============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 8 0.900 -3.772 36.846 -9.389 -99.200 -91.000 PHE 12 1.000 -1.407 41.462 -20.218 -99.200 -91.000 TYR 14 0.840 -7.956 42.166 -13.107 -99.200 -91.000 PHE 28 1.000 -23.028 45.199 -15.507 -99.200 -91.000 TYR 48 0.840 -12.255 39.647 -13.395 -99.200 -91.000 PHE 50 1.000 -4.797 42.291 -23.887 -99.200 -91.000 PHE 64 1.000 -10.731 27.205 -29.010 -99.200 -91.000 TYR 66 0.840 -13.251 28.284 -23.423 -99.200 -91.000 HIS 69 0.900 -5.202 23.438 -16.078 -99.200 -91.000 PHE 76 1.000 4.022 34.398 -16.092 -99.200 -91.000 TRP 90 1.040 11.105 23.536 -20.993 -99.200 -91.000 TRP6 90 1.020 11.447 25.866 -21.190 -99.200 -91.000 TYR 118 0.840 13.101 22.362 -24.839 -99.200 -91.000 PHE 121 1.000 6.480 31.242 -27.331 -99.200 -91.000 PHE 125 1.000 -1.425 37.780 -26.143 -99.200 -91.000 TYR 127 0.840 4.478 44.511 -31.315 -99.200 -91.000 PHE 155 1.000 16.378 57.430 -9.067 -99.200 -91.000 TYR 157 0.840 19.042 51.242 -10.317 -99.200 -91.000 TYR 168 0.840 17.441 40.285 -19.999 -99.200 -91.000 PHE 169 1.000 17.938 44.739 -15.218 -99.200 -91.000 TYR 179 0.840 22.167 40.715 -9.933 -99.200 -91.000 HIS 181 0.900 21.142 50.884 -6.585 -99.200 -91.000 HIS 185 0.900 18.944 49.458 -2.578 -99.200 -91.000 TYR 187 0.840 10.803 47.165 -2.276 -99.200 -91.000 HIS 203 0.900 14.727 57.157 -4.045 -99.200 -91.000 PHE 205 1.000 8.361 47.171 -9.629 -99.200 -91.000 TRP 207 1.040 6.524 44.055 -12.610 -99.200 -91.000 TRP6 207 1.020 7.870 42.276 -11.833 -99.200 -91.000 PHE 214 1.000 -4.074 47.431 -13.672 -99.200 -91.000 PHE 229 1.000 14.260 48.889 -19.690 -99.200 -91.000 PHE 230 1.000 17.045 45.130 -21.056 -99.200 -91.000 PHE 234 1.000 3.448 39.835 -22.529 -99.200 -91.000 TRP 244 1.040 -6.644 23.393 -31.901 -99.200 -91.000 TRP6 244 1.020 -8.910 23.451 -32.589 -99.200 -91.000 HIS 256 0.900 -2.010 42.405 -33.138 -99.200 -91.000 PHE 260 1.000 -11.078 41.514 -29.498 -99.200 -91.000 TRP 268 1.040 -9.511 43.732 -20.254 -99.200 -91.000 TRP6 268 1.020 -10.752 43.117 -18.335 -99.200 -91.000 TYR 271 0.840 -8.757 50.559 -15.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbqA1 ARG 5 HA 0.05 -0.05 0.06 -0.75 4.34 3.65 1pbqA1 ARG 5 HB2 0.01 -0.01 -0.13 -0.04 1.90 1.73 1pbqA1 ARG 5 HB3 0.02 -0.04 -0.38 -0.04 1.80 1.35 1pbqA1 ARG 5 HG2 -0.00 -0.09 -0.12 -0.04 1.67 1.42 1pbqA1 ARG 5 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 1pbqA1 ARG 5 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.06 1pbqA1 ARG 5 HD3 -0.07 0.13 -0.18 -0.04 3.22 3.06 1pbqA1 LEU 6 H 0.03 0.54 0.19 -0.55 8.37 8.58 1pbqA1 LEU 6 HA -0.04 0.04 0.48 -0.75 4.35 4.08 1pbqA1 LEU 6 HB2 -0.17 0.02 0.14 -0.04 1.64 1.59 1pbqA1 LEU 6 HB3 -0.28 -0.04 -0.12 -0.04 1.64 1.16 1pbqA1 LEU 6 HG -0.43 0.06 0.06 -0.04 1.64 1.29 1pbqA1 LEU 6 HD13 -1.95 -0.01 -0.09 -0.04 0.93 -1.16 1pbqA1 LEU 6 HD23 -0.15 0.00 -0.01 -0.04 0.89 0.69 1pbqA1 LYS 7 H -0.00 0.13 0.19 -0.55 8.42 8.18 1pbqA1 LYS 7 HA 0.08 0.20 0.71 -0.75 4.32 4.56 1pbqA1 LYS 7 HB2 0.04 -0.21 0.17 -0.04 1.87 1.83 1pbqA1 LYS 7 HB3 0.12 0.13 0.07 -0.04 1.79 2.06 1pbqA1 LYS 7 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 1pbqA1 LYS 7 HG3 0.02 0.07 0.05 -0.04 1.46 1.55 1pbqA1 LYS 7 HD2 0.02 0.02 -0.14 -0.04 1.69 1.55 1pbqA1 LYS 7 HD3 -0.00 0.10 -0.06 -0.04 1.68 1.68 1pbqA1 LYS 7 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1pbqA1 LYS 7 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1pbqA1 ILE 8 H 0.08 0.80 0.44 -0.55 8.25 9.01 1pbqA1 ILE 8 HA -0.07 0.18 0.92 -0.75 4.18 4.47 1pbqA1 ILE 8 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 1pbqA1 ILE 8 HG12 0.06 0.12 -0.11 -0.04 1.49 1.52 1pbqA1 ILE 8 HG13 -0.11 -0.04 -0.13 -0.04 1.21 0.89 1pbqA1 ILE 8 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.60 1pbqA1 ILE 8 HD13 -0.16 -0.00 -0.22 -0.04 0.88 0.46 1pbqA1 VAL 9 H -0.13 0.53 0.42 -0.55 8.24 8.51 1pbqA1 VAL 9 HA -0.58 0.39 1.10 -0.75 4.13 4.29 1pbqA1 VAL 9 HB -0.21 0.04 -0.07 -0.04 2.12 1.84 1pbqA1 VAL 9 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.80 1pbqA1 VAL 9 HG23 -0.32 0.01 -0.03 -0.04 0.95 0.56 1pbqA1 THR 10 H -0.25 0.54 0.35 -0.55 8.28 8.37 1pbqA1 THR 10 HA -0.13 0.13 0.64 -0.75 4.39 4.27 1pbqA1 THR 10 HB -0.11 0.05 -0.16 -0.04 4.32 4.06 1pbqA1 THR 10 HG23 -0.10 0.01 -0.29 -0.04 1.22 0.80 1pbqA1 ILE 11 H -0.13 0.29 0.15 -0.55 8.25 8.01 1pbqA1 ILE 11 HA -0.13 0.13 0.76 -0.75 4.18 4.18 1pbqA1 ILE 11 HB -0.36 -0.01 -0.33 -0.04 1.89 1.15 1pbqA1 ILE 11 HG12 -0.27 0.20 -0.12 -0.04 1.49 1.26 1pbqA1 ILE 11 HG13 -0.21 -0.01 0.02 -0.04 1.21 0.97 1pbqA1 ILE 11 HG23 -0.53 -0.01 -0.25 -0.04 0.93 0.09 1pbqA1 ILE 11 HD13 -0.81 0.04 -0.33 -0.04 0.88 -0.26 1pbqA1 HIS 12 H -0.00 0.17 0.09 -0.55 8.41 8.12 1pbqA1 HIS 12 HA -0.11 0.15 0.45 -0.75 4.63 4.36 1pbqA1 HIS 12 HB2 -0.06 0.04 0.07 -0.04 3.26 3.28 1pbqA1 HIS 12 HB3 -0.06 -0.01 0.19 -0.04 3.20 3.29 1pbqA1 HIS 12 HD2 -0.15 0.28 0.15 -0.04 6.97 7.21 1pbqA1 HIS 12 HE1 0.01 0.03 0.04 -0.04 7.75 7.78 1pbqA1 GLN 13 H 0.02 0.53 0.20 -0.55 8.47 8.67 1pbqA1 GLN 13 HA -0.10 0.07 0.61 -0.75 4.36 4.18 1pbqA1 GLN 13 HB2 0.04 0.10 -0.23 -0.04 2.15 2.03 1pbqA1 GLN 13 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1pbqA1 GLN 13 HG2 0.12 -0.02 0.02 -0.04 2.40 2.47 1pbqA1 GLN 13 HG3 0.07 -0.05 -0.09 -0.04 2.39 2.28 1pbqA1 GLN 13 HE21 0.20 -0.09 0.06 -0.04 6.97 7.10 1pbqA1 GLN 13 HE22 0.10 0.30 -0.08 -0.04 7.69 7.97 1pbqA1 GLU 14 H -0.22 0.15 0.12 -0.55 8.60 8.11 1pbqA1 GLU 14 HA -0.60 -0.04 0.40 -0.75 4.29 3.30 1pbqA1 GLU 14 HB2 -0.17 -0.01 0.11 -0.04 2.09 1.98 1pbqA1 GLU 14 HB3 -0.60 0.11 0.06 -0.04 1.99 1.52 1pbqA1 GLU 14 HG2 -1.01 0.01 -0.00 -0.04 2.34 1.30 1pbqA1 GLU 14 HG3 -0.17 -0.05 0.11 -0.04 2.34 2.19 1pbqA1 PRO 15 HA -0.76 0.03 0.33 -0.51 4.44 3.53 1pbqA1 PRO 15 HB2 -0.11 0.09 0.21 -0.04 2.28 2.43 1pbqA1 PRO 15 HB3 -1.32 0.09 0.14 -0.04 2.02 0.89 1pbqA1 PRO 15 HG2 -0.66 -0.08 -0.15 -0.04 2.03 1.10 1pbqA1 PRO 15 HG3 -0.38 0.17 0.03 -0.04 2.03 1.82 1pbqA1 PRO 15 HD2 -0.17 -0.02 0.27 -0.04 3.68 3.72 1pbqA1 PRO 15 HD3 -0.36 0.13 0.02 -0.04 3.65 3.40 1pbqA1 PHE 16 H -0.05 0.44 0.11 -0.55 8.34 8.28 1pbqA1 PHE 16 HA -0.19 -0.03 0.75 -0.75 4.62 4.39 1pbqA1 PHE 16 HB2 -0.21 0.21 0.15 -0.04 3.15 3.26 1pbqA1 PHE 16 HB3 -0.19 -0.10 0.03 -0.04 3.06 2.75 1pbqA1 PHE 16 HD2 -0.33 0.04 -0.10 -0.04 7.28 6.85 1pbqA1 PHE 16 HE2 -0.55 -0.02 -0.08 -0.04 7.38 6.69 1pbqA1 PHE 16 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.09 1pbqA1 VAL 17 H -0.13 0.42 -0.13 -0.55 8.24 7.85 1pbqA1 VAL 17 HA -0.17 0.19 0.70 -0.75 4.13 4.09 1pbqA1 VAL 17 HB -0.06 0.05 0.23 -0.04 2.12 2.31 1pbqA1 VAL 17 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.59 1pbqA1 VAL 17 HG23 -0.07 -0.06 -0.22 -0.04 0.95 0.56 1pbqA1 TYR 18 H -0.20 0.85 0.31 -0.55 8.29 8.69 1pbqA1 TYR 18 HA -0.14 0.04 0.78 -0.75 4.56 4.49 1pbqA1 TYR 18 HB2 -1.60 0.04 0.05 -0.04 3.06 1.51 1pbqA1 TYR 18 HB3 -0.58 0.05 -0.03 -0.04 2.98 2.37 1pbqA1 TYR 18 HD2 -0.17 0.08 -0.04 -0.04 7.15 6.97 1pbqA1 TYR 18 HE2 0.16 0.07 0.02 -0.04 6.85 7.07 1pbqA1 VAL 19 H -0.32 0.19 0.13 -0.55 8.24 7.70 1pbqA1 VAL 19 HA -0.15 0.40 0.95 -0.75 4.13 4.57 1pbqA1 VAL 19 HB -0.58 -0.07 0.08 -0.04 2.12 1.51 1pbqA1 VAL 19 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.64 1pbqA1 VAL 19 HG23 -0.18 -0.02 -0.33 -0.04 0.95 0.38 1pbqA1 LYS 20 H 0.00 0.66 0.31 -0.55 8.42 8.83 1pbqA1 LYS 20 HA 0.01 0.18 0.92 -0.75 4.32 4.68 1pbqA1 LYS 20 HB2 0.17 -0.02 -0.01 -0.04 1.87 1.97 1pbqA1 LYS 20 HB3 0.09 0.08 0.09 -0.04 1.79 2.02 1pbqA1 LYS 20 HG2 0.14 -0.15 -0.45 -0.04 1.46 0.95 1pbqA1 LYS 20 HG3 0.29 -0.01 -0.12 -0.04 1.46 1.58 1pbqA1 LYS 20 HD2 0.10 0.02 0.03 -0.04 1.69 1.80 1pbqA1 LYS 20 HD3 0.06 0.22 0.04 -0.04 1.68 1.96 1pbqA1 LYS 20 HE2 0.26 -0.10 -0.08 -0.04 2.99 3.02 1pbqA1 LYS 20 HE3 0.22 0.01 -0.05 -0.04 2.99 3.12 1pbqA1 PRO 21 HA 0.02 0.09 0.57 -0.51 4.44 4.60 1pbqA1 PRO 21 HB2 0.02 0.08 0.00 -0.04 2.28 2.35 1pbqA1 PRO 21 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1pbqA1 PRO 21 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1pbqA1 PRO 21 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1pbqA1 PRO 21 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1pbqA1 PRO 21 HD3 0.03 0.11 0.24 -0.04 3.65 4.00 1pbqA1 THR 22 H 0.02 0.17 0.17 -0.55 8.28 8.09 1pbqA1 THR 22 HA 0.02 0.04 0.45 -0.75 4.39 4.15 1pbqA1 THR 22 HB 0.01 -0.05 -0.22 -0.04 4.32 4.02 1pbqA1 THR 22 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1pbqA1 MET 23 H 0.01 0.68 0.21 -0.55 8.47 8.81 1pbqA1 MET 23 HA 0.01 0.15 0.52 -0.75 4.52 4.45 1pbqA1 MET 23 HB2 0.00 -0.07 -0.00 -0.04 2.15 2.04 1pbqA1 MET 23 HB3 0.01 -0.10 0.13 -0.04 2.03 2.03 1pbqA1 MET 23 HG2 0.01 0.06 0.01 -0.04 2.63 2.67 1pbqA1 MET 23 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 1pbqA1 MET 23 HE3 -0.01 -0.01 -0.38 -0.04 2.10 1.67 1pbqA1 SER 24 H 0.01 0.14 0.13 -0.55 8.46 8.19 1pbqA1 SER 24 HA 0.01 0.14 0.33 -0.75 4.49 4.21 1pbqA1 SER 24 HB2 0.01 0.05 0.08 -0.04 3.95 4.04 1pbqA1 SER 24 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1pbqA1 ASP 25 H 0.00 -0.00 -0.36 -0.55 8.40 7.50 1pbqA1 ASP 25 HA 0.00 0.24 0.73 -0.75 4.63 4.84 1pbqA1 ASP 25 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1pbqA1 ASP 25 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 1pbqA1 GLY 26 H 0.00 0.57 -0.41 -0.55 8.43 8.05 1pbqA1 GLY 26 HA2 0.00 0.07 0.25 -0.51 4.01 3.83 1pbqA1 GLY 26 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 1pbqA1 THR 27 H 0.00 -0.08 -0.41 -0.55 8.28 7.25 1pbqA1 THR 27 HA -0.00 0.25 0.74 -0.75 4.39 4.63 1pbqA1 THR 27 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1pbqA1 THR 27 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 1pbqA1 CYS 28 H -0.01 0.20 0.05 -0.55 8.50 8.20 1pbqA1 CYS 28 HA 0.01 0.10 0.75 -0.75 4.58 4.68 1pbqA1 CYS 28 HB2 -0.01 0.01 0.02 -0.04 2.97 2.94 1pbqA1 CYS 28 HB3 -0.00 0.08 -0.10 -0.04 2.97 2.90 1pbqA1 LYS 29 H -0.01 0.14 0.06 -0.55 8.42 8.06 1pbqA1 LYS 29 HA -0.03 -0.04 0.28 -0.75 4.32 3.78 1pbqA1 GLU 30 H -0.05 0.06 0.14 -0.55 8.60 8.21 1pbqA1 GLU 30 HA -0.22 0.13 0.62 -0.75 4.29 4.07 1pbqA1 GLU 31 H -0.41 0.26 0.24 -0.55 8.60 8.15 1pbqA1 GLU 31 HA -0.09 0.18 0.79 -0.75 4.29 4.41 1pbqA1 GLU 31 HB2 -0.26 -0.02 -0.07 -0.04 2.09 1.70 1pbqA1 GLU 31 HB3 -0.11 0.00 0.05 -0.04 1.99 1.89 1pbqA1 GLU 31 HG2 -0.06 0.07 -0.26 -0.04 2.34 2.04 1pbqA1 GLU 31 HG3 -0.15 0.10 -0.57 -0.04 2.34 1.67 1pbqA1 PHE 32 H 0.13 0.27 0.15 -0.55 8.34 8.35 1pbqA1 PHE 32 HA -0.08 0.10 0.92 -0.75 4.62 4.82 1pbqA1 PHE 32 HB2 -0.05 -0.01 -0.12 -0.04 3.15 2.93 1pbqA1 PHE 32 HB3 -0.06 0.14 -0.34 -0.04 3.06 2.76 1pbqA1 PHE 32 HD2 -0.04 0.00 -0.30 -0.04 7.28 6.90 1pbqA1 PHE 32 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.19 1pbqA1 PHE 32 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.12 1pbqA1 THR 33 H 0.00 0.54 0.12 -0.55 8.28 8.40 1pbqA1 THR 33 HA -0.10 0.13 0.47 -0.75 4.39 4.14 1pbqA1 THR 33 HB -0.22 -0.00 0.15 -0.04 4.32 4.21 1pbqA1 THR 33 HG23 -0.33 0.05 -0.04 -0.04 1.22 0.86 1pbqA1 VAL 34 H -0.05 0.22 0.19 -0.55 8.24 8.05 1pbqA1 VAL 34 HA 0.00 0.13 0.42 -0.75 4.13 3.93 1pbqA1 ASN 35 H -0.09 -0.01 -0.33 -0.55 8.53 7.56 1pbqA1 ASN 35 HA -0.05 0.12 0.38 -0.75 4.76 4.45 1pbqA1 GLY 36 H -0.02 0.57 -0.68 -0.55 8.43 7.76 1pbqA1 GLY 36 HA2 -0.03 0.06 0.21 -0.51 4.01 3.73 1pbqA1 GLY 36 HA3 -0.04 0.14 0.61 -0.51 4.01 4.21 1pbqA1 ASP 37 H -0.01 -0.05 -0.30 -0.55 8.40 7.49 1pbqA1 ASP 37 HA 0.08 0.19 0.51 -0.75 4.63 4.66 1pbqA1 PRO 38 HA -0.29 0.19 0.63 -0.51 4.44 4.46 1pbqA1 PRO 38 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 1pbqA1 PRO 38 HB3 -0.14 0.06 0.07 -0.04 2.02 1.97 1pbqA1 PRO 38 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1pbqA1 PRO 38 HG3 0.27 0.09 0.06 -0.04 2.03 2.41 1pbqA1 PRO 38 HD2 0.04 0.07 0.20 -0.04 3.68 3.94 1pbqA1 PRO 38 HD3 0.11 0.14 0.24 -0.04 3.65 4.10 1pbqA1 VAL 39 H -0.33 0.61 0.28 -0.55 8.24 8.25 1pbqA1 VAL 39 HA -0.03 -0.00 0.50 -0.75 4.13 3.85 1pbqA1 VAL 39 HB -0.25 0.01 -0.01 -0.04 2.12 1.83 1pbqA1 VAL 39 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.63 1pbqA1 VAL 39 HG23 -0.17 -0.02 -0.25 -0.04 0.95 0.48 1pbqA1 LYS 40 H 0.10 0.08 0.16 -0.55 8.42 8.20 1pbqA1 LYS 40 HA 0.00 0.09 0.50 -0.75 4.32 4.16 1pbqA1 LYS 40 HB2 0.11 -0.10 0.10 -0.04 1.87 1.94 1pbqA1 LYS 40 HB3 0.05 0.04 -0.01 -0.04 1.79 1.84 1pbqA1 LYS 40 HG2 0.03 0.04 0.01 -0.04 1.46 1.49 1pbqA1 LYS 40 HG3 0.06 0.06 0.08 -0.04 1.46 1.61 1pbqA1 LYS 40 HD2 0.10 -0.07 0.03 -0.04 1.69 1.71 1pbqA1 LYS 40 HD3 0.05 0.01 -0.00 -0.04 1.68 1.69 1pbqA1 LYS 40 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 1pbqA1 LYS 40 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1pbqA1 LYS 41 H 0.01 0.23 0.23 -0.55 8.42 8.33 1pbqA1 LYS 41 HA 0.11 0.23 0.93 -0.75 4.32 4.83 1pbqA1 LYS 41 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.77 1pbqA1 LYS 41 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.80 1pbqA1 LYS 41 HG2 -0.04 0.02 -0.33 -0.04 1.46 1.06 1pbqA1 LYS 41 HG3 -0.10 0.16 -0.52 -0.04 1.46 0.95 1pbqA1 LYS 41 HD2 -0.10 0.06 -0.19 -0.04 1.69 1.42 1pbqA1 LYS 41 HD3 -0.03 -0.08 -0.20 -0.04 1.68 1.33 1pbqA1 LYS 41 HE2 -0.96 -0.09 -0.20 -0.04 2.99 1.70 1pbqA1 LYS 41 HE3 -0.34 0.00 -0.12 -0.04 2.99 2.49 1pbqA1 VAL 42 H 0.09 0.60 0.35 -0.55 8.24 8.72 1pbqA1 VAL 42 HA 0.05 0.17 0.88 -0.75 4.13 4.48 1pbqA1 VAL 42 HB 0.13 0.05 0.05 -0.04 2.12 2.31 1pbqA1 VAL 42 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.81 1pbqA1 VAL 42 HG23 0.06 0.01 -0.18 -0.04 0.95 0.81 1pbqA1 ILE 43 H 0.03 0.14 0.19 -0.55 8.25 8.07 1pbqA1 ILE 43 HA 0.03 0.32 0.85 -0.75 4.18 4.63 1pbqA1 ILE 43 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 1pbqA1 ILE 43 HG12 0.01 -0.09 0.01 -0.04 1.49 1.38 1pbqA1 ILE 43 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 1pbqA1 ILE 43 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1pbqA1 ILE 43 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1pbqA1 CYS 44 H 0.02 0.69 0.28 -0.55 8.50 8.95 1pbqA1 CYS 44 HA 0.04 0.37 0.87 -0.75 4.58 5.11 1pbqA1 CYS 44 HB2 0.00 -0.02 -0.31 -0.04 2.97 2.60 1pbqA1 CYS 44 HB3 0.01 -0.03 -0.26 -0.04 2.97 2.65 1pbqA1 THR 45 H 0.06 0.49 0.33 -0.55 8.28 8.61 1pbqA1 THR 45 HA 0.02 0.26 0.81 -0.75 4.39 4.73 1pbqA1 THR 45 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 1pbqA1 THR 45 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1pbqA1 GLY 46 H 0.02 0.42 0.37 -0.55 8.43 8.69 1pbqA1 GLY 46 HA2 0.05 0.13 0.38 -0.51 4.01 4.06 1pbqA1 GLY 46 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 1pbqA1 VAL 59 HA 0.00 0.02 0.27 -0.75 4.13 3.68 1pbqA1 PRO 60 HA 0.01 0.01 0.43 -0.51 4.44 4.38 1pbqA1 PRO 60 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 1pbqA1 PRO 60 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1pbqA1 PRO 60 HG2 0.00 0.04 0.09 -0.04 2.03 2.11 1pbqA1 PRO 60 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1pbqA1 PRO 60 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1pbqA1 PRO 60 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 1pbqA1 GLN 61 H 0.01 0.45 0.29 -0.55 8.47 8.68 1pbqA1 GLN 61 HA 0.01 0.10 0.86 -0.75 4.36 4.58 1pbqA1 GLN 61 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 1pbqA1 GLN 61 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1pbqA1 GLN 61 HG2 0.00 -0.04 -0.17 -0.04 2.40 2.15 1pbqA1 GLN 61 HG3 0.00 0.19 -0.52 -0.04 2.39 2.03 1pbqA1 GLN 61 HE21 -0.00 -0.05 -0.11 -0.04 6.97 6.76 1pbqA1 GLN 61 HE22 0.00 0.16 -0.06 -0.04 7.69 7.76 1pbqA1 CYS 62 H 0.03 0.80 0.28 -0.55 8.50 9.06 1pbqA1 CYS 62 HA 0.06 0.23 0.99 -0.75 4.58 5.10 1pbqA1 CYS 62 HB2 0.12 -0.02 0.02 -0.04 2.97 3.05 1pbqA1 CYS 62 HB3 0.14 -0.00 -0.09 -0.04 2.97 2.98 1pbqA1 CYS 63 H 0.07 0.72 0.37 -0.55 8.50 9.11 1pbqA1 CYS 63 HA -0.08 0.45 1.05 -0.75 4.58 5.24 1pbqA1 CYS 63 HB2 0.01 0.04 -0.01 -0.04 2.97 2.96 1pbqA1 CYS 63 HB3 -0.04 -0.07 -0.08 -0.04 2.97 2.73 1pbqA1 TYR 64 H -0.29 0.40 0.31 -0.55 8.29 8.16 1pbqA1 TYR 64 HA -0.08 0.09 0.54 -0.75 4.56 4.36 1pbqA1 TYR 64 HB2 0.06 0.02 0.09 -0.04 3.06 3.19 1pbqA1 TYR 64 HB3 0.02 0.15 -0.02 -0.04 2.98 3.08 1pbqA1 TYR 64 HD2 0.03 -0.01 -0.43 -0.04 7.15 6.70 1pbqA1 TYR 64 HE2 -0.28 0.02 -0.18 -0.04 6.85 6.37 1pbqA1 GLY 65 H -0.34 0.28 0.19 -0.55 8.43 8.02 1pbqA1 GLY 65 HA2 -2.84 0.12 0.29 -0.51 4.01 1.06 1pbqA1 GLY 65 HA3 -0.68 0.18 0.67 -0.51 4.01 3.67 1pbqA1 PHE 66 H -1.00 0.48 0.30 -0.55 8.34 7.56 1pbqA1 PHE 66 HA -0.61 0.06 0.43 -0.75 4.62 3.74 1pbqA1 PHE 66 HB2 -0.52 0.13 0.12 -0.04 3.15 2.84 1pbqA1 PHE 66 HB3 -0.37 -0.12 0.19 -0.04 3.06 2.71 1pbqA1 PHE 66 HD2 -0.03 0.03 -0.38 -0.04 7.28 6.86 1pbqA1 PHE 66 HE2 0.08 0.01 -0.14 -0.04 7.38 7.28 1pbqA1 PHE 66 HZ 0.21 0.10 -0.03 -0.04 7.32 7.57 1pbqA1 CYS 67 H 0.02 0.43 0.05 -0.55 8.50 8.45 1pbqA1 CYS 67 HA -0.03 0.07 0.43 -0.75 4.58 4.29 1pbqA1 CYS 67 HB2 -0.03 0.15 -0.09 -0.04 2.97 2.95 1pbqA1 CYS 67 HB3 -0.08 0.02 -0.22 -0.04 2.97 2.65 1pbqA1 ILE 68 H -0.19 0.24 -0.38 -0.55 8.25 7.37 1pbqA1 ILE 68 HA -0.10 0.07 0.38 -0.75 4.18 3.78 1pbqA1 ILE 68 HB -0.10 0.01 0.05 -0.04 1.89 1.80 1pbqA1 ILE 68 HG12 -0.14 0.03 -0.22 -0.04 1.49 1.12 1pbqA1 ILE 68 HG13 -0.06 -0.01 -0.40 -0.04 1.21 0.70 1pbqA1 ILE 68 HG23 0.01 0.05 -0.18 -0.04 0.93 0.77 1pbqA1 ILE 68 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.57 1pbqA1 ASP 69 H -0.14 0.57 -0.07 -0.55 8.40 8.21 1pbqA1 ASP 69 HA 0.06 0.04 0.39 -0.75 4.63 4.36 1pbqA1 ASP 69 HB2 -0.07 0.15 0.16 -0.04 2.71 2.91 1pbqA1 ASP 69 HB3 0.09 -0.02 -0.02 -0.04 2.70 2.71 1pbqA1 LEU 70 H -0.11 0.34 -0.30 -0.55 8.37 7.75 1pbqA1 LEU 70 HA 0.08 0.04 0.41 -0.75 4.35 4.13 1pbqA1 LEU 70 HB2 -0.18 0.04 0.08 -0.04 1.64 1.54 1pbqA1 LEU 70 HB3 -0.19 0.09 0.13 -0.04 1.64 1.63 1pbqA1 LEU 70 HG -0.14 -0.00 -0.22 -0.04 1.64 1.23 1pbqA1 LEU 70 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1pbqA1 LEU 70 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.19 1pbqA1 LEU 71 H -0.12 0.61 -0.13 -0.55 8.37 8.18 1pbqA1 LEU 71 HA -0.13 -0.02 0.33 -0.75 4.35 3.78 1pbqA1 LEU 71 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.48 1pbqA1 LEU 71 HB3 -0.18 0.12 0.14 -0.04 1.64 1.68 1pbqA1 LEU 71 HG -0.66 0.03 -0.35 -0.04 1.64 0.61 1pbqA1 LEU 71 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 1pbqA1 LEU 71 HD23 -0.34 -0.01 -0.12 -0.04 0.89 0.38 1pbqA1 ILE 72 H -0.10 0.57 -0.24 -0.55 8.25 7.93 1pbqA1 ILE 72 HA -0.12 0.02 0.38 -0.75 4.18 3.70 1pbqA1 ILE 72 HB -0.01 0.12 0.12 -0.04 1.89 2.08 1pbqA1 ILE 72 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.46 1pbqA1 ILE 72 HG13 -0.03 0.09 0.01 -0.04 1.21 1.24 1pbqA1 ILE 72 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1pbqA1 ILE 72 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1pbqA1 LYS 73 H -0.06 0.50 -0.17 -0.55 8.42 8.13 1pbqA1 LYS 73 HA -0.17 0.01 0.39 -0.75 4.32 3.80 1pbqA1 LYS 73 HB2 -0.18 0.05 0.13 -0.04 1.87 1.82 1pbqA1 LYS 73 HB3 -0.10 0.11 0.16 -0.04 1.79 1.91 1pbqA1 LYS 73 HG2 -0.74 -0.05 -0.03 -0.04 1.46 0.61 1pbqA1 LYS 73 HG3 -0.28 -0.02 -0.15 -0.04 1.46 0.97 1pbqA1 LYS 73 HD2 -0.31 -0.01 0.08 -0.04 1.69 1.41 1pbqA1 LYS 73 HD3 -0.78 0.00 0.02 -0.04 1.68 0.88 1pbqA1 LYS 73 HE2 -0.30 -0.00 -0.00 -0.04 2.99 2.65 1pbqA1 LYS 73 HE3 -0.34 0.01 0.00 -0.04 2.99 2.62 1pbqA1 LEU 74 H -0.12 0.59 -0.18 -0.55 8.37 8.12 1pbqA1 LEU 74 HA -0.06 -0.01 0.41 -0.75 4.35 3.94 1pbqA1 LEU 74 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 1pbqA1 LEU 74 HB3 0.12 -0.05 -0.06 -0.04 1.64 1.62 1pbqA1 LEU 74 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 1pbqA1 LEU 74 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 1pbqA1 LEU 74 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1pbqA1 ALA 75 H -0.37 0.83 0.02 -0.55 8.40 8.33 1pbqA1 ALA 75 HA -2.24 -0.03 0.32 -0.75 4.34 1.63 1pbqA1 ALA 75 HB3 -0.42 0.04 0.09 -0.04 1.41 1.08 1pbqA1 ARG 76 H -0.23 0.56 -0.30 -0.55 8.46 7.93 1pbqA1 ARG 76 HA -0.13 0.03 0.48 -0.75 4.34 3.96 1pbqA1 THR 77 H -0.13 0.64 0.09 -0.55 8.28 8.33 1pbqA1 THR 77 HA -0.05 0.03 0.47 -0.75 4.39 4.09 1pbqA1 THR 77 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1pbqA1 THR 77 HG23 -0.11 -0.00 0.07 -0.04 1.22 1.14 1pbqA1 MET 78 H -0.08 0.67 -0.20 -0.55 8.47 8.31 1pbqA1 MET 78 HA 0.15 0.10 0.75 -0.75 4.52 4.76 1pbqA1 MET 78 HB2 0.22 0.14 -0.07 -0.04 2.15 2.40 1pbqA1 MET 78 HB3 0.48 -0.07 -0.00 -0.04 2.03 2.40 1pbqA1 MET 78 HG2 0.21 -0.02 -0.09 -0.04 2.63 2.68 1pbqA1 MET 78 HG3 0.12 -0.03 -0.11 -0.04 2.56 2.50 1pbqA1 MET 78 HE3 0.49 0.00 -0.06 -0.04 2.10 2.50 1pbqA1 ASN 79 H -0.08 0.19 -0.47 -0.55 8.53 7.62 1pbqA1 ASN 79 HA -0.06 0.08 0.43 -0.75 4.76 4.46 1pbqA1 ASN 79 HB2 0.03 0.04 -0.07 -0.04 2.88 2.84 1pbqA1 ASN 79 HB3 0.11 0.08 -0.11 -0.04 2.79 2.83 1pbqA1 ASN 79 HD21 0.05 -0.07 0.01 -0.04 7.03 6.98 1pbqA1 ASN 79 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1pbqA1 PHE 80 H -0.37 0.47 0.18 -0.55 8.34 8.07 1pbqA1 PHE 80 HA 0.04 0.11 0.74 -0.75 4.62 4.75 1pbqA1 PHE 80 HB2 -0.38 -0.03 0.08 -0.04 3.15 2.79 1pbqA1 PHE 80 HB3 -0.32 0.13 -0.22 -0.04 3.06 2.60 1pbqA1 PHE 80 HD2 -0.21 0.12 -0.48 -0.04 7.28 6.67 1pbqA1 PHE 80 HE2 -0.23 -0.04 -0.25 -0.04 7.38 6.82 1pbqA1 PHE 80 HZ -0.29 -0.05 -0.15 -0.04 7.32 6.79 1pbqA1 THR 81 H 0.19 0.14 0.17 -0.55 8.28 8.23 1pbqA1 THR 81 HA 0.03 0.16 0.80 -0.75 4.39 4.62 1pbqA1 THR 81 HB -0.04 0.03 0.11 -0.04 4.32 4.37 1pbqA1 THR 81 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1pbqA1 TYR 82 H -0.36 0.25 0.22 -0.55 8.29 7.85 1pbqA1 TYR 82 HA 0.03 0.15 0.69 -0.75 4.56 4.67 1pbqA1 TYR 82 HB2 0.05 0.03 0.04 -0.04 3.06 3.13 1pbqA1 TYR 82 HB3 0.23 0.04 -0.30 -0.04 2.98 2.91 1pbqA1 TYR 82 HD2 0.00 0.05 -0.30 -0.04 7.15 6.86 1pbqA1 TYR 82 HE2 -0.08 0.00 -0.07 -0.04 6.85 6.66 1pbqA1 GLU 83 H 0.18 0.64 0.28 -0.55 8.60 9.16 1pbqA1 GLU 83 HA 0.03 0.09 0.75 -0.75 4.29 4.41 1pbqA1 VAL 84 H 0.11 0.25 0.22 -0.55 8.24 8.27 1pbqA1 VAL 84 HA 0.07 0.31 1.16 -0.75 4.13 4.92 1pbqA1 VAL 84 HB 0.08 0.08 0.05 -0.04 2.12 2.29 1pbqA1 VAL 84 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1pbqA1 VAL 84 HG23 0.15 -0.02 -0.17 -0.04 0.95 0.87 1pbqA1 HIS 85 H -0.10 0.63 0.38 -0.55 8.41 8.78 1pbqA1 HIS 85 HA -0.01 0.14 0.85 -0.75 4.63 4.86 1pbqA1 HIS 85 HB2 -0.01 0.11 0.10 -0.04 3.26 3.42 1pbqA1 HIS 85 HB3 -0.00 -0.03 -0.14 -0.04 3.20 2.98 1pbqA1 HIS 85 HD2 -0.02 0.24 -0.33 -0.04 6.97 6.81 1pbqA1 HIS 85 HE1 -0.02 0.15 -0.15 -0.04 7.75 7.69 1pbqA1 LEU 86 H 0.07 0.77 0.27 -0.55 8.37 8.94 1pbqA1 LEU 86 HA -0.11 0.07 0.65 -0.75 4.35 4.21 1pbqA1 LEU 86 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1pbqA1 LEU 86 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1pbqA1 LEU 86 HG -0.02 0.02 -0.33 -0.04 1.64 1.27 1pbqA1 LEU 86 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1pbqA1 LEU 86 HD23 -0.06 -0.03 -0.31 -0.04 0.89 0.44 1pbqA1 VAL 87 H -0.12 0.48 0.30 -0.55 8.24 8.35 1pbqA1 VAL 87 HA 0.01 0.03 0.33 -0.75 4.13 3.75 1pbqA1 VAL 87 HB -0.11 0.09 0.06 -0.04 2.12 2.12 1pbqA1 VAL 87 HG13 -0.11 -0.02 0.02 -0.04 0.97 0.82 1pbqA1 VAL 87 HG23 -0.01 -0.05 -0.19 -0.04 0.95 0.65 1pbqA1 ALA 88 H 0.08 0.11 0.16 -0.55 8.40 8.21 1pbqA1 ALA 88 HA 0.04 0.24 0.43 -0.75 4.34 4.29 1pbqA1 ALA 88 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1pbqA1 ASP 89 H 0.02 -0.02 -0.12 -0.55 8.40 7.74 1pbqA1 ASP 89 HA 0.02 0.33 0.78 -0.75 4.63 5.00 1pbqA1 ASP 89 HB2 0.03 0.07 0.15 -0.04 2.71 2.92 1pbqA1 ASP 89 HB3 0.03 0.06 0.05 -0.04 2.70 2.79 1pbqA1 GLY 90 H -0.01 0.33 -0.51 -0.55 8.43 7.70 1pbqA1 GLY 90 HA2 -0.05 0.05 0.26 -0.51 4.01 3.76 1pbqA1 GLY 90 HA3 -0.01 0.12 0.35 -0.51 4.01 3.96 1pbqA1 LYS 91 H -0.02 -0.03 -0.27 -0.55 8.42 7.54 1pbqA1 LYS 91 HA 0.01 0.29 0.96 -0.75 4.32 4.83 1pbqA1 LYS 91 HB2 0.05 -0.16 -0.04 -0.04 1.87 1.68 1pbqA1 LYS 91 HB3 0.11 -0.13 0.00 -0.04 1.79 1.72 1pbqA1 LYS 91 HG2 0.08 0.08 -0.06 -0.04 1.46 1.51 1pbqA1 LYS 91 HG3 0.04 0.28 -0.29 -0.04 1.46 1.45 1pbqA1 LYS 91 HD2 0.05 -0.09 -0.02 -0.04 1.69 1.59 1pbqA1 LYS 91 HD3 0.07 -0.07 -0.03 -0.04 1.68 1.62 1pbqA1 LYS 91 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1pbqA1 LYS 91 HE3 0.04 0.13 0.00 -0.04 2.99 3.12 1pbqA1 PHE 92 H 0.29 0.19 0.13 -0.55 8.34 8.40 1pbqA1 PHE 92 HA 0.00 0.12 0.52 -0.75 4.62 4.51 1pbqA1 PHE 92 HB2 0.03 -0.04 0.14 -0.04 3.15 3.24 1pbqA1 PHE 92 HB3 0.02 0.06 -0.00 -0.04 3.06 3.10 1pbqA1 PHE 92 HD2 -0.02 -0.03 0.01 -0.04 7.28 7.20 1pbqA1 PHE 92 HE2 -0.10 0.04 -0.05 -0.04 7.38 7.22 1pbqA1 PHE 92 HZ -0.12 0.02 -0.02 -0.04 7.32 7.15 1pbqA1 GLY 93 H 0.24 0.06 -0.11 -0.55 8.43 8.07 1pbqA1 GLY 93 HA2 0.21 0.02 -0.03 -0.51 4.01 3.70 1pbqA1 GLY 93 HA3 0.22 0.13 0.84 -0.51 4.01 4.70 1pbqA1 THR 94 H 0.20 0.19 0.13 -0.55 8.28 8.26 1pbqA1 THR 94 HA 0.17 0.18 0.65 -0.75 4.39 4.64 1pbqA1 THR 94 HB -0.04 0.10 0.01 -0.04 4.32 4.35 1pbqA1 THR 94 HG23 0.12 -0.03 -0.23 -0.04 1.22 1.04 1pbqA1 GLN 95 H -0.61 0.17 0.05 -0.55 8.47 7.53 1pbqA1 GLN 95 HA -0.60 0.16 0.44 -0.75 4.36 3.60 1pbqA1 GLN 95 HB2 -0.70 -0.02 0.08 -0.04 2.15 1.47 1pbqA1 GLN 95 HB3 -0.53 0.07 -0.16 -0.04 2.02 1.35 1pbqA1 GLN 95 HG2 -1.91 -0.03 -0.25 -0.04 2.40 0.16 1pbqA1 GLN 95 HG3 -3.22 -0.06 -0.13 -0.04 2.39 -1.07 1pbqA1 GLN 95 HE21 -0.16 0.05 -0.09 -0.04 6.97 6.74 1pbqA1 GLN 95 HE22 -0.54 -0.01 -0.21 -0.04 7.69 6.88 1pbqA1 GLU 96 H -0.17 0.58 0.25 -0.55 8.60 8.72 1pbqA1 GLU 96 HA -0.10 0.18 0.86 -0.75 4.29 4.48 1pbqA1 GLU 96 HB2 -0.04 0.04 -0.00 -0.04 2.09 2.05 1pbqA1 GLU 96 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 1pbqA1 GLU 96 HG2 -0.05 -0.05 -0.40 -0.04 2.34 1.81 1pbqA1 GLU 96 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1pbqA1 ARG 97 H -0.05 0.11 0.12 -0.55 8.46 8.08 1pbqA1 ARG 97 HA -0.05 0.23 0.53 -0.75 4.34 4.30 1pbqA1 VAL 98 H -0.02 0.68 0.25 -0.55 8.24 8.60 1pbqA1 VAL 98 HA -0.01 0.12 0.85 -0.75 4.13 4.35 1pbqA1 ASN 99 H 0.00 0.14 0.11 -0.55 8.53 8.24 1pbqA1 ASN 99 HA 0.00 0.01 0.34 -0.75 4.76 4.36 1pbqA1 ASN 100 H -0.00 0.05 -0.16 -0.55 8.53 7.87 1pbqA1 ASN 100 HA -0.00 0.00 0.24 -0.75 4.76 4.25 1pbqA1 ASN 100 HB2 -0.00 0.07 -0.18 -0.04 2.88 2.73 1pbqA1 ASN 100 HB3 -0.00 0.00 0.20 -0.04 2.79 2.95 1pbqA1 ASN 100 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1pbqA1 ASN 100 HD22 0.00 0.02 -0.01 -0.04 7.74 7.70 1pbqA1 SER 101 H -0.01 0.36 -0.27 -0.55 8.46 7.99 1pbqA1 SER 101 HA -0.00 0.20 0.93 -0.75 4.49 4.86 1pbqA1 SER 101 HB2 -0.00 -0.13 0.20 -0.04 3.95 3.97 1pbqA1 SER 101 HB3 -0.00 0.19 -0.01 -0.04 3.93 4.07 1pbqA1 ASN 102 H -0.01 0.16 0.15 -0.55 8.53 8.28 1pbqA1 ASN 102 HA -0.02 0.18 0.71 -0.75 4.76 4.88 1pbqA1 ASN 102 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.89 1pbqA1 ASN 102 HB3 -0.01 0.00 0.12 -0.04 2.79 2.87 1pbqA1 ASN 102 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1pbqA1 ASN 102 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1pbqA1 LYS 103 H -0.01 0.03 -0.15 -0.55 8.42 7.74 1pbqA1 LYS 103 HA -0.01 0.10 0.59 -0.75 4.32 4.24 1pbqA1 LYS 104 H -0.03 0.18 0.17 -0.55 8.42 8.18 1pbqA1 LYS 104 HA -0.07 0.30 0.96 -0.75 4.32 4.76 1pbqA1 GLU 105 H -0.11 0.72 0.29 -0.55 8.60 8.96 1pbqA1 GLU 105 HA -0.07 0.11 0.69 -0.75 4.29 4.26 1pbqA1 GLU 105 HB2 -0.00 -0.03 -0.08 -0.04 2.09 1.94 1pbqA1 GLU 105 HB3 0.05 0.08 -0.02 -0.04 1.99 2.05 1pbqA1 GLU 105 HG2 0.04 0.07 0.07 -0.04 2.34 2.48 1pbqA1 GLU 105 HG3 0.00 -0.05 -0.48 -0.04 2.34 1.77 1pbqA1 TRP 106 H 0.18 0.17 0.08 -0.55 7.97 7.85 1pbqA1 TRP 106 HA -0.07 0.11 0.37 -0.75 4.62 4.28 1pbqA1 TRP 106 HB2 -0.08 0.05 -0.03 -0.04 3.23 3.13 1pbqA1 TRP 106 HB3 -0.06 -0.05 -0.19 -0.04 3.23 2.88 1pbqA1 TRP 106 HD1 -0.29 0.05 -0.02 -0.04 7.22 6.92 1pbqA1 TRP 106 HE1 -2.43 0.08 -0.06 -0.04 10.20 7.74 1pbqA1 TRP 106 HE3 -0.05 -0.08 -0.44 -0.04 7.59 6.97 1pbqA1 TRP 106 HZ2 -0.25 0.19 -0.17 -0.04 7.44 7.17 1pbqA1 TRP 106 HZ3 -0.00 0.14 -0.18 -0.04 7.13 7.05 1pbqA1 TRP 106 HH2 0.01 -0.11 -0.26 -0.04 7.19 6.79 1pbqA1 ASN 107 H 0.19 0.25 0.26 -0.55 8.53 8.68 1pbqA1 ASN 107 HA 0.10 0.27 0.78 -0.75 4.76 5.16 1pbqA1 ASN 107 HB2 0.06 -0.08 0.17 -0.04 2.88 2.99 1pbqA1 ASN 107 HB3 0.05 0.15 0.04 -0.04 2.79 2.99 1pbqA1 ASN 107 HD21 0.06 -0.04 -0.03 -0.04 7.03 6.98 1pbqA1 ASN 107 HD22 0.04 0.10 0.00 -0.04 7.74 7.84 1pbqA1 GLY 108 H 0.06 0.17 0.05 -0.55 8.43 8.17 1pbqA1 GLY 108 HA2 0.03 -0.03 0.22 -0.51 4.01 3.72 1pbqA1 GLY 108 HA3 0.07 -0.07 -0.21 -0.51 4.01 3.29 1pbqA1 MET 109 H 0.01 0.42 0.06 -0.55 8.47 8.41 1pbqA1 MET 109 HA -0.03 0.01 0.41 -0.75 4.52 4.16 1pbqA1 MET 109 HB2 -0.02 0.17 0.14 -0.04 2.15 2.40 1pbqA1 MET 109 HB3 -0.06 -0.02 -0.02 -0.04 2.03 1.89 1pbqA1 MET 109 HG2 -0.11 -0.04 -0.05 -0.04 2.63 2.39 1pbqA1 MET 109 HG3 -0.13 0.15 0.08 -0.04 2.56 2.62 1pbqA1 MET 109 HE3 -0.21 -0.00 -0.14 -0.04 2.10 1.70 1pbqA1 MET 110 H 0.03 0.32 0.05 -0.55 8.47 8.31 1pbqA1 MET 110 HA -0.22 0.05 0.34 -0.75 4.52 3.94 1pbqA1 MET 110 HB2 0.11 0.00 0.05 -0.04 2.15 2.27 1pbqA1 MET 110 HB3 -0.64 0.01 -0.12 -0.04 2.03 1.24 1pbqA1 MET 110 HG2 -0.04 0.08 0.04 -0.04 2.63 2.67 1pbqA1 MET 110 HG3 -0.23 0.02 -0.11 -0.04 2.56 2.19 1pbqA1 MET 110 HE3 -1.42 0.02 -0.06 -0.04 2.10 0.60 1pbqA1 GLY 111 H 0.08 0.50 -0.54 -0.55 8.43 7.93 1pbqA1 GLY 111 HA2 0.09 0.03 0.20 -0.51 4.01 3.82 1pbqA1 GLY 111 HA3 0.10 0.13 -0.06 -0.51 4.01 3.67 1pbqA1 GLU 112 H 0.02 0.32 -0.31 -0.55 8.60 8.08 1pbqA1 GLU 112 HA 0.03 0.06 0.40 -0.75 4.29 4.02 1pbqA1 GLU 112 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1pbqA1 GLU 112 HB3 0.07 0.02 -0.17 -0.04 1.99 1.87 1pbqA1 GLU 112 HG2 0.05 0.02 -0.05 -0.04 2.34 2.32 1pbqA1 GLU 112 HG3 0.04 0.09 -0.05 -0.04 2.34 2.38 1pbqA1 LEU 113 H -0.04 0.52 -0.28 -0.55 8.37 8.02 1pbqA1 LEU 113 HA -0.03 0.15 0.34 -0.75 4.35 4.05 1pbqA1 LEU 113 HB2 -0.08 -0.06 -0.11 -0.04 1.64 1.35 1pbqA1 LEU 113 HB3 -0.12 0.13 0.04 -0.04 1.64 1.64 1pbqA1 LEU 113 HG -0.10 0.04 -0.42 -0.04 1.64 1.12 1pbqA1 LEU 113 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1pbqA1 LEU 113 HD23 -0.18 -0.03 -0.37 -0.04 0.89 0.27 1pbqA1 LEU 114 H -0.06 0.42 -0.19 -0.55 8.37 7.99 1pbqA1 LEU 114 HA -0.03 0.06 0.50 -0.75 4.35 4.13 1pbqA1 LEU 114 HB2 -0.00 0.06 0.07 -0.04 1.64 1.73 1pbqA1 LEU 114 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1pbqA1 LEU 114 HG -0.21 0.08 -0.02 -0.04 1.64 1.45 1pbqA1 LEU 114 HD13 -0.26 -0.04 -0.10 -0.04 0.93 0.49 1pbqA1 LEU 114 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1pbqA1 SER 115 H 0.01 0.27 -0.32 -0.55 8.46 7.87 1pbqA1 SER 115 HA 0.02 0.13 0.63 -0.75 4.49 4.51 1pbqA1 SER 115 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1pbqA1 SER 115 HB3 0.03 0.07 0.09 -0.04 3.93 4.08 1pbqA1 GLY 116 H 0.01 0.26 -0.42 -0.55 8.43 7.72 1pbqA1 GLY 116 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 1pbqA1 GLY 116 HA3 0.01 0.12 0.62 -0.51 4.01 4.25 1pbqA1 GLN 117 H 0.02 0.14 -0.19 -0.55 8.47 7.89 1pbqA1 GLN 117 HA -0.00 0.07 0.38 -0.75 4.36 4.06 1pbqA1 GLN 117 HB2 0.05 -0.08 0.03 -0.04 2.15 2.10 1pbqA1 GLN 117 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 1pbqA1 GLN 117 HG2 -0.00 0.03 -0.02 -0.04 2.40 2.37 1pbqA1 GLN 117 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1pbqA1 GLN 117 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.82 1pbqA1 GLN 117 HE22 0.03 0.06 -0.04 -0.04 7.69 7.69 1pbqA1 ALA 118 H 0.03 0.30 -0.47 -0.55 8.40 7.72 1pbqA1 ALA 118 HA 0.09 0.16 0.54 -0.75 4.34 4.37 1pbqA1 ALA 118 HB3 0.04 -0.03 -0.25 -0.04 1.41 1.13 1pbqA1 ASP 119 H -0.01 0.76 0.35 -0.55 8.40 8.95 1pbqA1 ASP 119 HA -0.01 0.20 0.98 -0.75 4.63 5.05 1pbqA1 ASP 119 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 1pbqA1 ASP 119 HB3 0.00 -0.04 0.18 -0.04 2.70 2.80 1pbqA1 MET 120 H -0.06 0.23 0.17 -0.55 8.47 8.27 1pbqA1 MET 120 HA -0.08 0.31 0.70 -0.75 4.52 4.70 1pbqA1 MET 120 HB2 -0.18 0.11 -0.25 -0.04 2.15 1.79 1pbqA1 MET 120 HB3 -0.17 -0.06 -0.09 -0.04 2.03 1.67 1pbqA1 MET 120 HG2 -0.09 -0.03 -0.29 -0.04 2.63 2.18 1pbqA1 MET 120 HG3 -0.09 0.06 -0.02 -0.04 2.56 2.47 1pbqA1 MET 120 HE3 -0.38 0.01 -0.10 -0.04 2.10 1.59 1pbqA1 ILE 121 H -0.07 0.74 0.34 -0.55 8.25 8.71 1pbqA1 ILE 121 HA -0.08 0.22 0.97 -0.75 4.18 4.53 1pbqA1 ILE 121 HB -0.05 -0.13 0.24 -0.04 1.89 1.91 1pbqA1 ILE 121 HG12 -0.08 0.02 -0.11 -0.04 1.49 1.29 1pbqA1 ILE 121 HG13 -0.09 0.01 -0.20 -0.04 1.21 0.89 1pbqA1 ILE 121 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1pbqA1 ILE 121 HD13 -0.11 0.02 -0.25 -0.04 0.88 0.51 1pbqA1 VAL 122 H -0.08 0.66 0.21 -0.55 8.24 8.48 1pbqA1 VAL 122 HA -0.00 0.12 0.95 -0.75 4.13 4.44 1pbqA1 VAL 122 HB -0.10 0.02 0.09 -0.04 2.12 2.10 1pbqA1 VAL 122 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.67 1pbqA1 VAL 122 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 1pbqA1 ALA 123 H 0.07 0.43 0.12 -0.55 8.40 8.47 1pbqA1 ALA 123 HA -0.05 0.08 0.36 -0.75 4.34 3.98 1pbqA1 ALA 123 HB3 -0.04 0.04 -0.12 -0.04 1.41 1.24 1pbqA1 PRO 124 HA -0.67 0.12 0.54 -0.51 4.44 3.93 1pbqA1 PRO 124 HB2 -2.22 -0.01 0.12 -0.04 2.28 0.12 1pbqA1 PRO 124 HB3 -2.05 0.03 0.05 -0.04 2.02 0.00 1pbqA1 PRO 124 HG2 -0.26 0.01 0.10 -0.04 2.03 1.85 1pbqA1 PRO 124 HG3 -0.53 0.06 0.07 -0.04 2.03 1.59 1pbqA1 PRO 124 HD2 -0.07 0.12 0.09 -0.04 3.68 3.77 1pbqA1 PRO 124 HD3 -0.19 0.09 0.07 -0.04 3.65 3.58 1pbqA1 LEU 125 H 0.03 0.56 0.00 -0.55 8.37 8.41 1pbqA1 LEU 125 HA 0.10 0.04 0.66 -0.75 4.35 4.39 1pbqA1 LEU 125 HB2 0.14 -0.06 -0.08 -0.04 1.64 1.60 1pbqA1 LEU 125 HB3 0.22 0.20 0.15 -0.04 1.64 2.17 1pbqA1 LEU 125 HG 0.32 0.10 -0.26 -0.04 1.64 1.75 1pbqA1 LEU 125 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.01 1pbqA1 LEU 125 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 1pbqA1 THR 126 H -0.01 0.10 0.11 -0.55 8.28 7.93 1pbqA1 THR 126 HA -0.05 0.19 0.48 -0.75 4.39 4.26 1pbqA1 THR 126 HB -0.10 -0.05 0.05 -0.04 4.32 4.18 1pbqA1 THR 126 HG23 -0.24 0.03 -0.11 -0.04 1.22 0.86 1pbqA1 ILE 127 H -0.33 0.57 0.37 -0.55 8.25 8.31 1pbqA1 ILE 127 HA -1.27 0.08 0.57 -0.75 4.18 2.81 1pbqA1 ILE 127 HB -0.39 -0.11 0.15 -0.04 1.89 1.49 1pbqA1 ILE 127 HG12 -1.28 0.02 -0.09 -0.04 1.49 0.09 1pbqA1 ILE 127 HG13 -0.45 0.05 -0.07 -0.04 1.21 0.70 1pbqA1 ILE 127 HG23 -0.57 -0.00 -0.17 -0.04 0.93 0.16 1pbqA1 ILE 127 HD13 -0.20 -0.01 -0.26 -0.04 0.88 0.37 1pbqA1 ASN 128 H -0.26 0.27 0.21 -0.55 8.53 8.20 1pbqA1 ASN 128 HA -0.09 0.16 0.48 -0.75 4.76 4.55 1pbqA1 ASN 128 HB2 -0.00 -0.03 0.12 -0.04 2.88 2.93 1pbqA1 ASN 128 HB3 -0.07 0.18 -0.19 -0.04 2.79 2.67 1pbqA1 ASN 128 HD21 0.16 0.01 -0.04 -0.04 7.03 7.11 1pbqA1 ASN 128 HD22 0.03 0.06 -0.11 -0.04 7.74 7.67 1pbqA1 ASN 129 H 0.02 0.22 0.12 -0.55 8.53 8.34 1pbqA1 ASN 129 HA 0.08 0.12 0.37 -0.75 4.76 4.57 1pbqA1 ASN 129 HB2 0.05 -0.02 0.11 -0.04 2.88 2.97 1pbqA1 ASN 129 HB3 0.06 0.09 0.00 -0.04 2.79 2.90 1pbqA1 ASN 129 HD21 -0.00 0.05 0.03 -0.04 7.03 7.07 1pbqA1 ASN 129 HD22 0.01 -0.00 0.06 -0.04 7.74 7.76 1pbqA1 GLU 130 H 0.14 0.07 -0.14 -0.55 8.60 8.12 1pbqA1 GLU 130 HA 0.25 0.13 0.37 -0.75 4.29 4.29 1pbqA1 ARG 131 H 0.29 0.07 -0.22 -0.55 8.46 8.05 1pbqA1 ARG 131 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1pbqA1 ARG 131 HB2 0.37 0.03 0.12 -0.04 1.90 2.39 1pbqA1 ARG 131 HB3 0.11 0.02 -0.05 -0.04 1.80 1.84 1pbqA1 ARG 131 HG2 -0.10 -0.01 -0.04 -0.04 1.67 1.49 1pbqA1 ARG 131 HG3 0.37 -0.10 -0.01 -0.04 1.67 1.89 1pbqA1 ARG 131 HD2 0.19 0.07 0.01 -0.04 3.22 3.45 1pbqA1 ARG 131 HD3 0.29 0.02 -0.04 -0.04 3.22 3.44 1pbqA1 ALA 132 H 0.29 0.45 -0.07 -0.55 8.40 8.52 1pbqA1 ALA 132 HA 0.20 0.10 0.32 -0.75 4.34 4.21 1pbqA1 ALA 132 HB3 0.19 -0.01 0.06 -0.04 1.41 1.61 1pbqA1 GLN 133 H 0.24 0.25 -0.65 -0.55 8.47 7.76 1pbqA1 GLN 133 HA 0.02 0.06 0.54 -0.75 4.36 4.23 1pbqA1 GLN 133 HB2 0.28 0.15 0.11 -0.04 2.15 2.65 1pbqA1 GLN 133 HB3 -0.11 -0.06 0.06 -0.04 2.02 1.88 1pbqA1 GLN 133 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 1pbqA1 GLN 133 HG3 0.14 0.30 0.06 -0.04 2.39 2.84 1pbqA1 GLN 133 HE21 0.12 -0.05 -0.05 -0.04 6.97 6.94 1pbqA1 GLN 133 HE22 0.14 -0.03 -0.27 -0.04 7.69 7.48 1pbqA1 TYR 134 H 0.28 0.35 -0.07 -0.55 8.29 8.30 1pbqA1 TYR 134 HA -0.00 0.19 0.95 -0.75 4.56 4.94 1pbqA1 TYR 134 HB2 -0.35 -0.00 0.10 -0.04 3.06 2.76 1pbqA1 TYR 134 HB3 -0.16 -0.04 0.03 -0.04 2.98 2.76 1pbqA1 TYR 134 HD2 0.26 0.09 0.04 -0.04 7.15 7.50 1pbqA1 TYR 134 HE2 0.27 -0.00 -0.01 -0.04 6.85 7.06 1pbqA1 ILE 135 H -0.08 0.43 0.12 -0.55 8.25 8.18 1pbqA1 ILE 135 HA -0.12 0.12 0.95 -0.75 4.18 4.38 1pbqA1 ILE 135 HB -0.28 0.08 0.04 -0.04 1.89 1.68 1pbqA1 ILE 135 HG12 -0.44 0.04 -0.18 -0.04 1.49 0.88 1pbqA1 ILE 135 HG13 -0.65 0.02 -0.64 -0.04 1.21 -0.10 1pbqA1 ILE 135 HG23 -0.32 -0.02 -0.22 -0.04 0.93 0.34 1pbqA1 ILE 135 HD13 -0.77 -0.04 -0.17 -0.04 0.88 -0.13 1pbqA1 GLU 136 H -0.19 0.78 0.26 -0.55 8.60 8.91 1pbqA1 GLU 136 HA -0.04 0.17 0.94 -0.75 4.29 4.60 1pbqA1 PHE 137 H 0.16 0.17 0.13 -0.55 8.34 8.24 1pbqA1 PHE 137 HA 0.02 0.30 0.89 -0.75 4.62 5.07 1pbqA1 PHE 137 HB2 0.00 -0.04 0.04 -0.04 3.15 3.11 1pbqA1 PHE 137 HB3 0.01 0.12 -0.07 -0.04 3.06 3.08 1pbqA1 PHE 137 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.10 1pbqA1 PHE 137 HE2 -0.01 -0.02 -0.23 -0.04 7.38 7.08 1pbqA1 PHE 137 HZ -0.04 0.01 -0.10 -0.04 7.32 7.14 1pbqA1 SER 138 H 0.21 0.25 0.18 -0.55 8.46 8.56 1pbqA1 SER 138 HA 0.12 0.10 0.50 -0.75 4.49 4.45 1pbqA1 SER 138 HB2 0.14 -0.05 0.06 -0.04 3.95 4.06 1pbqA1 SER 138 HB3 0.13 0.05 0.08 -0.04 3.93 4.15 1pbqA1 LYS 139 H 0.12 0.03 0.13 -0.55 8.42 8.15 1pbqA1 LYS 139 HA 0.07 0.09 0.41 -0.75 4.32 4.14 1pbqA1 PRO 140 HA -0.08 0.20 0.44 -0.51 4.44 4.50 1pbqA1 PRO 140 HB2 -0.12 -0.01 -0.03 -0.04 2.28 2.08 1pbqA1 PRO 140 HB3 -0.15 -0.05 0.01 -0.04 2.02 1.79 1pbqA1 PRO 140 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 1pbqA1 PRO 140 HG3 -0.07 0.03 -0.04 -0.04 2.03 1.91 1pbqA1 PRO 140 HD2 0.03 0.09 0.13 -0.04 3.68 3.88 1pbqA1 PRO 140 HD3 0.03 0.14 0.18 -0.04 3.65 3.95 1pbqA1 PHE 141 H -0.29 0.44 0.35 -0.55 8.34 8.29 1pbqA1 PHE 141 HA 0.18 0.17 0.69 -0.75 4.62 4.91 1pbqA1 PHE 141 HB2 0.11 -0.02 0.11 -0.04 3.15 3.31 1pbqA1 PHE 141 HB3 0.11 0.02 0.07 -0.04 3.06 3.21 1pbqA1 PHE 141 HD2 0.22 -0.01 -0.25 -0.04 7.28 7.20 1pbqA1 PHE 141 HE2 0.01 0.01 -0.24 -0.04 7.38 7.11 1pbqA1 PHE 141 HZ -0.17 -0.04 -0.29 -0.04 7.32 6.78 1pbqA1 LYS 142 H -0.27 0.21 -0.04 -0.55 8.42 7.77 1pbqA1 LYS 142 HA 0.01 0.09 0.41 -0.75 4.32 4.08 1pbqA1 LYS 142 HB2 0.46 0.15 -0.17 -0.04 1.87 2.27 1pbqA1 LYS 142 HB3 0.13 -0.12 -0.08 -0.04 1.79 1.69 1pbqA1 LYS 142 HG2 0.10 0.25 -0.04 -0.04 1.46 1.73 1pbqA1 LYS 142 HG3 0.18 0.01 0.09 -0.04 1.46 1.70 1pbqA1 LYS 142 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1pbqA1 LYS 142 HD3 0.33 -0.08 -0.06 -0.04 1.68 1.82 1pbqA1 LYS 142 HE2 0.22 0.04 -0.01 -0.04 2.99 3.20 1pbqA1 LYS 142 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 1pbqA1 TYR 143 H -0.21 0.15 0.12 -0.55 8.29 7.79 1pbqA1 TYR 143 HA -0.22 0.10 0.77 -0.75 4.56 4.45 1pbqA1 TYR 143 HB2 -0.07 -0.04 0.08 -0.04 3.06 3.00 1pbqA1 TYR 143 HB3 -0.14 0.11 0.15 -0.04 2.98 3.06 1pbqA1 TYR 143 HD2 -0.07 0.03 0.02 -0.04 7.15 7.08 1pbqA1 TYR 143 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.72 1pbqA1 GLN 144 H -0.24 0.79 0.19 -0.55 8.47 8.67 1pbqA1 GLN 144 HA -0.46 0.13 0.83 -0.75 4.36 4.11 1pbqA1 GLN 144 HB2 -2.05 0.02 -0.29 -0.04 2.15 -0.20 1pbqA1 GLN 144 HB3 -0.71 -0.06 -0.34 -0.04 2.02 0.87 1pbqA1 GLN 144 HG2 -0.50 -0.14 0.09 -0.04 2.40 1.81 1pbqA1 GLN 144 HG3 -0.75 -0.01 -0.10 -0.04 2.39 1.49 1pbqA1 GLN 144 HE21 -0.27 0.17 -0.12 -0.04 6.97 6.71 1pbqA1 GLN 144 HE22 -0.29 -0.09 -0.10 -0.04 7.69 7.17 1pbqA1 GLY 145 H -0.28 0.19 0.23 -0.55 8.43 8.03 1pbqA1 GLY 145 HA2 -0.25 0.32 0.29 -0.51 4.01 3.86 1pbqA1 GLY 145 HA3 -0.21 0.08 0.33 -0.51 4.01 3.70 1pbqA1 LEU 146 H -0.52 0.68 0.30 -0.55 8.37 8.29 1pbqA1 LEU 146 HA -0.32 0.13 1.01 -0.75 4.35 4.41 1pbqA1 LEU 146 HB2 -1.56 -0.00 0.02 -0.04 1.64 0.06 1pbqA1 LEU 146 HB3 -0.46 0.04 0.06 -0.04 1.64 1.24 1pbqA1 LEU 146 HG -0.28 0.13 -0.06 -0.04 1.64 1.40 1pbqA1 LEU 146 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.99 1pbqA1 LEU 146 HD23 -0.24 -0.03 -0.28 -0.04 0.89 0.30 1pbqA1 THR 147 H -0.18 0.54 0.30 -0.55 8.28 8.38 1pbqA1 THR 147 HA 0.03 0.20 0.57 -0.75 4.39 4.43 1pbqA1 THR 147 HB -0.04 -0.05 -0.18 -0.04 4.32 4.01 1pbqA1 THR 147 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 1pbqA1 ILE 148 H 0.11 0.35 0.20 -0.55 8.25 8.36 1pbqA1 ILE 148 HA 0.10 0.28 1.11 -0.75 4.18 4.92 1pbqA1 ILE 148 HB 0.11 0.10 0.02 -0.04 1.89 2.08 1pbqA1 ILE 148 HG12 0.18 0.02 -0.26 -0.04 1.49 1.39 1pbqA1 ILE 148 HG13 0.32 -0.15 -0.48 -0.04 1.21 0.86 1pbqA1 ILE 148 HG23 0.13 0.01 -0.30 -0.04 0.93 0.72 1pbqA1 ILE 148 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.51 1pbqA1 LEU 149 H 0.11 0.59 0.34 -0.55 8.37 8.86 1pbqA1 LEU 149 HA 0.10 0.30 0.96 -0.75 4.35 4.96 1pbqA1 LEU 149 HB2 0.17 -0.09 0.01 -0.04 1.64 1.69 1pbqA1 LEU 149 HB3 0.24 -0.09 0.15 -0.04 1.64 1.89 1pbqA1 LEU 149 HG 0.09 0.14 -0.15 -0.04 1.64 1.68 1pbqA1 LEU 149 HD13 0.09 0.03 -0.15 -0.04 0.93 0.86 1pbqA1 LEU 149 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.87 1pbqA1 VAL 150 H 0.08 0.67 0.37 -0.55 8.24 8.81 1pbqA1 VAL 150 HA 0.09 0.22 0.79 -0.75 4.13 4.48 1pbqA1 VAL 150 HB 0.14 0.03 0.15 -0.04 2.12 2.40 1pbqA1 VAL 150 HG13 0.16 -0.03 -0.33 -0.04 0.97 0.74 1pbqA1 VAL 150 HG23 0.08 0.06 -0.25 -0.04 0.95 0.80 1pbqA1 LYS 151 H 0.07 0.17 0.21 -0.55 8.42 8.32 1pbqA1 LYS 151 HA 0.03 0.22 0.78 -0.75 4.32 4.60 1pbqA1 LYS 151 HB2 0.03 0.06 0.19 -0.04 1.87 2.12 1pbqA1 LYS 151 HB3 0.05 -0.06 0.11 -0.04 1.79 1.85 1pbqA1 LYS 151 HG2 0.02 0.00 0.15 -0.04 1.46 1.59 1pbqA1 LYS 151 HG3 0.01 0.11 0.22 -0.04 1.46 1.76 1pbqA1 LYS 151 HD2 0.01 0.15 0.12 -0.04 1.69 1.93 1pbqA1 LYS 151 HD3 0.03 -0.07 0.07 -0.04 1.68 1.67 1pbqA1 LYS 151 HE2 0.01 -0.00 0.07 -0.04 2.99 3.03 1pbqA1 LYS 151 HE3 0.01 -0.07 0.09 -0.04 2.99 2.98 1pbqA1 LYS 152 H 0.02 0.64 0.21 -0.55 8.42 8.73 1pbqA1 LYS 152 HA 0.03 -0.02 0.31 -0.75 4.32 3.89 1pbqA1 GLY 153 H 0.03 0.14 0.10 -0.55 8.43 8.15 1pbqA1 GLY 153 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1pbqA1 GLY 153 HA3 0.03 0.18 0.76 -0.51 4.01 4.46 1pbqA1 THR 154 H 0.06 0.57 -0.29 -0.55 8.28 8.06 1pbqA1 THR 154 HA 0.06 0.00 0.43 -0.75 4.39 4.12 1pbqA1 THR 154 HB 0.11 0.05 0.06 -0.04 4.32 4.50 1pbqA1 THR 154 HG23 0.23 -0.02 -0.18 -0.04 1.22 1.21 1pbqA1 ARG 155 H 0.01 0.15 0.15 -0.55 8.46 8.22 1pbqA1 ARG 155 HA 0.01 0.17 0.93 -0.75 4.34 4.69 1pbqA1 ILE 156 H -0.00 0.33 0.03 -0.55 8.25 8.06 1pbqA1 ILE 156 HA -0.10 0.09 0.74 -0.75 4.18 4.15 1pbqA1 ILE 156 HB 0.03 0.06 -0.10 -0.04 1.89 1.84 1pbqA1 ILE 156 HG12 0.01 -0.01 -0.66 -0.04 1.49 0.80 1pbqA1 ILE 156 HG13 0.16 0.05 -0.24 -0.04 1.21 1.14 1pbqA1 ILE 156 HG23 -0.05 -0.06 -0.19 -0.04 0.93 0.59 1pbqA1 ILE 156 HD13 -0.45 0.03 -0.04 -0.04 0.88 0.38 1pbqA1 THR 157 H -0.08 0.15 0.09 -0.55 8.28 7.89 1pbqA1 THR 157 HA -0.03 0.15 0.50 -0.75 4.39 4.25 1pbqA1 THR 157 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1pbqA1 THR 157 HG23 -0.05 0.02 0.00 -0.04 1.22 1.16 1pbqA1 GLY 158 H -0.08 0.16 -0.23 -0.55 8.43 7.74 1pbqA1 GLY 158 HA2 -0.05 0.21 0.22 -0.51 4.01 3.88 1pbqA1 GLY 158 HA3 -0.10 0.15 0.88 -0.51 4.01 4.43 1pbqA1 ILE 159 H -0.50 0.26 0.09 -0.55 8.25 7.55 1pbqA1 ILE 159 HA -0.42 0.12 0.31 -0.75 4.18 3.44 1pbqA1 ILE 159 HB -2.17 0.01 0.04 -0.04 1.89 -0.27 1pbqA1 ILE 159 HG12 -0.52 -0.03 -0.04 -0.04 1.49 0.86 1pbqA1 ILE 159 HG13 -0.24 0.05 0.02 -0.04 1.21 1.00 1pbqA1 ILE 159 HG23 -0.47 0.01 -0.14 -0.04 0.93 0.29 1pbqA1 ILE 159 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 1pbqA1 ASN 160 H -0.19 0.00 -0.53 -0.55 8.53 7.27 1pbqA1 ASN 160 HA -0.11 0.27 0.80 -0.75 4.76 4.98 1pbqA1 ASN 160 HB2 -0.09 -0.03 -0.07 -0.04 2.88 2.65 1pbqA1 ASN 160 HB3 -0.07 0.04 0.07 -0.04 2.79 2.79 1pbqA1 ASN 160 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.87 1pbqA1 ASN 160 HD22 -0.08 -0.00 -0.06 -0.04 7.74 7.55 1pbqA1 ASP 161 H -0.15 0.34 -0.32 -0.55 8.40 7.73 1pbqA1 ASP 161 HA -0.10 0.12 0.40 -0.75 4.63 4.30 1pbqA1 ASP 161 HB2 -0.12 -0.22 0.14 -0.04 2.71 2.48 1pbqA1 ASP 161 HB3 -0.16 0.10 0.06 -0.04 2.70 2.66 1pbqA1 PRO 162 HA -0.06 0.10 0.40 -0.51 4.44 4.37 1pbqA1 PRO 162 HB2 -0.09 0.02 0.08 -0.04 2.28 2.24 1pbqA1 PRO 162 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 1pbqA1 PRO 162 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 1pbqA1 PRO 162 HG3 -0.05 0.09 0.11 -0.04 2.03 2.13 1pbqA1 PRO 162 HD2 -0.10 0.07 0.21 -0.04 3.68 3.81 1pbqA1 PRO 162 HD3 -0.08 0.14 0.25 -0.04 3.65 3.92 1pbqA1 ARG 163 H -0.18 0.08 -0.21 -0.55 8.46 7.60 1pbqA1 ARG 163 HA -0.10 0.22 0.35 -0.75 4.34 4.05 1pbqA1 ARG 163 HB2 -0.49 -0.06 -0.02 -0.04 1.90 1.29 1pbqA1 ARG 163 HB3 -0.57 0.06 -0.02 -0.04 1.80 1.23 1pbqA1 ARG 163 HG2 -0.16 0.06 -0.01 -0.04 1.67 1.52 1pbqA1 ARG 163 HG3 -0.22 -0.06 -0.01 -0.04 1.67 1.33 1pbqA1 ARG 163 HD2 -0.62 0.02 -0.04 -0.04 3.22 2.53 1pbqA1 ARG 163 HD3 -0.21 0.01 -0.03 -0.04 3.22 2.94 1pbqA1 LEU 164 H -0.16 0.31 -0.57 -0.55 8.37 7.39 1pbqA1 LEU 164 HA -0.48 0.17 0.70 -0.75 4.35 3.98 1pbqA1 LEU 164 HB2 -0.22 0.03 -0.03 -0.04 1.64 1.38 1pbqA1 LEU 164 HB3 -0.28 0.04 -0.13 -0.04 1.64 1.23 1pbqA1 LEU 164 HG -0.94 0.00 -0.09 -0.04 1.64 0.57 1pbqA1 LEU 164 HD13 -0.15 -0.00 -0.31 -0.04 0.93 0.42 1pbqA1 LEU 164 HD23 -0.20 0.03 -0.14 -0.04 0.89 0.54 1pbqA1 ARG 165 H -0.08 0.42 -0.05 -0.55 8.46 8.20 1pbqA1 ARG 165 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1pbqA1 ASN 166 H -0.01 0.47 -0.33 -0.55 8.53 8.12 1pbqA1 ASN 166 HA 0.05 0.15 0.82 -0.75 4.76 5.03 1pbqA1 ASN 166 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 1pbqA1 ASN 166 HB3 0.02 -0.02 0.05 -0.04 2.79 2.79 1pbqA1 ASN 166 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.86 1pbqA1 ASN 166 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1pbqA1 PRO 167 HA 0.05 0.13 0.41 -0.51 4.44 4.52 1pbqA1 PRO 167 HB2 0.13 -0.04 -0.04 -0.04 2.28 2.29 1pbqA1 PRO 167 HB3 -0.22 -0.00 0.06 -0.04 2.02 1.82 1pbqA1 PRO 167 HG2 0.16 0.08 -0.12 -0.04 2.03 2.11 1pbqA1 PRO 167 HG3 0.22 0.18 -0.07 -0.04 2.03 2.32 1pbqA1 PRO 167 HD2 0.09 0.03 0.06 -0.04 3.68 3.82 1pbqA1 PRO 167 HD3 0.10 0.31 -0.58 -0.04 3.65 3.43 1pbqA1 SER 168 H 0.10 0.41 0.25 -0.55 8.46 8.67 1pbqA1 SER 168 HA 0.13 0.10 0.51 -0.75 4.49 4.48 1pbqA1 SER 168 HB2 0.08 -0.02 0.14 -0.04 3.95 4.11 1pbqA1 SER 168 HB3 0.07 0.21 -0.24 -0.04 3.93 3.93 1pbqA1 ASP 169 H 0.11 0.18 0.12 -0.55 8.40 8.26 1pbqA1 ASP 169 HA 0.13 0.11 0.32 -0.75 4.63 4.44 1pbqA1 ASP 169 HB2 0.07 -0.02 0.05 -0.04 2.71 2.77 1pbqA1 ASP 169 HB3 0.08 0.06 0.09 -0.04 2.70 2.88 1pbqA1 LYS 170 H 0.10 -0.03 -0.60 -0.55 8.42 7.34 1pbqA1 LYS 170 HA 0.07 0.11 0.45 -0.75 4.32 4.19 1pbqA1 LYS 170 HB2 0.08 0.00 -0.02 -0.04 1.87 1.89 1pbqA1 LYS 170 HB3 0.05 0.02 -0.00 -0.04 1.79 1.82 1pbqA1 LYS 170 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1pbqA1 LYS 170 HG3 0.05 -0.08 -0.02 -0.04 1.46 1.38 1pbqA1 LYS 170 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1pbqA1 LYS 170 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1pbqA1 LYS 170 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1pbqA1 LYS 170 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1pbqA1 PHE 171 H 0.22 0.38 -0.21 -0.55 8.34 8.18 1pbqA1 PHE 171 HA -0.11 0.14 0.78 -0.75 4.62 4.68 1pbqA1 PHE 171 HB2 -0.04 -0.02 -0.12 -0.04 3.15 2.93 1pbqA1 PHE 171 HB3 0.05 0.05 0.14 -0.04 3.06 3.26 1pbqA1 PHE 171 HD2 0.01 0.07 -0.12 -0.04 7.28 7.20 1pbqA1 PHE 171 HE2 0.02 -0.03 -0.18 -0.04 7.38 7.15 1pbqA1 PHE 171 HZ 0.06 0.01 -0.25 -0.04 7.32 7.09 1pbqA1 ILE 172 H 0.69 0.18 0.00 -0.55 8.25 8.57 1pbqA1 ILE 172 HA 0.06 0.15 0.68 -0.75 4.18 4.31 1pbqA1 ILE 172 HB -0.32 -0.09 0.16 -0.04 1.89 1.60 1pbqA1 ILE 172 HG12 -0.34 -0.01 -0.02 -0.04 1.49 1.08 1pbqA1 ILE 172 HG13 0.07 -0.01 -0.10 -0.04 1.21 1.14 1pbqA1 ILE 172 HG23 -0.67 0.01 -0.10 -0.04 0.93 0.13 1pbqA1 ILE 172 HD13 -0.08 0.03 0.04 -0.04 0.88 0.83 1pbqA1 TYR 173 H 0.19 0.27 0.24 -0.55 8.29 8.44 1pbqA1 TYR 173 HA -0.00 0.25 1.00 -0.75 4.56 5.05 1pbqA1 TYR 173 HB2 0.11 -0.05 0.02 -0.04 3.06 3.09 1pbqA1 TYR 173 HB3 0.13 -0.00 -0.14 -0.04 2.98 2.92 1pbqA1 TYR 173 HD2 0.10 0.03 -0.15 -0.04 7.15 7.09 1pbqA1 TYR 173 HE2 -0.09 0.03 0.04 -0.04 6.85 6.79 1pbqA1 ALA 174 H 0.26 0.51 0.36 -0.55 8.40 8.98 1pbqA1 ALA 174 HA 0.13 0.04 0.49 -0.75 4.34 4.24 1pbqA1 ALA 174 HB3 0.17 0.03 -0.20 -0.04 1.41 1.36 1pbqA1 THR 175 H 0.14 0.21 0.14 -0.55 8.28 8.23 1pbqA1 THR 175 HA 0.35 0.21 0.76 -0.75 4.39 4.95 1pbqA1 THR 175 HB 0.08 0.06 -0.09 -0.04 4.32 4.33 1pbqA1 THR 175 HG23 0.14 0.02 -0.20 -0.04 1.22 1.14 1pbqA1 VAL 176 H 0.28 0.08 0.15 -0.55 8.24 8.21 1pbqA1 VAL 176 HA 0.07 0.24 0.82 -0.75 4.13 4.50 1pbqA1 VAL 176 HB 0.22 -0.15 0.11 -0.04 2.12 2.26 1pbqA1 VAL 176 HG13 0.07 0.07 -0.26 -0.04 0.97 0.81 1pbqA1 VAL 176 HG23 -0.61 -0.01 -0.21 -0.04 0.95 0.09 1pbqA1 LYS 177 H 0.07 0.71 0.19 -0.55 8.42 8.83 1pbqA1 LYS 177 HA 0.09 -0.05 0.37 -0.75 4.32 3.98 1pbqA1 GLN 178 H 0.12 0.13 0.17 -0.55 8.47 8.34 1pbqA1 GLN 178 HA 0.12 0.01 0.32 -0.75 4.36 4.07 1pbqA1 GLN 178 HB2 0.09 0.21 -0.09 -0.04 2.15 2.33 1pbqA1 GLN 178 HB3 0.09 -0.03 0.19 -0.04 2.02 2.23 1pbqA1 GLN 178 HG2 0.07 -0.05 -0.16 -0.04 2.40 2.22 1pbqA1 GLN 178 HG3 0.06 0.04 -0.05 -0.04 2.39 2.40 1pbqA1 GLN 178 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 1pbqA1 GLN 178 HE22 0.06 0.03 -0.02 -0.04 7.69 7.72 1pbqA1 SER 179 H 0.21 0.28 -0.26 -0.55 8.46 8.15 1pbqA1 SER 179 HA 0.21 0.20 0.63 -0.75 4.49 4.78 1pbqA1 SER 179 HB2 0.45 -0.13 0.20 -0.04 3.95 4.42 1pbqA1 SER 179 HB3 0.46 0.15 0.02 -0.04 3.93 4.53 1pbqA1 SER 180 H 0.06 0.18 0.18 -0.55 8.46 8.34 1pbqA1 SER 180 HA 0.08 0.14 0.39 -0.75 4.49 4.34 1pbqA1 SER 180 HB2 -0.07 0.04 0.14 -0.04 3.95 4.01 1pbqA1 SER 180 HB3 -0.16 -0.04 0.12 -0.04 3.93 3.81 1pbqA1 VAL 181 H 0.10 0.04 -0.18 -0.55 8.24 7.66 1pbqA1 VAL 181 HA 0.26 0.14 0.42 -0.75 4.13 4.20 1pbqA1 VAL 181 HB 0.36 -0.06 0.09 -0.04 2.12 2.46 1pbqA1 VAL 181 HG13 0.30 0.05 -0.17 -0.04 0.97 1.11 1pbqA1 VAL 181 HG23 -0.08 0.01 0.00 -0.04 0.95 0.84 1pbqA1 ASP 182 H 0.28 0.05 -0.19 -0.55 8.40 8.00 1pbqA1 ASP 182 HA 0.29 0.08 0.33 -0.75 4.63 4.58 1pbqA1 ASP 182 HB2 0.21 0.14 0.05 -0.04 2.71 3.08 1pbqA1 ASP 182 HB3 0.22 0.04 0.15 -0.04 2.70 3.06 1pbqA1 ILE 183 H 0.21 0.57 -0.22 -0.55 8.25 8.25 1pbqA1 ILE 183 HA 0.14 0.06 0.34 -0.75 4.18 3.97 1pbqA1 ILE 183 HB 0.13 0.03 0.04 -0.04 1.89 2.05 1pbqA1 ILE 183 HG12 0.10 -0.00 -0.05 -0.04 1.49 1.50 1pbqA1 ILE 183 HG13 0.14 0.06 -0.13 -0.04 1.21 1.24 1pbqA1 ILE 183 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 1pbqA1 ILE 183 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1pbqA1 TYR 184 H 0.32 0.38 -0.33 -0.55 8.29 8.10 1pbqA1 TYR 184 HA -0.01 0.03 0.42 -0.75 4.56 4.25 1pbqA1 TYR 184 HB2 0.04 0.07 0.13 -0.04 3.06 3.25 1pbqA1 TYR 184 HB3 0.19 0.08 0.15 -0.04 2.98 3.36 1pbqA1 TYR 184 HD2 -0.18 0.01 -0.08 -0.04 7.15 6.85 1pbqA1 TYR 184 HE2 -1.08 -0.01 -0.04 -0.04 6.85 5.68 1pbqA1 PHE 185 H 0.59 0.55 -0.10 -0.55 8.34 8.83 1pbqA1 PHE 185 HA 0.05 0.00 0.43 -0.75 4.62 4.34 1pbqA1 PHE 185 HB2 0.35 0.07 0.11 -0.04 3.15 3.64 1pbqA1 PHE 185 HB3 0.41 0.00 -0.07 -0.04 3.06 3.36 1pbqA1 PHE 185 HD2 0.35 0.14 -0.02 -0.04 7.28 7.71 1pbqA1 PHE 185 HE2 0.41 -0.01 -0.08 -0.04 7.38 7.66 1pbqA1 PHE 185 HZ 0.46 -0.02 -0.09 -0.04 7.32 7.63 1pbqA1 ARG 186 H 0.17 0.40 -0.30 -0.55 8.46 8.18 1pbqA1 ARG 186 HA -1.15 0.04 0.36 -0.75 4.34 2.82 1pbqA1 ARG 186 HB2 0.03 0.02 0.08 -0.04 1.90 1.98 1pbqA1 ARG 186 HB3 -0.05 0.10 0.09 -0.04 1.80 1.90 1pbqA1 ARG 186 HG2 -0.26 0.01 -0.14 -0.04 1.67 1.25 1pbqA1 ARG 186 HG3 -0.48 -0.02 0.01 -0.04 1.67 1.14 1pbqA1 ARG 186 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.11 1pbqA1 ARG 186 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1pbqA1 ARG 187 H -0.16 0.30 -0.37 -0.55 8.46 7.68 1pbqA1 ARG 187 HA -0.16 0.11 0.58 -0.75 4.34 4.12 1pbqA1 GLN 188 H -0.28 0.33 -0.35 -0.55 8.47 7.63 1pbqA1 GLN 188 HA -0.25 0.07 0.77 -0.75 4.36 4.19 1pbqA1 VAL 189 H -0.12 0.23 0.19 -0.55 8.24 7.99 1pbqA1 VAL 189 HA -0.06 0.14 0.41 -0.75 4.13 3.86 1pbqA1 GLU 190 H -0.08 0.06 -0.14 -0.55 8.60 7.90 1pbqA1 GLU 190 HA -0.01 0.12 0.42 -0.75 4.29 4.06 1pbqA1 LEU 191 H -0.05 0.40 -0.61 -0.55 8.37 7.56 1pbqA1 LEU 191 HA 0.09 0.19 0.91 -0.75 4.35 4.79 1pbqA1 LEU 191 HB2 -0.05 0.25 0.10 -0.04 1.64 1.90 1pbqA1 LEU 191 HB3 0.18 -0.09 0.16 -0.04 1.64 1.85 1pbqA1 LEU 191 HG -0.13 -0.11 -0.16 -0.04 1.64 1.19 1pbqA1 LEU 191 HD13 -0.66 0.00 -0.03 -0.04 0.93 0.20 1pbqA1 LEU 191 HD23 0.09 0.03 -0.09 -0.04 0.89 0.89 1pbqA1 SER 192 H 0.04 0.44 -0.20 -0.55 8.46 8.19 1pbqA1 SER 192 HA 0.13 0.07 0.36 -0.75 4.49 4.29 1pbqA1 THR 193 H 0.11 0.15 -0.25 -0.55 8.28 7.74 1pbqA1 THR 193 HA 0.12 0.06 0.42 -0.75 4.39 4.23 1pbqA1 THR 193 HB 0.11 0.03 0.11 -0.04 4.32 4.53 1pbqA1 THR 193 HG23 0.10 0.03 0.01 -0.04 1.22 1.31 1pbqA1 MET 194 H 0.23 0.13 -0.12 -0.55 8.47 8.16 1pbqA1 MET 194 HA 0.35 0.14 0.46 -0.75 4.52 4.72 1pbqA1 MET 194 HB2 0.47 0.05 0.12 -0.04 2.15 2.74 1pbqA1 MET 194 HB3 0.55 -0.08 0.01 -0.04 2.03 2.47 1pbqA1 MET 194 HG2 0.25 0.36 -0.00 -0.04 2.63 3.20 1pbqA1 MET 194 HG3 0.20 -0.05 0.06 -0.04 2.56 2.73 1pbqA1 MET 194 HE3 -0.03 0.00 -0.07 -0.04 2.10 1.95 1pbqA1 TYR 195 H 0.40 0.63 -0.14 -0.55 8.29 8.63 1pbqA1 TYR 195 HA 0.21 -0.06 0.40 -0.75 4.56 4.36 1pbqA1 TYR 195 HB2 0.26 0.06 -0.11 -0.04 3.06 3.23 1pbqA1 TYR 195 HB3 0.14 0.12 0.03 -0.04 2.98 3.23 1pbqA1 TYR 195 HD2 0.16 -0.01 -0.25 -0.04 7.15 7.01 1pbqA1 TYR 195 HE2 0.08 0.01 -0.04 -0.04 6.85 6.87 1pbqA1 ARG 196 H 0.23 0.54 -0.18 -0.55 8.46 8.50 1pbqA1 ARG 196 HA 0.04 0.00 0.42 -0.75 4.34 4.05 1pbqA1 HIS 197 H 0.16 0.30 -0.34 -0.55 8.41 7.98 1pbqA1 HIS 197 HA -0.02 0.06 0.54 -0.75 4.63 4.46 1pbqA1 HIS 197 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1pbqA1 HIS 197 HB3 -0.13 0.15 0.20 -0.04 3.20 3.38 1pbqA1 HIS 197 HD2 -0.99 0.06 -0.17 -0.04 6.97 5.83 1pbqA1 HIS 197 HE1 -0.13 0.12 -0.08 -0.04 7.75 7.61 1pbqA1 MET 198 H 0.02 0.56 0.04 -0.55 8.47 8.54 1pbqA1 MET 198 HA -0.06 0.18 0.50 -0.75 4.52 4.39 1pbqA1 MET 198 HB2 -0.09 0.06 0.17 -0.04 2.15 2.25 1pbqA1 MET 198 HB3 -0.06 -0.19 -0.00 -0.04 2.03 1.74 1pbqA1 MET 198 HG2 0.10 -0.10 -0.12 -0.04 2.63 2.47 1pbqA1 MET 198 HG3 0.07 0.18 0.04 -0.04 2.56 2.81 1pbqA1 MET 198 HE3 -0.55 -0.04 -0.17 -0.04 2.10 1.30 1pbqA1 GLU 199 H -0.36 0.73 -0.09 -0.55 8.60 8.34 1pbqA1 GLU 199 HA -0.23 -0.10 0.37 -0.75 4.29 3.57 1pbqA1 LYS 200 H -0.24 0.34 -0.64 -0.55 8.42 7.32 1pbqA1 LYS 200 HA -0.28 0.05 0.58 -0.75 4.32 3.92 1pbqA1 LYS 200 HB2 -0.51 0.23 0.13 -0.04 1.87 1.68 1pbqA1 LYS 200 HB3 -0.59 -0.08 0.11 -0.04 1.79 1.19 1pbqA1 LYS 200 HG2 -0.18 -0.08 0.03 -0.04 1.46 1.18 1pbqA1 LYS 200 HG3 -0.17 0.18 0.07 -0.04 1.46 1.50 1pbqA1 LYS 200 HD2 -0.17 -0.06 0.03 -0.04 1.69 1.45 1pbqA1 LYS 200 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.51 1pbqA1 LYS 200 HE2 -0.06 0.19 0.02 -0.04 2.99 3.10 1pbqA1 LYS 200 HE3 -0.19 0.07 0.10 -0.04 2.99 2.93 1pbqA1 HIS 201 H -0.17 0.48 -0.12 -0.55 8.41 8.06 1pbqA1 HIS 201 HA -0.21 0.22 1.01 -0.75 4.63 4.90 1pbqA1 HIS 201 HB2 -0.16 0.08 0.02 -0.04 3.26 3.15 1pbqA1 HIS 201 HB3 -0.09 -0.08 0.07 -0.04 3.20 3.05 1pbqA1 HIS 201 HD2 -0.14 -0.00 -0.00 -0.04 6.97 6.78 1pbqA1 HIS 201 HE1 -0.49 -0.06 -0.04 -0.04 7.75 7.11 1pbqA1 ASN 202 H -0.08 0.30 0.08 -0.55 8.53 8.28 1pbqA1 ASN 202 HA 0.11 -0.03 0.47 -0.75 4.76 4.57 1pbqA1 ASN 202 HB2 -0.05 0.09 0.06 -0.04 2.88 2.94 1pbqA1 ASN 202 HB3 0.03 -0.13 -0.06 -0.04 2.79 2.60 1pbqA1 ASN 202 HD21 -0.02 -0.05 -0.19 -0.04 7.03 6.72 1pbqA1 ASN 202 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.58 1pbqA1 TYR 203 H 0.20 0.44 0.39 -0.55 8.29 8.76 1pbqA1 TYR 203 HA -0.07 0.30 0.92 -0.75 4.56 4.95 1pbqA1 TYR 203 HB2 -0.20 -0.03 0.04 -0.04 3.06 2.83 1pbqA1 TYR 203 HB3 -0.16 -0.20 0.07 -0.04 2.98 2.64 1pbqA1 TYR 203 HD2 -0.11 -0.10 -0.09 -0.04 7.15 6.81 1pbqA1 TYR 203 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 1pbqA1 GLU 204 H 0.02 0.19 0.17 -0.55 8.60 8.43 1pbqA1 GLU 204 HA 0.01 0.13 0.49 -0.75 4.29 4.17 1pbqA1 GLU 204 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 1pbqA1 GLU 204 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1pbqA1 GLU 204 HG2 -0.05 0.02 0.08 -0.04 2.34 2.35 1pbqA1 GLU 204 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1pbqA1 SER 205 H -0.01 0.15 -0.03 -0.55 8.46 8.03 1pbqA1 SER 205 HA -0.03 0.24 0.69 -0.75 4.49 4.63 1pbqA1 SER 205 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 1pbqA1 SER 205 HB3 -0.01 0.21 -0.14 -0.04 3.93 3.95 1pbqA1 ALA 206 H -0.14 0.24 0.16 -0.55 8.40 8.12 1pbqA1 ALA 206 HA -0.69 0.10 0.42 -0.75 4.34 3.43 1pbqA1 ALA 206 HB3 -0.37 0.03 0.10 -0.04 1.41 1.14 1pbqA1 ALA 207 H -0.12 0.10 -0.09 -0.55 8.40 7.75 1pbqA1 ALA 207 HA -0.12 0.12 0.36 -0.75 4.34 3.94 1pbqA1 ALA 207 HB3 -0.05 0.03 0.04 -0.04 1.41 1.40 1pbqA1 GLU 208 H -0.15 0.03 -0.31 -0.55 8.60 7.63 1pbqA1 GLU 208 HA -0.13 0.12 0.39 -0.75 4.29 3.92 1pbqA1 GLU 208 HB2 -0.03 -0.08 0.10 -0.04 2.09 2.04 1pbqA1 GLU 208 HB3 0.07 0.09 0.01 -0.04 1.99 2.11 1pbqA1 GLU 208 HG2 -0.02 0.09 0.01 -0.04 2.34 2.39 1pbqA1 GLU 208 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.17 1pbqA1 ALA 209 H -0.53 0.29 -0.28 -0.55 8.40 7.32 1pbqA1 ALA 209 HA -1.41 0.11 0.38 -0.75 4.34 2.66 1pbqA1 ALA 209 HB3 -1.37 0.01 0.01 -0.04 1.41 0.02 1pbqA1 ILE 210 H -0.63 0.62 -0.05 -0.55 8.25 7.63 1pbqA1 ILE 210 HA -0.29 0.04 0.35 -0.75 4.18 3.53 1pbqA1 ILE 210 HB -0.20 0.08 0.13 -0.04 1.89 1.86 1pbqA1 ILE 210 HG12 0.02 -0.00 -0.03 -0.04 1.49 1.44 1pbqA1 ILE 210 HG13 -0.41 0.03 0.03 -0.04 1.21 0.82 1pbqA1 ILE 210 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 1pbqA1 ILE 210 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.74 1pbqA1 GLN 211 H -0.25 0.48 -0.23 -0.55 8.47 7.94 1pbqA1 GLN 211 HA -0.11 0.03 0.39 -0.75 4.36 3.92 1pbqA1 GLN 211 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 1pbqA1 GLN 211 HB3 -0.13 0.09 0.08 -0.04 2.02 2.01 1pbqA1 GLN 211 HG2 -0.06 -0.02 -0.03 -0.04 2.40 2.25 1pbqA1 GLN 211 HG3 -0.07 0.01 -0.13 -0.04 2.39 2.16 1pbqA1 GLN 211 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 1pbqA1 GLN 211 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1pbqA1 ALA 212 H -0.33 0.42 -0.31 -0.55 8.40 7.63 1pbqA1 ALA 212 HA -0.12 0.03 0.38 -0.75 4.34 3.87 1pbqA1 ALA 212 HB3 -0.35 0.04 0.04 -0.04 1.41 1.10 1pbqA1 VAL 213 H -0.24 0.38 -0.35 -0.55 8.24 7.48 1pbqA1 VAL 213 HA -0.12 0.42 0.57 -0.75 4.13 4.24 1pbqA1 VAL 213 HB -0.09 0.10 0.06 -0.04 2.12 2.15 1pbqA1 VAL 213 HG13 -0.00 0.01 -0.27 -0.04 0.97 0.66 1pbqA1 VAL 213 HG23 -0.10 0.04 -0.21 -0.04 0.95 0.64 1pbqA1 ARG 214 H -0.10 0.36 -0.12 -0.55 8.46 8.05 1pbqA1 ARG 214 HA -0.03 0.04 0.36 -0.75 4.34 3.96 1pbqA1 ARG 214 HB2 -0.06 0.11 0.13 -0.04 1.90 2.03 1pbqA1 ARG 214 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 1pbqA1 ARG 214 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.53 1pbqA1 ARG 214 HG3 -0.07 0.18 0.02 -0.04 1.67 1.76 1pbqA1 ARG 214 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 1pbqA1 ARG 214 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1pbqA1 ASP 215 H -0.07 0.41 -0.31 -0.55 8.40 7.88 1pbqA1 ASP 215 HA -0.03 0.12 0.64 -0.75 4.63 4.62 1pbqA1 ASP 215 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 1pbqA1 ASP 215 HB3 -0.03 -0.04 0.14 -0.04 2.70 2.73 1pbqA1 ASN 216 H -0.04 0.41 -0.59 -0.55 8.53 7.76 1pbqA1 ASN 216 HA -0.02 0.09 0.29 -0.75 4.76 4.37 1pbqA1 ASN 216 HB2 0.00 0.15 0.01 -0.04 2.88 3.01 1pbqA1 ASN 216 HB3 0.04 -0.07 0.19 -0.04 2.79 2.91 1pbqA1 ASN 216 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1pbqA1 ASN 216 HD22 0.01 0.00 -0.14 -0.04 7.74 7.57 1pbqA1 LYS 217 H -0.10 0.57 -0.06 -0.55 8.42 8.28 1pbqA1 LYS 217 HA -0.10 0.16 0.78 -0.75 4.32 4.41 1pbqA1 LYS 217 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.77 1pbqA1 LYS 217 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1pbqA1 LYS 217 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.36 1pbqA1 LYS 217 HG3 -0.04 0.12 -0.18 -0.04 1.46 1.33 1pbqA1 LYS 217 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 1pbqA1 LYS 217 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1pbqA1 LYS 217 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1pbqA1 LYS 217 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1pbqA1 LEU 218 H -0.19 0.40 -0.09 -0.55 8.37 7.95 1pbqA1 LEU 218 HA -0.28 0.15 0.68 -0.75 4.35 4.14 1pbqA1 LEU 218 HB2 -0.14 0.02 -0.16 -0.04 1.64 1.32 1pbqA1 LEU 218 HB3 -0.26 -0.07 -0.28 -0.04 1.64 0.99 1pbqA1 LEU 218 HG -0.10 -0.05 -0.47 -0.04 1.64 0.97 1pbqA1 LEU 218 HD13 0.02 0.03 -0.16 -0.04 0.93 0.78 1pbqA1 LEU 218 HD23 -0.36 0.01 -0.17 -0.04 0.89 0.33 1pbqA1 HIS 219 H -0.49 0.38 0.16 -0.55 8.41 7.91 1pbqA1 HIS 219 HA -0.16 0.13 0.68 -0.75 4.63 4.53 1pbqA1 HIS 219 HB2 -1.20 0.09 0.01 -0.04 3.26 2.12 1pbqA1 HIS 219 HB3 -0.69 -0.05 0.05 -0.04 3.20 2.47 1pbqA1 HIS 219 HD2 -0.07 0.01 -0.10 -0.04 6.97 6.76 1pbqA1 HIS 219 HE1 -0.06 0.10 -0.05 -0.04 7.75 7.70 1pbqA1 ALA 220 H -0.09 0.34 0.15 -0.55 8.40 8.26 1pbqA1 ALA 220 HA 0.11 0.40 0.77 -0.75 4.34 4.86 1pbqA1 ALA 220 HB3 0.24 -0.02 -0.14 -0.04 1.41 1.44 1pbqA1 PHE 221 H 0.20 0.62 0.26 -0.55 8.34 8.87 1pbqA1 PHE 221 HA 0.02 0.27 0.98 -0.75 4.62 5.13 1pbqA1 PHE 221 HB2 -0.12 0.07 -0.16 -0.04 3.15 2.90 1pbqA1 PHE 221 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 1pbqA1 PHE 221 HD2 -0.09 0.12 -0.09 -0.04 7.28 7.18 1pbqA1 PHE 221 HE2 -0.47 -0.11 -0.12 -0.04 7.38 6.64 1pbqA1 PHE 221 HZ -1.89 -0.15 -0.02 -0.04 7.32 5.23 1pbqA1 ILE 222 H 0.03 0.63 0.31 -0.55 8.25 8.67 1pbqA1 ILE 222 HA 0.01 0.28 0.86 -0.75 4.18 4.57 1pbqA1 ILE 222 HB 0.02 -0.06 0.06 -0.04 1.89 1.88 1pbqA1 ILE 222 HG12 0.17 0.02 -0.15 -0.04 1.49 1.50 1pbqA1 ILE 222 HG13 0.14 0.01 -0.13 -0.04 1.21 1.19 1pbqA1 ILE 222 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.99 1pbqA1 ILE 222 HD13 0.08 -0.00 -0.14 -0.04 0.88 0.78 1pbqA1 TRP 223 H -0.05 0.56 0.35 -0.55 7.97 8.28 1pbqA1 TRP 223 HA -0.25 0.00 0.66 -0.75 4.62 4.28 1pbqA1 TRP 223 HB2 -1.54 0.09 -0.60 -0.04 3.23 1.14 1pbqA1 TRP 223 HB3 -0.40 0.09 -0.16 -0.04 3.23 2.72 1pbqA1 TRP 223 HD1 0.10 0.07 -0.03 -0.04 7.22 7.32 1pbqA1 TRP 223 HE1 0.13 0.05 0.05 -0.04 10.20 10.39 1pbqA1 TRP 223 HE3 -0.13 0.26 0.28 -0.04 7.59 7.96 1pbqA1 TRP 223 HZ2 0.11 0.05 0.09 -0.04 7.44 7.64 1pbqA1 TRP 223 HZ3 0.10 -0.11 0.15 -0.04 7.13 7.23 1pbqA1 TRP 223 HH2 0.11 0.04 0.09 -0.04 7.19 7.39 1pbqA1 ASP 224 H -1.16 0.08 0.18 -0.55 8.40 6.95 1pbqA1 ASP 224 HA -0.27 0.20 0.55 -0.75 4.63 4.35 1pbqA1 ASP 224 HB2 -0.54 0.04 0.19 -0.04 2.71 2.37 1pbqA1 ASP 224 HB3 -0.34 -0.02 0.19 -0.04 2.70 2.49 1pbqA1 SER 225 H -0.11 0.62 0.37 -0.55 8.46 8.79 1pbqA1 SER 225 HA 0.01 0.10 0.32 -0.75 4.49 4.17 1pbqA1 SER 225 HB2 0.00 0.06 -0.11 -0.04 3.95 3.86 1pbqA1 SER 225 HB3 -0.10 0.03 -0.30 -0.04 3.93 3.53 1pbqA1 ALA 226 H 0.11 0.08 -0.05 -0.55 8.40 7.99 1pbqA1 ALA 226 HA 0.16 0.15 0.41 -0.75 4.34 4.31 1pbqA1 ALA 226 HB3 0.32 0.02 0.05 -0.04 1.41 1.75 1pbqA1 VAL 227 H 0.18 0.00 -0.22 -0.55 8.24 7.66 1pbqA1 VAL 227 HA 0.29 0.13 0.40 -0.75 4.13 4.20 1pbqA1 VAL 227 HB 0.33 0.03 0.09 -0.04 2.12 2.53 1pbqA1 VAL 227 HG13 0.49 0.01 -0.13 -0.04 0.97 1.30 1pbqA1 VAL 227 HG23 0.20 0.03 0.10 -0.04 0.95 1.24 1pbqA1 LEU 228 H 0.22 0.47 -0.21 -0.55 8.37 8.29 1pbqA1 LEU 228 HA 0.22 0.03 0.38 -0.75 4.35 4.22 1pbqA1 LEU 228 HB2 0.12 0.05 -0.03 -0.04 1.64 1.74 1pbqA1 LEU 228 HB3 0.14 0.02 -0.14 -0.04 1.64 1.62 1pbqA1 LEU 228 HG 0.26 0.11 -0.15 -0.04 1.64 1.81 1pbqA1 LEU 228 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 1pbqA1 LEU 228 HD23 0.29 -0.02 -0.13 -0.04 0.89 0.99 1pbqA1 GLU 229 H 0.16 0.52 -0.19 -0.55 8.60 8.55 1pbqA1 GLU 229 HA 0.11 0.02 0.42 -0.75 4.29 4.10 1pbqA1 GLU 229 HB2 0.16 0.04 0.08 -0.04 2.09 2.32 1pbqA1 GLU 229 HB3 0.13 0.01 -0.03 -0.04 1.99 2.07 1pbqA1 GLU 229 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.33 1pbqA1 GLU 229 HG3 0.10 0.30 0.09 -0.04 2.34 2.79 1pbqA1 PHE 230 H 0.32 0.41 -0.25 -0.55 8.34 8.28 1pbqA1 PHE 230 HA 0.18 0.35 0.55 -0.75 4.62 4.94 1pbqA1 PHE 230 HB2 0.14 -0.04 0.20 -0.04 3.15 3.41 1pbqA1 PHE 230 HB3 0.13 0.11 0.27 -0.04 3.06 3.53 1pbqA1 PHE 230 HD2 0.21 0.08 0.05 -0.04 7.28 7.58 1pbqA1 PHE 230 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.39 1pbqA1 PHE 230 HZ 0.22 -0.04 -0.02 -0.04 7.32 7.43 1pbqA1 GLU 231 H 0.15 0.46 -0.09 -0.55 8.60 8.58 1pbqA1 GLU 231 HA -0.36 0.00 0.35 -0.75 4.29 3.53 1pbqA1 GLU 231 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 1pbqA1 GLU 231 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1pbqA1 GLU 231 HG2 0.20 0.15 0.02 -0.04 2.34 2.67 1pbqA1 GLU 231 HG3 0.12 -0.10 -0.05 -0.04 2.34 2.27 1pbqA1 ALA 232 H 0.04 0.56 -0.17 -0.55 8.40 8.29 1pbqA1 ALA 232 HA 0.00 0.09 0.37 -0.75 4.34 4.05 1pbqA1 ALA 232 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1pbqA1 SER 233 H 0.03 0.48 -0.30 -0.55 8.46 8.12 1pbqA1 SER 233 HA 0.05 0.06 0.39 -0.75 4.49 4.23 1pbqA1 SER 233 HB2 0.17 0.14 0.17 -0.04 3.95 4.39 1pbqA1 SER 233 HB3 0.14 0.02 0.20 -0.04 3.93 4.25 1pbqA1 GLN 234 H -0.14 0.29 -0.43 -0.55 8.47 7.65 1pbqA1 GLN 234 HA -0.11 0.21 0.90 -0.75 4.36 4.61 1pbqA1 LYS 235 H -0.08 0.44 -0.03 -0.55 8.42 8.21 1pbqA1 LYS 235 HA -0.05 0.06 1.00 -0.75 4.32 4.58 1pbqA1 LYS 235 HB2 -0.05 0.09 0.15 -0.04 1.87 2.02 1pbqA1 LYS 235 HB3 -0.04 -0.10 0.05 -0.04 1.79 1.66 1pbqA1 LYS 235 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.30 1pbqA1 LYS 235 HG3 -0.12 -0.03 -0.31 -0.04 1.46 0.97 1pbqA1 LYS 235 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.54 1pbqA1 LYS 235 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 1pbqA1 LYS 235 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.85 1pbqA1 LYS 235 HE3 -0.12 0.03 -0.05 -0.04 2.99 2.81 1pbqA1 CYS 236 H -0.02 0.14 0.11 -0.55 8.50 8.18 1pbqA1 CYS 236 HA 0.00 0.19 0.40 -0.75 4.58 4.41 1pbqA1 CYS 236 HB2 -0.00 -0.03 0.09 -0.04 2.97 2.99 1pbqA1 CYS 236 HB3 0.00 0.03 0.08 -0.04 2.97 3.04 1pbqA1 ASP 237 H -0.01 0.03 -0.21 -0.55 8.40 7.66 1pbqA1 ASP 237 HA 0.01 0.11 0.61 -0.75 4.63 4.60 1pbqA1 ASP 237 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1pbqA1 ASP 237 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 1pbqA1 LEU 238 H 0.00 0.56 -0.30 -0.55 8.37 8.09 1pbqA1 LEU 238 HA 0.02 0.22 1.08 -0.75 4.35 4.92 1pbqA1 LEU 238 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 1pbqA1 LEU 238 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1pbqA1 LEU 238 HG -0.02 -0.11 -0.24 -0.04 1.64 1.24 1pbqA1 LEU 238 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1pbqA1 LEU 238 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 1pbqA1 VAL 239 H 0.05 0.61 0.32 -0.55 8.24 8.66 1pbqA1 VAL 239 HA 0.04 0.15 0.78 -0.75 4.13 4.34 1pbqA1 VAL 239 HB 0.04 0.05 0.11 -0.04 2.12 2.28 1pbqA1 VAL 239 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1pbqA1 VAL 239 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.69 1pbqA1 THR 240 H 0.06 0.13 0.18 -0.55 8.28 8.10 1pbqA1 THR 240 HA 0.08 0.29 0.93 -0.75 4.39 4.94 1pbqA1 THR 240 HB 0.07 -0.07 0.04 -0.04 4.32 4.32 1pbqA1 THR 240 HG23 0.08 -0.02 -0.23 -0.04 1.22 1.01 1pbqA1 THR 241 H 0.07 0.37 0.33 -0.55 8.28 8.50 1pbqA1 THR 241 HA 0.04 0.10 0.72 -0.75 4.39 4.49 1pbqA1 THR 241 HB 0.05 0.11 -0.28 -0.04 4.32 4.16 1pbqA1 THR 241 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 1pbqA1 GLY 242 H 0.02 0.09 0.10 -0.55 8.43 8.10 1pbqA1 GLY 242 HA2 0.01 0.14 0.24 -0.51 4.01 3.89 1pbqA1 GLY 242 HA3 0.02 -0.03 0.21 -0.51 4.01 3.71 1pbqA1 GLU 243 H 0.01 0.19 0.24 -0.55 8.60 8.49 1pbqA1 GLU 243 HA 0.03 0.08 0.57 -0.75 4.29 4.21 1pbqA1 LEU 244 H 0.02 0.08 0.16 -0.55 8.37 8.08 1pbqA1 LEU 244 HA -0.03 0.27 0.55 -0.75 4.35 4.39 1pbqA1 PHE 245 H -0.47 0.49 0.35 -0.55 8.34 8.16 1pbqA1 PHE 245 HA -0.13 0.17 0.86 -0.75 4.62 4.77 1pbqA1 PHE 245 HB2 -0.61 -0.06 0.09 -0.04 3.15 2.53 1pbqA1 PHE 245 HB3 -0.25 0.08 -0.10 -0.04 3.06 2.75 1pbqA1 PHE 245 HD2 -1.30 0.18 -0.08 -0.04 7.28 6.04 1pbqA1 PHE 245 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.11 1pbqA1 PHE 245 HZ 0.00 0.03 -0.19 -0.04 7.32 7.12 1pbqA1 PHE 246 H 0.26 0.17 0.15 -0.55 8.34 8.37 1pbqA1 PHE 246 HA -0.05 0.07 0.36 -0.75 4.62 4.24 1pbqA1 PHE 246 HB2 -0.24 0.07 0.11 -0.04 3.15 3.05 1pbqA1 PHE 246 HB3 -0.34 0.03 0.14 -0.04 3.06 2.85 1pbqA1 PHE 246 HD2 0.09 -0.01 0.01 -0.04 7.28 7.32 1pbqA1 PHE 246 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.29 1pbqA1 PHE 246 HZ -0.06 0.05 -0.06 -0.04 7.32 7.21 1pbqA1 ARG 247 H 0.01 0.02 -0.05 -0.55 8.46 7.89 1pbqA1 ARG 247 HA -0.15 0.20 0.57 -0.75 4.34 4.20 1pbqA1 ARG 247 HB2 -0.08 -0.04 0.04 -0.04 1.90 1.77 1pbqA1 ARG 247 HB3 -0.14 0.08 0.11 -0.04 1.80 1.81 1pbqA1 ARG 247 HG2 -0.11 0.04 -0.07 -0.04 1.67 1.48 1pbqA1 ARG 247 HG3 -0.07 -0.16 -0.28 -0.04 1.67 1.12 1pbqA1 ARG 247 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 1pbqA1 ARG 247 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 1pbqA1 SER 248 H -0.19 0.61 0.31 -0.55 8.46 8.63 1pbqA1 SER 248 HA -0.15 0.08 0.41 -0.75 4.49 4.07 1pbqA1 SER 248 HB2 -0.19 0.20 -0.08 -0.04 3.95 3.84 1pbqA1 SER 248 HB3 -0.28 -0.07 -0.01 -0.04 3.93 3.52 1pbqA1 GLY 249 H -0.29 0.28 0.28 -0.55 8.43 8.16 1pbqA1 GLY 249 HA2 -0.37 0.03 0.85 -0.51 4.01 4.02 1pbqA1 GLY 249 HA3 -0.18 0.10 0.35 -0.51 4.01 3.76 1pbqA1 PHE 250 H -0.43 0.74 0.31 -0.55 8.34 8.41 1pbqA1 PHE 250 HA -0.35 0.27 0.76 -0.75 4.62 4.56 1pbqA1 PHE 250 HB2 -1.04 0.01 0.08 -0.04 3.15 2.16 1pbqA1 PHE 250 HB3 -0.69 0.01 -0.01 -0.04 3.06 2.33 1pbqA1 PHE 250 HD2 -0.35 0.07 -0.45 -0.04 7.28 6.50 1pbqA1 PHE 250 HE2 -0.33 -0.02 -0.09 -0.04 7.38 6.90 1pbqA1 PHE 250 HZ -0.35 -0.09 -0.01 -0.04 7.32 6.83 1pbqA1 GLY 251 H 0.05 0.55 0.24 -0.55 8.43 8.73 1pbqA1 GLY 251 HA2 0.07 0.09 0.78 -0.51 4.01 4.44 1pbqA1 GLY 251 HA3 0.16 0.12 0.19 -0.51 4.01 3.97 1pbqA1 ILE 252 H 0.29 0.13 0.15 -0.55 8.25 8.27 1pbqA1 ILE 252 HA 0.18 0.18 0.73 -0.75 4.18 4.52 1pbqA1 ILE 252 HB 0.13 -0.07 0.11 -0.04 1.89 2.02 1pbqA1 ILE 252 HG12 0.30 -0.06 0.05 -0.04 1.49 1.74 1pbqA1 ILE 252 HG13 0.09 0.04 0.00 -0.04 1.21 1.31 1pbqA1 ILE 252 HG23 0.01 0.05 -0.10 -0.04 0.93 0.86 1pbqA1 ILE 252 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 1pbqA1 GLY 253 H 0.01 0.45 0.38 -0.55 8.43 8.72 1pbqA1 GLY 253 HA2 -0.25 0.30 0.89 -0.51 4.01 4.44 1pbqA1 GLY 253 HA3 -0.18 -0.05 0.32 -0.51 4.01 3.58 1pbqA1 MET 254 H -0.18 0.63 0.34 -0.55 8.47 8.71 1pbqA1 MET 254 HA -0.07 0.16 0.71 -0.75 4.52 4.57 1pbqA1 MET 254 HB2 -0.01 0.03 -0.04 -0.04 2.15 2.08 1pbqA1 MET 254 HB3 0.02 0.01 0.12 -0.04 2.03 2.14 1pbqA1 MET 254 HG2 -0.01 0.09 -0.03 -0.04 2.63 2.64 1pbqA1 MET 254 HG3 -0.02 -0.11 -0.85 -0.04 2.56 1.54 1pbqA1 MET 254 HE3 0.05 0.02 -0.21 -0.04 2.10 1.92 1pbqA1 ARG 255 H -0.03 0.21 0.14 -0.55 8.46 8.23 1pbqA1 ARG 255 HA -0.07 0.11 0.53 -0.75 4.34 4.16 1pbqA1 ARG 255 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1pbqA1 ARG 255 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 1pbqA1 ARG 255 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1pbqA1 ARG 255 HG3 -0.03 0.01 0.05 -0.04 1.67 1.65 1pbqA1 ARG 255 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.17 1pbqA1 ARG 255 HD3 -0.01 0.20 0.10 -0.04 3.22 3.47 1pbqA1 LYS 256 H -0.04 0.25 0.17 -0.55 8.42 8.25 1pbqA1 LYS 256 HA -0.03 0.07 0.34 -0.75 4.32 3.95 1pbqA1 LYS 256 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1pbqA1 LYS 256 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 1pbqA1 LYS 256 HG2 -0.03 0.02 -0.23 -0.04 1.46 1.18 1pbqA1 LYS 256 HG3 -0.04 0.06 -0.09 -0.04 1.46 1.35 1pbqA1 LYS 256 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1pbqA1 LYS 256 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1pbqA1 LYS 256 HE2 -0.05 0.00 -0.39 -0.04 2.99 2.51 1pbqA1 LYS 256 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1pbqA1 ASP 257 H -0.02 0.07 -0.23 -0.55 8.40 7.68 1pbqA1 ASP 257 HA -0.02 0.20 0.67 -0.75 4.63 4.72 1pbqA1 SER 258 H -0.00 0.35 -0.62 -0.55 8.46 7.64 1pbqA1 SER 258 HA 0.01 0.14 0.50 -0.75 4.49 4.39 1pbqA1 SER 258 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 1pbqA1 SER 258 HB3 0.04 0.05 0.06 -0.04 3.93 4.05 1pbqA1 PRO 259 HA -0.19 0.15 0.60 -0.51 4.44 4.49 1pbqA1 PRO 259 HB2 -0.91 0.04 0.02 -0.04 2.28 1.39 1pbqA1 PRO 259 HB3 -0.36 0.04 0.13 -0.04 2.02 1.78 1pbqA1 PRO 259 HG2 -0.24 0.06 0.09 -0.04 2.03 1.90 1pbqA1 PRO 259 HG3 -0.16 0.12 0.08 -0.04 2.03 2.03 1pbqA1 PRO 259 HD2 -0.14 0.08 0.23 -0.04 3.68 3.81 1pbqA1 PRO 259 HD3 -0.04 0.19 0.31 -0.04 3.65 4.07 1pbqA1 TRP 260 H 0.03 0.14 -0.14 -0.55 7.97 7.45 1pbqA1 TRP 260 HA -0.01 0.22 0.71 -0.75 4.62 4.79 1pbqA1 TRP 260 HB2 -0.08 0.02 -0.05 -0.04 3.23 3.07 1pbqA1 TRP 260 HB3 -0.05 0.01 0.06 -0.04 3.23 3.21 1pbqA1 TRP 260 HD1 -0.11 -0.00 0.05 -0.04 7.22 7.12 1pbqA1 TRP 260 HE1 -0.10 0.03 0.01 -0.04 10.20 10.10 1pbqA1 TRP 260 HE3 0.05 -0.05 -0.04 -0.04 7.59 7.50 1pbqA1 TRP 260 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.37 1pbqA1 TRP 260 HZ3 0.15 0.24 -0.04 -0.04 7.13 7.44 1pbqA1 TRP 260 HH2 0.08 0.06 0.03 -0.04 7.19 7.32 1pbqA1 LYS 261 H 0.07 0.23 -0.44 -0.55 8.42 7.73 1pbqA1 LYS 261 HA 0.09 0.04 0.24 -0.75 4.32 3.94 1pbqA1 GLN 262 H 0.03 0.22 -0.07 -0.55 8.47 8.10 1pbqA1 GLN 262 HA 0.06 0.03 0.40 -0.75 4.36 4.09 1pbqA1 ASN 263 H 0.09 0.15 -0.36 -0.55 8.53 7.86 1pbqA1 ASN 263 HA 0.09 0.04 0.44 -0.75 4.76 4.57 1pbqA1 ASN 263 HB2 0.21 0.06 0.09 -0.04 2.88 3.19 1pbqA1 ASN 263 HB3 0.20 0.04 -0.01 -0.04 2.79 2.98 1pbqA1 ASN 263 HD21 0.02 0.00 0.02 -0.04 7.03 7.04 1pbqA1 ASN 263 HD22 0.09 0.06 0.04 -0.04 7.74 7.89 1pbqA1 VAL 264 H 0.15 0.70 -0.09 -0.55 8.24 8.46 1pbqA1 VAL 264 HA 0.13 0.05 0.43 -0.75 4.13 3.98 1pbqA1 VAL 264 HB 0.12 0.12 0.12 -0.04 2.12 2.43 1pbqA1 VAL 264 HG13 0.10 -0.03 -0.09 -0.04 0.97 0.90 1pbqA1 VAL 264 HG23 0.13 0.09 -0.04 -0.04 0.95 1.09 1pbqA1 SER 265 H 0.10 0.45 -0.09 -0.55 8.46 8.38 1pbqA1 SER 265 HA 0.12 0.00 0.50 -0.75 4.49 4.36 1pbqA1 SER 265 HB2 0.08 0.16 0.18 -0.04 3.95 4.33 1pbqA1 SER 265 HB3 0.09 -0.00 0.05 -0.04 3.93 4.01 1pbqA1 LEU 266 H 0.08 0.60 -0.04 -0.55 8.37 8.46 1pbqA1 LEU 266 HA 0.07 -0.01 0.41 -0.75 4.35 4.07 1pbqA1 LEU 266 HB2 0.06 0.11 0.14 -0.04 1.64 1.92 1pbqA1 LEU 266 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1pbqA1 LEU 266 HG 0.05 0.18 0.10 -0.04 1.64 1.94 1pbqA1 LEU 266 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1pbqA1 LEU 266 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1pbqA1 SER 267 H 0.08 0.46 -0.35 -0.55 8.46 8.10 1pbqA1 SER 267 HA 0.03 0.04 0.47 -0.75 4.49 4.27 1pbqA1 SER 267 HB2 0.05 0.08 0.08 -0.04 3.95 4.13 1pbqA1 SER 267 HB3 0.07 0.14 0.16 -0.04 3.93 4.26 1pbqA1 ILE 268 H 0.09 0.50 -0.07 -0.55 8.25 8.23 1pbqA1 ILE 268 HA 0.06 -0.01 0.44 -0.75 4.18 3.91 1pbqA1 ILE 268 HB 0.15 0.06 0.19 -0.04 1.89 2.25 1pbqA1 ILE 268 HG12 0.13 -0.08 0.03 -0.04 1.49 1.53 1pbqA1 ILE 268 HG13 0.11 0.17 0.08 -0.04 1.21 1.53 1pbqA1 ILE 268 HG23 0.23 0.01 -0.27 -0.04 0.93 0.86 1pbqA1 ILE 268 HD13 0.25 -0.03 -0.04 -0.04 0.88 1.02 1pbqA1 LEU 269 H 0.12 0.63 -0.14 -0.55 8.37 8.44 1pbqA1 LEU 269 HA 0.26 0.02 0.41 -0.75 4.35 4.29 1pbqA1 LEU 269 HB2 0.09 0.15 0.14 -0.04 1.64 1.98 1pbqA1 LEU 269 HB3 0.09 -0.05 0.02 -0.04 1.64 1.67 1pbqA1 LEU 269 HG 0.11 0.24 0.04 -0.04 1.64 1.99 1pbqA1 LEU 269 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 1pbqA1 LEU 269 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 1pbqA1 LYS 270 H 0.07 0.47 -0.22 -0.55 8.42 8.19 1pbqA1 LYS 270 HA 0.06 0.01 0.47 -0.75 4.32 4.11 1pbqA1 SER 271 H 0.05 0.55 -0.19 -0.55 8.46 8.32 1pbqA1 SER 271 HA 0.08 -0.00 0.44 -0.75 4.49 4.25 1pbqA1 SER 271 HB2 0.03 0.18 0.15 -0.04 3.95 4.27 1pbqA1 SER 271 HB3 0.30 -0.17 0.03 -0.04 3.93 4.05 1pbqA1 HIS 272 H 0.13 0.46 -0.31 -0.55 8.41 8.15 1pbqA1 HIS 272 HA 0.09 -0.09 0.54 -0.75 4.63 4.42 1pbqA1 HIS 272 HB2 0.06 0.20 0.25 -0.04 3.26 3.73 1pbqA1 HIS 272 HB3 0.05 -0.04 0.00 -0.04 3.20 3.18 1pbqA1 HIS 272 HD2 0.07 -0.03 -0.21 -0.04 6.97 6.75 1pbqA1 HIS 272 HE1 -0.06 -0.05 -0.26 -0.04 7.75 7.34 1pbqA1 GLU 273 H 0.16 0.57 0.01 -0.55 8.60 8.79 1pbqA1 GLU 273 HA 0.09 0.02 0.40 -0.75 4.29 4.05 1pbqA1 GLU 273 HB2 0.07 0.08 0.18 -0.04 2.09 2.39 1pbqA1 GLU 273 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 1pbqA1 GLU 273 HG2 0.07 -0.07 0.06 -0.04 2.34 2.36 1pbqA1 GLU 273 HG3 0.11 0.44 0.18 -0.04 2.34 3.03 1pbqA1 ASN 274 H 0.08 0.53 -0.10 -0.55 8.53 8.50 1pbqA1 ASN 274 HA 0.05 0.16 0.67 -0.75 4.76 4.89 1pbqA1 ASN 274 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 1pbqA1 ASN 274 HB3 0.04 0.02 0.10 -0.04 2.79 2.91 1pbqA1 ASN 274 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1pbqA1 ASN 274 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1pbqA1 GLY 275 H 0.10 0.38 -0.50 -0.55 8.43 7.86 1pbqA1 GLY 275 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 1pbqA1 GLY 275 HA3 0.06 0.17 0.59 -0.51 4.01 4.32 1pbqA1 PHE 276 H 0.19 0.21 -0.18 -0.55 8.34 8.02 1pbqA1 PHE 276 HA -0.03 0.07 0.43 -0.75 4.62 4.33 1pbqA1 PHE 276 HB2 -0.03 0.05 0.08 -0.04 3.15 3.21 1pbqA1 PHE 276 HB3 -0.05 0.03 0.20 -0.04 3.06 3.20 1pbqA1 PHE 276 HD2 -0.07 0.01 -0.05 -0.04 7.28 7.13 1pbqA1 PHE 276 HE2 -0.09 0.00 -0.06 -0.04 7.38 7.19 1pbqA1 PHE 276 HZ -0.08 0.05 -0.11 -0.04 7.32 7.14 1pbqA1 MET 277 H 0.05 0.53 -0.04 -0.55 8.47 8.46 1pbqA1 MET 277 HA -0.27 0.04 0.42 -0.75 4.52 3.95 1pbqA1 MET 277 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1pbqA1 MET 277 HB3 0.05 0.06 0.05 -0.04 2.03 2.14 1pbqA1 MET 277 HG2 -0.18 -0.04 -0.40 -0.04 2.63 1.97 1pbqA1 MET 277 HG3 -0.84 0.10 -0.01 -0.04 2.56 1.77 1pbqA1 MET 277 HE3 0.17 0.05 0.06 -0.04 2.10 2.34 1pbqA1 GLU 278 H 0.02 0.17 -0.28 -0.55 8.60 7.97 1pbqA1 GLU 278 HA 0.07 0.02 0.48 -0.75 4.29 4.11 1pbqA1 GLU 278 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1pbqA1 GLU 278 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1pbqA1 GLU 278 HG2 0.08 -0.02 0.05 -0.04 2.34 2.41 1pbqA1 GLU 278 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 1pbqA1 ASP 279 H -0.11 0.46 -0.22 -0.55 8.40 7.98 1pbqA1 ASP 279 HA -0.09 0.03 0.45 -0.75 4.63 4.28 1pbqA1 ASP 279 HB2 -0.26 0.18 0.24 -0.04 2.71 2.83 1pbqA1 ASP 279 HB3 -0.16 -0.06 0.01 -0.04 2.70 2.44 1pbqA1 LEU 280 H -0.42 0.52 -0.12 -0.55 8.37 7.80 1pbqA1 LEU 280 HA -0.19 0.01 0.42 -0.75 4.35 3.83 1pbqA1 LEU 280 HB2 -0.79 0.20 0.16 -0.04 1.64 1.18 1pbqA1 LEU 280 HB3 -1.22 -0.12 0.04 -0.04 1.64 0.30 1pbqA1 LEU 280 HG -1.19 0.20 0.06 -0.04 1.64 0.66 1pbqA1 LEU 280 HD13 -0.79 0.01 -0.03 -0.04 0.93 0.08 1pbqA1 LEU 280 HD23 -0.26 -0.02 -0.00 -0.04 0.89 0.56 1pbqA1 ASP 281 H 0.03 0.41 -0.29 -0.55 8.40 8.01 1pbqA1 ASP 281 HA 0.34 -0.06 0.43 -0.75 4.63 4.60 1pbqA1 ASP 281 HB2 0.26 0.04 0.14 -0.04 2.71 3.11 1pbqA1 ASP 281 HB3 0.11 0.21 0.18 -0.04 2.70 3.15 1pbqA1 LYS 282 H -0.01 0.54 -0.10 -0.55 8.42 8.29 1pbqA1 LYS 282 HA -0.03 0.07 0.43 -0.75 4.32 4.04 1pbqA1 THR 283 H -0.16 0.44 -0.24 -0.55 8.28 7.77 1pbqA1 THR 283 HA -0.44 0.03 0.43 -0.75 4.39 3.66 1pbqA1 THR 283 HB -0.50 0.02 0.15 -0.04 4.32 3.95 1pbqA1 THR 283 HG23 -1.11 -0.04 -0.12 -0.04 1.22 -0.09 1pbqA1 TRP 284 H 0.07 0.61 0.03 -0.55 7.97 8.14 1pbqA1 TRP 284 HA 0.07 0.21 0.91 -0.75 4.62 5.06 1pbqA1 TRP 284 HB2 0.11 0.02 0.07 -0.04 3.23 3.39 1pbqA1 TRP 284 HB3 0.03 0.00 0.14 -0.04 3.23 3.36 1pbqA1 TRP 284 HD1 -0.18 0.15 0.12 -0.04 7.22 7.26 1pbqA1 TRP 284 HE1 -0.12 0.02 -0.09 -0.04 10.20 9.97 1pbqA1 TRP 284 HE3 0.22 0.06 0.05 -0.04 7.59 7.88 1pbqA1 TRP 284 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 1pbqA1 TRP 284 HZ3 0.01 0.03 -0.09 -0.04 7.13 7.03 1pbqA1 TRP 284 HH2 0.08 0.05 -0.09 -0.04 7.19 7.18 1pbqA1 VAL 285 H 0.17 0.51 0.00 -0.55 8.24 8.38 1pbqA1 VAL 285 HA 0.38 0.18 1.12 -0.75 4.13 5.06 1pbqA1 VAL 285 HB 0.17 0.05 0.18 -0.04 2.12 2.47 1pbqA1 VAL 285 HG13 0.19 0.00 -0.12 -0.04 0.97 1.01 1pbqA1 VAL 285 HG23 0.02 -0.04 -0.11 -0.04 0.95 0.78 1pbqA1 ARG 286 H 0.12 0.47 0.10 -0.55 8.46 8.60 1pbqA1 ARG 286 HA 0.18 0.14 0.60 -0.75 4.34 4.51 1pbqA1 ARG 286 HB2 0.05 -0.02 0.15 -0.04 1.90 2.03 1pbqA1 ARG 286 HB3 0.07 0.05 0.04 -0.04 1.80 1.92 1pbqA1 ARG 286 HG2 0.12 -0.09 -0.05 -0.04 1.67 1.61 1pbqA1 ARG 286 HG3 0.08 -0.04 -0.06 -0.04 1.67 1.61 1pbqA1 ARG 286 HD2 0.09 0.04 -0.05 -0.04 3.22 3.26 1pbqA1 ARG 286 HD3 0.13 0.10 -0.17 -0.04 3.22 3.23 1pbqA1 TYR 287 H 0.42 0.27 0.05 -0.55 8.29 8.48 1pbqA1 TYR 287 HA 0.03 0.05 0.46 -0.75 4.56 4.35 1pbqA1 TYR 287 HB2 0.04 0.05 -0.10 -0.04 3.06 3.01 1pbqA1 TYR 287 HB3 0.02 0.02 -0.11 -0.04 2.98 2.88 1pbqA1 TYR 287 HD2 0.13 0.06 -0.10 -0.04 7.15 7.20 1pbqA1 TYR 287 HE2 0.25 0.01 -0.06 -0.04 6.85 7.00 1pbqA1 GLN 288 H 0.07 0.01 0.13 -0.55 8.47 8.14 1pbqA1 GLN 288 HA 0.04 0.06 0.39 -0.75 4.36 4.10 1pbqA1 GLU 289 H 0.05 -0.00 0.11 -0.55 8.60 8.22 1pbqA1 GLU 289 HA 0.03 0.05 0.60 -0.75 4.29 4.21 1pbqA1 CYS 290 H 0.02 -0.01 0.08 -0.55 8.50 8.04 1pbqA1 CYS 290 HA -0.01 0.47 0.32 -0.75 4.58 4.61 1pbqA1 CYS 290 HB2 -0.01 -0.14 -0.38 -0.04 2.97 2.40 1pbqA1 CYS 290 HB3 0.01 0.19 -0.13 -0.04 2.97 3.00