============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 -3.613 44.391 6.188 -99.200 -91.000 PHE 9 1.000 -0.095 44.541 16.868 -99.200 -91.000 TYR 13 0.840 5.203 46.734 16.153 -99.200 -91.000 TYR 14 0.840 5.872 46.050 11.549 -99.200 -91.000 TYR 26 0.840 2.890 55.779 27.160 -99.200 -91.000 PHE 27 1.000 -0.541 52.449 20.398 -99.200 -91.000 TYR 28 0.840 5.529 47.088 22.910 -99.200 -91.000 HIS 36 0.900 12.460 46.377 17.739 -99.200 -91.000 TYR 39 0.840 16.959 50.023 16.129 -99.200 -91.000 PHE 59 1.000 15.246 49.103 21.720 -99.200 -91.000 PHE 60 1.000 10.089 50.355 20.477 -99.200 -91.000 PHE 79 1.000 -5.807 34.749 12.157 -99.200 -91.000 TYR 81 0.840 -9.175 34.415 18.851 -99.200 -91.000 HIS 84 0.900 -8.758 34.403 32.054 -99.200 -91.000 HIS 86 0.900 -7.961 29.464 22.541 -99.200 -91.000 PHE 98 1.000 13.671 49.053 2.968 -99.200 -91.000 TRP 99 1.040 15.871 50.118 10.532 -99.200 -91.000 TRP6 99 1.020 16.356 47.797 10.483 -99.200 -91.000 TYR 105 0.840 19.773 43.734 7.721 -99.200 -91.000 PHE 107 1.000 9.982 41.103 9.364 -99.200 -91.000 PHE 111 1.000 4.119 42.104 16.608 -99.200 -91.000 PHE 119 1.000 -7.219 42.211 21.361 -99.200 -91.000 PHE 128 1.000 16.316 41.495 12.069 -99.200 -91.000 PHE 133 1.000 20.873 27.631 -1.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qiyB1 THR 4 HA 0.01 0.05 0.19 -0.75 4.39 3.88 2qiyB1 THR 4 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 2qiyB1 THR 4 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 2qiyB1 VAL 5 H -0.06 0.17 0.11 -0.55 8.24 7.90 2qiyB1 VAL 5 HA -0.23 0.15 0.50 -0.75 4.13 3.79 2qiyB1 VAL 5 HB -0.14 0.09 0.08 -0.04 2.12 2.11 2qiyB1 VAL 5 HG13 -0.11 -0.00 0.06 -0.04 0.97 0.87 2qiyB1 VAL 5 HG23 -0.96 0.01 -0.12 -0.04 0.95 -0.17 2qiyB1 GLN 6 H -0.25 0.10 -0.10 -0.55 8.47 7.67 2qiyB1 GLN 6 HA -0.46 0.09 0.39 -0.75 4.36 3.63 2qiyB1 GLN 6 HB2 0.09 0.01 0.08 -0.04 2.15 2.30 2qiyB1 GLN 6 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2qiyB1 GLN 6 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.32 2qiyB1 GLN 6 HG3 0.26 0.02 0.02 -0.04 2.39 2.65 2qiyB1 GLN 6 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 2qiyB1 GLN 6 HE22 0.11 0.02 0.00 -0.04 7.69 7.79 2qiyB1 ASP 7 H -0.08 0.11 -0.35 -0.55 8.40 7.52 2qiyB1 ASP 7 HA 0.01 0.01 0.45 -0.75 4.63 4.36 2qiyB1 ASP 7 HB2 -0.03 0.32 0.11 -0.04 2.71 3.08 2qiyB1 ASP 7 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 2qiyB1 ILE 8 H -0.10 0.54 -0.10 -0.55 8.25 8.04 2qiyB1 ILE 8 HA -0.02 0.03 0.41 -0.75 4.18 3.85 2qiyB1 ILE 8 HB -0.21 0.06 0.14 -0.04 1.89 1.83 2qiyB1 ILE 8 HG12 0.04 -0.01 0.01 -0.04 1.49 1.49 2qiyB1 ILE 8 HG13 -0.02 0.08 0.04 -0.04 1.21 1.27 2qiyB1 ILE 8 HG23 -0.31 -0.01 -0.16 -0.04 0.93 0.41 2qiyB1 ILE 8 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 2qiyB1 CYS 9 H -0.21 0.51 -0.25 -0.55 8.50 8.00 2qiyB1 CYS 9 HA -0.11 0.03 0.37 -0.75 4.58 4.11 2qiyB1 CYS 9 HB2 -0.13 0.08 0.10 -0.04 2.97 2.98 2qiyB1 CYS 9 HB3 -0.00 -0.04 -0.07 -0.04 2.97 2.81 2qiyB1 PHE 10 H 0.13 0.57 -0.08 -0.55 8.34 8.41 2qiyB1 PHE 10 HA 0.01 0.01 0.45 -0.75 4.62 4.33 2qiyB1 PHE 10 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 2qiyB1 PHE 10 HB3 -0.02 0.05 0.15 -0.04 3.06 3.20 2qiyB1 PHE 10 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2qiyB1 PHE 10 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2qiyB1 PHE 10 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2qiyB1 ALA 11 H 0.13 0.69 -0.06 -0.55 8.40 8.61 2qiyB1 ALA 11 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 2qiyB1 ALA 11 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2qiyB1 PHE 12 H 0.05 0.60 -0.25 -0.55 8.34 8.18 2qiyB1 PHE 12 HA -0.18 -0.00 0.35 -0.75 4.62 4.03 2qiyB1 PHE 12 HB2 -0.23 0.02 0.08 -0.04 3.15 2.97 2qiyB1 PHE 12 HB3 -0.27 0.11 0.15 -0.04 3.06 3.01 2qiyB1 PHE 12 HD2 -0.39 0.03 -0.08 -0.04 7.28 6.81 2qiyB1 PHE 12 HE2 -1.45 0.01 -0.09 -0.04 7.38 5.81 2qiyB1 PHE 12 HZ -0.85 -0.01 -0.08 -0.04 7.32 6.35 2qiyB1 LEU 13 H -0.15 0.56 -0.17 -0.55 8.37 8.06 2qiyB1 LEU 13 HA -0.66 -0.02 0.33 -0.75 4.35 3.24 2qiyB1 LEU 13 HB2 -0.14 0.19 0.20 -0.04 1.64 1.84 2qiyB1 LEU 13 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.46 2qiyB1 LEU 13 HG 0.22 -0.04 -0.04 -0.04 1.64 1.74 2qiyB1 LEU 13 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 2qiyB1 LEU 13 HD23 0.10 0.02 -0.07 -0.04 0.89 0.89 2qiyB1 GLN 14 H -0.34 0.59 -0.06 -0.55 8.47 8.12 2qiyB1 GLN 14 HA -0.14 -0.00 0.39 -0.75 4.36 3.85 2qiyB1 GLN 14 HB2 -0.24 0.10 0.15 -0.04 2.15 2.12 2qiyB1 GLN 14 HB3 -0.16 -0.04 -0.02 -0.04 2.02 1.76 2qiyB1 GLN 14 HG2 -0.40 -0.05 0.03 -0.04 2.40 1.94 2qiyB1 GLN 14 HG3 -0.96 0.15 0.04 -0.04 2.39 1.57 2qiyB1 GLN 14 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.99 2qiyB1 GLN 14 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.56 2qiyB1 ASN 15 H -0.25 0.68 -0.12 -0.55 8.53 8.30 2qiyB1 ASN 15 HA -0.20 -0.01 0.42 -0.75 4.76 4.21 2qiyB1 ASN 15 HB2 -0.29 0.09 0.12 -0.04 2.88 2.76 2qiyB1 ASN 15 HB3 -0.30 -0.06 0.01 -0.04 2.79 2.40 2qiyB1 ASN 15 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 2qiyB1 ASN 15 HD22 -0.08 -0.02 -0.07 -0.04 7.74 7.53 2qiyB1 TYR 16 H -0.57 0.78 -0.04 -0.55 8.29 7.91 2qiyB1 TYR 16 HA -0.58 -0.03 0.41 -0.75 4.56 3.60 2qiyB1 TYR 16 HB2 -1.47 0.02 0.09 -0.04 3.06 1.65 2qiyB1 TYR 16 HB3 -1.06 0.12 0.19 -0.04 2.98 2.19 2qiyB1 TYR 16 HD2 -1.19 0.02 -0.06 -0.04 7.15 5.87 2qiyB1 TYR 16 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 2qiyB1 TYR 17 H -0.19 0.57 -0.07 -0.55 8.29 8.05 2qiyB1 TYR 17 HA -0.34 0.03 0.32 -0.75 4.56 3.82 2qiyB1 TYR 17 HB2 -0.12 0.08 0.06 -0.04 3.06 3.04 2qiyB1 TYR 17 HB3 -0.13 0.01 -0.01 -0.04 2.98 2.81 2qiyB1 TYR 17 HD2 -0.04 0.09 -0.08 -0.04 7.15 7.08 2qiyB1 TYR 17 HE2 0.16 -0.04 -0.10 -0.04 6.85 6.82 2qiyB1 GLU 18 H -0.12 0.50 -0.20 -0.55 8.60 8.23 2qiyB1 GLU 18 HA -0.08 0.09 0.57 -0.75 4.29 4.11 2qiyB1 GLU 18 HB2 -0.12 0.19 0.17 -0.04 2.09 2.29 2qiyB1 GLU 18 HB3 -0.09 -0.07 0.01 -0.04 1.99 1.79 2qiyB1 GLU 18 HG2 -0.06 -0.05 0.03 -0.04 2.34 2.23 2qiyB1 GLU 18 HG3 -0.06 -0.03 -0.00 -0.04 2.34 2.21 2qiyB1 ARG 19 H -0.24 0.70 -0.06 -0.55 8.46 8.31 2qiyB1 ARG 19 HA -0.12 -0.01 0.49 -0.75 4.34 3.95 2qiyB1 ARG 19 HB2 -0.32 0.13 0.09 -0.04 1.90 1.76 2qiyB1 ARG 19 HB3 -0.13 -0.08 -0.02 -0.04 1.80 1.53 2qiyB1 ARG 19 HG2 -0.16 -0.09 0.00 -0.04 1.67 1.38 2qiyB1 ARG 19 HG3 -0.30 0.33 0.11 -0.04 1.67 1.77 2qiyB1 ARG 19 HD2 -0.66 -0.03 -0.07 -0.04 3.22 2.42 2qiyB1 ARG 19 HD3 -0.42 -0.06 -0.05 -0.04 3.22 2.65 2qiyB1 MET 20 H -0.27 0.40 -0.29 -0.55 8.47 7.76 2qiyB1 MET 20 HA -0.22 -0.07 0.36 -0.75 4.52 3.83 2qiyB1 MET 20 HB2 -0.42 0.07 0.11 -0.04 2.15 1.87 2qiyB1 MET 20 HB3 -0.16 0.32 0.06 -0.04 2.03 2.21 2qiyB1 MET 20 HG2 -0.07 0.17 -0.09 -0.04 2.63 2.60 2qiyB1 MET 20 HG3 -0.29 -0.13 0.01 -0.04 2.56 2.11 2qiyB1 MET 20 HE3 -0.43 -0.02 -0.08 -0.04 2.10 1.53 2qiyB1 ARG 21 H -0.11 0.24 -0.41 -0.55 8.46 7.63 2qiyB1 ARG 21 HA -0.06 0.17 0.61 -0.75 4.34 4.30 2qiyB1 ARG 21 HB2 -0.08 0.06 0.15 -0.04 1.90 1.99 2qiyB1 ARG 21 HB3 -0.07 0.11 0.20 -0.04 1.80 2.00 2qiyB1 ARG 21 HG2 -0.04 -0.06 -0.10 -0.04 1.67 1.43 2qiyB1 ARG 21 HG3 -0.05 0.14 0.13 -0.04 1.67 1.84 2qiyB1 ARG 21 HD2 -0.04 -0.07 0.02 -0.04 3.22 3.09 2qiyB1 ARG 21 HD3 -0.06 -0.00 0.04 -0.04 3.22 3.16 2qiyB1 THR 22 H -0.07 0.18 -0.25 -0.55 8.28 7.58 2qiyB1 THR 22 HA -0.03 0.13 0.55 -0.75 4.39 4.28 2qiyB1 THR 22 HB -0.03 -0.08 0.03 -0.04 4.32 4.21 2qiyB1 THR 22 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 2qiyB1 ASP 23 H -0.05 0.76 -0.02 -0.55 8.40 8.54 2qiyB1 ASP 23 HA -0.01 0.13 0.38 -0.75 4.63 4.37 2qiyB1 ASP 23 HB2 -0.00 0.19 -0.11 -0.04 2.71 2.75 2qiyB1 ASP 23 HB3 0.02 -0.06 0.09 -0.04 2.70 2.70 2qiyB1 PRO 24 HA -0.12 0.06 0.46 -0.51 4.44 4.33 2qiyB1 PRO 24 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.18 2qiyB1 PRO 24 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2qiyB1 PRO 24 HG2 -0.03 0.14 0.14 -0.04 2.03 2.24 2qiyB1 PRO 24 HG3 -0.05 0.29 0.05 -0.04 2.03 2.28 2qiyB1 PRO 24 HD2 -0.02 0.03 0.09 -0.04 3.68 3.75 2qiyB1 PRO 24 HD3 -0.04 0.29 -0.14 -0.04 3.65 3.72 2qiyB1 SER 25 H 0.03 0.17 -0.31 -0.55 8.46 7.80 2qiyB1 SER 25 HA 0.11 0.10 0.41 -0.75 4.49 4.35 2qiyB1 SER 25 HB2 0.07 0.00 0.10 -0.04 3.95 4.08 2qiyB1 SER 25 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2qiyB1 LYS 26 H 0.08 0.44 -0.38 -0.55 8.42 8.01 2qiyB1 LYS 26 HA 0.28 0.17 0.91 -0.75 4.32 4.92 2qiyB1 LYS 26 HB2 0.11 0.17 0.03 -0.04 1.87 2.13 2qiyB1 LYS 26 HB3 0.13 -0.03 0.06 -0.04 1.79 1.91 2qiyB1 LYS 26 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 2qiyB1 LYS 26 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 2qiyB1 LYS 26 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 2qiyB1 LYS 26 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 2qiyB1 LYS 26 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2qiyB1 LYS 26 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2qiyB1 LEU 27 H 0.08 0.27 -0.16 -0.55 8.37 8.02 2qiyB1 LEU 27 HA 0.26 0.07 0.35 -0.75 4.35 4.28 2qiyB1 LEU 27 HB2 -0.19 0.28 0.16 -0.04 1.64 1.85 2qiyB1 LEU 27 HB3 -0.29 -0.04 -0.12 -0.04 1.64 1.15 2qiyB1 LEU 27 HG -0.26 0.07 -0.16 -0.04 1.64 1.24 2qiyB1 LEU 27 HD13 -1.13 0.00 -0.01 -0.04 0.93 -0.25 2qiyB1 LEU 27 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.55 2qiyB1 ALA 28 H 0.22 0.18 -0.42 -0.55 8.40 7.83 2qiyB1 ALA 28 HA 0.28 0.04 0.16 -0.75 4.34 4.08 2qiyB1 ALA 28 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 2qiyB1 TYR 29 H 0.29 0.39 -0.47 -0.55 8.29 7.95 2qiyB1 TYR 29 HA 0.01 0.10 0.50 -0.75 4.56 4.42 2qiyB1 TYR 29 HB2 -0.22 0.18 0.08 -0.04 3.06 3.06 2qiyB1 TYR 29 HB3 -0.21 -0.03 0.10 -0.04 2.98 2.80 2qiyB1 TYR 29 HD2 -0.01 0.03 0.02 -0.04 7.15 7.16 2qiyB1 TYR 29 HE2 0.01 0.04 0.01 -0.04 6.85 6.88 2qiyB1 PHE 30 H 0.36 0.50 -0.27 -0.55 8.34 8.38 2qiyB1 PHE 30 HA 0.12 0.13 0.79 -0.75 4.62 4.91 2qiyB1 PHE 30 HB2 0.08 0.14 0.12 -0.04 3.15 3.45 2qiyB1 PHE 30 HB3 0.07 -0.07 0.15 -0.04 3.06 3.17 2qiyB1 PHE 30 HD2 0.09 0.06 0.03 -0.04 7.28 7.42 2qiyB1 PHE 30 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 2qiyB1 PHE 30 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 2qiyB1 TYR 31 H 0.38 0.41 -0.41 -0.55 8.29 8.12 2qiyB1 TYR 31 HA 0.16 0.02 0.93 -0.75 4.56 4.92 2qiyB1 TYR 31 HB2 0.09 0.13 0.08 -0.04 3.06 3.32 2qiyB1 TYR 31 HB3 0.10 0.01 0.02 -0.04 2.98 3.06 2qiyB1 TYR 31 HD2 0.20 0.03 -0.14 -0.04 7.15 7.20 2qiyB1 TYR 31 HE2 0.28 0.01 -0.20 -0.04 6.85 6.90 2qiyB1 ALA 32 H 0.17 0.59 0.13 -0.55 8.40 8.75 2qiyB1 ALA 32 HA 0.08 0.09 0.49 -0.75 4.34 4.24 2qiyB1 ALA 32 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 2qiyB1 SER 33 H 0.04 0.17 0.18 -0.55 8.46 8.30 2qiyB1 SER 33 HA 0.01 0.08 0.46 -0.75 4.49 4.29 2qiyB1 SER 33 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2qiyB1 SER 33 HB3 0.02 0.08 0.17 -0.04 3.93 4.15 2qiyB1 THR 34 H 0.04 0.08 -0.27 -0.55 8.28 7.58 2qiyB1 THR 34 HA 0.01 0.15 0.89 -0.75 4.39 4.69 2qiyB1 THR 34 HB 0.01 0.04 0.18 -0.04 4.32 4.52 2qiyB1 THR 34 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2qiyB1 ALA 35 H 0.07 0.39 -0.39 -0.55 8.40 7.92 2qiyB1 ALA 35 HA 0.09 0.15 0.49 -0.75 4.34 4.32 2qiyB1 ALA 35 HB3 0.24 -0.00 -0.01 -0.04 1.41 1.59 2qiyB1 GLU 36 H 0.08 0.64 0.33 -0.55 8.60 9.11 2qiyB1 GLU 36 HA -0.01 0.18 1.04 -0.75 4.29 4.75 2qiyB1 GLU 36 HB2 0.02 -0.05 0.20 -0.04 2.09 2.23 2qiyB1 GLU 36 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 2qiyB1 GLU 36 HG2 0.02 0.07 -0.08 -0.04 2.34 2.31 2qiyB1 GLU 36 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2qiyB1 LEU 37 H -0.06 0.81 0.37 -0.55 8.37 8.94 2qiyB1 LEU 37 HA 0.05 0.25 1.03 -0.75 4.35 4.93 2qiyB1 LEU 37 HB2 -0.12 -0.02 -0.12 -0.04 1.64 1.34 2qiyB1 LEU 37 HB3 -0.22 0.00 0.10 -0.04 1.64 1.48 2qiyB1 LEU 37 HG -0.21 -0.02 -0.28 -0.04 1.64 1.09 2qiyB1 LEU 37 HD13 0.25 0.03 -0.09 -0.04 0.93 1.08 2qiyB1 LEU 37 HD23 -0.60 -0.01 -0.10 -0.04 0.89 0.13 2qiyB1 THR 38 H 0.01 0.81 0.37 -0.55 8.28 8.92 2qiyB1 THR 38 HA -0.09 0.33 0.81 -0.75 4.39 4.68 2qiyB1 THR 38 HB -0.04 -0.09 0.33 -0.04 4.32 4.48 2qiyB1 THR 38 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 2qiyB1 HIS 39 H -0.11 0.58 0.24 -0.55 8.41 8.57 2qiyB1 HIS 39 HA 0.01 0.14 0.91 -0.75 4.63 4.93 2qiyB1 HIS 39 HB2 -0.15 -0.05 -0.20 -0.04 3.26 2.81 2qiyB1 HIS 39 HB3 -0.40 0.06 -0.12 -0.04 3.20 2.70 2qiyB1 HIS 39 HD2 0.41 0.16 -0.04 -0.04 6.97 7.45 2qiyB1 HIS 39 HE1 0.46 0.02 -0.06 -0.04 7.75 8.13 2qiyB1 THR 40 H -0.54 0.12 0.09 -0.55 8.28 7.41 2qiyB1 THR 40 HA -0.02 0.17 0.41 -0.75 4.39 4.20 2qiyB1 THR 40 HB -0.49 -0.02 0.05 -0.04 4.32 3.82 2qiyB1 THR 40 HG23 -0.46 0.02 -0.21 -0.04 1.22 0.53 2qiyB1 ASN 41 H -0.09 0.75 0.28 -0.55 8.53 8.92 2qiyB1 ASN 41 HA 0.07 0.07 0.61 -0.75 4.76 4.76 2qiyB1 ASN 41 HB2 -0.03 -0.02 -0.34 -0.04 2.88 2.46 2qiyB1 ASN 41 HB3 -0.04 0.03 -0.00 -0.04 2.79 2.75 2qiyB1 ASN 41 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 2qiyB1 ASN 41 HD22 -0.01 0.06 -0.12 -0.04 7.74 7.63 2qiyB1 TYR 42 H 0.05 0.37 0.11 -0.55 8.29 8.27 2qiyB1 TYR 42 HA -0.12 0.13 0.35 -0.75 4.56 4.16 2qiyB1 TYR 42 HB2 -0.11 -0.01 0.03 -0.04 3.06 2.93 2qiyB1 TYR 42 HB3 -0.12 0.01 0.05 -0.04 2.98 2.88 2qiyB1 TYR 42 HD2 -0.30 0.01 -0.03 -0.04 7.15 6.78 2qiyB1 TYR 42 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.56 2qiyB1 GLN 43 H 0.11 -0.03 -0.48 -0.55 8.47 7.52 2qiyB1 GLN 43 HA 0.03 0.19 0.62 -0.75 4.36 4.45 2qiyB1 GLN 43 HB2 0.08 -0.05 -0.02 -0.04 2.15 2.11 2qiyB1 GLN 43 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 2qiyB1 GLN 43 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.36 2qiyB1 GLN 43 HG3 0.02 0.04 0.00 -0.04 2.39 2.41 2qiyB1 GLN 43 HE21 -0.03 0.02 -0.22 -0.04 6.97 6.70 2qiyB1 GLN 43 HE22 -0.00 0.06 -0.16 -0.04 7.69 7.55 2qiyB1 SER 44 H -0.00 0.37 -0.35 -0.55 8.46 7.93 2qiyB1 SER 44 HA -0.01 0.09 0.41 -0.75 4.49 4.23 2qiyB1 SER 44 HB2 -0.05 0.21 0.10 -0.04 3.95 4.17 2qiyB1 SER 44 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.92 2qiyB1 ASP 51 HA 0.04 -0.14 0.27 -0.75 4.63 4.04 2qiyB1 ASP 51 HB2 0.06 0.05 0.20 -0.04 2.71 2.98 2qiyB1 ASP 51 HB3 0.06 -0.00 0.02 -0.04 2.70 2.74 2qiyB1 ASP 52 H 0.06 0.04 0.11 -0.55 8.40 8.06 2qiyB1 ASP 52 HA -0.06 0.31 0.86 -0.75 4.63 4.99 2qiyB1 ASP 52 HB2 0.00 0.01 0.25 -0.04 2.71 2.93 2qiyB1 ASP 52 HB3 -0.02 0.05 0.04 -0.04 2.70 2.72 2qiyB1 VAL 53 H 0.14 0.10 -0.09 -0.55 8.24 7.83 2qiyB1 VAL 53 HA 0.23 0.18 0.61 -0.75 4.13 4.39 2qiyB1 VAL 53 HB 0.18 0.03 0.00 -0.04 2.12 2.29 2qiyB1 VAL 53 HG13 0.17 -0.03 -0.40 -0.04 0.97 0.67 2qiyB1 VAL 53 HG23 0.07 -0.02 -0.17 -0.04 0.95 0.80 2qiyB1 LEU 54 H -0.12 0.15 0.09 -0.55 8.37 7.94 2qiyB1 LEU 54 HA -0.16 0.24 0.76 -0.75 4.35 4.44 2qiyB1 LEU 54 HB2 -0.85 -0.09 -0.06 -0.04 1.64 0.60 2qiyB1 LEU 54 HB3 -0.39 0.10 -0.02 -0.04 1.64 1.29 2qiyB1 LEU 54 HG -1.03 -0.10 -0.54 -0.04 1.64 -0.07 2qiyB1 LEU 54 HD13 -1.21 -0.00 -0.15 -0.04 0.93 -0.47 2qiyB1 LEU 54 HD23 -0.35 0.05 -0.12 -0.04 0.89 0.43 2qiyB1 PRO 55 HA 0.02 0.05 0.53 -0.51 4.44 4.54 2qiyB1 PRO 55 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 2qiyB1 PRO 55 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2qiyB1 PRO 55 HG2 -0.07 0.03 0.11 -0.04 2.03 2.06 2qiyB1 PRO 55 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 2qiyB1 PRO 55 HD2 -0.14 0.14 0.20 -0.04 3.68 3.84 2qiyB1 PRO 55 HD3 -0.06 0.15 0.13 -0.04 3.65 3.84 2qiyB1 THR 56 H 0.01 0.16 0.21 -0.55 8.28 8.11 2qiyB1 THR 56 HA -0.02 0.14 0.93 -0.75 4.39 4.69 2qiyB1 THR 56 HB -0.03 -0.02 -0.14 -0.04 4.32 4.09 2qiyB1 THR 56 HG23 0.07 0.06 -0.33 -0.04 1.22 0.98 2qiyB1 VAL 57 H -0.09 0.65 0.27 -0.55 8.24 8.52 2qiyB1 VAL 57 HA -0.06 0.14 0.93 -0.75 4.13 4.38 2qiyB1 VAL 57 HB -0.04 -0.02 -0.14 -0.04 2.12 1.87 2qiyB1 VAL 57 HG13 -0.22 0.03 -0.13 -0.04 0.97 0.61 2qiyB1 VAL 57 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.85 2qiyB1 LYS 58 H -0.08 0.14 0.18 -0.55 8.42 8.11 2qiyB1 LYS 58 HA -0.11 0.36 1.07 -0.75 4.32 4.88 2qiyB1 LYS 58 HB2 -0.06 -0.04 0.15 -0.04 1.87 1.89 2qiyB1 LYS 58 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 2qiyB1 LYS 58 HG2 -0.05 0.05 0.00 -0.04 1.46 1.42 2qiyB1 LYS 58 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 2qiyB1 LYS 58 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2qiyB1 LYS 58 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2qiyB1 LYS 58 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2qiyB1 LYS 58 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.90 2qiyB1 VAL 59 H -0.15 0.83 0.42 -0.55 8.24 8.79 2qiyB1 VAL 59 HA -0.12 0.13 0.83 -0.75 4.13 4.21 2qiyB1 VAL 59 HB -0.30 -0.05 -0.01 -0.04 2.12 1.72 2qiyB1 VAL 59 HG13 -0.15 0.03 -0.33 -0.04 0.97 0.48 2qiyB1 VAL 59 HG23 -0.51 0.03 -0.30 -0.04 0.95 0.12 2qiyB1 THR 60 H -0.07 0.20 0.15 -0.55 8.28 8.00 2qiyB1 THR 60 HA -0.05 0.27 1.09 -0.75 4.39 4.96 2qiyB1 THR 60 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 2qiyB1 THR 60 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.08 2qiyB1 GLY 61 H -0.02 0.82 0.13 -0.55 8.43 8.81 2qiyB1 GLY 61 HA2 -0.01 0.16 0.49 -0.51 4.01 4.14 2qiyB1 GLY 61 HA3 -0.02 0.04 0.58 -0.51 4.01 4.10 2qiyB1 ARG 62 H -0.02 0.57 0.32 -0.55 8.46 8.78 2qiyB1 ARG 62 HA -0.07 0.08 0.24 -0.75 4.34 3.83 2qiyB1 ARG 62 HB2 -0.01 0.21 -0.02 -0.04 1.90 2.04 2qiyB1 ARG 62 HB3 -0.07 -0.08 0.15 -0.04 1.80 1.75 2qiyB1 ARG 62 HG2 -0.28 -0.11 -0.26 -0.04 1.67 0.99 2qiyB1 ARG 62 HG3 -0.15 0.05 0.00 -0.04 1.67 1.54 2qiyB1 ARG 62 HD2 -0.75 -0.13 -0.28 -0.04 3.22 2.02 2qiyB1 ARG 62 HD3 -0.11 0.36 0.00 -0.04 3.22 3.43 2qiyB1 GLU 63 H -0.05 0.12 -0.05 -0.55 8.60 8.07 2qiyB1 GLU 63 HA -0.05 0.09 0.50 -0.75 4.29 4.07 2qiyB1 GLU 63 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 2qiyB1 GLU 63 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2qiyB1 GLU 63 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2qiyB1 GLU 63 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.33 2qiyB1 ASN 64 H -0.04 0.21 -0.19 -0.55 8.53 7.96 2qiyB1 ASN 64 HA -0.02 0.04 0.48 -0.75 4.76 4.51 2qiyB1 ASN 64 HB2 -0.05 0.33 0.05 -0.04 2.88 3.17 2qiyB1 ASN 64 HB3 -0.05 -0.06 0.02 -0.04 2.79 2.66 2qiyB1 ASN 64 HD21 -0.02 -0.05 0.06 -0.04 7.03 6.99 2qiyB1 ASN 64 HD22 -0.03 0.13 0.16 -0.04 7.74 7.96 2qiyB1 ILE 65 H -0.09 0.56 -0.27 -0.55 8.25 7.90 2qiyB1 ILE 65 HA -0.21 0.01 0.38 -0.75 4.18 3.61 2qiyB1 ILE 65 HB -0.18 0.10 0.05 -0.04 1.89 1.81 2qiyB1 ILE 65 HG12 -0.33 -0.05 -0.17 -0.04 1.49 0.90 2qiyB1 ILE 65 HG13 -0.18 0.02 -0.32 -0.04 1.21 0.69 2qiyB1 ILE 65 HG23 -0.44 -0.02 -0.19 -0.04 0.93 0.25 2qiyB1 ILE 65 HD13 -0.27 -0.01 -0.38 -0.04 0.88 0.18 2qiyB1 ASN 66 H -0.05 0.67 -0.12 -0.55 8.53 8.49 2qiyB1 ASN 66 HA 0.14 -0.00 0.48 -0.75 4.76 4.62 2qiyB1 ASN 66 HB2 -0.06 -0.03 0.08 -0.04 2.88 2.83 2qiyB1 ASN 66 HB3 -0.02 0.12 0.16 -0.04 2.79 3.01 2qiyB1 ASN 66 HD21 0.14 0.06 0.12 -0.04 7.03 7.30 2qiyB1 ASN 66 HD22 0.14 -0.12 0.04 -0.04 7.74 7.75 2qiyB1 LYS 67 H 0.01 0.48 -0.15 -0.55 8.42 8.21 2qiyB1 LYS 67 HA 0.02 -0.00 0.43 -0.75 4.32 4.02 2qiyB1 LYS 67 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2qiyB1 LYS 67 HB3 0.02 0.11 0.14 -0.04 1.79 2.02 2qiyB1 LYS 67 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 2qiyB1 LYS 67 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2qiyB1 LYS 67 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2qiyB1 LYS 67 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2qiyB1 LYS 67 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2qiyB1 LYS 67 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qiyB1 PHE 68 H 0.07 0.50 -0.30 -0.55 8.34 8.06 2qiyB1 PHE 68 HA -0.08 0.01 0.40 -0.75 4.62 4.19 2qiyB1 PHE 68 HB2 -0.19 0.00 0.05 -0.04 3.15 2.98 2qiyB1 PHE 68 HB3 -0.41 0.11 0.15 -0.04 3.06 2.86 2qiyB1 PHE 68 HD2 -0.70 0.01 -0.10 -0.04 7.28 6.44 2qiyB1 PHE 68 HE2 -0.16 -0.07 -0.07 -0.04 7.38 7.04 2qiyB1 PHE 68 HZ 0.07 0.34 -0.02 -0.04 7.32 7.67 2qiyB1 PHE 69 H -0.02 0.58 -0.01 -0.55 8.34 8.34 2qiyB1 PHE 69 HA -0.20 0.02 0.37 -0.75 4.62 4.06 2qiyB1 PHE 69 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 2qiyB1 PHE 69 HB3 -0.00 0.04 0.02 -0.04 3.06 3.07 2qiyB1 PHE 69 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.16 2qiyB1 PHE 69 HE2 -0.21 -0.02 -0.11 -0.04 7.38 7.00 2qiyB1 PHE 69 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.15 2qiyB1 SER 70 H 0.08 0.69 -0.17 -0.55 8.46 8.52 2qiyB1 SER 70 HA 0.03 -0.05 0.32 -0.75 4.49 4.04 2qiyB1 SER 70 HB2 0.02 0.07 0.10 -0.04 3.95 4.11 2qiyB1 SER 70 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 2qiyB1 ARG 71 H -0.05 0.67 -0.10 -0.55 8.46 8.42 2qiyB1 ARG 71 HA -0.05 -0.01 0.47 -0.75 4.34 4.00 2qiyB1 ASN 72 H -0.18 0.36 -0.60 -0.55 8.53 7.57 2qiyB1 ASN 72 HA -0.19 0.12 0.77 -0.75 4.76 4.70 2qiyB1 ASN 72 HB2 -0.40 0.16 0.08 -0.04 2.88 2.68 2qiyB1 ASN 72 HB3 -0.55 -0.13 0.16 -0.04 2.79 2.24 2qiyB1 ASN 72 HD21 -0.32 -0.12 -0.07 -0.04 7.03 6.48 2qiyB1 ASN 72 HD22 -1.17 0.27 -0.01 -0.04 7.74 6.79 2qiyB1 ASP 73 H -0.08 0.42 -0.32 -0.55 8.40 7.87 2qiyB1 ASP 73 HA -0.04 0.07 0.34 -0.75 4.63 4.25 2qiyB1 ASP 73 HB2 -0.03 0.28 0.21 -0.04 2.71 3.13 2qiyB1 ASP 73 HB3 -0.04 -0.10 0.11 -0.04 2.70 2.64 2qiyB1 ALA 74 H -0.07 0.13 -0.10 -0.55 8.40 7.81 2qiyB1 ALA 74 HA -0.04 0.09 0.40 -0.75 4.34 4.04 2qiyB1 ALA 74 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 2qiyB1 LYS 75 H -0.18 0.10 -0.17 -0.55 8.42 7.61 2qiyB1 LYS 75 HA -0.10 0.04 0.45 -0.75 4.32 3.97 2qiyB1 LYS 75 HB2 -0.32 -0.04 0.10 -0.04 1.87 1.57 2qiyB1 LYS 75 HB3 -0.69 0.10 0.13 -0.04 1.79 1.28 2qiyB1 LYS 75 HG2 -0.85 -0.01 -0.03 -0.04 1.46 0.53 2qiyB1 LYS 75 HG3 -0.61 -0.00 -0.14 -0.04 1.46 0.67 2qiyB1 LYS 75 HD2 -0.18 -0.01 0.04 -0.04 1.69 1.50 2qiyB1 LYS 75 HD3 -0.24 0.01 0.00 -0.04 1.68 1.41 2qiyB1 LYS 75 HE2 -0.55 0.01 -0.05 -0.04 2.99 2.36 2qiyB1 LYS 75 HE3 -1.17 -0.03 -0.07 -0.04 2.99 1.69 2qiyB1 VAL 76 H -0.20 0.70 -0.02 -0.55 8.24 8.17 2qiyB1 VAL 76 HA 0.18 -0.05 0.38 -0.75 4.13 3.88 2qiyB1 VAL 76 HB -0.02 0.10 0.12 -0.04 2.12 2.28 2qiyB1 VAL 76 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.92 2qiyB1 VAL 76 HG23 0.14 -0.01 0.01 -0.04 0.95 1.06 2qiyB1 ARG 77 H -0.02 0.56 -0.08 -0.55 8.46 8.36 2qiyB1 ARG 77 HA -0.03 0.21 0.54 -0.75 4.34 4.30 2qiyB1 ARG 77 HB2 -0.02 0.07 0.17 -0.04 1.90 2.08 2qiyB1 ARG 77 HB3 -0.02 -0.07 0.10 -0.04 1.80 1.77 2qiyB1 ARG 77 HG2 -0.03 0.22 0.01 -0.04 1.67 1.83 2qiyB1 ARG 77 HG3 -0.03 0.00 0.08 -0.04 1.67 1.68 2qiyB1 ARG 77 HD2 -0.02 -0.09 -0.06 -0.04 3.22 3.00 2qiyB1 ARG 77 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.16 2qiyB1 SER 78 H 0.09 0.40 -0.52 -0.55 8.46 7.88 2qiyB1 SER 78 HA 0.01 0.11 0.73 -0.75 4.49 4.58 2qiyB1 SER 78 HB2 0.12 -0.33 0.27 -0.04 3.95 3.96 2qiyB1 SER 78 HB3 0.06 0.05 0.12 -0.04 3.93 4.12 2qiyB1 LEU 79 H 0.03 0.48 -0.21 -0.55 8.37 8.12 2qiyB1 LEU 79 HA -0.86 0.07 0.61 -0.75 4.35 3.42 2qiyB1 LEU 79 HB2 0.11 0.00 0.14 -0.04 1.64 1.85 2qiyB1 LEU 79 HB3 -0.08 0.06 0.11 -0.04 1.64 1.68 2qiyB1 LEU 79 HG -0.98 0.05 0.03 -0.04 1.64 0.71 2qiyB1 LEU 79 HD13 0.27 -0.04 -0.05 -0.04 0.93 1.08 2qiyB1 LEU 79 HD23 -0.25 -0.02 -0.32 -0.04 0.89 0.25 2qiyB1 LYS 80 H -0.86 0.82 0.50 -0.55 8.42 8.33 2qiyB1 LYS 80 HA -0.39 0.14 0.82 -0.75 4.32 4.15 2qiyB1 LYS 80 HB2 -1.76 -0.06 -0.10 -0.04 1.87 -0.08 2qiyB1 LYS 80 HB3 -0.56 -0.06 0.03 -0.04 1.79 1.16 2qiyB1 LYS 80 HG2 -0.27 0.02 -0.13 -0.04 1.46 1.05 2qiyB1 LYS 80 HG3 -0.39 0.17 -0.59 -0.04 1.46 0.60 2qiyB1 LYS 80 HD2 -0.44 -0.05 -0.22 -0.04 1.69 0.95 2qiyB1 LYS 80 HD3 -0.23 -0.06 -0.11 -0.04 1.68 1.25 2qiyB1 LYS 80 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 2qiyB1 LYS 80 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 2qiyB1 LEU 81 H -0.25 0.25 0.18 -0.55 8.37 8.01 2qiyB1 LEU 81 HA -0.03 0.18 0.65 -0.75 4.35 4.39 2qiyB1 LEU 81 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.55 2qiyB1 LEU 81 HB3 -0.38 0.07 -0.14 -0.04 1.64 1.14 2qiyB1 LEU 81 HG -0.27 -0.04 -0.23 -0.04 1.64 1.06 2qiyB1 LEU 81 HD13 -0.46 -0.01 -0.25 -0.04 0.93 0.17 2qiyB1 LEU 81 HD23 -0.72 -0.00 -0.20 -0.04 0.89 -0.08 2qiyB1 LYS 82 H 0.14 0.71 0.33 -0.55 8.42 9.05 2qiyB1 LYS 82 HA 0.05 0.14 0.80 -0.75 4.32 4.56 2qiyB1 LYS 82 HB2 0.09 0.04 0.10 -0.04 1.87 2.06 2qiyB1 LYS 82 HB3 0.09 -0.07 0.26 -0.04 1.79 2.03 2qiyB1 LYS 82 HG2 0.04 -0.02 -0.31 -0.04 1.46 1.13 2qiyB1 LYS 82 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 2qiyB1 LYS 82 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2qiyB1 LYS 82 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 2qiyB1 LYS 82 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2qiyB1 LYS 82 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2qiyB1 LEU 83 H 0.03 0.22 0.03 -0.55 8.37 8.10 2qiyB1 LEU 83 HA 0.06 0.11 0.73 -0.75 4.35 4.49 2qiyB1 LEU 83 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 2qiyB1 LEU 83 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 2qiyB1 LEU 83 HG 0.08 0.00 -0.08 -0.04 1.64 1.60 2qiyB1 LEU 83 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 2qiyB1 LEU 83 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 2qiyB1 ASP 84 H -0.03 0.62 0.54 -0.55 8.40 8.97 2qiyB1 ASP 84 HA 0.02 0.12 0.63 -0.75 4.63 4.65 2qiyB1 ASP 84 HB2 -0.07 0.05 0.01 -0.04 2.71 2.67 2qiyB1 ASP 84 HB3 -0.02 -0.03 -0.06 -0.04 2.70 2.55 2qiyB1 THR 85 H -0.02 0.36 0.32 -0.55 8.28 8.39 2qiyB1 THR 85 HA 0.03 0.22 0.96 -0.75 4.39 4.84 2qiyB1 THR 85 HB -0.01 0.04 0.02 -0.04 4.32 4.33 2qiyB1 THR 85 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.94 2qiyB1 ILE 86 H 0.05 0.28 0.21 -0.55 8.25 8.24 2qiyB1 ILE 86 HA 0.09 0.33 0.97 -0.75 4.18 4.82 2qiyB1 ILE 86 HB 0.15 -0.04 0.08 -0.04 1.89 2.03 2qiyB1 ILE 86 HG12 0.14 0.05 -0.02 -0.04 1.49 1.61 2qiyB1 ILE 86 HG13 0.13 -0.07 -0.52 -0.04 1.21 0.71 2qiyB1 ILE 86 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.90 2qiyB1 ILE 86 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 2qiyB1 ASP 87 H 0.06 0.69 0.39 -0.55 8.40 9.00 2qiyB1 ASP 87 HA -0.12 0.14 0.80 -0.75 4.63 4.70 2qiyB1 ASP 87 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.70 2qiyB1 ASP 87 HB3 -0.10 0.03 0.04 -0.04 2.70 2.63 2qiyB1 PHE 88 H -0.62 0.23 0.21 -0.55 8.34 7.61 2qiyB1 PHE 88 HA -0.08 0.32 0.86 -0.75 4.62 4.97 2qiyB1 PHE 88 HB2 -0.20 0.08 0.10 -0.04 3.15 3.09 2qiyB1 PHE 88 HB3 -0.10 -0.00 -0.06 -0.04 3.06 2.86 2qiyB1 PHE 88 HD2 -0.15 0.02 -0.31 -0.04 7.28 6.80 2qiyB1 PHE 88 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.23 2qiyB1 PHE 88 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.20 2qiyB1 GLN 89 H 0.02 0.65 0.39 -0.55 8.47 8.99 2qiyB1 GLN 89 HA -0.01 0.06 0.55 -0.75 4.36 4.21 2qiyB1 GLN 89 HB2 -0.01 -0.06 -0.01 -0.04 2.15 2.03 2qiyB1 GLN 89 HB3 0.01 0.13 0.10 -0.04 2.02 2.22 2qiyB1 GLN 89 HG2 -0.04 0.02 0.14 -0.04 2.40 2.47 2qiyB1 GLN 89 HG3 -0.08 -0.01 -0.35 -0.04 2.39 1.91 2qiyB1 GLN 89 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2qiyB1 GLN 89 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2qiyB1 TYR 90 H 0.02 0.10 0.18 -0.55 8.29 8.04 2qiyB1 TYR 90 HA -0.14 0.28 1.00 -0.75 4.56 4.94 2qiyB1 TYR 90 HB2 -0.43 -0.12 0.16 -0.04 3.06 2.62 2qiyB1 TYR 90 HB3 -0.63 0.16 0.05 -0.04 2.98 2.51 2qiyB1 TYR 90 HD2 -0.03 0.10 -0.04 -0.04 7.15 7.14 2qiyB1 TYR 90 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 2qiyB1 THR 91 H -0.00 0.70 0.15 -0.55 8.28 8.58 2qiyB1 THR 91 HA 0.06 0.12 0.64 -0.75 4.39 4.46 2qiyB1 THR 91 HB 0.02 0.10 -0.41 -0.04 4.32 3.98 2qiyB1 THR 91 HG23 0.03 -0.01 -0.40 -0.04 1.22 0.80 2qiyB1 GLY 92 H 0.11 0.13 0.11 -0.55 8.43 8.24 2qiyB1 GLY 92 HA2 0.10 0.06 0.32 -0.51 4.01 3.97 2qiyB1 GLY 92 HA3 0.10 0.07 0.28 -0.51 4.01 3.94 2qiyB1 HIS 93 H 0.18 0.15 0.18 -0.55 8.41 8.37 2qiyB1 HIS 93 HA 0.04 0.02 0.43 -0.75 4.63 4.36 2qiyB1 HIS 93 HB2 0.03 -0.00 0.17 -0.04 3.26 3.42 2qiyB1 HIS 93 HB3 0.03 0.05 0.18 -0.04 3.20 3.41 2qiyB1 HIS 93 HD2 0.02 -0.03 0.07 -0.04 6.97 6.98 2qiyB1 HIS 93 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 2qiyB1 LEU 94 H -0.13 0.13 0.23 -0.55 8.37 8.06 2qiyB1 LEU 94 HA -0.12 0.02 0.34 -0.75 4.35 3.83 2qiyB1 LEU 94 HB2 -0.28 0.13 -0.19 -0.04 1.64 1.26 2qiyB1 LEU 94 HB3 -0.16 0.04 0.18 -0.04 1.64 1.66 2qiyB1 LEU 94 HG -1.09 -0.08 -0.07 -0.04 1.64 0.36 2qiyB1 LEU 94 HD13 -0.17 0.01 -0.01 -0.04 0.93 0.73 2qiyB1 LEU 94 HD23 -0.15 0.00 0.06 -0.04 0.89 0.76 2qiyB1 HIS 95 H 0.11 0.36 -0.54 -0.55 8.41 7.80 2qiyB1 HIS 95 HA 0.04 0.01 0.00 -0.75 4.63 3.93 2qiyB1 HIS 95 HB2 -0.05 -0.09 -0.38 -0.04 3.26 2.70 2qiyB1 HIS 95 HB3 -0.12 0.08 0.17 -0.04 3.20 3.28 2qiyB1 HIS 95 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 2qiyB1 HIS 95 HE1 0.07 0.00 -0.03 -0.04 7.75 7.74 2qiyB1 LYS 96 H 0.04 0.29 -0.22 -0.55 8.42 7.98 2qiyB1 LYS 96 HA -0.06 0.15 0.70 -0.75 4.32 4.37 2qiyB1 LYS 96 HB2 0.03 0.06 0.05 -0.04 1.87 1.98 2qiyB1 LYS 96 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 2qiyB1 LYS 96 HG2 -0.07 0.08 -0.17 -0.04 1.46 1.26 2qiyB1 LYS 96 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.27 2qiyB1 LYS 96 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 2qiyB1 LYS 96 HD3 -0.14 0.10 -0.17 -0.04 1.68 1.44 2qiyB1 LYS 96 HE2 -0.09 -0.05 -0.00 -0.04 2.99 2.81 2qiyB1 LYS 96 HE3 -0.08 0.08 0.02 -0.04 2.99 2.97 2qiyB1 SER 97 H 0.11 0.25 0.12 -0.55 8.46 8.40 2qiyB1 SER 97 HA 0.23 0.26 0.91 -0.75 4.49 5.14 2qiyB1 SER 97 HB2 0.08 -0.08 -0.19 -0.04 3.95 3.72 2qiyB1 SER 97 HB3 0.08 0.03 0.00 -0.04 3.93 3.99 2qiyB1 ILE 98 H -0.03 0.53 0.33 -0.55 8.25 8.53 2qiyB1 ILE 98 HA -0.13 0.25 1.09 -0.75 4.18 4.62 2qiyB1 ILE 98 HB -0.42 -0.08 0.09 -0.04 1.89 1.43 2qiyB1 ILE 98 HG12 -0.37 0.01 -0.16 -0.04 1.49 0.93 2qiyB1 ILE 98 HG13 -0.09 0.06 -0.33 -0.04 1.21 0.81 2qiyB1 ILE 98 HG23 -0.33 -0.00 -0.19 -0.04 0.93 0.37 2qiyB1 ILE 98 HD13 -0.66 -0.01 -0.09 -0.04 0.88 0.08 2qiyB1 LEU 99 H -0.07 0.71 0.32 -0.55 8.37 8.78 2qiyB1 LEU 99 HA -0.02 0.23 0.98 -0.75 4.35 4.79 2qiyB1 LEU 99 HB2 -0.00 -0.06 0.00 -0.04 1.64 1.54 2qiyB1 LEU 99 HB3 -0.02 0.02 0.11 -0.04 1.64 1.72 2qiyB1 LEU 99 HG 0.00 -0.01 -0.31 -0.04 1.64 1.27 2qiyB1 LEU 99 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 2qiyB1 LEU 99 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2qiyB1 ILE 100 H 0.03 0.74 0.40 -0.55 8.25 8.88 2qiyB1 ILE 100 HA 0.08 0.29 1.14 -0.75 4.18 4.93 2qiyB1 ILE 100 HB 0.14 -0.08 0.09 -0.04 1.89 2.00 2qiyB1 ILE 100 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 2qiyB1 ILE 100 HG13 -0.14 -0.06 -0.52 -0.04 1.21 0.44 2qiyB1 ILE 100 HG23 0.13 0.00 -0.13 -0.04 0.93 0.89 2qiyB1 ILE 100 HD13 -0.36 0.00 -0.10 -0.04 0.88 0.38 2qiyB1 MET 101 H 0.08 0.68 0.39 -0.55 8.47 9.07 2qiyB1 MET 101 HA 0.08 0.30 1.12 -0.75 4.52 5.27 2qiyB1 MET 101 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 2qiyB1 MET 101 HB3 0.01 -0.09 0.10 -0.04 2.03 2.01 2qiyB1 MET 101 HG2 -0.01 0.03 -0.21 -0.04 2.63 2.40 2qiyB1 MET 101 HG3 -0.00 0.04 -0.01 -0.04 2.56 2.55 2qiyB1 MET 101 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.95 2qiyB1 ALA 102 H 0.13 0.80 0.44 -0.55 8.40 9.22 2qiyB1 ALA 102 HA 0.08 0.33 1.10 -0.75 4.34 5.10 2qiyB1 ALA 102 HB3 0.30 -0.02 0.07 -0.04 1.41 1.72 2qiyB1 THR 103 H -0.08 0.44 0.38 -0.55 8.28 8.48 2qiyB1 THR 103 HA -0.62 0.28 0.84 -0.75 4.39 4.13 2qiyB1 THR 103 HB -0.26 0.14 0.28 -0.04 4.32 4.44 2qiyB1 THR 103 HG23 -0.11 -0.01 -0.12 -0.04 1.22 0.94 2qiyB1 GLY 104 H -0.96 0.61 0.41 -0.55 8.43 7.95 2qiyB1 GLY 104 HA2 -0.14 -0.02 0.47 -0.51 4.01 3.81 2qiyB1 GLY 104 HA3 -0.12 0.24 0.76 -0.51 4.01 4.37 2qiyB1 GLU 105 H 0.19 0.59 0.38 -0.55 8.60 9.22 2qiyB1 GLU 105 HA 0.32 0.28 1.03 -0.75 4.29 5.16 2qiyB1 GLU 105 HB2 0.12 -0.05 0.15 -0.04 2.09 2.26 2qiyB1 GLU 105 HB3 0.14 0.02 -0.03 -0.04 1.99 2.08 2qiyB1 GLU 105 HG2 0.09 0.04 -0.08 -0.04 2.34 2.35 2qiyB1 GLU 105 HG3 0.05 -0.09 -0.30 -0.04 2.34 1.95 2qiyB1 MET 106 H 0.41 0.85 0.41 -0.55 8.47 9.59 2qiyB1 MET 106 HA -0.05 0.21 1.03 -0.75 4.52 4.95 2qiyB1 MET 106 HB2 -0.43 -0.10 -0.05 -0.04 2.15 1.54 2qiyB1 MET 106 HB3 0.15 -0.00 0.06 -0.04 2.03 2.19 2qiyB1 MET 106 HG2 -1.18 0.03 -0.11 -0.04 2.63 1.34 2qiyB1 MET 106 HG3 -0.66 0.14 0.08 -0.04 2.56 2.08 2qiyB1 MET 106 HE3 -0.88 -0.01 -0.14 -0.04 2.10 1.03 2qiyB1 PHE 107 H -0.46 0.80 0.41 -0.55 8.34 8.54 2qiyB1 PHE 107 HA 0.18 0.13 0.38 -0.75 4.62 4.56 2qiyB1 PHE 107 HB2 0.18 0.13 -0.01 -0.04 3.15 3.41 2qiyB1 PHE 107 HB3 0.10 -0.03 -0.20 -0.04 3.06 2.89 2qiyB1 PHE 107 HD2 0.02 0.06 -0.27 -0.04 7.28 7.05 2qiyB1 PHE 107 HE2 -0.01 -0.06 -0.20 -0.04 7.38 7.08 2qiyB1 PHE 107 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.11 2qiyB1 TRP 108 H 0.66 0.26 0.16 -0.55 7.97 8.50 2qiyB1 TRP 108 HA -0.12 0.42 0.83 -0.75 4.62 5.00 2qiyB1 TRP 108 HB2 0.09 -0.03 -0.02 -0.04 3.23 3.23 2qiyB1 TRP 108 HB3 0.02 0.03 0.03 -0.04 3.23 3.26 2qiyB1 TRP 108 HD1 -0.00 0.22 -0.14 -0.04 7.22 7.25 2qiyB1 TRP 108 HE1 0.31 -0.02 -0.11 -0.04 10.20 10.35 2qiyB1 TRP 108 HE3 0.16 0.01 -0.14 -0.04 7.59 7.57 2qiyB1 TRP 108 HZ2 0.14 -0.06 -0.10 -0.04 7.44 7.38 2qiyB1 TRP 108 HZ3 -0.35 0.05 -0.19 -0.04 7.13 6.60 2qiyB1 TRP 108 HH2 -0.17 -0.06 -0.14 -0.04 7.19 6.78 2qiyB1 THR 109 H 0.15 0.31 0.21 -0.55 8.28 8.40 2qiyB1 THR 109 HA 0.17 -0.04 0.38 -0.75 4.39 4.14 2qiyB1 THR 109 HB 0.10 -0.01 0.16 -0.04 4.32 4.53 2qiyB1 THR 109 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.21 2qiyB1 GLY 110 H 0.22 0.08 0.21 -0.55 8.43 8.40 2qiyB1 GLY 110 HA2 0.11 -0.05 0.35 -0.51 4.01 3.92 2qiyB1 GLY 110 HA3 0.11 0.03 0.36 -0.51 4.01 4.00 2qiyB1 THR 111 H 0.33 0.59 -0.17 -0.55 8.28 8.48 2qiyB1 THR 111 HA 0.16 0.14 0.78 -0.75 4.39 4.71 2qiyB1 THR 111 HB 0.34 0.03 0.13 -0.04 4.32 4.78 2qiyB1 THR 111 HG23 0.28 0.03 -0.14 -0.04 1.22 1.35 2qiyB1 PRO 112 HA -0.06 0.03 0.62 -0.51 4.44 4.52 2qiyB1 PRO 112 HB2 -0.20 0.14 0.07 -0.04 2.28 2.25 2qiyB1 PRO 112 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.02 2qiyB1 PRO 112 HG2 -0.14 0.08 0.04 -0.04 2.03 1.97 2qiyB1 PRO 112 HG3 -0.04 0.03 0.09 -0.04 2.03 2.08 2qiyB1 PRO 112 HD2 0.14 0.07 0.25 -0.04 3.68 4.11 2qiyB1 PRO 112 HD3 0.05 0.13 0.18 -0.04 3.65 3.97 2qiyB1 VAL 113 H -0.12 0.02 0.14 -0.55 8.24 7.73 2qiyB1 VAL 113 HA 0.18 0.28 0.59 -0.75 4.13 4.43 2qiyB1 VAL 113 HB 0.07 -0.05 -0.06 -0.04 2.12 2.05 2qiyB1 VAL 113 HG13 -0.20 -0.00 -0.10 -0.04 0.97 0.64 2qiyB1 VAL 113 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 2qiyB1 TYR 114 H 0.38 0.65 0.37 -0.55 8.29 9.14 2qiyB1 TYR 114 HA 0.15 0.17 0.84 -0.75 4.56 4.97 2qiyB1 TYR 114 HB2 0.28 -0.06 0.08 -0.04 3.06 3.32 2qiyB1 TYR 114 HB3 0.21 0.02 0.01 -0.04 2.98 3.18 2qiyB1 TYR 114 HD2 0.15 0.09 -0.32 -0.04 7.15 7.03 2qiyB1 TYR 114 HE2 0.12 0.05 -0.20 -0.04 6.85 6.77 2qiyB1 LYS 115 H 0.23 0.24 0.25 -0.55 8.42 8.58 2qiyB1 LYS 115 HA 0.20 0.18 0.88 -0.75 4.32 4.83 2qiyB1 LYS 115 HB2 0.09 -0.06 0.18 -0.04 1.87 2.04 2qiyB1 LYS 115 HB3 0.13 0.24 0.29 -0.04 1.79 2.40 2qiyB1 LYS 115 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 2qiyB1 LYS 115 HG3 0.01 0.04 0.00 -0.04 1.46 1.46 2qiyB1 LYS 115 HD2 -0.05 -0.04 0.06 -0.04 1.69 1.62 2qiyB1 LYS 115 HD3 0.02 0.09 0.10 -0.04 1.68 1.84 2qiyB1 LYS 115 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2qiyB1 LYS 115 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2qiyB1 PHE 116 H -0.02 0.61 0.48 -0.55 8.34 8.86 2qiyB1 PHE 116 HA -0.03 0.20 1.07 -0.75 4.62 5.12 2qiyB1 PHE 116 HB2 -0.38 0.03 -0.02 -0.04 3.15 2.73 2qiyB1 PHE 116 HB3 0.04 0.02 -0.28 -0.04 3.06 2.81 2qiyB1 PHE 116 HD2 0.01 0.06 -0.38 -0.04 7.28 6.92 2qiyB1 PHE 116 HE2 0.05 0.01 -0.34 -0.04 7.38 7.06 2qiyB1 PHE 116 HZ -0.06 0.01 -0.29 -0.04 7.32 6.94 2qiyB1 CYS 117 H -0.01 0.71 0.41 -0.55 8.50 9.06 2qiyB1 CYS 117 HA -0.22 0.26 0.86 -0.75 4.58 4.73 2qiyB1 CYS 117 HB2 -0.06 0.01 0.11 -0.04 2.97 2.99 2qiyB1 CYS 117 HB3 -0.10 -0.01 0.12 -0.04 2.97 2.94 2qiyB1 GLN 118 H 0.06 0.69 0.39 -0.55 8.47 9.07 2qiyB1 GLN 118 HA -0.03 0.34 1.22 -0.75 4.36 5.13 2qiyB1 GLN 118 HB2 0.31 -0.04 -0.16 -0.04 2.15 2.22 2qiyB1 GLN 118 HB3 0.35 -0.07 0.04 -0.04 2.02 2.30 2qiyB1 GLN 118 HG2 -0.80 -0.03 -0.25 -0.04 2.40 1.28 2qiyB1 GLN 118 HG3 -0.25 0.14 -0.12 -0.04 2.39 2.12 2qiyB1 GLN 118 HE21 0.50 0.01 -0.12 -0.04 6.97 7.32 2qiyB1 GLN 118 HE22 -0.15 -0.01 -0.17 -0.04 7.69 7.32 2qiyB1 THR 119 H -0.19 0.67 0.43 -0.55 8.28 8.64 2qiyB1 THR 119 HA -0.02 0.37 1.33 -0.75 4.39 5.32 2qiyB1 THR 119 HB -0.03 0.04 0.09 -0.04 4.32 4.39 2qiyB1 THR 119 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.04 2qiyB1 PHE 120 H 0.14 0.70 0.45 -0.55 8.34 9.08 2qiyB1 PHE 120 HA -0.04 0.36 1.05 -0.75 4.62 5.23 2qiyB1 PHE 120 HB2 -0.19 -0.07 0.02 -0.04 3.15 2.87 2qiyB1 PHE 120 HB3 -0.25 0.03 0.03 -0.04 3.06 2.83 2qiyB1 PHE 120 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 2qiyB1 PHE 120 HE2 -0.57 0.00 -0.13 -0.04 7.38 6.64 2qiyB1 PHE 120 HZ -0.81 0.01 -0.13 -0.04 7.32 6.35 2qiyB1 ILE 121 H 0.05 0.45 0.39 -0.55 8.25 8.60 2qiyB1 ILE 121 HA -0.03 0.40 1.02 -0.75 4.18 4.81 2qiyB1 ILE 121 HB 0.02 -0.12 0.12 -0.04 1.89 1.88 2qiyB1 ILE 121 HG12 0.00 0.06 -0.00 -0.04 1.49 1.51 2qiyB1 ILE 121 HG13 0.01 -0.05 -0.34 -0.04 1.21 0.79 2qiyB1 ILE 121 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 2qiyB1 ILE 121 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 2qiyB1 LEU 122 H -0.12 0.68 0.33 -0.55 8.37 8.71 2qiyB1 LEU 122 HA -0.07 0.23 0.94 -0.75 4.35 4.69 2qiyB1 LEU 122 HB2 -0.46 -0.05 0.13 -0.04 1.64 1.22 2qiyB1 LEU 122 HB3 -0.24 0.03 -0.08 -0.04 1.64 1.31 2qiyB1 LEU 122 HG -0.60 0.00 -0.16 -0.04 1.64 0.85 2qiyB1 LEU 122 HD13 -0.95 0.00 -0.11 -0.04 0.93 -0.17 2qiyB1 LEU 122 HD23 -0.97 0.02 -0.22 -0.04 0.89 -0.33 2qiyB1 LEU 123 H 0.12 0.76 0.35 -0.55 8.37 9.05 2qiyB1 LEU 123 HA 0.17 0.14 0.88 -0.75 4.35 4.79 2qiyB1 LEU 123 HB2 0.08 -0.10 0.00 -0.04 1.64 1.58 2qiyB1 LEU 123 HB3 0.08 -0.01 0.12 -0.04 1.64 1.78 2qiyB1 LEU 123 HG 0.05 0.30 -0.14 -0.04 1.64 1.80 2qiyB1 LEU 123 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 2qiyB1 LEU 123 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 2qiyB1 PRO 124 HA -0.77 0.17 0.43 -0.51 4.44 3.76 2qiyB1 PRO 124 HB2 -0.13 0.04 0.02 -0.04 2.28 2.17 2qiyB1 PRO 124 HB3 -0.38 0.08 0.02 -0.04 2.02 1.69 2qiyB1 PRO 124 HG2 0.00 -0.04 0.01 -0.04 2.03 1.96 2qiyB1 PRO 124 HG3 0.02 0.23 0.04 -0.04 2.03 2.28 2qiyB1 PRO 124 HD2 0.07 -0.01 0.14 -0.04 3.68 3.84 2qiyB1 PRO 124 HD3 0.22 0.16 0.12 -0.04 3.65 4.11 2qiyB1 SER 125 H -0.26 0.69 0.08 -0.55 8.46 8.42 2qiyB1 SER 125 HA -0.04 0.10 0.47 -0.75 4.49 4.27 2qiyB1 SER 125 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 2qiyB1 SER 125 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.87 2qiyB1 SER 129 HA -0.05 -0.02 0.23 -0.75 4.49 3.90 2qiyB1 SER 129 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2qiyB1 SER 129 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2qiyB1 THR 130 H -0.08 0.10 0.19 -0.55 8.28 7.94 2qiyB1 THR 130 HA 0.07 0.20 0.68 -0.75 4.39 4.58 2qiyB1 THR 130 HB 0.10 0.03 0.14 -0.04 4.32 4.56 2qiyB1 THR 130 HG23 0.05 0.01 -0.03 -0.04 1.22 1.20 2qiyB1 PHE 131 H 0.23 0.24 0.17 -0.55 8.34 8.44 2qiyB1 PHE 131 HA 0.00 0.19 0.78 -0.75 4.62 4.84 2qiyB1 PHE 131 HB2 -0.05 -0.02 -0.03 -0.04 3.15 3.01 2qiyB1 PHE 131 HB3 -0.09 -0.05 -0.16 -0.04 3.06 2.73 2qiyB1 PHE 131 HD2 -0.03 -0.09 -0.46 -0.04 7.28 6.66 2qiyB1 PHE 131 HE2 0.01 0.14 -0.06 -0.04 7.38 7.43 2qiyB1 PHE 131 HZ 0.04 0.01 -0.07 -0.04 7.32 7.26 2qiyB1 ASP 132 H 0.12 0.70 0.23 -0.55 8.40 8.90 2qiyB1 ASP 132 HA 0.12 0.36 0.80 -0.75 4.63 5.15 2qiyB1 ASP 132 HB2 0.07 0.00 0.04 -0.04 2.71 2.78 2qiyB1 ASP 132 HB3 0.09 -0.09 -0.16 -0.04 2.70 2.49 2qiyB1 ILE 133 H 0.03 0.81 0.38 -0.55 8.25 8.92 2qiyB1 ILE 133 HA -0.04 0.18 0.81 -0.75 4.18 4.37 2qiyB1 ILE 133 HB -0.51 -0.05 0.09 -0.04 1.89 1.38 2qiyB1 ILE 133 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.34 2qiyB1 ILE 133 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 2qiyB1 ILE 133 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 2qiyB1 ILE 133 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.55 2qiyB1 THR 134 H 0.05 0.60 0.43 -0.55 8.28 8.81 2qiyB1 THR 134 HA 0.11 0.07 0.98 -0.75 4.39 4.80 2qiyB1 THR 134 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 2qiyB1 THR 134 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 2qiyB1 ASN 135 H 0.08 0.27 0.30 -0.55 8.53 8.63 2qiyB1 ASN 135 HA 0.09 0.35 0.94 -0.75 4.76 5.38 2qiyB1 ASN 135 HB2 0.03 -0.12 0.04 -0.04 2.88 2.79 2qiyB1 ASN 135 HB3 0.01 0.05 -0.05 -0.04 2.79 2.76 2qiyB1 ASN 135 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 2qiyB1 ASN 135 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2qiyB1 ASP 136 H 0.06 0.46 0.20 -0.55 8.40 8.58 2qiyB1 ASP 136 HA -0.26 0.32 0.92 -0.75 4.63 4.85 2qiyB1 ASP 136 HB2 0.27 0.03 -0.14 -0.04 2.71 2.83 2qiyB1 ASP 136 HB3 0.36 -0.02 0.10 -0.04 2.70 3.09 2qiyB1 ILE 137 H -0.23 0.70 0.36 -0.55 8.25 8.53 2qiyB1 ILE 137 HA -0.05 0.20 1.09 -0.75 4.18 4.67 2qiyB1 ILE 137 HB -0.08 -0.07 0.13 -0.04 1.89 1.83 2qiyB1 ILE 137 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 2qiyB1 ILE 137 HG13 -0.04 -0.10 -0.27 -0.04 1.21 0.75 2qiyB1 ILE 137 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.68 2qiyB1 ILE 137 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 2qiyB1 ILE 138 H -0.07 0.58 0.31 -0.55 8.25 8.52 2qiyB1 ILE 138 HA -0.11 0.28 1.19 -0.75 4.18 4.78 2qiyB1 ILE 138 HB -0.11 -0.02 0.04 -0.04 1.89 1.75 2qiyB1 ILE 138 HG12 -0.77 -0.03 -0.19 -0.04 1.49 0.46 2qiyB1 ILE 138 HG13 -0.10 0.12 -0.00 -0.04 1.21 1.18 2qiyB1 ILE 138 HG23 -0.22 0.02 -0.02 -0.04 0.93 0.67 2qiyB1 ILE 138 HD13 -0.39 -0.01 -0.11 -0.04 0.88 0.32 2qiyB1 ARG 139 H -0.16 0.73 0.34 -0.55 8.46 8.82 2qiyB1 ARG 139 HA -0.10 0.10 0.76 -0.75 4.34 4.34 2qiyB1 ARG 139 HB2 -0.04 0.01 -0.06 -0.04 1.90 1.77 2qiyB1 ARG 139 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.75 2qiyB1 ARG 139 HG2 -0.01 -0.06 -0.07 -0.04 1.67 1.50 2qiyB1 ARG 139 HG3 0.00 0.02 -0.36 -0.04 1.67 1.29 2qiyB1 ARG 139 HD2 0.04 0.02 0.01 -0.04 3.22 3.24 2qiyB1 ARG 139 HD3 0.05 -0.02 0.12 -0.04 3.22 3.33 2qiyB1 PHE 140 H 0.11 0.15 0.15 -0.55 8.34 8.19 2qiyB1 PHE 140 HA 0.17 0.27 1.03 -0.75 4.62 5.34 2qiyB1 PHE 140 HB2 0.09 -0.12 0.19 -0.04 3.15 3.27 2qiyB1 PHE 140 HB3 0.18 0.18 0.17 -0.04 3.06 3.55 2qiyB1 PHE 140 HD2 0.14 0.17 -0.09 -0.04 7.28 7.46 2qiyB1 PHE 140 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.20 2qiyB1 PHE 140 HZ 0.13 -0.01 -0.11 -0.04 7.32 7.29 2qiyB1 ILE 141 H 0.27 0.70 0.27 -0.55 8.25 8.93 2qiyB1 ILE 141 HA 0.08 0.09 0.76 -0.75 4.18 4.36 2qiyB1 ILE 141 HB 0.07 -0.05 0.01 -0.04 1.89 1.87 2qiyB1 ILE 141 HG12 0.05 0.00 -0.27 -0.04 1.49 1.24 2qiyB1 ILE 141 HG13 -0.00 -0.02 -0.22 -0.04 1.21 0.92 2qiyB1 ILE 141 HG23 0.01 0.03 -0.15 -0.04 0.93 0.77 2qiyB1 ILE 141 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 2qiyB1 SER 142 H 0.06 0.12 0.12 -0.55 8.46 8.22 2qiyB1 SER 142 HA 0.07 0.11 0.44 -0.75 4.49 4.37 2qiyB1 SER 142 HB2 0.04 0.03 0.04 -0.04 3.95 4.01 2qiyB1 SER 142 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.92 2qiyB1 ASN 143 H 0.02 0.09 0.16 -0.55 8.53 8.25 2qiyB1 ASN 143 HA -0.04 0.11 0.42 -0.75 4.76 4.49 2qiyB1 ASN 143 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 2qiyB1 ASN 143 HB3 -0.00 -0.26 -0.01 -0.04 2.79 2.49 2qiyB1 ASN 143 HD21 0.01 0.06 0.04 -0.04 7.03 7.10 2qiyB1 ASN 143 HD22 0.01 -0.11 0.06 -0.04 7.74 7.66 2qiyB1 SER 144 H -0.24 0.14 0.16 -0.55 8.46 7.98 2qiyB1 SER 144 HA -0.22 0.13 0.36 -0.75 4.49 4.01 2qiyB1 SER 144 HB2 -1.23 -0.03 0.05 -0.04 3.95 2.69 2qiyB1 SER 144 HB3 -0.69 0.03 0.08 -0.04 3.93 3.30 2qiyB1 PHE 145 H -0.09 -0.06 -0.50 -0.55 8.34 7.14 2qiyB1 PHE 145 HA 0.01 0.26 0.61 -0.75 4.62 4.74 2qiyB1 PHE 145 HB2 0.00 -0.01 -0.00 -0.04 3.15 3.10 2qiyB1 PHE 145 HB3 0.00 0.04 0.00 -0.04 3.06 3.07 2qiyB1 PHE 145 HD2 0.00 0.07 -0.09 -0.04 7.28 7.22 2qiyB1 PHE 145 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 2qiyB1 PHE 145 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25