============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 7 1.000 -63.236 39.205 -17.007 -99.200 -91.000 TYR 9 0.840 -66.558 35.424 -25.272 -99.200 -91.000 TRP 11 1.040 -70.669 32.657 -28.702 -99.200 -91.000 TRP6 11 1.020 -72.047 31.318 -27.331 -99.200 -91.000 PHE 16 1.000 -80.542 32.026 -31.536 -99.200 -91.000 PHE 18 1.000 -82.166 27.960 -41.308 -99.200 -91.000 PHE 32 1.000 -65.517 35.076 -21.243 -99.200 -91.000 TRP 39 1.040 -63.983 34.260 -16.023 -99.200 -91.000 TRP6 39 1.020 -65.432 34.126 -14.161 -99.200 -91.000 TYR 53 0.840 -88.998 33.860 -21.179 -99.200 -91.000 TYR 57 0.840 -77.967 29.520 -16.763 -99.200 -91.000 PHE 71 1.000 -74.113 37.083 -13.647 -99.200 -91.000 PHE 73 1.000 -74.758 36.756 -18.981 -99.200 -91.000 TYR 92 0.840 -75.665 35.970 -7.523 -99.200 -91.000 PHE 94 1.000 -69.524 33.023 -11.282 -99.200 -91.000 TRP 100 1.040 -73.370 31.769 -9.463 -99.200 -91.000 TRP6 100 1.020 -75.232 31.342 -8.071 -99.200 -91.000 PHE 102 1.000 -79.324 37.546 -15.474 -99.200 -91.000 PHE 105 1.000 -80.100 37.788 -22.336 -99.200 -91.000 PHE 110 1.000 -88.297 42.279 -28.005 -99.200 -91.000 PHE 127 1.000 -69.931 43.583 -24.695 -99.200 -91.000 TRP 155 1.040 -46.016 10.767 -33.849 -99.200 -91.000 TRP6 155 1.020 -46.263 8.610 -34.773 -99.200 -91.000 PHE 160 1.000 -36.727 6.679 -22.918 -99.200 -91.000 PHE 172 1.000 -45.602 5.522 -39.910 -99.200 -91.000 HIS 175 0.900 -43.924 5.964 -27.120 -99.200 -91.000 PHE 186 1.000 -54.131 1.752 -32.550 -99.200 -91.000 PHE 190 1.000 -51.167 -2.237 -28.572 -99.200 -91.000 HIS 192 0.900 -58.758 -9.161 -25.931 -99.200 -91.000 PHE 206 1.000 -50.627 4.917 -38.160 -99.200 -91.000 PHE 212 1.000 -57.551 13.578 -31.549 -99.200 -91.000 TYR 214 0.840 -47.715 9.293 -29.397 -99.200 -91.000 TYR 235 0.840 -57.452 2.421 -36.329 -99.200 -91.000 HIS 267 0.900 -66.507 6.470 -42.773 -99.200 -91.000 PHE 279 1.000 -75.391 23.516 -48.370 -99.200 -91.000 TYR 282 0.840 -81.434 28.281 -47.071 -99.200 -91.000 HIS 283 0.900 -78.483 25.548 -50.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqiB1 GLY 26 HA2 0.00 -0.02 0.17 -0.51 4.01 3.66 3hqiB1 GLY 26 HA3 0.01 -0.03 0.25 -0.51 4.01 3.72 3hqiB1 SER 27 H 0.01 0.19 0.16 -0.55 8.46 8.28 3hqiB1 SER 27 HA 0.01 0.26 0.99 -0.75 4.49 5.00 3hqiB1 SER 27 HB2 0.01 -0.09 -0.04 -0.04 3.95 3.79 3hqiB1 SER 27 HB3 0.01 0.02 -0.11 -0.04 3.93 3.81 3hqiB1 LYS 28 H 0.02 0.61 0.29 -0.55 8.42 8.79 3hqiB1 LYS 28 HA 0.02 0.12 0.81 -0.75 4.32 4.52 3hqiB1 VAL 29 H 0.03 0.23 0.09 -0.55 8.24 8.05 3hqiB1 VAL 29 HA 0.05 0.41 1.07 -0.75 4.13 4.91 3hqiB1 VAL 29 HB 0.02 -0.04 0.08 -0.04 2.12 2.15 3hqiB1 VAL 29 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.70 3hqiB1 VAL 29 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.65 3hqiB1 VAL 30 H 0.09 0.60 0.25 -0.55 8.24 8.63 3hqiB1 VAL 30 HA 0.09 0.16 0.96 -0.75 4.13 4.58 3hqiB1 VAL 30 HB 0.16 -0.03 0.15 -0.04 2.12 2.35 3hqiB1 VAL 30 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.90 3hqiB1 VAL 30 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3hqiB1 LYS 31 H 0.11 0.22 0.22 -0.55 8.42 8.42 3hqiB1 LYS 31 HA 0.00 0.40 1.16 -0.75 4.32 5.13 3hqiB1 LYS 31 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 3hqiB1 LYS 31 HB3 0.03 -0.04 0.03 -0.04 1.79 1.78 3hqiB1 LYS 31 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 3hqiB1 LYS 31 HG3 0.08 0.01 -0.14 -0.04 1.46 1.36 3hqiB1 LYS 31 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 3hqiB1 LYS 31 HD3 0.04 -0.04 -0.13 -0.04 1.68 1.51 3hqiB1 LYS 31 HE2 -0.01 -0.08 -0.34 -0.04 2.99 2.52 3hqiB1 LYS 31 HE3 -0.09 0.13 0.06 -0.04 2.99 3.05 3hqiB1 PHE 32 H -0.34 0.48 0.38 -0.55 8.34 8.31 3hqiB1 PHE 32 HA 0.01 0.15 0.66 -0.75 4.62 4.69 3hqiB1 PHE 32 HB2 0.05 0.06 0.11 -0.04 3.15 3.33 3hqiB1 PHE 32 HB3 0.03 0.15 0.02 -0.04 3.06 3.22 3hqiB1 PHE 32 HD2 0.06 0.04 -0.47 -0.04 7.28 6.87 3hqiB1 PHE 32 HE2 -0.27 0.03 -0.20 -0.04 7.38 6.90 3hqiB1 PHE 32 HZ -0.90 0.02 -0.15 -0.04 7.32 6.25 3hqiB1 SER 33 H 0.19 0.24 0.22 -0.55 8.46 8.56 3hqiB1 SER 33 HA -0.26 0.36 1.20 -0.75 4.49 5.04 3hqiB1 SER 33 HB2 0.13 -0.02 0.02 -0.04 3.95 4.03 3hqiB1 SER 33 HB3 -0.09 -0.01 -0.01 -0.04 3.93 3.77 3hqiB1 TYR 34 H -0.43 0.49 0.33 -0.55 8.29 8.12 3hqiB1 TYR 34 HA -0.22 0.13 0.76 -0.75 4.56 4.47 3hqiB1 TYR 34 HB2 -1.47 0.03 -0.23 -0.04 3.06 1.35 3hqiB1 TYR 34 HB3 -0.85 -0.05 -0.02 -0.04 2.98 2.03 3hqiB1 TYR 34 HD2 -0.33 -0.02 -0.08 -0.04 7.15 6.67 3hqiB1 TYR 34 HE2 -0.22 -0.06 -0.06 -0.04 6.85 6.47 3hqiB1 MET 35 H -0.58 0.23 0.18 -0.55 8.47 7.75 3hqiB1 MET 35 HA 0.07 0.28 1.03 -0.75 4.52 5.16 3hqiB1 MET 35 HB2 0.10 -0.04 -0.02 -0.04 2.15 2.14 3hqiB1 MET 35 HB3 -0.07 -0.01 0.04 -0.04 2.03 1.94 3hqiB1 MET 35 HG2 0.03 -0.01 -0.12 -0.04 2.63 2.49 3hqiB1 MET 35 HG3 0.16 0.02 -0.05 -0.04 2.56 2.65 3hqiB1 MET 35 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.96 3hqiB1 TRP 36 H 0.09 0.76 0.26 -0.55 7.97 8.52 3hqiB1 TRP 36 HA -0.20 0.13 0.94 -0.75 4.62 4.73 3hqiB1 TRP 36 HB2 -0.10 0.01 -0.22 -0.04 3.23 2.87 3hqiB1 TRP 36 HB3 -0.04 -0.03 0.08 -0.04 3.23 3.20 3hqiB1 TRP 36 HD1 0.02 -0.00 0.07 -0.04 7.22 7.28 3hqiB1 TRP 36 HE1 0.09 0.03 -0.04 -0.04 10.20 10.24 3hqiB1 TRP 36 HE3 0.03 -0.02 -0.12 -0.04 7.59 7.44 3hqiB1 TRP 36 HZ2 0.09 0.06 -0.31 -0.04 7.44 7.24 3hqiB1 TRP 36 HZ3 0.04 -0.03 -0.27 -0.04 7.13 6.82 3hqiB1 TRP 36 HH2 0.08 0.12 -0.39 -0.04 7.19 6.96 3hqiB1 THR 37 H 0.19 0.17 0.13 -0.55 8.28 8.23 3hqiB1 THR 37 HA -0.14 0.46 1.11 -0.75 4.39 5.07 3hqiB1 THR 37 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3hqiB1 THR 37 HG23 -0.03 -0.01 -0.32 -0.04 1.22 0.82 3hqiB1 ILE 38 H -0.23 0.69 0.29 -0.55 8.25 8.45 3hqiB1 ILE 38 HA -0.13 0.13 0.93 -0.75 4.18 4.36 3hqiB1 ILE 38 HB -0.16 -0.07 0.18 -0.04 1.89 1.80 3hqiB1 ILE 38 HG12 -0.92 0.04 -0.17 -0.04 1.49 0.40 3hqiB1 ILE 38 HG13 -1.20 -0.00 -0.32 -0.04 1.21 -0.36 3hqiB1 ILE 38 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.83 3hqiB1 ILE 38 HD13 -1.04 -0.01 -0.10 -0.04 0.88 -0.31 3hqiB1 ASN 39 H 0.01 0.14 0.06 -0.55 8.53 8.20 3hqiB1 ASN 39 HA 0.01 0.07 0.51 -0.75 4.76 4.60 3hqiB1 ASN 39 HB2 0.02 0.01 0.04 -0.04 2.88 2.90 3hqiB1 ASN 39 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 3hqiB1 ASN 39 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 3hqiB1 ASN 39 HD22 0.04 0.01 0.02 -0.04 7.74 7.76 3hqiB1 ASN 40 H 0.02 0.19 0.16 -0.55 8.53 8.36 3hqiB1 ASN 40 HA 0.08 0.03 0.42 -0.75 4.76 4.53 3hqiB1 ASN 40 HB2 -0.01 0.12 -0.10 -0.04 2.88 2.86 3hqiB1 ASN 40 HB3 -0.07 -0.06 0.14 -0.04 2.79 2.76 3hqiB1 ASN 40 HD21 -0.05 0.03 -0.07 -0.04 7.03 6.90 3hqiB1 ASN 40 HD22 -0.03 0.04 -0.25 -0.04 7.74 7.46 3hqiB1 PHE 41 H 0.19 0.46 -0.13 -0.55 8.34 8.31 3hqiB1 PHE 41 HA -0.02 0.09 0.24 -0.75 4.62 4.17 3hqiB1 PHE 41 HB2 -0.05 0.05 0.03 -0.04 3.15 3.13 3hqiB1 PHE 41 HB3 -0.02 -0.08 -0.06 -0.04 3.06 2.87 3hqiB1 PHE 41 HD2 -0.07 -0.00 -0.14 -0.04 7.28 7.03 3hqiB1 PHE 41 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.19 3hqiB1 PHE 41 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 3hqiB1 SER 42 H 0.16 0.07 -0.23 -0.55 8.46 7.91 3hqiB1 SER 42 HA -0.10 0.06 0.33 -0.75 4.49 4.03 3hqiB1 SER 42 HB2 0.10 -0.03 0.00 -0.04 3.95 3.98 3hqiB1 SER 42 HB3 -0.19 0.02 -0.03 -0.04 3.93 3.69 3hqiB1 PHE 43 H 0.30 0.22 -0.33 -0.55 8.34 7.97 3hqiB1 PHE 43 HA -0.09 0.09 0.46 -0.75 4.62 4.33 3hqiB1 PHE 43 HB2 -0.09 0.13 0.09 -0.04 3.15 3.24 3hqiB1 PHE 43 HB3 -0.08 -0.05 0.15 -0.04 3.06 3.04 3hqiB1 PHE 43 HD2 -0.08 -0.04 -0.00 -0.04 7.28 7.11 3hqiB1 PHE 43 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 3hqiB1 PHE 43 HZ -0.07 0.00 -0.02 -0.04 7.32 7.20 3hqiB1 CYS 44 H -0.21 0.55 -0.58 -0.55 8.50 7.72 3hqiB1 CYS 44 HA -0.05 -0.00 0.58 -0.75 4.58 4.35 3hqiB1 CYS 44 HB2 -0.49 0.18 0.22 -0.04 2.97 2.84 3hqiB1 CYS 44 HB3 -0.19 -0.16 0.06 -0.04 2.97 2.65 3hqiB1 ARG 45 H -0.02 0.22 0.15 -0.55 8.46 8.26 3hqiB1 ARG 45 HA -0.06 0.15 0.33 -0.75 4.34 4.02 3hqiB1 GLU 46 H -0.06 0.11 -0.87 -0.55 8.60 7.23 3hqiB1 GLU 46 HA 0.00 -0.02 0.40 -0.75 4.29 3.92 3hqiB1 GLU 46 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.03 3hqiB1 GLU 46 HB3 0.02 0.08 -0.16 -0.04 1.99 1.89 3hqiB1 GLU 46 HG2 0.04 0.04 -0.24 -0.04 2.34 2.14 3hqiB1 GLU 46 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.21 3hqiB1 GLU 47 H 0.01 0.07 0.20 -0.55 8.60 8.33 3hqiB1 GLU 47 HA 0.00 0.17 0.76 -0.75 4.29 4.47 3hqiB1 GLU 47 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 3hqiB1 GLU 47 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 3hqiB1 GLU 47 HG2 -0.00 0.13 0.02 -0.04 2.34 2.45 3hqiB1 GLU 47 HG3 0.00 -0.05 0.02 -0.04 2.34 2.28 3hqiB1 MET 48 H 0.02 0.09 0.16 -0.55 8.47 8.19 3hqiB1 MET 48 HA 0.05 0.26 0.34 -0.75 4.52 4.42 3hqiB1 MET 48 HB2 0.04 0.02 0.19 -0.04 2.15 2.36 3hqiB1 MET 48 HB3 0.03 -0.07 0.10 -0.04 2.03 2.05 3hqiB1 MET 48 HG2 0.05 0.13 -0.43 -0.04 2.63 2.33 3hqiB1 MET 48 HG3 0.06 -0.01 -0.05 -0.04 2.56 2.52 3hqiB1 MET 48 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 3hqiB1 GLY 49 H 0.06 0.53 0.10 -0.55 8.43 8.57 3hqiB1 GLY 49 HA2 0.04 0.03 0.40 -0.51 4.01 3.97 3hqiB1 GLY 49 HA3 0.03 0.10 0.75 -0.51 4.01 4.38 3hqiB1 GLU 50 H 0.04 0.62 -0.30 -0.55 8.60 8.41 3hqiB1 GLU 50 HA 0.03 -0.01 0.47 -0.75 4.29 4.03 3hqiB1 GLU 50 HB2 0.03 0.16 0.11 -0.04 2.09 2.35 3hqiB1 GLU 50 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 3hqiB1 GLU 50 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 3hqiB1 GLU 50 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 3hqiB1 VAL 51 H 0.05 0.11 0.20 -0.55 8.24 8.06 3hqiB1 VAL 51 HA 0.10 0.35 1.10 -0.75 4.13 4.94 3hqiB1 VAL 51 HB 0.06 0.07 -0.17 -0.04 2.12 2.04 3hqiB1 VAL 51 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 3hqiB1 VAL 51 HG23 0.11 -0.01 -0.23 -0.04 0.95 0.77 3hqiB1 ILE 52 H 0.19 0.64 0.36 -0.55 8.25 8.88 3hqiB1 ILE 52 HA 0.17 0.13 0.88 -0.75 4.18 4.61 3hqiB1 ILE 52 HB 0.32 -0.06 0.11 -0.04 1.89 2.22 3hqiB1 ILE 52 HG12 0.10 0.03 -0.13 -0.04 1.49 1.45 3hqiB1 ILE 52 HG13 0.12 0.03 -0.15 -0.04 1.21 1.16 3hqiB1 ILE 52 HG23 0.32 0.02 -0.06 -0.04 0.93 1.16 3hqiB1 ILE 52 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 3hqiB1 LYS 53 H 0.17 0.19 0.16 -0.55 8.42 8.38 3hqiB1 LYS 53 HA 0.05 0.24 1.04 -0.75 4.32 4.90 3hqiB1 LYS 53 HB2 0.04 -0.05 -0.05 -0.04 1.87 1.77 3hqiB1 LYS 53 HB3 0.04 -0.04 0.11 -0.04 1.79 1.85 3hqiB1 LYS 53 HG2 -0.07 0.28 -0.12 -0.04 1.46 1.51 3hqiB1 LYS 53 HG3 -0.05 0.00 -0.02 -0.04 1.46 1.35 3hqiB1 LYS 53 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3hqiB1 LYS 53 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 3hqiB1 LYS 53 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.86 3hqiB1 LYS 53 HE3 -0.06 -0.01 -0.12 -0.04 2.99 2.76 3hqiB1 SER 54 H -0.49 0.52 0.28 -0.55 8.46 8.22 3hqiB1 SER 54 HA -0.48 0.11 0.66 -0.75 4.49 4.02 3hqiB1 SER 54 HB2 -1.57 -0.06 0.19 -0.04 3.95 2.47 3hqiB1 SER 54 HB3 -3.42 -0.01 0.06 -0.04 3.93 0.52 3hqiB1 SER 55 H -0.22 0.08 0.18 -0.55 8.46 7.95 3hqiB1 SER 55 HA -0.05 0.09 0.60 -0.75 4.49 4.38 3hqiB1 SER 55 HB2 0.04 0.01 0.17 -0.04 3.95 4.12 3hqiB1 SER 55 HB3 0.04 -0.02 0.14 -0.04 3.93 4.05 3hqiB1 THR 56 H -0.04 0.04 0.19 -0.55 8.28 7.92 3hqiB1 THR 56 HA -0.15 0.32 0.77 -0.75 4.39 4.57 3hqiB1 THR 56 HB -0.15 0.03 0.12 -0.04 4.32 4.28 3hqiB1 THR 56 HG23 -0.10 -0.01 0.02 -0.04 1.22 1.09 3hqiB1 PHE 57 H -0.44 0.52 0.30 -0.55 8.34 8.17 3hqiB1 PHE 57 HA -0.03 0.11 0.65 -0.75 4.62 4.60 3hqiB1 PHE 57 HB2 0.04 0.06 0.06 -0.04 3.15 3.28 3hqiB1 PHE 57 HB3 -0.29 0.09 -0.16 -0.04 3.06 2.66 3hqiB1 PHE 57 HD2 -0.39 0.13 -0.32 -0.04 7.28 6.66 3hqiB1 PHE 57 HE2 -0.23 -0.07 -0.26 -0.04 7.38 6.78 3hqiB1 PHE 57 HZ -0.07 0.00 -0.21 -0.04 7.32 7.00 3hqiB1 SER 58 H 0.14 0.30 0.19 -0.55 8.46 8.55 3hqiB1 SER 58 HA 0.01 0.11 0.70 -0.75 4.49 4.55 3hqiB1 SER 58 HB2 -0.09 -0.03 0.19 -0.04 3.95 3.97 3hqiB1 SER 58 HB3 -0.06 0.16 0.02 -0.04 3.93 4.00 3hqiB1 SER 59 H -0.58 0.17 0.07 -0.55 8.46 7.57 3hqiB1 SER 59 HA -0.65 0.06 0.34 -0.75 4.49 3.49 3hqiB1 GLY 60 H -0.13 0.02 -0.22 -0.55 8.43 7.55 3hqiB1 GLY 60 HA2 -0.03 0.03 0.15 -0.51 4.01 3.66 3hqiB1 GLY 60 HA3 -0.01 0.23 0.57 -0.51 4.01 4.29 3hqiB1 LYS 64 HA -0.06 -0.06 0.19 -0.75 4.32 3.64 3hqiB1 LEU 65 H -0.07 0.07 0.16 -0.55 8.37 7.98 3hqiB1 LEU 65 HA -0.24 0.26 0.88 -0.75 4.35 4.50 3hqiB1 LEU 65 HB2 0.01 -0.13 0.04 -0.04 1.64 1.52 3hqiB1 LEU 65 HB3 -0.58 -0.01 0.05 -0.04 1.64 1.06 3hqiB1 LEU 65 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 3hqiB1 LEU 65 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.01 3hqiB1 LEU 65 HD23 -0.15 0.03 -0.10 -0.04 0.89 0.63 3hqiB1 LYS 66 H -0.50 0.54 0.28 -0.55 8.42 8.19 3hqiB1 LYS 66 HA -0.23 0.16 0.88 -0.75 4.32 4.38 3hqiB1 LYS 66 HB2 -0.24 -0.10 0.17 -0.04 1.87 1.66 3hqiB1 LYS 66 HB3 -0.20 0.02 0.03 -0.04 1.79 1.59 3hqiB1 LYS 66 HG2 -0.15 0.06 -0.49 -0.04 1.46 0.84 3hqiB1 LYS 66 HG3 -0.12 -0.04 -0.11 -0.04 1.46 1.15 3hqiB1 LYS 66 HD2 -0.11 -0.05 -0.07 -0.04 1.69 1.43 3hqiB1 LYS 66 HD3 -0.12 0.14 0.04 -0.04 1.68 1.70 3hqiB1 LYS 66 HE2 -0.07 0.05 -0.13 -0.04 2.99 2.79 3hqiB1 LYS 66 HE3 -0.07 -0.04 -0.08 -0.04 2.99 2.76 3hqiB1 TRP 67 H -0.27 0.73 0.36 -0.55 7.97 8.25 3hqiB1 TRP 67 HA -0.37 0.16 1.14 -0.75 4.62 4.81 3hqiB1 TRP 67 HB2 -1.80 0.03 0.00 -0.04 3.23 1.42 3hqiB1 TRP 67 HB3 -0.59 -0.02 0.13 -0.04 3.23 2.71 3hqiB1 TRP 67 HD1 -0.32 0.10 0.02 -0.04 7.22 6.98 3hqiB1 TRP 67 HE1 -0.05 -0.03 -0.11 -0.04 10.20 9.97 3hqiB1 TRP 67 HE3 -0.34 0.05 -0.31 -0.04 7.59 6.95 3hqiB1 TRP 67 HZ2 -0.02 0.02 -0.14 -0.04 7.44 7.27 3hqiB1 TRP 67 HZ3 -1.73 0.03 -0.22 -0.04 7.13 5.17 3hqiB1 TRP 67 HH2 -0.46 0.04 -0.20 -0.04 7.19 6.53 3hqiB1 CYS 68 H -0.03 0.42 0.34 -0.55 8.50 8.69 3hqiB1 CYS 68 HA 0.02 0.13 0.38 -0.75 4.58 4.36 3hqiB1 CYS 68 HB2 -0.14 0.14 -0.15 -0.04 2.97 2.78 3hqiB1 CYS 68 HB3 -0.15 -0.01 -0.45 -0.04 2.97 2.32 3hqiB1 LEU 69 H -0.16 0.18 0.15 -0.55 8.37 7.98 3hqiB1 LEU 69 HA 0.07 0.31 1.17 -0.75 4.35 5.15 3hqiB1 LEU 69 HB2 -0.17 -0.06 0.03 -0.04 1.64 1.39 3hqiB1 LEU 69 HB3 0.05 0.06 0.04 -0.04 1.64 1.75 3hqiB1 LEU 69 HG 0.13 -0.05 -0.16 -0.04 1.64 1.52 3hqiB1 LEU 69 HD13 0.22 0.00 -0.17 -0.04 0.93 0.94 3hqiB1 LEU 69 HD23 0.16 0.02 -0.16 -0.04 0.89 0.87 3hqiB1 ARG 70 H 0.09 0.57 0.32 -0.55 8.46 8.88 3hqiB1 ARG 70 HA 0.15 0.28 0.99 -0.75 4.34 5.02 3hqiB1 ARG 70 HB2 0.16 -0.08 -0.01 -0.04 1.90 1.92 3hqiB1 ARG 70 HB3 0.13 0.04 -0.14 -0.04 1.80 1.79 3hqiB1 ARG 70 HG2 0.04 0.03 -0.14 -0.04 1.67 1.57 3hqiB1 ARG 70 HG3 0.03 -0.03 -0.40 -0.04 1.67 1.23 3hqiB1 ARG 70 HD2 -0.02 0.03 -0.18 -0.04 3.22 3.01 3hqiB1 ARG 70 HD3 0.01 -0.04 -0.23 -0.04 3.22 2.91 3hqiB1 VAL 71 H 0.32 0.63 0.34 -0.55 8.24 8.98 3hqiB1 VAL 71 HA 0.18 0.39 1.18 -0.75 4.13 5.12 3hqiB1 VAL 71 HB 0.27 -0.05 -0.12 -0.04 2.12 2.19 3hqiB1 VAL 71 HG13 0.17 0.02 -0.05 -0.04 0.97 1.06 3hqiB1 VAL 71 HG23 0.11 -0.01 -0.16 -0.04 0.95 0.85 3hqiB1 ASN 72 H 0.18 0.66 0.25 -0.55 8.53 9.08 3hqiB1 ASN 72 HA 0.13 0.42 0.89 -0.75 4.76 5.44 3hqiB1 ASN 72 HB2 0.19 -0.23 0.12 -0.04 2.88 2.93 3hqiB1 ASN 72 HB3 0.13 0.14 -0.22 -0.04 2.79 2.81 3hqiB1 ASN 72 HD21 0.07 0.08 -0.18 -0.04 7.03 6.95 3hqiB1 ASN 72 HD22 0.09 0.02 -0.17 -0.04 7.74 7.64 3hqiB1 PRO 73 HA 0.22 -0.01 0.40 -0.51 4.44 4.54 3hqiB1 PRO 73 HB2 -0.02 0.13 -0.02 -0.04 2.28 2.32 3hqiB1 PRO 73 HB3 -0.15 0.06 0.05 -0.04 2.02 1.95 3hqiB1 PRO 73 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.95 3hqiB1 PRO 73 HG3 0.10 -0.01 -0.04 -0.04 2.03 2.04 3hqiB1 PRO 73 HD2 0.07 0.21 0.04 -0.04 3.68 3.97 3hqiB1 PRO 73 HD3 0.12 0.24 -0.15 -0.04 3.65 3.82 3hqiB1 LYS 74 H 0.07 0.13 -0.44 -0.55 8.42 7.62 3hqiB1 LYS 74 HA 0.08 0.30 1.01 -0.75 4.32 4.95 3hqiB1 LYS 74 HB2 0.03 -0.07 -0.11 -0.04 1.87 1.68 3hqiB1 LYS 74 HB3 0.04 -0.08 0.26 -0.04 1.79 1.96 3hqiB1 LYS 74 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 3hqiB1 LYS 74 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 3hqiB1 LYS 74 HD2 -0.01 0.11 0.19 -0.04 1.69 1.95 3hqiB1 LYS 74 HD3 0.00 -0.14 0.08 -0.04 1.68 1.58 3hqiB1 LYS 74 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.83 3hqiB1 LYS 74 HE3 -0.06 0.15 -0.03 -0.04 2.99 3.01 3hqiB1 GLY 75 H 0.15 0.39 -0.04 -0.55 8.43 8.38 3hqiB1 GLY 75 HA2 0.17 0.03 0.34 -0.51 4.01 4.04 3hqiB1 GLY 75 HA3 0.13 0.06 0.59 -0.51 4.01 4.29 3hqiB1 LEU 76 H 0.13 0.21 0.17 -0.55 8.37 8.34 3hqiB1 LEU 76 HA 0.09 0.16 0.62 -0.75 4.35 4.46 3hqiB1 LEU 76 HB2 0.19 -0.04 0.08 -0.04 1.64 1.83 3hqiB1 LEU 76 HB3 0.10 0.02 -0.04 -0.04 1.64 1.68 3hqiB1 LEU 76 HG 0.06 0.02 -0.04 -0.04 1.64 1.63 3hqiB1 LEU 76 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3hqiB1 LEU 76 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 3hqiB1 ASP 77 H 0.08 0.08 -0.14 -0.55 8.40 7.88 3hqiB1 ASP 77 HA 0.04 0.22 0.47 -0.75 4.63 4.60 3hqiB1 ASP 77 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 3hqiB1 ASP 77 HB3 0.04 0.08 -0.28 -0.04 2.70 2.50 3hqiB1 SER 80 HA 0.12 -0.09 0.22 -0.75 4.49 3.98 3hqiB1 LYS 81 H 0.10 0.19 -0.05 -0.55 8.42 8.11 3hqiB1 LYS 81 HA 0.12 0.16 0.62 -0.75 4.32 4.47 3hqiB1 ASP 82 H 0.19 0.08 -0.25 -0.55 8.40 7.88 3hqiB1 ASP 82 HA -0.00 0.21 0.70 -0.75 4.63 4.79 3hqiB1 TYR 83 H 0.24 0.13 -0.53 -0.55 8.29 7.58 3hqiB1 TYR 83 HA 0.06 0.07 1.02 -0.75 4.56 4.96 3hqiB1 TYR 83 HB2 0.08 0.11 -0.05 -0.04 3.06 3.15 3hqiB1 TYR 83 HB3 0.09 0.00 0.05 -0.04 2.98 3.08 3hqiB1 TYR 83 HD2 0.02 -0.08 -0.43 -0.04 7.15 6.62 3hqiB1 TYR 83 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 3hqiB1 LEU 84 H 0.28 0.35 0.28 -0.55 8.37 8.73 3hqiB1 LEU 84 HA 0.21 0.37 0.87 -0.75 4.35 5.04 3hqiB1 LEU 84 HB2 0.25 -0.05 0.12 -0.04 1.64 1.91 3hqiB1 LEU 84 HB3 0.27 -0.02 -0.15 -0.04 1.64 1.69 3hqiB1 LEU 84 HG 0.29 0.11 0.01 -0.04 1.64 2.00 3hqiB1 LEU 84 HD13 0.22 -0.02 -0.14 -0.04 0.93 0.94 3hqiB1 LEU 84 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 3hqiB1 SER 85 H 0.19 0.46 0.26 -0.55 8.46 8.82 3hqiB1 SER 85 HA 0.13 0.23 0.95 -0.75 4.49 5.05 3hqiB1 SER 85 HB2 0.25 -0.04 0.09 -0.04 3.95 4.21 3hqiB1 SER 85 HB3 0.41 0.01 -0.03 -0.04 3.93 4.28 3hqiB1 LEU 86 H -0.13 0.46 0.26 -0.55 8.37 8.41 3hqiB1 LEU 86 HA -0.09 0.32 1.07 -0.75 4.35 4.90 3hqiB1 LEU 86 HB2 -0.26 -0.01 -0.14 -0.04 1.64 1.19 3hqiB1 LEU 86 HB3 -0.34 -0.06 0.14 -0.04 1.64 1.33 3hqiB1 LEU 86 HG -1.66 -0.03 -0.17 -0.04 1.64 -0.26 3hqiB1 LEU 86 HD13 -0.26 0.02 -0.01 -0.04 0.93 0.63 3hqiB1 LEU 86 HD23 -1.03 -0.00 -0.05 -0.04 0.89 -0.24 3hqiB1 TYR 87 H 0.00 0.67 0.35 -0.55 8.29 8.75 3hqiB1 TYR 87 HA 0.05 0.13 0.95 -0.75 4.56 4.94 3hqiB1 TYR 87 HB2 0.01 0.01 -0.11 -0.04 3.06 2.93 3hqiB1 TYR 87 HB3 0.00 0.03 -0.19 -0.04 2.98 2.79 3hqiB1 TYR 87 HD2 0.00 0.01 -0.52 -0.04 7.15 6.60 3hqiB1 TYR 87 HE2 0.03 -0.01 -0.27 -0.04 6.85 6.55 3hqiB1 LEU 88 H 0.18 0.76 0.37 -0.55 8.37 9.13 3hqiB1 LEU 88 HA 0.19 0.17 0.92 -0.75 4.35 4.88 3hqiB1 LEU 88 HB2 0.25 -0.04 -0.00 -0.04 1.64 1.81 3hqiB1 LEU 88 HB3 -0.05 0.04 0.19 -0.04 1.64 1.79 3hqiB1 LEU 88 HG 0.16 0.01 -0.31 -0.04 1.64 1.47 3hqiB1 LEU 88 HD13 0.17 0.02 -0.06 -0.04 0.93 1.01 3hqiB1 LEU 88 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 3hqiB1 LEU 89 H 0.16 0.73 0.32 -0.55 8.37 9.02 3hqiB1 LEU 89 HA 0.20 0.30 1.09 -0.75 4.35 5.18 3hqiB1 LEU 89 HB2 0.05 -0.05 -0.25 -0.04 1.64 1.34 3hqiB1 LEU 89 HB3 0.03 0.01 -0.10 -0.04 1.64 1.54 3hqiB1 LEU 89 HG -0.06 -0.06 -0.61 -0.04 1.64 0.87 3hqiB1 LEU 89 HD13 -0.03 0.04 -0.36 -0.04 0.93 0.54 3hqiB1 LEU 89 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 3hqiB1 LEU 90 H 0.08 0.71 0.20 -0.55 8.37 8.82 3hqiB1 LEU 90 HA -0.72 0.06 0.70 -0.75 4.35 3.64 3hqiB1 LEU 90 HB2 -0.50 -0.01 -0.03 -0.04 1.64 1.06 3hqiB1 LEU 90 HB3 -0.12 0.08 0.09 -0.04 1.64 1.65 3hqiB1 LEU 90 HG -0.42 -0.06 -0.43 -0.04 1.64 0.69 3hqiB1 LEU 90 HD13 -1.59 0.03 -0.09 -0.04 0.93 -0.76 3hqiB1 LEU 90 HD23 -0.23 -0.03 -0.44 -0.04 0.89 0.15 3hqiB1 VAL 91 H -0.35 0.50 0.37 -0.55 8.24 8.20 3hqiB1 VAL 91 HA -0.15 0.03 0.52 -0.75 4.13 3.79 3hqiB1 VAL 91 HB -0.21 0.06 0.01 -0.04 2.12 1.94 3hqiB1 VAL 91 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.67 3hqiB1 VAL 91 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 3hqiB1 SER 92 H -0.32 0.41 0.27 -0.55 8.46 8.27 3hqiB1 SER 92 HA -0.16 0.15 0.80 -0.75 4.49 4.52 3hqiB1 CYS 93 H -0.13 0.29 0.21 -0.55 8.50 8.32 3hqiB1 CYS 93 HA -0.15 0.31 0.42 -0.75 4.58 4.41 3hqiB1 CYS 93 HB2 -0.15 0.13 0.02 -0.04 2.97 2.93 3hqiB1 CYS 93 HB3 -0.27 0.09 -0.18 -0.04 2.97 2.56 3hqiB1 PRO 94 HA -0.05 0.01 0.65 -0.51 4.44 4.54 3hqiB1 PRO 94 HB2 -0.03 0.07 0.15 -0.04 2.28 2.43 3hqiB1 PRO 94 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.04 3hqiB1 PRO 94 HG2 -0.04 0.09 0.08 -0.04 2.03 2.12 3hqiB1 PRO 94 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 3hqiB1 PRO 94 HD2 -0.06 0.12 0.13 -0.04 3.68 3.83 3hqiB1 PRO 94 HD3 -0.09 0.33 0.12 -0.04 3.65 3.97 3hqiB1 LYS 95 H -0.04 0.13 0.14 -0.55 8.42 8.10 3hqiB1 LYS 95 HA -0.03 0.01 0.19 -0.75 4.32 3.73 3hqiB1 LYS 95 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.85 3hqiB1 LYS 95 HB3 -0.02 0.06 0.02 -0.04 1.79 1.81 3hqiB1 LYS 95 HG2 -0.01 0.05 0.05 -0.04 1.46 1.50 3hqiB1 LYS 95 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 3hqiB1 LYS 95 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3hqiB1 LYS 95 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3hqiB1 LYS 95 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 3hqiB1 LYS 95 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3hqiB1 GLU 97 HA 0.07 0.09 0.43 -0.75 4.29 4.13 3hqiB1 GLU 97 HB2 0.09 -0.06 -0.01 -0.04 2.09 2.07 3hqiB1 GLU 97 HB3 0.06 -0.06 0.05 -0.04 1.99 1.99 3hqiB1 GLU 97 HG2 0.03 0.02 0.13 -0.04 2.34 2.48 3hqiB1 GLU 97 HG3 0.05 0.00 -0.03 -0.04 2.34 2.32 3hqiB1 VAL 98 H 0.19 0.49 0.31 -0.55 8.24 8.68 3hqiB1 VAL 98 HA 0.14 0.18 0.95 -0.75 4.13 4.65 3hqiB1 VAL 98 HB 0.23 -0.09 -0.01 -0.04 2.12 2.21 3hqiB1 VAL 98 HG13 0.36 -0.01 -0.21 -0.04 0.97 1.08 3hqiB1 VAL 98 HG23 0.04 0.01 -0.27 -0.04 0.95 0.69 3hqiB1 ARG 99 H 0.16 0.25 0.22 -0.55 8.46 8.54 3hqiB1 ARG 99 HA 0.21 0.25 0.75 -0.75 4.34 4.79 3hqiB1 ARG 99 HB2 0.09 0.21 0.26 -0.04 1.90 2.41 3hqiB1 ARG 99 HB3 0.07 -0.08 -0.03 -0.04 1.80 1.72 3hqiB1 ARG 99 HG2 0.04 -0.01 -0.14 -0.04 1.67 1.52 3hqiB1 ARG 99 HG3 0.07 0.01 -0.04 -0.04 1.67 1.66 3hqiB1 ARG 99 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 3hqiB1 ARG 99 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3hqiB1 ALA 100 H 0.31 0.48 0.30 -0.55 8.40 8.94 3hqiB1 ALA 100 HA 0.11 0.26 0.89 -0.75 4.34 4.85 3hqiB1 ALA 100 HB3 0.13 0.01 -0.17 -0.04 1.41 1.34 3hqiB1 LYS 101 H 0.02 0.65 0.37 -0.55 8.42 8.91 3hqiB1 LYS 101 HA -0.01 0.20 0.78 -0.75 4.32 4.53 3hqiB1 LYS 101 HB2 -0.07 -0.03 0.04 -0.04 1.87 1.78 3hqiB1 LYS 101 HB3 -0.10 0.08 -0.02 -0.04 1.79 1.70 3hqiB1 LYS 101 HG2 -0.04 -0.07 -0.44 -0.04 1.46 0.87 3hqiB1 LYS 101 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 3hqiB1 LYS 101 HD2 -0.04 -0.03 -0.11 -0.04 1.69 1.47 3hqiB1 LYS 101 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.52 3hqiB1 LYS 101 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.79 3hqiB1 LYS 101 HE3 -0.07 0.00 -0.12 -0.04 2.99 2.76 3hqiB1 PHE 102 H -0.57 0.20 0.29 -0.55 8.34 7.70 3hqiB1 PHE 102 HA -0.24 0.37 0.93 -0.75 4.62 4.92 3hqiB1 PHE 102 HB2 -0.42 0.01 0.05 -0.04 3.15 2.75 3hqiB1 PHE 102 HB3 -0.21 0.04 -0.15 -0.04 3.06 2.70 3hqiB1 PHE 102 HD2 -0.50 0.06 -0.24 -0.04 7.28 6.55 3hqiB1 PHE 102 HE2 -0.62 -0.01 -0.07 -0.04 7.38 6.64 3hqiB1 PHE 102 HZ -0.47 -0.02 -0.09 -0.04 7.32 6.70 3hqiB1 LYS 103 H -0.16 0.52 0.34 -0.55 8.42 8.56 3hqiB1 LYS 103 HA -0.13 0.19 1.01 -0.75 4.32 4.64 3hqiB1 LYS 103 HB2 -0.09 0.01 -0.04 -0.04 1.87 1.70 3hqiB1 LYS 103 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.67 3hqiB1 LYS 103 HG2 0.04 -0.05 -0.28 -0.04 1.46 1.14 3hqiB1 LYS 103 HG3 0.02 0.13 -0.11 -0.04 1.46 1.47 3hqiB1 LYS 103 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.50 3hqiB1 LYS 103 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 3hqiB1 LYS 103 HE2 0.05 0.00 -0.14 -0.04 2.99 2.86 3hqiB1 LYS 103 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 3hqiB1 PHE 104 H 0.09 0.60 0.43 -0.55 8.34 8.92 3hqiB1 PHE 104 HA 0.03 0.37 1.19 -0.75 4.62 5.45 3hqiB1 PHE 104 HB2 -0.06 -0.03 0.14 -0.04 3.15 3.16 3hqiB1 PHE 104 HB3 -0.36 0.03 0.15 -0.04 3.06 2.84 3hqiB1 PHE 104 HD2 0.15 0.07 0.01 -0.04 7.28 7.47 3hqiB1 PHE 104 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.14 3hqiB1 PHE 104 HZ -0.22 -0.00 -0.19 -0.04 7.32 6.87 3hqiB1 SER 105 H 0.28 0.46 0.45 -0.55 8.46 9.12 3hqiB1 SER 105 HA 0.40 0.33 0.60 -0.75 4.49 5.06 3hqiB1 SER 105 HB2 0.18 -0.07 0.08 -0.04 3.95 4.10 3hqiB1 SER 105 HB3 0.20 0.03 -0.17 -0.04 3.93 3.95 3hqiB1 ILE 106 H 0.18 0.50 0.31 -0.55 8.25 8.69 3hqiB1 ILE 106 HA 0.13 0.24 1.11 -0.75 4.18 4.90 3hqiB1 ILE 106 HB 0.09 -0.04 0.08 -0.04 1.89 1.98 3hqiB1 ILE 106 HG12 0.22 0.02 -0.11 -0.04 1.49 1.58 3hqiB1 ILE 106 HG13 0.39 -0.05 -0.33 -0.04 1.21 1.18 3hqiB1 ILE 106 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 3hqiB1 ILE 106 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 3hqiB1 LEU 107 H 0.04 0.61 0.30 -0.55 8.37 8.77 3hqiB1 LEU 107 HA -0.02 0.32 0.70 -0.75 4.35 4.60 3hqiB1 LEU 107 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 3hqiB1 LEU 107 HB3 -0.08 0.01 -0.05 -0.04 1.64 1.48 3hqiB1 LEU 107 HG -0.01 -0.02 -0.20 -0.04 1.64 1.36 3hqiB1 LEU 107 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.48 3hqiB1 LEU 107 HD23 -0.22 0.01 -0.45 -0.04 0.89 0.19 3hqiB1 ASN 108 H -0.03 0.21 0.23 -0.55 8.53 8.40 3hqiB1 ASN 108 HA -0.02 0.31 0.82 -0.75 4.76 5.12 3hqiB1 ASN 108 HB2 -0.02 -0.06 0.22 -0.04 2.88 2.98 3hqiB1 ASN 108 HB3 -0.01 0.13 0.05 -0.04 2.79 2.92 3hqiB1 ASN 108 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 3hqiB1 ASN 108 HD22 -0.00 0.10 -0.05 -0.04 7.74 7.75 3hqiB1 ALA 109 H -0.02 0.23 0.19 -0.55 8.40 8.24 3hqiB1 ALA 109 HA -0.02 0.13 0.37 -0.75 4.34 4.06 3hqiB1 ALA 109 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 3hqiB1 LYS 110 H -0.02 0.04 -0.15 -0.55 8.42 7.74 3hqiB1 LYS 110 HA -0.02 0.14 0.51 -0.75 4.32 4.20 3hqiB1 LYS 110 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 3hqiB1 LYS 110 HB3 -0.02 0.04 0.06 -0.04 1.79 1.82 3hqiB1 LYS 110 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 3hqiB1 LYS 110 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 3hqiB1 LYS 110 HD2 -0.01 0.02 0.00 -0.04 1.69 1.65 3hqiB1 LYS 110 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 3hqiB1 LYS 110 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3hqiB1 LYS 110 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3hqiB1 GLY 111 H -0.04 0.34 -0.49 -0.55 8.43 7.69 3hqiB1 GLY 111 HA2 -0.08 0.09 0.23 -0.51 4.01 3.74 3hqiB1 GLY 111 HA3 -0.07 0.13 0.57 -0.51 4.01 4.12 3hqiB1 GLU 112 H -0.04 -0.06 -0.04 -0.55 8.60 7.91 3hqiB1 GLU 112 HA -0.06 0.19 0.75 -0.75 4.29 4.41 3hqiB1 GLU 112 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.03 3hqiB1 GLU 112 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 3hqiB1 GLU 112 HG2 -0.03 0.10 -0.19 -0.04 2.34 2.17 3hqiB1 GLU 112 HG3 -0.03 -0.18 -0.23 -0.04 2.34 1.86 3hqiB1 GLU 113 H -0.01 0.09 0.12 -0.55 8.60 8.24 3hqiB1 GLU 113 HA 0.03 0.20 0.47 -0.75 4.29 4.23 3hqiB1 GLU 113 HB2 0.05 -0.04 -0.04 -0.04 2.09 2.02 3hqiB1 GLU 113 HB3 0.10 0.01 -0.03 -0.04 1.99 2.02 3hqiB1 GLU 113 HG2 0.07 0.04 -0.13 -0.04 2.34 2.28 3hqiB1 GLU 113 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 3hqiB1 THR 114 H 0.07 0.38 0.32 -0.55 8.28 8.51 3hqiB1 THR 114 HA 0.03 0.06 0.62 -0.75 4.39 4.35 3hqiB1 THR 114 HB 0.05 -0.07 0.10 -0.04 4.32 4.36 3hqiB1 THR 114 HG23 0.02 0.03 -0.28 -0.04 1.22 0.95 3hqiB1 LYS 115 H 0.00 0.12 0.14 -0.55 8.42 8.13 3hqiB1 LYS 115 HA -0.07 0.03 0.39 -0.75 4.32 3.91 3hqiB1 LYS 115 HB2 -0.01 0.09 -0.17 -0.04 1.87 1.74 3hqiB1 LYS 115 HB3 -0.22 0.06 0.18 -0.04 1.79 1.77 3hqiB1 LYS 115 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.38 3hqiB1 LYS 115 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.36 3hqiB1 LYS 115 HD2 -0.28 0.05 0.06 -0.04 1.69 1.48 3hqiB1 LYS 115 HD3 -0.16 -0.01 0.10 -0.04 1.68 1.56 3hqiB1 LYS 115 HE2 -0.39 0.02 0.01 -0.04 2.99 2.58 3hqiB1 LYS 115 HE3 -1.00 -0.05 0.01 -0.04 2.99 1.92 3hqiB1 ALA 116 H 0.01 0.02 -0.00 -0.55 8.40 7.87 3hqiB1 ALA 116 HA 0.18 0.39 1.06 -0.75 4.34 5.22 3hqiB1 ALA 116 HB3 0.06 -0.03 -0.03 -0.04 1.41 1.38 3hqiB1 MET 117 H 0.18 0.65 0.40 -0.55 8.47 9.15 3hqiB1 MET 117 HA -0.21 0.11 0.82 -0.75 4.52 4.49 3hqiB1 MET 117 HB2 -0.08 -0.04 0.15 -0.04 2.15 2.14 3hqiB1 MET 117 HB3 -1.36 -0.03 0.02 -0.04 2.03 0.62 3hqiB1 MET 117 HG2 -0.23 0.05 -0.01 -0.04 2.63 2.39 3hqiB1 MET 117 HG3 -0.10 0.11 -0.10 -0.04 2.56 2.43 3hqiB1 MET 117 HE3 -0.15 0.00 0.03 -0.04 2.10 1.94 3hqiB1 GLU 118 H -0.15 0.25 0.18 -0.55 8.60 8.33 3hqiB1 GLU 118 HA -0.07 0.20 1.06 -0.75 4.29 4.73 3hqiB1 GLU 118 HB2 -0.06 -0.02 -0.10 -0.04 2.09 1.87 3hqiB1 GLU 118 HB3 -0.07 -0.05 -0.00 -0.04 1.99 1.83 3hqiB1 GLU 118 HG2 -0.10 0.21 -0.20 -0.04 2.34 2.20 3hqiB1 GLU 118 HG3 -0.14 0.05 0.03 -0.04 2.34 2.23 3hqiB1 SER 119 H -0.46 0.59 0.37 -0.55 8.46 8.42 3hqiB1 SER 119 HA -0.06 0.03 0.68 -0.75 4.49 4.39 3hqiB1 SER 119 HB2 -0.16 0.02 0.20 -0.04 3.95 3.97 3hqiB1 SER 119 HB3 -1.34 -0.01 0.19 -0.04 3.93 2.73 3hqiB1 GLN 120 H 0.03 0.11 0.21 -0.55 8.47 8.27 3hqiB1 GLN 120 HA -0.04 0.13 0.50 -0.75 4.36 4.19 3hqiB1 GLN 120 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 3hqiB1 GLN 120 HB3 -0.03 0.00 0.09 -0.04 2.02 2.05 3hqiB1 GLN 120 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 3hqiB1 GLN 120 HG3 -0.02 0.04 0.04 -0.04 2.39 2.40 3hqiB1 GLN 120 HE21 0.04 -0.00 0.05 -0.04 6.97 7.01 3hqiB1 GLN 120 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 3hqiB1 ARG 121 H -0.03 0.13 -0.22 -0.55 8.46 7.79 3hqiB1 ARG 121 HA -0.09 0.14 0.48 -0.75 4.34 4.12 3hqiB1 ARG 121 HB2 -0.17 -0.05 0.14 -0.04 1.90 1.78 3hqiB1 ARG 121 HB3 -0.13 0.08 -0.18 -0.04 1.80 1.53 3hqiB1 ARG 121 HG2 -0.30 -0.14 -0.16 -0.04 1.67 1.03 3hqiB1 ARG 121 HG3 -0.61 0.17 -0.40 -0.04 1.67 0.79 3hqiB1 ARG 121 HD2 -0.28 0.04 -0.02 -0.04 3.22 2.92 3hqiB1 ARG 121 HD3 -0.20 -0.02 -0.07 -0.04 3.22 2.88 3hqiB1 ALA 122 H -0.12 0.14 0.09 -0.55 8.40 7.96 3hqiB1 ALA 122 HA 0.04 0.23 0.39 -0.75 4.34 4.23 3hqiB1 ALA 122 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.28 3hqiB1 TYR 123 H 0.22 0.66 0.34 -0.55 8.29 8.97 3hqiB1 TYR 123 HA -0.40 0.14 0.89 -0.75 4.56 4.44 3hqiB1 TYR 123 HB2 -0.52 0.05 0.12 -0.04 3.06 2.68 3hqiB1 TYR 123 HB3 -1.93 0.07 0.03 -0.04 2.98 1.10 3hqiB1 TYR 123 HD2 -1.25 0.08 0.00 -0.04 7.15 5.93 3hqiB1 TYR 123 HE2 -0.35 -0.08 0.01 -0.04 6.85 6.40 3hqiB1 ARG 124 H -0.19 0.11 0.16 -0.55 8.46 7.99 3hqiB1 ARG 124 HA 0.18 0.22 0.70 -0.75 4.34 4.68 3hqiB1 ARG 124 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 3hqiB1 ARG 124 HB3 0.16 -0.02 0.10 -0.04 1.80 1.99 3hqiB1 ARG 124 HG2 0.13 0.04 -0.15 -0.04 1.67 1.65 3hqiB1 ARG 124 HG3 0.11 0.02 -0.08 -0.04 1.67 1.67 3hqiB1 ARG 124 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3hqiB1 ARG 124 HD3 0.07 -0.00 -0.05 -0.04 3.22 3.19 3hqiB1 PHE 125 H 0.44 0.71 0.41 -0.55 8.34 9.35 3hqiB1 PHE 125 HA 0.32 0.16 0.96 -0.75 4.62 5.29 3hqiB1 PHE 125 HB2 0.24 0.05 0.08 -0.04 3.15 3.48 3hqiB1 PHE 125 HB3 0.08 0.00 -0.06 -0.04 3.06 3.04 3hqiB1 PHE 125 HD2 0.30 0.18 -0.11 -0.04 7.28 7.61 3hqiB1 PHE 125 HE2 0.30 0.12 -0.03 -0.04 7.38 7.72 3hqiB1 PHE 125 HZ 0.03 -0.05 -0.09 -0.04 7.32 7.16 3hqiB1 VAL 126 H 0.18 0.30 0.22 -0.55 8.24 8.40 3hqiB1 VAL 126 HA 0.04 0.18 0.70 -0.75 4.13 4.30 3hqiB1 VAL 126 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3hqiB1 VAL 126 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 3hqiB1 VAL 126 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 3hqiB1 GLN 127 H -0.04 0.11 0.06 -0.55 8.47 8.05 3hqiB1 GLN 127 HA -0.12 0.10 0.23 -0.75 4.36 3.82 3hqiB1 GLN 127 HB2 -0.09 -0.02 0.05 -0.04 2.15 2.04 3hqiB1 GLN 127 HB3 -0.06 -0.04 0.09 -0.04 2.02 1.97 3hqiB1 GLN 127 HG2 -0.07 -0.02 -0.18 -0.04 2.40 2.09 3hqiB1 GLN 127 HG3 -0.11 0.21 0.00 -0.04 2.39 2.45 3hqiB1 GLN 127 HE21 -0.06 -0.03 0.05 -0.04 6.97 6.88 3hqiB1 GLN 127 HE22 -0.06 -0.01 -0.00 -0.04 7.69 7.58 3hqiB1 GLY 128 H -0.10 0.59 0.31 -0.55 8.43 8.68 3hqiB1 GLY 128 HA2 -0.07 -0.01 0.37 -0.51 4.01 3.79 3hqiB1 GLY 128 HA3 -0.06 0.02 0.48 -0.51 4.01 3.93 3hqiB1 LYS 129 H -0.01 0.57 -0.24 -0.55 8.42 8.18 3hqiB1 LYS 129 HA -0.12 0.10 0.74 -0.75 4.32 4.29 3hqiB1 LYS 129 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 3hqiB1 LYS 129 HB3 0.12 -0.15 0.26 -0.04 1.79 1.98 3hqiB1 LYS 129 HG2 0.01 0.06 0.11 -0.04 1.46 1.60 3hqiB1 LYS 129 HG3 -0.32 0.06 -0.13 -0.04 1.46 1.03 3hqiB1 LYS 129 HD2 -0.37 -0.07 0.18 -0.04 1.69 1.39 3hqiB1 LYS 129 HD3 -0.17 -0.03 0.05 -0.04 1.68 1.48 3hqiB1 LYS 129 HE2 -0.22 0.02 0.06 -0.04 2.99 2.81 3hqiB1 LYS 129 HE3 -1.63 0.18 0.11 -0.04 2.99 1.60 3hqiB1 ASP 130 H -0.34 0.21 0.24 -0.55 8.40 7.97 3hqiB1 ASP 130 HA 0.27 0.32 1.04 -0.75 4.63 5.51 3hqiB1 ASP 130 HB2 0.08 -0.00 -0.15 -0.04 2.71 2.60 3hqiB1 ASP 130 HB3 -0.03 -0.00 -0.28 -0.04 2.70 2.35 3hqiB1 TRP 131 H 0.27 0.56 0.35 -0.55 7.97 8.61 3hqiB1 TRP 131 HA -0.06 0.10 0.66 -0.75 4.62 4.57 3hqiB1 TRP 131 HB2 -0.30 0.00 0.02 -0.04 3.23 2.91 3hqiB1 TRP 131 HB3 -0.30 -0.02 0.07 -0.04 3.23 2.94 3hqiB1 TRP 131 HD1 -2.29 -0.03 -0.34 -0.04 7.22 4.53 3hqiB1 TRP 131 HE1 -0.38 0.63 0.04 -0.04 10.20 10.45 3hqiB1 TRP 131 HE3 -0.27 -0.05 0.13 -0.04 7.59 7.36 3hqiB1 TRP 131 HZ2 0.01 0.01 0.07 -0.04 7.44 7.49 3hqiB1 TRP 131 HZ3 0.01 -0.03 0.06 -0.04 7.13 7.12 3hqiB1 TRP 131 HH2 0.08 -0.02 0.05 -0.04 7.19 7.25 3hqiB1 GLY 132 H 0.20 0.29 0.21 -0.55 8.43 8.58 3hqiB1 GLY 132 HA2 -0.27 0.04 0.39 -0.51 4.01 3.66 3hqiB1 GLY 132 HA3 -0.26 0.21 0.64 -0.51 4.01 4.09 3hqiB1 PHE 133 H -0.20 0.58 0.28 -0.55 8.34 8.45 3hqiB1 PHE 133 HA 0.07 0.14 0.99 -0.75 4.62 5.08 3hqiB1 PHE 133 HB2 0.23 -0.01 0.13 -0.04 3.15 3.45 3hqiB1 PHE 133 HB3 0.14 -0.00 -0.09 -0.04 3.06 3.06 3hqiB1 PHE 133 HD2 0.30 0.01 -0.02 -0.04 7.28 7.53 3hqiB1 PHE 133 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.20 3hqiB1 PHE 133 HZ -0.23 -0.06 -0.52 -0.04 7.32 6.46 3hqiB1 LYS 134 H 0.16 0.21 0.12 -0.55 8.42 8.36 3hqiB1 LYS 134 HA 0.16 0.05 0.43 -0.75 4.32 4.21 3hqiB1 LYS 134 HB2 0.19 0.04 0.09 -0.04 1.87 2.15 3hqiB1 LYS 134 HB3 0.09 0.01 0.07 -0.04 1.79 1.92 3hqiB1 LYS 134 HG2 0.10 0.01 -0.03 -0.04 1.46 1.50 3hqiB1 LYS 134 HG3 0.18 -0.03 0.04 -0.04 1.46 1.61 3hqiB1 LYS 134 HD2 0.05 0.01 -0.05 -0.04 1.69 1.67 3hqiB1 LYS 134 HD3 0.07 0.03 -0.07 -0.04 1.68 1.67 3hqiB1 LYS 134 HE2 0.10 0.01 -0.05 -0.04 2.99 3.01 3hqiB1 LYS 134 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 3hqiB1 LYS 135 H 0.08 0.07 -0.22 -0.55 8.42 7.79 3hqiB1 LYS 135 HA -0.06 0.21 0.82 -0.75 4.32 4.53 3hqiB1 LYS 135 HB2 -0.26 0.01 0.13 -0.04 1.87 1.71 3hqiB1 LYS 135 HB3 -1.17 -0.01 0.04 -0.04 1.79 0.61 3hqiB1 LYS 135 HG2 -0.45 0.07 -0.13 -0.04 1.46 0.91 3hqiB1 LYS 135 HG3 -0.15 -0.09 -0.12 -0.04 1.46 1.06 3hqiB1 LYS 135 HD2 -0.25 0.00 -0.00 -0.04 1.69 1.40 3hqiB1 LYS 135 HD3 -0.60 -0.01 -0.03 -0.04 1.68 1.00 3hqiB1 LYS 135 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3hqiB1 LYS 135 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.86 3hqiB1 PHE 136 H 0.30 0.47 -0.13 -0.55 8.34 8.43 3hqiB1 PHE 136 HA 0.07 -0.02 0.35 -0.75 4.62 4.27 3hqiB1 PHE 136 HB2 0.18 -0.05 0.16 -0.04 3.15 3.40 3hqiB1 PHE 136 HB3 0.11 0.16 0.12 -0.04 3.06 3.41 3hqiB1 PHE 136 HD2 0.09 -0.04 -0.05 -0.04 7.28 7.24 3hqiB1 PHE 136 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 3hqiB1 PHE 136 HZ 0.11 -0.00 -0.18 -0.04 7.32 7.21 3hqiB1 ILE 137 H 0.20 0.21 0.05 -0.55 8.25 8.16 3hqiB1 ILE 137 HA -0.12 0.14 0.48 -0.75 4.18 3.91 3hqiB1 ILE 137 HB -0.79 0.18 -0.16 -0.04 1.89 1.08 3hqiB1 ILE 137 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 3hqiB1 ILE 137 HG13 -0.22 -0.03 0.11 -0.04 1.21 1.04 3hqiB1 ILE 137 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.67 3hqiB1 ILE 137 HD13 0.01 0.01 -0.08 -0.04 0.88 0.79 3hqiB1 ARG 138 H -0.09 0.17 0.11 -0.55 8.46 8.09 3hqiB1 ARG 138 HA -0.52 0.22 0.75 -0.75 4.34 4.04 3hqiB1 ARG 138 HB2 -0.35 0.07 0.09 -0.04 1.90 1.66 3hqiB1 ARG 138 HB3 -0.12 -0.06 0.18 -0.04 1.80 1.77 3hqiB1 ARG 138 HG2 -0.14 -0.25 -0.06 -0.04 1.67 1.18 3hqiB1 ARG 138 HG3 -0.48 0.21 0.10 -0.04 1.67 1.46 3hqiB1 ARG 138 HD2 -0.23 0.05 0.01 -0.04 3.22 3.00 3hqiB1 ARG 138 HD3 -0.10 0.01 0.02 -0.04 3.22 3.10 3hqiB1 ARG 139 H -0.12 0.55 0.28 -0.55 8.46 8.62 3hqiB1 ARG 139 HA 0.06 0.07 0.28 -0.75 4.34 4.00 3hqiB1 ARG 139 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.93 3hqiB1 ARG 139 HB3 0.03 0.00 -0.08 -0.04 1.80 1.71 3hqiB1 ARG 139 HG2 0.13 0.01 -0.04 -0.04 1.67 1.74 3hqiB1 ARG 139 HG3 0.06 -0.03 -0.21 -0.04 1.67 1.46 3hqiB1 ARG 139 HD2 0.06 0.27 0.07 -0.04 3.22 3.58 3hqiB1 ARG 139 HD3 0.02 -0.07 0.00 -0.04 3.22 3.12 3hqiB1 GLY 140 H -0.05 0.18 -0.09 -0.55 8.43 7.92 3hqiB1 GLY 140 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 3hqiB1 GLY 140 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 3hqiB1 PHE 141 H 0.11 0.15 -0.35 -0.55 8.34 7.70 3hqiB1 PHE 141 HA -0.05 0.02 0.45 -0.75 4.62 4.29 3hqiB1 PHE 141 HB2 -0.07 -0.08 0.10 -0.04 3.15 3.07 3hqiB1 PHE 141 HB3 -0.08 0.14 0.12 -0.04 3.06 3.19 3hqiB1 PHE 141 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.09 3hqiB1 PHE 141 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 3hqiB1 PHE 141 HZ -0.04 0.02 0.00 -0.04 7.32 7.26 3hqiB1 LEU 142 H 0.10 0.45 -0.06 -0.55 8.37 8.31 3hqiB1 LEU 142 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 3hqiB1 LEU 142 HB2 0.05 -0.04 -0.06 -0.04 1.64 1.54 3hqiB1 LEU 142 HB3 0.05 0.09 0.03 -0.04 1.64 1.77 3hqiB1 LEU 142 HG -0.07 -0.01 -0.21 -0.04 1.64 1.30 3hqiB1 LEU 142 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3hqiB1 LEU 142 HD23 -0.17 -0.00 -0.13 -0.04 0.89 0.54 3hqiB1 LEU 143 H -0.01 0.59 -0.29 -0.55 8.37 8.11 3hqiB1 LEU 143 HA 0.00 0.08 0.55 -0.75 4.35 4.22 3hqiB1 LEU 143 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.65 3hqiB1 LEU 143 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 3hqiB1 LEU 143 HG 0.09 0.01 -0.15 -0.04 1.64 1.54 3hqiB1 LEU 143 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 3hqiB1 LEU 143 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 3hqiB1 ASP 144 H -0.12 0.37 -0.22 -0.55 8.40 7.88 3hqiB1 ASP 144 HA -0.08 0.02 0.57 -0.75 4.63 4.38 3hqiB1 ASP 144 HB2 -0.11 0.14 0.17 -0.04 2.71 2.87 3hqiB1 ASP 144 HB3 -0.27 0.06 0.23 -0.04 2.70 2.68 3hqiB1 GLU 145 H -0.06 0.22 0.25 -0.55 8.60 8.45 3hqiB1 GLU 145 HA -0.07 0.05 0.34 -0.75 4.29 3.86 3hqiB1 GLU 145 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 3hqiB1 GLU 145 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.03 3hqiB1 GLU 145 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 3hqiB1 GLU 145 HG3 -0.03 0.08 0.16 -0.04 2.34 2.51 3hqiB1 ALA 146 H -0.11 0.04 -0.54 -0.55 8.40 7.24 3hqiB1 ALA 146 HA -0.07 0.09 0.39 -0.75 4.34 4.01 3hqiB1 ALA 146 HB3 -0.08 0.01 0.03 -0.04 1.41 1.32 3hqiB1 ASN 147 H -0.22 0.45 -0.22 -0.55 8.53 7.99 3hqiB1 ASN 147 HA -0.15 0.12 0.63 -0.75 4.76 4.60 3hqiB1 ASN 147 HB2 -0.47 0.19 0.07 -0.04 2.88 2.64 3hqiB1 ASN 147 HB3 -0.40 -0.05 0.05 -0.04 2.79 2.34 3hqiB1 ASN 147 HD21 -0.25 -0.04 -0.08 -0.04 7.03 6.63 3hqiB1 ASN 147 HD22 -0.20 0.09 -0.14 -0.04 7.74 7.44 3hqiB1 GLY 148 H -0.11 0.19 -0.32 -0.55 8.43 7.65 3hqiB1 GLY 148 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.70 3hqiB1 GLY 148 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 3hqiB1 LEU 149 H -0.09 0.15 -0.23 -0.55 8.37 7.66 3hqiB1 LEU 149 HA -0.03 0.18 0.61 -0.75 4.35 4.36 3hqiB1 LEU 149 HB2 -0.06 0.08 -0.01 -0.04 1.64 1.61 3hqiB1 LEU 149 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 3hqiB1 LEU 149 HG -0.06 -0.00 -0.26 -0.04 1.64 1.28 3hqiB1 LEU 149 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 3hqiB1 LEU 149 HD23 0.03 0.00 -0.16 -0.04 0.89 0.73 3hqiB1 LEU 150 H -0.05 -0.02 -0.33 -0.55 8.37 7.42 3hqiB1 LEU 150 HA -0.05 0.46 0.80 -0.75 4.35 4.80 3hqiB1 LEU 150 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 3hqiB1 LEU 150 HB3 0.01 -0.18 -0.02 -0.04 1.64 1.40 3hqiB1 LEU 150 HG -0.06 0.05 -0.34 -0.04 1.64 1.25 3hqiB1 LEU 150 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.79 3hqiB1 LEU 150 HD23 -0.18 0.04 -0.26 -0.04 0.89 0.45 3hqiB1 PRO 151 HA -0.01 -0.03 0.50 -0.51 4.44 4.40 3hqiB1 PRO 151 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 3hqiB1 PRO 151 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 3hqiB1 PRO 151 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 3hqiB1 PRO 151 HG3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 3hqiB1 PRO 151 HD2 -0.04 0.40 -0.28 -0.04 3.68 3.73 3hqiB1 PRO 151 HD3 -0.03 0.25 -0.18 -0.04 3.65 3.64 3hqiB1 ASP 152 H 0.00 0.14 0.26 -0.55 8.40 8.25 3hqiB1 ASP 152 HA 0.01 0.02 0.34 -0.75 4.63 4.25 3hqiB1 ASP 152 HB2 -0.00 0.26 -0.17 -0.04 2.71 2.75 3hqiB1 ASP 152 HB3 0.00 -0.02 0.21 -0.04 2.70 2.85 3hqiB1 ASP 153 H 0.02 0.58 -0.18 -0.55 8.40 8.27 3hqiB1 ASP 153 HA 0.05 0.07 0.25 -0.75 4.63 4.25 3hqiB1 ASP 153 HB2 0.07 -0.01 -0.19 -0.04 2.71 2.54 3hqiB1 ASP 153 HB3 0.06 0.12 0.28 -0.04 2.70 3.11 3hqiB1 LYS 154 H 0.00 0.32 -0.68 -0.55 8.42 7.51 3hqiB1 LYS 154 HA 0.01 0.17 0.89 -0.75 4.32 4.63 3hqiB1 LYS 154 HB2 -0.01 0.20 0.01 -0.04 1.87 2.03 3hqiB1 LYS 154 HB3 -0.02 -0.03 -0.20 -0.04 1.79 1.50 3hqiB1 LYS 154 HG2 0.00 -0.12 -0.10 -0.04 1.46 1.20 3hqiB1 LYS 154 HG3 0.00 0.13 -0.29 -0.04 1.46 1.26 3hqiB1 LYS 154 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.62 3hqiB1 LYS 154 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 3hqiB1 LYS 154 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 3hqiB1 LYS 154 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 3hqiB1 LEU 155 H -0.07 0.51 0.20 -0.55 8.37 8.47 3hqiB1 LEU 155 HA -0.17 0.27 0.78 -0.75 4.35 4.48 3hqiB1 LEU 155 HB2 -0.61 -0.02 0.01 -0.04 1.64 0.98 3hqiB1 LEU 155 HB3 -0.36 -0.02 0.20 -0.04 1.64 1.42 3hqiB1 LEU 155 HG -0.29 -0.02 -0.30 -0.04 1.64 0.99 3hqiB1 LEU 155 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.61 3hqiB1 LEU 155 HD23 -0.81 -0.01 -0.08 -0.04 0.89 -0.05 3hqiB1 THR 156 H -0.09 0.34 0.19 -0.55 8.28 8.18 3hqiB1 THR 156 HA -0.08 0.30 1.12 -0.75 4.39 4.98 3hqiB1 THR 156 HB -0.03 -0.01 0.18 -0.04 4.32 4.42 3hqiB1 THR 156 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.95 3hqiB1 LEU 157 H -0.04 0.68 0.27 -0.55 8.37 8.73 3hqiB1 LEU 157 HA 0.09 0.23 0.88 -0.75 4.35 4.79 3hqiB1 LEU 157 HB2 0.17 -0.05 0.10 -0.04 1.64 1.83 3hqiB1 LEU 157 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 3hqiB1 LEU 157 HG -0.18 0.01 -0.05 -0.04 1.64 1.38 3hqiB1 LEU 157 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3hqiB1 LEU 157 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 3hqiB1 PHE 158 H 0.23 0.59 0.37 -0.55 8.34 8.98 3hqiB1 PHE 158 HA 0.00 0.27 1.08 -0.75 4.62 5.21 3hqiB1 PHE 158 HB2 0.02 -0.01 -0.17 -0.04 3.15 2.96 3hqiB1 PHE 158 HB3 0.06 -0.07 -0.05 -0.04 3.06 2.96 3hqiB1 PHE 158 HD2 -0.00 -0.01 -0.11 -0.04 7.28 7.11 3hqiB1 PHE 158 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.14 3hqiB1 PHE 158 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.17 3hqiB1 CYS 159 H -0.50 0.65 0.36 -0.55 8.50 8.46 3hqiB1 CYS 159 HA 0.07 0.36 1.19 -0.75 4.58 5.45 3hqiB1 CYS 159 HB2 0.23 -0.02 -0.13 -0.04 2.97 3.02 3hqiB1 CYS 159 HB3 -0.05 -0.03 0.05 -0.04 2.97 2.89 3hqiB1 GLU 160 H -0.16 0.60 0.36 -0.55 8.60 8.85 3hqiB1 GLU 160 HA -0.35 0.31 1.13 -0.75 4.29 4.62 3hqiB1 GLU 160 HB2 -0.13 -0.05 0.10 -0.04 2.09 1.97 3hqiB1 GLU 160 HB3 -0.15 0.04 0.02 -0.04 1.99 1.86 3hqiB1 GLU 160 HG2 -0.24 0.04 -0.10 -0.04 2.34 1.99 3hqiB1 GLU 160 HG3 -0.41 -0.07 -0.30 -0.04 2.34 1.52 3hqiB1 VAL 161 H -0.54 0.61 0.36 -0.55 8.24 8.12 3hqiB1 VAL 161 HA -0.34 0.30 1.12 -0.75 4.13 4.46 3hqiB1 VAL 161 HB -1.94 -0.05 -0.01 -0.04 2.12 0.09 3hqiB1 VAL 161 HG13 -0.81 0.01 -0.16 -0.04 0.97 -0.03 3hqiB1 VAL 161 HG23 -0.55 -0.01 -0.29 -0.04 0.95 0.06 3hqiB1 SER 162 H -0.20 0.62 0.25 -0.55 8.46 8.58 3hqiB1 SER 162 HA -0.08 0.30 0.95 -0.75 4.49 4.90 3hqiB1 SER 162 HB2 -0.07 -0.09 0.11 -0.04 3.95 3.86 3hqiB1 SER 162 HB3 -0.03 0.01 -0.07 -0.04 3.93 3.79 3hqiB1 VAL 163 H 0.08 0.68 0.27 -0.55 8.24 8.72 3hqiB1 VAL 163 HA 0.10 0.30 1.03 -0.75 4.13 4.81 3hqiB1 VAL 163 HB 0.20 -0.08 0.19 -0.04 2.12 2.39 3hqiB1 VAL 163 HG13 0.18 0.04 -0.08 -0.04 0.97 1.07 3hqiB1 VAL 163 HG23 0.29 -0.01 -0.06 -0.04 0.95 1.12 3hqiB1 VAL 164 H 0.08 0.39 0.25 -0.55 8.24 8.41 3hqiB1 VAL 164 HA 0.05 0.28 1.12 -0.75 4.13 4.82 3hqiB1 VAL 164 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 3hqiB1 VAL 164 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3hqiB1 VAL 164 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 3hqiB1 GLN 165 H 0.04 0.61 0.39 -0.55 8.47 8.96 3hqiB1 GLN 165 HA 0.04 0.14 0.94 -0.75 4.36 4.73 3hqiB1 GLN 165 HB2 0.04 -0.05 -0.00 -0.04 2.15 2.09 3hqiB1 GLN 165 HB3 0.04 0.13 0.07 -0.04 2.02 2.22 3hqiB1 GLN 165 HG2 0.07 0.08 -0.06 -0.04 2.40 2.45 3hqiB1 GLN 165 HG3 0.07 -0.09 -0.38 -0.04 2.39 1.95 3hqiB1 GLN 165 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 3hqiB1 GLN 165 HE22 0.09 -0.05 -0.03 -0.04 7.69 7.66 3hqiB1 ASP 166 H 0.02 0.16 0.17 -0.55 8.40 8.21 3hqiB1 ASP 166 HA 0.01 0.19 0.74 -0.75 4.63 4.82 3hqiB1 ASP 166 HB2 0.01 -0.05 0.11 -0.04 2.71 2.75 3hqiB1 ASP 166 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 3hqiB1 SER 167 H 0.01 0.49 0.08 -0.55 8.46 8.50 3hqiB1 SER 167 HA 0.01 0.03 0.33 -0.75 4.49 4.12 3hqiB1 SER 167 HB2 0.01 -0.05 -0.07 -0.04 3.95 3.81 3hqiB1 SER 167 HB3 0.01 -0.06 -0.18 -0.04 3.93 3.65 3hqiB1 VAL 168 H 0.01 0.06 -0.13 -0.55 8.24 7.62 3hqiB1 VAL 168 HA 0.01 0.14 0.28 -0.75 4.13 3.80 3hqiB1 VAL 168 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 3hqiB1 VAL 168 HG13 0.00 -0.00 0.02 -0.04 0.97 0.96 3hqiB1 VAL 168 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 3hqiB1 ASN 177 HA -0.01 0.03 0.24 -0.75 4.76 4.26 3hqiB1 ASN 177 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.78 3hqiB1 ASN 177 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 3hqiB1 ASN 177 HD21 0.01 0.03 -0.10 -0.04 7.03 6.92 3hqiB1 ASN 177 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.57 3hqiB1 MET 178 H -0.00 0.17 0.13 -0.55 8.47 8.22 3hqiB1 MET 178 HA -0.00 0.17 0.78 -0.75 4.52 4.72 3hqiB1 MET 178 HB2 0.00 -0.04 0.13 -0.04 2.15 2.21 3hqiB1 MET 178 HB3 0.00 0.00 0.03 -0.04 2.03 2.03 3hqiB1 MET 178 HG2 -0.00 -0.00 -0.09 -0.04 2.63 2.50 3hqiB1 MET 178 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 3hqiB1 MET 178 HE3 -0.00 -0.05 0.09 -0.04 2.10 2.10 3hqiB1 VAL 179 H -0.01 0.25 -0.10 -0.55 8.24 7.83 3hqiB1 VAL 179 HA -0.01 0.13 0.90 -0.75 4.13 4.40 3hqiB1 VAL 179 HB -0.01 0.04 0.08 -0.04 2.12 2.19 3hqiB1 VAL 179 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 3hqiB1 VAL 179 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 3hqiB1 LYS 180 H -0.01 0.14 0.06 -0.55 8.42 8.06 3hqiB1 LYS 180 HA -0.01 0.12 0.55 -0.75 4.32 4.23 3hqiB1 LYS 180 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.93 3hqiB1 LYS 180 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.65 3hqiB1 LYS 180 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.34 3hqiB1 LYS 180 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 3hqiB1 LYS 180 HD2 -0.00 0.03 -0.27 -0.04 1.69 1.40 3hqiB1 LYS 180 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3hqiB1 LYS 180 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3hqiB1 LYS 180 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 3hqiB1 VAL 181 H -0.02 0.22 0.15 -0.55 8.24 8.05 3hqiB1 VAL 181 HA -0.02 0.17 0.83 -0.75 4.13 4.37 3hqiB1 VAL 181 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 3hqiB1 VAL 181 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 3hqiB1 VAL 181 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.81 3hqiB1 PRO 182 HA -0.01 -0.01 0.37 -0.51 4.44 4.28 3hqiB1 PRO 182 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 3hqiB1 PRO 182 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 3hqiB1 PRO 182 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3hqiB1 PRO 182 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 3hqiB1 PRO 182 HD2 -0.02 0.06 0.17 -0.04 3.68 3.86 3hqiB1 PRO 182 HD3 -0.01 0.28 0.29 -0.04 3.65 4.16 3hqiB1 GLU 183 H -0.01 0.04 0.14 -0.55 8.60 8.22 3hqiB1 GLU 183 HA -0.02 0.12 0.49 -0.75 4.29 4.12 3hqiB1 GLU 183 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.01 3hqiB1 GLU 183 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 3hqiB1 GLU 183 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 3hqiB1 GLU 183 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 3hqiB1 CYS 184 H -0.03 0.12 0.14 -0.55 8.50 8.18 3hqiB1 CYS 184 HA -0.03 0.08 0.41 -0.75 4.58 4.30 3hqiB1 CYS 184 HB2 -0.03 0.10 0.14 -0.04 2.97 3.14 3hqiB1 CYS 184 HB3 -0.03 0.01 0.16 -0.04 2.97 3.06 3hqiB1 ARG 185 H -0.02 0.19 0.15 -0.55 8.46 8.23 3hqiB1 ARG 185 HA -0.01 0.22 0.94 -0.75 4.34 4.73 3hqiB1 ARG 185 HB2 -0.01 -0.07 0.19 -0.04 1.90 1.97 3hqiB1 ARG 185 HB3 -0.01 0.11 -0.01 -0.04 1.80 1.85 3hqiB1 ARG 185 HG2 -0.01 0.11 0.04 -0.04 1.67 1.77 3hqiB1 ARG 185 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 3hqiB1 ARG 185 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 3hqiB1 ARG 185 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 3hqiB1 LEU 186 H -0.03 0.14 -0.13 -0.55 8.37 7.81 3hqiB1 LEU 186 HA -0.03 0.09 0.43 -0.75 4.35 4.09 3hqiB1 LEU 186 HB2 -0.04 0.02 0.11 -0.04 1.64 1.69 3hqiB1 LEU 186 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.65 3hqiB1 LEU 186 HG -0.05 0.05 -0.25 -0.04 1.64 1.35 3hqiB1 LEU 186 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 3hqiB1 LEU 186 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 3hqiB1 ALA 187 H -0.03 0.13 -0.08 -0.55 8.40 7.87 3hqiB1 ALA 187 HA -0.03 0.19 0.44 -0.75 4.34 4.18 3hqiB1 ALA 187 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 3hqiB1 ASP 188 H -0.00 0.08 -0.34 -0.55 8.40 7.59 3hqiB1 ASP 188 HA 0.02 0.08 0.44 -0.75 4.63 4.43 3hqiB1 ASP 188 HB2 0.00 0.07 0.08 -0.04 2.71 2.82 3hqiB1 ASP 188 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 3hqiB1 GLU 189 H 0.00 0.47 -0.09 -0.55 8.60 8.43 3hqiB1 GLU 189 HA 0.02 0.06 0.59 -0.75 4.29 4.21 3hqiB1 GLU 189 HB2 -0.01 0.07 0.17 -0.04 2.09 2.29 3hqiB1 GLU 189 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 3hqiB1 GLU 189 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 3hqiB1 GLU 189 HG3 -0.00 0.26 0.13 -0.04 2.34 2.68 3hqiB1 LEU 190 H 0.01 0.61 0.02 -0.55 8.37 8.47 3hqiB1 LEU 190 HA 0.05 0.01 0.52 -0.75 4.35 4.17 3hqiB1 LEU 190 HB2 0.01 0.20 0.18 -0.04 1.64 1.99 3hqiB1 LEU 190 HB3 0.04 -0.01 0.11 -0.04 1.64 1.73 3hqiB1 LEU 190 HG -0.03 0.03 0.07 -0.04 1.64 1.67 3hqiB1 LEU 190 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.80 3hqiB1 LEU 190 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.77 3hqiB1 GLY 191 H 0.07 0.33 -0.40 -0.55 8.43 7.88 3hqiB1 GLY 191 HA2 0.17 0.02 0.40 -0.51 4.01 4.10 3hqiB1 GLY 191 HA3 0.09 0.08 0.28 -0.51 4.01 3.96 3hqiB1 GLY 192 H 0.06 0.39 -0.32 -0.55 8.43 8.02 3hqiB1 GLY 192 HA2 0.04 -0.00 0.38 -0.51 4.01 3.92 3hqiB1 GLY 192 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 3hqiB1 LEU 193 H 0.10 0.31 -0.49 -0.55 8.37 7.75 3hqiB1 LEU 193 HA 0.12 -0.01 0.38 -0.75 4.35 4.08 3hqiB1 LEU 193 HB2 0.09 0.06 0.19 -0.04 1.64 1.94 3hqiB1 LEU 193 HB3 0.19 0.04 0.02 -0.04 1.64 1.85 3hqiB1 LEU 193 HG -0.14 0.08 0.02 -0.04 1.64 1.56 3hqiB1 LEU 193 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.95 3hqiB1 LEU 193 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 3hqiB1 TRP 194 H 0.10 0.36 -0.31 -0.55 7.97 7.56 3hqiB1 TRP 194 HA -0.23 0.11 0.68 -0.75 4.62 4.42 3hqiB1 TRP 194 HB2 -2.21 -0.05 0.07 -0.04 3.23 0.99 3hqiB1 TRP 194 HB3 -0.71 0.13 0.17 -0.04 3.23 2.78 3hqiB1 TRP 194 HD1 -0.16 0.04 -0.07 -0.04 7.22 6.99 3hqiB1 TRP 194 HE1 -0.07 -0.01 -0.07 -0.04 10.20 10.01 3hqiB1 TRP 194 HE3 -0.24 0.01 0.08 -0.04 7.59 7.40 3hqiB1 TRP 194 HZ2 -0.06 -0.06 -0.01 -0.04 7.44 7.27 3hqiB1 TRP 194 HZ3 0.12 -0.03 -0.15 -0.04 7.13 7.03 3hqiB1 TRP 194 HH2 -0.07 -0.05 -0.08 -0.04 7.19 6.95 3hqiB1 GLU 195 H -0.00 0.54 0.06 -0.55 8.60 8.65 3hqiB1 GLU 195 HA -0.45 0.04 0.41 -0.75 4.29 3.54 3hqiB1 GLU 195 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 3hqiB1 GLU 195 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 3hqiB1 GLU 195 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 3hqiB1 GLU 195 HG3 0.20 0.10 0.06 -0.04 2.34 2.66 3hqiB1 ASN 196 H -0.08 0.32 -0.43 -0.55 8.53 7.79 3hqiB1 ASN 196 HA -0.11 0.19 0.92 -0.75 4.76 5.00 3hqiB1 ASN 196 HB2 -0.00 0.10 -0.00 -0.04 2.88 2.93 3hqiB1 ASN 196 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 3hqiB1 ASN 196 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.87 3hqiB1 ASN 196 HD22 0.01 0.12 -0.00 -0.04 7.74 7.83 3hqiB1 SER 197 H -0.15 0.22 -0.31 -0.55 8.46 7.68 3hqiB1 SER 197 HA -0.02 0.13 0.35 -0.75 4.49 4.20 3hqiB1 SER 197 HB2 -0.10 0.09 0.00 -0.04 3.95 3.90 3hqiB1 SER 197 HB3 -0.10 -0.10 0.14 -0.04 3.93 3.83 3hqiB1 ARG 198 H 0.14 0.28 -0.05 -0.55 8.46 8.28 3hqiB1 ARG 198 HA -0.02 0.12 0.78 -0.75 4.34 4.46 3hqiB1 ARG 198 HB2 0.26 -0.02 0.06 -0.04 1.90 2.16 3hqiB1 ARG 198 HB3 0.35 -0.03 -0.02 -0.04 1.80 2.06 3hqiB1 ARG 198 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 3hqiB1 ARG 198 HG3 0.05 0.02 -0.24 -0.04 1.67 1.46 3hqiB1 ARG 198 HD2 0.06 -0.00 -0.07 -0.04 3.22 3.17 3hqiB1 ARG 198 HD3 0.11 -0.01 -0.11 -0.04 3.22 3.17 3hqiB1 PHE 199 H -0.27 0.15 0.16 -0.55 8.34 7.83 3hqiB1 PHE 199 HA 0.04 0.04 0.34 -0.75 4.62 4.28 3hqiB1 PHE 199 HB2 0.16 0.14 -0.06 -0.04 3.15 3.35 3hqiB1 PHE 199 HB3 0.09 -0.02 0.18 -0.04 3.06 3.26 3hqiB1 PHE 199 HD2 0.04 -0.00 -0.17 -0.04 7.28 7.11 3hqiB1 PHE 199 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 3hqiB1 PHE 199 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 3hqiB1 THR 200 H -0.01 0.08 -0.33 -0.55 8.28 7.47 3hqiB1 THR 200 HA -0.67 0.05 0.31 -0.75 4.39 3.33 3hqiB1 THR 200 HB -0.15 -0.01 0.05 -0.04 4.32 4.17 3hqiB1 THR 200 HG23 -0.16 -0.02 -0.32 -0.04 1.22 0.68 3hqiB1 ASP 201 H -0.16 0.44 0.45 -0.55 8.40 8.58 3hqiB1 ASP 201 HA -0.03 0.22 0.88 -0.75 4.63 4.94 3hqiB1 ASP 201 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.81 3hqiB1 ASP 201 HB3 0.00 0.11 -0.06 -0.04 2.70 2.71 3hqiB1 CYS 202 H -0.06 0.30 0.33 -0.55 8.50 8.53 3hqiB1 CYS 202 HA 0.00 0.28 0.80 -0.75 4.58 4.90 3hqiB1 CYS 202 HB2 0.04 0.12 0.08 -0.04 2.97 3.17 3hqiB1 CYS 202 HB3 -0.13 -0.01 -0.16 -0.04 2.97 2.62 3hqiB1 CYS 203 H 0.08 0.84 0.42 -0.55 8.50 9.29 3hqiB1 CYS 203 HA 0.10 0.28 1.18 -0.75 4.58 5.39 3hqiB1 CYS 203 HB2 0.03 0.00 -0.07 -0.04 2.97 2.90 3hqiB1 CYS 203 HB3 0.06 0.01 0.15 -0.04 2.97 3.14 3hqiB1 LEU 204 H 0.21 0.86 0.33 -0.55 8.37 9.23 3hqiB1 LEU 204 HA 0.16 0.21 1.00 -0.75 4.35 4.97 3hqiB1 LEU 204 HB2 0.35 -0.05 0.10 -0.04 1.64 2.00 3hqiB1 LEU 204 HB3 0.19 0.02 -0.07 -0.04 1.64 1.73 3hqiB1 LEU 204 HG 0.24 -0.03 -0.29 -0.04 1.64 1.52 3hqiB1 LEU 204 HD13 0.38 -0.01 -0.17 -0.04 0.93 1.09 3hqiB1 LEU 204 HD23 0.23 0.01 -0.19 -0.04 0.89 0.90 3hqiB1 CYS 205 H 0.08 0.60 0.21 -0.55 8.50 8.84 3hqiB1 CYS 205 HA 0.07 0.38 0.87 -0.75 4.58 5.15 3hqiB1 CYS 205 HB2 0.04 0.00 -0.08 -0.04 2.97 2.89 3hqiB1 CYS 205 HB3 0.04 -0.06 0.09 -0.04 2.97 3.00 3hqiB1 VAL 206 H 0.09 0.81 0.21 -0.55 8.24 8.79 3hqiB1 VAL 206 HA -0.09 0.27 1.01 -0.75 4.13 4.57 3hqiB1 VAL 206 HB 0.06 -0.04 0.14 -0.04 2.12 2.23 3hqiB1 VAL 206 HG13 -0.16 -0.04 -0.18 -0.04 0.97 0.55 3hqiB1 VAL 206 HG23 -1.08 0.02 -0.20 -0.04 0.95 -0.34 3hqiB1 ALA 207 H -0.00 0.44 0.23 -0.55 8.40 8.53 3hqiB1 ALA 207 HA 0.01 0.03 0.37 -0.75 4.34 4.00 3hqiB1 ALA 207 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3hqiB1 GLY 208 H 0.01 0.10 -0.31 -0.55 8.43 7.69 3hqiB1 GLY 208 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 3hqiB1 GLY 208 HA3 0.00 0.17 0.64 -0.51 4.01 4.32 3hqiB1 GLN 209 H 0.03 0.48 -0.46 -0.55 8.47 7.98 3hqiB1 GLN 209 HA -0.08 0.04 0.46 -0.75 4.36 4.03 3hqiB1 GLN 209 HB2 0.13 0.16 0.15 -0.04 2.15 2.54 3hqiB1 GLN 209 HB3 -0.27 0.02 -0.08 -0.04 2.02 1.65 3hqiB1 GLN 209 HG2 -0.09 0.00 0.05 -0.04 2.40 2.32 3hqiB1 GLN 209 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 3hqiB1 GLN 209 HE21 0.11 -0.07 0.02 -0.04 6.97 6.99 3hqiB1 GLN 209 HE22 0.06 0.04 0.05 -0.04 7.69 7.81 3hqiB1 GLU 210 H -0.18 0.15 0.19 -0.55 8.60 8.21 3hqiB1 GLU 210 HA 0.01 0.17 0.81 -0.75 4.29 4.52 3hqiB1 GLU 210 HB2 -0.10 -0.02 0.14 -0.04 2.09 2.07 3hqiB1 GLU 210 HB3 -0.05 0.02 -0.09 -0.04 1.99 1.84 3hqiB1 GLU 210 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.17 3hqiB1 GLU 210 HG3 -0.03 0.07 -0.07 -0.04 2.34 2.27 3hqiB1 PHE 211 H 0.23 0.59 0.30 -0.55 8.34 8.91 3hqiB1 PHE 211 HA 0.02 0.18 0.94 -0.75 4.62 5.00 3hqiB1 PHE 211 HB2 0.28 0.05 0.13 -0.04 3.15 3.57 3hqiB1 PHE 211 HB3 0.44 0.04 -0.03 -0.04 3.06 3.47 3hqiB1 PHE 211 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 3hqiB1 PHE 211 HE2 0.09 -0.00 -0.04 -0.04 7.38 7.39 3hqiB1 PHE 211 HZ 0.15 -0.07 -0.06 -0.04 7.32 7.31 3hqiB1 GLN 212 H 0.05 0.22 0.18 -0.55 8.47 8.37 3hqiB1 GLN 212 HA 0.09 0.26 1.14 -0.75 4.36 5.10 3hqiB1 GLN 212 HB2 -0.06 0.02 0.16 -0.04 2.15 2.22 3hqiB1 GLN 212 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 3hqiB1 GLN 212 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.21 3hqiB1 GLN 212 HG3 -0.05 -0.02 -0.10 -0.04 2.39 2.17 3hqiB1 GLN 212 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 3hqiB1 GLN 212 HE22 -0.03 0.01 -0.11 -0.04 7.69 7.51 3hqiB1 ALA 213 H 0.07 0.53 0.31 -0.55 8.40 8.77 3hqiB1 ALA 213 HA 0.27 0.25 0.78 -0.75 4.34 4.90 3hqiB1 ALA 213 HB3 0.34 -0.01 -0.12 -0.04 1.41 1.58 3hqiB1 HIS 214 H 0.41 0.26 0.11 -0.55 8.41 8.64 3hqiB1 HIS 214 HA 0.03 0.10 0.97 -0.75 4.63 4.97 3hqiB1 HIS 214 HB2 0.04 -0.06 0.12 -0.04 3.26 3.33 3hqiB1 HIS 214 HB3 0.02 0.01 0.06 -0.04 3.20 3.25 3hqiB1 HIS 214 HD2 0.11 0.15 -0.02 -0.04 6.97 7.17 3hqiB1 HIS 214 HE1 0.22 0.20 -0.21 -0.04 7.75 7.92 3hqiB1 LYS 215 H -0.13 0.23 0.08 -0.55 8.42 8.04 3hqiB1 LYS 215 HA -0.29 0.08 0.34 -0.75 4.32 3.69 3hqiB1 LYS 215 HB2 -0.33 -0.00 0.13 -0.04 1.87 1.62 3hqiB1 LYS 215 HB3 -0.59 0.10 -0.06 -0.04 1.79 1.19 3hqiB1 LYS 215 HG2 -2.75 0.06 -0.03 -0.04 1.46 -1.30 3hqiB1 LYS 215 HG3 -0.94 -0.07 -0.07 -0.04 1.46 0.34 3hqiB1 LYS 215 HD2 -0.38 0.02 -0.03 -0.04 1.69 1.26 3hqiB1 LYS 215 HD3 -0.28 -0.02 -0.10 -0.04 1.68 1.23 3hqiB1 LYS 215 HE2 -0.30 -0.05 0.01 -0.04 2.99 2.61 3hqiB1 LYS 215 HE3 -0.29 0.05 -0.00 -0.04 2.99 2.71 3hqiB1 ALA 216 H -0.07 0.13 -0.06 -0.55 8.40 7.86 3hqiB1 ALA 216 HA -0.02 0.11 0.33 -0.75 4.34 4.00 3hqiB1 ALA 216 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3hqiB1 ILE 217 H -0.04 0.05 -0.32 -0.55 8.25 7.40 3hqiB1 ILE 217 HA -0.14 0.09 0.36 -0.75 4.18 3.73 3hqiB1 ILE 217 HB -0.23 0.02 0.07 -0.04 1.89 1.71 3hqiB1 ILE 217 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.29 3hqiB1 ILE 217 HG13 -0.12 -0.11 0.01 -0.04 1.21 0.95 3hqiB1 ILE 217 HG23 -0.67 0.02 -0.15 -0.04 0.93 0.09 3hqiB1 ILE 217 HD13 -0.31 0.02 0.01 -0.04 0.88 0.56 3hqiB1 LEU 218 H -0.06 0.40 -0.12 -0.55 8.37 8.04 3hqiB1 LEU 218 HA -0.12 0.05 0.37 -0.75 4.35 3.90 3hqiB1 LEU 218 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 3hqiB1 LEU 218 HB3 -0.37 -0.06 -0.06 -0.04 1.64 1.11 3hqiB1 LEU 218 HG -0.06 0.10 -0.02 -0.04 1.64 1.61 3hqiB1 LEU 218 HD13 -0.48 -0.02 -0.15 -0.04 0.93 0.24 3hqiB1 LEU 218 HD23 -0.29 -0.00 -0.07 -0.04 0.89 0.49 3hqiB1 ALA 219 H 0.11 0.71 -0.12 -0.55 8.40 8.55 3hqiB1 ALA 219 HA 0.19 0.02 0.35 -0.75 4.34 4.15 3hqiB1 ALA 219 HB3 0.18 0.01 0.00 -0.04 1.41 1.56 3hqiB1 ALA 220 H 0.01 0.54 -0.14 -0.55 8.40 8.26 3hqiB1 ALA 220 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3hqiB1 ALA 220 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.41 3hqiB1 ARG 221 H 0.01 0.20 -0.61 -0.55 8.46 7.51 3hqiB1 ARG 221 HA 0.00 0.19 1.01 -0.75 4.34 4.79 3hqiB1 ARG 221 HB2 -0.10 0.15 0.05 -0.04 1.90 1.97 3hqiB1 ARG 221 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 3hqiB1 ARG 221 HG2 -0.07 -0.10 0.12 -0.04 1.67 1.57 3hqiB1 ARG 221 HG3 -0.04 -0.04 0.17 -0.04 1.67 1.72 3hqiB1 ARG 221 HD2 -0.12 -0.07 -0.02 -0.04 3.22 2.97 3hqiB1 ARG 221 HD3 -0.18 0.10 0.06 -0.04 3.22 3.16 3hqiB1 SER 222 H 0.11 0.32 -0.06 -0.55 8.46 8.28 3hqiB1 SER 222 HA 0.11 0.30 0.94 -0.75 4.49 5.09 3hqiB1 SER 222 HB2 0.26 0.08 -0.03 -0.04 3.95 4.22 3hqiB1 SER 222 HB3 0.42 0.13 0.15 -0.04 3.93 4.59 3hqiB1 PRO 223 HA 0.05 0.12 0.48 -0.51 4.44 4.57 3hqiB1 PRO 223 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 3hqiB1 PRO 223 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3hqiB1 PRO 223 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 3hqiB1 PRO 223 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 3hqiB1 PRO 223 HD2 0.05 0.23 0.29 -0.04 3.68 4.20 3hqiB1 PRO 223 HD3 0.06 0.24 0.13 -0.04 3.65 4.04 3hqiB1 VAL 224 H 0.01 0.24 -0.19 -0.55 8.24 7.75 3hqiB1 VAL 224 HA -0.06 0.10 0.44 -0.75 4.13 3.86 3hqiB1 VAL 224 HB -0.13 -0.03 0.07 -0.04 2.12 2.00 3hqiB1 VAL 224 HG13 -0.33 0.02 -0.07 -0.04 0.97 0.55 3hqiB1 VAL 224 HG23 -0.14 0.10 0.01 -0.04 0.95 0.88 3hqiB1 PHE 225 H 0.10 0.14 -0.25 -0.55 8.34 7.78 3hqiB1 PHE 225 HA -0.13 0.03 0.40 -0.75 4.62 4.17 3hqiB1 PHE 225 HB2 0.06 0.17 0.02 -0.04 3.15 3.35 3hqiB1 PHE 225 HB3 0.05 -0.05 -0.27 -0.04 3.06 2.75 3hqiB1 PHE 225 HD2 -0.10 0.04 -0.02 -0.04 7.28 7.16 3hqiB1 PHE 225 HE2 -0.09 0.00 -0.10 -0.04 7.38 7.15 3hqiB1 PHE 225 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.12 3hqiB1 SER 226 H 0.14 0.58 -0.19 -0.55 8.46 8.44 3hqiB1 SER 226 HA 0.17 -0.04 0.41 -0.75 4.49 4.28 3hqiB1 SER 226 HB2 0.10 0.29 0.19 -0.04 3.95 4.49 3hqiB1 SER 226 HB3 0.07 0.05 0.15 -0.04 3.93 4.15 3hqiB1 ALA 227 H 0.03 0.40 -0.37 -0.55 8.40 7.91 3hqiB1 ALA 227 HA 0.06 0.04 0.41 -0.75 4.34 4.10 3hqiB1 ALA 227 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 3hqiB1 MET 228 H -0.06 0.32 -0.24 -0.55 8.47 7.95 3hqiB1 MET 228 HA 0.03 0.04 0.45 -0.75 4.52 4.29 3hqiB1 MET 228 HB2 -0.47 0.09 0.10 -0.04 2.15 1.82 3hqiB1 MET 228 HB3 -0.14 -0.04 0.03 -0.04 2.03 1.83 3hqiB1 MET 228 HG2 -0.05 -0.04 0.03 -0.04 2.63 2.53 3hqiB1 MET 228 HG3 -0.09 0.27 0.12 -0.04 2.56 2.81 3hqiB1 MET 228 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 3hqiB1 PHE 229 H -0.11 0.44 -0.18 -0.55 8.34 7.93 3hqiB1 PHE 229 HA 0.05 0.09 0.50 -0.75 4.62 4.50 3hqiB1 PHE 229 HB2 0.05 0.09 0.03 -0.04 3.15 3.27 3hqiB1 PHE 229 HB3 0.03 -0.05 0.10 -0.04 3.06 3.10 3hqiB1 PHE 229 HD2 0.06 0.05 -0.12 -0.04 7.28 7.23 3hqiB1 PHE 229 HE2 -0.01 -0.03 -0.13 -0.04 7.38 7.16 3hqiB1 PHE 229 HZ 0.00 -0.03 -0.16 -0.04 7.32 7.09 3hqiB1 GLU 230 H -0.00 0.25 -0.77 -0.55 8.60 7.53 3hqiB1 GLU 230 HA -0.08 0.10 0.74 -0.75 4.29 4.30 3hqiB1 GLU 230 HB2 -0.08 0.24 0.06 -0.04 2.09 2.26 3hqiB1 GLU 230 HB3 -0.47 0.04 0.04 -0.04 1.99 1.55 3hqiB1 GLU 230 HG2 -0.18 -0.06 0.02 -0.04 2.34 2.08 3hqiB1 GLU 230 HG3 -0.26 -0.03 0.15 -0.04 2.34 2.16 3hqiB1 HIS 231 H 0.04 0.24 -0.32 -0.55 8.41 7.82 3hqiB1 HIS 231 HA 0.04 0.15 0.59 -0.75 4.63 4.65 3hqiB1 HIS 231 HB2 0.03 0.07 0.09 -0.04 3.26 3.40 3hqiB1 HIS 231 HB3 0.03 -0.06 0.08 -0.04 3.20 3.20 3hqiB1 HIS 231 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 3hqiB1 HIS 231 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 3hqiB1 LYS 238 HA 0.06 0.00 0.32 -0.75 4.32 3.96 3hqiB1 LYS 238 HB2 0.04 0.00 0.12 -0.04 1.87 1.99 3hqiB1 LYS 238 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 3hqiB1 LYS 238 HG2 0.03 -0.00 0.06 -0.04 1.46 1.51 3hqiB1 LYS 238 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 3hqiB1 LYS 238 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 3hqiB1 LYS 238 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 3hqiB1 LYS 238 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 3hqiB1 LYS 238 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 3hqiB1 ASN 239 H 0.12 0.18 0.05 -0.55 8.53 8.33 3hqiB1 ASN 239 HA 0.09 -0.03 0.33 -0.75 4.76 4.39 3hqiB1 ASN 239 HB2 0.03 0.33 0.14 -0.04 2.88 3.34 3hqiB1 ASN 239 HB3 0.02 -0.08 0.33 -0.04 2.79 3.01 3hqiB1 ASN 239 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.95 3hqiB1 ASN 239 HD22 0.01 0.04 -0.08 -0.04 7.74 7.66 3hqiB1 ARG 240 H 0.10 0.28 -0.38 -0.55 8.46 7.90 3hqiB1 ARG 240 HA 0.10 0.25 1.03 -0.75 4.34 4.97 3hqiB1 ARG 240 HB2 0.05 0.05 -0.11 -0.04 1.90 1.85 3hqiB1 ARG 240 HB3 0.06 0.01 0.05 -0.04 1.80 1.89 3hqiB1 ARG 240 HG2 0.06 -0.06 -0.23 -0.04 1.67 1.40 3hqiB1 ARG 240 HG3 0.06 0.02 -0.03 -0.04 1.67 1.67 3hqiB1 ARG 240 HD2 0.03 0.03 -0.06 -0.04 3.22 3.19 3hqiB1 ARG 240 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.14 3hqiB1 VAL 241 H 0.15 0.65 0.29 -0.55 8.24 8.78 3hqiB1 VAL 241 HA 0.12 0.19 1.05 -0.75 4.13 4.73 3hqiB1 VAL 241 HB 0.24 -0.04 0.05 -0.04 2.12 2.33 3hqiB1 VAL 241 HG13 0.19 -0.00 -0.19 -0.04 0.97 0.93 3hqiB1 VAL 241 HG23 0.21 -0.00 -0.24 -0.04 0.95 0.89 3hqiB1 GLU 242 H 0.08 0.19 0.17 -0.55 8.60 8.49 3hqiB1 GLU 242 HA 0.05 0.18 0.79 -0.75 4.29 4.55 3hqiB1 GLU 242 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 3hqiB1 GLU 242 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 3hqiB1 GLU 242 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 3hqiB1 GLU 242 HG3 0.03 -0.01 0.02 -0.04 2.34 2.33 3hqiB1 ILE 243 H 0.02 0.71 0.37 -0.55 8.25 8.80 3hqiB1 ILE 243 HA 0.07 0.13 0.85 -0.75 4.18 4.47 3hqiB1 ILE 243 HB -0.11 0.04 0.02 -0.04 1.89 1.80 3hqiB1 ILE 243 HG12 0.19 0.07 -0.12 -0.04 1.49 1.60 3hqiB1 ILE 243 HG13 0.12 0.02 -0.68 -0.04 1.21 0.62 3hqiB1 ILE 243 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.86 3hqiB1 ILE 243 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.90 3hqiB1 ASN 244 H 0.04 0.20 0.11 -0.55 8.53 8.33 3hqiB1 ASN 244 HA 0.02 0.17 0.85 -0.75 4.76 5.05 3hqiB1 ASN 244 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 3hqiB1 ASN 244 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 3hqiB1 ASN 244 HD21 0.02 0.02 -0.15 -0.04 7.03 6.87 3hqiB1 ASN 244 HD22 0.02 0.05 -0.17 -0.04 7.74 7.59 3hqiB1 ASP 245 H 0.07 0.05 0.07 -0.55 8.40 8.04 3hqiB1 ASP 245 HA 0.04 0.24 0.82 -0.75 4.63 4.97 3hqiB1 ASP 245 HB2 0.03 0.05 0.08 -0.04 2.71 2.83 3hqiB1 ASP 245 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 3hqiB1 VAL 246 H 0.07 0.08 -0.06 -0.55 8.24 7.78 3hqiB1 VAL 246 HA 0.07 0.20 0.87 -0.75 4.13 4.53 3hqiB1 VAL 246 HB 0.16 -0.02 -0.11 -0.04 2.12 2.11 3hqiB1 VAL 246 HG13 0.13 0.06 -0.17 -0.04 0.97 0.95 3hqiB1 VAL 246 HG23 0.22 0.01 -0.26 -0.04 0.95 0.88 3hqiB1 GLU 247 H 0.06 0.13 0.07 -0.55 8.60 8.31 3hqiB1 GLU 247 HA 0.05 0.22 0.50 -0.75 4.29 4.32 3hqiB1 GLU 247 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 3hqiB1 GLU 247 HB3 0.06 -0.19 -0.03 -0.04 1.99 1.78 3hqiB1 GLU 247 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 3hqiB1 GLU 247 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 3hqiB1 PRO 248 HA 0.14 0.09 0.34 -0.51 4.44 4.50 3hqiB1 PRO 248 HB2 0.15 -0.05 0.12 -0.04 2.28 2.46 3hqiB1 PRO 248 HB3 0.30 0.09 0.07 -0.04 2.02 2.44 3hqiB1 PRO 248 HG2 0.10 0.09 0.12 -0.04 2.03 2.30 3hqiB1 PRO 248 HG3 0.12 0.22 0.09 -0.04 2.03 2.41 3hqiB1 PRO 248 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 3hqiB1 PRO 248 HD3 0.06 0.21 0.22 -0.04 3.65 4.10 3hqiB1 GLU 249 H 0.11 0.17 -0.12 -0.55 8.60 8.21 3hqiB1 GLU 249 HA 0.12 0.09 0.34 -0.75 4.29 4.09 3hqiB1 GLU 249 HB2 0.06 -0.04 0.00 -0.04 2.09 2.07 3hqiB1 GLU 249 HB3 0.06 0.06 -0.02 -0.04 1.99 2.05 3hqiB1 GLU 249 HG2 0.06 0.07 0.01 -0.04 2.34 2.44 3hqiB1 GLU 249 HG3 0.09 0.01 0.04 -0.04 2.34 2.44 3hqiB1 VAL 250 H 0.07 0.13 -0.32 -0.55 8.24 7.57 3hqiB1 VAL 250 HA 0.02 0.06 0.35 -0.75 4.13 3.81 3hqiB1 VAL 250 HB 0.06 0.06 0.02 -0.04 2.12 2.21 3hqiB1 VAL 250 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 3hqiB1 VAL 250 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 3hqiB1 PHE 251 H 0.17 0.47 -0.31 -0.55 8.34 8.11 3hqiB1 PHE 251 HA -0.12 0.01 0.35 -0.75 4.62 4.10 3hqiB1 PHE 251 HB2 -0.08 0.00 -0.16 -0.04 3.15 2.86 3hqiB1 PHE 251 HB3 -0.19 0.16 0.12 -0.04 3.06 3.11 3hqiB1 PHE 251 HD2 -0.52 0.00 -0.15 -0.04 7.28 6.57 3hqiB1 PHE 251 HE2 -0.14 0.02 -0.13 -0.04 7.38 7.08 3hqiB1 PHE 251 HZ -0.01 0.01 -0.14 -0.04 7.32 7.13 3hqiB1 LYS 252 H 0.10 0.66 -0.00 -0.55 8.42 8.62 3hqiB1 LYS 252 HA 0.04 0.03 0.30 -0.75 4.32 3.93 3hqiB1 LYS 252 HB2 0.14 0.10 0.07 -0.04 1.87 2.14 3hqiB1 LYS 252 HB3 0.26 -0.01 -0.01 -0.04 1.79 2.00 3hqiB1 LYS 252 HG2 0.27 -0.02 0.01 -0.04 1.46 1.68 3hqiB1 LYS 252 HG3 0.26 0.08 -0.05 -0.04 1.46 1.71 3hqiB1 LYS 252 HD2 0.31 0.02 -0.02 -0.04 1.69 1.96 3hqiB1 LYS 252 HD3 0.50 0.02 -0.03 -0.04 1.68 2.13 3hqiB1 LYS 252 HE2 0.17 0.00 -0.03 -0.04 2.99 3.10 3hqiB1 LYS 252 HE3 0.16 0.02 -0.03 -0.04 2.99 3.10 3hqiB1 GLU 253 H -0.03 0.30 -0.57 -0.55 8.60 7.76 3hqiB1 GLU 253 HA -0.02 0.04 0.47 -0.75 4.29 4.03 3hqiB1 GLU 253 HB2 0.00 0.09 0.02 -0.04 2.09 2.16 3hqiB1 GLU 253 HB3 -0.04 0.13 -0.01 -0.04 1.99 2.03 3hqiB1 GLU 253 HG2 -0.01 0.00 -0.22 -0.04 2.34 2.08 3hqiB1 GLU 253 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.20 3hqiB1 MET 254 H -0.20 0.48 -0.06 -0.55 8.47 8.14 3hqiB1 MET 254 HA -0.11 0.02 0.45 -0.75 4.52 4.12 3hqiB1 MET 254 HB2 -0.16 0.02 0.09 -0.04 2.15 2.05 3hqiB1 MET 254 HB3 -0.41 0.10 0.16 -0.04 2.03 1.84 3hqiB1 MET 254 HG2 -0.19 -0.01 -0.23 -0.04 2.63 2.15 3hqiB1 MET 254 HG3 -0.11 -0.04 -0.03 -0.04 2.56 2.34 3hqiB1 MET 254 HE3 -0.43 -0.01 -0.10 -0.04 2.10 1.52 3hqiB1 MET 255 H -0.62 0.66 -0.11 -0.55 8.47 7.85 3hqiB1 MET 255 HA -0.55 0.02 0.37 -0.75 4.52 3.61 3hqiB1 MET 255 HB2 -1.24 0.14 0.05 -0.04 2.15 1.06 3hqiB1 MET 255 HB3 -2.30 -0.01 -0.04 -0.04 2.03 -0.37 3hqiB1 MET 255 HG2 -1.65 0.11 -0.08 -0.04 2.63 0.97 3hqiB1 MET 255 HG3 -1.25 -0.01 -0.12 -0.04 2.56 1.14 3hqiB1 MET 255 HE3 -0.20 -0.00 -0.09 -0.04 2.10 1.77 3hqiB1 CYS 256 H -0.34 0.35 -0.36 -0.55 8.50 7.60 3hqiB1 CYS 256 HA -0.26 0.01 0.40 -0.75 4.58 3.98 3hqiB1 CYS 256 HB2 -0.01 0.09 0.15 -0.04 2.97 3.16 3hqiB1 CYS 256 HB3 -0.03 0.14 0.18 -0.04 2.97 3.22 3hqiB1 PHE 257 H 0.01 0.34 -0.35 -0.55 8.34 7.78 3hqiB1 PHE 257 HA -0.07 0.09 0.49 -0.75 4.62 4.38 3hqiB1 PHE 257 HB2 -0.08 -0.00 0.03 -0.04 3.15 3.06 3hqiB1 PHE 257 HB3 -0.12 0.21 0.19 -0.04 3.06 3.30 3hqiB1 PHE 257 HD2 -0.05 0.05 -0.30 -0.04 7.28 6.94 3hqiB1 PHE 257 HE2 -0.03 0.07 -0.07 -0.04 7.38 7.31 3hqiB1 PHE 257 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.15 3hqiB1 ILE 258 H -0.04 0.48 -0.05 -0.55 8.25 8.09 3hqiB1 ILE 258 HA -0.15 0.04 0.43 -0.75 4.18 3.74 3hqiB1 ILE 258 HB -0.16 0.03 0.16 -0.04 1.89 1.88 3hqiB1 ILE 258 HG12 0.07 0.03 0.00 -0.04 1.49 1.55 3hqiB1 ILE 258 HG13 0.03 0.16 0.02 -0.04 1.21 1.38 3hqiB1 ILE 258 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.45 3hqiB1 ILE 258 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 3hqiB1 TYR 259 H -0.00 0.51 -0.23 -0.55 8.29 8.02 3hqiB1 TYR 259 HA -0.13 0.10 0.59 -0.75 4.56 4.36 3hqiB1 TYR 259 HB2 -0.18 0.07 0.09 -0.04 3.06 3.00 3hqiB1 TYR 259 HB3 -0.03 -0.02 -0.17 -0.04 2.98 2.72 3hqiB1 TYR 259 HD2 -0.21 0.30 0.05 -0.04 7.15 7.25 3hqiB1 TYR 259 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 3hqiB1 THR 260 H -0.12 0.34 -0.13 -0.55 8.28 7.82 3hqiB1 THR 260 HA -0.07 0.20 1.07 -0.75 4.39 4.84 3hqiB1 THR 260 HB -0.01 -0.11 0.09 -0.04 4.32 4.24 3hqiB1 THR 260 HG23 0.05 0.05 -0.14 -0.04 1.22 1.14 3hqiB1 GLY 261 H -0.45 0.76 0.16 -0.55 8.43 8.35 3hqiB1 GLY 261 HA2 -0.96 0.04 0.37 -0.51 4.01 2.95 3hqiB1 GLY 261 HA3 -0.28 0.01 0.42 -0.51 4.01 3.64 3hqiB1 LYS 262 H -0.09 0.14 -0.47 -0.55 8.42 7.44 3hqiB1 LYS 262 HA 0.10 0.18 0.82 -0.75 4.32 4.67 3hqiB1 LYS 262 HB2 0.02 0.00 -0.11 -0.04 1.87 1.74 3hqiB1 LYS 262 HB3 0.04 -0.11 -0.01 -0.04 1.79 1.67 3hqiB1 LYS 262 HG2 0.02 0.01 -0.09 -0.04 1.46 1.35 3hqiB1 LYS 262 HG3 -0.02 0.20 -0.31 -0.04 1.46 1.29 3hqiB1 LYS 262 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 3hqiB1 LYS 262 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.55 3hqiB1 LYS 262 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3hqiB1 LYS 262 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3hqiB1 ALA 263 H 0.08 0.18 -0.10 -0.55 8.40 8.01 3hqiB1 ALA 263 HA 0.06 0.16 0.51 -0.75 4.34 4.32 3hqiB1 ALA 263 HB3 0.05 0.02 -0.03 -0.04 1.41 1.42 3hqiB1 PRO 264 HA 0.03 0.11 0.44 -0.51 4.44 4.51 3hqiB1 PRO 264 HB2 0.03 0.06 -0.02 -0.04 2.28 2.32 3hqiB1 PRO 264 HB3 0.03 0.06 0.08 -0.04 2.02 2.16 3hqiB1 PRO 264 HG2 0.04 -0.02 0.01 -0.04 2.03 2.02 3hqiB1 PRO 264 HG3 0.04 0.11 -0.00 -0.04 2.03 2.14 3hqiB1 PRO 264 HD2 0.04 0.17 0.04 -0.04 3.68 3.90 3hqiB1 PRO 264 HD3 0.04 0.16 -0.04 -0.04 3.65 3.76 3hqiB1 ASN 265 H 0.03 0.12 -0.35 -0.55 8.53 7.78 3hqiB1 ASN 265 HA 0.02 0.24 0.85 -0.75 4.76 5.11 3hqiB1 ASN 265 HB2 0.03 0.02 -0.04 -0.04 2.88 2.84 3hqiB1 ASN 265 HB3 0.02 -0.02 0.08 -0.04 2.79 2.84 3hqiB1 ASN 265 HD21 0.04 0.05 -0.08 -0.04 7.03 7.01 3hqiB1 ASN 265 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 3hqiB1 LEU 266 H 0.01 0.51 -0.33 -0.55 8.37 8.01 3hqiB1 LEU 266 HA -0.01 0.01 0.19 -0.75 4.35 3.79 3hqiB1 LEU 266 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 3hqiB1 LEU 266 HB3 0.00 0.05 0.03 -0.04 1.64 1.69 3hqiB1 LEU 266 HG -0.04 -0.08 -0.07 -0.04 1.64 1.41 3hqiB1 LEU 266 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 3hqiB1 LEU 266 HD23 -0.02 0.00 -0.29 -0.04 0.89 0.54 3hqiB1 ASP 267 H 0.01 0.17 -0.34 -0.55 8.40 7.69 3hqiB1 ASP 267 HA -0.00 0.06 0.36 -0.75 4.63 4.30 3hqiB1 ASP 267 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 3hqiB1 ASP 267 HB3 0.01 0.04 -0.09 -0.04 2.70 2.62 3hqiB1 LYS 268 H 0.01 0.28 -0.22 -0.55 8.42 7.93 3hqiB1 LYS 268 HA 0.00 0.16 0.65 -0.75 4.32 4.38 3hqiB1 LYS 268 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 3hqiB1 LYS 268 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 3hqiB1 LYS 268 HG2 0.01 0.14 0.06 -0.04 1.46 1.64 3hqiB1 LYS 268 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.28 3hqiB1 LYS 268 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3hqiB1 LYS 268 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3hqiB1 LYS 268 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3hqiB1 LYS 268 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hqiB1 MET 269 H -0.00 0.41 -0.54 -0.55 8.47 7.78 3hqiB1 MET 269 HA -0.00 0.09 0.56 -0.75 4.52 4.41 3hqiB1 MET 269 HB2 -0.00 -0.15 0.12 -0.04 2.15 2.08 3hqiB1 MET 269 HB3 0.01 0.12 -0.20 -0.04 2.03 1.91 3hqiB1 MET 269 HG2 0.00 0.21 -0.22 -0.04 2.63 2.58 3hqiB1 MET 269 HG3 -0.01 0.00 -0.19 -0.04 2.56 2.32 3hqiB1 MET 269 HE3 0.02 0.04 -0.19 -0.04 2.10 1.93 3hqiB1 ALA 270 H -0.01 0.30 0.01 -0.55 8.40 8.16 3hqiB1 ALA 270 HA -0.03 0.07 0.39 -0.75 4.34 4.01 3hqiB1 ALA 270 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 3hqiB1 ASP 271 H -0.02 0.14 -0.13 -0.55 8.40 7.85 3hqiB1 ASP 271 HA -0.02 0.11 0.41 -0.75 4.63 4.38 3hqiB1 ASP 271 HB2 0.01 0.05 0.00 -0.04 2.71 2.73 3hqiB1 ASP 271 HB3 -0.00 0.05 0.06 -0.04 2.70 2.76 3hqiB1 ASP 272 H -0.01 0.12 -0.19 -0.55 8.40 7.77 3hqiB1 ASP 272 HA -0.03 0.09 0.41 -0.75 4.63 4.34 3hqiB1 ASP 272 HB2 -0.00 0.07 0.09 -0.04 2.71 2.83 3hqiB1 ASP 272 HB3 0.00 -0.04 0.00 -0.04 2.70 2.62 3hqiB1 LEU 273 H -0.04 0.56 -0.20 -0.55 8.37 8.15 3hqiB1 LEU 273 HA -0.06 0.02 0.49 -0.75 4.35 4.05 3hqiB1 LEU 273 HB2 -0.05 0.13 0.05 -0.04 1.64 1.73 3hqiB1 LEU 273 HB3 -0.07 0.07 0.01 -0.04 1.64 1.61 3hqiB1 LEU 273 HG -0.13 -0.01 -0.10 -0.04 1.64 1.36 3hqiB1 LEU 273 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 3hqiB1 LEU 273 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.67 3hqiB1 LEU 274 H -0.08 0.59 -0.14 -0.55 8.37 8.19 3hqiB1 LEU 274 HA -0.10 -0.00 0.39 -0.75 4.35 3.88 3hqiB1 LEU 274 HB2 -0.06 0.04 0.11 -0.04 1.64 1.69 3hqiB1 LEU 274 HB3 -0.09 0.17 0.19 -0.04 1.64 1.87 3hqiB1 LEU 274 HG -0.08 -0.00 -0.17 -0.04 1.64 1.34 3hqiB1 LEU 274 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3hqiB1 LEU 274 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3hqiB1 ALA 275 H -0.22 0.41 -0.19 -0.55 8.40 7.85 3hqiB1 ALA 275 HA -0.89 0.07 0.43 -0.75 4.34 3.20 3hqiB1 ALA 275 HB3 -0.33 0.03 0.08 -0.04 1.41 1.15 3hqiB1 ALA 276 H -0.09 0.43 -0.22 -0.55 8.40 7.98 3hqiB1 ALA 276 HA 0.08 0.02 0.37 -0.75 4.34 4.06 3hqiB1 ALA 276 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3hqiB1 ALA 277 H -0.08 0.75 -0.17 -0.55 8.40 8.34 3hqiB1 ALA 277 HA -0.03 0.00 0.35 -0.75 4.34 3.91 3hqiB1 ALA 277 HB3 -0.13 0.03 0.00 -0.04 1.41 1.27 3hqiB1 ASP 278 H -0.09 0.51 -0.25 -0.55 8.40 8.03 3hqiB1 ASP 278 HA -0.03 -0.03 0.39 -0.75 4.63 4.21 3hqiB1 ASP 278 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 3hqiB1 ASP 278 HB3 -0.09 0.11 0.20 -0.04 2.70 2.87 3hqiB1 LYS 279 H -0.07 0.52 -0.09 -0.55 8.42 8.23 3hqiB1 LYS 279 HA -0.17 0.06 0.44 -0.75 4.32 3.89 3hqiB1 LYS 279 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 3hqiB1 LYS 279 HB3 -0.17 0.05 0.06 -0.04 1.79 1.70 3hqiB1 LYS 279 HG2 -0.98 -0.03 -0.14 -0.04 1.46 0.27 3hqiB1 LYS 279 HG3 -0.37 0.00 0.11 -0.04 1.46 1.16 3hqiB1 LYS 279 HD2 -0.11 0.03 0.01 -0.04 1.69 1.58 3hqiB1 LYS 279 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.46 3hqiB1 LYS 279 HE2 -0.22 -0.04 -0.02 -0.04 2.99 2.67 3hqiB1 LYS 279 HE3 -0.19 0.03 0.01 -0.04 2.99 2.80 3hqiB1 TYR 280 H 0.03 0.35 -0.48 -0.55 8.29 7.64 3hqiB1 TYR 280 HA -0.16 0.15 0.91 -0.75 4.56 4.70 3hqiB1 TYR 280 HB2 -0.08 0.09 0.06 -0.04 3.06 3.09 3hqiB1 TYR 280 HB3 -0.14 -0.08 0.15 -0.04 2.98 2.86 3hqiB1 TYR 280 HD2 -0.50 0.16 -0.03 -0.04 7.15 6.74 3hqiB1 TYR 280 HE2 -0.29 -0.03 -0.11 -0.04 6.85 6.38 3hqiB1 ALA 281 H -0.05 0.42 -0.35 -0.55 8.40 7.88 3hqiB1 ALA 281 HA -0.01 0.06 0.37 -0.75 4.34 4.01 3hqiB1 ALA 281 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3hqiB1 LEU 282 H 0.01 0.60 -0.15 -0.55 8.37 8.28 3hqiB1 LEU 282 HA 0.08 0.27 0.89 -0.75 4.35 4.84 3hqiB1 LEU 282 HB2 -0.07 -0.10 0.21 -0.04 1.64 1.63 3hqiB1 LEU 282 HB3 0.03 -0.09 0.18 -0.04 1.64 1.72 3hqiB1 LEU 282 HG 0.11 0.19 -0.14 -0.04 1.64 1.75 3hqiB1 LEU 282 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 3hqiB1 LEU 282 HD23 0.18 0.02 0.06 -0.04 0.89 1.10 3hqiB1 GLU 283 H 0.02 0.41 -0.30 -0.55 8.60 8.18 3hqiB1 GLU 283 HA -0.02 0.04 0.26 -0.75 4.29 3.82 3hqiB1 GLU 283 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 3hqiB1 GLU 283 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 3hqiB1 GLU 283 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3hqiB1 GLU 283 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.17 3hqiB1 ARG 284 H 0.06 0.18 -0.17 -0.55 8.46 7.98 3hqiB1 ARG 284 HA 0.02 0.08 0.51 -0.75 4.34 4.20 3hqiB1 ARG 284 HB2 0.10 0.05 0.09 -0.04 1.90 2.10 3hqiB1 ARG 284 HB3 0.28 0.02 0.10 -0.04 1.80 2.15 3hqiB1 ARG 284 HG2 0.26 0.02 -0.21 -0.04 1.67 1.70 3hqiB1 ARG 284 HG3 0.08 -0.06 0.00 -0.04 1.67 1.66 3hqiB1 ARG 284 HD2 0.07 -0.00 0.01 -0.04 3.22 3.26 3hqiB1 ARG 284 HD3 0.13 0.04 0.01 -0.04 3.22 3.36 3hqiB1 LEU 285 H -0.28 0.23 -0.06 -0.55 8.37 7.72 3hqiB1 LEU 285 HA -0.50 0.04 0.36 -0.75 4.35 3.50 3hqiB1 LEU 285 HB2 -2.44 0.03 0.07 -0.04 1.64 -0.74 3hqiB1 LEU 285 HB3 -0.61 0.16 0.14 -0.04 1.64 1.29 3hqiB1 LEU 285 HG -0.34 -0.01 -0.27 -0.04 1.64 0.98 3hqiB1 LEU 285 HD13 -0.41 -0.02 -0.04 -0.04 0.93 0.42 3hqiB1 LEU 285 HD23 -0.40 0.01 -0.03 -0.04 0.89 0.43 3hqiB1 LYS 286 H -0.15 0.49 -0.30 -0.55 8.42 7.91 3hqiB1 LYS 286 HA -0.11 0.01 0.34 -0.75 4.32 3.81 3hqiB1 LYS 286 HB2 -0.07 -0.02 -0.12 -0.04 1.87 1.62 3hqiB1 LYS 286 HB3 -0.05 0.23 0.08 -0.04 1.79 2.01 3hqiB1 LYS 286 HG2 -0.03 -0.09 -0.21 -0.04 1.46 1.09 3hqiB1 LYS 286 HG3 -0.04 0.01 0.03 -0.04 1.46 1.41 3hqiB1 LYS 286 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 3hqiB1 LYS 286 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3hqiB1 LYS 286 HE2 0.01 -0.20 0.01 -0.04 2.99 2.76 3hqiB1 LYS 286 HE3 0.02 0.11 -0.05 -0.04 2.99 3.03 3hqiB1 VAL 287 H -0.05 0.48 -0.20 -0.55 8.24 7.92 3hqiB1 VAL 287 HA -0.02 -0.04 0.50 -0.75 4.13 3.81 3hqiB1 VAL 287 HB -0.00 0.15 0.15 -0.04 2.12 2.37 3hqiB1 VAL 287 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 3hqiB1 VAL 287 HG23 -0.00 0.12 0.11 -0.04 0.95 1.14 3hqiB1 MET 288 H -0.07 0.53 -0.14 -0.55 8.47 8.25 3hqiB1 MET 288 HA -0.01 0.04 0.48 -0.75 4.52 4.28 3hqiB1 MET 288 HB2 -0.10 0.14 0.19 -0.04 2.15 2.34 3hqiB1 MET 288 HB3 -0.03 -0.07 -0.03 -0.04 2.03 1.87 3hqiB1 MET 288 HG2 0.03 -0.03 0.04 -0.04 2.63 2.62 3hqiB1 MET 288 HG3 0.02 0.06 0.01 -0.04 2.56 2.61 3hqiB1 MET 288 HE3 0.10 0.04 -0.26 -0.04 2.10 1.94 3hqiB1 CYS 289 H -0.08 0.52 -0.24 -0.55 8.50 8.16 3hqiB1 CYS 289 HA -0.04 0.02 0.49 -0.75 4.58 4.29 3hqiB1 CYS 289 HB2 -0.07 0.19 0.12 -0.04 2.97 3.18 3hqiB1 CYS 289 HB3 -0.05 -0.00 0.05 -0.04 2.97 2.92 3hqiB1 GLU 290 H -0.03 0.38 -0.21 -0.55 8.60 8.19 3hqiB1 GLU 290 HA -0.01 0.00 0.43 -0.75 4.29 3.95 3hqiB1 GLU 290 HB2 -0.01 0.21 0.24 -0.04 2.09 2.49 3hqiB1 GLU 290 HB3 -0.00 -0.08 -0.03 -0.04 1.99 1.84 3hqiB1 GLU 290 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.29 3hqiB1 GLU 290 HG3 -0.02 0.27 0.08 -0.04 2.34 2.63 3hqiB1 ASP 291 H -0.01 0.52 -0.19 -0.55 8.40 8.18 3hqiB1 ASP 291 HA 0.01 0.02 0.40 -0.75 4.63 4.31 3hqiB1 ASP 291 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 3hqiB1 ASP 291 HB3 0.01 0.14 0.13 -0.04 2.70 2.94 3hqiB1 ALA 292 H -0.01 0.32 -0.34 -0.55 8.40 7.83 3hqiB1 ALA 292 HA -0.00 0.05 0.39 -0.75 4.34 4.02 3hqiB1 ALA 292 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 3hqiB1 LEU 293 H -0.02 0.57 -0.16 -0.55 8.37 8.21 3hqiB1 LEU 293 HA -0.03 0.02 0.43 -0.75 4.35 4.01 3hqiB1 LEU 293 HB2 -0.02 0.10 0.13 -0.04 1.64 1.80 3hqiB1 LEU 293 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.47 3hqiB1 LEU 293 HG -0.02 0.16 -0.02 -0.04 1.64 1.71 3hqiB1 LEU 293 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3hqiB1 LEU 293 HD23 -0.02 -0.05 -0.07 -0.04 0.89 0.71 3hqiB1 CYS 294 H -0.02 0.61 -0.17 -0.55 8.50 8.37 3hqiB1 CYS 294 HA -0.05 -0.02 0.37 -0.75 4.58 4.12 3hqiB1 CYS 294 HB2 -0.01 -0.00 0.10 -0.04 2.97 3.01 3hqiB1 CYS 294 HB3 -0.00 0.10 0.17 -0.04 2.97 3.20 3hqiB1 SER 295 H -0.02 0.45 -0.24 -0.55 8.46 8.11 3hqiB1 SER 295 HA -0.01 0.08 0.48 -0.75 4.49 4.28 3hqiB1 SER 295 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 3hqiB1 SER 295 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 3hqiB1 ASN 296 H -0.07 0.38 -0.74 -0.55 8.53 7.56 3hqiB1 ASN 296 HA -0.05 0.15 0.86 -0.75 4.76 4.97 3hqiB1 ASN 296 HB2 -0.06 0.15 0.10 -0.04 2.88 3.03 3hqiB1 ASN 296 HB3 -0.06 -0.15 0.03 -0.04 2.79 2.57 3hqiB1 ASN 296 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.89 3hqiB1 ASN 296 HD22 -0.03 -0.08 -0.03 -0.04 7.74 7.56 3hqiB1 LEU 297 H -0.17 0.36 -0.06 -0.55 8.37 7.95 3hqiB1 LEU 297 HA -0.38 -0.14 0.35 -0.75 4.35 3.43 3hqiB1 LEU 297 HB2 -0.42 0.13 0.13 -0.04 1.64 1.43 3hqiB1 LEU 297 HB3 -1.48 -0.07 -0.02 -0.04 1.64 0.03 3hqiB1 LEU 297 HG -0.19 0.09 0.14 -0.04 1.64 1.64 3hqiB1 LEU 297 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 3hqiB1 LEU 297 HD23 -0.27 -0.04 -0.01 -0.04 0.89 0.52 3hqiB1 SER 298 H -0.43 0.12 0.27 -0.55 8.46 7.88 3hqiB1 SER 298 HA -0.01 0.21 0.61 -0.75 4.49 4.55 3hqiB1 SER 298 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 3hqiB1 SER 298 HB3 -0.07 0.32 -0.08 -0.04 3.93 4.06 3hqiB1 VAL 299 H 0.11 0.25 0.16 -0.55 8.24 8.22 3hqiB1 VAL 299 HA 0.14 0.12 0.41 -0.75 4.13 4.04 3hqiB1 VAL 299 HB 0.05 -0.05 0.15 -0.04 2.12 2.23 3hqiB1 VAL 299 HG13 0.04 0.02 -0.07 -0.04 0.97 0.93 3hqiB1 VAL 299 HG23 0.01 0.04 0.09 -0.04 0.95 1.05 3hqiB1 GLU 300 H 0.01 0.07 -0.20 -0.55 8.60 7.94 3hqiB1 GLU 300 HA 0.01 0.13 0.44 -0.75 4.29 4.12 3hqiB1 GLU 300 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 3hqiB1 GLU 300 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 3hqiB1 GLU 300 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 3hqiB1 GLU 300 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3hqiB1 ASN 301 H -0.07 0.18 -0.21 -0.55 8.53 7.89 3hqiB1 ASN 301 HA -0.03 0.25 1.13 -0.75 4.76 5.35 3hqiB1 ASN 301 HB2 -0.06 -0.05 0.09 -0.04 2.88 2.82 3hqiB1 ASN 301 HB3 -0.05 0.03 -0.06 -0.04 2.79 2.67 3hqiB1 ASN 301 HD21 -0.11 0.73 -0.05 -0.04 7.03 7.56 3hqiB1 ASN 301 HD22 -0.06 -0.07 -0.04 -0.04 7.74 7.53 3hqiB1 ALA 302 H -0.09 0.59 0.07 -0.55 8.40 8.42 3hqiB1 ALA 302 HA -0.14 0.02 0.34 -0.75 4.34 3.80 3hqiB1 ALA 302 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 3hqiB1 ALA 303 H 0.00 0.22 -0.20 -0.55 8.40 7.88 3hqiB1 ALA 303 HA 0.01 0.08 0.40 -0.75 4.34 4.08 3hqiB1 ALA 303 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3hqiB1 GLU 304 H -0.02 0.21 -0.22 -0.55 8.60 8.03 3hqiB1 GLU 304 HA -0.01 0.05 0.46 -0.75 4.29 4.04 3hqiB1 GLU 304 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 3hqiB1 GLU 304 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 3hqiB1 GLU 304 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 3hqiB1 GLU 304 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 3hqiB1 ILE 305 H -0.04 0.58 -0.08 -0.55 8.25 8.16 3hqiB1 ILE 305 HA -0.02 -0.01 0.38 -0.75 4.18 3.78 3hqiB1 ILE 305 HB -0.07 0.09 0.06 -0.04 1.89 1.93 3hqiB1 ILE 305 HG12 -0.04 -0.06 -0.03 -0.04 1.49 1.32 3hqiB1 ILE 305 HG13 -0.05 0.04 -0.02 -0.04 1.21 1.13 3hqiB1 ILE 305 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.66 3hqiB1 ILE 305 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 3hqiB1 LEU 306 H -0.01 0.48 -0.31 -0.55 8.37 7.98 3hqiB1 LEU 306 HA 0.00 0.01 0.40 -0.75 4.35 4.00 3hqiB1 LEU 306 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 3hqiB1 LEU 306 HB3 0.01 0.14 0.16 -0.04 1.64 1.90 3hqiB1 LEU 306 HG 0.01 -0.01 -0.21 -0.04 1.64 1.38 3hqiB1 LEU 306 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 3hqiB1 LEU 306 HD23 0.03 0.00 -0.06 -0.04 0.89 0.81 3hqiB1 ILE 307 H -0.01 0.50 -0.09 -0.55 8.25 8.11 3hqiB1 ILE 307 HA -0.02 0.01 0.39 -0.75 4.18 3.81 3hqiB1 ILE 307 HB -0.01 0.14 0.20 -0.04 1.89 2.18 3hqiB1 ILE 307 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 3hqiB1 ILE 307 HG13 -0.01 0.26 0.16 -0.04 1.21 1.58 3hqiB1 ILE 307 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3hqiB1 ILE 307 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 3hqiB1 LEU 308 H -0.00 0.54 -0.17 -0.55 8.37 8.18 3hqiB1 LEU 308 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 3hqiB1 LEU 308 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 3hqiB1 LEU 308 HB3 0.03 0.12 0.05 -0.04 1.64 1.79 3hqiB1 LEU 308 HG 0.14 -0.01 -0.07 -0.04 1.64 1.66 3hqiB1 LEU 308 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 3hqiB1 LEU 308 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3hqiB1 ALA 309 H 0.00 0.55 -0.25 -0.55 8.40 8.15 3hqiB1 ALA 309 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 3hqiB1 ALA 309 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 3hqiB1 ASP 310 H -0.02 0.50 -0.26 -0.55 8.40 8.07 3hqiB1 ASP 310 HA -0.02 0.00 0.50 -0.75 4.63 4.36 3hqiB1 ASP 310 HB2 -0.04 0.14 0.21 -0.04 2.71 2.98 3hqiB1 ASP 310 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 3hqiB1 LEU 311 H -0.11 0.51 -0.00 -0.55 8.37 8.22 3hqiB1 LEU 311 HA -0.16 0.03 0.37 -0.75 4.35 3.84 3hqiB1 LEU 311 HB2 -0.42 0.10 0.09 -0.04 1.64 1.37 3hqiB1 LEU 311 HB3 -0.43 -0.04 0.04 -0.04 1.64 1.18 3hqiB1 LEU 311 HG -0.11 0.14 0.08 -0.04 1.64 1.72 3hqiB1 LEU 311 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 3hqiB1 LEU 311 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.75 3hqiB1 HIS 312 H -0.11 0.29 -0.44 -0.55 8.41 7.61 3hqiB1 HIS 312 HA -0.02 0.24 0.93 -0.75 4.63 5.01 3hqiB1 HIS 312 HB2 -0.02 0.00 -0.00 -0.04 3.26 3.20 3hqiB1 HIS 312 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.21 3hqiB1 HIS 312 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.88 3hqiB1 HIS 312 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 3hqiB1 SER 313 H -0.02 0.43 -0.36 -0.55 8.46 7.97 3hqiB1 SER 313 HA 0.00 0.06 0.33 -0.75 4.49 4.13 3hqiB1 SER 313 HB2 0.00 -0.08 0.21 -0.04 3.95 4.04 3hqiB1 SER 313 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 3hqiB1 ALA 314 H 0.02 0.54 -0.16 -0.55 8.40 8.25 3hqiB1 ALA 314 HA 0.01 0.15 0.74 -0.75 4.34 4.50 3hqiB1 ALA 314 HB3 0.02 -0.01 0.10 -0.04 1.41 1.49 3hqiB1 ASP 315 H 0.01 0.42 -0.07 -0.55 8.40 8.22 3hqiB1 ASP 315 HA 0.01 0.05 0.30 -0.75 4.63 4.24 3hqiB1 ASP 315 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 3hqiB1 ASP 315 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 3hqiB1 GLN 316 H 0.01 0.13 -0.12 -0.55 8.47 7.94 3hqiB1 GLN 316 HA 0.02 0.13 0.49 -0.75 4.36 4.24 3hqiB1 GLN 316 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 3hqiB1 GLN 316 HB3 0.02 0.06 0.00 -0.04 2.02 2.06 3hqiB1 GLN 316 HG2 0.02 0.04 0.00 -0.04 2.40 2.42 3hqiB1 GLN 316 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 3hqiB1 GLN 316 HE21 0.02 0.04 0.01 -0.04 6.97 7.01 3hqiB1 GLN 316 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 3hqiB1 LEU 317 H 0.01 0.12 -0.21 -0.55 8.37 7.74 3hqiB1 LEU 317 HA 0.01 0.10 0.42 -0.75 4.35 4.11 3hqiB1 LEU 317 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 3hqiB1 LEU 317 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 3hqiB1 LEU 317 HG -0.01 0.01 -0.23 -0.04 1.64 1.38 3hqiB1 LEU 317 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.87 3hqiB1 LEU 317 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3hqiB1 LYS 318 H 0.01 0.56 -0.10 -0.55 8.42 8.33 3hqiB1 LYS 318 HA 0.01 0.02 0.36 -0.75 4.32 3.96 3hqiB1 LYS 318 HB2 0.01 0.05 -0.05 -0.04 1.87 1.83 3hqiB1 LYS 318 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 3hqiB1 LYS 318 HG2 0.02 -0.01 -0.26 -0.04 1.46 1.16 3hqiB1 LYS 318 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 3hqiB1 LYS 318 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 3hqiB1 LYS 318 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3hqiB1 LYS 318 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3hqiB1 LYS 318 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 3hqiB1 THR 319 H 0.02 0.49 -0.09 -0.55 8.28 8.16 3hqiB1 THR 319 HA 0.03 -0.01 0.36 -0.75 4.39 4.02 3hqiB1 THR 319 HB 0.03 0.09 0.15 -0.04 4.32 4.55 3hqiB1 THR 319 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 3hqiB1 GLN 320 H 0.03 0.49 -0.23 -0.55 8.47 8.21 3hqiB1 GLN 320 HA 0.06 0.02 0.41 -0.75 4.36 4.10 3hqiB1 GLN 320 HB2 0.02 0.09 0.17 -0.04 2.15 2.38 3hqiB1 GLN 320 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 3hqiB1 GLN 320 HG2 0.03 0.15 0.11 -0.04 2.40 2.65 3hqiB1 GLN 320 HG3 0.02 -0.06 0.00 -0.04 2.39 2.32 3hqiB1 GLN 320 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 3hqiB1 GLN 320 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.61 3hqiB1 ALA 321 H 0.03 0.57 -0.22 -0.55 8.40 8.24 3hqiB1 ALA 321 HA 0.06 -0.01 0.47 -0.75 4.34 4.10 3hqiB1 ALA 321 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3hqiB1 VAL 322 H 0.06 0.89 0.10 -0.55 8.24 8.73 3hqiB1 VAL 322 HA 0.07 -0.05 0.34 -0.75 4.13 3.75 3hqiB1 VAL 322 HB 0.05 0.11 0.15 -0.04 2.12 2.39 3hqiB1 VAL 322 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 3hqiB1 VAL 322 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 3hqiB1 ASP 323 H 0.09 0.73 -0.15 -0.55 8.40 8.52 3hqiB1 ASP 323 HA 0.11 -0.04 0.39 -0.75 4.63 4.34 3hqiB1 ASP 323 HB2 0.10 0.11 0.13 -0.04 2.71 3.01 3hqiB1 ASP 323 HB3 0.13 -0.05 0.02 -0.04 2.70 2.76 3hqiB1 PHE 324 H 0.23 0.56 -0.18 -0.55 8.34 8.40 3hqiB1 PHE 324 HA 0.11 0.00 0.38 -0.75 4.62 4.35 3hqiB1 PHE 324 HB2 0.00 0.11 0.15 -0.04 3.15 3.37 3hqiB1 PHE 324 HB3 0.01 0.04 0.18 -0.04 3.06 3.25 3hqiB1 PHE 324 HD2 -0.05 0.04 -0.22 -0.04 7.28 7.00 3hqiB1 PHE 324 HE2 -0.19 -0.01 -0.27 -0.04 7.38 6.87 3hqiB1 PHE 324 HZ -0.25 -0.12 -0.16 -0.04 7.32 6.75 3hqiB1 ILE 325 H 0.23 0.66 -0.14 -0.55 8.25 8.45 3hqiB1 ILE 325 HA 0.17 0.00 0.38 -0.75 4.18 3.98 3hqiB1 ILE 325 HB 0.11 0.14 0.10 -0.04 1.89 2.21 3hqiB1 ILE 325 HG12 0.14 -0.06 -0.05 -0.04 1.49 1.48 3hqiB1 ILE 325 HG13 0.21 0.05 -0.05 -0.04 1.21 1.37 3hqiB1 ILE 325 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.77 3hqiB1 ILE 325 HD13 0.06 -0.03 -0.21 -0.04 0.88 0.65 3hqiB1 ASN 326 H 0.12 0.53 -0.09 -0.55 8.53 8.54 3hqiB1 ASN 326 HA 0.06 -0.00 0.48 -0.75 4.76 4.54 3hqiB1 ASN 326 HB2 0.11 0.10 0.14 -0.04 2.88 3.19 3hqiB1 ASN 326 HB3 0.07 -0.04 0.02 -0.04 2.79 2.80 3hqiB1 ASN 326 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.92 3hqiB1 ASN 326 HD22 0.07 -0.00 -0.04 -0.04 7.74 7.72 3hqiB1 TYR 327 H 0.18 0.52 -0.12 -0.55 8.29 8.32 3hqiB1 TYR 327 HA -0.05 -0.00 0.38 -0.75 4.56 4.13 3hqiB1 TYR 327 HB2 -0.03 -0.01 0.12 -0.04 3.06 3.10 3hqiB1 TYR 327 HB3 -0.16 0.15 0.08 -0.04 2.98 3.01 3hqiB1 TYR 327 HD2 -0.31 0.01 -0.02 -0.04 7.15 6.79 3hqiB1 TYR 327 HE2 -0.14 -0.04 0.01 -0.04 6.85 6.64 3hqiB1 HIS 328 H 0.08 0.20 -1.00 -0.55 8.41 7.14 3hqiB1 HIS 328 HA -0.22 0.16 0.90 -0.75 4.63 4.72 3hqiB1 HIS 328 HB2 -0.10 0.08 0.05 -0.04 3.26 3.25 3hqiB1 HIS 328 HB3 -0.08 -0.12 0.16 -0.04 3.20 3.11 3hqiB1 HIS 328 HD2 -0.10 -0.06 0.04 -0.04 6.97 6.80 3hqiB1 HIS 328 HE1 -0.63 -0.03 -0.05 -0.04 7.75 7.00 3hqiB1 ALA 329 H -0.00 0.43 -0.11 -0.55 8.40 8.17 3hqiB1 ALA 329 HA 0.02 0.04 0.29 -0.75 4.34 3.93 3hqiB1 ALA 329 HB3 0.01 0.00 0.13 -0.04 1.41 1.51