============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 10 0.900 22.770 -1.286 0.393 -99.200 -91.000 PHE 19 1.000 5.644 -7.057 2.075 -99.200 -91.000 TYR 20 0.840 1.241 -13.430 6.467 -99.200 -91.000 TYR 26 0.840 11.516 -3.819 7.865 -99.200 -91.000 PHE 29 1.000 8.079 -2.259 2.767 -99.200 -91.000 PHE 32 1.000 -6.699 -4.183 6.696 -99.200 -91.000 TRP 35 1.040 2.977 3.961 9.262 -99.200 -91.000 TRP6 35 1.020 4.211 5.585 10.447 -99.200 -91.000 TRP 44 1.040 -8.246 9.275 1.688 -99.200 -91.000 TRP6 44 1.020 -10.544 8.799 1.449 -99.200 -91.000 HIS 49 0.900 -9.741 3.619 6.772 -99.200 -91.000 TYR 50 0.840 -7.535 6.782 -2.898 -99.200 -91.000 PHE 51 1.000 -8.886 -2.666 -2.164 -99.200 -91.000 PHE 56 1.000 -18.384 -0.850 -1.831 -99.200 -91.000 TYR 61 0.840 -20.841 1.825 3.007 -99.200 -91.000 TRP 89 1.040 -12.686 -4.475 -7.505 -99.200 -91.000 TRP6 89 1.020 -11.778 -2.622 -6.363 -99.200 -91.000 PHE 105 1.000 5.734 2.852 0.704 -99.200 -91.000 HIS 108 0.900 3.219 8.986 7.200 -99.200 -91.000 HIS 126 0.900 4.423 -17.641 2.438 -99.200 -91.000 TYR 132 0.840 -6.235 -10.664 -5.340 -99.200 -91.000 TRP 133 1.040 -4.296 -7.092 -3.108 -99.200 -91.000 TRP6 133 1.020 -3.819 -6.154 -5.222 -99.200 -91.000 HIS 138 0.900 -1.020 -21.290 -3.527 -99.200 -91.000 TYR 147 0.840 6.009 -6.285 -11.600 -99.200 -91.000 HIS 163 0.900 20.376 13.176 -5.632 -99.200 -91.000 HIS 164 0.900 19.154 15.958 -10.182 -99.200 -91.000 HIS 165 0.900 19.264 23.340 -7.307 -99.200 -91.000 HIS 166 0.900 14.454 17.809 -14.086 -99.200 -91.000 HIS 167 0.900 11.907 24.579 -15.910 -99.200 -91.000 HIS 168 0.900 10.734 26.970 -7.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3wA9 MET 1 HA -0.04 -0.04 0.21 -0.75 4.52 3.89 2b3wA9 MET 1 HB2 -0.02 0.07 0.00 -0.04 2.15 2.17 2b3wA9 MET 1 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 2b3wA9 MET 1 HG2 0.04 -0.01 0.00 -0.04 2.63 2.63 2b3wA9 MET 1 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 2b3wA9 MET 1 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 2b3wA9 PRO 2 HA 0.03 0.10 0.57 -0.51 4.44 4.63 2b3wA9 PRO 2 HB2 0.03 -0.08 -0.02 -0.04 2.28 2.17 2b3wA9 PRO 2 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2b3wA9 PRO 2 HG2 -0.09 0.00 0.06 -0.04 2.03 1.96 2b3wA9 PRO 2 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 2b3wA9 PRO 2 HD2 -0.14 0.11 0.19 -0.04 3.68 3.80 2b3wA9 PRO 2 HD3 -0.08 0.13 0.17 -0.04 3.65 3.83 2b3wA9 VAL 3 H 0.06 0.18 0.01 -0.55 8.24 7.94 2b3wA9 VAL 3 HA 0.15 0.00 0.36 -0.75 4.13 3.89 2b3wA9 VAL 3 HB 0.18 0.24 0.08 -0.04 2.12 2.58 2b3wA9 VAL 3 HG13 0.06 0.03 -0.04 -0.04 0.97 0.98 2b3wA9 VAL 3 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 2b3wA9 ARG 4 H 0.05 0.18 0.04 -0.55 8.46 8.18 2b3wA9 ARG 4 HA 0.03 0.29 0.80 -0.75 4.34 4.71 2b3wA9 ARG 4 HB2 0.04 0.04 0.04 -0.04 1.90 1.99 2b3wA9 ARG 4 HB3 0.04 -0.06 0.16 -0.04 1.80 1.90 2b3wA9 ARG 4 HG2 0.06 -0.08 0.19 -0.04 1.67 1.80 2b3wA9 ARG 4 HG3 0.04 0.10 0.07 -0.04 1.67 1.84 2b3wA9 ARG 4 HD2 0.07 -0.08 0.07 -0.04 3.22 3.24 2b3wA9 ARG 4 HD3 0.07 0.05 0.04 -0.04 3.22 3.34 2b3wA9 ALA 5 H -0.02 0.25 -0.53 -0.55 8.40 7.55 2b3wA9 ALA 5 HA -0.19 0.03 0.30 -0.75 4.34 3.73 2b3wA9 ALA 5 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 2b3wA9 GLN 6 H 0.02 0.25 -1.00 -0.55 8.47 7.19 2b3wA9 GLN 6 HA 0.04 0.28 0.75 -0.75 4.36 4.68 2b3wA9 GLN 6 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.06 2b3wA9 GLN 6 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2b3wA9 GLN 6 HG2 0.02 0.09 -0.12 -0.04 2.40 2.35 2b3wA9 GLN 6 HG3 0.01 -0.10 -0.35 -0.04 2.39 1.90 2b3wA9 GLN 6 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.89 2b3wA9 GLN 6 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2b3wA9 ARG 7 H 0.12 0.10 -0.12 -0.55 8.46 8.02 2b3wA9 ARG 7 HA 0.10 0.12 0.51 -0.75 4.34 4.31 2b3wA9 ARG 7 HB2 0.23 0.03 0.14 -0.04 1.90 2.25 2b3wA9 ARG 7 HB3 0.46 -0.07 0.11 -0.04 1.80 2.25 2b3wA9 ARG 7 HG2 0.16 -0.06 -0.01 -0.04 1.67 1.72 2b3wA9 ARG 7 HG3 0.08 0.04 -0.20 -0.04 1.67 1.56 2b3wA9 ARG 7 HD2 0.08 0.06 0.08 -0.04 3.22 3.40 2b3wA9 ARG 7 HD3 0.10 -0.03 0.04 -0.04 3.22 3.29 2b3wA9 ILE 8 H 0.27 0.06 -0.09 -0.55 8.25 7.94 2b3wA9 ILE 8 HA 0.05 0.19 0.80 -0.75 4.18 4.46 2b3wA9 ILE 8 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 2b3wA9 ILE 8 HG12 -0.04 0.08 -0.15 -0.04 1.49 1.34 2b3wA9 ILE 8 HG13 -0.02 -0.13 -0.17 -0.04 1.21 0.85 2b3wA9 ILE 8 HG23 -0.01 0.01 -0.33 -0.04 0.93 0.56 2b3wA9 ILE 8 HD13 -0.26 -0.00 -0.08 -0.04 0.88 0.49 2b3wA9 GLN 9 H 0.05 0.21 -0.04 -0.55 8.47 8.14 2b3wA9 GLN 9 HA 0.08 0.10 0.66 -0.75 4.36 4.44 2b3wA9 GLN 9 HB2 0.05 0.01 0.00 -0.04 2.15 2.17 2b3wA9 GLN 9 HB3 0.05 -0.00 0.19 -0.04 2.02 2.21 2b3wA9 GLN 9 HG2 0.08 0.07 -0.09 -0.04 2.40 2.42 2b3wA9 GLN 9 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.38 2b3wA9 GLN 9 HE21 0.05 0.05 0.05 -0.04 6.97 7.08 2b3wA9 GLN 9 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 2b3wA9 HIS 10 H 0.11 0.26 0.01 -0.55 8.41 8.25 2b3wA9 HIS 10 HA 0.02 0.20 0.49 -0.75 4.63 4.57 2b3wA9 HIS 10 HB2 0.01 -0.08 -0.03 -0.04 3.26 3.12 2b3wA9 HIS 10 HB3 0.01 0.13 -0.04 -0.04 3.20 3.25 2b3wA9 HIS 10 HD2 0.00 0.09 0.11 -0.04 6.97 7.14 2b3wA9 HIS 10 HE1 -0.00 -0.12 0.04 -0.04 7.75 7.63 2b3wA9 VAL 11 H -0.10 0.37 0.09 -0.55 8.24 8.04 2b3wA9 VAL 11 HA -0.14 0.01 0.40 -0.75 4.13 3.64 2b3wA9 VAL 11 HB -0.11 -0.19 -0.08 -0.04 2.12 1.69 2b3wA9 VAL 11 HG13 -0.06 0.03 -0.02 -0.04 0.97 0.89 2b3wA9 VAL 11 HG23 -0.10 0.07 -0.49 -0.04 0.95 0.39 2b3wA9 MET 12 H -0.13 -0.01 -0.00 -0.55 8.47 7.78 2b3wA9 MET 12 HA -0.17 0.19 0.40 -0.75 4.52 4.19 2b3wA9 MET 12 HB2 -0.06 -0.12 0.15 -0.04 2.15 2.08 2b3wA9 MET 12 HB3 -0.05 0.03 0.05 -0.04 2.03 2.02 2b3wA9 MET 12 HG2 -0.04 0.01 0.03 -0.04 2.63 2.58 2b3wA9 MET 12 HG3 -0.07 0.10 0.01 -0.04 2.56 2.56 2b3wA9 MET 12 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 2b3wA9 GLN 13 H -0.06 0.13 -0.09 -0.55 8.47 7.90 2b3wA9 GLN 13 HA -0.04 0.06 0.33 -0.75 4.36 3.96 2b3wA9 GLN 13 HB2 -0.01 0.24 -0.07 -0.04 2.15 2.26 2b3wA9 GLN 13 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 2b3wA9 GLN 13 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.30 2b3wA9 GLN 13 HG3 -0.01 -0.02 -0.23 -0.04 2.39 2.09 2b3wA9 GLN 13 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2b3wA9 GLN 13 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2b3wA9 ASP 14 H -0.02 0.23 -0.02 -0.55 8.40 8.04 2b3wA9 ASP 14 HA -0.01 0.02 0.37 -0.75 4.63 4.25 2b3wA9 ASP 14 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 2b3wA9 ASP 14 HB3 -0.01 0.21 0.28 -0.04 2.70 3.13 2b3wA9 THR 15 H -0.03 0.13 0.08 -0.55 8.28 7.92 2b3wA9 THR 15 HA -0.03 0.22 0.84 -0.75 4.39 4.67 2b3wA9 THR 15 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 2b3wA9 THR 15 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.01 2b3wA9 ILE 16 H -0.03 0.22 0.05 -0.55 8.25 7.94 2b3wA9 ILE 16 HA -0.02 0.20 0.80 -0.75 4.18 4.42 2b3wA9 ILE 16 HB -0.03 0.00 0.17 -0.04 1.89 2.00 2b3wA9 ILE 16 HG12 -0.02 0.00 -0.03 -0.04 1.49 1.41 2b3wA9 ILE 16 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 2b3wA9 ILE 16 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2b3wA9 ILE 16 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2b3wA9 ILE 17 H -0.02 0.76 0.32 -0.55 8.25 8.76 2b3wA9 ILE 17 HA -0.06 0.09 0.68 -0.75 4.18 4.14 2b3wA9 ILE 17 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 2b3wA9 ILE 17 HG12 -0.09 -0.01 -0.13 -0.04 1.49 1.21 2b3wA9 ILE 17 HG13 -0.06 0.09 -0.12 -0.04 1.21 1.09 2b3wA9 ILE 17 HG23 -0.14 -0.01 -0.19 -0.04 0.93 0.55 2b3wA9 ILE 17 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.71 2b3wA9 ASN 18 H -0.05 0.23 0.17 -0.55 8.53 8.34 2b3wA9 ASN 18 HA -0.13 0.55 0.98 -0.75 4.76 5.41 2b3wA9 ASN 18 HB2 -0.06 0.02 0.19 -0.04 2.88 2.99 2b3wA9 ASN 18 HB3 -0.08 -0.06 0.02 -0.04 2.79 2.63 2b3wA9 ASN 18 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.90 2b3wA9 ASN 18 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 2b3wA9 PHE 19 H -0.35 0.43 0.27 -0.55 8.34 8.14 2b3wA9 PHE 19 HA 0.04 0.21 0.88 -0.75 4.62 5.00 2b3wA9 PHE 19 HB2 0.12 0.01 -0.08 -0.04 3.15 3.17 2b3wA9 PHE 19 HB3 -0.07 0.05 -0.07 -0.04 3.06 2.92 2b3wA9 PHE 19 HD2 0.01 0.03 -0.19 -0.04 7.28 7.09 2b3wA9 PHE 19 HE2 0.08 -0.03 -0.24 -0.04 7.38 7.15 2b3wA9 PHE 19 HZ 0.15 0.02 -0.14 -0.04 7.32 7.31 2b3wA9 TYR 20 H 0.32 0.26 -0.01 -0.55 8.29 8.31 2b3wA9 TYR 20 HA 0.05 -0.01 0.72 -0.75 4.56 4.57 2b3wA9 TYR 20 HB2 0.01 0.02 -0.31 -0.04 3.06 2.74 2b3wA9 TYR 20 HB3 0.04 0.05 0.08 -0.04 2.98 3.11 2b3wA9 TYR 20 HD2 0.02 -0.02 0.00 -0.04 7.15 7.11 2b3wA9 TYR 20 HE2 0.03 -0.01 0.02 -0.04 6.85 6.84 2b3wA9 SER 21 H 0.27 0.08 0.04 -0.55 8.46 8.30 2b3wA9 SER 21 HA 0.03 0.04 0.38 -0.75 4.49 4.18 2b3wA9 SER 21 HB2 -0.17 0.29 0.02 -0.04 3.95 4.05 2b3wA9 SER 21 HB3 -0.11 -0.06 0.14 -0.04 3.93 3.86 2b3wA9 THR 22 H 0.05 0.17 0.16 -0.55 8.28 8.11 2b3wA9 THR 22 HA 0.15 0.15 0.37 -0.75 4.39 4.31 2b3wA9 THR 22 HB 0.11 0.09 0.03 -0.04 4.32 4.51 2b3wA9 THR 22 HG23 0.20 0.06 0.03 -0.04 1.22 1.47 2b3wA9 SER 23 H 0.05 0.07 -0.58 -0.55 8.46 7.46 2b3wA9 SER 23 HA 0.04 0.12 0.30 -0.75 4.49 4.20 2b3wA9 SER 23 HB2 0.03 0.03 0.18 -0.04 3.95 4.15 2b3wA9 SER 23 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2b3wA9 ASP 24 H 0.12 0.34 -0.91 -0.55 8.40 7.40 2b3wA9 ASP 24 HA 0.11 0.19 0.64 -0.75 4.63 4.82 2b3wA9 ASP 24 HB2 0.14 0.18 -0.32 -0.04 2.71 2.67 2b3wA9 ASP 24 HB3 0.21 -0.09 -0.16 -0.04 2.70 2.63 2b3wA9 ASP 25 H 0.13 0.24 0.13 -0.55 8.40 8.36 2b3wA9 ASP 25 HA 0.13 0.18 0.49 -0.75 4.63 4.68 2b3wA9 ASP 25 HB2 -0.05 0.04 0.06 -0.04 2.71 2.71 2b3wA9 ASP 25 HB3 -0.08 0.02 -0.06 -0.04 2.70 2.54 2b3wA9 TYR 26 H 0.28 0.11 -0.17 -0.55 8.29 7.96 2b3wA9 TYR 26 HA 0.31 0.19 0.50 -0.75 4.56 4.81 2b3wA9 TYR 26 HB2 0.11 0.00 -0.02 -0.04 3.06 3.12 2b3wA9 TYR 26 HB3 0.00 0.02 0.06 -0.04 2.98 3.02 2b3wA9 TYR 26 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.10 2b3wA9 TYR 26 HE2 0.05 0.08 -0.02 -0.04 6.85 6.92 2b3wA9 GLY 27 H 0.23 0.28 -1.02 -0.55 8.43 7.37 2b3wA9 GLY 27 HA2 0.29 0.06 0.40 -0.51 4.01 4.24 2b3wA9 GLY 27 HA3 0.20 0.06 0.31 -0.51 4.01 4.07 2b3wA9 ASP 28 H 0.18 0.29 -0.59 -0.55 8.40 7.73 2b3wA9 ASP 28 HA 0.11 0.01 0.55 -0.75 4.63 4.55 2b3wA9 ASP 28 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 2b3wA9 ASP 28 HB3 -0.17 0.04 0.04 -0.04 2.70 2.57 2b3wA9 PHE 29 H 0.26 0.28 -0.44 -0.55 8.34 7.89 2b3wA9 PHE 29 HA -0.02 0.11 0.37 -0.75 4.62 4.33 2b3wA9 PHE 29 HB2 -0.98 0.11 0.03 -0.04 3.15 2.26 2b3wA9 PHE 29 HB3 -1.22 -0.07 -0.04 -0.04 3.06 1.69 2b3wA9 PHE 29 HD2 -0.16 0.04 0.03 -0.04 7.28 7.14 2b3wA9 PHE 29 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.26 2b3wA9 PHE 29 HZ -0.00 0.12 -0.20 -0.04 7.32 7.20 2b3wA9 SER 30 H 0.22 0.16 -0.61 -0.55 8.46 7.69 2b3wA9 SER 30 HA 0.34 0.03 0.52 -0.75 4.49 4.63 2b3wA9 SER 30 HB2 0.22 0.20 0.03 -0.04 3.95 4.35 2b3wA9 SER 30 HB3 0.21 -0.10 0.03 -0.04 3.93 4.03 2b3wA9 ASN 31 H 0.09 0.12 0.14 -0.55 8.53 8.33 2b3wA9 ASN 31 HA -0.04 0.15 0.15 -0.75 4.76 4.27 2b3wA9 ASN 31 HB2 -0.23 0.02 -0.02 -0.04 2.88 2.62 2b3wA9 ASN 31 HB3 -0.29 0.03 0.09 -0.04 2.79 2.59 2b3wA9 ASN 31 HD21 0.03 0.02 -0.06 -0.04 7.03 6.97 2b3wA9 ASN 31 HD22 0.05 0.04 -0.29 -0.04 7.74 7.50 2b3wA9 PHE 32 H 0.24 -0.08 -0.51 -0.55 8.34 7.44 2b3wA9 PHE 32 HA -0.02 0.01 0.56 -0.75 4.62 4.42 2b3wA9 PHE 32 HB2 0.02 -0.13 0.07 -0.04 3.15 3.07 2b3wA9 PHE 32 HB3 0.03 0.14 0.01 -0.04 3.06 3.20 2b3wA9 PHE 32 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 2b3wA9 PHE 32 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.25 2b3wA9 PHE 32 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 2b3wA9 ALA 33 H 0.20 0.01 -0.10 -0.55 8.40 7.96 2b3wA9 ALA 33 HA 0.15 0.08 0.27 -0.75 4.34 4.09 2b3wA9 ALA 33 HB3 0.10 0.05 0.13 -0.04 1.41 1.65 2b3wA9 ALA 34 H 0.20 0.06 0.22 -0.55 8.40 8.34 2b3wA9 ALA 34 HA -0.03 0.16 0.52 -0.75 4.34 4.23 2b3wA9 ALA 34 HB3 -0.14 0.01 0.03 -0.04 1.41 1.26 2b3wA9 TRP 35 H 0.19 -0.00 0.24 -0.55 7.97 7.85 2b3wA9 TRP 35 HA -0.11 0.26 1.01 -0.75 4.62 5.03 2b3wA9 TRP 35 HB2 -0.17 -0.09 0.17 -0.04 3.23 3.09 2b3wA9 TRP 35 HB3 -0.38 0.15 0.04 -0.04 3.23 2.99 2b3wA9 TRP 35 HD1 -0.14 -0.20 0.04 -0.04 7.22 6.87 2b3wA9 TRP 35 HE1 -0.12 -0.03 -0.01 -0.04 10.20 10.00 2b3wA9 TRP 35 HE3 -1.10 0.10 0.05 -0.04 7.59 6.60 2b3wA9 TRP 35 HZ2 -0.12 -0.07 0.01 -0.04 7.44 7.22 2b3wA9 TRP 35 HZ3 -0.22 0.01 0.03 -0.04 7.13 6.91 2b3wA9 TRP 35 HH2 -0.11 0.11 0.06 -0.04 7.19 7.21 2b3wA9 PRO 36 HA 0.13 0.13 0.23 -0.51 4.44 4.42 2b3wA9 PRO 36 HB2 0.14 -0.03 -0.05 -0.04 2.28 2.29 2b3wA9 PRO 36 HB3 0.05 0.02 -0.03 -0.04 2.02 2.02 2b3wA9 PRO 36 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 2b3wA9 PRO 36 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2b3wA9 PRO 36 HD2 0.23 0.03 0.24 -0.04 3.68 4.15 2b3wA9 PRO 36 HD3 -0.08 0.25 0.36 -0.04 3.65 4.14 2b3wA9 ILE 37 H 0.17 0.79 0.30 -0.55 8.25 8.96 2b3wA9 ILE 37 HA 0.04 0.22 0.90 -0.75 4.18 4.59 2b3wA9 ILE 37 HB 0.02 -0.02 -0.15 -0.04 1.89 1.70 2b3wA9 ILE 37 HG12 0.21 0.07 -0.05 -0.04 1.49 1.68 2b3wA9 ILE 37 HG13 0.34 -0.07 -0.11 -0.04 1.21 1.32 2b3wA9 ILE 37 HG23 0.03 0.06 -0.17 -0.04 0.93 0.80 2b3wA9 ILE 37 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 2b3wA9 LYS 38 H 0.01 0.26 0.06 -0.55 8.42 8.20 2b3wA9 LYS 38 HA 0.06 0.33 0.87 -0.75 4.32 4.82 2b3wA9 LYS 38 HB2 -0.02 0.04 -0.08 -0.04 1.87 1.77 2b3wA9 LYS 38 HB3 -0.02 0.00 0.16 -0.04 1.79 1.90 2b3wA9 LYS 38 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 2b3wA9 LYS 38 HG3 0.00 -0.18 -0.31 -0.04 1.46 0.94 2b3wA9 LYS 38 HD2 -0.04 0.04 -0.48 -0.04 1.69 1.17 2b3wA9 LYS 38 HD3 -0.03 0.01 -0.17 -0.04 1.68 1.46 2b3wA9 LYS 38 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 2b3wA9 LYS 38 HE3 -0.04 0.18 -0.23 -0.04 2.99 2.86 2b3wA9 VAL 39 H 0.30 0.72 0.13 -0.55 8.24 8.84 2b3wA9 VAL 39 HA 0.05 0.16 0.96 -0.75 4.13 4.55 2b3wA9 VAL 39 HB 0.51 0.05 0.12 -0.04 2.12 2.75 2b3wA9 VAL 39 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.71 2b3wA9 VAL 39 HG23 -0.23 0.01 -0.16 -0.04 0.95 0.53 2b3wA9 ASP 40 H 0.06 0.26 0.12 -0.55 8.40 8.30 2b3wA9 ASP 40 HA 0.06 0.06 0.30 -0.75 4.63 4.30 2b3wA9 ASP 40 HB2 0.15 -0.03 -0.16 -0.04 2.71 2.62 2b3wA9 ASP 40 HB3 0.18 0.20 0.06 -0.04 2.70 3.11 2b3wA9 GLY 41 H 0.05 0.03 -0.90 -0.55 8.43 7.07 2b3wA9 GLY 41 HA2 -0.00 0.01 0.15 -0.51 4.01 3.66 2b3wA9 GLY 41 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 2b3wA9 LYS 42 H 0.06 0.46 -0.28 -0.55 8.42 8.10 2b3wA9 LYS 42 HA -0.21 0.12 0.72 -0.75 4.32 4.20 2b3wA9 LYS 42 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 2b3wA9 LYS 42 HB3 -0.66 0.03 -0.03 -0.04 1.79 1.09 2b3wA9 LYS 42 HG2 -0.07 0.00 -0.13 -0.04 1.46 1.23 2b3wA9 LYS 42 HG3 0.08 0.01 -0.10 -0.04 1.46 1.41 2b3wA9 LYS 42 HD2 0.52 -0.01 -0.03 -0.04 1.69 2.13 2b3wA9 LYS 42 HD3 0.06 0.00 -0.06 -0.04 1.68 1.65 2b3wA9 LYS 42 HE2 0.16 0.00 -0.05 -0.04 2.99 3.06 2b3wA9 LYS 42 HE3 0.22 -0.03 -0.05 -0.04 2.99 3.09 2b3wA9 THR 43 H -0.27 0.18 0.12 -0.55 8.28 7.76 2b3wA9 THR 43 HA -0.08 0.24 0.79 -0.75 4.39 4.59 2b3wA9 THR 43 HB -0.16 -0.00 0.16 -0.04 4.32 4.28 2b3wA9 THR 43 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.94 2b3wA9 TRP 44 H 0.15 0.69 0.36 -0.55 7.97 8.62 2b3wA9 TRP 44 HA -0.04 0.30 0.93 -0.75 4.62 5.05 2b3wA9 TRP 44 HB2 0.05 -0.08 0.08 -0.04 3.23 3.24 2b3wA9 TRP 44 HB3 0.10 -0.03 0.02 -0.04 3.23 3.29 2b3wA9 TRP 44 HD1 0.02 -0.06 -0.02 -0.04 7.22 7.12 2b3wA9 TRP 44 HE1 0.17 0.05 0.02 -0.04 10.20 10.39 2b3wA9 TRP 44 HE3 0.12 0.02 -0.17 -0.04 7.59 7.52 2b3wA9 TRP 44 HZ2 0.13 -0.02 -0.07 -0.04 7.44 7.44 2b3wA9 TRP 44 HZ3 0.08 0.05 -0.09 -0.04 7.13 7.12 2b3wA9 TRP 44 HH2 0.04 -0.00 -0.06 -0.04 7.19 7.13 2b3wA9 PRO 45 HA -0.03 0.04 0.30 -0.51 4.44 4.24 2b3wA9 PRO 45 HB2 -0.32 -0.03 -0.03 -0.04 2.28 1.86 2b3wA9 PRO 45 HB3 -0.13 0.03 0.18 -0.04 2.02 2.05 2b3wA9 PRO 45 HG2 -0.77 0.32 0.23 -0.04 2.03 1.76 2b3wA9 PRO 45 HG3 -0.22 0.01 0.09 -0.04 2.03 1.86 2b3wA9 PRO 45 HD2 -0.35 0.03 0.21 -0.04 3.68 3.53 2b3wA9 PRO 45 HD3 -0.14 0.32 0.26 -0.04 3.65 4.05 2b3wA9 THR 46 H 0.22 0.14 -0.44 -0.55 8.28 7.65 2b3wA9 THR 46 HA 0.12 0.40 0.24 -0.75 4.39 4.41 2b3wA9 THR 46 HB 0.07 0.27 -0.03 -0.04 4.32 4.58 2b3wA9 THR 46 HG23 0.08 -0.07 -0.20 -0.04 1.22 0.99 2b3wA9 SER 47 H 0.03 0.30 0.11 -0.55 8.46 8.36 2b3wA9 SER 47 HA 0.01 0.04 0.30 -0.75 4.49 4.09 2b3wA9 SER 47 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.81 2b3wA9 SER 47 HB3 -0.06 0.06 -0.03 -0.04 3.93 3.85 2b3wA9 GLU 48 H -0.04 0.30 -0.13 -0.55 8.60 8.17 2b3wA9 GLU 48 HA -0.04 0.03 0.39 -0.75 4.29 3.91 2b3wA9 GLU 48 HB2 -0.47 0.05 0.13 -0.04 2.09 1.76 2b3wA9 GLU 48 HB3 -0.38 0.03 0.04 -0.04 1.99 1.64 2b3wA9 GLU 48 HG2 -0.15 -0.03 -0.00 -0.04 2.34 2.11 2b3wA9 GLU 48 HG3 -1.02 -0.02 -0.02 -0.04 2.34 1.24 2b3wA9 HIS 49 H 0.15 0.36 -0.36 -0.55 8.41 8.01 2b3wA9 HIS 49 HA 0.04 0.02 0.27 -0.75 4.63 4.21 2b3wA9 HIS 49 HB2 0.27 0.07 0.08 -0.04 3.26 3.64 2b3wA9 HIS 49 HB3 0.42 0.08 -0.03 -0.04 3.20 3.63 2b3wA9 HIS 49 HD2 0.13 0.24 0.09 -0.04 6.97 7.39 2b3wA9 HIS 49 HE1 -0.04 0.03 -0.45 -0.04 7.75 7.25 2b3wA9 TYR 50 H 0.05 0.28 -0.29 -0.55 8.29 7.78 2b3wA9 TYR 50 HA -0.95 0.10 0.53 -0.75 4.56 3.49 2b3wA9 TYR 50 HB2 -0.63 0.00 0.05 -0.04 3.06 2.45 2b3wA9 TYR 50 HB3 -0.24 0.09 0.06 -0.04 2.98 2.85 2b3wA9 TYR 50 HD2 -1.04 0.04 -0.08 -0.04 7.15 6.02 2b3wA9 TYR 50 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.67 2b3wA9 PHE 51 H 0.13 0.44 -0.22 -0.55 8.34 8.13 2b3wA9 PHE 51 HA 0.02 0.02 0.40 -0.75 4.62 4.30 2b3wA9 PHE 51 HB2 0.02 0.01 0.05 -0.04 3.15 3.19 2b3wA9 PHE 51 HB3 -0.01 0.18 0.20 -0.04 3.06 3.38 2b3wA9 PHE 51 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 2b3wA9 PHE 51 HE2 0.29 0.00 -0.03 -0.04 7.38 7.59 2b3wA9 PHE 51 HZ 0.64 -0.01 -0.03 -0.04 7.32 7.88 2b3wA9 GLN 52 H 0.05 0.63 -0.03 -0.55 8.47 8.58 2b3wA9 GLN 52 HA -0.37 0.06 0.38 -0.75 4.36 3.68 2b3wA9 GLN 52 HB2 -0.08 0.09 0.07 -0.04 2.15 2.18 2b3wA9 GLN 52 HB3 -0.16 0.03 -0.11 -0.04 2.02 1.74 2b3wA9 GLN 52 HG2 -0.09 -0.04 -0.36 -0.04 2.40 1.87 2b3wA9 GLN 52 HG3 -0.24 0.01 -0.02 -0.04 2.39 2.09 2b3wA9 GLN 52 HE21 -0.01 -0.04 -0.12 -0.04 6.97 6.76 2b3wA9 GLN 52 HE22 0.23 -0.05 -0.05 -0.04 7.69 7.78 2b3wA9 ALA 53 H -0.22 0.43 -0.34 -0.55 8.40 7.72 2b3wA9 ALA 53 HA -0.09 -0.01 0.30 -0.75 4.34 3.78 2b3wA9 ALA 53 HB3 -0.23 0.02 0.11 -0.04 1.41 1.26 2b3wA9 GLN 54 H -0.39 0.33 -0.47 -0.55 8.47 7.40 2b3wA9 GLN 54 HA -0.20 0.18 0.81 -0.75 4.36 4.40 2b3wA9 GLN 54 HB2 -0.41 0.25 0.12 -0.04 2.15 2.07 2b3wA9 GLN 54 HB3 -0.11 -0.10 0.03 -0.04 2.02 1.81 2b3wA9 GLN 54 HG2 -0.34 -0.08 -0.01 -0.04 2.40 1.93 2b3wA9 GLN 54 HG3 -0.19 -0.02 0.03 -0.04 2.39 2.17 2b3wA9 GLN 54 HE21 -1.13 0.57 0.09 -0.04 6.97 6.45 2b3wA9 GLN 54 HE22 -1.28 -0.07 -0.07 -0.04 7.69 6.23 2b3wA9 LYS 55 H -0.49 0.20 -0.37 -0.55 8.42 7.21 2b3wA9 LYS 55 HA -1.29 -0.06 0.43 -0.75 4.32 2.64 2b3wA9 LYS 55 HB2 -0.90 0.11 0.17 -0.04 1.87 1.21 2b3wA9 LYS 55 HB3 -1.34 0.13 0.16 -0.04 1.79 0.69 2b3wA9 LYS 55 HG2 -1.12 -0.04 -0.07 -0.04 1.46 0.18 2b3wA9 LYS 55 HG3 -1.84 -0.09 0.06 -0.04 1.46 -0.46 2b3wA9 LYS 55 HD2 -0.47 -0.09 -0.03 -0.04 1.69 1.06 2b3wA9 LYS 55 HD3 -0.90 0.07 0.03 -0.04 1.68 0.84 2b3wA9 LYS 55 HE2 -0.27 0.00 0.00 -0.04 2.99 2.69 2b3wA9 LYS 55 HE3 -0.24 -0.13 -0.00 -0.04 2.99 2.57 2b3wA9 PHE 56 H -0.45 0.23 -0.25 -0.55 8.34 7.31 2b3wA9 PHE 56 HA -0.21 0.22 0.88 -0.75 4.62 4.75 2b3wA9 PHE 56 HB2 -0.08 -0.04 0.01 -0.04 3.15 3.01 2b3wA9 PHE 56 HB3 -0.08 0.03 0.08 -0.04 3.06 3.05 2b3wA9 PHE 56 HD2 -0.22 -0.01 -0.16 -0.04 7.28 6.84 2b3wA9 PHE 56 HE2 -0.43 0.02 -0.08 -0.04 7.38 6.85 2b3wA9 PHE 56 HZ -0.24 0.14 0.04 -0.04 7.32 7.22 2b3wA9 LEU 57 H 0.08 0.36 0.03 -0.55 8.37 8.30 2b3wA9 LEU 57 HA 0.04 0.26 0.77 -0.75 4.35 4.66 2b3wA9 LEU 57 HB2 0.03 -0.02 0.17 -0.04 1.64 1.78 2b3wA9 LEU 57 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 2b3wA9 LEU 57 HG 0.02 -0.02 -0.09 -0.04 1.64 1.50 2b3wA9 LEU 57 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2b3wA9 LEU 57 HD23 0.02 0.02 -0.21 -0.04 0.89 0.67 2b3wA9 ASP 58 H 0.15 0.16 -0.71 -0.55 8.40 7.45 2b3wA9 ASP 58 HA 0.05 0.12 0.71 -0.75 4.63 4.76 2b3wA9 ASP 58 HB2 0.05 0.11 0.04 -0.04 2.71 2.87 2b3wA9 ASP 58 HB3 0.26 0.03 0.12 -0.04 2.70 3.06 2b3wA9 GLU 59 H 0.05 0.27 0.17 -0.55 8.60 8.54 2b3wA9 GLU 59 HA 0.08 0.17 0.39 -0.75 4.29 4.17 2b3wA9 GLU 59 HB2 0.03 -0.01 0.16 -0.04 2.09 2.22 2b3wA9 GLU 59 HB3 0.04 0.03 -0.02 -0.04 1.99 2.00 2b3wA9 GLU 59 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 2b3wA9 GLU 59 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2b3wA9 LYS 60 H 0.04 0.08 -0.13 -0.55 8.42 7.86 2b3wA9 LYS 60 HA 0.02 0.13 0.36 -0.75 4.32 4.07 2b3wA9 LYS 60 HB2 -0.02 0.04 0.09 -0.04 1.87 1.93 2b3wA9 LYS 60 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2b3wA9 LYS 60 HG2 -0.15 0.01 -0.28 -0.04 1.46 1.00 2b3wA9 LYS 60 HG3 -0.06 0.03 0.01 -0.04 1.46 1.40 2b3wA9 LYS 60 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 2b3wA9 LYS 60 HD3 -0.14 0.00 -0.04 -0.04 1.68 1.46 2b3wA9 LYS 60 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 2b3wA9 LYS 60 HE3 -0.17 0.00 -0.06 -0.04 2.99 2.73 2b3wA9 TYR 61 H 0.16 0.08 -0.24 -0.55 8.29 7.73 2b3wA9 TYR 61 HA 0.08 0.06 0.39 -0.75 4.56 4.34 2b3wA9 TYR 61 HB2 0.12 -0.06 0.06 -0.04 3.06 3.15 2b3wA9 TYR 61 HB3 0.23 0.13 -0.10 -0.04 2.98 3.20 2b3wA9 TYR 61 HD2 0.03 -0.07 0.01 -0.04 7.15 7.08 2b3wA9 TYR 61 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 2b3wA9 ARG 62 H 0.20 0.32 -0.37 -0.55 8.46 8.05 2b3wA9 ARG 62 HA 0.20 0.04 0.47 -0.75 4.34 4.30 2b3wA9 ARG 62 HB2 0.12 0.17 0.14 -0.04 1.90 2.29 2b3wA9 ARG 62 HB3 0.14 0.09 0.14 -0.04 1.80 2.12 2b3wA9 ARG 62 HG2 0.33 -0.03 -0.13 -0.04 1.67 1.79 2b3wA9 ARG 62 HG3 0.21 -0.04 0.06 -0.04 1.67 1.86 2b3wA9 ARG 62 HD2 0.12 -0.06 -0.03 -0.04 3.22 3.21 2b3wA9 ARG 62 HD3 0.13 -0.05 -0.06 -0.04 3.22 3.20 2b3wA9 GLU 63 H 0.12 0.41 -0.22 -0.55 8.60 8.36 2b3wA9 GLU 63 HA 0.07 0.07 0.44 -0.75 4.29 4.11 2b3wA9 GLU 63 HB2 0.04 0.14 0.14 -0.04 2.09 2.37 2b3wA9 GLU 63 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2b3wA9 GLU 63 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 2b3wA9 GLU 63 HG3 0.06 0.36 0.16 -0.04 2.34 2.89 2b3wA9 GLU 64 H 0.13 0.33 -0.24 -0.55 8.60 8.27 2b3wA9 GLU 64 HA 0.07 0.05 0.37 -0.75 4.29 4.03 2b3wA9 GLU 64 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 2b3wA9 GLU 64 HB3 0.24 0.04 0.09 -0.04 1.99 2.33 2b3wA9 GLU 64 HG2 0.15 -0.00 -0.08 -0.04 2.34 2.36 2b3wA9 GLU 64 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38 2b3wA9 ILE 65 H 0.27 0.81 -0.04 -0.55 8.25 8.75 2b3wA9 ILE 65 HA 0.25 -0.03 0.50 -0.75 4.18 4.15 2b3wA9 ILE 65 HB 0.30 0.12 0.12 -0.04 1.89 2.39 2b3wA9 ILE 65 HG12 0.25 0.27 0.02 -0.04 1.49 1.99 2b3wA9 ILE 65 HG13 0.02 -0.06 -0.23 -0.04 1.21 0.91 2b3wA9 ILE 65 HG23 0.28 -0.02 -0.02 -0.04 0.93 1.13 2b3wA9 ILE 65 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 2b3wA9 ARG 66 H 0.22 0.31 -0.46 -0.55 8.46 7.98 2b3wA9 ARG 66 HA 0.06 0.06 0.48 -0.75 4.34 4.19 2b3wA9 ARG 66 HB2 -0.06 0.10 0.12 -0.04 1.90 2.02 2b3wA9 ARG 66 HB3 -0.09 0.10 0.07 -0.04 1.80 1.83 2b3wA9 ARG 66 HG2 -0.85 0.03 0.04 -0.04 1.67 0.84 2b3wA9 ARG 66 HG3 -0.76 -0.09 -0.02 -0.04 1.67 0.76 2b3wA9 ARG 66 HD2 -0.26 -0.08 -0.03 -0.04 3.22 2.80 2b3wA9 ARG 66 HD3 -0.20 0.05 -0.17 -0.04 3.22 2.86 2b3wA9 ARG 67 H 0.07 0.16 -0.44 -0.55 8.46 7.70 2b3wA9 ARG 67 HA -0.02 0.02 0.42 -0.75 4.34 4.00 2b3wA9 ARG 67 HB2 0.05 0.17 0.17 -0.04 1.90 2.24 2b3wA9 ARG 67 HB3 0.01 -0.11 0.05 -0.04 1.80 1.71 2b3wA9 ARG 67 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 2b3wA9 ARG 67 HG3 0.02 0.35 0.07 -0.04 1.67 2.08 2b3wA9 ARG 67 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2b3wA9 ARG 67 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2b3wA9 VAL 68 H 0.10 0.29 -0.33 -0.55 8.24 7.75 2b3wA9 VAL 68 HA 0.04 0.02 0.68 -0.75 4.13 4.12 2b3wA9 VAL 68 HB 0.12 -0.20 0.05 -0.04 2.12 2.05 2b3wA9 VAL 68 HG13 0.10 0.03 -0.04 -0.04 0.97 1.01 2b3wA9 VAL 68 HG23 0.27 0.03 0.02 -0.04 0.95 1.23 2b3wA9 SER 69 H 0.01 0.10 0.21 -0.55 8.46 8.23 2b3wA9 SER 69 HA -0.17 0.24 0.75 -0.75 4.49 4.56 2b3wA9 SER 69 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 2b3wA9 SER 69 HB3 -0.06 0.09 0.08 -0.04 3.93 4.01 2b3wA9 SER 70 H 0.08 -0.01 -0.00 -0.55 8.46 7.99 2b3wA9 SER 70 HA 0.07 0.22 0.57 -0.75 4.49 4.60 2b3wA9 SER 70 HB2 0.05 0.10 0.11 -0.04 3.95 4.17 2b3wA9 SER 70 HB3 0.08 -0.02 0.14 -0.04 3.93 4.09 2b3wA9 PRO 71 HA -0.51 0.15 0.45 -0.51 4.44 4.01 2b3wA9 PRO 71 HB2 -0.90 -0.01 -0.03 -0.04 2.28 1.30 2b3wA9 PRO 71 HB3 -0.35 0.10 0.05 -0.04 2.02 1.78 2b3wA9 PRO 71 HG2 -0.03 -0.06 0.10 -0.04 2.03 1.99 2b3wA9 PRO 71 HG3 -0.09 0.21 0.08 -0.04 2.03 2.19 2b3wA9 PRO 71 HD2 0.03 0.01 0.28 -0.04 3.68 3.96 2b3wA9 PRO 71 HD3 0.07 0.44 0.27 -0.04 3.65 4.39 2b3wA9 MET 72 H 0.03 0.19 -0.07 -0.55 8.47 8.08 2b3wA9 MET 72 HA 0.18 0.12 0.37 -0.75 4.52 4.43 2b3wA9 MET 72 HB2 0.14 0.04 0.08 -0.04 2.15 2.36 2b3wA9 MET 72 HB3 0.07 -0.00 0.03 -0.04 2.03 2.09 2b3wA9 MET 72 HG2 0.08 0.04 -0.03 -0.04 2.63 2.67 2b3wA9 MET 72 HG3 0.08 0.02 -0.14 -0.04 2.56 2.48 2b3wA9 MET 72 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 2b3wA9 VAL 73 H 0.05 0.04 -0.32 -0.55 8.24 7.46 2b3wA9 VAL 73 HA 0.06 0.11 0.44 -0.75 4.13 3.98 2b3wA9 VAL 73 HB 0.08 0.09 0.04 -0.04 2.12 2.28 2b3wA9 VAL 73 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2b3wA9 VAL 73 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2b3wA9 ALA 74 H 0.01 0.26 -0.39 -0.55 8.40 7.73 2b3wA9 ALA 74 HA 0.05 0.08 0.38 -0.75 4.34 4.10 2b3wA9 ALA 74 HB3 -0.16 0.06 0.07 -0.04 1.41 1.33 2b3wA9 ALA 75 H -0.05 0.64 -0.08 -0.55 8.40 8.35 2b3wA9 ALA 75 HA 0.02 0.05 0.32 -0.75 4.34 3.97 2b3wA9 ALA 75 HB3 0.16 0.01 0.04 -0.04 1.41 1.57 2b3wA9 ARG 76 H 0.05 0.37 -0.49 -0.55 8.46 7.83 2b3wA9 ARG 76 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2b3wA9 ARG 76 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2b3wA9 ARG 76 HB3 0.05 0.12 0.17 -0.04 1.80 2.10 2b3wA9 ARG 76 HG2 0.05 0.02 -0.23 -0.04 1.67 1.47 2b3wA9 ARG 76 HG3 0.04 -0.04 0.03 -0.04 1.67 1.66 2b3wA9 ARG 76 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 2b3wA9 ARG 76 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2b3wA9 MET 77 H 0.03 0.44 -0.27 -0.55 8.47 8.12 2b3wA9 MET 77 HA 0.07 0.02 0.48 -0.75 4.52 4.34 2b3wA9 MET 77 HB2 0.02 0.14 0.15 -0.04 2.15 2.42 2b3wA9 MET 77 HB3 0.12 -0.08 0.03 -0.04 2.03 2.05 2b3wA9 MET 77 HG2 0.17 -0.07 0.00 -0.04 2.63 2.69 2b3wA9 MET 77 HG3 0.11 0.29 0.08 -0.04 2.56 3.00 2b3wA9 MET 77 HE3 0.17 0.02 -0.18 -0.04 2.10 2.07 2b3wA9 GLY 78 H -0.05 0.51 -0.15 -0.55 8.43 8.19 2b3wA9 GLY 78 HA2 0.17 0.09 0.63 -0.51 4.01 4.40 2b3wA9 GLY 78 HA3 -0.14 -0.03 0.28 -0.51 4.01 3.62 2b3wA9 ARG 79 H 0.02 0.14 -0.70 -0.55 8.46 7.37 2b3wA9 ARG 79 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 2b3wA9 ARG 79 HB2 0.04 0.11 0.21 -0.04 1.90 2.22 2b3wA9 ARG 79 HB3 0.03 0.03 0.11 -0.04 1.80 1.93 2b3wA9 ARG 79 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 2b3wA9 ARG 79 HG3 0.03 -0.05 -0.12 -0.04 1.67 1.49 2b3wA9 ARG 79 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.13 2b3wA9 ARG 79 HD3 0.05 0.03 0.06 -0.04 3.22 3.32 2b3wA9 ASP 80 H 0.03 0.15 -0.23 -0.55 8.40 7.80 2b3wA9 ASP 80 HA 0.01 0.13 0.37 -0.75 4.63 4.39 2b3wA9 ASP 80 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 2b3wA9 ASP 80 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 2b3wA9 ARG 81 H -0.02 0.08 0.15 -0.55 8.46 8.12 2b3wA9 ARG 81 HA -0.06 0.32 0.79 -0.75 4.34 4.63 2b3wA9 ARG 81 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.83 2b3wA9 ARG 81 HB3 -0.04 0.01 0.14 -0.04 1.80 1.87 2b3wA9 ARG 81 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 2b3wA9 ARG 81 HG3 -0.01 0.12 -0.11 -0.04 1.67 1.63 2b3wA9 ARG 81 HD2 0.00 -0.07 -0.15 -0.04 3.22 2.96 2b3wA9 ARG 81 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 2b3wA9 SER 82 H -0.06 0.00 -0.04 -0.55 8.46 7.81 2b3wA9 SER 82 HA -0.06 0.08 0.41 -0.75 4.49 4.17 2b3wA9 SER 82 HB2 -0.05 0.01 0.02 -0.04 3.95 3.90 2b3wA9 SER 82 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 2b3wA9 LYS 83 H -0.25 0.04 -0.42 -0.55 8.42 7.24 2b3wA9 LYS 83 HA -0.19 0.13 0.61 -0.75 4.32 4.12 2b3wA9 LYS 83 HB2 -1.20 0.08 -0.09 -0.04 1.87 0.62 2b3wA9 LYS 83 HB3 -0.41 -0.04 0.01 -0.04 1.79 1.31 2b3wA9 LYS 83 HG2 -0.18 -0.07 -0.07 -0.04 1.46 1.10 2b3wA9 LYS 83 HG3 -0.02 0.05 -0.04 -0.04 1.46 1.41 2b3wA9 LYS 83 HD2 -0.07 0.07 -0.25 -0.04 1.69 1.40 2b3wA9 LYS 83 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.57 2b3wA9 LYS 83 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2b3wA9 LYS 83 HE3 0.27 0.00 -0.04 -0.04 2.99 3.19 2b3wA9 PRO 84 HA -0.10 0.05 0.30 -0.51 4.44 4.18 2b3wA9 PRO 84 HB2 -0.05 -0.13 0.08 -0.04 2.28 2.14 2b3wA9 PRO 84 HB3 -0.04 0.07 0.07 -0.04 2.02 2.07 2b3wA9 PRO 84 HG2 -0.05 -0.02 0.06 -0.04 2.03 1.97 2b3wA9 PRO 84 HG3 -0.06 0.09 0.10 -0.04 2.03 2.11 2b3wA9 PRO 84 HD2 -0.16 0.00 0.14 -0.04 3.68 3.62 2b3wA9 PRO 84 HD3 -0.12 0.19 0.24 -0.04 3.65 3.92 2b3wA9 LEU 85 H -0.08 0.12 0.22 -0.55 8.37 8.09 2b3wA9 LEU 85 HA 0.00 0.20 0.82 -0.75 4.35 4.61 2b3wA9 LEU 85 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.58 2b3wA9 LEU 85 HB3 -0.08 0.01 0.10 -0.04 1.64 1.63 2b3wA9 LEU 85 HG -0.09 0.21 0.09 -0.04 1.64 1.80 2b3wA9 LEU 85 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 2b3wA9 LEU 85 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2b3wA9 ARG 86 H -0.08 0.31 0.24 -0.55 8.46 8.38 2b3wA9 ARG 86 HA 0.04 0.14 0.75 -0.75 4.34 4.52 2b3wA9 ARG 86 HB2 0.18 -0.00 0.04 -0.04 1.90 2.08 2b3wA9 ARG 86 HB3 0.10 -0.13 0.03 -0.04 1.80 1.77 2b3wA9 ARG 86 HG2 0.03 -0.08 -0.19 -0.04 1.67 1.39 2b3wA9 ARG 86 HG3 -0.04 0.34 0.01 -0.04 1.67 1.94 2b3wA9 ARG 86 HD2 0.01 0.24 -0.52 -0.04 3.22 2.90 2b3wA9 ARG 86 HD3 0.13 -0.02 -0.13 -0.04 3.22 3.17 2b3wA9 LYS 87 H 0.07 0.20 0.20 -0.55 8.42 8.33 2b3wA9 LYS 87 HA 0.09 0.20 0.59 -0.75 4.32 4.44 2b3wA9 LYS 87 HB2 0.04 0.08 0.12 -0.04 1.87 2.07 2b3wA9 LYS 87 HB3 0.05 -0.01 0.13 -0.04 1.79 1.92 2b3wA9 LYS 87 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.37 2b3wA9 LYS 87 HG3 0.05 0.03 0.10 -0.04 1.46 1.60 2b3wA9 LYS 87 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2b3wA9 LYS 87 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 2b3wA9 LYS 87 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2b3wA9 LYS 87 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 2b3wA9 ASN 88 H 0.10 0.12 -0.04 -0.55 8.53 8.17 2b3wA9 ASN 88 HA 0.07 0.16 0.63 -0.75 4.76 4.87 2b3wA9 ASN 88 HB2 0.06 -0.00 0.14 -0.04 2.88 3.04 2b3wA9 ASN 88 HB3 0.06 0.05 0.08 -0.04 2.79 2.94 2b3wA9 ASN 88 HD21 0.06 0.00 -0.03 -0.04 7.03 7.02 2b3wA9 ASN 88 HD22 0.07 0.09 -0.06 -0.04 7.74 7.80 2b3wA9 TRP 89 H 0.28 0.25 -0.94 -0.55 7.97 7.01 2b3wA9 TRP 89 HA -0.01 0.08 0.33 -0.75 4.62 4.26 2b3wA9 TRP 89 HB2 -0.01 0.06 0.12 -0.04 3.23 3.36 2b3wA9 TRP 89 HB3 0.00 0.07 0.02 -0.04 3.23 3.28 2b3wA9 TRP 89 HD1 -0.00 0.00 -0.05 -0.04 7.22 7.13 2b3wA9 TRP 89 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 2b3wA9 TRP 89 HE3 -0.10 -0.02 -0.00 -0.04 7.59 7.43 2b3wA9 TRP 89 HZ2 -0.27 -0.02 -0.01 -0.04 7.44 7.09 2b3wA9 TRP 89 HZ3 -0.32 0.09 -0.22 -0.04 7.13 6.64 2b3wA9 TRP 89 HH2 -1.39 0.04 -0.03 -0.04 7.19 5.76 2b3wA9 GLU 90 H 0.11 0.21 -0.50 -0.55 8.60 7.87 2b3wA9 GLU 90 HA -0.08 0.11 0.53 -0.75 4.29 4.09 2b3wA9 GLU 90 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 2b3wA9 GLU 90 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2b3wA9 GLU 90 HG2 0.08 0.04 0.05 -0.04 2.34 2.47 2b3wA9 GLU 90 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2b3wA9 SER 91 H -0.00 0.33 -0.17 -0.55 8.46 8.07 2b3wA9 SER 91 HA -0.02 0.15 0.58 -0.75 4.49 4.44 2b3wA9 SER 91 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 2b3wA9 SER 91 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2b3wA9 VAL 92 H -0.12 0.26 -0.30 -0.55 8.24 7.53 2b3wA9 VAL 92 HA -0.03 0.18 0.91 -0.75 4.13 4.44 2b3wA9 VAL 92 HB 0.01 -0.03 0.11 -0.04 2.12 2.16 2b3wA9 VAL 92 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 2b3wA9 VAL 92 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 2b3wA9 LYS 93 H -0.26 0.26 -0.20 -0.55 8.42 7.67 2b3wA9 LYS 93 HA -0.41 0.14 0.42 -0.75 4.32 3.72 2b3wA9 LYS 93 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 2b3wA9 LYS 93 HB3 0.39 -0.03 0.03 -0.04 1.79 2.14 2b3wA9 LYS 93 HG2 -1.18 0.00 0.09 -0.04 1.46 0.34 2b3wA9 LYS 93 HG3 -0.59 0.31 0.20 -0.04 1.46 1.33 2b3wA9 LYS 93 HD2 -0.13 -0.05 0.07 -0.04 1.69 1.54 2b3wA9 LYS 93 HD3 -0.11 -0.05 0.04 -0.04 1.68 1.52 2b3wA9 LYS 93 HE2 -0.10 -0.04 0.02 -0.04 2.99 2.83 2b3wA9 LYS 93 HE3 -0.40 0.02 -0.00 -0.04 2.99 2.57 2b3wA9 GLU 94 H 0.08 0.20 -0.12 -0.55 8.60 8.21 2b3wA9 GLU 94 HA 0.20 0.06 0.35 -0.75 4.29 4.14 2b3wA9 GLU 94 HB2 0.12 0.04 0.02 -0.04 2.09 2.23 2b3wA9 GLU 94 HB3 0.19 -0.00 0.06 -0.04 1.99 2.20 2b3wA9 GLU 94 HG2 0.05 0.02 -0.09 -0.04 2.34 2.27 2b3wA9 GLU 94 HG3 0.07 0.05 -0.03 -0.04 2.34 2.38 2b3wA9 GLN 95 H 0.02 0.04 -0.62 -0.55 8.47 7.36 2b3wA9 GLN 95 HA 0.04 0.08 0.40 -0.75 4.36 4.13 2b3wA9 GLN 95 HB2 0.02 0.07 0.11 -0.04 2.15 2.32 2b3wA9 GLN 95 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 2b3wA9 GLN 95 HG2 0.05 0.00 -0.20 -0.04 2.40 2.21 2b3wA9 GLN 95 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 2b3wA9 GLN 95 HE21 0.05 0.02 -0.06 -0.04 6.97 6.93 2b3wA9 GLN 95 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 2b3wA9 VAL 96 H 0.01 0.73 -0.01 -0.55 8.24 8.42 2b3wA9 VAL 96 HA 0.14 0.04 0.36 -0.75 4.13 3.91 2b3wA9 VAL 96 HB 0.05 0.05 0.13 -0.04 2.12 2.31 2b3wA9 VAL 96 HG13 0.13 0.00 -0.15 -0.04 0.97 0.90 2b3wA9 VAL 96 HG23 0.04 0.05 0.04 -0.04 0.95 1.03 2b3wA9 MET 97 H 0.05 0.53 -0.17 -0.55 8.47 8.33 2b3wA9 MET 97 HA -0.02 0.03 0.38 -0.75 4.52 4.16 2b3wA9 MET 97 HB2 -0.13 0.03 0.13 -0.04 2.15 2.14 2b3wA9 MET 97 HB3 -0.32 -0.05 -0.00 -0.04 2.03 1.62 2b3wA9 MET 97 HG2 0.03 0.03 0.06 -0.04 2.63 2.70 2b3wA9 MET 97 HG3 -0.75 -0.05 -0.03 -0.04 2.56 1.69 2b3wA9 MET 97 HE3 -0.17 -0.00 -0.02 -0.04 2.10 1.87 2b3wA9 ARG 98 H 0.01 0.50 -0.24 -0.55 8.46 8.17 2b3wA9 ARG 98 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 2b3wA9 ARG 98 HB2 0.03 0.17 0.21 -0.04 1.90 2.27 2b3wA9 ARG 98 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 2b3wA9 ARG 98 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2b3wA9 ARG 98 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2b3wA9 ARG 98 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2b3wA9 ARG 98 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 2b3wA9 LYS 99 H 0.02 0.56 -0.22 -0.55 8.42 8.22 2b3wA9 LYS 99 HA -0.03 0.02 0.42 -0.75 4.32 3.99 2b3wA9 LYS 99 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2b3wA9 LYS 99 HB3 0.04 0.09 0.14 -0.04 1.79 2.01 2b3wA9 LYS 99 HG2 -0.18 -0.02 -0.19 -0.04 1.46 1.03 2b3wA9 LYS 99 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 2b3wA9 LYS 99 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.69 2b3wA9 LYS 99 HD3 0.18 0.02 -0.05 -0.04 1.68 1.79 2b3wA9 LYS 99 HE2 0.11 0.01 -0.04 -0.04 2.99 3.03 2b3wA9 LYS 99 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2b3wA9 ALA 100 H -0.03 0.65 -0.08 -0.55 8.40 8.39 2b3wA9 ALA 100 HA -0.32 0.01 0.36 -0.75 4.34 3.64 2b3wA9 ALA 100 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2b3wA9 LEU 101 H -0.04 0.62 -0.21 -0.55 8.37 8.19 2b3wA9 LEU 101 HA -0.11 0.04 0.45 -0.75 4.35 3.97 2b3wA9 LEU 101 HB2 0.03 0.10 0.11 -0.04 1.64 1.85 2b3wA9 LEU 101 HB3 0.19 -0.05 -0.01 -0.04 1.64 1.73 2b3wA9 LEU 101 HG -0.06 0.17 0.06 -0.04 1.64 1.77 2b3wA9 LEU 101 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 2b3wA9 LEU 101 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.72 2b3wA9 ARG 102 H 0.00 0.59 -0.12 -0.55 8.46 8.38 2b3wA9 ARG 102 HA 0.11 0.02 0.43 -0.75 4.34 4.14 2b3wA9 ARG 102 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2b3wA9 ARG 102 HB3 -0.02 0.07 0.16 -0.04 1.80 1.97 2b3wA9 ARG 102 HG2 -0.00 -0.03 -0.11 -0.04 1.67 1.49 2b3wA9 ARG 102 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 2b3wA9 ARG 102 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 2b3wA9 ARG 102 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 2b3wA9 ALA 103 H -0.07 0.59 -0.15 -0.55 8.40 8.23 2b3wA9 ALA 103 HA -0.05 0.03 0.34 -0.75 4.34 3.91 2b3wA9 ALA 103 HB3 -0.11 0.02 0.03 -0.04 1.41 1.31 2b3wA9 LYS 104 H -0.11 0.29 -0.62 -0.55 8.42 7.43 2b3wA9 LYS 104 HA -0.08 0.08 0.58 -0.75 4.32 4.15 2b3wA9 LYS 104 HB2 -0.17 0.08 0.12 -0.04 1.87 1.85 2b3wA9 LYS 104 HB3 -0.48 0.10 0.18 -0.04 1.79 1.55 2b3wA9 LYS 104 HG2 -0.51 -0.05 -0.13 -0.04 1.46 0.73 2b3wA9 LYS 104 HG3 -0.05 0.07 -0.01 -0.04 1.46 1.43 2b3wA9 LYS 104 HD2 -0.08 -0.11 0.06 -0.04 1.69 1.52 2b3wA9 LYS 104 HD3 -0.10 -0.09 0.02 -0.04 1.68 1.48 2b3wA9 LYS 104 HE2 -0.18 0.02 -0.05 -0.04 2.99 2.74 2b3wA9 LYS 104 HE3 -0.39 -0.01 -0.00 -0.04 2.99 2.55 2b3wA9 PHE 105 H -0.12 0.62 0.06 -0.55 8.34 8.34 2b3wA9 PHE 105 HA -0.15 -0.00 0.42 -0.75 4.62 4.13 2b3wA9 PHE 105 HB2 -0.11 0.08 0.10 -0.04 3.15 3.18 2b3wA9 PHE 105 HB3 -0.13 -0.05 0.00 -0.04 3.06 2.84 2b3wA9 PHE 105 HD2 -0.21 0.03 -0.29 -0.04 7.28 6.78 2b3wA9 PHE 105 HE2 -0.45 -0.05 -0.07 -0.04 7.38 6.78 2b3wA9 PHE 105 HZ -0.68 -0.05 -0.10 -0.04 7.32 6.45 2b3wA9 GLU 106 H 0.02 0.64 -0.16 -0.55 8.60 8.55 2b3wA9 GLU 106 HA -0.01 0.07 0.57 -0.75 4.29 4.17 2b3wA9 GLU 106 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 2b3wA9 GLU 106 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.85 2b3wA9 GLU 106 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 2b3wA9 GLU 106 HG3 0.01 0.10 -0.01 -0.04 2.34 2.39 2b3wA9 GLN 107 H -0.09 0.25 -0.44 -0.55 8.47 7.64 2b3wA9 GLN 107 HA -0.16 -0.01 0.39 -0.75 4.36 3.83 2b3wA9 GLN 107 HB2 -0.13 0.23 0.33 -0.04 2.15 2.54 2b3wA9 GLN 107 HB3 -0.32 0.12 0.20 -0.04 2.02 1.98 2b3wA9 GLN 107 HG2 -0.17 -0.00 0.10 -0.04 2.40 2.29 2b3wA9 GLN 107 HG3 -0.58 -0.02 -0.00 -0.04 2.39 1.74 2b3wA9 GLN 107 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.85 2b3wA9 GLN 107 HE22 -0.12 0.01 0.00 -0.04 7.69 7.54 2b3wA9 HIS 108 H -0.11 0.35 -0.38 -0.55 8.41 7.72 2b3wA9 HIS 108 HA -0.08 0.17 1.02 -0.75 4.63 4.99 2b3wA9 HIS 108 HB2 -0.38 0.03 0.19 -0.04 3.26 3.06 2b3wA9 HIS 108 HB3 -0.38 -0.17 0.08 -0.04 3.20 2.69 2b3wA9 HIS 108 HD2 -0.11 0.07 0.01 -0.04 6.97 6.89 2b3wA9 HIS 108 HE1 0.26 -0.02 0.01 -0.04 7.75 7.96 2b3wA9 ALA 109 H -0.02 0.27 0.12 -0.55 8.40 8.23 2b3wA9 ALA 109 HA -0.03 0.19 0.39 -0.75 4.34 4.15 2b3wA9 ALA 109 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2b3wA9 GLU 110 H -0.06 0.12 -0.17 -0.55 8.60 7.94 2b3wA9 GLU 110 HA -0.07 0.14 0.45 -0.75 4.29 4.06 2b3wA9 GLU 110 HB2 -0.11 -0.00 0.03 -0.04 2.09 1.97 2b3wA9 GLU 110 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 2b3wA9 GLU 110 HG2 -0.39 -0.02 -0.06 -0.04 2.34 1.83 2b3wA9 GLU 110 HG3 -0.13 0.07 -0.01 -0.04 2.34 2.23 2b3wA9 LEU 111 H -0.21 0.16 -0.31 -0.55 8.37 7.46 2b3wA9 LEU 111 HA -0.25 0.04 0.59 -0.75 4.35 3.98 2b3wA9 LEU 111 HB2 -0.24 0.27 0.15 -0.04 1.64 1.78 2b3wA9 LEU 111 HB3 -0.34 -0.03 -0.00 -0.04 1.64 1.22 2b3wA9 LEU 111 HG -1.00 -0.06 0.03 -0.04 1.64 0.57 2b3wA9 LEU 111 HD13 -1.17 0.04 -0.01 -0.04 0.93 -0.25 2b3wA9 LEU 111 HD23 -1.01 -0.01 -0.02 -0.04 0.89 -0.20 2b3wA9 ARG 112 H -0.02 0.55 -0.03 -0.55 8.46 8.41 2b3wA9 ARG 112 HA -0.00 -0.02 0.48 -0.75 4.34 4.04 2b3wA9 ARG 112 HB2 0.03 0.58 0.20 -0.04 1.90 2.67 2b3wA9 ARG 112 HB3 -0.02 0.05 0.18 -0.04 1.80 1.96 2b3wA9 ARG 112 HG2 -0.04 -0.01 -0.13 -0.04 1.67 1.45 2b3wA9 ARG 112 HG3 -0.05 -0.11 0.01 -0.04 1.67 1.48 2b3wA9 ARG 112 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 2b3wA9 ARG 112 HD3 0.00 0.09 -0.15 -0.04 3.22 3.13 2b3wA9 ALA 113 H -0.04 0.57 -0.13 -0.55 8.40 8.25 2b3wA9 ALA 113 HA -0.03 0.06 0.44 -0.75 4.34 4.06 2b3wA9 ALA 113 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2b3wA9 LEU 114 H -0.06 0.27 -0.47 -0.55 8.37 7.56 2b3wA9 LEU 114 HA 0.02 0.09 0.55 -0.75 4.35 4.26 2b3wA9 LEU 114 HB2 -0.10 0.08 0.20 -0.04 1.64 1.78 2b3wA9 LEU 114 HB3 -0.09 0.13 0.25 -0.04 1.64 1.90 2b3wA9 LEU 114 HG 0.25 -0.01 -0.22 -0.04 1.64 1.62 2b3wA9 LEU 114 HD13 -0.14 -0.03 0.04 -0.04 0.93 0.76 2b3wA9 LEU 114 HD23 -0.18 -0.04 -0.06 -0.04 0.89 0.57 2b3wA9 LEU 115 H -0.09 0.72 -0.04 -0.55 8.37 8.42 2b3wA9 LEU 115 HA 0.15 -0.03 0.40 -0.75 4.35 4.11 2b3wA9 LEU 115 HB2 -0.96 -0.02 0.10 -0.04 1.64 0.71 2b3wA9 LEU 115 HB3 -0.44 0.17 0.20 -0.04 1.64 1.53 2b3wA9 LEU 115 HG -0.30 0.02 -0.21 -0.04 1.64 1.11 2b3wA9 LEU 115 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.74 2b3wA9 LEU 115 HD23 -1.19 -0.01 -0.08 -0.04 0.89 -0.43 2b3wA9 LEU 116 H -0.07 0.58 -0.19 -0.55 8.37 8.14 2b3wA9 LEU 116 HA -0.03 0.03 0.43 -0.75 4.35 4.02 2b3wA9 LEU 116 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 2b3wA9 LEU 116 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 2b3wA9 LEU 116 HG -0.09 0.25 0.05 -0.04 1.64 1.82 2b3wA9 LEU 116 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2b3wA9 LEU 116 HD23 -0.08 -0.06 -0.11 -0.04 0.89 0.59 2b3wA9 ALA 117 H 0.04 0.27 -0.59 -0.55 8.40 7.57 2b3wA9 ALA 117 HA 0.08 0.09 0.64 -0.75 4.34 4.39 2b3wA9 ALA 117 HB3 0.08 0.04 0.21 -0.04 1.41 1.69 2b3wA9 THR 118 H 0.08 0.37 -0.34 -0.55 8.28 7.84 2b3wA9 THR 118 HA 0.02 0.03 0.63 -0.75 4.39 4.32 2b3wA9 THR 118 HB -0.04 -0.14 0.06 -0.04 4.32 4.16 2b3wA9 THR 118 HG23 0.07 0.05 -0.01 -0.04 1.22 1.29 2b3wA9 ALA 119 H 0.04 0.22 -0.53 -0.55 8.40 7.58 2b3wA9 ALA 119 HA 0.01 0.00 0.74 -0.75 4.34 4.33 2b3wA9 ALA 119 HB3 0.01 0.06 0.09 -0.04 1.41 1.54 2b3wA9 PRO 120 HA 0.00 0.07 0.36 -0.51 4.44 4.37 2b3wA9 PRO 120 HB2 0.01 -0.04 0.22 -0.04 2.28 2.43 2b3wA9 PRO 120 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 2b3wA9 PRO 120 HG2 0.01 -0.10 0.03 -0.04 2.03 1.92 2b3wA9 PRO 120 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 2b3wA9 PRO 120 HD2 -0.03 -0.00 -0.12 -0.04 3.68 3.48 2b3wA9 PRO 120 HD3 0.08 0.23 0.27 -0.04 3.65 4.20 2b3wA9 ALA 121 H -0.01 0.55 0.22 -0.55 8.40 8.61 2b3wA9 ALA 121 HA -0.02 -0.20 0.62 -0.75 4.34 3.98 2b3wA9 ALA 121 HB3 -0.04 0.11 0.15 -0.04 1.41 1.59 2b3wA9 LYS 122 H -0.01 0.66 0.33 -0.55 8.42 8.85 2b3wA9 LYS 122 HA 0.02 0.18 0.86 -0.75 4.32 4.63 2b3wA9 LYS 122 HB2 0.01 0.02 -0.04 -0.04 1.87 1.82 2b3wA9 LYS 122 HB3 0.00 -0.07 0.03 -0.04 1.79 1.72 2b3wA9 LYS 122 HG2 0.03 -0.03 -0.28 -0.04 1.46 1.14 2b3wA9 LYS 122 HG3 0.05 0.03 -0.02 -0.04 1.46 1.48 2b3wA9 LYS 122 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 2b3wA9 LYS 122 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 2b3wA9 LYS 122 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 2b3wA9 LYS 122 HE3 0.00 -0.04 -0.10 -0.04 2.99 2.81 2b3wA9 LEU 123 H 0.06 0.20 0.15 -0.55 8.37 8.23 2b3wA9 LEU 123 HA 0.12 0.16 0.64 -0.75 4.35 4.51 2b3wA9 LEU 123 HB2 0.18 0.05 0.21 -0.04 1.64 2.04 2b3wA9 LEU 123 HB3 0.32 -0.03 0.03 -0.04 1.64 1.92 2b3wA9 LEU 123 HG 0.05 0.05 0.00 -0.04 1.64 1.70 2b3wA9 LEU 123 HD13 0.13 -0.00 -0.12 -0.04 0.93 0.89 2b3wA9 LEU 123 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 2b3wA9 VAL 124 H 0.08 0.70 0.32 -0.55 8.24 8.79 2b3wA9 VAL 124 HA -0.06 0.05 0.89 -0.75 4.13 4.26 2b3wA9 VAL 124 HB -0.07 0.05 -0.08 -0.04 2.12 1.97 2b3wA9 VAL 124 HG13 -0.11 -0.04 -0.21 -0.04 0.97 0.57 2b3wA9 VAL 124 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.56 2b3wA9 GLU 125 H -0.31 0.14 0.23 -0.55 8.60 8.11 2b3wA9 GLU 125 HA -0.85 0.46 1.12 -0.75 4.29 4.28 2b3wA9 GLU 125 HB2 -1.05 0.05 0.06 -0.04 2.09 1.12 2b3wA9 GLU 125 HB3 -0.19 0.02 0.24 -0.04 1.99 2.02 2b3wA9 GLU 125 HG2 -0.01 -0.16 -0.24 -0.04 2.34 1.89 2b3wA9 GLU 125 HG3 -0.04 0.25 0.10 -0.04 2.34 2.60 2b3wA9 HIS 126 H -0.27 0.51 0.11 -0.55 8.41 8.22 2b3wA9 HIS 126 HA -0.28 -0.05 0.77 -0.75 4.63 4.31 2b3wA9 HIS 126 HB2 -0.25 0.08 -0.02 -0.04 3.26 3.02 2b3wA9 HIS 126 HB3 -0.45 0.07 0.15 -0.04 3.20 2.93 2b3wA9 HIS 126 HD2 -0.35 -0.08 -0.17 -0.04 6.97 6.32 2b3wA9 HIS 126 HE1 -0.08 0.09 -0.14 -0.04 7.75 7.57 2b3wA9 THR 127 H -0.24 0.12 -0.09 -0.55 8.28 7.53 2b3wA9 THR 127 HA 0.03 0.07 0.55 -0.75 4.39 4.29 2b3wA9 THR 127 HB 0.04 0.39 0.19 -0.04 4.32 4.90 2b3wA9 THR 127 HG23 0.24 0.01 0.05 -0.04 1.22 1.48 2b3wA9 GLU 128 H -0.09 0.30 0.20 -0.55 8.60 8.46 2b3wA9 GLU 128 HA -0.02 0.21 0.26 -0.75 4.29 3.99 2b3wA9 GLU 128 HB2 0.18 -0.00 -0.06 -0.04 2.09 2.17 2b3wA9 GLU 128 HB3 0.13 0.03 -0.03 -0.04 1.99 2.08 2b3wA9 GLU 128 HG2 0.09 0.04 0.02 -0.04 2.34 2.45 2b3wA9 GLU 128 HG3 0.11 0.02 0.05 -0.04 2.34 2.47 2b3wA9 ASN 129 H 0.27 -0.09 -0.07 -0.55 8.53 8.10 2b3wA9 ASN 129 HA 0.09 0.22 0.64 -0.75 4.76 4.96 2b3wA9 ASN 129 HB2 0.16 -0.03 0.05 -0.04 2.88 3.01 2b3wA9 ASN 129 HB3 0.10 -0.03 -0.01 -0.04 2.79 2.81 2b3wA9 ASN 129 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 2b3wA9 ASN 129 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 2b3wA9 ASP 130 H 0.12 -0.06 -0.29 -0.55 8.40 7.62 2b3wA9 ASP 130 HA 0.06 0.20 0.63 -0.75 4.63 4.76 2b3wA9 ASP 130 HB2 0.04 0.06 -0.19 -0.04 2.71 2.59 2b3wA9 ASP 130 HB3 0.08 -0.09 0.05 -0.04 2.70 2.70 2b3wA9 ALA 131 H 0.06 0.22 -0.04 -0.55 8.40 8.09 2b3wA9 ALA 131 HA -0.04 0.02 0.47 -0.75 4.34 4.04 2b3wA9 ALA 131 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 2b3wA9 TYR 132 H 0.07 0.42 0.37 -0.55 8.29 8.60 2b3wA9 TYR 132 HA -0.17 0.28 0.41 -0.75 4.56 4.32 2b3wA9 TYR 132 HB2 -0.11 0.14 -0.15 -0.04 3.06 2.91 2b3wA9 TYR 132 HB3 -0.11 -0.05 -0.06 -0.04 2.98 2.72 2b3wA9 TYR 132 HD2 -0.95 0.06 0.03 -0.04 7.15 6.24 2b3wA9 TYR 132 HE2 -1.17 -0.01 0.03 -0.04 6.85 5.65 2b3wA9 TRP 133 H -0.82 0.29 0.33 -0.55 7.97 7.23 2b3wA9 TRP 133 HA -0.09 -0.06 0.48 -0.75 4.62 4.20 2b3wA9 TRP 133 HB2 0.10 0.25 0.01 -0.04 3.23 3.54 2b3wA9 TRP 133 HB3 0.08 -0.10 0.28 -0.04 3.23 3.45 2b3wA9 TRP 133 HD1 0.13 0.03 -0.11 -0.04 7.22 7.23 2b3wA9 TRP 133 HE1 0.05 0.06 -0.03 -0.04 10.20 10.24 2b3wA9 TRP 133 HE3 0.02 -0.18 0.09 -0.04 7.59 7.47 2b3wA9 TRP 133 HZ2 0.23 0.05 -0.03 -0.04 7.44 7.65 2b3wA9 TRP 133 HZ3 0.04 -0.04 -0.13 -0.04 7.13 6.96 2b3wA9 TRP 133 HH2 0.06 -0.09 -0.28 -0.04 7.19 6.84 2b3wA9 GLY 134 H -0.07 0.39 -0.51 -0.55 8.43 7.70 2b3wA9 GLY 134 HA2 -0.02 0.03 0.70 -0.51 4.01 4.21 2b3wA9 GLY 134 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 2b3wA9 ASP 135 H -0.21 0.95 0.42 -0.55 8.40 9.00 2b3wA9 ASP 135 HA -0.22 0.18 0.44 -0.75 4.63 4.28 2b3wA9 ASP 135 HB2 -0.24 0.13 0.03 -0.04 2.71 2.59 2b3wA9 ASP 135 HB3 -0.55 -0.10 0.12 -0.04 2.70 2.13 2b3wA9 GLY 136 H -0.27 0.02 -0.22 -0.55 8.43 7.41 2b3wA9 GLY 136 HA2 -0.19 0.16 0.28 -0.51 4.01 3.75 2b3wA9 GLY 136 HA3 -0.40 0.14 0.27 -0.51 4.01 3.51 2b3wA9 GLY 137 H -0.60 -0.16 -0.77 -0.55 8.43 6.35 2b3wA9 GLY 137 HA2 -0.56 -0.03 0.06 -0.51 4.01 2.97 2b3wA9 GLY 137 HA3 -0.09 0.25 0.44 -0.51 4.01 4.10 2b3wA9 HIS 138 H -0.47 0.01 -0.43 -0.55 8.41 6.98 2b3wA9 HIS 138 HA -0.06 0.11 0.35 -0.75 4.63 4.29 2b3wA9 HIS 138 HB2 -0.04 -0.02 0.15 -0.04 3.26 3.31 2b3wA9 HIS 138 HB3 -0.04 0.22 -0.08 -0.04 3.20 3.26 2b3wA9 HIS 138 HD2 -0.05 0.10 -0.28 -0.04 6.97 6.70 2b3wA9 HIS 138 HE1 -0.05 0.15 0.00 -0.04 7.75 7.81 2b3wA9 GLY 139 H -0.29 -0.07 0.00 -0.55 8.43 7.53 2b3wA9 GLY 139 HA2 -0.14 -0.06 0.44 -0.51 4.01 3.74 2b3wA9 GLY 139 HA3 -0.07 0.20 0.58 -0.51 4.01 4.21 2b3wA9 LYS 140 H -0.08 0.45 -0.57 -0.55 8.42 7.67 2b3wA9 LYS 140 HA -0.10 0.02 0.61 -0.75 4.32 4.09 2b3wA9 LYS 140 HB2 0.20 0.07 0.15 -0.04 1.87 2.25 2b3wA9 LYS 140 HB3 0.02 -0.00 0.14 -0.04 1.79 1.91 2b3wA9 LYS 140 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.37 2b3wA9 LYS 140 HG3 0.04 0.07 0.05 -0.04 1.46 1.58 2b3wA9 LYS 140 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 2b3wA9 LYS 140 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2b3wA9 LYS 140 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2b3wA9 LYS 140 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2b3wA9 GLY 141 H -0.24 0.48 -0.33 -0.55 8.43 7.79 2b3wA9 GLY 141 HA2 -0.19 0.31 0.59 -0.51 4.01 4.21 2b3wA9 GLY 141 HA3 -0.27 -0.15 -0.25 -0.51 4.01 2.84 2b3wA9 LYS 142 H -0.20 0.11 0.02 -0.55 8.42 7.79 2b3wA9 LYS 142 HA -0.21 0.03 0.41 -0.75 4.32 3.79 2b3wA9 LYS 142 HB2 -0.83 0.02 0.28 -0.04 1.87 1.29 2b3wA9 LYS 142 HB3 -0.47 -0.03 0.15 -0.04 1.79 1.40 2b3wA9 LYS 142 HG2 -0.24 0.03 -0.02 -0.04 1.46 1.19 2b3wA9 LYS 142 HG3 -0.30 0.02 -0.42 -0.04 1.46 0.72 2b3wA9 LYS 142 HD2 -0.16 0.09 -0.04 -0.04 1.69 1.53 2b3wA9 LYS 142 HD3 -1.00 -0.03 0.01 -0.04 1.68 0.61 2b3wA9 LYS 142 HE2 -0.16 0.04 0.02 -0.04 2.99 2.85 2b3wA9 LYS 142 HE3 -0.32 -0.08 0.03 -0.04 2.99 2.58 2b3wA9 ASN 143 H -0.12 0.22 0.08 -0.55 8.53 8.16 2b3wA9 ASN 143 HA -0.01 0.06 0.15 -0.75 4.76 4.21 2b3wA9 ASN 143 HB2 -0.08 0.10 -0.09 -0.04 2.88 2.77 2b3wA9 ASN 143 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.77 2b3wA9 ASN 143 HD21 0.08 -0.02 0.01 -0.04 7.03 7.06 2b3wA9 ASN 143 HD22 0.06 0.34 0.27 -0.04 7.74 8.37 2b3wA9 ARG 144 H -0.05 0.04 -0.89 -0.55 8.46 7.01 2b3wA9 ARG 144 HA 0.12 0.07 0.34 -0.75 4.34 4.12 2b3wA9 ARG 144 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 2b3wA9 ARG 144 HB3 0.23 0.05 -0.02 -0.04 1.80 2.02 2b3wA9 ARG 144 HG2 0.23 -0.03 0.04 -0.04 1.67 1.87 2b3wA9 ARG 144 HG3 0.05 0.04 0.04 -0.04 1.67 1.76 2b3wA9 ARG 144 HD2 0.52 -0.01 -0.09 -0.04 3.22 3.60 2b3wA9 ARG 144 HD3 0.16 0.02 -0.00 -0.04 3.22 3.36 2b3wA9 LEU 145 H 0.40 0.14 -0.55 -0.55 8.37 7.82 2b3wA9 LEU 145 HA 0.17 0.06 0.42 -0.75 4.35 4.25 2b3wA9 LEU 145 HB2 0.49 -0.06 0.21 -0.04 1.64 2.25 2b3wA9 LEU 145 HB3 0.30 0.27 0.27 -0.04 1.64 2.44 2b3wA9 LEU 145 HG 0.14 0.02 -0.15 -0.04 1.64 1.60 2b3wA9 LEU 145 HD13 -0.44 -0.00 0.05 -0.04 0.93 0.50 2b3wA9 LEU 145 HD23 0.11 -0.01 0.12 -0.04 0.89 1.07 2b3wA9 GLY 146 H 0.21 0.27 0.07 -0.55 8.43 8.43 2b3wA9 GLY 146 HA2 0.27 0.03 0.45 -0.51 4.01 4.25 2b3wA9 GLY 146 HA3 0.20 0.20 0.35 -0.51 4.01 4.25 2b3wA9 TYR 147 H 0.25 0.30 -0.42 -0.55 8.29 7.86 2b3wA9 TYR 147 HA 0.05 0.09 0.58 -0.75 4.56 4.52 2b3wA9 TYR 147 HB2 0.04 -0.03 -0.00 -0.04 3.06 3.02 2b3wA9 TYR 147 HB3 0.06 0.13 0.14 -0.04 2.98 3.27 2b3wA9 TYR 147 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2b3wA9 TYR 147 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2b3wA9 LEU 148 H 0.20 0.66 0.06 -0.55 8.37 8.75 2b3wA9 LEU 148 HA -0.00 0.02 0.53 -0.75 4.35 4.14 2b3wA9 LEU 148 HB2 0.06 0.13 0.20 -0.04 1.64 2.00 2b3wA9 LEU 148 HB3 0.04 -0.03 0.08 -0.04 1.64 1.69 2b3wA9 LEU 148 HG 0.23 0.42 0.13 -0.04 1.64 2.38 2b3wA9 LEU 148 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 2b3wA9 LEU 148 HD23 0.16 -0.02 0.03 -0.04 0.89 1.01 2b3wA9 LEU 149 H 0.08 0.65 -0.08 -0.55 8.37 8.47 2b3wA9 LEU 149 HA 0.00 0.04 0.47 -0.75 4.35 4.10 2b3wA9 LEU 149 HB2 0.15 0.06 0.20 -0.04 1.64 2.00 2b3wA9 LEU 149 HB3 0.11 -0.01 0.01 -0.04 1.64 1.71 2b3wA9 LEU 149 HG 0.12 0.08 0.03 -0.04 1.64 1.83 2b3wA9 LEU 149 HD13 0.30 0.02 -0.03 -0.04 0.93 1.17 2b3wA9 LEU 149 HD23 0.14 0.00 0.00 -0.04 0.89 0.99 2b3wA9 MET 150 H -0.02 0.39 -0.32 -0.55 8.47 7.98 2b3wA9 MET 150 HA -0.05 0.07 0.54 -0.75 4.52 4.33 2b3wA9 MET 150 HB2 -0.13 0.07 0.29 -0.04 2.15 2.34 2b3wA9 MET 150 HB3 -0.10 -0.02 0.06 -0.04 2.03 1.92 2b3wA9 MET 150 HG2 0.00 0.09 0.13 -0.04 2.63 2.81 2b3wA9 MET 150 HG3 0.05 0.16 0.19 -0.04 2.56 2.91 2b3wA9 MET 150 HE3 0.14 0.02 -0.08 -0.04 2.10 2.15 2b3wA9 GLU 151 H -0.23 0.64 -0.04 -0.55 8.60 8.43 2b3wA9 GLU 151 HA -0.16 0.04 0.55 -0.75 4.29 3.97 2b3wA9 GLU 151 HB2 -0.12 0.10 0.22 -0.04 2.09 2.26 2b3wA9 GLU 151 HB3 -0.10 -0.03 0.05 -0.04 1.99 1.86 2b3wA9 GLU 151 HG2 -0.34 -0.03 0.05 -0.04 2.34 1.99 2b3wA9 GLU 151 HG3 -0.63 0.26 0.09 -0.04 2.34 2.02 2b3wA9 LEU 152 H -0.08 0.69 -0.10 -0.55 8.37 8.33 2b3wA9 LEU 152 HA -0.06 0.01 0.45 -0.75 4.35 4.00 2b3wA9 LEU 152 HB2 -0.03 0.04 0.13 -0.04 1.64 1.74 2b3wA9 LEU 152 HB3 -0.09 0.10 0.15 -0.04 1.64 1.75 2b3wA9 LEU 152 HG -0.12 -0.01 -0.16 -0.04 1.64 1.31 2b3wA9 LEU 152 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 2b3wA9 LEU 152 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 2b3wA9 ARG 153 H -0.11 0.66 -0.17 -0.55 8.46 8.29 2b3wA9 ARG 153 HA -0.16 0.00 0.39 -0.75 4.34 3.82 2b3wA9 ARG 153 HB2 -0.11 0.04 0.10 -0.04 1.90 1.89 2b3wA9 ARG 153 HB3 -0.07 0.07 0.22 -0.04 1.80 1.98 2b3wA9 ARG 153 HG2 -0.04 -0.02 -0.20 -0.04 1.67 1.36 2b3wA9 ARG 153 HG3 -0.07 -0.01 -0.10 -0.04 1.67 1.46 2b3wA9 ARG 153 HD2 0.00 0.10 -0.14 -0.04 3.22 3.14 2b3wA9 ARG 153 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.04 2b3wA9 GLU 154 H -0.08 0.61 -0.22 -0.55 8.60 8.37 2b3wA9 GLU 154 HA -0.04 0.03 0.52 -0.75 4.29 4.05 2b3wA9 GLU 154 HB2 -0.06 0.04 0.16 -0.04 2.09 2.19 2b3wA9 GLU 154 HB3 -0.07 0.14 0.24 -0.04 1.99 2.26 2b3wA9 GLU 154 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.07 2b3wA9 GLU 154 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 2b3wA9 GLN 155 H -0.06 0.62 -0.13 -0.55 8.47 8.35 2b3wA9 GLN 155 HA -0.03 0.01 0.41 -0.75 4.36 3.99 2b3wA9 GLN 155 HB2 -0.04 0.07 0.14 -0.04 2.15 2.28 2b3wA9 GLN 155 HB3 -0.04 0.09 0.19 -0.04 2.02 2.22 2b3wA9 GLN 155 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.23 2b3wA9 GLN 155 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 2b3wA9 GLN 155 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2b3wA9 GLN 155 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 2b3wA9 LEU 156 H -0.07 0.76 -0.10 -0.55 8.37 8.41 2b3wA9 LEU 156 HA -0.04 0.02 0.47 -0.75 4.35 4.05 2b3wA9 LEU 156 HB2 -0.11 0.08 0.09 -0.04 1.64 1.66 2b3wA9 LEU 156 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.54 2b3wA9 LEU 156 HG -0.08 0.15 0.04 -0.04 1.64 1.71 2b3wA9 LEU 156 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 2b3wA9 LEU 156 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2b3wA9 ALA 157 H -0.05 0.42 -0.37 -0.55 8.40 7.85 2b3wA9 ALA 157 HA -0.02 0.06 0.64 -0.75 4.34 4.27 2b3wA9 ALA 157 HB3 -0.02 0.06 0.17 -0.04 1.41 1.58 2b3wA9 ILE 158 H -0.02 0.54 -0.10 -0.55 8.25 8.12 2b3wA9 ILE 158 HA -0.01 0.03 0.49 -0.75 4.18 3.93 2b3wA9 ILE 158 HB -0.02 0.17 0.18 -0.04 1.89 2.18 2b3wA9 ILE 158 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2b3wA9 ILE 158 HG13 -0.02 0.31 0.15 -0.04 1.21 1.62 2b3wA9 ILE 158 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2b3wA9 ILE 158 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2b3wA9 GLU 159 H -0.02 0.52 -0.16 -0.55 8.60 8.39 2b3wA9 GLU 159 HA -0.02 0.02 0.40 -0.75 4.29 3.94 2b3wA9 GLU 159 HB2 -0.02 0.11 0.14 -0.04 2.09 2.28 2b3wA9 GLU 159 HB3 -0.02 0.11 0.06 -0.04 1.99 2.09 2b3wA9 GLU 159 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2b3wA9 GLU 159 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 2b3wA9 LYS 160 H -0.02 0.36 -0.50 -0.55 8.42 7.71 2b3wA9 LYS 160 HA 0.01 0.05 0.56 -0.75 4.32 4.19 2b3wA9 LYS 160 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 2b3wA9 LYS 160 HB3 0.01 0.11 0.20 -0.04 1.79 2.07 2b3wA9 LYS 160 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.41 2b3wA9 LYS 160 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 2b3wA9 LYS 160 HD2 0.00 -0.00 0.08 -0.04 1.69 1.73 2b3wA9 LYS 160 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 2b3wA9 LYS 160 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 2b3wA9 LYS 160 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2b3wA9 LEU 161 H -0.01 0.68 -0.01 -0.55 8.37 8.49 2b3wA9 LEU 161 HA -0.01 0.02 0.46 -0.75 4.35 4.06 2b3wA9 LEU 161 HB2 -0.02 0.07 0.23 -0.04 1.64 1.87 2b3wA9 LEU 161 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 2b3wA9 LEU 161 HG 0.02 -0.04 0.08 -0.04 1.64 1.66 2b3wA9 LEU 161 HD13 0.03 0.03 0.01 -0.04 0.93 0.95 2b3wA9 LEU 161 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2b3wA9 GLU 162 H -0.08 0.19 -0.98 -0.55 8.60 7.18 2b3wA9 GLU 162 HA -0.11 0.02 0.47 -0.75 4.29 3.92 2b3wA9 GLU 162 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 2b3wA9 GLU 162 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.01 2b3wA9 GLU 162 HG2 0.07 0.02 -0.02 -0.04 2.34 2.37 2b3wA9 GLU 162 HG3 0.03 -0.07 0.03 -0.04 2.34 2.28 2b3wA9 HIS 163 H -0.32 0.39 -0.70 -0.55 8.41 7.24 2b3wA9 HIS 163 HA -0.13 0.01 0.58 -0.75 4.63 4.33 2b3wA9 HIS 163 HB2 -0.13 -0.10 0.12 -0.04 3.26 3.11 2b3wA9 HIS 163 HB3 -0.12 0.07 0.17 -0.04 3.20 3.28 2b3wA9 HIS 163 HD2 -0.15 -0.07 0.13 -0.04 6.97 6.84 2b3wA9 HIS 163 HE1 -0.07 -0.06 0.05 -0.04 7.75 7.62 2b3wA9 HIS 164 H -0.05 0.56 0.46 -0.55 8.41 8.83 2b3wA9 HIS 164 HA -0.20 0.10 0.63 -0.75 4.63 4.40 2b3wA9 HIS 164 HB2 -0.03 -0.04 -0.10 -0.04 3.26 3.06 2b3wA9 HIS 164 HB3 -0.18 -0.08 -0.04 -0.04 3.20 2.86 2b3wA9 HIS 164 HD2 -0.16 -0.02 -0.00 -0.04 6.97 6.75 2b3wA9 HIS 164 HE1 -0.16 -0.01 -0.03 -0.04 7.75 7.51 2b3wA9 HIS 165 H -0.55 0.20 0.01 -0.55 8.41 7.52 2b3wA9 HIS 165 HA 0.07 0.25 0.77 -0.75 4.63 4.97 2b3wA9 HIS 165 HB2 0.01 -0.04 0.08 -0.04 3.26 3.28 2b3wA9 HIS 165 HB3 -0.01 0.05 0.11 -0.04 3.20 3.31 2b3wA9 HIS 165 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 2b3wA9 HIS 165 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 2b3wA9 HIS 166 H 0.23 0.31 -0.24 -0.55 8.41 8.17 2b3wA9 HIS 166 HA -0.01 0.07 0.21 -0.75 4.63 4.15 2b3wA9 HIS 166 HB2 0.08 0.11 0.09 -0.04 3.26 3.49 2b3wA9 HIS 166 HB3 0.10 -0.07 0.06 -0.04 3.20 3.24 2b3wA9 HIS 166 HD2 0.05 -0.01 -0.19 -0.04 6.97 6.78 2b3wA9 HIS 166 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2b3wA9 HIS 167 H 0.29 -0.14 -0.10 -0.55 8.41 7.92 2b3wA9 HIS 167 HA 0.11 0.23 0.76 -0.75 4.63 4.98 2b3wA9 HIS 167 HB2 0.17 -0.01 -0.16 -0.04 3.26 3.22 2b3wA9 HIS 167 HB3 0.12 -0.01 -0.06 -0.04 3.20 3.21 2b3wA9 HIS 167 HD2 0.07 -0.01 0.09 -0.04 6.97 7.08 2b3wA9 HIS 167 HE1 0.04 -0.02 0.00 -0.04 7.75 7.73 2b3wA9 HIS 168 H 0.26 -0.08 -0.04 -0.55 8.41 8.01 2b3wA9 HIS 168 HA 0.10 0.27 0.55 -0.75 4.63 4.80 2b3wA9 HIS 168 HB2 0.05 0.08 -0.14 -0.04 3.26 3.22 2b3wA9 HIS 168 HB3 0.06 -0.02 0.01 -0.04 3.20 3.20 2b3wA9 HIS 168 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 2b3wA9 HIS 168 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73