============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 11 1.000 40.387 -46.494 0.694 -99.200 -91.000 HIS 15 0.900 34.983 -40.905 2.049 -99.200 -91.000 TYR 16 0.840 37.957 -35.297 7.534 -99.200 -91.000 HIS 18 0.900 37.056 -43.995 2.426 -99.200 -91.000 TYR 26 0.840 43.127 -48.002 17.075 -99.200 -91.000 HIS 27 0.900 39.881 -45.085 19.529 -99.200 -91.000 TRP 35 1.040 46.813 -53.213 8.040 -99.200 -91.000 TRP6 35 1.020 47.537 -55.392 7.487 -99.200 -91.000 PHE 36 1.000 42.334 -46.383 6.149 -99.200 -91.000 HIS 44 0.900 37.587 -51.621 -19.396 -99.200 -91.000 HIS 69 0.900 45.764 -44.932 14.995 -99.200 -91.000 PHE 70 1.000 43.337 -44.731 11.343 -99.200 -91.000 TYR 84 0.840 34.577 -61.380 -7.651 -99.200 -91.000 TYR 86 0.840 37.221 -67.112 -0.785 -99.200 -91.000 TYR 96 0.840 50.395 -59.880 6.799 -99.200 -91.000 PHE 101 1.000 43.942 -60.104 8.032 -99.200 -91.000 HIS 102 0.900 38.146 -58.041 14.130 -99.200 -91.000 PHE 103 1.000 36.353 -56.258 3.750 -99.200 -91.000 TYR 112 0.840 22.531 -54.051 -1.198 -99.200 -91.000 TRP 116 1.040 29.669 -58.549 -0.300 -99.200 -91.000 TRP6 116 1.020 31.583 -57.875 0.908 -99.200 -91.000 TYR 117 0.840 34.184 -65.494 -5.865 -99.200 -91.000 PHE 128 1.000 31.884 -59.837 5.939 -99.200 -91.000 TYR 136 0.840 20.151 -48.728 9.837 -99.200 -91.000 TYR 142 0.840 25.293 -63.943 5.362 -99.200 -91.000 PHE 152 1.000 31.165 -36.844 7.391 -99.200 -91.000 TYR 163 0.840 36.986 -31.793 -5.071 -99.200 -91.000 TYR 171 0.840 32.795 -27.771 7.959 -99.200 -91.000 TYR 180 0.840 47.478 -35.481 -5.002 -99.200 -91.000 TYR 187 0.840 38.431 -36.823 -8.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qtnA1 MET 1 HA -0.03 0.05 0.23 -0.75 4.52 4.01 2qtnA1 MET 1 HB2 -0.03 -0.06 -0.00 -0.04 2.15 2.01 2qtnA1 MET 1 HB3 -0.06 0.00 -0.25 -0.04 2.03 1.68 2qtnA1 MET 1 HG2 -0.03 0.01 -0.04 -0.04 2.63 2.54 2qtnA1 MET 1 HG3 -0.02 -0.07 -0.01 -0.04 2.56 2.42 2qtnA1 MET 1 HE3 -0.05 0.06 -0.32 -0.04 2.10 1.74 2qtnA1 ARG 2 H -0.06 0.37 0.23 -0.55 8.46 8.44 2qtnA1 ARG 2 HA -0.04 0.10 0.71 -0.75 4.34 4.36 2qtnA1 ARG 2 HB2 -0.06 -0.03 0.01 -0.04 1.90 1.79 2qtnA1 ARG 2 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 2qtnA1 ARG 2 HG2 -0.04 0.14 0.11 -0.04 1.67 1.83 2qtnA1 ARG 2 HG3 -0.14 -0.08 0.03 -0.04 1.67 1.45 2qtnA1 ARG 2 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 2qtnA1 ARG 2 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2qtnA1 LYS 3 H -0.05 0.17 0.25 -0.55 8.42 8.24 2qtnA1 LYS 3 HA 0.01 0.22 0.66 -0.75 4.32 4.45 2qtnA1 LYS 3 HB2 -0.07 -0.01 0.28 -0.04 1.87 2.02 2qtnA1 LYS 3 HB3 -0.07 0.01 0.02 -0.04 1.79 1.70 2qtnA1 LYS 3 HG2 0.16 0.01 0.03 -0.04 1.46 1.63 2qtnA1 LYS 3 HG3 0.00 0.02 0.14 -0.04 1.46 1.59 2qtnA1 LYS 3 HD2 -0.07 0.21 0.14 -0.04 1.69 1.93 2qtnA1 LYS 3 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.55 2qtnA1 LYS 3 HE2 0.05 -0.06 0.03 -0.04 2.99 2.96 2qtnA1 LYS 3 HE3 0.00 0.00 0.06 -0.04 2.99 3.02 2qtnA1 ILE 4 H -0.12 0.46 0.15 -0.55 8.25 8.18 2qtnA1 ILE 4 HA -0.20 0.19 1.14 -0.75 4.18 4.55 2qtnA1 ILE 4 HB -0.72 -0.04 -0.06 -0.04 1.89 1.03 2qtnA1 ILE 4 HG12 -0.28 0.01 -0.18 -0.04 1.49 0.99 2qtnA1 ILE 4 HG13 -0.37 0.07 -0.52 -0.04 1.21 0.35 2qtnA1 ILE 4 HG23 -1.17 0.02 -0.15 -0.04 0.93 -0.42 2qtnA1 ILE 4 HD13 -0.50 -0.01 -0.14 -0.04 0.88 0.19 2qtnA1 GLY 5 H -0.19 0.55 0.37 -0.55 8.43 8.61 2qtnA1 GLY 5 HA2 -0.02 0.24 0.99 -0.51 4.01 4.71 2qtnA1 GLY 5 HA3 -0.10 0.03 0.41 -0.51 4.01 3.84 2qtnA1 ILE 6 H -0.17 0.59 0.37 -0.55 8.25 8.49 2qtnA1 ILE 6 HA -0.16 0.26 1.00 -0.75 4.18 4.53 2qtnA1 ILE 6 HB -0.32 -0.06 0.05 -0.04 1.89 1.51 2qtnA1 ILE 6 HG12 -0.03 -0.01 -0.49 -0.04 1.49 0.91 2qtnA1 ILE 6 HG13 -0.13 -0.02 -0.16 -0.04 1.21 0.87 2qtnA1 ILE 6 HG23 -0.16 -0.02 -0.19 -0.04 0.93 0.52 2qtnA1 ILE 6 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2qtnA1 ILE 7 H -0.24 0.68 0.37 -0.55 8.25 8.51 2qtnA1 ILE 7 HA -0.28 0.21 1.02 -0.75 4.18 4.38 2qtnA1 ILE 7 HB -0.38 -0.01 0.10 -0.04 1.89 1.56 2qtnA1 ILE 7 HG12 -0.14 0.05 -0.04 -0.04 1.49 1.33 2qtnA1 ILE 7 HG13 -0.33 -0.05 -0.36 -0.04 1.21 0.43 2qtnA1 ILE 7 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 2qtnA1 ILE 7 HD13 -0.27 -0.01 -0.09 -0.04 0.88 0.48 2qtnA1 GLY 8 H -0.08 0.19 0.20 -0.55 8.43 8.19 2qtnA1 GLY 8 HA2 0.14 0.46 0.95 -0.51 4.01 5.05 2qtnA1 GLY 8 HA3 0.17 -0.03 0.35 -0.51 4.01 3.99 2qtnA1 GLY 9 H -0.05 0.47 0.29 -0.55 8.43 8.59 2qtnA1 GLY 9 HA2 -0.15 0.02 0.34 -0.51 4.01 3.70 2qtnA1 GLY 9 HA3 -0.60 0.05 0.52 -0.51 4.01 3.47 2qtnA1 THR 10 H -0.15 0.09 0.16 -0.55 8.28 7.83 2qtnA1 THR 10 HA -0.00 0.17 0.58 -0.75 4.39 4.38 2qtnA1 THR 10 HB 0.03 0.12 -0.00 -0.04 4.32 4.43 2qtnA1 THR 10 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 2qtnA1 PHE 11 H -0.26 -0.04 -0.10 -0.55 8.34 7.40 2qtnA1 PHE 11 HA -0.02 -0.02 -0.02 -0.75 4.62 3.81 2qtnA1 PHE 11 HB2 -0.06 0.32 -0.07 -0.04 3.15 3.29 2qtnA1 PHE 11 HB3 -0.12 -0.00 0.11 -0.04 3.06 3.01 2qtnA1 PHE 11 HD2 -0.32 -0.00 -0.22 -0.04 7.28 6.70 2qtnA1 PHE 11 HE2 -0.33 0.03 -0.42 -0.04 7.38 6.63 2qtnA1 PHE 11 HZ 0.01 0.14 -0.24 -0.04 7.32 7.19 2qtnA1 ASP 12 H 0.09 -0.06 -0.35 -0.55 8.40 7.54 2qtnA1 ASP 12 HA 0.19 0.22 0.70 -0.75 4.63 4.99 2qtnA1 ASP 12 HB2 0.10 0.17 -0.23 -0.04 2.71 2.72 2qtnA1 ASP 12 HB3 0.08 -0.12 0.04 -0.04 2.70 2.66 2qtnA1 PRO 13 HA 0.17 0.32 -0.06 -0.51 4.44 4.35 2qtnA1 PRO 13 HB2 0.14 0.20 -0.07 -0.04 2.28 2.51 2qtnA1 PRO 13 HB3 0.28 0.02 -0.03 -0.04 2.02 2.25 2qtnA1 PRO 13 HG2 0.12 -0.02 -0.11 -0.04 2.03 1.98 2qtnA1 PRO 13 HG3 0.10 0.05 -0.06 -0.04 2.03 2.08 2qtnA1 PRO 13 HD2 -0.09 0.04 0.45 -0.04 3.68 4.05 2qtnA1 PRO 13 HD3 -0.48 0.14 -0.04 -0.04 3.65 3.23 2qtnA1 PRO 14 HA 0.26 -0.05 0.45 -0.51 4.44 4.58 2qtnA1 PRO 14 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 2qtnA1 PRO 14 HB3 -0.02 0.08 0.05 -0.04 2.02 2.08 2qtnA1 PRO 14 HG2 -0.04 -0.02 -0.11 -0.04 2.03 1.82 2qtnA1 PRO 14 HG3 -0.11 0.10 -0.37 -0.04 2.03 1.61 2qtnA1 PRO 14 HD2 0.06 0.05 0.09 -0.04 3.68 3.84 2qtnA1 PRO 14 HD3 0.04 0.39 0.10 -0.04 3.65 4.14 2qtnA1 HIS 15 H -0.04 0.09 0.18 -0.55 8.41 8.09 2qtnA1 HIS 15 HA -0.08 0.19 0.73 -0.75 4.63 4.72 2qtnA1 HIS 15 HB2 -0.09 0.16 0.19 -0.04 3.26 3.49 2qtnA1 HIS 15 HB3 -0.03 0.18 -0.30 -0.04 3.20 3.01 2qtnA1 HIS 15 HD2 -0.07 0.17 -0.34 -0.04 6.97 6.69 2qtnA1 HIS 15 HE1 -0.68 0.09 -0.03 -0.04 7.75 7.09 2qtnA1 TYR 16 H 0.17 0.82 0.38 -0.55 8.29 9.10 2qtnA1 TYR 16 HA 0.22 0.05 0.45 -0.75 4.56 4.54 2qtnA1 TYR 16 HB2 0.25 0.25 0.07 -0.04 3.06 3.59 2qtnA1 TYR 16 HB3 0.52 0.00 0.04 -0.04 2.98 3.51 2qtnA1 TYR 16 HD2 0.22 0.02 -0.38 -0.04 7.15 6.98 2qtnA1 TYR 16 HE2 0.14 0.02 -0.25 -0.04 6.85 6.72 2qtnA1 GLY 17 H 0.36 0.10 -0.20 -0.55 8.43 8.14 2qtnA1 GLY 17 HA2 0.21 0.11 0.54 -0.51 4.01 4.35 2qtnA1 GLY 17 HA3 0.02 0.15 0.36 -0.51 4.01 4.03 2qtnA1 HIS 18 H 0.14 0.10 -0.23 -0.55 8.41 7.87 2qtnA1 HIS 18 HA 0.19 0.07 0.34 -0.75 4.63 4.48 2qtnA1 HIS 18 HB2 0.06 0.15 0.14 -0.04 3.26 3.57 2qtnA1 HIS 18 HB3 0.44 0.08 -0.07 -0.04 3.20 3.61 2qtnA1 HIS 18 HD2 0.06 0.07 -0.04 -0.04 6.97 7.01 2qtnA1 HIS 18 HE1 -0.38 -0.01 0.00 -0.04 7.75 7.31 2qtnA1 LEU 19 H 0.30 0.26 -0.11 -0.55 8.37 8.27 2qtnA1 LEU 19 HA 0.20 0.10 0.47 -0.75 4.35 4.36 2qtnA1 LEU 19 HB2 0.30 -0.00 0.12 -0.04 1.64 2.02 2qtnA1 LEU 19 HB3 0.36 0.04 -0.05 -0.04 1.64 1.94 2qtnA1 LEU 19 HG 0.31 0.04 0.01 -0.04 1.64 1.96 2qtnA1 LEU 19 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 2qtnA1 LEU 19 HD23 0.08 0.05 -0.01 -0.04 0.89 0.97 2qtnA1 LEU 20 H 0.33 0.48 -0.13 -0.55 8.37 8.50 2qtnA1 LEU 20 HA 0.22 0.04 0.39 -0.75 4.35 4.26 2qtnA1 LEU 20 HB2 0.29 0.06 0.16 -0.04 1.64 2.11 2qtnA1 LEU 20 HB3 0.28 0.04 0.20 -0.04 1.64 2.11 2qtnA1 LEU 20 HG 0.13 0.03 -0.00 -0.04 1.64 1.76 2qtnA1 LEU 20 HD13 0.15 -0.01 -0.29 -0.04 0.93 0.74 2qtnA1 LEU 20 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 2qtnA1 ILE 21 H 0.21 0.47 -0.16 -0.55 8.25 8.22 2qtnA1 ILE 21 HA 0.13 0.00 0.27 -0.75 4.18 3.83 2qtnA1 ILE 21 HB 0.13 0.08 0.05 -0.04 1.89 2.11 2qtnA1 ILE 21 HG12 0.14 -0.09 -0.00 -0.04 1.49 1.49 2qtnA1 ILE 21 HG13 0.18 0.50 0.19 -0.04 1.21 2.03 2qtnA1 ILE 21 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 2qtnA1 ILE 21 HD13 0.13 -0.04 -0.06 -0.04 0.88 0.87 2qtnA1 ALA 22 H 0.09 0.41 -0.29 -0.55 8.40 8.07 2qtnA1 ALA 22 HA -0.07 -0.00 0.32 -0.75 4.34 3.83 2qtnA1 ALA 22 HB3 -0.46 0.03 0.07 -0.04 1.41 1.00 2qtnA1 ASN 23 H 0.31 0.58 -0.05 -0.55 8.53 8.82 2qtnA1 ASN 23 HA 0.66 0.01 0.36 -0.75 4.76 5.04 2qtnA1 ASN 23 HB2 0.52 0.02 0.11 -0.04 2.88 3.49 2qtnA1 ASN 23 HB3 0.31 0.06 0.12 -0.04 2.79 3.24 2qtnA1 ASN 23 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2qtnA1 ASN 23 HD22 0.13 0.02 -0.15 -0.04 7.74 7.70 2qtnA1 GLU 24 H 0.21 0.68 -0.13 -0.55 8.60 8.82 2qtnA1 GLU 24 HA 0.15 0.01 0.40 -0.75 4.29 4.09 2qtnA1 GLU 24 HB2 0.13 0.06 0.08 -0.04 2.09 2.31 2qtnA1 GLU 24 HB3 0.09 -0.02 -0.08 -0.04 1.99 1.94 2qtnA1 GLU 24 HG2 0.11 0.07 0.03 -0.04 2.34 2.51 2qtnA1 GLU 24 HG3 0.09 -0.10 -0.07 -0.04 2.34 2.22 2qtnA1 VAL 25 H 0.15 0.61 -0.15 -0.55 8.24 8.30 2qtnA1 VAL 25 HA 0.07 0.01 0.48 -0.75 4.13 3.94 2qtnA1 VAL 25 HB 0.06 0.09 0.07 -0.04 2.12 2.31 2qtnA1 VAL 25 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2qtnA1 VAL 25 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 2qtnA1 TYR 26 H 0.29 0.80 0.00 -0.55 8.29 8.83 2qtnA1 TYR 26 HA 0.01 -0.03 0.30 -0.75 4.56 4.09 2qtnA1 TYR 26 HB2 0.24 -0.04 -0.04 -0.04 3.06 3.18 2qtnA1 TYR 26 HB3 0.27 0.07 0.16 -0.04 2.98 3.45 2qtnA1 TYR 26 HD2 0.02 -0.06 -0.14 -0.04 7.15 6.93 2qtnA1 TYR 26 HE2 -0.21 0.07 -0.14 -0.04 6.85 6.53 2qtnA1 HIS 27 H 0.31 0.48 -0.29 -0.55 8.41 8.36 2qtnA1 HIS 27 HA -0.30 0.06 0.53 -0.75 4.63 4.17 2qtnA1 HIS 27 HB2 0.04 0.09 0.16 -0.04 3.26 3.51 2qtnA1 HIS 27 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.06 2qtnA1 HIS 27 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.88 2qtnA1 HIS 27 HE1 0.31 -0.07 -0.01 -0.04 7.75 7.94 2qtnA1 ALA 28 H 0.11 0.62 0.08 -0.55 8.40 8.67 2qtnA1 ALA 28 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 2qtnA1 ALA 28 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 2qtnA1 LEU 29 H -0.05 0.55 -0.32 -0.55 8.37 8.01 2qtnA1 LEU 29 HA -0.06 0.16 0.87 -0.75 4.35 4.56 2qtnA1 LEU 29 HB2 -0.19 0.03 -0.10 -0.04 1.64 1.34 2qtnA1 LEU 29 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.47 2qtnA1 LEU 29 HG -0.03 -0.03 -0.11 -0.04 1.64 1.42 2qtnA1 LEU 29 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 2qtnA1 LEU 29 HD23 -0.01 0.03 -0.30 -0.04 0.89 0.57 2qtnA1 ASN 30 H -0.13 0.40 -0.34 -0.55 8.53 7.90 2qtnA1 ASN 30 HA -0.30 0.07 0.47 -0.75 4.76 4.24 2qtnA1 ASN 30 HB2 -0.10 0.06 -0.03 -0.04 2.88 2.76 2qtnA1 ASN 30 HB3 -0.13 -0.07 0.15 -0.04 2.79 2.70 2qtnA1 ASN 30 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 2qtnA1 ASN 30 HD22 -0.06 -0.01 -0.11 -0.04 7.74 7.52 2qtnA1 LEU 31 H -0.21 0.49 0.16 -0.55 8.37 8.26 2qtnA1 LEU 31 HA -0.09 0.16 0.70 -0.75 4.35 4.36 2qtnA1 LEU 31 HB2 0.21 -0.09 -0.02 -0.04 1.64 1.70 2qtnA1 LEU 31 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 2qtnA1 LEU 31 HG -0.12 0.07 -0.24 -0.04 1.64 1.31 2qtnA1 LEU 31 HD13 -0.05 -0.06 -0.19 -0.04 0.93 0.59 2qtnA1 LEU 31 HD23 -0.45 0.02 -0.30 -0.04 0.89 0.12 2qtnA1 GLU 32 H -0.00 0.51 0.33 -0.55 8.60 8.89 2qtnA1 GLU 32 HA 0.12 0.11 0.64 -0.75 4.29 4.40 2qtnA1 GLU 32 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2qtnA1 GLU 32 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 2qtnA1 GLU 32 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2qtnA1 GLU 32 HG3 -0.03 0.04 0.12 -0.04 2.34 2.44 2qtnA1 GLU 33 H 0.05 0.21 0.20 -0.55 8.60 8.51 2qtnA1 GLU 33 HA 0.13 0.20 0.60 -0.75 4.29 4.47 2qtnA1 GLU 33 HB2 0.13 -0.10 -0.13 -0.04 2.09 1.95 2qtnA1 GLU 33 HB3 0.32 0.07 0.05 -0.04 1.99 2.39 2qtnA1 GLU 33 HG2 0.20 0.05 0.00 -0.04 2.34 2.55 2qtnA1 GLU 33 HG3 0.15 -0.05 -0.77 -0.04 2.34 1.63 2qtnA1 VAL 34 H 0.23 0.73 0.36 -0.55 8.24 9.01 2qtnA1 VAL 34 HA -0.14 0.10 0.91 -0.75 4.13 4.23 2qtnA1 VAL 34 HB -0.19 0.00 0.06 -0.04 2.12 1.95 2qtnA1 VAL 34 HG13 -0.54 -0.04 -0.18 -0.04 0.97 0.18 2qtnA1 VAL 34 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 2qtnA1 TRP 35 H -0.11 0.68 0.27 -0.55 7.97 8.26 2qtnA1 TRP 35 HA -0.03 0.39 1.21 -0.75 4.62 5.43 2qtnA1 TRP 35 HB2 -0.06 -0.03 0.12 -0.04 3.23 3.23 2qtnA1 TRP 35 HB3 -0.03 -0.06 -0.09 -0.04 3.23 3.00 2qtnA1 TRP 35 HD1 0.01 0.14 -0.62 -0.04 7.22 6.71 2qtnA1 TRP 35 HE1 -0.00 0.03 -0.19 -0.04 10.20 10.00 2qtnA1 TRP 35 HE3 -0.02 -0.08 -0.11 -0.04 7.59 7.33 2qtnA1 TRP 35 HZ2 -0.15 0.03 -0.11 -0.04 7.44 7.16 2qtnA1 TRP 35 HZ3 -0.16 -0.02 -0.09 -0.04 7.13 6.82 2qtnA1 TRP 35 HH2 -1.03 0.04 -0.10 -0.04 7.19 6.07 2qtnA1 PHE 36 H 0.30 0.64 0.34 -0.55 8.34 9.06 2qtnA1 PHE 36 HA 0.02 0.19 0.93 -0.75 4.62 5.01 2qtnA1 PHE 36 HB2 -0.36 -0.01 0.09 -0.04 3.15 2.83 2qtnA1 PHE 36 HB3 -0.88 -0.02 -0.05 -0.04 3.06 2.08 2qtnA1 PHE 36 HD2 -0.14 0.05 -0.12 -0.04 7.28 7.02 2qtnA1 PHE 36 HE2 -0.29 -0.02 -0.16 -0.04 7.38 6.86 2qtnA1 PHE 36 HZ -0.80 -0.01 -0.12 -0.04 7.32 6.35 2qtnA1 LEU 37 H 0.19 0.69 0.30 -0.55 8.37 9.00 2qtnA1 LEU 37 HA 0.12 0.30 0.82 -0.75 4.35 4.84 2qtnA1 LEU 37 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 2qtnA1 LEU 37 HB3 0.16 -0.12 0.13 -0.04 1.64 1.77 2qtnA1 LEU 37 HG 0.13 0.00 -0.09 -0.04 1.64 1.64 2qtnA1 LEU 37 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.94 2qtnA1 LEU 37 HD23 0.08 0.06 -0.10 -0.04 0.89 0.90 2qtnA1 PRO 38 HA 0.38 0.26 0.70 -0.51 4.44 5.27 2qtnA1 PRO 38 HB2 0.13 0.12 -0.02 -0.04 2.28 2.48 2qtnA1 PRO 38 HB3 0.27 -0.02 -0.05 -0.04 2.02 2.18 2qtnA1 PRO 38 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 2qtnA1 PRO 38 HG3 -0.02 -0.00 0.01 -0.04 2.03 1.97 2qtnA1 PRO 38 HD2 0.04 0.45 0.45 -0.04 3.68 4.58 2qtnA1 PRO 38 HD3 -0.02 0.19 -0.00 -0.04 3.65 3.78 2qtnA1 ASN 39 H 0.07 0.40 0.24 -0.55 8.53 8.70 2qtnA1 ASN 39 HA 0.02 0.01 0.42 -0.75 4.76 4.46 2qtnA1 ASN 39 HB2 -0.01 -0.01 -0.13 -0.04 2.88 2.69 2qtnA1 ASN 39 HB3 -0.03 0.06 0.00 -0.04 2.79 2.78 2qtnA1 ASN 39 HD21 -0.04 -0.12 -0.15 -0.04 7.03 6.68 2qtnA1 ASN 39 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.60 2qtnA1 GLN 40 H -0.02 0.04 0.07 -0.55 8.47 8.01 2qtnA1 GLN 40 HA -0.01 0.08 0.50 -0.75 4.36 4.17 2qtnA1 GLN 40 HB2 -0.02 0.17 -0.12 -0.04 2.15 2.14 2qtnA1 GLN 40 HB3 -0.04 -0.16 -0.31 -0.04 2.02 1.48 2qtnA1 GLN 40 HG2 -0.03 0.38 -0.27 -0.04 2.40 2.45 2qtnA1 GLN 40 HG3 -0.03 0.06 -0.37 -0.04 2.39 2.01 2qtnA1 GLN 40 HE21 -0.02 -0.13 0.04 -0.04 6.97 6.83 2qtnA1 GLN 40 HE22 -0.02 0.32 -0.00 -0.04 7.69 7.95 2qtnA1 ILE 41 H -0.02 0.11 0.09 -0.55 8.25 7.88 2qtnA1 ILE 41 HA -0.04 0.09 0.65 -0.75 4.18 4.12 2qtnA1 ILE 41 HB -0.06 0.05 0.09 -0.04 1.89 1.94 2qtnA1 ILE 41 HG12 -0.03 -0.12 0.08 -0.04 1.49 1.38 2qtnA1 ILE 41 HG13 -0.05 0.14 -0.33 -0.04 1.21 0.92 2qtnA1 ILE 41 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2qtnA1 ILE 41 HD13 -0.04 0.07 0.05 -0.04 0.88 0.92 2qtnA1 PRO 42 HA -0.03 0.12 0.52 -0.51 4.44 4.53 2qtnA1 PRO 42 HB2 -0.32 -0.05 0.04 -0.04 2.28 1.91 2qtnA1 PRO 42 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 2qtnA1 PRO 42 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 2qtnA1 PRO 42 HG3 -0.04 0.05 0.10 -0.04 2.03 2.10 2qtnA1 PRO 42 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 2qtnA1 PRO 42 HD3 -0.06 0.15 0.23 -0.04 3.65 3.93 2qtnA1 PRO 43 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2qtnA1 PRO 43 HB2 0.06 -0.07 0.08 -0.04 2.28 2.30 2qtnA1 PRO 43 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2qtnA1 PRO 43 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 2qtnA1 PRO 43 HG3 -0.00 0.48 0.13 -0.04 2.03 2.60 2qtnA1 PRO 43 HD2 0.06 -0.01 0.21 -0.04 3.68 3.90 2qtnA1 PRO 43 HD3 -0.01 0.15 0.32 -0.04 3.65 4.07 2qtnA1 HIS 44 H 0.13 0.07 -0.27 -0.55 8.41 7.80 2qtnA1 HIS 44 HA -0.01 0.14 0.45 -0.75 4.63 4.45 2qtnA1 HIS 44 HB2 -0.01 -0.00 0.15 -0.04 3.26 3.37 2qtnA1 HIS 44 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 2qtnA1 HIS 44 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 2qtnA1 HIS 44 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2qtnA1 LYS 45 H -0.20 0.55 -0.63 -0.55 8.42 7.58 2qtnA1 LYS 45 HA -0.11 0.09 0.89 -0.75 4.32 4.43 2qtnA1 LYS 45 HB2 -0.22 0.11 0.12 -0.04 1.87 1.83 2qtnA1 LYS 45 HB3 -0.12 -0.05 0.07 -0.04 1.79 1.65 2qtnA1 LYS 45 HG2 -0.23 0.06 -0.12 -0.04 1.46 1.13 2qtnA1 LYS 45 HG3 -0.98 -0.09 -0.36 -0.04 1.46 -0.02 2qtnA1 LYS 45 HD2 -0.19 0.00 -0.00 -0.04 1.69 1.46 2qtnA1 LYS 45 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 2qtnA1 LYS 45 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2qtnA1 LYS 45 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2qtnA1 GLN 46 H -0.04 0.15 -0.13 -0.55 8.47 7.91 2qtnA1 GLN 46 HA -0.03 0.22 0.73 -0.75 4.36 4.53 2qtnA1 GLN 46 HB2 -0.02 -0.04 0.21 -0.04 2.15 2.26 2qtnA1 GLN 46 HB3 -0.03 0.08 -0.05 -0.04 2.02 1.98 2qtnA1 GLN 46 HG2 -0.02 -0.08 -0.06 -0.04 2.40 2.20 2qtnA1 GLN 46 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2qtnA1 GLN 46 HE21 -0.00 -0.05 0.05 -0.04 6.97 6.92 2qtnA1 GLN 46 HE22 0.00 -0.11 0.01 -0.04 7.69 7.56 2qtnA1 GLY 47 H -0.02 0.07 -0.18 -0.55 8.43 7.75 2qtnA1 GLY 47 HA2 -0.02 0.22 0.63 -0.51 4.01 4.33 2qtnA1 GLY 47 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 2qtnA1 ARG 48 H -0.00 0.12 0.11 -0.55 8.46 8.13 2qtnA1 ARG 48 HA -0.00 0.06 0.35 -0.75 4.34 4.00 2qtnA1 ARG 48 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 2qtnA1 ARG 48 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.67 2qtnA1 ARG 48 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 2qtnA1 ARG 48 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2qtnA1 ARG 48 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 2qtnA1 ARG 48 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 2qtnA1 ASP 49 H 0.00 0.03 0.08 -0.55 8.40 7.97 2qtnA1 ASP 49 HA -0.02 0.21 0.72 -0.75 4.63 4.78 2qtnA1 ASP 49 HB2 0.00 0.04 -0.15 -0.04 2.71 2.56 2qtnA1 ASP 49 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 2qtnA1 ILE 50 H -0.01 0.58 0.05 -0.55 8.25 8.31 2qtnA1 ILE 50 HA 0.03 0.11 0.95 -0.75 4.18 4.51 2qtnA1 ILE 50 HB -0.00 -0.04 -0.00 -0.04 1.89 1.81 2qtnA1 ILE 50 HG12 -0.01 0.19 -0.41 -0.04 1.49 1.21 2qtnA1 ILE 50 HG13 0.01 -0.09 -0.01 -0.04 1.21 1.08 2qtnA1 ILE 50 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.68 2qtnA1 ILE 50 HD13 -0.04 0.04 0.00 -0.04 0.88 0.84 2qtnA1 THR 51 H 0.03 0.09 0.11 -0.55 8.28 7.97 2qtnA1 THR 51 HA -0.06 0.01 0.37 -0.75 4.39 3.96 2qtnA1 THR 51 HB 0.06 0.01 0.04 -0.04 4.32 4.39 2qtnA1 THR 51 HG23 -0.00 0.07 -0.07 -0.04 1.22 1.17 2qtnA1 SER 52 H -0.02 0.02 0.20 -0.55 8.46 8.11 2qtnA1 SER 52 HA -0.02 0.29 0.66 -0.75 4.49 4.67 2qtnA1 SER 52 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.05 2qtnA1 SER 52 HB3 -0.02 0.20 0.15 -0.04 3.93 4.21 2qtnA1 VAL 53 H -0.01 0.26 0.19 -0.55 8.24 8.13 2qtnA1 VAL 53 HA 0.00 0.14 0.38 -0.75 4.13 3.90 2qtnA1 VAL 53 HB -0.01 0.06 0.16 -0.04 2.12 2.29 2qtnA1 VAL 53 HG13 -0.02 0.01 0.00 -0.04 0.97 0.93 2qtnA1 VAL 53 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2qtnA1 GLU 54 H -0.01 0.03 -0.32 -0.55 8.60 7.74 2qtnA1 GLU 54 HA -0.02 0.12 0.37 -0.75 4.29 4.00 2qtnA1 GLU 54 HB2 -0.00 -0.08 0.10 -0.04 2.09 2.07 2qtnA1 GLU 54 HB3 -0.00 0.06 0.02 -0.04 1.99 2.02 2qtnA1 GLU 54 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2qtnA1 GLU 54 HG3 -0.01 -0.10 0.09 -0.04 2.34 2.27 2qtnA1 SER 55 H 0.01 0.07 -0.06 -0.55 8.46 7.93 2qtnA1 SER 55 HA 0.09 0.04 0.35 -0.75 4.49 4.22 2qtnA1 SER 55 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2qtnA1 SER 55 HB3 0.12 0.03 0.05 -0.04 3.93 4.09 2qtnA1 ARG 56 H -0.00 0.35 -0.49 -0.55 8.46 7.76 2qtnA1 ARG 56 HA -0.00 0.04 0.49 -0.75 4.34 4.11 2qtnA1 ARG 56 HB2 0.01 0.09 0.09 -0.04 1.90 2.05 2qtnA1 ARG 56 HB3 0.04 0.08 0.01 -0.04 1.80 1.88 2qtnA1 ARG 56 HG2 0.08 -0.02 -0.06 -0.04 1.67 1.63 2qtnA1 ARG 56 HG3 0.04 -0.04 -0.09 -0.04 1.67 1.53 2qtnA1 ARG 56 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 2qtnA1 ARG 56 HD3 0.07 0.14 -0.10 -0.04 3.22 3.29 2qtnA1 LEU 57 H -0.06 0.50 -0.04 -0.55 8.37 8.22 2qtnA1 LEU 57 HA -0.13 0.05 0.49 -0.75 4.35 4.01 2qtnA1 LEU 57 HB2 -0.07 0.09 0.17 -0.04 1.64 1.79 2qtnA1 LEU 57 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 2qtnA1 LEU 57 HG -0.05 0.11 0.10 -0.04 1.64 1.76 2qtnA1 LEU 57 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2qtnA1 LEU 57 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 2qtnA1 GLN 58 H -0.14 0.45 -0.09 -0.55 8.47 8.15 2qtnA1 GLN 58 HA -0.17 0.05 0.44 -0.75 4.36 3.93 2qtnA1 GLN 58 HB2 -0.11 0.05 0.09 -0.04 2.15 2.13 2qtnA1 GLN 58 HB3 -0.45 0.06 0.07 -0.04 2.02 1.66 2qtnA1 GLN 58 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 2qtnA1 GLN 58 HG3 -0.28 -0.04 -0.06 -0.04 2.39 1.98 2qtnA1 GLN 58 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2qtnA1 GLN 58 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2qtnA1 MET 59 H -0.34 0.47 -0.21 -0.55 8.47 7.85 2qtnA1 MET 59 HA -0.38 -0.02 0.41 -0.75 4.52 3.77 2qtnA1 MET 59 HB2 -0.13 0.21 0.22 -0.04 2.15 2.41 2qtnA1 MET 59 HB3 -0.10 -0.07 0.03 -0.04 2.03 1.85 2qtnA1 MET 59 HG2 -0.21 -0.06 0.06 -0.04 2.63 2.38 2qtnA1 MET 59 HG3 -0.47 0.13 0.11 -0.04 2.56 2.29 2qtnA1 MET 59 HE3 0.15 0.01 -0.01 -0.04 2.10 2.21 2qtnA1 LEU 60 H -0.20 0.59 -0.12 -0.55 8.37 8.10 2qtnA1 LEU 60 HA -0.30 -0.06 0.43 -0.75 4.35 3.67 2qtnA1 LEU 60 HB2 -0.28 0.14 0.15 -0.04 1.64 1.61 2qtnA1 LEU 60 HB3 -0.26 0.10 0.12 -0.04 1.64 1.55 2qtnA1 LEU 60 HG -0.49 -0.01 -0.10 -0.04 1.64 1.00 2qtnA1 LEU 60 HD13 -0.96 -0.03 -0.03 -0.04 0.93 -0.13 2qtnA1 LEU 60 HD23 -0.49 0.01 -0.07 -0.04 0.89 0.30 2qtnA1 GLU 61 H -0.20 0.48 -0.40 -0.55 8.60 7.94 2qtnA1 GLU 61 HA -0.16 0.02 0.42 -0.75 4.29 3.82 2qtnA1 GLU 61 HB2 -0.15 0.18 0.27 -0.04 2.09 2.34 2qtnA1 GLU 61 HB3 -0.11 -0.07 -0.02 -0.04 1.99 1.75 2qtnA1 GLU 61 HG2 -0.13 0.09 0.02 -0.04 2.34 2.28 2qtnA1 GLU 61 HG3 -0.10 -0.06 -0.01 -0.04 2.34 2.13 2qtnA1 LEU 62 H -0.18 0.62 -0.04 -0.55 8.37 8.23 2qtnA1 LEU 62 HA -0.08 0.00 0.40 -0.75 4.35 3.91 2qtnA1 LEU 62 HB2 -0.15 0.17 0.14 -0.04 1.64 1.77 2qtnA1 LEU 62 HB3 -0.07 -0.19 -0.12 -0.04 1.64 1.21 2qtnA1 LEU 62 HG -0.20 0.26 0.03 -0.04 1.64 1.68 2qtnA1 LEU 62 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2qtnA1 LEU 62 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.76 2qtnA1 ALA 63 H -0.16 0.60 -0.17 -0.55 8.40 8.13 2qtnA1 ALA 63 HA -0.09 -0.08 0.29 -0.75 4.34 3.70 2qtnA1 ALA 63 HB3 -0.19 -0.01 0.02 -0.04 1.41 1.19 2qtnA1 THR 64 H -0.16 0.32 -0.58 -0.55 8.28 7.31 2qtnA1 THR 64 HA -0.03 0.18 1.12 -0.75 4.39 4.90 2qtnA1 THR 64 HB -0.06 0.13 -0.02 -0.04 4.32 4.33 2qtnA1 THR 64 HG23 -0.58 -0.06 -0.24 -0.04 1.22 0.31 2qtnA1 GLU 65 H -0.07 0.48 0.09 -0.55 8.60 8.55 2qtnA1 GLU 65 HA -0.04 0.06 0.40 -0.75 4.29 3.95 2qtnA1 GLU 65 HB2 -0.03 -0.15 0.17 -0.04 2.09 2.04 2qtnA1 GLU 65 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.91 2qtnA1 GLU 65 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.22 2qtnA1 GLU 65 HG3 -0.07 0.61 0.21 -0.04 2.34 3.05 2qtnA1 ALA 66 H -0.01 0.10 -0.10 -0.55 8.40 7.84 2qtnA1 ALA 66 HA -0.01 0.05 0.33 -0.75 4.34 3.95 2qtnA1 ALA 66 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2qtnA1 GLU 67 H -0.04 0.67 -0.91 -0.55 8.60 7.77 2qtnA1 GLU 67 HA -0.09 0.07 1.00 -0.75 4.29 4.51 2qtnA1 GLU 67 HB2 -0.20 0.15 0.22 -0.04 2.09 2.22 2qtnA1 GLU 67 HB3 -1.23 -0.10 0.04 -0.04 1.99 0.67 2qtnA1 GLU 67 HG2 -0.02 -0.02 -0.24 -0.04 2.34 2.02 2qtnA1 GLU 67 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 2qtnA1 GLU 68 H 0.06 0.15 0.11 -0.55 8.60 8.37 2qtnA1 GLU 68 HA 0.02 0.15 0.44 -0.75 4.29 4.15 2qtnA1 GLU 68 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 2qtnA1 GLU 68 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 2qtnA1 GLU 68 HG2 0.05 0.04 -0.04 -0.04 2.34 2.34 2qtnA1 GLU 68 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 2qtnA1 HIS 69 H 0.51 -0.01 -0.19 -0.55 8.41 8.17 2qtnA1 HIS 69 HA -0.00 0.20 0.63 -0.75 4.63 4.70 2qtnA1 HIS 69 HB2 -0.42 0.01 0.15 -0.04 3.26 2.97 2qtnA1 HIS 69 HB3 -0.20 0.06 0.09 -0.04 3.20 3.10 2qtnA1 HIS 69 HD2 -1.90 0.02 -0.10 -0.04 6.97 4.94 2qtnA1 HIS 69 HE1 -0.38 0.02 0.05 -0.04 7.75 7.39 2qtnA1 PHE 70 H -0.03 0.53 -0.47 -0.55 8.34 7.81 2qtnA1 PHE 70 HA 0.11 0.25 1.05 -0.75 4.62 5.28 2qtnA1 PHE 70 HB2 -0.10 0.15 0.17 -0.04 3.15 3.34 2qtnA1 PHE 70 HB3 0.21 -0.06 -0.02 -0.04 3.06 3.15 2qtnA1 PHE 70 HD2 -0.15 0.19 -0.21 -0.04 7.28 7.06 2qtnA1 PHE 70 HE2 -0.11 0.01 -0.12 -0.04 7.38 7.12 2qtnA1 PHE 70 HZ 0.07 -0.05 -0.08 -0.04 7.32 7.22 2qtnA1 SER 71 H 0.37 0.52 0.35 -0.55 8.46 9.16 2qtnA1 SER 71 HA 0.03 0.17 0.76 -0.75 4.49 4.70 2qtnA1 SER 71 HB2 -0.13 -0.04 0.08 -0.04 3.95 3.82 2qtnA1 SER 71 HB3 0.02 0.16 -0.19 -0.04 3.93 3.88 2qtnA1 ILE 72 H -0.10 0.17 0.14 -0.55 8.25 7.91 2qtnA1 ILE 72 HA -0.02 0.10 0.81 -0.75 4.18 4.31 2qtnA1 ILE 72 HB -0.13 -0.03 0.10 -0.04 1.89 1.79 2qtnA1 ILE 72 HG12 -0.22 0.02 -0.08 -0.04 1.49 1.17 2qtnA1 ILE 72 HG13 -0.13 -0.03 -0.01 -0.04 1.21 1.00 2qtnA1 ILE 72 HG23 -0.12 0.01 -0.15 -0.04 0.93 0.63 2qtnA1 ILE 72 HD13 -0.17 0.00 -0.12 -0.04 0.88 0.55 2qtnA1 CYS 73 H -0.02 0.61 0.21 -0.55 8.50 8.75 2qtnA1 CYS 73 HA -0.22 0.14 0.83 -0.75 4.58 4.57 2qtnA1 CYS 73 HB2 0.02 0.06 -0.10 -0.04 2.97 2.91 2qtnA1 CYS 73 HB3 0.10 -0.01 -0.04 -0.04 2.97 2.98 2qtnA1 LEU 74 H -0.07 0.22 0.09 -0.55 8.37 8.06 2qtnA1 LEU 74 HA -0.01 0.25 0.86 -0.75 4.35 4.69 2qtnA1 LEU 74 HB2 -0.04 0.04 0.00 -0.04 1.64 1.61 2qtnA1 LEU 74 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.66 2qtnA1 LEU 74 HG -0.08 0.01 -0.23 -0.04 1.64 1.30 2qtnA1 LEU 74 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.80 2qtnA1 LEU 74 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 2qtnA1 GLU 75 H 0.01 0.10 -0.19 -0.55 8.60 7.98 2qtnA1 GLU 75 HA 0.02 0.10 0.31 -0.75 4.29 3.96 2qtnA1 GLU 75 HB2 0.07 0.02 0.05 -0.04 2.09 2.18 2qtnA1 GLU 75 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.95 2qtnA1 GLU 75 HG2 0.04 0.08 -0.05 -0.04 2.34 2.37 2qtnA1 GLU 75 HG3 0.02 -0.00 -0.23 -0.04 2.34 2.09 2qtnA1 GLU 76 H 0.03 0.14 -0.29 -0.55 8.60 7.93 2qtnA1 GLU 76 HA 0.00 0.12 0.47 -0.75 4.29 4.13 2qtnA1 GLU 76 HB2 0.03 -0.07 -0.01 -0.04 2.09 2.00 2qtnA1 GLU 76 HB3 0.03 0.29 0.00 -0.04 1.99 2.27 2qtnA1 GLU 76 HG2 -0.02 0.02 0.01 -0.04 2.34 2.32 2qtnA1 GLU 76 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 2qtnA1 LEU 77 H 0.00 0.18 -0.34 -0.55 8.37 7.67 2qtnA1 LEU 77 HA -0.01 0.11 0.46 -0.75 4.35 4.16 2qtnA1 LEU 77 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 2qtnA1 LEU 77 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.63 2qtnA1 LEU 77 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 2qtnA1 LEU 77 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2qtnA1 LEU 77 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 2qtnA1 SER 78 H -0.00 0.29 -0.61 -0.55 8.46 7.59 2qtnA1 SER 78 HA -0.01 0.09 0.56 -0.75 4.49 4.38 2qtnA1 SER 78 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 2qtnA1 SER 78 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 2qtnA1 ARG 79 H -0.01 0.35 -0.63 -0.55 8.46 7.62 2qtnA1 ARG 79 HA -0.01 0.08 0.78 -0.75 4.34 4.43 2qtnA1 ARG 79 HB2 -0.02 0.19 0.04 -0.04 1.90 2.06 2qtnA1 ARG 79 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.65 2qtnA1 ARG 79 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2qtnA1 ARG 79 HG3 -0.01 0.08 -0.49 -0.04 1.67 1.22 2qtnA1 ARG 79 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.17 2qtnA1 ARG 79 HD3 -0.01 -0.08 -0.07 -0.04 3.22 3.02 2qtnA1 LYS 80 H -0.01 0.11 0.10 -0.55 8.42 8.07 2qtnA1 LYS 80 HA -0.01 0.06 0.29 -0.75 4.32 3.90 2qtnA1 LYS 80 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 2qtnA1 LYS 80 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2qtnA1 LYS 80 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 2qtnA1 LYS 80 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 2qtnA1 LYS 80 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 2qtnA1 LYS 80 HD3 -0.01 0.06 0.12 -0.04 1.68 1.80 2qtnA1 LYS 80 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2qtnA1 LYS 80 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2qtnA1 GLY 81 H -0.03 0.07 -0.42 -0.55 8.43 7.49 2qtnA1 GLY 81 HA2 -0.04 0.30 0.64 -0.51 4.01 4.40 2qtnA1 GLY 81 HA3 -0.04 -0.06 0.23 -0.51 4.01 3.63 2qtnA1 PRO 82 HA -0.10 -0.03 0.41 -0.51 4.44 4.21 2qtnA1 PRO 82 HB2 -0.17 -0.05 0.01 -0.04 2.28 2.03 2qtnA1 PRO 82 HB3 -0.14 -0.01 0.05 -0.04 2.02 1.88 2qtnA1 PRO 82 HG2 -0.07 -0.04 0.01 -0.04 2.03 1.89 2qtnA1 PRO 82 HG3 -0.07 0.42 -0.05 -0.04 2.03 2.29 2qtnA1 PRO 82 HD2 -0.06 0.03 0.10 -0.04 3.68 3.72 2qtnA1 PRO 82 HD3 -0.05 0.28 -0.21 -0.04 3.65 3.63 2qtnA1 SER 83 H -0.14 0.20 0.22 -0.55 8.46 8.20 2qtnA1 SER 83 HA -0.32 0.13 0.78 -0.75 4.49 4.33 2qtnA1 SER 83 HB2 -0.07 -0.04 0.08 -0.04 3.95 3.88 2qtnA1 SER 83 HB3 -0.08 0.19 -0.14 -0.04 3.93 3.86 2qtnA1 TYR 84 H -0.24 0.15 0.12 -0.55 8.29 7.77 2qtnA1 TYR 84 HA -0.12 0.13 0.47 -0.75 4.56 4.29 2qtnA1 TYR 84 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.04 2qtnA1 TYR 84 HB3 0.07 -0.03 0.14 -0.04 2.98 3.11 2qtnA1 TYR 84 HD2 -0.35 -0.01 0.07 -0.04 7.15 6.81 2qtnA1 TYR 84 HE2 -0.25 0.05 0.01 -0.04 6.85 6.62 2qtnA1 THR 85 H -0.01 0.18 0.18 -0.55 8.28 8.09 2qtnA1 THR 85 HA 0.00 0.11 0.38 -0.75 4.39 4.13 2qtnA1 THR 85 HB -0.05 0.00 0.08 -0.04 4.32 4.31 2qtnA1 THR 85 HG23 -0.42 0.03 -0.10 -0.04 1.22 0.69 2qtnA1 TYR 86 H 0.32 0.11 -0.19 -0.55 8.29 7.99 2qtnA1 TYR 86 HA 0.07 0.11 0.31 -0.75 4.56 4.30 2qtnA1 TYR 86 HB2 0.12 0.18 0.04 -0.04 3.06 3.36 2qtnA1 TYR 86 HB3 0.34 -0.10 -0.01 -0.04 2.98 3.17 2qtnA1 TYR 86 HD2 0.14 -0.02 -0.16 -0.04 7.15 7.07 2qtnA1 TYR 86 HE2 0.03 0.05 -0.20 -0.04 6.85 6.69 2qtnA1 ASP 87 H 0.31 0.07 -0.32 -0.55 8.40 7.91 2qtnA1 ASP 87 HA 0.01 0.08 0.38 -0.75 4.63 4.35 2qtnA1 ASP 87 HB2 0.11 0.10 0.05 -0.04 2.71 2.94 2qtnA1 ASP 87 HB3 0.08 0.05 -0.01 -0.04 2.70 2.79 2qtnA1 THR 88 H 0.02 0.38 -0.25 -0.55 8.28 7.88 2qtnA1 THR 88 HA -0.01 0.10 0.40 -0.75 4.39 4.12 2qtnA1 THR 88 HB 0.03 0.03 0.04 -0.04 4.32 4.37 2qtnA1 THR 88 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.03 2qtnA1 MET 89 H -0.08 0.74 -0.05 -0.55 8.47 8.53 2qtnA1 MET 89 HA -0.18 0.04 0.46 -0.75 4.52 4.09 2qtnA1 MET 89 HB2 -0.14 0.06 0.06 -0.04 2.15 2.08 2qtnA1 MET 89 HB3 -0.13 0.05 -0.06 -0.04 2.03 1.85 2qtnA1 MET 89 HG2 -0.03 0.04 -0.01 -0.04 2.63 2.59 2qtnA1 MET 89 HG3 -0.07 -0.03 -0.10 -0.04 2.56 2.32 2qtnA1 MET 89 HE3 -0.07 -0.02 -0.25 -0.04 2.10 1.72 2qtnA1 LEU 90 H -0.27 0.51 -0.21 -0.55 8.37 7.86 2qtnA1 LEU 90 HA -0.16 0.08 0.38 -0.75 4.35 3.88 2qtnA1 LEU 90 HB2 -0.57 0.25 0.16 -0.04 1.64 1.44 2qtnA1 LEU 90 HB3 -0.15 0.03 -0.01 -0.04 1.64 1.46 2qtnA1 LEU 90 HG -0.36 -0.02 -0.02 -0.04 1.64 1.20 2qtnA1 LEU 90 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 2qtnA1 LEU 90 HD23 -0.04 0.01 0.01 -0.04 0.89 0.82 2qtnA1 GLN 91 H -0.07 0.31 -0.38 -0.55 8.47 7.79 2qtnA1 GLN 91 HA 0.00 0.06 0.45 -0.75 4.36 4.11 2qtnA1 GLN 91 HB2 -0.01 0.15 0.16 -0.04 2.15 2.41 2qtnA1 GLN 91 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.92 2qtnA1 GLN 91 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 2qtnA1 GLN 91 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2qtnA1 GLN 91 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2qtnA1 GLN 91 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2qtnA1 LEU 92 H -0.04 0.38 -0.19 -0.55 8.37 7.97 2qtnA1 LEU 92 HA 0.22 0.01 0.48 -0.75 4.35 4.30 2qtnA1 LEU 92 HB2 -0.30 0.05 0.11 -0.04 1.64 1.46 2qtnA1 LEU 92 HB3 -0.19 0.01 -0.05 -0.04 1.64 1.36 2qtnA1 LEU 92 HG 0.01 0.14 0.01 -0.04 1.64 1.75 2qtnA1 LEU 92 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2qtnA1 LEU 92 HD23 0.30 -0.03 -0.05 -0.04 0.89 1.07 2qtnA1 THR 93 H 0.01 0.76 -0.11 -0.55 8.28 8.39 2qtnA1 THR 93 HA 0.35 0.10 0.31 -0.75 4.39 4.39 2qtnA1 THR 93 HB 0.02 0.05 0.13 -0.04 4.32 4.49 2qtnA1 THR 93 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.19 2qtnA1 LYS 94 H 0.07 0.20 -0.63 -0.55 8.42 7.50 2qtnA1 LYS 94 HA 0.05 0.09 0.55 -0.75 4.32 4.26 2qtnA1 LYS 94 HB2 0.03 0.09 0.14 -0.04 1.87 2.08 2qtnA1 LYS 94 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 2qtnA1 LYS 94 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 2qtnA1 LYS 94 HG3 0.02 0.11 -0.00 -0.04 1.46 1.55 2qtnA1 LYS 94 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2qtnA1 LYS 94 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2qtnA1 LYS 94 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2qtnA1 LYS 94 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2qtnA1 LYS 95 H 0.06 0.43 0.06 -0.55 8.42 8.41 2qtnA1 LYS 95 HA -0.11 -0.01 0.42 -0.75 4.32 3.87 2qtnA1 LYS 95 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2qtnA1 LYS 95 HB3 -0.40 -0.07 0.08 -0.04 1.79 1.36 2qtnA1 LYS 95 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 2qtnA1 LYS 95 HG3 0.03 0.25 0.09 -0.04 1.46 1.79 2qtnA1 LYS 95 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2qtnA1 LYS 95 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 2qtnA1 LYS 95 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.91 2qtnA1 LYS 95 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2qtnA1 TYR 96 H 0.28 0.54 -0.57 -0.55 8.29 7.99 2qtnA1 TYR 96 HA 0.10 0.13 0.80 -0.75 4.56 4.84 2qtnA1 TYR 96 HB2 0.35 0.05 0.11 -0.04 3.06 3.53 2qtnA1 TYR 96 HB3 0.11 -0.08 0.05 -0.04 2.98 3.02 2qtnA1 TYR 96 HD2 0.28 0.06 -0.05 -0.04 7.15 7.40 2qtnA1 TYR 96 HE2 0.21 -0.05 -0.06 -0.04 6.85 6.90 2qtnA1 PRO 97 HA 0.09 0.27 0.60 -0.51 4.44 4.88 2qtnA1 PRO 97 HB2 0.03 -0.06 0.10 -0.04 2.28 2.31 2qtnA1 PRO 97 HB3 0.05 0.08 0.20 -0.04 2.02 2.30 2qtnA1 PRO 97 HG2 0.04 -0.05 -0.01 -0.04 2.03 1.97 2qtnA1 PRO 97 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 2qtnA1 PRO 97 HD2 0.05 0.04 0.01 -0.04 3.68 3.74 2qtnA1 PRO 97 HD3 0.04 0.57 -0.11 -0.04 3.65 4.12 2qtnA1 ASP 98 H 0.08 0.04 -0.46 -0.55 8.40 7.52 2qtnA1 ASP 98 HA -0.00 0.15 0.59 -0.75 4.63 4.61 2qtnA1 ASP 98 HB2 0.01 -0.03 0.16 -0.04 2.71 2.82 2qtnA1 ASP 98 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 2qtnA1 VAL 99 H -0.07 0.42 -0.39 -0.55 8.24 7.65 2qtnA1 VAL 99 HA -0.23 0.27 1.03 -0.75 4.13 4.44 2qtnA1 VAL 99 HB -0.67 0.13 0.03 -0.04 2.12 1.57 2qtnA1 VAL 99 HG13 -1.25 -0.01 -0.26 -0.04 0.97 -0.59 2qtnA1 VAL 99 HG23 -0.23 -0.04 -0.18 -0.04 0.95 0.45 2qtnA1 GLN 100 H -0.28 0.49 0.03 -0.55 8.47 8.15 2qtnA1 GLN 100 HA -0.17 0.21 0.89 -0.75 4.36 4.54 2qtnA1 GLN 100 HB2 -0.17 0.02 0.05 -0.04 2.15 2.01 2qtnA1 GLN 100 HB3 -0.11 0.03 -0.07 -0.04 2.02 1.83 2qtnA1 GLN 100 HG2 -0.07 0.06 -0.20 -0.04 2.40 2.16 2qtnA1 GLN 100 HG3 -0.06 -0.12 0.18 -0.04 2.39 2.35 2qtnA1 GLN 100 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.80 2qtnA1 GLN 100 HE22 -0.11 0.05 -0.04 -0.04 7.69 7.55 2qtnA1 PHE 101 H -0.08 0.20 -0.01 -0.55 8.34 7.89 2qtnA1 PHE 101 HA -0.15 0.24 0.64 -0.75 4.62 4.60 2qtnA1 PHE 101 HB2 -0.10 -0.04 -0.01 -0.04 3.15 2.95 2qtnA1 PHE 101 HB3 -0.13 -0.08 -0.06 -0.04 3.06 2.75 2qtnA1 PHE 101 HD2 -0.26 0.05 -0.11 -0.04 7.28 6.91 2qtnA1 PHE 101 HE2 -0.36 0.06 -0.19 -0.04 7.38 6.85 2qtnA1 PHE 101 HZ 0.06 0.05 -0.13 -0.04 7.32 7.26 2qtnA1 HIS 102 H 0.13 0.50 0.38 -0.55 8.41 8.87 2qtnA1 HIS 102 HA -0.00 0.33 0.89 -0.75 4.63 5.10 2qtnA1 HIS 102 HB2 -0.04 -0.13 0.13 -0.04 3.26 3.17 2qtnA1 HIS 102 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.12 2qtnA1 HIS 102 HD2 -0.11 -0.03 -0.10 -0.04 6.97 6.69 2qtnA1 HIS 102 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 2qtnA1 PHE 103 H 0.03 0.25 0.02 -0.55 8.34 8.09 2qtnA1 PHE 103 HA 0.02 0.06 0.68 -0.75 4.62 4.63 2qtnA1 PHE 103 HB2 -0.24 0.00 0.01 -0.04 3.15 2.88 2qtnA1 PHE 103 HB3 -0.31 -0.04 0.03 -0.04 3.06 2.69 2qtnA1 PHE 103 HD2 0.20 0.00 -0.19 -0.04 7.28 7.25 2qtnA1 PHE 103 HE2 0.27 -0.02 -0.06 -0.04 7.38 7.53 2qtnA1 PHE 103 HZ 0.15 -0.07 -0.02 -0.04 7.32 7.34 2qtnA1 ILE 104 H -0.32 0.59 0.48 -0.55 8.25 8.45 2qtnA1 ILE 104 HA 0.12 0.23 0.88 -0.75 4.18 4.65 2qtnA1 ILE 104 HB -0.09 -0.04 0.15 -0.04 1.89 1.87 2qtnA1 ILE 104 HG12 0.03 0.03 -0.08 -0.04 1.49 1.43 2qtnA1 ILE 104 HG13 -0.05 0.19 0.10 -0.04 1.21 1.41 2qtnA1 ILE 104 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 2qtnA1 ILE 104 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 2qtnA1 ILE 105 H 0.16 0.73 0.39 -0.55 8.25 8.98 2qtnA1 ILE 105 HA 0.20 0.11 0.78 -0.75 4.18 4.52 2qtnA1 ILE 105 HB 0.23 -0.07 0.07 -0.04 1.89 2.08 2qtnA1 ILE 105 HG12 0.19 0.06 -0.17 -0.04 1.49 1.53 2qtnA1 ILE 105 HG13 0.11 -0.03 -0.02 -0.04 1.21 1.23 2qtnA1 ILE 105 HG23 0.56 -0.00 -0.24 -0.04 0.93 1.21 2qtnA1 ILE 105 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.59 2qtnA1 GLY 106 H 0.16 0.12 0.18 -0.55 8.43 8.34 2qtnA1 GLY 106 HA2 0.11 0.12 0.60 -0.51 4.01 4.34 2qtnA1 GLY 106 HA3 0.12 0.01 0.38 -0.51 4.01 4.01 2qtnA1 GLY 107 H 0.12 0.26 0.30 -0.55 8.43 8.57 2qtnA1 GLY 107 HA2 0.06 0.04 0.40 -0.51 4.01 4.00 2qtnA1 GLY 107 HA3 0.17 0.17 0.45 -0.51 4.01 4.29 2qtnA1 ASP 108 H 0.12 0.05 -0.21 -0.55 8.40 7.82 2qtnA1 ASP 108 HA 0.10 0.15 0.46 -0.75 4.63 4.58 2qtnA1 ASP 108 HB2 0.09 -0.06 0.03 -0.04 2.71 2.73 2qtnA1 ASP 108 HB3 0.09 0.04 0.06 -0.04 2.70 2.86 2qtnA1 MET 109 H 0.10 0.47 -0.47 -0.55 8.47 8.02 2qtnA1 MET 109 HA 0.23 0.17 0.76 -0.75 4.52 4.94 2qtnA1 MET 109 HB2 0.19 -0.08 0.06 -0.04 2.15 2.28 2qtnA1 MET 109 HB3 0.19 0.06 -0.04 -0.04 2.03 2.20 2qtnA1 MET 109 HG2 0.34 0.02 0.02 -0.04 2.63 2.98 2qtnA1 MET 109 HG3 0.31 -0.03 0.01 -0.04 2.56 2.80 2qtnA1 MET 109 HE3 0.58 -0.00 -0.04 -0.04 2.10 2.60 2qtnA1 VAL 110 H -0.00 0.27 -0.09 -0.55 8.24 7.87 2qtnA1 VAL 110 HA -0.18 -0.01 0.27 -0.75 4.13 3.46 2qtnA1 VAL 110 HB -0.08 0.16 0.06 -0.04 2.12 2.22 2qtnA1 VAL 110 HG13 -0.12 0.02 -0.23 -0.04 0.97 0.60 2qtnA1 VAL 110 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.85 2qtnA1 GLU 111 H -0.20 0.13 -0.51 -0.55 8.60 7.46 2qtnA1 GLU 111 HA -0.19 0.14 0.43 -0.75 4.29 3.92 2qtnA1 GLU 111 HB2 -0.25 0.01 0.07 -0.04 2.09 1.87 2qtnA1 GLU 111 HB3 -0.81 0.04 -0.01 -0.04 1.99 1.17 2qtnA1 GLU 111 HG2 -0.34 -0.02 -0.11 -0.04 2.34 1.83 2qtnA1 GLU 111 HG3 -0.17 0.02 0.08 -0.04 2.34 2.22 2qtnA1 TYR 112 H -0.20 0.59 -0.20 -0.55 8.29 7.93 2qtnA1 TYR 112 HA 0.06 0.18 0.78 -0.75 4.56 4.82 2qtnA1 TYR 112 HB2 0.22 0.05 0.03 -0.04 3.06 3.31 2qtnA1 TYR 112 HB3 0.18 -0.07 0.11 -0.04 2.98 3.15 2qtnA1 TYR 112 HD2 0.10 0.01 0.01 -0.04 7.15 7.23 2qtnA1 TYR 112 HE2 0.06 0.00 0.00 -0.04 6.85 6.88 2qtnA1 LEU 113 H -0.13 0.44 -0.22 -0.55 8.37 7.91 2qtnA1 LEU 113 HA -0.89 -0.06 0.30 -0.75 4.35 2.94 2qtnA1 LEU 113 HB2 -0.10 0.16 0.09 -0.04 1.64 1.74 2qtnA1 LEU 113 HB3 -0.54 -0.04 -0.05 -0.04 1.64 0.97 2qtnA1 LEU 113 HG -0.56 0.02 0.02 -0.04 1.64 1.08 2qtnA1 LEU 113 HD13 -0.82 0.01 -0.06 -0.04 0.93 0.01 2qtnA1 LEU 113 HD23 -1.97 -0.02 -0.06 -0.04 0.89 -1.21 2qtnA1 PRO 114 HA 0.25 0.01 0.39 -0.51 4.44 4.59 2qtnA1 PRO 114 HB2 0.09 0.04 -0.03 -0.04 2.28 2.34 2qtnA1 PRO 114 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 2qtnA1 PRO 114 HG2 -0.04 0.10 0.06 -0.04 2.03 2.10 2qtnA1 PRO 114 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.94 2qtnA1 PRO 114 HD2 0.07 0.17 -0.27 -0.04 3.68 3.61 2qtnA1 PRO 114 HD3 0.06 0.11 -0.04 -0.04 3.65 3.75 2qtnA1 LYS 115 H 0.23 0.67 -0.32 -0.55 8.42 8.44 2qtnA1 LYS 115 HA 0.13 0.11 0.67 -0.75 4.32 4.47 2qtnA1 LYS 115 HB2 0.24 0.02 0.02 -0.04 1.87 2.11 2qtnA1 LYS 115 HB3 0.12 -0.07 0.12 -0.04 1.79 1.92 2qtnA1 LYS 115 HG2 0.18 -0.03 -0.02 -0.04 1.46 1.56 2qtnA1 LYS 115 HG3 0.20 -0.03 0.04 -0.04 1.46 1.63 2qtnA1 LYS 115 HD2 0.11 0.00 -0.02 -0.04 1.69 1.73 2qtnA1 LYS 115 HD3 0.08 -0.03 0.00 -0.04 1.68 1.69 2qtnA1 LYS 115 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.95 2qtnA1 LYS 115 HE3 0.09 0.06 -0.09 -0.04 2.99 3.01 2qtnA1 TRP 116 H 0.40 0.60 -0.16 -0.55 7.97 8.25 2qtnA1 TRP 116 HA 0.06 -0.02 0.48 -0.75 4.62 4.38 2qtnA1 TRP 116 HB2 -0.02 0.22 0.14 -0.04 3.23 3.54 2qtnA1 TRP 116 HB3 0.04 -0.05 -0.09 -0.04 3.23 3.09 2qtnA1 TRP 116 HD1 0.07 0.06 -0.16 -0.04 7.22 7.15 2qtnA1 TRP 116 HE1 0.10 -0.01 -0.15 -0.04 10.20 10.11 2qtnA1 TRP 116 HE3 0.08 -0.00 -0.07 -0.04 7.59 7.56 2qtnA1 TRP 116 HZ2 0.14 -0.02 -0.07 -0.04 7.44 7.45 2qtnA1 TRP 116 HZ3 -0.35 -0.00 -0.08 -0.04 7.13 6.65 2qtnA1 TRP 116 HH2 0.17 0.02 -0.07 -0.04 7.19 7.26 2qtnA1 TYR 117 H 0.11 0.07 0.18 -0.55 8.29 8.10 2qtnA1 TYR 117 HA -0.15 0.09 0.47 -0.75 4.56 4.22 2qtnA1 TYR 117 HB2 -0.66 0.10 0.14 -0.04 3.06 2.60 2qtnA1 TYR 117 HB3 -0.56 -0.12 0.20 -0.04 2.98 2.47 2qtnA1 TYR 117 HD2 -0.22 -0.06 -0.03 -0.04 7.15 6.80 2qtnA1 TYR 117 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2qtnA1 ASN 118 H -0.46 0.21 0.22 -0.55 8.53 7.95 2qtnA1 ASN 118 HA -0.48 0.03 0.36 -0.75 4.76 3.92 2qtnA1 ASN 118 HB2 -0.88 0.06 -0.45 -0.04 2.88 1.58 2qtnA1 ASN 118 HB3 -0.83 -0.06 0.22 -0.04 2.79 2.07 2qtnA1 ASN 118 HD21 -0.69 0.07 -0.00 -0.04 7.03 6.36 2qtnA1 ASN 118 HD22 -1.46 -0.06 -0.02 -0.04 7.74 6.16 2qtnA1 ILE 119 H -0.04 0.51 -0.27 -0.55 8.25 7.90 2qtnA1 ILE 119 HA 0.10 0.01 0.17 -0.75 4.18 3.71 2qtnA1 ILE 119 HB 0.08 0.14 0.07 -0.04 1.89 2.14 2qtnA1 ILE 119 HG12 -0.48 0.02 -0.24 -0.04 1.49 0.74 2qtnA1 ILE 119 HG13 -0.49 -0.02 -0.34 -0.04 1.21 0.32 2qtnA1 ILE 119 HG23 -0.00 -0.00 0.04 -0.04 0.93 0.92 2qtnA1 ILE 119 HD13 -0.37 -0.02 -0.02 -0.04 0.88 0.43 2qtnA1 GLU 120 H -0.09 0.06 -0.28 -0.55 8.60 7.74 2qtnA1 GLU 120 HA -0.08 0.13 0.34 -0.75 4.29 3.92 2qtnA1 GLU 120 HB2 -0.05 0.06 -0.07 -0.04 2.09 1.99 2qtnA1 GLU 120 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 2qtnA1 GLU 120 HG2 -0.12 -0.18 0.00 -0.04 2.34 2.00 2qtnA1 GLU 120 HG3 -0.07 0.05 0.02 -0.04 2.34 2.30 2qtnA1 ALA 121 H -0.14 0.02 -0.09 -0.55 8.40 7.65 2qtnA1 ALA 121 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2qtnA1 ALA 121 HB3 -0.13 0.01 0.07 -0.04 1.41 1.31 2qtnA1 LEU 122 H 0.07 0.65 -0.24 -0.55 8.37 8.30 2qtnA1 LEU 122 HA 0.22 -0.00 0.37 -0.75 4.35 4.19 2qtnA1 LEU 122 HB2 0.34 -0.03 -0.02 -0.04 1.64 1.89 2qtnA1 LEU 122 HB3 0.17 0.19 0.06 -0.04 1.64 2.02 2qtnA1 LEU 122 HG 0.05 0.04 -0.25 -0.04 1.64 1.44 2qtnA1 LEU 122 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 2qtnA1 LEU 122 HD23 0.45 -0.04 -0.15 -0.04 0.89 1.12 2qtnA1 LEU 123 H 0.02 0.53 -0.16 -0.55 8.37 8.22 2qtnA1 LEU 123 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 2qtnA1 LEU 123 HB2 -0.05 0.14 0.18 -0.04 1.64 1.86 2qtnA1 LEU 123 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2qtnA1 LEU 123 HG -0.06 -0.02 0.01 -0.04 1.64 1.53 2qtnA1 LEU 123 HD13 -0.50 -0.03 -0.06 -0.04 0.93 0.30 2qtnA1 LEU 123 HD23 0.15 0.00 0.03 -0.04 0.89 1.03 2qtnA1 ASP 124 H 0.03 0.34 -0.65 -0.55 8.40 7.57 2qtnA1 ASP 124 HA 0.00 0.20 0.89 -0.75 4.63 4.97 2qtnA1 ASP 124 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 2qtnA1 ASP 124 HB3 0.02 -0.04 0.14 -0.04 2.70 2.78 2qtnA1 LEU 125 H 0.00 0.49 -0.04 -0.55 8.37 8.27 2qtnA1 LEU 125 HA 0.01 0.16 0.85 -0.75 4.35 4.61 2qtnA1 LEU 125 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 2qtnA1 LEU 125 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.47 2qtnA1 LEU 125 HG 0.09 0.12 -0.08 -0.04 1.64 1.72 2qtnA1 LEU 125 HD13 -0.26 -0.04 -0.12 -0.04 0.93 0.47 2qtnA1 LEU 125 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2qtnA1 VAL 126 H -0.09 0.34 0.13 -0.55 8.24 8.07 2qtnA1 VAL 126 HA -0.06 0.28 0.86 -0.75 4.13 4.45 2qtnA1 VAL 126 HB -0.11 -0.07 -0.19 -0.04 2.12 1.71 2qtnA1 VAL 126 HG13 -0.58 0.01 -0.32 -0.04 0.97 0.04 2qtnA1 VAL 126 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.72 2qtnA1 THR 127 H -0.19 0.41 0.17 -0.55 8.28 8.12 2qtnA1 THR 127 HA -0.06 0.20 0.89 -0.75 4.39 4.67 2qtnA1 THR 127 HB -0.12 0.06 0.02 -0.04 4.32 4.23 2qtnA1 THR 127 HG23 -0.53 0.06 0.15 -0.04 1.22 0.86 2qtnA1 PHE 128 H 0.14 0.21 0.11 -0.55 8.34 8.24 2qtnA1 PHE 128 HA 0.09 0.19 0.69 -0.75 4.62 4.83 2qtnA1 PHE 128 HB2 -0.05 0.03 0.07 -0.04 3.15 3.16 2qtnA1 PHE 128 HB3 -0.03 -0.03 -0.14 -0.04 3.06 2.82 2qtnA1 PHE 128 HD2 -0.05 0.10 -0.08 -0.04 7.28 7.20 2qtnA1 PHE 128 HE2 -0.29 -0.01 -0.14 -0.04 7.38 6.90 2qtnA1 PHE 128 HZ -0.40 -0.07 -0.12 -0.04 7.32 6.68 2qtnA1 VAL 129 H 0.28 0.61 0.24 -0.55 8.24 8.82 2qtnA1 VAL 129 HA 0.12 0.40 0.98 -0.75 4.13 4.87 2qtnA1 VAL 129 HB 0.12 -0.09 0.04 -0.04 2.12 2.15 2qtnA1 VAL 129 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.76 2qtnA1 VAL 129 HG23 0.15 0.03 -0.25 -0.04 0.95 0.85 2qtnA1 GLY 130 H 0.07 0.63 0.16 -0.55 8.43 8.74 2qtnA1 GLY 130 HA2 0.07 0.08 0.71 -0.51 4.01 4.36 2qtnA1 GLY 130 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 2qtnA1 VAL 131 H 0.08 0.41 0.26 -0.55 8.24 8.45 2qtnA1 VAL 131 HA 0.07 0.27 0.82 -0.75 4.13 4.54 2qtnA1 VAL 131 HB 0.09 0.18 0.13 -0.04 2.12 2.48 2qtnA1 VAL 131 HG13 0.10 -0.11 -0.08 -0.04 0.97 0.84 2qtnA1 VAL 131 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 2qtnA1 ALA 132 H 0.07 0.71 0.36 -0.55 8.40 8.99 2qtnA1 ALA 132 HA 0.17 -0.03 0.89 -0.75 4.34 4.62 2qtnA1 ALA 132 HB3 0.03 0.04 -0.18 -0.04 1.41 1.26 2qtnA1 ARG 133 H 0.23 0.03 0.17 -0.55 8.46 8.33 2qtnA1 ARG 133 HA 0.07 0.32 0.66 -0.75 4.34 4.65 2qtnA1 ARG 133 HB2 0.10 0.00 0.11 -0.04 1.90 2.06 2qtnA1 ARG 133 HB3 0.05 0.13 0.11 -0.04 1.80 2.04 2qtnA1 ARG 133 HG2 0.05 -0.08 0.17 -0.04 1.67 1.77 2qtnA1 ARG 133 HG3 0.06 -0.10 0.11 -0.04 1.67 1.70 2qtnA1 ARG 133 HD2 -0.01 0.07 0.05 -0.04 3.22 3.29 2qtnA1 ARG 133 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 2qtnA1 PRO 134 HA 0.04 0.05 0.42 -0.51 4.44 4.44 2qtnA1 PRO 134 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 2qtnA1 PRO 134 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2qtnA1 PRO 134 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 2qtnA1 PRO 134 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 2qtnA1 PRO 134 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 2qtnA1 PRO 134 HD3 0.04 0.30 0.21 -0.04 3.65 4.15 2qtnA1 GLY 135 H 0.04 0.18 0.08 -0.55 8.43 8.18 2qtnA1 GLY 135 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 2qtnA1 GLY 135 HA3 0.05 0.14 0.78 -0.51 4.01 4.47 2qtnA1 TYR 136 H 0.17 0.22 -0.43 -0.55 8.29 7.70 2qtnA1 TYR 136 HA -0.00 -0.03 0.39 -0.75 4.56 4.16 2qtnA1 TYR 136 HB2 0.00 -0.02 0.05 -0.04 3.06 3.05 2qtnA1 TYR 136 HB3 0.01 0.09 0.03 -0.04 2.98 3.07 2qtnA1 TYR 136 HD2 0.00 -0.11 0.04 -0.04 7.15 7.04 2qtnA1 TYR 136 HE2 -0.01 -0.07 -0.03 -0.04 6.85 6.70 2qtnA1 LYS 137 H -0.07 0.09 0.19 -0.55 8.42 8.08 2qtnA1 LYS 137 HA -0.16 0.18 0.78 -0.75 4.32 4.36 2qtnA1 LYS 137 HB2 -0.08 0.04 0.04 -0.04 1.87 1.82 2qtnA1 LYS 137 HB3 -0.05 0.04 0.08 -0.04 1.79 1.82 2qtnA1 LYS 137 HG2 -0.15 -0.02 -0.56 -0.04 1.46 0.68 2qtnA1 LYS 137 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.27 2qtnA1 LYS 137 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2qtnA1 LYS 137 HD3 -0.07 -0.07 0.11 -0.04 1.68 1.61 2qtnA1 LYS 137 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2qtnA1 LYS 137 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2qtnA1 LEU 138 H -0.19 0.20 0.05 -0.55 8.37 7.88 2qtnA1 LEU 138 HA -0.39 0.13 0.82 -0.75 4.35 4.15 2qtnA1 LEU 138 HB2 -0.12 0.03 0.09 -0.04 1.64 1.60 2qtnA1 LEU 138 HB3 -0.13 0.02 -0.10 -0.04 1.64 1.40 2qtnA1 LEU 138 HG -0.20 0.01 -0.24 -0.04 1.64 1.17 2qtnA1 LEU 138 HD13 -0.04 0.00 -0.30 -0.04 0.93 0.56 2qtnA1 LEU 138 HD23 -0.27 0.02 -0.10 -0.04 0.89 0.50 2qtnA1 ARG 139 H -0.19 0.20 0.11 -0.55 8.46 8.03 2qtnA1 ARG 139 HA -0.10 0.11 0.65 -0.75 4.34 4.25 2qtnA1 ARG 139 HB2 -0.09 -0.02 0.16 -0.04 1.90 1.91 2qtnA1 ARG 139 HB3 -0.08 0.02 -0.03 -0.04 1.80 1.67 2qtnA1 ARG 139 HG2 -0.09 -0.02 -0.15 -0.04 1.67 1.37 2qtnA1 ARG 139 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.55 2qtnA1 ARG 139 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 2qtnA1 ARG 139 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2qtnA1 THR 140 H -0.10 0.32 0.21 -0.55 8.28 8.16 2qtnA1 THR 140 HA -0.15 0.14 0.55 -0.75 4.39 4.17 2qtnA1 THR 140 HB -0.11 0.03 -0.28 -0.04 4.32 3.92 2qtnA1 THR 140 HG23 -0.07 0.06 -0.10 -0.04 1.22 1.06 2qtnA1 PRO 141 HA -0.20 0.13 0.59 -0.51 4.44 4.45 2qtnA1 PRO 141 HB2 -0.47 0.02 0.04 -0.04 2.28 1.84 2qtnA1 PRO 141 HB3 -0.27 0.01 0.09 -0.04 2.02 1.81 2qtnA1 PRO 141 HG2 -1.39 0.01 0.04 -0.04 2.03 0.65 2qtnA1 PRO 141 HG3 -0.47 0.04 0.06 -0.04 2.03 1.61 2qtnA1 PRO 141 HD2 -0.29 0.15 0.23 -0.04 3.68 3.74 2qtnA1 PRO 141 HD3 -0.23 0.13 0.11 -0.04 3.65 3.62 2qtnA1 TYR 142 H -0.26 0.02 -0.21 -0.55 8.29 7.30 2qtnA1 TYR 142 HA -0.04 0.23 0.72 -0.75 4.56 4.72 2qtnA1 TYR 142 HB2 -0.14 -0.05 -0.06 -0.04 3.06 2.77 2qtnA1 TYR 142 HB3 -0.06 0.09 -0.05 -0.04 2.98 2.92 2qtnA1 TYR 142 HD2 -0.15 0.06 -0.07 -0.04 7.15 6.95 2qtnA1 TYR 142 HE2 -0.11 -0.03 -0.17 -0.04 6.85 6.50 2qtnA1 PRO 143 HA 0.04 0.10 0.46 -0.51 4.44 4.52 2qtnA1 PRO 143 HB2 0.06 0.04 0.26 -0.04 2.28 2.59 2qtnA1 PRO 143 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 2qtnA1 PRO 143 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2qtnA1 PRO 143 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2qtnA1 PRO 143 HD2 0.15 0.10 0.16 -0.04 3.68 4.05 2qtnA1 PRO 143 HD3 0.17 0.17 0.26 -0.04 3.65 4.21 2qtnA1 ILE 144 H 0.04 0.40 0.15 -0.55 8.25 8.29 2qtnA1 ILE 144 HA 0.09 0.19 0.93 -0.75 4.18 4.64 2qtnA1 ILE 144 HB 0.02 0.04 -0.05 -0.04 1.89 1.85 2qtnA1 ILE 144 HG12 0.16 -0.06 -0.12 -0.04 1.49 1.44 2qtnA1 ILE 144 HG13 0.10 0.02 -0.48 -0.04 1.21 0.81 2qtnA1 ILE 144 HG23 0.05 0.03 -0.38 -0.04 0.93 0.59 2qtnA1 ILE 144 HD13 -0.14 -0.02 -0.16 -0.04 0.88 0.52 2qtnA1 THR 145 H 0.09 0.50 0.29 -0.55 8.28 8.61 2qtnA1 THR 145 HA 0.04 0.05 0.55 -0.75 4.39 4.28 2qtnA1 THR 145 HB 0.10 0.01 0.15 -0.04 4.32 4.53 2qtnA1 THR 145 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 2qtnA1 THR 146 H 0.02 0.18 0.22 -0.55 8.28 8.16 2qtnA1 THR 146 HA 0.03 0.37 1.13 -0.75 4.39 5.17 2qtnA1 THR 146 HB -0.01 -0.02 -0.04 -0.04 4.32 4.21 2qtnA1 THR 146 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 2qtnA1 VAL 147 H 0.04 0.52 0.25 -0.55 8.24 8.49 2qtnA1 VAL 147 HA 0.03 0.19 0.93 -0.75 4.13 4.51 2qtnA1 VAL 147 HB 0.05 -0.08 -0.01 -0.04 2.12 2.04 2qtnA1 VAL 147 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 2qtnA1 VAL 147 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 2qtnA1 GLU 148 H 0.03 0.18 0.12 -0.55 8.60 8.38 2qtnA1 GLU 148 HA 0.04 0.32 0.73 -0.75 4.29 4.62 2qtnA1 GLU 148 HB2 0.02 -0.01 0.17 -0.04 2.09 2.22 2qtnA1 GLU 148 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.90 2qtnA1 GLU 148 HG2 0.03 0.13 -0.14 -0.04 2.34 2.32 2qtnA1 GLU 148 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2qtnA1 ILE 149 H 0.06 0.60 0.30 -0.55 8.25 8.65 2qtnA1 ILE 149 HA 0.04 0.24 0.82 -0.75 4.18 4.52 2qtnA1 ILE 149 HB 0.07 0.04 -0.09 -0.04 1.89 1.87 2qtnA1 ILE 149 HG12 0.08 -0.00 -0.10 -0.04 1.49 1.43 2qtnA1 ILE 149 HG13 0.08 -0.14 -0.46 -0.04 1.21 0.65 2qtnA1 ILE 149 HG23 0.07 0.04 -0.38 -0.04 0.93 0.62 2qtnA1 ILE 149 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 2qtnA1 PRO 150 HA 0.02 0.08 0.63 -0.51 4.44 4.66 2qtnA1 PRO 150 HB2 -0.03 0.03 0.15 -0.04 2.28 2.39 2qtnA1 PRO 150 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 2qtnA1 PRO 150 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 2qtnA1 PRO 150 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2qtnA1 PRO 150 HD2 0.04 0.11 0.16 -0.04 3.68 3.94 2qtnA1 PRO 150 HD3 0.02 0.17 0.09 -0.04 3.65 3.88 2qtnA1 GLU 151 H 0.06 0.33 0.08 -0.55 8.60 8.52 2qtnA1 GLU 151 HA 0.12 -0.01 0.19 -0.75 4.29 3.83 2qtnA1 GLU 151 HB2 0.08 0.06 0.05 -0.04 2.09 2.24 2qtnA1 GLU 151 HB3 0.07 -0.01 -0.03 -0.04 1.99 1.97 2qtnA1 GLU 151 HG2 0.10 0.00 -0.15 -0.04 2.34 2.25 2qtnA1 GLU 151 HG3 0.11 0.02 -0.04 -0.04 2.34 2.39 2qtnA1 PHE 152 H 0.23 0.16 0.12 -0.55 8.34 8.30 2qtnA1 PHE 152 HA 0.01 0.18 0.81 -0.75 4.62 4.86 2qtnA1 PHE 152 HB2 0.05 0.14 0.03 -0.04 3.15 3.34 2qtnA1 PHE 152 HB3 0.06 -0.09 0.22 -0.04 3.06 3.20 2qtnA1 PHE 152 HD2 0.07 0.00 -0.07 -0.04 7.28 7.23 2qtnA1 PHE 152 HE2 0.08 0.06 -0.03 -0.04 7.38 7.45 2qtnA1 PHE 152 HZ 0.09 0.09 -0.14 -0.04 7.32 7.32 2qtnA1 ALA 153 H 0.23 0.25 0.01 -0.55 8.40 8.35 2qtnA1 ALA 153 HA -0.01 0.12 0.45 -0.75 4.34 4.15 2qtnA1 ALA 153 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2qtnA1 VAL 154 H -0.41 0.29 -0.41 -0.55 8.24 7.17 2qtnA1 VAL 154 HA -0.30 0.14 0.69 -0.75 4.13 3.90 2qtnA1 VAL 154 HB -0.80 0.06 -0.01 -0.04 2.12 1.33 2qtnA1 VAL 154 HG13 -0.92 0.01 0.01 -0.04 0.97 0.02 2qtnA1 VAL 154 HG23 -0.47 0.03 -0.02 -0.04 0.95 0.45 2qtnA1 SER 155 H -0.28 0.24 0.22 -0.55 8.46 8.08 2qtnA1 SER 155 HA -0.26 0.21 0.77 -0.75 4.49 4.46 2qtnA1 SER 155 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.94 2qtnA1 SER 155 HB3 -0.08 0.17 -0.10 -0.04 3.93 3.88 2qtnA1 SER 156 H 0.11 0.16 0.14 -0.55 8.46 8.32 2qtnA1 SER 156 HA 0.13 0.20 0.40 -0.75 4.49 4.47 2qtnA1 SER 156 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 2qtnA1 SER 156 HB3 0.04 0.32 -0.30 -0.04 3.93 3.95 2qtnA1 SER 157 H -0.01 0.05 -0.07 -0.55 8.46 7.89 2qtnA1 SER 157 HA -0.04 0.15 0.35 -0.75 4.49 4.20 2qtnA1 SER 157 HB2 -0.01 0.10 0.06 -0.04 3.95 4.06 2qtnA1 SER 157 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.95 2qtnA1 LEU 158 H -0.07 -0.01 -0.36 -0.55 8.37 7.39 2qtnA1 LEU 158 HA -0.05 0.12 0.44 -0.75 4.35 4.10 2qtnA1 LEU 158 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.62 2qtnA1 LEU 158 HB3 -0.12 -0.06 0.15 -0.04 1.64 1.57 2qtnA1 LEU 158 HG -0.06 0.03 0.06 -0.04 1.64 1.63 2qtnA1 LEU 158 HD13 -0.06 0.01 0.03 -0.04 0.93 0.88 2qtnA1 LEU 158 HD23 -0.09 -0.00 -0.21 -0.04 0.89 0.55 2qtnA1 LEU 159 H -0.08 0.35 -0.15 -0.55 8.37 7.94 2qtnA1 LEU 159 HA -0.08 0.05 0.48 -0.75 4.35 4.05 2qtnA1 LEU 159 HB2 -0.03 0.10 0.22 -0.04 1.64 1.89 2qtnA1 LEU 159 HB3 0.05 0.00 -0.02 -0.04 1.64 1.63 2qtnA1 LEU 159 HG -0.12 -0.05 0.03 -0.04 1.64 1.47 2qtnA1 LEU 159 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 2qtnA1 LEU 159 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2qtnA1 ARG 160 H -0.15 0.70 0.09 -0.55 8.46 8.55 2qtnA1 ARG 160 HA -0.47 -0.01 0.37 -0.75 4.34 3.48 2qtnA1 ARG 160 HB2 -0.10 0.03 0.12 -0.04 1.90 1.91 2qtnA1 ARG 160 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.70 2qtnA1 ARG 160 HG2 -0.98 -0.09 0.07 -0.04 1.67 0.63 2qtnA1 ARG 160 HG3 -0.22 0.13 0.14 -0.04 1.67 1.68 2qtnA1 ARG 160 HD2 0.08 -0.04 0.05 -0.04 3.22 3.27 2qtnA1 ARG 160 HD3 0.06 0.10 0.07 -0.04 3.22 3.41 2qtnA1 GLU 161 H -0.05 0.30 -0.57 -0.55 8.60 7.74 2qtnA1 GLU 161 HA 0.01 0.05 0.51 -0.75 4.29 4.10 2qtnA1 GLU 161 HB2 -0.02 0.06 0.13 -0.04 2.09 2.21 2qtnA1 GLU 161 HB3 -0.03 0.14 0.13 -0.04 1.99 2.19 2qtnA1 GLU 161 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.23 2qtnA1 GLU 161 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2qtnA1 ARG 162 H -0.06 0.38 -0.04 -0.55 8.46 8.19 2qtnA1 ARG 162 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 2qtnA1 ARG 162 HB2 -0.22 0.03 0.14 -0.04 1.90 1.81 2qtnA1 ARG 162 HB3 -0.21 0.09 -0.21 -0.04 1.80 1.43 2qtnA1 ARG 162 HG2 -0.08 0.20 0.07 -0.04 1.67 1.82 2qtnA1 ARG 162 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.50 2qtnA1 ARG 162 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2qtnA1 ARG 162 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.07 2qtnA1 TYR 163 H 0.04 0.45 -0.12 -0.55 8.29 8.11 2qtnA1 TYR 163 HA 0.03 0.06 0.40 -0.75 4.56 4.30 2qtnA1 TYR 163 HB2 0.07 0.05 0.01 -0.04 3.06 3.14 2qtnA1 TYR 163 HB3 0.13 0.03 -0.12 -0.04 2.98 2.98 2qtnA1 TYR 163 HD2 -0.00 0.06 -0.09 -0.04 7.15 7.07 2qtnA1 TYR 163 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.74 2qtnA1 LYS 164 H 0.13 0.34 -0.30 -0.55 8.42 8.03 2qtnA1 LYS 164 HA 0.10 0.12 0.40 -0.75 4.32 4.19 2qtnA1 LYS 164 HB2 0.09 0.08 0.17 -0.04 1.87 2.16 2qtnA1 LYS 164 HB3 0.05 0.06 0.13 -0.04 1.79 1.99 2qtnA1 LYS 164 HG2 0.06 0.05 0.12 -0.04 1.46 1.64 2qtnA1 LYS 164 HG3 0.05 -0.07 0.05 -0.04 1.46 1.44 2qtnA1 LYS 164 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 2qtnA1 LYS 164 HD3 0.03 0.07 -0.54 -0.04 1.68 1.20 2qtnA1 LYS 164 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 2qtnA1 LYS 164 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.89 2qtnA1 GLU 165 H 0.03 0.36 -0.33 -0.55 8.60 8.12 2qtnA1 GLU 165 HA 0.02 0.18 0.82 -0.75 4.29 4.55 2qtnA1 GLU 165 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 2qtnA1 GLU 165 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 2qtnA1 GLU 165 HG2 0.02 -0.08 -0.15 -0.04 2.34 2.09 2qtnA1 GLU 165 HG3 0.00 0.21 0.07 -0.04 2.34 2.58 2qtnA1 LYS 166 H 0.05 0.40 -0.47 -0.55 8.42 7.84 2qtnA1 LYS 166 HA 0.03 0.04 0.32 -0.75 4.32 3.95 2qtnA1 LYS 166 HB2 0.02 0.03 -0.23 -0.04 1.87 1.64 2qtnA1 LYS 166 HB3 0.01 -0.09 0.22 -0.04 1.79 1.90 2qtnA1 LYS 166 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 2qtnA1 LYS 166 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 2qtnA1 LYS 166 HD2 0.05 0.17 -0.05 -0.04 1.69 1.82 2qtnA1 LYS 166 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 2qtnA1 LYS 166 HE2 0.05 -0.01 0.06 -0.04 2.99 3.05 2qtnA1 LYS 166 HE3 0.04 0.08 0.06 -0.04 2.99 3.12 2qtnA1 LYS 167 H -0.04 0.59 -0.22 -0.55 8.42 8.19 2qtnA1 LYS 167 HA -0.03 0.10 0.76 -0.75 4.32 4.40 2qtnA1 LYS 167 HB2 -0.06 0.00 0.08 -0.04 1.87 1.85 2qtnA1 LYS 167 HB3 -0.05 -0.11 0.12 -0.04 1.79 1.71 2qtnA1 LYS 167 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 2qtnA1 LYS 167 HG3 -0.02 0.32 -0.10 -0.04 1.46 1.62 2qtnA1 LYS 167 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2qtnA1 LYS 167 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 2qtnA1 LYS 167 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 2qtnA1 LYS 167 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2qtnA1 THR 168 H -0.04 0.08 0.14 -0.55 8.28 7.90 2qtnA1 THR 168 HA -0.08 0.09 0.43 -0.75 4.39 4.08 2qtnA1 THR 168 HB -0.03 0.07 0.13 -0.04 4.32 4.45 2qtnA1 THR 168 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2qtnA1 CYS 169 H -0.10 0.06 0.17 -0.55 8.50 8.08 2qtnA1 CYS 169 HA -0.10 0.19 0.68 -0.75 4.58 4.59 2qtnA1 CYS 169 HB2 -0.24 0.03 -0.02 -0.04 2.97 2.69 2qtnA1 CYS 169 HB3 -0.13 -0.09 0.12 -0.04 2.97 2.84 2qtnA1 LYS 170 H -0.07 0.05 0.09 -0.55 8.42 7.94 2qtnA1 LYS 170 HA -0.15 0.04 0.44 -0.75 4.32 3.89 2qtnA1 LYS 170 HB2 -0.16 -0.02 0.15 -0.04 1.87 1.80 2qtnA1 LYS 170 HB3 -0.20 0.05 0.05 -0.04 1.79 1.66 2qtnA1 LYS 170 HG2 -1.71 0.03 -0.08 -0.04 1.46 -0.34 2qtnA1 LYS 170 HG3 -0.46 -0.01 0.06 -0.04 1.46 1.01 2qtnA1 LYS 170 HD2 -0.17 0.00 0.02 -0.04 1.69 1.51 2qtnA1 LYS 170 HD3 -0.18 0.02 -0.01 -0.04 1.68 1.47 2qtnA1 LYS 170 HE2 -0.26 0.01 -0.01 -0.04 2.99 2.68 2qtnA1 LYS 170 HE3 -0.19 -0.00 0.00 -0.04 2.99 2.76 2qtnA1 TYR 171 H -0.12 0.15 0.16 -0.55 8.29 7.93 2qtnA1 TYR 171 HA 0.15 0.01 0.31 -0.75 4.56 4.28 2qtnA1 TYR 171 HB2 0.13 0.26 0.13 -0.04 3.06 3.54 2qtnA1 TYR 171 HB3 0.07 -0.01 0.10 -0.04 2.98 3.11 2qtnA1 TYR 171 HD2 0.03 0.06 -0.09 -0.04 7.15 7.11 2qtnA1 TYR 171 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 2qtnA1 LEU 172 H 0.18 0.33 -0.75 -0.55 8.37 7.58 2qtnA1 LEU 172 HA 0.24 0.07 0.52 -0.75 4.35 4.42 2qtnA1 LEU 172 HB2 0.04 0.19 0.04 -0.04 1.64 1.86 2qtnA1 LEU 172 HB3 -0.05 -0.13 0.01 -0.04 1.64 1.43 2qtnA1 LEU 172 HG 0.09 0.17 -0.44 -0.04 1.64 1.42 2qtnA1 LEU 172 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2qtnA1 LEU 172 HD23 0.13 -0.03 -0.18 -0.04 0.89 0.77 2qtnA1 LEU 173 H 0.20 0.28 -0.01 -0.55 8.37 8.30 2qtnA1 LEU 173 HA -0.38 -0.02 0.62 -0.75 4.35 3.82 2qtnA1 LEU 173 HB2 -0.03 0.12 0.12 -0.04 1.64 1.80 2qtnA1 LEU 173 HB3 0.07 -0.02 -0.22 -0.04 1.64 1.43 2qtnA1 LEU 173 HG 0.07 0.11 -0.29 -0.04 1.64 1.49 2qtnA1 LEU 173 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 2qtnA1 LEU 173 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.91 2qtnA1 PRO 174 HA 0.05 0.06 0.33 -0.51 4.44 4.37 2qtnA1 PRO 174 HB2 -0.08 -0.15 -0.05 -0.04 2.28 1.97 2qtnA1 PRO 174 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 2qtnA1 PRO 174 HG2 -0.21 0.13 -0.00 -0.04 2.03 1.91 2qtnA1 PRO 174 HG3 -0.50 0.10 0.02 -0.04 2.03 1.61 2qtnA1 PRO 174 HD2 -0.22 0.19 0.03 -0.04 3.68 3.64 2qtnA1 PRO 174 HD3 -0.77 0.05 0.06 -0.04 3.65 2.95 2qtnA1 GLU 175 H 0.09 0.19 0.17 -0.55 8.60 8.51 2qtnA1 GLU 175 HA 0.07 0.15 0.57 -0.75 4.29 4.32 2qtnA1 GLU 175 HB2 0.07 0.01 0.19 -0.04 2.09 2.32 2qtnA1 GLU 175 HB3 0.05 0.06 0.01 -0.04 1.99 2.08 2qtnA1 GLU 175 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 2qtnA1 GLU 175 HG3 0.07 0.00 0.05 -0.04 2.34 2.42 2qtnA1 LYS 176 H 0.04 0.13 -0.02 -0.55 8.42 8.01 2qtnA1 LYS 176 HA 0.04 0.09 0.33 -0.75 4.32 4.03 2qtnA1 LYS 176 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 2qtnA1 LYS 176 HB3 0.00 0.07 -0.02 -0.04 1.79 1.80 2qtnA1 LYS 176 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 2qtnA1 LYS 176 HG3 0.03 -0.09 0.07 -0.04 1.46 1.42 2qtnA1 LYS 176 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2qtnA1 LYS 176 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2qtnA1 LYS 176 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2qtnA1 LYS 176 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2qtnA1 VAL 177 H 0.00 0.03 -0.58 -0.55 8.24 7.14 2qtnA1 VAL 177 HA 0.02 0.08 0.45 -0.75 4.13 3.93 2qtnA1 VAL 177 HB -0.02 0.06 -0.06 -0.04 2.12 2.06 2qtnA1 VAL 177 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 2qtnA1 VAL 177 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 2qtnA1 GLN 178 H 0.07 0.37 -0.18 -0.55 8.47 8.18 2qtnA1 GLN 178 HA 0.16 0.03 0.43 -0.75 4.36 4.22 2qtnA1 GLN 178 HB2 0.09 -0.00 0.17 -0.04 2.15 2.37 2qtnA1 GLN 178 HB3 0.16 -0.04 0.00 -0.04 2.02 2.10 2qtnA1 GLN 178 HG2 0.18 -0.07 -0.05 -0.04 2.40 2.42 2qtnA1 GLN 178 HG3 0.09 0.51 -0.02 -0.04 2.39 2.93 2qtnA1 GLN 178 HE21 0.05 -0.21 -0.01 -0.04 6.97 6.76 2qtnA1 GLN 178 HE22 0.10 0.39 -0.07 -0.04 7.69 8.07 2qtnA1 VAL 179 H 0.07 0.83 -0.02 -0.55 8.24 8.57 2qtnA1 VAL 179 HA 0.04 0.01 0.37 -0.75 4.13 3.80 2qtnA1 VAL 179 HB 0.06 0.10 0.11 -0.04 2.12 2.35 2qtnA1 VAL 179 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 2qtnA1 VAL 179 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 2qtnA1 TYR 180 H 0.16 0.40 -0.28 -0.55 8.29 8.02 2qtnA1 TYR 180 HA -0.03 0.00 0.40 -0.75 4.56 4.17 2qtnA1 TYR 180 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 2qtnA1 TYR 180 HB3 -0.03 0.12 0.15 -0.04 2.98 3.19 2qtnA1 TYR 180 HD2 -0.05 0.03 -0.12 -0.04 7.15 6.97 2qtnA1 TYR 180 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.71 2qtnA1 ILE 181 H 0.10 0.47 -0.19 -0.55 8.25 8.08 2qtnA1 ILE 181 HA -0.11 -0.04 0.33 -0.75 4.18 3.60 2qtnA1 ILE 181 HB -0.14 0.09 0.16 -0.04 1.89 1.96 2qtnA1 ILE 181 HG12 0.10 -0.09 -0.01 -0.04 1.49 1.44 2qtnA1 ILE 181 HG13 0.11 0.40 0.13 -0.04 1.21 1.81 2qtnA1 ILE 181 HG23 -0.57 -0.02 -0.24 -0.04 0.93 0.06 2qtnA1 ILE 181 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.80 2qtnA1 GLU 182 H -0.04 0.52 -0.05 -0.55 8.60 8.49 2qtnA1 GLU 182 HA -0.06 0.07 0.39 -0.75 4.29 3.93 2qtnA1 GLU 182 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2qtnA1 GLU 182 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2qtnA1 GLU 182 HG2 0.18 -0.01 0.01 -0.04 2.34 2.48 2qtnA1 GLU 182 HG3 0.12 0.20 0.09 -0.04 2.34 2.70 2qtnA1 ARG 183 H -0.09 0.51 -0.13 -0.55 8.46 8.20 2qtnA1 ARG 183 HA -0.07 0.05 0.49 -0.75 4.34 4.05 2qtnA1 ARG 183 HB2 -0.14 0.07 0.17 -0.04 1.90 1.96 2qtnA1 ARG 183 HB3 -0.10 -0.05 0.01 -0.04 1.80 1.62 2qtnA1 ARG 183 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 2qtnA1 ARG 183 HG3 -0.03 0.08 0.09 -0.04 1.67 1.77 2qtnA1 ARG 183 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 2qtnA1 ARG 183 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.10 2qtnA1 ASN 184 H -0.32 0.55 -0.01 -0.55 8.53 8.20 2qtnA1 ASN 184 HA -0.19 0.05 0.42 -0.75 4.76 4.28 2qtnA1 ASN 184 HB2 -0.48 0.05 0.09 -0.04 2.88 2.50 2qtnA1 ASN 184 HB3 -0.28 -0.08 0.14 -0.04 2.79 2.52 2qtnA1 ASN 184 HD21 -0.26 -0.04 0.00 -0.04 7.03 6.70 2qtnA1 ASN 184 HD22 -0.22 -0.02 0.03 -0.04 7.74 7.50 2qtnA1 GLY 185 H -0.15 0.16 -1.09 -0.55 8.43 6.81 2qtnA1 GLY 185 HA2 -0.09 0.10 0.20 -0.51 4.01 3.70 2qtnA1 GLY 185 HA3 -0.09 -0.01 0.25 -0.51 4.01 3.64 2qtnA1 LEU 186 H -0.25 0.33 -0.19 -0.55 8.37 7.71 2qtnA1 LEU 186 HA -0.30 0.07 0.33 -0.75 4.35 3.70 2qtnA1 LEU 186 HB2 -0.58 -0.02 -0.01 -0.04 1.64 0.99 2qtnA1 LEU 186 HB3 -1.04 -0.07 0.02 -0.04 1.64 0.50 2qtnA1 LEU 186 HG -0.27 0.09 -0.05 -0.04 1.64 1.36 2qtnA1 LEU 186 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 2qtnA1 LEU 186 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.59 2qtnA1 TYR 187 H -0.37 0.15 0.09 -0.55 8.29 7.60 2qtnA1 TYR 187 HA -0.00 0.06 0.43 -0.75 4.56 4.29 2qtnA1 TYR 187 HB2 -0.05 0.13 -0.05 -0.04 3.06 3.04 2qtnA1 TYR 187 HB3 0.06 0.09 0.07 -0.04 2.98 3.16 2qtnA1 TYR 187 HD2 -0.22 0.07 -0.09 -0.04 7.15 6.87 2qtnA1 TYR 187 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2qtnA1 GLU 188 H 0.01 1.33 -0.06 -0.55 8.60 9.34 2qtnA1 GLU 188 HA 0.09 0.15 0.53 -0.75 4.29 4.30 2qtnA1 GLU 188 HB2 0.16 0.03 0.01 -0.04 2.09 2.24 2qtnA1 GLU 188 HB3 0.03 0.05 -0.01 -0.04 1.99 2.03 2qtnA1 GLU 188 HG2 0.05 -0.00 0.19 -0.04 2.34 2.53 2qtnA1 GLU 188 HG3 0.08 -0.04 0.08 -0.04 2.34 2.42 2qtnA1 SER 189 H -0.01 -0.11 -1.02 -0.55 8.46 6.77 2qtnA1 SER 189 HA -0.04 0.21 0.18 -0.75 4.49 4.09 2qtnA1 SER 189 HB2 -0.07 -0.01 0.00 -0.04 3.95 3.83 2qtnA1 SER 189 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.81