============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 9 0.900 21.741 47.149 51.007 -99.200 -91.000 HIS 18 0.900 30.025 40.606 42.705 -99.200 -91.000 TYR 19 0.840 27.961 44.283 42.493 -99.200 -91.000 TYR 24 0.840 16.399 46.545 31.335 -99.200 -91.000 PHE 34 1.000 9.095 38.405 29.964 -99.200 -91.000 HIS 51 0.900 10.602 32.444 32.887 -99.200 -91.000 HIS 57 0.900 5.207 35.061 21.023 -99.200 -91.000 HIS 61 0.900 17.692 39.010 14.147 -99.200 -91.000 PHE 66 1.000 19.322 47.670 26.270 -99.200 -91.000 TYR 75 0.840 19.990 51.312 28.665 -99.200 -91.000 PHE 80 1.000 26.934 44.455 23.133 -99.200 -91.000 TYR 88 0.840 19.570 21.314 31.058 -99.200 -91.000 PHE 99 1.000 22.869 38.832 23.549 -99.200 -91.000 HIS 107 0.900 32.629 39.651 19.239 -99.200 -91.000 TYR 134 0.840 19.562 45.313 35.605 -99.200 -91.000 TRP 144 1.040 17.149 47.824 42.872 -99.200 -91.000 TRP6 144 1.020 16.763 49.004 44.893 -99.200 -91.000 TYR 152 0.840 14.680 21.009 47.711 -99.200 -91.000 TYR 160 0.840 17.322 31.431 45.498 -99.200 -91.000 PHE 174 1.000 27.173 37.045 40.888 -99.200 -91.000 HIS 184 0.900 14.890 34.147 40.865 -99.200 -91.000 TRP 185 1.040 13.094 28.177 39.005 -99.200 -91.000 TRP6 185 1.020 10.873 28.278 39.838 -99.200 -91.000 PHE 192 1.000 9.683 26.912 46.280 -99.200 -91.000 PHE 197 1.000 23.853 23.082 42.885 -99.200 -91.000 PHE 205 1.000 22.849 22.864 27.510 -99.200 -91.000 PHE 215 1.000 31.601 25.537 34.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qy6A1 VAL 1 HA -0.02 -0.10 0.18 -0.75 4.13 3.43 1qy6A1 VAL 1 HB -0.07 -0.06 -0.16 -0.04 2.12 1.80 1qy6A1 VAL 1 HG13 -0.09 0.01 -0.44 -0.04 0.97 0.41 1qy6A1 VAL 1 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 1qy6A1 ILE 2 H -0.03 0.02 0.09 -0.55 8.25 7.78 1qy6A1 ILE 2 HA -0.03 0.03 0.56 -0.75 4.18 3.99 1qy6A1 ILE 2 HB -0.03 -0.05 0.10 -0.04 1.89 1.86 1qy6A1 ILE 2 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.38 1qy6A1 ILE 2 HG13 -0.05 0.00 -0.01 -0.04 1.21 1.12 1qy6A1 ILE 2 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1qy6A1 ILE 2 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 1qy6A1 LEU 3 H -0.01 0.18 0.08 -0.55 8.37 8.07 1qy6A1 LEU 3 HA -0.01 0.14 0.73 -0.75 4.35 4.46 1qy6A1 LEU 3 HB2 0.02 0.10 -0.18 -0.04 1.64 1.53 1qy6A1 LEU 3 HB3 0.02 -0.06 0.00 -0.04 1.64 1.56 1qy6A1 LEU 3 HG 0.02 0.02 -0.18 -0.04 1.64 1.46 1qy6A1 LEU 3 HD13 -0.03 -0.02 -0.41 -0.04 0.93 0.43 1qy6A1 LEU 3 HD23 0.03 0.00 -0.28 -0.04 0.89 0.61 1qy6A1 PRO 4 HA -0.00 0.05 0.39 -0.51 4.44 4.37 1qy6A1 PRO 4 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1qy6A1 PRO 4 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1qy6A1 PRO 4 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1qy6A1 PRO 4 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 1qy6A1 PRO 4 HD2 0.02 0.14 0.15 -0.04 3.68 3.94 1qy6A1 PRO 4 HD3 0.00 0.12 0.14 -0.04 3.65 3.88 1qy6A1 ASN 5 H 0.02 0.17 -0.26 -0.55 8.53 7.91 1qy6A1 ASN 5 HA 0.01 0.08 0.67 -0.75 4.76 4.76 1qy6A1 ASN 5 HB2 0.02 -0.05 0.07 -0.04 2.88 2.89 1qy6A1 ASN 5 HB3 0.03 0.31 0.24 -0.04 2.79 3.34 1qy6A1 ASN 5 HD21 0.03 0.21 0.19 -0.04 7.03 7.41 1qy6A1 ASN 5 HD22 0.04 -0.05 -0.16 -0.04 7.74 7.53 1qy6A1 ASN 6 H -0.00 0.30 0.04 -0.55 8.53 8.33 1qy6A1 ASN 6 HA -0.01 0.03 0.79 -0.75 4.76 4.82 1qy6A1 ASN 6 HB2 -0.02 0.17 -0.04 -0.04 2.88 2.94 1qy6A1 ASN 6 HB3 -0.02 0.01 0.21 -0.04 2.79 2.94 1qy6A1 ASN 6 HD21 -0.08 -0.02 -0.05 -0.04 7.03 6.84 1qy6A1 ASN 6 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.67 1qy6A1 ASP 7 H 0.01 0.19 -0.03 -0.55 8.40 8.02 1qy6A1 ASP 7 HA -0.01 0.19 0.95 -0.75 4.63 5.00 1qy6A1 ASP 7 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.56 1qy6A1 ASP 7 HB3 0.04 0.09 0.25 -0.04 2.70 3.03 1qy6A1 ARG 8 H -0.03 0.25 0.09 -0.55 8.46 8.22 1qy6A1 ARG 8 HA 0.13 0.40 1.18 -0.75 4.34 5.29 1qy6A1 ARG 8 HB2 0.04 -0.02 -0.06 -0.04 1.90 1.82 1qy6A1 ARG 8 HB3 0.24 0.04 -0.15 -0.04 1.80 1.89 1qy6A1 ARG 8 HG2 0.04 0.08 -0.25 -0.04 1.67 1.49 1qy6A1 ARG 8 HG3 -0.01 -0.18 -0.39 -0.04 1.67 1.04 1qy6A1 ARG 8 HD2 -0.08 0.02 -0.21 -0.04 3.22 2.91 1qy6A1 ARG 8 HD3 -0.06 0.11 -0.26 -0.04 3.22 2.97 1qy6A1 HIS 9 H 0.27 0.57 0.35 -0.55 8.41 9.06 1qy6A1 HIS 9 HA 0.09 0.16 0.97 -0.75 4.63 5.09 1qy6A1 HIS 9 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.30 1qy6A1 HIS 9 HB3 -0.10 0.08 -0.07 -0.04 3.20 3.07 1qy6A1 HIS 9 HD2 0.04 0.02 -0.17 -0.04 6.97 6.82 1qy6A1 HIS 9 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 1qy6A1 GLN 10 H -0.45 0.12 0.17 -0.55 8.47 7.77 1qy6A1 GLN 10 HA -1.31 0.26 0.77 -0.75 4.36 3.32 1qy6A1 GLN 10 HB2 -2.15 -0.04 0.06 -0.04 2.15 -0.02 1qy6A1 GLN 10 HB3 -0.69 -0.07 0.08 -0.04 2.02 1.29 1qy6A1 GLN 10 HG2 -0.65 0.08 -0.23 -0.04 2.40 1.55 1qy6A1 GLN 10 HG3 -1.45 0.09 -0.03 -0.04 2.39 0.95 1qy6A1 GLN 10 HE21 -0.12 -0.05 -0.01 -0.04 6.97 6.76 1qy6A1 GLN 10 HE22 -0.24 0.16 0.00 -0.04 7.69 7.57 1qy6A1 ILE 11 H -0.56 0.84 0.32 -0.55 8.25 8.30 1qy6A1 ILE 11 HA -0.39 0.04 0.77 -0.75 4.18 3.85 1qy6A1 ILE 11 HB -0.41 0.07 0.07 -0.04 1.89 1.58 1qy6A1 ILE 11 HG12 -0.35 0.04 -0.15 -0.04 1.49 0.99 1qy6A1 ILE 11 HG13 -0.60 0.01 -0.14 -0.04 1.21 0.44 1qy6A1 ILE 11 HG23 -0.73 -0.03 -0.27 -0.04 0.93 -0.14 1qy6A1 ILE 11 HD13 -0.49 -0.00 -0.19 -0.04 0.88 0.16 1qy6A1 THR 12 H -0.24 0.09 0.12 -0.55 8.28 7.70 1qy6A1 THR 12 HA -0.18 0.28 0.85 -0.75 4.39 4.59 1qy6A1 THR 12 HB -0.11 0.01 0.03 -0.04 4.32 4.21 1qy6A1 THR 12 HG23 -0.17 0.02 -0.07 -0.04 1.22 0.96 1qy6A1 ASP 13 H -0.17 0.06 0.01 -0.55 8.40 7.75 1qy6A1 ASP 13 HA -0.07 0.19 0.78 -0.75 4.63 4.77 1qy6A1 ASP 13 HB2 -0.07 0.02 0.08 -0.04 2.71 2.69 1qy6A1 ASP 13 HB3 -0.09 -0.01 0.22 -0.04 2.70 2.79 1qy6A1 THR 14 H -0.06 0.40 -0.15 -0.55 8.28 7.92 1qy6A1 THR 14 HA -0.11 0.05 0.30 -0.75 4.39 3.87 1qy6A1 THR 14 HB 0.04 0.01 -0.01 -0.04 4.32 4.32 1qy6A1 THR 14 HG23 -0.07 0.05 -0.16 -0.04 1.22 1.00 1qy6A1 THR 15 H -0.00 0.03 -0.29 -0.55 8.28 7.47 1qy6A1 THR 15 HA 0.04 0.24 0.77 -0.75 4.39 4.69 1qy6A1 THR 15 HB 0.03 0.02 0.16 -0.04 4.32 4.48 1qy6A1 THR 15 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1qy6A1 ASN 16 H 0.03 0.27 -0.37 -0.55 8.53 7.92 1qy6A1 ASN 16 HA 0.02 0.15 0.85 -0.75 4.76 5.03 1qy6A1 ASN 16 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.81 1qy6A1 ASN 16 HB3 0.03 0.14 0.10 -0.04 2.79 3.02 1qy6A1 ASN 16 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 1qy6A1 ASN 16 HD22 0.04 0.02 -0.04 -0.04 7.74 7.71 1qy6A1 GLY 17 H 0.01 0.13 0.15 -0.55 8.43 8.17 1qy6A1 GLY 17 HA2 -0.01 0.06 0.35 -0.51 4.01 3.89 1qy6A1 GLY 17 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.86 1qy6A1 HIS 18 H -0.11 0.11 0.17 -0.55 8.41 8.04 1qy6A1 HIS 18 HA -0.16 0.17 0.48 -0.75 4.63 4.36 1qy6A1 HIS 18 HB2 -0.42 0.06 0.19 -0.04 3.26 3.05 1qy6A1 HIS 18 HB3 -0.32 -0.00 0.15 -0.04 3.20 2.99 1qy6A1 HIS 18 HD2 -2.17 0.00 -0.12 -0.04 6.97 4.64 1qy6A1 HIS 18 HE1 -0.59 -0.01 -0.04 -0.04 7.75 7.06 1qy6A1 TYR 19 H -0.41 0.27 -0.41 -0.55 8.29 7.20 1qy6A1 TYR 19 HA -0.25 0.04 0.53 -0.75 4.56 4.12 1qy6A1 TYR 19 HB2 -0.18 0.17 0.01 -0.04 3.06 3.02 1qy6A1 TYR 19 HB3 -0.14 -0.01 0.05 -0.04 2.98 2.83 1qy6A1 TYR 19 HD2 -0.24 0.18 -0.00 -0.04 7.15 7.05 1qy6A1 TYR 19 HE2 -0.14 -0.04 -0.07 -0.04 6.85 6.56 1qy6A1 ALA 20 H 0.01 0.15 -0.29 -0.55 8.40 7.72 1qy6A1 ALA 20 HA 0.07 0.16 0.35 -0.75 4.34 4.17 1qy6A1 ALA 20 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 1qy6A1 PRO 21 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1qy6A1 PRO 21 HB2 0.07 -0.12 0.16 -0.04 2.28 2.35 1qy6A1 PRO 21 HB3 0.04 0.11 -0.02 -0.04 2.02 2.11 1qy6A1 PRO 21 HG2 0.16 0.03 -0.03 -0.04 2.03 2.16 1qy6A1 PRO 21 HG3 0.09 0.02 -0.01 -0.04 2.03 2.09 1qy6A1 PRO 21 HD2 0.04 0.11 -0.49 -0.04 3.68 3.30 1qy6A1 PRO 21 HD3 0.04 0.16 -0.02 -0.04 3.65 3.78 1qy6A1 VAL 22 H 0.15 0.61 -0.27 -0.55 8.24 8.18 1qy6A1 VAL 22 HA 0.20 0.05 0.69 -0.75 4.13 4.32 1qy6A1 VAL 22 HB 0.19 0.10 0.17 -0.04 2.12 2.54 1qy6A1 VAL 22 HG13 0.22 -0.02 -0.08 -0.04 0.97 1.05 1qy6A1 VAL 22 HG23 0.29 -0.02 0.09 -0.04 0.95 1.27 1qy6A1 THR 23 H 0.22 0.63 0.43 -0.55 8.28 9.01 1qy6A1 THR 23 HA 0.22 0.13 1.06 -0.75 4.39 5.04 1qy6A1 THR 23 HB 0.08 -0.07 -0.23 -0.04 4.32 4.06 1qy6A1 THR 23 HG23 -0.01 -0.00 -0.47 -0.04 1.22 0.69 1qy6A1 TYR 24 H 0.06 0.44 0.17 -0.55 8.29 8.41 1qy6A1 TYR 24 HA -0.39 0.19 0.82 -0.75 4.56 4.44 1qy6A1 TYR 24 HB2 -1.64 0.05 0.03 -0.04 3.06 1.45 1qy6A1 TYR 24 HB3 -0.32 0.05 0.20 -0.04 2.98 2.88 1qy6A1 TYR 24 HD2 -0.34 0.04 0.01 -0.04 7.15 6.81 1qy6A1 TYR 24 HE2 -0.17 -0.03 -0.06 -0.04 6.85 6.56 1qy6A1 ILE 25 H -0.26 0.72 0.28 -0.55 8.25 8.43 1qy6A1 ILE 25 HA -0.16 0.29 1.13 -0.75 4.18 4.69 1qy6A1 ILE 25 HB -0.01 -0.08 -0.26 -0.04 1.89 1.50 1qy6A1 ILE 25 HG12 0.03 0.05 -0.29 -0.04 1.49 1.24 1qy6A1 ILE 25 HG13 0.03 -0.03 -0.69 -0.04 1.21 0.47 1qy6A1 ILE 25 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 1qy6A1 ILE 25 HD13 0.10 0.03 -0.30 -0.04 0.88 0.66 1qy6A1 GLN 26 H -0.06 0.64 0.27 -0.55 8.47 8.77 1qy6A1 GLN 26 HA -0.08 0.25 0.95 -0.75 4.36 4.72 1qy6A1 GLN 26 HB2 -0.02 -0.03 -0.08 -0.04 2.15 1.98 1qy6A1 GLN 26 HB3 0.11 -0.02 0.06 -0.04 2.02 2.12 1qy6A1 GLN 26 HG2 0.05 -0.00 -0.11 -0.04 2.40 2.30 1qy6A1 GLN 26 HG3 -0.03 0.03 -0.05 -0.04 2.39 2.29 1qy6A1 GLN 26 HE21 0.14 -0.04 -0.08 -0.04 6.97 6.95 1qy6A1 GLN 26 HE22 0.30 0.01 -0.09 -0.04 7.69 7.87 1qy6A1 VAL 27 H 0.13 0.73 0.27 -0.55 8.24 8.82 1qy6A1 VAL 27 HA 0.07 0.31 1.00 -0.75 4.13 4.75 1qy6A1 VAL 27 HB 0.21 -0.10 0.21 -0.04 2.12 2.40 1qy6A1 VAL 27 HG13 0.02 -0.02 -0.37 -0.04 0.97 0.55 1qy6A1 VAL 27 HG23 0.11 0.02 -0.16 -0.04 0.95 0.87 1qy6A1 GLU 28 H 0.08 0.57 0.18 -0.55 8.60 8.89 1qy6A1 GLU 28 HA 0.09 0.05 0.71 -0.75 4.29 4.38 1qy6A1 GLU 28 HB2 0.07 0.05 0.22 -0.04 2.09 2.40 1qy6A1 GLU 28 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 1qy6A1 GLU 28 HG2 0.08 -0.04 -0.08 -0.04 2.34 2.27 1qy6A1 GLU 28 HG3 0.09 -0.03 -0.18 -0.04 2.34 2.18 1qy6A1 ALA 29 H 0.09 0.44 0.32 -0.55 8.40 8.71 1qy6A1 ALA 29 HA 0.08 0.14 0.65 -0.75 4.34 4.46 1qy6A1 ALA 29 HB3 0.12 0.04 0.14 -0.04 1.41 1.67 1qy6A1 PRO 30 HA 0.04 0.12 0.47 -0.51 4.44 4.56 1qy6A1 PRO 30 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 1qy6A1 PRO 30 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 1qy6A1 PRO 30 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 1qy6A1 PRO 30 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1qy6A1 PRO 30 HD2 0.06 0.10 0.24 -0.04 3.68 4.05 1qy6A1 PRO 30 HD3 0.05 0.18 0.21 -0.04 3.65 4.04 1qy6A1 THR 31 H 0.05 0.09 -0.28 -0.55 8.28 7.60 1qy6A1 THR 31 HA 0.03 0.13 0.60 -0.75 4.39 4.40 1qy6A1 THR 31 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1qy6A1 THR 31 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1qy6A1 GLY 32 H 0.07 0.36 -0.32 -0.55 8.43 7.99 1qy6A1 GLY 32 HA2 0.06 0.02 0.25 -0.51 4.01 3.83 1qy6A1 GLY 32 HA3 0.08 0.11 0.56 -0.51 4.01 4.25 1qy6A1 THR 33 H 0.08 0.14 0.14 -0.55 8.28 8.09 1qy6A1 THR 33 HA 0.11 0.31 1.04 -0.75 4.39 5.09 1qy6A1 THR 33 HB 0.07 -0.04 0.11 -0.04 4.32 4.42 1qy6A1 THR 33 HG23 0.08 0.00 -0.23 -0.04 1.22 1.03 1qy6A1 PHE 34 H 0.22 0.62 0.34 -0.55 8.34 8.97 1qy6A1 PHE 34 HA 0.05 0.09 0.78 -0.75 4.62 4.78 1qy6A1 PHE 34 HB2 0.04 0.04 0.08 -0.04 3.15 3.26 1qy6A1 PHE 34 HB3 0.02 -0.02 0.21 -0.04 3.06 3.22 1qy6A1 PHE 34 HD2 0.04 -0.02 -0.11 -0.04 7.28 7.15 1qy6A1 PHE 34 HE2 0.07 -0.07 -0.05 -0.04 7.38 7.29 1qy6A1 PHE 34 HZ 0.24 -0.10 -0.05 -0.04 7.32 7.37 1qy6A1 ILE 35 H -0.44 0.14 0.22 -0.55 8.25 7.62 1qy6A1 ILE 35 HA -0.12 0.35 1.22 -0.75 4.18 4.87 1qy6A1 ILE 35 HB 0.09 0.09 0.14 -0.04 1.89 2.18 1qy6A1 ILE 35 HG12 -0.13 -0.05 0.16 -0.04 1.49 1.43 1qy6A1 ILE 35 HG13 -0.12 -0.06 0.04 -0.04 1.21 1.03 1qy6A1 ILE 35 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 1qy6A1 ILE 35 HD13 0.05 0.01 0.02 -0.04 0.88 0.91 1qy6A1 ALA 36 H -0.11 0.67 0.42 -0.55 8.40 8.84 1qy6A1 ALA 36 HA 0.03 0.08 0.67 -0.75 4.34 4.37 1qy6A1 ALA 36 HB3 0.12 -0.00 -0.01 -0.04 1.41 1.48 1qy6A1 SER 37 H 0.14 0.53 0.28 -0.55 8.46 8.86 1qy6A1 SER 37 HA 0.20 0.23 1.04 -0.75 4.49 5.21 1qy6A1 SER 37 HB2 0.20 0.03 -0.21 -0.04 3.95 3.92 1qy6A1 SER 37 HB3 0.28 -0.00 0.23 -0.04 3.93 4.39 1qy6A1 GLY 38 H 0.19 0.37 0.37 -0.55 8.43 8.82 1qy6A1 GLY 38 HA2 0.10 0.30 0.58 -0.51 4.01 4.49 1qy6A1 GLY 38 HA3 0.10 -0.03 0.41 -0.51 4.01 3.98 1qy6A1 VAL 39 H 0.07 0.37 0.36 -0.55 8.24 8.50 1qy6A1 VAL 39 HA 0.08 0.35 0.97 -0.75 4.13 4.78 1qy6A1 VAL 39 HB 0.04 0.05 -0.03 -0.04 2.12 2.14 1qy6A1 VAL 39 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.93 1qy6A1 VAL 39 HG23 0.06 0.03 -0.11 -0.04 0.95 0.89 1qy6A1 VAL 40 H 0.04 0.55 0.25 -0.55 8.24 8.52 1qy6A1 VAL 40 HA 0.00 0.07 0.74 -0.75 4.13 4.19 1qy6A1 VAL 40 HB -0.02 0.00 0.10 -0.04 2.12 2.16 1qy6A1 VAL 40 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.69 1qy6A1 VAL 40 HG23 -0.11 0.04 -0.08 -0.04 0.95 0.76 1qy6A1 VAL 41 H 0.01 0.49 0.35 -0.55 8.24 8.53 1qy6A1 VAL 41 HA -0.02 0.19 1.01 -0.75 4.13 4.56 1qy6A1 VAL 41 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1qy6A1 VAL 41 HG13 -0.03 0.03 -0.26 -0.04 0.97 0.68 1qy6A1 VAL 41 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67 1qy6A1 GLY 42 H -0.01 0.38 0.22 -0.55 8.43 8.47 1qy6A1 GLY 42 HA2 -0.02 0.26 0.48 -0.51 4.01 4.23 1qy6A1 GLY 42 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.70 1qy6A1 LYS 43 H -0.03 0.17 0.13 -0.55 8.42 8.14 1qy6A1 LYS 43 HA -0.04 0.16 0.37 -0.75 4.32 4.06 1qy6A1 LYS 43 HB2 -0.07 0.09 0.12 -0.04 1.87 1.97 1qy6A1 LYS 43 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.72 1qy6A1 LYS 43 HG2 -0.32 -0.02 -0.18 -0.04 1.46 0.89 1qy6A1 LYS 43 HG3 -0.17 0.03 -0.02 -0.04 1.46 1.26 1qy6A1 LYS 43 HD2 -0.15 0.04 0.00 -0.04 1.69 1.54 1qy6A1 LYS 43 HD3 -0.22 -0.02 -0.02 -0.04 1.68 1.38 1qy6A1 LYS 43 HE2 -1.03 -0.01 -0.03 -0.04 2.99 1.88 1qy6A1 LYS 43 HE3 -0.32 0.02 -0.01 -0.04 2.99 2.63 1qy6A1 ASP 44 H 0.01 0.00 -0.15 -0.55 8.40 7.71 1qy6A1 ASP 44 HA 0.09 0.15 0.91 -0.75 4.63 5.02 1qy6A1 ASP 44 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 1qy6A1 ASP 44 HB3 0.13 0.09 0.26 -0.04 2.70 3.14 1qy6A1 THR 45 H 0.03 0.04 -0.17 -0.55 8.28 7.63 1qy6A1 THR 45 HA 0.13 0.48 1.31 -0.75 4.39 5.56 1qy6A1 THR 45 HB 0.04 0.08 -0.06 -0.04 4.32 4.33 1qy6A1 THR 45 HG23 0.02 -0.01 -0.20 -0.04 1.22 1.00 1qy6A1 LEU 46 H 0.13 0.54 0.37 -0.55 8.37 8.87 1qy6A1 LEU 46 HA 0.06 0.19 0.92 -0.75 4.35 4.78 1qy6A1 LEU 46 HB2 0.09 0.02 -0.26 -0.04 1.64 1.45 1qy6A1 LEU 46 HB3 0.45 0.04 -0.04 -0.04 1.64 2.05 1qy6A1 LEU 46 HG 0.21 -0.01 -0.26 -0.04 1.64 1.54 1qy6A1 LEU 46 HD13 0.15 0.01 -0.46 -0.04 0.93 0.59 1qy6A1 LEU 46 HD23 0.05 0.02 -0.30 -0.04 0.89 0.62 1qy6A1 LEU 47 H 0.06 0.59 0.38 -0.55 8.37 8.85 1qy6A1 LEU 47 HA 0.06 0.27 1.20 -0.75 4.35 5.13 1qy6A1 LEU 47 HB2 0.03 0.01 0.16 -0.04 1.64 1.80 1qy6A1 LEU 47 HB3 0.05 0.01 0.10 -0.04 1.64 1.75 1qy6A1 LEU 47 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1qy6A1 LEU 47 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1qy6A1 LEU 47 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 1qy6A1 THR 48 H 0.06 0.51 0.36 -0.55 8.28 8.66 1qy6A1 THR 48 HA 0.07 0.19 0.62 -0.75 4.39 4.52 1qy6A1 THR 48 HB 0.08 0.11 -0.09 -0.04 4.32 4.38 1qy6A1 THR 48 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1qy6A1 ASN 49 H -0.02 0.16 0.12 -0.55 8.53 8.25 1qy6A1 ASN 49 HA 0.03 0.34 0.76 -0.75 4.76 5.14 1qy6A1 ASN 49 HB2 -0.46 -0.11 0.06 -0.04 2.88 2.33 1qy6A1 ASN 49 HB3 -0.10 -0.14 0.15 -0.04 2.79 2.67 1qy6A1 ASN 49 HD21 0.21 0.36 0.03 -0.04 7.03 7.59 1qy6A1 ASN 49 HD22 0.14 0.34 0.12 -0.04 7.74 8.29 1qy6A1 LYS 50 H 0.01 0.18 -0.14 -0.55 8.42 7.92 1qy6A1 LYS 50 HA -0.01 0.14 0.35 -0.75 4.32 4.04 1qy6A1 LYS 50 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1qy6A1 LYS 50 HB3 -0.00 0.06 -0.04 -0.04 1.79 1.76 1qy6A1 LYS 50 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1qy6A1 LYS 50 HG3 0.03 -0.12 -0.01 -0.04 1.46 1.31 1qy6A1 LYS 50 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1qy6A1 LYS 50 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1qy6A1 LYS 50 HE2 -0.02 -0.01 0.10 -0.04 2.99 3.02 1qy6A1 LYS 50 HE3 0.05 -0.07 0.25 -0.04 2.99 3.18 1qy6A1 HIS 51 H 0.04 0.10 -0.07 -0.55 8.41 7.94 1qy6A1 HIS 51 HA -0.07 0.13 0.38 -0.75 4.63 4.31 1qy6A1 HIS 51 HB2 -0.02 0.07 0.07 -0.04 3.26 3.34 1qy6A1 HIS 51 HB3 -0.01 0.01 0.08 -0.04 3.20 3.25 1qy6A1 HIS 51 HD2 0.23 0.04 -0.23 -0.04 6.97 6.96 1qy6A1 HIS 51 HE1 0.23 0.21 0.19 -0.04 7.75 8.34 1qy6A1 VAL 52 H -0.30 0.06 -0.54 -0.55 8.24 6.91 1qy6A1 VAL 52 HA -0.12 0.15 0.47 -0.75 4.13 3.87 1qy6A1 VAL 52 HB 0.17 0.02 -0.02 -0.04 2.12 2.25 1qy6A1 VAL 52 HG13 -0.12 0.03 0.02 -0.04 0.97 0.86 1qy6A1 VAL 52 HG23 0.11 0.04 -0.28 -0.04 0.95 0.78 1qy6A1 VAL 53 H -0.08 0.27 -0.26 -0.55 8.24 7.62 1qy6A1 VAL 53 HA -0.07 0.09 0.32 -0.75 4.13 3.72 1qy6A1 VAL 53 HB -0.05 0.07 0.08 -0.04 2.12 2.19 1qy6A1 VAL 53 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 1qy6A1 VAL 53 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 1qy6A1 ASP 54 H -0.11 0.38 -0.33 -0.55 8.40 7.80 1qy6A1 ASP 54 HA -0.12 0.01 0.38 -0.75 4.63 4.15 1qy6A1 ASP 54 HB2 -0.10 0.07 0.04 -0.04 2.71 2.68 1qy6A1 ASP 54 HB3 -0.13 -0.01 0.02 -0.04 2.70 2.53 1qy6A1 ALA 55 H -0.28 0.33 -0.62 -0.55 8.40 7.29 1qy6A1 ALA 55 HA -0.45 0.05 0.39 -0.75 4.34 3.57 1qy6A1 ALA 55 HB3 -0.54 0.05 0.07 -0.04 1.41 0.95 1qy6A1 THR 56 H -0.17 0.35 -0.54 -0.55 8.28 7.37 1qy6A1 THR 56 HA -0.03 0.14 0.45 -0.75 4.39 4.19 1qy6A1 THR 56 HB -0.03 0.31 -0.01 -0.04 4.32 4.55 1qy6A1 THR 56 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.00 1qy6A1 HIS 57 H -0.29 0.38 -0.37 -0.55 8.41 7.59 1qy6A1 HIS 57 HA -0.03 0.07 0.28 -0.75 4.63 4.20 1qy6A1 HIS 57 HB2 -0.02 0.21 -0.04 -0.04 3.26 3.37 1qy6A1 HIS 57 HB3 -0.02 -0.05 0.22 -0.04 3.20 3.31 1qy6A1 HIS 57 HD2 -0.01 0.05 -0.13 -0.04 6.97 6.82 1qy6A1 HIS 57 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.62 1qy6A1 GLY 58 H -0.03 0.09 -0.27 -0.55 8.43 7.67 1qy6A1 GLY 58 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.69 1qy6A1 GLY 58 HA3 0.00 0.16 0.57 -0.51 4.01 4.24 1qy6A1 ASP 59 H 0.01 0.40 -0.58 -0.55 8.40 7.69 1qy6A1 ASP 59 HA -0.06 0.22 0.89 -0.75 4.63 4.93 1qy6A1 ASP 59 HB2 0.02 0.04 -0.02 -0.04 2.71 2.71 1qy6A1 ASP 59 HB3 0.03 0.16 0.14 -0.04 2.70 2.99 1qy6A1 PRO 60 HA -0.11 0.06 0.38 -0.51 4.44 4.26 1qy6A1 PRO 60 HB2 -0.23 0.03 -0.45 -0.04 2.28 1.58 1qy6A1 PRO 60 HB3 -0.16 -0.04 -0.18 -0.04 2.02 1.60 1qy6A1 PRO 60 HG2 -0.53 0.06 -0.00 -0.04 2.03 1.51 1qy6A1 PRO 60 HG3 -0.22 0.12 -0.09 -0.04 2.03 1.81 1qy6A1 PRO 60 HD2 -0.17 0.13 0.27 -0.04 3.68 3.86 1qy6A1 PRO 60 HD3 -0.12 0.21 -0.03 -0.04 3.65 3.67 1qy6A1 HIS 61 H -0.26 0.11 -0.23 -0.55 8.41 7.48 1qy6A1 HIS 61 HA -0.01 0.21 0.43 -0.75 4.63 4.51 1qy6A1 HIS 61 HB2 0.00 -0.02 -0.01 -0.04 3.26 3.20 1qy6A1 HIS 61 HB3 0.01 0.00 0.10 -0.04 3.20 3.26 1qy6A1 HIS 61 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1qy6A1 HIS 61 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.75 1qy6A1 ALA 62 H 0.03 0.27 -0.64 -0.55 8.40 7.51 1qy6A1 ALA 62 HA 0.07 0.13 0.57 -0.75 4.34 4.35 1qy6A1 ALA 62 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 1qy6A1 LEU 63 H 0.01 0.48 -0.22 -0.55 8.37 8.09 1qy6A1 LEU 63 HA 0.04 0.16 0.91 -0.75 4.35 4.71 1qy6A1 LEU 63 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.52 1qy6A1 LEU 63 HB3 -0.04 0.01 0.14 -0.04 1.64 1.71 1qy6A1 LEU 63 HG 0.05 0.02 -0.17 -0.04 1.64 1.50 1qy6A1 LEU 63 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1qy6A1 LEU 63 HD23 0.12 0.01 -0.45 -0.04 0.89 0.53 1qy6A1 LYS 64 H 0.04 0.61 0.36 -0.55 8.42 8.88 1qy6A1 LYS 64 HA 0.00 0.30 1.04 -0.75 4.32 4.91 1qy6A1 LYS 64 HB2 0.05 -0.06 0.10 -0.04 1.87 1.93 1qy6A1 LYS 64 HB3 -0.31 -0.03 0.01 -0.04 1.79 1.42 1qy6A1 LYS 64 HG2 0.06 0.08 -0.11 -0.04 1.46 1.45 1qy6A1 LYS 64 HG3 0.10 -0.06 -0.04 -0.04 1.46 1.41 1qy6A1 LYS 64 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.46 1qy6A1 LYS 64 HD3 0.04 0.09 -0.31 -0.04 1.68 1.47 1qy6A1 LYS 64 HE2 0.05 -0.08 -0.05 -0.04 2.99 2.87 1qy6A1 LYS 64 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1qy6A1 ALA 65 H -0.27 0.57 0.35 -0.55 8.40 8.50 1qy6A1 ALA 65 HA -0.17 0.29 1.02 -0.75 4.34 4.72 1qy6A1 ALA 65 HB3 -0.26 -0.01 -0.15 -0.04 1.41 0.94 1qy6A1 PHE 66 H 0.05 0.67 0.19 -0.55 8.34 8.70 1qy6A1 PHE 66 HA -0.03 0.35 1.01 -0.75 4.62 5.20 1qy6A1 PHE 66 HB2 -0.15 -0.07 0.18 -0.04 3.15 3.07 1qy6A1 PHE 66 HB3 -0.37 0.03 0.01 -0.04 3.06 2.70 1qy6A1 PHE 66 HD2 -0.39 0.12 -0.23 -0.04 7.28 6.74 1qy6A1 PHE 66 HE2 -0.16 -0.01 -0.15 -0.04 7.38 7.02 1qy6A1 PHE 66 HZ -0.07 0.01 -0.11 -0.04 7.32 7.11 1qy6A1 PRO 67 HA 0.12 0.04 0.59 -0.51 4.44 4.68 1qy6A1 PRO 67 HB2 0.05 0.16 -0.08 -0.04 2.28 2.36 1qy6A1 PRO 67 HB3 -0.03 -0.03 -0.05 -0.04 2.02 1.88 1qy6A1 PRO 67 HG2 0.13 0.01 -0.02 -0.04 2.03 2.11 1qy6A1 PRO 67 HG3 -0.08 0.02 -0.05 -0.04 2.03 1.87 1qy6A1 PRO 67 HD2 0.17 0.26 0.09 -0.04 3.68 4.16 1qy6A1 PRO 67 HD3 -0.08 0.03 -0.19 -0.04 3.65 3.36 1qy6A1 SER 68 H 0.19 0.65 0.34 -0.55 8.46 9.09 1qy6A1 SER 68 HA 0.18 0.11 0.33 -0.75 4.49 4.36 1qy6A1 SER 68 HB2 0.12 -0.02 0.07 -0.04 3.95 4.08 1qy6A1 SER 68 HB3 0.09 -0.14 -0.07 -0.04 3.93 3.77 1qy6A1 ALA 69 H 0.25 0.14 -0.21 -0.55 8.40 8.03 1qy6A1 ALA 69 HA 0.29 -0.02 0.50 -0.75 4.34 4.36 1qy6A1 ALA 69 HB3 0.14 -0.01 0.04 -0.04 1.41 1.54 1qy6A1 ILE 70 H 0.08 0.42 0.45 -0.55 8.25 8.65 1qy6A1 ILE 70 HA 0.03 0.12 0.89 -0.75 4.18 4.46 1qy6A1 ILE 70 HB -0.03 -0.01 0.21 -0.04 1.89 2.02 1qy6A1 ILE 70 HG12 -0.01 -0.04 0.08 -0.04 1.49 1.48 1qy6A1 ILE 70 HG13 0.05 0.15 0.14 -0.04 1.21 1.51 1qy6A1 ILE 70 HG23 -0.05 -0.02 0.05 -0.04 0.93 0.87 1qy6A1 ILE 70 HD13 -0.01 -0.04 0.07 -0.04 0.88 0.86 1qy6A1 ASN 71 H -0.06 0.27 0.29 -0.55 8.53 8.47 1qy6A1 ASN 71 HA -0.03 0.25 0.12 -0.75 4.76 4.35 1qy6A1 ASN 71 HB2 -0.04 -0.11 0.10 -0.04 2.88 2.79 1qy6A1 ASN 71 HB3 -0.03 0.16 0.05 -0.04 2.79 2.92 1qy6A1 ASN 71 HD21 -0.06 -0.04 -0.10 -0.04 7.03 6.79 1qy6A1 ASN 71 HD22 -0.05 0.07 -0.19 -0.04 7.74 7.52 1qy6A1 GLN 72 H -0.08 0.23 0.05 -0.55 8.47 8.12 1qy6A1 GLN 72 HA -0.15 -0.04 0.28 -0.75 4.36 3.70 1qy6A1 GLN 72 HB2 -0.06 0.04 0.07 -0.04 2.15 2.15 1qy6A1 GLN 72 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.98 1qy6A1 GLN 72 HG2 -0.06 0.02 -0.19 -0.04 2.40 2.12 1qy6A1 GLN 72 HG3 -0.04 -0.04 -0.02 -0.04 2.39 2.25 1qy6A1 GLN 72 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1qy6A1 GLN 72 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1qy6A1 ASP 73 H -0.41 0.10 0.13 -0.55 8.40 7.68 1qy6A1 ASP 73 HA -0.56 -0.02 0.31 -0.75 4.63 3.60 1qy6A1 ASP 73 HB2 -0.16 0.24 -0.12 -0.04 2.71 2.63 1qy6A1 ASP 73 HB3 -0.15 -0.02 0.20 -0.04 2.70 2.69 1qy6A1 ASN 74 H -0.84 0.44 -0.28 -0.55 8.53 7.31 1qy6A1 ASN 74 HA -0.23 0.13 0.72 -0.75 4.76 4.62 1qy6A1 ASN 74 HB2 -0.16 0.09 -0.22 -0.04 2.88 2.55 1qy6A1 ASN 74 HB3 -0.16 -0.11 0.13 -0.04 2.79 2.61 1qy6A1 ASN 74 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.92 1qy6A1 ASN 74 HD22 -0.07 0.00 -0.04 -0.04 7.74 7.60 1qy6A1 TYR 75 H -0.17 0.21 -0.10 -0.55 8.29 7.67 1qy6A1 TYR 75 HA 0.06 0.23 0.83 -0.75 4.56 4.93 1qy6A1 TYR 75 HB2 0.11 -0.07 0.14 -0.04 3.06 3.20 1qy6A1 TYR 75 HB3 0.21 0.19 0.00 -0.04 2.98 3.34 1qy6A1 TYR 75 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 1qy6A1 TYR 75 HE2 -0.29 0.05 -0.08 -0.04 6.85 6.49 1qy6A1 PRO 76 HA 0.07 0.03 0.40 -0.51 4.44 4.43 1qy6A1 PRO 76 HB2 0.06 0.04 -0.01 -0.04 2.28 2.34 1qy6A1 PRO 76 HB3 0.04 -0.04 0.09 -0.04 2.02 2.08 1qy6A1 PRO 76 HG2 0.11 0.13 0.01 -0.04 2.03 2.24 1qy6A1 PRO 76 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 1qy6A1 PRO 76 HD2 0.18 0.14 0.16 -0.04 3.68 4.11 1qy6A1 PRO 76 HD3 0.07 0.08 0.03 -0.04 3.65 3.79 1qy6A1 ASN 77 H 0.17 0.18 -0.37 -0.55 8.53 7.97 1qy6A1 ASN 77 HA 0.10 0.17 0.88 -0.75 4.76 5.16 1qy6A1 ASN 77 HB2 0.18 0.15 -0.04 -0.04 2.88 3.12 1qy6A1 ASN 77 HB3 0.19 -0.08 0.06 -0.04 2.79 2.92 1qy6A1 ASN 77 HD21 0.08 -0.04 -0.17 -0.04 7.03 6.86 1qy6A1 ASN 77 HD22 0.12 0.29 -0.21 -0.04 7.74 7.90 1qy6A1 GLY 78 H 0.18 0.32 -0.22 -0.55 8.43 8.17 1qy6A1 GLY 78 HA2 0.18 -0.01 0.31 -0.51 4.01 3.98 1qy6A1 GLY 78 HA3 -0.01 0.03 0.47 -0.51 4.01 3.99 1qy6A1 GLY 79 H -0.17 0.09 0.22 -0.55 8.43 8.03 1qy6A1 GLY 79 HA2 -0.32 0.39 1.06 -0.51 4.01 4.63 1qy6A1 GLY 79 HA3 -0.54 -0.07 0.27 -0.51 4.01 3.17 1qy6A1 PHE 80 H -0.26 0.53 0.38 -0.55 8.34 8.44 1qy6A1 PHE 80 HA -0.10 0.13 0.88 -0.75 4.62 4.78 1qy6A1 PHE 80 HB2 -0.52 -0.04 0.01 -0.04 3.15 2.55 1qy6A1 PHE 80 HB3 -0.08 0.10 0.02 -0.04 3.06 3.05 1qy6A1 PHE 80 HD2 -0.17 0.14 -0.11 -0.04 7.28 7.10 1qy6A1 PHE 80 HE2 -0.08 0.11 -0.23 -0.04 7.38 7.14 1qy6A1 PHE 80 HZ -0.04 0.00 -0.21 -0.04 7.32 7.03 1qy6A1 THR 81 H 0.18 0.22 0.18 -0.55 8.28 8.32 1qy6A1 THR 81 HA 0.17 0.28 1.04 -0.75 4.39 5.13 1qy6A1 THR 81 HB 0.10 -0.05 0.13 -0.04 4.32 4.46 1qy6A1 THR 81 HG23 0.14 0.09 0.02 -0.04 1.22 1.42 1qy6A1 ALA 82 H 0.06 0.55 0.27 -0.55 8.40 8.74 1qy6A1 ALA 82 HA -0.51 0.04 0.55 -0.75 4.34 3.67 1qy6A1 ALA 82 HB3 -0.38 0.05 0.06 -0.04 1.41 1.10 1qy6A1 GLU 83 H -0.22 0.56 0.44 -0.55 8.60 8.84 1qy6A1 GLU 83 HA -0.12 0.17 0.92 -0.75 4.29 4.50 1qy6A1 GLU 83 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1qy6A1 GLU 83 HB3 0.05 0.01 -0.11 -0.04 1.99 1.90 1qy6A1 GLU 83 HG2 -0.02 0.05 -0.28 -0.04 2.34 2.05 1qy6A1 GLU 83 HG3 -0.04 0.00 -0.29 -0.04 2.34 1.98 1qy6A1 GLN 84 H -0.17 0.30 0.33 -0.55 8.47 8.38 1qy6A1 GLN 84 HA -0.10 0.15 0.78 -0.75 4.36 4.44 1qy6A1 GLN 84 HB2 -0.05 0.07 -0.20 -0.04 2.15 1.93 1qy6A1 GLN 84 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.87 1qy6A1 GLN 84 HG2 -0.04 0.03 -0.22 -0.04 2.40 2.12 1qy6A1 GLN 84 HG3 -0.04 0.03 0.09 -0.04 2.39 2.43 1qy6A1 GLN 84 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1qy6A1 GLN 84 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 1qy6A1 ILE 85 H -0.07 0.25 0.18 -0.55 8.25 8.06 1qy6A1 ILE 85 HA -0.06 0.32 1.13 -0.75 4.18 4.81 1qy6A1 ILE 85 HB -0.06 -0.00 0.04 -0.04 1.89 1.83 1qy6A1 ILE 85 HG12 -0.11 0.06 -0.13 -0.04 1.49 1.27 1qy6A1 ILE 85 HG13 -0.12 -0.12 -0.40 -0.04 1.21 0.52 1qy6A1 ILE 85 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1qy6A1 ILE 85 HD13 -0.09 0.00 -0.15 -0.04 0.88 0.61 1qy6A1 THR 86 H 0.01 0.67 0.29 -0.55 8.28 8.71 1qy6A1 THR 86 HA 0.04 0.16 0.91 -0.75 4.39 4.75 1qy6A1 THR 86 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 1qy6A1 THR 86 HG23 0.14 0.01 -0.12 -0.04 1.22 1.21 1qy6A1 LYS 87 H 0.07 0.18 0.11 -0.55 8.42 8.22 1qy6A1 LYS 87 HA 0.09 0.07 0.89 -0.75 4.32 4.62 1qy6A1 LYS 87 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1qy6A1 LYS 87 HB3 0.01 0.11 0.09 -0.04 1.79 1.96 1qy6A1 LYS 87 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 1qy6A1 LYS 87 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.31 1qy6A1 LYS 87 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1qy6A1 LYS 87 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1qy6A1 LYS 87 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1qy6A1 LYS 87 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1qy6A1 TYR 88 H 0.08 0.52 0.32 -0.55 8.29 8.67 1qy6A1 TYR 88 HA -0.98 -0.00 0.42 -0.75 4.56 3.24 1qy6A1 TYR 88 HB2 -0.38 -0.01 0.04 -0.04 3.06 2.67 1qy6A1 TYR 88 HB3 -0.22 0.17 0.17 -0.04 2.98 3.07 1qy6A1 TYR 88 HD2 -1.03 0.17 -0.02 -0.04 7.15 6.23 1qy6A1 TYR 88 HE2 -0.18 -0.04 -0.03 -0.04 6.85 6.56 1qy6A1 SER 89 H -0.55 0.07 0.17 -0.55 8.46 7.60 1qy6A1 SER 89 HA -0.23 0.19 0.54 -0.75 4.49 4.23 1qy6A1 SER 89 HB2 -0.15 -0.00 0.09 -0.04 3.95 3.85 1qy6A1 SER 89 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 1qy6A1 GLY 90 H -2.35 -0.07 -0.21 -0.55 8.43 5.26 1qy6A1 GLY 90 HA2 -0.38 0.17 0.57 -0.51 4.01 3.86 1qy6A1 GLY 90 HA3 -0.74 -0.12 0.31 -0.51 4.01 2.95 1qy6A1 GLU 91 H -0.08 0.05 0.13 -0.55 8.60 8.14 1qy6A1 GLU 91 HA -0.09 0.21 0.44 -0.75 4.29 4.09 1qy6A1 GLU 91 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.04 1qy6A1 GLU 91 HB3 -0.06 0.02 0.01 -0.04 1.99 1.93 1qy6A1 GLU 91 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.24 1qy6A1 GLU 91 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 1qy6A1 GLY 92 H 0.19 -0.08 -0.15 -0.55 8.43 7.85 1qy6A1 GLY 92 HA2 0.03 -0.00 0.32 -0.51 4.01 3.84 1qy6A1 GLY 92 HA3 0.16 -0.00 0.23 -0.51 4.01 3.89 1qy6A1 ASP 93 H -0.06 0.11 0.12 -0.55 8.40 8.02 1qy6A1 ASP 93 HA 0.01 0.13 0.55 -0.75 4.63 4.56 1qy6A1 ASP 93 HB2 -0.19 0.09 0.18 -0.04 2.71 2.74 1qy6A1 ASP 93 HB3 0.04 0.01 0.27 -0.04 2.70 2.99 1qy6A1 LEU 94 H 0.07 0.62 0.23 -0.55 8.37 8.74 1qy6A1 LEU 94 HA 0.05 0.28 0.99 -0.75 4.35 4.92 1qy6A1 LEU 94 HB2 -0.01 -0.05 -0.31 -0.04 1.64 1.24 1qy6A1 LEU 94 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1qy6A1 LEU 94 HG -0.11 -0.06 -0.11 -0.04 1.64 1.31 1qy6A1 LEU 94 HD13 -0.01 -0.00 -0.31 -0.04 0.93 0.57 1qy6A1 LEU 94 HD23 0.04 0.02 0.06 -0.04 0.89 0.97 1qy6A1 ALA 95 H 0.05 0.68 0.31 -0.55 8.40 8.89 1qy6A1 ALA 95 HA 0.11 0.12 0.82 -0.75 4.34 4.63 1qy6A1 ALA 95 HB3 0.03 0.01 -0.26 -0.04 1.41 1.15 1qy6A1 ILE 96 H 0.11 0.81 0.35 -0.55 8.25 8.97 1qy6A1 ILE 96 HA 0.07 0.23 1.01 -0.75 4.18 4.73 1qy6A1 ILE 96 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 1qy6A1 ILE 96 HG12 0.12 0.01 -0.11 -0.04 1.49 1.47 1qy6A1 ILE 96 HG13 0.27 -0.07 -0.14 -0.04 1.21 1.23 1qy6A1 ILE 96 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1qy6A1 ILE 96 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.63 1qy6A1 VAL 97 H 0.03 0.66 0.34 -0.55 8.24 8.72 1qy6A1 VAL 97 HA -0.12 0.25 1.13 -0.75 4.13 4.64 1qy6A1 VAL 97 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 1qy6A1 VAL 97 HG13 -0.61 0.01 -0.18 -0.04 0.97 0.14 1qy6A1 VAL 97 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 1qy6A1 LYS 98 H -0.18 0.68 0.38 -0.55 8.42 8.74 1qy6A1 LYS 98 HA 0.02 0.33 1.04 -0.75 4.32 4.95 1qy6A1 LYS 98 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 1qy6A1 LYS 98 HB3 -0.06 -0.09 0.14 -0.04 1.79 1.74 1qy6A1 LYS 98 HG2 0.03 0.08 -0.12 -0.04 1.46 1.41 1qy6A1 LYS 98 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 1qy6A1 LYS 98 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1qy6A1 LYS 98 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1qy6A1 LYS 98 HE2 0.04 0.05 -0.05 -0.04 2.99 2.99 1qy6A1 LYS 98 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1qy6A1 PHE 99 H 0.23 0.60 0.34 -0.55 8.34 8.96 1qy6A1 PHE 99 HA 0.03 0.09 1.08 -0.75 4.62 5.07 1qy6A1 PHE 99 HB2 -0.04 -0.09 0.00 -0.04 3.15 2.99 1qy6A1 PHE 99 HB3 0.07 0.17 -0.05 -0.04 3.06 3.21 1qy6A1 PHE 99 HD2 -0.00 0.06 -0.51 -0.04 7.28 6.79 1qy6A1 PHE 99 HE2 -0.03 0.03 -0.26 -0.04 7.38 7.07 1qy6A1 PHE 99 HZ -0.03 -0.01 -0.29 -0.04 7.32 6.95 1qy6A1 SER 100 H 0.20 0.44 0.25 -0.55 8.46 8.80 1qy6A1 SER 100 HA 0.10 0.08 0.70 -0.75 4.49 4.62 1qy6A1 SER 100 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 1qy6A1 SER 100 HB3 0.08 -0.07 0.07 -0.04 3.93 3.97 1qy6A1 PRO 101 HA 0.01 0.14 0.53 -0.51 4.44 4.61 1qy6A1 PRO 101 HB2 -0.13 -0.01 -0.10 -0.04 2.28 2.00 1qy6A1 PRO 101 HB3 -0.56 -0.01 -0.15 -0.04 2.02 1.25 1qy6A1 PRO 101 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1qy6A1 PRO 101 HG3 -0.08 0.03 0.03 -0.04 2.03 1.96 1qy6A1 PRO 101 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 1qy6A1 PRO 101 HD3 -0.04 0.11 0.16 -0.04 3.65 3.83 1qy6A1 ASN 102 H 0.03 0.39 0.26 -0.55 8.53 8.66 1qy6A1 ASN 102 HA -0.13 0.24 0.80 -0.75 4.76 4.92 1qy6A1 ASN 102 HB2 -0.36 -0.08 0.28 -0.04 2.88 2.68 1qy6A1 ASN 102 HB3 -0.83 0.17 0.15 -0.04 2.79 2.24 1qy6A1 ASN 102 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.91 1qy6A1 ASN 102 HD22 -0.51 0.20 0.01 -0.04 7.74 7.40 1qy6A1 GLU 103 H -0.13 0.21 0.20 -0.55 8.60 8.33 1qy6A1 GLU 103 HA -0.04 0.11 0.40 -0.75 4.29 4.00 1qy6A1 GLN 104 H -0.06 0.04 -0.31 -0.55 8.47 7.59 1qy6A1 GLN 104 HA -0.01 0.19 0.66 -0.75 4.36 4.45 1qy6A1 GLN 104 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.08 1qy6A1 GLN 104 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1qy6A1 GLN 104 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 1qy6A1 GLN 104 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.38 1qy6A1 GLN 104 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1qy6A1 GLN 104 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1qy6A1 ASN 105 H -0.03 0.63 -0.46 -0.55 8.53 8.12 1qy6A1 ASN 105 HA -0.04 0.09 0.24 -0.75 4.76 4.30 1qy6A1 ASN 105 HB2 0.01 0.22 0.02 -0.04 2.88 3.09 1qy6A1 ASN 105 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 1qy6A1 ASN 105 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 1qy6A1 ASN 105 HD22 0.00 0.04 -0.20 -0.04 7.74 7.54 1qy6A1 LYS 106 H 0.00 -0.07 -0.26 -0.55 8.42 7.54 1qy6A1 LYS 106 HA 0.07 0.20 0.77 -0.75 4.32 4.61 1qy6A1 LYS 106 HB2 0.09 -0.10 -0.02 -0.04 1.87 1.79 1qy6A1 LYS 106 HB3 0.15 0.08 -0.05 -0.04 1.79 1.93 1qy6A1 LYS 106 HG2 0.04 0.11 -0.21 -0.04 1.46 1.36 1qy6A1 LYS 106 HG3 0.06 0.02 -0.06 -0.04 1.46 1.44 1qy6A1 LYS 106 HD2 0.08 -0.00 -0.03 -0.04 1.69 1.70 1qy6A1 LYS 106 HD3 0.08 0.03 -0.00 -0.04 1.68 1.75 1qy6A1 LYS 106 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 1qy6A1 LYS 106 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 1qy6A1 HIS 107 H 0.19 0.16 0.16 -0.55 8.41 8.38 1qy6A1 HIS 107 HA 0.09 0.17 0.79 -0.75 4.63 4.93 1qy6A1 HIS 107 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 1qy6A1 HIS 107 HB3 -0.02 0.23 0.09 -0.04 3.20 3.45 1qy6A1 HIS 107 HD2 0.04 0.04 -0.00 -0.04 6.97 6.99 1qy6A1 HIS 107 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73 1qy6A1 ILE 108 H -0.24 0.22 0.14 -0.55 8.25 7.82 1qy6A1 ILE 108 HA -1.05 0.09 0.29 -0.75 4.18 2.76 1qy6A1 ILE 108 HB -1.31 0.03 0.02 -0.04 1.89 0.58 1qy6A1 ILE 108 HG12 -0.44 0.01 -0.21 -0.04 1.49 0.81 1qy6A1 ILE 108 HG13 -0.90 0.04 -0.02 -0.04 1.21 0.29 1qy6A1 ILE 108 HG23 -0.22 0.03 -0.14 -0.04 0.93 0.56 1qy6A1 ILE 108 HD13 -0.84 -0.01 -0.18 -0.04 0.88 -0.19 1qy6A1 GLY 109 H -0.06 0.52 -0.08 -0.55 8.43 8.26 1qy6A1 GLY 109 HA2 -0.07 0.15 0.48 -0.51 4.01 4.06 1qy6A1 GLY 109 HA3 -0.04 0.01 0.30 -0.51 4.01 3.77 1qy6A1 GLU 110 H 0.00 0.37 -0.42 -0.55 8.60 8.00 1qy6A1 GLU 110 HA 0.02 0.21 0.90 -0.75 4.29 4.66 1qy6A1 GLU 110 HB2 0.10 -0.00 0.13 -0.04 2.09 2.28 1qy6A1 GLU 110 HB3 0.06 0.00 0.04 -0.04 1.99 2.06 1qy6A1 GLU 110 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 1qy6A1 GLU 110 HG3 0.09 -0.08 -0.07 -0.04 2.34 2.24 1qy6A1 VAL 111 H 0.02 0.27 0.05 -0.55 8.24 8.03 1qy6A1 VAL 111 HA 0.06 0.06 0.51 -0.75 4.13 4.00 1qy6A1 VAL 111 HB 0.11 -0.00 0.07 -0.04 2.12 2.25 1qy6A1 VAL 111 HG13 0.18 0.01 -0.03 -0.04 0.97 1.09 1qy6A1 VAL 111 HG23 0.08 0.04 -0.07 -0.04 0.95 0.96 1qy6A1 VAL 112 H -0.01 0.17 -0.37 -0.55 8.24 7.49 1qy6A1 VAL 112 HA 0.02 0.12 0.60 -0.75 4.13 4.12 1qy6A1 VAL 112 HB -0.03 0.07 -0.12 -0.04 2.12 2.00 1qy6A1 VAL 112 HG13 0.01 -0.04 -0.49 -0.04 0.97 0.40 1qy6A1 VAL 112 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 1qy6A1 LYS 113 H 0.01 0.11 -0.02 -0.55 8.42 7.98 1qy6A1 LYS 113 HA 0.00 0.21 0.64 -0.75 4.32 4.42 1qy6A1 LYS 113 HB2 0.01 -0.04 0.02 -0.04 1.87 1.81 1qy6A1 LYS 113 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1qy6A1 LYS 113 HG2 0.00 0.23 -0.18 -0.04 1.46 1.47 1qy6A1 LYS 113 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1qy6A1 LYS 113 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 1qy6A1 LYS 113 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1qy6A1 LYS 113 HE2 -0.00 0.09 -0.06 -0.04 2.99 2.98 1qy6A1 LYS 113 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1qy6A1 PRO 114 HA -0.00 0.07 0.24 -0.51 4.44 4.24 1qy6A1 PRO 114 HB2 -0.02 0.04 -0.12 -0.04 2.28 2.14 1qy6A1 PRO 114 HB3 -0.02 -0.16 -0.36 -0.04 2.02 1.44 1qy6A1 PRO 114 HG2 -0.02 -0.08 -0.11 -0.04 2.03 1.77 1qy6A1 PRO 114 HG3 -0.02 0.04 -0.12 -0.04 2.03 1.89 1qy6A1 PRO 114 HD2 -0.01 0.01 0.14 -0.04 3.68 3.78 1qy6A1 PRO 114 HD3 -0.01 0.50 0.31 -0.04 3.65 4.41 1qy6A1 ALA 115 H 0.02 0.46 0.32 -0.55 8.40 8.65 1qy6A1 ALA 115 HA 0.06 0.09 0.55 -0.75 4.34 4.29 1qy6A1 ALA 115 HB3 0.09 -0.02 0.10 -0.04 1.41 1.54 1qy6A1 THR 116 H 0.04 0.16 0.25 -0.55 8.28 8.17 1qy6A1 THR 116 HA -0.07 0.25 0.80 -0.75 4.39 4.62 1qy6A1 THR 116 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1qy6A1 THR 116 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1qy6A1 MET 117 H -0.26 0.80 0.42 -0.55 8.47 8.88 1qy6A1 MET 117 HA -0.21 0.08 0.88 -0.75 4.52 4.51 1qy6A1 MET 117 HB2 -1.51 -0.06 0.04 -0.04 2.15 0.58 1qy6A1 MET 117 HB3 -0.80 0.04 0.04 -0.04 2.03 1.28 1qy6A1 MET 117 HG2 -0.42 0.15 0.01 -0.04 2.63 2.32 1qy6A1 MET 117 HG3 -0.74 -0.04 -0.09 -0.04 2.56 1.64 1qy6A1 MET 117 HE3 -0.14 -0.00 -0.09 -0.04 2.10 1.82 1qy6A1 SER 118 H -0.07 0.66 0.27 -0.55 8.46 8.77 1qy6A1 SER 118 HA 0.04 0.05 0.66 -0.75 4.49 4.48 1qy6A1 SER 118 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.84 1qy6A1 SER 118 HB3 0.03 0.18 0.00 -0.04 3.93 4.10 1qy6A1 ASN 119 H 0.08 0.09 0.19 -0.55 8.53 8.35 1qy6A1 ASN 119 HA 0.15 0.25 0.61 -0.75 4.76 5.01 1qy6A1 ASN 119 HB2 0.06 -0.08 0.12 -0.04 2.88 2.93 1qy6A1 ASN 119 HB3 0.03 0.03 0.06 -0.04 2.79 2.87 1qy6A1 ASN 119 HD21 0.06 0.12 -0.08 -0.04 7.03 7.09 1qy6A1 ASN 119 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 1qy6A1 ASN 120 H 0.06 -0.04 -0.15 -0.55 8.53 7.85 1qy6A1 ASN 120 HA 0.10 -0.08 0.27 -0.75 4.76 4.29 1qy6A1 ASN 120 HB2 -0.12 0.26 -0.34 -0.04 2.88 2.64 1qy6A1 ASN 120 HB3 0.06 -0.02 0.16 -0.04 2.79 2.96 1qy6A1 ASN 120 HD21 -0.22 0.08 0.12 -0.04 7.03 6.98 1qy6A1 ASN 120 HD22 -0.40 0.55 -0.02 -0.04 7.74 7.83 1qy6A1 ALA 121 H 0.05 -0.02 -0.33 -0.55 8.40 7.56 1qy6A1 ALA 121 HA 0.05 0.18 0.44 -0.75 4.34 4.25 1qy6A1 ALA 121 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1qy6A1 GLU 122 H 0.06 -0.09 -0.19 -0.55 8.60 7.83 1qy6A1 GLU 122 HA 0.04 0.31 0.87 -0.75 4.29 4.76 1qy6A1 GLU 122 HB2 0.04 -0.07 -0.02 -0.04 2.09 1.99 1qy6A1 GLU 122 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1qy6A1 GLU 122 HG2 0.02 0.11 -0.12 -0.04 2.34 2.31 1qy6A1 GLU 122 HG3 0.03 -0.14 -0.22 -0.04 2.34 1.97 1qy6A1 THR 123 H 0.11 0.07 -0.35 -0.55 8.28 7.57 1qy6A1 THR 123 HA 0.07 0.01 0.42 -0.75 4.39 4.14 1qy6A1 THR 123 HB 0.30 0.12 0.03 -0.04 4.32 4.74 1qy6A1 THR 123 HG23 0.14 0.01 -0.12 -0.04 1.22 1.20 1qy6A1 GLN 124 H 0.02 0.18 0.21 -0.55 8.47 8.34 1qy6A1 GLN 124 HA -0.03 0.11 0.58 -0.75 4.36 4.26 1qy6A1 GLN 124 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 1qy6A1 GLN 124 HB3 0.00 0.10 -0.10 -0.04 2.02 1.98 1qy6A1 GLN 124 HG2 0.02 0.18 -0.11 -0.04 2.40 2.45 1qy6A1 GLN 124 HG3 0.01 -0.03 -0.08 -0.04 2.39 2.25 1qy6A1 GLN 124 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1qy6A1 GLN 124 HE22 0.02 0.11 -0.07 -0.04 7.69 7.70 1qy6A1 THR 125 H -0.04 0.13 0.09 -0.55 8.28 7.91 1qy6A1 THR 125 HA -0.02 -0.02 0.31 -0.75 4.39 3.91 1qy6A1 THR 125 HB -0.03 0.01 0.06 -0.04 4.32 4.33 1qy6A1 THR 125 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1qy6A1 ASN 126 H 0.02 0.65 0.30 -0.55 8.53 8.94 1qy6A1 ASN 126 HA 0.02 0.06 0.39 -0.75 4.76 4.48 1qy6A1 ASN 126 HB2 0.01 0.37 0.20 -0.04 2.88 3.42 1qy6A1 ASN 126 HB3 0.01 -0.05 0.19 -0.04 2.79 2.90 1qy6A1 ASN 126 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1qy6A1 ASN 126 HD22 0.00 0.05 -0.13 -0.04 7.74 7.63 1qy6A1 GLN 127 H 0.02 0.21 -0.10 -0.55 8.47 8.05 1qy6A1 GLN 127 HA 0.02 0.13 0.66 -0.75 4.36 4.41 1qy6A1 GLN 127 HB2 0.03 -0.04 0.10 -0.04 2.15 2.20 1qy6A1 GLN 127 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1qy6A1 GLN 127 HG2 0.02 0.02 -0.00 -0.04 2.40 2.39 1qy6A1 GLN 127 HG3 0.01 0.17 -0.10 -0.04 2.39 2.44 1qy6A1 GLN 127 HE21 0.03 0.12 0.02 -0.04 6.97 7.10 1qy6A1 GLN 127 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1qy6A1 ASN 128 H 0.02 0.10 0.22 -0.55 8.53 8.32 1qy6A1 ASN 128 HA 0.02 0.22 0.77 -0.75 4.76 5.01 1qy6A1 ASN 128 HB2 0.01 -0.08 0.17 -0.04 2.88 2.94 1qy6A1 ASN 128 HB3 0.01 0.08 0.07 -0.04 2.79 2.91 1qy6A1 ASN 128 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1qy6A1 ASN 128 HD22 0.01 -0.04 0.07 -0.04 7.74 7.75 1qy6A1 ILE 129 H 0.01 0.62 0.39 -0.55 8.25 8.72 1qy6A1 ILE 129 HA 0.02 0.18 0.87 -0.75 4.18 4.50 1qy6A1 ILE 129 HB -0.02 0.07 0.04 -0.04 1.89 1.93 1qy6A1 ILE 129 HG12 -0.01 -0.02 -0.23 -0.04 1.49 1.18 1qy6A1 ILE 129 HG13 -0.10 -0.01 -0.41 -0.04 1.21 0.65 1qy6A1 ILE 129 HG23 0.04 -0.03 -0.29 -0.04 0.93 0.61 1qy6A1 ILE 129 HD13 -0.17 -0.02 -0.31 -0.04 0.88 0.35 1qy6A1 THR 130 H 0.05 0.51 0.32 -0.55 8.28 8.61 1qy6A1 THR 130 HA 0.01 0.36 0.95 -0.75 4.39 4.95 1qy6A1 THR 130 HB 0.12 0.00 -0.05 -0.04 4.32 4.36 1qy6A1 THR 130 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.98 1qy6A1 VAL 131 H -0.01 0.60 0.28 -0.55 8.24 8.56 1qy6A1 VAL 131 HA -0.02 0.29 0.92 -0.75 4.13 4.57 1qy6A1 VAL 131 HB -0.16 0.01 0.07 -0.04 2.12 1.99 1qy6A1 VAL 131 HG13 -0.18 0.01 -0.25 -0.04 0.97 0.52 1qy6A1 VAL 131 HG23 -0.40 -0.03 -0.26 -0.04 0.95 0.23 1qy6A1 THR 132 H 0.14 0.45 0.16 -0.55 8.28 8.49 1qy6A1 THR 132 HA 0.11 0.31 1.19 -0.75 4.39 5.25 1qy6A1 THR 132 HB 0.39 0.03 0.10 -0.04 4.32 4.79 1qy6A1 THR 132 HG23 0.17 0.02 -0.19 -0.04 1.22 1.18 1qy6A1 GLY 133 H 0.04 0.54 0.32 -0.55 8.43 8.77 1qy6A1 GLY 133 HA2 0.06 0.12 0.47 -0.51 4.01 4.14 1qy6A1 GLY 133 HA3 0.12 -0.02 0.38 -0.51 4.01 3.97 1qy6A1 TYR 134 H 0.32 0.19 -0.01 -0.55 8.29 8.24 1qy6A1 TYR 134 HA 0.19 0.38 1.02 -0.75 4.56 5.40 1qy6A1 TYR 134 HB2 0.26 0.08 0.11 -0.04 3.06 3.47 1qy6A1 TYR 134 HB3 0.17 -0.04 -0.04 -0.04 2.98 3.03 1qy6A1 TYR 134 HD2 0.11 -0.04 -0.35 -0.04 7.15 6.83 1qy6A1 TYR 134 HE2 0.09 0.15 -0.51 -0.04 6.85 6.54 1qy6A1 PRO 135 HA 0.02 -0.01 0.29 -0.51 4.44 4.23 1qy6A1 PRO 135 HB2 -0.20 -0.10 -0.12 -0.04 2.28 1.82 1qy6A1 PRO 135 HB3 -0.09 -0.03 -0.05 -0.04 2.02 1.81 1qy6A1 PRO 135 HG2 -0.40 0.03 0.01 -0.04 2.03 1.63 1qy6A1 PRO 135 HG3 -0.33 0.03 -0.07 -0.04 2.03 1.62 1qy6A1 PRO 135 HD2 0.20 0.37 0.26 -0.04 3.68 4.46 1qy6A1 PRO 135 HD3 0.07 0.09 -0.15 -0.04 3.65 3.61 1qy6A1 GLY 136 H -0.01 0.55 0.17 -0.55 8.43 8.60 1qy6A1 GLY 136 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 1qy6A1 GLY 136 HA3 -0.01 0.08 0.39 -0.51 4.01 3.97 1qy6A1 ASP 137 H -0.12 0.01 -0.39 -0.55 8.40 7.35 1qy6A1 ASP 137 HA -0.07 0.20 0.77 -0.75 4.63 4.78 1qy6A1 ASP 137 HB2 -0.11 0.02 0.10 -0.04 2.71 2.68 1qy6A1 ASP 137 HB3 -0.09 -0.06 -0.01 -0.04 2.70 2.50 1qy6A1 LYS 138 H -0.14 0.26 -0.37 -0.55 8.42 7.62 1qy6A1 LYS 138 HA -0.18 0.14 0.72 -0.75 4.32 4.24 1qy6A1 LYS 138 HB2 -0.27 0.18 -0.06 -0.04 1.87 1.69 1qy6A1 LYS 138 HB3 -0.16 0.03 0.04 -0.04 1.79 1.66 1qy6A1 LYS 138 HG2 -0.67 -0.19 -0.28 -0.04 1.46 0.28 1qy6A1 LYS 138 HG3 -2.08 0.01 -0.14 -0.04 1.46 -0.79 1qy6A1 LYS 138 HD2 -1.00 0.02 -0.06 -0.04 1.69 0.61 1qy6A1 LYS 138 HD3 -0.49 0.11 -0.19 -0.04 1.68 1.06 1qy6A1 LYS 138 HE2 -0.66 -0.06 -0.18 -0.04 2.99 2.04 1qy6A1 LYS 138 HE3 -1.77 -0.01 -0.15 -0.04 2.99 1.02 1qy6A1 PRO 139 HA 0.03 -0.01 0.39 -0.51 4.44 4.33 1qy6A1 PRO 139 HB2 0.11 0.06 -0.00 -0.04 2.28 2.41 1qy6A1 PRO 139 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 1qy6A1 PRO 139 HG2 0.14 0.03 0.05 -0.04 2.03 2.21 1qy6A1 PRO 139 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 1qy6A1 PRO 139 HD2 0.32 0.11 0.12 -0.04 3.68 4.18 1qy6A1 PRO 139 HD3 0.06 0.10 0.16 -0.04 3.65 3.93 1qy6A1 VAL 140 H 0.01 0.04 0.14 -0.55 8.24 7.89 1qy6A1 VAL 140 HA 0.01 0.08 0.33 -0.75 4.13 3.79 1qy6A1 VAL 140 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 1qy6A1 VAL 140 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1qy6A1 VAL 140 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 1qy6A1 ALA 141 H -0.13 0.14 0.07 -0.55 8.40 7.93 1qy6A1 ALA 141 HA -0.49 0.05 0.19 -0.75 4.34 3.33 1qy6A1 ALA 141 HB3 -0.45 -0.01 -0.28 -0.04 1.41 0.63 1qy6A1 THR 142 H 0.21 0.27 -0.21 -0.55 8.28 7.99 1qy6A1 THR 142 HA 0.11 0.39 0.81 -0.75 4.39 4.94 1qy6A1 THR 142 HB 0.08 -0.03 -0.02 -0.04 4.32 4.30 1qy6A1 THR 142 HG23 0.08 0.05 -0.10 -0.04 1.22 1.22 1qy6A1 MET 143 H -0.13 0.29 0.18 -0.55 8.47 8.26 1qy6A1 MET 143 HA -0.57 0.25 0.70 -0.75 4.52 4.14 1qy6A1 MET 143 HB2 -0.32 0.15 0.04 -0.04 2.15 1.98 1qy6A1 MET 143 HB3 -0.28 0.00 0.18 -0.04 2.03 1.89 1qy6A1 MET 143 HG2 -0.22 -0.07 -0.20 -0.04 2.63 2.10 1qy6A1 MET 143 HG3 -0.42 -0.00 -0.07 -0.04 2.56 2.02 1qy6A1 MET 143 HE3 0.10 0.07 -0.04 -0.04 2.10 2.19 1qy6A1 TRP 144 H 0.05 0.66 0.41 -0.55 7.97 8.54 1qy6A1 TRP 144 HA -0.09 0.23 1.07 -0.75 4.62 5.07 1qy6A1 TRP 144 HB2 -0.07 -0.02 0.02 -0.04 3.23 3.11 1qy6A1 TRP 144 HB3 -0.05 -0.05 -0.14 -0.04 3.23 2.94 1qy6A1 TRP 144 HD1 -0.09 0.34 -0.40 -0.04 7.22 7.03 1qy6A1 TRP 144 HE1 -0.04 0.03 -0.18 -0.04 10.20 9.97 1qy6A1 TRP 144 HE3 -0.05 -0.04 -0.52 -0.04 7.59 6.93 1qy6A1 TRP 144 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.33 1qy6A1 TRP 144 HZ3 -0.08 0.08 -0.11 -0.04 7.13 6.98 1qy6A1 TRP 144 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.06 1qy6A1 GLU 145 H 0.11 0.71 0.35 -0.55 8.60 9.23 1qy6A1 GLU 145 HA 0.13 0.14 0.86 -0.75 4.29 4.66 1qy6A1 GLU 145 HB2 0.10 0.01 -0.01 -0.04 2.09 2.14 1qy6A1 GLU 145 HB3 0.11 -0.03 0.14 -0.04 1.99 2.17 1qy6A1 GLU 145 HG2 0.13 0.01 -0.29 -0.04 2.34 2.15 1qy6A1 GLU 145 HG3 0.19 -0.01 -0.11 -0.04 2.34 2.37 1qy6A1 SER 146 H 0.08 0.54 0.27 -0.55 8.46 8.81 1qy6A1 SER 146 HA 0.08 0.27 1.04 -0.75 4.49 5.12 1qy6A1 SER 146 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1qy6A1 SER 146 HB3 -0.03 -0.07 0.18 -0.04 3.93 3.97 1qy6A1 LYS 147 H 0.06 0.60 0.36 -0.55 8.42 8.88 1qy6A1 LYS 147 HA 0.02 0.24 1.09 -0.75 4.32 4.91 1qy6A1 LYS 147 HB2 0.07 -0.00 0.14 -0.04 1.87 2.04 1qy6A1 LYS 147 HB3 0.04 0.00 0.05 -0.04 1.79 1.85 1qy6A1 LYS 147 HG2 0.06 0.01 -0.09 -0.04 1.46 1.40 1qy6A1 LYS 147 HG3 0.10 -0.08 -0.33 -0.04 1.46 1.10 1qy6A1 LYS 147 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.67 1qy6A1 LYS 147 HD3 0.18 0.04 -0.06 -0.04 1.68 1.80 1qy6A1 LYS 147 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.93 1qy6A1 LYS 147 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 1qy6A1 GLY 148 H 0.00 0.59 0.34 -0.55 8.43 8.82 1qy6A1 GLY 148 HA2 0.03 0.10 0.42 -0.51 4.01 4.05 1qy6A1 GLY 148 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 1qy6A1 LYS 149 H 0.06 0.10 0.18 -0.55 8.42 8.20 1qy6A1 LYS 149 HA 0.03 0.32 1.01 -0.75 4.32 4.93 1qy6A1 LYS 149 HB2 0.05 -0.06 -0.02 -0.04 1.87 1.79 1qy6A1 LYS 149 HB3 0.04 0.06 -0.09 -0.04 1.79 1.76 1qy6A1 LYS 149 HG2 0.03 0.07 -0.31 -0.04 1.46 1.21 1qy6A1 LYS 149 HG3 0.03 -0.09 -0.34 -0.04 1.46 1.02 1qy6A1 LYS 149 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1qy6A1 LYS 149 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 1qy6A1 LYS 149 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1qy6A1 LYS 149 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1qy6A1 ILE 150 H 0.05 0.48 0.22 -0.55 8.25 8.45 1qy6A1 ILE 150 HA 0.16 0.15 0.68 -0.75 4.18 4.42 1qy6A1 ILE 150 HB 0.03 -0.08 0.22 -0.04 1.89 2.01 1qy6A1 ILE 150 HG12 0.13 0.01 -0.08 -0.04 1.49 1.50 1qy6A1 ILE 150 HG13 0.06 0.08 -0.03 -0.04 1.21 1.29 1qy6A1 ILE 150 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 1qy6A1 ILE 150 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1qy6A1 THR 151 H 0.09 0.65 0.42 -0.55 8.28 8.89 1qy6A1 THR 151 HA 0.04 0.17 0.99 -0.75 4.39 4.85 1qy6A1 THR 151 HB 0.04 0.02 0.08 -0.04 4.32 4.42 1qy6A1 THR 151 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1qy6A1 TYR 152 H 0.07 0.24 0.20 -0.55 8.29 8.25 1qy6A1 TYR 152 HA -0.08 0.12 0.64 -0.75 4.56 4.49 1qy6A1 TYR 152 HB2 -0.12 0.19 -0.25 -0.04 3.06 2.83 1qy6A1 TYR 152 HB3 -0.16 -0.13 -0.02 -0.04 2.98 2.63 1qy6A1 TYR 152 HD2 -0.11 -0.02 -0.22 -0.04 7.15 6.75 1qy6A1 TYR 152 HE2 -0.06 0.00 -0.13 -0.04 6.85 6.61 1qy6A1 LEU 153 H -0.47 0.28 0.11 -0.55 8.37 7.74 1qy6A1 LEU 153 HA -0.29 0.26 0.89 -0.75 4.35 4.46 1qy6A1 LEU 153 HB2 -0.24 -0.05 0.05 -0.04 1.64 1.36 1qy6A1 LEU 153 HB3 -0.33 0.05 -0.05 -0.04 1.64 1.26 1qy6A1 LEU 153 HG -0.22 -0.07 -0.35 -0.04 1.64 0.96 1qy6A1 LEU 153 HD13 -0.21 -0.02 -0.24 -0.04 0.93 0.42 1qy6A1 LEU 153 HD23 -0.90 0.03 -0.03 -0.04 0.89 -0.06 1qy6A1 LYS 154 H -0.19 0.62 0.12 -0.55 8.42 8.42 1qy6A1 LYS 154 HA -0.15 0.07 0.61 -0.75 4.32 4.10 1qy6A1 LYS 154 HB2 -0.42 0.12 -0.06 -0.04 1.87 1.47 1qy6A1 LYS 154 HB3 -0.25 -0.03 -0.03 -0.04 1.79 1.44 1qy6A1 LYS 154 HG2 0.01 -0.05 -0.14 -0.04 1.46 1.23 1qy6A1 LYS 154 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1qy6A1 LYS 154 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1qy6A1 LYS 154 HD3 -0.09 0.05 0.03 -0.04 1.68 1.62 1qy6A1 LYS 154 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 1qy6A1 LYS 154 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.92 1qy6A1 GLY 155 H 0.01 0.17 0.13 -0.55 8.43 8.20 1qy6A1 GLY 155 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 1qy6A1 GLY 155 HA3 0.06 0.03 0.50 -0.51 4.01 4.09 1qy6A1 GLU 156 H 0.11 0.14 0.24 -0.55 8.60 8.54 1qy6A1 GLU 156 HA 0.24 0.25 0.96 -0.75 4.29 4.99 1qy6A1 GLU 156 HB2 0.10 0.04 0.31 -0.04 2.09 2.50 1qy6A1 GLU 156 HB3 0.10 -0.08 0.12 -0.04 1.99 2.08 1qy6A1 GLU 156 HG2 0.10 -0.01 0.13 -0.04 2.34 2.52 1qy6A1 GLU 156 HG3 0.11 0.06 0.03 -0.04 2.34 2.50 1qy6A1 ALA 157 H 0.14 0.50 -0.20 -0.55 8.40 8.29 1qy6A1 ALA 157 HA 0.22 0.22 1.08 -0.75 4.34 5.11 1qy6A1 ALA 157 HB3 0.19 0.02 0.02 -0.04 1.41 1.60 1qy6A1 MET 158 H 0.19 0.48 0.31 -0.55 8.47 8.91 1qy6A1 MET 158 HA 0.03 0.31 0.88 -0.75 4.52 4.99 1qy6A1 MET 158 HB2 -0.11 0.01 -0.16 -0.04 2.15 1.85 1qy6A1 MET 158 HB3 0.16 -0.02 -0.15 -0.04 2.03 1.99 1qy6A1 MET 158 HG2 0.13 -0.01 -0.37 -0.04 2.63 2.33 1qy6A1 MET 158 HG3 0.01 0.04 -0.01 -0.04 2.56 2.56 1qy6A1 MET 158 HE3 0.08 0.01 -0.17 -0.04 2.10 1.98 1qy6A1 GLN 159 H 0.05 0.50 0.37 -0.55 8.47 8.84 1qy6A1 GLN 159 HA -0.38 0.26 1.09 -0.75 4.36 4.58 1qy6A1 GLN 159 HB2 -0.16 -0.09 -0.00 -0.04 2.15 1.86 1qy6A1 GLN 159 HB3 -0.31 0.11 0.10 -0.04 2.02 1.88 1qy6A1 GLN 159 HG2 -0.38 0.06 -0.18 -0.04 2.40 1.86 1qy6A1 GLN 159 HG3 -0.21 -0.11 -0.38 -0.04 2.39 1.65 1qy6A1 GLN 159 HE21 -1.10 0.02 -0.12 -0.04 6.97 5.73 1qy6A1 GLN 159 HE22 -0.68 -0.03 -0.16 -0.04 7.69 6.78 1qy6A1 TYR 160 H -0.38 0.69 0.40 -0.55 8.29 8.46 1qy6A1 TYR 160 HA 0.03 0.05 0.85 -0.75 4.56 4.74 1qy6A1 TYR 160 HB2 0.03 -0.12 0.02 -0.04 3.06 2.95 1qy6A1 TYR 160 HB3 0.03 0.01 -0.07 -0.04 2.98 2.90 1qy6A1 TYR 160 HD2 0.04 0.01 -0.32 -0.04 7.15 6.84 1qy6A1 TYR 160 HE2 0.08 0.01 -0.31 -0.04 6.85 6.59 1qy6A1 ASP 161 H 0.17 0.29 0.25 -0.55 8.40 8.56 1qy6A1 ASP 161 HA 0.12 0.26 0.94 -0.75 4.63 5.19 1qy6A1 ASP 161 HB2 0.06 0.01 0.20 -0.04 2.71 2.95 1qy6A1 ASP 161 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1qy6A1 LEU 162 H 0.19 -0.02 -0.19 -0.55 8.37 7.81 1qy6A1 LEU 162 HA 0.04 0.23 0.68 -0.75 4.35 4.54 1qy6A1 LEU 162 HB2 -0.01 0.06 -0.20 -0.04 1.64 1.44 1qy6A1 LEU 162 HB3 -0.00 -0.04 -0.40 -0.04 1.64 1.16 1qy6A1 LEU 162 HG 0.04 -0.14 -0.16 -0.04 1.64 1.34 1qy6A1 LEU 162 HD13 -0.13 0.02 -0.42 -0.04 0.93 0.36 1qy6A1 LEU 162 HD23 -0.30 -0.00 -0.33 -0.04 0.89 0.22 1qy6A1 SER 163 H 0.01 0.05 0.18 -0.55 8.46 8.16 1qy6A1 SER 163 HA 0.01 0.35 0.76 -0.75 4.49 4.85 1qy6A1 SER 163 HB2 -0.03 -0.14 0.13 -0.04 3.95 3.88 1qy6A1 SER 163 HB3 -0.03 0.00 0.00 -0.04 3.93 3.86 1qy6A1 THR 164 H -0.02 0.66 0.08 -0.55 8.28 8.46 1qy6A1 THR 164 HA -0.07 0.08 0.46 -0.75 4.39 4.10 1qy6A1 THR 164 HB -0.12 -0.10 -0.03 -0.04 4.32 4.02 1qy6A1 THR 164 HG23 -0.34 0.00 -0.35 -0.04 1.22 0.49 1qy6A1 THR 165 H -0.03 0.18 0.07 -0.55 8.28 7.96 1qy6A1 THR 165 HA -0.01 0.23 0.70 -0.75 4.39 4.56 1qy6A1 THR 165 HB -0.04 -0.01 0.10 -0.04 4.32 4.34 1qy6A1 THR 165 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.83 1qy6A1 GLY 166 H 0.01 0.18 0.14 -0.55 8.43 8.20 1qy6A1 GLY 166 HA2 0.06 0.01 0.48 -0.51 4.01 4.04 1qy6A1 GLY 166 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 1qy6A1 GLY 167 H 0.05 0.06 0.26 -0.55 8.43 8.24 1qy6A1 GLY 167 HA2 -0.01 0.18 0.31 -0.51 4.01 3.98 1qy6A1 GLY 167 HA3 0.05 0.20 0.90 -0.51 4.01 4.65 1qy6A1 ASN 168 H 0.09 0.53 0.01 -0.55 8.53 8.62 1qy6A1 ASN 168 HA 0.14 0.09 0.34 -0.75 4.76 4.58 1qy6A1 ASN 168 HB2 0.06 0.16 0.04 -0.04 2.88 3.10 1qy6A1 ASN 168 HB3 -0.05 -0.04 -0.10 -0.04 2.79 2.56 1qy6A1 ASN 168 HD21 0.01 0.09 -0.21 -0.04 7.03 6.87 1qy6A1 ASN 168 HD22 0.02 -0.02 -0.15 -0.04 7.74 7.55 1qy6A1 SER 169 H 0.20 -0.07 -0.27 -0.55 8.46 7.77 1qy6A1 SER 169 HA 0.31 0.04 0.26 -0.75 4.49 4.35 1qy6A1 SER 169 HB2 0.21 0.02 0.14 -0.04 3.95 4.28 1qy6A1 SER 169 HB3 0.14 -0.05 0.04 -0.04 3.93 4.02 1qy6A1 GLY 170 H 0.22 0.47 0.24 -0.55 8.43 8.81 1qy6A1 GLY 170 HA2 0.13 -0.04 0.33 -0.51 4.01 3.92 1qy6A1 GLY 170 HA3 0.11 0.17 0.61 -0.51 4.01 4.40 1qy6A1 SER 171 H 0.22 0.42 -0.13 -0.55 8.46 8.43 1qy6A1 SER 171 HA 0.13 0.13 0.45 -0.75 4.49 4.44 1qy6A1 SER 171 HB2 0.05 -0.17 -0.03 -0.04 3.95 3.77 1qy6A1 SER 171 HB3 0.06 0.17 -0.21 -0.04 3.93 3.91 1qy6A1 PRO 172 HA -0.09 0.11 0.67 -0.51 4.44 4.62 1qy6A1 PRO 172 HB2 -0.76 -0.02 -0.02 -0.04 2.28 1.44 1qy6A1 PRO 172 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 1qy6A1 PRO 172 HG2 -0.05 -0.06 0.15 -0.04 2.03 2.03 1qy6A1 PRO 172 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1qy6A1 PRO 172 HD2 0.11 0.35 0.41 -0.04 3.68 4.51 1qy6A1 PRO 172 HD3 0.07 0.16 0.13 -0.04 3.65 3.97 1qy6A1 VAL 173 H -0.17 0.47 0.33 -0.55 8.24 8.32 1qy6A1 VAL 173 HA -0.10 0.27 0.94 -0.75 4.13 4.49 1qy6A1 VAL 173 HB 0.02 -0.20 0.08 -0.04 2.12 1.97 1qy6A1 VAL 173 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.69 1qy6A1 VAL 173 HG23 0.11 0.02 -0.33 -0.04 0.95 0.71 1qy6A1 PHE 174 H 0.09 0.71 0.33 -0.55 8.34 8.92 1qy6A1 PHE 174 HA -0.01 0.28 1.05 -0.75 4.62 5.18 1qy6A1 PHE 174 HB2 -0.03 -0.03 0.07 -0.04 3.15 3.12 1qy6A1 PHE 174 HB3 -0.12 0.04 -0.00 -0.04 3.06 2.93 1qy6A1 PHE 174 HD2 0.01 -0.05 -0.34 -0.04 7.28 6.86 1qy6A1 PHE 174 HE2 0.06 0.04 -0.06 -0.04 7.38 7.38 1qy6A1 PHE 174 HZ 0.07 0.10 -0.02 -0.04 7.32 7.43 1qy6A1 ASN 175 H 0.12 0.33 0.28 -0.55 8.53 8.72 1qy6A1 ASN 175 HA 0.05 0.27 0.83 -0.75 4.76 5.16 1qy6A1 ASN 175 HB2 0.04 -0.03 0.21 -0.04 2.88 3.06 1qy6A1 ASN 175 HB3 0.06 0.04 0.07 -0.04 2.79 2.93 1qy6A1 ASN 175 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1qy6A1 ASN 175 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1qy6A1 GLU 176 H 0.01 0.19 0.19 -0.55 8.60 8.44 1qy6A1 GLU 176 HA -0.04 0.16 0.41 -0.75 4.29 4.06 1qy6A1 LYS 177 H -0.01 -0.02 -0.23 -0.55 8.42 7.60 1qy6A1 LYS 177 HA -0.05 0.20 0.58 -0.75 4.32 4.30 1qy6A1 LYS 177 HB2 -0.01 -0.11 -0.02 -0.04 1.87 1.70 1qy6A1 LYS 177 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 1qy6A1 LYS 177 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.47 1qy6A1 LYS 177 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.31 1qy6A1 LYS 177 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1qy6A1 LYS 177 HD3 0.00 0.06 -0.00 -0.04 1.68 1.69 1qy6A1 LYS 177 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1qy6A1 LYS 177 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1qy6A1 ASN 178 H -0.09 0.36 -0.57 -0.55 8.53 7.68 1qy6A1 ASN 178 HA -0.28 0.09 0.25 -0.75 4.76 4.07 1qy6A1 ASN 178 HB2 -0.24 0.23 0.08 -0.04 2.88 2.92 1qy6A1 ASN 178 HB3 -0.58 -0.03 0.22 -0.04 2.79 2.35 1qy6A1 ASN 178 HD21 -0.25 -0.01 -0.06 -0.04 7.03 6.67 1qy6A1 ASN 178 HD22 -0.21 0.03 -0.13 -0.04 7.74 7.39 1qy6A1 GLU 179 H 0.05 -0.12 -0.08 -0.55 8.60 7.90 1qy6A1 GLU 179 HA 0.08 0.35 0.82 -0.75 4.29 4.79 1qy6A1 GLU 179 HB2 0.04 -0.17 -0.09 -0.04 2.09 1.83 1qy6A1 GLU 179 HB3 0.01 0.05 -0.19 -0.04 1.99 1.82 1qy6A1 GLU 179 HG2 0.00 0.16 -0.21 -0.04 2.34 2.26 1qy6A1 GLU 179 HG3 0.00 -0.08 -0.34 -0.04 2.34 1.88 1qy6A1 VAL 180 H -0.01 0.70 0.37 -0.55 8.24 8.76 1qy6A1 VAL 180 HA -0.20 0.27 0.78 -0.75 4.13 4.22 1qy6A1 VAL 180 HB -0.12 -0.03 0.16 -0.04 2.12 2.09 1qy6A1 VAL 180 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 1qy6A1 VAL 180 HG23 -0.24 0.03 -0.02 -0.04 0.95 0.68 1qy6A1 ILE 181 H -0.04 0.63 0.41 -0.55 8.25 8.71 1qy6A1 ILE 181 HA 0.02 0.17 0.99 -0.75 4.18 4.60 1qy6A1 ILE 181 HB 0.23 -0.04 0.06 -0.04 1.89 2.10 1qy6A1 ILE 181 HG12 0.06 0.17 -0.15 -0.04 1.49 1.53 1qy6A1 ILE 181 HG13 0.15 0.02 -0.31 -0.04 1.21 1.02 1qy6A1 ILE 181 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 1qy6A1 ILE 181 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.76 1qy6A1 GLY 182 H -0.01 0.29 0.26 -0.55 8.43 8.43 1qy6A1 GLY 182 HA2 0.09 0.11 0.49 -0.51 4.01 4.19 1qy6A1 GLY 182 HA3 0.19 0.02 0.30 -0.51 4.01 4.01 1qy6A1 ILE 183 H 0.15 0.44 0.19 -0.55 8.25 8.48 1qy6A1 ILE 183 HA 0.09 0.27 0.87 -0.75 4.18 4.65 1qy6A1 ILE 183 HB 0.11 -0.10 0.09 -0.04 1.89 1.94 1qy6A1 ILE 183 HG12 0.03 -0.15 -0.46 -0.04 1.49 0.87 1qy6A1 ILE 183 HG13 0.04 -0.02 -0.12 -0.04 1.21 1.07 1qy6A1 ILE 183 HG23 0.11 0.08 -0.23 -0.04 0.93 0.85 1qy6A1 ILE 183 HD13 0.01 0.05 -0.10 -0.04 0.88 0.80 1qy6A1 HIS 184 H 0.23 0.68 0.07 -0.55 8.41 8.84 1qy6A1 HIS 184 HA 0.11 0.03 0.48 -0.75 4.63 4.50 1qy6A1 HIS 184 HB2 0.12 0.02 -0.04 -0.04 3.26 3.33 1qy6A1 HIS 184 HB3 0.10 0.05 0.09 -0.04 3.20 3.39 1qy6A1 HIS 184 HD2 0.10 0.02 -0.57 -0.04 6.97 6.47 1qy6A1 HIS 184 HE1 -0.07 0.09 -0.10 -0.04 7.75 7.63 1qy6A1 TRP 185 H -0.76 0.49 0.46 -0.55 7.97 7.62 1qy6A1 TRP 185 HA 0.03 0.11 1.12 -0.75 4.62 5.13 1qy6A1 TRP 185 HB2 0.09 -0.06 0.12 -0.04 3.23 3.34 1qy6A1 TRP 185 HB3 0.04 0.06 0.07 -0.04 3.23 3.36 1qy6A1 TRP 185 HD1 0.03 -0.08 -0.16 -0.04 7.22 6.96 1qy6A1 TRP 185 HE1 0.03 0.01 -0.21 -0.04 10.20 10.00 1qy6A1 TRP 185 HE3 -0.05 -0.01 -0.49 -0.04 7.59 7.00 1qy6A1 TRP 185 HZ2 0.16 -0.00 -0.14 -0.04 7.44 7.42 1qy6A1 TRP 185 HZ3 -0.08 0.06 -0.13 -0.04 7.13 6.95 1qy6A1 TRP 185 HH2 -0.01 0.03 -0.20 -0.04 7.19 6.97 1qy6A1 GLY 186 H -1.44 0.33 0.32 -0.55 8.43 7.09 1qy6A1 GLY 186 HA2 -0.18 0.05 0.25 -0.51 4.01 3.62 1qy6A1 GLY 186 HA3 -0.01 0.12 0.65 -0.51 4.01 4.26 1qy6A1 GLY 187 H -0.14 0.28 0.21 -0.55 8.43 8.23 1qy6A1 GLY 187 HA2 -0.72 -0.04 0.52 -0.51 4.01 3.27 1qy6A1 GLY 187 HA3 -0.38 0.22 0.55 -0.51 4.01 3.90 1qy6A1 VAL 188 H -0.68 0.73 0.32 -0.55 8.24 8.06 1qy6A1 VAL 188 HA -0.16 0.20 0.96 -0.75 4.13 4.38 1qy6A1 VAL 188 HB -0.67 -0.10 0.13 -0.04 2.12 1.44 1qy6A1 VAL 188 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.80 1qy6A1 VAL 188 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.55 1qy6A1 PRO 189 HA -0.07 0.00 0.39 -0.51 4.44 4.25 1qy6A1 PRO 189 HB2 -0.04 0.03 0.10 -0.04 2.28 2.33 1qy6A1 PRO 189 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1qy6A1 PRO 189 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1qy6A1 PRO 189 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1qy6A1 PRO 189 HD2 -0.06 0.10 0.19 -0.04 3.68 3.86 1qy6A1 PRO 189 HD3 -0.07 0.20 0.24 -0.04 3.65 3.98 1qy6A1 ASN 190 H -0.05 0.20 0.15 -0.55 8.53 8.29 1qy6A1 ASN 190 HA -0.02 0.04 0.34 -0.75 4.76 4.37 1qy6A1 ASN 190 HB2 -0.02 0.19 -0.07 -0.04 2.88 2.94 1qy6A1 ASN 190 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.93 1qy6A1 ASN 190 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.90 1qy6A1 ASN 190 HD22 -0.02 0.06 -0.23 -0.04 7.74 7.51 1qy6A1 GLU 191 H -0.09 0.44 -0.29 -0.55 8.60 8.12 1qy6A1 GLU 191 HA 0.05 0.19 1.06 -0.75 4.29 4.85 1qy6A1 GLU 191 HB2 -0.13 -0.00 0.06 -0.04 2.09 1.98 1qy6A1 GLU 191 HB3 0.23 -0.08 -0.02 -0.04 1.99 2.08 1qy6A1 GLU 191 HG2 0.05 0.00 -0.07 -0.04 2.34 2.27 1qy6A1 GLU 191 HG3 -0.01 0.18 -0.32 -0.04 2.34 2.15 1qy6A1 PHE 192 H -0.36 0.36 0.29 -0.55 8.34 8.08 1qy6A1 PHE 192 HA -0.05 0.17 0.50 -0.75 4.62 4.49 1qy6A1 PHE 192 HB2 -0.12 0.01 0.19 -0.04 3.15 3.19 1qy6A1 PHE 192 HB3 -0.07 0.15 -0.21 -0.04 3.06 2.88 1qy6A1 PHE 192 HD2 -0.16 0.07 -0.40 -0.04 7.28 6.76 1qy6A1 PHE 192 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.19 1qy6A1 PHE 192 HZ 0.09 -0.00 -0.13 -0.04 7.32 7.24 1qy6A1 ASN 193 H 0.09 0.45 0.37 -0.55 8.53 8.89 1qy6A1 ASN 193 HA -0.35 0.09 1.00 -0.75 4.76 4.76 1qy6A1 ASN 193 HB2 0.14 0.04 0.04 -0.04 2.88 3.06 1qy6A1 ASN 193 HB3 0.15 -0.03 0.01 -0.04 2.79 2.88 1qy6A1 ASN 193 HD21 0.00 0.47 0.01 -0.04 7.03 7.48 1qy6A1 ASN 193 HD22 0.07 0.31 -0.02 -0.04 7.74 8.05 1qy6A1 GLY 194 H -0.98 0.74 0.43 -0.55 8.43 8.08 1qy6A1 GLY 194 HA2 -0.68 0.15 1.07 -0.51 4.01 4.05 1qy6A1 GLY 194 HA3 -0.31 0.01 0.39 -0.51 4.01 3.58 1qy6A1 ALA 195 H -0.03 0.63 0.33 -0.55 8.40 8.80 1qy6A1 ALA 195 HA 0.13 0.08 0.81 -0.75 4.34 4.60 1qy6A1 ALA 195 HB3 0.29 -0.00 -0.42 -0.04 1.41 1.23 1qy6A1 VAL 196 H 0.29 0.68 0.25 -0.55 8.24 8.91 1qy6A1 VAL 196 HA 0.24 0.18 0.79 -0.75 4.13 4.58 1qy6A1 VAL 196 HB 0.12 -0.01 0.14 -0.04 2.12 2.34 1qy6A1 VAL 196 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1qy6A1 VAL 196 HG23 0.17 0.01 -0.08 -0.04 0.95 1.00 1qy6A1 PHE 197 H 0.29 0.54 0.04 -0.55 8.34 8.66 1qy6A1 PHE 197 HA 0.08 0.16 0.59 -0.75 4.62 4.69 1qy6A1 PHE 197 HB2 0.09 -0.01 -0.37 -0.04 3.15 2.81 1qy6A1 PHE 197 HB3 0.06 -0.10 -0.18 -0.04 3.06 2.80 1qy6A1 PHE 197 HD2 0.05 0.11 -0.06 -0.04 7.28 7.33 1qy6A1 PHE 197 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.27 1qy6A1 PHE 197 HZ 0.03 0.06 -0.04 -0.04 7.32 7.33 1qy6A1 ILE 198 H -0.21 0.53 0.14 -0.55 8.25 8.17 1qy6A1 ILE 198 HA -0.13 -0.01 0.55 -0.75 4.18 3.84 1qy6A1 ILE 198 HB -0.11 0.07 0.10 -0.04 1.89 1.91 1qy6A1 ILE 198 HG12 -0.02 -0.03 -0.20 -0.04 1.49 1.19 1qy6A1 ILE 198 HG13 -0.01 0.01 -0.17 -0.04 1.21 0.99 1qy6A1 ILE 198 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.82 1qy6A1 ILE 198 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 1qy6A1 ASN 199 H -0.18 0.23 0.09 -0.55 8.53 8.12 1qy6A1 ASN 199 HA -0.30 0.29 0.60 -0.75 4.76 4.60 1qy6A1 ASN 199 HB2 -0.00 -0.05 0.17 -0.04 2.88 2.96 1qy6A1 ASN 199 HB3 -0.02 0.18 0.01 -0.04 2.79 2.91 1qy6A1 ASN 199 HD21 0.06 -0.06 -0.06 -0.04 7.03 6.93 1qy6A1 ASN 199 HD22 0.08 0.12 -0.07 -0.04 7.74 7.83 1qy6A1 GLU 200 H -0.04 0.19 0.13 -0.55 8.60 8.34 1qy6A1 GLU 200 HA -0.07 0.15 0.36 -0.75 4.29 3.98 1qy6A1 GLU 200 HB2 -0.03 0.08 0.13 -0.04 2.09 2.24 1qy6A1 GLU 200 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 1qy6A1 GLU 200 HG2 -0.02 -0.02 -0.27 -0.04 2.34 1.99 1qy6A1 GLU 200 HG3 -0.04 0.05 0.03 -0.04 2.34 2.33 1qy6A1 ASN 201 H 0.01 0.07 -0.12 -0.55 8.53 7.95 1qy6A1 ASN 201 HA 0.05 0.14 0.42 -0.75 4.76 4.61 1qy6A1 ASN 201 HB2 0.08 -0.08 0.08 -0.04 2.88 2.91 1qy6A1 ASN 201 HB3 0.13 0.05 -0.03 -0.04 2.79 2.90 1qy6A1 ASN 201 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 1qy6A1 ASN 201 HD22 0.07 -0.04 0.02 -0.04 7.74 7.74 1qy6A1 VAL 202 H -0.02 0.06 -0.17 -0.55 8.24 7.56 1qy6A1 VAL 202 HA -0.12 0.03 0.37 -0.75 4.13 3.66 1qy6A1 VAL 202 HB -0.09 0.06 0.04 -0.04 2.12 2.08 1qy6A1 VAL 202 HG13 -0.21 0.01 -0.13 -0.04 0.97 0.61 1qy6A1 VAL 202 HG23 -0.23 0.01 0.06 -0.04 0.95 0.75 1qy6A1 ARG 203 H -0.04 0.57 -0.29 -0.55 8.46 8.15 1qy6A1 ARG 203 HA 0.05 0.03 0.33 -0.75 4.34 4.00 1qy6A1 ARG 203 HB2 -0.13 0.11 -0.06 -0.04 1.90 1.77 1qy6A1 ARG 203 HB3 -0.16 0.03 0.06 -0.04 1.80 1.68 1qy6A1 ARG 203 HG2 -0.50 -0.00 -0.26 -0.04 1.67 0.86 1qy6A1 ARG 203 HG3 -1.35 -0.03 -0.04 -0.04 1.67 0.21 1qy6A1 ARG 203 HD2 -0.92 -0.02 -0.07 -0.04 3.22 2.17 1qy6A1 ARG 203 HD3 -0.45 0.07 -0.06 -0.04 3.22 2.74 1qy6A1 ASN 204 H -0.02 0.51 -0.17 -0.55 8.53 8.30 1qy6A1 ASN 204 HA -0.06 0.04 0.38 -0.75 4.76 4.37 1qy6A1 ASN 204 HB2 0.05 0.09 0.16 -0.04 2.88 3.13 1qy6A1 ASN 204 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.74 1qy6A1 ASN 204 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.89 1qy6A1 ASN 204 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 1qy6A1 PHE 205 H 0.21 0.37 -0.27 -0.55 8.34 8.11 1qy6A1 PHE 205 HA 0.05 0.03 0.41 -0.75 4.62 4.36 1qy6A1 PHE 205 HB2 0.19 -0.05 0.08 -0.04 3.15 3.33 1qy6A1 PHE 205 HB3 0.03 0.12 0.17 -0.04 3.06 3.34 1qy6A1 PHE 205 HD2 0.06 0.04 -0.07 -0.04 7.28 7.26 1qy6A1 PHE 205 HE2 0.07 0.05 -0.12 -0.04 7.38 7.33 1qy6A1 PHE 205 HZ 0.10 0.08 -0.40 -0.04 7.32 7.06 1qy6A1 LEU 206 H 0.17 0.53 -0.12 -0.55 8.37 8.41 1qy6A1 LEU 206 HA -0.16 0.00 0.36 -0.75 4.35 3.80 1qy6A1 LEU 206 HB2 0.21 0.11 0.10 -0.04 1.64 2.02 1qy6A1 LEU 206 HB3 0.13 -0.03 -0.05 -0.04 1.64 1.66 1qy6A1 LEU 206 HG 0.22 0.17 -0.00 -0.04 1.64 1.99 1qy6A1 LEU 206 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 1qy6A1 LEU 206 HD23 0.18 -0.02 -0.11 -0.04 0.89 0.89 1qy6A1 LYS 207 H -0.01 0.56 -0.12 -0.55 8.42 8.30 1qy6A1 LYS 207 HA 0.03 0.12 0.40 -0.75 4.32 4.11 1qy6A1 LYS 207 HB2 -0.07 0.04 0.10 -0.04 1.87 1.90 1qy6A1 LYS 207 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 1qy6A1 LYS 207 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1qy6A1 LYS 207 HG3 -0.17 0.05 0.02 -0.04 1.46 1.31 1qy6A1 LYS 207 HD2 -0.21 -0.04 -0.08 -0.04 1.69 1.31 1qy6A1 LYS 207 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.51 1qy6A1 LYS 207 HE2 -0.18 0.03 -0.03 -0.04 2.99 2.77 1qy6A1 LYS 207 HE3 -0.95 -0.03 -0.07 -0.04 2.99 1.89 1qy6A1 GLN 208 H -0.09 0.38 -0.37 -0.55 8.47 7.85 1qy6A1 GLN 208 HA -0.05 0.06 0.50 -0.75 4.36 4.11 1qy6A1 GLN 208 HB2 -0.08 0.16 0.16 -0.04 2.15 2.35 1qy6A1 GLN 208 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.82 1qy6A1 GLN 208 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.28 1qy6A1 GLN 208 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.33 1qy6A1 GLN 208 HE21 -0.03 -0.04 -0.08 -0.04 6.97 6.78 1qy6A1 GLN 208 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.58 1qy6A1 ASN 209 H -0.20 0.32 -0.32 -0.55 8.53 7.78 1qy6A1 ASN 209 HA -0.12 0.17 0.90 -0.75 4.76 4.96 1qy6A1 ASN 209 HB2 -0.44 0.08 0.04 -0.04 2.88 2.51 1qy6A1 ASN 209 HB3 -0.20 -0.09 0.03 -0.04 2.79 2.49 1qy6A1 ASN 209 HD21 -0.38 -0.09 -0.07 -0.04 7.03 6.45 1qy6A1 ASN 209 HD22 -1.06 0.37 -0.00 -0.04 7.74 7.01 1qy6A1 ILE 210 H -0.07 0.49 -0.11 -0.55 8.25 8.01 1qy6A1 ILE 210 HA -0.03 0.07 0.87 -0.75 4.18 4.33 1qy6A1 ILE 210 HB 0.00 0.09 0.08 -0.04 1.89 2.02 1qy6A1 ILE 210 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.26 1qy6A1 ILE 210 HG13 -0.07 -0.01 -0.41 -0.04 1.21 0.67 1qy6A1 ILE 210 HG23 -0.00 -0.07 -0.14 -0.04 0.93 0.68 1qy6A1 ILE 210 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.69 1qy6A1 GLU 211 H -0.02 0.13 0.05 -0.55 8.60 8.21 1qy6A1 GLU 211 HA -0.01 0.21 0.40 -0.75 4.29 4.13 1qy6A1 GLU 211 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1qy6A1 GLU 211 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1qy6A1 GLU 211 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1qy6A1 GLU 211 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 1qy6A1 ASP 212 H -0.01 -0.04 -0.10 -0.55 8.40 7.70 1qy6A1 ASP 212 HA 0.00 0.34 0.96 -0.75 4.63 5.17 1qy6A1 ASP 212 HB2 -0.01 0.07 0.19 -0.04 2.71 2.92 1qy6A1 ASP 212 HB3 -0.02 0.00 0.03 -0.04 2.70 2.68 1qy6A1 ILE 213 H 0.02 0.22 -0.35 -0.55 8.25 7.59 1qy6A1 ILE 213 HA -0.01 0.25 0.51 -0.75 4.18 4.17 1qy6A1 ILE 213 HB 0.03 -0.08 -0.00 -0.04 1.89 1.79 1qy6A1 ILE 213 HG12 -0.15 -0.04 -0.21 -0.04 1.49 1.05 1qy6A1 ILE 213 HG13 -0.08 0.16 0.09 -0.04 1.21 1.34 1qy6A1 ILE 213 HG23 0.19 0.03 -0.14 -0.04 0.93 0.97 1qy6A1 ILE 213 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 1qy6A1 ASN 214 H -0.07 0.24 0.20 -0.55 8.53 8.36 1qy6A1 ASN 214 HA 0.06 0.17 0.97 -0.75 4.76 5.20 1qy6A1 ASN 214 HB2 -0.00 0.09 -0.02 -0.04 2.88 2.91 1qy6A1 ASN 214 HB3 -0.04 0.07 0.17 -0.04 2.79 2.95 1qy6A1 ASN 214 HD21 -0.00 -0.03 -0.11 -0.04 7.03 6.84 1qy6A1 ASN 214 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.68 1qy6A1 PHE 215 H 0.23 0.26 0.14 -0.55 8.34 8.41 1qy6A1 PHE 215 HA -0.01 0.21 0.88 -0.75 4.62 4.95 1qy6A1 PHE 215 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 1qy6A1 PHE 215 HB3 -0.01 -0.08 -0.11 -0.04 3.06 2.82 1qy6A1 PHE 215 HD2 -0.02 0.03 -0.29 -0.04 7.28 6.97 1qy6A1 PHE 215 HE2 -0.04 0.05 -0.11 -0.04 7.38 7.24 1qy6A1 PHE 215 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.13 1qy6A1 ALA 216 H 0.05 0.68 0.18 -0.55 8.40 8.76 1qy6A1 ALA 216 HA 0.04 0.14 0.20 -0.75 4.34 3.96 1qy6A1 ALA 216 HB3 0.03 -0.03 0.05 -0.04 1.41 1.43