qE1 ARG 75 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 2q9qE1 ARG 75 HB3 0.04 0.10 0.18 -0.04 1.80 2.07 2q9qE1 ARG 75 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 2q9qE1 ARG 75 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 2q9qE1 ARG 75 HD2 0.03 0.10 -0.49 -0.04 3.22 2.81 2q9qE1 ARG 75 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.05 2q9qE1 ASP 76 H 0.04 0.51 -0.11 -0.55 8.40 8.29 2q9qE1 ASP 76 HA 0.02 0.02 0.42 -0.75 4.63 4.33 2q9qE1 ASP 76 HB2 0.04 0.09 0.10 -0.04 2.71 2.90 2q9qE1 ASP 76 HB3 0.03 -0.04 0.06 -0.04 2.70 2.70 2q9qE1 HIS 77 H 0.12 0.40 -0.33 -0.55 8.41 8.05 2q9qE1 HIS 77 HA -0.02 0.00 0.43 -0.75 4.63 4.29 2q9qE1 HIS 77 HB2 -0.01 0.07 0.15 -0.04 3.26 3.43 2q9qE1 HIS 77 HB3 -0.02 0.15 0.15 -0.04 3.20 3.44 2q9qE1 HIS 77 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 2q9qE1 HIS 77 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2q9qE1 GLU 78 H -0.00 0.36 -0.28 -0.55 8.60 8.13 2q9qE1 GLU 78 HA -0.19 -0.00 0.45 -0.75 4.29 3.79 2q9qE1 GLU 78 HB2 -0.04 0.01 0.14 -0.04 2.09 2.15 2q9qE1 GLU 78 HB3 -0.03 0.14 0.16 -0.04 1.99 2.22 2q9qE1 GLU 78 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.18 2q9qE1 GLU 78 HG3 -0.07 0.09 -0.17 -0.04 2.34 2.14 2q9qE1 ARG 79 H -0.04 0.31 -0.21 -0.55 8.46 7.97 2q9qE1 ARG 79 HA -0.06 0.08 0.45 -0.75 4.34 4.05 2q9qE1 ARG 79 HB2 -0.02 0.14 0.16 -0.04 1.90 2.14 2q9qE1 ARG 79 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 2q9qE1 ARG 79 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2q9qE1 ARG 79 HG3 -0.01 0.07 0.06 -0.04 1.67 1.75 2q9qE1 ARG 79 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 2q9qE1 ARG 79 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2q9qE1 LYS 80 H -0.06 0.29 -0.23 -0.55 8.42 7.87 2q9qE1 LYS 80 HA -0.04 0.04 0.48 -0.75 4.32 4.04 2q9qE1 LYS 80 HB2 -0.02 0.08 0.08 -0.04 1.87 1.98 2q9qE1 LYS 80 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 2q9qE1 LYS 80 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2q9qE1 LYS 80 HG3 0.00 0.10 0.04 -0.04 1.46 1.56 2q9qE1 LYS 80 HD2 0.06 0.01 -0.03 -0.04 1.69 1.69 2q9qE1 LYS 80 HD3 0.03 -0.04 0.00 -0.04 1.68 1.62 2q9qE1 LYS 80 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2q9qE1 LYS 80 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2q9qE1 GLU 81 H -0.15 0.30 -0.53 -0.55 8.60 7.67 2q9qE1 GLU 81 HA -0.11 0.04 0.87 -0.75 4.29 4.33 2q9qE1 GLU 81 HB2 -0.23 0.16 0.08 -0.04 2.09 2.06 2q9qE1 GLU 81 HB3 -0.17 -0.17 0.01 -0.04 1.99 1.61 2q9qE1 GLU 81 HG2 -0.44 0.35 0.02 -0.04 2.34 2.22 2q9qE1 GLU 81 HG3 -0.42 -0.09 -0.05 -0.04 2.34 1.73 2q9qE1 GLU 82 H -0.11 0.03 0.17 -0.55 8.60 8.15 2q9qE1 GLU 82 HA -0.14 0.17 0.60 -0.75 4.29 4.17 2q9qE1 GLU 82 HB2 -0.09 -0.07 0.08 -0.04 2.09 1.98 2q9qE1 GLU 82 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.93 2q9qE1 GLU 82 HG2 -0.07 0.07 -0.03 -0.04 2.34 2.27 2q9qE1 GLU 82 HG3 -0.07 0.00 0.08 -0.04 2.34 2.31 2q9qE1 THR 83 H -0.15 -0.04 -0.01 -0.55 8.28 7.54 2q9qE1 THR 83 HA -0.31 0.16 0.69 -0.75 4.39 4.18 2q9qE1 THR 83 HB -0.05 -0.10 0.13 -0.04 4.32 4.26 2q9qE1 THR 83 HG23 -0.06 -0.00 -0.01 -0.04 1.22 1.10 2q9qE1 PHE 84 H -0.05 0.01 0.08 -0.55 8.34 7.83 2q9qE1 PHE 84 HA -0.09 0.18 0.52 -0.75 4.62 4.47 2q9qE1 PHE 84 HB2 -0.07 -0.21 -0.04 -0.04 3.15 2.79 2q9qE1 PHE 84 HB3 -0.09 0.12 -0.13 -0.04 3.06 2.92 2q9qE1 PHE 84 HD2 -0.09 -0.04 0.00 -0.04 7.28 7.12 2q9qE1 PHE 84 HE2 -0.11 0.09 0.00 -0.04 7.38 7.32 2q9qE1 PHE 84 HZ -0.10 -0.02 -0.16 -0.04 7.32 7.00 2q9qE1 THR 85 H 0.00 0.13 0.12 -0.55 8.28 7.98 2q9qE1 THR 85 HA -0.02 0.15 0.68 -0.75 4.39 4.45 2q9qE1 THR 85 HB 0.02 0.04 0.03 -0.04 4.32 4.38 2q9qE1 THR 85 HG23 -0.35 0.03 -0.10 -0.04 1.22 0.75 2q9qE1 PRO 86 HA -0.04 0.02 0.46 -0.51 4.44 4.37 2q9qE1 PRO 86 HB2 -0.02 0.02 0.01 -0.04 2.28 2.24 2q9qE1 PRO 86 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2q9qE1 PRO 86 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2q9qE1 PRO 86 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2q9qE1 PRO 86 HD2 0.06 0.10 0.15 -0.04 3.68 3.96 2q9qE1 PRO 86 HD3 0.02 0.13 0.20 -0.04 3.65 3.97 2q9qE1 MET 87 H -0.11 0.10 0.16 -0.55 8.47 8.06 2q9qE1 MET 87 HA -0.25 0.19 0.67 -0.75 4.52 4.37 2q9qE1 MET 87 HB2 -0.17 0.02 0.09 -0.04 2.15 2.05 2q9qE1 MET 87 HB3 -0.47 -0.13 0.15 -0.04 2.03 1.54 2q9qE1 MET 87 HG2 -0.19 0.18 0.04 -0.04 2.63 2.63 2q9qE1 MET 87 HG3 -0.38 -0.15 0.06 -0.04 2.56 2.05 2q9qE1 MET 87 HE3 -1.44 -0.04 0.01 -0.04 2.10 0.59 2q9qE1 PRO 88 HA -0.30 0.12 0.39 -0.51 4.44 4.15 2q9qE1 PRO 88 HB2 -2.15 -0.05 -0.02 -0.04 2.28 0.02 2q9qE1 PRO 88 HB3 -0.50 0.01 0.08 -0.04 2.02 1.57 2q9qE1 PRO 88 HG2 -0.36 0.02 0.05 -0.04 2.03 1.71 2q9qE1 PRO 88 HG3 -0.19 0.11 0.08 -0.04 2.03 1.98 2q9qE1 PRO 88 HD2 -0.62 -0.02 0.20 -0.04 3.68 3.20 2q9qE1 PRO 88 HD3 -0.37 0.20 0.24 -0.04 3.65 3.67 2q9qE1 SER 89 H -0.49 0.13 -0.19 -0.55 8.46 7.36 2q9qE1 SER 89 HA -0.12 0.32 0.72 -0.75 4.49 4.66 2q9qE1 SER 89 HB2 -0.08 0.16 -0.12 -0.04 3.95 3.87 2q9qE1 SER 89 HB3 -0.34 -0.11 -0.10 -0.04 3.93 3.34 2q9qE1 PRO 90 HA -0.14 0.13 0.53 -0.51 4.44 4.45 2q9qE1 PRO 90 HB2 -0.45 -0.00 0.11 -0.04 2.28 1.90 2q9qE1 PRO 90 HB3 -0.13 0.12 0.12 -0.04 2.02 2.09 2q9qE1 PRO 90 HG2 0.23 0.01 0.03 -0.04 2.03 2.26 2q9qE1 PRO 90 HG3 0.07 0.12 0.07 -0.04 2.03 2.25 2q9qE1 PRO 90 HD2 0.09 0.12 0.23 -0.04 3.68 4.07 2q9qE1 PRO 90 HD3 -0.01 0.24 0.11 -0.04 3.65 3.94 2q9qE1 TYR 91 H 0.13 0.10 -0.64 -0.55 8.29 7.33 2q9qE1 TYR 91 HA 0.02 0.10 0.78 -0.75 4.56 4.70 2q9qE1 TYR 91 HB2 0.08 0.10 0.11 -0.04 3.06 3.31 2q9qE1 TYR 91 HB3 0.05 -0.08 0.19 -0.04 2.98 3.10 2q9qE1 TYR 91 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.08 2q9qE1 TYR 91 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 2q9qE1 TYR 92 H 0.18 0.42 -0.12 -0.55 8.29 8.23 2q9qE1 TYR 92 HA 0.03 0.08 0.36 -0.75 4.56 4.28 2q9qE1 TYR 92 HB2 -0.44 0.05 0.09 -0.04 3.06 2.72 2q9qE1 TYR 92 HB3 -0.36 0.09 0.18 -0.04 2.98 2.85 2q9qE1 TYR 92 HD2 0.00 0.05 -0.05 -0.04 7.15 7.11 2q9qE1 TYR 92 HE2 0.10 0.05 0.00 -0.04 6.85 6.95 2q9qE1 MET 93 H -0.62 0.06 -0.18 -0.55 8.47 7.19 2q9qE1 MET 93 HA -0.22 0.16 0.46 -0.75 4.52 4.17 2q9qE1 MET 93 HB2 -0.59 0.01 0.05 -0.04 2.15 1.59 2q9qE1 MET 93 HB3 -0.21 -0.05 -0.01 -0.04 2.03 1.72 2q9qE1 MET 93 HG2 -0.59 0.02 -0.05 -0.04 2.63 1.97 2q9qE1 MET 93 HG3 -0.30 0.01 -0.07 -0.04 2.56 2.15 2q9qE1 MET 93 HE3 0.11 0.01 -0.02 -0.04 2.10 2.15 2q9qE1 GLU 94 H 0.02 0.03 -0.30 -0.55 8.60 7.81 2q9qE1 GLU 94 HA 0.01 0.10 0.44 -0.75 4.29 4.09 2q9qE1 GLU 94 HB2 0.15 0.09 0.11 -0.04 2.09 2.40 2q9qE1 GLU 94 HB3 0.06 0.06 -0.00 -0.04 1.99 2.07 2q9qE1 GLU 94 HG2 0.11 0.05 -0.08 -0.04 2.34 2.38 2q9qE1 GLU 94 HG3 0.04 0.01 -0.07 -0.04 2.34 2.29 2q9qE1 LEU 95 H 0.20 0.56 -0.03 -0.55 8.37 8.56 2q9qE1 LEU 95 HA 0.13 0.08 0.38 -0.75 4.35 4.19 2q9qE1 LEU 95 HB2 0.53 -0.02 0.08 -0.04 1.64 2.19 2q9qE1 LEU 95 HB3 0.24 0.03 -0.02 -0.04 1.64 1.85 2q9qE1 LEU 95 HG 0.34 0.09 -0.04 -0.04 1.64 2.00 2q9qE1 LEU 95 HD13 0.46 0.01 -0.04 -0.04 0.93 1.32 2q9qE1 LEU 95 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2q9qE1 THR 96 H 0.27 0.38 -0.19 -0.55 8.28 8.19 2q9qE1 THR 96 HA 0.08 0.03 0.30 -0.75 4.39 4.04 2q9qE1 THR 96 HB 0.12 0.05 0.10 -0.04 4.32 4.55 2q9qE1 THR 96 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 2q9qE1 LYS 97 H 0.03 0.42 -0.25 -0.55 8.42 8.06 2q9qE1 LYS 97 HA -0.03 0.01 0.36 -0.75 4.32 3.90 2q9qE1 LYS 97 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 2q9qE1 LYS 97 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 2q9qE1 LYS 97 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.32 2q9qE1 LYS 97 HG3 -0.07 -0.03 -0.02 -0.04 1.46 1.30 2q9qE1 LYS 97 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 2q9qE1 LYS 97 HD3 -0.00 0.05 -0.40 -0.04 1.68 1.29 2q9qE1 LYS 97 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2q9qE1 LYS 97 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2q9qE1 LEU 98 H 0.04 0.56 -0.17 -0.55 8.37 8.26 2q9qE1 LEU 98 HA 0.05 0.03 0.42 -0.75 4.35 4.09 2q9qE1 LEU 98 HB2 0.08 0.08 0.13 -0.04 1.64 1.89 2q9qE1 LEU 98 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.67 2q9qE1 LEU 98 HG 0.06 0.06 0.05 -0.04 1.64 1.76 2q9qE1 LEU 98 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 2q9qE1 LEU 98 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2q9qE1 LEU 99 H 0.04 0.78 -0.02 -0.55 8.37 8.63 2q9qE1 LEU 99 HA 0.05 0.06 0.41 -0.75 4.35 4.11 2q9qE1 LEU 99 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 2q9qE1 LEU 99 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 2q9qE1 LEU 99 HG 0.03 0.12 0.02 -0.04 1.64 1.77 2q9qE1 LEU 99 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 2q9qE1 LEU 99 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2q9qE1 LEU 100 H -0.01 0.60 -0.17 -0.55 8.37 8.24 2q9qE1 LEU 100 HA -0.03 0.02 0.53 -0.75 4.35 4.12 2q9qE1 LEU 100 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 2q9qE1 LEU 100 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 2q9qE1 LEU 100 HG -0.00 0.22 0.07 -0.04 1.64 1.89 2q9qE1 LEU 100 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 2q9qE1 LEU 100 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2q9qE1 ASN 101 H -0.10 0.40 -0.22 -0.55 8.53 8.07 2q9qE1 ASN 101 HA -0.16 0.04 0.50 -0.75 4.76 4.38 2q9qE1 ASN 101 HB2 -0.30 0.16 0.21 -0.04 2.88 2.91 2q9qE1 ASN 101 HB3 -0.60 -0.04 0.02 -0.04 2.79 2.12 2q9qE1 ASN 101 HD21 -0.09 -0.06 -0.01 -0.04 7.03 6.83 2q9qE1 ASN 101 HD22 -0.15 -0.01 -0.01 -0.04 7.74 7.53 2q9qE1 HIS 102 H -0.05 0.16 -0.33 -0.55 8.41 7.65 2q9qE1 HIS 102 HA -0.00 0.22 0.98 -0.75 4.63 5.08 2q9qE1 HIS 102 HB2 0.00 0.04 -0.00 -0.04 3.26 3.27 2q9qE1 HIS 102 HB3 0.00 -0.00 0.09 -0.04 3.20 3.24 2q9qE1 HIS 102 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 2q9qE1 HIS 102 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2q9qE1 ALA 103 H 0.02 0.38 -0.07 -0.55 8.40 8.18 2q9qE1 ALA 103 HA 0.02 0.14 0.69 -0.75 4.34 4.43 2q9qE1 ALA 103 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2q9qE1 SER 104 H -0.01 0.29 0.04 -0.55 8.46 8.23 2q9qE1 SER 104 HA -0.02 0.05 0.54 -0.75 4.49 4.31 2q9qE1 SER 104 HB2 -0.02 -0.10 0.13 -0.04 3.95 3.93 2q9qE1 SER 104 HB3 -0.02 0.14 0.28 -0.04 3.93 4.29 2q9qE1 ASP 105 H -0.00 0.10 -0.39 -0.55 8.40 7.56 2q9qE1 ASP 105 HA -0.01 0.08 0.46 -0.75 4.63 4.41 2q9qE1 ASP 105 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 2q9qE1 ASP 105 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 2q9qE1 ASN 106 H -0.01 0.46 -0.62 -0.55 8.53 7.81 2q9qE1 ASN 106 HA -0.02 0.15 0.85 -0.75 4.76 4.99 2q9qE1 ASN 106 HB2 -0.02 0.12 0.11 -0.04 2.88 3.05 2q9qE1 ASN 106 HB3 -0.02 0.23 0.21 -0.04 2.79 3.16 2q9qE1 ASN 106 HD21 -0.00 0.00 -0.13 -0.04 7.03 6.86 2q9qE1 ASN 106 HD22 -0.01 0.28 -1.01 -0.04 7.74 6.97 2q9qE1 ILE 107 H -0.02 0.20 -0.12 -0.55 8.25 7.76 2q9qE1 ILE 107 HA -0.05 0.25 0.99 -0.75 4.18 4.62 2q9qE1 ILE 107 HB -0.04 -0.10 0.16 -0.04 1.89 1.88 2q9qE1 ILE 107 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.31 2q9qE1 ILE 107 HG13 -0.04 0.11 -0.25 -0.04 1.21 0.98 2q9qE1 ILE 107 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2q9qE1 ILE 107 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.51 2q9qE1 PRO 108 HA -0.02 0.02 0.56 -0.51 4.44 4.49 2q9qE1 PRO 108 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2q9qE1 PRO 108 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2q9qE1 PRO 108 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.06 2q9qE1 PRO 108 HG3 -0.03 0.07 0.09 -0.04 2.03 2.13 2q9qE1 PRO 108 HD2 -0.05 0.14 0.29 -0.04 3.68 4.01 2q9qE1 PRO 108 HD3 -0.03 0.26 0.13 -0.04 3.65 3.97 2q9qE1 LYS 109 H -0.01 0.19 0.23 -0.55 8.42 8.28 2q9qE1 LYS 109 HA -0.00 0.03 0.40 -0.75 4.32 3.99 2q9qE1 LYS 109 HB2 -0.00 0.25 0.10 -0.04 1.87 2.18 2q9qE1 LYS 109 HB3 0.01 -0.11 0.24 -0.04 1.79 1.88 2q9qE1 LYS 109 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2q9qE1 LYS 109 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.22 2q9qE1 LYS 109 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 2q9qE1 LYS 109 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 2q9qE1 LYS 109 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2q9qE1 LYS 109 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2q9qE1 ALA 110 H -0.01 0.31 -0.15 -0.55 8.40 8.01 2q9qE1 ALA 110 HA -0.01 0.08 0.26 -0.75 4.34 3.92 2q9qE1 ALA 110 HB3 -0.01 0.11 0.15 -0.04 1.41 1.62 2q9qE1 ASP 111 H -0.00 0.09 -0.30 -0.55 8.40 7.64 2q9qE1 ASP 111 HA 0.00 0.11 0.46 -0.75 4.63 4.45 2q9qE1 ASP 111 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 2q9qE1 ASP 111 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 2q9qE1 GLU 112 H 0.01 0.31 -0.14 -0.55 8.60 8.24 2q9qE1 GLU 112 HA 0.02 0.09 0.57 -0.75 4.29 4.22 2q9qE1 GLU 112 HB2 0.02 0.11 0.16 -0.04 2.09 2.33 2q9qE1 GLU 112 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2q9qE1 GLU 112 HG2 0.01 0.03 -0.01 -0.04 2.34 2.34 2q9qE1 GLU 112 HG3 0.01 -0.09 0.07 -0.04 2.34 2.29 2q9qE1 ILE 113 H 0.02 0.48 -0.13 -0.55 8.25 8.06 2q9qE1 ILE 113 HA 0.06 0.01 0.42 -0.75 4.18 3.92 2q9qE1 ILE 113 HB 0.01 0.11 0.06 -0.04 1.89 2.04 2q9qE1 ILE 113 HG12 0.03 -0.15 -0.18 -0.04 1.49 1.14 2q9qE1 ILE 113 HG13 0.01 0.07 -0.09 -0.04 1.21 1.16 2q9qE1 ILE 113 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.75 2q9qE1 ILE 113 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.69 2q9qE1 ARG 114 H 0.03 0.55 -0.12 -0.55 8.46 8.36 2q9qE1 ARG 114 HA 0.04 0.01 0.34 -0.75 4.34 3.98 2q9qE1 ARG 114 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 2q9qE1 ARG 114 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 2q9qE1 ARG 114 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.41 2q9qE1 ARG 114 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2q9qE1 ARG 114 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2q9qE1 ARG 114 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.12 2q9qE1 THR 115 H 0.03 0.42 -0.22 -0.55 8.28 7.97 2q9qE1 THR 115 HA 0.04 0.03 0.41 -0.75 4.39 4.11 2q9qE1 THR 115 HB 0.03 0.07 0.17 -0.04 4.32 4.55 2q9qE1 THR 115 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2q9qE1 LEU 116 H 0.06 0.49 -0.25 -0.55 8.37 8.12 2q9qE1 LEU 116 HA 0.07 0.02 0.43 -0.75 4.35 4.12 2q9qE1 LEU 116 HB2 0.09 0.09 0.16 -0.04 1.64 1.93 2q9qE1 LEU 116 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.59 2q9qE1 LEU 116 HG 0.05 0.21 0.17 -0.04 1.64 2.03 2q9qE1 LEU 116 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 2q9qE1 LEU 116 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2q9qE1 VAL 117 H 0.12 0.65 -0.13 -0.55 8.24 8.33 2q9qE1 VAL 117 HA 0.23 0.01 0.45 -0.75 4.13 4.06 2q9qE1 VAL 117 HB 0.14 0.13 0.10 -0.04 2.12 2.45 2q9qE1 VAL 117 HG13 0.28 -0.03 -0.10 -0.04 0.97 1.08 2q9qE1 VAL 117 HG23 0.27 0.03 0.00 -0.04 0.95 1.22 2q9qE1 LYS 118 H 0.10 0.53 -0.22 -0.55 8.42 8.28 2q9qE1 LYS 118 HA 0.12 -0.02 0.42 -0.75 4.32 4.09 2q9qE1 LYS 118 HB2 0.05 0.24 0.19 -0.04 1.87 2.30 2q9qE1 LYS 118 HB3 0.07 0.05 0.06 -0.04 1.79 1.94 2q9qE1 LYS 118 HG2 0.02 0.01 -0.00 -0.04 1.46 1.44 2q9qE1 LYS 118 HG3 0.05 -0.06 0.02 -0.04 1.46 1.43 2q9qE1 LYS 118 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2q9qE1 LYS 118 HD3 -0.07 -0.06 0.00 -0.04 1.68 1.51 2q9qE1 LYS 118 HE2 0.01 0.23 -0.02 -0.04 2.99 3.16 2q9qE1 LYS 118 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2q9qE1 ASP 119 H 0.11 0.56 -0.09 -0.55 8.40 8.43 2q9qE1 ASP 119 HA 0.11 0.01 0.41 -0.75 4.63 4.41 2q9qE1 ASP 119 HB2 0.07 0.04 0.13 -0.04 2.71 2.91 2q9qE1 ASP 119 HB3 0.08 0.11 0.15 -0.04 2.70 3.01 2q9qE1 MET 120 H 0.15 0.51 -0.20 -0.55 8.47 8.39 2q9qE1 MET 120 HA 0.08 0.04 0.37 -0.75 4.52 4.25 2q9qE1 MET 120 HB2 0.09 0.06 0.13 -0.04 2.15 2.40 2q9qE1 MET 120 HB3 0.25 0.13 0.18 -0.04 2.03 2.55 2q9qE1 MET 120 HG2 -0.19 -0.05 -0.02 -0.04 2.63 2.32 2q9qE1 MET 120 HG3 0.01 -0.05 -0.21 -0.04 2.56 2.28 2q9qE1 MET 120 HE3 -0.04 0.01 -0.24 -0.04 2.10 1.79 2q9qE1 TRP 121 H 0.41 0.57 -0.16 -0.55 7.97 8.25 2q9qE1 TRP 121 HA 0.16 -0.05 0.46 -0.75 4.62 4.45 2q9qE1 TRP 121 HB2 0.11 -0.08 0.11 -0.04 3.23 3.33 2q9qE1 TRP 121 HB3 0.08 0.17 0.22 -0.04 3.23 3.65 2q9qE1 TRP 121 HD1 0.03 0.09 -0.25 -0.04 7.22 7.04 2q9qE1 TRP 121 HE1 0.00 0.03 -0.06 -0.04 10.20 10.12 2q9qE1 TRP 121 HE3 -0.08 -0.03 -0.01 -0.04 7.59 7.43 2q9qE1 TRP 121 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.40 2q9qE1 TRP 121 HZ3 -0.10 -0.17 -0.17 -0.04 7.13 6.65 2q9qE1 TRP 121 HH2 -0.04 0.09 -0.15 -0.04 7.19 7.05 2q9qE1 ASP 122 H 0.31 0.73 -0.04 -0.55 8.40 8.85 2q9qE1 ASP 122 HA 0.13 -0.04 0.43 -0.75 4.63 4.40 2q9qE1 ASP 122 HB2 0.13 0.09 0.18 -0.04 2.71 3.07 2q9qE1 ASP 122 HB3 0.10 -0.04 0.03 -0.04 2.70 2.75 2q9qE1 THR 123 H 0.07 0.82 -0.09 -0.55 8.28 8.53 2q9qE1 THR 123 HA 0.01 0.01 0.41 -0.75 4.39 4.06 2q9qE1 THR 123 HB 0.03 0.11 0.18 -0.04 4.32 4.59 2q9qE1 THR 123 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.01 2q9qE1 ARG 124 H -0.02 0.52 -0.11 -0.55 8.46 8.29 2q9qE1 ARG 124 HA 0.08 0.10 0.47 -0.75 4.34 4.24 2q9qE1 ARG 124 HB2 -0.19 -0.02 0.09 -0.04 1.90 1.74 2q9qE1 ARG 124 HB3 0.10 -0.07 0.07 -0.04 1.80 1.85 2q9qE1 ARG 124 HG2 0.02 0.04 0.15 -0.04 1.67 1.84 2q9qE1 ARG 124 HG3 0.04 -0.02 0.03 -0.04 1.67 1.69 2q9qE1 ARG 124 HD2 0.10 0.01 0.01 -0.04 3.22 3.30 2q9qE1 ARG 124 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 2q9qE1 ILE 125 H -0.31 0.67 0.01 -0.55 8.25 8.08 2q9qE1 ILE 125 HA -0.26 -0.01 0.45 -0.75 4.18 3.61 2q9qE1 ILE 125 HB -0.18 0.08 0.07 -0.04 1.89 1.82 2q9qE1 ILE 125 HG12 -1.08 0.69 0.20 -0.04 1.49 1.25 2q9qE1 ILE 125 HG13 -1.01 -0.06 -0.01 -0.04 1.21 0.08 2q9qE1 ILE 125 HG23 -0.15 -0.02 0.02 -0.04 0.93 0.74 2q9qE1 ILE 125 HD13 -1.49 -0.05 0.00 -0.04 0.88 -0.70 2q9qE1 ALA 126 H -0.06 0.51 -0.26 -0.55 8.40 8.03 2q9qE1 ALA 126 HA -0.03 -0.01 0.45 -0.75 4.34 4.00 2q9qE1 ALA 126 HB3 -0.02 0.06 0.13 -0.04 1.41 1.55 2q9qE1 LYS 127 H -0.02 0.45 -0.16 -0.55 8.42 8.14 2q9qE1 LYS 127 HA -0.06 0.02 0.40 -0.75 4.32 3.92 2q9qE1 LYS 127 HB2 -0.11 0.10 0.12 -0.04 1.87 1.94 2q9qE1 LYS 127 HB3 -0.00 0.04 0.18 -0.04 1.79 1.97 2q9qE1 LYS 127 HG2 -0.86 -0.11 -0.15 -0.04 1.46 0.29 2q9qE1 LYS 127 HG3 -0.28 -0.09 0.08 -0.04 1.46 1.14 2q9qE1 LYS 127 HD2 -0.42 0.31 -0.11 -0.04 1.69 1.42 2q9qE1 LYS 127 HD3 -0.23 0.02 0.01 -0.04 1.68 1.43 2q9qE1 LYS 127 HE2 -0.24 -0.10 -0.10 -0.04 2.99 2.51 2q9qE1 LYS 127 HE3 -0.85 -0.23 -0.35 -0.04 2.99 1.52 2q9qE1 LEU 128 H 0.08 0.47 -0.29 -0.55 8.37 8.08 2q9qE1 LEU 128 HA 0.26 0.01 0.44 -0.75 4.35 4.31 2q9qE1 LEU 128 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2q9qE1 LEU 128 HB3 -0.05 0.14 0.19 -0.04 1.64 1.88 2q9qE1 LEU 128 HG -0.04 -0.00 -0.17 -0.04 1.64 1.38 2q9qE1 LEU 128 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 2q9qE1 LEU 128 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 2q9qE1 ARG 129 H -0.01 0.56 -0.13 -0.55 8.46 8.33 2q9qE1 ARG 129 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 2q9qE1 ARG 129 HB2 -0.03 0.18 0.27 -0.04 1.90 2.28 2q9qE1 ARG 129 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2q9qE1 ARG 129 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 2q9qE1 ARG 129 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 2q9qE1 ARG 129 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2q9qE1 ARG 129 HD3 -0.06 0.00 0.02 -0.04 3.22 3.14 2q9qE1 VAL 130 H -0.00 0.60 -0.05 -0.55 8.24 8.24 2q9qE1 VAL 130 HA 0.01 0.01 0.45 -0.75 4.13 3.84 2q9qE1 VAL 130 HB -0.03 0.14 0.17 -0.04 2.12 2.35 2q9qE1 VAL 130 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2q9qE1 VAL 130 HG23 -0.02 0.02 0.05 -0.04 0.95 0.97 2q9qE1 SER 131 H 0.01 0.54 -0.21 -0.55 8.46 8.26 2q9qE1 SER 131 HA 0.02 0.04 0.49 -0.75 4.49 4.29 2q9qE1 SER 131 HB2 -0.03 0.11 0.14 -0.04 3.95 4.12 2q9qE1 SER 131 HB3 0.08 0.05 0.19 -0.04 3.93 4.20 2q9qE1 ALA 132 H 0.04 0.61 -0.13 -0.55 8.40 8.38 2q9qE1 ALA 132 HA 0.06 0.01 0.48 -0.75 4.34 4.13 2q9qE1 ALA 132 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2q9qE1 ASP 133 H 0.06 0.49 -0.23 -0.55 8.40 8.18 2q9qE1 ASP 133 HA 0.09 0.02 0.48 -0.75 4.63 4.46 2q9qE1 ASP 133 HB2 0.05 0.14 0.16 -0.04 2.71 3.01 2q9qE1 ASP 133 HB3 0.04 0.12 0.14 -0.04 2.70 2.95 2q9qE1 SER 134 H 0.07 0.43 -0.20 -0.55 8.46 8.21 2q9qE1 SER 134 HA 0.03 0.03 0.45 -0.75 4.49 4.25 2q9qE1 SER 134 HB2 0.06 0.11 0.12 -0.04 3.95 4.20 2q9qE1 SER 134 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2q9qE1 PHE 135 H 0.21 0.33 -0.38 -0.55 8.34 7.95 2q9qE1 PHE 135 HA 0.00 0.02 0.43 -0.75 4.62 4.32 2q9qE1 PHE 135 HB2 0.00 0.10 0.14 -0.04 3.15 3.35 2q9qE1 PHE 135 HB3 0.01 0.17 0.18 -0.04 3.06 3.38 2q9qE1 PHE 135 HD2 -0.00 0.02 -0.11 -0.04 7.28 7.14 2q9qE1 PHE 135 HE2 -0.03 0.11 -0.35 -0.04 7.38 7.07 2q9qE1 PHE 135 HZ -0.01 -0.04 -0.46 -0.04 7.32 6.77 2q9qE1 VAL 136 H 0.19 0.50 -0.11 -0.55 8.24 8.28 2q9qE1 VAL 136 HA 0.03 0.06 0.46 -0.75 4.13 3.91 2q9qE1 VAL 136 HB 0.10 0.08 0.17 -0.04 2.12 2.42 2q9qE1 VAL 136 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 2q9qE1 VAL 136 HG23 0.18 0.02 0.04 -0.04 0.95 1.15 2q9qE1 ARG 137 H 0.03 0.49 -0.13 -0.55 8.46 8.29 2q9qE1 ARG 137 HA 0.00 0.05 0.45 -0.75 4.34 4.09 2q9qE1 ARG 137 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 2q9qE1 ARG 137 HB3 0.00 -0.05 0.04 -0.04 1.80 1.76 2q9qE1 ARG 137 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2q9qE1 ARG 137 HG3 0.03 0.19 0.12 -0.04 1.67 1.97 2q9qE1 ARG 137 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 2q9qE1 ARG 137 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 2q9qE1 GLN 138 H -0.05 0.38 -0.32 -0.55 8.47 7.93 2q9qE1 GLN 138 HA -0.04 0.09 0.62 -0.75 4.36 4.27 2q9qE1 GLN 138 HB2 -0.10 0.06 0.07 -0.04 2.15 2.14 2q9qE1 GLN 138 HB3 -0.06 -0.07 0.11 -0.04 2.02 1.96 2q9qE1 GLN 138 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 2q9qE1 GLN 138 HG3 -0.02 0.21 0.10 -0.04 2.39 2.64 2q9qE1 GLN 138 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 2q9qE1 GLN 138 HE22 0.00 0.11 -0.05 -0.04 7.69 7.71 2q9qE1 GLN 139 H -0.10 0.24 -0.69 -0.55 8.47 7.37 2q9qE1 GLN 139 HA -0.13 0.05 0.34 -0.75 4.36 3.86 2q9qE1 GLN 139 HB2 -0.06 0.06 -0.14 -0.04 2.15 1.98 2q9qE1 GLN 139 HB3 -0.05 -0.06 0.16 -0.04 2.02 2.03 2q9qE1 GLN 139 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.38 2q9qE1 GLN 139 HG3 -0.04 0.11 -0.13 -0.04 2.39 2.29 2q9qE1 GLN 139 HE21 -0.02 -0.07 -0.00 -0.04 6.97 6.84 2q9qE1 GLN 139 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.70 2q9qE1 GLU 140 H -0.55 0.40 -0.03 -0.55 8.60 7.88 2q9qE1 GLU 140 HA -0.21 0.08 0.50 -0.75 4.29 3.90 2q9qE1 GLU 140 HB2 -2.01 -0.04 0.01 -0.04 2.09 0.01 2q9qE1 GLU 140 HB3 -0.32 -0.05 0.16 -0.04 1.99 1.73 2q9qE1 GLU 140 HG2 -0.34 0.07 -0.01 -0.04 2.34 2.01 2q9qE1 GLU 140 HG3 -0.26 -0.07 0.07 -0.04 2.34 2.04 2q9qE1 ALA 141 H -0.03 0.09 0.20 -0.55 8.40 8.11 2q9qE1 ALA 141 HA 0.07 0.23 0.84 -0.75 4.34 4.73 2q9qE1 ALA 141 HB3 0.05 0.01 0.05 -0.04 1.41 1.49 2q9qE1 HIS 142 H 0.19 0.20 0.09 -0.55 8.41 8.34 2q9qE1 HIS 142 HA 0.17 0.11 0.55 -0.75 4.63 4.70 2q9qE1 HIS 142 HB2 0.06 0.14 -0.03 -0.04 3.26 3.40 2q9qE1 HIS 142 HB3 0.06 -0.06 -0.12 -0.04 3.20 3.03 2q9qE1 HIS 142 HD2 0.05 -0.01 -0.22 -0.04 6.97 6.74 2q9qE1 HIS 142 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 2q9qE1 ALA 143 H -0.63 0.31 0.16 -0.55 8.40 7.70 2q9qE1 ALA 143 HA -0.19 0.11 0.59 -0.75 4.34 4.09 2q9qE1 ALA 143 HB3 -0.08 0.04 -0.12 -0.04 1.41 1.21 2q9qE1 LYS 144 H -0.09 0.24 0.16 -0.55 8.42 8.17 2q9qE1 LYS 144 HA -0.07 0.18 0.91 -0.75 4.32 4.59 2q9qE1 LYS 144 HB2 0.06 0.03 0.00 -0.04 1.87 1.92 2q9qE1 LYS 144 HB3 0.02 0.01 0.11 -0.04 1.79 1.88 2q9qE1 LYS 144 HG2 0.02 -0.13 -0.03 -0.04 1.46 1.28 2q9qE1 LYS 144 HG3 0.05 0.06 0.05 -0.04 1.46 1.57 2q9qE1 LYS 144 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 2q9qE1 LYS 144 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 2q9qE1 LYS 144 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2q9qE1 LYS 144 HE3 0.03 -0.09 -0.02 -0.04 2.99 2.87 2q9qE1 LEU 145 H -0.04 0.24 -0.03 -0.55 8.37 7.99 2q9qE1 LEU 145 HA 0.07 0.15 0.76 -0.75 4.35 4.58 2q9qE1 LEU 145 HB2 -0.11 -0.08 0.17 -0.04 1.64 1.58 2q9qE1 LEU 145 HB3 0.00 0.10 -0.02 -0.04 1.64 1.68 2q9qE1 LEU 145 HG -0.08 -0.03 -0.07 -0.04 1.64 1.42 2q9qE1 LEU 145 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 2q9qE1 LEU 145 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.55 2q9qE1 ASP 146 H 0.02 0.18 -0.07 -0.55 8.40 7.99 2q9qE1 ASP 146 HA -0.01 0.07 0.32 -0.75 4.63 4.25 2q9qE1 ASP 146 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 2q9qE1 ASP 146 HB3 0.00 0.06 -0.10 -0.04 2.70 2.63 2q9qE1 ASN 147 H 0.04 0.04 -0.27 -0.55 8.53 7.79 2q9qE1 ASN 147 HA -0.04 0.30 0.97 -0.75 4.76 5.24 2q9qE1 ASN 147 HB2 0.08 -0.01 -0.42 -0.04 2.88 2.48 2q9qE1 ASN 147 HB3 -0.01 0.03 -0.24 -0.04 2.79 2.52 2q9qE1 ASN 147 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.89 2q9qE1 ASN 147 HD22 0.03 0.91 -0.01 -0.04 7.74 8.64 2q9qE1 LEU 148 H -0.14 0.29 -0.19 -0.55 8.37 7.78 2q9qE1 LEU 148 HA -0.35 0.00 0.51 -0.75 4.35 3.76 2q9qE1 LEU 148 HB2 -0.28 0.16 0.12 -0.04 1.64 1.60 2q9qE1 LEU 148 HB3 -0.28 0.01 -0.08 -0.04 1.64 1.25 2q9qE1 LEU 148 HG -1.41 -0.03 -0.02 -0.04 1.64 0.14 2q9qE1 LEU 148 HD13 -0.43 0.01 -0.05 -0.04 0.93 0.42 2q9qE1 LEU 148 HD23 -0.70 -0.01 -0.01 -0.04 0.89 0.12 2q9qE1 THR 149 H -0.14 0.05 0.21 -0.55 8.28 7.86 2q9qE1 THR 149 HA -0.12 0.23 0.61 -0.75 4.39 4.36 2q9qE1 THR 149 HB 0.08 0.05 0.21 -0.04 4.32 4.62 2q9qE1 THR 149 HG23 -0.00 -0.17 0.01 -0.04 1.22 1.01 2q9qE1 LEU 150 H -0.17 0.31 0.24 -0.55 8.37 8.20 2q9qE1 LEU 150 HA -0.05 0.15 0.45 -0.75 4.35 4.15 2q9qE1 LEU 150 HB2 -0.08 0.11 0.16 -0.04 1.64 1.79 2q9qE1 LEU 150 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.68 2q9qE1 LEU 150 HG 0.07 -0.06 -0.20 -0.04 1.64 1.40 2q9qE1 LEU 150 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 2q9qE1 LEU 150 HD23 0.17 0.02 0.00 -0.04 0.89 1.04 2q9qE1 MET 151 H 0.02 0.12 -0.06 -0.55 8.47 8.00 2q9qE1 MET 151 HA 0.10 0.13 0.41 -0.75 4.52 4.41 2q9qE1 MET 151 HB2 0.10 0.01 0.06 -0.04 2.15 2.29 2q9qE1 MET 151 HB3 0.17 -0.05 0.04 -0.04 2.03 2.15 2q9qE1 MET 151 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.52 2q9qE1 MET 151 HG3 0.32 0.05 -0.16 -0.04 2.56 2.72 2q9qE1 MET 151 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 2q9qE1 GLU 152 H 0.03 0.07 -0.35 -0.55 8.60 7.80 2q9qE1 GLU 152 HA -0.15 0.10 0.46 -0.75 4.29 3.95 2q9qE1 GLU 152 HB2 -0.21 0.10 0.09 -0.04 2.09 2.02 2q9qE1 GLU 152 HB3 -0.41 0.07 0.03 -0.04 1.99 1.63 2q9qE1 GLU 152 HG2 -0.55 0.06 0.00 -0.04 2.34 1.81 2q9qE1 GLU 152 HG3 0.06 -0.17 0.03 -0.04 2.34 2.22 2q9qE1 ILE 153 H -0.08 0.48 -0.12 -0.55 8.25 7.98 2q9qE1 ILE 153 HA -0.12 0.06 0.45 -0.75 4.18 3.82 2q9qE1 ILE 153 HB -0.06 0.03 0.12 -0.04 1.89 1.94 2q9qE1 ILE 153 HG12 -0.15 -0.03 -0.03 -0.04 1.49 1.25 2q9qE1 ILE 153 HG13 -0.16 0.01 -0.12 -0.04 1.21 0.89 2q9qE1 ILE 153 HG23 -0.06 0.00 -0.15 -0.04 0.93 0.69 2q9qE1 ILE 153 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.59 2q9qE1 ASN 154 H 0.01 0.48 -0.23 -0.55 8.53 8.25 2q9qE1 ASN 154 HA 0.01 0.10 0.54 -0.75 4.76 4.66 2q9qE1 ASN 154 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 2q9qE1 ASN 154 HB3 0.06 -0.04 -0.01 -0.04 2.79 2.75 2q9qE1 ASN 154 HD21 0.03 0.56 -0.16 -0.04 7.03 7.42 2q9qE1 ASN 154 HD22 0.05 -0.14 -0.29 -0.04 7.74 7.32 2q9qE1 THR 155 H 0.06 0.26 -0.32 -0.55 8.28 7.74 2q9qE1 THR 155 HA 0.08 0.10 0.60 -0.75 4.39 4.42 2q9qE1 THR 155 HB 0.17 0.03 0.14 -0.04 4.32 4.62 2q9qE1 THR 155 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.33 2q9qE1 SER 156 H -0.00 0.26 -0.08 -0.55 8.46 8.09 2q9qE1 SER 156 HA 0.03 0.17 0.82 -0.75 4.49 4.76 2q9qE1 SER 156 HB2 -0.06 0.10 0.05 -0.04 3.95 4.00 2q9qE1 SER 156 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2q9qE1 GLY 157 H -0.00 0.24 -0.14 -0.55 8.43 7.98 2q9qE1 GLY 157 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.81 2q9qE1 GLY 157 HA3 -0.01 0.24 0.39 -0.51 4.01 4.12 2q9qE1 THR 158 H 0.04 0.24 -0.20 -0.55 8.28 7.80 2q9qE1 THR 158 HA -0.01 0.05 0.39 -0.75 4.39 4.07 2q9qE1 THR 158 HB 0.06 0.01 0.02 -0.04 4.32 4.37 2q9qE1 THR 158 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2q9qE1 PHE 159 H 0.18 0.19 -0.25 -0.55 8.34 7.91 2q9qE1 PHE 159 HA -0.01 0.02 0.36 -0.75 4.62 4.23 2q9qE1 PHE 159 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 2q9qE1 PHE 159 HB3 -0.01 0.15 0.16 -0.04 3.06 3.32 2q9qE1 PHE 159 HD2 0.01 0.01 -0.07 -0.04 7.28 7.18 2q9qE1 PHE 159 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2q9qE1 PHE 159 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2q9qE1 LEU 160 H 0.14 0.45 -0.15 -0.55 8.37 8.26 2q9qE1 LEU 160 HA 0.02 0.01 0.39 -0.75 4.35 4.01 2q9qE1 LEU 160 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 2q9qE1 LEU 160 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 2q9qE1 LEU 160 HG 0.14 -0.01 -0.01 -0.04 1.64 1.72 2q9qE1 LEU 160 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 2q9qE1 LEU 160 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2q9qE1 THR 161 H -0.05 0.64 0.04 -0.55 8.28 8.36 2q9qE1 THR 161 HA -0.06 0.03 0.44 -0.75 4.39 4.05 2q9qE1 THR 161 HB -0.06 -0.03 0.02 -0.04 4.32 4.22 2q9qE1 THR 161 HG23 -0.05 0.02 0.02 -0.04 1.22 1.16 2q9qE1 GLN 162 H -0.13 0.66 -0.18 -0.55 8.47 8.27 2q9qE1 GLN 162 HA -0.25 -0.00 0.48 -0.75 4.36 3.83 2q9qE1 GLN 162 HB2 -0.14 0.07 0.13 -0.04 2.15 2.16 2q9qE1 GLN 162 HB3 -0.27 0.11 0.17 -0.04 2.02 1.99 2q9qE1 GLN 162 HG2 -0.30 -0.01 -0.09 -0.04 2.40 1.95 2q9qE1 GLN 162 HG3 -0.30 -0.05 0.06 -0.04 2.39 2.07 2q9qE1 GLN 162 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 2q9qE1 GLN 162 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2q9qE1 ALA 163 H -0.30 0.61 -0.01 -0.55 8.40 8.16 2q9qE1 ALA 163 HA -0.17 0.00 0.47 -0.75 4.34 3.88 2q9qE1 ALA 163 HB3 -0.23 0.02 0.11 -0.04 1.41 1.27 2q9qE1 LEU 164 H -0.07 0.53 -0.13 -0.55 8.37 8.16 2q9qE1 LEU 164 HA 0.07 0.04 0.45 -0.75 4.35 4.16 2q9qE1 LEU 164 HB2 0.01 0.07 0.14 -0.04 1.64 1.83 2q9qE1 LEU 164 HB3 0.11 -0.01 0.02 -0.04 1.64 1.71 2q9qE1 LEU 164 HG 0.06 0.16 0.10 -0.04 1.64 1.92 2q9qE1 LEU 164 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 2q9qE1 LEU 164 HD23 0.38 -0.00 -0.05 -0.04 0.89 1.18 2q9qE1 ASN 165 H -0.10 0.54 -0.20 -0.55 8.53 8.22 2q9qE1 ASN 165 HA 0.04 0.02 0.42 -0.75 4.76 4.49 2q9qE1 ASN 165 HB2 -0.19 0.11 0.19 -0.04 2.88 2.94 2q9qE1 ASN 165 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2q9qE1 ASN 165 HD21 -0.06 -0.09 -0.08 -0.04 7.03 6.76 2q9qE1 ASN 165 HD22 -0.11 -0.05 -0.03 -0.04 7.74 7.51 2q9qE1 HIS 166 H -0.16 0.49 -0.16 -0.55 8.41 8.04 2q9qE1 HIS 166 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 2q9qE1 HIS 166 HB2 -0.02 0.14 0.19 -0.04 3.26 3.53 2q9qE1 HIS 166 HB3 -0.01 -0.06 0.04 -0.04 3.20 3.13 2q9qE1 HIS 166 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.85 2q9qE1 HIS 166 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.58 2q9qE1 MET 167 H 0.09 0.55 -0.14 -0.55 8.47 8.43 2q9qE1 MET 167 HA 0.06 -0.02 0.44 -0.75 4.52 4.24 2q9qE1 MET 167 HB2 0.08 0.10 0.24 -0.04 2.15 2.52 2q9qE1 MET 167 HB3 0.06 0.00 0.00 -0.04 2.03 2.05 2q9qE1 MET 167 HG2 0.04 -0.05 0.05 -0.04 2.63 2.63 2q9qE1 MET 167 HG3 0.06 0.06 0.08 -0.04 2.56 2.71 2q9qE1 MET 167 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.02 2q9qE1 TYR 168 H 0.18 0.65 -0.13 -0.55 8.29 8.45 2q9qE1 TYR 168 HA 0.01 0.03 0.35 -0.75 4.56 4.21 2q9qE1 TYR 168 HB2 0.02 0.05 0.11 -0.04 3.06 3.20 2q9qE1 TYR 168 HB3 0.02 0.09 0.14 -0.04 2.98 3.19 2q9qE1 TYR 168 HD2 0.01 0.02 -0.07 -0.04 7.15 7.08 2q9qE1 TYR 168 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2q9qE1 LYS 169 H 0.12 0.43 -0.29 -0.55 8.42 8.13 2q9qE1 LYS 169 HA -0.05 0.02 0.41 -0.75 4.32 3.94 2q9qE1 LYS 169 HB2 0.07 0.18 0.24 -0.04 1.87 2.32 2q9qE1 LYS 169 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2q9qE1 LYS 169 HG2 0.14 0.16 0.07 -0.04 1.46 1.79 2q9qE1 LYS 169 HG3 0.09 -0.06 0.03 -0.04 1.46 1.48 2q9qE1 LYS 169 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2q9qE1 LYS 169 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 2q9qE1 LYS 169 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 2q9qE1 LYS 169 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.98 2q9qE1 LEU 170 H 0.01 0.61 0.02 -0.55 8.37 8.46 2q9qE1 LEU 170 HA -0.03 -0.03 0.46 -0.75 4.35 3.99 2q9qE1 LEU 170 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 2q9qE1 LEU 170 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.60 2q9qE1 LEU 170 HG 0.01 0.15 0.09 -0.04 1.64 1.85 2q9qE1 LEU 170 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 2q9qE1 LEU 170 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 2q9qE1 ARG 171 H -0.08 0.55 -0.37 -0.55 8.46 8.02 2q9qE1 ARG 171 HA -0.06 0.02 0.52 -0.75 4.34 4.06 2q9qE1 ARG 171 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 2q9qE1 ARG 171 HB3 -0.14 0.07 0.09 -0.04 1.80 1.78 2q9qE1 ARG 171 HG2 -0.08 -0.03 0.04 -0.04 1.67 1.56 2q9qE1 ARG 171 HG3 -0.05 -0.05 0.14 -0.04 1.67 1.67 2q9qE1 ARG 171 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 2q9qE1 ARG 171 HD3 0.02 0.00 -0.05 -0.04 3.22 3.14 2q9qE1 THR 172 H -0.16 0.41 -0.47 -0.55 8.28 7.51 2q9qE1 THR 172 HA -0.13 0.14 0.81 -0.75 4.39 4.46 2q9qE1 THR 172 HB -0.18 -0.13 0.17 -0.04 4.32 4.14 2q9qE1 THR 172 HG23 -0.46 -0.00 -0.17 -0.04 1.22 0.55 2q9qE1 ASN 173 H -0.08 0.29 0.01 -0.55 8.53 8.21 2q9qE1 ASN 173 HA -0.04 0.05 0.49 -0.75 4.76 4.50 2q9qE1 ASN 173 HB2 -0.03 -0.06 0.11 -0.04 2.88 2.87 2q9qE1 ASN 173 HB3 -0.04 0.06 0.10 -0.04 2.79 2.87 2q9qE1 ASN 173 HD21 -0.03 0.02 0.12 -0.04 7.03 7.11 2q9qE1 ASN 173 HD22 -0.03 -0.08 0.07 -0.04 7.74 7.66 2q9qE1 LEU 174 H -0.05 0.14 -0.47 -0.55 8.37 7.44 2q9qE1 LEU 174 HA -0.02 0.11 0.50 -0.75 4.35 4.18 2q9qE1 LEU 174 HB2 -0.03 0.00 0.03 -0.04 1.64 1.60 2q9qE1 LEU 174 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 2q9qE1 LEU 174 HG -0.02 -0.00 0.11 -0.04 1.64 1.69 2q9qE1 LEU 174 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 2q9qE1 LEU 174 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 2q9qE1 GLN 175 H -0.03 0.19 -0.94 -0.55 8.47 7.14 2q9qE1 GLN 175 HA -0.02 0.16 0.63 -0.75 4.36 4.38 2q9qE1 GLN 175 HB2 -0.04 -0.02 -0.21 -0.04 2.15 1.84 2q9qE1 GLN 175 HB3 -0.03 0.15 0.07 -0.04 2.02 2.16 2q9qE1 GLN 175 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2q9qE1 GLN 175 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.34 2q9qE1 GLN 175 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2q9qE1 GLN 175 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63