============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 9 1.000 47.132 60.993 95.440 -99.200 -91.000 TRP 22 1.040 32.530 54.595 96.164 -99.200 -91.000 TRP6 22 1.020 33.253 56.373 97.540 -99.200 -91.000 HIS 29 0.900 39.537 57.613 103.750 -99.200 -91.000 PHE 37 1.000 35.556 61.995 96.322 -99.200 -91.000 TYR 39 0.840 29.489 67.744 91.265 -99.200 -91.000 PHE 77 1.000 42.199 70.342 87.879 -99.200 -91.000 HIS 88 0.900 50.854 65.806 97.169 -99.200 -91.000 HIS 92 0.900 40.447 61.468 82.083 -99.200 -91.000 PHE 96 1.000 27.827 60.697 76.653 -99.200 -91.000 PHE 106 1.000 34.872 53.637 63.687 -99.200 -91.000 PHE 114 1.000 36.526 59.796 65.269 -99.200 -91.000 PHE 123 1.000 41.701 68.768 74.542 -99.200 -91.000 TYR 147 0.840 36.952 47.088 77.403 -99.200 -91.000 TYR 157 0.840 35.132 50.206 74.279 -99.200 -91.000 TYR 173 0.840 52.946 61.500 70.966 -99.200 -91.000 HIS 181 0.900 57.549 70.516 82.866 -99.200 -91.000 PHE 204 1.000 29.340 44.852 81.396 -99.200 -91.000 PHE 232 1.000 53.097 50.112 91.120 -99.200 -91.000 PHE 234 1.000 46.682 58.491 91.444 -99.200 -91.000 HIS 247 0.900 46.734 45.501 79.369 -99.200 -91.000 TYR 252 0.840 39.282 38.308 77.558 -99.200 -91.000 HIS 253 0.900 47.016 41.571 79.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qioA1 MET 1 HA -0.01 0.19 0.32 -0.75 4.52 4.26 2qioA1 MET 1 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.09 2qioA1 MET 1 HB3 -0.00 -0.00 0.08 -0.04 2.03 2.06 2qioA1 MET 1 HG2 0.01 0.01 0.10 -0.04 2.63 2.71 2qioA1 MET 1 HG3 0.00 -0.30 0.14 -0.04 2.56 2.37 2qioA1 MET 1 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 2qioA1 GLU 2 H -0.00 -0.03 0.20 -0.55 8.60 8.23 2qioA1 GLU 2 HA -0.02 0.18 0.68 -0.75 4.29 4.38 2qioA1 GLU 2 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 2qioA1 GLU 2 HB3 -0.00 -0.06 -0.04 -0.04 1.99 1.84 2qioA1 GLU 2 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 2qioA1 GLU 2 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2qioA1 LEU 3 H 0.01 0.08 0.19 -0.55 8.37 8.10 2qioA1 LEU 3 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 2qioA1 LEU 3 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 2qioA1 LEU 3 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 2qioA1 LEU 3 HG 0.03 -0.04 0.09 -0.04 1.64 1.68 2qioA1 LEU 3 HD13 0.05 0.02 -0.02 -0.04 0.93 0.93 2qioA1 LEU 3 HD23 0.05 -0.01 0.08 -0.04 0.89 0.96 2qioA1 LEU 4 H 0.02 0.79 -0.21 -0.55 8.37 8.42 2qioA1 LEU 4 HA 0.07 0.20 0.84 -0.75 4.35 4.70 2qioA1 LEU 4 HB2 0.07 0.04 -0.28 -0.04 1.64 1.43 2qioA1 LEU 4 HB3 0.29 -0.06 -0.02 -0.04 1.64 1.82 2qioA1 LEU 4 HG 0.04 -0.09 -0.23 -0.04 1.64 1.31 2qioA1 LEU 4 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.63 2qioA1 LEU 4 HD23 0.15 0.07 -0.25 -0.04 0.89 0.82 2qioA1 GLN 5 H -0.01 0.41 -0.33 -0.55 8.47 8.00 2qioA1 GLN 5 HA -0.03 0.23 0.44 -0.75 4.36 4.25 2qioA1 GLN 5 HB2 -0.02 0.04 0.25 -0.04 2.15 2.39 2qioA1 GLN 5 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 2qioA1 GLN 5 HG2 -0.03 0.05 0.14 -0.04 2.40 2.52 2qioA1 GLN 5 HG3 -0.02 -0.07 0.09 -0.04 2.39 2.34 2qioA1 GLN 5 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 2qioA1 GLN 5 HE22 -0.03 0.02 0.07 -0.04 7.69 7.71 2qioA1 GLY 6 H -0.05 0.18 0.23 -0.55 8.43 8.24 2qioA1 GLY 6 HA2 -0.06 -0.06 0.38 -0.51 4.01 3.76 2qioA1 GLY 6 HA3 -0.09 0.08 0.53 -0.51 4.01 4.01 2qioA1 LYS 7 H -0.12 0.59 -0.33 -0.55 8.42 8.00 2qioA1 LYS 7 HA -0.71 0.14 0.81 -0.75 4.32 3.80 2qioA1 LYS 7 HB2 -0.04 0.03 0.02 -0.04 1.87 1.84 2qioA1 LYS 7 HB3 -0.67 -0.07 0.00 -0.04 1.79 1.01 2qioA1 LYS 7 HG2 -0.15 0.13 -0.23 -0.04 1.46 1.17 2qioA1 LYS 7 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2qioA1 LYS 7 HD2 -0.72 0.02 -0.01 -0.04 1.69 0.94 2qioA1 LYS 7 HD3 -0.94 0.02 -0.23 -0.04 1.68 0.50 2qioA1 LYS 7 HE2 -0.21 -0.02 -0.04 -0.04 2.99 2.68 2qioA1 LYS 7 HE3 -0.17 0.06 -0.07 -0.04 2.99 2.77 2qioA1 THR 8 H 0.18 0.19 0.22 -0.55 8.28 8.32 2qioA1 THR 8 HA -0.12 0.29 1.06 -0.75 4.39 4.86 2qioA1 THR 8 HB -0.07 0.09 0.23 -0.04 4.32 4.53 2qioA1 THR 8 HG23 -0.07 -0.03 -0.25 -0.04 1.22 0.83 2qioA1 PHE 9 H 0.00 0.72 0.36 -0.55 8.34 8.87 2qioA1 PHE 9 HA -0.13 0.25 1.21 -0.75 4.62 5.20 2qioA1 PHE 9 HB2 -0.30 -0.05 -0.09 -0.04 3.15 2.68 2qioA1 PHE 9 HB3 -0.44 -0.02 -0.17 -0.04 3.06 2.38 2qioA1 PHE 9 HD2 -0.37 -0.02 -0.22 -0.04 7.28 6.63 2qioA1 PHE 9 HE2 -0.05 0.14 -0.18 -0.04 7.38 7.25 2qioA1 PHE 9 HZ -0.01 0.14 -0.14 -0.04 7.32 7.27 2qioA1 VAL 10 H 0.05 0.66 0.37 -0.55 8.24 8.77 2qioA1 VAL 10 HA -0.08 0.19 0.86 -0.75 4.13 4.35 2qioA1 VAL 10 HB 0.11 -0.03 0.23 -0.04 2.12 2.39 2qioA1 VAL 10 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.63 2qioA1 VAL 10 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 2qioA1 VAL 11 H -0.17 0.89 0.40 -0.55 8.24 8.81 2qioA1 VAL 11 HA 0.02 0.12 1.00 -0.75 4.13 4.52 2qioA1 VAL 11 HB -0.31 0.02 0.16 -0.04 2.12 1.95 2qioA1 VAL 11 HG13 0.13 -0.04 -0.18 -0.04 0.97 0.84 2qioA1 VAL 11 HG23 -0.15 0.02 -0.18 -0.04 0.95 0.60 2qioA1 MET 12 H 0.09 0.77 0.34 -0.55 8.47 9.13 2qioA1 MET 12 HA 0.10 0.18 1.07 -0.75 4.52 5.11 2qioA1 MET 12 HB2 0.07 -0.07 0.20 -0.04 2.15 2.31 2qioA1 MET 12 HB3 0.06 -0.03 -0.01 -0.04 2.03 2.01 2qioA1 MET 12 HG2 0.08 0.02 -0.21 -0.04 2.63 2.48 2qioA1 MET 12 HG3 0.13 0.08 -0.24 -0.04 2.56 2.48 2qioA1 MET 12 HE3 0.16 -0.01 -0.11 -0.04 2.10 2.10 2qioA1 GLY 13 H 0.11 0.42 0.29 -0.55 8.43 8.71 2qioA1 GLY 13 HA2 0.05 -0.04 0.34 -0.51 4.01 3.86 2qioA1 GLY 13 HA3 0.05 0.36 1.07 -0.51 4.01 4.98 2qioA1 VAL 14 H 0.20 0.22 0.04 -0.55 8.24 8.15 2qioA1 VAL 14 HA 0.17 -0.10 0.54 -0.75 4.13 3.98 2qioA1 VAL 14 HB 0.19 0.06 0.03 -0.04 2.12 2.36 2qioA1 VAL 14 HG13 -0.04 0.02 -0.26 -0.04 0.97 0.65 2qioA1 VAL 14 HG23 0.51 0.01 -0.22 -0.04 0.95 1.20 2qioA1 ALA 15 H 0.05 -0.10 0.32 -0.55 8.40 8.13 2qioA1 ALA 15 HA 0.01 0.16 0.86 -0.75 4.34 4.62 2qioA1 ALA 15 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 2qioA1 ASN 16 H -0.01 -0.03 0.31 -0.55 8.53 8.25 2qioA1 ASN 16 HA -0.17 0.27 0.46 -0.75 4.76 4.57 2qioA1 ASN 16 HB2 -0.09 0.02 0.24 -0.04 2.88 3.00 2qioA1 ASN 16 HB3 -0.07 0.20 -0.07 -0.04 2.79 2.80 2qioA1 ASN 16 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 2qioA1 ASN 16 HD22 -0.04 0.15 0.01 -0.04 7.74 7.82 2qioA1 GLN 17 H -0.15 0.23 0.16 -0.55 8.47 8.17 2qioA1 GLN 17 HA -0.36 0.15 0.40 -0.75 4.36 3.80 2qioA1 GLN 17 HB2 -0.18 0.07 0.13 -0.04 2.15 2.13 2qioA1 GLN 17 HB3 -0.05 -0.04 0.12 -0.04 2.02 2.01 2qioA1 GLN 17 HG2 0.15 -0.01 -0.09 -0.04 2.40 2.41 2qioA1 GLN 17 HG3 0.08 0.07 0.05 -0.04 2.39 2.56 2qioA1 GLN 17 HE21 0.04 0.03 -0.01 -0.04 6.97 6.98 2qioA1 GLN 17 HE22 0.10 0.02 -0.02 -0.04 7.69 7.75 2qioA1 ARG 18 H 0.02 -0.03 -0.23 -0.55 8.46 7.67 2qioA1 ARG 18 HA 0.13 0.26 0.75 -0.75 4.34 4.72 2qioA1 ARG 18 HB2 0.03 -0.19 0.07 -0.04 1.90 1.76 2qioA1 ARG 18 HB3 0.05 0.23 0.21 -0.04 1.80 2.25 2qioA1 ARG 18 HG2 0.05 0.09 -0.02 -0.04 1.67 1.75 2qioA1 ARG 18 HG3 0.03 -0.11 -0.04 -0.04 1.67 1.51 2qioA1 ARG 18 HD2 0.00 -0.12 -0.07 -0.04 3.22 3.00 2qioA1 ARG 18 HD3 0.02 0.11 -0.03 -0.04 3.22 3.28 2qioA1 SER 19 H 0.10 0.22 -0.18 -0.55 8.46 8.06 2qioA1 SER 19 HA 0.08 -0.00 0.47 -0.75 4.49 4.28 2qioA1 SER 19 HB2 0.19 0.16 0.24 -0.04 3.95 4.50 2qioA1 SER 19 HB3 0.13 0.06 0.17 -0.04 3.93 4.25 2qioA1 ILE 20 H 0.08 0.16 0.22 -0.55 8.25 8.16 2qioA1 ILE 20 HA 0.08 0.09 0.49 -0.75 4.18 4.09 2qioA1 ILE 20 HB 0.07 0.01 0.11 -0.04 1.89 2.03 2qioA1 ILE 20 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 2qioA1 ILE 20 HG13 0.06 -0.04 0.08 -0.04 1.21 1.27 2qioA1 ILE 20 HG23 0.05 0.02 -0.09 -0.04 0.93 0.88 2qioA1 ILE 20 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 2qioA1 ALA 21 H 0.12 0.09 -0.20 -0.55 8.40 7.86 2qioA1 ALA 21 HA 0.11 0.13 0.25 -0.75 4.34 4.08 2qioA1 ALA 21 HB3 0.16 0.04 -0.27 -0.04 1.41 1.30 2qioA1 TRP 22 H 0.33 0.08 -0.49 -0.55 7.97 7.34 2qioA1 TRP 22 HA 0.13 0.08 0.36 -0.75 4.62 4.44 2qioA1 TRP 22 HB2 0.04 -0.10 0.05 -0.04 3.23 3.18 2qioA1 TRP 22 HB3 0.04 0.21 0.01 -0.04 3.23 3.45 2qioA1 TRP 22 HD1 0.01 0.35 0.08 -0.04 7.22 7.62 2qioA1 TRP 22 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 2qioA1 TRP 22 HE3 0.16 -0.08 -0.06 -0.04 7.59 7.57 2qioA1 TRP 22 HZ2 -0.03 0.06 -0.05 -0.04 7.44 7.38 2qioA1 TRP 22 HZ3 0.05 0.05 -0.19 -0.04 7.13 7.00 2qioA1 TRP 22 HH2 -0.05 0.23 -0.17 -0.04 7.19 7.16 2qioA1 GLY 23 H 0.09 0.30 -0.23 -0.55 8.43 8.04 2qioA1 GLY 23 HA2 -0.22 0.02 0.28 -0.51 4.01 3.58 2qioA1 GLY 23 HA3 -0.04 -0.02 0.20 -0.51 4.01 3.65 2qioA1 ILE 24 H 0.01 0.43 -0.28 -0.55 8.25 7.86 2qioA1 ILE 24 HA -0.02 -0.03 0.40 -0.75 4.18 3.77 2qioA1 ILE 24 HB 0.06 0.06 0.08 -0.04 1.89 2.05 2qioA1 ILE 24 HG12 0.04 0.01 -0.16 -0.04 1.49 1.34 2qioA1 ILE 24 HG13 0.04 0.05 -0.09 -0.04 1.21 1.17 2qioA1 ILE 24 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 2qioA1 ILE 24 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.69 2qioA1 ALA 25 H -0.03 0.58 -0.15 -0.55 8.40 8.26 2qioA1 ALA 25 HA -0.07 0.04 0.31 -0.75 4.34 3.86 2qioA1 ALA 25 HB3 0.13 0.01 0.04 -0.04 1.41 1.56 2qioA1 ARG 26 H -0.62 0.56 -0.14 -0.55 8.46 7.71 2qioA1 ARG 26 HA -0.28 0.05 0.31 -0.75 4.34 3.66 2qioA1 ARG 26 HB2 -0.37 0.02 0.08 -0.04 1.90 1.58 2qioA1 ARG 26 HB3 -0.25 -0.02 0.01 -0.04 1.80 1.50 2qioA1 ARG 26 HG2 -1.11 0.01 -0.02 -0.04 1.67 0.51 2qioA1 ARG 26 HG3 -1.60 0.15 -0.00 -0.04 1.67 0.18 2qioA1 ARG 26 HD2 -0.17 0.03 -0.03 -0.04 3.22 3.02 2qioA1 ARG 26 HD3 -0.17 -0.02 -0.05 -0.04 3.22 2.95 2qioA1 SER 27 H -0.14 0.44 -0.25 -0.55 8.46 7.96 2qioA1 SER 27 HA -0.05 0.01 0.32 -0.75 4.49 4.02 2qioA1 SER 27 HB2 -0.04 0.09 0.01 -0.04 3.95 3.96 2qioA1 SER 27 HB3 -0.02 0.03 -0.29 -0.04 3.93 3.60 2qioA1 LEU 28 H -0.07 0.60 -0.16 -0.55 8.37 8.19 2qioA1 LEU 28 HA -0.08 0.03 0.29 -0.75 4.35 3.83 2qioA1 LEU 28 HB2 -0.09 0.07 0.02 -0.04 1.64 1.59 2qioA1 LEU 28 HB3 -0.17 -0.01 -0.12 -0.04 1.64 1.30 2qioA1 LEU 28 HG -0.11 0.20 -0.07 -0.04 1.64 1.61 2qioA1 LEU 28 HD13 -0.46 -0.03 -0.22 -0.04 0.93 0.18 2qioA1 LEU 28 HD23 -0.28 -0.01 -0.21 -0.04 0.89 0.35 2qioA1 HIS 29 H 0.05 0.62 -0.14 -0.55 8.41 8.39 2qioA1 HIS 29 HA 0.00 0.22 0.40 -0.75 4.63 4.51 2qioA1 HIS 29 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 2qioA1 HIS 29 HB3 -0.04 0.01 0.10 -0.04 3.20 3.22 2qioA1 HIS 29 HD2 0.07 -0.01 0.03 -0.04 6.97 7.01 2qioA1 HIS 29 HE1 0.03 -0.11 0.01 -0.04 7.75 7.63 2qioA1 ASN 30 H 0.04 0.55 -0.17 -0.55 8.53 8.41 2qioA1 ASN 30 HA 0.00 0.05 0.47 -0.75 4.76 4.53 2qioA1 ASN 30 HB2 -0.00 0.07 0.10 -0.04 2.88 3.00 2qioA1 ASN 30 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 2qioA1 ASN 30 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.81 2qioA1 ASN 30 HD22 -0.02 -0.06 -0.12 -0.04 7.74 7.50 2qioA1 ALA 31 H -0.03 0.28 -0.62 -0.55 8.40 7.48 2qioA1 ALA 31 HA -0.01 0.31 0.60 -0.75 4.34 4.48 2qioA1 ALA 31 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 2qioA1 GLY 32 H -0.11 0.38 -0.69 -0.55 8.43 7.47 2qioA1 GLY 32 HA2 -0.13 0.06 0.24 -0.51 4.01 3.66 2qioA1 GLY 32 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.79 2qioA1 ALA 33 H -0.03 0.43 -0.09 -0.55 8.40 8.17 2qioA1 ALA 33 HA 0.03 0.28 0.66 -0.75 4.34 4.56 2qioA1 ALA 33 HB3 0.24 -0.04 -0.14 -0.04 1.41 1.43 2qioA1 LYS 34 H 0.02 0.70 0.41 -0.55 8.42 9.00 2qioA1 LYS 34 HA 0.07 0.13 0.80 -0.75 4.32 4.56 2qioA1 LYS 34 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 2qioA1 LYS 34 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 2qioA1 LYS 34 HG2 0.03 0.01 0.01 -0.04 1.46 1.46 2qioA1 LYS 34 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.36 2qioA1 LYS 34 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2qioA1 LYS 34 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2qioA1 LYS 34 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2qioA1 LYS 34 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2qioA1 LEU 35 H 0.07 0.21 0.17 -0.55 8.37 8.28 2qioA1 LEU 35 HA -0.06 0.33 1.21 -0.75 4.35 5.07 2qioA1 LEU 35 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.49 2qioA1 LEU 35 HB3 -0.52 -0.04 -0.06 -0.04 1.64 0.97 2qioA1 LEU 35 HG 0.08 0.06 -0.47 -0.04 1.64 1.26 2qioA1 LEU 35 HD13 0.09 0.00 -0.10 -0.04 0.93 0.89 2qioA1 LEU 35 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2qioA1 ILE 36 H -0.21 0.62 0.44 -0.55 8.25 8.56 2qioA1 ILE 36 HA 0.02 0.21 0.91 -0.75 4.18 4.56 2qioA1 ILE 36 HB -0.09 -0.06 0.04 -0.04 1.89 1.74 2qioA1 ILE 36 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 2qioA1 ILE 36 HG13 -0.05 -0.01 -0.42 -0.04 1.21 0.69 2qioA1 ILE 36 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.64 2qioA1 ILE 36 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.63 2qioA1 PHE 37 H 0.27 0.75 0.33 -0.55 8.34 9.13 2qioA1 PHE 37 HA 0.07 0.33 1.20 -0.75 4.62 5.47 2qioA1 PHE 37 HB2 0.10 -0.01 0.08 -0.04 3.15 3.28 2qioA1 PHE 37 HB3 0.12 -0.09 0.00 -0.04 3.06 3.05 2qioA1 PHE 37 HD2 0.13 0.02 -0.10 -0.04 7.28 7.29 2qioA1 PHE 37 HE2 0.28 0.02 -0.11 -0.04 7.38 7.53 2qioA1 PHE 37 HZ 0.32 0.06 -0.11 -0.04 7.32 7.54 2qioA1 THR 38 H 0.16 0.48 0.38 -0.55 8.28 8.76 2qioA1 THR 38 HA -0.02 0.43 1.02 -0.75 4.39 5.06 2qioA1 THR 38 HB -0.09 0.04 -0.04 -0.04 4.32 4.19 2qioA1 THR 38 HG23 -0.11 0.01 -0.27 -0.04 1.22 0.81 2qioA1 TYR 39 H -0.52 0.50 0.18 -0.55 8.29 7.90 2qioA1 TYR 39 HA 0.03 0.14 0.93 -0.75 4.56 4.90 2qioA1 TYR 39 HB2 -0.01 -0.11 0.03 -0.04 3.06 2.93 2qioA1 TYR 39 HB3 0.01 0.11 -0.14 -0.04 2.98 2.92 2qioA1 TYR 39 HD2 0.00 -0.01 -0.30 -0.04 7.15 6.81 2qioA1 TYR 39 HE2 -0.01 0.02 -0.51 -0.04 6.85 6.30 2qioA1 ALA 40 H 0.12 0.16 0.14 -0.55 8.40 8.27 2qioA1 ALA 40 HA -0.02 0.23 0.31 -0.75 4.34 4.11 2qioA1 ALA 40 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2qioA1 GLY 41 H 0.23 0.16 -0.04 -0.55 8.43 8.23 2qioA1 GLY 41 HA2 0.06 0.19 0.47 -0.51 4.01 4.22 2qioA1 GLY 41 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 2qioA1 GLU 42 H 0.09 0.24 0.13 -0.55 8.60 8.52 2qioA1 GLU 42 HA 0.14 0.09 0.37 -0.75 4.29 4.13 2qioA1 GLU 42 HB2 0.06 0.08 0.14 -0.04 2.09 2.32 2qioA1 GLU 42 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 2qioA1 GLU 42 HG2 -0.00 0.01 -0.33 -0.04 2.34 1.97 2qioA1 GLU 42 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 2qioA1 ARG 43 H 0.02 0.06 -0.24 -0.55 8.46 7.76 2qioA1 ARG 43 HA -0.03 0.11 0.38 -0.75 4.34 4.04 2qioA1 ARG 43 HB2 0.00 -0.08 0.02 -0.04 1.90 1.79 2qioA1 ARG 43 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.76 2qioA1 ARG 43 HG2 -0.01 0.07 0.04 -0.04 1.67 1.73 2qioA1 ARG 43 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 2qioA1 ARG 43 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2qioA1 ARG 43 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2qioA1 LEU 44 H 0.00 0.29 -0.19 -0.55 8.37 7.93 2qioA1 LEU 44 HA -0.10 0.15 0.70 -0.75 4.35 4.34 2qioA1 LEU 44 HB2 0.08 -0.01 0.12 -0.04 1.64 1.79 2qioA1 LEU 44 HB3 -0.06 0.04 0.08 -0.04 1.64 1.67 2qioA1 LEU 44 HG 0.00 0.04 0.18 -0.04 1.64 1.82 2qioA1 LEU 44 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2qioA1 LEU 44 HD23 0.05 -0.05 0.08 -0.04 0.89 0.93 2qioA1 GLU 45 H -0.30 0.34 -0.23 -0.55 8.60 7.86 2qioA1 GLU 45 HA -1.22 0.00 0.22 -0.75 4.29 2.54 2qioA1 GLU 45 HB2 -0.41 -0.06 0.06 -0.04 2.09 1.64 2qioA1 GLU 45 HB3 -0.22 0.10 0.10 -0.04 1.99 1.92 2qioA1 GLU 45 HG2 -0.24 -0.00 -0.21 -0.04 2.34 1.84 2qioA1 GLU 45 HG3 -0.28 0.01 -0.05 -0.04 2.34 1.99 2qioA1 ARG 46 H -0.20 0.21 -0.25 -0.55 8.46 7.67 2qioA1 ARG 46 HA -0.16 0.09 0.39 -0.75 4.34 3.90 2qioA1 ARG 46 HB2 -0.11 0.03 0.08 -0.04 1.90 1.86 2qioA1 ARG 46 HB3 -0.12 0.01 0.09 -0.04 1.80 1.73 2qioA1 ARG 46 HG2 -0.12 -0.01 -0.32 -0.04 1.67 1.18 2qioA1 ARG 46 HG3 -0.10 0.02 0.02 -0.04 1.67 1.56 2qioA1 ARG 46 HD2 -0.07 0.02 -0.00 -0.04 3.22 3.12 2qioA1 ARG 46 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2qioA1 ASN 47 H -0.18 0.17 -0.10 -0.55 8.53 7.87 2qioA1 ASN 47 HA -0.20 0.04 0.41 -0.75 4.76 4.26 2qioA1 ASN 47 HB2 -0.17 0.13 0.19 -0.04 2.88 3.00 2qioA1 ASN 47 HB3 -0.20 -0.09 -0.04 -0.04 2.79 2.41 2qioA1 ASN 47 HD21 -0.09 -0.06 0.09 -0.04 7.03 6.93 2qioA1 ASN 47 HD22 -0.10 0.33 0.22 -0.04 7.74 8.14 2qioA1 VAL 48 H -0.27 0.45 -0.19 -0.55 8.24 7.68 2qioA1 VAL 48 HA -0.37 -0.02 0.31 -0.75 4.13 3.30 2qioA1 VAL 48 HB -0.27 0.07 -0.06 -0.04 2.12 1.83 2qioA1 VAL 48 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.57 2qioA1 VAL 48 HG23 -0.07 -0.00 -0.15 -0.04 0.95 0.69 2qioA1 ARG 49 H -0.26 0.54 -0.11 -0.55 8.46 8.08 2qioA1 ARG 49 HA -0.17 0.07 0.37 -0.75 4.34 3.85 2qioA1 ARG 49 HB2 -0.13 -0.01 0.08 -0.04 1.90 1.80 2qioA1 ARG 49 HB3 -0.16 0.06 0.17 -0.04 1.80 1.83 2qioA1 ARG 49 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.49 2qioA1 ARG 49 HG3 -0.10 0.01 -0.23 -0.04 1.67 1.31 2qioA1 ARG 49 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 2qioA1 ARG 49 HD3 -0.09 -0.04 0.04 -0.04 3.22 3.09 2qioA1 GLU 50 H -0.20 0.54 -0.08 -0.55 8.60 8.32 2qioA1 GLU 50 HA -0.14 0.06 0.34 -0.75 4.29 3.80 2qioA1 GLU 50 HB2 -0.20 0.00 0.04 -0.04 2.09 1.90 2qioA1 GLU 50 HB3 -0.14 -0.02 0.02 -0.04 1.99 1.81 2qioA1 GLU 50 HG2 -0.11 -0.04 0.03 -0.04 2.34 2.18 2qioA1 GLU 50 HG3 -0.15 0.47 0.14 -0.04 2.34 2.77 2qioA1 LEU 51 H -0.39 0.48 -0.25 -0.55 8.37 7.66 2qioA1 LEU 51 HA -0.51 0.01 0.43 -0.75 4.35 3.53 2qioA1 LEU 51 HB2 -0.78 0.06 0.12 -0.04 1.64 1.00 2qioA1 LEU 51 HB3 -2.01 -0.03 -0.08 -0.04 1.64 -0.52 2qioA1 LEU 51 HG -0.57 0.06 -0.01 -0.04 1.64 1.09 2qioA1 LEU 51 HD13 -0.78 -0.07 -0.33 -0.04 0.93 -0.30 2qioA1 LEU 51 HD23 -1.17 -0.01 -0.02 -0.04 0.89 -0.34 2qioA1 ALA 52 H -0.49 0.75 -0.03 -0.55 8.40 8.08 2qioA1 ALA 52 HA -0.08 -0.04 0.33 -0.75 4.34 3.81 2qioA1 ALA 52 HB3 -0.36 -0.00 0.06 -0.04 1.41 1.07 2qioA1 ASP 53 H -0.13 0.47 -0.35 -0.55 8.40 7.84 2qioA1 ASP 53 HA -0.00 0.14 0.44 -0.75 4.63 4.46 2qioA1 ASP 53 HB2 -0.07 0.03 0.07 -0.04 2.71 2.70 2qioA1 ASP 53 HB3 -0.03 -0.06 0.09 -0.04 2.70 2.65 2qioA1 THR 54 H -0.02 0.48 -0.40 -0.55 8.28 7.78 2qioA1 THR 54 HA 0.01 0.02 0.53 -0.75 4.39 4.19 2qioA1 THR 54 HB 0.08 -0.11 0.09 -0.04 4.32 4.34 2qioA1 THR 54 HG23 -0.04 0.03 0.06 -0.04 1.22 1.23 2qioA1 LEU 55 H 0.05 0.37 -0.32 -0.55 8.37 7.92 2qioA1 LEU 55 HA -0.13 -0.03 0.65 -0.75 4.35 4.09 2qioA1 LEU 55 HB2 -0.03 0.19 0.12 -0.04 1.64 1.88 2qioA1 LEU 55 HB3 -0.75 0.05 -0.01 -0.04 1.64 0.88 2qioA1 LEU 55 HG 0.29 0.05 -0.00 -0.04 1.64 1.93 2qioA1 LEU 55 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.85 2qioA1 LEU 55 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.54 2qioA1 GLU 56 H -0.01 0.03 0.15 -0.55 8.60 8.22 2qioA1 GLU 56 HA 0.05 0.05 0.38 -0.75 4.29 4.03 2qioA1 GLU 56 HB2 0.16 0.02 0.00 -0.04 2.09 2.22 2qioA1 GLU 56 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 2qioA1 GLU 56 HG2 0.07 -0.03 0.06 -0.04 2.34 2.40 2qioA1 GLU 56 HG3 0.05 0.06 0.09 -0.04 2.34 2.50 2qioA1 GLY 57 H 0.07 0.07 0.18 -0.55 8.43 8.21 2qioA1 GLY 57 HA2 0.07 -0.07 0.30 -0.51 4.01 3.81 2qioA1 GLY 57 HA3 0.14 0.25 0.93 -0.51 4.01 4.82 2qioA1 GLN 58 H 0.07 0.09 0.12 -0.55 8.47 8.20 2qioA1 GLN 58 HA 0.04 -0.00 0.41 -0.75 4.36 4.06 2qioA1 GLN 58 HB2 0.05 0.02 0.01 -0.04 2.15 2.20 2qioA1 GLN 58 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 2qioA1 GLN 58 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 2qioA1 GLN 58 HG3 0.04 -0.03 0.09 -0.04 2.39 2.44 2qioA1 GLN 58 HE21 0.01 0.02 0.02 -0.04 6.97 6.99 2qioA1 GLN 58 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 2qioA1 GLU 59 H 0.04 0.04 0.15 -0.55 8.60 8.27 2qioA1 GLU 59 HA 0.04 0.08 0.41 -0.75 4.29 4.07 2qioA1 GLU 59 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 2qioA1 GLU 59 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 2qioA1 GLU 59 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.24 2qioA1 GLU 59 HG3 0.03 0.13 -0.08 -0.04 2.34 2.37 2qioA1 SER 60 H 0.09 0.12 0.14 -0.55 8.46 8.26 2qioA1 SER 60 HA 0.11 0.12 0.56 -0.75 4.49 4.52 2qioA1 SER 60 HB2 0.26 -0.11 0.03 -0.04 3.95 4.09 2qioA1 SER 60 HB3 0.32 0.07 0.01 -0.04 3.93 4.30 2qioA1 LEU 61 H 0.09 0.22 0.22 -0.55 8.37 8.35 2qioA1 LEU 61 HA 0.06 0.06 0.53 -0.75 4.35 4.24 2qioA1 LEU 61 HB2 0.03 0.08 0.09 -0.04 1.64 1.79 2qioA1 LEU 61 HB3 0.03 -0.03 0.17 -0.04 1.64 1.77 2qioA1 LEU 61 HG 0.01 -0.05 -0.24 -0.04 1.64 1.31 2qioA1 LEU 61 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2qioA1 LEU 61 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2qioA1 VAL 62 H 0.09 0.24 0.18 -0.55 8.24 8.20 2qioA1 VAL 62 HA 0.24 0.21 0.90 -0.75 4.13 4.72 2qioA1 VAL 62 HB 0.09 0.00 0.10 -0.04 2.12 2.26 2qioA1 VAL 62 HG13 0.22 -0.04 -0.23 -0.04 0.97 0.88 2qioA1 VAL 62 HG23 0.06 0.04 -0.30 -0.04 0.95 0.71 2qioA1 LEU 63 H 0.12 0.71 0.29 -0.55 8.37 8.94 2qioA1 LEU 63 HA 0.03 0.21 1.02 -0.75 4.35 4.85 2qioA1 LEU 63 HB2 -0.11 -0.03 -0.02 -0.04 1.64 1.44 2qioA1 LEU 63 HB3 -0.10 0.07 -0.00 -0.04 1.64 1.56 2qioA1 LEU 63 HG -0.01 -0.08 -0.44 -0.04 1.64 1.07 2qioA1 LEU 63 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2qioA1 LEU 63 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 2qioA1 PRO 64 HA -1.35 0.07 0.41 -0.51 4.44 3.06 2qioA1 PRO 64 HB2 -0.19 -0.02 -0.04 -0.04 2.28 1.98 2qioA1 PRO 64 HB3 -0.22 -0.06 -0.01 -0.04 2.02 1.70 2qioA1 PRO 64 HG2 -0.12 0.05 0.08 -0.04 2.03 1.99 2qioA1 PRO 64 HG3 -0.04 0.04 0.06 -0.04 2.03 2.04 2qioA1 PRO 64 HD2 -0.09 0.16 0.22 -0.04 3.68 3.94 2qioA1 PRO 64 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2qioA1 CYS 65 H -0.29 0.79 0.12 -0.55 8.50 8.57 2qioA1 CYS 65 HA -0.08 0.04 0.38 -0.75 4.58 4.17 2qioA1 CYS 65 HB2 -0.11 0.18 -0.32 -0.04 2.97 2.68 2qioA1 CYS 65 HB3 -0.06 -0.09 -0.04 -0.04 2.97 2.74 2qioA1 ASP 66 H -0.04 0.16 0.03 -0.55 8.40 8.00 2qioA1 ASP 66 HA -0.02 0.10 0.69 -0.75 4.63 4.64 2qioA1 ASP 66 HB2 -0.03 0.16 0.20 -0.04 2.71 3.00 2qioA1 ASP 66 HB3 -0.01 -0.04 0.25 -0.04 2.70 2.86 2qioA1 VAL 67 H 0.02 0.25 0.08 -0.55 8.24 8.04 2qioA1 VAL 67 HA 0.06 0.13 0.21 -0.75 4.13 3.78 2qioA1 VAL 67 HB 0.09 0.04 0.10 -0.04 2.12 2.32 2qioA1 VAL 67 HG13 0.09 0.04 -0.05 -0.04 0.97 1.00 2qioA1 VAL 67 HG23 0.08 0.01 -0.08 -0.04 0.95 0.91 2qioA1 THR 68 H 0.03 -0.02 -0.77 -0.55 8.28 6.97 2qioA1 THR 68 HA 0.08 0.19 0.51 -0.75 4.39 4.41 2qioA1 THR 68 HB 0.01 -0.06 -0.03 -0.04 4.32 4.20 2qioA1 THR 68 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.93 2qioA1 ASN 69 H 0.03 0.55 -0.21 -0.55 8.53 8.36 2qioA1 ASN 69 HA 0.02 0.14 0.83 -0.75 4.76 5.00 2qioA1 ASN 69 HB2 0.01 0.02 0.01 -0.04 2.88 2.87 2qioA1 ASN 69 HB3 0.01 0.11 0.25 -0.04 2.79 3.11 2qioA1 ASN 69 HD21 0.00 0.06 0.02 -0.04 7.03 7.06 2qioA1 ASN 69 HD22 -0.00 0.03 0.03 -0.04 7.74 7.77 2qioA1 ASP 70 H 0.04 0.25 0.07 -0.55 8.40 8.21 2qioA1 ASP 70 HA 0.06 0.12 0.29 -0.75 4.63 4.35 2qioA1 ASP 70 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 2qioA1 ASP 70 HB3 0.04 0.08 -0.03 -0.04 2.70 2.74 2qioA1 GLU 71 H 0.02 0.08 -0.09 -0.55 8.60 8.07 2qioA1 GLU 71 HA 0.02 0.15 0.46 -0.75 4.29 4.17 2qioA1 GLU 71 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 2qioA1 GLU 71 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 2qioA1 GLU 71 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2qioA1 GLU 71 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 2qioA1 GLU 72 H 0.02 0.05 -0.20 -0.55 8.60 7.92 2qioA1 GLU 72 HA 0.00 0.10 0.45 -0.75 4.29 4.09 2qioA1 GLU 72 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2qioA1 GLU 72 HB3 0.00 0.10 0.12 -0.04 1.99 2.16 2qioA1 GLU 72 HG2 -0.03 0.08 -0.15 -0.04 2.34 2.20 2qioA1 GLU 72 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 2qioA1 LEU 73 H 0.04 0.57 -0.11 -0.55 8.37 8.32 2qioA1 LEU 73 HA 0.11 0.01 0.30 -0.75 4.35 4.01 2qioA1 LEU 73 HB2 0.07 0.14 -0.01 -0.04 1.64 1.80 2qioA1 LEU 73 HB3 0.07 0.08 -0.03 -0.04 1.64 1.72 2qioA1 LEU 73 HG 0.09 -0.09 -0.13 -0.04 1.64 1.47 2qioA1 LEU 73 HD13 0.01 0.01 -0.24 -0.04 0.93 0.68 2qioA1 LEU 73 HD23 0.24 -0.00 -0.09 -0.04 0.89 1.00 2qioA1 THR 74 H 0.06 0.57 -0.16 -0.55 8.28 8.20 2qioA1 THR 74 HA 0.09 0.06 0.43 -0.75 4.39 4.22 2qioA1 THR 74 HB 0.04 0.04 0.16 -0.04 4.32 4.52 2qioA1 THR 74 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.10 2qioA1 ALA 75 H 0.04 0.52 -0.15 -0.55 8.40 8.25 2qioA1 ALA 75 HA 0.02 0.03 0.43 -0.75 4.34 4.07 2qioA1 ALA 75 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 2qioA1 CYS 76 H 0.03 0.60 -0.23 -0.55 8.50 8.35 2qioA1 CYS 76 HA -0.07 0.01 0.39 -0.75 4.58 4.15 2qioA1 CYS 76 HB2 -0.06 0.06 0.10 -0.04 2.97 3.03 2qioA1 CYS 76 HB3 0.02 0.14 0.16 -0.04 2.97 3.25 2qioA1 PHE 77 H 0.21 0.47 -0.15 -0.55 8.34 8.32 2qioA1 PHE 77 HA -0.02 0.03 0.48 -0.75 4.62 4.36 2qioA1 PHE 77 HB2 -0.02 0.09 0.09 -0.04 3.15 3.27 2qioA1 PHE 77 HB3 -0.02 0.07 -0.06 -0.04 3.06 3.01 2qioA1 PHE 77 HD2 -0.02 0.15 -0.06 -0.04 7.28 7.32 2qioA1 PHE 77 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 2qioA1 PHE 77 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.15 2qioA1 GLU 78 H 0.07 0.37 -0.32 -0.55 8.60 8.17 2qioA1 GLU 78 HA 0.04 0.09 0.52 -0.75 4.29 4.18 2qioA1 GLU 78 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 2qioA1 GLU 78 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2qioA1 GLU 78 HG2 0.05 0.25 0.04 -0.04 2.34 2.64 2qioA1 GLU 78 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 2qioA1 THR 79 H -0.02 0.55 -0.15 -0.55 8.28 8.11 2qioA1 THR 79 HA -0.02 0.01 0.41 -0.75 4.39 4.03 2qioA1 THR 79 HB -0.06 0.20 0.18 -0.04 4.32 4.59 2qioA1 THR 79 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 2qioA1 ILE 80 H -0.10 0.46 -0.19 -0.55 8.25 7.87 2qioA1 ILE 80 HA -0.08 -0.01 0.31 -0.75 4.18 3.65 2qioA1 ILE 80 HB -0.16 0.10 0.07 -0.04 1.89 1.86 2qioA1 ILE 80 HG12 -0.18 -0.05 -0.07 -0.04 1.49 1.15 2qioA1 ILE 80 HG13 -0.30 0.21 -0.02 -0.04 1.21 1.06 2qioA1 ILE 80 HG23 -0.07 -0.00 -0.26 -0.04 0.93 0.55 2qioA1 ILE 80 HD13 -0.62 -0.02 -0.16 -0.04 0.88 0.04 2qioA1 LYS 81 H -0.00 0.39 -0.43 -0.55 8.42 7.83 2qioA1 LYS 81 HA -0.01 0.06 0.40 -0.75 4.32 4.01 2qioA1 LYS 81 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 2qioA1 LYS 81 HB3 0.01 0.07 0.18 -0.04 1.79 2.01 2qioA1 LYS 81 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.23 2qioA1 LYS 81 HG3 -0.00 0.15 0.09 -0.04 1.46 1.65 2qioA1 LYS 81 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2qioA1 LYS 81 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2qioA1 LYS 81 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2qioA1 LYS 81 HE3 -0.01 0.09 0.02 -0.04 2.99 3.05 2qioA1 GLN 82 H -0.01 0.54 -0.03 -0.55 8.47 8.42 2qioA1 GLN 82 HA -0.01 0.02 0.41 -0.75 4.36 4.03 2qioA1 GLN 82 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 2qioA1 GLN 82 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 2qioA1 GLN 82 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 2qioA1 GLN 82 HG3 -0.00 0.04 0.06 -0.04 2.39 2.45 2qioA1 GLN 82 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.80 2qioA1 GLN 82 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 2qioA1 GLU 83 H -0.02 0.42 -0.35 -0.55 8.60 8.10 2qioA1 GLU 83 HA -0.01 0.05 0.57 -0.75 4.29 4.15 2qioA1 GLU 83 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 2qioA1 GLU 83 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 2qioA1 GLU 83 HG2 -0.01 -0.09 -0.08 -0.04 2.34 2.12 2qioA1 GLU 83 HG3 -0.01 0.06 -0.33 -0.04 2.34 2.03 2qioA1 VAL 84 H -0.03 0.49 0.05 -0.55 8.24 8.21 2qioA1 VAL 84 HA -0.02 0.21 1.02 -0.75 4.13 4.58 2qioA1 VAL 84 HB -0.03 0.04 0.11 -0.04 2.12 2.19 2qioA1 VAL 84 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.73 2qioA1 VAL 84 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.67 2qioA1 GLY 85 H -0.02 0.31 0.10 -0.55 8.43 8.27 2qioA1 GLY 85 HA2 -0.02 0.09 0.50 -0.51 4.01 4.07 2qioA1 GLY 85 HA3 -0.02 0.02 0.45 -0.51 4.01 3.95 2qioA1 THR 86 H -0.05 0.60 -0.18 -0.55 8.28 8.10 2qioA1 THR 86 HA -0.11 0.35 1.11 -0.75 4.39 4.99 2qioA1 THR 86 HB -0.08 -0.01 0.13 -0.04 4.32 4.31 2qioA1 THR 86 HG23 -0.33 -0.03 -0.08 -0.04 1.22 0.74 2qioA1 ILE 87 H -0.19 0.44 0.18 -0.55 8.25 8.13 2qioA1 ILE 87 HA -0.28 0.19 0.97 -0.75 4.18 4.31 2qioA1 ILE 87 HB -0.14 0.02 0.14 -0.04 1.89 1.87 2qioA1 ILE 87 HG12 -0.03 0.01 -0.18 -0.04 1.49 1.25 2qioA1 ILE 87 HG13 -0.08 0.04 -0.31 -0.04 1.21 0.82 2qioA1 ILE 87 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.54 2qioA1 ILE 87 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 2qioA1 HIS 88 H -0.41 0.72 0.40 -0.55 8.41 8.57 2qioA1 HIS 88 HA -0.10 0.39 1.04 -0.75 4.63 5.21 2qioA1 HIS 88 HB2 -0.82 -0.06 0.09 -0.04 3.26 2.42 2qioA1 HIS 88 HB3 -0.15 0.07 0.21 -0.04 3.20 3.29 2qioA1 HIS 88 HD2 -0.07 0.11 -0.03 -0.04 6.97 6.93 2qioA1 HIS 88 HE1 -0.12 0.10 0.04 -0.04 7.75 7.72 2qioA1 GLY 89 H -0.08 0.12 0.13 -0.55 8.43 8.04 2qioA1 GLY 89 HA2 0.24 0.12 0.39 -0.51 4.01 4.25 2qioA1 GLY 89 HA3 0.49 0.14 0.55 -0.51 4.01 4.67 2qioA1 VAL 90 H 0.37 0.48 0.39 -0.55 8.24 8.93 2qioA1 VAL 90 HA 0.16 0.22 1.06 -0.75 4.13 4.80 2qioA1 VAL 90 HB 0.16 -0.04 0.06 -0.04 2.12 2.27 2qioA1 VAL 90 HG13 0.22 -0.02 -0.19 -0.04 0.97 0.94 2qioA1 VAL 90 HG23 0.17 0.01 -0.18 -0.04 0.95 0.91 2qioA1 ALA 91 H 0.15 0.78 0.38 -0.55 8.40 9.16 2qioA1 ALA 91 HA 0.34 0.12 0.80 -0.75 4.34 4.84 2qioA1 ALA 91 HB3 0.21 -0.03 0.03 -0.04 1.41 1.59 2qioA1 HIS 92 H 0.23 0.86 0.22 -0.55 8.41 9.17 2qioA1 HIS 92 HA 0.09 0.04 0.83 -0.75 4.63 4.83 2qioA1 HIS 92 HB2 0.06 0.02 0.03 -0.04 3.26 3.34 2qioA1 HIS 92 HB3 0.05 0.22 0.40 -0.04 3.20 3.83 2qioA1 HIS 92 HD2 0.04 0.02 -0.11 -0.04 6.97 6.87 2qioA1 HIS 92 HE1 0.03 0.20 0.00 -0.04 7.75 7.94 2qioA1 CYS 93 H -0.06 0.60 0.17 -0.55 8.50 8.66 2qioA1 CYS 93 HA -0.02 0.13 0.91 -0.75 4.58 4.84 2qioA1 CYS 93 HB2 0.04 0.02 0.30 -0.04 2.97 3.29 2qioA1 CYS 93 HB3 0.04 -0.14 0.11 -0.04 2.97 2.94 2qioA1 ILE 94 H -0.43 0.33 -0.08 -0.55 8.25 7.52 2qioA1 ILE 94 HA -0.05 0.10 1.02 -0.75 4.18 4.50 2qioA1 ILE 94 HB -0.42 0.07 -0.02 -0.04 1.89 1.48 2qioA1 ILE 94 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.26 2qioA1 ILE 94 HG13 -0.17 -0.06 -0.75 -0.04 1.21 0.19 2qioA1 ILE 94 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 2qioA1 ILE 94 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2qioA1 ALA 95 H 0.05 0.23 0.17 -0.55 8.40 8.31 2qioA1 ALA 95 HA 0.09 0.13 0.42 -0.75 4.34 4.23 2qioA1 ALA 95 HB3 0.05 0.04 -0.07 -0.04 1.41 1.40 2qioA1 PHE 96 H 0.12 0.33 0.13 -0.55 8.34 8.36 2qioA1 PHE 96 HA -0.01 0.09 0.43 -0.75 4.62 4.37 2qioA1 PHE 96 HB2 0.00 0.13 -0.14 -0.04 3.15 3.10 2qioA1 PHE 96 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.89 2qioA1 PHE 96 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 2qioA1 PHE 96 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.23 2qioA1 PHE 96 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 2qioA1 ALA 97 H -0.98 0.35 0.13 -0.55 8.40 7.36 2qioA1 ALA 97 HA -0.15 0.09 0.51 -0.75 4.34 4.04 2qioA1 ALA 97 HB3 -0.18 0.04 -0.06 -0.04 1.41 1.16 2qioA1 ASN 98 H -0.09 0.15 0.13 -0.55 8.53 8.16 2qioA1 ASN 98 HA -0.13 0.07 0.49 -0.75 4.76 4.42 2qioA1 ASN 98 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.93 2qioA1 ASN 98 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 2qioA1 ASN 98 HD21 0.06 0.05 -0.00 -0.04 7.03 7.10 2qioA1 ASN 98 HD22 0.03 -0.05 0.07 -0.04 7.74 7.75 2qioA1 ARG 99 H -0.10 0.15 0.24 -0.55 8.46 8.19 2qioA1 ARG 99 HA -0.11 0.16 0.43 -0.75 4.34 4.06 2qioA1 ARG 99 HB2 -0.06 0.02 0.18 -0.04 1.90 2.00 2qioA1 ARG 99 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 2qioA1 ARG 99 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.48 2qioA1 ARG 99 HG3 -0.05 0.06 0.11 -0.04 1.67 1.75 2qioA1 ARG 99 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 2qioA1 ARG 99 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2qioA1 ASP 100 H -0.02 0.04 -0.19 -0.55 8.40 7.68 2qioA1 ASP 100 HA -0.01 0.17 0.38 -0.75 4.63 4.42 2qioA1 ASP 100 HB2 0.00 0.07 0.10 -0.04 2.71 2.84 2qioA1 ASP 100 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 2qioA1 ASP 101 H -0.03 0.40 -0.55 -0.55 8.40 7.67 2qioA1 ASP 101 HA 0.02 0.20 0.69 -0.75 4.63 4.78 2qioA1 ASP 101 HB2 -0.03 0.15 0.04 -0.04 2.71 2.83 2qioA1 ASP 101 HB3 0.04 -0.09 0.07 -0.04 2.70 2.68 2qioA1 LEU 102 H -0.03 0.34 -0.19 -0.55 8.37 7.95 2qioA1 LEU 102 HA 0.01 0.04 0.51 -0.75 4.35 4.16 2qioA1 LEU 102 HB2 -0.03 0.16 0.25 -0.04 1.64 1.99 2qioA1 LEU 102 HB3 0.01 0.08 0.30 -0.04 1.64 1.99 2qioA1 LEU 102 HG -0.10 -0.04 -0.06 -0.04 1.64 1.41 2qioA1 LEU 102 HD13 -0.12 -0.04 -0.03 -0.04 0.93 0.70 2qioA1 LEU 102 HD23 -0.13 -0.04 -0.07 -0.04 0.89 0.60 2qioA1 LYS 103 H 0.03 0.40 -0.86 -0.55 8.42 7.43 2qioA1 LYS 103 HA 0.04 0.03 0.58 -0.75 4.32 4.23 2qioA1 LYS 103 HB2 0.03 -0.08 0.06 -0.04 1.87 1.83 2qioA1 LYS 103 HB3 0.02 0.11 -0.16 -0.04 1.79 1.72 2qioA1 LYS 103 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.19 2qioA1 LYS 103 HG3 0.02 0.02 -0.28 -0.04 1.46 1.17 2qioA1 LYS 103 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2qioA1 LYS 103 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 2qioA1 LYS 103 HE2 0.00 -0.09 0.07 -0.04 2.99 2.93 2qioA1 LYS 103 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2qioA1 GLY 104 H 0.04 0.09 0.12 -0.55 8.43 8.13 2qioA1 GLY 104 HA2 0.03 0.02 0.34 -0.51 4.01 3.90 2qioA1 GLY 104 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 2qioA1 GLU 105 H 0.03 0.17 0.20 -0.55 8.60 8.45 2qioA1 GLU 105 HA 0.09 0.17 0.94 -0.75 4.29 4.73 2qioA1 GLU 105 HB2 0.02 0.02 0.11 -0.04 2.09 2.21 2qioA1 GLU 105 HB3 0.05 -0.08 0.08 -0.04 1.99 2.00 2qioA1 GLU 105 HG2 0.05 0.06 -0.08 -0.04 2.34 2.33 2qioA1 GLU 105 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 2qioA1 PHE 106 H 0.23 0.18 0.19 -0.55 8.34 8.39 2qioA1 PHE 106 HA 0.04 0.11 0.46 -0.75 4.62 4.48 2qioA1 PHE 106 HB2 0.05 -0.05 0.12 -0.04 3.15 3.23 2qioA1 PHE 106 HB3 0.05 0.02 0.13 -0.04 3.06 3.21 2qioA1 PHE 106 HD2 0.06 -0.05 -0.07 -0.04 7.28 7.17 2qioA1 PHE 106 HE2 0.16 0.01 -0.05 -0.04 7.38 7.46 2qioA1 PHE 106 HZ 0.25 0.04 -0.05 -0.04 7.32 7.52 2qioA1 VAL 107 H 0.04 0.05 -0.19 -0.55 8.24 7.59 2qioA1 VAL 107 HA -0.34 0.10 0.31 -0.75 4.13 3.44 2qioA1 VAL 107 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2qioA1 VAL 107 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.75 2qioA1 VAL 107 HG23 -0.06 0.02 0.07 -0.04 0.95 0.94 2qioA1 ASP 108 H -0.09 0.36 -0.56 -0.55 8.40 7.57 2qioA1 ASP 108 HA -0.08 0.19 0.76 -0.75 4.63 4.75 2qioA1 ASP 108 HB2 -0.02 0.11 0.08 -0.04 2.71 2.84 2qioA1 ASP 108 HB3 -0.03 -0.04 0.14 -0.04 2.70 2.73 2qioA1 THR 109 H -0.23 0.49 -0.16 -0.55 8.28 7.83 2qioA1 THR 109 HA -0.03 -0.07 0.44 -0.75 4.39 3.98 2qioA1 THR 109 HB -0.24 0.04 0.10 -0.04 4.32 4.18 2qioA1 THR 109 HG23 0.14 0.01 -0.05 -0.04 1.22 1.28 2qioA1 SER 110 H 0.00 0.01 0.23 -0.55 8.46 8.15 2qioA1 SER 110 HA -0.03 0.25 0.61 -0.75 4.49 4.57 2qioA1 SER 110 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 2qioA1 SER 110 HB3 -0.00 0.17 0.17 -0.04 3.93 4.23 2qioA1 ARG 111 H -0.01 0.24 0.19 -0.55 8.46 8.32 2qioA1 ARG 111 HA -0.01 0.15 0.41 -0.75 4.34 4.14 2qioA1 ARG 111 HB2 -0.03 0.10 0.18 -0.04 1.90 2.10 2qioA1 ARG 111 HB3 0.00 -0.05 0.15 -0.04 1.80 1.86 2qioA1 ARG 111 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.53 2qioA1 ARG 111 HG3 -0.04 0.06 0.06 -0.04 1.67 1.70 2qioA1 ARG 111 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2qioA1 ARG 111 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 2qioA1 ASP 112 H 0.03 0.14 -0.05 -0.55 8.40 7.97 2qioA1 ASP 112 HA 0.06 0.12 0.41 -0.75 4.63 4.46 2qioA1 ASP 112 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2qioA1 ASP 112 HB3 0.04 0.04 0.01 -0.04 2.70 2.76 2qioA1 GLY 113 H 0.06 0.05 -0.38 -0.55 8.43 7.62 2qioA1 GLY 113 HA2 0.07 0.02 0.49 -0.51 4.01 4.08 2qioA1 GLY 113 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 2qioA1 PHE 114 H 0.21 0.55 -0.19 -0.55 8.34 8.36 2qioA1 PHE 114 HA 0.06 0.01 0.46 -0.75 4.62 4.39 2qioA1 PHE 114 HB2 0.02 0.04 0.03 -0.04 3.15 3.20 2qioA1 PHE 114 HB3 0.02 0.11 0.17 -0.04 3.06 3.32 2qioA1 PHE 114 HD2 0.13 -0.00 -0.15 -0.04 7.28 7.21 2qioA1 PHE 114 HE2 0.17 0.01 -0.05 -0.04 7.38 7.47 2qioA1 PHE 114 HZ 0.09 0.04 -0.05 -0.04 7.32 7.37 2qioA1 LEU 115 H 0.22 0.62 0.03 -0.55 8.37 8.70 2qioA1 LEU 115 HA 0.13 0.06 0.45 -0.75 4.35 4.24 2qioA1 LEU 115 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 2qioA1 LEU 115 HB3 0.07 -0.01 0.06 -0.04 1.64 1.72 2qioA1 LEU 115 HG 0.19 0.16 0.10 -0.04 1.64 2.04 2qioA1 LEU 115 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2qioA1 LEU 115 HD23 0.20 0.00 -0.01 -0.04 0.89 1.04 2qioA1 LEU 116 H 0.08 0.43 -0.33 -0.55 8.37 8.00 2qioA1 LEU 116 HA 0.07 0.02 0.43 -0.75 4.35 4.11 2qioA1 LEU 116 HB2 0.08 0.35 0.23 -0.04 1.64 2.27 2qioA1 LEU 116 HB3 0.10 0.02 0.12 -0.04 1.64 1.84 2qioA1 LEU 116 HG 0.09 0.02 0.02 -0.04 1.64 1.73 2qioA1 LEU 116 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.03 2qioA1 LEU 116 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.94 2qioA1 ALA 117 H 0.00 0.42 -0.12 -0.55 8.40 8.16 2qioA1 ALA 117 HA 0.03 0.30 0.59 -0.75 4.34 4.50 2qioA1 ALA 117 HB3 -0.12 0.02 0.15 -0.04 1.41 1.42 2qioA1 GLN 118 H -0.13 0.47 -0.15 -0.55 8.47 8.11 2qioA1 GLN 118 HA -0.06 0.03 0.41 -0.75 4.36 3.99 2qioA1 GLN 118 HB2 -0.03 0.07 0.19 -0.04 2.15 2.33 2qioA1 GLN 118 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 2qioA1 GLN 118 HG2 -0.68 0.12 0.07 -0.04 2.40 1.87 2qioA1 GLN 118 HG3 -0.16 -0.02 -0.03 -0.04 2.39 2.13 2qioA1 GLN 118 HE21 -0.11 0.13 -0.20 -0.04 6.97 6.75 2qioA1 GLN 118 HE22 -0.69 -0.03 -0.15 -0.04 7.69 6.77 2qioA1 ASN 119 H 0.04 0.64 -0.13 -0.55 8.53 8.53 2qioA1 ASN 119 HA 0.13 -0.01 0.44 -0.75 4.76 4.57 2qioA1 ASN 119 HB2 0.04 0.16 0.19 -0.04 2.88 3.22 2qioA1 ASN 119 HB3 0.07 -0.02 0.24 -0.04 2.79 3.04 2qioA1 ASN 119 HD21 0.04 0.04 0.02 -0.04 7.03 7.10 2qioA1 ASN 119 HD22 0.05 -0.04 0.01 -0.04 7.74 7.72 2qioA1 ILE 120 H 0.09 0.61 0.02 -0.55 8.25 8.43 2qioA1 ILE 120 HA 0.11 0.04 0.31 -0.75 4.18 3.88 2qioA1 ILE 120 HB 0.15 0.12 0.10 -0.04 1.89 2.22 2qioA1 ILE 120 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.34 2qioA1 ILE 120 HG13 0.08 0.05 0.06 -0.04 1.21 1.37 2qioA1 ILE 120 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.69 2qioA1 ILE 120 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2qioA1 SER 121 H 0.08 0.63 -0.03 -0.55 8.46 8.60 2qioA1 SER 121 HA 0.12 0.20 0.62 -0.75 4.49 4.68 2qioA1 SER 121 HB2 0.02 0.11 0.05 -0.04 3.95 4.09 2qioA1 SER 121 HB3 0.06 -0.02 0.12 -0.04 3.93 4.04 2qioA1 ALA 122 H 0.09 0.33 -0.14 -0.55 8.40 8.13 2qioA1 ALA 122 HA 0.05 0.22 1.04 -0.75 4.34 4.89 2qioA1 ALA 122 HB3 0.05 0.05 0.02 -0.04 1.41 1.49 2qioA1 PHE 123 H 0.20 0.69 0.29 -0.55 8.34 8.96 2qioA1 PHE 123 HA -0.01 0.03 0.38 -0.75 4.62 4.27 2qioA1 PHE 123 HB2 0.01 -0.01 0.12 -0.04 3.15 3.22 2qioA1 PHE 123 HB3 0.02 0.16 0.23 -0.04 3.06 3.42 2qioA1 PHE 123 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 2qioA1 PHE 123 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 2qioA1 PHE 123 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2qioA1 SER 124 H 0.13 0.44 -0.18 -0.55 8.46 8.31 2qioA1 SER 124 HA -0.07 -0.01 0.32 -0.75 4.49 3.98 2qioA1 SER 124 HB2 0.16 -0.12 0.04 -0.04 3.95 3.99 2qioA1 SER 124 HB3 0.14 0.04 0.08 -0.04 3.93 4.15 2qioA1 LEU 125 H -0.18 0.45 -0.61 -0.55 8.37 7.49 2qioA1 LEU 125 HA -0.73 0.02 0.40 -0.75 4.35 3.28 2qioA1 LEU 125 HB2 -0.32 0.09 0.10 -0.04 1.64 1.46 2qioA1 LEU 125 HB3 -0.23 0.00 0.02 -0.04 1.64 1.40 2qioA1 LEU 125 HG -0.38 -0.02 -0.01 -0.04 1.64 1.18 2qioA1 LEU 125 HD13 -0.10 0.02 -0.14 -0.04 0.93 0.66 2qioA1 LEU 125 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 2qioA1 THR 126 H -0.34 0.33 -0.01 -0.55 8.28 7.70 2qioA1 THR 126 HA -0.21 0.06 0.41 -0.75 4.39 3.90 2qioA1 THR 126 HB -0.68 0.09 0.18 -0.04 4.32 3.87 2qioA1 THR 126 HG23 -0.13 -0.00 -0.11 -0.04 1.22 0.94 2qioA1 ALA 127 H -0.78 0.49 -0.08 -0.55 8.40 7.49 2qioA1 ALA 127 HA -0.25 0.04 0.36 -0.75 4.34 3.74 2qioA1 ALA 127 HB3 -0.23 -0.00 -0.01 -0.04 1.41 1.13 2qioA1 VAL 128 H -0.21 0.50 -0.33 -0.55 8.24 7.65 2qioA1 VAL 128 HA -0.24 -0.01 0.42 -0.75 4.13 3.54 2qioA1 VAL 128 HB -0.11 0.20 0.16 -0.04 2.12 2.33 2qioA1 VAL 128 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.70 2qioA1 VAL 128 HG23 0.13 -0.01 0.01 -0.04 0.95 1.03 2qioA1 ALA 129 H -0.20 0.59 -0.11 -0.55 8.40 8.13 2qioA1 ALA 129 HA -0.13 0.02 0.35 -0.75 4.34 3.82 2qioA1 ALA 129 HB3 -0.12 0.03 0.06 -0.04 1.41 1.35 2qioA1 ARG 130 H -0.18 0.51 -0.30 -0.55 8.46 7.93 2qioA1 ARG 130 HA -0.11 0.05 0.30 -0.75 4.34 3.82 2qioA1 ARG 130 HB2 -0.11 0.05 0.09 -0.04 1.90 1.89 2qioA1 ARG 130 HB3 -0.12 0.09 0.08 -0.04 1.80 1.81 2qioA1 ARG 130 HG2 -0.07 0.00 -0.12 -0.04 1.67 1.44 2qioA1 ARG 130 HG3 -0.06 0.00 0.01 -0.04 1.67 1.58 2qioA1 ARG 130 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2qioA1 ARG 130 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2qioA1 GLU 131 H -0.29 0.33 -0.23 -0.55 8.60 7.86 2qioA1 GLU 131 HA -0.16 0.08 0.54 -0.75 4.29 3.99 2qioA1 GLU 131 HB2 -0.89 0.06 0.08 -0.04 2.09 1.30 2qioA1 GLU 131 HB3 -0.29 -0.04 0.01 -0.04 1.99 1.62 2qioA1 GLU 131 HG2 -0.17 0.17 0.02 -0.04 2.34 2.32 2qioA1 GLU 131 HG3 -0.05 -0.06 -0.14 -0.04 2.34 2.05 2qioA1 ALA 132 H -0.46 0.64 -0.12 -0.55 8.40 7.91 2qioA1 ALA 132 HA -0.14 -0.02 0.34 -0.75 4.34 3.77 2qioA1 ALA 132 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 2qioA1 LYS 133 H -0.15 0.51 -0.34 -0.55 8.42 7.89 2qioA1 LYS 133 HA -0.07 0.06 0.31 -0.75 4.32 3.86 2qioA1 LYS 133 HB2 -0.10 0.02 0.05 -0.04 1.87 1.79 2qioA1 LYS 133 HB3 -0.12 0.14 0.05 -0.04 1.79 1.83 2qioA1 LYS 133 HG2 -0.18 0.01 -0.21 -0.04 1.46 1.04 2qioA1 LYS 133 HG3 -0.18 0.03 0.00 -0.04 1.46 1.27 2qioA1 LYS 133 HD2 -0.13 -0.04 -0.06 -0.04 1.69 1.41 2qioA1 LYS 133 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 2qioA1 LYS 133 HE2 -0.39 0.01 -0.06 -0.04 2.99 2.51 2qioA1 LYS 133 HE3 -0.89 0.03 -0.05 -0.04 2.99 2.04 2qioA1 LYS 134 H -0.10 0.25 -0.55 -0.55 8.42 7.48 2qioA1 LYS 134 HA -0.06 0.05 0.37 -0.75 4.32 3.92 2qioA1 LYS 134 HB2 -0.03 0.20 0.11 -0.04 1.87 2.11 2qioA1 LYS 134 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.65 2qioA1 LYS 134 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.34 2qioA1 LYS 134 HG3 -0.07 0.09 0.05 -0.04 1.46 1.49 2qioA1 LYS 134 HD2 -0.03 0.03 0.07 -0.04 1.69 1.71 2qioA1 LYS 134 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2qioA1 LYS 134 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.87 2qioA1 LYS 134 HE3 -0.05 0.09 -0.03 -0.04 2.99 2.96 2qioA1 VAL 135 H -0.02 0.24 -0.16 -0.55 8.24 7.74 2qioA1 VAL 135 HA -0.02 0.24 0.88 -0.75 4.13 4.47 2qioA1 VAL 135 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 2qioA1 VAL 135 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2qioA1 VAL 135 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.90 2qioA1 MET 136 H -0.05 0.44 -0.23 -0.55 8.47 8.08 2qioA1 MET 136 HA -0.13 0.36 0.76 -0.75 4.52 4.77 2qioA1 MET 136 HB2 -0.03 0.05 0.06 -0.04 2.15 2.18 2qioA1 MET 136 HB3 -0.03 0.05 -0.02 -0.04 2.03 1.99 2qioA1 MET 136 HG2 -0.04 -0.01 -0.30 -0.04 2.63 2.24 2qioA1 MET 136 HG3 -0.01 0.05 -0.10 -0.04 2.56 2.45 2qioA1 MET 136 HE3 0.07 0.02 -0.58 -0.04 2.10 1.56 2qioA1 THR 137 H -0.08 0.44 -0.48 -0.55 8.28 7.61 2qioA1 THR 137 HA -0.03 0.09 0.30 -0.75 4.39 4.00 2qioA1 THR 137 HB -0.02 -0.06 0.11 -0.04 4.32 4.30 2qioA1 THR 137 HG23 -0.03 0.01 0.05 -0.04 1.22 1.20 2qioA1 GLU 138 H -0.07 0.14 -0.49 -0.55 8.60 7.63 2qioA1 GLU 138 HA 0.01 0.15 0.91 -0.75 4.29 4.61 2qioA1 GLU 138 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 2qioA1 GLU 138 HB3 0.07 -0.04 0.17 -0.04 1.99 2.14 2qioA1 GLU 138 HG2 0.02 0.03 -0.11 -0.04 2.34 2.23 2qioA1 GLU 138 HG3 -0.02 -0.09 -0.25 -0.04 2.34 1.94 2qioA1 GLY 139 H -0.00 0.43 -0.16 -0.55 8.43 8.15 2qioA1 GLY 139 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 2qioA1 GLY 139 HA3 0.03 0.11 0.52 -0.51 4.01 4.16 2qioA1 GLY 140 H 0.05 0.53 0.48 -0.55 8.43 8.94 2qioA1 GLY 140 HA2 0.12 0.02 0.43 -0.51 4.01 4.07 2qioA1 GLY 140 HA3 0.13 0.32 0.88 -0.51 4.01 4.82 2qioA1 ASN 141 H 0.31 0.44 0.39 -0.55 8.53 9.13 2qioA1 ASN 141 HA 0.06 0.27 1.25 -0.75 4.76 5.58 2qioA1 ASN 141 HB2 0.01 0.15 -0.03 -0.04 2.88 2.97 2qioA1 ASN 141 HB3 0.23 -0.06 0.08 -0.04 2.79 3.00 2qioA1 ASN 141 HD21 -0.58 -0.13 -0.48 -0.04 7.03 5.80 2qioA1 ASN 141 HD22 -1.19 -0.06 -0.43 -0.04 7.74 6.01 2qioA1 ILE 142 H 0.02 0.72 0.40 -0.55 8.25 8.84 2qioA1 ILE 142 HA 0.20 0.08 1.12 -0.75 4.18 4.83 2qioA1 ILE 142 HB 0.01 0.03 0.19 -0.04 1.89 2.08 2qioA1 ILE 142 HG12 0.08 -0.07 -0.04 -0.04 1.49 1.42 2qioA1 ILE 142 HG13 0.07 0.06 -0.33 -0.04 1.21 0.97 2qioA1 ILE 142 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2qioA1 ILE 142 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2qioA1 LEU 143 H 0.15 0.75 0.46 -0.55 8.37 9.18 2qioA1 LEU 143 HA -0.09 0.40 1.07 -0.75 4.35 4.98 2qioA1 LEU 143 HB2 -0.56 0.07 -0.13 -0.04 1.64 0.99 2qioA1 LEU 143 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 2qioA1 LEU 143 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 2qioA1 LEU 143 HD13 -0.18 0.04 -0.17 -0.04 0.93 0.57 2qioA1 LEU 143 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 2qioA1 THR 144 H -0.01 0.44 0.46 -0.55 8.28 8.62 2qioA1 THR 144 HA 0.19 0.31 0.98 -0.75 4.39 5.11 2qioA1 THR 144 HB 0.01 0.03 -0.10 -0.04 4.32 4.22 2qioA1 THR 144 HG23 0.02 0.01 -0.19 -0.04 1.22 1.01 2qioA1 LEU 145 H 0.14 0.33 0.32 -0.55 8.37 8.62 2qioA1 LEU 145 HA 0.04 0.21 1.15 -0.75 4.35 5.00 2qioA1 LEU 145 HB2 0.07 -0.05 0.20 -0.04 1.64 1.83 2qioA1 LEU 145 HB3 0.07 0.01 0.07 -0.04 1.64 1.75 2qioA1 LEU 145 HG 0.07 0.05 -0.17 -0.04 1.64 1.54 2qioA1 LEU 145 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 2qioA1 LEU 145 HD23 0.04 0.03 -0.06 -0.04 0.89 0.85 2qioA1 THR 146 H 0.04 0.75 0.39 -0.55 8.28 8.91 2qioA1 THR 146 HA 0.12 0.25 1.00 -0.75 4.39 5.01 2qioA1 THR 146 HB 0.04 0.06 -0.17 -0.04 4.32 4.21 2qioA1 THR 146 HG23 -0.02 -0.00 -0.32 -0.04 1.22 0.83 2qioA1 TYR 147 H 0.17 0.28 0.16 -0.55 8.29 8.36 2qioA1 TYR 147 HA -0.00 0.24 0.77 -0.75 4.56 4.82 2qioA1 TYR 147 HB2 0.02 0.13 -0.24 -0.04 3.06 2.92 2qioA1 TYR 147 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.89 2qioA1 TYR 147 HD2 -0.74 0.22 0.01 -0.04 7.15 6.60 2qioA1 TYR 147 HE2 -0.38 0.03 -0.01 -0.04 6.85 6.45 2qioA1 LEU 148 H -0.72 0.28 0.07 -0.55 8.37 7.45 2qioA1 LEU 148 HA -0.11 0.10 0.31 -0.75 4.35 3.89 2qioA1 LEU 148 HB2 -0.26 0.01 0.07 -0.04 1.64 1.42 2qioA1 LEU 148 HB3 -0.69 -0.01 0.02 -0.04 1.64 0.92 2qioA1 LEU 148 HG -0.10 -0.01 -0.09 -0.04 1.64 1.40 2qioA1 LEU 148 HD13 0.04 0.02 0.01 -0.04 0.93 0.95 2qioA1 LEU 148 HD23 0.04 0.02 -0.11 -0.04 0.89 0.81 2qioA1 GLY 149 H -0.92 0.01 -0.46 -0.55 8.43 6.52 2qioA1 GLY 149 HA2 -0.03 0.28 0.40 -0.51 4.01 4.15 2qioA1 GLY 149 HA3 0.07 -0.08 0.24 -0.51 4.01 3.73 2qioA1 GLY 150 H 0.07 0.62 -0.36 -0.55 8.43 8.21 2qioA1 GLY 150 HA2 0.10 0.29 0.68 -0.51 4.01 4.57 2qioA1 GLY 150 HA3 0.10 -0.08 0.16 -0.51 4.01 3.68 2qioA1 GLU 151 H 0.01 0.47 -0.05 -0.55 8.60 8.48 2qioA1 GLU 151 HA 0.03 0.16 0.80 -0.75 4.29 4.52 2qioA1 GLU 151 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 2qioA1 GLU 151 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 2qioA1 GLU 151 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 2qioA1 GLU 151 HG3 0.05 -0.11 -0.16 -0.04 2.34 2.07 2qioA1 ARG 152 H -0.01 0.48 0.15 -0.55 8.46 8.53 2qioA1 ARG 152 HA 0.01 0.17 0.73 -0.75 4.34 4.49 2qioA1 ARG 152 HB2 -0.01 -0.03 -0.12 -0.04 1.90 1.70 2qioA1 ARG 152 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2qioA1 ARG 152 HG2 0.00 0.19 -0.15 -0.04 1.67 1.67 2qioA1 ARG 152 HG3 0.00 -0.09 -0.37 -0.04 1.67 1.17 2qioA1 ARG 152 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2qioA1 ARG 152 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2qioA1 VAL 153 H 0.01 0.15 0.08 -0.55 8.24 7.94 2qioA1 VAL 153 HA 0.04 0.06 0.43 -0.75 4.13 3.91 2qioA1 VAL 153 HB 0.02 0.03 0.13 -0.04 2.12 2.26 2qioA1 VAL 153 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 2qioA1 VAL 153 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2qioA1 VAL 154 H 0.10 0.17 0.26 -0.55 8.24 8.22 2qioA1 VAL 154 HA 0.05 0.21 0.88 -0.75 4.13 4.52 2qioA1 VAL 154 HB 0.11 -0.11 0.11 -0.04 2.12 2.19 2qioA1 VAL 154 HG13 0.11 0.05 -0.08 -0.04 0.97 1.01 2qioA1 VAL 154 HG23 -0.12 0.06 -0.20 -0.04 0.95 0.64 2qioA1 LYS 155 H 0.07 0.21 0.10 -0.55 8.42 8.25 2qioA1 LYS 155 HA 0.08 -0.02 0.40 -0.75 4.32 4.04 2qioA1 LYS 155 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 2qioA1 LYS 155 HB3 0.06 0.04 0.11 -0.04 1.79 1.95 2qioA1 LYS 155 HG2 0.06 0.01 -0.10 -0.04 1.46 1.39 2qioA1 LYS 155 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 2qioA1 LYS 155 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 2qioA1 LYS 155 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2qioA1 LYS 155 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2qioA1 LYS 155 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2qioA1 ASN 156 H 0.10 0.12 0.20 -0.55 8.53 8.40 2qioA1 ASN 156 HA 0.09 0.02 0.23 -0.75 4.76 4.35 2qioA1 ASN 156 HB2 0.11 0.19 0.08 -0.04 2.88 3.21 2qioA1 ASN 156 HB3 0.08 0.34 0.24 -0.04 2.79 3.41 2qioA1 ASN 156 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 2qioA1 ASN 156 HD22 0.07 0.11 -0.12 -0.04 7.74 7.76 2qioA1 TYR 157 H 0.23 0.51 -0.36 -0.55 8.29 8.13 2qioA1 TYR 157 HA 0.05 0.15 0.54 -0.75 4.56 4.54 2qioA1 TYR 157 HB2 0.14 0.08 -0.04 -0.04 3.06 3.20 2qioA1 TYR 157 HB3 0.08 0.01 0.07 -0.04 2.98 3.10 2qioA1 TYR 157 HD2 0.08 0.11 -0.08 -0.04 7.15 7.21 2qioA1 TYR 157 HE2 0.05 0.04 -0.21 -0.04 6.85 6.68 2qioA1 ASN 158 H 0.12 0.10 -0.07 -0.55 8.53 8.13 2qioA1 ASN 158 HA -0.00 0.04 0.34 -0.75 4.76 4.38 2qioA1 ASN 158 HB2 0.10 0.20 -0.16 -0.04 2.88 2.98 2qioA1 ASN 158 HB3 0.32 -0.01 0.12 -0.04 2.79 3.18 2qioA1 ASN 158 HD21 0.10 0.22 -0.34 -0.04 7.03 6.97 2qioA1 ASN 158 HD22 0.10 0.39 -0.25 -0.04 7.74 7.94 2qioA1 VAL 159 H 0.15 0.29 0.13 -0.55 8.24 8.25 2qioA1 VAL 159 HA 0.16 0.06 0.40 -0.75 4.13 4.00 2qioA1 VAL 159 HB 0.25 0.04 0.13 -0.04 2.12 2.49 2qioA1 VAL 159 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2qioA1 VAL 159 HG23 0.03 -0.00 0.06 -0.04 0.95 1.00 2qioA1 MET 160 H -0.26 0.61 -0.14 -0.55 8.47 8.14 2qioA1 MET 160 HA -0.24 0.05 0.50 -0.75 4.52 4.08 2qioA1 MET 160 HB2 -0.45 -0.01 0.04 -0.04 2.15 1.69 2qioA1 MET 160 HB3 -1.53 0.08 0.02 -0.04 2.03 0.56 2qioA1 MET 160 HG2 -0.35 0.00 -0.09 -0.04 2.63 2.15 2qioA1 MET 160 HG3 -0.35 -0.04 -0.12 -0.04 2.56 2.02 2qioA1 MET 160 HE3 -0.02 0.01 0.00 -0.04 2.10 2.06 2qioA1 GLY 161 H -0.29 0.32 -0.51 -0.55 8.43 7.41 2qioA1 GLY 161 HA2 0.28 -0.07 0.04 -0.51 4.01 3.75 2qioA1 GLY 161 HA3 0.13 0.16 0.14 -0.51 4.01 3.93 2qioA1 VAL 162 H -0.14 0.31 -0.24 -0.55 8.24 7.62 2qioA1 VAL 162 HA -0.04 0.10 0.39 -0.75 4.13 3.83 2qioA1 VAL 162 HB -0.07 0.05 0.10 -0.04 2.12 2.15 2qioA1 VAL 162 HG13 0.20 -0.00 -0.07 -0.04 0.97 1.05 2qioA1 VAL 162 HG23 -0.37 0.03 -0.03 -0.04 0.95 0.54 2qioA1 ALA 163 H -0.13 0.41 -0.30 -0.55 8.40 7.83 2qioA1 ALA 163 HA -0.10 0.01 0.39 -0.75 4.34 3.88 2qioA1 ALA 163 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.27 2qioA1 LYS 164 H 0.01 0.59 -0.19 -0.55 8.42 8.28 2qioA1 LYS 164 HA 0.07 0.10 0.53 -0.75 4.32 4.27 2qioA1 LYS 164 HB2 0.19 0.11 0.11 -0.04 1.87 2.23 2qioA1 LYS 164 HB3 0.14 -0.11 0.09 -0.04 1.79 1.87 2qioA1 LYS 164 HG2 0.14 0.21 0.01 -0.04 1.46 1.78 2qioA1 LYS 164 HG3 0.39 -0.15 -0.03 -0.04 1.46 1.64 2qioA1 LYS 164 HD2 0.14 -0.06 0.15 -0.04 1.69 1.87 2qioA1 LYS 164 HD3 0.10 0.09 0.00 -0.04 1.68 1.83 2qioA1 LYS 164 HE2 0.13 -0.06 -0.04 -0.04 2.99 2.99 2qioA1 LYS 164 HE3 0.24 -0.12 -0.08 -0.04 2.99 2.99 2qioA1 ALA 165 H 0.04 0.54 -0.14 -0.55 8.40 8.29 2qioA1 ALA 165 HA 0.04 0.08 0.44 -0.75 4.34 4.15 2qioA1 ALA 165 HB3 0.03 0.07 0.16 -0.04 1.41 1.62 2qioA1 SER 166 H 0.02 0.44 -0.23 -0.55 8.46 8.15 2qioA1 SER 166 HA 0.05 0.02 0.47 -0.75 4.49 4.28 2qioA1 SER 166 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2qioA1 SER 166 HB3 0.01 0.15 0.20 -0.04 3.93 4.25 2qioA1 LEU 167 H 0.04 0.38 -0.25 -0.55 8.37 8.00 2qioA1 LEU 167 HA 0.02 0.01 0.49 -0.75 4.35 4.13 2qioA1 LEU 167 HB2 0.06 0.14 0.22 -0.04 1.64 2.02 2qioA1 LEU 167 HB3 0.06 0.05 0.25 -0.04 1.64 1.96 2qioA1 LEU 167 HG 0.03 -0.08 -0.23 -0.04 1.64 1.33 2qioA1 LEU 167 HD13 0.01 0.05 0.14 -0.04 0.93 1.09 2qioA1 LEU 167 HD23 0.11 -0.03 0.01 -0.04 0.89 0.94 2qioA1 GLU 168 H 0.04 0.72 -0.07 -0.55 8.60 8.74 2qioA1 GLU 168 HA 0.01 -0.00 0.38 -0.75 4.29 3.93 2qioA1 GLU 168 HB2 0.03 0.14 0.14 -0.04 2.09 2.36 2qioA1 GLU 168 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.91 2qioA1 GLU 168 HG2 -0.01 -0.05 -0.09 -0.04 2.34 2.15 2qioA1 GLU 168 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 2qioA1 ALA 169 H 0.06 0.49 -0.24 -0.55 8.40 8.17 2qioA1 ALA 169 HA 0.08 0.06 0.49 -0.75 4.34 4.22 2qioA1 ALA 169 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 2qioA1 SER 170 H 0.06 0.46 -0.30 -0.55 8.46 8.14 2qioA1 SER 170 HA 0.11 -0.02 0.37 -0.75 4.49 4.20 2qioA1 SER 170 HB2 0.01 0.21 0.20 -0.04 3.95 4.32 2qioA1 SER 170 HB3 -0.01 -0.09 -0.01 -0.04 3.93 3.78 2qioA1 VAL 171 H 0.02 0.46 -0.26 -0.55 8.24 7.91 2qioA1 VAL 171 HA -0.02 0.01 0.27 -0.75 4.13 3.63 2qioA1 VAL 171 HB -0.01 0.16 0.03 -0.04 2.12 2.26 2qioA1 VAL 171 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.53 2qioA1 VAL 171 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.79 2qioA1 LYS 172 H 0.01 0.34 -0.41 -0.55 8.42 7.80 2qioA1 LYS 172 HA -0.07 0.06 0.46 -0.75 4.32 4.02 2qioA1 LYS 172 HB2 -0.10 0.11 0.20 -0.04 1.87 2.04 2qioA1 LYS 172 HB3 -0.18 -0.03 0.06 -0.04 1.79 1.60 2qioA1 LYS 172 HG2 -0.05 0.06 0.05 -0.04 1.46 1.48 2qioA1 LYS 172 HG3 -0.02 0.22 0.11 -0.04 1.46 1.73 2qioA1 LYS 172 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2qioA1 LYS 172 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 2qioA1 LYS 172 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2qioA1 LYS 172 HE3 0.00 0.03 -0.13 -0.04 2.99 2.85 2qioA1 TYR 173 H 0.13 0.55 0.03 -0.55 8.29 8.44 2qioA1 TYR 173 HA -0.00 0.04 0.46 -0.75 4.56 4.31 2qioA1 TYR 173 HB2 0.00 0.05 0.14 -0.04 3.06 3.21 2qioA1 TYR 173 HB3 0.00 -0.03 0.01 -0.04 2.98 2.93 2qioA1 TYR 173 HD2 0.01 0.09 0.01 -0.04 7.15 7.23 2qioA1 TYR 173 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2qioA1 LEU 174 H 0.07 0.79 -0.15 -0.55 8.37 8.54 2qioA1 LEU 174 HA 0.04 0.00 0.46 -0.75 4.35 4.09 2qioA1 LEU 174 HB2 -0.01 0.10 0.07 -0.04 1.64 1.77 2qioA1 LEU 174 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2qioA1 LEU 174 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2qioA1 LEU 174 HD13 -0.08 -0.04 -0.23 -0.04 0.93 0.54 2qioA1 LEU 174 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2qioA1 ALA 175 H -0.01 0.55 -0.18 -0.55 8.40 8.22 2qioA1 ALA 175 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2qioA1 ALA 175 HB3 -0.04 0.04 0.21 -0.04 1.41 1.57 2qioA1 ASN 176 H -0.03 0.38 -0.31 -0.55 8.53 8.02 2qioA1 ASN 176 HA -0.03 0.02 0.37 -0.75 4.76 4.35 2qioA1 ASN 176 HB2 -0.11 0.02 0.12 -0.04 2.88 2.88 2qioA1 ASN 176 HB3 -0.01 0.14 0.16 -0.04 2.79 3.04 2qioA1 ASN 176 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 2qioA1 ASN 176 HD22 0.07 0.02 -0.07 -0.04 7.74 7.72 2qioA1 ASP 177 H 0.03 0.33 -0.23 -0.55 8.40 7.99 2qioA1 ASP 177 HA 0.03 0.04 0.57 -0.75 4.63 4.52 2qioA1 ASP 177 HB2 0.05 0.04 0.18 -0.04 2.71 2.94 2qioA1 ASP 177 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.67 2qioA1 LEU 178 H 0.04 0.71 0.06 -0.55 8.37 8.63 2qioA1 LEU 178 HA 0.21 0.05 0.53 -0.75 4.35 4.37 2qioA1 LEU 178 HB2 0.03 0.14 -0.02 -0.04 1.64 1.75 2qioA1 LEU 178 HB3 0.05 -0.05 0.03 -0.04 1.64 1.64 2qioA1 LEU 178 HG 0.03 0.12 0.11 -0.04 1.64 1.86 2qioA1 LEU 178 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2qioA1 LEU 178 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.74 2qioA1 GLY 179 H -0.00 0.43 -0.19 -0.55 8.43 8.12 2qioA1 GLY 179 HA2 -0.01 0.15 0.42 -0.51 4.01 4.06 2qioA1 GLY 179 HA3 -0.02 0.06 0.32 -0.51 4.01 3.85 2qioA1 GLN 180 H -0.10 0.27 -0.21 -0.55 8.47 7.89 2qioA1 GLN 180 HA -0.09 0.06 0.44 -0.75 4.36 4.01 2qioA1 GLN 180 HB2 -0.17 -0.04 0.14 -0.04 2.15 2.03 2qioA1 GLN 180 HB3 -0.12 -0.02 0.10 -0.04 2.02 1.94 2qioA1 GLN 180 HG2 -0.35 0.19 0.02 -0.04 2.40 2.21 2qioA1 GLN 180 HG3 -0.73 -0.03 -0.18 -0.04 2.39 1.41 2qioA1 GLN 180 HE21 -0.04 -0.14 0.08 -0.04 6.97 6.82 2qioA1 GLN 180 HE22 -0.09 0.51 0.21 -0.04 7.69 8.28 2qioA1 HIS 181 H -0.02 0.38 -0.78 -0.55 8.41 7.44 2qioA1 HIS 181 HA -0.01 0.13 0.82 -0.75 4.63 4.82 2qioA1 HIS 181 HB2 -0.01 0.07 0.11 -0.04 3.26 3.39 2qioA1 HIS 181 HB3 -0.01 0.02 0.17 -0.04 3.20 3.33 2qioA1 HIS 181 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.84 2qioA1 HIS 181 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.60 2qioA1 GLY 182 H 0.01 0.46 -0.20 -0.55 8.43 8.16 2qioA1 GLY 182 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 2qioA1 GLY 182 HA3 0.03 0.03 0.42 -0.51 4.01 3.99 2qioA1 ILE 183 H 0.05 0.52 -0.12 -0.55 8.25 8.14 2qioA1 ILE 183 HA 0.04 0.26 1.10 -0.75 4.18 4.83 2qioA1 ILE 183 HB 0.05 -0.07 -0.00 -0.04 1.89 1.82 2qioA1 ILE 183 HG12 0.03 -0.02 -0.20 -0.04 1.49 1.26 2qioA1 ILE 183 HG13 0.05 0.16 -0.38 -0.04 1.21 1.00 2qioA1 ILE 183 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.58 2qioA1 ILE 183 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2qioA1 ARG 184 H 0.02 0.85 0.46 -0.55 8.46 9.24 2qioA1 ARG 184 HA -0.02 0.04 0.74 -0.75 4.34 4.36 2qioA1 ARG 184 HB2 -0.03 0.04 0.16 -0.04 1.90 2.03 2qioA1 ARG 184 HB3 -0.06 0.02 0.14 -0.04 1.80 1.86 2qioA1 ARG 184 HG2 -0.03 -0.09 -0.09 -0.04 1.67 1.42 2qioA1 ARG 184 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 2qioA1 ARG 184 HD2 -0.07 0.27 -0.04 -0.04 3.22 3.34 2qioA1 ARG 184 HD3 -0.03 0.22 -0.03 -0.04 3.22 3.34 2qioA1 VAL 185 H -0.04 0.11 0.29 -0.55 8.24 8.05 2qioA1 VAL 185 HA -0.04 0.33 1.10 -0.75 4.13 4.77 2qioA1 VAL 185 HB -0.03 -0.03 0.16 -0.04 2.12 2.18 2qioA1 VAL 185 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 2qioA1 VAL 185 HG23 -0.01 0.02 -0.40 -0.04 0.95 0.52 2qioA1 ASN 186 H -0.08 0.76 0.44 -0.55 8.53 9.10 2qioA1 ASN 186 HA -0.06 0.11 1.00 -0.75 4.76 5.05 2qioA1 ASN 186 HB2 -0.15 0.03 -0.03 -0.04 2.88 2.69 2qioA1 ASN 186 HB3 -0.09 0.04 0.08 -0.04 2.79 2.77 2qioA1 ASN 186 HD21 -0.10 0.52 -0.04 -0.04 7.03 7.36 2qioA1 ASN 186 HD22 -0.14 0.03 -0.19 -0.04 7.74 7.39 2qioA1 ALA 187 H -0.06 0.68 0.41 -0.55 8.40 8.89 2qioA1 ALA 187 HA -0.04 0.21 1.03 -0.75 4.34 4.80 2qioA1 ALA 187 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.22 2qioA1 ILE 188 H -0.02 0.57 0.40 -0.55 8.25 8.64 2qioA1 ILE 188 HA -0.08 0.26 0.92 -0.75 4.18 4.53 2qioA1 ILE 188 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 2qioA1 ILE 188 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.44 2qioA1 ILE 188 HG13 -0.06 0.03 -0.33 -0.04 1.21 0.81 2qioA1 ILE 188 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 2qioA1 ILE 188 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 2qioA1 SER 189 H -0.18 0.73 0.01 -0.55 8.46 8.48 2qioA1 SER 189 HA -0.01 0.21 0.63 -0.75 4.49 4.57 2qioA1 SER 189 HB2 -0.27 0.03 -0.25 -0.04 3.95 3.42 2qioA1 SER 189 HB3 -0.49 -0.03 -0.08 -0.04 3.93 3.29 2qioA1 ALA 190 H 0.08 0.41 0.12 -0.55 8.40 8.47 2qioA1 ALA 190 HA 0.06 0.17 0.72 -0.75 4.34 4.53 2qioA1 ALA 190 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 2qioA1 GLY 191 H 0.08 0.36 0.29 -0.55 8.43 8.61 2qioA1 GLY 191 HA2 0.15 0.07 0.61 -0.51 4.01 4.33 2qioA1 GLY 191 HA3 0.06 0.02 0.41 -0.51 4.01 3.98 2qioA1 PRO 192 HA 0.08 0.01 0.41 -0.51 4.44 4.43 2qioA1 PRO 192 HB2 -0.38 0.01 -0.07 -0.04 2.28 1.80 2qioA1 PRO 192 HB3 -0.11 0.03 0.06 -0.04 2.02 1.96 2qioA1 PRO 192 HG2 -0.18 0.02 0.07 -0.04 2.03 1.91 2qioA1 PRO 192 HG3 -0.21 0.08 0.01 -0.04 2.03 1.87 2qioA1 PRO 192 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 2qioA1 PRO 192 HD3 0.18 0.11 0.16 -0.04 3.65 4.06 2qioA1 ILE 193 H 0.22 0.21 0.18 -0.55 8.25 8.31 2qioA1 ILE 193 HA 0.13 0.20 0.72 -0.75 4.18 4.48 2qioA1 ILE 193 HB 0.08 -0.08 -0.02 -0.04 1.89 1.83 2qioA1 ILE 193 HG12 0.06 0.14 -0.35 -0.04 1.49 1.29 2qioA1 ILE 193 HG13 0.07 0.25 -0.52 -0.04 1.21 0.97 2qioA1 ILE 193 HG23 0.07 0.02 -0.19 -0.04 0.93 0.79 2qioA1 ILE 193 HD13 0.06 -0.04 -0.25 -0.04 0.88 0.61 2qioA1 ARG 194 H 0.18 0.21 0.08 -0.55 8.46 8.38 2qioA1 ARG 194 HA -0.06 0.01 0.48 -0.75 4.34 4.02 2qioA1 ARG 194 HB2 0.21 0.02 0.09 -0.04 1.90 2.18 2qioA1 ARG 194 HB3 0.08 0.02 0.18 -0.04 1.80 2.05 2qioA1 ARG 194 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.42 2qioA1 ARG 194 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 2qioA1 ARG 194 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 2qioA1 ARG 194 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2qioA1 THR 195 H -0.19 0.16 0.32 -0.55 8.28 8.01 2qioA1 THR 195 HA -0.01 0.21 0.72 -0.75 4.39 4.55 2qioA1 THR 195 HB -0.00 -0.15 0.08 -0.04 4.32 4.20 2qioA1 THR 195 HG23 0.03 0.13 -0.29 -0.04 1.22 1.04 2qioA1 LEU 196 H -0.02 0.12 0.11 -0.55 8.37 8.03 2qioA1 LEU 196 HA -0.04 0.15 0.39 -0.75 4.35 4.09 2qioA1 LEU 196 HB2 -0.00 -0.09 0.15 -0.04 1.64 1.66 2qioA1 LEU 196 HB3 -0.01 0.09 -0.05 -0.04 1.64 1.64 2qioA1 LEU 196 HG -0.02 -0.08 0.05 -0.04 1.64 1.55 2qioA1 LEU 196 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2qioA1 LEU 196 HD23 -0.02 0.03 0.03 -0.04 0.89 0.89 2qioA1 SER 197 H -0.04 0.04 -0.15 -0.55 8.46 7.76 2qioA1 SER 197 HA -0.04 0.19 0.61 -0.75 4.49 4.49 2qioA1 SER 197 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 2qioA1 SER 197 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 2qioA1 ALA 198 H -0.19 0.10 -0.28 -0.55 8.40 7.49 2qioA1 ALA 198 HA -0.34 0.07 0.38 -0.75 4.34 3.70 2qioA1 ALA 198 HB3 -1.01 0.08 0.16 -0.04 1.41 0.60 2qioA1 LYS 199 H -0.17 0.21 -0.65 -0.55 8.42 7.24 2qioA1 LYS 199 HA -0.13 0.04 0.39 -0.75 4.32 3.86 2qioA1 LYS 199 HB2 -0.07 0.19 0.10 -0.04 1.87 2.04 2qioA1 LYS 199 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.74 2qioA1 LYS 199 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.39 2qioA1 LYS 199 HG3 -0.11 -0.06 -0.00 -0.04 1.46 1.24 2qioA1 LYS 199 HD2 -0.05 0.15 0.13 -0.04 1.69 1.88 2qioA1 LYS 199 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2qioA1 LYS 199 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2qioA1 LYS 199 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2qioA1 GLY 200 H -0.10 0.52 -0.38 -0.55 8.43 7.93 2qioA1 GLY 200 HA2 -0.04 0.08 0.59 -0.51 4.01 4.13 2qioA1 GLY 200 HA3 -0.07 -0.03 0.31 -0.51 4.01 3.71 2qioA1 VAL 201 H -0.05 0.43 -0.21 -0.55 8.24 7.86 2qioA1 VAL 201 HA 0.07 0.22 0.83 -0.75 4.13 4.50 2qioA1 VAL 201 HB 0.18 -0.01 0.09 -0.04 2.12 2.34 2qioA1 VAL 201 HG13 0.15 0.02 -0.08 -0.04 0.97 1.02 2qioA1 VAL 201 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 2qioA1 GLY 202 H 0.08 0.22 0.11 -0.55 8.43 8.29 2qioA1 GLY 202 HA2 0.06 0.01 0.36 -0.51 4.01 3.94 2qioA1 GLY 202 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 2qioA1 ASP 203 H 0.06 0.15 0.17 -0.55 8.40 8.24 2qioA1 ASP 203 HA 0.06 -0.00 0.37 -0.75 4.63 4.30 2qioA1 ASP 203 HB2 0.04 0.22 -0.19 -0.04 2.71 2.74 2qioA1 ASP 203 HB3 0.03 -0.09 0.21 -0.04 2.70 2.81 2qioA1 PHE 204 H 0.21 0.21 -0.05 -0.55 8.34 8.16 2qioA1 PHE 204 HA -0.01 0.12 0.25 -0.75 4.62 4.22 2qioA1 PHE 204 HB2 -0.01 0.22 0.09 -0.04 3.15 3.41 2qioA1 PHE 204 HB3 -0.01 -0.05 -0.00 -0.04 3.06 2.96 2qioA1 PHE 204 HD2 -0.02 0.06 -0.10 -0.04 7.28 7.17 2qioA1 PHE 204 HE2 -0.06 -0.03 -0.19 -0.04 7.38 7.05 2qioA1 PHE 204 HZ -0.06 -0.10 -0.19 -0.04 7.32 6.93 2qioA1 ASN 205 H 0.12 0.11 -0.15 -0.55 8.53 8.05 2qioA1 ASN 205 HA 0.01 0.06 0.36 -0.75 4.76 4.45 2qioA1 ASN 205 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 2qioA1 ASN 205 HB3 0.02 0.08 0.00 -0.04 2.79 2.84 2qioA1 ASN 205 HD21 0.06 0.05 0.02 -0.04 7.03 7.12 2qioA1 ASN 205 HD22 0.06 -0.03 0.03 -0.04 7.74 7.76 2qioA1 SER 206 H -0.00 0.19 -0.32 -0.55 8.46 7.79 2qioA1 SER 206 HA -0.03 0.08 0.51 -0.75 4.49 4.30 2qioA1 SER 206 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2qioA1 SER 206 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2qioA1 ILE 207 H -0.12 0.37 -0.16 -0.55 8.25 7.80 2qioA1 ILE 207 HA -0.11 0.07 0.48 -0.75 4.18 3.86 2qioA1 ILE 207 HB -0.42 0.10 0.17 -0.04 1.89 1.70 2qioA1 ILE 207 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.36 2qioA1 ILE 207 HG13 -0.05 0.18 -0.01 -0.04 1.21 1.28 2qioA1 ILE 207 HG23 -0.28 -0.02 -0.14 -0.04 0.93 0.45 2qioA1 ILE 207 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2qioA1 LEU 208 H -0.28 0.53 -0.08 -0.55 8.37 7.99 2qioA1 LEU 208 HA -0.21 0.03 0.45 -0.75 4.35 3.86 2qioA1 LEU 208 HB2 -0.12 0.15 0.15 -0.04 1.64 1.78 2qioA1 LEU 208 HB3 -0.10 -0.01 -0.00 -0.04 1.64 1.49 2qioA1 LEU 208 HG -0.62 0.10 -0.03 -0.04 1.64 1.05 2qioA1 LEU 208 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 2qioA1 LEU 208 HD23 -0.20 -0.03 -0.10 -0.04 0.89 0.52 2qioA1 ARG 209 H -0.07 0.43 -0.12 -0.55 8.46 8.14 2qioA1 ARG 209 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2qioA1 ARG 209 HB2 -0.03 0.06 0.12 -0.04 1.90 2.02 2qioA1 ARG 209 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 2qioA1 ARG 209 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2qioA1 ARG 209 HG3 -0.02 0.09 0.08 -0.04 1.67 1.78 2qioA1 ARG 209 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2qioA1 ARG 209 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2qioA1 GLU 210 H -0.06 0.33 -0.48 -0.55 8.60 7.83 2qioA1 GLU 210 HA 0.01 0.04 0.43 -0.75 4.29 4.02 2qioA1 GLU 210 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 2qioA1 GLU 210 HB3 -0.07 0.15 0.25 -0.04 1.99 2.27 2qioA1 GLU 210 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2qioA1 GLU 210 HG3 0.03 0.00 -0.40 -0.04 2.34 1.93 2qioA1 ILE 211 H -0.11 0.40 -0.18 -0.55 8.25 7.81 2qioA1 ILE 211 HA -0.02 -0.00 0.41 -0.75 4.18 3.81 2qioA1 ILE 211 HB -0.10 0.14 0.14 -0.04 1.89 2.02 2qioA1 ILE 211 HG12 -0.25 0.40 0.15 -0.04 1.49 1.74 2qioA1 ILE 211 HG13 -0.22 -0.10 0.05 -0.04 1.21 0.90 2qioA1 ILE 211 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2qioA1 ILE 211 HD13 -0.68 -0.03 0.02 -0.04 0.88 0.15 2qioA1 GLU 212 H -0.03 0.49 -0.17 -0.55 8.60 8.35 2qioA1 GLU 212 HA 0.01 -0.04 0.03 -0.75 4.29 3.54 2qioA1 GLU 212 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 2qioA1 GLU 212 HB3 -0.00 0.06 -0.11 -0.04 1.99 1.89 2qioA1 GLU 212 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.31 2qioA1 GLU 212 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 2qioA1 GLU 213 H 0.01 0.40 -0.28 -0.55 8.60 8.19 2qioA1 GLU 213 HA 0.01 0.06 0.51 -0.75 4.29 4.12 2qioA1 GLU 213 HB2 0.02 0.04 0.20 -0.04 2.09 2.31 2qioA1 GLU 213 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.92 2qioA1 GLU 213 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 2qioA1 GLU 213 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2qioA1 ARG 214 H 0.07 0.54 0.01 -0.55 8.46 8.53 2qioA1 ARG 214 HA 0.01 0.21 0.79 -0.75 4.34 4.60 2qioA1 ARG 214 HB2 0.20 0.06 0.07 -0.04 1.90 2.19 2qioA1 ARG 214 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 2qioA1 ARG 214 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2qioA1 ARG 214 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.67 2qioA1 ARG 214 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 2qioA1 ARG 214 HD3 0.11 -0.02 -0.02 -0.04 3.22 3.25 2qioA1 ALA 215 H 0.12 0.55 0.04 -0.55 8.40 8.57 2qioA1 ALA 215 HA 0.10 0.01 0.45 -0.75 4.34 4.14 2qioA1 ALA 215 HB3 0.13 -0.02 0.15 -0.04 1.41 1.63 2qioA1 PRO 216 HA -0.02 0.10 0.43 -0.51 4.44 4.44 2qioA1 PRO 216 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 2qioA1 PRO 216 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2qioA1 PRO 216 HG2 -0.08 0.00 0.10 -0.04 2.03 2.02 2qioA1 PRO 216 HG3 -0.07 0.06 0.09 -0.04 2.03 2.07 2qioA1 PRO 216 HD2 0.01 0.01 0.02 -0.04 3.68 3.68 2qioA1 PRO 216 HD3 -0.06 0.15 0.10 -0.04 3.65 3.79 2qioA1 LEU 217 H 0.03 0.36 -0.09 -0.55 8.37 8.11 2qioA1 LEU 217 HA 0.01 0.16 0.60 -0.75 4.35 4.37 2qioA1 LEU 217 HB2 0.03 -0.06 0.07 -0.04 1.64 1.63 2qioA1 LEU 217 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 2qioA1 LEU 217 HG 0.02 -0.01 -0.09 -0.04 1.64 1.52 2qioA1 LEU 217 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 2qioA1 LEU 217 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2qioA1 ARG 218 H 0.02 0.62 -0.55 -0.55 8.46 7.99 2qioA1 ARG 218 HA 0.02 0.25 0.31 -0.75 4.34 4.16 2qioA1 ARG 218 HB2 0.01 -0.01 -0.08 -0.04 1.90 1.78 2qioA1 ARG 218 HB3 0.01 -0.04 0.23 -0.04 1.80 1.96 2qioA1 ARG 218 HG2 0.00 0.12 -0.17 -0.04 1.67 1.58 2qioA1 ARG 218 HG3 0.00 -0.13 -0.04 -0.04 1.67 1.46 2qioA1 ARG 218 HD2 0.01 -0.07 0.09 -0.04 3.22 3.21 2qioA1 ARG 218 HD3 0.01 0.19 -0.07 -0.04 3.22 3.31 2qioA1 ARG 219 H 0.02 0.19 -0.22 -0.55 8.46 7.90 2qioA1 ARG 219 HA 0.01 0.02 0.50 -0.75 4.34 4.11 2qioA1 ARG 219 HB2 0.01 -0.09 0.09 -0.04 1.90 1.87 2qioA1 ARG 219 HB3 0.01 0.20 -0.04 -0.04 1.80 1.92 2qioA1 ARG 219 HG2 0.01 0.30 -0.27 -0.04 1.67 1.68 2qioA1 ARG 219 HG3 0.02 -0.10 -0.28 -0.04 1.67 1.26 2qioA1 ARG 219 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2qioA1 ARG 219 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 2qioA1 THR 220 H 0.00 0.10 0.10 -0.55 8.28 7.93 2qioA1 THR 220 HA -0.01 0.09 0.57 -0.75 4.39 4.29 2qioA1 THR 220 HB -0.01 0.08 0.15 -0.04 4.32 4.50 2qioA1 THR 220 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.12 2qioA1 THR 221 H 0.01 0.15 0.09 -0.55 8.28 7.99 2qioA1 THR 221 HA 0.03 0.09 0.44 -0.75 4.39 4.19 2qioA1 THR 221 HB 0.04 0.09 -0.13 -0.04 4.32 4.28 2qioA1 THR 221 HG23 0.04 0.02 0.06 -0.04 1.22 1.30 2qioA1 THR 222 H 0.03 0.15 0.19 -0.55 8.28 8.10 2qioA1 THR 222 HA 0.04 0.28 0.96 -0.75 4.39 4.91 2qioA1 THR 222 HB 0.03 -0.03 0.15 -0.04 4.32 4.42 2qioA1 THR 222 HG23 0.02 0.07 -0.15 -0.04 1.22 1.13 2qioA1 GLN 223 H 0.04 0.27 0.16 -0.55 8.47 8.39 2qioA1 GLN 223 HA 0.04 0.07 0.46 -0.75 4.36 4.18 2qioA1 GLN 223 HB2 0.04 0.05 0.13 -0.04 2.15 2.32 2qioA1 GLN 223 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 2qioA1 GLN 223 HG2 0.09 0.19 -0.19 -0.04 2.40 2.45 2qioA1 GLN 223 HG3 0.06 -0.08 -0.00 -0.04 2.39 2.33 2qioA1 GLN 223 HE21 0.07 -0.01 0.09 -0.04 6.97 7.08 2qioA1 GLN 223 HE22 0.09 0.52 0.14 -0.04 7.69 8.40 2qioA1 GLU 224 H 0.01 0.09 -0.20 -0.55 8.60 7.96 2qioA1 GLU 224 HA -0.03 0.18 0.45 -0.75 4.29 4.13 2qioA1 GLU 224 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2qioA1 GLU 224 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 2qioA1 GLU 224 HG2 -0.01 0.11 -0.00 -0.04 2.34 2.39 2qioA1 GLU 224 HG3 -0.04 0.06 -0.01 -0.04 2.34 2.31 2qioA1 GLU 225 H 0.01 0.07 -0.21 -0.55 8.60 7.93 2qioA1 GLU 225 HA 0.00 0.13 0.35 -0.75 4.29 4.02 2qioA1 GLU 225 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 2qioA1 GLU 225 HB3 0.01 0.03 0.03 -0.04 1.99 2.03 2qioA1 GLU 225 HG2 0.01 0.10 0.02 -0.04 2.34 2.42 2qioA1 GLU 225 HG3 0.01 -0.10 0.06 -0.04 2.34 2.28 2qioA1 VAL 226 H 0.02 0.27 -0.35 -0.55 8.24 7.63 2qioA1 VAL 226 HA 0.02 0.06 0.44 -0.75 4.13 3.90 2qioA1 VAL 226 HB 0.03 0.09 0.15 -0.04 2.12 2.34 2qioA1 VAL 226 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2qioA1 VAL 226 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2qioA1 GLY 227 H -0.00 0.54 -0.09 -0.55 8.43 8.33 2qioA1 GLY 227 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 2qioA1 GLY 227 HA3 -0.02 0.18 0.13 -0.51 4.01 3.79 2qioA1 ASP 228 H -0.00 0.64 -0.24 -0.55 8.40 8.25 2qioA1 ASP 228 HA 0.01 0.08 0.46 -0.75 4.63 4.43 2qioA1 ASP 228 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 2qioA1 ASP 228 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.64 2qioA1 THR 229 H 0.02 0.39 -0.25 -0.55 8.28 7.89 2qioA1 THR 229 HA 0.06 0.05 0.47 -0.75 4.39 4.22 2qioA1 THR 229 HB 0.02 0.09 0.12 -0.04 4.32 4.50 2qioA1 THR 229 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 2qioA1 ALA 230 H 0.02 0.47 -0.29 -0.55 8.40 8.06 2qioA1 ALA 230 HA -0.12 0.00 0.35 -0.75 4.34 3.82 2qioA1 ALA 230 HB3 0.05 0.04 0.00 -0.04 1.41 1.46 2qioA1 VAL 231 H 0.04 0.39 -0.30 -0.55 8.24 7.82 2qioA1 VAL 231 HA 0.04 0.04 0.25 -0.75 4.13 3.71 2qioA1 VAL 231 HB 0.05 0.16 0.11 -0.04 2.12 2.40 2qioA1 VAL 231 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 2qioA1 VAL 231 HG23 -0.01 0.05 -0.18 -0.04 0.95 0.77 2qioA1 PHE 232 H 0.17 0.31 -0.35 -0.55 8.34 7.91 2qioA1 PHE 232 HA -0.01 -0.01 0.34 -0.75 4.62 4.19 2qioA1 PHE 232 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.12 2qioA1 PHE 232 HB3 -0.04 0.20 0.16 -0.04 3.06 3.34 2qioA1 PHE 232 HD2 -0.03 -0.02 -0.08 -0.04 7.28 7.11 2qioA1 PHE 232 HE2 -0.02 0.03 -0.22 -0.04 7.38 7.13 2qioA1 PHE 232 HZ -0.02 0.01 -0.10 -0.04 7.32 7.17 2qioA1 LEU 233 H -0.07 0.38 -0.17 -0.55 8.37 7.96 2qioA1 LEU 233 HA -0.65 0.03 0.30 -0.75 4.35 3.28 2qioA1 LEU 233 HB2 -0.37 0.03 0.02 -0.04 1.64 1.27 2qioA1 LEU 233 HB3 -0.37 -0.01 -0.10 -0.04 1.64 1.12 2qioA1 LEU 233 HG 0.04 0.04 -0.00 -0.04 1.64 1.68 2qioA1 LEU 233 HD13 -0.09 -0.05 -0.15 -0.04 0.93 0.60 2qioA1 LEU 233 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 2qioA1 PHE 234 H -0.13 0.43 -0.32 -0.55 8.34 7.77 2qioA1 PHE 234 HA -0.03 0.05 0.55 -0.75 4.62 4.44 2qioA1 PHE 234 HB2 -0.34 0.04 -0.02 -0.04 3.15 2.78 2qioA1 PHE 234 HB3 -0.37 -0.02 -0.08 -0.04 3.06 2.56 2qioA1 PHE 234 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.07 2qioA1 PHE 234 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.21 2qioA1 PHE 234 HZ -0.01 -0.10 -0.44 -0.04 7.32 6.73 2qioA1 SER 235 H -0.02 0.28 -0.34 -0.55 8.46 7.84 2qioA1 SER 235 HA 0.09 0.14 0.50 -0.75 4.49 4.47 2qioA1 SER 235 HB2 0.05 -0.06 0.13 -0.04 3.95 4.03 2qioA1 SER 235 HB3 0.05 0.30 0.13 -0.04 3.93 4.36 2qioA1 ASP 236 H 0.03 0.20 0.19 -0.55 8.40 8.27 2qioA1 ASP 236 HA 0.00 0.17 0.42 -0.75 4.63 4.47 2qioA1 ASP 236 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 2qioA1 ASP 236 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2qioA1 LEU 237 H 0.03 0.10 -0.19 -0.55 8.37 7.76 2qioA1 LEU 237 HA 0.07 0.04 0.40 -0.75 4.35 4.10 2qioA1 LEU 237 HB2 0.26 0.10 -0.01 -0.04 1.64 1.94 2qioA1 LEU 237 HB3 0.29 -0.03 0.04 -0.04 1.64 1.90 2qioA1 LEU 237 HG 0.09 -0.01 0.07 -0.04 1.64 1.74 2qioA1 LEU 237 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 2qioA1 LEU 237 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 2qioA1 ALA 238 H -0.21 0.49 -0.56 -0.55 8.40 7.57 2qioA1 ALA 238 HA -0.27 0.02 0.64 -0.75 4.34 3.98 2qioA1 ALA 238 HB3 -0.93 0.06 -0.03 -0.04 1.41 0.46 2qioA1 ARG 239 H -0.06 0.52 -0.34 -0.55 8.46 8.03 2qioA1 ARG 239 HA -0.03 0.08 0.36 -0.75 4.34 3.99 2qioA1 ARG 239 HB2 -0.01 0.13 0.11 -0.04 1.90 2.10 2qioA1 ARG 239 HB3 -0.00 -0.06 -0.13 -0.04 1.80 1.56 2qioA1 ARG 239 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.69 2qioA1 ARG 239 HG3 -0.00 0.03 0.14 -0.04 1.67 1.80 2qioA1 ARG 239 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 2qioA1 ARG 239 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2qioA1 GLY 240 H -0.01 0.07 -0.39 -0.55 8.43 7.55 2qioA1 GLY 240 HA2 -0.01 0.19 0.75 -0.51 4.01 4.43 2qioA1 GLY 240 HA3 0.00 -0.07 0.28 -0.51 4.01 3.71 2qioA1 VAL 241 H -0.06 0.81 -0.20 -0.55 8.24 8.24 2qioA1 VAL 241 HA -0.01 0.09 0.85 -0.75 4.13 4.30 2qioA1 VAL 241 HB -0.13 0.15 0.16 -0.04 2.12 2.25 2qioA1 VAL 241 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 2qioA1 VAL 241 HG23 0.10 -0.03 -0.09 -0.04 0.95 0.89 2qioA1 THR 242 H -0.03 0.30 0.17 -0.55 8.28 8.18 2qioA1 THR 242 HA -0.05 0.09 0.57 -0.75 4.39 4.25 2qioA1 THR 242 HB -0.04 0.20 -0.21 -0.04 4.32 4.24 2qioA1 THR 242 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 2qioA1 GLY 243 H -0.04 0.80 0.42 -0.55 8.43 9.06 2qioA1 GLY 243 HA2 -0.04 0.06 0.32 -0.51 4.01 3.85 2qioA1 GLY 243 HA3 -0.04 0.04 0.53 -0.51 4.01 4.02 2qioA1 GLU 244 H -0.04 0.11 -0.13 -0.55 8.60 7.99 2qioA1 GLU 244 HA -0.02 0.21 0.88 -0.75 4.29 4.60 2qioA1 GLU 244 HB2 -0.01 0.10 -0.16 -0.04 2.09 1.98 2qioA1 GLU 244 HB3 -0.02 -0.01 -0.10 -0.04 1.99 1.81 2qioA1 GLU 244 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 2qioA1 GLU 244 HG3 -0.01 -0.07 -0.37 -0.04 2.34 1.85 2qioA1 ASN 245 H -0.04 0.25 0.07 -0.55 8.53 8.26 2qioA1 ASN 245 HA -0.10 0.18 0.84 -0.75 4.76 4.93 2qioA1 ASN 245 HB2 -0.07 0.06 -0.13 -0.04 2.88 2.69 2qioA1 ASN 245 HB3 -0.09 0.02 0.09 -0.04 2.79 2.77 2qioA1 ASN 245 HD21 -0.18 -0.10 -0.22 -0.04 7.03 6.49 2qioA1 ASN 245 HD22 -0.08 0.07 -0.13 -0.04 7.74 7.57 2qioA1 ILE 246 H -0.10 0.61 0.15 -0.55 8.25 8.35 2qioA1 ILE 246 HA -0.07 0.14 0.78 -0.75 4.18 4.28 2qioA1 ILE 246 HB -0.02 0.02 0.11 -0.04 1.89 1.96 2qioA1 ILE 246 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 2qioA1 ILE 246 HG13 -0.00 -0.06 -0.24 -0.04 1.21 0.86 2qioA1 ILE 246 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 2qioA1 ILE 246 HD13 0.15 0.02 -0.08 -0.04 0.88 0.93 2qioA1 HIS 247 H -0.03 0.23 0.13 -0.55 8.41 8.20 2qioA1 HIS 247 HA -0.09 0.26 0.76 -0.75 4.63 4.81 2qioA1 HIS 247 HB2 -0.67 -0.00 0.15 -0.04 3.26 2.70 2qioA1 HIS 247 HB3 -0.22 -0.10 -0.03 -0.04 3.20 2.82 2qioA1 HIS 247 HD2 -0.08 -0.07 -0.10 -0.04 6.97 6.67 2qioA1 HIS 247 HE1 -0.08 0.09 -0.04 -0.04 7.75 7.67 2qioA1 VAL 248 H 0.02 0.59 0.06 -0.55 8.24 8.36 2qioA1 VAL 248 HA 0.04 0.15 0.75 -0.75 4.13 4.31 2qioA1 VAL 248 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 2qioA1 VAL 248 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2qioA1 VAL 248 HG23 0.00 0.05 -0.17 -0.04 0.95 0.80 2qioA1 ASP 249 H 0.10 0.18 -0.19 -0.55 8.40 7.94 2qioA1 ASP 249 HA 0.07 0.15 0.83 -0.75 4.63 4.93 2qioA1 ASP 249 HB2 0.11 0.04 0.17 -0.04 2.71 2.99 2qioA1 ASP 249 HB3 0.12 0.13 -0.30 -0.04 2.70 2.60 2qioA1 SER 250 H 0.07 0.17 0.02 -0.55 8.46 8.17 2qioA1 SER 250 HA 0.05 0.12 0.31 -0.75 4.49 4.21 2qioA1 SER 250 HB2 0.07 0.18 0.08 -0.04 3.95 4.25 2qioA1 SER 250 HB3 0.05 -0.09 0.15 -0.04 3.93 4.00 2qioA1 GLY 251 H 0.15 -0.08 -0.37 -0.55 8.43 7.59 2qioA1 GLY 251 HA2 0.16 0.03 0.28 -0.51 4.01 3.97 2qioA1 GLY 251 HA3 0.03 0.20 0.46 -0.51 4.01 4.19 2qioA1 TYR 252 H 0.21 0.38 -0.35 -0.55 8.29 7.98 2qioA1 TYR 252 HA -0.05 0.15 0.34 -0.75 4.56 4.23 2qioA1 TYR 252 HB2 0.00 0.14 0.16 -0.04 3.06 3.32 2qioA1 TYR 252 HB3 0.01 -0.10 0.06 -0.04 2.98 2.91 2qioA1 TYR 252 HD2 -0.04 0.00 -0.13 -0.04 7.15 6.94 2qioA1 TYR 252 HE2 -0.04 0.03 -0.10 -0.04 6.85 6.70 2qioA1 HIS 253 H 0.28 -0.04 -0.34 -0.55 8.41 7.76 2qioA1 HIS 253 HA -0.07 0.07 0.27 -0.75 4.63 4.15 2qioA1 HIS 253 HB2 -0.47 0.06 0.03 -0.04 3.26 2.84 2qioA1 HIS 253 HB3 -0.23 -0.11 0.02 -0.04 3.20 2.83 2qioA1 HIS 253 HD2 -0.44 0.05 -0.16 -0.04 6.97 6.37 2qioA1 HIS 253 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2qioA1 ILE 254 H -0.66 0.38 -0.36 -0.55 8.25 7.06 2qioA1 ILE 254 HA -0.35 0.11 0.58 -0.75 4.18 3.77 2qioA1 ILE 254 HB -0.23 -0.02 0.10 -0.04 1.89 1.69 2qioA1 ILE 254 HG12 -0.31 0.37 0.11 -0.04 1.49 1.62 2qioA1 ILE 254 HG13 -0.23 -0.02 -0.35 -0.04 1.21 0.57 2qioA1 ILE 254 HG23 -0.58 -0.03 0.01 -0.04 0.93 0.30 2qioA1 ILE 254 HD13 -0.15 -0.03 0.02 -0.04 0.88 0.68 2qioA1 LEU 255 H -0.36 0.45 -0.14 -0.55 8.37 7.76 2qioA1 LEU 255 HA -0.21 0.01 0.47 -0.75 4.35 3.87 2qioA1 LEU 255 HB2 -0.61 0.05 0.11 -0.04 1.64 1.14 2qioA1 LEU 255 HB3 -0.30 -0.08 -0.00 -0.04 1.64 1.21 2qioA1 LEU 255 HG -0.38 0.00 0.09 -0.04 1.64 1.31 2qioA1 LEU 255 HD13 -0.52 0.05 -0.09 -0.04 0.93 0.33 2qioA1 LEU 255 HD23 -0.17 0.01 -0.00 -0.04 0.89 0.68 2qioA1 GLY 256 H -0.13 0.13 0.11 -0.55 8.43 8.00 2qioA1 GLY 256 HA2 -0.09 0.22 0.65 -0.51 4.01 4.28 2qioA1 GLY 256 HA3 -0.08 0.05 0.19 -0.51 4.01 3.66