============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 -16.426 -11.398 -36.743 -99.200 -91.000 TRP6 3 1.020 -14.477 -12.648 -37.235 -99.200 -91.000 TRP 23 1.040 -18.745 -13.355 -43.343 -99.200 -91.000 TRP6 23 1.020 -18.386 -12.786 -41.056 -99.200 -91.000 PHE 41 1.000 -11.029 -17.084 -37.977 -99.200 -91.000 HIS 65 0.900 -9.291 -9.230 -49.975 -99.200 -91.000 HIS 67 0.900 -1.248 -4.628 -55.212 -99.200 -91.000 HIS 111 0.900 4.355 -14.781 -50.551 -99.200 -91.000 PHE 147 1.000 11.227 -11.640 -51.479 -99.200 -91.000 PHE 149 1.000 9.102 -5.927 -48.686 -99.200 -91.000 PHE 153 1.000 3.913 -8.445 -55.532 -99.200 -91.000 HIS 154 0.900 0.026 -11.444 -49.919 -99.200 -91.000 PHE 169 1.000 -5.142 -15.186 -39.489 -99.200 -91.000 PHE 190 1.000 4.784 -25.684 -36.540 -99.200 -91.000 PHE 201 1.000 1.149 -26.014 -52.095 -99.200 -91.000 HIS 212 0.900 8.598 -32.170 -40.142 -99.200 -91.000 TRP 229 1.040 2.501 -35.438 -46.239 -99.200 -91.000 TRP6 229 1.020 4.042 -34.678 -44.618 -99.200 -91.000 PHE 241 1.000 15.269 -37.729 -50.705 -99.200 -91.000 PHE 246 1.000 18.750 -39.933 -54.723 -99.200 -91.000 PHE 248 1.000 23.373 -35.196 -51.278 -99.200 -91.000 HIS 294 0.900 10.678 -27.321 -64.355 -99.200 -91.000 TRP 302 1.040 11.024 -40.692 -55.507 -99.200 -91.000 TRP6 302 1.020 10.126 -38.532 -55.078 -99.200 -91.000 TRP 306 1.040 14.174 -37.184 -55.718 -99.200 -91.000 TRP6 306 1.020 14.941 -35.356 -54.407 -99.200 -91.000 TRP 329 1.040 17.466 -11.246 -57.892 -99.200 -91.000 TRP6 329 1.020 17.127 -12.862 -56.179 -99.200 -91.000 PHE 332 1.000 15.351 -6.409 -62.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpqB1 PRO 25 HA -0.49 -0.13 0.19 -0.51 4.44 3.50 2bpqB1 PRO 25 HB2 -1.64 -0.02 -0.15 -0.04 2.28 0.44 2bpqB1 PRO 25 HB3 -0.49 -0.07 -0.02 -0.04 2.02 1.40 2bpqB1 PRO 25 HG2 -0.45 0.02 -0.02 -0.04 2.03 1.54 2bpqB1 PRO 25 HG3 -0.29 0.01 -0.05 -0.04 2.03 1.66 2bpqB1 PRO 25 HD2 -0.72 0.01 0.06 -0.04 3.68 2.99 2bpqB1 PRO 25 HD3 -0.30 0.02 0.01 -0.04 3.65 3.35 2bpqB1 SER 26 H -0.55 0.15 0.16 -0.55 8.46 7.68 2bpqB1 SER 26 HA -1.02 0.25 0.59 -0.75 4.49 3.56 2bpqB1 SER 26 HB2 -0.10 -0.00 0.14 -0.04 3.95 3.95 2bpqB1 SER 26 HB3 -0.28 0.19 -0.04 -0.04 3.93 3.76 2bpqB1 TRP 27 H 0.14 0.24 0.13 -0.55 7.97 7.94 2bpqB1 TRP 27 HA 0.12 0.07 0.51 -0.75 4.62 4.57 2bpqB1 TRP 27 HB2 0.10 0.06 0.15 -0.04 3.23 3.50 2bpqB1 TRP 27 HB3 0.09 0.00 0.03 -0.04 3.23 3.31 2bpqB1 TRP 27 HD1 0.22 0.05 0.07 -0.04 7.22 7.52 2bpqB1 TRP 27 HE1 -0.05 0.13 -0.03 -0.04 10.20 10.20 2bpqB1 TRP 27 HE3 0.08 -0.09 0.04 -0.04 7.59 7.58 2bpqB1 TRP 27 HZ2 -0.25 0.08 -0.08 -0.04 7.44 7.15 2bpqB1 TRP 27 HZ3 -0.45 -0.00 -0.04 -0.04 7.13 6.60 2bpqB1 TRP 27 HH2 -0.34 0.09 -0.10 -0.04 7.19 6.80 2bpqB1 PRO 28 HA 0.12 0.09 0.48 -0.51 4.44 4.62 2bpqB1 PRO 28 HB2 0.02 0.03 -0.00 -0.04 2.28 2.28 2bpqB1 PRO 28 HB3 0.05 0.09 0.04 -0.04 2.02 2.16 2bpqB1 PRO 28 HG2 0.06 0.11 0.04 -0.04 2.03 2.20 2bpqB1 PRO 28 HG3 0.11 0.08 0.05 -0.04 2.03 2.22 2bpqB1 PRO 28 HD2 0.06 0.05 0.02 -0.04 3.68 3.76 2bpqB1 PRO 28 HD3 0.26 0.10 0.15 -0.04 3.65 4.12 2bpqB1 GLN 29 H -0.04 0.12 -0.25 -0.55 8.47 7.75 2bpqB1 GLN 29 HA -0.02 0.10 0.40 -0.75 4.36 4.09 2bpqB1 GLN 29 HB2 -0.11 0.02 0.07 -0.04 2.15 2.10 2bpqB1 GLN 29 HB3 -0.17 -0.02 0.13 -0.04 2.02 1.91 2bpqB1 GLN 29 HG2 -0.08 0.01 -0.18 -0.04 2.40 2.11 2bpqB1 GLN 29 HG3 -0.07 0.04 0.02 -0.04 2.39 2.34 2bpqB1 GLN 29 HE21 -0.14 0.07 -0.02 -0.04 6.97 6.84 2bpqB1 GLN 29 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 2bpqB1 ILE 30 H -0.02 0.41 -0.18 -0.55 8.25 7.92 2bpqB1 ILE 30 HA 0.04 0.03 0.43 -0.75 4.18 3.93 2bpqB1 ILE 30 HB 0.09 0.05 0.16 -0.04 1.89 2.15 2bpqB1 ILE 30 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.29 2bpqB1 ILE 30 HG13 -0.21 0.04 0.07 -0.04 1.21 1.06 2bpqB1 ILE 30 HG23 0.21 -0.01 -0.16 -0.04 0.93 0.94 2bpqB1 ILE 30 HD13 -0.25 0.00 -0.11 -0.04 0.88 0.48 2bpqB1 LEU 31 H 0.22 0.77 0.11 -0.55 8.37 8.92 2bpqB1 LEU 31 HA 0.20 0.04 0.43 -0.75 4.35 4.26 2bpqB1 LEU 31 HB2 0.17 0.04 0.10 -0.04 1.64 1.91 2bpqB1 LEU 31 HB3 0.13 -0.01 0.03 -0.04 1.64 1.76 2bpqB1 LEU 31 HG 0.47 0.04 0.10 -0.04 1.64 2.21 2bpqB1 LEU 31 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 2bpqB1 LEU 31 HD23 0.33 0.00 -0.10 -0.04 0.89 1.09 2bpqB1 GLY 32 H 0.08 0.61 -0.20 -0.55 8.43 8.38 2bpqB1 GLY 32 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 2bpqB1 GLY 32 HA3 0.04 0.11 0.28 -0.51 4.01 3.93 2bpqB1 ARG 33 H 0.05 0.42 -0.27 -0.55 8.46 8.10 2bpqB1 ARG 33 HA 0.02 0.04 0.46 -0.75 4.34 4.10 2bpqB1 ARG 33 HB2 0.02 0.15 0.17 -0.04 1.90 2.20 2bpqB1 ARG 33 HB3 0.05 0.04 0.02 -0.04 1.80 1.87 2bpqB1 ARG 33 HG2 0.02 0.00 -0.14 -0.04 1.67 1.50 2bpqB1 ARG 33 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 2bpqB1 ARG 33 HD2 0.02 -0.14 -0.00 -0.04 3.22 3.06 2bpqB1 ARG 33 HD3 0.01 0.56 0.04 -0.04 3.22 3.79 2bpqB1 LEU 34 H 0.08 0.47 -0.15 -0.55 8.37 8.22 2bpqB1 LEU 34 HA 0.03 0.16 0.50 -0.75 4.35 4.29 2bpqB1 LEU 34 HB2 0.10 0.07 0.18 -0.04 1.64 1.96 2bpqB1 LEU 34 HB3 0.05 -0.02 0.02 -0.04 1.64 1.64 2bpqB1 LEU 34 HG 0.13 0.09 0.00 -0.04 1.64 1.83 2bpqB1 LEU 34 HD13 0.23 -0.04 -0.09 -0.04 0.93 0.99 2bpqB1 LEU 34 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 2bpqB1 THR 35 H 0.05 0.56 -0.09 -0.55 8.28 8.25 2bpqB1 THR 35 HA 0.02 0.00 0.42 -0.75 4.39 4.07 2bpqB1 THR 35 HB 0.03 0.00 0.16 -0.04 4.32 4.48 2bpqB1 THR 35 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 2bpqB1 ASP 36 H 0.02 0.37 -0.44 -0.55 8.40 7.80 2bpqB1 ASP 36 HA 0.01 0.05 0.54 -0.75 4.63 4.48 2bpqB1 ASP 36 HB2 0.01 0.13 0.15 -0.04 2.71 2.97 2bpqB1 ASP 36 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 2bpqB1 ASN 37 H 0.01 0.36 -0.64 -0.55 8.53 7.71 2bpqB1 ASN 37 HA 0.00 0.08 0.32 -0.75 4.76 4.40 2bpqB1 ASN 37 HB2 0.00 0.15 0.06 -0.04 2.88 3.06 2bpqB1 ASN 37 HB3 -0.00 -0.09 0.20 -0.04 2.79 2.86 2bpqB1 ASN 37 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2bpqB1 ASN 37 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 2bpqB1 ARG 38 H 0.01 0.43 -0.06 -0.55 8.46 8.30 2bpqB1 ARG 38 HA 0.00 0.11 0.82 -0.75 4.34 4.52 2bpqB1 ARG 38 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 2bpqB1 ARG 38 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 2bpqB1 ARG 38 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2bpqB1 ARG 38 HG3 0.01 0.14 -0.34 -0.04 1.67 1.43 2bpqB1 ARG 38 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2bpqB1 ARG 38 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2bpqB1 ASP 39 H 0.00 0.08 0.09 -0.55 8.40 8.02 2bpqB1 ASP 39 HA 0.01 0.12 0.67 -0.75 4.63 4.68 2bpqB1 ASP 39 HB2 0.00 -0.00 0.04 -0.04 2.71 2.71 2bpqB1 ASP 39 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 2bpqB1 LEU 40 H 0.03 0.05 0.06 -0.55 8.37 7.97 2bpqB1 LEU 40 HA 0.03 0.11 0.50 -0.75 4.35 4.25 2bpqB1 LEU 40 HB2 0.06 -0.08 0.01 -0.04 1.64 1.59 2bpqB1 LEU 40 HB3 0.06 -0.02 0.06 -0.04 1.64 1.70 2bpqB1 LEU 40 HG 0.09 0.03 0.02 -0.04 1.64 1.73 2bpqB1 LEU 40 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.05 2bpqB1 LEU 40 HD23 0.13 0.02 -0.09 -0.04 0.89 0.90 2bpqB1 ALA 41 H 0.00 0.10 0.12 -0.55 8.40 8.08 2bpqB1 ALA 41 HA -0.00 0.11 0.57 -0.75 4.34 4.26 2bpqB1 ALA 41 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 2bpqB1 ARG 42 H -0.01 0.16 0.12 -0.55 8.46 8.18 2bpqB1 ARG 42 HA 0.01 -0.02 0.45 -0.75 4.34 4.02 2bpqB1 ARG 42 HB2 -0.00 0.03 0.14 -0.04 1.90 2.02 2bpqB1 ARG 42 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 2bpqB1 ARG 42 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 2bpqB1 ARG 42 HG3 0.00 -0.04 0.06 -0.04 1.67 1.66 2bpqB1 ARG 42 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2bpqB1 ARG 42 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.23 2bpqB1 GLY 43 H 0.02 0.12 0.14 -0.55 8.43 8.15 2bpqB1 GLY 43 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 2bpqB1 GLY 43 HA3 0.00 0.23 0.54 -0.51 4.01 4.28 2bpqB1 GLN 44 H 0.01 0.53 -0.32 -0.55 8.47 8.15 2bpqB1 GLN 44 HA -0.02 0.11 0.33 -0.75 4.36 4.03 2bpqB1 GLN 44 HB2 0.03 0.09 0.10 -0.04 2.15 2.32 2bpqB1 GLN 44 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 2bpqB1 GLN 44 HG2 -0.14 -0.03 -0.03 -0.04 2.40 2.15 2bpqB1 GLN 44 HG3 -0.06 0.12 -0.11 -0.04 2.39 2.30 2bpqB1 GLN 44 HE21 -0.06 0.08 -0.08 -0.04 6.97 6.88 2bpqB1 GLN 44 HE22 -0.12 -0.01 -0.05 -0.04 7.69 7.46 2bpqB1 ALA 45 H 0.09 0.13 -0.05 -0.55 8.40 8.03 2bpqB1 ALA 45 HA 0.28 0.08 0.43 -0.75 4.34 4.38 2bpqB1 ALA 45 HB3 0.15 0.02 0.06 -0.04 1.41 1.60 2bpqB1 ALA 46 H 0.06 -0.00 -0.36 -0.55 8.40 7.56 2bpqB1 ALA 46 HA 0.03 0.15 0.27 -0.75 4.34 4.04 2bpqB1 ALA 46 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 2bpqB1 TRP 47 H 0.15 0.44 -0.21 -0.55 7.97 7.81 2bpqB1 TRP 47 HA -0.13 0.08 0.38 -0.75 4.62 4.19 2bpqB1 TRP 47 HB2 -0.14 0.07 0.09 -0.04 3.23 3.21 2bpqB1 TRP 47 HB3 -0.24 -0.01 0.12 -0.04 3.23 3.06 2bpqB1 TRP 47 HD1 -0.11 0.02 -0.01 -0.04 7.22 7.07 2bpqB1 TRP 47 HE1 -0.12 0.02 -0.02 -0.04 10.20 10.04 2bpqB1 TRP 47 HE3 -0.75 0.03 -0.29 -0.04 7.59 6.54 2bpqB1 TRP 47 HZ2 -0.17 0.03 -0.01 -0.04 7.44 7.25 2bpqB1 TRP 47 HZ3 -2.19 -0.08 -0.25 -0.04 7.13 4.58 2bpqB1 TRP 47 HH2 -0.63 -0.11 -0.03 -0.04 7.19 6.38 2bpqB1 ALA 48 H -0.01 0.57 -0.09 -0.55 8.40 8.32 2bpqB1 ALA 48 HA -1.01 -0.03 0.35 -0.75 4.34 2.89 2bpqB1 ALA 48 HB3 -0.86 -0.00 0.04 -0.04 1.41 0.55 2bpqB1 MET 49 H -0.09 0.62 -0.19 -0.55 8.47 8.27 2bpqB1 MET 49 HA -0.04 -0.03 0.32 -0.75 4.52 4.02 2bpqB1 MET 49 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 2bpqB1 MET 49 HB3 -0.03 0.10 0.07 -0.04 2.03 2.13 2bpqB1 MET 49 HG2 -0.06 0.14 0.06 -0.04 2.63 2.72 2bpqB1 MET 49 HG3 -0.12 0.04 -0.10 -0.04 2.56 2.34 2bpqB1 MET 49 HE3 0.04 -0.03 -0.05 -0.04 2.10 2.02 2bpqB1 ASP 50 H -0.18 0.56 -0.20 -0.55 8.40 8.02 2bpqB1 ASP 50 HA -0.10 0.09 0.37 -0.75 4.63 4.24 2bpqB1 ASP 50 HB2 -0.06 0.05 0.09 -0.04 2.71 2.75 2bpqB1 ASP 50 HB3 -0.26 0.01 0.11 -0.04 2.70 2.52 2bpqB1 GLN 51 H -0.60 0.61 -0.11 -0.55 8.47 7.83 2bpqB1 GLN 51 HA -0.33 0.03 0.42 -0.75 4.36 3.73 2bpqB1 GLN 51 HB2 -0.46 0.11 0.07 -0.04 2.15 1.83 2bpqB1 GLN 51 HB3 -0.18 -0.10 -0.17 -0.04 2.02 1.53 2bpqB1 GLN 51 HG2 -2.05 0.26 0.00 -0.04 2.40 0.57 2bpqB1 GLN 51 HG3 -2.49 -0.13 -0.09 -0.04 2.39 -0.36 2bpqB1 GLN 51 HE21 -0.21 0.00 -0.04 -0.04 6.97 6.68 2bpqB1 GLN 51 HE22 -1.04 0.02 -0.05 -0.04 7.69 6.59 2bpqB1 ILE 52 H -0.11 0.51 -0.22 -0.55 8.25 7.88 2bpqB1 ILE 52 HA -0.01 -0.10 0.49 -0.75 4.18 3.81 2bpqB1 ILE 52 HB -0.06 0.19 0.16 -0.04 1.89 2.14 2bpqB1 ILE 52 HG12 0.14 -0.14 -0.02 -0.04 1.49 1.43 2bpqB1 ILE 52 HG13 0.24 0.17 0.03 -0.04 1.21 1.60 2bpqB1 ILE 52 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.79 2bpqB1 ILE 52 HD13 0.41 -0.03 -0.09 -0.04 0.88 1.13 2bpqB1 MET 53 H -0.21 0.49 -0.07 -0.55 8.47 8.14 2bpqB1 MET 53 HA -0.22 0.19 0.30 -0.75 4.52 4.03 2bpqB1 MET 53 HB2 -0.59 0.01 0.10 -0.04 2.15 1.63 2bpqB1 MET 53 HB3 -0.83 0.03 0.04 -0.04 2.03 1.24 2bpqB1 MET 53 HG2 -0.23 -0.06 0.03 -0.04 2.63 2.33 2bpqB1 MET 53 HG3 -0.21 -0.07 -0.17 -0.04 2.56 2.07 2bpqB1 MET 53 HE3 -0.19 -0.01 -0.09 -0.04 2.10 1.76 2bpqB1 THR 54 H -0.19 0.29 -0.32 -0.55 8.28 7.51 2bpqB1 THR 54 HA -0.11 0.18 0.70 -0.75 4.39 4.41 2bpqB1 THR 54 HB -0.05 -0.07 0.14 -0.04 4.32 4.30 2bpqB1 THR 54 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 2bpqB1 GLY 55 H -0.10 0.40 -0.39 -0.55 8.43 7.80 2bpqB1 GLY 55 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 2bpqB1 GLY 55 HA3 -0.04 0.06 0.45 -0.51 4.01 3.97 2bpqB1 ASN 56 H -0.06 0.49 -0.01 -0.55 8.53 8.40 2bpqB1 ASN 56 HA -0.01 0.12 0.53 -0.75 4.76 4.65 2bpqB1 ASN 56 HB2 -0.09 0.06 0.09 -0.04 2.88 2.90 2bpqB1 ASN 56 HB3 -0.01 -0.12 0.09 -0.04 2.79 2.70 2bpqB1 ASN 56 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 2bpqB1 ASN 56 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.55 2bpqB1 ALA 57 H -0.01 0.24 -0.14 -0.55 8.40 7.94 2bpqB1 ALA 57 HA 0.04 0.04 0.74 -0.75 4.34 4.41 2bpqB1 ALA 57 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.25 2bpqB1 ARG 58 H -0.21 0.01 0.15 -0.55 8.46 7.86 2bpqB1 ARG 58 HA -0.07 0.31 0.63 -0.75 4.34 4.46 2bpqB1 PRO 59 HA -0.05 0.07 0.46 -0.51 4.44 4.41 2bpqB1 PRO 59 HB2 -0.05 -0.02 0.10 -0.04 2.28 2.28 2bpqB1 PRO 59 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 2bpqB1 PRO 59 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 2bpqB1 PRO 59 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 2bpqB1 PRO 59 HD2 -0.05 0.08 0.23 -0.04 3.68 3.89 2bpqB1 PRO 59 HD3 -0.04 0.29 0.22 -0.04 3.65 4.07 2bpqB1 ALA 60 H -0.09 0.15 -0.18 -0.55 8.40 7.73 2bpqB1 ALA 60 HA -0.08 0.09 0.37 -0.75 4.34 3.97 2bpqB1 ALA 60 HB3 -0.09 0.02 0.03 -0.04 1.41 1.34 2bpqB1 GLN 61 H -0.28 0.12 -0.18 -0.55 8.47 7.58 2bpqB1 GLN 61 HA -0.47 0.04 0.53 -0.75 4.36 3.70 2bpqB1 GLN 61 HB2 -0.74 0.08 0.16 -0.04 2.15 1.61 2bpqB1 GLN 61 HB3 -2.22 0.02 0.02 -0.04 2.02 -0.20 2bpqB1 GLN 61 HG2 -0.75 -0.00 0.04 -0.04 2.40 1.65 2bpqB1 GLN 61 HG3 -0.40 -0.06 0.05 -0.04 2.39 1.93 2bpqB1 GLN 61 HE21 0.03 0.09 0.06 -0.04 6.97 7.11 2bpqB1 GLN 61 HE22 -0.13 -0.03 0.03 -0.04 7.69 7.53 2bpqB1 ILE 62 H -0.24 0.59 -0.09 -0.55 8.25 7.96 2bpqB1 ILE 62 HA 0.05 0.04 0.38 -0.75 4.18 3.89 2bpqB1 ILE 62 HB -0.02 0.05 0.10 -0.04 1.89 1.98 2bpqB1 ILE 62 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.40 2bpqB1 ILE 62 HG13 -0.11 0.11 -0.22 -0.04 1.21 0.94 2bpqB1 ILE 62 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.93 2bpqB1 ILE 62 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.78 2bpqB1 ALA 63 H -0.06 0.64 -0.13 -0.55 8.40 8.30 2bpqB1 ALA 63 HA -0.03 0.00 0.25 -0.75 4.34 3.81 2bpqB1 ALA 63 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2bpqB1 ALA 64 H -0.06 0.64 -0.03 -0.55 8.40 8.40 2bpqB1 ALA 64 HA -0.02 0.02 0.45 -0.75 4.34 4.04 2bpqB1 ALA 64 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 2bpqB1 PHE 65 H 0.14 0.57 -0.22 -0.55 8.34 8.28 2bpqB1 PHE 65 HA 0.11 -0.01 0.37 -0.75 4.62 4.33 2bpqB1 PHE 65 HB2 0.35 -0.03 0.09 -0.04 3.15 3.52 2bpqB1 PHE 65 HB3 0.18 0.13 0.13 -0.04 3.06 3.47 2bpqB1 PHE 65 HD2 0.39 0.02 -0.10 -0.04 7.28 7.56 2bpqB1 PHE 65 HE2 0.25 0.00 -0.10 -0.04 7.38 7.49 2bpqB1 PHE 65 HZ 0.15 -0.06 -0.02 -0.04 7.32 7.35 2bpqB1 ALA 66 H 0.03 0.73 -0.01 -0.55 8.40 8.61 2bpqB1 ALA 66 HA -0.76 -0.04 0.42 -0.75 4.34 3.20 2bpqB1 ALA 66 HB3 -0.35 0.00 0.05 -0.04 1.41 1.07 2bpqB1 VAL 67 H -0.13 0.68 -0.13 -0.55 8.24 8.11 2bpqB1 VAL 67 HA -0.15 0.02 0.45 -0.75 4.13 3.70 2bpqB1 VAL 67 HB -0.07 0.07 0.14 -0.04 2.12 2.23 2bpqB1 VAL 67 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 2bpqB1 VAL 67 HG23 -0.08 0.01 0.00 -0.04 0.95 0.85 2bpqB1 ALA 68 H -0.10 0.64 -0.02 -0.55 8.40 8.37 2bpqB1 ALA 68 HA -0.07 0.01 0.47 -0.75 4.34 4.00 2bpqB1 ALA 68 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 2bpqB1 MET 69 H -0.35 0.62 -0.21 -0.55 8.47 7.99 2bpqB1 MET 69 HA -0.20 0.04 0.41 -0.75 4.52 4.02 2bpqB1 MET 69 HB2 -0.53 0.07 0.08 -0.04 2.15 1.72 2bpqB1 MET 69 HB3 -0.28 -0.08 0.06 -0.04 2.03 1.69 2bpqB1 MET 69 HG2 -0.98 0.16 0.03 -0.04 2.63 1.80 2bpqB1 MET 69 HG3 -1.08 -0.07 -0.04 -0.04 2.56 1.32 2bpqB1 MET 69 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.99 2bpqB1 THR 70 H -0.22 0.32 -0.42 -0.55 8.28 7.41 2bpqB1 THR 70 HA -0.18 0.02 0.70 -0.75 4.39 4.18 2bpqB1 THR 70 HB -0.16 0.19 0.17 -0.04 4.32 4.48 2bpqB1 THR 70 HG23 -0.16 0.02 -0.01 -0.04 1.22 1.02 2bpqB1 MET 71 H -0.13 0.36 -0.03 -0.55 8.47 8.13 2bpqB1 MET 71 HA -0.09 0.04 0.57 -0.75 4.52 4.29 2bpqB1 MET 71 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 2bpqB1 MET 71 HB3 -0.05 -0.07 -0.00 -0.04 2.03 1.87 2bpqB1 MET 71 HG2 -0.06 -0.04 0.01 -0.04 2.63 2.49 2bpqB1 MET 71 HG3 -0.08 0.08 0.01 -0.04 2.56 2.53 2bpqB1 MET 71 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 2bpqB1 LYS 72 H -0.09 0.36 -0.07 -0.55 8.42 8.05 2bpqB1 LYS 72 HA -0.05 0.00 0.46 -0.75 4.32 3.98 2bpqB1 LYS 72 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 2bpqB1 LYS 72 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 2bpqB1 LYS 72 HG2 -0.03 0.17 -0.11 -0.04 1.46 1.45 2bpqB1 LYS 72 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2bpqB1 LYS 72 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 2bpqB1 LYS 72 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2bpqB1 LYS 72 HE2 -0.00 -0.17 0.01 -0.04 2.99 2.79 2bpqB1 LYS 72 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.88 2bpqB1 ALA 73 H -0.04 0.05 0.11 -0.55 8.40 7.98 2bpqB1 ALA 73 HA -0.06 0.07 0.40 -0.75 4.34 4.00 2bpqB1 ALA 73 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2bpqB1 PRO 74 HA -0.05 0.10 0.49 -0.51 4.44 4.46 2bpqB1 PRO 74 HB2 -0.06 -0.04 -0.08 -0.04 2.28 2.06 2bpqB1 PRO 74 HB3 -0.07 0.10 0.07 -0.04 2.02 2.08 2bpqB1 PRO 74 HG2 -0.07 0.02 -0.15 -0.04 2.03 1.79 2bpqB1 PRO 74 HG3 -0.08 -0.04 -0.09 -0.04 2.03 1.78 2bpqB1 PRO 74 HD2 -0.06 -0.00 0.15 -0.04 3.68 3.72 2bpqB1 PRO 74 HD3 -0.09 0.25 0.14 -0.04 3.65 3.91 2bpqB1 THR 75 H -0.03 0.14 0.21 -0.55 8.28 8.04 2bpqB1 THR 75 HA -0.03 0.27 0.79 -0.75 4.39 4.67 2bpqB1 THR 75 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 2bpqB1 THR 75 HG23 -0.01 0.08 -0.13 -0.04 1.22 1.11 2bpqB1 ALA 76 H -0.02 0.24 0.12 -0.55 8.40 8.19 2bpqB1 ALA 76 HA -0.04 0.13 0.43 -0.75 4.34 4.10 2bpqB1 ALA 76 HB3 -0.03 0.05 0.04 -0.04 1.41 1.44 2bpqB1 ASP 77 H -0.01 0.09 -0.10 -0.55 8.40 7.84 2bpqB1 ASP 77 HA -0.01 0.18 0.38 -0.75 4.63 4.43 2bpqB1 ASP 77 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 2bpqB1 ASP 77 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.65 2bpqB1 GLU 78 H 0.00 0.07 -0.28 -0.55 8.60 7.85 2bpqB1 GLU 78 HA 0.04 -0.02 0.30 -0.75 4.29 3.86 2bpqB1 GLU 78 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2bpqB1 GLU 78 HB3 0.05 0.06 0.00 -0.04 1.99 2.05 2bpqB1 GLU 78 HG2 0.06 -0.06 -0.00 -0.04 2.34 2.29 2bpqB1 GLU 78 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 2bpqB1 VAL 79 H -0.01 0.49 0.01 -0.55 8.24 8.19 2bpqB1 VAL 79 HA 0.01 0.03 0.49 -0.75 4.13 3.90 2bpqB1 VAL 79 HB -0.05 0.05 0.04 -0.04 2.12 2.12 2bpqB1 VAL 79 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 2bpqB1 VAL 79 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2bpqB1 GLY 80 H -0.03 0.64 -0.19 -0.55 8.43 8.30 2bpqB1 GLY 80 HA2 -0.06 0.07 0.43 -0.51 4.01 3.94 2bpqB1 GLY 80 HA3 -0.03 0.10 0.26 -0.51 4.01 3.83 2bpqB1 GLU 81 H 0.01 0.36 -0.26 -0.55 8.60 8.16 2bpqB1 GLU 81 HA 0.01 0.08 0.47 -0.75 4.29 4.10 2bpqB1 GLU 81 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 2bpqB1 GLU 81 HB3 0.04 -0.15 -0.06 -0.04 1.99 1.78 2bpqB1 GLU 81 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 2bpqB1 GLU 81 HG3 0.02 0.36 0.10 -0.04 2.34 2.78 2bpqB1 LEU 82 H 0.05 0.64 -0.02 -0.55 8.37 8.49 2bpqB1 LEU 82 HA 0.05 0.00 0.30 -0.75 4.35 3.95 2bpqB1 LEU 82 HB2 0.06 0.09 0.13 -0.04 1.64 1.87 2bpqB1 LEU 82 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 2bpqB1 LEU 82 HG 0.13 0.12 -0.04 -0.04 1.64 1.80 2bpqB1 LEU 82 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 2bpqB1 LEU 82 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 2bpqB1 ALA 83 H -0.01 0.68 -0.13 -0.55 8.40 8.40 2bpqB1 ALA 83 HA -0.03 0.01 0.31 -0.75 4.34 3.88 2bpqB1 ALA 83 HB3 -0.06 0.04 -0.00 -0.04 1.41 1.35 2bpqB1 GLY 84 H -0.02 0.45 -0.29 -0.55 8.43 8.03 2bpqB1 GLY 84 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 2bpqB1 GLY 84 HA3 -0.01 0.02 0.31 -0.51 4.01 3.81 2bpqB1 VAL 85 H 0.00 0.53 -0.13 -0.55 8.24 8.10 2bpqB1 VAL 85 HA 0.02 0.03 0.48 -0.75 4.13 3.91 2bpqB1 VAL 85 HB 0.00 0.05 0.09 -0.04 2.12 2.22 2bpqB1 VAL 85 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 2bpqB1 VAL 85 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 2bpqB1 MET 86 H -0.01 0.51 -0.11 -0.55 8.47 8.31 2bpqB1 MET 86 HA 0.01 0.01 0.37 -0.75 4.52 4.17 2bpqB1 MET 86 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 2bpqB1 MET 86 HB3 -0.09 -0.01 -0.02 -0.04 2.03 1.87 2bpqB1 MET 86 HG2 -0.18 -0.03 -0.01 -0.04 2.63 2.37 2bpqB1 MET 86 HG3 -0.11 0.15 0.06 -0.04 2.56 2.63 2bpqB1 MET 86 HE3 -0.17 0.02 -0.07 -0.04 2.10 1.84 2bpqB1 LEU 87 H 0.02 0.67 -0.16 -0.55 8.37 8.35 2bpqB1 LEU 87 HA 0.09 0.03 0.37 -0.75 4.35 4.08 2bpqB1 LEU 87 HB2 0.01 0.15 0.13 -0.04 1.64 1.89 2bpqB1 LEU 87 HB3 -0.00 0.03 0.09 -0.04 1.64 1.72 2bpqB1 LEU 87 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 2bpqB1 LEU 87 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.60 2bpqB1 LEU 87 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.82 2bpqB1 SER 88 H 0.00 0.42 -0.19 -0.55 8.46 8.14 2bpqB1 SER 88 HA -0.06 0.03 0.36 -0.75 4.49 4.07 2bpqB1 SER 88 HB2 -0.14 -0.11 0.10 -0.04 3.95 3.76 2bpqB1 SER 88 HB3 -0.06 0.01 0.13 -0.04 3.93 3.96 2bpqB1 HIS 89 H 0.11 0.38 -0.42 -0.55 8.41 7.93 2bpqB1 HIS 89 HA -0.06 0.07 0.80 -0.75 4.63 4.69 2bpqB1 HIS 89 HB2 -0.01 0.12 0.09 -0.04 3.26 3.42 2bpqB1 HIS 89 HB3 -0.03 -0.06 0.13 -0.04 3.20 3.19 2bpqB1 HIS 89 HD2 -0.05 0.27 -0.07 -0.04 6.97 7.07 2bpqB1 HIS 89 HE1 -0.06 -0.07 -0.06 -0.04 7.75 7.50 2bpqB1 ALA 90 H 0.05 0.40 -0.23 -0.55 8.40 8.07 2bpqB1 ALA 90 HA -0.02 0.19 0.77 -0.75 4.34 4.53 2bpqB1 ALA 90 HB3 -0.06 -0.00 0.03 -0.04 1.41 1.34 2bpqB1 HIS 91 H 0.05 0.58 0.38 -0.55 8.41 8.88 2bpqB1 HIS 91 HA -0.02 0.04 0.63 -0.75 4.63 4.52 2bpqB1 HIS 91 HB2 -0.22 -0.09 0.24 -0.04 3.26 3.15 2bpqB1 HIS 91 HB3 -0.13 0.01 0.08 -0.04 3.20 3.12 2bpqB1 HIS 91 HD2 -0.08 -0.07 0.08 -0.04 6.97 6.86 2bpqB1 HIS 91 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.63 2bpqB1 PRO 92 HA 0.09 0.23 0.66 -0.51 4.44 4.92 2bpqB1 PRO 92 HB2 0.04 0.10 0.05 -0.04 2.28 2.43 2bpqB1 PRO 92 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2bpqB1 PRO 92 HG2 0.03 -0.07 -0.00 -0.04 2.03 1.95 2bpqB1 PRO 92 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2bpqB1 PRO 92 HD2 0.07 -0.05 0.19 -0.04 3.68 3.84 2bpqB1 PRO 92 HD3 0.01 0.27 0.27 -0.04 3.65 4.16 2bpqB1 LEU 93 H 0.07 0.17 0.05 -0.55 8.37 8.12 2bpqB1 LEU 93 HA 0.13 0.06 0.61 -0.75 4.35 4.39 2bpqB1 LEU 93 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 2bpqB1 LEU 93 HB3 0.06 0.04 -0.00 -0.04 1.64 1.70 2bpqB1 LEU 93 HG 0.06 0.00 -0.12 -0.04 1.64 1.53 2bpqB1 LEU 93 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2bpqB1 LEU 93 HD23 0.25 0.03 -0.05 -0.04 0.89 1.09 2bpqB1 PRO 94 HA 0.03 0.05 0.39 -0.51 4.44 4.40 2bpqB1 PRO 94 HB2 0.02 0.10 -0.09 -0.04 2.28 2.27 2bpqB1 PRO 94 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2bpqB1 PRO 94 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2bpqB1 PRO 94 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.98 2bpqB1 PRO 94 HD2 0.05 0.09 0.09 -0.04 3.68 3.87 2bpqB1 PRO 94 HD3 0.06 0.08 -0.03 -0.04 3.65 3.72 2bpqB1 ALA 95 H 0.01 0.05 0.11 -0.55 8.40 8.03 2bpqB1 ALA 95 HA 0.01 0.05 0.29 -0.75 4.34 3.94 2bpqB1 ALA 95 HB3 0.01 0.00 0.09 -0.04 1.41 1.46 2bpqB1 ASP 96 H 0.01 0.13 0.15 -0.55 8.40 8.14 2bpqB1 ASP 96 HA 0.00 0.04 0.31 -0.75 4.63 4.23 2bpqB1 ASP 96 HB2 0.01 0.19 -0.04 -0.04 2.71 2.83 2bpqB1 ASP 96 HB3 0.00 -0.01 0.16 -0.04 2.70 2.80 2bpqB1 THR 97 H 0.01 0.21 -0.17 -0.55 8.28 7.79 2bpqB1 THR 97 HA 0.00 0.22 0.93 -0.75 4.39 4.79 2bpqB1 THR 97 HB 0.02 -0.06 0.08 -0.04 4.32 4.31 2bpqB1 THR 97 HG23 0.02 0.02 -0.20 -0.04 1.22 1.01 2bpqB1 VAL 98 H 0.00 0.01 -0.06 -0.55 8.24 7.64 2bpqB1 VAL 98 HA -0.02 0.20 0.78 -0.75 4.13 4.35 2bpqB1 VAL 98 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 2bpqB1 VAL 98 HG13 -0.02 0.10 -0.16 -0.04 0.97 0.85 2bpqB1 VAL 98 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 2bpqB1 PRO 99 HA -0.01 0.02 0.42 -0.51 4.44 4.36 2bpqB1 PRO 99 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 2bpqB1 PRO 99 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2bpqB1 PRO 99 HG2 -0.04 0.08 -0.00 -0.04 2.03 2.03 2bpqB1 PRO 99 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 2bpqB1 PRO 99 HD2 -0.03 0.04 0.10 -0.04 3.68 3.75 2bpqB1 PRO 99 HD3 -0.03 0.34 0.11 -0.04 3.65 4.04 2bpqB1 ASP 100 H -0.00 0.12 0.17 -0.55 8.40 8.13 2bpqB1 ASP 100 HA -0.00 0.12 0.42 -0.75 4.63 4.41 2bpqB1 ASP 100 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 2bpqB1 ASP 100 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 2bpqB1 ASP 101 H 0.01 -0.04 -0.66 -0.55 8.40 7.17 2bpqB1 ASP 101 HA -0.00 0.24 0.82 -0.75 4.63 4.94 2bpqB1 ASP 101 HB2 0.02 0.03 0.11 -0.04 2.71 2.84 2bpqB1 ASP 101 HB3 -0.01 -0.06 -0.08 -0.04 2.70 2.52 2bpqB1 ALA 102 H 0.01 0.44 -0.27 -0.55 8.40 8.03 2bpqB1 ALA 102 HA -0.01 0.20 0.41 -0.75 4.34 4.18 2bpqB1 ALA 102 HB3 -0.02 -0.03 -0.06 -0.04 1.41 1.25 2bpqB1 VAL 103 H -0.03 0.65 0.31 -0.55 8.24 8.62 2bpqB1 VAL 103 HA -0.01 0.26 0.86 -0.75 4.13 4.48 2bpqB1 VAL 103 HB -0.03 -0.07 -0.11 -0.04 2.12 1.87 2bpqB1 VAL 103 HG13 0.04 0.04 -0.22 -0.04 0.97 0.79 2bpqB1 VAL 103 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.67 2bpqB1 ASP 104 H -0.02 0.56 0.36 -0.55 8.40 8.75 2bpqB1 ASP 104 HA 0.01 0.18 0.84 -0.75 4.63 4.91 2bpqB1 ASP 104 HB2 0.03 0.12 0.09 -0.04 2.71 2.91 2bpqB1 ASP 104 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 2bpqB1 VAL 105 H 0.04 0.23 0.06 -0.55 8.24 8.02 2bpqB1 VAL 105 HA 0.01 0.19 0.89 -0.75 4.13 4.46 2bpqB1 VAL 105 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2bpqB1 VAL 105 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.77 2bpqB1 VAL 105 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.67 2bpqB1 VAL 106 H 0.04 0.61 0.31 -0.55 8.24 8.64 2bpqB1 VAL 106 HA 0.07 0.04 0.83 -0.75 4.13 4.31 2bpqB1 VAL 106 HB 0.09 0.05 -0.27 -0.04 2.12 1.95 2bpqB1 VAL 106 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.91 2bpqB1 VAL 106 HG23 0.07 0.04 0.02 -0.04 0.95 1.04 2bpqB1 GLY 107 H 0.06 0.12 0.19 -0.55 8.43 8.25 2bpqB1 GLY 107 HA2 0.06 0.26 0.89 -0.51 4.01 4.70 2bpqB1 GLY 107 HA3 0.04 -0.09 0.42 -0.51 4.01 3.88 2bpqB1 THR 108 H 0.06 0.38 0.23 -0.55 8.28 8.40 2bpqB1 THR 108 HA 0.07 0.15 0.72 -0.75 4.39 4.58 2bpqB1 THR 108 HB 0.11 0.04 0.17 -0.04 4.32 4.61 2bpqB1 THR 108 HG23 0.09 0.04 0.10 -0.04 1.22 1.41 2bpqB1 GLY 109 H 0.03 -0.12 -0.13 -0.55 8.43 7.66 2bpqB1 GLY 109 HA2 -0.01 -0.06 0.25 -0.51 4.01 3.69 2bpqB1 GLY 109 HA3 0.03 0.12 0.57 -0.51 4.01 4.21 2bpqB1 GLY 110 H 0.03 0.21 0.07 -0.55 8.43 8.20 2bpqB1 GLY 110 HA2 0.15 0.11 0.24 -0.51 4.01 4.00 2bpqB1 GLY 110 HA3 0.25 0.18 0.65 -0.51 4.01 4.58 2bpqB1 GLY 112 HA2 0.02 -0.02 0.16 -0.51 4.01 3.66 2bpqB1 GLY 112 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 2bpqB1 VAL 113 H -0.02 0.48 0.03 -0.55 8.24 8.18 2bpqB1 VAL 113 HA -0.01 0.08 0.83 -0.75 4.13 4.28 2bpqB1 VAL 113 HB -0.07 0.10 0.12 -0.04 2.12 2.23 2bpqB1 VAL 113 HG13 -0.03 -0.09 -0.08 -0.04 0.97 0.73 2bpqB1 VAL 113 HG23 -0.05 0.08 0.00 -0.04 0.95 0.93 2bpqB1 ASN 114 H -0.00 0.24 0.06 -0.55 8.53 8.29 2bpqB1 ASN 114 HA 0.01 0.10 0.53 -0.75 4.76 4.65 2bpqB1 ASN 114 HB2 0.01 0.17 -0.16 -0.04 2.88 2.86 2bpqB1 ASN 114 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 2bpqB1 ASN 114 HD21 0.02 0.09 0.02 -0.04 7.03 7.12 2bpqB1 ASN 114 HD22 0.02 0.09 -0.00 -0.04 7.74 7.81 2bpqB1 THR 115 H 0.01 0.24 -0.03 -0.55 8.28 7.96 2bpqB1 THR 115 HA 0.01 0.25 0.94 -0.75 4.39 4.84 2bpqB1 THR 115 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 2bpqB1 THR 115 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 2bpqB1 VAL 116 H 0.02 0.20 -0.18 -0.55 8.24 7.73 2bpqB1 VAL 116 HA 0.03 0.12 0.40 -0.75 4.13 3.92 2bpqB1 VAL 116 HB 0.02 0.02 0.06 -0.04 2.12 2.17 2bpqB1 VAL 116 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.86 2bpqB1 VAL 116 HG23 0.03 0.06 -0.08 -0.04 0.95 0.92 2bpqB1 ASN 117 H 0.01 0.08 -0.26 -0.55 8.53 7.81 2bpqB1 ASN 117 HA 0.01 0.08 0.38 -0.75 4.76 4.47 2bpqB1 ASN 117 HB2 0.01 0.09 -0.01 -0.04 2.88 2.93 2bpqB1 ASN 117 HB3 0.01 -0.09 0.09 -0.04 2.79 2.75 2bpqB1 ASN 117 HD21 0.01 0.43 -0.22 -0.04 7.03 7.20 2bpqB1 ASN 117 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.54 2bpqB1 LEU 118 H 0.01 0.10 -0.20 -0.55 8.37 7.74 2bpqB1 LEU 118 HA 0.01 0.07 0.23 -0.75 4.35 3.91 2bpqB1 LEU 118 HB2 0.01 0.04 0.04 -0.04 1.64 1.69 2bpqB1 LEU 118 HB3 0.00 0.04 -0.09 -0.04 1.64 1.56 2bpqB1 LEU 118 HG 0.00 -0.05 0.05 -0.04 1.64 1.61 2bpqB1 LEU 118 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 2bpqB1 LEU 118 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2bpqB1 SER 119 H 0.02 0.48 -0.11 -0.55 8.46 8.31 2bpqB1 SER 119 HA 0.03 0.04 0.26 -0.75 4.49 4.07 2bpqB1 SER 119 HB2 0.04 -0.07 -0.01 -0.04 3.95 3.87 2bpqB1 SER 119 HB3 0.05 0.01 0.08 -0.04 3.93 4.02 2bpqB1 THR 120 H 0.04 0.49 -0.18 -0.55 8.28 8.08 2bpqB1 THR 120 HA 0.09 0.07 0.43 -0.75 4.39 4.23 2bpqB1 THR 120 HB 0.03 0.07 0.11 -0.04 4.32 4.49 2bpqB1 THR 120 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 2bpqB1 MET 121 H 0.03 0.45 -0.09 -0.55 8.47 8.32 2bpqB1 MET 121 HA 0.05 0.04 0.37 -0.75 4.52 4.23 2bpqB1 MET 121 HB2 0.02 0.06 0.12 -0.04 2.15 2.30 2bpqB1 MET 121 HB3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2bpqB1 MET 121 HG2 0.03 -0.02 0.02 -0.04 2.63 2.62 2bpqB1 MET 121 HG3 0.02 0.12 0.06 -0.04 2.56 2.72 2bpqB1 MET 121 HE3 0.01 -0.01 -0.25 -0.04 2.10 1.81 2bpqB1 ALA 122 H 0.02 0.63 -0.13 -0.55 8.40 8.37 2bpqB1 ALA 122 HA 0.00 0.01 0.34 -0.75 4.34 3.94 2bpqB1 ALA 122 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2bpqB1 ALA 123 H 0.03 0.50 -0.28 -0.55 8.40 8.11 2bpqB1 ALA 123 HA -0.02 0.01 0.38 -0.75 4.34 3.96 2bpqB1 ALA 123 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 2bpqB1 ILE 124 H 0.05 0.39 -0.21 -0.55 8.25 7.93 2bpqB1 ILE 124 HA -0.04 0.06 0.35 -0.75 4.18 3.79 2bpqB1 ILE 124 HB 0.07 0.08 0.14 -0.04 1.89 2.14 2bpqB1 ILE 124 HG12 0.35 0.01 -0.05 -0.04 1.49 1.75 2bpqB1 ILE 124 HG13 0.25 0.02 -0.01 -0.04 1.21 1.42 2bpqB1 ILE 124 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.82 2bpqB1 ILE 124 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.88 2bpqB1 VAL 125 H 0.00 0.50 -0.13 -0.55 8.24 8.06 2bpqB1 VAL 125 HA -0.02 -0.02 0.34 -0.75 4.13 3.68 2bpqB1 VAL 125 HB -0.01 0.06 0.12 -0.04 2.12 2.25 2bpqB1 VAL 125 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2bpqB1 VAL 125 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2bpqB1 VAL 126 H -0.05 0.58 -0.10 -0.55 8.24 8.13 2bpqB1 VAL 126 HA -0.09 -0.02 0.42 -0.75 4.13 3.69 2bpqB1 VAL 126 HB -0.08 0.10 0.14 -0.04 2.12 2.24 2bpqB1 VAL 126 HG13 -0.12 0.04 -0.19 -0.04 0.97 0.65 2bpqB1 VAL 126 HG23 -0.07 0.03 0.08 -0.04 0.95 0.94 2bpqB1 ALA 127 H -0.10 0.51 -0.07 -0.55 8.40 8.18 2bpqB1 ALA 127 HA -0.14 0.39 0.41 -0.75 4.34 4.24 2bpqB1 ALA 127 HB3 -0.20 -0.01 0.05 -0.04 1.41 1.21 2bpqB1 ALA 128 H -0.07 0.44 -0.29 -0.55 8.40 7.93 2bpqB1 ALA 128 HA -0.06 0.08 0.39 -0.75 4.34 4.00 2bpqB1 ALA 128 HB3 -0.03 -0.03 -0.07 -0.04 1.41 1.23 2bpqB1 ALA 129 H -0.08 0.44 -0.34 -0.55 8.40 7.88 2bpqB1 ALA 129 HA -0.06 -0.00 0.58 -0.75 4.34 4.10 2bpqB1 ALA 129 HB3 -0.09 -0.00 0.05 -0.04 1.41 1.33 2bpqB1 GLY 130 H -0.10 0.48 -0.56 -0.55 8.43 7.71 2bpqB1 GLY 130 HA2 -0.09 0.05 0.23 -0.51 4.01 3.70 2bpqB1 GLY 130 HA3 -0.08 0.01 0.53 -0.51 4.01 3.96 2bpqB1 VAL 131 H -0.16 0.36 -0.11 -0.55 8.24 7.78 2bpqB1 VAL 131 HA -0.28 0.17 0.81 -0.75 4.13 4.07 2bpqB1 VAL 131 HB -0.23 -0.05 -0.07 -0.04 2.12 1.73 2bpqB1 VAL 131 HG13 -0.30 0.03 -0.19 -0.04 0.97 0.47 2bpqB1 VAL 131 HG23 -0.55 -0.02 -0.14 -0.04 0.95 0.20 2bpqB1 PRO 132 HA -0.13 0.34 0.43 -0.51 4.44 4.57 2bpqB1 PRO 132 HB2 -0.06 -0.11 -0.02 -0.04 2.28 2.05 2bpqB1 PRO 132 HB3 -0.08 0.07 0.02 -0.04 2.02 1.99 2bpqB1 PRO 132 HG2 -0.03 -0.11 -0.05 -0.04 2.03 1.80 2bpqB1 PRO 132 HG3 -0.06 0.09 0.02 -0.04 2.03 2.04 2bpqB1 PRO 132 HD2 -0.05 0.17 0.02 -0.04 3.68 3.78 2bpqB1 PRO 132 HD3 -0.10 0.24 0.22 -0.04 3.65 3.97 2bpqB1 VAL 133 H -0.16 0.46 0.38 -0.55 8.24 8.38 2bpqB1 VAL 133 HA -0.07 0.28 0.99 -0.75 4.13 4.57 2bpqB1 VAL 133 HB -0.18 -0.04 0.21 -0.04 2.12 2.07 2bpqB1 VAL 133 HG13 -0.04 -0.05 -0.10 -0.04 0.97 0.75 2bpqB1 VAL 133 HG23 -0.10 0.10 -0.06 -0.04 0.95 0.85 2bpqB1 VAL 134 H -0.04 0.70 0.19 -0.55 8.24 8.54 2bpqB1 VAL 134 HA -0.04 0.14 0.80 -0.75 4.13 4.28 2bpqB1 VAL 134 HB -0.05 0.04 -0.12 -0.04 2.12 1.94 2bpqB1 VAL 134 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 2bpqB1 VAL 134 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 2bpqB1 LYS 135 H 0.08 0.57 0.25 -0.55 8.42 8.77 2bpqB1 LYS 135 HA 0.08 0.16 0.86 -0.75 4.32 4.66 2bpqB1 LYS 135 HB2 0.36 0.05 0.11 -0.04 1.87 2.34 2bpqB1 LYS 135 HB3 0.33 -0.04 0.07 -0.04 1.79 2.11 2bpqB1 LYS 135 HG2 0.12 0.03 0.11 -0.04 1.46 1.68 2bpqB1 LYS 135 HG3 0.09 -0.00 -0.06 -0.04 1.46 1.45 2bpqB1 LYS 135 HD2 0.12 0.04 0.05 -0.04 1.69 1.86 2bpqB1 LYS 135 HD3 0.24 -0.03 -0.02 -0.04 1.68 1.83 2bpqB1 LYS 135 HE2 0.15 -0.10 -0.07 -0.04 2.99 2.93 2bpqB1 LYS 135 HE3 0.29 -0.07 -0.03 -0.04 2.99 3.13 2bpqB1 HIS 136 H 0.06 0.29 0.22 -0.55 8.41 8.44 2bpqB1 HIS 136 HA -0.74 0.10 0.60 -0.75 4.63 3.83 2bpqB1 HIS 136 HB2 -0.36 0.08 0.26 -0.04 3.26 3.21 2bpqB1 HIS 136 HB3 -0.18 -0.04 -0.33 -0.04 3.20 2.60 2bpqB1 HIS 136 HD2 -0.00 -0.06 -0.10 -0.04 6.97 6.77 2bpqB1 HIS 136 HE1 0.06 -0.01 -0.13 -0.04 7.75 7.63 2bpqB1 GLY 137 H -0.38 0.62 0.34 -0.55 8.43 8.46 2bpqB1 GLY 137 HA2 -0.25 0.09 0.36 -0.51 4.01 3.70 2bpqB1 GLY 137 HA3 0.06 0.09 0.63 -0.51 4.01 4.29 2bpqB1 ASN 138 H 0.16 0.35 0.21 -0.55 8.53 8.71 2bpqB1 ASN 138 HA 0.37 0.10 0.86 -0.75 4.76 5.33 2bpqB1 ASN 138 HB2 0.02 0.01 -0.15 -0.04 2.88 2.72 2bpqB1 ASN 138 HB3 0.07 0.17 -0.04 -0.04 2.79 2.95 2bpqB1 ASN 138 HD21 -0.10 0.04 -0.00 -0.04 7.03 6.92 2bpqB1 ASN 138 HD22 -0.06 0.05 -0.04 -0.04 7.74 7.65 2bpqB1 ARG 139 H 0.33 0.16 0.11 -0.55 8.46 8.50 2bpqB1 ARG 139 HA 0.12 -0.13 0.54 -0.75 4.34 4.12 2bpqB1 ARG 139 HB2 0.16 0.09 0.07 -0.04 1.90 2.18 2bpqB1 ARG 139 HB3 0.09 -0.10 0.09 -0.04 1.80 1.84 2bpqB1 ARG 139 HG2 0.09 -0.06 -0.07 -0.04 1.67 1.58 2bpqB1 ARG 139 HG3 0.34 0.06 0.02 -0.04 1.67 2.05 2bpqB1 ARG 139 HD2 0.13 0.06 0.01 -0.04 3.22 3.37 2bpqB1 ARG 139 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 2bpqB1 ALA 140 H 0.05 -0.00 0.21 -0.55 8.40 8.11 2bpqB1 ALA 140 HA 0.05 0.20 -4.48 -0.75 4.34 -0.64 2bpqB1 ALA 140 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 2bpqB1 ALA 141 H 0.05 -0.06 -0.14 -0.55 8.40 7.70 2bpqB1 ALA 141 HA 0.03 0.23 0.49 -0.75 4.34 4.33 2bpqB1 ALA 141 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2bpqB1 GLY 146 HA2 0.05 0.16 0.32 -0.51 4.01 4.03 2bpqB1 GLY 146 HA3 0.05 -0.18 0.18 -0.51 4.01 3.55 2bpqB1 GLY 147 H 0.02 0.04 0.03 -0.55 8.43 7.97 2bpqB1 GLY 147 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 2bpqB1 GLY 147 HA3 0.10 0.33 0.85 -0.51 4.01 4.78 2bpqB1 ALA 148 H 0.09 0.53 -0.25 -0.55 8.40 8.22 2bpqB1 ALA 148 HA -0.40 0.16 0.27 -0.75 4.34 3.61 2bpqB1 ALA 148 HB3 0.13 0.03 -0.31 -0.04 1.41 1.22 2bpqB1 ASP 149 H -0.01 0.08 -0.11 -0.55 8.40 7.81 2bpqB1 ASP 149 HA -0.07 0.16 0.45 -0.75 4.63 4.41 2bpqB1 ASP 149 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 2bpqB1 ASP 149 HB3 -0.02 0.04 0.07 -0.04 2.70 2.75 2bpqB1 THR 150 H -0.06 0.06 -0.24 -0.55 8.28 7.49 2bpqB1 THR 150 HA -0.06 0.08 0.53 -0.75 4.39 4.18 2bpqB1 THR 150 HB -0.05 0.14 0.04 -0.04 4.32 4.41 2bpqB1 THR 150 HG23 -0.04 0.03 -0.22 -0.04 1.22 0.95 2bpqB1 LEU 151 H -0.18 0.34 -0.19 -0.55 8.37 7.79 2bpqB1 LEU 151 HA -0.27 0.07 0.41 -0.75 4.35 3.80 2bpqB1 LEU 151 HB2 -0.45 0.05 0.06 -0.04 1.64 1.26 2bpqB1 LEU 151 HB3 -0.56 0.03 -0.12 -0.04 1.64 0.95 2bpqB1 LEU 151 HG -0.22 0.07 0.00 -0.04 1.64 1.45 2bpqB1 LEU 151 HD13 -0.59 -0.01 -0.18 -0.04 0.93 0.12 2bpqB1 LEU 151 HD23 -0.20 0.01 -0.09 -0.04 0.89 0.57 2bpqB1 GLU 152 H -0.22 0.52 -0.07 -0.55 8.60 8.28 2bpqB1 GLU 152 HA -0.21 0.32 0.51 -0.75 4.29 4.16 2bpqB1 GLU 152 HB2 -0.12 -0.05 0.15 -0.04 2.09 2.02 2bpqB1 GLU 152 HB3 -0.12 -0.01 0.01 -0.04 1.99 1.83 2bpqB1 GLU 152 HG2 -0.20 0.11 0.08 -0.04 2.34 2.30 2bpqB1 GLU 152 HG3 -0.22 0.09 0.06 -0.04 2.34 2.23 2bpqB1 ALA 153 H -0.11 0.51 -0.17 -0.55 8.40 8.08 2bpqB1 ALA 153 HA -0.07 0.01 0.39 -0.75 4.34 3.91 2bpqB1 ALA 153 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 2bpqB1 LEU 154 H -0.14 0.37 -0.38 -0.55 8.37 7.68 2bpqB1 LEU 154 HA -0.08 0.05 0.64 -0.75 4.35 4.21 2bpqB1 LEU 154 HB2 -0.20 0.12 0.13 -0.04 1.64 1.65 2bpqB1 LEU 154 HB3 -0.12 -0.02 0.08 -0.04 1.64 1.54 2bpqB1 LEU 154 HG -0.08 0.04 -0.00 -0.04 1.64 1.56 2bpqB1 LEU 154 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.70 2bpqB1 LEU 154 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 2bpqB1 GLY 155 H -0.15 0.55 -0.36 -0.55 8.43 7.93 2bpqB1 GLY 155 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.66 2bpqB1 GLY 155 HA3 -0.11 0.10 0.71 -0.51 4.01 4.20 2bpqB1 VAL 156 H -0.32 0.35 -0.13 -0.55 8.24 7.59 2bpqB1 VAL 156 HA -0.46 0.12 0.39 -0.75 4.13 3.42 2bpqB1 VAL 156 HB -0.67 -0.07 -0.16 -0.04 2.12 1.18 2bpqB1 VAL 156 HG13 -1.10 -0.02 -0.36 -0.04 0.97 -0.55 2bpqB1 VAL 156 HG23 -1.13 0.01 -0.16 -0.04 0.95 -0.38 2bpqB1 ARG 157 H -0.22 0.23 0.08 -0.55 8.46 8.00 2bpqB1 ARG 157 HA -0.13 0.03 0.69 -0.75 4.34 4.17 2bpqB1 ARG 157 HB2 -0.06 0.11 0.03 -0.04 1.90 1.94 2bpqB1 ARG 157 HB3 0.01 0.02 0.19 -0.04 1.80 1.98 2bpqB1 ARG 157 HG2 0.01 -0.06 -0.24 -0.04 1.67 1.34 2bpqB1 ARG 157 HG3 -0.05 -0.08 -0.01 -0.04 1.67 1.49 2bpqB1 ARG 157 HD2 -0.03 0.13 0.05 -0.04 3.22 3.32 2bpqB1 ARG 157 HD3 -0.00 0.02 0.10 -0.04 3.22 3.29 2bpqB1 ILE 158 H -0.19 0.15 0.05 -0.55 8.25 7.71 2bpqB1 ILE 158 HA 0.05 0.17 0.30 -0.75 4.18 3.95 2bpqB1 ILE 158 HB -0.13 -0.04 -0.06 -0.04 1.89 1.63 2bpqB1 ILE 158 HG12 -0.31 0.07 0.03 -0.04 1.49 1.24 2bpqB1 ILE 158 HG13 -0.49 0.03 -0.02 -0.04 1.21 0.69 2bpqB1 ILE 158 HG23 -0.46 0.05 -0.18 -0.04 0.93 0.29 2bpqB1 ILE 158 HD13 -0.59 -0.03 -0.11 -0.04 0.88 0.11 2bpqB1 ASP 159 H -0.13 0.06 -0.14 -0.55 8.40 7.65 2bpqB1 ASP 159 HA 0.07 0.09 0.42 -0.75 4.63 4.45 2bpqB1 ASP 159 HB2 -0.28 -0.09 0.06 -0.04 2.71 2.36 2bpqB1 ASP 159 HB3 -0.05 0.04 0.18 -0.04 2.70 2.83 2bpqB1 LEU 160 H 0.25 0.45 0.24 -0.55 8.37 8.77 2bpqB1 LEU 160 HA 0.11 0.12 0.88 -0.75 4.35 4.71 2bpqB1 LEU 160 HB2 0.25 0.06 -0.03 -0.04 1.64 1.89 2bpqB1 LEU 160 HB3 0.19 -0.06 -0.04 -0.04 1.64 1.69 2bpqB1 LEU 160 HG 0.17 0.01 -0.45 -0.04 1.64 1.33 2bpqB1 LEU 160 HD13 0.36 -0.01 -0.12 -0.04 0.93 1.13 2bpqB1 LEU 160 HD23 0.09 0.04 -0.04 -0.04 0.89 0.94 2bpqB1 GLY 161 H 0.05 0.09 0.14 -0.55 8.43 8.16 2bpqB1 GLY 161 HA2 -0.19 0.24 0.56 -0.51 4.01 4.12 2bpqB1 GLY 161 HA3 -0.08 0.00 0.36 -0.51 4.01 3.79 2bpqB1 PRO 162 HA 0.27 0.07 0.40 -0.51 4.44 4.66 2bpqB1 PRO 162 HB2 -0.07 -0.07 0.10 -0.04 2.28 2.19 2bpqB1 PRO 162 HB3 0.04 0.25 0.07 -0.04 2.02 2.33 2bpqB1 PRO 162 HG2 -0.44 0.09 0.10 -0.04 2.03 1.74 2bpqB1 PRO 162 HG3 -0.97 0.14 0.04 -0.04 2.03 1.19 2bpqB1 PRO 162 HD2 -0.36 0.05 0.25 -0.04 3.68 3.58 2bpqB1 PRO 162 HD3 -0.76 0.24 0.22 -0.04 3.65 3.30 2bpqB1 ASP 163 H -0.01 0.12 -0.13 -0.55 8.40 7.83 2bpqB1 ASP 163 HA 0.05 0.12 0.47 -0.75 4.63 4.51 2bpqB1 ASP 163 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 2bpqB1 ASP 163 HB3 0.04 0.07 -0.02 -0.04 2.70 2.74 2bpqB1 LEU 164 H 0.08 0.12 -0.23 -0.55 8.37 7.79 2bpqB1 LEU 164 HA 0.19 0.10 0.53 -0.75 4.35 4.42 2bpqB1 LEU 164 HB2 0.14 -0.01 0.06 -0.04 1.64 1.79 2bpqB1 LEU 164 HB3 0.24 0.06 0.00 -0.04 1.64 1.90 2bpqB1 LEU 164 HG 0.06 -0.10 -0.08 -0.04 1.64 1.48 2bpqB1 LEU 164 HD13 0.03 0.00 -0.07 -0.04 0.93 0.86 2bpqB1 LEU 164 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 2bpqB1 VAL 165 H 0.18 0.50 -0.16 -0.55 8.24 8.21 2bpqB1 VAL 165 HA 0.17 0.03 0.58 -0.75 4.13 4.16 2bpqB1 VAL 165 HB 0.27 0.08 0.03 -0.04 2.12 2.46 2bpqB1 VAL 165 HG13 0.06 -0.05 -0.23 -0.04 0.97 0.71 2bpqB1 VAL 165 HG23 0.34 0.03 -0.10 -0.04 0.95 1.18 2bpqB1 ALA 166 H 0.11 0.59 -0.08 -0.55 8.40 8.47 2bpqB1 ALA 166 HA 0.02 0.05 0.42 -0.75 4.34 4.08 2bpqB1 ALA 166 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2bpqB1 ARG 167 H 0.10 0.38 -0.22 -0.55 8.46 8.16 2bpqB1 ARG 167 HA 0.05 0.04 0.46 -0.75 4.34 4.14 2bpqB1 ARG 167 HB2 0.16 0.08 0.14 -0.04 1.90 2.24 2bpqB1 ARG 167 HB3 0.39 0.07 0.08 -0.04 1.80 2.30 2bpqB1 ARG 167 HG2 0.28 -0.02 -0.02 -0.04 1.67 1.87 2bpqB1 ARG 167 HG3 0.12 -0.02 0.06 -0.04 1.67 1.79 2bpqB1 ARG 167 HD2 0.10 -0.02 0.01 -0.04 3.22 3.27 2bpqB1 ARG 167 HD3 0.18 -0.00 -0.01 -0.04 3.22 3.34 2bpqB1 SER 168 H -0.07 0.56 -0.09 -0.55 8.46 8.32 2bpqB1 SER 168 HA -1.21 -0.02 0.58 -0.75 4.49 3.08 2bpqB1 SER 168 HB2 -0.36 0.02 0.21 -0.04 3.95 3.78 2bpqB1 SER 168 HB3 -0.14 0.05 0.28 -0.04 3.93 4.08 2bpqB1 LEU 169 H -0.12 0.57 -0.15 -0.55 8.37 8.13 2bpqB1 LEU 169 HA -0.18 -0.08 0.16 -0.75 4.35 3.50 2bpqB1 LEU 169 HB2 -0.06 0.10 0.13 -0.04 1.64 1.77 2bpqB1 LEU 169 HB3 -0.07 0.10 -0.06 -0.04 1.64 1.57 2bpqB1 LEU 169 HG -0.07 -0.09 -0.12 -0.04 1.64 1.31 2bpqB1 LEU 169 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 2bpqB1 LEU 169 HD23 -0.12 -0.03 -0.26 -0.04 0.89 0.44 2bpqB1 ALA 170 H -0.07 0.52 -0.12 -0.55 8.40 8.18 2bpqB1 ALA 170 HA -0.05 0.02 0.43 -0.75 4.34 3.99 2bpqB1 ALA 170 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 2bpqB1 GLU 171 H -0.12 0.58 -0.06 -0.55 8.60 8.45 2bpqB1 GLU 171 HA -0.02 0.08 0.48 -0.75 4.29 4.08 2bpqB1 GLU 171 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 2bpqB1 GLU 171 HB3 0.08 -0.08 0.05 -0.04 1.99 1.99 2bpqB1 GLU 171 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.24 2bpqB1 GLU 171 HG3 0.05 0.25 0.13 -0.04 2.34 2.74 2bpqB1 VAL 172 H -0.24 0.70 0.12 -0.55 8.24 8.28 2bpqB1 VAL 172 HA -0.09 0.12 0.82 -0.75 4.13 4.23 2bpqB1 VAL 172 HB -0.39 0.12 0.14 -0.04 2.12 1.95 2bpqB1 VAL 172 HG13 -0.20 -0.05 -0.09 -0.04 0.97 0.59 2bpqB1 VAL 172 HG23 -0.16 -0.02 -0.03 -0.04 0.95 0.69 2bpqB1 GLY 173 H -0.21 0.34 0.09 -0.55 8.43 8.11 2bpqB1 GLY 173 HA2 -0.15 0.18 0.36 -0.51 4.01 3.89 2bpqB1 GLY 173 HA3 -0.16 0.13 0.70 -0.51 4.01 4.16 2bpqB1 ILE 174 H -0.39 0.27 -0.02 -0.55 8.25 7.56 2bpqB1 ILE 174 HA -0.29 0.31 0.67 -0.75 4.18 4.12 2bpqB1 ILE 174 HB -0.49 0.11 -0.08 -0.04 1.89 1.39 2bpqB1 ILE 174 HG12 -0.82 -0.07 -0.19 -0.04 1.49 0.37 2bpqB1 ILE 174 HG13 -0.32 0.09 0.08 -0.04 1.21 1.02 2bpqB1 ILE 174 HG23 -1.47 -0.02 -0.22 -0.04 0.93 -0.82 2bpqB1 ILE 174 HD13 -0.52 -0.01 -0.15 -0.04 0.88 0.16 2bpqB1 GLY 175 H -0.16 0.50 0.31 -0.55 8.43 8.54 2bpqB1 GLY 175 HA2 0.05 0.12 0.69 -0.51 4.01 4.36 2bpqB1 GLY 175 HA3 -0.01 0.07 0.26 -0.51 4.01 3.81 2bpqB1 PHE 176 H 0.34 0.28 0.11 -0.55 8.34 8.51 2bpqB1 PHE 176 HA 0.13 0.19 0.84 -0.75 4.62 5.02 2bpqB1 PHE 176 HB2 0.43 0.01 -0.20 -0.04 3.15 3.36 2bpqB1 PHE 176 HB3 0.26 0.04 0.03 -0.04 3.06 3.36 2bpqB1 PHE 176 HD2 0.17 0.08 -0.19 -0.04 7.28 7.30 2bpqB1 PHE 176 HE2 0.21 -0.02 -0.30 -0.04 7.38 7.24 2bpqB1 PHE 176 HZ 0.15 -0.14 -0.46 -0.04 7.32 6.82 2bpqB1 CYS 177 H -0.46 0.77 0.21 -0.55 8.50 8.46 2bpqB1 CYS 177 HA -0.36 0.15 0.74 -0.75 4.58 4.35 2bpqB1 CYS 177 HB2 -0.41 -0.03 0.29 -0.04 2.97 2.78 2bpqB1 CYS 177 HB3 -1.17 0.05 0.02 -0.04 2.97 1.84 2bpqB1 PHE 178 H 0.37 0.33 0.16 -0.55 8.34 8.65 2bpqB1 PHE 178 HA 0.06 0.12 0.60 -0.75 4.62 4.65 2bpqB1 PHE 178 HB2 0.34 0.33 0.10 -0.04 3.15 3.89 2bpqB1 PHE 178 HB3 0.25 -0.01 0.20 -0.04 3.06 3.45 2bpqB1 PHE 178 HD2 0.27 0.08 -0.00 -0.04 7.28 7.59 2bpqB1 PHE 178 HE2 0.12 -0.11 -0.01 -0.04 7.38 7.34 2bpqB1 PHE 178 HZ 0.08 -0.03 -0.00 -0.04 7.32 7.32 2bpqB1 ALA 179 H -0.02 0.78 0.39 -0.55 8.40 9.00 2bpqB1 ALA 179 HA 0.23 0.06 0.26 -0.75 4.34 4.13 2bpqB1 ALA 179 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 2bpqB1 PRO 180 HA -0.08 0.18 0.26 -0.51 4.44 4.28 2bpqB1 PRO 180 HB2 -0.32 -0.01 -0.04 -0.04 2.28 1.87 2bpqB1 PRO 180 HB3 -0.12 0.05 0.03 -0.04 2.02 1.95 2bpqB1 PRO 180 HG2 -0.63 -0.06 0.03 -0.04 2.03 1.33 2bpqB1 PRO 180 HG3 -0.27 0.07 0.04 -0.04 2.03 1.83 2bpqB1 PRO 180 HD2 -2.42 0.02 -0.11 -0.04 3.68 1.12 2bpqB1 PRO 180 HD3 -0.61 0.03 0.13 -0.04 3.65 3.15 2bpqB1 ARG 181 H -0.05 0.22 -0.35 -0.55 8.46 7.73 2bpqB1 ARG 181 HA -0.02 0.06 0.50 -0.75 4.34 4.13 2bpqB1 ARG 181 HB2 0.24 -0.16 0.00 -0.04 1.90 1.94 2bpqB1 ARG 181 HB3 0.26 0.14 0.07 -0.04 1.80 2.23 2bpqB1 ARG 181 HG2 -0.03 0.12 -0.27 -0.04 1.67 1.44 2bpqB1 ARG 181 HG3 -0.40 0.02 0.04 -0.04 1.67 1.29 2bpqB1 ARG 181 HD2 -0.13 -0.07 -0.00 -0.04 3.22 2.98 2bpqB1 ARG 181 HD3 -0.06 0.07 0.04 -0.04 3.22 3.22 2bpqB1 PHE 182 H 0.20 0.38 -0.17 -0.55 8.34 8.20 2bpqB1 PHE 182 HA 0.14 0.16 0.92 -0.75 4.62 5.08 2bpqB1 PHE 182 HB2 -0.13 -0.02 -0.06 -0.04 3.15 2.89 2bpqB1 PHE 182 HB3 -0.30 0.05 -0.03 -0.04 3.06 2.75 2bpqB1 PHE 182 HD2 -0.02 0.27 -0.07 -0.04 7.28 7.42 2bpqB1 PHE 182 HE2 0.02 0.07 -0.09 -0.04 7.38 7.34 2bpqB1 PHE 182 HZ 0.01 -0.08 -0.13 -0.04 7.32 7.08 2bpqB1 HIS 183 H 0.18 0.58 0.10 -0.55 8.41 8.72 2bpqB1 HIS 183 HA 0.07 0.23 0.77 -0.75 4.63 4.95 2bpqB1 HIS 183 HB2 0.05 -0.06 0.11 -0.04 3.26 3.32 2bpqB1 HIS 183 HB3 0.02 -0.04 0.08 -0.04 3.20 3.22 2bpqB1 HIS 183 HD2 0.13 -0.16 0.01 -0.04 6.97 6.90 2bpqB1 HIS 183 HE1 -0.05 0.15 -0.06 -0.04 7.75 7.75 2bpqB1 PRO 184 HA 0.05 -0.11 0.36 -0.51 4.44 4.22 2bpqB1 PRO 184 HB2 0.02 -0.02 0.05 -0.04 2.28 2.30 2bpqB1 PRO 184 HB3 0.05 -0.14 0.11 -0.04 2.02 2.00 2bpqB1 PRO 184 HG2 0.09 -0.03 0.03 -0.04 2.03 2.07 2bpqB1 PRO 184 HG3 0.20 0.01 -0.07 -0.04 2.03 2.13 2bpqB1 PRO 184 HD2 -0.01 0.22 0.10 -0.04 3.68 3.96 2bpqB1 PRO 184 HD3 0.15 0.06 -0.86 -0.04 3.65 2.96 2bpqB1 SER 185 HA -0.03 0.16 -0.17 -0.75 4.49 3.70 2bpqB1 SER 185 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2bpqB1 SER 185 HB3 0.01 0.09 -0.02 -0.04 3.93 3.98 2bpqB1 ALA 190 HA 0.04 -0.19 0.22 -0.75 4.34 3.66 2bpqB1 ALA 190 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 2bpqB1 ALA 191 H 0.00 0.30 0.12 -0.55 8.40 8.28 2bpqB1 ALA 191 HA 0.02 0.16 0.81 -0.75 4.34 4.58 2bpqB1 ALA 191 HB3 0.00 0.03 0.16 -0.04 1.41 1.57 2bpqB1 VAL 192 H 0.03 0.19 -0.34 -0.55 8.24 7.57 2bpqB1 VAL 192 HA -0.00 0.10 0.52 -0.75 4.13 4.00 2bpqB1 VAL 192 HB 0.03 0.06 0.00 -0.04 2.12 2.17 2bpqB1 VAL 192 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2bpqB1 VAL 192 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 2bpqB1 ARG 193 H 0.03 0.21 -0.50 -0.55 8.46 7.64 2bpqB1 ARG 193 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2bpqB1 ARG 194 H 0.01 0.20 -0.26 -0.55 8.46 7.86 2bpqB1 ARG 194 HA 0.01 0.10 0.64 -0.75 4.34 4.33 2bpqB1 GLU 195 H 0.00 0.01 -0.44 -0.55 8.60 7.62 2bpqB1 GLU 195 HA -0.01 -0.01 0.26 -0.75 4.29 3.78 2bpqB1 GLU 195 HB2 -0.01 0.03 0.36 -0.04 2.09 2.43 2bpqB1 GLU 195 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 2bpqB1 GLU 195 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2bpqB1 GLU 195 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 2bpqB1 ILE 196 H -0.01 0.22 -0.25 -0.55 8.25 7.66 2bpqB1 ILE 196 HA -0.01 0.17 0.57 -0.75 4.18 4.16 2bpqB1 ILE 196 HB -0.03 -0.01 0.04 -0.04 1.89 1.85 2bpqB1 ILE 196 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 2bpqB1 ILE 196 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 2bpqB1 ILE 196 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2bpqB1 ILE 196 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.67 2bpqB1 GLY 197 H -0.00 0.30 -0.12 -0.55 8.43 8.07 2bpqB1 GLY 197 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 2bpqB1 GLY 197 HA3 -0.00 0.01 0.13 -0.51 4.01 3.64 2bpqB1 VAL 198 H -0.01 0.11 -0.26 -0.55 8.24 7.54 2bpqB1 VAL 198 HA -0.00 0.18 0.84 -0.75 4.13 4.39 2bpqB1 VAL 198 HB -0.02 0.02 0.09 -0.04 2.12 2.18 2bpqB1 VAL 198 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 2bpqB1 VAL 198 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.71 2bpqB1 PRO 199 HA -0.00 0.05 0.62 -0.51 4.44 4.59 2bpqB1 PRO 199 HB2 0.02 0.06 -0.01 -0.04 2.28 2.30 2bpqB1 PRO 199 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 2bpqB1 PRO 199 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2bpqB1 PRO 199 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2bpqB1 PRO 199 HD2 0.00 0.09 0.23 -0.04 3.68 3.97 2bpqB1 PRO 199 HD3 0.01 0.16 0.15 -0.04 3.65 3.92 2bpqB1 THR 200 H -0.03 0.08 0.18 -0.55 8.28 7.97 2bpqB1 THR 200 HA -0.13 0.29 0.76 -0.75 4.39 4.56 2bpqB1 THR 200 HB -0.32 0.11 0.08 -0.04 4.32 4.14 2bpqB1 THR 200 HG23 -0.14 0.05 -0.27 -0.04 1.22 0.82 2bpqB1 VAL 201 H -0.22 0.28 0.10 -0.55 8.24 7.84 2bpqB1 VAL 201 HA -0.08 0.09 0.46 -0.75 4.13 3.84 2bpqB1 VAL 201 HB -0.17 0.15 0.01 -0.04 2.12 2.07 2bpqB1 VAL 201 HG13 -0.20 0.02 -0.17 -0.04 0.97 0.58 2bpqB1 VAL 201 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 2bpqB1 PHE 202 H -0.19 0.07 -0.35 -0.55 8.34 7.32 2bpqB1 PHE 202 HA -0.02 0.10 0.32 -0.75 4.62 4.26 2bpqB1 PHE 202 HB2 -0.01 -0.05 -0.01 -0.04 3.15 3.04 2bpqB1 PHE 202 HB3 -0.01 0.11 -0.04 -0.04 3.06 3.08 2bpqB1 PHE 202 HD2 0.01 0.01 -0.08 -0.04 7.28 7.17 2bpqB1 PHE 202 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.36 2bpqB1 PHE 202 HZ 0.42 -0.02 -0.10 -0.04 7.32 7.58 2bpqB1 ASN 203 H 0.08 0.24 -0.26 -0.55 8.53 8.04 2bpqB1 ASN 203 HA 0.06 0.11 0.51 -0.75 4.76 4.69 2bpqB1 ASN 203 HB2 0.04 0.11 0.07 -0.04 2.88 3.06 2bpqB1 ASN 203 HB3 0.05 0.04 0.15 -0.04 2.79 2.98 2bpqB1 ASN 203 HD21 0.05 0.00 -0.02 -0.04 7.03 7.03 2bpqB1 ASN 203 HD22 0.05 0.06 0.02 -0.04 7.74 7.83 2bpqB1 LEU 204 H 0.06 0.49 -0.52 -0.55 8.37 7.86 2bpqB1 LEU 204 HA 0.08 0.26 0.96 -0.75 4.35 4.89 2bpqB1 LEU 204 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 2bpqB1 LEU 204 HB3 0.10 -0.09 0.16 -0.04 1.64 1.77 2bpqB1 LEU 204 HG 0.05 0.02 -0.22 -0.04 1.64 1.44 2bpqB1 LEU 204 HD13 -0.12 -0.04 -0.04 -0.04 0.93 0.69 2bpqB1 LEU 204 HD23 0.26 0.01 -0.07 -0.04 0.89 1.05 2bpqB1 LEU 205 H 0.06 0.34 -0.19 -0.55 8.37 8.03 2bpqB1 LEU 205 HA 0.03 0.13 0.55 -0.75 4.35 4.31 2bpqB1 LEU 205 HB2 0.03 0.14 0.01 -0.04 1.64 1.78 2bpqB1 LEU 205 HB3 0.00 -0.02 0.03 -0.04 1.64 1.62 2bpqB1 LEU 205 HG 0.08 0.20 -0.06 -0.04 1.64 1.82 2bpqB1 LEU 205 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2bpqB1 LEU 205 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.64 2bpqB1 GLY 206 H 0.06 0.13 -0.33 -0.55 8.43 7.74 2bpqB1 GLY 206 HA2 0.18 0.07 0.28 -0.51 4.01 4.02 2bpqB1 GLY 206 HA3 0.07 0.08 0.19 -0.51 4.01 3.84 2bpqB1 PRO 207 HA 0.20 0.07 0.33 -0.51 4.44 4.54 2bpqB1 PRO 207 HB2 0.20 0.02 -0.16 -0.04 2.28 2.30 2bpqB1 PRO 207 HB3 0.29 0.02 -0.07 -0.04 2.02 2.22 2bpqB1 PRO 207 HG2 0.13 0.02 -0.09 -0.04 2.03 2.05 2bpqB1 PRO 207 HG3 0.13 0.01 -0.13 -0.04 2.03 1.99 2bpqB1 PRO 207 HD2 0.09 0.18 -0.22 -0.04 3.68 3.69 2bpqB1 PRO 207 HD3 0.09 0.07 -0.07 -0.04 3.65 3.71 2bpqB1 LEU 208 H 0.04 0.40 -0.44 -0.55 8.37 7.83 2bpqB1 LEU 208 HA -0.10 0.18 0.66 -0.75 4.35 4.33 2bpqB1 LEU 208 HB2 -0.08 0.07 0.01 -0.04 1.64 1.60 2bpqB1 LEU 208 HB3 -0.16 -0.02 0.05 -0.04 1.64 1.47 2bpqB1 LEU 208 HG -0.25 -0.07 -0.19 -0.04 1.64 1.09 2bpqB1 LEU 208 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.58 2bpqB1 LEU 208 HD23 -1.00 0.03 -0.13 -0.04 0.89 -0.25 2bpqB1 THR 209 H 0.07 0.42 -0.31 -0.55 8.28 7.91 2bpqB1 THR 209 HA -0.01 0.26 0.81 -0.75 4.39 4.70 2bpqB1 THR 209 HB 0.01 0.01 0.01 -0.04 4.32 4.31 2bpqB1 THR 209 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 2bpqB1 ASN 210 H -0.06 0.16 -0.24 -0.55 8.53 7.84 2bpqB1 ASN 210 HA -1.00 0.06 0.47 -0.75 4.76 3.53 2bpqB1 ASN 210 HB2 0.01 0.04 0.03 -0.04 2.88 2.92 2bpqB1 ASN 210 HB3 -0.04 0.05 0.05 -0.04 2.79 2.80 2bpqB1 ASN 210 HD21 0.00 0.29 -0.16 -0.04 7.03 7.13 2bpqB1 ASN 210 HD22 0.07 -0.06 -0.01 -0.04 7.74 7.70 2bpqB1 PRO 211 HA -0.10 0.17 0.24 -0.51 4.44 4.24 2bpqB1 PRO 211 HB2 -0.28 -0.07 -0.08 -0.04 2.28 1.81 2bpqB1 PRO 211 HB3 -0.03 0.30 0.04 -0.04 2.02 2.28 2bpqB1 PRO 211 HG2 -0.60 -0.07 0.00 -0.04 2.03 1.31 2bpqB1 PRO 211 HG3 -0.53 0.13 0.03 -0.04 2.03 1.61 2bpqB1 PRO 211 HD2 -0.49 -0.02 0.13 -0.04 3.68 3.26 2bpqB1 PRO 211 HD3 -0.88 0.20 0.30 -0.04 3.65 3.22 2bpqB1 ALA 212 H -0.19 0.05 -0.36 -0.55 8.40 7.36 2bpqB1 ALA 212 HA -0.04 0.05 0.50 -0.75 4.34 4.09 2bpqB1 ALA 212 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.19 2bpqB1 ARG 213 H -0.07 0.37 -0.54 -0.55 8.46 7.67 2bpqB1 ARG 213 HA -0.00 0.06 0.16 -0.75 4.34 3.81 2bpqB1 ARG 213 HB2 -0.00 0.01 -0.24 -0.04 1.90 1.63 2bpqB1 ARG 213 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2bpqB1 ARG 213 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2bpqB1 ARG 213 HG3 -0.03 0.12 -0.30 -0.04 1.67 1.42 2bpqB1 ARG 213 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 2bpqB1 ARG 213 HD3 -0.00 -0.06 -0.07 -0.04 3.22 3.04 2bpqB1 PRO 214 HA -0.00 0.09 0.31 -0.51 4.44 4.33 2bpqB1 PRO 214 HB2 -0.00 0.10 -0.18 -0.04 2.28 2.15 2bpqB1 PRO 214 HB3 -0.01 -0.04 -0.32 -0.04 2.02 1.62 2bpqB1 PRO 214 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2bpqB1 PRO 214 HG3 0.00 0.08 -0.16 -0.04 2.03 1.91 2bpqB1 PRO 214 HD2 -0.00 0.02 -0.04 -0.04 3.68 3.61 2bpqB1 PRO 214 HD3 -0.03 -0.02 -0.39 -0.04 3.65 3.18 2bpqB1 ARG 215 H 0.00 0.22 0.18 -0.55 8.46 8.31 2bpqB1 ARG 215 HA 0.03 0.13 0.51 -0.75 4.34 4.26 2bpqB1 ARG 215 HB2 -0.01 0.07 0.15 -0.04 1.90 2.06 2bpqB1 ARG 215 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 2bpqB1 ARG 215 HG2 0.01 0.01 0.02 -0.04 1.67 1.68 2bpqB1 ARG 215 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 2bpqB1 ARG 215 HD2 0.00 -0.09 0.07 -0.04 3.22 3.16 2bpqB1 ARG 215 HD3 -0.01 0.19 0.16 -0.04 3.22 3.52 2bpqB1 ALA 216 H -0.01 0.25 -0.12 -0.55 8.40 7.97 2bpqB1 ALA 216 HA -0.07 0.26 0.84 -0.75 4.34 4.61 2bpqB1 ALA 216 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 2bpqB1 GLY 217 H -0.09 0.40 0.34 -0.55 8.43 8.53 2bpqB1 GLY 217 HA2 -0.06 0.15 0.53 -0.51 4.01 4.12 2bpqB1 GLY 217 HA3 -0.11 0.06 0.48 -0.51 4.01 3.93 2bpqB1 LEU 218 H -0.04 0.59 0.35 -0.55 8.37 8.71 2bpqB1 LEU 218 HA -0.02 0.16 0.89 -0.75 4.35 4.62 2bpqB1 LEU 218 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 2bpqB1 LEU 218 HB3 -0.02 -0.03 0.26 -0.04 1.64 1.80 2bpqB1 LEU 218 HG -0.02 0.12 0.04 -0.04 1.64 1.74 2bpqB1 LEU 218 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.62 2bpqB1 LEU 218 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2bpqB1 ILE 219 H 0.02 0.75 0.25 -0.55 8.25 8.72 2bpqB1 ILE 219 HA 0.05 0.28 1.09 -0.75 4.18 4.85 2bpqB1 ILE 219 HB 0.06 -0.09 0.06 -0.04 1.89 1.88 2bpqB1 ILE 219 HG12 -0.19 -0.02 -0.47 -0.04 1.49 0.78 2bpqB1 ILE 219 HG13 -0.18 0.03 -0.23 -0.04 1.21 0.79 2bpqB1 ILE 219 HG23 0.18 -0.01 -0.21 -0.04 0.93 0.84 2bpqB1 ILE 219 HD13 0.04 0.06 -0.26 -0.04 0.88 0.68 2bpqB1 GLY 220 H 0.07 0.82 0.48 -0.55 8.43 9.25 2bpqB1 GLY 220 HA2 0.11 0.10 0.69 -0.51 4.01 4.40 2bpqB1 GLY 220 HA3 0.07 0.35 0.37 -0.51 4.01 4.29 2bpqB1 CYS 221 H 0.17 0.76 0.33 -0.55 8.50 9.20 2bpqB1 CYS 221 HA 0.07 0.04 0.89 -0.75 4.58 4.82 2bpqB1 CYS 221 HB2 0.07 0.11 -0.18 -0.04 2.97 2.93 2bpqB1 CYS 221 HB3 0.05 -0.01 0.00 -0.04 2.97 2.97 2bpqB1 ALA 222 H -0.08 0.26 0.14 -0.55 8.40 8.17 2bpqB1 ALA 222 HA 0.08 0.20 0.47 -0.75 4.34 4.33 2bpqB1 ALA 222 HB3 -0.44 0.01 0.02 -0.04 1.41 0.95 2bpqB1 PHE 223 H -0.04 0.09 -0.20 -0.55 8.34 7.64 2bpqB1 PHE 223 HA -0.07 0.25 1.01 -0.75 4.62 5.05 2bpqB1 PHE 223 HB2 -0.06 -0.08 0.13 -0.04 3.15 3.10 2bpqB1 PHE 223 HB3 -0.05 -0.02 0.05 -0.04 3.06 3.01 2bpqB1 PHE 223 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 2bpqB1 PHE 223 HE2 0.01 0.09 0.00 -0.04 7.38 7.44 2bpqB1 PHE 223 HZ 0.01 -0.07 0.02 -0.04 7.32 7.24 2bpqB1 ALA 224 H -0.16 0.28 0.07 -0.55 8.40 8.05 2bpqB1 ALA 224 HA -0.16 0.10 0.29 -0.75 4.34 3.82 2bpqB1 ALA 224 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 2bpqB1 ASP 225 H 0.01 0.12 -0.16 -0.55 8.40 7.82 2bpqB1 ASP 225 HA -0.04 0.10 0.43 -0.75 4.63 4.37 2bpqB1 ASP 225 HB2 -0.04 0.08 0.03 -0.04 2.71 2.75 2bpqB1 ASP 225 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 2bpqB1 LEU 226 H -0.02 0.09 -0.21 -0.55 8.37 7.69 2bpqB1 LEU 226 HA -0.09 0.07 0.45 -0.75 4.35 4.02 2bpqB1 LEU 226 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 2bpqB1 LEU 226 HB3 0.06 0.03 0.08 -0.04 1.64 1.77 2bpqB1 LEU 226 HG -0.02 -0.00 -0.15 -0.04 1.64 1.43 2bpqB1 LEU 226 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 2bpqB1 LEU 226 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2bpqB1 ALA 227 H -0.20 0.53 -0.17 -0.55 8.40 8.01 2bpqB1 ALA 227 HA -0.23 0.05 0.35 -0.75 4.34 3.75 2bpqB1 ALA 227 HB3 -0.56 0.03 -0.07 -0.04 1.41 0.77 2bpqB1 GLU 228 H -0.71 0.48 -0.25 -0.55 8.60 7.57 2bpqB1 GLU 228 HA -1.28 0.01 0.35 -0.75 4.29 2.62 2bpqB1 GLU 228 HB2 -0.35 0.02 0.08 -0.04 2.09 1.80 2bpqB1 GLU 228 HB3 -0.22 0.13 0.10 -0.04 1.99 1.96 2bpqB1 GLU 228 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.07 2bpqB1 GLU 228 HG3 -0.06 -0.04 0.00 -0.04 2.34 2.20 2bpqB1 VAL 229 H -0.22 0.41 -0.21 -0.55 8.24 7.67 2bpqB1 VAL 229 HA -0.09 -0.04 0.45 -0.75 4.13 3.69 2bpqB1 VAL 229 HB -0.11 0.10 0.07 -0.04 2.12 2.14 2bpqB1 VAL 229 HG13 -0.07 -0.04 -0.41 -0.04 0.97 0.41 2bpqB1 VAL 229 HG23 -0.07 -0.00 -0.19 -0.04 0.95 0.65 2bpqB1 MET 230 H -0.15 0.73 -0.14 -0.55 8.47 8.36 2bpqB1 MET 230 HA -0.14 -0.01 0.32 -0.75 4.52 3.94 2bpqB1 MET 230 HB2 -0.06 0.13 0.07 -0.04 2.15 2.25 2bpqB1 MET 230 HB3 0.00 0.07 0.05 -0.04 2.03 2.11 2bpqB1 MET 230 HG2 0.29 0.02 -0.17 -0.04 2.63 2.72 2bpqB1 MET 230 HG3 -0.13 -0.02 -0.07 -0.04 2.56 2.30 2bpqB1 MET 230 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.04 2bpqB1 ALA 231 H -0.14 0.61 -0.19 -0.55 8.40 8.13 2bpqB1 ALA 231 HA 0.24 0.03 0.33 -0.75 4.34 4.18 2bpqB1 ALA 231 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2bpqB1 GLY 232 H -0.05 0.43 -0.29 -0.55 8.43 7.97 2bpqB1 GLY 232 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 2bpqB1 GLY 232 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 2bpqB1 VAL 233 H -0.07 0.44 -0.18 -0.55 8.24 7.88 2bpqB1 VAL 233 HA -0.06 0.01 0.50 -0.75 4.13 3.82 2bpqB1 VAL 233 HB -0.28 0.10 0.09 -0.04 2.12 1.98 2bpqB1 VAL 233 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 2bpqB1 VAL 233 HG23 -0.09 0.01 -0.03 -0.04 0.95 0.79 2bpqB1 PHE 234 H -0.06 0.60 -0.06 -0.55 8.34 8.27 2bpqB1 PHE 234 HA 0.01 0.09 0.37 -0.75 4.62 4.33 2bpqB1 PHE 234 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 2bpqB1 PHE 234 HB3 0.03 -0.00 -0.18 -0.04 3.06 2.86 2bpqB1 PHE 234 HD2 0.01 -0.00 -0.24 -0.04 7.28 7.01 2bpqB1 PHE 234 HE2 0.01 0.02 -0.18 -0.04 7.38 7.19 2bpqB1 PHE 234 HZ 0.03 0.06 -0.27 -0.04 7.32 7.10 2bpqB1 ALA 235 H 0.14 0.51 -0.33 -0.55 8.40 8.17 2bpqB1 ALA 235 HA 0.09 0.01 0.37 -0.75 4.34 4.06 2bpqB1 ALA 235 HB3 0.07 0.05 -0.21 -0.04 1.41 1.28 2bpqB1 ALA 236 H 0.04 0.44 -0.21 -0.55 8.40 8.11 2bpqB1 ALA 236 HA 0.02 0.01 0.40 -0.75 4.34 4.01 2bpqB1 ALA 236 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2bpqB1 ARG 237 H 0.05 0.30 -0.43 -0.55 8.46 7.84 2bpqB1 ARG 237 HA 0.03 0.05 0.52 -0.75 4.34 4.19 2bpqB1 ARG 237 HB2 0.12 0.04 0.02 -0.04 1.90 2.04 2bpqB1 ARG 237 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 2bpqB1 ARG 237 HG2 -0.00 -0.05 -0.05 -0.04 1.67 1.53 2bpqB1 ARG 237 HG3 -0.02 0.13 -0.05 -0.04 1.67 1.69 2bpqB1 ARG 237 HD2 -0.00 -0.05 -0.12 -0.04 3.22 3.01 2bpqB1 ARG 237 HD3 0.03 0.06 -0.07 -0.04 3.22 3.21 2bpqB1 ARG 238 H 0.05 0.40 -0.53 -0.55 8.46 7.83 2bpqB1 ARG 238 HA 0.04 -0.08 0.33 -0.75 4.34 3.87 2bpqB1 ARG 238 HB2 0.02 0.15 0.20 -0.04 1.90 2.23 2bpqB1 ARG 238 HB3 0.02 -0.09 0.21 -0.04 1.80 1.90 2bpqB1 ARG 238 HG2 0.03 0.09 -0.02 -0.04 1.67 1.73 2bpqB1 ARG 238 HG3 0.02 0.02 -0.17 -0.04 1.67 1.50 2bpqB1 ARG 238 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2bpqB1 ARG 238 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 2bpqB1 SER 239 H 0.11 0.45 -0.08 -0.55 8.46 8.39 2bpqB1 SER 239 HA 0.03 0.25 0.64 -0.75 4.49 4.66 2bpqB1 SER 239 HB2 0.12 -0.20 -0.16 -0.04 3.95 3.67 2bpqB1 SER 239 HB3 -0.01 0.09 -0.19 -0.04 3.93 3.78 2bpqB1 SER 240 H -0.02 0.71 0.30 -0.55 8.46 8.90 2bpqB1 SER 240 HA 0.00 0.25 0.92 -0.75 4.49 4.91 2bpqB1 SER 240 HB2 -0.02 0.05 -0.11 -0.04 3.95 3.83 2bpqB1 SER 240 HB3 -0.04 0.02 0.17 -0.04 3.93 4.04 2bpqB1 VAL 241 H -0.02 0.40 0.14 -0.55 8.24 8.21 2bpqB1 VAL 241 HA -0.12 0.25 1.11 -0.75 4.13 4.62 2bpqB1 VAL 241 HB -0.39 0.00 -0.16 -0.04 2.12 1.53 2bpqB1 VAL 241 HG13 -0.62 -0.00 -0.46 -0.04 0.97 -0.15 2bpqB1 VAL 241 HG23 -0.30 -0.02 -0.22 -0.04 0.95 0.36 2bpqB1 LEU 242 H -0.03 0.59 0.35 -0.55 8.37 8.73 2bpqB1 LEU 242 HA 0.14 0.18 0.94 -0.75 4.35 4.86 2bpqB1 LEU 242 HB2 0.08 -0.04 0.17 -0.04 1.64 1.80 2bpqB1 LEU 242 HB3 0.21 -0.06 -0.06 -0.04 1.64 1.68 2bpqB1 LEU 242 HG 0.07 0.08 -0.09 -0.04 1.64 1.66 2bpqB1 LEU 242 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.97 2bpqB1 LEU 242 HD23 0.38 0.03 -0.08 -0.04 0.89 1.17 2bpqB1 VAL 243 H 0.22 0.66 0.18 -0.55 8.24 8.76 2bpqB1 VAL 243 HA 0.14 0.29 0.96 -0.75 4.13 4.77 2bpqB1 VAL 243 HB 0.31 -0.11 0.13 -0.04 2.12 2.41 2bpqB1 VAL 243 HG13 0.08 0.03 -0.07 -0.04 0.97 0.96 2bpqB1 VAL 243 HG23 0.14 0.02 -0.16 -0.04 0.95 0.91 2bpqB1 VAL 244 H 0.19 0.79 0.33 -0.55 8.24 9.00 2bpqB1 VAL 244 HA 0.29 0.32 1.08 -0.75 4.13 5.06 2bpqB1 VAL 244 HB 0.10 -0.06 -0.21 -0.04 2.12 1.91 2bpqB1 VAL 244 HG13 0.12 0.03 -0.36 -0.04 0.97 0.73 2bpqB1 VAL 244 HG23 0.09 -0.02 -0.34 -0.04 0.95 0.63 2bpqB1 HIS 245 H 0.25 0.63 0.21 -0.55 8.41 8.95 2bpqB1 HIS 245 HA 0.12 0.23 0.80 -0.75 4.63 5.03 2bpqB1 HIS 245 HB2 0.33 0.08 -0.17 -0.04 3.26 3.46 2bpqB1 HIS 245 HB3 0.40 -0.10 0.04 -0.04 3.20 3.50 2bpqB1 HIS 245 HD2 0.15 -0.12 -0.14 -0.04 6.97 6.82 2bpqB1 HIS 245 HE1 -0.02 0.24 0.02 -0.04 7.75 7.95 2bpqB1 GLY 246 H -0.19 0.64 0.22 -0.55 8.43 8.55 2bpqB1 GLY 246 HA2 -0.06 -0.00 0.62 -0.51 4.01 4.06 2bpqB1 GLY 246 HA3 -0.13 -0.10 0.43 -0.51 4.01 3.71 2bpqB1 ASP 247 H -0.03 0.70 0.48 -0.55 8.40 8.99 2bpqB1 ASP 247 HA -0.00 0.15 0.58 -0.75 4.63 4.60 2bpqB1 ASP 247 HB2 -0.00 0.06 0.11 -0.04 2.71 2.83 2bpqB1 ASP 247 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 2bpqB1 ASP 248 H -0.07 -0.06 -0.41 -0.55 8.40 7.32 2bpqB1 ASP 248 HA -0.02 0.26 0.78 -0.75 4.63 4.90 2bpqB1 ASP 248 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 2bpqB1 ASP 248 HB3 -0.02 0.04 0.00 -0.04 2.70 2.68 2bpqB1 GLY 249 H -0.21 0.58 -0.27 -0.55 8.43 7.99 2bpqB1 GLY 249 HA2 -0.06 0.09 0.29 -0.51 4.01 3.82 2bpqB1 GLY 249 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 2bpqB1 LEU 250 H -0.13 -0.09 -0.31 -0.55 8.37 7.30 2bpqB1 LEU 250 HA -0.05 0.07 0.34 -0.75 4.35 3.95 2bpqB1 LEU 250 HB2 -0.07 -0.10 0.07 -0.04 1.64 1.49 2bpqB1 LEU 250 HB3 -0.05 0.01 -0.09 -0.04 1.64 1.47 2bpqB1 LEU 250 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 2bpqB1 LEU 250 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2bpqB1 LEU 250 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2bpqB1 ASP 251 H -0.02 0.10 0.02 -0.55 8.40 7.95 2bpqB1 ASP 251 HA 0.07 0.37 0.63 -0.75 4.63 4.95 2bpqB1 ASP 251 HB2 0.04 -0.05 -0.18 -0.04 2.71 2.48 2bpqB1 ASP 251 HB3 -0.01 0.12 -0.08 -0.04 2.70 2.68 2bpqB1 GLU 252 H -0.01 0.19 -0.68 -0.55 8.60 7.56 2bpqB1 GLU 252 HA 0.04 0.17 0.27 -0.75 4.29 4.01 2bpqB1 GLU 252 HB2 -0.00 -0.01 -0.26 -0.04 2.09 1.78 2bpqB1 GLU 252 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 2bpqB1 GLU 252 HG2 0.01 -0.20 -0.59 -0.04 2.34 1.53 2bpqB1 GLU 252 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 2bpqB1 LEU 253 H 0.01 0.19 -0.04 -0.55 8.37 7.99 2bpqB1 LEU 253 HA 0.00 0.01 0.57 -0.75 4.35 4.18 2bpqB1 LEU 253 HB2 -0.03 0.01 -0.03 -0.04 1.64 1.54 2bpqB1 LEU 253 HB3 -0.06 0.09 -0.13 -0.04 1.64 1.50 2bpqB1 LEU 253 HG 0.00 -0.04 -0.08 -0.04 1.64 1.48 2bpqB1 LEU 253 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.76 2bpqB1 LEU 253 HD23 -0.14 -0.00 -0.13 -0.04 0.89 0.58 2bpqB1 THR 254 H 0.01 0.09 0.09 -0.55 8.28 7.91 2bpqB1 THR 254 HA -0.02 0.18 0.55 -0.75 4.39 4.33 2bpqB1 THR 254 HB -0.04 0.01 0.02 -0.04 4.32 4.28 2bpqB1 THR 254 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 2bpqB1 THR 255 H -0.02 0.11 0.11 -0.55 8.28 7.93 2bpqB1 THR 255 HA -0.02 0.28 0.78 -0.75 4.39 4.68 2bpqB1 THR 255 HB 0.01 0.15 0.11 -0.04 4.32 4.56 2bpqB1 THR 255 HG23 -0.15 0.01 -0.20 -0.04 1.22 0.83 2bpqB1 THR 256 H -0.01 -0.03 0.00 -0.55 8.28 7.70 2bpqB1 THR 256 HA 0.01 0.22 0.78 -0.75 4.39 4.64 2bpqB1 THR 256 HB -0.00 0.14 0.14 -0.04 4.32 4.55 2bpqB1 THR 256 HG23 -0.01 -0.06 -0.29 -0.04 1.22 0.83 2bpqB1 THR 257 H -0.00 0.20 -0.21 -0.55 8.28 7.72 2bpqB1 THR 257 HA -0.01 0.13 0.44 -0.75 4.39 4.20 2bpqB1 THR 257 HB -0.01 0.22 -0.21 -0.04 4.32 4.28 2bpqB1 THR 257 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 2bpqB1 THR 258 H -0.01 0.12 0.14 -0.55 8.28 7.98 2bpqB1 THR 258 HA 0.01 0.27 0.85 -0.75 4.39 4.76 2bpqB1 THR 258 HB 0.00 0.06 0.11 -0.04 4.32 4.44 2bpqB1 THR 258 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.12 2bpqB1 SER 259 H 0.11 0.58 0.45 -0.55 8.46 9.05 2bpqB1 SER 259 HA 0.02 -0.04 1.01 -0.75 4.49 4.73 2bpqB1 SER 259 HB2 0.13 0.02 -0.01 -0.04 3.95 4.05 2bpqB1 SER 259 HB3 0.06 0.13 -0.10 -0.04 3.93 3.98 2bpqB1 THR 260 H 0.04 0.71 0.32 -0.55 8.28 8.79 2bpqB1 THR 260 HA -0.14 0.28 1.05 -0.75 4.39 4.83 2bpqB1 THR 260 HB -0.05 0.02 0.13 -0.04 4.32 4.38 2bpqB1 THR 260 HG23 -0.97 0.00 -0.11 -0.04 1.22 0.10 2bpqB1 ILE 261 H -0.21 0.69 0.31 -0.55 8.25 8.49 2bpqB1 ILE 261 HA 0.12 0.34 1.03 -0.75 4.18 4.92 2bpqB1 ILE 261 HB 0.09 -0.05 -0.02 -0.04 1.89 1.87 2bpqB1 ILE 261 HG12 0.11 0.03 -0.23 -0.04 1.49 1.36 2bpqB1 ILE 261 HG13 0.12 -0.09 -0.47 -0.04 1.21 0.74 2bpqB1 ILE 261 HG23 0.26 -0.00 -0.31 -0.04 0.93 0.83 2bpqB1 ILE 261 HD13 0.21 0.00 -0.17 -0.04 0.88 0.89 2bpqB1 TRP 262 H 0.59 0.71 0.20 -0.55 7.97 8.92 2bpqB1 TRP 262 HA 0.03 0.18 0.88 -0.75 4.62 4.96 2bpqB1 TRP 262 HB2 0.07 -0.00 0.16 -0.04 3.23 3.42 2bpqB1 TRP 262 HB3 0.05 0.02 -0.04 -0.04 3.23 3.23 2bpqB1 TRP 262 HD1 0.03 0.01 -0.11 -0.04 7.22 7.11 2bpqB1 TRP 262 HE1 0.03 0.00 -0.06 -0.04 10.20 10.13 2bpqB1 TRP 262 HE3 0.09 0.24 -0.22 -0.04 7.59 7.65 2bpqB1 TRP 262 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 2bpqB1 TRP 262 HZ3 0.12 0.03 -0.27 -0.04 7.13 6.97 2bpqB1 TRP 262 HH2 -0.00 -0.05 -0.07 -0.04 7.19 7.02 2bpqB1 ARG 263 H 0.04 0.75 0.22 -0.55 8.46 8.92 2bpqB1 ARG 263 HA 0.13 0.00 0.76 -0.75 4.34 4.48 2bpqB1 ARG 263 HB2 -0.13 0.00 0.02 -0.04 1.90 1.74 2bpqB1 ARG 263 HB3 -0.12 0.00 0.19 -0.04 1.80 1.83 2bpqB1 ARG 263 HG2 0.04 0.00 -0.33 -0.04 1.67 1.34 2bpqB1 ARG 263 HG3 0.16 0.02 -0.07 -0.04 1.67 1.74 2bpqB1 ARG 263 HD2 -0.65 0.00 -0.06 -0.04 3.22 2.47 2bpqB1 ARG 263 HD3 -0.17 0.00 -0.08 -0.04 3.22 2.93 2bpqB1 VAL 264 H 0.09 0.79 0.40 -0.55 8.24 8.97 2bpqB1 VAL 264 HA 0.08 0.31 0.99 -0.75 4.13 4.76 2bpqB1 VAL 264 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 2bpqB1 VAL 264 HG13 0.10 0.04 -0.33 -0.04 0.97 0.75 2bpqB1 VAL 264 HG23 0.16 -0.01 -0.15 -0.04 0.95 0.90 2bpqB1 ALA 265 H 0.05 0.64 0.31 -0.55 8.40 8.85 2bpqB1 ALA 265 HA 0.03 0.21 0.64 -0.75 4.34 4.47 2bpqB1 ALA 265 HB3 0.04 0.01 -0.10 -0.04 1.41 1.33 2bpqB1 ALA 266 H 0.02 0.30 0.10 -0.55 8.40 8.28 2bpqB1 ALA 266 HA 0.02 0.12 0.35 -0.75 4.34 4.07 2bpqB1 ALA 266 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2bpqB1 GLY 267 H 0.04 0.15 -0.19 -0.55 8.43 7.88 2bpqB1 GLY 267 HA2 0.04 0.25 0.36 -0.51 4.01 4.15 2bpqB1 GLY 267 HA3 0.03 0.03 0.43 -0.51 4.01 4.00 2bpqB1 SER 268 H 0.04 0.50 -0.23 -0.55 8.46 8.23 2bpqB1 SER 268 HA 0.04 0.14 0.97 -0.75 4.49 4.89 2bpqB1 SER 268 HB2 0.03 -0.09 0.05 -0.04 3.95 3.90 2bpqB1 SER 268 HB3 0.03 0.05 -0.12 -0.04 3.93 3.84 2bpqB1 VAL 269 H 0.06 0.16 0.16 -0.55 8.24 8.07 2bpqB1 VAL 269 HA 0.10 0.36 0.90 -0.75 4.13 4.74 2bpqB1 VAL 269 HB 0.13 -0.04 0.04 -0.04 2.12 2.21 2bpqB1 VAL 269 HG13 0.31 -0.03 -0.25 -0.04 0.97 0.96 2bpqB1 VAL 269 HG23 0.10 0.02 -0.30 -0.04 0.95 0.73 2bpqB1 ASP 270 H 0.05 0.66 0.28 -0.55 8.40 8.84 2bpqB1 ASP 270 HA -0.00 0.00 0.85 -0.75 4.63 4.72 2bpqB1 ASP 270 HB2 -0.09 0.00 0.15 -0.04 2.71 2.73 2bpqB1 ASP 270 HB3 -0.11 0.00 -0.02 -0.04 2.70 2.53 2bpqB1 LYS 271 H -0.05 0.21 0.14 -0.55 8.42 8.15 2bpqB1 LYS 271 HA -0.38 0.31 1.07 -0.75 4.32 4.57 2bpqB1 LYS 271 HB2 -0.18 -0.02 0.04 -0.04 1.87 1.66 2bpqB1 LYS 271 HB3 -0.14 -0.01 0.14 -0.04 1.79 1.74 2bpqB1 LYS 271 HG2 -0.42 0.01 -0.16 -0.04 1.46 0.85 2bpqB1 LYS 271 HG3 -1.29 0.02 -0.04 -0.04 1.46 0.11 2bpqB1 LYS 271 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.47 2bpqB1 LYS 271 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2bpqB1 LYS 271 HE2 -0.20 -0.00 -0.10 -0.04 2.99 2.65 2bpqB1 LYS 271 HE3 -0.20 -0.02 -0.07 -0.04 2.99 2.67 2bpqB1 LEU 272 H -0.31 0.66 0.42 -0.55 8.37 8.60 2bpqB1 LEU 272 HA -0.14 0.14 0.73 -0.75 4.35 4.32 2bpqB1 LEU 272 HB2 -0.12 -0.01 0.16 -0.04 1.64 1.63 2bpqB1 LEU 272 HB3 -0.19 0.07 -0.15 -0.04 1.64 1.33 2bpqB1 LEU 272 HG -0.15 0.05 0.02 -0.04 1.64 1.51 2bpqB1 LEU 272 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.70 2bpqB1 LEU 272 HD23 -0.50 -0.00 -0.14 -0.04 0.89 0.21 2bpqB1 THR 273 H -0.05 0.19 0.22 -0.55 8.28 8.10 2bpqB1 THR 273 HA -0.02 0.31 1.06 -0.75 4.39 4.99 2bpqB1 THR 273 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 2bpqB1 THR 273 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2bpqB1 PHE 274 H 0.14 0.67 0.38 -0.55 8.34 8.98 2bpqB1 PHE 274 HA 0.02 0.17 0.90 -0.75 4.62 4.95 2bpqB1 PHE 274 HB2 0.09 0.05 -0.18 -0.04 3.15 3.07 2bpqB1 PHE 274 HB3 -0.01 -0.08 0.06 -0.04 3.06 2.98 2bpqB1 PHE 274 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 2bpqB1 PHE 274 HE2 -1.23 0.03 -0.13 -0.04 7.38 6.01 2bpqB1 PHE 274 HZ -1.20 0.05 -0.12 -0.04 7.32 6.01 2bpqB1 ASP 275 H -0.53 0.26 0.10 -0.55 8.40 7.69 2bpqB1 ASP 275 HA -0.16 0.24 0.99 -0.75 4.63 4.94 2bpqB1 ASP 275 HB2 -0.14 0.04 -0.04 -0.04 2.71 2.52 2bpqB1 ASP 275 HB3 -0.25 0.01 0.16 -0.04 2.70 2.59 2bpqB1 PRO 276 HA -0.06 0.10 0.30 -0.51 4.44 4.28 2bpqB1 PRO 276 HB2 0.10 0.04 -0.04 -0.04 2.28 2.34 2bpqB1 PRO 276 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 2bpqB1 PRO 276 HG2 0.02 0.04 -0.03 -0.04 2.03 2.03 2bpqB1 PRO 276 HG3 0.03 0.29 0.14 -0.04 2.03 2.45 2bpqB1 PRO 276 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 2bpqB1 PRO 276 HD3 0.06 0.16 0.09 -0.04 3.65 3.92 2bpqB1 ALA 277 H -0.07 0.09 -0.39 -0.55 8.40 7.48 2bpqB1 ALA 277 HA 0.03 0.22 0.39 -0.75 4.34 4.24 2bpqB1 ALA 277 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.33 2bpqB1 GLY 278 H -0.26 0.34 -0.32 -0.55 8.43 7.64 2bpqB1 GLY 278 HA2 -0.31 0.04 0.39 -0.51 4.01 3.63 2bpqB1 GLY 278 HA3 -0.57 0.05 0.28 -0.51 4.01 3.27 2bpqB1 PHE 279 H -0.03 0.39 -0.57 -0.55 8.34 7.57 2bpqB1 PHE 279 HA -0.05 0.18 0.73 -0.75 4.62 4.73 2bpqB1 PHE 279 HB2 0.26 0.02 0.03 -0.04 3.15 3.42 2bpqB1 PHE 279 HB3 0.07 0.02 0.11 -0.04 3.06 3.22 2bpqB1 PHE 279 HD2 -0.09 0.00 -0.07 -0.04 7.28 7.08 2bpqB1 PHE 279 HE2 -0.36 -0.02 -0.08 -0.04 7.38 6.89 2bpqB1 PHE 279 HZ -0.19 -0.04 -0.05 -0.04 7.32 7.00 2bpqB1 GLY 280 H -0.06 0.47 -0.14 -0.55 8.43 8.15 2bpqB1 GLY 280 HA2 -0.08 0.03 0.26 -0.51 4.01 3.70 2bpqB1 GLY 280 HA3 -0.15 0.12 0.48 -0.51 4.01 3.95 2bpqB1 PHE 281 H 0.14 0.25 -0.14 -0.55 8.34 8.05 2bpqB1 PHE 281 HA 0.03 0.08 0.52 -0.75 4.62 4.48 2bpqB1 PHE 281 HB2 0.04 -0.06 -0.16 -0.04 3.15 2.93 2bpqB1 PHE 281 HB3 0.04 0.06 -0.15 -0.04 3.06 2.96 2bpqB1 PHE 281 HD2 0.09 0.02 -0.04 -0.04 7.28 7.32 2bpqB1 PHE 281 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.37 2bpqB1 PHE 281 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 2bpqB1 ALA 282 H 0.11 0.13 0.14 -0.55 8.40 8.23 2bpqB1 ALA 282 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2bpqB1 ALA 282 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 2bpqB1 ARG 283 H 0.03 0.06 0.14 -0.55 8.46 8.14 2bpqB1 ARG 283 HA 0.03 0.29 0.66 -0.75 4.34 4.56 2bpqB1 ARG 283 HB2 0.01 -0.07 0.16 -0.04 1.90 1.96 2bpqB1 ARG 283 HB3 0.01 0.09 0.04 -0.04 1.80 1.89 2bpqB1 ARG 283 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2bpqB1 ARG 283 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 2bpqB1 ARG 283 HD2 0.00 0.25 -0.18 -0.04 3.22 3.25 2bpqB1 ARG 283 HD3 0.01 0.06 -0.25 -0.04 3.22 2.99 2bpqB1 ALA 284 H 0.02 0.46 0.14 -0.55 8.40 8.48 2bpqB1 ALA 284 HA 0.02 0.17 0.77 -0.75 4.34 4.54 2bpqB1 ALA 284 HB3 0.02 -0.03 -0.05 -0.04 1.41 1.31 2bpqB1 GLN 285 H 0.01 0.15 0.14 -0.55 8.47 8.22 2bpqB1 GLN 285 HA 0.00 0.23 0.86 -0.75 4.36 4.70 2bpqB1 GLN 285 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 2bpqB1 GLN 285 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 2bpqB1 GLN 285 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 2bpqB1 GLN 285 HG3 0.01 0.04 0.01 -0.04 2.39 2.40 2bpqB1 GLN 285 HE21 0.00 0.04 -0.07 -0.04 6.97 6.90 2bpqB1 GLN 285 HE22 0.01 0.02 -0.18 -0.04 7.69 7.49 2bpqB1 LEU 286 H 0.00 0.24 0.16 -0.55 8.37 8.22 2bpqB1 LEU 286 HA -0.00 0.03 0.28 -0.75 4.35 3.91 2bpqB1 LEU 286 HB2 -0.00 0.04 0.16 -0.04 1.64 1.80 2bpqB1 LEU 286 HB3 -0.00 0.04 0.12 -0.04 1.64 1.75 2bpqB1 LEU 286 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2bpqB1 LEU 286 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.85 2bpqB1 LEU 286 HD23 -0.01 0.03 0.02 -0.04 0.89 0.90 2bpqB1 ASP 287 H 0.00 0.10 -0.13 -0.55 8.40 7.82 2bpqB1 ASP 287 HA 0.00 0.11 0.34 -0.75 4.63 4.33 2bpqB1 ASP 287 HB2 0.00 0.07 0.11 -0.04 2.71 2.86 2bpqB1 ASP 287 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 2bpqB1 GLN 288 H 0.00 0.33 -0.48 -0.55 8.47 7.78 2bpqB1 GLN 288 HA 0.01 0.13 0.48 -0.75 4.36 4.22 2bpqB1 GLN 288 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 2bpqB1 GLN 288 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 2bpqB1 GLN 288 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 2bpqB1 GLN 288 HG3 0.01 -0.09 0.01 -0.04 2.39 2.27 2bpqB1 GLN 288 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 2bpqB1 GLN 288 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 2bpqB1 LEU 289 H 0.00 0.41 -0.22 -0.55 8.37 8.02 2bpqB1 LEU 289 HA 0.00 0.12 0.58 -0.75 4.35 4.30 2bpqB1 LEU 289 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 2bpqB1 LEU 289 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 2bpqB1 LEU 289 HG 0.00 0.05 -0.13 -0.04 1.64 1.52 2bpqB1 LEU 289 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2bpqB1 LEU 289 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 2bpqB1 ALA 290 H 0.00 0.17 -0.31 -0.55 8.40 7.72 2bpqB1 ALA 290 HA 0.00 -0.05 0.34 -0.75 4.34 3.87 2bpqB1 ALA 290 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 2bpqB1 GLY 291 H 0.00 0.12 0.24 -0.55 8.43 8.25 2bpqB1 GLY 291 HA2 0.00 0.08 0.60 -0.51 4.01 4.19 2bpqB1 GLY 291 HA3 0.01 -0.08 0.39 -0.51 4.01 3.81 2bpqB1 GLY 292 H 0.00 0.05 0.04 -0.55 8.43 7.98 2bpqB1 GLY 292 HA2 0.00 0.24 0.61 -0.51 4.01 4.35 2bpqB1 GLY 292 HA3 0.00 -0.03 0.38 -0.51 4.01 3.85 2bpqB1 ASP 293 H -0.00 0.12 0.14 -0.55 8.40 8.11 2bpqB1 ASP 293 HA 0.00 0.27 0.73 -0.75 4.63 4.87 2bpqB1 ASP 293 HB2 -0.00 -0.05 0.20 -0.04 2.71 2.82 2bpqB1 ASP 293 HB3 0.00 0.14 0.12 -0.04 2.70 2.92 2bpqB1 ALA 294 H -0.01 0.22 0.13 -0.55 8.40 8.19 2bpqB1 ALA 294 HA -0.02 0.04 0.25 -0.75 4.34 3.85 2bpqB1 ALA 294 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.38 2bpqB1 GLN 295 H -0.02 0.05 -0.19 -0.55 8.47 7.77 2bpqB1 GLN 295 HA -0.02 0.20 0.41 -0.75 4.36 4.20 2bpqB1 GLN 295 HB2 -0.01 0.01 -0.05 -0.04 2.15 2.06 2bpqB1 GLN 295 HB3 -0.02 0.12 0.05 -0.04 2.02 2.13 2bpqB1 GLN 295 HG2 -0.01 -0.14 0.06 -0.04 2.40 2.26 2bpqB1 GLN 295 HG3 -0.01 0.09 0.01 -0.04 2.39 2.44 2bpqB1 GLN 295 HE21 -0.03 0.09 -0.02 -0.04 6.97 6.98 2bpqB1 GLN 295 HE22 -0.02 -0.06 0.02 -0.04 7.69 7.59 2bpqB1 ALA 296 H -0.01 -0.00 -0.22 -0.55 8.40 7.63 2bpqB1 ALA 296 HA -0.01 0.13 0.48 -0.75 4.34 4.20 2bpqB1 ALA 296 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2bpqB1 ASN 297 H -0.01 0.60 -0.17 -0.55 8.53 8.40 2bpqB1 ASN 297 HA -0.00 0.01 0.42 -0.75 4.76 4.44 2bpqB1 ASN 297 HB2 -0.02 0.13 0.05 -0.04 2.88 3.00 2bpqB1 ASN 297 HB3 -0.01 0.01 -0.08 -0.04 2.79 2.67 2bpqB1 ASN 297 HD21 0.00 0.06 -0.09 -0.04 7.03 6.96 2bpqB1 ASN 297 HD22 -0.01 -0.04 -0.15 -0.04 7.74 7.51 2bpqB1 ALA 298 H -0.02 0.44 -0.19 -0.55 8.40 8.08 2bpqB1 ALA 298 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2bpqB1 ALA 298 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 2bpqB1 ALA 299 H -0.01 0.37 -0.32 -0.55 8.40 7.89 2bpqB1 ALA 299 HA -0.01 0.09 0.51 -0.75 4.34 4.17 2bpqB1 ALA 299 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2bpqB1 ALA 300 H -0.00 0.43 -0.12 -0.55 8.40 8.16 2bpqB1 ALA 300 HA 0.01 0.01 0.45 -0.75 4.34 4.05 2bpqB1 ALA 300 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2bpqB1 VAL 301 H 0.00 0.52 -0.18 -0.55 8.24 8.03 2bpqB1 VAL 301 HA 0.02 -0.03 0.35 -0.75 4.13 3.71 2bpqB1 VAL 301 HB -0.00 0.17 0.12 -0.04 2.12 2.36 2bpqB1 VAL 301 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 2bpqB1 VAL 301 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2bpqB1 ARG 302 H 0.00 0.44 -0.25 -0.55 8.46 8.10 2bpqB1 ARG 302 HA 0.01 0.04 0.41 -0.75 4.34 4.05 2bpqB1 ARG 302 HB2 -0.00 0.07 0.17 -0.04 1.90 2.11 2bpqB1 ARG 302 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 2bpqB1 ARG 302 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 2bpqB1 ARG 302 HG3 -0.00 0.07 0.05 -0.04 1.67 1.75 2bpqB1 ARG 302 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 2bpqB1 ARG 302 HD3 -0.01 0.04 0.00 -0.04 3.22 3.22 2bpqB1 ALA 303 H 0.01 0.50 -0.15 -0.55 8.40 8.20 2bpqB1 ALA 303 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2bpqB1 ALA 303 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2bpqB1 VAL 304 H 0.01 0.70 -0.09 -0.55 8.24 8.31 2bpqB1 VAL 304 HA 0.02 0.07 0.29 -0.75 4.13 3.75 2bpqB1 VAL 304 HB 0.02 0.10 0.12 -0.04 2.12 2.31 2bpqB1 VAL 304 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 2bpqB1 VAL 304 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.84 2bpqB1 LEU 305 H 0.02 0.68 -0.01 -0.55 8.37 8.51 2bpqB1 LEU 305 HA 0.02 0.00 0.43 -0.75 4.35 4.05 2bpqB1 LEU 305 HB2 0.02 0.22 0.12 -0.04 1.64 1.96 2bpqB1 LEU 305 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2bpqB1 LEU 305 HG 0.03 -0.10 -0.27 -0.04 1.64 1.26 2bpqB1 LEU 305 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2bpqB1 LEU 305 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 2bpqB1 GLY 306 H 0.01 0.36 -0.47 -0.55 8.43 7.78 2bpqB1 GLY 306 HA2 0.01 0.05 0.60 -0.51 4.01 4.16 2bpqB1 GLY 306 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2bpqB1 GLY 307 H 0.02 0.33 -0.40 -0.55 8.43 7.83 2bpqB1 GLY 307 HA2 0.02 0.01 0.18 -0.51 4.01 3.71 2bpqB1 GLY 307 HA3 0.01 0.11 0.60 -0.51 4.01 4.22 2bpqB1 ALA 308 H 0.01 0.51 0.07 -0.55 8.40 8.44 2bpqB1 ALA 308 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2bpqB1 ALA 308 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 2bpqB1 ARG 309 H 0.02 0.11 0.23 -0.55 8.46 8.26 2bpqB1 ARG 309 HA 0.03 0.14 0.80 -0.75 4.34 4.56 2bpqB1 ARG 309 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2bpqB1 ARG 309 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 2bpqB1 ARG 309 HG2 0.02 0.05 -0.10 -0.04 1.67 1.60 2bpqB1 ARG 309 HG3 0.02 0.16 0.05 -0.04 1.67 1.86 2bpqB1 ARG 309 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 2bpqB1 ARG 309 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 2bpqB1 GLY 310 H 0.05 0.23 0.21 -0.55 8.43 8.37 2bpqB1 GLY 310 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 2bpqB1 GLY 310 HA3 0.03 0.20 0.75 -0.51 4.01 4.49 2bpqB1 PRO 311 HA 0.05 0.09 0.37 -0.51 4.44 4.44 2bpqB1 PRO 311 HB2 0.02 0.13 -0.08 -0.04 2.28 2.31 2bpqB1 PRO 311 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2bpqB1 PRO 311 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 2bpqB1 PRO 311 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 2bpqB1 PRO 311 HD2 0.02 0.17 0.21 -0.04 3.68 4.04 2bpqB1 PRO 311 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 2bpqB1 VAL 312 H 0.02 0.17 -0.27 -0.55 8.24 7.61 2bpqB1 VAL 312 HA 0.01 0.07 0.36 -0.75 4.13 3.82 2bpqB1 VAL 312 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 2bpqB1 VAL 312 HG13 0.01 0.00 -0.20 -0.04 0.97 0.75 2bpqB1 VAL 312 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2bpqB1 ARG 313 H 0.03 0.13 -0.21 -0.55 8.46 7.86 2bpqB1 ARG 313 HA 0.04 0.06 0.40 -0.75 4.34 4.09 2bpqB1 ARG 313 HB2 0.04 0.25 0.12 -0.04 1.90 2.26 2bpqB1 ARG 313 HB3 0.05 -0.10 0.15 -0.04 1.80 1.87 2bpqB1 ARG 313 HG2 0.08 -0.08 -0.31 -0.04 1.67 1.32 2bpqB1 ARG 313 HG3 0.05 0.06 -0.01 -0.04 1.67 1.73 2bpqB1 ARG 313 HD2 0.04 0.20 -0.07 -0.04 3.22 3.34 2bpqB1 ARG 313 HD3 0.06 -0.15 0.02 -0.04 3.22 3.10 2bpqB1 ASP 314 H 0.08 0.46 -0.22 -0.55 8.40 8.17 2bpqB1 ASP 314 HA 0.27 0.05 0.29 -0.75 4.63 4.47 2bpqB1 ASP 314 HB2 0.09 0.07 0.10 -0.04 2.71 2.94 2bpqB1 ASP 314 HB3 0.15 -0.02 -0.07 -0.04 2.70 2.72 2bpqB1 ALA 315 H -0.00 0.50 -0.18 -0.55 8.40 8.17 2bpqB1 ALA 315 HA -0.12 0.01 0.34 -0.75 4.34 3.81 2bpqB1 ALA 315 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2bpqB1 VAL 316 H 0.00 0.56 -0.19 -0.55 8.24 8.06 2bpqB1 VAL 316 HA -0.00 -0.02 0.47 -0.75 4.13 3.83 2bpqB1 VAL 316 HB 0.02 0.13 0.14 -0.04 2.12 2.37 2bpqB1 VAL 316 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.63 2bpqB1 VAL 316 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 2bpqB1 VAL 317 H 0.04 0.67 -0.03 -0.55 8.24 8.37 2bpqB1 VAL 317 HA 0.04 0.03 0.39 -0.75 4.13 3.84 2bpqB1 VAL 317 HB 0.19 0.09 0.10 -0.04 2.12 2.46 2bpqB1 VAL 317 HG13 0.21 -0.02 -0.12 -0.04 0.97 1.00 2bpqB1 VAL 317 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2bpqB1 LEU 318 H -0.10 0.60 -0.16 -0.55 8.37 8.16 2bpqB1 LEU 318 HA 0.07 0.02 0.39 -0.75 4.35 4.09 2bpqB1 LEU 318 HB2 -0.59 0.07 0.04 -0.04 1.64 1.12 2bpqB1 LEU 318 HB3 -0.17 0.10 0.05 -0.04 1.64 1.58 2bpqB1 LEU 318 HG -0.05 -0.07 -0.25 -0.04 1.64 1.24 2bpqB1 LEU 318 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2bpqB1 LEU 318 HD23 -0.12 -0.01 -0.23 -0.04 0.89 0.49 2bpqB1 ASN 319 H -0.02 0.53 -0.16 -0.55 8.53 8.32 2bpqB1 ASN 319 HA 0.01 -0.03 0.54 -0.75 4.76 4.53 2bpqB1 ASN 319 HB2 -0.01 0.15 0.12 -0.04 2.88 3.11 2bpqB1 ASN 319 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.70 2bpqB1 ASN 319 HD21 -0.02 0.30 0.07 -0.04 7.03 7.34 2bpqB1 ASN 319 HD22 -0.03 0.45 0.09 -0.04 7.74 8.21 2bpqB1 ALA 320 H -0.01 0.72 -0.03 -0.55 8.40 8.53 2bpqB1 ALA 320 HA -0.06 0.04 0.53 -0.75 4.34 4.11 2bpqB1 ALA 320 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 2bpqB1 ALA 321 H -0.03 0.67 -0.22 -0.55 8.40 8.28 2bpqB1 ALA 321 HA -0.21 0.05 0.32 -0.75 4.34 3.75 2bpqB1 ALA 321 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 2bpqB1 GLY 322 H -0.12 0.51 -0.20 -0.55 8.43 8.07 2bpqB1 GLY 322 HA2 -1.02 -0.04 0.37 -0.51 4.01 2.81 2bpqB1 GLY 322 HA3 -0.13 -0.01 0.30 -0.51 4.01 3.66 2bpqB1 ALA 323 H -0.14 0.55 -0.17 -0.55 8.40 8.09 2bpqB1 ALA 323 HA -0.11 -0.02 0.44 -0.75 4.34 3.89 2bpqB1 ALA 323 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2bpqB1 ILE 324 H -0.22 0.51 -0.15 -0.55 8.25 7.85 2bpqB1 ILE 324 HA -0.13 0.09 0.50 -0.75 4.18 3.90 2bpqB1 ILE 324 HB -0.23 0.03 0.21 -0.04 1.89 1.85 2bpqB1 ILE 324 HG12 -0.17 0.04 -0.01 -0.04 1.49 1.31 2bpqB1 ILE 324 HG13 -0.15 0.08 0.03 -0.04 1.21 1.12 2bpqB1 ILE 324 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.66 2bpqB1 ILE 324 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.66 2bpqB1 VAL 325 H -0.51 0.71 -0.05 -0.55 8.24 7.84 2bpqB1 VAL 325 HA -0.33 -0.01 0.43 -0.75 4.13 3.47 2bpqB1 VAL 325 HB -0.89 0.11 0.09 -0.04 2.12 1.40 2bpqB1 VAL 325 HG13 -0.46 -0.02 -0.20 -0.04 0.97 0.24 2bpqB1 VAL 325 HG23 -1.64 0.01 -0.22 -0.04 0.95 -0.94 2bpqB1 ALA 326 H -0.19 0.48 -0.21 -0.55 8.40 7.94 2bpqB1 ALA 326 HA -0.03 -0.02 0.29 -0.75 4.34 3.82 2bpqB1 ALA 326 HB3 -0.06 0.05 0.10 -0.04 1.41 1.45 2bpqB1 HIS 327 H -0.00 0.52 -0.22 -0.55 8.41 8.16 2bpqB1 HIS 327 HA -0.07 0.06 0.38 -0.75 4.63 4.24 2bpqB1 HIS 327 HB2 -0.09 0.03 0.07 -0.04 3.26 3.23 2bpqB1 HIS 327 HB3 -0.11 0.06 0.20 -0.04 3.20 3.31 2bpqB1 HIS 327 HD2 -0.06 0.41 0.08 -0.04 6.97 7.35 2bpqB1 HIS 327 HE1 -0.05 -0.06 -0.06 -0.04 7.75 7.54 2bpqB1 ALA 328 H -0.02 0.58 -0.16 -0.55 8.40 8.26 2bpqB1 ALA 328 HA -0.10 -0.01 0.39 -0.75 4.34 3.88 2bpqB1 ALA 328 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 2bpqB1 GLY 329 H -0.06 0.43 -0.48 -0.55 8.43 7.77 2bpqB1 GLY 329 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2bpqB1 GLY 329 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 2bpqB1 LEU 330 H -0.13 0.51 -0.41 -0.55 8.37 7.79 2bpqB1 LEU 330 HA -0.05 0.05 0.51 -0.75 4.35 4.10 2bpqB1 LEU 330 HB2 -0.23 0.14 0.15 -0.04 1.64 1.66 2bpqB1 LEU 330 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.45 2bpqB1 LEU 330 HG -0.10 0.06 0.07 -0.04 1.64 1.63 2bpqB1 LEU 330 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 2bpqB1 LEU 330 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2bpqB1 SER 331 H -0.11 0.31 -0.10 -0.55 8.46 8.02 2bpqB1 SER 331 HA -0.05 0.10 0.52 -0.75 4.49 4.31 2bpqB1 SER 331 HB2 -0.11 -0.01 0.05 -0.04 3.95 3.84 2bpqB1 SER 331 HB3 -0.08 0.07 0.13 -0.04 3.93 4.00 2bpqB1 SER 332 H -0.03 0.22 -0.03 -0.55 8.46 8.08 2bpqB1 SER 332 HA -0.01 0.13 0.67 -0.75 4.49 4.53 2bpqB1 SER 332 HB2 0.01 0.06 0.30 -0.04 3.95 4.27 2bpqB1 SER 332 HB3 0.02 0.10 0.40 -0.04 3.93 4.40 2bpqB1 ALA 334 HA 0.05 -0.11 0.23 -0.75 4.34 3.76 2bpqB1 ALA 334 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2bpqB1 GLU 335 H 0.08 0.08 0.08 -0.55 8.60 8.29 2bpqB1 GLU 335 HA 0.17 0.10 0.42 -0.75 4.29 4.23 2bpqB1 GLU 335 HB2 0.11 -0.02 0.12 -0.04 2.09 2.25 2bpqB1 GLU 335 HB3 0.15 -0.08 0.07 -0.04 1.99 2.09 2bpqB1 GLU 335 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 2bpqB1 GLU 335 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 2bpqB1 TRP 336 H 0.41 0.13 0.19 -0.55 7.97 8.15 2bpqB1 TRP 336 HA 0.19 0.15 0.25 -0.75 4.62 4.46 2bpqB1 TRP 336 HB2 0.15 0.10 0.14 -0.04 3.23 3.58 2bpqB1 TRP 336 HB3 0.17 -0.09 0.18 -0.04 3.23 3.44 2bpqB1 TRP 336 HD1 0.18 -0.03 -0.06 -0.04 7.22 7.27 2bpqB1 TRP 336 HE1 0.18 -0.02 -0.06 -0.04 10.20 10.27 2bpqB1 TRP 336 HE3 0.18 0.09 -0.05 -0.04 7.59 7.78 2bpqB1 TRP 336 HZ2 0.33 -0.05 -0.12 -0.04 7.44 7.57 2bpqB1 TRP 336 HZ3 0.16 0.08 -0.11 -0.04 7.13 7.22 2bpqB1 TRP 336 HH2 0.35 -0.02 -0.10 -0.04 7.19 7.38 2bpqB1 LEU 337 H 0.36 0.08 -0.01 -0.55 8.37 8.26 2bpqB1 LEU 337 HA 0.27 0.07 0.43 -0.75 4.35 4.37 2bpqB1 LEU 337 HB2 0.19 0.02 0.10 -0.04 1.64 1.90 2bpqB1 LEU 337 HB3 0.20 0.04 0.02 -0.04 1.64 1.86 2bpqB1 LEU 337 HG 0.35 -0.05 0.05 -0.04 1.64 1.95 2bpqB1 LEU 337 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 2bpqB1 LEU 337 HD23 0.18 0.01 -0.03 -0.04 0.89 1.01 2bpqB1 PRO 338 HA 0.09 0.05 0.53 -0.51 4.44 4.60 2bpqB1 PRO 338 HB2 0.07 0.11 -0.03 -0.04 2.28 2.38 2bpqB1 PRO 338 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 2bpqB1 PRO 338 HG2 0.09 0.03 0.02 -0.04 2.03 2.13 2bpqB1 PRO 338 HG3 0.09 0.05 0.02 -0.04 2.03 2.15 2bpqB1 PRO 338 HD2 0.17 0.04 -0.37 -0.04 3.68 3.47 2bpqB1 PRO 338 HD3 0.15 0.04 0.05 -0.04 3.65 3.85 2bpqB1 ALA 339 H 0.06 0.62 -0.22 -0.55 8.40 8.31 2bpqB1 ALA 339 HA -0.08 0.03 0.46 -0.75 4.34 4.00 2bpqB1 ALA 339 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.26 2bpqB1 TRP 340 H -0.03 0.54 -0.11 -0.55 7.97 7.82 2bpqB1 TRP 340 HA -0.35 0.03 0.51 -0.75 4.62 4.05 2bpqB1 TRP 340 HB2 -0.29 0.13 0.19 -0.04 3.23 3.21 2bpqB1 TRP 340 HB3 -1.02 -0.05 -0.05 -0.04 3.23 2.08 2bpqB1 TRP 340 HD1 -1.58 0.19 -0.05 -0.04 7.22 5.74 2bpqB1 TRP 340 HE1 -2.73 -0.02 -0.09 -0.04 10.20 7.32 2bpqB1 TRP 340 HE3 -0.46 -0.01 -0.05 -0.04 7.59 7.02 2bpqB1 TRP 340 HZ2 -0.49 -0.02 -0.08 -0.04 7.44 6.81 2bpqB1 TRP 340 HZ3 -0.25 0.10 -0.01 -0.04 7.13 6.92 2bpqB1 TRP 340 HH2 -0.48 -0.02 -0.04 -0.04 7.19 6.61 2bpqB1 GLU 341 H 0.12 0.54 -0.03 -0.55 8.60 8.68 2bpqB1 GLU 341 HA 0.05 0.02 0.44 -0.75 4.29 4.05 2bpqB1 GLU 341 HB2 0.08 0.06 0.14 -0.04 2.09 2.33 2bpqB1 GLU 341 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 2bpqB1 GLU 341 HG2 0.33 -0.03 0.03 -0.04 2.34 2.63 2bpqB1 GLU 341 HG3 0.28 0.24 0.07 -0.04 2.34 2.90 2bpqB1 GLU 342 H -0.02 0.54 -0.24 -0.55 8.60 8.33 2bpqB1 GLU 342 HA -0.02 0.00 0.50 -0.75 4.29 4.02 2bpqB1 GLU 342 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.11 2bpqB1 GLU 342 HB3 -0.06 0.12 0.16 -0.04 1.99 2.16 2bpqB1 GLU 342 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 2bpqB1 GLU 342 HG3 -0.05 0.02 -0.21 -0.04 2.34 2.05 2bpqB1 GLY 343 H -0.18 0.81 0.04 -0.55 8.43 8.56 2bpqB1 GLY 343 HA2 -0.16 0.03 0.47 -0.51 4.01 3.84 2bpqB1 GLY 343 HA3 -0.30 0.09 0.36 -0.51 4.01 3.64 2bpqB1 LEU 344 H -0.05 0.67 -0.22 -0.55 8.37 8.22 2bpqB1 LEU 344 HA 0.04 0.01 0.44 -0.75 4.35 4.09 2bpqB1 LEU 344 HB2 0.03 0.13 0.10 -0.04 1.64 1.85 2bpqB1 LEU 344 HB3 0.10 -0.06 -0.02 -0.04 1.64 1.62 2bpqB1 LEU 344 HG 0.14 0.03 0.00 -0.04 1.64 1.77 2bpqB1 LEU 344 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2bpqB1 LEU 344 HD23 0.37 -0.01 -0.10 -0.04 0.89 1.10 2bpqB1 ARG 345 H -0.01 0.50 -0.12 -0.55 8.46 8.29 2bpqB1 ARG 345 HA 0.01 -0.02 0.53 -0.75 4.34 4.11 2bpqB1 ARG 345 HB2 0.00 0.02 0.16 -0.04 1.90 2.04 2bpqB1 ARG 345 HB3 -0.01 0.15 0.25 -0.04 1.80 2.14 2bpqB1 ARG 345 HG2 -0.01 0.01 -0.30 -0.04 1.67 1.34 2bpqB1 ARG 345 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.59 2bpqB1 ARG 345 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2bpqB1 ARG 345 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2bpqB1 ARG 346 H -0.04 0.64 -0.11 -0.55 8.46 8.40 2bpqB1 ARG 346 HA -0.03 0.01 0.39 -0.75 4.34 3.96 2bpqB1 ARG 346 HB2 -0.07 0.05 0.14 -0.04 1.90 1.98 2bpqB1 ARG 346 HB3 -0.06 0.05 0.02 -0.04 1.80 1.77 2bpqB1 ARG 346 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.58 2bpqB1 ARG 346 HG3 -0.04 0.08 0.06 -0.04 1.67 1.73 2bpqB1 ARG 346 HD2 -0.05 -0.07 -0.05 -0.04 3.22 3.01 2bpqB1 ARG 346 HD3 -0.08 -0.03 -0.08 -0.04 3.22 2.98 2bpqB1 ALA 347 H -0.04 0.64 -0.05 -0.55 8.40 8.41 2bpqB1 ALA 347 HA -0.03 0.08 0.51 -0.75 4.34 4.14 2bpqB1 ALA 347 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2bpqB1 SER 348 H 0.02 0.62 -0.12 -0.55 8.46 8.44 2bpqB1 SER 348 HA 0.03 -0.04 0.44 -0.75 4.49 4.17 2bpqB1 SER 348 HB2 0.02 0.15 0.19 -0.04 3.95 4.27 2bpqB1 SER 348 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 2bpqB1 ALA 349 H -0.00 0.63 -0.14 -0.55 8.40 8.35 2bpqB1 ALA 349 HA -0.00 -0.05 0.40 -0.75 4.34 3.93 2bpqB1 ALA 349 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2bpqB1 ALA 350 H -0.02 0.68 -0.14 -0.55 8.40 8.37 2bpqB1 ALA 350 HA -0.02 0.03 0.39 -0.75 4.34 3.99 2bpqB1 ALA 350 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 2bpqB1 ILE 351 H 0.00 0.42 -0.29 -0.55 8.25 7.84 2bpqB1 ILE 351 HA 0.01 -0.06 0.52 -0.75 4.18 3.89 2bpqB1 ILE 351 HB 0.02 0.10 0.20 -0.04 1.89 2.16 2bpqB1 ILE 351 HG12 0.02 -0.07 -0.03 -0.04 1.49 1.36 2bpqB1 ILE 351 HG13 0.01 0.14 0.03 -0.04 1.21 1.36 2bpqB1 ILE 351 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 2bpqB1 ILE 351 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2bpqB1 ASP 352 H 0.01 0.68 0.15 -0.55 8.40 8.69 2bpqB1 ASP 352 HA 0.01 0.04 0.22 -0.75 4.63 4.15 2bpqB1 ASP 352 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 2bpqB1 ASP 352 HB3 0.00 -0.05 0.04 -0.04 2.70 2.66 2bpqB1 THR 353 H 0.00 0.72 -0.14 -0.55 8.28 8.31 2bpqB1 THR 353 HA 0.00 0.07 0.72 -0.75 4.39 4.43 2bpqB1 THR 353 HB -0.00 -0.04 0.15 -0.04 4.32 4.38 2bpqB1 THR 353 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 2bpqB1 GLY 354 H 0.00 0.60 -0.30 -0.55 8.43 8.19 2bpqB1 GLY 354 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 2bpqB1 GLY 354 HA3 0.01 0.07 0.66 -0.51 4.01 4.24 2bpqB1 ALA 355 H -0.00 0.17 -0.22 -0.55 8.40 7.80 2bpqB1 ALA 355 HA -0.00 0.02 0.34 -0.75 4.34 3.95 2bpqB1 ALA 355 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 2bpqB1 ALA 356 H 0.00 0.50 -0.10 -0.55 8.40 8.25 2bpqB1 ALA 356 HA 0.00 0.13 0.37 -0.75 4.34 4.09 2bpqB1 ALA 356 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.28 2bpqB1 GLU 357 H 0.02 0.22 -0.05 -0.55 8.60 8.24 2bpqB1 GLU 357 HA 0.03 -0.03 0.39 -0.75 4.29 3.93 2bpqB1 GLU 357 HB2 0.02 0.21 0.06 -0.04 2.09 2.34 2bpqB1 GLU 357 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 2bpqB1 GLU 357 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.15 2bpqB1 GLU 357 HG3 0.02 -0.07 0.00 -0.04 2.34 2.25 2bpqB1 GLN 358 H 0.02 0.54 -0.29 -0.55 8.47 8.19 2bpqB1 GLN 358 HA 0.03 -0.03 0.43 -0.75 4.36 4.05 2bpqB1 GLN 358 HB2 0.01 0.15 0.10 -0.04 2.15 2.37 2bpqB1 GLN 358 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 2bpqB1 GLN 358 HG2 0.01 0.20 0.07 -0.04 2.40 2.64 2bpqB1 GLN 358 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2bpqB1 GLN 358 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2bpqB1 GLN 358 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2bpqB1 LEU 359 H 0.02 0.55 -0.09 -0.55 8.37 8.31 2bpqB1 LEU 359 HA 0.02 0.05 0.54 -0.75 4.35 4.21 2bpqB1 LEU 359 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 2bpqB1 LEU 359 HB3 0.01 0.01 0.16 -0.04 1.64 1.78 2bpqB1 LEU 359 HG -0.06 -0.04 0.03 -0.04 1.64 1.53 2bpqB1 LEU 359 HD13 -0.12 0.01 -0.21 -0.04 0.93 0.57 2bpqB1 LEU 359 HD23 -0.12 -0.02 -0.23 -0.04 0.89 0.48 2bpqB1 LEU 360 H 0.09 0.57 -0.12 -0.55 8.37 8.36 2bpqB1 LEU 360 HA 0.33 -0.02 0.41 -0.75 4.35 4.32 2bpqB1 LEU 360 HB2 0.14 -0.03 0.06 -0.04 1.64 1.77 2bpqB1 LEU 360 HB3 0.08 0.18 0.13 -0.04 1.64 1.99 2bpqB1 LEU 360 HG 0.06 0.03 -0.23 -0.04 1.64 1.46 2bpqB1 LEU 360 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 2bpqB1 LEU 360 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2bpqB1 ALA 361 H 0.07 0.44 -0.18 -0.55 8.40 8.19 2bpqB1 ALA 361 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 2bpqB1 ALA 361 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2bpqB1 ARG 362 H 0.09 0.70 -0.03 -0.55 8.46 8.66 2bpqB1 ARG 362 HA 0.10 -0.05 0.50 -0.75 4.34 4.14 2bpqB1 ARG 362 HB2 0.07 0.15 0.18 -0.04 1.90 2.26 2bpqB1 ARG 362 HB3 0.08 -0.02 0.06 -0.04 1.80 1.88 2bpqB1 ARG 362 HG2 0.05 -0.11 0.05 -0.04 1.67 1.62 2bpqB1 ARG 362 HG3 0.05 0.20 0.10 -0.04 1.67 1.97 2bpqB1 ARG 362 HD2 0.03 0.04 0.05 -0.04 3.22 3.30 2bpqB1 ARG 362 HD3 0.03 -0.09 0.01 -0.04 3.22 3.13 2bpqB1 TRP 363 H 0.29 0.63 -0.19 -0.55 7.97 8.16 2bpqB1 TRP 363 HA 0.04 0.01 0.50 -0.75 4.62 4.41 2bpqB1 TRP 363 HB2 -0.01 0.14 0.08 -0.04 3.23 3.40 2bpqB1 TRP 363 HB3 0.01 0.06 0.13 -0.04 3.23 3.38 2bpqB1 TRP 363 HD1 0.03 -0.02 0.09 -0.04 7.22 7.28 2bpqB1 TRP 363 HE1 0.03 -0.02 -0.11 -0.04 10.20 10.06 2bpqB1 TRP 363 HE3 -0.02 0.04 -0.09 -0.04 7.59 7.48 2bpqB1 TRP 363 HZ2 0.07 -0.05 -0.29 -0.04 7.44 7.13 2bpqB1 TRP 363 HZ3 -0.02 -0.03 -0.11 -0.04 7.13 6.92 2bpqB1 TRP 363 HH2 -0.01 -0.06 -0.16 -0.04 7.19 6.92 2bpqB1 VAL 364 H 0.15 0.68 -0.02 -0.55 8.24 8.51 2bpqB1 VAL 364 HA -0.08 -0.00 0.39 -0.75 4.13 3.69 2bpqB1 VAL 364 HB 0.03 0.08 0.14 -0.04 2.12 2.32 2bpqB1 VAL 364 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.80 2bpqB1 VAL 364 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 2bpqB1 ARG 365 H 0.10 0.71 -0.05 -0.55 8.46 8.67 2bpqB1 ARG 365 HA 0.04 -0.05 0.44 -0.75 4.34 4.02 2bpqB1 ARG 365 HB2 0.07 0.02 0.10 -0.04 1.90 2.04 2bpqB1 ARG 365 HB3 0.12 0.17 0.19 -0.04 1.80 2.23 2bpqB1 ARG 365 HG2 0.07 0.00 -0.23 -0.04 1.67 1.47 2bpqB1 ARG 365 HG3 0.04 -0.08 -0.00 -0.04 1.67 1.59 2bpqB1 ARG 365 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2bpqB1 ARG 365 HD3 0.07 0.06 -0.01 -0.04 3.22 3.31 2bpqB1 PHE 366 H 0.30 0.63 -0.16 -0.55 8.34 8.55 2bpqB1 PHE 366 HA 0.06 -0.03 0.42 -0.75 4.62 4.31 2bpqB1 PHE 366 HB2 0.12 0.05 0.12 -0.04 3.15 3.40 2bpqB1 PHE 366 HB3 0.23 0.15 0.19 -0.04 3.06 3.59 2bpqB1 PHE 366 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 2bpqB1 PHE 366 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.31 2bpqB1 PHE 366 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.28 2bpqB1 GLY 367 H 0.21 0.43 -0.12 -0.55 8.43 8.41 2bpqB1 GLY 367 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.90 2bpqB1 GLY 367 HA3 0.04 -0.07 0.36 -0.51 4.01 3.83 2bpqB1 ARG 368 H -0.01 0.35 -0.34 -0.55 8.46 7.91 2bpqB1 ARG 368 HA -0.04 0.04 0.58 -0.75 4.34 4.16 2bpqB1 ARG 368 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 2bpqB1 ARG 368 HB3 -0.02 -0.12 0.10 -0.04 1.80 1.72 2bpqB1 ARG 368 HG2 -0.03 0.21 0.01 -0.04 1.67 1.82 2bpqB1 ARG 368 HG3 -0.02 -0.11 -0.00 -0.04 1.67 1.50 2bpqB1 ARG 368 HD2 -0.03 -0.09 0.01 -0.04 3.22 3.07 2bpqB1 ARG 368 HD3 -0.04 0.07 -0.13 -0.04 3.22 3.08 2bpqB1 GLN 369 H -0.11 0.34 -0.36 -0.55 8.47 7.79 2bpqB1 GLN 369 HA -0.06 -0.04 0.51 -0.75 4.36 4.02 2bpqB1 GLN 369 HB2 -0.26 0.25 0.06 -0.04 2.15 2.16 2bpqB1 GLN 369 HB3 -0.12 -0.10 -0.03 -0.04 2.02 1.72 2bpqB1 GLN 369 HG2 -0.04 -0.11 0.02 -0.04 2.40 2.23 2bpqB1 GLN 369 HG3 -0.05 0.39 0.09 -0.04 2.39 2.77 2bpqB1 GLN 369 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.90 2bpqB1 GLN 369 HE22 -0.35 0.14 0.05 -0.04 7.69 7.49 2bpqB1 ILE 370 H -0.06 0.09 0.10 -0.55 8.25 7.83 2bpqB1 ILE 370 HA -0.05 0.14 0.72 -0.75 4.18 4.23 2bpqB1 ILE 370 HB -0.03 -0.04 0.20 -0.04 1.89 1.98 2bpqB1 ILE 370 HG12 -0.03 0.04 0.02 -0.04 1.49 1.47 2bpqB1 ILE 370 HG13 -0.03 0.03 0.02 -0.04 1.21 1.18 2bpqB1 ILE 370 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2bpqB1 ILE 370 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 2bpqB1 LEU 371 H -0.08 0.32 0.03 -0.55 8.37 8.09 2bpqB1 LEU 371 HA -0.10 0.08 0.48 -0.75 4.35 4.05 2bpqB1 LEU 371 HB2 -0.10 -0.02 0.12 -0.04 1.64 1.60 2bpqB1 LEU 371 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.41 2bpqB1 LEU 371 HG -0.29 0.15 -0.15 -0.04 1.64 1.30 2bpqB1 LEU 371 HD13 -0.37 0.01 -0.02 -0.04 0.93 0.51 2bpqB1 LEU 371 HD23 -0.59 0.01 -0.07 -0.04 0.89 0.19 2bpqB1 ALA 372 H -0.03 0.22 0.19 -0.55 8.40 8.23 2bpqB1 ALA 372 HA -0.01 0.15 0.87 -0.75 4.34 4.59 2bpqB1 ALA 372 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2bpqB1 ALA 373 H -0.00 0.15 0.06 -0.55 8.40 8.06 2bpqB1 ALA 373 HA 0.01 0.12 0.28 -0.75 4.34 4.00 2bpqB1 ALA 373 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46